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 2h3h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTIGVIGKS VHPYWSQVEQ GVKAAGKALG VDTKFFVPQK EDINAQLQML DATA SEQUENCE ESFIAEGVNG IAIAPSDPTA VIPTIKKALE MGIPVVTLDT DSPDSGRYVY DATA SEQUENCE IGTDNYQAGY TAGLIMKELL GGKGKVVIGT GSLTAMNSLQ RIQGFKDAIK DATA SEQUENCE DSEIEIVDIL NDEEDGARAV SLAEAALNAH PDLDAFFGVY AYNGPAQALV DATA SEQUENCE VKNAGKVGKV KIVCFDTTPD ILQYVKEGVI QATMGQRPYM MGYLSVTVLY DATA SEQUENCE LMNKIGVQNT LMMLPKVKVD GKVDYVIDTG VDVVTPENLD EYLKKMEELG DATA SEQUENCE IPIKF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 L N 1.217 122.456 121.223 0.027 0.000 2.399 2 L HA 0.639 4.979 4.340 0.000 0.000 0.266 2 L C -0.226 176.649 176.870 0.008 0.000 1.114 2 L CA -0.286 54.565 54.840 0.017 0.000 0.804 2 L CB 1.677 43.758 42.059 0.037 0.000 1.146 2 L HN 0.630 nan 8.230 nan 0.000 0.451 3 T N 2.777 117.321 114.554 -0.018 0.000 2.881 3 T HA 0.628 4.978 4.350 0.000 0.000 0.290 3 T C -0.458 174.190 174.700 -0.087 0.000 1.000 3 T CA -0.330 61.741 62.100 -0.049 0.000 0.978 3 T CB 1.439 70.272 68.868 -0.058 0.000 0.997 3 T HN 0.254 nan 8.240 nan 0.000 0.443 4 I N 2.107 122.613 120.570 -0.107 0.000 2.436 4 I HA 0.574 4.744 4.170 0.000 0.000 0.289 4 I C 0.637 176.612 176.117 -0.236 0.000 1.010 4 I CA -0.823 60.400 61.300 -0.129 0.000 1.098 4 I CB 1.948 39.920 38.000 -0.047 0.000 1.266 4 I HN 0.740 nan 8.210 nan 0.000 0.434 5 G N 5.271 113.824 108.800 -0.412 0.000 2.371 5 G HA2 0.647 4.607 3.960 0.000 0.000 0.326 5 G HA3 0.647 4.607 3.960 0.000 0.000 0.326 5 G C -0.961 173.826 174.900 -0.188 0.000 1.127 5 G CA -0.356 44.322 45.100 -0.704 0.000 0.885 5 G HN 0.339 nan 8.290 nan 0.000 0.477 6 V N 2.699 122.630 119.914 0.028 0.000 2.577 6 V HA 0.456 4.576 4.120 0.000 0.000 0.303 6 V C -0.414 175.716 176.094 0.060 0.000 1.042 6 V CA -0.562 61.819 62.300 0.136 0.000 0.872 6 V CB 1.726 33.714 31.823 0.274 0.000 0.998 6 V HN 0.664 nan 8.190 nan 0.000 0.423 7 I N 3.793 124.389 120.570 0.044 0.000 2.410 7 I HA 0.642 4.812 4.170 0.000 0.000 0.286 7 I C 0.831 176.773 176.117 -0.292 0.000 1.009 7 I CA -0.074 61.179 61.300 -0.079 0.000 1.111 7 I CB 1.779 39.825 38.000 0.076 0.000 1.262 7 I HN 0.751 nan 8.210 nan 0.000 0.443 8 G N 4.258 112.626 108.800 -0.720 0.000 2.583 8 G HA2 0.429 4.389 3.960 0.000 0.000 0.280 8 G HA3 0.429 4.389 3.960 0.000 0.000 0.280 8 G C 0.285 174.511 174.900 -1.124 0.000 1.376 8 G CA -0.320 43.909 45.100 -1.453 0.000 1.043 8 G HN 0.591 nan 8.290 nan 0.000 0.538 9 K N -1.272 118.285 120.400 -1.404 0.000 2.399 9 K HA 0.261 4.581 4.320 0.000 0.000 0.196 9 K C 0.591 177.000 176.600 -0.319 0.000 1.117 9 K CA 0.568 56.549 56.287 -0.510 0.000 0.965 9 K CB 0.799 33.249 32.500 -0.084 0.000 0.983 9 K HN 0.523 nan 8.250 nan 0.000 0.531 10 S N -1.237 114.219 115.700 -0.407 0.000 2.643 10 S HA 0.147 4.617 4.470 0.000 0.000 0.270 10 S C 0.432 175.079 174.600 0.080 0.000 1.166 10 S CA -0.638 57.552 58.200 -0.016 0.000 0.815 10 S CB 1.222 64.597 63.200 0.293 0.000 1.139 10 S HN -0.083 nan 8.310 nan 0.000 0.472 11 V N -0.911 119.110 119.914 0.179 0.000 3.630 11 V HA 0.287 4.407 4.120 0.000 0.000 0.273 11 V C 0.872 177.134 176.094 0.279 0.000 1.248 11 V CA 0.769 63.187 62.300 0.196 0.000 1.170 11 V CB -2.272 29.626 31.823 0.124 0.000 0.899 11 V HN 0.951 nan 8.190 nan 0.000 0.457 12 H N 2.141 121.355 119.070 0.239 0.000 3.016 12 H HA 0.146 4.702 4.556 0.000 0.000 0.345 12 H C -1.378 174.021 175.328 0.118 0.000 1.066 12 H CA -0.452 55.596 56.048 -0.000 0.000 1.390 12 H CB 0.978 30.494 29.762 -0.409 0.000 1.344 12 H HN 0.070 nan 8.280 nan 0.000 0.605 13 P HA -0.245 nan 4.420 nan 0.000 0.218 13 P C 0.934 178.253 177.300 0.032 0.000 1.146 13 P CA 1.452 64.462 63.100 -0.150 0.000 0.820 13 P CB -0.201 31.325 31.700 -0.290 0.000 0.778 14 Y N -1.257 119.085 120.300 0.071 0.000 2.139 14 Y HA -0.237 4.313 4.550 0.000 0.000 0.282 14 Y C 1.846 177.625 175.900 -0.202 0.000 1.179 14 Y CA 1.705 59.762 58.100 -0.072 0.000 1.161 14 Y CB -0.931 37.420 38.460 -0.182 0.000 0.970 14 Y HN -0.041 nan 8.280 nan 0.000 0.511 15 W N -0.600 120.824 121.300 0.207 0.000 2.584 15 W HA -0.028 4.632 4.660 0.000 0.000 0.264 15 W C 2.557 179.091 176.519 0.026 0.000 1.264 15 W CA 0.962 58.416 57.345 0.182 0.000 1.306 15 W CB -0.209 29.450 29.460 0.331 0.000 1.110 15 W HN -0.083 nan 8.180 nan 0.000 0.606 16 S N -0.018 115.767 115.700 0.142 0.000 2.406 16 S HA -0.181 4.290 4.470 0.000 0.000 0.228 16 S C 1.635 176.174 174.600 -0.103 0.000 1.020 16 S CA 1.030 59.216 58.200 -0.023 0.000 0.965 16 S CB -0.278 62.922 63.200 0.000 0.000 0.798 16 S HN 0.383 nan 8.310 nan 0.000 0.488 17 Q N 0.555 120.283 119.800 -0.120 0.000 2.050 17 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 17 Q C 2.288 178.197 176.000 -0.151 0.000 0.980 17 Q CA 1.419 57.143 55.803 -0.132 0.000 0.840 17 Q CB -0.403 28.207 28.738 -0.213 0.000 0.898 17 Q HN 0.362 nan 8.270 nan 0.000 0.424 18 V N 1.282 121.047 119.914 -0.249 0.000 2.287 18 V HA -0.301 3.819 4.120 0.000 0.000 0.248 18 V C 2.227 178.198 176.094 -0.206 0.000 1.053 18 V CA 2.223 64.426 62.300 -0.161 0.000 1.027 18 V CB -0.674 31.170 31.823 0.035 0.000 0.646 18 V HN 0.451 nan 8.190 nan 0.000 0.447 19 E N -0.336 119.584 120.200 -0.467 0.000 2.130 19 E HA -0.305 4.045 4.350 0.000 0.000 0.196 19 E C 2.275 178.647 176.600 -0.380 0.000 0.998 19 E CA 1.693 57.587 56.400 -0.844 0.000 0.806 19 E CB -0.115 28.876 29.700 -1.181 0.000 0.738 19 E HN 0.673 nan 8.360 nan 0.000 0.459 20 Q N -0.507 119.170 119.800 -0.204 0.000 2.050 20 Q HA -0.137 4.204 4.340 0.000 0.000 0.202 20 Q C 2.251 178.213 176.000 -0.063 0.000 0.980 20 Q CA 1.373 57.151 55.803 -0.042 0.000 0.840 20 Q CB -0.297 28.509 28.738 0.112 0.000 0.898 20 Q HN 0.453 nan 8.270 nan 0.000 0.424 21 G N 0.069 108.716 108.800 -0.255 0.000 2.440 21 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 21 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 21 G C 1.492 176.152 174.900 -0.402 0.000 1.154 21 G CA 0.982 45.667 45.100 -0.693 0.000 0.767 21 G HN 0.229 nan 8.290 nan 0.000 0.552 22 V N 0.891 120.644 119.914 -0.269 0.000 2.287 22 V HA -0.177 3.943 4.120 0.000 0.000 0.248 22 V C 2.897 178.860 176.094 -0.219 0.000 1.053 22 V CA 2.113 64.293 62.300 -0.201 0.000 1.027 22 V CB -0.294 31.486 31.823 -0.071 0.000 0.646 22 V HN 0.239 nan 8.190 nan 0.000 0.447 23 K N 0.131 120.423 120.400 -0.180 0.000 2.103 23 K HA 0.030 4.350 4.320 0.000 0.000 0.204 23 K C 2.298 178.814 176.600 -0.140 0.000 1.052 23 K CA 1.428 57.636 56.287 -0.131 0.000 0.945 23 K CB -0.780 31.667 32.500 -0.088 0.000 0.722 23 K HN 0.465 nan 8.250 nan 0.000 0.443 24 A N 1.718 124.464 122.820 -0.124 0.000 1.877 24 A HA -0.115 4.205 4.320 0.000 0.000 0.216 24 A C 2.444 179.855 177.584 -0.287 0.000 1.186 24 A CA 2.194 54.200 52.037 -0.052 0.000 0.620 24 A CB -0.658 18.474 19.000 0.219 0.000 0.822 24 A HN 0.295 nan 8.150 nan 0.000 0.443 25 A N -0.554 121.818 122.820 -0.747 0.000 1.902 25 A HA 0.121 4.442 4.320 0.000 0.000 0.217 25 A C 2.420 179.706 177.584 -0.497 0.000 1.181 25 A CA 1.943 53.359 52.037 -1.035 0.000 0.623 25 A CB -1.393 16.881 19.000 -1.211 0.000 0.818 25 A HN 0.753 nan 8.150 nan 0.000 0.443 26 G N -0.406 108.191 108.800 -0.338 0.000 2.422 26 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 26 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 26 G C 1.644 176.438 174.900 -0.176 0.000 1.146 26 G CA 1.254 46.221 45.100 -0.220 0.000 0.769 26 G HN 0.596 nan 8.290 nan 0.000 0.547 27 K N 0.473 120.785 120.400 -0.147 0.000 2.025 27 K HA 0.092 4.412 4.320 0.000 0.000 0.207 27 K C 2.800 179.339 176.600 -0.101 0.000 1.049 27 K CA 1.227 57.457 56.287 -0.095 0.000 0.933 27 K CB -0.306 32.160 32.500 -0.057 0.000 0.714 27 K HN 0.191 nan 8.250 nan 0.000 0.438 28 A N 0.956 123.703 122.820 -0.122 0.000 1.902 28 A HA -0.085 4.235 4.320 0.000 0.000 0.217 28 A C 1.962 179.447 177.584 -0.165 0.000 1.181 28 A CA 1.272 53.251 52.037 -0.097 0.000 0.623 28 A CB -0.427 18.552 19.000 -0.035 0.000 0.818 28 A HN 0.338 nan 8.150 nan 0.000 0.443 29 L N -1.207 119.839 121.223 -0.294 0.000 2.567 29 L HA 0.238 4.578 4.340 0.000 0.000 0.225 29 L C 1.352 178.019 176.870 -0.339 0.000 1.119 29 L CA 0.383 54.928 54.840 -0.491 0.000 0.871 29 L CB -0.210 41.266 42.059 -0.972 0.000 1.036 29 L HN 0.553 nan 8.230 nan 0.000 0.459 30 G N 1.453 110.142 108.800 -0.185 0.000 2.324 30 G HA2 -0.208 3.753 3.960 0.000 0.000 0.292 30 G HA3 -0.208 3.753 3.960 0.000 0.000 0.292 30 G C -0.472 174.407 174.900 -0.034 0.000 1.079 30 G CA 0.429 45.482 45.100 -0.078 0.000 1.026 30 G HN 0.169 nan 8.290 nan 0.000 0.506 31 V N -0.090 119.786 119.914 -0.064 0.000 2.841 31 V HA 0.637 4.757 4.120 0.000 0.000 0.310 31 V C -0.722 175.355 176.094 -0.028 0.000 1.090 31 V CA -1.141 61.157 62.300 -0.003 0.000 0.930 31 V CB 1.987 33.844 31.823 0.056 0.000 1.014 31 V HN 0.278 nan 8.190 nan 0.000 0.425 32 D N 3.341 123.734 120.400 -0.011 0.000 2.345 32 D HA 0.473 5.113 4.640 0.000 0.000 0.247 32 D C 0.048 176.328 176.300 -0.032 0.000 1.108 32 D CA 0.410 54.399 54.000 -0.019 0.000 0.894 32 D CB 1.656 42.449 40.800 -0.010 0.000 1.203 32 D HN 0.859 nan 8.370 nan 0.000 0.430 33 T N -1.284 113.255 114.554 -0.026 0.000 2.848 33 T HA 0.545 4.895 4.350 0.000 0.000 0.285 33 T C -0.340 174.369 174.700 0.016 0.000 0.995 33 T CA -1.103 60.983 62.100 -0.023 0.000 0.970 33 T CB 1.535 70.395 68.868 -0.013 0.000 0.976 33 T HN 0.101 nan 8.240 nan 0.000 0.441 34 K N 2.544 122.935 120.400 -0.016 0.000 2.339 34 K HA 0.466 4.786 4.320 0.000 0.000 0.264 34 K C -1.355 175.369 176.600 0.206 0.000 0.986 34 K CA -0.645 55.690 56.287 0.081 0.000 0.866 34 K CB 1.485 33.995 32.500 0.017 0.000 1.103 34 K HN 0.642 nan 8.250 nan 0.000 0.441 35 F N 4.032 124.069 119.950 0.146 0.000 2.421 35 F HA 0.518 5.046 4.527 0.000 0.000 0.337 35 F C -1.004 174.965 175.800 0.283 0.000 1.105 35 F CA -0.940 57.169 58.000 0.182 0.000 1.049 35 F CB 0.712 39.776 39.000 0.107 0.000 1.139 35 F HN 0.473 nan 8.300 nan 0.000 0.479 36 F N 6.248 125.884 119.950 -0.522 0.000 2.578 36 F HA 0.759 5.286 4.527 0.000 0.000 0.311 36 F C -2.139 173.283 175.800 -0.630 0.000 1.094 36 F CA -0.801 56.969 58.000 -0.382 0.000 0.923 36 F CB 1.676 40.567 39.000 -0.182 0.000 1.230 36 F HN 0.280 nan 8.300 nan 0.000 0.450 37 V N 6.909 125.862 119.914 -1.601 0.000 2.777 37 V HA 0.498 4.618 4.120 0.000 0.000 0.306 37 V C -2.250 173.075 176.094 -1.281 0.000 1.112 37 V CA -1.518 60.023 62.300 -1.266 0.000 0.917 37 V CB 2.722 34.169 31.823 -0.627 0.000 1.018 37 V HN 0.735 nan 8.190 nan 0.000 0.426 38 P HA 0.276 nan 4.420 nan 0.000 0.277 38 P C -0.080 177.099 177.300 -0.201 0.000 1.271 38 P CA -0.262 62.614 63.100 -0.374 0.000 0.795 38 P CB 0.929 32.550 31.700 -0.133 0.000 1.101 39 Q N -0.235 119.518 119.800 -0.077 0.000 2.123 39 Q HA -0.069 4.271 4.340 0.000 0.000 0.199 39 Q C 0.465 176.486 176.000 0.036 0.000 0.966 39 Q CA 1.789 57.587 55.803 -0.008 0.000 0.845 39 Q CB -0.386 28.357 28.738 0.008 0.000 0.907 39 Q HN 0.591 nan 8.270 nan 0.000 0.439 40 K N -1.079 119.330 120.400 0.015 0.000 2.373 40 K HA 0.319 4.640 4.320 0.000 0.000 0.274 40 K C -0.909 175.706 176.600 0.025 0.000 1.024 40 K CA -0.828 55.485 56.287 0.043 0.000 0.867 40 K CB 0.354 32.861 32.500 0.010 0.000 1.524 40 K HN -0.128 nan 8.250 nan 0.000 0.406 41 E N 0.697 120.926 120.200 0.049 0.000 2.585 41 E HA -0.056 4.295 4.350 0.000 0.000 0.252 41 E C -0.891 175.720 176.600 0.018 0.000 0.981 41 E CA 0.659 57.085 56.400 0.043 0.000 0.943 41 E CB 0.146 29.882 29.700 0.060 0.000 0.923 41 E HN 0.476 nan 8.360 nan 0.000 0.486 42 D N 5.411 125.818 120.400 0.010 0.000 2.527 42 D HA 0.111 4.751 4.640 0.000 0.000 0.242 42 D C 0.700 177.008 176.300 0.012 0.000 1.285 42 D CA -0.308 53.699 54.000 0.012 0.000 0.886 42 D CB 0.231 41.042 40.800 0.018 0.000 1.402 42 D HN 0.511 nan 8.370 nan 0.000 0.528 43 I N 1.122 121.697 120.570 0.008 0.000 2.286 43 I HA -0.208 3.962 4.170 0.000 0.000 0.248 43 I C 2.078 178.191 176.117 -0.007 0.000 1.115 43 I CA 0.642 61.944 61.300 0.004 0.000 1.392 43 I CB -0.021 37.982 38.000 0.004 0.000 1.065 43 I HN 0.242 nan 8.210 nan 0.000 0.418 44 N N 1.015 119.709 118.700 -0.010 0.000 2.331 44 N HA -0.059 4.681 4.740 0.000 0.000 0.180 44 N C 1.941 177.429 175.510 -0.036 0.000 1.019 44 N CA 1.359 54.395 53.050 -0.024 0.000 0.881 44 N CB -0.111 38.363 38.487 -0.021 0.000 0.972 44 N HN 0.361 nan 8.380 nan 0.000 0.435 45 A N 1.584 124.398 122.820 -0.011 0.000 1.873 45 A HA -0.157 4.163 4.320 0.000 0.000 0.215 45 A C 2.178 179.738 177.584 -0.040 0.000 1.186 45 A CA 1.080 53.115 52.037 -0.003 0.000 0.616 45 A CB -0.566 18.498 19.000 0.107 0.000 0.823 45 A HN 0.268 nan 8.150 nan 0.000 0.442 46 Q N -0.857 118.955 119.800 0.020 0.000 2.045 46 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 46 Q C 2.018 177.961 176.000 -0.096 0.000 0.991 46 Q CA 1.574 57.372 55.803 -0.008 0.000 0.851 46 Q CB -0.432 28.308 28.738 0.003 0.000 0.911 46 Q HN 0.495 nan 8.270 nan 0.000 0.418 47 L N 0.963 122.141 121.223 -0.076 0.000 2.043 47 L HA -0.240 4.100 4.340 0.000 0.000 0.212 47 L C 2.319 179.105 176.870 -0.140 0.000 1.075 47 L CA 1.787 56.575 54.840 -0.087 0.000 0.752 47 L CB -0.891 41.133 42.059 -0.058 0.000 0.891 47 L HN 0.249 nan 8.230 nan 0.000 0.432 48 Q N -1.996 117.702 119.800 -0.171 0.000 2.050 48 Q HA -0.247 4.094 4.340 0.000 0.000 0.202 48 Q C 2.244 178.030 176.000 -0.356 0.000 0.980 48 Q CA 1.697 57.367 55.803 -0.221 0.000 0.840 48 Q CB -0.244 28.371 28.738 -0.204 0.000 0.898 48 Q HN 0.331 nan 8.270 nan 0.000 0.424 49 M N 0.393 119.677 119.600 -0.527 0.000 2.132 49 M HA -0.125 4.355 4.480 0.000 0.000 0.263 49 M C 1.782 177.612 176.300 -0.785 0.000 1.065 49 M CA 1.190 55.977 55.300 -0.855 0.000 1.122 49 M CB -0.371 31.502 32.600 -1.212 0.000 1.365 49 M HN 0.203 nan 8.290 nan 0.000 0.411 50 L N 0.432 121.402 121.223 -0.421 0.000 2.012 50 L HA -0.206 4.134 4.340 0.000 0.000 0.210 50 L C 2.245 179.034 176.870 -0.136 0.000 1.073 50 L CA 1.968 56.697 54.840 -0.186 0.000 0.748 50 L CB -0.936 41.075 42.059 -0.080 0.000 0.891 50 L HN 0.335 nan 8.230 nan 0.000 0.431 51 E N -0.597 119.508 120.200 -0.159 0.000 2.085 51 E HA -0.173 4.177 4.350 0.000 0.000 0.194 51 E C 2.187 178.722 176.600 -0.109 0.000 0.994 51 E CA 1.508 57.844 56.400 -0.108 0.000 0.801 51 E CB -0.285 29.349 29.700 -0.109 0.000 0.743 51 E HN 0.558 nan 8.360 nan 0.000 0.453 52 S N 0.917 116.492 115.700 -0.208 0.000 2.356 52 S HA -0.125 4.345 4.470 0.000 0.000 0.223 52 S C 1.818 176.406 174.600 -0.021 0.000 1.032 52 S CA 0.984 59.078 58.200 -0.177 0.000 1.005 52 S CB -0.384 62.618 63.200 -0.329 0.000 0.867 52 S HN 0.148 nan 8.310 nan 0.000 0.449 53 F N 1.590 121.494 119.950 -0.077 0.000 2.134 53 F HA 0.026 4.553 4.527 0.000 0.000 0.299 53 F C 2.110 177.891 175.800 -0.033 0.000 1.097 53 F CA -0.166 57.804 58.000 -0.049 0.000 1.264 53 F CB -1.090 37.884 39.000 -0.043 0.000 1.001 53 F HN 0.151 nan 8.300 nan 0.000 0.479 54 I N -0.349 120.313 120.570 0.154 0.000 2.252 54 I HA -0.276 3.894 4.170 0.000 0.000 0.245 54 I C 2.575 178.722 176.117 0.050 0.000 1.102 54 I CA 1.178 62.525 61.300 0.078 0.000 1.385 54 I CB -0.712 37.313 38.000 0.041 0.000 1.064 54 I HN 0.057 nan 8.210 nan 0.000 0.414 55 A N 0.416 123.257 122.820 0.034 0.000 1.898 55 A HA -0.209 4.111 4.320 0.000 0.000 0.216 55 A C 2.179 179.781 177.584 0.032 0.000 1.181 55 A CA 1.541 53.589 52.037 0.018 0.000 0.620 55 A CB -0.563 18.434 19.000 -0.005 0.000 0.819 55 A HN 0.427 nan 8.150 nan 0.000 0.442 56 E N -1.306 118.930 120.200 0.059 0.000 2.338 56 E HA 0.117 4.467 4.350 0.000 0.000 0.197 56 E C 0.996 177.624 176.600 0.046 0.000 1.007 56 E CA 0.327 56.765 56.400 0.062 0.000 0.849 56 E CB -0.260 29.506 29.700 0.110 0.000 0.774 56 E HN 0.785 nan 8.360 nan 0.000 0.506 57 G N 1.705 110.533 108.800 0.046 0.000 2.289 57 G HA2 -0.263 3.697 3.960 0.000 0.000 0.280 57 G HA3 -0.263 3.697 3.960 0.000 0.000 0.280 57 G C 0.381 175.290 174.900 0.014 0.000 1.089 57 G CA 0.188 45.304 45.100 0.027 0.000 0.939 57 G HN 0.307 nan 8.290 nan 0.000 0.499 58 V N -2.377 117.544 119.914 0.012 0.000 3.096 58 V HA 0.449 4.570 4.120 0.000 0.000 0.306 58 V C 1.182 177.257 176.094 -0.031 0.000 1.088 58 V CA 0.671 62.944 62.300 -0.044 0.000 1.129 58 V CB 0.938 32.673 31.823 -0.146 0.000 1.014 58 V HN 0.264 nan 8.190 nan 0.000 0.486 59 N N 1.512 120.185 118.700 -0.044 0.000 2.353 59 N HA 0.463 5.203 4.740 0.000 0.000 0.185 59 N C 0.341 175.842 175.510 -0.015 0.000 1.098 59 N CA 0.715 53.751 53.050 -0.024 0.000 0.872 59 N CB 0.663 39.135 38.487 -0.025 0.000 0.970 59 N HN 1.164 nan 8.380 nan 0.000 0.467 60 G N -0.002 108.780 108.800 -0.030 0.000 2.655 60 G HA2 0.524 4.484 3.960 0.000 0.000 0.296 60 G HA3 0.524 4.484 3.960 0.000 0.000 0.296 60 G C -1.837 173.044 174.900 -0.031 0.000 1.485 60 G CA -0.665 44.433 45.100 -0.004 0.000 0.869 60 G HN -0.004 nan 8.290 nan 0.000 0.540 61 I N 1.174 121.755 120.570 0.019 0.000 2.466 61 I HA 0.614 4.784 4.170 0.000 0.000 0.289 61 I C 0.347 176.509 176.117 0.074 0.000 1.026 61 I CA -0.898 60.424 61.300 0.037 0.000 1.078 61 I CB 2.228 40.283 38.000 0.092 0.000 1.249 61 I HN 0.697 nan 8.210 nan 0.000 0.429 62 A N 7.645 130.516 122.820 0.085 0.000 2.276 62 A HA 0.837 5.158 4.320 0.000 0.000 0.316 62 A C -0.865 176.803 177.584 0.140 0.000 1.229 62 A CA -0.440 51.669 52.037 0.120 0.000 0.851 62 A CB 0.955 20.032 19.000 0.127 0.000 1.165 62 A HN 0.755 nan 8.150 nan 0.000 0.513 63 I N 1.696 122.352 120.570 0.144 0.000 2.686 63 I HA 0.681 4.851 4.170 0.000 0.000 0.295 63 I C -0.178 176.039 176.117 0.166 0.000 1.114 63 I CA -0.806 60.572 61.300 0.131 0.000 1.038 63 I CB 2.043 40.103 38.000 0.100 0.000 1.238 63 I HN 0.646 nan 8.210 nan 0.000 0.420 64 A N 8.885 131.801 122.820 0.159 0.000 2.582 64 A HA 0.612 4.932 4.320 0.000 0.000 0.336 64 A C -2.641 175.016 177.584 0.122 0.000 1.445 64 A CA -1.589 50.580 52.037 0.221 0.000 0.997 64 A CB -0.320 18.920 19.000 0.400 0.000 1.148 64 A HN 0.421 nan 8.150 nan 0.000 0.514 65 P HA 0.118 nan 4.420 nan 0.000 0.276 65 P C 0.743 178.089 177.300 0.077 0.000 1.243 65 P CA 0.238 63.381 63.100 0.071 0.000 0.768 65 P CB 1.469 33.206 31.700 0.062 0.000 0.856 66 S N 1.314 117.048 115.700 0.057 0.000 2.399 66 S HA -0.090 4.380 4.470 0.000 0.000 0.231 66 S C 0.797 175.431 174.600 0.058 0.000 1.022 66 S CA 1.191 59.433 58.200 0.070 0.000 0.983 66 S CB -0.270 62.961 63.200 0.051 0.000 0.803 66 S HN 0.604 nan 8.310 nan 0.000 0.480 67 D N -0.126 120.298 120.400 0.039 0.000 2.549 67 D HA 0.218 4.859 4.640 0.000 0.000 0.251 67 D C -2.103 174.213 176.300 0.026 0.000 1.153 67 D CA -2.084 51.933 54.000 0.029 0.000 0.861 67 D CB 2.084 42.894 40.800 0.017 0.000 1.207 67 D HN -0.031 nan 8.370 nan 0.000 0.543 68 P HA -0.087 nan 4.420 nan 0.000 0.217 68 P C 1.186 178.494 177.300 0.012 0.000 1.150 68 P CA 0.967 64.079 63.100 0.020 0.000 0.832 68 P CB 0.406 32.114 31.700 0.013 0.000 0.787 69 T N -0.018 114.541 114.554 0.008 0.000 2.896 69 T HA 0.063 4.414 4.350 0.000 0.000 0.263 69 T C 2.090 176.791 174.700 0.002 0.000 1.050 69 T CA 1.256 63.358 62.100 0.004 0.000 1.140 69 T CB -0.687 68.182 68.868 0.003 0.000 0.877 69 T HN 0.061 nan 8.240 nan 0.000 0.457 70 A N 1.664 124.486 122.820 0.003 0.000 1.969 70 A HA -0.018 4.302 4.320 0.000 0.000 0.218 70 A C 2.531 180.114 177.584 -0.002 0.000 1.169 70 A CA 1.528 53.565 52.037 -0.000 0.000 0.635 70 A CB -0.834 18.166 19.000 0.000 0.000 0.810 70 A HN 0.496 nan 8.150 nan 0.000 0.445 71 V N -2.511 117.404 119.914 0.002 0.000 3.129 71 V HA -0.038 4.082 4.120 0.000 0.000 0.259 71 V C 2.029 178.122 176.094 -0.002 0.000 1.116 71 V CA 1.026 63.327 62.300 0.001 0.000 1.127 71 V CB -0.921 30.909 31.823 0.012 0.000 0.742 71 V HN 0.458 nan 8.190 nan 0.000 0.474 72 I N 0.964 121.533 120.570 -0.002 0.000 2.087 72 I HA -0.168 4.002 4.170 0.000 0.000 0.240 72 I C 0.219 176.330 176.117 -0.010 0.000 1.054 72 I CA 2.296 63.592 61.300 -0.006 0.000 1.311 72 I CB -1.602 36.395 38.000 -0.005 0.000 1.024 72 I HN 0.352 nan 8.210 nan 0.000 0.402 73 P HA -0.146 nan 4.420 nan 0.000 0.216 73 P C 1.580 178.873 177.300 -0.013 0.000 1.153 73 P CA 1.742 64.835 63.100 -0.011 0.000 0.858 73 P CB -0.180 31.514 31.700 -0.011 0.000 0.789 74 T N -0.756 113.790 114.554 -0.013 0.000 2.812 74 T HA -0.039 4.311 4.350 0.000 0.000 0.264 74 T C 1.825 176.519 174.700 -0.009 0.000 1.042 74 T CA 0.900 62.992 62.100 -0.013 0.000 1.140 74 T CB -0.846 68.011 68.868 -0.018 0.000 0.870 74 T HN 0.067 nan 8.240 nan 0.000 0.445 75 I N 1.081 121.644 120.570 -0.010 0.000 2.226 75 I HA -0.190 3.980 4.170 0.000 0.000 0.245 75 I C 2.665 178.763 176.117 -0.032 0.000 1.100 75 I CA 1.280 62.570 61.300 -0.017 0.000 1.374 75 I CB -0.303 37.685 38.000 -0.019 0.000 1.057 75 I HN 0.194 nan 8.210 nan 0.000 0.413 76 K N 1.317 121.700 120.400 -0.029 0.000 2.103 76 K HA -0.258 4.062 4.320 0.000 0.000 0.207 76 K C 2.261 178.850 176.600 -0.019 0.000 1.048 76 K CA 1.541 57.810 56.287 -0.030 0.000 0.930 76 K CB -0.039 32.448 32.500 -0.020 0.000 0.716 76 K HN 0.147 nan 8.250 nan 0.000 0.444 77 K N 0.160 120.553 120.400 -0.013 0.000 2.025 77 K HA -0.117 4.203 4.320 0.000 0.000 0.207 77 K C 2.035 178.635 176.600 -0.001 0.000 1.049 77 K CA 1.124 57.408 56.287 -0.006 0.000 0.933 77 K CB -0.194 32.303 32.500 -0.006 0.000 0.714 77 K HN 0.211 nan 8.250 nan 0.000 0.438 78 A N 1.831 