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 1cjx_1_C DATA FIRST_RESID 4 DATA SEQUENCE YENPMGLMGF EFIEFASPTP GTLEPIFEIM GFTKVATHRS KNVHLYRQGE DATA SEQUENCE INLILNNEPN SIASYFAAEH GPSVCGMAFR VKDSQKAYNR ALELGAQPIH DATA SEQUENCE IDTGPMELNL PAIKGIGGAP LYLIDRFGEG SSIYDIDFVY LEGVERNPVG DATA SEQUENCE AGLKVIDHLT HNVYRGRMVY WANFYEKLFN FREARYFDIK GEYTGLTSKA DATA SEQUENCE MSAPDGMIRI PLNEESSKGA GQIEEFLMQF NGEGIQHVAF LTDDLVKTWD DATA SEQUENCE ALKKIGMRFM TAPPDTYYEM LEGRLPDHGE PVDQLQARGI LLDGSSVEGD DATA SEQUENCE KRLLLQIFSE TLMGPVFFEF IQRKGDDGFG EGNFKALFES IERDQVRRGV DATA SEQUENCE LAT 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.898 175.900 -0.003 0.000 1.272 4 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 4 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 5 E N 2.123 122.410 120.200 0.144 0.000 2.413 5 E HA 0.017 4.363 4.350 -0.007 0.000 0.263 5 E C -0.630 176.029 176.600 0.100 0.000 1.015 5 E CA 0.134 56.589 56.400 0.092 0.000 0.916 5 E CB 0.644 30.387 29.700 0.073 0.000 0.947 5 E HN 0.605 nan 8.360 nan 0.000 0.440 6 N N 5.215 123.962 118.700 0.078 0.000 2.841 6 N HA 0.192 4.928 4.740 -0.007 0.000 0.257 6 N C -2.140 173.420 175.510 0.084 0.000 1.396 6 N CA -1.830 51.269 53.050 0.082 0.000 0.823 6 N CB 0.964 39.486 38.487 0.059 0.000 1.162 6 N HN 0.231 nan 8.380 nan 0.000 0.503 7 P HA -0.069 nan 4.420 nan 0.000 0.222 7 P C 0.959 178.303 177.300 0.073 0.000 1.147 7 P CA 0.948 64.085 63.100 0.063 0.000 0.790 7 P CB 0.317 32.041 31.700 0.039 0.000 0.780 8 M N -2.035 117.636 119.600 0.119 0.000 2.502 8 M HA 0.238 4.715 4.480 -0.007 0.000 0.243 8 M C 1.098 177.499 176.300 0.168 0.000 1.130 8 M CA 0.734 56.129 55.300 0.158 0.000 1.055 8 M CB -0.997 31.777 32.600 0.291 0.000 1.457 8 M HN 0.073 nan 8.290 nan 0.000 0.488 9 G N 2.380 111.259 108.800 0.130 0.000 2.272 9 G HA2 -0.218 3.739 3.960 -0.007 0.000 0.280 9 G HA3 -0.218 3.739 3.960 -0.007 0.000 0.280 9 G C -0.240 174.720 174.900 0.100 0.000 1.067 9 G CA -0.265 44.899 45.100 0.107 0.000 0.902 9 G HN 0.356 nan 8.290 nan 0.000 0.500 10 L N -0.108 121.164 121.223 0.082 0.000 2.462 10 L HA 0.557 4.893 4.340 -0.007 0.000 0.272 10 L C 1.169 177.991 176.870 -0.080 0.000 1.166 10 L CA 0.796 55.639 54.840 0.004 0.000 0.880 10 L CB 0.716 42.751 42.059 -0.040 0.000 1.142 10 L HN 0.362 nan 8.230 nan 0.000 0.473 11 M N 4.150 123.673 119.600 -0.129 0.000 3.075 11 M HA 0.404 4.880 4.480 -0.007 0.000 0.340 11 M C 0.508 176.663 176.300 -0.243 0.000 1.329 11 M CA -0.145 55.055 55.300 -0.167 0.000 0.778 11 M CB 0.484 32.997 32.600 -0.145 0.000 1.389 11 M HN 0.770 nan 8.290 nan 0.000 0.499 12 G N 0.419 109.043 108.800 -0.294 0.000 2.725 12 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.220 12 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.220 12 G C -0.862 173.867 174.900 -0.286 0.000 1.357 12 G CA -1.012 43.897 45.100 -0.318 0.000 0.866 12 G HN 0.273 nan 8.290 nan 0.000 0.548 13 F N 0.794 120.697 119.950 -0.077 0.000 2.399 13 F HA 0.553 5.077 4.527 -0.006 0.000 0.342 13 F C 1.391 177.214 175.800 0.039 0.000 1.106 13 F CA 0.499 58.520 58.000 0.035 0.000 1.196 13 F CB 1.760 40.805 39.000 0.075 0.000 1.163 13 F HN 0.768 nan 8.300 nan 0.000 0.547 14 E N 2.735 123.077 120.200 0.238 0.000 2.152 14 E HA 0.159 4.505 4.350 -0.007 0.000 0.195 14 E C -0.661 176.116 176.600 0.296 0.000 0.934 14 E CA 0.757 57.257 56.400 0.166 0.000 0.869 14 E CB 0.292 30.020 29.700 0.046 0.000 0.842 14 E HN 0.327 nan 8.360 nan 0.000 0.472 15 F N -0.971 119.124 119.950 0.241 0.000 2.713 15 F HA 0.621 5.145 4.527 -0.006 0.000 0.311 15 F C -1.296 174.598 175.800 0.157 0.000 1.141 15 F CA -1.634 56.477 58.000 0.186 0.000 0.939 15 F CB 0.765 39.867 39.000 0.170 0.000 1.325 15 F HN -0.257 nan 8.300 nan 0.000 0.453 16 I N 1.620 122.499 120.570 0.515 0.000 2.509 16 I HA 0.463 4.630 4.170 -0.007 0.000 0.293 16 I C -0.643 175.630 176.117 0.259 0.000 1.020 16 I CA -0.660 60.811 61.300 0.285 0.000 1.088 16 I CB 1.638 39.693 38.000 0.090 0.000 1.267 16 I HN 0.854 nan 8.210 nan 0.000 0.430 17 E N 4.513 124.769 120.200 0.094 0.000 2.227 17 E HA 0.643 4.989 4.350 -0.007 0.000 0.268 17 E C -1.813 174.715 176.600 -0.119 0.000 0.907 17 E CA -0.429 56.035 56.400 0.107 0.000 0.786 17 E CB 1.852 31.687 29.700 0.225 0.000 1.191 17 E HN 0.293 nan 8.360 nan 0.000 0.411 18 F N 1.184 121.246 119.950 0.187 0.000 2.563 18 F HA 0.753 5.278 4.527 -0.004 0.000 0.316 18 F C -0.004 175.901 175.800 0.175 0.000 1.076 18 F CA -0.541 57.586 58.000 0.210 0.000 0.921 18 F CB 2.349 41.540 39.000 0.319 0.000 1.209 18 F HN 0.503 nan 8.300 nan 0.000 0.462 19 A N 1.235 124.265 122.820 0.349 0.000 2.594 19 A HA 0.804 5.120 4.320 -0.007 0.000 0.295 19 A C -1.299 176.418 177.584 0.221 0.000 1.071 19 A CA -0.652 51.536 52.037 0.252 0.000 0.685 19 A CB 1.988 21.111 19.000 0.205 0.000 1.285 19 A HN 0.703 nan 8.150 nan 0.000 0.405 20 S N 0.687 116.475 115.700 0.147 0.000 2.546 20 S HA 0.762 5.228 4.470 -0.007 0.000 0.274 20 S C -2.372 172.262 174.600 0.057 0.000 1.121 20 S CA -0.990 57.268 58.200 0.096 0.000 0.887 20 S CB 1.846 65.082 63.200 0.060 0.000 1.094 20 S HN 0.457 nan 8.310 nan 0.000 0.474 21 P HA 0.170 nan 4.420 nan 0.000 0.231 21 P C -0.046 177.253 177.300 -0.001 0.000 1.168 21 P CA 0.482 63.584 63.100 0.003 0.000 0.779 21 P CB -0.175 31.515 31.700 -0.017 0.000 0.844 22 T N 2.313 116.869 114.554 0.002 0.000 2.756 22 T HA 0.420 4.766 4.350 -0.007 0.000 0.290 22 T C -2.691 172.009 174.700 0.001 0.000 0.985 22 T CA -1.758 60.340 62.100 -0.003 0.000 0.955 22 T CB 1.227 70.090 68.868 -0.010 0.000 0.930 22 T HN -0.083 nan 8.240 nan 0.000 0.451 23 P HA 0.298 nan 4.420 nan 0.000 0.268 23 P C 1.048 178.346 177.300 -0.002 0.000 1.205 23 P CA 0.509 63.614 63.100 0.010 0.000 0.771 23 P CB 0.362 32.069 31.700 0.012 0.000 0.858 24 G N 1.744 110.542 108.800 -0.004 0.000 2.153 24 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.252 24 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.252 24 G C 0.688 175.559 174.900 -0.049 0.000 0.994 24 G CA 0.680 45.767 45.100 -0.022 0.000 0.698 24 G HN 0.645 nan 8.290 nan 0.000 0.521 25 T N -2.504 112.014 114.554 -0.061 0.000 3.014 25 T HA 0.431 4.777 4.350 -0.007 0.000 0.250 25 T C 2.222 176.816 174.700 -0.175 0.000 1.060 25 T CA 0.831 62.879 62.100 -0.088 0.000 1.040 25 T CB 0.146 68.983 68.868 -0.053 0.000 0.971 25 T HN 0.277 nan 8.240 nan 0.000 0.497 26 L N 0.120 121.201 121.223 -0.237 0.000 2.357 26 L HA 0.316 4.652 4.340 -0.007 0.000 0.211 26 L C 2.610 179.059 176.870 -0.701 0.000 1.075 26 L CA 0.460 54.974 54.840 -0.543 0.000 0.830 26 L CB -0.255 41.516 42.059 -0.480 0.000 0.996 26 L HN 0.100 nan 8.230 nan 0.000 0.467 27 E N 0.698 120.704 120.200 -0.323 0.000 2.033 27 E HA -0.215 4.131 4.350 -0.007 0.000 0.199 27 E C -0.678 175.820 176.600 -0.170 0.000 1.011 27 E CA 1.831 58.126 56.400 -0.175 0.000 0.815 27 E CB -1.385 28.306 29.700 -0.014 0.000 0.755 27 E HN 0.345 nan 8.360 nan 0.000 0.451 28 P HA -0.168 nan 4.420 nan 0.000 0.216 28 P C 1.077 178.271 177.300 -0.177 0.000 1.153 28 P CA 1.098 64.124 63.100 -0.124 0.000 0.858 28 P CB -0.008 31.628 31.700 -0.106 0.000 0.789 29 I N -1.659 118.725 120.570 -0.310 0.000 2.163 29 I HA -0.211 3.955 4.170 -0.007 0.000 0.243 29 I C 2.251 178.182 176.117 -0.310 0.000 1.085 29 I CA 1.519 62.613 61.300 -0.342 0.000 1.347 29 I CB -1.884 35.847 