REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xoc_1_A DATA FIRST_RESID 17 DATA SEQUENCE KPQQGGDLVV GSIGEPTLFN SLYSTDDAST DIENMLYSFL TKTDEKLNVK DATA SEQUENCE LSLAESIKEL DGGLAYDVKI KKGVKFHDGK ELTADDVVFT YSVPLSKDYK DATA SEQUENCE GERGSTYEML KSVEKKGDYE VLFKLKYKDG NFYNNALDST AILPKHILGN DATA SEQUENCE VPIADLEENE FNRKKPIGSG PFKFKEWKQG QYIKLEANDD YFEGRPYLDT DATA SEQUENCE VTYKVIPDAN AAEAQLQAGD INFFNVPATD YKTAEKFNNL KIVTDLALSY DATA SEQUENCE VYIGWNEKNE LFKDKKVRQA LTTALDRESI VSQVLDGDGE VAYIPESPLS DATA SEQUENCE WNYPKDIDVP KFEYNEKKAK QMLAEAGWKD TNGDGILDKD GKKFSFTLKT DATA SEQUENCE NQGNKVREDI AVVVQEQLKK IGIEVKTQIV EWSALVEQMN PPNWDFDAMV DATA SEQUENCE MGWSLSTFPD QYDIFHSSQI KKGLNYVWYK NAEADKLMKD AKSISDRKQY DATA SEQUENCE SKEYEQIYQK IAEDQPYTFL YYPNNHMAMP ENLEGYKYHP KRDLYNIEKW DATA SEQUENCE WLAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.155 176.600 -0.742 0.000 0.988 17 K CA 0.000 56.131 56.287 -0.260 0.000 0.838 17 K CB 0.000 32.440 32.500 -0.100 0.000 1.064 18 P HA 0.116 nan 4.420 nan 0.000 0.266 18 P C -1.150 175.409 177.300 -1.235 0.000 1.195 18 P CA 0.274 62.038 63.100 -2.227 0.000 0.768 18 P CB 0.543 31.054 31.700 -1.982 0.000 0.838 19 Q N 1.788 120.983 119.800 -1.009 0.000 2.333 19 Q HA 0.263 4.603 4.340 -0.001 0.000 0.267 19 Q C -0.374 175.605 176.000 -0.035 0.000 1.012 19 Q CA -0.591 55.054 55.803 -0.262 0.000 0.824 19 Q CB 2.395 31.151 28.738 0.031 0.000 1.290 19 Q HN 0.480 nan 8.270 nan 0.000 0.449 20 Q N 0.361 120.209 119.800 0.080 0.000 2.299 20 Q HA 0.535 4.875 4.340 -0.001 0.000 0.246 20 Q C -0.256 175.834 176.000 0.151 0.000 0.935 20 Q CA 0.229 56.147 55.803 0.191 0.000 0.887 20 Q CB 0.826 29.647 28.738 0.139 0.000 1.223 20 Q HN 0.863 nan 8.270 nan 0.000 0.439 21 G N 0.569 109.471 108.800 0.170 0.000 2.362 21 G HA2 0.392 4.352 3.960 -0.001 0.000 0.656 21 G HA3 0.392 4.352 3.960 -0.001 0.000 0.656 21 G C -0.417 174.570 174.900 0.145 0.000 1.376 21 G CA -0.286 44.892 45.100 0.129 0.000 0.971 21 G HN 1.247 nan 8.290 nan 0.000 0.636 22 G N -0.243 108.620 108.800 0.105 0.000 2.612 22 G HA2 0.441 4.401 3.960 -0.001 0.000 0.686 22 G HA3 0.441 4.401 3.960 -0.001 0.000 0.686 22 G C -1.154 173.797 174.900 0.084 0.000 1.274 22 G CA 0.116 45.273 45.100 0.095 0.000 0.849 22 G HN 1.266 nan 8.290 nan 0.000 0.595 23 D N -0.054 120.382 120.400 0.060 0.000 2.696 23 D HA 0.478 5.117 4.640 -0.001 0.000 0.251 23 D C -0.658 175.662 176.300 0.032 0.000 1.188 23 D CA -0.437 53.581 54.000 0.031 0.000 0.876 23 D CB 2.551 43.352 40.800 0.002 0.000 1.334 23 D HN 0.376 nan 8.370 nan 0.000 0.540 24 L N 2.186 123.418 121.223 0.015 0.000 2.295 24 L HA 0.377 4.717 4.340 -0.001 0.000 0.285 24 L C -0.968 175.896 176.870 -0.009 0.000 1.035 24 L CA -0.526 54.330 54.840 0.027 0.000 0.806 24 L CB 1.680 43.751 42.059 0.020 0.000 1.214 24 L HN 0.146 nan 8.230 nan 0.000 0.426 25 V N 5.903 125.834 119.914 0.029 0.000 2.349 25 V HA 0.364 4.483 4.120 -0.001 0.000 0.284 25 V C -0.386 175.750 176.094 0.070 0.000 1.014 25 V CA -0.738 61.567 62.300 0.009 0.000 0.826 25 V CB 1.541 33.351 31.823 -0.022 0.000 1.009 25 V HN 0.461 nan 8.190 nan 0.000 0.431 26 V N 4.090 124.038 119.914 0.056 0.000 2.406 26 V HA 0.577 4.697 4.120 -0.001 0.000 0.272 26 V C 1.032 177.127 176.094 0.001 0.000 1.043 26 V CA -0.209 62.164 62.300 0.122 0.000 0.915 26 V CB 1.501 33.367 31.823 0.072 0.000 0.988 26 V HN 0.890 nan 8.190 nan 0.000 0.466 27 G N 2.996 111.863 108.800 0.112 0.000 2.372 27 G HA2 0.482 4.442 3.960 -0.001 0.000 0.283 27 G HA3 0.482 4.442 3.960 -0.001 0.000 0.283 27 G C -0.270 174.676 174.900 0.077 0.000 1.177 27 G CA -0.158 44.952 45.100 0.017 0.000 0.842 27 G HN 0.725 nan 8.290 nan 0.000 0.503 28 S N 1.138 116.762 115.700 -0.127 0.000 2.538 28 S HA 0.346 4.815 4.470 -0.001 0.000 0.288 28 S C 1.018 175.602 174.600 -0.028 0.000 1.108 28 S CA -0.846 57.264 58.200 -0.150 0.000 0.971 28 S CB 1.165 64.019 63.200 -0.577 0.000 1.041 28 S HN 0.809 nan 8.310 nan 0.000 0.483 29 I N 1.925 122.500 120.570 0.009 0.000 3.684 29 I HA 0.489 4.658 4.170 -0.001 0.000 0.304 29 I C 0.743 176.819 176.117 -0.069 0.000 1.278 29 I CA -0.214 61.080 61.300 -0.009 0.000 1.272 29 I CB -0.278 37.724 38.000 0.003 0.000 1.029 29 I HN 0.514 nan 8.210 nan 0.000 0.458 30 G N 1.479 110.201 108.800 -0.130 0.000 2.643 30 G HA2 0.390 4.350 3.960 -0.001 0.000 0.305 30 G HA3 0.390 4.350 3.960 -0.001 0.000 0.305 30 G C -1.486 173.526 174.900 0.186 0.000 1.387 30 G CA -0.436 44.582 45.100 -0.136 0.000 0.982 30 G HN 0.274 nan 8.290 nan 0.000 0.501 31 E N 2.513 122.935 120.200 0.371 0.000 2.283 31 E HA 0.388 4.737 4.350 -0.001 0.000 0.278 31 E C -2.018 174.858 176.600 0.461 0.000 1.027 31 E CA -1.618 55.028 56.400 0.410 0.000 0.843 31 E CB 1.407 31.347 29.700 0.400 0.000 1.062 31 E HN 0.174 nan 8.360 nan 0.000 0.401 32 P HA 0.028 nan 4.420 nan 0.000 0.271 32 P C -0.196 177.268 177.300 0.274 0.000 1.244 32 P CA -0.109 63.127 63.100 0.228 0.000 0.793 32 P CB 0.762 32.480 31.700 0.030 0.000 0.984 33 T N -0.960 113.693 114.554 0.166 0.000 3.071 33 T HA 0.298 4.648 4.350 -0.001 0.000 0.239 33 T C 0.457 175.192 174.700 0.059 0.000 0.997 33 T CA 0.356 62.550 62.100 0.156 0.000 1.134 33 T CB -0.208 68.699 68.868 0.065 0.000 0.928 33 T HN 0.468 nan 8.240 nan 0.000 0.453 34 L N -2.145 118.993 121.223 -0.141 0.000 2.838 34 L HA 0.622 4.962 4.340 -0.001 0.000 0.266 34 L C -1.905 174.767 176.870 -0.330 0.000 1.040 34 L CA -1.334 53.295 54.840 -0.352 0.000 0.906 34 L CB 1.490 43.503 42.059 -0.076 0.000 1.501 34 L HN 0.001 nan 8.230 nan 0.000 0.407 35 F N 1.610 121.686 119.950 0.210 0.000 2.363 35 F HA 0.566 5.092 4.527 -0.001 0.000 0.366 35 F C 0.080 176.101 175.800 0.368 0.000 1.083 35 F CA -0.454 57.704 58.000 0.263 0.000 1.176 35 F CB 1.042 40.165 39.000 0.205 0.000 1.432 35 F HN 0.524 nan 8.300 nan 0.000 0.482 36 N N 1.017 119.959 118.700 0.403 0.000 2.905 36 N HA -0.026 4.713 4.740 -0.001 0.000 0.255 36 N C 0.469 176.096 175.510 0.195 0.000 1.199 36 N CA 0.100 53.308 53.050 0.264 0.000 0.911 36 N CB 1.509 40.206 38.487 0.350 0.000 1.550 36 N HN 0.340 nan 8.380 nan 0.000 0.599 37 S N 2.685 118.440 115.700 0.091 0.000 2.469 37 S HA -0.068 4.402 4.470 -0.001 0.000 0.238 37 S C 1.708 176.333 174.600 0.041 0.000 0.998 37 S CA 0.556 58.824 58.200 0.113 0.000 0.957 37 S CB -0.227 63.055 63.200 0.138 0.000 0.764 37 S HN 0.594 nan 8.310 nan 0.000 0.514 38 L N -1.277 119.884 121.223 -0.105 0.000 2.376 38 L HA 0.099 4.439 4.340 -0.001 0.000 0.219 38 L C 1.711 178.312 176.870 -0.447 0.000 1.133 38 L CA 0.984 55.623 54.840 -0.336 0.000 0.816 38 L CB -0.406 41.278 42.059 -0.625 0.000 0.933 38 L HN 0.349 nan 8.230 nan 0.000 0.449 39 Y N -1.528 118.867 120.300 0.157 0.000 2.585 39 Y HA 0.124 4.674 4.550 -0.001 0.000 0.272 39 Y C 1.761 177.732 175.900 0.118 0.000 1.119 39 Y CA -0.422 57.755 58.100 0.127 0.000 1.255 39 Y CB 0.227 38.732 38.460 0.075 0.000 1.284 39 Y HN -0.011 nan 8.280 nan 0.000 0.499 40 S N 0.501 116.354 115.700 0.255 0.000 2.572 40 S HA 0.130 4.600 4.470 -0.001 0.000 0.279 40 S C 0.907 175.629 174.600 0.202 0.000 1.341 40 S CA 0.335 58.660 58.200 0.210 0.000 1.043 40 S CB 1.132 64.461 63.200 0.215 0.000 0.887 40 S HN 0.405 nan 8.310 nan 0.000 0.516 41 T N -2.722 111.947 114.554 0.192 0.000 3.043 41 T HA 0.227 4.577 4.350 -0.001 0.000 0.272 41 T C -0.135 174.717 174.700 0.254 0.000 0.990 41 T CA -0.154 62.086 62.100 0.233 0.000 0.897 41 T CB -0.342 68.681 68.868 0.259 0.000 1.111 41 T HN 0.837 nan 8.240 nan 0.000 0.529 42 D N 0.345 120.889 120.400 0.240 0.000 2.433 42 D HA 0.278 4.918 4.640 -0.001 0.000 0.236 42 D C -0.281 176.226 176.300 0.345 0.000 1.026 42 D CA -0.459 53.739 54.000 0.331 0.000 0.884 42 D CB 2.232 43.234 40.800 0.337 0.000 1.384 42 D HN -0.186 nan 8.370 nan 0.000 0.477 43 D N 1.046 121.666 120.400 0.367 0.000 2.219 43 D HA -0.047 4.592 4.640 -0.001 0.000 0.205 43 D C 2.013 178.445 176.300 0.221 0.000 0.970 43 D CA 1.465 55.612 54.000 0.245 0.000 0.851 43 D CB 0.054 40.962 40.800 0.181 0.000 0.943 43 D HN 0.526 nan 8.370 nan 0.000 0.488 44 A N -0.322 122.671 122.820 0.289 0.000 1.873 44 A HA -0.133 4.186 4.320 -0.001 0.000 0.215 44 A C 2.352 180.019 177.584 0.138 0.000 1.186 44 A CA 1.794 53.981 52.037 0.250 0.000 0.616 44 A CB -0.661 18.549 19.000 0.350 0.000 0.823 44 A HN 0.194 nan 8.150 nan 0.000 0.442 45 S N -0.213 115.622 115.700 0.225 0.000 2.359 45 S HA -0.151 4.319 4.470 -0.001 0.000 0.224 45 S C 2.027 176.756 174.600 0.215 0.000 1.035 45 S CA 1.909 60.247 58.200 0.230 0.000 1.018 45 S CB -0.655 62.679 63.200 0.223 0.000 0.876 45 S HN 0.694 nan 8.310 nan 0.000 0.448 46 T N 2.163 116.831 114.554 0.190 0.000 2.788 46 T HA -0.097 4.253 4.350 -0.001 0.000 0.268 46 T C 1.395 176.149 174.700 0.089 0.000 1.044 46 T CA 1.272 63.472 62.100 0.166 0.000 1.139 46 T CB -0.501 68.458 68.868 0.151 0.000 0.867 46 T HN 0.293 nan 8.240 nan 0.000 0.454 47 D N 1.120 121.537 120.400 0.029 0.000 2.133 47 D HA -0.079 4.561 4.640 -0.001 0.000 0.195 47 D C 2.057 178.254 176.300 -0.172 0.000 0.997 47 D CA 0.855 54.818 54.000 -0.062 0.000 0.840 47 D CB -0.190 40.568 40.800 -0.070 0.000 0.947 47 D HN 0.282 nan 8.370 nan 0.000 0.452 48 I N 1.027 121.447 120.570 -0.250 0.000 2.286 48 I HA -0.138 4.031 4.170 -0.001 0.000 0.245 48 I C 2.176 178.183 176.117 -0.184 0.000 1.104 48 I CA 0.850 61.927 61.300 -0.371 0.000 1.397 48 I CB -1.048 36.589 38.000 -0.605 0.000 1.072 48 I HN 0.072 nan 8.210 nan 0.000 0.417 49 E N 1.113 121.362 120.200 0.082 0.000 2.097 49 E HA -0.259 4.090 4.350 -0.001 0.000 0.196 49 E C 1.709 178.551 176.600 0.404 0.000 1.000 49 E CA 1.632 58.247 56.400 0.358 0.000 0.804 49 E CB -0.250 29.756 29.700 0.509 0.000 0.740 49 E HN 0.508 nan 8.360 nan 0.000 0.454 50 N N -0.429 118.424 118.700 0.254 0.000 2.459 50 N HA -0.036 4.704 4.740 -0.001 0.000 0.181 50 N C 1.431 177.021 175.510 0.134 0.000 1.046 50 N CA 0.780 53.969 53.050 0.231 0.000 0.904 50 N CB 0.152 38.631 38.487 -0.013 0.000 0.964 50 N HN 0.155 nan 8.380 nan 0.000 0.444 51 M N -0.829 118.777 119.600 0.010 0.000 2.447 51 M HA 0.107 4.587 4.480 -0.001 0.000 0.266 51 M C 1.340 177.646 176.300 0.010 0.000 1.120 51 M CA 0.738 56.030 55.300 -0.013 0.000 1.166 51 M CB 0.158 32.656 32.600 -0.170 0.000 1.349 51 M HN 0.096 nan 8.290 nan 0.000 0.463 52 L N -1.195 119.956 121.223 -0.120 0.000 2.179 52 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 52 L C 0.178 176.878 176.870 -0.283 0.000 1.096 52 L CA 0.630 55.308 54.840 -0.270 0.000 0.779 52 L CB -0.157 41.462 42.059 -0.734 0.000 0.922 52 L HN 0.138 nan 8.230 nan 0.000 0.443 53 Y N -1.539 118.844 120.300 0.138 0.000 2.621 53 Y HA 0.450 5.000 4.550 -0.001 0.000 0.334 53 Y C 0.359 176.265 175.900 0.010 0.000 1.074 53 Y CA -1.185 56.919 58.100 0.005 0.000 1.149 53 Y CB 1.428 39.786 38.460 -0.171 0.000 1.302 53 Y HN -0.277 nan 8.280 nan 0.000 0.501 54 S N 0.334 116.063 115.700 0.048 0.000 2.664 54 S HA 0.774 5.243 4.470 -0.001 0.000 0.304 54 S C -1.529 172.854 174.600 -0.362 0.000 1.099 54 S CA -0.731 57.523 58.200 0.090 0.000 1.003 54 S CB 0.939 64.247 63.200 0.181 0.000 1.092 54 S HN 0.387 nan 8.310 nan 0.000 0.525 55 F N 0.161 120.209 119.950 0.164 0.000 2.588 55 F HA 0.433 4.960 4.527 -0.001 0.000 0.310 55 F C 0.921 176.775 175.800 0.091 0.000 1.082 55 F CA -0.915 57.152 58.000 0.112 0.000 0.929 55 F CB 1.088 40.141 39.000 0.088 0.000 1.254 55 F HN 0.370 nan 8.300 nan 0.000 0.455 56 L N 0.409 121.766 121.223 0.223 0.000 2.079 56 L HA -0.078 4.261 4.340 -0.001 0.000 0.210 56 L C 1.050 177.974 176.870 0.089 0.000 1.081 56 L CA 1.517 56.433 54.840 0.127 0.000 0.752 56 L CB -0.522 41.591 42.059 0.089 0.000 0.896 56 L HN 0.816 nan 8.230 nan 0.000 0.433 57 T N -3.326 111.267 114.554 0.065 0.000 2.864 57 T HA 0.520 4.870 4.350 -0.001 0.000 0.289 57 T C -0.735 173.991 174.700 0.042 0.000 1.082 57 T CA -0.881 61.220 62.100 0.002 0.000 1.009 57 T CB 2.913 71.676 68.868 -0.176 0.000 1.234 57 T HN -0.027 nan 8.240 nan 0.000 0.526 58 K N 0.253 120.671 120.400 0.029 0.000 2.535 58 K HA 0.470 4.789 4.320 -0.001 0.000 0.251 58 K C -1.418 175.220 176.600 0.064 0.000 0.942 58 K CA -0.500 55.817 56.287 0.051 0.000 0.798 58 K CB 2.257 34.837 32.500 0.134 0.000 1.267 58 K HN 0.756 nan 8.250 nan 0.000 0.434 59 T N 3.492 118.078 114.554 0.052 0.000 2.743 59 T HA 0.109 4.458 4.350 -0.001 0.000 0.293 59 T C -0.319 174.454 174.700 0.122 0.000 0.945 59 T CA -0.459 61.682 62.100 0.068 0.000 1.030 59 T CB 0.729 69.625 68.868 0.047 0.000 0.912 59 T HN 0.659 nan 8.240 nan 0.000 0.483 60 D N 2.104 122.537 120.400 0.055 0.000 2.447 60 D HA 0.047 4.687 4.640 -0.001 0.000 0.265 60 D C 1.407 177.505 176.300 -0.336 0.000 1.250 60 D CA -0.694 53.276 54.000 -0.051 0.000 1.046 60 D CB 0.610 41.464 40.800 0.090 0.000 1.095 60 D HN 0.461 nan 8.370 nan 0.000 0.555 61 E N 0.125 120.067 120.200 -0.430 0.000 2.333 61 E HA -0.220 4.129 4.350 -0.001 0.000 0.198 61 E C 0.672 177.058 176.600 -0.357 0.000 1.007 61 E CA 1.001 57.051 56.400 -0.582 0.000 0.845 61 E CB -0.347 29.177 29.700 -0.293 0.000 0.766 61 E HN 0.559 nan 8.360 nan 0.000 0.507 62 K N 0.764 121.051 120.400 -0.188 0.000 2.404 62 K HA 0.233 4.553 4.320 -0.001 0.000 0.194 62 K C 0.459 177.015 176.600 -0.073 0.000 1.023 62 K CA 0.099 56.327 56.287 -0.097 0.000 1.094 62 K CB 0.226 32.706 32.500 -0.032 0.000 0.841 62 K HN 0.046 nan 8.250 nan 0.000 0.523 63 L N 1.028 122.178 121.223 -0.121 0.000 3.938 63 L HA -0.216 4.123 4.340 -0.001 0.000 0.405 63 L C -0.932 175.962 176.870 0.040 0.000 1.202 63 L CA 0.066 54.882 54.840 -0.039 0.000 0.920 63 L CB -1.993 40.068 42.059 0.003 0.000 2.054 63 L HN 0.300 nan 8.230 nan 0.000 0.815 64 N N 0.197 118.911 118.700 0.024 0.000 2.443 64 N HA 0.510 5.249 4.740 -0.001 0.000 0.295 64 N C 0.029 175.573 175.510 0.057 0.000 1.076 64 N CA -0.436 52.645 53.050 0.051 0.000 0.919 64 N CB 2.211 40.724 38.487 0.043 0.000 1.176 64 N HN -0.085 nan 8.380 nan 0.000 0.487 65 V N 2.844 122.800 119.914 0.069 0.000 2.508 65 V HA 0.154 4.274 4.120 -0.001 0.000 0.281 65 V C 0.425 176.555 176.094 0.060 0.000 1.041 65 V CA -0.023 62.297 62.300 0.032 0.000 1.016 65 V CB 0.243 32.058 31.823 -0.013 0.000 0.984 65 V HN 0.412 nan 8.190 nan 0.000 0.478 66 K N 4.526 124.956 120.400 0.051 0.000 2.328 66 K HA 0.591 4.910 4.320 -0.001 0.000 0.246 66 K C -0.651 175.988 176.600 0.066 0.000 0.955 66 K CA -0.851 55.482 56.287 0.077 0.000 0.817 66 K CB 2.488 35.050 32.500 0.104 0.000 1.208 66 K HN 0.441 nan 8.250 nan 0.000 0.432 67 L N 1.205 122.476 121.223 0.081 0.000 2.456 67 L HA 0.040 4.380 4.340 -0.001 0.000 0.272 67 L C 1.361 178.302 176.870 0.119 0.000 1.189 67 L CA 0.370 55.261 54.840 0.085 0.000 0.846 67 L CB 0.910 43.023 42.059 0.089 0.000 1.111 67 L HN 0.777 nan 8.230 nan 0.000 0.475 68 S N 1.716 117.503 115.700 0.146 0.000 3.517 68 S HA 0.075 4.544 4.470 -0.001 0.000 0.173 68 S C 1.011 175.769 174.600 0.264 0.000 0.785 68 S CA -0.145 58.199 58.200 0.240 0.000 0.932 68 S CB -0.275 63.088 63.200 0.270 0.000 1.213 68 S HN 0.542 nan 8.310 nan 0.000 0.772 69 L N 3.062 124.385 121.223 0.166 0.000 2.141 69 L HA 0.446 4.785 4.340 -0.001 0.000 0.209 69 L C 0.955 177.790 176.870 -0.058 0.000 1.094 69 L CA 1.455 56.246 54.840 -0.081 0.000 0.763 69 L CB -1.164 40.847 42.059 -0.081 0.000 0.908 69 L HN 0.435 nan 8.230 nan 0.000 0.437 70 A N -0.355 122.485 122.820 0.033 0.000 2.488 70 A HA 0.051 4.371 4.320 -0.001 0.000 0.249 70 A C 1.344 178.953 177.584 0.042 0.000 1.083 70 A CA 0.206 52.269 52.037 0.044 0.000 0.768 70 A CB 0.018 19.060 19.000 0.070 0.000 1.017 70 A HN 0.508 nan 8.150 nan 0.000 0.496 71 E N 1.251 121.469 120.200 0.029 0.000 2.076 71 E HA -0.006 4.343 4.350 -0.001 0.000 0.190 71 E C 0.449 177.078 176.600 0.048 0.000 0.979 71 E CA 1.147 57.563 56.400 0.027 0.000 0.807 71 E CB 0.110 29.811 29.700 0.001 0.000 0.761 71 E HN 0.841 nan 8.360 nan 0.000 0.454 72 S N -0.877 114.861 115.700 0.063 0.000 2.547 72 S HA 0.536 5.005 4.470 -0.001 0.000 0.270 72 S C -0.878 173.790 174.600 0.113 0.000 1.150 72 S CA -1.037 57.211 58.200 0.080 0.000 0.850 72 S CB 1.349 64.587 63.200 0.062 0.000 1.118 72 S HN 0.125 nan 8.310 nan 0.000 0.461 73 I N 1.311 121.966 120.570 0.142 0.000 2.478 73 I HA 0.518 4.688 4.170 -0.001 0.000 0.287 73 I C -0.960 175.266 176.117 0.183 0.000 1.042 73 I CA -0.628 60.797 61.300 0.207 0.000 1.067 73 I CB 2.288 40.462 38.000 0.289 0.000 1.233 73 I HN 0.649 nan 8.210 nan 0.000 0.431 74 K N 5.890 126.388 120.400 0.164 0.000 2.307 74 K HA 0.316 4.635 4.320 -0.001 0.000 0.263 74 K C -0.565 176.058 176.600 0.038 0.000 0.973 74 K CA -0.428 55.907 56.287 0.081 0.000 0.846 74 K CB 1.348 33.872 32.500 0.040 0.000 1.100 74 K HN 0.517 nan 8.250 nan 0.000 0.438 75 E N 5.066 125.232 120.200 -0.056 0.000 2.290 75 E HA 0.215 4.565 4.350 -0.001 0.000 0.277 75 E C -0.804 175.631 176.600 -0.273 0.000 1.035 75 E CA -0.295 55.914 56.400 -0.317 0.000 0.873 75 E CB 0.493 30.028 29.700 -0.275 0.000 1.029 75 E HN 0.531 nan 8.360 nan 0.000 0.419 76 L N 3.086 124.098 121.223 -0.352 0.000 2.286 76 L HA 0.341 4.681 4.340 -0.001 0.000 0.265 76 L C -0.154 176.591 176.870 -0.208 0.000 1.012 76 L CA -1.099 53.615 54.840 -0.211 0.000 0.818 76 L CB 1.411 43.382 42.059 -0.148 0.000 1.337 76 L HN 0.585 nan 8.230 nan 0.000 0.438 77 D N 1.463 121.784 120.400 -0.131 0.000 2.701 77 D HA -0.186 4.453 4.640 -0.001 0.000 0.235 77 D C 1.053 177.290 176.300 -0.105 0.000 1.155 77 D CA 1.386 55.325 54.000 -0.103 0.000 0.649 77 D CB -1.185 39.557 40.800 -0.096 0.000 1.050 77 D HN 1.055 nan 8.370 nan 0.000 0.425 78 G N -1.233 107.502 108.800 -0.107 0.000 2.187 78 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.261 78 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.261 78 G C 1.160 176.002 174.900 -0.097 0.000 1.000 78 G CA 1.087 46.136 45.100 -0.086 0.000 0.718 78 G HN 1.663 nan 8.290 nan 0.000 0.519 79 G N -1.784 106.908 108.800 -0.181 0.000 2.184 79 