124.652 122.820 0.001 0.000 1.859 78 A HA -0.207 4.113 4.320 0.000 0.000 0.217 78 A C 2.229 179.818 177.584 0.009 0.000 1.198 78 A CA 1.768 53.812 52.037 0.012 0.000 0.629 78 A CB -0.908 18.104 19.000 0.019 0.000 0.830 78 A HN 0.336 nan 8.150 nan 0.000 0.446 79 L N -0.942 120.274 121.223 -0.013 0.000 2.042 79 L HA -0.239 4.101 4.340 0.000 0.000 0.210 79 L C 2.614 179.490 176.870 0.011 0.000 1.076 79 L CA 1.830 56.663 54.840 -0.013 0.000 0.749 79 L CB -0.640 41.374 42.059 -0.075 0.000 0.893 79 L HN 0.482 nan 8.230 nan 0.000 0.432 80 E N -0.237 119.965 120.200 0.003 0.000 2.160 80 E HA -0.226 4.124 4.350 0.000 0.000 0.195 80 E C 1.938 178.547 176.600 0.014 0.000 0.991 80 E CA 1.268 57.674 56.400 0.009 0.000 0.810 80 E CB -0.086 29.616 29.700 0.004 0.000 0.742 80 E HN 0.503 nan 8.360 nan 0.000 0.466 81 M N -0.891 118.718 119.600 0.015 0.000 2.563 81 M HA 0.149 4.629 4.480 0.000 0.000 0.231 81 M C 0.773 177.086 176.300 0.022 0.000 1.136 81 M CA 0.385 55.695 55.300 0.016 0.000 1.026 81 M CB 1.068 33.677 32.600 0.015 0.000 1.597 81 M HN 0.162 nan 8.290 nan 0.000 0.495 82 G N 1.797 110.616 108.800 0.031 0.000 2.171 82 G HA2 -0.223 3.737 3.960 0.000 0.000 0.238 82 G HA3 -0.223 3.737 3.960 0.000 0.000 0.238 82 G C -0.183 174.744 174.900 0.046 0.000 1.039 82 G CA -0.391 44.734 45.100 0.041 0.000 0.759 82 G HN 0.496 nan 8.290 nan 0.000 0.501 83 I N 2.099 122.698 120.570 0.050 0.000 2.354 83 I HA 0.294 4.464 4.170 0.000 0.000 0.286 83 I C -1.818 174.349 176.117 0.084 0.000 1.007 83 I CA -2.490 58.841 61.300 0.052 0.000 1.167 83 I CB 1.810 39.833 38.000 0.039 0.000 1.320 83 I HN -0.081 nan 8.210 nan 0.000 0.458 84 P HA 0.140 nan 4.420 nan 0.000 0.271 84 P C -0.751 176.637 177.300 0.148 0.000 1.216 84 P CA -0.058 63.192 63.100 0.250 0.000 0.776 84 P CB 1.421 33.268 31.700 0.245 0.000 0.881 85 V N 3.444 123.419 119.914 0.102 0.000 2.638 85 V HA 0.462 4.582 4.120 0.000 0.000 0.306 85 V C 0.511 176.656 176.094 0.084 0.000 1.052 85 V CA -0.757 61.573 62.300 0.049 0.000 0.885 85 V CB 2.062 33.869 31.823 -0.028 0.000 0.999 85 V HN 0.542 nan 8.190 nan 0.000 0.424 86 V N 1.147 121.132 119.914 0.118 0.000 3.126 86 V HA 0.982 5.103 4.120 0.000 0.000 0.314 86 V C -0.107 176.075 176.094 0.147 0.000 1.138 86 V CA -0.533 61.854 62.300 0.145 0.000 1.034 86 V CB 2.181 34.095 31.823 0.151 0.000 1.075 86 V HN 0.953 nan 8.190 nan 0.000 0.442 87 T N 1.013 115.682 114.554 0.192 0.000 2.912 87 T HA 0.834 5.184 4.350 0.000 0.000 0.288 87 T C -0.509 174.344 174.700 0.256 0.000 1.030 87 T CA -0.630 61.614 62.100 0.240 0.000 1.020 87 T CB 1.560 70.600 68.868 0.287 0.000 1.056 87 T HN 1.619 nan 8.240 nan 0.000 0.480 88 L N -0.241 121.146 121.223 0.273 0.000 2.376 88 L HA 0.825 5.165 4.340 0.000 0.000 0.258 88 L C 0.232 177.316 176.870 0.357 0.000 1.013 88 L CA -0.843 54.127 54.840 0.218 0.000 0.822 88 L CB 1.739 43.913 42.059 0.191 0.000 1.388 88 L HN 0.871 nan 8.230 nan 0.000 0.413 89 D N -0.357 120.223 120.400 0.300 0.000 3.322 89 D HA -0.256 4.384 4.640 0.000 0.000 0.190 89 D C 0.215 176.773 176.300 0.430 0.000 1.485 89 D CA 2.400 56.605 54.000 0.341 0.000 2.184 89 D CB -0.781 40.249 40.800 0.383 0.000 1.315 89 D HN 1.095 nan 8.370 nan 0.000 0.435 90 T N -0.757 114.068 114.554 0.452 0.000 2.894 90 T HA 0.490 4.841 4.350 0.000 0.000 0.309 90 T C -1.906 172.914 174.700 0.200 0.000 1.208 90 T CA -0.296 61.970 62.100 0.277 0.000 1.016 90 T CB 1.731 70.717 68.868 0.197 0.000 1.192 90 T HN 0.227 nan 8.240 nan 0.000 0.491 91 D N 0.461 120.820 120.400 -0.068 0.000 2.385 91 D HA 0.619 5.259 4.640 0.000 0.000 0.254 91 D C -0.949 175.345 176.300 -0.010 0.000 1.053 91 D CA -0.156 53.785 54.000 -0.098 0.000 0.992 91 D CB 1.920 42.465 40.800 -0.426 0.000 1.145 91 D HN 0.398 nan 8.370 nan 0.000 0.523 92 S N 0.875 116.584 115.700 0.016 0.000 2.312 92 S HA 0.338 4.808 4.470 0.000 0.000 0.173 92 S C -2.280 172.327 174.600 0.013 0.000 1.488 92 S CA -1.069 57.139 58.200 0.013 0.000 1.239 92 S CB 1.020 64.237 63.200 0.028 0.000 1.215 92 S HN 0.256 nan 8.310 nan 0.000 0.438 93 P HA 0.053 nan 4.420 nan 0.000 0.226 93 P C 0.200 177.509 177.300 0.015 0.000 1.153 93 P CA 0.891 63.998 63.100 0.011 0.000 0.777 93 P CB 0.098 31.793 31.700 -0.007 0.000 0.794 94 D N -0.938 119.466 120.400 0.006 0.000 2.340 94 D HA 0.015 4.655 4.640 0.000 0.000 0.217 94 D C 1.563 177.862 176.300 -0.002 0.000 1.081 94 D CA 0.420 54.422 54.000 0.004 0.000 0.842 94 D CB 0.019 40.820 40.800 0.001 0.000 0.934 94 D HN 0.257 nan 8.370 nan 0.000 0.511 95 S N -0.660 115.038 115.700 -0.004 0.000 2.496 95 S HA 0.191 4.661 4.470 0.000 0.000 0.224 95 S C 1.860 176.433 174.600 -0.044 0.000 0.996 95 S CA 0.622 58.812 58.200 -0.017 0.000 0.927 95 S CB 0.307 63.501 63.200 -0.010 0.000 0.774 95 S HN 0.271 nan 8.310 nan 0.000 0.524 96 G N 1.905 110.674 108.800 -0.050 0.000 2.194 96 G HA2 -0.303 3.657 3.960 0.000 0.000 0.236 96 G HA3 -0.303 3.657 3.960 0.000 0.000 0.236 96 G C 0.177 174.938 174.900 -0.232 0.000 0.987 96 G CA -0.130 44.907 45.100 -0.106 0.000 0.635 96 G HN 0.953 nan 8.290 nan 0.000 0.520 97 R N -0.301 120.106 120.500 -0.154 0.000 2.638 97 R HA 0.367 4.708 4.340 0.000 0.000 0.268 97 R C 0.846 177.106 176.300 -0.067 0.000 1.006 97 R CA 0.579 56.588 56.100 -0.152 0.000 1.088 97 R CB -0.002 30.299 30.300 0.002 0.000 0.950 97 R HN 0.335 nan 8.270 nan 0.000 0.419 98 Y N 1.410 121.761 120.300 0.084 0.000 2.314 98 Y HA 0.155 4.705 4.550 0.000 0.000 0.294 98 Y C 0.341 176.322 175.900 0.136 0.000 1.119 98 Y CA 0.282 58.428 58.100 0.077 0.000 1.179 98 Y CB 0.847 39.311 38.460 0.007 0.000 1.025 98 Y HN 0.253 nan 8.280 nan 0.000 0.541 99 V N -1.289 118.801 119.914 0.293 0.000 2.932 99 V HA 0.167 4.287 4.120 0.000 0.000 0.307 99 V C -1.593 174.663 176.094 0.269 0.000 1.147 99 V CA -1.495 60.970 62.300 0.275 0.000 0.951 99 V CB 1.894 33.834 31.823 0.196 0.000 1.031 99 V HN 0.025 nan 8.190 nan 0.000 0.426 100 Y N 4.537 124.930 120.300 0.156 0.000 2.328 100 Y HA 0.779 5.329 4.550 0.000 0.000 0.337 100 Y C -0.490 175.488 175.900 0.130 0.000 1.008 100 Y CA -0.604 57.575 58.100 0.132 0.000 1.129 100 Y CB 1.307 39.837 38.460 0.118 0.000 1.185 100 Y HN 0.589 nan 8.280 nan 0.000 0.476 101 I N 7.352 127.607 120.570 -0.526 0.000 2.420 101 I HA 0.669 4.839 4.170 0.000 0.000 0.282 101 I C 0.126 175.839 176.117 -0.674 0.000 1.019 101 I CA -0.271 60.754 61.300 -0.458 0.000 1.130 101 I CB 1.045 38.966 38.000 -0.131 0.000 1.262 101 I HN 0.877 nan 8.210 nan 0.000 0.454 102 G N 3.279 111.643 108.800 -0.727 0.000 2.340 102 G HA2 0.270 4.230 3.960 0.000 0.000 0.299 102 G HA3 0.270 4.230 3.960 0.000 0.000 0.299 102 G C -1.054 173.817 174.900 -0.047 0.000 1.291 102 G CA -0.594 44.283 45.100 -0.373 0.000 0.841 102 G HN 0.264 nan 8.290 nan 0.000 0.500 103 T N 0.877 115.537 114.554 0.177 0.000 2.898 103 T HA 0.346 4.696 4.350 0.000 0.000 0.301 103 T C -0.161 174.741 174.700 0.335 0.000 1.049 103 T CA 0.130 62.372 62.100 0.237 0.000 1.095 103 T CB 1.175 70.202 68.868 0.264 0.000 0.976 103 T HN 0.463 nan 8.240 nan 0.000 0.539 104 D N 1.785 122.351 120.400 0.276 0.000 2.435 104 D HA 0.071 4.711 4.640 0.000 0.000 0.230 104 D C 0.917 177.389 176.300 0.286 0.000 1.215 104 D CA -0.180 53.987 54.000 0.277 0.000 0.947 104 D CB -0.062 40.870 40.800 0.220 0.000 1.048 104 D HN 0.294 nan 8.370 nan 0.000 0.512 105 N N 2.540 121.410 118.700 0.283 0.000 2.142 105 N HA -0.219 4.521 4.740 0.000 0.000 0.186 105 N C 1.494 177.170 175.510 0.276 0.000 1.023 105 N CA 0.743 53.950 53.050 0.263 0.000 0.852 105 N CB -0.277 38.318 38.487 0.180 0.000 0.998 105 N HN 0.563 nan 8.380 nan 0.000 0.424 106 Y N 2.223 122.622 120.300 0.166 0.000 2.128 106 Y HA -0.191 4.360 4.550 0.000 0.000 0.284 106 Y C 2.418 178.446 175.900 0.214 0.000 1.154 106 Y CA 1.648 59.849 58.100 0.168 0.000 1.149 106 Y CB -0.070 38.451 38.460 0.102 0.000 0.976 106 Y HN 0.010 nan 8.280 nan 0.000 0.505 107 Q N -0.007 119.992 119.800 0.333 0.000 2.167 107 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 107 Q C 2.518 178.649 176.000 0.218 0.000 0.970 107 Q CA 1.201 57.154 55.803 0.250 0.000 0.855 107 Q CB -0.652 28.220 28.738 0.224 0.000 0.911 107 Q HN 0.636 nan 8.270 nan 0.000 0.438 108 A N 0.914 123.891 122.820 0.261 0.000 1.858 108 A HA -0.078 4.243 4.320 0.000 0.000 0.216 108 A C 2.374 180.169 177.584 0.353 0.000 1.190 108 A CA 1.783 53.992 52.037 0.287 0.000 0.617 108 A CB -1.197 18.070 19.000 0.446 0.000 0.827 108 A HN 0.433 nan 8.150 nan 0.000 0.443 109 G N -1.752 107.323 108.800 0.458 0.000 2.469 109 G HA2 -0.325 3.635 3.960 0.000 0.000 0.219 109 G HA3 -0.325 3.635 3.960 0.000 0.000 0.219 109 G C 1.584 176.593 174.900 0.181 0.000 1.150 109 G CA 1.392 46.747 45.100 0.425 0.000 0.763 109 G HN 0.579 nan 8.290 nan 0.000 0.561 110 Y N 1.634 121.865 120.300 -0.115 0.000 2.200 110 Y HA -0.112 4.438 4.550 0.000 0.000 0.290 110 Y C 3.193 179.044 175.900 -0.083 0.000 1.137 110 Y CA 2.124 60.117 58.100 -0.180 0.000 1.163 110 Y CB -0.262 38.064 38.460 -0.224 0.000 0.988 110 Y HN 0.203 nan 8.280 nan 0.000 0.518 111 T N 0.384 115.032 114.554 0.156 0.000 2.746 111 T HA -0.231 4.119 4.350 0.000 0.000 0.267 111 T C 2.096 176.791 174.700 -0.010 0.000 1.039 111 T CA 1.343 63.489 62.100 0.077 0.000 1.142 111 T CB -0.742 68.177 68.868 0.086 0.000 0.866 111 T HN 0.492 nan 8.240 nan 0.000 0.444 112 A N 1.458 124.304 122.820 0.044 0.000 1.883 112 A HA 0.057 4.377 4.320 0.000 0.000 0.217 112 A C 2.651 180.234 177.584 -0.001 0.000 1.186 112 A CA 1.969 54.068 52.037 0.103 0.000 0.624 112 A CB -1.428 17.789 19.000 0.362 0.000 0.822 112 A HN 0.517 nan 8.150 nan 0.000 0.444 113 G N -0.253 108.406 108.800 -0.236 0.000 2.418 113 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 113 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 113 G C 1.547 176.129 174.900 -0.530 0.000 1.158 113 G CA 1.056 45.691 45.100 -0.775 0.000 0.771 113 G HN 0.444 nan 8.290 nan 0.000 0.545 114 L N -0.057 120.921 121.223 -0.409 0.000 2.083 114 L HA -0.007 4.333 4.340 0.000 0.000 0.209 114 L C 2.846 179.617 176.870 -0.165 0.000 1.083 114 L CA 0.606 55.277 54.840 -0.282 0.000 0.752 114 L CB -0.370 41.574 42.059 -0.191 0.000 0.899 114 L HN 0.206 nan 8.230 nan 0.000 0.433 115 I N -0.858 119.644 120.570 -0.114 0.000 2.142 115 I HA -0.337 3.834 4.170 0.000 0.000 0.240 115 I C 2.636 178.721 176.117 -0.054 0.000 1.078 115 I CA 1.197 62.463 61.300 -0.057 0.000 1.343 115 I CB -0.195 37.793 38.000 -0.020 0.000 1.046 115 I HN 0.266 nan 8.210 nan 0.000 0.405 116 M N 1.156 120.724 119.600 -0.055 0.000 2.073 116 M HA -0.286 4.194 4.480 0.000 0.000 0.258 116 M C 2.185 178.432 176.300 -0.089 0.000 1.070 116 M CA 1.961 57.240 55.300 -0.035 0.000 1.103 