38.000 -0.449 0.000 1.044 29 I HN -0.110 nan 8.210 nan 0.000 0.408 30 F N 1.386 121.126 119.950 -0.350 0.000 2.216 30 F HA -0.133 4.389 4.527 -0.008 0.000 0.300 30 F C 2.570 178.327 175.800 -0.072 0.000 1.085 30 F CA 0.912 58.695 58.000 -0.361 0.000 1.326 30 F CB -1.036 37.560 39.000 -0.674 0.000 1.027 30 F HN 0.220 nan 8.300 nan 0.000 0.497 31 E N -0.183 120.072 120.200 0.092 0.000 2.106 31 E HA -0.164 4.182 4.350 -0.007 0.000 0.192 31 E C 2.109 178.712 176.600 0.004 0.000 0.984 31 E CA 0.876 57.320 56.400 0.074 0.000 0.806 31 E CB -0.264 29.467 29.700 0.051 0.000 0.750 31 E HN 0.225 nan 8.360 nan 0.000 0.458 32 I N 0.537 121.082 120.570 -0.041 0.000 2.614 32 I HA -0.180 3.986 4.170 -0.007 0.000 0.258 32 I C 1.847 177.903 176.117 -0.101 0.000 1.189 32 I CA 1.299 62.548 61.300 -0.086 0.000 1.462 32 I CB 0.042 37.979 38.000 -0.105 0.000 1.092 32 I HN 0.148 nan 8.210 nan 0.000 0.442 33 M N -1.012 118.571 119.600 -0.028 0.000 2.428 33 M HA 0.244 4.720 4.480 -0.007 0.000 0.239 33 M C 1.303 177.523 176.300 -0.133 0.000 1.121 33 M CA 0.632 55.927 55.300 -0.008 0.000 1.019 33 M CB 0.188 32.888 32.600 0.168 0.000 1.485 33 M HN 0.379 nan 8.290 nan 0.000 0.484 34 G N 0.932 109.651 108.800 -0.135 0.000 2.141 34 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.231 34 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.231 34 G C -0.177 174.506 174.900 -0.362 0.000 0.984 34 G CA -0.446 44.492 45.100 -0.269 0.000 0.660 34 G HN 0.367 nan 8.290 nan 0.000 0.525 35 F N 1.084 120.976 119.950 -0.097 0.000 2.377 35 F HA 0.673 5.196 4.527 -0.006 0.000 0.328 35 F C 0.937 176.762 175.800 0.042 0.000 1.094 35 F CA 0.035 57.997 58.000 -0.064 0.000 1.093 35 F CB 1.816 40.751 39.000 -0.110 0.000 1.214 35 F HN -0.036 nan 8.300 nan 0.000 0.518 36 T N 1.638 116.313 114.554 0.202 0.000 2.861 36 T HA 0.233 4.580 4.350 -0.007 0.000 0.287 36 T C -0.733 173.910 174.700 -0.094 0.000 1.003 36 T CA -1.052 61.098 62.100 0.083 0.000 0.977 36 T CB 1.572 70.431 68.868 -0.016 0.000 0.996 36 T HN 0.456 nan 8.240 nan 0.000 0.448 37 K N 2.377 122.593 120.400 -0.306 0.000 2.379 37 K HA 0.387 4.703 4.320 -0.007 0.000 0.284 37 K C -0.090 176.308 176.600 -0.337 0.000 1.044 37 K CA -0.187 55.655 56.287 -0.741 0.000 0.974 37 K CB 0.425 32.492 32.500 -0.722 0.000 0.962 37 K HN 0.366 nan 8.250 nan 0.000 0.474 38 V N 2.819 122.559 119.914 -0.289 0.000 3.539 38 V HA 0.307 4.423 4.120 -0.007 0.000 0.262 38 V C -0.334 175.754 176.094 -0.010 0.000 1.381 38 V CA 0.714 62.960 62.300 -0.090 0.000 1.060 38 V CB 0.892 32.683 31.823 -0.052 0.000 0.842 38 V HN 0.917 nan 8.190 nan 0.000 0.445 39 A N -1.054 121.704 122.820 -0.104 0.000 2.612 39 A HA 0.739 5.055 4.320 -0.007 0.000 0.293 39 A C -0.719 176.939 177.584 0.123 0.000 1.075 39 A CA -0.291 51.706 52.037 -0.066 0.000 0.680 39 A CB 1.690 20.466 19.000 -0.374 0.000 1.279 39 A HN 0.001 nan 8.150 nan 0.000 0.411 40 T N 1.525 116.188 114.554 0.182 0.000 2.824 40 T HA 0.423 4.769 4.350 -0.007 0.000 0.282 40 T C -0.202 174.533 174.700 0.058 0.000 0.993 40 T CA -0.207 62.024 62.100 0.219 0.000 0.967 40 T CB 0.551 69.534 68.868 0.192 0.000 0.960 40 T HN 0.689 nan 8.240 nan 0.000 0.441 41 H N 3.137 122.008 119.070 -0.331 0.000 2.998 41 H HA -0.008 4.544 4.556 -0.007 0.000 0.353 41 H C 1.518 176.616 175.328 -0.384 0.000 1.099 41 H CA 0.610 56.179 56.048 -0.800 0.000 1.393 41 H CB 0.752 29.982 29.762 -0.886 0.000 1.343 41 H HN 0.735 nan 8.280 nan 0.000 0.609 42 R N 1.147 121.342 120.500 -0.508 0.000 2.193 42 R HA -0.031 4.305 4.340 -0.007 0.000 0.213 42 R C 1.291 177.615 176.300 0.040 0.000 1.055 42 R CA 1.291 57.292 56.100 -0.165 0.000 0.995 42 R CB 0.140 30.320 30.300 -0.200 0.000 0.893 42 R HN 0.485 nan 8.270 nan 0.000 0.459 43 S N -1.204 114.670 115.700 0.291 0.000 2.651 43 S HA 0.268 4.734 4.470 -0.007 0.000 0.259 43 S C 0.225 174.797 174.600 -0.045 0.000 1.073 43 S CA -0.768 57.485 58.200 0.088 0.000 1.090 43 S CB 0.501 63.738 63.200 0.062 0.000 1.042 43 S HN 0.127 nan 8.310 nan 0.000 0.581 44 K N 1.580 121.830 120.400 -0.250 0.000 2.240 44 K HA 0.411 4.727 4.320 -0.007 0.000 0.237 44 K C -0.688 175.739 176.600 -0.287 0.000 1.027 44 K CA -0.762 55.276 56.287 -0.414 0.000 0.937 44 K CB 0.271 32.288 32.500 -0.806 0.000 1.171 44 K HN 0.005 nan 8.250 nan 0.000 0.479 45 N N 1.672 120.229 118.700 -0.238 0.000 3.324 45 N HA 0.095 4.831 4.740 -0.007 0.000 0.302 45 N C -1.607 173.705 175.510 -0.331 0.000 1.360 45 N CA -0.263 52.663 53.050 -0.206 0.000 1.190 45 N CB -0.070 38.380 38.487 -0.062 0.000 1.462 45 N HN 0.385 nan 8.380 nan 0.000 0.532 46 V N 0.810 120.420 119.914 -0.507 0.000 2.709 46 V HA 0.587 4.703 4.120 -0.007 0.000 0.308 46 V C -1.381 174.481 176.094 -0.386 0.000 1.062 46 V CA -0.676 61.409 62.300 -0.358 0.000 0.901 46 V CB 1.859 33.582 31.823 -0.168 0.000 1.003 46 V HN 0.370 nan 8.190 nan 0.000 0.425 47 H N 4.797 124.025 119.070 0.262 0.000 2.679 47 H HA 0.620 5.173 4.556 -0.005 0.000 0.367 47 H C -1.057 174.388 175.328 0.195 0.000 1.162 47 H CA -0.613 55.583 56.048 0.248 0.000 1.181 47 H CB 2.394 32.261 29.762 0.174 0.000 1.693 47 H HN 0.746 nan 8.280 nan 0.000 0.538 48 L N 2.371 123.635 121.223 0.068 0.000 2.296 48 L HA 0.349 4.685 4.340 -0.007 0.000 0.286 48 L C -1.559 175.108 176.870 -0.339 0.000 1.023 48 L CA -0.391 54.301 54.840 -0.246 0.000 0.812 48 L CB 0.449 42.104 42.059 -0.673 0.000 1.223 48 L HN 0.394 nan 8.230 nan 0.000 0.421 49 Y N 4.668 124.793 120.300 -0.291 0.000 2.429 49 Y HA 0.738 5.283 4.550 -0.008 0.000 0.342 49 Y C 0.008 175.794 175.900 -0.189 0.000 1.004 49 Y CA -0.462 57.471 58.100 -0.278 0.000 1.075 49 Y CB 1.803 39.910 38.460 -0.589 0.000 1.214 49 Y HN 0.614 nan 8.280 nan 0.000 0.455 50 R N 2.142 122.696 120.500 0.091 0.000 2.707 50 R HA 0.556 4.892 4.340 -0.007 0.000 0.272 50 R C -2.064 174.276 176.300 0.066 0.000 1.011 50 R CA -0.791 55.361 56.100 0.087 0.000 0.893 50 R CB 2.143 32.402 30.300 -0.068 0.000 1.233 50 R HN 0.803 nan 8.270 nan 0.000 0.464 51 Q N 2.545 122.322 119.800 -0.037 0.000 2.331 51 Q HA 0.399 4.735 4.340 -0.007 0.000 0.249 51 Q C -0.289 175.616 176.000 -0.158 0.000 0.913 51 Q CA 0.247 55.882 55.803 -0.279 0.000 0.874 51 Q CB 1.624 29.826 28.738 -0.892 0.000 1.384 51 Q HN 0.965 nan 8.270 nan 0.000 0.427 52 G N 3.331 112.062 108.800 -0.116 0.000 2.556 52 G HA2 -0.364 3.593 3.960 -0.007 0.000 0.283 52 G HA3 -0.364 3.593 3.960 -0.007 0.000 0.283 52 G C 0.246 175.141 174.900 -0.009 0.000 1.177 52 G CA 0.519 45.587 45.100 -0.054 0.000 0.978 52 G HN 0.700 nan 8.290 nan 0.000 0.554 53 E N 0.215 120.434 120.200 0.032 0.000 2.474 53 E HA 0.288 4.634 4.350 -0.007 0.000 0.195 53 E C 0.643 177.301 176.600 0.098 0.000 1.039 53 E CA -0.265 56.173 56.400 0.064 0.000 0.881 53 E CB 0.199 29.948 29.700 0.081 0.000 0.970 53 E HN 0.460 nan 8.360 nan 0.000 0.486 54 I N 2.500 123.138 120.570 0.113 0.000 2.471 54 I HA 0.035 4.201 4.170 -0.007 0.000 0.286 54 I C 0.075 176.280 176.117 0.146 0.000 1.079 54 I CA -0.065 61.349 61.300 0.191 0.000 1.398 54 I CB 0.355 38.528 38.000 0.288 0.000 1.403 54 I HN -0.048 nan 8.210 nan 0.000 0.530 55 N N 8.412 127.190 118.700 0.129 0.000 2.446 55 N HA 0.463 5.199 4.740 -0.007 0.000 0.265 55 N C -1.000 174.544 175.510 0.057 0.000 0.975 55 N CA -0.473 52.578 53.050 0.001 0.000 0.928 55 N CB 2.338 40.761 38.487 -0.106 0.000 1.160 55 N HN 0.413 nan 8.380 