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.206 79 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.206 79 G C 0.907 175.728 174.900 -0.132 0.000 0.995 79 G CA 0.555 45.550 45.100 -0.176 0.000 0.651 79 G HN 1.156 nan 8.290 nan 0.000 0.511 80 L N 0.301 121.437 121.223 -0.145 0.000 2.591 80 L HA 0.617 4.957 4.340 -0.001 0.000 0.228 80 L C 1.241 178.031 176.870 -0.133 0.000 1.133 80 L CA 0.910 55.688 54.840 -0.104 0.000 0.880 80 L CB 0.106 42.122 42.059 -0.070 0.000 1.033 80 L HN 0.615 nan 8.230 nan 0.000 0.450 81 A N -1.329 121.340 122.820 -0.251 0.000 2.612 81 A HA 0.708 5.028 4.320 -0.001 0.000 0.293 81 A C -1.979 175.353 177.584 -0.419 0.000 1.075 81 A CA -0.345 51.585 52.037 -0.179 0.000 0.680 81 A CB 1.073 20.009 19.000 -0.106 0.000 1.279 81 A HN 0.017 nan 8.150 nan 0.000 0.411 82 Y N 0.509 120.863 120.300 0.090 0.000 2.354 82 Y HA 0.461 5.011 4.550 -0.001 0.000 0.330 82 Y C -0.607 175.416 175.900 0.204 0.000 1.011 82 Y CA -0.693 57.512 58.100 0.175 0.000 1.099 82 Y CB 2.213 40.847 38.460 0.292 0.000 1.179 82 Y HN 0.705 nan 8.280 nan 0.000 0.442 83 D N 2.912 123.448 120.400 0.226 0.000 2.317 83 D HA 0.483 5.123 4.640 -0.001 0.000 0.234 83 D C -1.314 175.100 176.300 0.190 0.000 1.112 83 D CA -0.110 53.983 54.000 0.155 0.000 0.840 83 D CB 1.278 42.120 40.800 0.069 0.000 1.078 83 D HN 0.257 nan 8.370 nan 0.000 0.486 84 V N 5.018 125.045 119.914 0.188 0.000 2.444 84 V HA 0.337 4.457 4.120 -0.001 0.000 0.294 84 V C 0.169 176.332 176.094 0.116 0.000 1.022 84 V CA -0.855 61.558 62.300 0.189 0.000 0.850 84 V CB 1.640 33.636 31.823 0.289 0.000 0.992 84 V HN 0.382 nan 8.190 nan 0.000 0.426 85 K N 5.155 125.614 120.400 0.099 0.000 2.156 85 K HA 0.670 4.990 4.320 -0.001 0.000 0.271 85 K C -0.903 175.741 176.600 0.073 0.000 0.995 85 K CA -0.446 55.888 56.287 0.080 0.000 0.890 85 K CB 2.029 34.565 32.500 0.060 0.000 1.073 85 K HN 0.520 nan 8.250 nan 0.000 0.454 86 I N 2.892 123.515 120.570 0.088 0.000 2.392 86 I HA 0.178 4.348 4.170 -0.001 0.000 0.295 86 I C 0.177 176.291 176.117 -0.005 0.000 0.985 86 I CA -0.854 60.483 61.300 0.062 0.000 1.221 86 I CB 1.380 39.454 38.000 0.123 0.000 1.366 86 I HN 0.353 nan 8.210 nan 0.000 0.467 87 K N 5.497 125.840 120.400 -0.096 0.000 2.527 87 K HA 0.070 4.390 4.320 -0.001 0.000 0.278 87 K C -0.399 176.052 176.600 -0.248 0.000 0.981 87 K CA 0.177 56.356 56.287 -0.179 0.000 1.009 87 K CB 0.410 32.771 32.500 -0.232 0.000 0.895 87 K HN 0.444 nan 8.250 nan 0.000 0.493 88 K N 0.449 120.630 120.400 -0.365 0.000 2.098 88 K HA 0.235 4.554 4.320 -0.001 0.000 0.261 88 K C 0.786 177.236 176.600 -0.250 0.000 0.987 88 K CA 0.009 55.980 56.287 -0.528 0.000 0.916 88 K CB 1.331 33.405 32.500 -0.710 0.000 1.039 88 K HN 0.830 nan 8.250 nan 0.000 0.455 89 G N 0.257 108.971 108.800 -0.144 0.000 2.143 89 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.249 89 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.249 89 G C -0.006 174.856 174.900 -0.065 0.000 0.981 89 G CA -0.152 44.907 45.100 -0.069 0.000 0.665 89 G HN 0.362 nan 8.290 nan 0.000 0.528 90 V N 1.815 121.655 119.914 -0.124 0.000 2.530 90 V HA 0.481 4.600 4.120 -0.001 0.000 0.282 90 V C 0.308 176.324 176.094 -0.130 0.000 1.048 90 V CA -0.273 61.914 62.300 -0.188 0.000 0.997 90 V CB 1.478 33.040 31.823 -0.435 0.000 0.987 90 V HN 0.241 nan 8.190 nan 0.000 0.477 91 K N 4.225 124.581 120.400 -0.074 0.000 2.207 91 K HA 0.548 4.867 4.320 -0.001 0.000 0.255 91 K C -0.566 175.994 176.600 -0.066 0.000 0.941 91 K CA -0.567 55.711 56.287 -0.016 0.000 0.825 91 K CB 1.739 34.285 32.500 0.077 0.000 1.119 91 K HN 0.364 nan 8.250 nan 0.000 0.430 92 F N 0.812 120.813 119.950 0.086 0.000 2.440 92 F HA 0.056 4.582 4.527 -0.001 0.000 0.323 92 F C 2.135 177.992 175.800 0.095 0.000 1.192 92 F CA 0.214 58.237 58.000 0.037 0.000 1.252 92 F CB 0.379 39.450 39.000 0.118 0.000 1.214 92 F HN 0.655 nan 8.300 nan 0.000 0.578 93 H N -0.621 118.662 119.070 0.355 0.000 2.543 93 H HA -0.120 4.435 4.556 -0.001 0.000 0.286 93 H C 1.053 176.489 175.328 0.180 0.000 1.037 93 H CA 0.842 57.014 56.048 0.207 0.000 1.250 93 H CB -0.104 29.753 29.762 0.157 0.000 1.373 93 H HN 0.496 nan 8.280 nan 0.000 0.580 94 D N -0.947 119.644 120.400 0.318 0.000 2.340 94 D HA 0.058 4.698 4.640 -0.001 0.000 0.220 94 D C 1.727 178.128 176.300 0.168 0.000 1.039 94 D CA 0.613 54.744 54.000 0.218 0.000 0.866 94 D CB 0.037 40.962 40.800 0.208 0.000 0.913 94 D HN 0.381 nan 8.370 nan 0.000 0.523 95 G N -0.076 108.839 108.800 0.192 0.000 2.175 95 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.244 95 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.244 95 G C 0.157 175.128 174.900 0.119 0.000 0.982 95 G CA 0.088 45.267 45.100 0.133 0.000 0.641 95 G HN 0.457 nan 8.290 nan 0.000 0.527 96 K N 0.622 121.119 120.400 0.162 0.000 2.118 96 K HA 0.519 4.839 4.320 -0.001 0.000 0.267 96 K C 0.274 177.020 176.600 0.243 0.000 0.991 96 K CA -0.560 55.801 56.287 0.123 0.000 0.916 96 K CB 1.164 33.614 32.500 -0.084 0.000 1.041 96 K HN 0.267 nan 8.250 nan 0.000 0.455 97 E N 2.498 122.793 120.200 0.159 0.000 2.360 97 E HA 0.042 4.392 4.350 -0.001 0.000 0.269 97 E C -1.049 175.677 176.600 0.210 0.000 1.022 97 E CA -0.228 56.260 56.400 0.145 0.000 0.887 97 E CB 0.514 30.286 29.700 0.121 0.000 0.990 97 E HN 0.394 nan 8.360 nan 0.000 0.426 98 L N 4.959 126.216 121.223 0.057 0.000 2.331 98 L HA 0.407 4.747 4.340 -0.001 0.000 0.278 98 L C -0.207 176.702 176.870 0.065 0.000 1.106 98 L CA 0.174 55.017 54.840 0.005 0.000 0.824 98 L CB 0.514 42.323 42.059 -0.417 0.000 1.142 98 L HN 0.873 nan 8.230 nan 0.000 0.443 99 T N 0.880 115.471 114.554 0.062 0.000 2.804 99 T HA 0.539 4.888 4.350 -0.001 0.000 0.290 99 T C 0.914 175.578 174.700 -0.060 0.000 1.099 99 T CA -0.185 61.851 62.100 -0.107 0.000 1.011 99 T CB 1.295 70.016 68.868 -0.245 0.000 1.291 99 T HN 0.566 nan 8.240 nan 0.000 0.523 100 A N 0.494 123.228 122.820 -0.143 0.000 1.986 100 A HA -0.112 4.207 4.320 -0.001 0.000 0.220 100 A C 1.848 179.413 177.584 -0.031 0.000 1.171 100 A CA 2.250 54.243 52.037 -0.074 0.000 0.640 100 A CB -1.392 17.541 19.000 -0.110 0.000 0.811 100 A HN 0.878 nan 8.150 nan 0.000 0.451 101 D N 0.377 120.756 120.400 -0.034 0.000 2.133 101 D HA -0.142 4.498 4.640 -0.001 0.000 0.195 101 D C 1.399 177.749 176.300 0.084 0.000 0.997 101 D CA 1.519 55.522 54.000 0.006 0.000 0.840 101 D CB -0.330 40.464 40.800 -0.011 0.000 0.947 101 D HN 0.493 nan 8.370 nan 0.000 0.452 102 D N -0.144 120.328 120.400 0.119 0.000 2.149 102 D HA -0.073 4.567 4.640 -0.001 0.000 0.201 102 D C 2.280 178.719 176.300 0.232 0.000 0.972 102 D CA 0.409 54.539 54.000 0.216 0.000 0.835 102 D CB -0.009 40.971 40.800 0.301 0.000 0.966 102 D HN 0.120 nan 8.370 nan 0.000 0.476 103 V N 1.096 121.113 119.914 0.172 0.000 2.358 103 V HA -0.173 3.947 4.120 -0.001 0.000 0.246 103 V C 2.732 178.945 176.094 0.199 0.000 1.047 103 V CA 0.886 63.316 62.300 0.216 0.000 1.035 103 V CB -0.402 31.514 31.823 0.153 0.000 0.658 103 V HN 0.027 nan 8.190 nan 0.000 0.452 104 V N -0.097 119.861 119.914 0.074 0.000 2.295 104 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 104 V C 2.223 178.368 176.094 0.086 0.000 1.049 104 V CA 2.483 64.796 62.300 0.021 0.000 1.024 104 V CB -0.827 30.978 31.823 -0.031 0.000 0.648 104 V HN 0.585 nan 8.190 nan 0.000 0.447 105 F N 1.756 121.697 119.950 -0.015 0.000 2.069 105 F HA -0.244 4.283 4.527 -0.001 0.000 0.298 105 F C 2.401 178.168 175.800 -0.054 0.000 1.113 105 F CA 2.521 60.495 58.000 -0.045 0.000 1.214 105 F CB -0.982 37.975 39.000 -0.071 0.000 0.978 105 F HN 0.131 nan 8.300 nan 0.000 0.474 106 T N -0.579 113.765 114.554 -0.350 0.000 2.708 106 T HA -0.223 4.126 4.350 -0.001 0.000 0.266 106 T C 1.685 176.100 174.700 -0.475 0.000 1.037 106 T CA 1.929 63.692 62.100 -0.563 0.000 1.146 106 T CB -0.726 67.973 68.868 -0.281 0.000 0.865 106 T HN 0.355 nan 8.240 nan 0.000 0.435 107 Y N 1.216 121.372 120.300 -0.241 0.000 2.516 107 Y HA 0.092 4.641 4.550 -0.001 0.000 0.291 107 Y C 2.770 178.513 175.900 -0.262 0.000 1.131 107 Y CA 0.221 58.202 58.100 -0.199 0.000 1.281 107 Y CB -0.153 38.414 38.460 0.179 0.000 1.013 107 Y HN 0.135 nan 8.280 nan 0.000 0.554 108 S N -1.037 114.596 115.700 -0.112 0.000 2.461 108 S HA -0.102 4.367 4.470 -0.001 0.000 0.228 108 S C 2.197 176.655 174.600 -0.237 0.000 1.005 108 S CA 0.702 58.824 58.200 -0.130 0.000 0.942 108 S CB -0.322 62.838 63.200 -0.067 0.000 0.776 108 S HN 0.203 nan 8.310 nan 0.000 0.514 109 V N 3.250 122.927 119.914 -0.395 0.000 2.255 109 V HA -0.116 4.004 4.120 -0.001 0.000 0.247 109 V C -0.806 175.018 176.094 -0.451 0.000 1.051 109 V CA 1.762 63.833 62.300 -0.382 0.000 1.018 109 V CB -1.537 29.999 31.823 -0.477 0.000 0.641 109 V HN 0.368 nan 8.190 nan 0.000 0.445 110 P HA -0.044 nan 4.420 nan 0.000 0.234 110 P C 1.218 178.247 177.300 -0.452 0.000 1.167 110 P CA 0.852 63.270 63.100 -1.137 0.000 0.763 110 P CB 0.023 30.913 31.700 -1.350 0.000 0.835 111 L N -0.965 120.106 121.223 -0.254 0.000 2.558 111 L HA 0.154 4.494 4.340 -0.001 0.000 0.225 111 L C 1.335 178.191 176.870 -0.022 0.000 1.128 111 L CA 0.433 55.224 54.840 -0.082 0.000 0.868 111 L CB -1.252 40.776 42.059 -0.052 0.000 1.006 111 L HN -0.089 nan 8.230 nan 0.000 0.454 112 S N 0.405 116.093 115.700 -0.021 0.000 2.564 112 S HA 0.063 4.532 4.470 -0.001 0.000 0.278 112 S C 1.561 176.217 174.600 0.094 0.000 1.333 112 S CA -0.509 57.715 58.200 0.041 0.000 1.048 112 S CB 0.654 63.885 63.200 0.052 0.000 0.900 112 S HN 0.468 nan 8.310 nan 0.000 0.505 113 K N 2.499 122.946 120.400 0.079 0.000 2.360 113 K HA -0.089 4.231 4.320 -0.001 0.000 0.201 113 K C 0.014 176.674 176.600 0.101 0.000 1.046 113 K CA 1.435 57.775 56.287 0.088 0.000 0.945 113 K CB -0.143 32.395 32.500 0.064 0.000 0.750 113 K HN 0.489 nan 8.250 nan 0.000 0.464 114 D N 0.166 120.629 120.400 0.105 0.000 2.339 114 D HA -0.038 4.602 4.640 -0.001 0.000 0.217 114 D C -0.409 175.977 176.300 0.144 0.000 1.050 114 D CA -0.023 54.036 54.000 0.100 0.000 0.856 114 D CB -0.159 40.687 40.800 0.076 0.000 0.922 114 D HN 0.218 nan 8.370 nan 0.000 0.518 115 Y N 2.214 122.542 120.300 0.047 0.000 2.569 115 Y HA 0.035 4.584 4.550 -0.001 0.000 0.332 115 Y C 0.821 176.780 175.900 0.097 0.000 1.120 115 Y CA 0.218 58.357 58.100 0.066 0.000 1.416 115 Y CB 0.407 38.872 38.460 0.008 0.000 1.210 115 Y HN -0.305 nan 8.280 nan 0.000 0.528 116 K N 4.871 125.044 120.400 -0.379 0.000 2.455 116 K HA 0.266 4.586 4.320 -0.001 0.000 0.206 116 K C 0.626 176.974 176.600 -0.420 0.000 1.027 116 K CA 0.046 56.145 56.287 -0.313 0.000 1.113 116 K CB 0.555 32.989 32.500 -0.109 0.000 0.850 116 K HN 0.836 nan 8.250 nan 0.000 0.503 117 G N 0.641 108.802 108.800 -1.064 0.000 2.547 117 G HA2 0.071 4.030 3.960 -0.001 0.000 0.291 117 G HA3 0.071 4.030 3.960 -0.001 0.000 0.291 117 G C 0.046 174.829 174.900 -0.194 0.000 1.211 117 G CA -0.336 44.470 45.100 -0.489 0.000 0.950 117 G HN 0.068 nan 8.290 nan 0.000 0.504 118 E N -0.683 119.561 120.200 0.074 0.000 2.463 118 E HA 0.126 4.475 4.350 -0.001 0.000 0.193 118 E C 1.554 178.288 176.600 0.224 0.000 1.041 118 E CA -0.044 56.452 56.400 0.161 0.000 0.879 118 E CB 0.429 30.245 29.700 0.193 0.000 0.997 118 E HN 0.166 nan 8.360 nan 0.000 0.478 119 R N -0.368 120.319 120.500 0.312 0.000 2.515 119 R HA 0.242 4.582 4.340 -0.001 0.000 0.294 119 R C 1.419 177.924 176.300 0.342 0.000 1.021 119 R CA 0.242 56.518 56.100 0.294 0.000 1.081 119 R CB 0.027 30.497 30.300 0.283 0.000 1.263 119 R HN 0.183 nan 8.270 nan 0.000 0.557 120 G N 0.154 109.190 108.800 0.393 0.000 2.442 120 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.219 120 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.219 120 G C 1.497 176.534 174.900 0.229 0.000 1.141 120 G CA 0.923 46.231 45.100 0.348 0.000 0.763 120 G HN 0.322 nan 8.290 nan 0.000 0.554 121 S N -0.039 115.770 115.700 0.181 0.000 2.387 121 S HA -0.140 4.330 4.470 -0.001 0.000 0.230 121 S C 2.500 177.115 174.600 0.025 0.000 1.035 121 S CA 2.058 60.351 58.200 0.155 0.000 1.014 121 S CB -0.450 62.857 63.200 0.177 0.000 0.836 121 S HN 0.449 nan 8.310 nan 0.000 0.466 122 T N -0.110 114.370 114.554 -0.124 0.000 2.962 122 T HA -0.028 4.322 4.350 -0.001 0.000 0.270 122 T C 0.737 175.068 174.700 -0.614 0.000 1.088 122 T CA 1.194 63.023 62.100 -0.451 0.000 1.127 122 T CB -0.237 68.187 68.868 -0.740 0.000 0.883 122 T HN 0.639 nan 8.240 nan 0.000 0.493 123 Y N 0.431 120.756 120.300 0.041 0.000 2.453 123 Y HA 0.248 4.798 4.550 -0.001 0.000 0.247 123 Y C 2.066 177.976 175.900 0.016 0.000 1.124 123 Y CA -0.626 57.498 58.100 0.040 0.000 1.243 123 Y CB 0.049 38.488 38.460 -0.035 0.000 1.213 123 Y HN 0.321 nan 8.280 nan 0.000 0.523 124 E N 1.033 121.307 120.200 0.124 0.000 2.338 124 E HA -0.158 4.192 4.350 -0.001 0.000 0.197 124 E C 1.910 178.524 176.600 0.024 0.000 1.007 124 E CA 1.147 57.617 56.400 0.117 0.000 0.849 124 E CB -0.221 29.580 29.700 0.169 0.000 0.774 124 E HN 0.407 nan 8.360 nan 0.000 0.506 125 M N 0.757 120.290 119.600 -0.111 0.000 2.562 125 M HA 0.132 4.612 4.480 -0.001 0.000 0.257 125 M C 0.438 176.490 176.300 -0.413 0.000 1.099 125 M CA 0.707 55.687 55.300 -0.533 0.000 1.099 125 M CB -0.616 31.676 32.600 -0.512 0.000 1.427 125 M HN 0.009 nan 8.290 nan 0.000 0.489 126 L N 2.141 123.254 121.223 -0.183 0.000 2.331 126 L HA 0.181 4.521 4.340 -0.001 0.000 0.278 126 L C 1.582 178.397 176.870 -0.092 0.000 1.106 126 L CA -0.153 54.600 54.840 -0.146 0.000 0.824 126 L CB 1.007 43.063 42.059 -0.004 0.000 1.142 126 L HN 0.295 nan 8.230 nan 0.000 0.443 127 K N 1.574 121.914 120.400 -0.099 0.000 2.099 127 K HA 0.049 4.368 4.320 -0.001 0.000 0.203 127 K C 0.340 176.920 176.600 -0.034 0.000 1.047 127 K CA 0.799 57.053 56.287 -0.055 0.000 0.963 127 K CB 0.471 32.935 32.500 -0.058 0.000 0.759 127 K HN 0.756 nan 8.250 nan 0.000 0.451 128 S N -1.123 114.554 115.700 -0.040 0.000 2.615 128 S HA 0.497 4.967 4.470 -0.001 0.000 0.269 128 S C -1.213 173.355 174.600 -0.053 0.000 1.161 128 S CA -1.079 57.098 58.200 -0.037 0.000 0.817 128 S CB 2.297 65.470 63.200 -0.046 0.000 1.131 128 S HN -0.131 nan 8.310 nan 0.000 0.467 129 V N 1.166 121.027 119.914 -0.087 0.000 2.569 129 V HA 0.583 4.702 4.120 -0.001 0.000 0.301 129 V C -0.948 175.023 176.094 -0.204 0.000 1.044 129 V CA -0.425 61.746 62.300 -0.215 0.000 0.874 129 V CB 1.466 33.168 31.823 -0.202 0.000 1.002 129 V HN 0.961 nan 8.190 nan 0.000 0.424 130 E N 2.772 122.824 120.200 -0.246 0.000 2.248 130 E HA 0.426 4.775 4.350 -0.001 0.000 0.267 130 E C -0.940 175.557 176.600 -0.172 0.000 0.877 130 E CA -0.967 55.336 56.400 -0.162 0.000 0.759 130 E CB 3.019 32.647 29.700 -0.119 0.000 1.182 130 E HN 0.540 nan 8.360 nan 0.000 0.418 131 K N 2.532 122.859 120.400 -0.121 0.000 2.339 131 K HA 0.106 4.426 4.320 -0.001 0.000 0.286 131 K C 0.267 176.817 176.600 -0.083 0.000 1.050 131 K CA -0.154 56.070 56.287 -0.105 0.000 0.956 131 K CB 0.492 32.943 32.500 -0.082 0.000 0.990 131 K HN 0.266 nan 8.250 nan 0.000 0.475 132 K N 2.176 122.531 120.400 -0.076 0.000 2.374 132 K HA 0.220 4.540 4.320 -0.001 0.000 0.202 132 K C 0.287 176.867 176.600 -0.034 0.000 1.040 132 K CA 0.008 56.265 56.287 -0.050 0.000 1.085 132 K CB 1.541 34.014 32.500 -0.044 0.000 0.873 132 K HN 0.850 nan 8.250 nan 0.000 0.539 133 G N 0.288 109.063 108.800 -0.043 0.000 2.328 133 G HA2 0.033 3.993 3.960 -0.001 0.000 0.295 133 G HA3 0.033 3.993 3.960 -0.001 0.000 0.295 133 G C -0.713 174.138 174.900 -0.080 0.000 1.413 133 G CA -0.627 44.453 45.100 -0.032 0.000 0.817 133 G HN -0.205 nan 8.290 nan 0.000 0.546 134 D N -0.893 119.438 120.400 -0.114 0.000 2.221 134 D HA -0.050 4.589 4.640 -0.001 0.000 0.204 134 D C 0.680 176.604 176.300 -0.627 0.000 0.982 134 D CA 1.675 55.460 54.000 -0.358 0.000 0.857 134 D CB 0.072 40.625 40.800 -0.413 0.000 0.934 134 D HN 0.366 nan 8.370 nan 0.000 0.475 135 Y N -0.373 119.916 120.300 -0.019 0.000 2.715 135 Y HA 0.353 4.903 4.550 -0.001 0.000 0.255 135 Y C 0.039 175.927 175.900 -0.021 0.000 1.139 135 Y CA -0.497 57.589 58.100 -0.023 0.000 1.151 135 Y CB 0.765 39.209 38.460 -0.027 0.000 1.201 135 Y HN -0.242 nan 8.280 nan 0.000 0.556 136 E N 0.821 121.049 120.200 0.046 0.000 2.275 136 E HA 0.694 5.044 4.350 -0.001 0.000 0.270 136 E C -1.809 174.766 176.600 -0.043 0.000 0.882 136 E CA -0.656 55.758 56.400 0.024 0.000 0.758 136 E CB 2.056 31.774 29.700 0.029 0.000 1.195 136 E HN -0.046 nan 8.360 nan 0.000 0.419 137 V N 4.137 124.011 119.914 -0.067 0.000 2.789 137 V HA 0.438 4.558 4.120 -0.001 0.000 0.311 137 V C -1.024 174.946 176.094 -0.207 0.000 1.073 137 V CA -0.903 61.276 62.300 -0.201 0.000 0.921 137 V CB 1.855 33.470 31.823 -0.347 0.000 1.009 137 V HN 0.629 nan 8.190 nan 0.000 0.426 138 L N 4.487 125.556 121.223 -0.257 0.000 2.305 138 L HA 0.670 5.010 4.340 -0.001 0.000 0.284 138 L C -1.097 175.612 176.870 -0.269 0.000 1.013 138 L CA 0.192 54.940 54.840 -0.152 0.000 0.819 138 L CB 0.925 42.933 42.059 -0.084 0.000 1.227 138 L HN 0.466 nan 8.230 nan 0.000 0.417 139 F N 4.343 124.276 119.950 -0.027 0.000 2.411 139 F HA 0.500 5.027 4.527 -0.001 0.000 0.350 139 F C 0.338 176.064 175.800 -0.123 0.000 1.114 139 F CA -0.354 57.582 58.000 -0.106 0.000 1.135 139 F CB 1.080 39.993 39.000 -0.145 0.000 1.120 139 F HN 0.309 nan 8.300 nan 0.000 0.495 140 K N 4.167 124.567 120.400 -0.000 0.000 2.292 140 K HA 0.643 4.962 4.320 -0.001 0.000 0.257 140 K C -1.386 175.142 176.600 -0.120 0.000 0.940 140 K CA -0.863 55.390 56.287 -0.057 0.000 0.811 140 K CB 2.062 34.528 32.500 -0.057 0.000 1.120 140 K HN 0.329 nan 8.250 nan 0.000 0.428 141 L N 2.569 123.705 121.223 -0.145 0.000 2.331 141 L HA 0.347 4.687 4.340 -0.001 0.000 0.275 141 L C 1.103 177.863 176.870 -0.183 0.000 1.022 141 L CA -0.233 54.474 54.840 -0.222 0.000 0.812 141 L CB 1.375 43.287 42.059 -0.246 0.000 1.257 141 L HN 0.540 nan 8.230 nan 0.000 0.435 142 K N 1.563 121.804 120.400 -0.265 0.000 