116 M CB -0.473 32.121 32.600 -0.010 0.000 1.321 116 M HN -0.048 nan 8.290 nan 0.000 0.405 117 K N -0.748 119.552 120.400 -0.166 0.000 2.074 117 K HA -0.267 4.053 4.320 0.000 0.000 0.209 117 K C 1.992 178.536 176.600 -0.094 0.000 1.048 117 K CA 1.992 58.188 56.287 -0.152 0.000 0.926 117 K CB -0.227 32.154 32.500 -0.199 0.000 0.713 117 K HN 0.442 nan 8.250 nan 0.000 0.444 118 E N 0.558 120.710 120.200 -0.079 0.000 2.031 118 E HA -0.180 4.170 4.350 0.000 0.000 0.193 118 E C 1.764 178.344 176.600 -0.034 0.000 0.994 118 E CA 1.214 57.584 56.400 -0.049 0.000 0.800 118 E CB -0.253 29.422 29.700 -0.041 0.000 0.752 118 E HN 0.136 nan 8.360 nan 0.000 0.447 119 L N 0.151 121.358 121.223 -0.027 0.000 2.079 119 L HA -0.080 4.260 4.340 0.000 0.000 0.210 119 L C 1.999 178.862 176.870 -0.011 0.000 1.081 119 L CA 1.472 56.306 54.840 -0.010 0.000 0.752 119 L CB -0.425 41.638 42.059 0.007 0.000 0.896 119 L HN 0.284 nan 8.230 nan 0.000 0.433 120 L N -1.351 119.858 121.223 -0.023 0.000 2.628 120 L HA 0.254 4.594 4.340 0.000 0.000 0.229 120 L C 1.442 178.295 176.870 -0.030 0.000 1.137 120 L CA 0.446 55.272 54.840 -0.023 0.000 0.909 120 L CB -0.515 41.527 42.059 -0.029 0.000 1.137 120 L HN 0.470 nan 8.230 nan 0.000 0.470 121 G N 0.476 109.257 108.800 -0.032 0.000 2.186 121 G HA2 -0.310 3.650 3.960 0.000 0.000 0.266 121 G HA3 -0.310 3.650 3.960 0.000 0.000 0.266 121 G C 0.954 175.830 174.900 -0.040 0.000 0.982 121 G CA 0.416 45.498 45.100 -0.031 0.000 0.670 121 G HN 0.713 nan 8.290 nan 0.000 0.533 122 G N -1.437 107.331 108.800 -0.054 0.000 2.130 122 G HA2 0.016 3.976 3.960 0.000 0.000 0.216 122 G HA3 0.016 3.976 3.960 0.000 0.000 0.216 122 G C -0.080 174.785 174.900 -0.058 0.000 0.999 122 G CA 1.051 46.112 45.100 -0.064 0.000 0.686 122 G HN 1.621 nan 8.290 nan 0.000 0.515 123 K N -0.912 119.458 120.400 -0.051 0.000 2.589 123 K HA 0.613 4.934 4.320 0.000 0.000 0.265 123 K C -0.058 176.520 176.600 -0.036 0.000 0.935 123 K CA 0.055 56.317 56.287 -0.042 0.000 0.850 123 K CB 1.274 33.755 32.500 -0.031 0.000 1.372 123 K HN 1.577 nan 8.250 nan 0.000 0.420 124 G N 2.253 111.032 108.800 -0.035 0.000 2.359 124 G HA2 0.156 4.117 3.960 0.000 0.000 0.293 124 G HA3 0.156 4.117 3.960 0.000 0.000 0.293 124 G C -1.970 172.908 174.900 -0.037 0.000 1.300 124 G CA -0.995 44.086 45.100 -0.032 0.000 0.888 124 G HN 0.365 nan 8.290 nan 0.000 0.541 125 K N 0.040 120.411 120.400 -0.048 0.000 2.358 125 K HA 0.635 4.955 4.320 0.000 0.000 0.260 125 K C -0.833 175.697 176.600 -0.116 0.000 0.956 125 K CA -0.688 55.555 56.287 -0.073 0.000 0.834 125 K CB 2.551 35.010 32.500 -0.068 0.000 1.102 125 K HN 0.316 nan 8.250 nan 0.000 0.431 126 V N 3.446 123.300 119.914 -0.100 0.000 2.513 126 V HA 0.344 4.464 4.120 0.000 0.000 0.299 126 V C -0.245 175.749 176.094 -0.166 0.000 1.035 126 V CA -0.927 61.314 62.300 -0.098 0.000 0.889 126 V CB 1.940 33.798 31.823 0.058 0.000 0.988 126 V HN 0.442 nan 8.190 nan 0.000 0.440 127 V N 5.879 125.636 119.914 -0.262 0.000 2.483 127 V HA 0.521 4.641 4.120 0.000 0.000 0.295 127 V C -0.150 175.933 176.094 -0.019 0.000 1.035 127 V CA -0.477 61.699 62.300 -0.206 0.000 0.896 127 V CB 1.884 33.501 31.823 -0.345 0.000 0.986 127 V HN 0.643 nan 8.190 nan 0.000 0.447 128 I N 3.223 123.801 120.570 0.012 0.000 2.412 128 I HA 0.654 4.824 4.170 0.000 0.000 0.296 128 I C 0.614 176.730 176.117 -0.001 0.000 0.987 128 I CA -0.278 61.042 61.300 0.033 0.000 1.180 128 I CB 1.869 39.892 38.000 0.039 0.000 1.340 128 I HN 0.724 nan 8.210 nan 0.000 0.455 129 G N 2.920 111.685 108.800 -0.059 0.000 2.530 129 G HA2 0.607 4.568 3.960 0.000 0.000 0.316 129 G HA3 0.607 4.568 3.960 0.000 0.000 0.316 129 G C -0.939 173.837 174.900 -0.206 0.000 1.298 129 G CA -0.275 44.767 45.100 -0.097 0.000 0.948 129 G HN 0.512 nan 8.290 nan 0.000 0.486 130 T N -0.393 114.029 114.554 -0.219 0.000 2.841 130 T HA 0.618 4.968 4.350 0.000 0.000 0.296 130 T C 0.825 175.327 174.700 -0.330 0.000 1.166 130 T CA 0.351 62.227 62.100 -0.372 0.000 1.007 130 T CB 1.580 70.168 68.868 -0.467 0.000 1.253 130 T HN 0.808 nan 8.240 nan 0.000 0.511 131 G N 0.402 108.878 108.800 -0.540 0.000 3.277 131 G HA2 0.478 4.438 3.960 0.000 0.000 0.243 131 G HA3 0.478 4.438 3.960 0.000 0.000 0.243 131 G C 0.033 174.814 174.900 -0.198 0.000 1.107 131 G CA 0.182 45.164 45.100 -0.195 0.000 0.771 131 G HN 0.791 nan 8.290 nan 0.000 0.544 132 S N -1.001 114.462 115.700 -0.395 0.000 2.543 132 S HA 0.464 4.934 4.470 0.000 0.000 0.274 132 S C -0.364 174.125 174.600 -0.185 0.000 1.149 132 S CA -0.608 57.478 58.200 -0.191 0.000 0.866 132 S CB 0.990 64.157 63.200 -0.056 0.000 1.111 132 S HN 0.010 nan 8.310 nan 0.000 0.457 133 L N 2.993 124.161 121.223 -0.092 0.000 3.016 133 L HA 0.251 4.591 4.340 0.000 0.000 0.267 133 L C 1.634 178.486 176.870 -0.030 0.000 1.182 133 L CA 0.352 55.152 54.840 -0.066 0.000 0.997 133 L CB 0.543 42.570 42.059 -0.053 0.000 1.354 133 L HN 0.858 nan 8.230 nan 0.000 0.569 134 T N -3.786 110.759 114.554 -0.015 0.000 2.999 134 T HA 0.305 4.655 4.350 0.000 0.000 0.247 134 T C 0.968 175.682 174.700 0.024 0.000 1.012 134 T CA 0.332 62.436 62.100 0.006 0.000 1.048 134 T CB 0.253 69.128 68.868 0.011 0.000 1.020 134 T HN 0.074 nan 8.240 nan 0.000 0.478 135 A N 2.311 125.158 122.820 0.046 0.000 2.488 135 A HA 0.569 4.889 4.320 0.000 0.000 0.249 135 A C 1.506 179.131 177.584 0.068 0.000 1.083 135 A CA -0.370 51.719 52.037 0.088 0.000 0.768 135 A CB -0.158 18.954 19.000 0.185 0.000 1.017 135 A HN 0.468 nan 8.150 nan 0.000 0.496 136 M N 2.094 121.727 119.600 0.055 0.000 2.108 136 M HA -0.242 4.238 4.480 0.000 0.000 0.261 136 M C 1.992 178.321 176.300 0.048 0.000 1.066 136 M CA 2.354 57.674 55.300 0.032 0.000 1.107 136 M CB -0.672 31.923 32.600 -0.008 0.000 1.356 136 M HN 1.031 nan 8.290 nan 0.000 0.406 137 N N -0.506 118.242 118.700 0.080 0.000 2.223 137 N HA -0.168 4.572 4.740 0.000 0.000 0.185 137 N C 1.746 177.296 175.510 0.066 0.000 1.016 137 N CA 1.487 54.592 53.050 0.092 0.000 0.863 137 N CB -0.246 38.314 38.487 0.120 0.000 0.983 137 N HN 0.154 nan 8.380 nan 0.000 0.429 138 S N 0.651 116.397 115.700 0.077 0.000 2.345 138 S HA 0.031 4.501 4.470 0.000 0.000 0.219 138 S C 1.899 176.469 174.600 -0.050 0.000 1.031 138 S CA 0.528 58.675 58.200 -0.089 0.000 0.984 138 S CB -0.437 62.584 63.200 -0.297 0.000 0.874 138 S HN 0.358 nan 8.310 nan 0.000 0.451 139 L N 1.058 122.276 121.223 -0.008 0.000 2.013 139 L HA -0.207 4.133 4.340 0.000 0.000 0.212 139 L C 2.894 179.811 176.870 0.079 0.000 1.073 139 L CA 1.793 56.649 54.840 0.027 0.000 0.753 139 L CB -0.668 41.409 42.059 0.030 0.000 0.890 139 L HN 0.416 nan 8.230 nan 0.000 0.432 140 Q N -0.536 119.322 119.800 0.098 0.000 2.119 140 Q HA -0.173 4.168 4.340 0.000 0.000 0.201 140 Q C 2.385 178.481 176.000 0.159 0.000 0.972 140 Q CA 1.296 57.205 55.803 0.177 0.000 0.847 140 Q CB -0.068 28.779 28.738 0.181 0.000 0.903 140 Q HN 0.420 nan 8.270 nan 0.000 0.433 141 R N 0.204 120.765 120.500 0.100 0.000 2.066 141 R HA -0.085 4.255 4.340 0.000 0.000 0.232 141 R C 2.230 178.667 176.300 0.229 0.000 1.131 141 R CA 1.254 57.436 56.100 0.138 0.000 0.955 141 R CB -0.278 29.977 30.300 -0.075 0.000 0.851 141 R HN 0.243 nan 8.270 nan 0.000 0.432 142 I N 0.448 121.121 120.570 0.172 0.000 2.179 142 I HA -0.294 3.876 4.170 0.000 0.000 0.242 142 I C 2.618 178.842 176.117 0.178 0.000 1.088 142 I CA 1.208 62.630 61.300 0.203 0.000 1.357 142 I CB -0.221 37.841 38.000 0.104 0.000 1.051 142 I HN 0.124 nan 8.210 nan 0.000 0.409 143 Q N 1.200 121.087 119.800 0.145 0.000 2.096 143 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 143 Q C 2.132 178.191 176.000 0.099 0.000 0.982 143 Q CA 2.189 58.089 55.803 0.162 0.000 0.850 143 Q CB -0.839 28.038 28.738 0.231 0.000 0.901 143 Q HN 0.495 nan 8.270 nan 0.000 0.422 144 G N -0.539 108.198 108.800 -0.105 0.000 2.446 144 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 144 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 144 G C 1.335 176.135 174.900 -0.166 0.000 1.168 144 G CA 0.766 45.546 45.100 -0.533 0.000 0.771 144 G HN 0.457 nan 8.290 nan 0.000 0.551 145 F N 1.535 121.364 119.950 -0.202 0.000 2.075 145 F HA -0.012 4.515 4.527 0.000 0.000 0.297 145 F C 2.773 178.408 175.800 -0.274 0.000 1.113 145 F CA 2.006 59.807 58.000 -0.332 0.000 1.218 145 F CB -0.127 38.551 39.000 -0.537 0.000 0.984 145 F HN 0.033 nan 8.300 nan 0.000 0.472 146 K N 0.021 120.425 120.400 0.007 0.000 2.044 146 K HA -0.232 4.089 4.320 0.000 0.000 0.210 146 K C 1.691 178.222 176.600 -0.115 0.000 1.049 146 K CA 1.993 58.255 56.287 -0.042 0.000 0.927 146 K CB -0.456 32.081 32.500 0.061 0.000 0.713 146 K HN 0.275 nan 8.250 nan 0.000 0.443 147 D N 0.290 120.671 120.400 -0.031 0.000 2.144 147 D HA -0.126 4.514 4.640 0.000 0.000 0.199 147 D C 1.725 177.977 176.300 -0.080 0.000 0.984 147 D CA 1.276 55.313 54.000 0.061 0.000 0.834 147 D CB -0.197 40.786 40.800 0.305 0.000 0.955 147 D HN 0.255 nan 8.370 nan 0.000 0.465 148 A N 0.818 123.370 122.820 -0.446 0.000 2.014 148 A HA -0.041 4.279 4.320 0.000 0.000 0.218 148 A C 2.099 179.335 177.584 -0.579 0.000 1.163 148 A CA 0.765 52.256 52.037 -0.910 0.000 0.652 148 A CB -0.641 17.578 19.000 -1.302 0.000 0.808 148 A HN 0.437 nan 8.150 nan 0.000 0.449 149 I N -4.196 116.061 120.570 -0.521 0.000 3.928 149 I HA 0.283 4.453 4.170 0.000 0.000 0.335 149 I C 1.586 177.565 176.117 -0.231 0.000 1.325 149 I CA 0.428 61.486 61.300 -0.403 0.000 1.107 149 I CB 0.114 37.810 38.000 -0.506 0.000 1.014 149 I HN -0.004 nan 8.210 nan 0.000 0.400 150 K N 3.106 123.402 120.400 -0.172 0.000 2.020 150 K HA -0.254 4.066 4.320 0.000 0.000 0.212 150 K C 1.759 178.316 176.600 -0.071 0.000 1.050 150 K CA 2.618 58.853 56.287 -0.088 0.000 0.929 150 K CB -0.380 32.100 32.500 -0.034 0.000 0.714 150 K HN 0.680 nan 8.250 nan 0.000 0.443 151 D N -0.197 120.160 120.400 -0.071 0.000 2.264 151 D HA -0.091 4.549 4.640 0.000 0.000 0.208 151 D C 0.775 177.038 176.300 -0.062 0.000 0.966 151 D CA 0.870 54.839 54.000 -0.052 0.000 0.864 151 D CB -0.580 40.195 40.800 -0.041 0.000 0.933 151 D HN 0.280 nan 8.370 nan 0.000 0.499 152 S N -0.438 115.209 115.700 -0.089 0.000 2.652 152 S HA 0.173 4.643 4.470 0.000 0.000 0.267 152 S C 0.654 175.212 174.600 -0.070 0.000 1.201 152 S CA -0.649 57.500 58.200 -0.085 0.000 0.996 152 S CB 1.261 64.391 63.200 -0.117 0.000 1.054 152 S HN -0.027 nan 8.310 nan 0.000 0.561 153 E N 0.137 120.300 120.200 -0.062 0.000 2.496 153 E HA 0.355 4.705 4.350 0.000 0.000 0.202 153 E C -0.249 176.320 176.600 -0.052 0.000 1.021 153 E CA -0.173 56.198 56.400 -0.049 0.000 1.015 153 E CB -0.105 29.573 29.700 -0.036 0.000 1.102 153 E HN 0.560 nan 8.360 nan 0.000 