nan 0.000 0.495 56 L N 3.509 124.680 121.223 -0.088 0.000 2.305 56 L HA 0.569 4.905 4.340 -0.007 0.000 0.284 56 L C -0.085 176.719 176.870 -0.111 0.000 1.013 56 L CA -0.678 54.097 54.840 -0.108 0.000 0.819 56 L CB 1.486 43.177 42.059 -0.613 0.000 1.227 56 L HN 0.320 nan 8.230 nan 0.000 0.417 57 I N 4.444 125.044 120.570 0.050 0.000 2.354 57 I HA 0.304 4.470 4.170 -0.007 0.000 0.292 57 I C -0.245 176.010 176.117 0.231 0.000 0.989 57 I CA -0.380 60.943 61.300 0.038 0.000 1.188 57 I CB 2.089 39.990 38.000 -0.166 0.000 1.342 57 I HN 0.443 nan 8.210 nan 0.000 0.457 58 L N 7.331 128.721 121.223 0.279 0.000 2.255 58 L HA 0.377 4.713 4.340 -0.007 0.000 0.289 58 L C -0.383 176.652 176.870 0.275 0.000 1.046 58 L CA -0.230 54.832 54.840 0.370 0.000 0.816 58 L CB 0.359 42.712 42.059 0.489 0.000 1.197 58 L HN 0.597 nan 8.230 nan 0.000 0.427 59 N N 4.265 123.100 118.700 0.224 0.000 2.546 59 N HA 0.210 4.946 4.740 -0.007 0.000 0.238 59 N C -0.774 174.803 175.510 0.112 0.000 0.984 59 N CA -0.271 52.854 53.050 0.125 0.000 0.935 59 N CB 0.700 39.249 38.487 0.104 0.000 1.122 59 N HN 0.635 nan 8.380 nan 0.000 0.510 60 N N 1.505 120.257 118.700 0.085 0.000 2.458 60 N HA 0.018 4.754 4.740 -0.007 0.000 0.274 60 N C -0.811 174.707 175.510 0.013 0.000 1.242 60 N CA -0.360 52.734 53.050 0.073 0.000 0.904 60 N CB 0.649 39.205 38.487 0.115 0.000 1.206 60 N HN 0.533 nan 8.380 nan 0.000 0.510 61 E N 2.661 122.850 120.200 -0.019 0.000 2.299 61 E HA 0.112 4.458 4.350 -0.007 0.000 0.272 61 E C -2.271 174.301 176.600 -0.046 0.000 1.043 61 E CA -2.011 54.356 56.400 -0.054 0.000 0.895 61 E CB 0.651 30.304 29.700 -0.079 0.000 1.011 61 E HN 0.105 nan 8.360 nan 0.000 0.432 62 P HA 0.124 nan 4.420 nan 0.000 0.277 62 P C -1.016 176.237 177.300 -0.078 0.000 1.240 62 P CA -0.272 62.788 63.100 -0.066 0.000 0.798 62 P CB 0.372 32.044 31.700 -0.048 0.000 0.979 63 N N -0.751 117.867 118.700 -0.136 0.000 2.667 63 N HA -0.129 4.607 4.740 -0.007 0.000 0.263 63 N C -0.440 175.046 175.510 -0.040 0.000 1.038 63 N CA 1.137 54.106 53.050 -0.136 0.000 0.749 63 N CB -1.283 37.184 38.487 -0.033 0.000 0.892 63 N HN 0.653 nan 8.380 nan 0.000 0.546 64 S N -1.604 114.050 115.700 -0.076 0.000 2.705 64 S HA 0.575 5.041 4.470 -0.007 0.000 0.280 64 S C 1.014 175.727 174.600 0.188 0.000 1.174 64 S CA -1.124 57.122 58.200 0.077 0.000 0.823 64 S CB 1.118 64.333 63.200 0.026 0.000 1.162 64 S HN 0.049 nan 8.310 nan 0.000 0.487 65 I N 1.035 121.727 120.570 0.204 0.000 2.118 65 I HA -0.225 3.941 4.170 -0.007 0.000 0.241 65 I C 2.940 179.200 176.117 0.239 0.000 1.070 65 I CA 2.010 63.456 61.300 0.243 0.000 1.327 65 I CB -0.902 37.187 38.000 0.149 0.000 1.034 65 I HN 0.847 nan 8.210 nan 0.000 0.405 66 A N 0.890 123.799 122.820 0.148 0.000 1.902 66 A HA -0.240 4.076 4.320 -0.007 0.000 0.217 66 A C 2.505 180.177 177.584 0.147 0.000 1.181 66 A CA 2.405 54.526 52.037 0.140 0.000 0.623 66 A CB -0.876 18.179 19.000 0.092 0.000 0.818 66 A HN 0.563 nan 8.150 nan 0.000 0.443 67 S N -1.516 114.206 115.700 0.035 0.000 2.402 67 S HA -0.154 4.312 4.470 -0.007 0.000 0.229 67 S C 1.845 176.381 174.600 -0.107 0.000 1.021 67 S CA 1.322 59.481 58.200 -0.069 0.000 0.974 67 S CB -0.785 62.306 63.200 -0.181 0.000 0.800 67 S HN 0.537 nan 8.310 nan 0.000 0.484 68 Y N 0.608 120.965 120.300 0.094 0.000 2.242 68 Y HA 0.121 4.667 4.550 -0.006 0.000 0.291 68 Y C 2.142 178.093 175.900 0.084 0.000 1.137 68 Y CA 0.658 58.798 58.100 0.067 0.000 1.181 68 Y CB -0.785 37.713 38.460 0.065 0.000 0.989 68 Y HN 0.382 nan 8.280 nan 0.000 0.527 69 F N 0.295 120.341 119.950 0.161 0.000 2.146 69 F HA -0.108 4.415 4.527 -0.007 0.000 0.298 69 F C 2.288 178.136 175.800 0.080 0.000 1.096 69 F CA 1.198 59.286 58.000 0.146 0.000 1.275 69 F CB -0.437 38.672 39.000 0.181 0.000 1.008 69 F HN -0.044 nan 8.300 nan 0.000 0.480 70 A N 0.042 123.032 122.820 0.284 0.000 2.014 70 A HA 0.084 4.400 4.320 -0.007 0.000 0.218 70 A C 2.285 179.856 177.584 -0.023 0.000 1.163 70 A CA 1.202 53.324 52.037 0.142 0.000 0.652 70 A CB -1.323 17.772 19.000 0.158 0.000 0.808 70 A HN 0.445 nan 8.150 nan 0.000 0.449 71 A N -0.281 122.513 122.820 -0.042 0.000 2.014 71 A HA -0.058 4.258 4.320 -0.007 0.000 0.218 71 A C 1.911 179.389 177.584 -0.178 0.000 1.163 71 A CA 1.711 53.700 52.037 -0.082 0.000 0.652 71 A CB -0.285 18.691 19.000 -0.039 0.000 0.808 71 A HN 0.650 nan 8.150 nan 0.000 0.449 72 E N -1.041 118.967 120.200 -0.321 0.000 2.030 72 E HA -0.126 4.220 4.350 -0.007 0.000 0.189 72 E C 1.678 177.853 176.600 -0.709 0.000 0.974 72 E CA 0.941 56.990 56.400 -0.585 0.000 0.807 72 E CB -0.123 29.008 29.700 -0.948 0.000 0.771 72 E HN 0.672 nan 8.360 nan 0.000 0.451 73 H N -0.446 118.303 119.070 -0.535 0.000 2.563 73 H HA 0.266 4.818 4.556 -0.007 0.000 0.264 73 H C 1.060 176.077 175.328 -0.517 0.000 0.957 73 H CA 0.707 56.290 56.048 -0.775 0.000 1.173 73 H CB 0.687 29.680 29.762 -1.282 0.000 1.420 73 H HN 0.339 nan 8.280 nan 0.000 0.551 74 G N 1.605 110.296 108.800 -0.182 0.000 2.693 74 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.226 74 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.226 74 G C -2.512 172.406 174.900 0.029 0.000 1.354 74 G CA -0.720 44.336 45.100 -0.072 0.000 0.873 74 G HN 0.099 nan 8.290 nan 0.000 0.562 75 P HA 0.391 nan 4.420 nan 0.000 0.263 75 P C 0.118 177.569 177.300 0.251 0.000 1.195 75 P CA 1.133 64.318 63.100 0.143 0.000 0.762 75 P CB 0.901 32.656 31.700 0.091 0.000 0.799 76 S N 1.276 117.193 115.700 0.363 0.000 2.636 76 S HA 0.312 4.778 4.470 -0.007 0.000 0.266 76 S C -0.886 173.952 174.600 0.396 0.000 1.147 76 S CA -0.934 57.553 58.200 0.479 0.000 0.815 76 S CB 0.405 63.937 63.200 0.552 0.000 1.119 76 S HN 0.065 nan 8.310 nan 0.000 0.470 77 V N 2.078 122.121 119.914 0.216 0.000 2.387 77 V HA 0.211 4.328 4.120 -0.007 0.000 0.260 77 V C 1.380 177.387 176.094 -0.146 0.000 1.054 77 V CA -0.123 62.061 62.300 -0.193 0.000 0.967 77 V CB -0.123 31.531 31.823 -0.282 0.000 1.036 77 V HN 1.243 nan 8.190 nan 0.000 0.481 78 C N 2.207 121.337 119.300 -0.283 0.000 2.906 78 C HA 0.701 5.157 4.460 -0.007 0.000 0.274 78 C C 0.873 175.589 174.990 -0.457 0.000 1.257 78 C CA -0.062 58.536 59.018 -0.701 0.000 1.695 78 C CB -1.338 26.120 27.740 -0.469 0.000 1.958 78 C HN 0.857 nan 8.230 nan 0.000 0.619 79 G N 0.127 108.817 108.800 -0.182 0.000 2.646 79 G HA2 0.606 4.562 3.960 -0.007 0.000 0.291 79 G HA3 0.606 4.562 3.960 -0.007 0.000 0.291 79 G C -1.751 173.212 174.900 0.104 0.000 1.445 79 G CA -0.421 44.706 45.100 0.044 0.000 0.814 79 G HN 0.403 nan 8.290 nan 0.000 0.495 80 M N 1.001 120.686 119.600 0.141 0.000 2.284 80 M HA 0.687 5.164 4.480 -0.007 0.000 0.281 80 M C -1.390 174.907 176.300 -0.005 0.000 1.083 80 M CA -0.656 54.687 55.300 0.072 0.000 0.965 80 M CB 1.942 34.559 32.600 0.028 0.000 1.717 80 M HN 1.089 nan 8.290 nan 0.000 0.479 81 A N 4.325 127.023 122.820 -0.204 0.000 2.318 81 A HA 0.834 5.150 4.320 -0.007 0.000 0.317 81 A C -1.617 175.965 177.584 -0.003 0.000 1.159 81 A CA -0.433 51.410 52.037 -0.325 0.000 0.799 81 A CB 0.664 18.895 19.000 -1.283 0.000 1.194 81 A HN 0.683 nan 8.150 nan 0.000 0.479 82 F N 0.971 120.896 119.950 -0.041 0.000 2.399 82 F HA 0.507 5.029 4.527 -0.007 0.000 0.328 82 F C 1.079 176.840 175.800 -0.064 0.000 1.084 82 F CA -1.038 56.917 58.000 -0.074 0.000 1.053 82 F CB 1.236 40.179 39.000 -0.095 0.000 