2.228 142 K HA 0.062 4.382 4.320 -0.001 0.000 0.202 142 K C -0.821 175.771 176.600 -0.013 0.000 1.051 142 K CA 1.011 57.220 56.287 -0.129 0.000 0.960 142 K CB 0.107 32.563 32.500 -0.074 0.000 0.743 142 K HN 0.589 nan 8.250 nan 0.000 0.458 143 Y N -1.792 118.501 120.300 -0.012 0.000 2.656 143 Y HA 0.385 4.934 4.550 -0.001 0.000 0.334 143 Y C -1.363 174.539 175.900 0.004 0.000 1.179 143 Y CA -1.852 56.246 58.100 -0.004 0.000 1.050 143 Y CB 0.690 39.148 38.460 -0.003 0.000 1.308 143 Y HN -0.378 nan 8.280 nan 0.000 0.456 144 K N 1.496 122.025 120.400 0.215 0.000 2.368 144 K HA 0.312 4.631 4.320 -0.001 0.000 0.282 144 K C -1.280 175.457 176.600 0.229 0.000 1.035 144 K CA 0.047 56.425 56.287 0.152 0.000 0.973 144 K CB 0.440 33.013 32.500 0.122 0.000 0.957 144 K HN 0.693 nan 8.250 nan 0.000 0.474 145 D N 1.480 121.971 120.400 0.152 0.000 2.548 145 D HA 0.125 4.765 4.640 -0.001 0.000 0.214 145 D C 0.674 177.021 176.300 0.079 0.000 1.345 145 D CA -0.440 53.655 54.000 0.158 0.000 0.945 145 D CB 1.294 42.197 40.800 0.171 0.000 1.499 145 D HN 0.562 nan 8.370 nan 0.000 0.579 146 G N 2.796 111.623 108.800 0.044 0.000 2.535 146 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 146 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 146 G C 1.218 175.745 174.900 -0.622 0.000 1.122 146 G CA 0.172 45.127 45.100 -0.241 0.000 0.769 146 G HN 0.522 nan 8.290 nan 0.000 0.549 147 N N -0.160 118.375 118.700 -0.274 0.000 2.364 147 N HA -0.108 4.632 4.740 -0.001 0.000 0.183 147 N C 1.686 177.043 175.510 -0.255 0.000 1.022 147 N CA 0.715 53.623 53.050 -0.237 0.000 0.883 147 N CB -0.168 38.323 38.487 0.007 0.000 0.965 147 N HN 0.414 nan 8.380 nan 0.000 0.438 148 F N 1.145 120.921 119.950 -0.290 0.000 2.039 148 F HA -0.197 4.329 4.527 -0.000 0.000 0.294 148 F C 2.437 177.982 175.800 -0.425 0.000 1.130 148 F CA 1.186 58.986 58.000 -0.334 0.000 1.189 148 F CB -0.944 37.869 39.000 -0.313 0.000 0.983 148 F HN -0.046 nan 8.300 nan 0.000 0.471 149 Y N 1.248 121.156 120.300 -0.653 0.000 2.224 149 Y HA -0.228 4.322 4.550 -0.001 0.000 0.289 149 Y C 2.080 177.650 175.900 -0.550 0.000 1.146 149 Y CA 2.275 59.942 58.100 -0.721 0.000 1.182 149 Y CB -0.513 37.664 38.460 -0.472 0.000 0.983 149 Y HN 0.144 nan 8.280 nan 0.000 0.524 150 N N -0.556 117.850 118.700 -0.489 0.000 2.392 150 N HA -0.045 4.695 4.740 -0.001 0.000 0.177 150 N C 0.493 175.813 175.510 -0.316 0.000 1.066 150 N CA 0.609 53.413 53.050 -0.409 0.000 0.895 150 N CB 0.172 38.327 38.487 -0.554 0.000 0.988 150 N HN 0.450 nan 8.380 nan 0.000 0.457 151 N N 0.226 118.709 118.700 -0.361 0.000 2.486 151 N HA 0.161 4.900 4.740 -0.001 0.000 0.242 151 N C 1.511 176.844 175.510 -0.294 0.000 1.083 151 N CA 0.296 53.206 53.050 -0.233 0.000 0.844 151 N CB -0.152 38.266 38.487 -0.115 0.000 1.527 151 N HN -0.009 nan 8.380 nan 0.000 0.462 152 A N 1.765 124.329 122.820 -0.427 0.000 1.902 152 A HA 0.015 4.335 4.320 -0.001 0.000 0.217 152 A C 2.177 179.577 177.584 -0.306 0.000 1.181 152 A CA 1.000 52.788 52.037 -0.415 0.000 0.623 152 A CB -0.815 17.907 19.000 -0.462 0.000 0.818 152 A HN 0.179 nan 8.150 nan 0.000 0.443 153 L N 0.111 121.010 121.223 -0.539 0.000 2.131 153 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 153 L C 1.888 178.692 176.870 -0.110 0.000 1.092 153 L CA 1.584 56.205 54.840 -0.365 0.000 0.759 153 L CB -0.573 41.104 42.059 -0.637 0.000 0.903 153 L HN 0.615 nan 8.230 nan 0.000 0.435 154 D N -2.765 117.543 120.400 -0.153 0.000 2.360 154 D HA -0.046 4.594 4.640 -0.001 0.000 0.210 154 D C 1.682 177.954 176.300 -0.048 0.000 1.047 154 D CA 0.344 54.299 54.000 -0.074 0.000 0.854 154 D CB 0.128 40.842 40.800 -0.144 0.000 0.936 154 D HN 0.011 nan 8.370 nan 0.000 0.514 155 S N -0.731 114.978 115.700 0.016 0.000 2.517 155 S HA 0.078 4.548 4.470 -0.001 0.000 0.214 155 S C 0.516 175.279 174.600 0.272 0.000 0.991 155 S CA -0.066 58.179 58.200 0.075 0.000 0.906 155 S CB 0.320 63.510 63.200 -0.017 0.000 0.789 155 S HN 0.226 nan 8.310 nan 0.000 0.513 156 T N 3.367 118.077 114.554 0.260 0.000 2.811 156 T HA 0.563 4.913 4.350 -0.001 0.000 0.309 156 T C 0.005 174.651 174.700 -0.088 0.000 1.005 156 T CA -0.376 61.741 62.100 0.027 0.000 0.955 156 T CB 0.938 69.598 68.868 -0.347 0.000 0.970 156 T HN 0.251 nan 8.240 nan 0.000 0.496 157 A N 4.879 127.541 122.820 -0.263 0.000 2.492 157 A HA 0.425 4.744 4.320 -0.001 0.000 0.254 157 A C 0.491 177.781 177.584 -0.491 0.000 1.091 157 A CA -0.511 51.069 52.037 -0.761 0.000 0.768 157 A CB -0.134 18.451 19.000 -0.692 0.000 1.028 157 A HN 0.712 nan 8.150 nan 0.000 0.498 158 I N 3.693 124.056 120.570 -0.345 0.000 2.396 158 I HA 0.152 4.322 4.170 -0.001 0.000 0.289 158 I C 0.256 176.416 176.117 0.072 0.000 1.056 158 I CA 0.278 61.533 61.300 -0.076 0.000 1.365 158 I CB -0.050 37.965 38.000 0.026 0.000 1.407 158 I HN 0.480 nan 8.210 nan 0.000 0.509 159 L N 8.349 129.609 121.223 0.061 0.000 2.344 159 L HA 0.476 4.816 4.340 -0.001 0.000 0.272 159 L C -2.187 174.716 176.870 0.054 0.000 1.035 159 L CA -1.850 53.036 54.840 0.077 0.000 0.807 159 L CB 1.547 43.578 42.059 -0.045 0.000 1.237 159 L HN 0.362 nan 8.230 nan 0.000 0.442 160 P HA 0.101 nan 4.420 nan 0.000 0.286 160 P C -0.196 176.641 177.300 -0.772 0.000 1.321 160 P CA -0.351 62.161 63.100 -0.981 0.000 0.790 160 P CB 1.199 31.940 31.700 -1.598 0.000 0.897 161 K N 3.863 123.895 120.400 -0.614 0.000 2.097 161 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 161 K C 1.747 177.988 176.600 -0.598 0.000 1.049 161 K CA 1.194 56.988 56.287 -0.821 0.000 0.933 161 K CB -0.218 31.975 32.500 -0.512 0.000 0.717 161 K HN 0.586 nan 8.250 nan 0.000 0.442 162 H N -0.835 118.040 119.070 -0.324 0.000 2.561 162 H HA -0.026 4.530 4.556 -0.001 0.000 0.278 162 H C 1.633 176.831 175.328 -0.217 0.000 1.014 162 H CA 0.823 56.734 56.048 -0.228 0.000 1.211 162 H CB -0.051 29.624 29.762 -0.146 0.000 1.365 162 H HN 0.274 nan 8.280 nan 0.000 0.594 163 I N 0.245 120.555 120.570 -0.433 0.000 2.947 163 I HA -0.039 4.131 4.170 -0.001 0.000 0.263 163 I C 1.866 177.810 176.117 -0.289 0.000 1.130 163 I CA 0.349 61.500 61.300 -0.248 0.000 1.448 163 I CB 0.301 38.183 38.000 -0.197 0.000 1.222 163 I HN 0.096 nan 8.210 nan 0.000 0.453 164 L N 0.328 121.269 121.223 -0.469 0.000 2.693 164 L HA 0.286 4.625 4.340 -0.001 0.000 0.235 164 L C 2.213 178.814 176.870 -0.448 0.000 1.127 164 L CA 0.134 54.736 54.840 -0.397 0.000 0.914 164 L CB -0.026 41.820 42.059 -0.355 0.000 1.193 164 L HN 0.190 nan 8.230 nan 0.000 0.502 165 G N 0.162 108.559 108.800 -0.671 0.000 2.509 165 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 165 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 165 G C 1.130 175.881 174.900 -0.249 0.000 1.124 165 G CA 0.488 45.175 45.100 -0.688 0.000 0.776 165 G HN 0.286 nan 8.290 nan 0.000 0.547 166 N N -0.582 118.015 118.700 -0.171 0.000 2.187 166 N HA 0.118 4.858 4.740 -0.001 0.000 0.212 166 N C 0.053 175.536 175.510 -0.044 0.000 1.152 166 N CA -0.259 52.743 53.050 -0.080 0.000 0.872 166 N CB 0.659 39.103 38.487 -0.071 0.000 1.025 166 N HN -0.046 nan 8.380 nan 0.000 0.514 167 V N 2.601 122.490 119.914 -0.042 0.000 2.572 167 V HA 0.227 4.347 4.120 -0.001 0.000 0.291 167 V C -1.888 174.218 176.094 0.021 0.000 1.039 167 V CA -1.226 61.067 62.300 -0.012 0.000 1.055 167 V CB 0.735 32.549 31.823 -0.014 0.000 0.969 167 V HN 0.173 nan 8.190 nan 0.000 0.482 168 P HA 0.153 nan 4.420 nan 0.000 0.264 168 P C 0.969 178.295 177.300 0.043 0.000 1.193 168 P CA 0.125 63.241 63.100 0.027 0.000 0.763 168 P CB 0.483 32.191 31.700 0.013 0.000 0.810 169 I N 2.515 123.125 120.570 0.066 0.000 2.335 169 I HA -0.300 3.870 4.170 -0.001 0.000 0.251 169 I C 2.159 178.329 176.117 0.089 0.000 1.129 169 I CA 1.555 62.914 61.300 0.098 0.000 1.402 169 I CB -0.455 37.611 38.000 0.110 0.000 1.069 169 I HN 0.406 nan 8.210 nan 0.000 0.424 170 A N 0.103 122.955 122.820 0.054 0.000 2.032 170 A HA -0.232 4.088 4.320 -0.001 0.000 0.221 170 A C 1.607 179.183 177.584 -0.014 0.000 1.165 170 A CA 2.045 54.097 52.037 0.025 0.000 0.645 170 A CB -0.387 18.623 19.000 0.017 0.000 0.807 170 A HN 0.402 nan 8.150 nan 0.000 0.453 171 D N -1.401 118.989 120.400 -0.017 0.000 2.395 171 D HA 0.142 4.782 4.640 -0.001 0.000 0.213 171 D C 1.287 177.541 176.300 -0.078 0.000 1.110 171 D CA -0.177 53.794 54.000 -0.049 0.000 0.835 171 D CB 0.374 41.156 40.800 -0.031 0.000 0.965 171 D HN 0.307 nan 8.370 nan 0.000 0.505 172 L N 1.306 122.486 121.223 -0.070 0.000 2.093 172 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 172 L C 2.132 178.841 176.870 -0.268 0.000 1.085 172 L CA 1.709 56.500 54.840 -0.081 0.000 0.755 172 L CB -0.200 41.901 42.059 0.069 0.000 0.904 172 L HN -0.049 nan 8.230 nan 0.000 0.435 173 E N -0.284 119.566 120.200 -0.584 0.000 2.110 173 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 173 E C 1.835 178.242 176.600 -0.322 0.000 0.988 173 E CA 1.306 57.236 56.400 -0.783 0.000 0.804 173 E CB -0.063 29.076 29.700 -0.935 0.000 0.745 173 E HN 0.767 nan 8.360 nan 0.000 0.458 174 E N 0.387 120.457 120.200 -0.216 0.000 2.478 174 E HA -0.112 4.238 4.350 -0.001 0.000 0.198 174 E C 0.392 176.949 176.600 -0.073 0.000 1.046 174 E CA 0.006 56.330 56.400 -0.125 0.000 0.870 174 E CB -0.346 29.293 29.700 -0.101 0.000 0.818 174 E HN 0.058 nan 8.360 nan 0.000 0.527 175 N N 1.433 120.101 118.700 -0.053 0.000 2.454 175 N HA -0.091 4.649 4.740 -0.001 0.000 0.254 175 N C 0.707 176.248 175.510 0.052 0.000 1.228 175 N CA -0.011 53.044 53.050 0.010 0.000 0.900 175 N CB 0.945 39.451 38.487 0.032 0.000 1.089 175 N HN 0.017 nan 8.380 nan 0.000 0.449 176 E N 2.825 123.054 120.200 0.048 0.000 2.267 176 E HA -0.212 4.138 4.350 -0.001 0.000 0.197 176 E C 1.114 177.759 176.600 0.074 0.000 0.998 176 E CA 1.048 57.470 56.400 0.036 0.000 0.830 176 E CB -0.303 29.408 29.700 0.018 0.000 0.751 176 E HN 0.722 nan 8.360 nan 0.000 0.491 177 F N 1.177 121.121 119.950 -0.011 0.000 2.147 177 F HA -0.267 4.260 4.527 -0.001 0.000 0.301 177 F C 1.524 177.354 175.800 0.051 0.000 1.084 177 F CA 1.848 59.857 58.000 0.015 0.000 1.268 177 F CB -0.178 38.838 39.000 0.028 0.000 1.009 177 F HN 0.103 nan 8.300 nan 0.000 0.486 178 N N 0.022 118.885 118.700 0.272 0.000 2.467 178 N HA 0.002 4.741 4.740 -0.001 0.000 0.184 178 N C 1.460 176.991 175.510 0.034 0.000 1.106 178 N CA 0.669 53.856 53.050 0.228 0.000 0.892 178 N CB 0.005 38.597 38.487 0.176 0.000 0.969 178 N HN 0.482 nan 8.380 nan 0.000 0.454 179 R N 0.065 120.568 120.500 0.004 0.000 2.411 179 R HA 0.266 4.605 4.340 -0.001 0.000 0.176 179 R C 0.884 177.227 176.300 0.072 0.000 1.072 179 R CA 0.224 56.364 56.100 0.067 0.000 1.132 179 R CB 0.389 30.685 30.300 -0.006 0.000 1.203 179 R HN -0.078 nan 8.270 nan 0.000 0.537 180 K N 0.321 120.654 120.400 -0.111 0.000 2.447 180 K HA 0.246 4.566 4.320 -0.001 0.000 0.205 180 K C 0.002 176.382 176.600 -0.366 0.000 1.059 180 K CA 0.101 56.238 56.287 -0.251 0.000 1.065 180 K CB 1.118 33.660 32.500 0.070 0.000 0.885 180 K HN -0.124 nan 8.250 nan 0.000 0.545 181 K N 1.617 121.808 120.400 -0.349 0.000 3.123 181 K HA 0.175 4.494 4.320 -0.001 0.000 0.209 181 K C -2.815 173.487 176.600 -0.497 0.000 1.132 181 K CA -1.199 54.916 56.287 -0.287 0.000 0.992 181 K CB 1.285 33.736 32.500 -0.082 0.000 0.773 181 K HN 0.005 nan 8.250 nan 0.000 0.458 182 P HA 0.193 nan 4.420 nan 0.000 0.275 182 P C -0.391 176.611 177.300 -0.497 0.000 1.227 182 P CA -0.094 62.441 63.100 -0.941 0.000 0.781 182 P CB 1.075 32.489 31.700 -0.476 0.000 0.906 183 I N 2.207 122.517 120.570 -0.433 0.000 2.439 183 I HA 0.495 4.664 4.170 -0.001 0.000 0.285 183 I C 0.708 176.992 176.117 0.279 0.000 1.021 183 I CA -0.201 61.154 61.300 0.091 0.000 1.091 183 I CB 1.330 39.431 38.000 0.169 0.000 1.242 183 I HN 0.487 nan 8.210 nan 0.000 0.439 184 G N 3.217 112.043 108.800 0.044 0.000 3.015 184 G HA2 0.507 4.467 3.960 -0.001 0.000 0.281 184 G HA3 0.507 4.467 3.960 -0.001 0.000 0.281 184 G C -0.051 174.645 174.900 -0.340 0.000 1.386 184 G CA -0.244 44.946 45.100 0.150 0.000 0.959 184 G HN 0.486 nan 8.290 nan 0.000 0.522 185 S N -1.165 114.450 115.700 -0.142 0.000 2.593 185 S HA 0.432 4.901 4.470 -0.001 0.000 0.236 185 S C 0.999 175.707 174.600 0.179 0.000 0.991 185 S CA 0.293 58.382 58.200 -0.185 0.000 0.963 185 S CB 0.304 63.276 63.200 -0.381 0.000 0.865 185 S HN 0.957 nan 8.310 nan 0.000 0.488 186 G N 2.449 111.353 108.800 0.173 0.000 2.563 186 G HA2 0.466 4.425 3.960 -0.001 0.000 0.283 186 G HA3 0.466 4.425 3.960 -0.001 0.000 0.283 186 G C -1.555 173.331 174.900 -0.024 0.000 1.309 186 G CA -1.561 43.659 45.100 0.200 0.000 1.022 186 G HN 0.177 nan 8.290 nan 0.000 0.501 187 P HA 0.058 nan 4.420 nan 0.000 0.226 187 P C -0.340 176.406 177.300 -0.923 0.000 1.153 187 P CA 0.818 63.207 63.100 -1.186 0.000 0.777 187 P CB 0.142 31.047 31.700 -1.323 0.000 0.794 188 F N -0.191 119.587 119.950 -0.286 0.000 2.551 188 F HA 0.417 4.943 4.527 -0.001 0.000 0.316 188 F C 0.736 176.333 175.800 -0.338 0.000 1.089 188 F CA -1.063 56.768 58.000 -0.281 0.000 0.915 188 F CB 2.084 40.922 39.000 -0.270 0.000 1.186 188 F HN -0.492 nan 8.300 nan 0.000 0.456 189 K N 1.967 122.201 120.400 -0.276 0.000 2.123 189 K HA 0.376 4.696 4.320 -0.001 0.000 0.259 189 K C -1.009 175.515 176.600 -0.125 0.000 0.960 189 K CA -0.832 55.183 56.287 -0.454 0.000 0.872 189 K CB 1.673 33.887 32.500 -0.477 0.000 1.079 189 K HN 0.504 nan 8.250 nan 0.000 0.440 190 F N 2.837 122.678 119.950 -0.182 0.000 2.538 190 F HA 0.001 4.528 4.527 -0.001 0.000 0.371 190 F C 1.203 176.973 175.800 -0.050 0.000 1.087 190 F CA 0.715 58.645 58.000 -0.116 0.000 1.250 190 F CB 0.669 39.613 39.000 -0.092 0.000 1.110 190 F HN 0.545 nan 8.300 nan 0.000 0.570 191 K N 3.236 123.265 120.400 -0.618 0.000 2.273 191 K HA 0.194 4.514 4.320 -0.001 0.000 0.206 191 K C -0.343 175.913 176.600 -0.573 0.000 1.072 191 K CA 0.199 56.245 56.287 -0.402 0.000 0.953 191 K CB 0.256 32.624 32.500 -0.221 0.000 1.043 191 K HN 0.767 nan 8.250 nan 0.000 0.477 192 E N -0.705 118.984 120.200 -0.853 0.000 2.363 192 E HA 0.117 4.467 4.350 -0.001 0.000 0.281 192 E C -2.244 174.234 176.600 -0.204 0.000 0.953 192 E CA -0.746 55.434 56.400 -0.366 0.000 0.778 192 E CB 1.221 30.911 29.700 -0.017 0.000 1.220 192 E HN 0.129 nan 8.360 nan 0.000 0.431 193 W N 5.726 127.007 121.300 -0.033 0.000 2.453 193 W HA 0.428 5.088 4.660 -0.001 0.000 0.310 193 W C -1.381 175.081 176.519 -0.094 0.000 1.000 193 W CA -1.357 56.020 57.345 0.052 0.000 1.367 193 W CB 0.761 30.454 29.460 0.389 0.000 1.269 193 W HN 0.428 nan 8.180 nan 0.000 0.418 194 K N 4.362 124.712 120.400 -0.083 0.000 2.273 194 K HA 0.180 4.500 4.320 -0.001 0.000 0.287 194 K C 0.235 176.773 176.600 -0.103 0.000 1.089 194 K CA -0.247 55.870 56.287 -0.283 0.000 0.909 194 K CB 0.606 32.661 32.500 -0.741 0.000 1.123 194 K HN 0.390 nan 8.250 nan 0.000 0.473 195 Q N 3.126 122.821 119.800 -0.176 0.000 2.286 195 Q HA 0.117 4.456 4.340 -0.001 0.000 0.290 195 Q C 0.887 176.893 176.000 0.009 0.000 1.049 195 Q CA 1.990 57.691 55.803 -0.171 0.000 0.923 195 Q CB 0.464 29.020 28.738 -0.302 0.000 1.183 195 Q HN 0.869 nan 8.270 nan 0.000 0.383 196 G N 3.007 111.894 108.800 0.145 0.000 2.184 196 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.264 196 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.264 196 G C 0.502 175.482 174.900 0.134 0.000 0.975 196 G CA 0.715 45.896 45.100 0.135 0.000 0.642 196 G HN 0.644 nan 8.290 nan 0.000 0.536 197 Q N -2.083 117.799 119.800 0.136 0.000 2.589 197 Q HA 0.414 4.754 4.340 -0.001 0.000 0.216 197 Q C 0.485 176.641 176.000 0.261 0.000 0.774 197 Q CA 0.834 56.728 55.803 0.152 0.000 0.909 197 Q CB 1.093 29.891 28.738 0.100 0.000 1.283 197 Q HN 1.039 nan 8.270 nan 0.000 0.597 198 Y N -1.749 118.679 120.300 0.212 0.000 2.662 198 Y HA 0.614 5.164 4.550 -0.000 0.000 0.334 198 Y C -1.670 174.338 175.900 0.180 0.000 1.185 198 Y CA -1.314 56.882 58.100 0.160 0.000 1.074 198 Y CB 0.941 39.448 38.460 0.078 0.000 1.330 198 Y HN -0.103 nan 8.280 nan 0.000 0.458 199 I N 2.728 123.461 120.570 0.271 0.000 2.406 199 I HA 0.421 4.590 4.170 -0.001 0.000 0.290 199 I C -0.761 175.418 176.117 0.103 0.000 0.999 199 I CA -0.835 60.508 61.300 0.072 0.000 1.124 199 I CB 1.995 39.877 38.000 -0.196 0.000 1.289 199 I HN 0.587 nan 8.210 nan 0.000 0.441 200 K N 7.475 127.895 120.400 0.032 0.000 2.274 200 K HA 0.710 5.030 4.320 -0.001 0.000 0.262 200 K C -1.478 174.986 176.600 -0.226 0.000 0.961 200 K CA -0.496 55.751 56.287 -0.067 0.000 0.833 200 K CB 1.195 33.689 32.500 -0.011 0.000 1.102 200 K HN 0.549 nan 8.250 nan 0.000 0.436 201 L N 2.775 123.881 121.223 -0.195 0.000 2.341 201 L HA 0.528 4.868 4.340 -0.001 0.000 0.267 201 L C -0.386 176.451 176.870 -0.055 0.000 1.009 201 L CA -0.982 53.757 54.840 -0.168 0.000 0.819 201 L CB 2.107 44.048 42.059 -0.197 0.000 1.323 201 L HN 0.631 nan 8.230 nan 0.000 0.425 202 E N 0.768 120.973 120.200 0.008 0.000 2.256 202 E HA 0.575 4.924 4.350 -0.001 0.000 0.267 202 E C -0.752 175.896 176.600 0.080 0.000 0.892 202 E CA -0.989 55.438 56.400 0.045 0.000 0.775 202 E CB 2.371 32.051 29.700 -0.034 0.000 1.207 202 E HN 0.683 nan 8.360 nan 0.000 0.420 203 A N 2.676 125.517 122.820 0.034 0.000 2.546 203 A HA -0.033 4.286 4.320 -0.001 0.000 0.243 203 A C 0.227 177.651 177.584 -0.267 0.000 1.063 203 A CA -0.024 51.853 52.037 -0.267 0.000 0.757 203 A CB -0.164 18.711 19.000 -0.209 0.000 0.991 203 A HN 0.516 nan 8.150 nan 0.000 0.503 204 N N 2.128 120.596 118.700 -0.388 0.000 2.402 204 N HA 0.066 4.805 4.740 -0.001 0.000 0.252 204 N C 0.149 175.582 175.510 -0.128 0.000 1.118 204 N CA -0.291 52.628 53.050 -0.218 0.000 0.945 204 N CB 0.563 38.958 38.487 -0.155 0.000 1.147 204 N HN 0.510 nan 8.380 nan 0.000 0.495 205 D N 1.463 121.817 120.400 -0.078 0.000 2.263 205 D HA -0.144 4.495 4.640 -0.001 0.000 0.208 205 D C 0.140 176.433 176.300 -0.012 0.000 0.971 205 D CA 1.082 55.051 54.000 -0.051 