0.452 154 I N 0.960 121.488 120.570 -0.070 0.000 2.720 154 I HA 0.083 4.253 4.170 0.000 0.000 0.287 154 I C 0.600 176.686 176.117 -0.052 0.000 1.090 154 I CA 0.112 61.372 61.300 -0.067 0.000 1.384 154 I CB 0.714 38.654 38.000 -0.099 0.000 1.420 154 I HN -0.095 nan 8.210 nan 0.000 0.575 155 E N 5.089 125.267 120.200 -0.037 0.000 2.246 155 E HA 0.465 4.815 4.350 0.000 0.000 0.266 155 E C -1.389 175.197 176.600 -0.024 0.000 0.880 155 E CA -0.648 55.735 56.400 -0.028 0.000 0.762 155 E CB 1.607 31.292 29.700 -0.026 0.000 1.180 155 E HN 0.428 nan 8.360 nan 0.000 0.416 156 I N 5.947 126.511 120.570 -0.010 0.000 2.306 156 I HA 0.109 4.279 4.170 0.000 0.000 0.288 156 I C 1.257 177.352 176.117 -0.037 0.000 1.036 156 I CA -0.372 60.925 61.300 -0.006 0.000 1.221 156 I CB 1.259 39.285 38.000 0.043 0.000 1.385 156 I HN 0.513 nan 8.210 nan 0.000 0.472 157 V N 1.185 121.041 119.914 -0.096 0.000 2.992 157 V HA 0.286 4.406 4.120 0.000 0.000 0.250 157 V C 0.313 176.354 176.094 -0.090 0.000 1.090 157 V CA 0.988 63.221 62.300 -0.111 0.000 1.101 157 V CB 0.124 31.802 31.823 -0.242 0.000 0.743 157 V HN 0.732 nan 8.190 nan 0.000 0.468 158 D N -0.930 119.410 120.400 -0.100 0.000 2.769 158 D HA 0.465 5.105 4.640 0.000 0.000 0.219 158 D C -1.837 174.442 176.300 -0.035 0.000 1.245 158 D CA -0.374 53.595 54.000 -0.051 0.000 0.801 158 D CB 2.236 43.012 40.800 -0.041 0.000 1.598 158 D HN 0.098 nan 8.370 nan 0.000 0.485 159 I N 2.917 123.476 120.570 -0.018 0.000 2.354 159 I HA 0.294 4.464 4.170 0.000 0.000 0.286 159 I C -0.654 175.447 176.117 -0.027 0.000 1.007 159 I CA -0.532 60.756 61.300 -0.020 0.000 1.167 159 I CB 1.205 39.195 38.000 -0.017 0.000 1.320 159 I HN 0.232 nan 8.210 nan 0.000 0.458 160 L N 5.957 127.162 121.223 -0.030 0.000 2.262 160 L HA 0.396 4.736 4.340 0.000 0.000 0.288 160 L C 0.004 176.836 176.870 -0.064 0.000 1.035 160 L CA -0.435 54.386 54.840 -0.030 0.000 0.820 160 L CB 0.830 42.887 42.059 -0.003 0.000 1.204 160 L HN 0.509 nan 8.230 nan 0.000 0.424 161 N N 1.829 120.490 118.700 -0.065 0.000 2.439 161 N HA 0.103 4.843 4.740 0.000 0.000 0.249 161 N C 0.544 176.011 175.510 -0.072 0.000 1.003 161 N CA -0.347 52.651 53.050 -0.088 0.000 0.942 161 N CB 0.996 39.435 38.487 -0.080 0.000 1.115 161 N HN 0.551 nan 8.380 nan 0.000 0.505 162 D N 1.847 122.198 120.400 -0.083 0.000 2.350 162 D HA 0.009 4.650 4.640 0.000 0.000 0.213 162 D C -0.442 175.815 176.300 -0.072 0.000 1.031 162 D CA 0.087 54.039 54.000 -0.079 0.000 0.861 162 D CB -0.185 40.555 40.800 -0.100 0.000 0.926 162 D HN 0.629 nan 8.370 nan 0.000 0.520 163 E N 0.122 120.291 120.200 -0.052 0.000 2.637 163 E HA -0.292 4.058 4.350 0.000 0.000 0.265 163 E C -0.741 175.869 176.600 0.016 0.000 1.073 163 E CA 0.793 57.184 56.400 -0.015 0.000 0.778 163 E CB -1.794 27.894 29.700 -0.020 0.000 1.362 163 E HN 0.611 nan 8.360 nan 0.000 0.413 164 E N -0.585 119.636 120.200 0.037 0.000 2.358 164 E HA -0.201 4.149 4.350 0.000 0.000 0.246 164 E C -0.425 176.010 176.600 -0.275 0.000 1.127 164 E CA 0.850 57.301 56.400 0.086 0.000 0.726 164 E CB -0.881 29.010 29.700 0.317 0.000 1.272 164 E HN 0.398 nan 8.360 nan 0.000 0.390 165 D N -0.453 119.706 120.400 -0.402 0.000 2.425 165 D HA 0.275 4.915 4.640 0.000 0.000 0.240 165 D C 1.186 177.135 176.300 -0.585 0.000 1.080 165 D CA 0.326 54.070 54.000 -0.426 0.000 0.836 165 D CB 1.234 41.916 40.800 -0.196 0.000 1.125 165 D HN 0.133 nan 8.370 nan 0.000 0.525 166 G N 3.045 111.411 108.800 -0.723 0.000 2.418 166 G HA2 -0.225 3.736 3.960 0.000 0.000 0.217 166 G HA3 -0.225 3.736 3.960 0.000 0.000 0.217 166 G C 1.371 176.189 174.900 -0.135 0.000 1.158 166 G CA 1.097 45.958 45.100 -0.399 0.000 0.771 166 G HN 0.592 nan 8.290 nan 0.000 0.545 167 A N 0.647 123.403 122.820 -0.107 0.000 1.865 167 A HA -0.049 4.271 4.320 0.000 0.000 0.217 167 A C 2.344 179.889 177.584 -0.066 0.000 1.191 167 A CA 1.904 53.907 52.037 -0.056 0.000 0.623 167 A CB -0.499 18.476 19.000 -0.042 0.000 0.826 167 A HN 0.337 nan 8.150 nan 0.000 0.444 168 R N -0.654 119.790 120.500 -0.093 0.000 2.152 168 R HA -0.061 4.279 4.340 0.000 0.000 0.232 168 R C 2.279 178.532 176.300 -0.078 0.000 1.117 168 R CA 1.117 57.170 56.100 -0.078 0.000 0.981 168 R CB -0.340 29.909 30.300 -0.086 0.000 0.870 168 R HN 0.504 nan 8.270 nan 0.000 0.451 169 A N -0.027 122.731 122.820 -0.104 0.000 1.902 169 A HA -0.120 4.200 4.320 0.000 0.000 0.217 169 A C 2.159 179.701 177.584 -0.071 0.000 1.181 169 A CA 1.606 53.594 52.037 -0.082 0.000 0.623 169 A CB -0.419 18.544 19.000 -0.061 0.000 0.818 169 A HN 0.194 nan 8.150 nan 0.000 0.443 170 V N -0.180 119.699 119.914 -0.058 0.000 2.283 170 V HA -0.194 3.926 4.120 0.000 0.000 0.243 170 V C 2.732 178.802 176.094 -0.041 0.000 1.039 170 V CA 2.140 64.405 62.300 -0.058 0.000 1.016 170 V CB -1.060 30.743 31.823 -0.033 0.000 0.650 170 V HN 0.548 nan 8.190 nan 0.000 0.449 171 S N 0.650 116.333 115.700 -0.029 0.000 2.372 171 S HA -0.231 4.239 4.470 0.000 0.000 0.227 171 S C 1.910 176.509 174.600 -0.003 0.000 1.044 171 S CA 1.960 60.151 58.200 -0.014 0.000 1.050 171 S CB -0.494 62.696 63.200 -0.017 0.000 0.901 171 S HN 0.475 nan 8.310 nan 0.000 0.447 172 L N 0.737 121.954 121.223 -0.009 0.000 2.109 172 L HA -0.010 4.330 4.340 0.000 0.000 0.207 172 L C 2.765 179.663 176.870 0.047 0.000 1.086 172 L CA 1.013 55.861 54.840 0.013 0.000 0.760 172 L CB -0.630 41.428 42.059 -0.002 0.000 0.910 172 L HN 0.327 nan 8.230 nan 0.000 0.437 173 A N -0.200 122.624 122.820 0.008 0.000 1.898 173 A HA -0.219 4.101 4.320 0.000 0.000 0.216 173 A C 2.211 179.837 177.584 0.071 0.000 1.181 173 A CA 1.575 53.615 52.037 0.005 0.000 0.620 173 A CB -0.398 18.454 19.000 -0.248 0.000 0.819 173 A HN 0.400 nan 8.150 nan 0.000 0.442 174 E N -0.179 120.033 120.200 0.020 0.000 2.023 174 E HA -0.148 4.202 4.350 0.000 0.000 0.196 174 E C 2.190 178.838 176.600 0.080 0.000 1.003 174 E CA 1.261 57.685 56.400 0.041 0.000 0.809 174 E CB -0.275 29.433 29.700 0.014 0.000 0.755 174 E HN 0.540 nan 8.360 nan 0.000 0.449 175 A N 0.709 123.570 122.820 0.069 0.000 1.972 175 A HA -0.123 4.197 4.320 0.000 0.000 0.219 175 A C 2.282 179.936 177.584 0.115 0.000 1.169 175 A CA 1.754 53.834 52.037 0.073 0.000 0.635 175 A CB -0.648 18.383 19.000 0.051 0.000 0.810 175 A HN 0.395 nan 8.150 nan 0.000 0.446 176 A N -0.733 122.184 122.820 0.162 0.000 1.930 176 A HA 0.051 4.371 4.320 0.000 0.000 0.217 176 A C 2.079 179.804 177.584 0.235 0.000 1.175 176 A CA 1.613 53.775 52.037 0.209 0.000 0.627 176 A CB -0.470 18.668 19.000 0.231 0.000 0.815 176 A HN 0.573 nan 8.150 nan 0.000 0.443 177 L N 1.348 122.721 121.223 0.249 0.000 2.072 177 L HA -0.134 4.206 4.340 0.000 0.000 0.205 177 L C 2.115 179.063 176.870 0.130 0.000 1.079 177 L CA 2.522 57.484 54.840 0.205 0.000 0.752 177 L CB -0.962 41.258 42.059 0.267 0.000 0.906 177 L HN 0.651 nan 8.230 nan 0.000 0.436 178 N N 0.404 119.165 118.700 0.102 0.000 2.149 178 N HA -0.172 4.568 4.740 0.000 0.000 0.188 178 N C 1.645 177.163 175.510 0.015 0.000 1.019 178 N CA 1.877 54.958 53.050 0.052 0.000 0.857 178 N CB -0.891 37.619 38.487 0.040 0.000 0.997 178 N HN 0.328 nan 8.380 nan 0.000 0.426 179 A N -0.877 121.955 122.820 0.019 0.000 2.066 179 A HA -0.013 4.307 4.320 0.000 0.000 0.218 179 A C 0.061 177.428 177.584 -0.361 0.000 1.157 179 A CA 0.829 52.788 52.037 -0.129 0.000 0.670 179 A CB -0.547 18.403 19.000 -0.083 0.000 0.804 179 A HN 0.577 nan 8.150 nan 0.000 0.453 180 H N -1.200 117.860 119.070 -0.018 0.000 2.569 180 H HA 0.265 4.821 4.556 0.000 0.000 0.247 180 H C -2.096 173.212 175.328 -0.034 0.000 1.346 180 H CA -1.468 54.557 56.048 -0.038 0.000 1.502 180 H CB 1.044 30.761 29.762 -0.075 0.000 1.512 180 H HN 0.186 nan 8.280 nan 0.000 0.502 181 P HA -0.114 nan 4.420 nan 0.000 0.223 181 P C 0.573 177.889 177.300 0.026 0.000 1.151 181 P CA 0.905 64.022 63.100 0.028 0.000 0.787 181 P CB 0.498 32.202 31.700 0.007 0.000 0.788 182 D N -0.543 119.877 120.400 0.032 0.000 2.336 182 D HA 0.004 4.644 4.640 0.000 0.000 0.228 182 D C 0.522 176.830 176.300 0.014 0.000 1.120 182 D CA -0.545 53.468 54.000 0.022 0.000 0.839 182 D CB -0.986 39.827 40.800 0.021 0.000 0.932 182 D HN 0.179 nan 8.370 nan 0.000 0.509 183 L N 0.822 122.049 121.223 0.006 0.000 2.418 183 L HA 0.090 4.430 4.340 0.000 0.000 0.274 183 L C 0.115 176.936 176.870 -0.081 0.000 1.135 183 L CA 0.049 54.842 54.840 -0.079 0.000 0.870 183 L CB 0.688 42.648 42.059 -0.165 0.000 1.154 183 L HN -0.267 nan 8.230 nan 0.000 0.462 184 D N 3.462 123.812 120.400 -0.084 0.000 2.301 184 D HA 0.280 4.920 4.640 0.000 0.000 0.206 184 D C -0.029 176.245 176.300 -0.044 0.000 0.979 184 D CA 0.893 54.865 54.000 -0.047 0.000 0.874 184 D CB 0.445 41.226 40.800 -0.032 0.000 0.968 184 D HN 0.589 nan 8.370 nan 0.000 0.510 185 A N -0.497 122.263 122.820 -0.101 0.000 2.605 185 A HA 0.562 4.882 4.320 0.000 0.000 0.294 185 A C -1.707 175.784 177.584 -0.155 0.000 1.062 185 A CA -0.717 51.293 52.037 -0.045 0.000 0.682 185 A CB 0.706 19.728 19.000 0.036 0.000 1.278 185 A HN -0.026 nan 8.150 nan 0.000 0.410 186 F N 0.300 120.265 119.950 0.026 0.000 2.470 186 F HA 0.738 5.266 4.527 0.000 0.000 0.329 186 F C -0.354 175.491 175.800 0.075 0.000 1.072 186 F CA -0.348 57.661 58.000 0.015 0.000 0.989 186 F CB 1.929 40.914 39.000 -0.025 0.000 1.193 186 F HN 0.501 nan 8.300 nan 0.000 0.481 187 F N 1.651 121.630 119.950 0.048 0.000 2.499 187 F HA 0.690 5.217 4.527 0.000 0.000 0.333 187 F C -0.181 175.567 175.800 -0.086 0.000 1.138 187 F CA -1.323 56.587 58.000 -0.149 0.000 0.945 187 F CB 1.174 39.812 39.000 -0.604 0.000 1.181 187 F HN 0.428 nan 8.300 nan 0.000 0.435 188 G N 4.809 113.307 108.800 -0.503 0.000 2.335 188 G HA2 0.495 4.455 3.960 0.000 0.000 0.314 188 G HA3 0.495 4.455 3.960 0.000 0.000 0.314 188 G C -0.013 174.487 174.900 -0.667 0.000 1.129 188 G CA -0.536 44.289 45.100 -0.459 0.000 0.912 188 G HN 0.609 nan 8.290 nan 0.000 0.443 189 V N 2.684 122.222 119.914 -0.627 0.000 2.492 189 V HA 0.113 4.233 4.120 0.000 0.000 0.241 189 V C 0.614 176.524 176.094 -0.307 0.000 1.041 189 V CA 0.830 62.757 62.300 -0.622 0.000 1.057 189 V CB -0.528 30.955 31.823 -0.568 0.000 0.711 189 V HN 0.538 nan 8.190 nan 0.000 0.468 190 Y N -0.689 119.390 120.300 -0.369 0.000 2.565 190 Y HA 0.664 5.214 4.550 0.000 0.000 0.325 190 Y C 1.344 177.062 175.900 -0.303 0.000 1.221 190 Y CA -1.356 56.545 58.100 -0.332 0.000 1.316 190 Y CB 0.909 39.230 38.460 -0.232 0.000 1.404 190 Y HN -0.043 nan 8.280 nan 0.000 0.527 191 A N -0.112 122.499 122.820 -0.348 0.000 2.014 191 A HA -0.141 4.179 4.320 0.000 0.000 0.218 191 A C 1.619 178.922 177.584 -0.469 0.000 1.163 191 A CA 1.164 52.896 52.037 -0.508 0.000 0.652 191 A CB -0.917 