1.209 82 F HN 0.543 nan 8.300 nan 0.000 0.502 83 R N 1.325 121.854 120.500 0.049 0.000 2.390 83 R HA 0.598 4.934 4.340 -0.007 0.000 0.291 83 R C -0.832 175.476 176.300 0.013 0.000 1.070 83 R CA -0.554 55.491 56.100 -0.092 0.000 1.014 83 R CB 1.236 31.227 30.300 -0.516 0.000 1.007 83 R HN 0.511 nan 8.270 nan 0.000 0.466 84 V N -0.588 119.419 119.914 0.156 0.000 3.074 84 V HA 0.352 4.468 4.120 -0.007 0.000 0.314 84 V C 0.947 177.222 176.094 0.302 0.000 1.117 84 V CA -1.063 61.361 62.300 0.207 0.000 1.014 84 V CB 2.150 34.115 31.823 0.237 0.000 1.057 84 V HN 0.751 nan 8.190 nan 0.000 0.438 85 K N 0.044 120.587 120.400 0.238 0.000 2.001 85 K HA -0.043 4.273 4.320 -0.007 0.000 0.208 85 K C 0.358 177.063 176.600 0.175 0.000 1.048 85 K CA 1.806 58.228 56.287 0.225 0.000 0.932 85 K CB 0.104 32.697 32.500 0.156 0.000 0.715 85 K HN 0.922 nan 8.250 nan 0.000 0.437 86 D N -0.268 120.223 120.400 0.153 0.000 2.505 86 D HA 0.150 4.786 4.640 -0.007 0.000 0.250 86 D C -0.163 176.222 176.300 0.142 0.000 1.164 86 D CA -0.157 53.917 54.000 0.124 0.000 0.870 86 D CB 1.989 42.846 40.800 0.095 0.000 1.160 86 D HN 0.024 nan 8.370 nan 0.000 0.549 87 S N 2.649 118.434 115.700 0.141 0.000 2.382 87 S HA -0.183 4.283 4.470 -0.007 0.000 0.228 87 S C 1.754 176.450 174.600 0.160 0.000 1.027 87 S CA 1.119 59.410 58.200 0.151 0.000 0.991 87 S CB 0.134 63.402 63.200 0.112 0.000 0.823 87 S HN 0.575 nan 8.310 nan 0.000 0.469 88 Q N 0.963 120.839 119.800 0.128 0.000 2.030 88 Q HA -0.120 4.216 4.340 -0.007 0.000 0.204 88 Q C 2.263 178.354 176.000 0.152 0.000 0.986 88 Q CA 1.375 57.264 55.803 0.144 0.000 0.843 88 Q CB -0.145 28.653 28.738 0.100 0.000 0.904 88 Q HN 0.454 nan 8.270 nan 0.000 0.420 89 K N 0.030 120.498 120.400 0.113 0.000 2.032 89 K HA -0.142 4.174 4.320 -0.007 0.000 0.209 89 K C 2.093 178.749 176.600 0.092 0.000 1.048 89 K CA 1.275 57.615 56.287 0.087 0.000 0.927 89 K CB -0.228 32.315 32.500 0.072 0.000 0.712 89 K HN 0.158 nan 8.250 nan 0.000 0.441 90 A N 0.718 123.616 122.820 0.130 0.000 1.929 90 A HA -0.171 4.145 4.320 -0.007 0.000 0.216 90 A C 2.067 179.736 177.584 0.141 0.000 1.176 90 A CA 1.033 53.149 52.037 0.131 0.000 0.628 90 A CB -0.625 18.489 19.000 0.190 0.000 0.816 90 A HN 0.373 nan 8.150 nan 0.000 0.444 91 Y N 1.287 121.618 120.300 0.053 0.000 2.163 91 Y HA -0.195 4.351 4.550 -0.006 0.000 0.288 91 Y C 2.093 177.999 175.900 0.009 0.000 1.136 91 Y CA 1.970 60.092 58.100 0.037 0.000 1.147 91 Y CB -0.653 37.841 38.460 0.058 0.000 0.987 91 Y HN 0.463 nan 8.280 nan 0.000 0.509 92 N N -0.325 118.380 118.700 0.008 0.000 2.104 92 N HA -0.232 4.504 4.740 -0.007 0.000 0.190 92 N C 2.006 177.440 175.510 -0.127 0.000 1.024 92 N CA 1.160 54.154 53.050 -0.094 0.000 0.853 92 N CB -0.273 38.213 38.487 -0.003 0.000 1.008 92 N HN 0.268 nan 8.380 nan 0.000 0.424 93 R N 1.062 121.512 120.500 -0.084 0.000 2.081 93 R HA -0.071 4.265 4.340 -0.007 0.000 0.235 93 R C 2.132 178.329 176.300 -0.171 0.000 1.131 93 R CA 1.385 57.423 56.100 -0.104 0.000 0.960 93 R CB -0.162 30.091 30.300 -0.078 0.000 0.856 93 R HN 0.177 nan 8.270 nan 0.000 0.436 94 A N 0.892 123.588 122.820 -0.207 0.000 1.898 94 A HA -0.091 4.225 4.320 -0.007 0.000 0.216 94 A C 2.165 179.595 177.584 -0.258 0.000 1.181 94 A CA 1.180 53.055 52.037 -0.270 0.000 0.620 94 A CB -0.477 18.372 19.000 -0.253 0.000 0.819 94 A HN 0.347 nan 8.150 nan 0.000 0.442 95 L N -0.824 120.221 121.223 -0.296 0.000 2.056 95 L HA -0.195 4.141 4.340 -0.007 0.000 0.207 95 L C 2.500 179.265 176.870 -0.176 0.000 1.078 95 L CA 1.627 56.313 54.840 -0.256 0.000 0.749 95 L CB -0.728 41.135 42.059 -0.327 0.000 0.901 95 L HN 0.437 nan 8.230 nan 0.000 0.433 96 E N 0.388 120.494 120.200 -0.156 0.000 2.110 96 E HA -0.187 4.159 4.350 -0.007 0.000 0.193 96 E C 2.024 178.552 176.600 -0.119 0.000 0.988 96 E CA 0.997 57.327 56.400 -0.116 0.000 0.804 96 E CB -0.077 29.566 29.700 -0.095 0.000 0.745 96 E HN 0.453 nan 8.360 nan 0.000 0.458 97 L N -0.626 120.506 121.223 -0.151 0.000 2.612 97 L HA 0.141 4.477 4.340 -0.007 0.000 0.230 97 L C 1.228 178.000 176.870 -0.163 0.000 1.140 97 L CA 0.364 55.108 54.840 -0.160 0.000 0.896 97 L CB 0.189 42.124 42.059 -0.206 0.000 1.065 97 L HN 0.370 nan 8.230 nan 0.000 0.447 98 G N -0.648 108.065 108.800 -0.144 0.000 2.184 98 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.206 98 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.206 98 G C 0.432 175.266 174.900 -0.110 0.000 0.995 98 G CA -0.137 44.893 45.100 -0.115 0.000 0.651 98 G HN 0.440 nan 8.290 nan 0.000 0.511 99 A N -0.148 122.583 122.820 -0.149 0.000 2.406 99 A HA 0.611 4.928 4.320 -0.007 0.000 0.243 99 A C 0.536 178.092 177.584 -0.048 0.000 1.082 99 A CA 0.920 52.900 52.037 -0.095 0.000 0.786 99 A CB 0.382 19.304 19.000 -0.130 0.000 1.029 99 A HN 0.686 nan 8.150 nan 0.000 0.495 100 Q N 1.498 121.311 119.800 0.023 0.000 2.290 100 Q HA 0.399 4.735 4.340 -0.007 0.000 0.259 100 Q C -2.446 173.593 176.000 0.065 0.000 0.941 100 Q CA -2.201 53.625 55.803 0.039 0.000 0.912 100 Q CB 1.369 30.149 28.738 0.069 0.000 1.244 100 Q HN 0.547 nan 8.270 nan 0.000 0.441 101 P HA 0.172 nan 4.420 nan 0.000 0.274 101 P C -0.799 176.587 177.300 0.143 0.000 1.231 101 P CA 0.079 63.269 63.100 0.151 0.000 0.790 101 P CB 1.076 32.879 31.700 0.172 0.000 0.951 102 I N 2.209 122.869 120.570 0.150 0.000 2.447 102 I HA 0.214 4.380 4.170 -0.007 0.000 0.287 102 I C 0.503 176.686 176.117 0.109 0.000 1.023 102 I CA -0.742 60.618 61.300 0.100 0.000 1.083 102 I CB 1.439 39.451 38.000 0.020 0.000 1.245 102 I HN 0.438 nan 8.210 nan 0.000 0.434 103 H N 7.956 127.059 119.070 0.054 0.000 2.562 103 H HA 0.494 5.046 4.556 -0.006 0.000 0.314 103 H C -1.234 174.124 175.328 0.051 0.000 1.079 103 H CA -0.281 55.798 56.048 0.051 0.000 1.349 103 H CB 1.282 31.076 29.762 0.053 0.000 1.432 103 H HN 0.485 nan 8.280 nan 0.000 0.479 104 I N 5.549 125.733 120.570 -0.644 0.000 2.406 104 I HA 0.079 4.246 4.170 -0.007 0.000 0.290 104 I C 0.010 175.811 176.117 -0.526 0.000 0.999 104 I CA -0.822 60.250 61.300 -0.380 0.000 1.124 104 I CB 1.688 39.636 38.000 -0.087 0.000 1.289 104 I HN 0.518 nan 8.210 nan 0.000 0.441 105 D N 4.740 125.001 120.400 -0.232 0.000 2.372 105 D HA 0.289 4.925 4.640 -0.007 0.000 0.243 105 D C 0.112 176.393 176.300 -0.032 0.000 1.121 105 D CA 0.387 54.359 54.000 -0.046 0.000 0.898 105 D CB 1.709 42.551 40.800 0.071 0.000 1.202 105 D HN 0.582 nan 8.370 nan 0.000 0.428 106 T N -2.234 112.329 114.554 0.015 0.000 2.883 106 T HA 0.615 4.961 4.350 -0.007 0.000 0.301 106 T C 0.185 174.907 174.700 0.038 0.000 1.158 106 T CA -1.011 61.104 62.100 0.026 0.000 1.007 106 T CB 1.847 70.734 68.868 0.032 0.000 1.186 106 T HN 0.282 nan 8.240 nan 0.000 0.499 107 G N 0.667 109.494 108.800 0.044 0.000 2.537 107 G HA2 0.646 4.602 3.960 -0.007 0.000 0.297 107 G HA3 0.646 4.602 3.960 -0.007 0.000 0.297 107 G C -2.695 172.221 174.900 0.026 0.000 1.310 107 G CA -1.870 43.251 45.100 0.035 0.000 1.027 107 G HN 0.686 nan 8.290 nan 0.000 0.505 108 P HA 0.074 nan 4.420 nan 0.000 0.260 108 P C 0.281 177.582 177.300 0.002 0.000 1.185 108 P CA 0.320 63.427 63.100 0.012 0.000 0.763 108 P CB 0.398 32.104 31.700 0.009 0.000 0.776 109 M N -0.584 119.018 119.600 0.003 0.000 2.872 109 M HA -0.192 4.284 4.480 -0.007 0.000 0.200 109 M C -0.177 176.114 176.300 -0.015 0.000 0.582 109 M CA 1.173 56.470 