0.000 0.867 205 D CB 0.242 41.023 40.800 -0.032 0.000 0.929 205 D HN 0.590 nan 8.370 nan 0.000 0.492 206 D N -0.907 119.513 120.400 0.034 0.000 2.463 206 D HA -0.058 4.581 4.640 -0.001 0.000 0.224 206 D C -0.353 176.011 176.300 0.107 0.000 1.174 206 D CA -0.525 53.511 54.000 0.060 0.000 0.829 206 D CB -0.251 40.596 40.800 0.078 0.000 0.993 206 D HN 0.017 nan 8.370 nan 0.000 0.497 207 Y N 1.159 121.429 120.300 -0.050 0.000 2.610 207 Y HA -0.001 4.549 4.550 -0.001 0.000 0.332 207 Y C 1.197 177.070 175.900 -0.046 0.000 1.201 207 Y CA -0.356 57.713 58.100 -0.052 0.000 1.465 207 Y CB 0.140 38.484 38.460 -0.194 0.000 1.283 207 Y HN 0.047 nan 8.280 nan 0.000 0.563 208 F N 1.672 121.181 119.950 -0.735 0.000 2.333 208 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 208 F C 1.095 176.576 175.800 -0.532 0.000 1.083 208 F CA 1.504 59.173 58.000 -0.552 0.000 1.395 208 F CB -0.201 38.540 39.000 -0.431 0.000 1.056 208 F HN 0.550 nan 8.300 nan 0.000 0.529 209 E N 0.813 120.203 120.200 -1.350 0.000 2.463 209 E HA 0.365 4.714 4.350 -0.001 0.000 0.193 209 E C 0.632 177.025 176.600 -0.346 0.000 1.041 209 E CA 0.236 56.188 56.400 -0.746 0.000 0.879 209 E CB 0.262 29.507 29.700 -0.758 0.000 0.997 209 E HN 0.540 nan 8.360 nan 0.000 0.478 210 G N 2.071 110.711 108.800 -0.265 0.000 2.674 210 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.686 210 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.686 210 G C -0.680 174.154 174.900 -0.110 0.000 1.195 210 G CA -0.914 44.092 45.100 -0.157 0.000 0.776 210 G HN 0.142 nan 8.290 nan 0.000 0.654 211 R N 1.817 122.229 120.500 -0.146 0.000 2.638 211 R HA 0.232 4.571 4.340 -0.001 0.000 0.268 211 R C -1.709 174.368 176.300 -0.372 0.000 1.006 211 R CA -0.481 55.493 56.100 -0.209 0.000 1.088 211 R CB 0.009 30.204 30.300 -0.174 0.000 0.950 211 R HN 0.337 nan 8.270 nan 0.000 0.419 212 P HA -0.104 nan 4.420 nan 0.000 0.267 212 P C -0.321 176.784 177.300 -0.325 0.000 1.201 212 P CA 0.415 63.234 63.100 -0.470 0.000 0.775 212 P CB 0.251 31.566 31.700 -0.641 0.000 0.854 213 Y N 0.473 120.784 120.300 0.018 0.000 2.220 213 Y HA -0.011 4.539 4.550 0.000 0.000 0.291 213 Y C 1.318 177.283 175.900 0.108 0.000 1.129 213 Y CA 0.710 58.856 58.100 0.075 0.000 1.161 213 Y CB -0.863 37.701 38.460 0.174 0.000 0.997 213 Y HN 0.150 nan 8.280 nan 0.000 0.522 214 L N 1.456 122.861 121.223 0.303 0.000 2.453 214 L HA -0.044 4.296 4.340 -0.001 0.000 0.272 214 L C 0.970 177.957 176.870 0.195 0.000 1.182 214 L CA -0.112 54.879 54.840 0.252 0.000 0.858 214 L CB 0.478 42.693 42.059 0.260 0.000 1.120 214 L HN 0.208 nan 8.230 nan 0.000 0.474 215 D N 0.350 120.833 120.400 0.140 0.000 2.137 215 D HA -0.028 4.612 4.640 -0.001 0.000 0.202 215 D C 0.828 177.193 176.300 0.109 0.000 0.970 215 D CA 1.225 55.280 54.000 0.092 0.000 0.837 215 D CB 0.272 41.106 40.800 0.058 0.000 0.981 215 D HN 0.716 nan 8.370 nan 0.000 0.475 216 T N -2.415 112.195 114.554 0.094 0.000 2.900 216 T HA 0.610 4.959 4.350 -0.001 0.000 0.303 216 T C -0.788 173.874 174.700 -0.063 0.000 1.142 216 T CA -0.888 61.234 62.100 0.037 0.000 1.007 216 T CB 2.477 71.332 68.868 -0.021 0.000 1.156 216 T HN -0.233 nan 8.240 nan 0.000 0.490 217 V N 1.906 121.694 119.914 -0.210 0.000 2.531 217 V HA 0.631 4.751 4.120 -0.001 0.000 0.301 217 V C -0.189 175.783 176.094 -0.204 0.000 1.034 217 V CA -0.626 61.490 62.300 -0.307 0.000 0.865 217 V CB 1.989 33.416 31.823 -0.661 0.000 0.995 217 V HN 1.165 nan 8.190 nan 0.000 0.424 218 T N 4.328 118.810 114.554 -0.120 0.000 2.792 218 T HA 0.442 4.792 4.350 -0.001 0.000 0.280 218 T C -1.047 173.671 174.700 0.031 0.000 0.990 218 T CA -0.232 61.835 62.100 -0.056 0.000 0.960 218 T CB 0.893 69.702 68.868 -0.099 0.000 0.939 218 T HN 0.541 nan 8.240 nan 0.000 0.439 219 Y N 3.365 123.629 120.300 -0.059 0.000 2.504 219 Y HA 0.419 4.969 4.550 -0.001 0.000 0.339 219 Y C 0.305 176.238 175.900 0.055 0.000 0.974 219 Y CA -0.686 57.399 58.100 -0.024 0.000 1.232 219 Y CB 0.458 38.873 38.460 -0.076 0.000 1.108 219 Y HN 0.424 nan 8.280 nan 0.000 0.509 220 K N 5.316 125.701 120.400 -0.026 0.000 2.234 220 K HA 0.458 4.778 4.320 -0.001 0.000 0.277 220 K C -1.351 175.240 176.600 -0.014 0.000 1.038 220 K CA -0.621 55.692 56.287 0.044 0.000 0.888 220 K CB 0.827 33.328 32.500 0.001 0.000 1.091 220 K HN 0.464 nan 8.250 nan 0.000 0.467 221 V N 6.968 126.934 119.914 0.086 0.000 2.408 221 V HA 0.255 4.375 4.120 -0.001 0.000 0.267 221 V C 0.074 176.196 176.094 0.047 0.000 1.047 221 V CA -0.271 62.074 62.300 0.075 0.000 0.937 221 V CB 0.449 32.373 31.823 0.168 0.000 0.999 221 V HN 0.667 nan 8.190 nan 0.000 0.472 222 I N 7.583 128.157 120.570 0.005 0.000 2.623 222 I HA 0.291 4.460 4.170 -0.001 0.000 0.275 222 I C -2.282 173.836 176.117 0.003 0.000 1.108 222 I CA -1.395 59.896 61.300 -0.016 0.000 1.120 222 I CB 2.313 40.258 38.000 -0.092 0.000 1.249 222 I HN 0.431 nan 8.210 nan 0.000 0.500 223 P HA 0.164 nan 4.420 nan 0.000 0.220 223 P C -0.777 176.540 177.300 0.028 0.000 1.806 223 P CA 0.395 63.519 63.100 0.040 0.000 0.976 223 P CB 0.148 31.888 31.700 0.067 0.000 1.952 224 D N 0.570 120.980 120.400 0.016 0.000 2.251 224 D HA 0.197 4.837 4.640 -0.001 0.000 0.210 224 D C 0.787 177.092 176.300 0.008 0.000 1.304 224 D CA -0.382 53.624 54.000 0.011 0.000 0.912 224 D CB 0.963 41.762 40.800 -0.003 0.000 1.553 224 D HN -0.006 nan 8.370 nan 0.000 0.526 225 A N 3.803 126.653 122.820 0.051 0.000 1.972 225 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 225 A C 1.724 179.339 177.584 0.052 0.000 1.169 225 A CA 1.568 53.674 52.037 0.115 0.000 0.635 225 A CB -0.433 18.655 19.000 0.146 0.000 0.810 225 A HN 0.710 nan 8.150 nan 0.000 0.446 226 N N -0.040 118.673 118.700 0.023 0.000 2.142 226 N HA -0.044 4.695 4.740 -0.001 0.000 0.186 226 N C 1.968 177.457 175.510 -0.035 0.000 1.023 226 N CA 0.903 53.958 53.050 0.007 0.000 0.852 226 N CB -0.233 38.257 38.487 0.006 0.000 0.998 226 N HN 0.496 nan 8.380 nan 0.000 0.424 227 A N 1.222 124.009 122.820 -0.054 0.000 1.933 227 A HA 0.001 4.320 4.320 -0.001 0.000 0.218 227 A C 2.307 179.796 177.584 -0.160 0.000 1.175 227 A CA 1.609 53.595 52.037 -0.086 0.000 0.628 227 A CB -0.683 18.278 19.000 -0.066 0.000 0.814 227 A HN 0.347 nan 8.150 nan 0.000 0.444 228 A N -0.470 122.202 122.820 -0.247 0.000 1.898 228 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 228 A C 1.940 179.222 177.584 -0.503 0.000 1.181 228 A CA 1.577 53.302 52.037 -0.521 0.000 0.620 228 A CB -0.380 18.040 19.000 -0.966 0.000 0.819 228 A HN 0.426 nan 8.150 nan 0.000 0.442 229 E N 0.155 120.196 120.200 -0.265 0.000 2.077 229 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 229 E C 2.349 178.925 176.600 -0.040 0.000 0.989 229 E CA 1.294 57.680 56.400 -0.024 0.000 0.800 229 E CB -0.676 29.095 29.700 0.119 0.000 0.746 229 E HN 0.564 nan 8.360 nan 0.000 0.452 230 A N 1.348 124.112 122.820 -0.093 0.000 1.908 230 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 230 A C 2.138 179.597 177.584 -0.207 0.000 1.181 230 A CA 1.610 53.560 52.037 -0.145 0.000 0.627 230 A CB -0.518 18.419 19.000 -0.105 0.000 0.818 230 A HN 0.242 nan 8.150 nan 0.000 0.445 231 Q N -1.273 118.409 119.800 -0.197 0.000 2.119 231 Q HA -0.125 4.215 4.340 -0.001 0.000 0.201 231 Q C 2.077 177.954 176.000 -0.204 0.000 0.972 231 Q CA 1.258 56.946 55.803 -0.192 0.000 0.847 231 Q CB -0.298 28.329 28.738 -0.185 0.000 0.903 231 Q HN 0.576 nan 8.270 nan 0.000 0.433 232 L N 1.186 122.285 121.223 -0.208 0.000 2.012 232 L HA -0.259 4.081 4.340 -0.001 0.000 0.210 232 L C 2.458 179.153 176.870 -0.291 0.000 1.073 232 L CA 1.940 56.697 54.840 -0.138 0.000 0.748 232 L CB -0.563 41.513 42.059 0.028 0.000 0.891 232 L HN 0.219 nan 8.230 nan 0.000 0.431 233 Q N -0.988 118.409 119.800 -0.672 0.000 2.096 233 Q HA -0.227 4.112 4.340 -0.001 0.000 0.204 233 Q C 1.944 177.630 176.000 -0.523 0.000 0.982 233 Q CA 1.928 57.041 55.803 -1.150 0.000 0.850 233 Q CB -0.203 27.735 28.738 -1.332 0.000 0.901 233 Q HN 0.644 nan 8.270 nan 0.000 0.422 234 A N -0.734 121.881 122.820 -0.342 0.000 2.169 234 A HA 0.233 4.552 4.320 -0.001 0.000 0.212 234 A C 1.550 179.040 177.584 -0.157 0.000 1.153 234 A CA 0.976 52.884 52.037 -0.214 0.000 0.756 234 A CB -0.307 18.592 19.000 -0.169 0.000 0.813 234 A HN 0.668 nan 8.150 nan 0.000 0.471 235 G N -0.676 108.034 108.800 -0.151 0.000 2.141 235 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.242 235 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.242 235 G C 0.434 175.286 174.900 -0.080 0.000 0.982 235 G CA 0.572 45.615 45.100 -0.095 0.000 0.662 235 G HN 0.437 nan 8.290 nan 0.000 0.527 236 D N -0.044 120.298 120.400 -0.097 0.000 2.234 236 D HA 0.114 4.754 4.640 -0.001 0.000 0.205 236 D C 1.716 177.969 176.300 -0.078 0.000 0.962 236 D CA 1.375 55.323 54.000 -0.086 0.000 0.855 236 D CB 0.355 41.099 40.800 -0.094 0.000 0.951 236 D HN 0.838 nan 8.370 nan 0.000 0.500 237 I N -1.601 118.921 120.570 -0.080 0.000 2.892 237 I HA 0.419 4.588 4.170 -0.001 0.000 0.306 237 I C -0.285 175.831 176.117 -0.002 0.000 1.078 237 I CA -0.936 60.339 61.300 -0.043 0.000 1.032 237 I CB 2.191 40.148 38.000 -0.071 0.000 1.229 237 I HN -0.335 nan 8.210 nan 0.000 0.435 238 N N 2.096 120.837 118.700 0.067 0.000 2.184 238 N HA 0.279 5.019 4.740 -0.001 0.000 0.234 238 N C -0.959 174.673 175.510 0.203 0.000 1.282 238 N CA -0.203 52.907 53.050 0.098 0.000 0.877 238 N CB 0.557 39.090 38.487 0.078 0.000 1.184 238 N HN 0.667 nan 8.380 nan 0.000 0.510 239 F N 0.754 120.747 119.950 0.073 0.000 2.588 239 F HA 0.675 5.202 4.527 -0.001 0.000 0.318 239 F C -2.082 173.844 175.800 0.211 0.000 1.155 239 F CA -1.197 56.868 58.000 0.108 0.000 0.967 239 F CB 1.383 40.460 39.000 0.128 0.000 1.236 239 F HN -0.094 nan 8.300 nan 0.000 0.455 240 F N 5.367 125.136 119.950 -0.301 0.000 2.672 240 F HA 0.315 4.841 4.527 -0.001 0.000 0.311 240 F C -1.534 174.144 175.800 -0.204 0.000 1.113 240 F CA -1.006 56.914 58.000 -0.132 0.000 0.996 240 F CB 1.212 40.174 39.000 -0.064 0.000 1.286 240 F HN 0.398 nan 8.300 nan 0.000 0.441 241 N N 3.970 122.125 118.700 -0.908 0.000 2.448 241 N HA 0.261 5.001 4.740 -0.001 0.000 0.250 241 N C -1.149 173.854 175.510 -0.845 0.000 1.136 241 N CA 0.071 52.720 53.050 -0.668 0.000 0.953 241 N CB 0.467 38.699 38.487 -0.426 0.000 1.251 241 N HN 0.362 nan 8.380 nan 0.000 0.502 242 V N 5.666 125.353 119.914 -0.378 0.000 2.521 242 V HA 0.186 4.306 4.120 -0.001 0.000 0.286 242 V C -1.733 174.301 176.094 -0.099 0.000 1.034 242 V CA -1.267 60.949 62.300 -0.141 0.000 1.045 242 V CB 0.665 32.447 31.823 -0.068 0.000 0.974 242 V HN 0.575 nan 8.190 nan 0.000 0.480 243 P HA 0.052 nan 4.420 nan 0.000 0.266 243 P C 0.632 177.842 177.300 -0.150 0.000 1.195 243 P CA 0.235 63.303 63.100 -0.053 0.000 0.768 243 P CB 0.664 32.361 31.700 -0.005 0.000 0.838 244 A N 3.149 125.842 122.820 -0.211 0.000 1.940 244 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 244 A C 1.958 179.428 177.584 -0.189 0.000 1.176 244 A CA 2.511 54.330 52.037 -0.364 0.000 0.631 244 A CB -1.959 16.902 19.000 -0.232 0.000 0.814 244 A HN 0.633 nan 8.150 nan 0.000 0.446 245 T N -2.679 111.805 114.554 -0.115 0.000 2.929 245 T HA -0.100 4.249 4.350 -0.001 0.000 0.271 245 T C 0.865 175.529 174.700 -0.060 0.000 1.085 245 T CA 1.455 63.509 62.100 -0.077 0.000 1.125 245 T CB -0.265 68.569 68.868 -0.057 0.000 0.874 245 T HN 0.426 nan 8.240 nan 0.000 0.494 246 D N -0.444 119.916 120.400 -0.066 0.000 2.340 246 D HA 0.151 4.791 4.640 -0.001 0.000 0.217 246 D C 1.020 177.242 176.300 -0.130 0.000 1.081 246 D CA -0.177 53.779 54.000 -0.072 0.000 0.842 246 D CB -0.121 40.658 40.800 -0.034 0.000 0.934 246 D HN 0.408 nan 8.370 nan 0.000 0.511 247 Y N 2.439 122.596 120.300 -0.239 0.000 2.097 247 Y HA -0.227 4.322 4.550 -0.001 0.000 0.282 247 Y C 2.043 177.802 175.900 -0.235 0.000 1.152 247 Y CA 1.742 59.685 58.100 -0.261 0.000 1.136 247 Y CB 0.197 38.486 38.460 -0.286 0.000 0.975 247 Y HN -0.207 nan 8.280 nan 0.000 0.498 248 K N -0.998 119.437 120.400 0.058 0.000 2.211 248 K HA -0.111 4.208 4.320 -0.001 0.000 0.203 248 K C 1.942 178.446 176.600 -0.158 0.000 1.050 248 K CA 1.548 57.834 56.287 -0.002 0.000 0.945 248 K CB -0.226 32.287 32.500 0.021 0.000 0.732 248 K HN 0.334 nan 8.250 nan 0.000 0.451 249 T N 1.105 115.536 114.554 -0.205 0.000 2.701 249 T HA -0.117 4.232 4.350 -0.001 0.000 0.263 249 T C 2.021 176.285 174.700 -0.728 0.000 1.040 249 T CA 1.465 63.399 62.100 -0.277 0.000 1.147 249 T CB -0.183 68.597 68.868 -0.146 0.000 0.865 249 T HN 0.297 nan 8.240 nan 0.000 0.426 250 A N 1.946 124.195 122.820 -0.951 0.000 2.015 250 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 250 A C 2.138 179.102 177.584 -1.033 0.000 1.163 250 A CA 1.674 52.756 52.037 -1.590 0.000 0.646 250 A CB -0.586 17.888 19.000 -0.877 0.000 0.806 250 A HN 0.776 nan 8.150 nan 0.000 0.448 251 E N 0.305 120.075 120.200 -0.718 0.000 2.338 251 E HA -0.171 4.178 4.350 -0.001 0.000 0.197 251 E C 1.426 177.852 176.600 -0.291 0.000 1.007 251 E CA 1.290 57.395 56.400 -0.492 0.000 0.849 251 E CB -0.226 29.216 29.700 -0.430 0.000 0.774 251 E HN 0.588 nan 8.360 nan 0.000 0.506 252 K N -0.071 120.157 120.400 -0.286 0.000 2.400 252 K HA 0.097 4.417 4.320 -0.001 0.000 0.194 252 K C -0.199 176.439 176.600 0.062 0.000 1.033 252 K CA -0.227 56.003 56.287 -0.094 0.000 1.021 252 K CB 0.125 32.596 32.500 -0.049 0.000 0.808 252 K HN 0.023 nan 8.250 nan 0.000 0.505 253 F N 2.288 122.184 119.950 -0.090 0.000 2.496 253 F HA 0.042 4.568 4.527 -0.002 0.000 0.344 253 F C 0.748 176.504 175.800 -0.073 0.000 1.155 253 F CA -1.219 56.734 58.000 -0.079 0.000 1.302 253 F CB -0.198 38.749 39.000 -0.088 0.000 1.159 253 F HN -0.048 nan 8.300 nan 0.000 0.595 254 N N 1.343 120.121 118.700 0.131 0.000 2.530 254 N HA 0.178 4.918 4.740 -0.001 0.000 0.273 254 N C -0.262 175.264 175.510 0.027 0.000 1.173 254 N CA -0.199 52.877 53.050 0.044 0.000 0.967 254 N CB 0.062 38.552 38.487 0.005 0.000 1.109 254 N HN 0.571 nan 8.380 nan 0.000 0.453 255 N N -0.752 117.951 118.700 0.005 0.000 2.829 255 N HA -0.169 4.570 4.740 -0.001 0.000 0.250 255 N C -1.616 173.885 175.510 -0.015 0.000 1.090 255 N CA 0.290 53.334 53.050 -0.009 0.000 0.781 255 N CB -1.160 37.321 38.487 -0.010 0.000 1.124 255 N HN 0.343 nan 8.380 nan 0.000 0.559 256 L N -0.112 121.100 121.223 -0.018 0.000 2.393 256 L HA 0.589 4.928 4.340 -0.001 0.000 0.260 256 L C -0.279 176.538 176.870 -0.088 0.000 1.002 256 L CA -0.919 53.893 54.840 -0.046 0.000 0.818 256 L CB 2.055 44.106 42.059 -0.013 0.000 1.369 256 L HN 0.047 nan 8.230 nan 0.000 0.412 257 K N 1.218 121.540 120.400 -0.129 0.000 2.443 257 K HA 0.799 5.119 4.320 -0.001 0.000 0.251 257 K C -1.457 175.024 176.600 -0.197 0.000 0.972 257 K CA -0.802 55.395 56.287 -0.149 0.000 0.833 257 K CB 2.729 35.148 32.500 -0.136 0.000 1.317 257 K HN 0.436 nan 8.250 nan 0.000 0.441 258 I N 1.826 122.289 120.570 -0.179 0.000 2.466 258 I HA 0.269 4.439 4.170 -0.001 0.000 0.289 258 I C -0.968 175.091 176.117 -0.097 0.000 1.026 258 I CA -1.367 59.827 61.300 -0.176 0.000 1.078 258 I CB 2.206 40.070 38.000 -0.227 0.000 1.249 258 I HN 0.323 nan 8.210 nan 0.000 0.429 259 V N 4.952 124.790 119.914 -0.126 0.000 2.398 259 V HA 0.471 4.591 4.120 -0.001 0.000 0.286 259 V C 0.016 176.048 176.094 -0.103 0.000 1.026 259 V CA -0.227 62.026 62.300 -0.078 0.000 0.868 259 V CB 1.783 33.597 31.823 -0.015 0.000 0.982 259 V HN 0.745 nan 8.190 nan 0.000 0.443 260 T N 4.083 118.537 114.554 -0.168 0.000 2.824 260 T HA 0.635 4.985 4.350 -0.001 0.000 0.282 260 T C -1.001 173.424 174.700 -0.459 0.000 0.993 260 T CA -0.418 61.504 62.100 -0.297 0.000 0.967 260 T CB 1.603 70.373 68.868 -0.162 0.000 0.960 260 T HN 0.777 nan 8.240 nan 0.000 0.441 261 D N 0.974 121.018 120.400 -0.594 0.000 2.725 261 D HA 0.239 4.879 4.640 -0.001 0.000 0.292 261 D C -1.320 174.807 176.300 -0.289 0.000 1.288 261 D CA -0.690 52.994 54.000 -0.527 0.000 0.784 261 D CB 1.664 41.942 40.800 -0.871 0.000 1.308 261 D HN 0.364 nan 8.370 nan 0.000 0.429 262 L N 1.478 122.621 121.223 -0.132 0.000 2.499 262 L HA 0.483 4.823 4.340 -0.001 0.000 0.273 262 L C 0.073 177.015 176.870 0.119 0.000 1.195 262 L CA 0.228 55.063 54.840 -0.009 0.000 0.882 262 L CB 0.209 42.252 42.059 -0.027 0.000 1.133 262 L HN 0.439 nan 8.230 nan 0.000 0.483 263 A N 4.879 127.779 122.820 0.134 0.000 2.322 263 A HA 0.388 4.708 4.320 -0.001 0.000 0.269 263 A C -0.265 177.393 177.584 0.123 0.000 1.094 263 A CA -0.599 51.538 52.037 0.166 0.000 0.807 263 A CB 0.347 19.438 19.000 0.152 0.000 1.047 263 A HN 0.755 nan 8.150 nan 0.000 0.487 264 L N 2.587 123.873 121.223 0.105 0.000 2.384 264 L HA 0.450 4.790 4.340 -0.001 0.000 0.258 264 L C 0.277 177.218 176.870 0.120 0.000 1.266 264 L CA 0.856 55.745 54.840 0.082 0.000 1.162 264 L CB -0.812 41.280 42.059 0.054 0.000 1.375 264 L HN 0.725 nan 8.230 nan 0.000 0.420 265 S N 2.320 118.121 115.700 0.168 0.000 2.587 265 S HA 0.690 5.159 4.470 -0.001 0.000 0.269 265 S C -1.521 173.284 174.600 0.341 0.000 1.154 265 S CA -0.522 57.785 58.200 0.179 0.000 0.824 265 S CB 0.900 64.182 63.200 0.136 0.000 1.118 265 S HN 0.390 nan 8.310 nan 0.000 0.462 266 Y N -0.425 120.066 120.300 0.317 0.000 2.588 266 Y HA 0.857 5.406 4.550 -0.001 0.000 0.343 266 Y C -1.394 174.576 175.900 0.117 0.000 1.065 266 Y CA -1.214 57.032 58.100 0.244 0.000 1.038 266 Y CB 0.641 39.318 38.460 0.360 0.000 1.297 266 Y HN 0.423 nan 8.280 nan 0.000 0.467 267 V N 3.206 123.134 119.914 0.023 0.000 2.667 267 V HA 0.640 4.760 4.120 -0.001 0.000 0.308 267 V C -1.030 175.063 176.094 -0.003 0.000 1.048 267 V CA -0.728 61.437 62.300 -0.226 0.000 0.928 267 V CB 1.247 32.607 31.823 -0.772 0.000 1.004 267 V HN 0.923 nan 8.190 nan 0.000 0.444 268 Y N 1.919 122.100 120.300 -0.199 0.000 2.670 268 Y HA 0.779 5.328 4.550 -0.001 0.000 0.334 268 Y C -1.219 174.439 175.900 -0.404 0.000 1.185 268 Y CA -1.644 56.310 58.100 -0.244 0.000 1.053 268 Y CB 1.351 39.673 38.460 -0.231 0.000 1.298 268 Y HN 0.419 nan 8.280 nan 0.000 0.459 269 I N 2.367 122.709 120.570 -0.379 0.000 2.321 269 I HA 0.549 4.718 4.170 -0.001 0.000 0.291 269 I C 0.397 176.111 176.117 -0.672 0.000 0.998 269 I CA -0.858 60.037 61.300 -0.674 0.000 1.227 269 I CB 1.606 39.082 38.000 -0.874 0.000 1.368 269 I HN 0.928 nan 8.210 nan 0.000 0.466 270 G N 5.808 114.292 108.800 -0.527 0.000 2.320 270 G HA2 0.350 4.310 3.960 -0.001 0.000 0.300 270 G HA3 0.350 4.310 3.960 -0.001 0.000 0.300 270 G C -1.324 173.464 174.900 -0.187 0.000 1.126 270 G CA -0.349 44.665 45.100 -0.143 0.000 0.896 270 G HN 0.603 nan 8.290 nan 0.000 0.436 271 W N 1.947 123.296 121.300 0.081 0.000 2.311 271 W HA 0.272 4.932 4.660 -0.001 0.000 0.317 271 W C 0.636 177.157 176.519 0.003 0.000 1.065 271 W CA -0.996 56.166 57.345 -0.305 0.000 1.364 271 W CB 0.879 30.040 29.460 -0.498 0.000 1.233 271 W HN 0.506 nan 8.180 nan 0.000 0.409 272 N N 2.940 121.769 118.700 0.215 0.000 2.416 272 N HA -0.026 4.714 4.740 -0.001 0.000 0.265 272 N C 0.792 176.422 175.510 0.201 0.000 1.195 272 N CA -0.011 53.099 53.050 0.099 0.000 0.943 272 N CB 0.714 38.922 38.487 -0.466 0.000 1.115 272 N HN 0.548 nan 8.380 nan 0.000 0.481 273 E N 2.418 122.751 120.200 0.222 0.000 2.511 273 E HA -0.122 4.228 4.350 -0.001 0.000 0.196 273 E C 1.022 177.596 176.600 -0.043 0.000 1.066 273 E CA 0.424 56.930 56.400 0.176 0.000 0.871 273 E CB 0.292 30.148 29.700 0.260 0.000 0.863 273 E HN 0.599 nan 8.360 nan 0.000 0.520 274 K N 0.912 121.139 120.400 -0.289 0.000 2.148 274 K HA -0.059 4.260 4.320 -0.001 0.000 0.204 274 K C 0.996 177.427 176.600 -0.282 0.000 1.050 274 K CA 0.342 56.318 56.287 -0.519 0.000 0.942 274 K CB 0.027 32.039 32.500 -0.813 0.000 0.724 274 K HN 0.001 nan 8.250 nan 0.000 0.446 275 N N 1.779 120.381 118.700 -0.164 0.000 2.430 275 N HA -0.038 4.701 4.740 -0.001 0.000 0.265 275 N C 0.127 175.517 175.510 -0.199 0.000 1.100 275 N CA 0.351 53.307 53.050 -0.157 0.000 0.961 275 N CB 1.056 39.484 38.487 -0.098 0.000 1.075 275 N HN 0.092 nan 8.380 nan 0.000 0.478 276 E N 2.932 123.007 120.200 -0.208 0.000 2.169 276 E HA -0.230 4.119 4.350 -0.001 0.000 0.202 276 E C 1.479 177.917 176.600 -0.271 0.000 1.016 276 E CA 1.264 57.553 56.400 -0.185 0.000 0.817 276 E CB 0.036 29.647 29.700 -0.148 0.000 0.736 276 E HN 0.644 nan 8.360 nan 0.000 0.462 277 L N -0.482 120.404 121.223 -0.563 0.000 2.191 277 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 277 L C 1.293 177.680 176.870 -0.806 0.000 1.103 277 L CA 0.795 55.044 54.840 -0.984 0.000 0.769 277 L CB -0.107 40.922 42.059 -1.716 0.000 0.908 277 L HN 0.137 nan 8.230 nan 0.000 0.438 278 F N -1.241 118.601 119.950 -0.179 0.000 2.654 278 F HA 0.170 4.696 4.527 -0.001 0.000 0.303 278 F C 1.824 177.603 175.800 -0.034 0.000 1.099 278 F CA -0.507 57.419 58.000 -0.123 0.000 1.270 278 F CB -0.298 38.673 39.000 -0.047 0.000 1.024 278 F HN -0.175 nan 8.300 nan 0.000 0.548 279 K N -0.185 120.260 120.400 0.074 0.000 2.155 279 K HA -0.083 4.237 4.320 -0.001 0.000 0.203 279 K C 0.421 177.071 176.600 0.083 0.000 1.052 279 K CA 0.739 57.073 56.287 0.079 0.000 0.948 279 K CB 0.012 32.526 32.500 0.024 0.000 0.728 279 K HN 0.013 nan 8.250 nan 0.000 0.448 280 D N 1.490 121.935 120.400 0.074 0.000 2.317 280 D HA -0.012 4.627 4.640 -0.001 0.000 0.252 280 D C 0.743 177.082 176.300 0.065 0.000 1.174 280 D CA 0.189 54.234 54.000 0.074 0.000 0.866 280 D CB 1.277 42.136 40.800 0.098 0.000 1.127 280 D HN -0.069 nan 8.370 nan 0.000 0.467 281 K N 3.838 124.276 120.400 0.064 0.000 2.074 281 K HA -0.240 4.079 4.320 -0.001 0.000 0.209 281 K C 1.600 178.203 176.600 0.004 0.000 1.048 281 K CA 1.323 57.638 56.287 0.045 0.000 0.926 281 K CB 0.126 32.666 32.500 0.066 0.000 0.713 281 K HN 0.288 nan 8.250 nan 0.000 0.444 282 K N 0.134 120.553 120.400 0.033 0.000 2.097 282 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 282 K C 1.873 178.475 176.600 0.004 0.000 1.050 282 K CA 1.121 57.427 56.287 0.030 0.000 0.938 282 K CB 0.126 32.666 32.500 0.066 0.000 0.718 282 K HN 0.014 nan 8.250 nan 0.000 0.442 283 V N 1.260 121.190 119.914 0.026 0.000 2.295 283 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 283 V C 2.258 178.269 176.094 -0.138 0.000 1.049 283 V CA 1.763 64.063 62.300 0.000 0.000 1.024 283 V CB -0.445 31.428 31.823 0.083 0.000 0.648 283 V HN 0.339 nan 8.190 nan 0.000 0.447 284 R N -0.291 120.104 120.500 -0.174 0.000 2.091 284 R HA -0.217 4.122 4.340 -0.001 0.000 0.238 284 R C 2.387 178.486 176.300 -0.334 0.000 1.136 284 R CA 1.761 57.652 56.100 -0.348 0.000 0.959 284 R CB -0.396 29.771 30.300 -0.222 0.000 0.856 284 R HN 0.619 nan 8.270 nan 0.000 0.437 285 Q N 0.045 119.648 119.800 -0.328 0.000 2.124 285 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 285 Q C 2.213 178.046 176.000 -0.278 0.000 0.977 285 Q CA 1.529 56.999 55.803 -0.555 0.000 0.850 285 Q CB -0.143 28.295 28.738 -0.500 0.000 0.901 285 Q HN 0.377 nan 8.270 nan 0.000 0.429 286 A N 0.829 123.560 122.820 -0.148 0.000 1.902 286 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 286 A C 2.063 179.593 177.584 -0.090 0.000 1.181 286 A CA 1.054 53.047 52.037 -0.074 0.000 0.623 286 A CB -0.615 18.346 19.000 -0.065 0.000 0.818 286 A HN 0.276 nan 8.150 nan 0.000 0.443 287 L N -0.824 120.289 121.223 -0.183 0.000 2.046 287 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 287 L C 2.795 179.684 176.870 0.031 0.000 1.077 287 L CA 1.768 56.510 54.840 -0.164 0.000 0.747 287 L CB -0.923 40.837 42.059 -0.498 0.000 0.896 287 L HN 0.326 nan 8.230 nan 0.000 0.432 288 T N -1.287 113.287 114.554 0.033 0.000 2.746 288 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 288 T C 1.860 176.683 174.700 0.205 0.000 1.039 288 T CA 1.924 64.116 62.100 0.154 0.000 1.142 288 T CB -0.292 68.641 68.868 0.108 0.000 0.866 288 T HN 0.345 nan 8.240 nan 0.000 0.444 289 T N 1.786 116.442 114.554 0.169 0.000 2.881 289 T HA 0.050 4.399 4.350 -0.001 0.000 0.270 289 T C 2.192 177.025 174.700 0.223 0.000 1.068 289 T CA 0.956 63.186 62.100 0.217 0.000 1.131 289 T CB -0.323 68.648 68.868 0.172 0.000 0.871 289 T HN 0.418 nan 8.240 nan 0.000 0.479 290 A N 0.532 123.462 122.820 0.184 0.000 2.167 290 A HA 0.335 4.654 4.320 -0.001 0.000 0.214 290 A C 0.810 178.601 177.584 0.345 0.000 1.151 290 A CA 0.322 52.492 52.037 0.223 0.000 0.735 290 A CB -0.257 18.801 19.000 0.097 0.000 0.802 290 A HN 0.451 nan 8.150 nan 0.000 0.467 291 L N 0.496 121.896 121.223 0.294 0.000 2.282 291 L HA 0.282 4.621 4.340 -0.001 0.000 0.288 291 L C -0.524 176.367 176.870 0.035 0.000 1.033 291 L CA -0.724 54.206 54.840 0.149 0.000 0.807 291 L CB 1.453 43.602 42.059 0.149 0.000 1.209 291 L HN 0.033 nan 8.230 nan 0.000 0.423 292 D N 3.208 123.389 120.400 -0.363 0.000 2.551 292 D HA 0.083 4.723 4.640 -0.001 0.000 0.223 292 D C 1.239 177.427 176.300 -0.187 0.000 1.144 292 D CA 0.045 53.695 54.000 -0.584 0.000 1.025 292 D CB 0.467 40.664 40.800 -1.005 0.000 1.085 292 D HN 0.394 nan 8.370 nan 0.000 0.506 293 R N 1.185 121.667 120.500 -0.029 0.000 2.115 293 R HA -0.074 4.266 4.340 -0.001 0.000 0.230 293 R C 1.624 177.919 176.300 -0.008 0.000 1.111 293 R CA 0.853 56.958 56.100 0.009 0.000 0.976 293 R CB 0.302 30.634 30.300 0.053 0.000 0.870 293 R HN 0.459 nan 8.270 nan 0.000 0.445 294 E N 0.120 120.324 120.200 0.006 0.000 2.072 294 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 294 E C 1.950 178.528 176.600 -0.036 0.000 0.985 294 E CA 1.198 57.601 56.400 0.005 0.000 0.801 294 E CB -0.171 29.557 29.700 0.045 0.000 0.750 294 E HN 0.149 nan 8.360 nan 0.000 0.452 295 S N 0.824 116.483 115.700 -0.070 0.000 2.382 295 S HA -0.115 4.354 4.470 -0.001 0.000 0.228 295 S C 2.094 176.644 174.600 -0.082 0.000 1.027 295 S CA 0.551 58.701 58.200 -0.083 0.000 0.991 295 S CB -0.195 62.931 63.200 -0.125 0.000 0.823 295 S HN 0.156 nan 8.310 nan 0.000 0.469 296 I N 1.001 121.521 120.570 -0.083 0.000 2.127 296 I HA -0.175 3.995 4.170 -0.001 0.000 0.241 296 I C 2.322 178.370 176.117 -0.115 0.000 1.075 296 I CA 1.307 62.561 61.300 -0.078 0.000 1.334 296 I CB -0.457 37.518 38.000 -0.041 0.000 1.040 296 I HN 0.204 nan 8.210 nan 0.000 0.405 297 V N 0.061 119.900 119.914 -0.125 0.000 2.343 297 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 297 V C 2.500 178.515 176.094 -0.132 0.000 1.051 297 V CA 2.225 64.418 62.300 -0.178 0.000 1.036 297 V CB -0.579 31.164 31.823 -0.133 0.000 0.654 297 V HN 0.384 nan 8.190 nan 0.000 0.451 298 S N -1.008 114.640 115.700 -0.087 0.000 2.368 298 S HA -0.274 4.195 4.470 -0.001 0.000 0.225 298 S C 1.939 176.496 174.600 -0.073 0.000 1.030 298 S CA 1.898 60.056 58.200 -0.069 0.000 0.999 298 S CB -0.232 62.939 63.200 -0.048 0.000 0.844 298 S HN 0.691 nan 8.310 nan 0.000 0.459 299 Q N 0.391 120.146 119.800 -0.075 0.000 2.008 299 Q HA -0.021 4.318 4.340 -0.001 0.000 0.196 299 Q C 2.065 178.020 176.000 -0.075 0.000 0.973 299 Q CA 1.276 57.039 55.803 -0.066 0.000 0.826 299 Q CB 0.001 28.702 28.738 -0.060 0.000 0.894 299 Q HN 0.374 nan 8.270 nan 0.000 0.439 300 V N 0.781 120.638 119.914 -0.094 0.000 2.649 300 V HA -0.102 4.018 4.120 -0.001 0.000 0.248 300 V C 1.727 177.747 176.094 -0.124 0.000 1.054 300 V CA 0.821 63.062 62.300 -0.098 0.000 1.073 300 V CB 0.051 31.815 31.823 -0.098 0.000 0.699 300 V HN 0.394 nan 8.190 nan 0.000 0.463 301 L N -0.558 120.565 121.223 -0.167 0.000 2.640 301 L HA 0.290 4.630 4.340 -0.001 0.000 0.230 301 L C 0.438 177.233 176.870 -0.125 0.000 1.123 301 L CA 0.480 55.215 54.840 -0.174 0.000 0.900 301 L CB -0.998 40.898 42.059 -0.272 0.000 1.146 301 L HN 0.336 nan 8.230 nan 0.000 0.484 302 D N 1.139 121.477 120.400 -0.103 0.000 2.751 302 D HA -0.186 4.453 4.640 -0.001 0.000 0.233 302 D C 1.444 177.695 176.300 -0.082 0.000 1.149 302 D CA 1.177 55.127 54.000 -0.084 0.000 0.682 302 D CB -1.220 39.532 40.800 -0.081 0.000 1.068 302 D HN 0.566 nan 8.370 nan 0.000 0.429 303 G N -0.159 108.590 108.800 -0.086 0.000 2.162 303 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.260 303 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.260 303 G C -0.108 174.754 174.900 -0.064 0.000 0.976 303 G CA 0.241 45.299 45.100 -0.069 0.000 0.655 303 G HN 0.548 nan 8.290 nan 0.000 0.533 304 D N 1.017 121.372 120.400 -0.074 0.000 2.485 304 D HA 0.548 5.187 4.640 -0.001 0.000 0.221 304 D C 0.600 176.889 176.300 -0.019 0.000 1.112 304 D CA 1.218 55.196 54.000 -0.036 0.000 0.911 304 D CB 0.148 40.930 40.800 -0.031 0.000 1.019 304 D HN 1.334 nan 8.370 nan 0.000 0.516 305 G N 2.474 111.277 108.800 0.004 0.000 2.317 305 G HA2 0.048 4.008 3.960 -0.001 0.000 0.445 305 G HA3 0.048 4.008 3.960 -0.001 0.000 0.445 305 G C -1.358 173.575 174.900 0.054 0.000 1.486 305 G CA -0.879 44.250 45.100 0.049 0.000 0.991 305 G HN 0.206 nan 8.290 nan 0.000 0.660 306 E N -0.440 119.840 120.200 0.134 0.000 2.256 306 E HA 0.581 4.930 4.350 -0.001 0.000 0.267 306 E C 0.312 176.955 176.600 0.073 0.000 0.892 306 E CA -0.800 55.675 56.400 0.124 0.000 0.775 306 E CB 2.395 32.214 29.700 0.198 0.000 1.207 306 E HN 0.527 nan 8.360 nan 0.000 0.420 307 V N 1.454 121.366 119.914 -0.004 0.000 2.763 307 V HA 0.191 4.310 4.120 -0.001 0.000 0.306 307 V C 0.398 176.217 176.094 -0.458 0.000 1.059 307 V CA 0.064 62.249 62.300 -0.191 0.000 1.138 307 V CB 0.789 32.487 31.823 -0.209 0.000 0.940 307 V HN 0.732 nan 8.190 nan 0.000 0.489 308 A N 4.153 126.567 122.820 -0.678 0.000 2.292 308 A HA 0.703 5.023 4.320 -0.001 0.000 0.319 308 A C -0.478 176.692 177.584 -0.690 0.000 1.206 308 A CA -0.356 51.151 52.037 -0.884 0.000 0.835 308 A CB 0.410 18.754 19.000 -1.093 0.000 1.164 308 A HN 0.823 nan 8.150 nan 0.000 0.505 309 Y N 1.530 121.779 120.300 -0.084 0.000 2.471 309 Y HA 0.405 4.955 4.550 -0.001 0.000 0.249 309 Y C 0.040 175.707 175.900 -0.387 0.000 1.116 309 Y CA -0.108 57.930 58.100 -0.104 0.000 1.240 309 Y CB 0.432 38.881 38.460 -0.018 0.000 1.251 309 Y HN 0.461 nan 8.280 nan 0.000 0.527 310 I N 2.611 122.958 120.570 -0.373 0.000 2.545 310 I HA 0.306 4.476 4.170 -0.001 0.000 0.292 310 I C -2.255 173.392 176.117 -0.783 0.000 1.040 310 I CA -2.330 58.606 61.300 -0.607 0.000 1.068 310 I CB 2.696 40.373 38.000 -0.538 0.000 1.251 310 I HN -0.259 nan 8.210 nan 0.000 0.424 311 P HA 0.154 nan 4.420 nan 0.000 0.237 311 P C -0.666 176.690 177.300 0.093 0.000 1.723 311 P CA 0.403 63.257 63.100 -0.411 0.000 0.882 311 P CB -0.038 31.683 31.700 0.034 0.000 1.810 312 E N -0.612 119.630 120.200 0.070 0.000 2.390 312 E HA 0.392 4.741 4.350 -0.001 0.000 0.280 312 E C -1.377 175.359 176.600 0.227 0.000 0.992 312 E CA -0.765 55.755 56.400 0.200 0.000 0.790 312 E CB 1.514 31.232 29.700 0.030 0.000 1.248 312 E HN -0.152 nan 8.360 nan 0.000 0.447 313 S N 3.041 118.801 115.700 0.100 0.000 2.565 313 S HA 0.364 4.834 4.470 -0.001 0.000 0.274 313 S C -1.788 172.521 174.600 -0.485 0.000 1.309 313 S CA -1.285 56.791 58.200 -0.205 0.000 1.043 313 S CB 0.744 63.898 63.200 -0.077 0.000 0.939 313 S HN 0.420 nan 8.310 nan 0.000 0.504 314 P HA -0.061 nan 4.420 nan 0.000 0.222 314 P C 0.969 177.965 177.300 -0.507 0.000 1.142 314 P CA 0.976 63.368 63.100 -1.181 0.000 0.788 314 P CB 0.017 31.124 31.700 -0.989 0.000 0.767 315 L N -1.889 119.147 121.223 -0.311 0.000 2.376 315 L HA -0.020 4.319 4.340 -0.001 0.000 0.219 315 L C 1.352 178.170 176.870 -0.086 0.000 1.133 315 L CA 0.394 55.145 54.840 -0.149 0.000 0.816 315 L CB -0.539 41.464 42.059 -0.092 0.000 0.933 315 L HN -0.024 nan 8.230 nan 0.000 0.449 316 S N 0.211 115.844 115.700 -0.112 0.000 2.565 316 S HA -0.020 4.450 4.470 -0.001 0.000 0.276 316 S C 1.156 175.727 174.600 -0.048 0.000 1.326 316 S CA -0.783 57.336 58.200 -0.134 0.000 1.045 316 S CB 0.585 63.655 63.200 -0.216 0.000 0.918 316 S HN 0.398 nan 8.310 nan 0.000 0.505 317 W N 4.432 125.746 121.300 0.023 0.000 2.468 317 W HA -0.062 4.597 4.660 -0.001 0.000 0.262 317 W C 0.830 177.390 176.519 0.069 0.000 1.241 317 W CA 0.720 58.088 57.345 0.039 0.000 1.232 317 W CB -0.839 28.636 29.460 0.026 0.000 1.124 317 W HN 0.655 nan 8.180 nan 0.000 0.597 318 N N -0.007 118.443 118.700 -0.418 0.000 2.336 318 N HA -0.056 4.684 4.740 -0.001 0.000 0.189 318 N C -0.285 175.213 175.510 -0.021 0.000 1.113 318 N CA -0.352 52.509 53.050 -0.315 0.000 0.858 318 N CB -0.542 37.467 38.487 -0.798 0.000 0.970 318 N HN 0.123 nan 8.380 nan 0.000 0.471 319 Y N 2.687 122.913 120.300 -0.123 0.000 2.544 319 Y HA 0.186 4.736 4.550 -0.000 0.000 0.330 319 Y C -1.999 173.870 175.900 -0.050 0.000 1.136 319 Y CA -1.930 56.089 58.100 -0.135 0.000 1.417 319 Y CB 0.565 38.924 38.460 -0.169 0.000 1.229 319 Y HN 0.138 nan 8.280 nan 0.000 0.532 320 P HA 0.100 nan 4.420 nan 0.000 0.279 320 P C -0.385 176.829 177.300 -0.144 0.000 1.318 320 P CA -0.152 62.837 63.100 -0.185 0.000 0.819 320 P CB 1.451 33.036 31.700 -0.190 0.000 0.927 321 K N 2.981 123.398 120.400 0.028 0.000 2.148 321 K HA -0.112 4.207 4.320 -0.001 0.000 0.204 321 K C 0.558 177.178 176.600 0.033 0.000 1.050 321 K CA 1.442 57.776 56.287 0.078 0.000 0.942 321 K CB 0.189 32.743 32.500 0.091 0.000 0.724 321 K HN 0.426 nan 8.250 nan 0.000 0.446 322 D N -0.242 120.163 120.400 0.008 0.000 2.891 322 D HA 0.080 4.720 4.640 -0.001 0.000 0.332 322 D C -0.336 175.953 176.300 -0.018 0.000 1.369 322 D CA -0.281 53.720 54.000 0.001 0.000 0.827 322 D CB -0.282 40.526 40.800 0.014 0.000 1.141 322 D HN 0.125 nan 8.370 nan 0.000 0.464 323 I N 0.318 120.860 120.570 -0.045 0.000 2.412 323 I HA 0.233 4.402 4.170 -0.001 0.000 0.296 323 I C -0.990 175.084 176.117 -0.072 0.000 0.987 323 I CA -0.593 60.674 61.300 -0.055 0.000 1.180 323 I CB 1.604 39.562 38.000 -0.070 0.000 1.340 323 I HN -0.221 nan 8.210 nan 0.000 0.455 324 D N 7.062 127.423 120.400 -0.066 0.000 2.467 324 D HA 0.264 4.904 4.640 -0.001 0.000 0.220 324 D C -0.404 175.841 176.300 -0.092 0.000 1.103 324 D CA 0.041 53.990 54.000 -0.086 0.000 0.886 324 D CB 1.683 42.438 40.800 -0.075 0.000 1.025 324 D HN 0.096 nan 8.370 nan 0.000 0.514 325 V N 4.075 123.922 119.914 -0.112 0.000 2.716 325 V HA 0.348 4.468 4.120 -0.001 0.000 0.304 325 V C -1.907 174.102 176.094 -0.141 0.000 1.053 325 V CA -1.711 60.531 62.300 -0.097 0.000 0.984 325 V CB 1.905 33.677 31.823 -0.085 0.000 1.021 325 V HN 0.411 nan 8.190 nan 0.000 0.467 326 P HA 0.193 nan 4.420 nan 0.000 0.267 326 P C -0.344 176.778 177.300 -0.297 0.000 1.205 326 P CA 0.002 62.898 63.100 -0.341 0.000 0.765 326 P CB 0.654 32.071 31.700 -0.472 0.000 0.828 327 K N 1.485 121.683 120.400 -0.337 0.000 2.348 327 K HA 0.149 4.469 4.320 -0.001 0.000 0.194 327 K C 0.056 176.769 176.600 0.188 0.000 1.052 327 K CA 0.047 56.292 56.287 -0.070 0.000 1.004 327 K CB -0.177 32.142 32.500 -0.303 0.000 0.873 327 K HN 0.304 nan 8.250 nan 0.000 0.523 328 F N 2.362 122.380 119.950 0.113 0.000 3.027 328 F HA -0.245 4.282 4.527 -0.001 0.000 0.276 328 F C -0.201 175.699 175.800 0.167 0.000 0.967 328 F CA 0.181 58.259 58.000 0.130 0.000 0.929 328 F CB -2.174 36.915 39.000 0.149 0.000 0.873 328 F HN 0.074 nan 8.300 nan 0.000 0.787 329 E N -0.222 120.106 120.200 0.214 0.000 2.437 329 E HA -0.078 4.271 4.350 -0.001 0.000 0.263 329 E C 0.216 176.959 176.600 0.238 0.000 1.030 329 E CA -0.389 56.147 56.400 0.226 0.000 0.934 329 E CB 0.406 30.181 29.700 0.125 0.000 0.943 329 E HN 0.305 nan 8.360 nan 0.000 0.444 330 Y N 3.166 123.548 120.300 0.137 0.000 2.721 330 Y HA -0.083 4.466 4.550 -0.001 0.000 0.329 330 Y C -0.253 175.697 175.900 0.083 0.000 1.211 330 Y CA 0.506 58.672 58.100 0.110 0.000 1.512 330 Y CB 0.083 38.599 38.460 0.094 0.000 1.249 330 Y HN 0.508 nan 8.280 nan 0.000 0.549 331 N N 5.153 123.597 118.700 -0.427 0.000 2.875 331 N HA 0.043 4.783 4.740 -0.001 0.000 0.253 331 N C 0.297 175.582 175.510 -0.373 0.000 1.296 331 N CA -0.273 52.514 53.050 -0.438 0.000 0.816 331 N CB 0.565 38.963 38.487 -0.148 0.000 1.504 331 N HN 0.880 nan 8.380 nan 0.000 0.582 332 E N 2.759 