17.546 19.000 -0.896 0.000 0.808 191 A HN 0.758 nan 8.150 nan 0.000 0.449 192 Y N 0.654 120.734 120.300 -0.367 0.000 2.352 192 Y HA -0.154 4.397 4.550 0.000 0.000 0.292 192 Y C 2.174 178.029 175.900 -0.074 0.000 1.136 192 Y CA 1.637 59.672 58.100 -0.108 0.000 1.227 192 Y CB -0.542 37.900 38.460 -0.030 0.000 0.991 192 Y HN 0.465 nan 8.280 nan 0.000 0.545 193 N N -0.953 117.769 118.700 0.036 0.000 2.207 193 N HA -0.058 4.682 4.740 0.000 0.000 0.182 193 N C 2.218 177.652 175.510 -0.126 0.000 1.020 193 N CA 0.986 53.999 53.050 -0.061 0.000 0.858 193 N CB -0.639 37.779 38.487 -0.115 0.000 0.991 193 N HN 0.302 nan 8.380 nan 0.000 0.427 194 G N 1.841 110.577 108.800 -0.106 0.000 2.446 194 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 194 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 194 G C -0.753 174.048 174.900 -0.165 0.000 1.168 194 G CA 0.757 45.785 45.100 -0.120 0.000 0.771 194 G HN 0.337 nan 8.290 nan 0.000 0.551 195 P HA 0.101 nan 4.420 nan 0.000 0.219 195 P C 2.042 179.188 177.300 -0.256 0.000 1.154 195 P CA 1.655 64.677 63.100 -0.130 0.000 0.826 195 P CB -0.104 31.705 31.700 0.183 0.000 0.795 196 A N 0.353 123.093 122.820 -0.134 0.000 1.933 196 A HA -0.232 4.088 4.320 0.000 0.000 0.218 196 A C 2.337 179.728 177.584 -0.322 0.000 1.175 196 A CA 1.658 53.600 52.037 -0.157 0.000 0.628 196 A CB -1.414 17.535 19.000 -0.084 0.000 0.814 196 A HN 0.188 nan 8.150 nan 0.000 0.444 197 Q N -0.793 118.741 119.800 -0.443 0.000 2.119 197 Q HA -0.009 4.331 4.340 0.000 0.000 0.201 197 Q C 2.419 178.056 176.000 -0.605 0.000 0.972 197 Q CA 1.217 56.565 55.803 -0.758 0.000 0.847 197 Q CB -0.345 27.884 28.738 -0.847 0.000 0.903 197 Q HN 0.685 nan 8.270 nan 0.000 0.433 198 A N 1.212 123.701 122.820 -0.552 0.000 1.898 198 A HA -0.154 4.166 4.320 0.000 0.000 0.216 198 A C 2.000 179.240 177.584 -0.572 0.000 1.181 198 A CA 0.854 52.517 52.037 -0.623 0.000 0.620 198 A CB -0.746 17.614 19.000 -1.066 0.000 0.819 198 A HN 0.393 nan 8.150 nan 0.000 0.442 199 L N 0.256 121.127 121.223 -0.586 0.000 2.043 199 L HA -0.148 4.192 4.340 0.000 0.000 0.212 199 L C 2.356 179.149 176.870 -0.127 0.000 1.075 199 L CA 2.134 56.842 54.840 -0.221 0.000 0.752 199 L CB -0.716 41.287 42.059 -0.094 0.000 0.891 199 L HN 0.267 nan 8.230 nan 0.000 0.432 200 V N -0.744 119.060 119.914 -0.183 0.000 2.379 200 V HA -0.191 3.929 4.120 0.000 0.000 0.245 200 V C 2.617 178.682 176.094 -0.048 0.000 1.044 200 V CA 1.199 63.434 62.300 -0.109 0.000 1.036 200 V CB 0.010 31.738 31.823 -0.158 0.000 0.664 200 V HN 0.273 nan 8.190 nan 0.000 0.453 201 V N -0.193 119.676 119.914 -0.075 0.000 2.667 201 V HA -0.191 3.929 4.120 0.000 0.000 0.252 201 V C 2.335 178.438 176.094 0.015 0.000 1.065 201 V CA 1.800 64.110 62.300 0.016 0.000 1.083 201 V CB -0.554 31.292 31.823 0.039 0.000 0.692 201 V HN 0.516 nan 8.190 nan 0.000 0.468 202 K N 0.402 120.797 120.400 -0.008 0.000 2.062 202 K HA -0.130 4.190 4.320 0.000 0.000 0.205 202 K C 1.887 178.513 176.600 0.042 0.000 1.051 202 K CA 1.352 57.663 56.287 0.040 0.000 0.941 202 K CB -0.058 32.494 32.500 0.087 0.000 0.719 202 K HN 0.393 nan 8.250 nan 0.000 0.440 203 N N 0.562 119.280 118.700 0.029 0.000 2.453 203 N HA -0.079 4.661 4.740 0.000 0.000 0.183 203 N C 1.083 176.613 175.510 0.032 0.000 1.041 203 N CA 0.931 54.000 53.050 0.031 0.000 0.900 203 N CB 0.046 38.547 38.487 0.024 0.000 0.961 203 N HN 0.224 nan 8.380 nan 0.000 0.443 204 A N -0.286 122.556 122.820 0.037 0.000 2.238 204 A HA 0.418 4.739 4.320 0.000 0.000 0.210 204 A C 1.505 179.114 177.584 0.041 0.000 1.179 204 A CA 0.572 52.635 52.037 0.043 0.000 0.827 204 A CB -0.381 18.654 19.000 0.059 0.000 0.856 204 A HN 0.231 nan 8.150 nan 0.000 0.488 205 G N -0.046 108.779 108.800 0.041 0.000 2.203 205 G HA2 -0.263 3.697 3.960 0.000 0.000 0.263 205 G HA3 -0.263 3.697 3.960 0.000 0.000 0.263 205 G C 0.329 175.254 174.900 0.042 0.000 1.012 205 G CA 0.667 45.791 45.100 0.040 0.000 0.749 205 G HN 0.355 nan 8.290 nan 0.000 0.512 206 K N 0.368 120.797 120.400 0.048 0.000 2.814 206 K HA 0.377 4.697 4.320 0.000 0.000 0.213 206 K C 0.682 177.315 176.600 0.055 0.000 1.113 206 K CA -0.406 55.911 56.287 0.051 0.000 1.145 206 K CB 0.775 33.312 32.500 0.061 0.000 0.948 206 K HN 0.281 nan 8.250 nan 0.000 0.464 207 V N 0.695 120.639 119.914 0.050 0.000 2.479 207 V HA 0.210 4.331 4.120 0.000 0.000 0.281 207 V C 1.549 177.671 176.094 0.047 0.000 1.031 207 V CA 1.092 63.424 62.300 0.052 0.000 1.038 207 V CB 0.370 32.227 31.823 0.057 0.000 0.981 207 V HN 0.850 nan 8.190 nan 0.000 0.478 208 G N 4.042 112.870 108.800 0.047 0.000 2.358 208 G HA2 -0.290 3.670 3.960 0.000 0.000 0.224 208 G HA3 -0.290 3.670 3.960 0.000 0.000 0.224 208 G C 1.318 176.241 174.900 0.037 0.000 1.073 208 G CA 0.472 45.596 45.100 0.040 0.000 0.635 208 G HN 0.611 nan 8.290 nan 0.000 0.509 209 K N 1.070 121.494 120.400 0.039 0.000 1.980 209 K HA 0.162 4.483 4.320 0.000 0.000 0.208 209 K C 1.118 177.741 176.600 0.040 0.000 1.043 209 K CA 1.624 57.932 56.287 0.035 0.000 0.938 209 K CB -0.578 31.943 32.500 0.034 0.000 0.724 209 K HN 0.393 nan 8.250 nan 0.000 0.438 210 V N 4.714 124.663 119.914 0.058 0.000 2.405 210 V HA 0.067 4.188 4.120 0.000 0.000 0.264 210 V C 0.184 176.337 176.094 0.098 0.000 1.048 210 V CA -0.308 62.038 62.300 0.077 0.000 0.966 210 V CB 0.950 32.851 31.823 0.130 0.000 1.015 210 V HN 0.192 nan 8.190 nan 0.000 0.477 211 K N 5.552 126.000 120.400 0.080 0.000 2.185 211 K HA 0.589 4.909 4.320 0.000 0.000 0.271 211 K C -0.494 176.188 176.600 0.136 0.000 1.013 211 K CA -0.212 56.127 56.287 0.087 0.000 0.943 211 K CB 1.760 34.298 32.500 0.063 0.000 0.998 211 K HN 0.506 nan 8.250 nan 0.000 0.468 212 I N 1.808 122.449 120.570 0.118 0.000 2.499 212 I HA 0.234 4.404 4.170 0.000 0.000 0.288 212 I C -0.720 175.463 176.117 0.110 0.000 1.048 212 I CA -1.113 60.267 61.300 0.133 0.000 1.062 212 I CB 2.077 40.117 38.000 0.067 0.000 1.238 212 I HN 0.035 nan 8.210 nan 0.000 0.426 213 V N 5.339 125.355 119.914 0.171 0.000 2.604 213 V HA 0.610 4.730 4.120 0.000 0.000 0.305 213 V C -0.018 176.185 176.094 0.180 0.000 1.043 213 V CA -0.424 61.983 62.300 0.177 0.000 0.888 213 V CB 1.741 33.716 31.823 0.253 0.000 0.995 213 V HN 1.057 nan 8.190 nan 0.000 0.429 214 C N 2.603 121.933 119.300 0.050 0.000 3.275 214 C HA 0.810 5.270 4.460 0.000 0.000 0.373 214 C C -0.972 173.986 174.990 -0.053 0.000 1.934 214 C CA -1.026 57.974 59.018 -0.030 0.000 1.228 214 C CB 1.268 28.971 27.740 -0.061 0.000 2.317 214 C HN 0.574 nan 8.230 nan 0.000 0.437 215 F N 1.662 121.517 119.950 -0.157 0.000 2.507 215 F HA 0.617 5.145 4.527 0.000 0.000 0.327 215 F C 0.227 175.963 175.800 -0.107 0.000 1.068 215 F CA 0.887 58.822 58.000 -0.109 0.000 0.965 215 F CB 1.135 40.061 39.000 -0.123 0.000 1.192 215 F HN 0.837 nan 8.300 nan 0.000 0.476 216 D N -0.341 120.097 120.400 0.063 0.000 10.696 216 D HA -0.140 4.500 4.640 0.000 0.000 0.353 216 D C -0.390 175.897 176.300 -0.021 0.000 3.125 216 D CA 0.755 54.789 54.000 0.057 0.000 2.612 216 D CB -0.440 40.404 40.800 0.073 0.000 1.223 216 D HN 0.673 nan 8.370 nan 0.000 0.947 217 T N -3.157 111.403 114.554 0.009 0.000 3.633 217 T HA 0.377 4.727 4.350 0.000 0.000 0.278 217 T C 0.447 175.147 174.700 0.001 0.000 0.991 217 T CA 0.067 62.136 62.100 -0.053 0.000 1.036 217 T CB -0.073 68.754 68.868 -0.070 0.000 1.148 217 T HN 0.560 nan 8.240 nan 0.000 0.501 218 T N 0.328 114.905 114.554 0.038 0.000 2.802 218 T HA 0.265 4.615 4.350 0.000 0.000 0.305 218 T C -1.584 173.104 174.700 -0.020 0.000 1.053 218 T CA -1.077 61.050 62.100 0.044 0.000 1.058 218 T CB 0.459 69.396 68.868 0.115 0.000 0.988 218 T HN -0.115 nan 8.240 nan 0.000 0.539 219 P HA -0.158 nan 4.420 nan 0.000 0.216 219 P C 1.404 178.695 177.300 -0.016 0.000 1.153 219 P CA 1.365 64.487 63.100 0.037 0.000 0.858 219 P CB -0.078 31.701 31.700 0.131 0.000 0.789 220 D N -0.109 120.301 120.400 0.018 0.000 2.123 220 D HA -0.175 4.465 4.640 0.000 0.000 0.196 220 D C 1.930 178.270 176.300 0.067 0.000 0.992 220 D CA 1.321 55.340 54.000 0.032 0.000 0.833 220 D CB -1.311 39.563 40.800 0.122 0.000 0.954 220 D HN 0.218 nan 8.370 nan 0.000 0.455 221 I N -0.227 120.384 120.570 0.068 0.000 2.202 221 I HA -0.228 3.942 4.170 0.000 0.000 0.242 221 I C 2.306 178.373 176.117 -0.084 0.000 1.091 221 I CA 0.508 61.846 61.300 0.065 0.000 1.368 221 I CB -0.208 37.795 38.000 0.005 0.000 1.058 221 I HN -0.042 nan 8.210 nan 0.000 0.410 222 L N 0.456 121.491 121.223 -0.314 0.000 2.079 222 L HA -0.247 4.093 4.340 0.000 0.000 0.210 222 L C 2.529 179.050 176.870 -0.582 0.000 1.081 222 L CA 1.728 56.175 54.840 -0.656 0.000 0.752 222 L CB -1.227 40.020 42.059 -1.353 0.000 0.896 222 L HN 0.291 nan 8.230 nan 0.000 0.433 223 Q N -0.868 118.718 119.800 -0.358 0.000 2.020 223 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 223 Q C 2.295 178.241 176.000 -0.090 0.000 0.982 223 Q CA 1.935 57.718 55.803 -0.033 0.000 0.838 223 Q CB -0.577 28.106 28.738 -0.092 0.000 0.899 223 Q HN 0.575 nan 8.270 nan 0.000 0.423 224 Y N -1.016 119.278 120.300 -0.010 0.000 2.333 224 Y HA -0.151 4.399 4.550 0.000 0.000 0.290 224 Y C 2.194 178.081 175.900 -0.022 0.000 1.144 224 Y CA 0.775 58.870 58.100 -0.009 0.000 1.228 224 Y CB 0.061 38.508 38.460 -0.021 0.000 0.985 224 Y HN -0.018 nan 8.280 nan 0.000 0.542 225 V N 0.281 120.239 119.914 0.073 0.000 2.358 225 V HA -0.295 3.825 4.120 0.000 0.000 0.246 225 V C 2.350 178.463 176.094 0.033 0.000 1.047 225 V CA 1.940 64.248 62.300 0.013 0.000 1.035 225 V CB -0.464 31.313 31.823 -0.077 0.000 0.658 225 V HN 0.319 nan 8.190 nan 0.000 0.452 226 K N 0.149 120.577 120.400 0.048 0.000 2.057 226 K HA -0.208 4.113 4.320 0.000 0.000 0.207 226 K C 2.085 178.736 176.600 0.085 0.000 1.049 226 K CA 1.774 58.123 56.287 0.103 0.000 0.931 226 K CB -0.124 32.508 32.500 0.221 0.000 0.714 226 K HN 0.541 nan 8.250 nan 0.000 0.440 227 E N -1.073 119.177 120.200 0.084 0.000 2.265 227 E HA -0.096 4.254 4.350 0.000 0.000 0.196 227 E C 0.846 177.495 176.600 0.083 0.000 0.996 227 E CA 0.695 57.143 56.400 0.081 0.000 0.832 227 E CB 0.035 29.791 29.700 0.093 0.000 0.756 227 E HN 0.650 nan 8.360 nan 0.000 0.491 228 G N 0.187 109.036 108.800 0.082 0.000 2.141 228 G HA2 -0.260 3.700 3.960 0.000 0.000 0.231 228 G HA3 -0.260 3.700 3.960 0.000 0.000 0.231 228 G C 0.906 175.850 174.900 0.073 0.000 0.984 228 G CA 0.316 45.456 45.100 0.066 0.000 0.660 228 G HN 0.206 nan 8.290 nan 0.000 0.525 229 V N -0.078 119.899 119.914 0.104 0.000 2.649 229 V HA 0.282 4.402 4.120 0.000 0.000 0.248 229 V C 1.467 177.592 176.094 0.051 0.000 1.054 229 V CA 1.458 63.810 62.300 0.087 0.000 1.073 229 V CB -0.022 31.877 31.823 0.128 0.000 0.699 