55.300 -0.005 0.000 0.706 109 M CB -2.569 30.026 32.600 -0.009 0.000 2.560 109 M HN 0.453 nan 8.290 nan 0.000 0.476 110 E N -0.074 120.120 120.200 -0.009 0.000 2.239 110 E HA 0.738 5.084 4.350 -0.007 0.000 0.261 110 E C 0.074 176.673 176.600 -0.002 0.000 1.016 110 E CA -0.974 55.413 56.400 -0.020 0.000 0.882 110 E CB 1.375 31.071 29.700 -0.006 0.000 1.190 110 E HN 0.290 nan 8.360 nan 0.000 0.415 111 L N 1.712 122.934 121.223 -0.002 0.000 2.436 111 L HA 0.136 4.472 4.340 -0.007 0.000 0.265 111 L C 0.540 177.423 176.870 0.020 0.000 1.168 111 L CA -0.329 54.516 54.840 0.009 0.000 0.815 111 L CB 0.223 42.286 42.059 0.006 0.000 1.109 111 L HN 0.423 nan 8.230 nan 0.000 0.462 112 N N 3.391 122.102 118.700 0.018 0.000 3.083 112 N HA 0.204 4.940 4.740 -0.007 0.000 0.260 112 N C -0.770 174.741 175.510 0.002 0.000 1.163 112 N CA -0.276 52.781 53.050 0.012 0.000 1.060 112 N CB -0.150 38.349 38.487 0.019 0.000 1.345 112 N HN 0.419 nan 8.380 nan 0.000 0.515 113 L N 3.363 124.608 121.223 0.037 0.000 2.477 113 L HA 0.248 4.584 4.340 -0.007 0.000 0.272 113 L C -1.500 175.394 176.870 0.040 0.000 1.157 113 L CA -1.257 53.634 54.840 0.084 0.000 0.889 113 L CB -0.006 42.175 42.059 0.203 0.000 1.158 113 L HN 0.254 nan 8.230 nan 0.000 0.473 114 P HA 0.472 nan 4.420 nan 0.000 0.276 114 P C -1.029 176.220 177.300 -0.086 0.000 1.244 114 P CA -0.400 62.516 63.100 -0.307 0.000 0.801 114 P CB 1.894 33.202 31.700 -0.653 0.000 1.006 115 A N 1.787 124.561 122.820 -0.077 0.000 2.594 115 A HA 0.690 5.006 4.320 -0.007 0.000 0.296 115 A C -0.629 177.026 177.584 0.118 0.000 1.061 115 A CA -0.729 51.279 52.037 -0.048 0.000 0.689 115 A CB 0.887 19.693 19.000 -0.324 0.000 1.280 115 A HN 0.596 nan 8.150 nan 0.000 0.406 116 I N -1.668 118.957 120.570 0.092 0.000 2.957 116 I HA 0.636 4.802 4.170 -0.007 0.000 0.310 116 I C -0.242 175.931 176.117 0.093 0.000 1.063 116 I CA -1.109 60.270 61.300 0.132 0.000 1.033 116 I CB 1.889 39.982 38.000 0.155 0.000 1.230 116 I HN 0.516 nan 8.210 nan 0.000 0.447 117 K N 1.937 122.415 120.400 0.130 0.000 2.350 117 K HA 0.496 4.812 4.320 -0.007 0.000 0.279 117 K C 0.090 176.811 176.600 0.202 0.000 1.027 117 K CA 0.038 56.406 56.287 0.134 0.000 0.969 117 K CB 1.270 33.858 32.500 0.148 0.000 0.954 117 K HN 0.910 nan 8.250 nan 0.000 0.474 118 G N 1.836 110.702 108.800 0.111 0.000 3.257 118 G HA2 0.299 4.255 3.960 -0.007 0.000 0.205 118 G HA3 0.299 4.255 3.960 -0.007 0.000 0.205 118 G C -0.878 173.997 174.900 -0.041 0.000 1.234 118 G CA -0.845 44.269 45.100 0.023 0.000 0.918 118 G HN 0.550 nan 8.290 nan 0.000 0.602 119 I N 1.570 121.862 120.570 -0.463 0.000 2.943 119 I HA 0.299 4.465 4.170 -0.007 0.000 0.296 119 I C 1.514 177.506 176.117 -0.209 0.000 1.220 119 I CA 1.652 62.490 61.300 -0.769 0.000 1.409 119 I CB 0.138 37.301 38.000 -1.395 0.000 1.374 119 I HN 1.469 nan 8.210 nan 0.000 0.545 120 G N 4.580 113.394 108.800 0.024 0.000 2.187 120 G HA2 -0.119 3.837 3.960 -0.007 0.000 0.261 120 G HA3 -0.119 3.837 3.960 -0.007 0.000 0.261 120 G C 1.242 176.325 174.900 0.305 0.000 1.000 120 G CA 0.664 45.876 45.100 0.187 0.000 0.718 120 G HN 2.166 nan 8.290 nan 0.000 0.519 121 G N -1.572 107.374 108.800 0.244 0.000 2.234 121 G HA2 0.184 4.140 3.960 -0.007 0.000 0.235 121 G HA3 0.184 4.140 3.960 -0.007 0.000 0.235 121 G C 0.948 175.958 174.900 0.183 0.000 0.997 121 G CA 1.119 46.366 45.100 0.245 0.000 0.623 121 G HN 2.292 nan 8.290 nan 0.000 0.514 122 A N 1.735 124.626 122.820 0.118 0.000 2.548 122 A HA 0.568 4.884 4.320 -0.007 0.000 0.247 122 A C -1.382 176.132 177.584 -0.118 0.000 1.067 122 A CA -0.087 51.856 52.037 -0.156 0.000 0.757 122 A CB -0.046 18.780 19.000 -0.291 0.000 0.996 122 A HN 0.241 nan 8.150 nan 0.000 0.504 123 P HA 0.138 nan 4.420 nan 0.000 0.267 123 P C -0.548 176.597 177.300 -0.258 0.000 1.200 123 P CA 0.111 63.065 63.100 -0.244 0.000 0.772 123 P CB 0.452 31.884 31.700 -0.447 0.000 0.855 124 L N 4.304 125.395 121.223 -0.219 0.000 2.318 124 L HA 0.402 4.738 4.340 -0.007 0.000 0.277 124 L C -0.938 175.824 176.870 -0.181 0.000 1.008 124 L CA -0.816 53.908 54.840 -0.194 0.000 0.846 124 L CB 0.187 42.185 42.059 -0.101 0.000 1.220 124 L HN 0.298 nan 8.230 nan 0.000 0.423 125 Y N 4.725 124.945 120.300 -0.133 0.000 2.301 125 Y HA 0.360 4.906 4.550 -0.006 0.000 0.325 125 Y C -0.195 175.677 175.900 -0.046 0.000 1.203 125 Y CA -0.706 57.348 58.100 -0.077 0.000 1.255 125 Y CB 1.029 39.412 38.460 -0.128 0.000 1.232 125 Y HN 0.337 nan 8.280 nan 0.000 0.501 126 L N 5.060 126.410 121.223 0.212 0.000 2.337 126 L HA 0.352 4.688 4.340 -0.007 0.000 0.269 126 L C -0.960 176.023 176.870 0.188 0.000 1.018 126 L CA -0.774 54.198 54.840 0.220 0.000 0.876 126 L CB 0.265 42.481 42.059 0.262 0.000 1.236 126 L HN 0.480 nan 8.230 nan 0.000 0.436 127 I N 2.965 123.642 120.570 0.178 0.000 2.354 127 I HA 0.279 4.446 4.170 -0.007 0.000 0.292 127 I C 0.592 176.884 176.117 0.293 0.000 0.989 127 I CA -0.356 61.054 61.300 0.184 0.000 1.188 127 I CB 1.671 39.753 38.000 0.138 0.000 1.342 127 I HN 0.496 nan 8.210 nan 0.000 0.457 128 D N 4.396 124.959 120.400 0.272 0.000 2.479 128 D HA 0.050 4.686 4.640 -0.007 0.000 0.218 128 D C 0.609 176.965 176.300 0.093 0.000 1.177 128 D CA -0.269 53.922 54.000 0.318 0.000 0.830 128 D CB 0.300 41.212 40.800 0.187 0.000 1.014 128 D HN 0.435 nan 8.370 nan 0.000 0.503 129 R N 0.993 121.571 120.500 0.130 0.000 2.310 129 R HA 0.498 4.834 4.340 -0.007 0.000 0.316 129 R C -1.453 174.900 176.300 0.089 0.000 1.004 129 R CA -0.696 55.374 56.100 -0.050 0.000 0.900 129 R CB 0.091 30.379 30.300 -0.020 0.000 1.152 129 R HN 0.030 nan 8.270 nan 0.000 0.513 130 F N 1.457 121.438 119.950 0.053 0.000 2.715 130 F HA 0.817 5.340 4.527 -0.007 0.000 0.318 130 F C 0.568 176.419 175.800 0.084 0.000 1.141 130 F CA -0.434 57.616 58.000 0.083 0.000 0.950 130 F CB 0.351 39.413 39.000 0.104 0.000 1.374 130 F HN 0.649 nan 8.300 nan 0.000 0.477 131 G N 0.712 109.722 108.800 0.350 0.000 2.556 131 G HA2 -0.140 3.816 3.960 -0.007 0.000 0.283 131 G HA3 -0.140 3.816 3.960 -0.007 0.000 0.283 131 G C -0.062 174.900 174.900 0.104 0.000 1.177 131 G CA 0.501 45.735 45.100 0.222 0.000 0.978 131 G HN 0.897 nan 8.290 nan 0.000 0.554 132 E N 1.104 121.333 120.200 0.049 0.000 4.034 132 E HA 0.530 4.876 4.350 -0.007 0.000 0.297 132 E C 1.555 178.159 176.600 0.006 0.000 1.372 132 E CA 0.771 57.191 56.400 0.033 0.000 1.555 132 E CB -0.452 29.265 29.700 0.028 0.000 1.488 132 E HN 2.096 nan 8.360 nan 0.000 0.782 133 G N 0.426 109.230 108.800 0.006 0.000 2.596 133 G HA2 -0.277 3.680 3.960 -0.007 0.000 0.295 133 G HA3 -0.277 3.680 3.960 -0.007 0.000 0.295 133 G C -0.276 174.637 174.900 0.022 0.000 1.240 133 G CA 0.385 45.486 45.100 0.003 0.000 0.985 133 G HN 0.401 nan 8.290 nan 0.000 0.555 134 S N 0.819 116.530 115.700 0.018 0.000 2.448 134 S HA 0.640 5.106 4.470 -0.007 0.000 0.320 134 S C 0.622 175.245 174.600 0.038 0.000 1.071 134 S CA 0.263 58.489 58.200 0.043 0.000 1.113 134 S CB 1.295 64.516 63.200 0.036 0.000 0.972 134 S HN 1.440 nan 8.310 nan 0.000 0.465 135 S N 3.230 118.981 115.700 0.085 0.000 2.617 135 S HA 0.232 4.698 4.470 -0.007 0.000 0.255 135 S C 1.709 176.286 174.600 -0.038 0.000 1.318 135 S CA -0.603 57.639 58.200 0.069 0.000 0.978 135 S CB -0.139 63.196 63.200 0.224 0.000 0.961 135 S HN 0.756 nan 8.310 nan 0.000 0.582 136 I N -1.638 118.790 