122.651 120.200 -0.514 0.000 2.077 332 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 332 E C 1.392 177.934 176.600 -0.097 0.000 0.989 332 E CA 1.414 57.689 56.400 -0.208 0.000 0.800 332 E CB 0.263 29.892 29.700 -0.119 0.000 0.746 332 E HN 0.640 nan 8.360 nan 0.000 0.452 333 K N 0.682 121.024 120.400 -0.098 0.000 2.148 333 K HA -0.151 4.168 4.320 -0.001 0.000 0.204 333 K C 2.152 178.734 176.600 -0.030 0.000 1.050 333 K CA 1.089 57.347 56.287 -0.047 0.000 0.942 333 K CB -0.214 32.264 32.500 -0.038 0.000 0.724 333 K HN -0.034 nan 8.250 nan 0.000 0.446 334 K N 1.173 121.549 120.400 -0.040 0.000 2.057 334 K HA -0.079 4.240 4.320 -0.001 0.000 0.206 334 K C 2.273 178.879 176.600 0.009 0.000 1.050 334 K CA 1.144 57.427 56.287 -0.008 0.000 0.935 334 K CB -0.204 32.295 32.500 -0.001 0.000 0.715 334 K HN 0.232 nan 8.250 nan 0.000 0.439 335 A N 1.608 124.426 122.820 -0.002 0.000 1.908 335 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 335 A C 1.903 179.486 177.584 -0.002 0.000 1.181 335 A CA 1.778 53.817 52.037 0.004 0.000 0.627 335 A CB -0.394 18.607 19.000 0.002 0.000 0.818 335 A HN 0.317 nan 8.150 nan 0.000 0.445 336 K N -1.065 119.333 120.400 -0.004 0.000 2.032 336 K HA -0.237 4.082 4.320 -0.001 0.000 0.209 336 K C 2.404 179.022 176.600 0.030 0.000 1.048 336 K CA 1.762 58.054 56.287 0.008 0.000 0.927 336 K CB -0.145 32.358 32.500 0.006 0.000 0.712 336 K HN 0.517 nan 8.250 nan 0.000 0.441 337 Q N 0.995 120.811 119.800 0.026 0.000 2.079 337 Q HA -0.063 4.276 4.340 -0.001 0.000 0.200 337 Q C 1.922 177.952 176.000 0.051 0.000 0.974 337 Q CA 1.655 57.479 55.803 0.036 0.000 0.840 337 Q CB -0.071 28.682 28.738 0.026 0.000 0.898 337 Q HN 0.253 nan 8.270 nan 0.000 0.430 338 M N -0.589 119.041 119.600 0.051 0.000 2.108 338 M HA -0.167 4.313 4.480 -0.001 0.000 0.261 338 M C 1.987 178.340 176.300 0.089 0.000 1.066 338 M CA 1.356 56.694 55.300 0.065 0.000 1.107 338 M CB -0.276 32.359 32.600 0.058 0.000 1.356 338 M HN 0.226 nan 8.290 nan 0.000 0.406 339 L N -0.506 120.769 121.223 0.087 0.000 2.093 339 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 339 L C 2.831 179.840 176.870 0.232 0.000 1.085 339 L CA 1.007 55.942 54.840 0.159 0.000 0.755 339 L CB -0.822 41.282 42.059 0.076 0.000 0.904 339 L HN 0.294 nan 8.230 nan 0.000 0.435 340 A N 0.068 122.977 122.820 0.149 0.000 1.877 340 A HA -0.238 4.082 4.320 -0.001 0.000 0.216 340 A C 2.149 179.791 177.584 0.097 0.000 1.186 340 A CA 1.739 53.849 52.037 0.123 0.000 0.620 340 A CB -0.497 18.550 19.000 0.079 0.000 0.822 340 A HN 0.425 nan 8.150 nan 0.000 0.443 341 E N -0.367 119.884 120.200 0.085 0.000 2.160 341 E HA -0.126 4.223 4.350 -0.001 0.000 0.195 341 E C 1.887 178.533 176.600 0.076 0.000 0.991 341 E CA 0.996 57.436 56.400 0.067 0.000 0.810 341 E CB -0.248 29.488 29.700 0.061 0.000 0.742 341 E HN 0.613 nan 8.360 nan 0.000 0.466 342 A N -0.216 122.681 122.820 0.128 0.000 2.238 342 A HA 0.271 4.590 4.320 -0.001 0.000 0.208 342 A C 1.610 179.255 177.584 0.100 0.000 1.177 342 A CA 0.811 52.942 52.037 0.156 0.000 0.804 342 A CB -0.227 18.929 19.000 0.259 0.000 0.823 342 A HN 0.346 nan 8.150 nan 0.000 0.482 343 G N -2.839 105.985 108.800 0.041 0.000 2.176 343 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.232 343 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.232 343 G C -0.225 174.550 174.900 -0.208 0.000 0.986 343 G CA -0.108 44.920 45.100 -0.120 0.000 0.643 343 G HN 0.411 nan 8.290 nan 0.000 0.522 344 W N 1.865 123.195 121.300 0.049 0.000 2.331 344 W HA 0.654 5.313 4.660 -0.000 0.000 0.306 344 W C 0.636 177.187 176.519 0.054 0.000 1.162 344 W CA -0.150 57.239 57.345 0.075 0.000 1.232 344 W CB 1.035 30.581 29.460 0.143 0.000 1.235 344 W HN 0.403 nan 8.180 nan 0.000 0.479 345 K N 1.508 122.054 120.400 0.242 0.000 2.568 345 K HA 0.287 4.606 4.320 -0.001 0.000 0.273 345 K C -1.378 175.314 176.600 0.152 0.000 0.951 345 K CA -1.038 55.350 56.287 0.169 0.000 0.854 345 K CB 1.772 34.327 32.500 0.092 0.000 1.424 345 K HN 0.162 nan 8.250 nan 0.000 0.427 346 D N 2.011 122.486 120.400 0.125 0.000 2.358 346 D HA 0.044 4.684 4.640 -0.001 0.000 0.258 346 D C 0.196 176.538 176.300 0.069 0.000 1.223 346 D CA 0.208 54.270 54.000 0.104 0.000 0.886 346 D CB 1.153 42.002 40.800 0.082 0.000 1.120 346 D HN 0.623 nan 8.370 nan 0.000 0.482 347 T N 0.288 114.879 114.554 0.061 0.000 3.132 347 T HA 0.117 4.467 4.350 -0.001 0.000 0.274 347 T C 0.639 175.357 174.700 0.030 0.000 1.011 347 T CA -0.461 61.660 62.100 0.035 0.000 0.899 347 T CB -0.515 68.364 68.868 0.018 0.000 1.089 347 T HN 0.572 nan 8.240 nan 0.000 0.543 348 N N 0.066 118.789 118.700 0.039 0.000 2.232 348 N HA 0.275 5.015 4.740 -0.001 0.000 0.240 348 N C 1.262 176.791 175.510 0.032 0.000 1.307 348 N CA -0.297 52.772 53.050 0.032 0.000 0.859 348 N CB 0.483 38.990 38.487 0.034 0.000 1.260 348 N HN 0.336 nan 8.380 nan 0.000 0.501 349 G N 2.845 111.665 108.800 0.034 0.000 2.233 349 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.270 349 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.270 349 G C 0.391 175.310 174.900 0.031 0.000 1.011 349 G CA 1.060 46.178 45.100 0.030 0.000 0.762 349 G HN 0.725 nan 8.290 nan 0.000 0.511 350 D N -0.964 119.459 120.400 0.039 0.000 2.349 350 D HA 0.354 4.993 4.640 -0.001 0.000 0.214 350 D C 1.815 178.138 176.300 0.038 0.000 1.063 350 D CA 0.593 54.615 54.000 0.037 0.000 0.847 350 D CB -0.533 40.292 40.800 0.042 0.000 0.933 350 D HN 1.461 nan 8.370 nan 0.000 0.513 351 G N 0.862 109.686 108.800 0.041 0.000 2.179 351 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.260 351 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.260 351 G C 0.237 175.165 174.900 0.045 0.000 0.977 351 G CA 0.434 45.556 45.100 0.038 0.000 0.641 351 G HN 0.739 nan 8.290 nan 0.000 0.533 352 I N -0.894 119.715 120.570 0.065 0.000 2.509 352 I HA 0.768 4.938 4.170 -0.001 0.000 0.293 352 I C 0.400 176.603 176.117 0.144 0.000 1.020 352 I CA -1.624 59.727 61.300 0.085 0.000 1.088 352 I CB 1.361 39.411 38.000 0.084 0.000 1.267 352 I HN -0.011 nan 8.210 nan 0.000 0.430 353 L N 5.022 126.352 121.223 0.178 0.000 2.483 353 L HA 0.248 4.588 4.340 -0.001 0.000 0.275 353 L C -0.264 176.902 176.870 0.494 0.000 1.220 353 L CA 0.399 55.430 54.840 0.318 0.000 0.833 353 L CB 0.003 42.270 42.059 0.346 0.000 1.102 353 L HN 0.652 nan 8.230 nan 0.000 0.490 354 D N 2.160 122.847 120.400 0.478 0.000 2.738 354 D HA 0.430 5.070 4.640 -0.001 0.000 0.237 354 D C -0.891 175.405 176.300 -0.007 0.000 1.123 354 D CA -0.542 53.635 54.000 0.294 0.000 0.856 354 D CB 2.948 43.827 40.800 0.132 0.000 1.552 354 D HN 0.345 nan 8.370 nan 0.000 0.480 355 K N 1.671 121.839 120.400 -0.386 0.000 2.571 355 K HA 0.141 4.460 4.320 -0.001 0.000 0.252 355 K C -1.316 175.004 176.600 -0.467 0.000 0.956 355 K CA -0.424 55.416 56.287 -0.744 0.000 0.822 355 K CB 1.217 32.617 32.500 -1.832 0.000 1.286 355 K HN 0.194 nan 8.250 nan 0.000 0.439 356 D N 3.311 123.524 120.400 -0.311 0.000 2.686 356 D HA -0.188 4.451 4.640 -0.001 0.000 0.235 356 D C 0.579 176.796 176.300 -0.138 0.000 1.160 356 D CA 2.054 55.933 54.000 -0.202 0.000 0.645 356 D CB -1.142 39.530 40.800 -0.213 0.000 1.039 356 D HN 1.115 nan 8.370 nan 0.000 0.423 357 G N -0.409 108.329 108.800 -0.103 0.000 2.179 357 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.257 357 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.257 357 G C 0.224 175.107 174.900 -0.030 0.000 1.010 357 G CA 0.840 45.908 45.100 -0.053 0.000 0.736 357 G HN 0.498 nan 8.290 nan 0.000 0.513 358 K N 0.016 120.398 120.400 -0.031 0.000 2.371 358 K HA 0.436 4.756 4.320 -0.001 0.000 0.251 358 K C 0.185 176.891 176.600 0.176 0.000 0.934 358 K CA -0.884 55.429 56.287 0.043 0.000 0.798 358 K CB 1.773 34.287 32.500 0.024 0.000 1.204 358 K HN 0.383 nan 8.250 nan 0.000 0.427 359 K N 1.695 122.213 120.400 0.196 0.000 2.123 359 K HA 0.276 4.596 4.320 -0.001 0.000 0.259 359 K C -0.742 176.031 176.600 0.289 0.000 0.960 359 K CA -0.545 55.909 56.287 0.279 0.000 0.872 359 K CB 0.989 33.593 32.500 0.173 0.000 1.079 359 K HN 0.435 nan 8.250 nan 0.000 0.440 360 F N 2.394 122.426 119.950 0.137 0.000 2.566 360 F HA 0.106 4.632 4.527 -0.001 0.000 0.349 360 F C -0.300 175.509 175.800 0.015 0.000 1.245 360 F CA 0.048 57.966 58.000 -0.136 0.000 1.169 360 F CB 0.439 39.150 39.000 -0.482 0.000 1.470 360 F HN 0.619 nan 8.300 nan 0.000 0.634 361 S N 6.375 122.259 115.700 0.307 0.000 2.619 361 S HA 0.727 5.197 4.470 -0.001 0.000 0.280 361 S C -0.997 173.786 174.600 0.305 0.000 1.150 361 S CA -0.461 57.879 58.200 0.233 0.000 0.978 361 S CB 0.697 63.972 63.200 0.125 0.000 1.041 361 S HN 0.563 nan 8.310 nan 0.000 0.485 362 F N 0.326 120.371 119.950 0.158 0.000 2.711 362 F HA 0.741 5.267 4.527 -0.001 0.000 0.313 362 F C -0.850 175.059 175.800 0.180 0.000 1.141 362 F CA -0.929 57.175 58.000 0.173 0.000 0.941 362 F CB 1.069 40.237 39.000 0.280 0.000 1.349 362 F HN 0.295 nan 8.300 nan 0.000 0.464 363 T N 2.883 117.635 114.554 0.331 0.000 2.767 363 T HA 0.539 4.889 4.350 -0.001 0.000 0.284 363 T C -1.210 173.710 174.700 0.367 0.000 0.973 363 T CA -0.315 61.905 62.100 0.199 0.000 0.996 363 T CB 1.265 70.232 68.868 0.164 0.000 0.927 363 T HN 0.670 nan 8.240 nan 0.000 0.456 364 L N 4.590 125.936 121.223 0.206 0.000 2.262 364 L HA 0.484 4.823 4.340 -0.001 0.000 0.288 364 L C -0.193 176.738 176.870 0.101 0.000 1.035 364 L CA -0.182 54.791 54.840 0.223 0.000 0.820 364 L CB 0.275 42.439 42.059 0.174 0.000 1.204 364 L HN 0.458 nan 8.230 nan 0.000 0.424 365 K N 2.961 123.412 120.400 0.086 0.000 2.098 365 K HA 0.703 5.022 4.320 -0.001 0.000 0.258 365 K C -0.423 176.148 176.600 -0.049 0.000 0.973 365 K CA -0.602 55.697 56.287 0.021 0.000 0.898 365 K CB 1.760 34.274 32.500 0.023 0.000 1.057 365 K HN 0.651 nan 8.250 nan 0.000 0.447 366 T N 0.152 114.682 114.554 -0.041 0.000 2.731 366 T HA 0.195 4.544 4.350 -0.001 0.000 0.300 366 T C -1.803 172.897 174.700 -0.000 0.000 1.283 366 T CA -1.030 61.035 62.100 -0.057 0.000 1.005 366 T CB 0.824 69.653 68.868 -0.065 0.000 1.420 366 T HN 0.776 nan 8.240 nan 0.000 0.503 367 N N 2.267 120.994 118.700 0.045 0.000 2.472 367 N HA 0.155 4.895 4.740 -0.001 0.000 0.277 367 N C -0.210 175.352 175.510 0.086 0.000 1.081 367 N CA -0.526 52.604 53.050 0.134 0.000 0.973 367 N CB 0.980 39.673 38.487 0.344 0.000 1.105 367 N HN 0.739 nan 8.380 nan 0.000 0.470 368 Q N 0.914 120.770 119.800 0.093 0.000 2.320 368 Q HA 0.124 4.463 4.340 -0.001 0.000 0.311 368 Q C 0.734 176.769 176.000 0.058 0.000 1.083 368 Q CA 1.448 57.292 55.803 0.068 0.000 1.001 368 Q CB -0.218 28.565 28.738 0.075 0.000 1.074 368 Q HN 0.994 nan 8.270 nan 0.000 0.379 369 G N 3.764 112.586 108.800 0.036 0.000 2.238 369 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.217 369 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.217 369 G C 0.060 174.974 174.900 0.023 0.000 0.996 369 G CA 0.050 45.168 45.100 0.030 0.000 0.632 369 G HN 0.714 nan 8.290 nan 0.000 0.503 370 N N 0.880 119.585 118.700 0.008 0.000 2.602 370 N HA 0.388 5.128 4.740 -0.001 0.000 0.238 370 N C 1.715 177.230 175.510 0.008 0.000 1.084 370 N CA -0.578 52.471 53.050 -0.001 0.000 0.952 370 N CB 0.224 38.693 38.487 -0.030 0.000 1.244 370 N HN 0.029 nan 8.380 nan 0.000 0.512 371 K N 1.740 122.150 120.400 0.017 0.000 2.148 371 K HA -0.067 4.252 4.320 -0.001 0.000 0.204 371 K C 1.533 178.135 176.600 0.004 0.000 1.050 371 K CA 0.736 57.030 56.287 0.012 0.000 0.942 371 K CB -0.203 32.306 32.500 0.015 0.000 0.724 371 K HN 0.357 nan 8.250 nan 0.000 0.446 372 V N 1.621 121.539 119.914 0.007 0.000 2.287 372 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 372 V C 2.458 178.562 176.094 0.016 0.000 1.053 372 V CA 1.787 64.091 62.300 0.006 0.000 1.027 372 V CB -0.437 31.398 31.823 0.020 0.000 0.646 372 V HN 0.313 nan 8.190 nan 0.000 0.447 373 R N -0.353 120.158 120.500 0.017 0.000 2.090 373 R HA -0.121 4.218 4.340 -0.001 0.000 0.228 373 R C 2.304 178.597 176.300 -0.011 0.000 1.110 373 R CA 1.387 57.487 56.100 0.001 0.000 0.973 373 R CB -0.272 30.010 30.300 -0.030 0.000 0.869 373 R HN 0.639 nan 8.270 nan 0.000 0.440 374 E N 0.701 120.898 120.200 -0.006 0.000 2.058 374 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 374 E C 1.476 178.072 176.600 -0.007 0.000 0.997 374 E CA 1.386 57.783 56.400 -0.005 0.000 0.801 374 E CB -0.062 29.638 29.700 0.001 0.000 0.746 374 E HN 0.287 nan 8.360 nan 0.000 0.450 375 D N 0.771 121.167 120.400 -0.007 0.000 2.104 375 D HA -0.145 4.495 4.640 -0.001 0.000 0.194 375 D C 2.005 178.298 176.300 -0.011 0.000 0.994 375 D CA 0.876 54.869 54.000 -0.011 0.000 0.830 375 D CB -0.270 40.519 40.800 -0.018 0.000 0.959 375 D HN 0.180 nan 8.370 nan 0.000 0.452 376 I N 1.123 121.690 120.570 -0.006 0.000 2.208 376 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 376 I C 2.429 178.544 176.117 -0.003 0.000 1.097 376 I CA 1.076 62.377 61.300 0.001 0.000 1.363 376 I CB -0.216 37.797 38.000 0.023 0.000 1.051 376 I HN -0.062 nan 8.210 nan 0.000 0.413 377 A N 0.288 123.102 122.820 -0.010 0.000 1.933 377 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 377 A C 2.405 179.988 177.584 -0.002 0.000 1.175 377 A CA 1.717 53.751 52.037 -0.006 0.000 0.628 377 A CB -0.849 18.144 19.000 -0.012 0.000 0.814 377 A HN 0.262 nan 8.150 nan 0.000 0.444 378 V N -0.559 119.352 119.914 -0.006 0.000 2.453 378 V HA -0.185 3.935 4.120 -0.001 0.000 0.247 378 V C 2.533 178.623 176.094 -0.007 0.000 1.048 378 V CA 1.788 64.083 62.300 -0.008 0.000 1.049 378 V CB -0.606 31.212 31.823 -0.010 0.000 0.672 378 V HN 0.367 nan 8.190 nan 0.000 0.457 379 V N -0.247 119.663 119.914 -0.007 0.000 2.358 379 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 379 V C 2.437 178.534 176.094 0.005 0.000 1.047 379 V CA 1.742 64.037 62.300 -0.009 0.000 1.035 379 V CB -0.330 31.482 31.823 -0.019 0.000 0.658 379 V HN 0.406 nan 8.190 nan 0.000 0.452 380 V N -0.058 119.870 119.914 0.023 0.000 2.332 380 V HA -0.365 3.755 4.120 -0.001 0.000 0.248 380 V C 2.454 178.579 176.094 0.051 0.000 1.055 380 V CA 2.466 64.803 62.300 0.060 0.000 1.038 380 V CB -0.741 31.138 31.823 0.094 0.000 0.651 380 V HN 0.650 nan 8.190 nan 0.000 0.450 381 Q N -0.013 119.797 119.800 0.017 0.000 2.096 381 Q HA -0.286 4.053 4.340 -0.001 0.000 0.204 381 Q C 2.202 178.196 176.000 -0.009 0.000 0.982 381 Q CA 2.331 58.124 55.803 -0.015 0.000 0.850 381 Q CB -0.091 28.627 28.738 -0.033 0.000 0.901 381 Q HN 0.755 nan 8.270 nan 0.000 0.422 382 E N -0.073 120.126 120.200 -0.002 0.000 2.072 382 E HA -0.187 4.163 4.350 -0.001 0.000 0.190 382 E C 2.203 178.809 176.600 0.010 0.000 0.982 382 E CA 1.162 57.562 56.400 -0.000 0.000 0.803 382 E CB 0.016 29.714 29.700 -0.003 0.000 0.755 382 E HN 0.458 nan 8.360 nan 0.000 0.453 383 Q N 0.356 120.167 119.800 0.018 0.000 2.079 383 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 383 Q C 2.279 178.308 176.000 0.048 0.000 0.974 383 Q CA 0.920 56.744 55.803 0.036 0.000 0.840 383 Q CB 0.010 28.764 28.738 0.026 0.000 0.898 383 Q HN 0.305 nan 8.270 nan 0.000 0.430 384 L N 0.516 121.762 121.223 0.039 0.000 2.217 384 L HA -0.117 4.222 4.340 -0.001 0.000 0.211 384 L C 2.426 179.282 176.870 -0.024 0.000 1.107 384 L CA 0.753 55.599 54.840 0.011 0.000 0.783 384 L CB -0.316 41.767 42.059 0.039 0.000 0.919 384 L HN 0.169 nan 8.230 nan 0.000 0.442 385 K N 1.080 121.472 120.400 -0.013 0.000 2.103 385 K HA -0.208 4.112 4.320 -0.001 0.000 0.207 385 K C 1.994 178.591 176.600 -0.007 0.000 1.048 385 K CA 1.427 57.704 56.287 -0.016 0.000 0.930 385 K CB 0.087 32.581 32.500 -0.010 0.000 0.716 385 K HN 0.207 nan 8.250 nan 0.000 0.444 386 K N 0.490 120.895 120.400 0.009 0.000 2.281 386 K HA -0.124 4.196 4.320 -0.001 0.000 0.203 386 K C 1.692 178.298 176.600 0.010 0.000 1.046 386 K CA 1.478 57.777 56.287 0.020 0.000 0.938 386 K CB -0.169 32.358 32.500 0.045 0.000 0.737 386 K HN 0.465 nan 8.250 nan 0.000 0.458 387 I N -3.916 116.648 120.570 -0.010 0.000 3.914 387 I HA 0.356 4.526 4.170 -0.001 0.000 0.333 387 I C 0.426 176.508 176.117 -0.059 0.000 1.449 387 I CA -0.146 61.135 61.300 -0.031 0.000 1.135 387 I CB 0.506 38.478 38.000 -0.046 0.000 1.073 387 I HN 0.112 nan 8.210 nan 0.000 0.401 388 G N 2.265 111.040 108.800 -0.043 0.000 2.149 388 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.235 388 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.235 388 G C -0.173 174.685 174.900 -0.069 0.000 1.018 388 G CA 0.076 45.160 45.100 -0.028 0.000 0.728 388 G HN 0.498 nan 8.290 nan 0.000 0.508 389 I N 0.427 120.920 120.570 -0.129 0.000 2.378 389 I HA 0.371 4.541 4.170 -0.001 0.000 0.291 389 I C 0.292 176.371 176.117 -0.064 0.000 0.992 389 I CA -0.700 60.498 61.300 -0.170 0.000 1.154 389 I CB 1.823 39.596 38.000 -0.379 0.000 1.315 389 I HN 0.226 nan 8.210 nan 0.000 0.448 390 E N 6.674 126.867 120.200 -0.011 0.000 2.115 390 E HA 0.421 4.770 4.350 -0.001 0.000 0.282 390 E C -1.473 175.001 176.600 -0.209 0.000 0.987 390 E CA -0.519 55.848 56.400 -0.056 0.000 0.797 390 E CB 1.881 31.582 29.700 0.002 0.000 1.086 390 E HN 0.432 nan 8.360 nan 0.000 0.397 391 V N 4.577 124.326 119.914 -0.275 0.000 2.540 391 V HA 0.454 4.573 4.120 -0.001 0.000 0.302 391 V C -1.019 174.936 176.094 -0.233 0.000 1.035 391 V CA -0.783 61.232 62.300 -0.475 0.000 0.873 391 V CB 1.634 33.083 31.823 -0.623 0.000 0.992 391 V HN 0.697 nan 8.190 nan 0.000 0.428 392 K N 4.405 124.688 120.400 -0.195 0.000 2.183 392 K HA 0.591 4.910 4.320 -0.001 0.000 0.274 392 K C 0.034 176.601 176.600 -0.055 0.000 1.009 392 K CA -0.186 56.052 56.287 -0.082 0.000 0.888 392 K CB 1.199 33.679 32.500 -0.034 0.000 1.078 392 K HN 0.974 nan 8.250 nan 0.000 0.459 393 T N 1.005 115.541 114.554 -0.030 0.000 2.928 393 T HA 0.275 4.624 4.350 -0.001 0.000 0.284 393 T C -0.476 174.230 174.700 0.010 0.000 1.008 393 T CA -0.759 61.337 62.100 -0.007 0.000 1.057 393 T CB 1.495 70.357 68.868 -0.009 0.000 