229 V HN 0.468 nan 8.190 nan 0.000 0.463 230 I N 0.241 120.847 120.570 0.060 0.000 2.362 230 I HA 0.261 4.431 4.170 0.000 0.000 0.289 230 I C 0.614 176.746 176.117 0.024 0.000 0.994 230 I CA -0.267 61.052 61.300 0.032 0.000 1.158 230 I CB 1.975 39.989 38.000 0.022 0.000 1.315 230 I HN 0.031 nan 8.210 nan 0.000 0.451 231 Q N 4.469 124.284 119.800 0.024 0.000 2.398 231 Q HA 0.385 4.725 4.340 0.000 0.000 0.204 231 Q C -0.031 175.967 176.000 -0.002 0.000 0.932 231 Q CA 0.203 56.016 55.803 0.017 0.000 0.916 231 Q CB 0.674 29.427 28.738 0.025 0.000 1.024 231 Q HN 0.728 nan 8.270 nan 0.000 0.504 232 A N -0.698 122.116 122.820 -0.010 0.000 2.565 232 A HA 0.603 4.923 4.320 0.000 0.000 0.298 232 A C -1.087 176.459 177.584 -0.063 0.000 1.062 232 A CA -0.563 51.450 52.037 -0.040 0.000 0.723 232 A CB 1.512 20.498 19.000 -0.023 0.000 1.282 232 A HN -0.108 nan 8.150 nan 0.000 0.400 233 T N 2.451 116.929 114.554 -0.126 0.000 2.900 233 T HA 0.582 4.932 4.350 0.000 0.000 0.295 233 T C -0.733 173.811 174.700 -0.260 0.000 1.044 233 T CA -0.605 61.391 62.100 -0.174 0.000 0.995 233 T CB 0.641 69.414 68.868 -0.158 0.000 1.072 233 T HN 0.545 nan 8.240 nan 0.000 0.473 234 M N 3.994 123.345 119.600 -0.414 0.000 2.435 234 M HA 0.311 4.791 4.480 0.000 0.000 0.344 234 M C 0.926 177.044 176.300 -0.302 0.000 1.329 234 M CA -0.598 54.399 55.300 -0.505 0.000 1.320 234 M CB -0.262 31.669 32.600 -1.116 0.000 1.309 234 M HN 0.770 nan 8.290 nan 0.000 0.451 235 G N 3.314 112.002 108.800 -0.187 0.000 2.361 235 G HA2 0.333 4.293 3.960 0.000 0.000 0.260 235 G HA3 0.333 4.293 3.960 0.000 0.000 0.260 235 G C 0.120 175.055 174.900 0.060 0.000 1.261 235 G CA -0.338 44.721 45.100 -0.068 0.000 0.897 235 G HN 0.669 nan 8.290 nan 0.000 0.499 236 Q N 0.871 120.757 119.800 0.142 0.000 2.173 236 Q HA 0.488 4.828 4.340 0.000 0.000 0.186 236 Q C 0.007 176.087 176.000 0.133 0.000 1.018 236 Q CA -0.657 55.249 55.803 0.172 0.000 1.064 236 Q CB 1.382 30.271 28.738 0.252 0.000 1.130 236 Q HN 0.481 nan 8.270 nan 0.000 0.553 237 R N 0.895 121.451 120.500 0.093 0.000 2.681 237 R HA 0.200 4.540 4.340 0.000 0.000 0.277 237 R C -2.069 174.225 176.300 -0.010 0.000 1.563 237 R CA -1.311 54.821 56.100 0.053 0.000 1.673 237 R CB 0.922 31.259 30.300 0.061 0.000 1.258 237 R HN 0.445 nan 8.270 nan 0.000 0.650 238 P HA -0.244 nan 4.420 nan 0.000 0.218 238 P C 1.124 178.322 177.300 -0.170 0.000 1.148 238 P CA 1.164 64.057 63.100 -0.344 0.000 0.822 238 P CB 0.132 31.266 31.700 -0.943 0.000 0.784 239 Y N 0.602 120.796 120.300 -0.177 0.000 2.114 239 Y HA -0.227 4.323 4.550 0.000 0.000 0.282 239 Y C 2.399 178.291 175.900 -0.013 0.000 1.165 239 Y CA 1.996 60.043 58.100 -0.090 0.000 1.148 239 Y CB -0.702 37.711 38.460 -0.077 0.000 0.972 239 Y HN -0.237 nan 8.280 nan 0.000 0.504 240 M N -0.346 119.301 119.600 0.078 0.000 2.229 240 M HA -0.210 4.271 4.480 0.000 0.000 0.264 240 M C 2.150 178.444 176.300 -0.010 0.000 1.063 240 M CA 1.549 56.861 55.300 0.021 0.000 1.114 240 M CB -1.128 31.501 32.600 0.048 0.000 1.387 240 M HN 0.470 nan 8.290 nan 0.000 0.420 241 M N -0.632 118.951 119.600 -0.028 0.000 2.080 241 M HA -0.123 4.358 4.480 0.000 0.000 0.260 241 M C 2.270 178.572 176.300 0.003 0.000 1.068 241 M CA 1.879 57.168 55.300 -0.018 0.000 1.109 241 M CB -1.087 31.500 32.600 -0.022 0.000 1.342 241 M HN 0.393 nan 8.290 nan 0.000 0.405 242 G N -1.057 107.722 108.800 -0.035 0.000 2.404 242 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 242 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 242 G C 1.344 176.194 174.900 -0.084 0.000 1.174 242 G CA 0.498 45.579 45.100 -0.030 0.000 0.780 242 G HN 0.356 nan 8.290 nan 0.000 0.537 243 Y N 1.070 121.198 120.300 -0.287 0.000 2.114 243 Y HA -0.031 4.519 4.550 0.000 0.000 0.284 243 Y C 2.657 178.473 175.900 -0.140 0.000 1.143 243 Y CA 1.463 59.391 58.100 -0.287 0.000 1.135 243 Y CB -0.200 38.011 38.460 -0.414 0.000 0.980 243 Y HN 0.081 nan 8.280 nan 0.000 0.499 244 L N -1.466 119.843 121.223 0.143 0.000 2.156 244 L HA -0.179 4.161 4.340 0.000 0.000 0.208 244 L C 2.446 179.348 176.870 0.053 0.000 1.095 244 L CA 1.072 55.976 54.840 0.108 0.000 0.770 244 L CB -0.617 41.486 42.059 0.073 0.000 0.914 244 L HN 0.097 nan 8.230 nan 0.000 0.439 245 S N -0.198 115.524 115.700 0.036 0.000 2.359 245 S HA -0.163 4.307 4.470 0.000 0.000 0.224 245 S C 2.061 176.679 174.600 0.030 0.000 1.035 245 S CA 1.343 59.571 58.200 0.046 0.000 1.018 245 S CB -0.221 63.022 63.200 0.072 0.000 0.876 245 S HN 0.163 nan 8.310 nan 0.000 0.448 246 V N 1.651 121.553 119.914 -0.020 0.000 2.295 246 V HA -0.192 3.928 4.120 0.000 0.000 0.246 246 V C 2.529 178.611 176.094 -0.019 0.000 1.049 246 V CA 2.164 64.433 62.300 -0.052 0.000 1.024 246 V CB -1.408 30.315 31.823 -0.166 0.000 0.648 246 V HN 0.512 nan 8.190 nan 0.000 0.447 247 T N 0.056 114.589 114.554 -0.036 0.000 2.684 247 T HA -0.181 4.169 4.350 0.000 0.000 0.267 247 T C 1.945 176.707 174.700 0.103 0.000 1.036 247 T CA 1.764 63.882 62.100 0.030 0.000 1.148 247 T CB -0.303 68.607 68.868 0.071 0.000 0.863 247 T HN 0.278 nan 8.240 nan 0.000 0.436 248 V N 1.328 121.286 119.914 0.074 0.000 2.343 248 V HA -0.101 4.019 4.120 0.000 0.000 0.247 248 V C 2.472 178.600 176.094 0.058 0.000 1.051 248 V CA 1.469 63.806 62.300 0.061 0.000 1.036 248 V CB -0.651 31.203 31.823 0.052 0.000 0.654 248 V HN 0.414 nan 8.190 nan 0.000 0.451 249 L N -1.433 119.832 121.223 0.070 0.000 2.093 249 L HA -0.178 4.162 4.340 0.000 0.000 0.208 249 L C 2.432 179.340 176.870 0.064 0.000 1.085 249 L CA 1.778 56.654 54.840 0.061 0.000 0.755 249 L CB -0.681 41.413 42.059 0.059 0.000 0.904 249 L HN 0.403 nan 8.230 nan 0.000 0.435 250 Y N 0.716 120.997 120.300 -0.033 0.000 2.128 250 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 250 Y C 2.343 178.222 175.900 -0.034 0.000 1.154 250 Y CA 1.661 59.739 58.100 -0.038 0.000 1.149 250 Y CB -0.126 38.306 38.460 -0.046 0.000 0.976 250 Y HN -0.007 nan 8.280 nan 0.000 0.505 251 L N -0.444 120.806 121.223 0.045 0.000 2.046 251 L HA -0.292 4.048 4.340 0.000 0.000 0.208 251 L C 2.584 179.382 176.870 -0.121 0.000 1.077 251 L CA 1.739 56.545 54.840 -0.057 0.000 0.747 251 L CB -0.530 41.544 42.059 0.026 0.000 0.896 251 L HN 0.353 nan 8.230 nan 0.000 0.432 252 M N -0.664 118.881 119.600 -0.091 0.000 2.202 252 M HA -0.224 4.256 4.480 0.000 0.000 0.262 252 M C 1.958 178.184 176.300 -0.123 0.000 1.063 252 M CA 1.517 56.746 55.300 -0.117 0.000 1.097 252 M CB -0.448 32.096 32.600 -0.092 0.000 1.382 252 M HN 0.344 nan 8.290 nan 0.000 0.413 253 N N -0.035 118.580 118.700 -0.142 0.000 2.109 253 N HA -0.097 4.643 4.740 0.000 0.000 0.188 253 N C 1.657 177.045 175.510 -0.204 0.000 1.034 253 N CA 1.046 54.000 53.050 -0.160 0.000 0.846 253 N CB -0.062 38.323 38.487 -0.171 0.000 1.010 253 N HN 0.259 nan 8.380 nan 0.000 0.425 254 K N 1.457 121.669 120.400 -0.314 0.000 2.025 254 K HA -0.027 4.293 4.320 0.000 0.000 0.207 254 K C 2.074 178.571 176.600 -0.170 0.000 1.049 254 K CA 0.870 56.982 56.287 -0.291 0.000 0.933 254 K CB -0.251 31.986 32.500 -0.439 0.000 0.714 254 K HN 0.430 nan 8.250 nan 0.000 0.438 255 I N -3.532 116.950 120.570 -0.147 0.000 4.018 255 I HA 0.316 4.486 4.170 0.000 0.000 0.337 255 I C 0.428 176.485 176.117 -0.099 0.000 1.327 255 I CA -0.027 61.213 61.300 -0.101 0.000 1.100 255 I CB 0.506 38.460 38.000 -0.077 0.000 1.025 255 I HN 0.087 nan 8.210 nan 0.000 0.396 256 G N 1.051 109.782 108.800 -0.116 0.000 2.690 256 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 256 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 256 G C -0.024 174.778 174.900 -0.163 0.000 1.277 256 G CA -0.427 44.600 45.100 -0.121 0.000 0.799 256 G HN -0.046 nan 8.290 nan 0.000 0.613 257 V N 0.951 120.735 119.914 -0.216 0.000 2.307 257 V HA -0.209 3.912 4.120 0.000 0.000 0.245 257 V C 2.931 178.832 176.094 -0.322 0.000 1.045 257 V CA 3.026 65.110 62.300 -0.360 0.000 1.024 257 V CB -0.791 30.673 31.823 -0.598 0.000 0.651 257 V HN 0.782 nan 8.190 nan 0.000 0.449 258 Q N -0.140 119.522 119.800 -0.231 0.000 2.050 258 Q HA -0.219 4.122 4.340 0.000 0.000 0.202 258 Q C 2.245 178.159 176.000 -0.143 0.000 0.980 258 Q CA 1.668 57.367 55.803 -0.174 0.000 0.840 258 Q CB -0.304 28.373 28.738 -0.103 0.000 0.898 258 Q HN 0.613 nan 8.270 nan 0.000 0.424 259 N N -0.136 118.494 118.700 -0.117 0.000 2.166 259 N HA -0.104 4.636 4.740 0.000 0.000 0.186 259 N C 1.764 177.217 175.510 -0.096 0.000 1.019 259 N CA 1.558 54.556 53.050 -0.086 0.000 0.856 259 N CB -0.476 37.968 38.487 -0.070 0.000 0.993 259 N HN 0.188 nan 8.380 nan 0.000 0.426 260 T N 1.916 116.391 114.554 -0.132 0.000 2.737 260 T HA 0.023 4.373 4.350 0.000 0.000 0.265 260 T C 2.104 176.710 174.700 -0.157 0.000 1.038 260 T CA 0.586 62.611 62.100 -0.124 0.000 1.144 260 T CB -0.269 68.517 68.868 -0.136 0.000 0.866 260 T HN 0.142 nan 8.240 nan 0.000 0.434 261 L N 0.585 121.646 121.223 -0.269 0.000 2.079 261 L HA -0.093 4.247 4.340 0.000 0.000 0.210 261 L C 2.631 179.386 176.870 -0.192 0.000 1.081 261 L CA 1.282 55.859 54.840 -0.437 0.000 0.752 261 L CB -0.600 41.011 42.059 -0.746 0.000 0.896 261 L HN 0.316 nan 8.230 nan 0.000 0.433 262 M N -0.673 118.876 119.600 -0.085 0.000 2.358 262 M HA -0.190 4.290 4.480 0.000 0.000 0.264 262 M C 2.009 178.328 176.300 0.033 0.000 1.064 262 M CA 1.515 56.823 55.300 0.013 0.000 1.093 262 M CB 0.060 32.662 32.600 0.004 0.000 1.401 262 M HN 0.217 nan 8.290 nan 0.000 0.440 263 M N -0.119 119.484 119.600 0.006 0.000 2.558 263 M HA 0.127 4.607 4.480 0.000 0.000 0.255 263 M C 0.041 176.373 176.300 0.054 0.000 1.113 263 M CA 0.319 55.634 55.300 0.025 0.000 1.097 263 M CB 0.085 32.691 32.600 0.011 0.000 1.426 263 M HN 0.187 nan 8.290 nan 0.000 0.488 264 L N 0.018 121.291 121.223 0.084 0.000 2.358 264 L HA 0.466 4.806 4.340 0.000 0.000 0.268 264 L C -2.201 174.783 176.870 0.190 0.000 1.032 264 L CA -2.288 52.630 54.840 0.130 0.000 0.805 264 L CB 0.316 42.458 42.059 0.138 0.000 1.253 264 L HN -0.213 nan 8.230 nan 0.000 0.452 265 P HA 0.173 nan 4.420 nan 0.000 0.271 265 P C -1.254 176.115 177.300 0.116 0.000 1.216 265 P CA -0.179 62.991 63.100 0.117 0.000 0.771 265 P CB 0.490 32.242 31.700 0.087 0.000 0.864 266 K N 1.269 121.683 120.400 0.023 0.000 2.138 266 K HA 0.555 4.875 4.320 0.000 0.000 0.263 266 K C -0.399 176.143 176.600 -0.097 0.000 0.965 266 K CA -0.977 55.228 56.287 -0.137 0.000 0.868 266 K CB 1.473 33.888 32.500 -0.143 0.000 1.083 266 K HN 0.274 nan 8.250 nan 0.000 0.443 267 V N -0.912 118.916 119.914 -0.143 0.000 2.864 267 V HA 0.557 4.677 4.120 0.000 0.000 0.314 267 V C -0.983 175.051 176.094 -0.099 0.000 1.073 267 V CA -1.091 61.163 62.300 -0.077 0.000 0.956 267 V CB 1.867 