120.570 -0.238 0.000 2.361 136 I HA -0.141 4.025 4.170 -0.007 0.000 0.251 136 I C 1.796 177.770 176.117 -0.239 0.000 1.133 136 I CA 1.302 62.432 61.300 -0.284 0.000 1.413 136 I CB -0.730 37.061 38.000 -0.349 0.000 1.073 136 I HN 0.658 nan 8.210 nan 0.000 0.424 137 Y N 2.073 122.414 120.300 0.069 0.000 2.242 137 Y HA -0.146 4.401 4.550 -0.005 0.000 0.291 137 Y C 2.358 178.272 175.900 0.023 0.000 1.137 137 Y CA 1.213 59.290 58.100 -0.038 0.000 1.181 137 Y CB -1.075 37.240 38.460 -0.241 0.000 0.989 137 Y HN 0.214 nan 8.280 nan 0.000 0.527 138 D N 0.281 120.817 120.400 0.228 0.000 2.144 138 D HA -0.139 4.497 4.640 -0.007 0.000 0.199 138 D C 2.077 178.443 176.300 0.109 0.000 0.984 138 D CA 1.473 55.608 54.000 0.225 0.000 0.834 138 D CB -0.183 40.733 40.800 0.193 0.000 0.955 138 D HN 0.388 nan 8.370 nan 0.000 0.465 139 I N 0.818 121.422 120.570 0.056 0.000 2.429 139 I HA -0.137 4.029 4.170 -0.007 0.000 0.247 139 I C 1.614 177.704 176.117 -0.045 0.000 1.099 139 I CA 0.793 62.097 61.300 0.007 0.000 1.422 139 I CB 0.094 38.090 38.000 -0.007 0.000 1.112 139 I HN -0.230 nan 8.210 nan 0.000 0.430 140 D N 0.096 120.469 120.400 -0.046 0.000 2.289 140 D HA 0.081 4.717 4.640 -0.007 0.000 0.207 140 D C 0.309 176.315 176.300 -0.490 0.000 0.966 140 D CA 0.851 54.690 54.000 -0.268 0.000 0.868 140 D CB 0.275 40.929 40.800 -0.242 0.000 0.943 140 D HN 0.086 nan 8.370 nan 0.000 0.514 141 F N -0.304 119.456 119.950 -0.317 0.000 2.572 141 F HA 0.440 4.963 4.527 -0.007 0.000 0.342 141 F C 0.196 175.828 175.800 -0.281 0.000 1.064 141 F CA -1.114 56.687 58.000 -0.331 0.000 1.008 141 F CB 1.550 40.359 39.000 -0.318 0.000 1.303 141 F HN -0.466 nan 8.300 nan 0.000 0.492 142 V N 1.988 121.872 119.914 -0.049 0.000 2.409 142 V HA 0.265 4.381 4.120 -0.007 0.000 0.290 142 V C -0.985 175.091 176.094 -0.030 0.000 1.017 142 V CA -0.971 61.310 62.300 -0.033 0.000 0.841 142 V CB 0.729 32.551 31.823 -0.003 0.000 1.003 142 V HN 0.475 nan 8.190 nan 0.000 0.426 143 Y N 4.390 124.729 120.300 0.064 0.000 2.597 143 Y HA 0.164 4.710 4.550 -0.007 0.000 0.336 143 Y C 0.845 176.756 175.900 0.018 0.000 1.216 143 Y CA 0.079 58.198 58.100 0.031 0.000 1.463 143 Y CB 0.353 38.818 38.460 0.010 0.000 1.303 143 Y HN 0.425 nan 8.280 nan 0.000 0.576 144 L N 2.596 123.915 121.223 0.160 0.000 2.456 144 L HA 0.039 4.375 4.340 -0.007 0.000 0.272 144 L C 0.525 177.440 176.870 0.075 0.000 1.189 144 L CA -0.278 54.612 54.840 0.083 0.000 0.846 144 L CB 0.298 42.380 42.059 0.038 0.000 1.111 144 L HN 0.611 nan 8.230 nan 0.000 0.475 145 E N 1.859 122.088 120.200 0.050 0.000 2.498 145 E HA 0.136 4.482 4.350 -0.007 0.000 0.252 145 E C 1.092 177.703 176.600 0.018 0.000 1.025 145 E CA 1.043 57.463 56.400 0.034 0.000 0.938 145 E CB 0.082 29.797 29.700 0.024 0.000 0.947 145 E HN 0.711 nan 8.360 nan 0.000 0.478 146 G N 2.934 111.740 108.800 0.010 0.000 2.328 146 G HA2 -0.324 3.633 3.960 -0.007 0.000 0.256 146 G HA3 -0.324 3.633 3.960 -0.007 0.000 0.256 146 G C 0.398 175.291 174.900 -0.012 0.000 1.014 146 G CA 0.157 45.254 45.100 -0.004 0.000 0.620 146 G HN 0.598 nan 8.290 nan 0.000 0.530 147 V N 1.586 121.498 119.914 -0.005 0.000 2.872 147 V HA 0.368 4.484 4.120 -0.007 0.000 0.307 147 V C 1.013 177.086 176.094 -0.034 0.000 1.072 147 V CA 0.499 62.789 62.300 -0.016 0.000 1.148 147 V CB 1.493 33.312 31.823 -0.006 0.000 0.954 147 V HN 0.589 nan 8.190 nan 0.000 0.490 148 E N 3.442 123.616 120.200 -0.043 0.000 2.366 148 E HA 0.053 4.399 4.350 -0.007 0.000 0.266 148 E C 0.784 177.343 176.600 -0.069 0.000 1.015 148 E CA 0.416 56.781 56.400 -0.059 0.000 0.906 148 E CB 0.536 30.203 29.700 -0.054 0.000 0.979 148 E HN 0.448 nan 8.360 nan 0.000 0.443 149 R N 3.178 123.612 120.500 -0.110 0.000 2.275 149 R HA 0.172 4.508 4.340 -0.007 0.000 0.199 149 R C -0.085 176.154 176.300 -0.100 0.000 0.989 149 R CA 0.469 56.483 56.100 -0.144 0.000 1.016 149 R CB 0.305 30.384 30.300 -0.368 0.000 0.918 149 R HN 0.451 nan 8.270 nan 0.000 0.473 150 N N 1.270 119.918 118.700 -0.085 0.000 2.813 150 N HA 0.182 4.918 4.740 -0.007 0.000 0.282 150 N C -2.699 172.772 175.510 -0.065 0.000 1.748 150 N CA -1.032 51.978 53.050 -0.066 0.000 0.860 150 N CB 1.492 39.946 38.487 -0.056 0.000 1.204 150 N HN 0.021 nan 8.380 nan 0.000 0.490 151 P HA 0.073 nan 4.420 nan 0.000 0.269 151 P C 1.075 178.316 177.300 -0.097 0.000 1.209 151 P CA -0.223 62.830 63.100 -0.079 0.000 0.776 151 P CB 1.920 33.572 31.700 -0.080 0.000 0.876 152 V N 1.715 121.571 119.914 -0.097 0.000 2.725 152 V HA 0.053 4.169 4.120 -0.007 0.000 0.247 152 V C 1.804 177.806 176.094 -0.153 0.000 1.058 152 V CA 1.953 64.190 62.300 -0.106 0.000 1.080 152 V CB -1.212 30.564 31.823 -0.077 0.000 0.713 152 V HN 1.065 nan 8.190 nan 0.000 0.465 153 G N 0.782 109.487 108.800 -0.158 0.000 2.622 153 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.307 153 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.307 153 G C 0.803 175.596 174.900 -0.179 0.000 1.226 153 G CA 0.530 45.508 45.100 -0.202 0.000 0.997 153 G HN 1.276 nan 8.290 nan 0.000 0.551 154 A N 0.218 122.902 122.820 -0.226 0.000 2.545 154 A HA 0.646 4.962 4.320 -0.007 0.000 0.277 154 A C 2.098 179.599 177.584 -0.138 0.000 1.301 154 A CA 1.475 53.408 52.037 -0.173 0.000 0.935 154 A CB -0.647 18.227 19.000 -0.210 0.000 1.093 154 A HN 2.883 nan 8.150 nan 0.000 0.519 155 G N -0.704 108.015 108.800 -0.135 0.000 2.157 155 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.248 155 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.248 155 G C 0.106 174.965 174.900 -0.068 0.000 0.979 155 G CA 0.146 45.195 45.100 -0.084 0.000 0.650 155 G HN 0.486 nan 8.290 nan 0.000 0.529 156 L N 0.349 121.497 121.223 -0.126 0.000 2.410 156 L HA 0.299 4.635 4.340 -0.007 0.000 0.273 156 L C 1.705 178.552 176.870 -0.038 0.000 1.152 156 L CA -0.162 54.649 54.840 -0.049 0.000 0.855 156 L CB 0.628 42.601 42.059 -0.144 0.000 1.129 156 L HN 0.081 nan 8.230 nan 0.000 0.463 157 K N 2.874 123.304 120.400 0.049 0.000 2.102 157 K HA 0.187 4.503 4.320 -0.007 0.000 0.206 157 K C 0.251 176.907 176.600 0.094 0.000 1.031 157 K CA 0.807 57.124 56.287 0.051 0.000 0.962 157 K CB 0.433 32.968 32.500 0.058 0.000 0.811 157 K HN 0.559 nan 8.250 nan 0.000 0.453 158 V N -1.271 118.730 119.914 0.146 0.000 3.130 158 V HA 0.459 4.575 4.120 -0.007 0.000 0.310 158 V C -0.419 175.811 176.094 0.227 0.000 1.158 158 V CA -1.249 61.156 62.300 0.175 0.000 1.029 158 V CB 1.678 33.587 31.823 0.144 0.000 1.057 158 V HN 0.069 nan 8.190 nan 0.000 0.436 159 I N 1.858 122.536 120.570 0.181 0.000 2.436 159 I HA 0.172 4.338 4.170 -0.007 0.000 0.289 159 I C 1.137 177.223 176.117 -0.052 0.000 1.083 159 I CA 0.445 61.729 61.300 -0.026 0.000 1.372 159 I CB 0.713 38.479 38.000 -0.389 0.000 1.408 159 I HN 0.985 nan 8.210 nan 0.000 0.516 160 D N 5.363 125.715 120.400 -0.080 0.000 2.162 160 D HA -0.046 4.590 4.640 -0.007 0.000 0.205 160 D C 0.368 176.782 176.300 0.190 0.000 0.964 160 D CA 1.054 55.093 54.000 0.065 0.000 0.847 160 D CB 0.409 41.256 40.800 0.079 0.000 0.988 160 D HN 0.678 nan 8.370 nan 0.000 0.480 161 H N -2.247 116.792 119.070 -0.052 0.000 2.935 161 H HA 0.432 4.984 4.556 -0.006 0.000 0.297 161 H C -1.708 173.500 175.328 -0.200 0.000 1.423 161 H CA -1.072 54.992 56.048 0.026 0.000 1.161 161 H CB 0.209 30.078 29.762 0.178 0.000 1.841 161 H HN 0.024 nan 8.280 nan 0.000 