1.018 393 T HN 0.644 nan 8.240 nan 0.000 0.493 394 Q N 1.747 121.560 119.800 0.021 0.000 2.268 394 Q HA 0.430 4.770 4.340 -0.001 0.000 0.266 394 Q C -1.771 174.241 176.000 0.019 0.000 1.006 394 Q CA -0.895 54.922 55.803 0.024 0.000 0.824 394 Q CB 1.545 30.306 28.738 0.038 0.000 1.306 394 Q HN 0.641 nan 8.270 nan 0.000 0.424 395 I N 3.957 124.537 120.570 0.018 0.000 2.359 395 I HA 0.442 4.612 4.170 -0.001 0.000 0.294 395 I C -0.047 176.085 176.117 0.025 0.000 0.987 395 I CA -0.608 60.704 61.300 0.020 0.000 1.225 395 I CB 1.178 39.190 38.000 0.020 0.000 1.366 395 I HN 0.475 nan 8.210 nan 0.000 0.466 396 V N 5.870 125.802 119.914 0.029 0.000 2.876 396 V HA 0.488 4.607 4.120 -0.001 0.000 0.312 396 V C -0.104 176.026 176.094 0.060 0.000 1.085 396 V CA -0.637 61.681 62.300 0.029 0.000 0.945 396 V CB 2.264 34.090 31.823 0.005 0.000 1.017 396 V HN 0.835 nan 8.190 nan 0.000 0.428 397 E N 4.884 125.122 120.200 0.063 0.000 2.413 397 E HA -0.080 4.270 4.350 -0.001 0.000 0.263 397 E C 0.721 177.408 176.600 0.145 0.000 1.015 397 E CA 0.138 56.605 56.400 0.111 0.000 0.916 397 E CB 0.727 30.479 29.700 0.087 0.000 0.947 397 E HN 0.990 nan 8.360 nan 0.000 0.440 398 W N 4.396 125.702 121.300 0.010 0.000 2.315 398 W HA -0.321 4.339 4.660 -0.000 0.000 0.323 398 W C 1.926 178.446 176.519 0.002 0.000 1.233 398 W CA 2.322 59.668 57.345 0.002 0.000 1.267 398 W CB -0.353 29.128 29.460 0.033 0.000 1.160 398 W HN 0.670 nan 8.180 nan 0.000 0.474 399 S N 0.918 116.610 115.700 -0.014 0.000 2.370 399 S HA -0.183 4.286 4.470 -0.001 0.000 0.226 399 S C 2.038 176.521 174.600 -0.195 0.000 1.033 399 S CA 1.756 59.866 58.200 -0.150 0.000 1.011 399 S CB -1.029 62.202 63.200 0.052 0.000 0.852 399 S HN 0.303 nan 8.310 nan 0.000 0.457 400 A N 1.634 124.388 122.820 -0.110 0.000 1.898 400 A HA 0.126 4.445 4.320 -0.001 0.000 0.216 400 A C 2.245 179.724 177.584 -0.174 0.000 1.181 400 A CA 1.490 53.460 52.037 -0.112 0.000 0.620 400 A CB -0.887 18.082 19.000 -0.051 0.000 0.819 400 A HN 0.526 nan 8.150 nan 0.000 0.442 401 L N -0.024 121.071 121.223 -0.213 0.000 2.083 401 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 401 L C 2.386 179.001 176.870 -0.426 0.000 1.083 401 L CA 1.694 56.373 54.840 -0.268 0.000 0.752 401 L CB -0.523 41.394 42.059 -0.236 0.000 0.899 401 L HN 0.158 nan 8.230 nan 0.000 0.433 402 V N -0.236 119.317 119.914 -0.601 0.000 2.332 402 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 402 V C 2.578 178.431 176.094 -0.402 0.000 1.055 402 V CA 2.042 63.977 62.300 -0.608 0.000 1.038 402 V CB -0.650 30.747 31.823 -0.711 0.000 0.651 402 V HN 0.608 nan 8.190 nan 0.000 0.450 403 E N -0.327 119.691 120.200 -0.302 0.000 2.106 403 E HA -0.263 4.086 4.350 -0.001 0.000 0.192 403 E C 2.269 178.739 176.600 -0.217 0.000 0.984 403 E CA 1.322 57.590 56.400 -0.220 0.000 0.806 403 E CB -0.061 29.544 29.700 -0.158 0.000 0.750 403 E HN 0.680 nan 8.360 nan 0.000 0.458 404 Q N -0.063 119.619 119.800 -0.197 0.000 2.079 404 Q HA -0.167 4.173 4.340 -0.001 0.000 0.200 404 Q C 2.387 178.318 176.000 -0.115 0.000 0.974 404 Q CA 2.013 57.744 55.803 -0.120 0.000 0.840 404 Q CB -0.174 28.523 28.738 -0.069 0.000 0.898 404 Q HN 0.521 nan 8.270 nan 0.000 0.430 405 M N -0.789 118.641 119.600 -0.284 0.000 2.349 405 M HA 0.059 4.539 4.480 -0.001 0.000 0.266 405 M C 0.422 176.416 176.300 -0.510 0.000 1.076 405 M CA 0.770 55.853 55.300 -0.361 0.000 1.126 405 M CB 0.033 32.164 32.600 -0.782 0.000 1.392 405 M HN -0.126 nan 8.290 nan 0.000 0.440 406 N N 2.299 120.651 118.700 -0.579 0.000 2.467 406 N HA 0.314 5.053 4.740 -0.001 0.000 0.262 406 N C -2.507 172.650 175.510 -0.587 0.000 1.234 406 N CA -1.083 51.693 53.050 -0.458 0.000 0.952 406 N CB 0.442 38.781 38.487 -0.247 0.000 1.158 406 N HN -0.002 nan 8.380 nan 0.000 0.463 407 P HA 0.037 nan 4.420 nan 0.000 0.266 407 P C -2.040 174.941 177.300 -0.531 0.000 1.193 407 P CA -0.627 61.916 63.100 -0.928 0.000 0.770 407 P CB 0.101 31.679 31.700 -0.204 0.000 0.836 408 P HA 0.130 nan 4.420 nan 0.000 0.254 408 P C -0.016 176.894 177.300 -0.651 0.000 1.494 408 P CA 0.385 63.087 63.100 -0.663 0.000 0.961 408 P CB 0.028 31.626 31.700 -0.169 0.000 1.493 409 N N -0.534 117.757 118.700 -0.682 0.000 2.414 409 N HA 0.017 4.757 4.740 -0.001 0.000 0.189 409 N C -0.021 175.551 175.510 0.104 0.000 1.039 409 N CA -0.258 52.673 53.050 -0.198 0.000 0.889 409 N CB -0.233 38.163 38.487 -0.152 0.000 1.085 409 N HN -0.000 nan 8.380 nan 0.000 0.442 410 W N 2.077 123.505 121.300 0.213 0.000 6.170 410 W HA -0.183 4.476 4.660 -0.001 0.000 0.394 410 W C -0.532 176.074 176.519 0.144 0.000 1.480 410 W CA 0.374 57.891 57.345 0.287 0.000 1.027 410 W CB -1.998 27.652 29.460 0.317 0.000 2.638 410 W HN 0.274 nan 8.180 nan 0.000 1.547 411 D N 1.159 121.773 120.400 0.356 0.000 2.741 411 D HA 0.370 5.009 4.640 -0.001 0.000 0.233 411 D C -0.268 176.231 176.300 0.331 0.000 1.160 411 D CA -0.002 54.133 54.000 0.226 0.000 1.003 411 D CB -0.704 40.172 40.800 0.127 0.000 1.064 411 D HN 0.025 nan 8.370 nan 0.000 0.503 412 F N -1.004 119.020 119.950 0.123 0.000 2.678 412 F HA 0.420 4.947 4.527 -0.001 0.000 0.308 412 F C 0.035 175.940 175.800 0.176 0.000 1.118 412 F CA -1.022 57.051 58.000 0.122 0.000 0.959 412 F CB 0.744 39.793 39.000 0.081 0.000 1.305 412 F HN -0.281 nan 8.300 nan 0.000 0.443 413 D N 1.459 122.013 120.400 0.256 0.000 2.197 413 D HA 0.402 5.041 4.640 -0.001 0.000 0.212 413 D C 0.403 176.933 176.300 0.383 0.000 0.963 413 D CA 1.661 55.839 54.000 0.297 0.000 0.864 413 D CB 0.403 41.494 40.800 0.485 0.000 1.009 413 D HN 0.760 nan 8.370 nan 0.000 0.479 414 A N 0.063 123.175 122.820 0.487 0.000 2.606 414 A HA 0.725 5.045 4.320 -0.001 0.000 0.293 414 A C -1.255 176.456 177.584 0.212 0.000 1.082 414 A CA -0.723 51.482 52.037 0.279 0.000 0.685 414 A CB 1.589 20.610 19.000 0.035 0.000 1.284 414 A HN 0.118 nan 8.150 nan 0.000 0.408 415 M N 0.336 119.876 119.600 -0.100 0.000 2.470 415 M HA 0.734 5.214 4.480 -0.001 0.000 0.285 415 M C -1.740 174.301 176.300 -0.433 0.000 1.213 415 M CA -0.809 54.334 55.300 -0.262 0.000 0.901 415 M CB 1.900 34.234 32.600 -0.443 0.000 1.718 415 M HN 0.267 nan 8.290 nan 0.000 0.469 416 V N 3.399 123.097 119.914 -0.360 0.000 2.406 416 V HA 0.655 4.775 4.120 -0.001 0.000 0.272 416 V C -0.261 175.534 176.094 -0.498 0.000 1.043 416 V CA -0.050 61.997 62.300 -0.421 0.000 0.915 416 V CB 0.972 32.653 31.823 -0.238 0.000 0.988 416 V HN 0.924 nan 8.190 nan 0.000 0.466 417 M N 4.378 123.493 119.600 -0.809 0.000 2.644 417 M HA 0.828 5.307 4.480 -0.001 0.000 0.273 417 M C -0.417 175.365 176.300 -0.863 0.000 1.253 417 M CA -0.322 54.492 55.300 -0.809 0.000 0.852 417 M CB 2.274 34.296 32.600 -0.962 0.000 1.708 417 M HN 0.634 nan 8.290 nan 0.000 0.471 418 G N 0.112 108.623 108.800 -0.482 0.000 2.533 418 G HA2 0.692 4.652 3.960 -0.001 0.000 0.304 418 G HA3 0.692 4.652 3.960 -0.001 0.000 0.304 418 G C -2.298 172.447 174.900 -0.259 0.000 1.263 418 G CA -0.532 44.403 45.100 -0.274 0.000 0.964 418 G HN 0.693 nan 8.290 nan 0.000 0.479 419 W N 0.450 121.719 121.300 -0.052 0.000 2.478 419 W HA 0.515 5.175 4.660 -0.001 0.000 0.318 419 W C 0.551 177.020 176.519 -0.084 0.000 1.062 419 W CA -0.703 56.584 57.345 -0.097 0.000 1.210 419 W CB 2.344 31.625 29.460 -0.299 0.000 1.325 419 W HN 0.481 nan 8.180 nan 0.000 0.496 420 S N 4.799 120.678 115.700 0.298 0.000 2.400 420 S HA 0.385 4.854 4.470 -0.001 0.000 0.295 420 S C -0.182 174.532 174.600 0.190 0.000 1.113 420 S CA -0.557 57.764 58.200 0.201 0.000 1.064 420 S CB -0.352 62.955 63.200 0.179 0.000 0.990 420 S HN 0.398 nan 8.310 nan 0.000 0.502 421 L N 3.790 125.090 121.223 0.128 0.000 2.453 421 L HA 0.304 4.643 4.340 -0.001 0.000 0.261 421 L C 1.145 178.045 176.870 0.051 0.000 1.179 421 L CA -0.455 54.428 54.840 0.072 0.000 0.813 421 L CB 0.715 42.824 42.059 0.082 0.000 1.110 421 L HN 0.558 nan 8.230 nan 0.000 0.466 422 S N -0.312 115.395 115.700 0.012 0.000 2.568 422 S HA -0.003 4.466 4.470 -0.001 0.000 0.282 422 S C 1.274 175.898 174.600 0.040 0.000 1.338 422 S CA -0.101 58.117 58.200 0.030 0.000 1.045 422 S CB 0.800 64.018 63.200 0.031 0.000 0.873 422 S HN 0.784 nan 8.310 nan 0.000 0.516 423 T N 2.381 116.978 114.554 0.071 0.000 3.055 423 T HA 0.084 4.434 4.350 -0.001 0.000 0.265 423 T C 0.269 175.062 174.700 0.155 0.000 1.111 423 T CA 0.327 62.480 62.100 0.087 0.000 1.118 423 T CB -0.310 68.614 68.868 0.093 0.000 0.909 423 T HN 0.457 nan 8.240 nan 0.000 0.501 424 F N 4.837 124.793 119.950 0.010 0.000 2.385 424 F HA 0.479 5.005 4.527 -0.001 0.000 0.360 424 F C -2.627 173.144 175.800 -0.047 0.000 1.122 424 F CA -3.450 54.570 58.000 0.034 0.000 1.090 424 F CB 1.614 40.639 39.000 0.043 0.000 1.150 424 F HN -0.122 nan 8.300 nan 0.000 0.472 425 P HA 0.158 nan 4.420 nan 0.000 0.279 425 P C -1.392 175.566 177.300 -0.569 0.000 1.318 425 P CA 0.163 62.904 63.100 -0.598 0.000 0.819 425 P CB 1.015 32.222 31.700 -0.821 0.000 0.927 426 D N 3.342 123.602 120.400 -0.233 0.000 2.738 426 D HA 0.052 4.692 4.640 -0.001 0.000 0.218 426 D C 0.649 177.032 176.300 0.138 0.000 1.345 426 D CA -0.282 53.721 54.000 0.006 0.000 0.943 426 D CB 1.337 42.266 40.800 0.215 0.000 1.514 426 D HN 0.006 nan 8.370 nan 0.000 0.585 427 Q N 2.239 122.205 119.800 0.277 0.000 2.451 427 Q HA -0.055 4.285 4.340 -0.001 0.000 0.206 427 Q C 1.225 177.426 176.000 0.334 0.000 0.947 427 Q CA 0.288 56.297 55.803 0.343 0.000 0.937 427 Q CB -0.121 28.926 28.738 0.515 0.000 1.025 427 Q HN 0.698 nan 8.270 nan 0.000 0.511 428 Y N 2.397 122.825 120.300 0.213 0.000 2.151 428 Y HA -0.277 4.273 4.550 -0.001 0.000 0.284 428 Y C 1.315 177.268 175.900 0.089 0.000 1.166 428 Y CA 1.896 60.102 58.100 0.177 0.000 1.163 428 Y CB 0.172 38.708 38.460 0.127 0.000 0.974 428 Y HN 0.079 nan 8.280 nan 0.000 0.511 429 D N 0.067 120.586 120.400 0.199 0.000 2.178 429 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 429 D C 1.992 178.177 176.300 -0.191 0.000 0.980 429 D CA 1.812 55.829 54.000 0.029 0.000 0.842 429 D CB -0.084 40.707 40.800 -0.015 0.000 0.948 429 D HN 0.510 nan 8.370 nan 0.000 0.472 430 I N -1.577 118.803 120.570 -0.316 0.000 3.339 430 I HA -0.026 4.144 4.170 -0.001 0.000 0.285 430 I C 0.981 176.744 176.117 -0.590 0.000 1.201 430 I CA 0.311 61.240 61.300 -0.618 0.000 1.434 430 I CB 0.339 37.710 38.000 -1.049 0.000 1.152 430 I HN -0.154 nan 8.210 nan 0.000 0.443 431 F N -1.177 118.765 119.950 -0.013 0.000 2.746 431 F HA 0.222 4.749 4.527 -0.001 0.000 0.313 431 F C 1.061 176.902 175.800 0.069 0.000 1.095 431 F CA -0.585 57.473 58.000 0.096 0.000 1.224 431 F CB -0.503 38.564 39.000 0.113 0.000 1.060 431 F HN -0.084 nan 8.300 nan 0.000 0.584 432 H N 0.490 119.524 119.070 -0.060 0.000 2.848 432 H HA 0.097 4.652 4.556 -0.001 0.000 0.341 432 H C 1.634 176.824 175.328 -0.230 0.000 1.060 432 H CA 0.173 56.070 56.048 -0.252 0.000 1.444 432 H CB 1.134 30.440 29.762 -0.761 0.000 1.446 432 H HN 0.118 nan 8.280 nan 0.000 0.583 433 S N 1.737 117.206 115.700 -0.385 0.000 2.442 433 S HA -0.215 4.254 4.470 -0.001 0.000 0.236 433 S C 2.163 176.687 174.600 -0.126 0.000 1.007 433 S CA 0.879 58.931 58.200 -0.246 0.000 0.965 433 S CB -0.471 62.551 63.200 -0.297 0.000 0.773 433 S HN 0.691 nan 8.310 nan 0.000 0.504 434 S N 0.982 116.725 115.700 0.072 0.000 2.469 434 S HA -0.042 4.428 4.470 -0.001 0.000 0.238 434 S C 1.566 176.160 174.600 -0.009 0.000 0.998 434 S CA 0.519 58.765 58.200 0.076 0.000 0.957 434 S CB -0.422 62.877 63.200 0.165 0.000 0.764 434 S HN 0.489 nan 8.310 nan 0.000 0.514 435 Q N 0.256 120.016 119.800 -0.066 0.000 2.280 435 Q HA 0.409 4.749 4.340 -0.001 0.000 0.201 435 Q C 1.597 177.562 176.000 -0.057 0.000 0.890 435 Q CA 0.007 55.776 55.803 -0.057 0.000 0.947 435 Q CB -0.267 28.407 28.738 -0.106 0.000 1.081 435 Q HN 0.632 nan 8.270 nan 0.000 0.502 436 I N 0.303 120.773 120.570 -0.166 0.000 2.193 436 I HA -0.243 3.927 4.170 -0.001 0.000 0.240 436 I C 2.440 178.478 176.117 -0.132 0.000 1.084 436 I CA 1.078 62.172 61.300 -0.342 0.000 1.365 436 I CB -0.120 37.380 38.000 -0.834 0.000 1.064 436 I HN 0.120 nan 8.210 nan 0.000 0.410 437 K N 1.478 121.820 120.400 -0.097 0.000 2.057 437 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 437 K C 1.065 177.850 176.600 0.307 0.000 1.049 437 K CA 1.567 57.928 56.287 0.123 0.000 0.931 437 K CB 0.178 32.715 32.500 0.063 0.000 0.714 437 K HN 0.246 nan 8.250 nan 0.000 0.440 438 K N -1.047 119.474 120.400 0.202 0.000 2.564 438 K HA 0.209 4.528 4.320 -0.001 0.000 0.201 438 K C 0.122 176.831 176.600 0.182 0.000 1.086 438 K CA -0.275 56.123 56.287 0.186 0.000 1.062 438 K CB 1.846 34.428 32.500 0.138 0.000 0.849 438 K HN 0.153 nan 8.250 nan 0.000 0.529 439 G N 0.254 109.165 108.800 0.185 0.000 3.257 439 G HA2 0.344 4.304 3.960 -0.001 0.000 0.205 439 G HA3 0.344 4.304 3.960 -0.001 0.000 0.205 439 G C 0.040 175.008 174.900 0.113 0.000 1.234 439 G CA -0.735 44.449 45.100 0.141 0.000 0.918 439 G HN 0.042 nan 8.290 nan 0.000 0.602 440 L N 0.822 121.996 121.223 -0.081 0.000 2.653 440 L HA 0.250 4.590 4.340 -0.001 0.000 0.231 440 L C 0.755 177.312 176.870 -0.521 0.000 1.153 440 L CA -0.091 54.478 54.840 -0.452 0.000 0.933 440 L CB -0.040 41.839 42.059 -0.300 0.000 1.175 440 L HN 0.243 nan 8.230 nan 0.000 0.473 441 N N 0.174 118.768 118.700 -0.177 0.000 3.124 441 N HA -0.016 4.723 4.740 -0.001 0.000 0.284 441 N C 0.700 176.340 175.510 0.218 0.000 1.209 441 N CA -0.137 52.894 53.050 -0.030 0.000 1.149 441 N CB 0.171 38.628 38.487 -0.049 0.000 1.434 441 N HN 0.090 nan 8.380 nan 0.000 0.529 442 Y N -0.154 120.437 120.300 0.484 0.000 2.421 442 Y HA -0.098 4.451 4.550 -0.001 0.000 0.292 442 Y C 2.083 178.477 175.900 0.823 0.000 1.136 442 Y CA 0.503 59.049 58.100 0.744 0.000 1.255 442 Y CB -0.427 38.442 38.460 0.680 0.000 0.991 442 Y HN 0.325 nan 8.280 nan 0.000 0.552 443 V N -6.213 114.181 119.914 0.799 0.000 3.647 443 V HA 0.113 4.232 4.120 -0.001 0.000 0.279 443 V C -0.030 176.442 176.094 0.630 0.000 1.314 443 V CA -0.601 62.125 62.300 0.710 0.000 1.125 443 V CB -1.219 31.011 31.823 0.679 0.000 0.907 443 V HN 0.501 nan 8.190 nan 0.000 0.434 444 W N -1.014 120.388 121.300 0.171 0.000 4.949 444 W HA -0.231 4.429 4.660 -0.001 0.000 0.380 444 W C 0.310 176.909 176.519 0.133 0.000 1.446 444 W CA 0.481 57.855 57.345 0.047 0.000 0.869 444 W CB -2.611 26.801 29.460 -0.081 0.000 2.591 444 W HN 0.600 nan 8.180 nan 0.000 1.398 445 Y N 2.023 122.438 120.300 0.192 0.000 2.335 445 Y HA 0.471 5.020 4.550 -0.001 0.000 0.331 445 Y C 0.464 176.392 175.900 0.048 0.000 1.094 445 Y CA -1.041 57.146 58.100 0.145 0.000 1.253 445 Y CB 0.649 39.224 38.460 0.192 0.000 1.203 445 Y HN 0.051 nan 8.280 nan 0.000 0.508 446 K N 5.825 125.878 120.400 -0.579 0.000 2.601 446 K HA 0.303 4.623 4.320 -0.001 0.000 0.249 446 K C -1.965 174.228 176.600 -0.677 0.000 0.966 446 K CA -0.696 55.226 56.287 -0.608 0.000 0.827 446 K CB 0.692 33.026 32.500 -0.277 0.000 1.178 446 K HN 0.697 nan 8.250 nan 0.000 0.437 447 N N 3.699 121.965 118.700 -0.724 0.000 2.491 447 N HA 0.284 5.023 4.740 -0.001 0.000 0.274 447 N C 0.171 175.514 175.510 -0.278 0.000 1.023 447 N CA -0.155 52.662 53.050 -0.388 0.000 0.902 447 N CB 1.857 40.184 38.487 -0.265 0.000 1.267 447 N HN 0.665 nan 8.380 nan 0.000 0.503 448 A N 3.605 126.305 122.820 -0.200 0.000 1.972 448 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 448 A C 1.666 179.175 177.584 -0.126 0.000 1.169 448 A CA 1.360 53.299 52.037 -0.164 0.000 0.635 448 A CB -0.244 18.689 19.000 -0.111 0.000 0.810 448 A HN 0.824 nan 8.150 nan 0.000 0.446 449 E N -0.324 119.816 120.200 -0.101 0.000 2.072 449 E HA -0.060 4.290 4.350 -0.001 0.000 0.190 449 E C 2.334 178.884 176.600 -0.084 0.000 0.982 449 E CA 0.822 57.177 56.400 -0.075 0.000 0.803 449 E CB -0.266 29.400 29.700 -0.057 0.000 0.755 449 E HN 0.620 nan 8.360 nan 0.000 0.453 450 A N 1.812 124.575 122.820 -0.096 0.000 1.930 450 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 450 A C 1.697 179.230 177.584 -0.085 0.000 1.175 450 A CA 1.623 53.609 52.037 -0.085 0.000 0.627 450 A CB -0.358 18.621 19.000 -0.035 0.000 0.815 450 A HN 0.076 nan 8.150 nan 0.000 0.443 451 D N -0.317 119.980 120.400 -0.172 0.000 2.106 451 D HA -0.193 4.447 4.640 -0.001 0.000 0.191 451 D C 1.895 178.240 176.300 0.075 0.000 0.997 451 D CA 1.776 55.623 54.000 -0.255 0.000 0.834 451 D CB -0.258 40.243 40.800 -0.498 0.000 0.956 451 D HN 0.590 nan 8.370 nan 0.000 0.448 452 K N 0.290 120.695 120.400 0.009 0.000 2.032 452 K HA -0.110 4.209 4.320 -0.001 0.000 0.209 452 K C 2.328 178.936 176.600 0.014 0.000 1.048 452 K CA 0.811 57.118 56.287 0.033 0.000 0.927 452 K CB -0.200 32.293 32.500 -0.011 0.000 0.712 452 K HN 0.083 nan 8.250 nan 0.000 0.441 453 L N 0.376 121.574 121.223 -0.042 0.000 2.017 453 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 453 L C 2.669 179.463 176.870 -0.126 0.000 1.073 453 L CA 1.421 56.194 54.840 -0.113 0.000 0.745 453 L CB -0.335 41.611 42.059 -0.188 0.000 0.894 453 L HN 0.312 nan 8.230 nan 0.000 0.432 454 M N -0.638 118.938 119.600 -0.040 0.000 2.117 454 M HA -0.236 4.243 4.480 -0.001 0.000 0.262 454 M C 2.422 178.834 176.300 0.186 0.000 1.065 454 M CA 1.677 57.025 55.300 0.080 0.000 1.114 454 M CB -0.374 32.403 32.600 0.294 0.000 1.361 454 M HN 0.152 nan 8.290 nan 0.000 0.408 455 K N 0.520 121.051 120.400 0.220 0.000 2.002 455 K HA -0.199 4.121 4.320 -0.001 0.000 0.209 455 K C 1.297 177.906 176.600 0.015 0.000 1.048 455 K CA 1.839 58.183 56.287 0.095 0.000 0.930 455 K CB -0.059 32.516 32.500 0.125 0.000 0.714 455 K HN 0.212 nan 8.250 nan 0.000 0.438 456 D N 0.369 120.779 120.400 0.017 0.000 2.219 456 D HA -0.098 4.541 4.640 -0.001 0.000 0.205 456 D C 1.673 177.993 176.300 0.034 0.000 0.970 456 D CA 1.063 55.066 54.000 0.005 0.000 0.851 456 D CB -0.136 40.658 40.800 -0.010 0.000 0.943 456 D HN 0.348 nan 8.370 nan 0.000 0.488 457 A N 1.006 123.842 122.820 0.026 0.000 2.019 