33.674 31.823 -0.027 0.000 1.023 267 V HN 0.534 nan 8.190 nan 0.000 0.435 268 K N 2.776 123.139 120.400 -0.062 0.000 2.389 268 K HA 0.715 5.035 4.320 0.000 0.000 0.261 268 K C -1.276 175.299 176.600 -0.042 0.000 1.014 268 K CA -0.351 55.903 56.287 -0.056 0.000 0.920 268 K CB 1.633 34.108 32.500 -0.043 0.000 1.149 268 K HN 0.664 nan 8.250 nan 0.000 0.444 269 V N 2.222 122.112 119.914 -0.040 0.000 2.623 269 V HA 0.143 4.264 4.120 0.000 0.000 0.304 269 V C -0.350 175.730 176.094 -0.024 0.000 1.054 269 V CA -0.916 61.366 62.300 -0.031 0.000 0.882 269 V CB 1.737 33.544 31.823 -0.026 0.000 1.002 269 V HN 0.759 nan 8.190 nan 0.000 0.424 270 D N 3.594 123.980 120.400 -0.023 0.000 2.811 270 D HA -0.191 4.449 4.640 0.000 0.000 0.231 270 D C 1.314 177.606 176.300 -0.014 0.000 1.157 270 D CA 1.929 55.919 54.000 -0.017 0.000 0.716 270 D CB -1.173 39.619 40.800 -0.013 0.000 1.077 270 D HN 1.587 nan 8.370 nan 0.000 0.428 271 G N -0.999 107.791 108.800 -0.017 0.000 2.148 271 G HA2 -0.369 3.591 3.960 0.000 0.000 0.254 271 G HA3 -0.369 3.591 3.960 0.000 0.000 0.254 271 G C 0.306 175.199 174.900 -0.013 0.000 0.981 271 G CA 0.940 46.032 45.100 -0.014 0.000 0.670 271 G HN 0.555 nan 8.290 nan 0.000 0.528 272 K N -1.045 119.344 120.400 -0.017 0.000 2.395 272 K HA 0.703 5.024 4.320 0.000 0.000 0.245 272 K C -0.164 176.410 176.600 -0.044 0.000 1.017 272 K CA -1.017 55.260 56.287 -0.017 0.000 0.852 272 K CB 2.561 35.061 32.500 -0.001 0.000 1.311 272 K HN 0.025 nan 8.250 nan 0.000 0.452 273 V N 1.470 121.349 119.914 -0.058 0.000 2.465 273 V HA 0.203 4.323 4.120 0.000 0.000 0.279 273 V C -0.320 175.654 176.094 -0.200 0.000 1.045 273 V CA -0.150 62.057 62.300 -0.155 0.000 0.938 273 V CB 1.192 32.910 31.823 -0.174 0.000 0.986 273 V HN 0.699 nan 8.190 nan 0.000 0.467 274 D N 1.848 122.071 120.400 -0.296 0.000 2.566 274 D HA 0.517 5.157 4.640 0.000 0.000 0.254 274 D C -1.624 174.376 176.300 -0.501 0.000 1.090 274 D CA -0.442 53.416 54.000 -0.236 0.000 1.034 274 D CB 2.005 42.787 40.800 -0.029 0.000 1.434 274 D HN 0.378 nan 8.370 nan 0.000 0.509 275 Y N -0.273 120.090 120.300 0.104 0.000 2.361 275 Y HA 0.572 5.123 4.550 0.000 0.000 0.337 275 Y C -0.448 175.530 175.900 0.130 0.000 0.965 275 Y CA -0.825 57.337 58.100 0.103 0.000 1.091 275 Y CB 2.149 40.669 38.460 0.100 0.000 1.182 275 Y HN -0.053 nan 8.280 nan 0.000 0.450 276 V N 5.349 125.396 119.914 0.221 0.000 2.569 276 V HA 0.395 4.515 4.120 0.000 0.000 0.301 276 V C -0.484 175.684 176.094 0.123 0.000 1.044 276 V CA -0.905 61.513 62.300 0.197 0.000 0.874 276 V CB 2.006 33.959 31.823 0.217 0.000 1.002 276 V HN 0.626 nan 8.190 nan 0.000 0.424 277 I N 3.836 124.439 120.570 0.055 0.000 2.297 277 I HA 0.301 4.471 4.170 0.000 0.000 0.291 277 I C -0.177 175.923 176.117 -0.028 0.000 1.033 277 I CA -0.146 61.164 61.300 0.017 0.000 1.253 277 I CB 1.108 39.110 38.000 0.003 0.000 1.396 277 I HN 0.551 nan 8.210 nan 0.000 0.476 278 D N 5.266 125.680 120.400 0.024 0.000 2.339 278 D HA 0.067 4.707 4.640 0.000 0.000 0.241 278 D C 1.194 177.511 176.300 0.027 0.000 1.183 278 D CA -0.206 53.817 54.000 0.039 0.000 0.859 278 D CB 1.286 42.131 40.800 0.075 0.000 1.067 278 D HN 0.627 nan 8.370 nan 0.000 0.484 279 T N 0.783 115.346 114.554 0.014 0.000 3.088 279 T HA 0.372 4.722 4.350 0.000 0.000 0.259 279 T C 1.083 175.812 174.700 0.048 0.000 1.122 279 T CA 0.194 62.307 62.100 0.022 0.000 1.095 279 T CB -0.117 68.754 68.868 0.006 0.000 0.930 279 T HN 0.662 nan 8.240 nan 0.000 0.508 280 G N 0.031 108.873 108.800 0.069 0.000 2.629 280 G HA2 0.181 4.142 3.960 0.000 0.000 0.686 280 G HA3 0.181 4.142 3.960 0.000 0.000 0.686 280 G C -1.067 173.891 174.900 0.096 0.000 1.232 280 G CA -0.504 44.643 45.100 0.077 0.000 0.803 280 G HN 0.973 nan 8.290 nan 0.000 0.638 281 V N 0.975 120.944 119.914 0.092 0.000 2.876 281 V HA 0.841 4.961 4.120 0.000 0.000 0.312 281 V C -1.300 174.835 176.094 0.068 0.000 1.085 281 V CA -0.817 61.534 62.300 0.084 0.000 0.945 281 V CB 2.165 34.037 31.823 0.081 0.000 1.017 281 V HN 0.875 nan 8.190 nan 0.000 0.428 282 D N 4.383 124.813 120.400 0.050 0.000 2.593 282 D HA 0.327 4.968 4.640 0.000 0.000 0.251 282 D C -0.772 175.487 176.300 -0.068 0.000 1.140 282 D CA -0.182 53.847 54.000 0.048 0.000 0.855 282 D CB 2.354 43.275 40.800 0.201 0.000 1.267 282 D HN 0.377 nan 8.370 nan 0.000 0.532 283 V N 2.664 122.546 119.914 -0.054 0.000 2.405 283 V HA 0.095 4.215 4.120 0.000 0.000 0.264 283 V C 0.357 176.377 176.094 -0.123 0.000 1.048 283 V CA -0.284 61.960 62.300 -0.094 0.000 0.966 283 V CB 1.018 32.812 31.823 -0.050 0.000 1.015 283 V HN 0.269 nan 8.190 nan 0.000 0.477 284 V N 5.463 125.252 119.914 -0.209 0.000 2.370 284 V HA 0.560 4.680 4.120 0.000 0.000 0.283 284 V C 0.409 176.410 176.094 -0.155 0.000 1.023 284 V CA -0.333 61.814 62.300 -0.255 0.000 0.857 284 V CB 1.810 33.316 31.823 -0.527 0.000 0.985 284 V HN 0.985 nan 8.190 nan 0.000 0.443 285 T N 2.575 117.075 114.554 -0.090 0.000 2.942 285 T HA 0.519 4.870 4.350 0.000 0.000 0.289 285 T C -2.144 172.540 174.700 -0.026 0.000 1.044 285 T CA -2.258 59.813 62.100 -0.048 0.000 1.023 285 T CB 2.275 71.129 68.868 -0.023 0.000 1.123 285 T HN 0.305 nan 8.240 nan 0.000 0.512 286 P HA -0.137 nan 4.420 nan 0.000 0.217 286 P C 1.399 178.714 177.300 0.025 0.000 1.148 286 P CA 1.092 64.202 63.100 0.015 0.000 0.828 286 P CB 0.112 31.826 31.700 0.024 0.000 0.783 287 E N 0.070 120.281 120.200 0.018 0.000 2.112 287 E HA -0.116 4.234 4.350 0.000 0.000 0.190 287 E C 1.186 177.804 176.600 0.030 0.000 0.979 287 E CA 1.142 57.556 56.400 0.023 0.000 0.814 287 E CB -1.428 28.283 29.700 0.017 0.000 0.762 287 E HN 0.439 nan 8.360 nan 0.000 0.460 288 N N 1.070 119.787 118.700 0.028 0.000 2.270 288 N HA 0.017 4.757 4.740 0.000 0.000 0.198 288 N C 1.616 177.172 175.510 0.076 0.000 1.117 288 N CA -0.057 53.020 53.050 0.046 0.000 0.845 288 N CB -0.246 38.265 38.487 0.041 0.000 0.980 288 N HN 0.094 nan 8.380 nan 0.000 0.486 289 L N 0.126 121.389 121.223 0.066 0.000 2.013 289 L HA -0.204 4.136 4.340 0.000 0.000 0.212 289 L C 0.995 177.964 176.870 0.166 0.000 1.073 289 L CA 1.868 56.768 54.840 0.099 0.000 0.753 289 L CB -0.233 41.877 42.059 0.084 0.000 0.890 289 L HN 0.145 nan 8.230 nan 0.000 0.432 290 D N -0.566 119.909 120.400 0.124 0.000 2.144 290 D HA -0.175 4.465 4.640 0.000 0.000 0.200 290 D C 2.139 178.492 176.300 0.088 0.000 0.978 290 D CA 0.860 54.924 54.000 0.107 0.000 0.833 290 D CB -0.043 40.799 40.800 0.070 0.000 0.961 290 D HN 0.335 nan 8.370 nan 0.000 0.470 291 E N 0.262 120.513 120.200 0.085 0.000 2.077 291 E HA -0.176 4.174 4.350 0.000 0.000 0.193 291 E C 2.055 178.702 176.600 0.079 0.000 0.989 291 E CA 0.465 56.904 56.400 0.066 0.000 0.800 291 E CB -0.513 29.224 29.700 0.061 0.000 0.746 291 E HN 0.484 nan 8.360 nan 0.000 0.452 292 Y N 1.454 121.757 120.300 0.005 0.000 2.114 292 Y HA -0.247 4.304 4.550 0.000 0.000 0.282 292 Y C 2.275 178.175 175.900 0.000 0.000 1.165 292 Y CA 1.674 59.773 58.100 -0.002 0.000 1.148 292 Y CB -0.343 38.111 38.460 -0.009 0.000 0.972 292 Y HN -0.048 nan 8.280 nan 0.000 0.504 293 L N 0.853 122.068 121.223 -0.013 0.000 2.079 293 L HA -0.254 4.086 4.340 0.000 0.000 0.210 293 L C 2.628 179.413 176.870 -0.142 0.000 1.081 293 L CA 2.133 56.917 54.840 -0.093 0.000 0.752 293 L CB -0.693 41.419 42.059 0.088 0.000 0.896 293 L HN 0.313 nan 8.230 nan 0.000 0.433 294 K N 0.858 121.207 120.400 -0.085 0.000 2.062 294 K HA -0.221 4.100 4.320 0.000 0.000 0.205 294 K C 2.186 178.715 176.600 -0.118 0.000 1.051 294 K CA 1.391 57.629 56.287 -0.081 0.000 0.941 294 K CB -0.201 32.274 32.500 -0.040 0.000 0.719 294 K HN 0.105 nan 8.250 nan 0.000 0.440 295 K N 0.247 120.565 120.400 -0.137 0.000 2.032 295 K HA -0.130 4.190 4.320 0.000 0.000 0.209 295 K C 2.219 178.695 176.600 -0.206 0.000 1.048 295 K CA 1.717 57.919 56.287 -0.143 0.000 0.927 295 K CB -0.026 32.406 32.500 -0.113 0.000 0.712 295 K HN 0.144 nan 8.250 nan 0.000 0.441 296 M N 0.899 120.292 119.600 -0.345 0.000 2.159 296 M HA -0.159 4.321 4.480 0.000 0.000 0.263 296 M C 2.057 178.216 176.300 -0.236 0.000 1.063 296 M CA 1.609 56.702 55.300 -0.345 0.000 1.110 296 M CB -0.864 31.434 32.600 -0.503 0.000 1.374 296 M HN 0.327 nan 8.290 nan 0.000 0.411 297 E N 0.441 120.523 120.200 -0.196 0.000 2.072 297 E HA -0.185 4.165 4.350 0.000 0.000 0.191 297 E C 1.753 178.276 176.600 -0.128 0.000 0.985 297 E CA 1.133 57.442 56.400 -0.151 0.000 0.801 297 E CB 0.123 29.754 29.700 -0.115 0.000 0.750 297 E HN 0.538 nan 8.360 nan 0.000 0.452 298 E N 0.250 120.382 120.200 -0.114 0.000 2.097 298 E HA -0.199 4.151 4.350 0.000 0.000 0.196 298 E C 1.932 178.474 176.600 -0.097 0.000 1.000 298 E CA 1.157 57.502 56.400 -0.091 0.000 0.804 298 E CB -0.067 29.587 29.700 -0.076 0.000 0.740 298 E HN 0.352 nan 8.360 nan 0.000 0.454 299 L N -0.564 120.588 121.223 -0.118 0.000 2.599 299 L HA 0.135 4.475 4.340 0.000 0.000 0.230 299 L C 1.291 178.078 176.870 -0.139 0.000 1.141 299 L CA 0.304 55.076 54.840 -0.113 0.000 0.877 299 L CB -0.008 41.987 42.059 -0.107 0.000 1.009 299 L HN 0.308 nan 8.230 nan 0.000 0.447 300 G N 1.052 109.753 108.800 -0.166 0.000 2.143 300 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 300 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 300 G C 0.093 174.776 174.900 -0.361 0.000 0.991 300 G CA -0.190 44.787 45.100 -0.205 0.000 0.689 300 G HN 0.313 nan 8.290 nan 0.000 0.522 301 I N 1.725 122.076 120.570 -0.364 0.000 2.312 301 I HA 0.310 4.480 4.170 0.000 0.000 0.290 301 I C -1.969 173.899 176.117 -0.416 0.000 1.008 301 I CA -2.449 58.540 61.300 -0.519 0.000 1.226 301 I CB 1.624 39.447 38.000 -0.296 0.000 1.371 301 I HN -0.149 nan 8.210 nan 0.000 0.468 302 P HA 0.220 nan 4.420 nan 0.000 0.268 302 P C -0.877 176.327 177.300 -0.161 0.000 1.204 302 P CA 0.085 63.026 63.100 -0.266 0.000 0.768 302 P CB 0.572 32.131 31.700 -0.235 0.000 0.842 303 I N 2.819 123.332 120.570 -0.095 0.000 2.619 303 I HA 0.231 4.402 4.170 0.000 0.000 0.292 303 I C 0.388 176.520 176.117 0.025 0.000 1.100 303 I CA -0.764 60.525 61.300 -0.019 0.000 1.043 303 I CB 2.335 40.335 38.000 -0.001 0.000 1.239 303 I HN 0.240 nan 8.210 nan 0.000 0.420 304 K N 5.388 125.828 120.400 0.067 0.000 2.778 304 K HA 0.438 4.759 4.320 0.000 0.000 0.238 304 K C -0.960 175.751 176.600 0.185 0.000 1.233 304 K CA -0.039 56.295 56.287 0.077 0.000 1.195 304 K CB 0.567 33.095 32.500 0.047 0.000 1.743 304 K HN 0.407 nan 8.250 nan 0.000 0.418 305 F N 0.000 119.941 119.950 -0.016 0.000 2.286 305 F HA 0.000 4.527 4.527 0.000 0.000 0.279 305 F CA 0.000 57.996 58.000 -0.007 0.000 1.383 305 F CB 0.000 39.009 39.000 0.015 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574