0.506 162 L N -0.782 120.399 121.223 -0.070 0.000 2.465 162 L HA 0.739 5.075 4.340 -0.007 0.000 0.257 162 L C -0.167 176.521 176.870 -0.303 0.000 0.988 162 L CA -0.546 54.103 54.840 -0.318 0.000 0.827 162 L CB 1.555 43.431 42.059 -0.305 0.000 1.397 162 L HN 1.021 nan 8.230 nan 0.000 0.410 163 T N -2.360 111.902 114.554 -0.488 0.000 2.952 163 T HA 0.756 5.103 4.350 -0.007 0.000 0.286 163 T C -0.686 173.852 174.700 -0.270 0.000 1.024 163 T CA -0.498 61.332 62.100 -0.450 0.000 1.029 163 T CB 1.143 69.662 68.868 -0.583 0.000 1.094 163 T HN 0.690 nan 8.240 nan 0.000 0.515 164 H N 1.107 119.956 119.070 -0.368 0.000 2.589 164 H HA 0.520 5.072 4.556 -0.007 0.000 0.335 164 H C -0.637 174.458 175.328 -0.390 0.000 1.019 164 H CA -1.081 54.719 56.048 -0.413 0.000 1.213 164 H CB 0.910 30.419 29.762 -0.423 0.000 1.472 164 H HN 0.509 nan 8.280 nan 0.000 0.508 165 N N 2.187 120.647 118.700 -0.399 0.000 2.419 165 N HA 0.307 5.043 4.740 -0.007 0.000 0.264 165 N C -0.291 175.076 175.510 -0.238 0.000 1.031 165 N CA -0.392 52.438 53.050 -0.366 0.000 0.951 165 N CB 1.468 39.571 38.487 -0.641 0.000 1.101 165 N HN 0.421 nan 8.380 nan 0.000 0.488 166 V N 0.238 120.086 119.914 -0.111 0.000 2.914 166 V HA 0.585 4.701 4.120 -0.007 0.000 0.314 166 V C -0.506 175.588 176.094 0.001 0.000 1.084 166 V CA -0.973 61.313 62.300 -0.023 0.000 0.963 166 V CB 0.890 32.837 31.823 0.208 0.000 1.025 166 V HN 0.406 nan 8.190 nan 0.000 0.432 167 Y N 1.909 122.301 120.300 0.153 0.000 2.550 167 Y HA 0.347 4.893 4.550 -0.006 0.000 0.343 167 Y C 1.428 177.398 175.900 0.117 0.000 1.245 167 Y CA -0.062 58.111 58.100 0.122 0.000 1.462 167 Y CB 0.343 38.863 38.460 0.100 0.000 1.340 167 Y HN 0.549 nan 8.280 nan 0.000 0.604 168 R N 1.403 122.073 120.500 0.285 0.000 2.504 168 R HA 0.113 4.449 4.340 -0.007 0.000 0.291 168 R C 1.203 177.601 176.300 0.162 0.000 0.974 168 R CA 0.824 57.036 56.100 0.186 0.000 1.077 168 R CB -0.854 29.533 30.300 0.144 0.000 0.926 168 R HN 1.062 nan 8.270 nan 0.000 0.407 169 G N 2.829 111.718 108.800 0.148 0.000 2.217 169 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.246 169 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.246 169 G C 0.858 175.853 174.900 0.158 0.000 0.990 169 G CA 0.112 45.290 45.100 0.129 0.000 0.627 169 G HN 0.567 nan 8.290 nan 0.000 0.522 170 R N -0.545 120.082 120.500 0.212 0.000 2.362 170 R HA 0.435 4.771 4.340 -0.007 0.000 0.227 170 R C 2.276 178.805 176.300 0.381 0.000 0.905 170 R CA 0.303 56.570 56.100 0.279 0.000 1.067 170 R CB -0.100 30.390 30.300 0.317 0.000 1.078 170 R HN 0.529 nan 8.270 nan 0.000 0.516 171 M N 0.420 120.200 119.600 0.299 0.000 2.117 171 M HA -0.160 4.316 4.480 -0.007 0.000 0.262 171 M C 1.751 178.219 176.300 0.280 0.000 1.065 171 M CA 1.608 57.086 55.300 0.295 0.000 1.114 171 M CB 0.159 32.895 32.600 0.228 0.000 1.361 171 M HN -0.041 nan 8.290 nan 0.000 0.408 172 V N -0.409 119.636 119.914 0.220 0.000 2.343 172 V HA -0.309 3.808 4.120 -0.007 0.000 0.247 172 V C 2.096 178.282 176.094 0.152 0.000 1.051 172 V CA 2.069 64.469 62.300 0.167 0.000 1.036 172 V CB -1.077 30.822 31.823 0.127 0.000 0.654 172 V HN 0.575 nan 8.190 nan 0.000 0.451 173 Y N -0.457 119.860 120.300 0.027 0.000 2.128 173 Y HA -0.285 4.261 4.550 -0.007 0.000 0.284 173 Y C 2.133 177.937 175.900 -0.159 0.000 1.154 173 Y CA 1.918 59.943 58.100 -0.125 0.000 1.149 173 Y CB -0.335 37.974 38.460 -0.252 0.000 0.976 173 Y HN 0.292 nan 8.280 nan 0.000 0.505 174 W N -0.614 120.822 121.300 0.228 0.000 2.584 174 W HA 0.044 4.700 4.660 -0.006 0.000 0.264 174 W C 2.518 179.170 176.519 0.222 0.000 1.264 174 W CA 0.946 58.397 57.345 0.177 0.000 1.306 174 W CB -0.365 29.263 29.460 0.280 0.000 1.110 174 W HN 0.126 nan 8.180 nan 0.000 0.606 175 A N 0.529 123.558 122.820 0.349 0.000 1.930 175 A HA -0.245 4.071 4.320 -0.007 0.000 0.217 175 A C 1.751 179.448 177.584 0.189 0.000 1.175 175 A CA 2.010 54.215 52.037 0.281 0.000 0.627 175 A CB -0.968 18.156 19.000 0.207 0.000 0.815 175 A HN 0.380 nan 8.150 nan 0.000 0.443 176 N N -1.112 117.627 118.700 0.065 0.000 2.188 176 N HA -0.151 4.585 4.740 -0.007 0.000 0.184 176 N C 1.419 176.887 175.510 -0.071 0.000 1.018 176 N CA 1.654 54.687 53.050 -0.029 0.000 0.858 176 N CB -0.448 37.971 38.487 -0.113 0.000 0.989 176 N HN 0.386 nan 8.380 nan 0.000 0.426 177 F N 0.096 119.861 119.950 -0.308 0.000 2.069 177 F HA -0.182 4.341 4.527 -0.007 0.000 0.298 177 F C 1.409 177.074 175.800 -0.225 0.000 1.113 177 F CA 1.612 59.389 58.000 -0.371 0.000 1.214 177 F CB -0.528 38.164 39.000 -0.512 0.000 0.978 177 F HN 0.094 nan 8.300 nan 0.000 0.474 178 Y N 0.342 120.774 120.300 0.220 0.000 2.457 178 Y HA -0.023 4.523 4.550 -0.006 0.000 0.292 178 Y C 2.318 178.229 175.900 0.019 0.000 1.125 178 Y CA 1.142 59.209 58.100 -0.055 0.000 1.254 178 Y CB -0.681 37.422 38.460 -0.596 0.000 1.012 178 Y HN 0.180 nan 8.280 nan 0.000 0.555 179 E N 0.361 120.675 120.200 0.191 0.000 2.015 179 E HA -0.198 4.148 4.350 -0.007 0.000 0.191 179 E C 2.133 178.774 176.600 0.068 0.000 0.991 179 E CA 1.079 57.576 56.400 0.161 0.000 0.802 179 E CB -0.077 29.692 29.700 0.115 0.000 0.759 179 E HN 0.248 nan 8.360 nan 0.000 0.447 180 K N 0.758 121.137 120.400 -0.036 0.000 2.057 180 K HA -0.133 4.183 4.320 -0.007 0.000 0.207 180 K C 2.079 178.567 176.600 -0.187 0.000 1.049 180 K CA 1.035 57.257 56.287 -0.109 0.000 0.931 180 K CB 0.017 32.424 32.500 -0.154 0.000 0.714 180 K HN 0.104 nan 8.250 nan 0.000 0.440 181 L N -0.856 120.173 121.223 -0.323 0.000 2.162 181 L HA -0.011 4.325 4.340 -0.007 0.000 0.205 181 L C 1.304 177.818 176.870 -0.594 0.000 1.086 181 L CA 0.783 55.271 54.840 -0.587 0.000 0.778 181 L CB 0.042 41.493 42.059 -1.014 0.000 0.928 181 L HN 0.116 nan 8.230 nan 0.000 0.446 182 F N -1.748 118.225 119.950 0.039 0.000 2.746 182 F HA 0.219 4.742 4.527 -0.006 0.000 0.320 182 F C 0.779 176.741 175.800 0.270 0.000 1.097 182 F CA -0.427 57.703 58.000 0.217 0.000 1.195 182 F CB 0.046 39.309 39.000 0.439 0.000 1.056 182 F HN -0.008 nan 8.300 nan 0.000 0.562 183 N N 0.447 119.349 118.700 0.337 0.000 2.776 183 N HA -0.238 4.498 4.740 -0.007 0.000 0.249 183 N C -0.405 175.296 175.510 0.319 0.000 1.111 183 N CA 0.137 53.342 53.050 0.257 0.000 0.711 183 N CB -1.657 36.931 38.487 0.169 0.000 1.065 183 N HN 0.013 nan 8.380 nan 0.000 0.556 184 F N 0.889 120.920 119.950 0.134 0.000 2.485 184 F HA 0.333 4.856 4.527 -0.007 0.000 0.327 184 F C 1.692 177.498 175.800 0.010 0.000 1.203 184 F CA 0.142 58.174 58.000 0.053 0.000 1.295 184 F CB 0.473 39.532 39.000 0.098 0.000 1.191 184 F HN 0.226 nan 8.300 nan 0.000 0.588 185 R N 0.821 121.379 120.500 0.097 0.000 2.771 185 R HA 0.359 4.695 4.340 -0.007 0.000 0.274 185 R C -1.169 175.150 176.300 0.031 0.000 0.987 185 R CA -0.898 55.215 56.100 0.023 0.000 0.908 185 R CB 1.431 31.655 30.300 -0.127 0.000 1.213 185 R HN 0.693 nan 8.270 nan 0.000 0.468 186 E N 1.908 122.139 120.200 0.052 0.000 1.944 186 E HA 0.139 4.485 4.350 -0.007 0.000 0.272 186 E C 0.378 176.995 176.600 0.028 0.000 1.195 186 E CA 0.149 56.588 56.400 0.065 0.000 0.926 186 E CB 0.792 30.539 29.700 0.080 0.000 1.051 186 E HN 0.689 nan 8.360 nan 0.000 0.404 187 A N 5.161 127.994 122.820 0.023 0.000 2.016 187 A HA 0.020 4.336 4.320 -0.007 0.000 0.217 187 A C 1.064 178.656 177.584 0.014 0.000 1.162 187 A CA 0.713 52.753 52.037 0.005 0.000 0.662 187 