457 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 457 A C 1.979 179.746 177.584 0.305 0.000 1.164 457 A CA 1.180 53.269 52.037 0.087 0.000 0.644 457 A CB -0.375 18.579 19.000 -0.076 0.000 0.805 457 A HN 0.156 nan 8.150 nan 0.000 0.449 458 K N 0.455 120.996 120.400 0.234 0.000 2.280 458 K HA -0.108 4.211 4.320 -0.001 0.000 0.202 458 K C 1.933 178.673 176.600 0.232 0.000 1.047 458 K CA 1.480 57.922 56.287 0.259 0.000 0.942 458 K CB -0.143 32.428 32.500 0.118 0.000 0.739 458 K HN 0.675 nan 8.250 nan 0.000 0.457 459 S N 0.246 116.050 115.700 0.174 0.000 2.548 459 S HA 0.117 4.586 4.470 -0.001 0.000 0.215 459 S C 0.709 175.402 174.600 0.155 0.000 0.976 459 S CA -0.277 58.008 58.200 0.143 0.000 0.908 459 S CB -0.192 63.061 63.200 0.088 0.000 0.781 459 S HN 0.076 nan 8.310 nan 0.000 0.519 460 I N 2.263 122.967 120.570 0.222 0.000 2.322 460 I HA 0.211 4.381 4.170 -0.001 0.000 0.292 460 I C 1.283 177.536 176.117 0.226 0.000 1.060 460 I CA -0.328 61.111 61.300 0.231 0.000 1.309 460 I CB 1.392 39.575 38.000 0.305 0.000 1.415 460 I HN 0.157 nan 8.210 nan 0.000 0.492 461 S N 3.917 119.700 115.700 0.140 0.000 2.356 461 S HA -0.086 4.383 4.470 -0.001 0.000 0.219 461 S C 0.861 175.501 174.600 0.068 0.000 1.036 461 S CA 0.355 58.608 58.200 0.088 0.000 0.965 461 S CB 0.053 63.284 63.200 0.051 0.000 0.864 461 S HN 0.748 nan 8.310 nan 0.000 0.471 462 D N 0.813 121.257 120.400 0.074 0.000 2.458 462 D HA 0.003 4.642 4.640 -0.001 0.000 0.243 462 D C 0.996 177.356 176.300 0.101 0.000 1.146 462 D CA 0.147 54.180 54.000 0.054 0.000 0.877 462 D CB 0.634 41.467 40.800 0.056 0.000 1.176 462 D HN 0.250 nan 8.370 nan 0.000 0.461 463 R N 2.768 123.278 120.500 0.017 0.000 2.092 463 R HA -0.095 4.244 4.340 -0.001 0.000 0.231 463 R C 1.980 178.421 176.300 0.235 0.000 1.119 463 R CA 0.665 56.794 56.100 0.048 0.000 0.970 463 R CB 0.137 30.225 30.300 -0.354 0.000 0.864 463 R HN 0.397 nan 8.270 nan 0.000 0.440 464 K N 1.140 121.623 120.400 0.139 0.000 2.057 464 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 464 K C 2.072 178.775 176.600 0.171 0.000 1.050 464 K CA 1.442 57.820 56.287 0.152 0.000 0.935 464 K CB -0.160 32.393 32.500 0.089 0.000 0.715 464 K HN 0.353 nan 8.250 nan 0.000 0.439 465 Q N -0.616 119.282 119.800 0.162 0.000 2.079 465 Q HA -0.166 4.173 4.340 -0.001 0.000 0.200 465 Q C 2.053 178.178 176.000 0.209 0.000 0.974 465 Q CA 1.381 57.275 55.803 0.152 0.000 0.840 465 Q CB -0.304 28.512 28.738 0.129 0.000 0.898 465 Q HN 0.303 nan 8.270 nan 0.000 0.430 466 Y N 1.253 121.650 120.300 0.162 0.000 2.097 466 Y HA -0.273 4.276 4.550 -0.001 0.000 0.282 466 Y C 2.450 178.495 175.900 0.241 0.000 1.152 466 Y CA 1.887 60.122 58.100 0.224 0.000 1.136 466 Y CB -0.211 38.427 38.460 0.296 0.000 0.975 466 Y HN -0.021 nan 8.280 nan 0.000 0.498 467 S N -0.217 115.716 115.700 0.387 0.000 2.399 467 S HA -0.202 4.267 4.470 -0.001 0.000 0.231 467 S C 1.895 176.572 174.600 0.129 0.000 1.022 467 S CA 1.551 59.899 58.200 0.248 0.000 0.983 467 S CB -0.315 63.082 63.200 0.329 0.000 0.803 467 S HN 0.296 nan 8.310 nan 0.000 0.480 468 K N 1.557 122.025 120.400 0.113 0.000 2.057 468 K HA 0.004 4.324 4.320 -0.001 0.000 0.206 468 K C 2.010 178.608 176.600 -0.004 0.000 1.050 468 K CA 1.114 57.436 56.287 0.057 0.000 0.935 468 K CB -0.137 32.398 32.500 0.058 0.000 0.715 468 K HN 0.099 nan 8.250 nan 0.000 0.439 469 E N -0.693 119.486 120.200 -0.034 0.000 2.150 469 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 469 E C 1.789 178.229 176.600 -0.267 0.000 0.985 469 E CA 0.931 57.254 56.400 -0.129 0.000 0.814 469 E CB -0.154 29.468 29.700 -0.130 0.000 0.752 469 E HN 0.412 nan 8.360 nan 0.000 0.466 470 Y N 1.633 121.725 120.300 -0.347 0.000 2.421 470 Y HA -0.127 4.423 4.550 -0.001 0.000 0.292 470 Y C 2.131 177.733 175.900 -0.497 0.000 1.136 470 Y CA 1.066 58.838 58.100 -0.547 0.000 1.255 470 Y CB 0.176 38.202 38.460 -0.723 0.000 0.991 470 Y HN 0.117 nan 8.280 nan 0.000 0.552 471 E N -0.266 119.878 120.200 -0.093 0.000 2.097 471 E HA -0.307 4.043 4.350 -0.001 0.000 0.196 471 E C 2.000 178.568 176.600 -0.053 0.000 1.000 471 E CA 1.611 58.020 56.400 0.015 0.000 0.804 471 E CB -0.179 29.536 29.700 0.025 0.000 0.740 471 E HN 0.630 nan 8.360 nan 0.000 0.454 472 Q N 0.150 119.871 119.800 -0.131 0.000 2.124 472 Q HA -0.138 4.202 4.340 -0.001 0.000 0.202 472 Q C 2.272 178.168 176.000 -0.173 0.000 0.977 472 Q CA 0.984 56.708 55.803 -0.131 0.000 0.850 472 Q CB -0.067 28.586 28.738 -0.141 0.000 0.901 472 Q HN 0.362 nan 8.270 nan 0.000 0.429 473 I N -0.379 119.993 120.570 -0.331 0.000 2.202 473 I HA -0.286 3.883 4.170 -0.001 0.000 0.242 473 I C 1.860 177.868 176.117 -0.182 0.000 1.091 473 I CA 1.312 62.397 61.300 -0.360 0.000 1.368 473 I CB -0.328 37.234 38.000 -0.731 0.000 1.058 473 I HN 0.224 nan 8.210 nan 0.000 0.410 474 Y N 0.564 120.805 120.300 -0.099 0.000 2.165 474 Y HA -0.317 4.233 4.550 -0.001 0.000 0.286 474 Y C 2.889 178.719 175.900 -0.116 0.000 1.155 474 Y CA 0.525 58.556 58.100 -0.116 0.000 1.164 474 Y CB -0.279 38.109 38.460 -0.121 0.000 0.978 474 Y HN 0.209 nan 8.280 nan 0.000 0.513 475 Q N 0.829 120.668 119.800 0.065 0.000 2.061 475 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 475 Q C 2.042 178.055 176.000 0.021 0.000 0.984 475 Q CA 1.554 57.371 55.803 0.022 0.000 0.846 475 Q CB -0.335 28.402 28.738 -0.002 0.000 0.902 475 Q HN 0.550 nan 8.270 nan 0.000 0.421 476 K N 0.113 120.511 120.400 -0.002 0.000 2.057 476 K HA -0.053 4.267 4.320 -0.001 0.000 0.206 476 K C 2.274 178.888 176.600 0.023 0.000 1.050 476 K CA 0.884 57.181 56.287 0.016 0.000 0.935 476 K CB -0.146 32.352 32.500 -0.003 0.000 0.715 476 K HN 0.173 nan 8.250 nan 0.000 0.439 477 I N 1.144 121.682 120.570 -0.053 0.000 2.179 477 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 477 I C 2.568 178.648 176.117 -0.062 0.000 1.088 477 I CA 1.085 62.265 61.300 -0.200 0.000 1.357 477 I CB -0.421 37.326 38.000 -0.422 0.000 1.051 477 I HN 0.128 nan 8.210 nan 0.000 0.409 478 A N 0.667 123.500 122.820 0.021 0.000 1.883 478 A HA -0.296 4.024 4.320 -0.001 0.000 0.217 478 A C 2.227 179.979 177.584 0.281 0.000 1.186 478 A CA 2.251 54.379 52.037 0.150 0.000 0.624 478 A CB -0.670 18.383 19.000 0.087 0.000 0.822 478 A HN 0.453 nan 8.150 nan 0.000 0.444 479 E N 0.518 120.844 120.200 0.210 0.000 2.085 479 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 479 E C 1.154 177.886 176.600 0.219 0.000 0.994 479 E CA 1.891 58.456 56.400 0.276 0.000 0.801 479 E CB -0.302 29.495 29.700 0.161 0.000 0.743 479 E HN 0.546 nan 8.360 nan 0.000 0.453 480 D N 0.103 120.580 120.400 0.129 0.000 2.277 480 D HA -0.062 4.578 4.640 -0.001 0.000 0.208 480 D C 0.106 176.418 176.300 0.021 0.000 0.962 480 D CA 0.546 54.608 54.000 0.103 0.000 0.865 480 D CB 0.013 40.941 40.800 0.213 0.000 0.939 480 D HN 0.126 nan 8.370 nan 0.000 0.510 481 Q N -0.201 119.599 119.800 -0.000 0.000 2.443 481 Q HA -0.173 4.167 4.340 -0.001 0.000 0.337 481 Q C -1.611 174.395 176.000 0.009 0.000 1.401 481 Q CA 0.453 56.254 55.803 -0.003 0.000 0.943 481 Q CB -1.230 27.432 28.738 -0.126 0.000 1.177 481 Q HN 0.371 nan 8.270 nan 0.000 0.394 482 P HA -0.128 nan 4.420 nan 0.000 0.220 482 P C 0.088 177.514 177.300 0.211 0.000 1.148 482 P CA 1.481 64.526 63.100 -0.092 0.000 0.803 482 P CB 0.193 31.515 31.700 -0.630 0.000 0.782 483 Y N -1.157 119.070 120.300 -0.122 0.000 2.562 483 Y HA 0.392 4.941 4.550 -0.001 0.000 0.343 483 Y C 0.736 176.475 175.900 -0.268 0.000 1.025 483 Y CA -2.067 55.861 58.100 -0.286 0.000 1.082 483 Y CB 0.208 38.241 38.460 -0.712 0.000 1.264 483 Y HN -0.414 nan 8.280 nan 0.000 0.478 484 T N 3.710 118.289 114.554 0.041 0.000 2.723 484 T HA 0.358 4.708 4.350 -0.001 0.000 0.297 484 T C -0.491 174.156 174.700 -0.088 0.000 0.925 484 T CA -0.277 61.877 62.100 0.090 0.000 1.030 484 T CB -0.809 68.225 68.868 0.276 0.000 0.905 484 T HN 0.188 nan 8.240 nan 0.000 0.502 485 F N 3.145 123.180 119.950 0.142 0.000 2.456 485 F HA 0.268 4.794 4.527 -0.001 0.000 0.358 485 F C 1.221 176.987 175.800 -0.056 0.000 1.095 485 F CA -0.508 57.509 58.000 0.028 0.000 1.216 485 F CB 0.496 39.428 39.000 -0.113 0.000 1.125 485 F HN 0.460 nan 8.300 nan 0.000 0.549 486 L N 2.657 123.914 121.223 0.057 0.000 2.416 486 L HA 0.189 4.529 4.340 -0.001 0.000 0.188 486 L C -0.752 176.144 176.870 0.043 0.000 1.145 486 L CA -0.038 54.824 54.840 0.037 0.000 0.826 486 L CB 0.150 42.235 42.059 0.043 0.000 1.064 486 L HN 0.670 nan 8.230 nan 0.000 0.490 487 Y N -3.984 116.244 120.300 -0.119 0.000 2.656 487 Y HA 0.507 5.056 4.550 -0.001 0.000 0.334 487 Y C -1.603 174.191 175.900 -0.176 0.000 1.179 487 Y CA -1.958 56.014 58.100 -0.213 0.000 1.050 487 Y CB 0.369 38.779 38.460 -0.083 0.000 1.308 487 Y HN -0.113 nan 8.280 nan 0.000 0.456 488 Y N 3.178 123.631 120.300 0.256 0.000 2.404 488 Y HA 0.531 5.080 4.550 -0.001 0.000 0.344 488 Y C -2.431 173.625 175.900 0.260 0.000 0.970 488 Y CA -2.872 55.349 58.100 0.201 0.000 1.180 488 Y CB 0.712 39.243 38.460 0.118 0.000 1.138 488 Y HN 0.326 nan 8.280 nan 0.000 0.510 489 P HA 0.167 nan 4.420 nan 0.000 0.279 489 P C -0.697 176.722 177.300 0.199 0.000 1.252 489 P CA -0.457 62.851 63.100 0.347 0.000 0.811 489 P CB 1.316 33.198 31.700 0.304 0.000 1.035 490 N N 1.538 120.316 118.700 0.130 0.000 2.417 490 N HA 0.246 4.986 4.740 -0.001 0.000 0.300 490 N C -0.216 175.241 175.510 -0.089 0.000 1.102 490 N CA -0.405 52.627 53.050 -0.031 0.000 0.886 490 N CB 0.671 39.066 38.487 -0.153 0.000 1.203 490 N HN 0.340 nan 8.380 nan 0.000 0.496 491 N N 0.584 119.203 118.700 -0.135 0.000 2.498 491 N HA 0.212 4.952 4.740 -0.001 0.000 0.287 491 N C -0.872 174.413 175.510 -0.375 0.000 1.097 491 N CA -0.018 52.980 53.050 -0.087 0.000 0.973 491 N CB 0.567 39.145 38.487 0.152 0.000 1.153 491 N HN 0.416 nan 8.380 nan 0.000 0.472 492 H N 1.129 120.189 119.070 -0.017 0.000 2.675 492 H HA 0.299 4.854 4.556 -0.001 0.000 0.258 492 H C -0.311 174.937 175.328 -0.132 0.000 1.271 492 H CA -0.509 55.522 56.048 -0.028 0.000 1.462 492 H CB 0.456 30.243 29.762 0.042 0.000 1.467 492 H HN 0.224 nan 8.280 nan 0.000 0.501 493 M N 2.202 121.749 119.600 -0.087 0.000 2.094 493 M HA 0.390 4.870 4.480 -0.001 0.000 0.348 493 M C 0.327 176.382 176.300 -0.409 0.000 1.267 493 M CA -0.558 54.569 55.300 -0.288 0.000 1.125 493 M CB 0.227 32.702 32.600 -0.209 0.000 1.527 493 M HN 0.545 nan 8.290 nan 0.000 0.447 494 A N 7.117 129.680 122.820 -0.428 0.000 2.331 494 A HA 0.851 5.170 4.320 -0.001 0.000 0.283 494 A C 0.108 177.403 177.584 -0.481 0.000 1.142 494 A CA -0.478 51.348 52.037 -0.352 0.000 0.812 494 A CB 0.577 19.470 19.000 -0.178 0.000 1.074 494 A HN 0.970 nan 8.150 nan 0.000 0.497 495 M N 1.046 120.451 119.600 -0.324 0.000 2.644 495 M HA 0.596 5.075 4.480 -0.001 0.000 0.273 495 M C -3.135 173.104 176.300 -0.102 0.000 1.253 495 M CA -2.153 53.031 55.300 -0.193 0.000 0.852 495 M CB 1.538 33.978 32.600 -0.266 0.000 1.708 495 M HN 0.175 nan 8.290 nan 0.000 0.471 496 P HA 0.031 nan 4.420 nan 0.000 0.266 496 P C -0.064 177.186 177.300 -0.083 0.000 1.195 496 P CA 0.206 63.286 63.100 -0.033 0.000 0.768 496 P CB 0.357 32.059 31.700 0.005 0.000 0.838 497 E N 2.886 123.042 120.200 -0.075 0.000 2.265 497 E HA -0.230 4.120 4.350 -0.001 0.000 0.196 497 E C 0.709 177.245 176.600 -0.107 0.000 0.996 497 E CA 1.015 57.360 56.400 -0.091 0.000 0.832 497 E CB -0.585 29.075 29.700 -0.067 0.000 0.756 497 E HN 0.384 nan 8.360 nan 0.000 0.491 498 N N 1.237 119.877 118.700 -0.100 0.000 2.314 498 N HA 0.006 4.745 4.740 -0.001 0.000 0.200 498 N C 0.078 175.464 175.510 -0.206 0.000 1.135 498 N CA -0.205 52.766 53.050 -0.132 0.000 0.835 498 N CB 0.007 38.447 38.487 -0.079 0.000 0.989 498 N HN 0.155 nan 8.380 nan 0.000 0.478 499 L N 1.788 122.896 121.223 -0.193 0.000 2.361 499 L HA 0.203 4.543 4.340 -0.001 0.000 0.278 499 L C -0.186 176.462 176.870 -0.371 0.000 1.113 499 L CA 0.319 55.020 54.840 -0.231 0.000 0.849 499 L CB 0.393 42.354 42.059 -0.164 0.000 1.155 499 L HN 0.028 nan 8.230 nan 0.000 0.452 500 E N 3.180 123.007 120.200 -0.622 0.000 2.281 500 E HA 0.568 4.918 4.350 -0.001 0.000 0.262 500 E C 0.658 176.956 176.600 -0.503 0.000 0.933 500 E CA -0.058 55.885 56.400 -0.762 0.000 0.809 500 E CB 1.615 30.384 29.700 -1.550 0.000 1.242 500 E HN 0.714 nan 8.360 nan 0.000 0.418 501 G N 0.908 109.618 108.800 -0.150 0.000 2.184 501 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.264 501 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.264 501 G C -0.050 174.940 174.900 0.150 0.000 0.975 501 G CA 0.775 45.977 45.100 0.170 0.000 0.642 501 G HN 0.478 nan 8.290 nan 0.000 0.536 502 Y N 1.757 121.911 120.300 -0.244 0.000 2.359 502 Y HA 0.570 5.120 4.550 -0.001 0.000 0.330 502 Y C 0.423 176.283 175.900 -0.067 0.000 1.143 502 Y CA -0.013 57.814 58.100 -0.455 0.000 1.318 502 Y CB 0.661 38.673 38.460 -0.746 0.000 1.234 502 Y HN 0.143 nan 8.280 nan 0.000 0.522 503 K N 6.177 126.215 120.400 -0.603 0.000 2.397 503 K HA 0.147 4.466 4.320 -0.001 0.000 0.253 503 K C -1.794 174.438 176.600 -0.614 0.000 0.932 503 K CA -1.032 55.048 56.287 -0.345 0.000 0.795 503 K CB 1.846 34.360 32.500 0.023 0.000 1.159 503 K HN 0.638 nan 8.250 nan 0.000 0.424 504 Y N 3.603 123.688 120.300 -0.359 0.000 2.465 504 Y HA 0.008 4.557 4.550 -0.001 0.000 0.331 504 Y C -0.407 175.473 175.900 -0.034 0.000 1.102 504 Y CA 0.385 58.418 58.100 -0.112 0.000 1.358 504 Y CB 0.271 38.777 38.460 0.077 0.000 1.213 504 Y HN 0.481 nan 8.280 nan 0.000 0.525 505 H N 8.876 127.455 119.070 -0.819 0.000 2.505 505 H HA 0.286 4.842 4.556 -0.001 0.000 0.338 505 H C -2.125 172.676 175.328 -0.877 0.000 1.057 505 H CA -2.483 53.160 56.048 -0.675 0.000 1.202 505 H CB 2.485 31.970 29.762 -0.461 0.000 1.466 505 H HN 0.501 nan 8.280 nan 0.000 0.499 506 P HA -0.008 nan 4.420 nan 0.000 0.236 506 P C 0.886 178.197 177.300 0.018 0.000 1.177 506 P CA 0.742 63.727 63.100 -0.191 0.000 0.773 506 P CB 0.946 32.635 31.700 -0.019 0.000 0.878 507 K N -0.698 119.808 120.400 0.177 0.000 2.344 507 K HA 0.125 4.445 4.320 -0.001 0.000 0.200 507 K C 0.771 177.421 176.600 0.082 0.000 1.132 507 K CA -0.059 56.322 56.287 0.156 0.000 0.935 507 K CB 0.718 33.321 32.500 0.172 0.000 1.089 507 K HN -0.178 nan 8.250 nan 0.000 0.496 508 R N 2.440 122.924 120.500 -0.026 0.000 2.233 508 R HA 0.085 4.425 4.340 -0.001 0.000 0.334 508 R C -0.507 175.812 176.300 0.031 0.000 1.037 508 R CA -0.131 55.896 56.100 -0.121 0.000 0.920 508 R CB 1.335 31.431 30.300 -0.341 0.000 1.137 508 R HN 0.232 nan 8.270 nan 0.000 0.492 509 D N 1.675 122.156 120.400 0.134 0.000 2.182 509 D HA -0.118 4.522 4.640 -0.001 0.000 0.201 509 D C 1.068 177.623 176.300 0.426 0.000 0.986 509 D CA 1.349 55.527 54.000 0.298 0.000 0.847 509 D CB 0.395 41.395 40.800 0.333 0.000 0.942 509 D HN 0.409 nan 8.370 nan 0.000 0.467 510 L N 0.243 121.596 121.223 0.215 0.000 2.928 510 L HA 0.165 4.504 4.340 -0.001 0.000 0.246 510 L C -0.060 176.781 176.870 -0.049 0.000 1.239 510 L CA -0.753 54.108 54.840 0.036 0.000 1.035 510 L CB -0.364 41.577 42.059 -0.196 0.000 1.360 510 L HN -0.044 nan 8.230 nan 0.000 0.529 511 Y N 2.234 122.539 120.300 0.008 0.000 2.805 511 Y HA -0.137 4.412 4.550 -0.001 0.000 0.331 511 Y C 1.104 177.001 175.900 -0.005 0.000 1.241 511 Y CA 0.244 58.291 58.100 -0.087 0.000 1.546 511 Y CB 0.096 38.475 38.460 -0.135 0.000 1.248 511 Y HN 0.311 nan 8.280 nan 0.000 0.559 512 N N 4.011 122.298 118.700 -0.688 0.000 2.725 512 N HA -0.321 4.419 4.740 -0.001 0.000 0.249 512 N C 1.083 176.241 175.510 -0.587 0.000 1.103 512 N CA 1.179 53.874 53.050 -0.591 0.000 0.707 512 N CB -1.463 36.633 38.487 -0.652 0.000 1.043 512 N HN 0.886 nan 8.380 nan 0.000 0.553 513 I N 0.695 120.686 120.570 -0.965 0.000 2.399 513 I HA -0.285 3.884 4.170 -0.001 0.000 0.254 513 I C 2.135 177.870 176.117 -0.636 0.000 1.146 513 I CA 1.684 62.010 61.300 -1.624 0.000 1.412 513 I CB 0.121 37.293 38.000 -1.380 0.000 1.076 513 I HN 0.276 nan 8.210 nan 0.000 0.432 514 E N 0.724 120.756 120.200 -0.281 0.000 2.401 514 E HA -0.228 4.122 4.350 -0.001 0.000 0.199 514 E C 1.122 177.675 176.600 -0.078 0.000 1.023 514 E CA 0.866 57.158 56.400 -0.181 0.000 0.859 514 E CB -0.296 29.181 29.700 -0.371 0.000 0.780 514 E HN 0.481 nan 8.360 nan 0.000 0.523 515 K N -0.026 120.405 120.400 0.051 0.000 2.358 515 K HA 0.106 4.426 4.320 -0.001 0.000 0.197 515 K C 0.081 177.138 176.600 0.762 0.000 1.025 515 K CA -0.082 56.434 56.287 0.380 0.000 1.104 515 K CB 0.123 32.806 32.500 0.305 0.000 0.855 515 K HN 0.087 nan 8.250 nan 0.000 0.531 516 W N 2.324 123.858 121.300 0.390 0.000 2.251 516 W HA 0.240 4.900 4.660 0.001 0.000 0.329 516 W C 0.629 177.432 176.519 0.474 0.000 1.234 516 W CA -1.132 56.417 57.345 0.339 0.000 1.228 516 W CB 0.058 29.643 29.460 0.207 0.000 1.135 516 W HN -0.001 nan 8.180 nan 0.000 0.576 517 W N 1.353 122.841 121.300 0.314 0.000 3.118 517 W HA 0.660 5.319 4.660 -0.001 0.000 0.328 517 W C -2.169 174.406 176.519 0.094 0.000 1.239 517 W CA -1.827 55.602 57.345 0.141 0.000 1.176 517 W CB 0.324 29.677 29.460 -0.177 0.000 1.433 517 W HN 0.101 nan 8.180 nan 0.000 0.562 518 L N 3.011 124.397 121.223 0.273 0.000 2.265 518 L HA 0.556 4.896 4.340 -0.001 0.000 0.289 518 L C 0.790 177.770 176.870 0.183 0.000 1.033 518 L CA -0.735 54.166 54.840 0.102 0.000 0.814 518 L CB 1.174 43.305 42.059 0.119 0.000 1.203 518 L HN 0.545 nan 8.230 nan 0.000 0.423 519 A N 4.970 127.783 122.820 -0.012 0.000 2.488 519 A HA 0.470 4.789 4.320 -0.001 0.000 0.249 519 A C -0.045 177.606 177.584 0.113 0.000 1.083 519 A CA -0.042 52.073 52.037 0.129 0.000 0.768 519 A CB 0.148 19.112 19.000 -0.060 0.000 1.017 519 A HN 0.809 nan 8.150 nan 0.000 0.496 520 K N 0.000 120.489 120.400 0.149 0.000 2.780 520 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 520 K CA 0.000 56.342 56.287 0.091 0.000 0.838 520 K CB 0.000 32.553 32.500 0.089 0.000 1.064 520 K HN 0.000 nan 8.250 nan 0.000 0.543