A CB 0.209 19.214 19.000 0.009 0.000 0.812 187 A HN 0.623 nan 8.150 nan 0.000 0.450 188 R N -3.230 117.279 120.500 0.015 0.000 2.690 188 R HA 0.436 4.772 4.340 -0.007 0.000 0.269 188 R C -2.320 173.925 176.300 -0.091 0.000 1.037 188 R CA -0.659 55.385 56.100 -0.093 0.000 0.877 188 R CB 0.953 31.124 30.300 -0.215 0.000 1.255 188 R HN 0.215 nan 8.270 nan 0.000 0.467 189 Y N 2.782 122.882 120.300 -0.333 0.000 2.350 189 Y HA 0.581 5.127 4.550 -0.006 0.000 0.338 189 Y C -1.790 173.881 175.900 -0.382 0.000 0.961 189 Y CA -0.732 57.223 58.100 -0.240 0.000 1.100 189 Y CB 1.028 39.415 38.460 -0.121 0.000 1.179 189 Y HN 0.450 nan 8.280 nan 0.000 0.454 190 F N 3.977 123.480 119.950 -0.745 0.000 2.522 190 F HA 0.375 4.899 4.527 -0.006 0.000 0.324 190 F C -0.348 174.933 175.800 -0.865 0.000 1.077 190 F CA -0.923 56.721 58.000 -0.595 0.000 0.944 190 F CB 1.635 40.400 39.000 -0.392 0.000 1.175 190 F HN 0.401 nan 8.300 nan 0.000 0.468 191 D N 3.229 123.434 120.400 -0.326 0.000 2.389 191 D HA 0.276 4.912 4.640 -0.007 0.000 0.256 191 D C -1.270 174.856 176.300 -0.290 0.000 1.239 191 D CA -0.160 53.680 54.000 -0.267 0.000 0.925 191 D CB 0.702 41.461 40.800 -0.068 0.000 1.145 191 D HN 0.179 nan 8.370 nan 0.000 0.542 192 I N 2.425 122.714 120.570 -0.469 0.000 2.359 192 I HA 0.344 4.510 4.170 -0.007 0.000 0.294 192 I C 0.487 176.196 176.117 -0.680 0.000 0.987 192 I CA -0.602 60.331 61.300 -0.613 0.000 1.225 192 I CB 1.341 38.786 38.000 -0.925 0.000 1.366 192 I HN 0.111 nan 8.210 nan 0.000 0.466 193 K N 3.616 123.701 120.400 -0.524 0.000 2.292 193 K HA 0.624 4.940 4.320 -0.007 0.000 0.257 193 K C 0.346 176.739 176.600 -0.344 0.000 0.940 193 K CA -0.457 55.577 56.287 -0.422 0.000 0.811 193 K CB 2.576 34.952 32.500 -0.208 0.000 1.120 193 K HN 0.826 nan 8.250 nan 0.000 0.428 194 G N 0.739 109.430 108.800 -0.180 0.000 2.630 194 G HA2 0.009 3.965 3.960 -0.007 0.000 0.223 194 G HA3 0.009 3.965 3.960 -0.007 0.000 0.223 194 G C 0.429 175.322 174.900 -0.012 0.000 1.434 194 G CA -0.078 45.109 45.100 0.145 0.000 1.057 194 G HN 0.738 nan 8.290 nan 0.000 0.570 195 E N -1.605 118.535 120.200 -0.099 0.000 2.086 195 E HA -0.011 4.336 4.350 -0.007 0.000 0.190 195 E C 1.612 177.937 176.600 -0.458 0.000 0.975 195 E CA 0.900 57.064 56.400 -0.393 0.000 0.813 195 E CB 0.009 29.313 29.700 -0.660 0.000 0.768 195 E HN 0.527 nan 8.360 nan 0.000 0.457 196 Y N -0.216 120.133 120.300 0.081 0.000 2.483 196 Y HA 0.199 4.745 4.550 -0.007 0.000 0.258 196 Y C 0.990 176.941 175.900 0.085 0.000 1.083 196 Y CA 0.413 58.552 58.100 0.065 0.000 1.283 196 Y CB 0.723 39.211 38.460 0.048 0.000 1.178 196 Y HN 0.026 nan 8.280 nan 0.000 0.515 197 T N -2.344 112.368 114.554 0.263 0.000 2.693 197 T HA 0.901 5.247 4.350 -0.007 0.000 0.278 197 T C 0.127 174.968 174.700 0.235 0.000 0.994 197 T CA -0.448 61.807 62.100 0.259 0.000 1.033 197 T CB 1.924 70.975 68.868 0.304 0.000 1.342 197 T HN 0.200 nan 8.240 nan 0.000 0.538 198 G N -0.382 108.549 108.800 0.218 0.000 2.495 198 G HA2 0.598 4.554 3.960 -0.007 0.000 0.294 198 G HA3 0.598 4.554 3.960 -0.007 0.000 0.294 198 G C -1.846 173.029 174.900 -0.042 0.000 1.397 198 G CA -0.529 44.492 45.100 -0.130 0.000 0.790 198 G HN 1.358 nan 8.290 nan 0.000 0.486 199 L N -2.009 119.054 121.223 -0.267 0.000 2.502 199 L HA 0.987 5.324 4.340 -0.007 0.000 0.253 199 L C -1.364 175.385 176.870 -0.202 0.000 1.070 199 L CA -0.767 54.006 54.840 -0.111 0.000 0.871 199 L CB 1.765 43.839 42.059 0.025 0.000 1.487 199 L HN 0.639 nan 8.230 nan 0.000 0.408 200 T N 0.810 115.293 114.554 -0.117 0.000 2.900 200 T HA 0.645 4.991 4.350 -0.007 0.000 0.295 200 T C -1.129 173.500 174.700 -0.119 0.000 1.044 200 T CA -0.384 61.618 62.100 -0.162 0.000 0.995 200 T CB 1.738 70.601 68.868 -0.007 0.000 1.072 200 T HN 0.788 nan 8.240 nan 0.000 0.473 201 S N 1.670 117.247 115.700 -0.205 0.000 2.537 201 S HA 0.617 5.083 4.470 -0.007 0.000 0.270 201 S C -1.961 172.659 174.600 0.033 0.000 1.142 201 S CA -0.840 57.360 58.200 -0.000 0.000 0.870 201 S CB 1.085 64.385 63.200 0.166 0.000 1.112 201 S HN 0.571 nan 8.310 nan 0.000 0.466 202 K N 2.189 122.667 120.400 0.130 0.000 2.413 202 K HA 0.613 4.929 4.320 -0.007 0.000 0.257 202 K C -0.805 175.862 176.600 0.111 0.000 0.946 202 K CA -0.696 55.688 56.287 0.163 0.000 0.823 202 K CB 1.851 34.475 32.500 0.206 0.000 1.109 202 K HN 0.650 nan 8.250 nan 0.000 0.427 203 A N 5.282 128.173 122.820 0.118 0.000 2.376 203 A HA 0.307 4.623 4.320 -0.007 0.000 0.298 203 A C -0.064 177.577 177.584 0.095 0.000 1.271 203 A CA -0.408 51.669 52.037 0.068 0.000 0.926 203 A CB -0.067 19.045 19.000 0.187 0.000 1.141 203 A HN 0.563 nan 8.150 nan 0.000 0.539 204 M N 2.227 121.875 119.600 0.079 0.000 2.188 204 M HA 0.340 4.816 4.480 -0.007 0.000 0.357 204 M C -0.056 176.285 176.300 0.069 0.000 1.204 204 M CA 0.131 55.512 55.300 0.135 0.000 1.095 204 M CB 0.760 33.493 32.600 0.223 0.000 1.604 204 M HN 0.540 nan 8.290 nan 0.000 0.464 205 S N 1.653 117.320 115.700 -0.056 0.000 2.503 205 S HA 0.811 5.277 4.470 -0.007 0.000 0.301 205 S C -0.049 174.144 174.600 -0.678 0.000 1.087 205 S CA -0.965 57.050 58.200 -0.308 0.000 1.042 205 S CB 1.868 64.921 63.200 -0.246 0.000 1.043 205 S HN 0.771 nan 8.310 nan 0.000 0.489 206 A N 2.839 124.975 122.820 -1.139 0.000 2.304 206 A HA 0.609 4.925 4.320 -0.007 0.000 0.271 206 A C -1.751 175.482 177.584 -0.586 0.000 1.091 206 A CA -1.599 49.621 52.037 -1.362 0.000 0.812 206 A CB -0.311 17.761 19.000 -1.546 0.000 1.056 206 A HN 0.567 nan 8.150 nan 0.000 0.489 207 P HA -0.073 nan 4.420 nan 0.000 0.230 207 P C 0.209 177.445 177.300 -0.106 0.000 1.158 207 P CA 1.213 64.235 63.100 -0.130 0.000 0.769 207 P CB -0.040 31.663 31.700 0.006 0.000 0.807 208 D N -1.280 119.004 120.400 -0.193 0.000 2.349 208 D HA 0.058 4.694 4.640 -0.007 0.000 0.224 208 D C 1.459 177.673 176.300 -0.143 0.000 1.029 208 D CA 0.549 54.458 54.000 -0.150 0.000 0.879 208 D CB -1.219 39.462 40.800 -0.199 0.000 0.906 208 D HN 0.159 nan 8.370 nan 0.000 0.528 209 G N 0.148 108.843 108.800 -0.174 0.000 2.203 209 G HA2 -0.364 3.592 3.960 -0.007 0.000 0.263 209 G HA3 -0.364 3.592 3.960 -0.007 0.000 0.263 209 G C 0.717 175.528 174.900 -0.149 0.000 1.012 209 G CA 1.085 46.100 45.100 -0.142 0.000 0.749 209 G HN 0.438 nan 8.290 nan 0.000 0.512 210 M N -1.302 118.171 119.600 -0.211 0.000 2.902 210 M HA 0.375 4.851 4.480 -0.007 0.000 0.225 210 M C 1.129 177.299 176.300 -0.218 0.000 1.711 210 M CA 0.221 55.421 55.300 -0.166 0.000 1.213 210 M CB 0.463 32.968 32.600 -0.158 0.000 1.265 210 M HN 0.084 nan 8.290 nan 0.000 0.577 211 I N 2.253 122.523 120.570 -0.500 0.000 2.533 211 I HA 0.064 4.230 4.170 -0.007 0.000 0.284 211 I C -0.266 175.603 176.117 -0.414 0.000 1.109 211 I CA 0.468 61.344 61.300 -0.706 0.000 1.412 211 I CB 0.337 37.614 38.000 -1.204 0.000 1.396 211 I HN 0.228 nan 8.210 nan 0.000 0.543 212 R N 7.044 127.507 120.500 -0.061 0.000 2.574 212 R HA 0.684 5.020 4.340 -0.007 0.000 0.288 212 R C -1.267 175.104 176.300 0.118 0.000 1.004 212 R CA -0.643 55.475 56.100 0.031 0.000 0.895 212 R CB 2.175 32.575 30.300 0.167 0.000 1.191 212 R HN 0.514 nan 8.270 nan 0.000 0.444 213 I N 3.798 124.373 120.570 0.008 0.000 2.517 213 I HA 0.291 4.458 4.170 -0.007 0.000 0.280 213 I C -2.429 173.568 176.117 -0.199 0.000 1.061 213 I CA -2.303 58.903 61.300 -0.156 0.000 1.091 213 I CB 2.234 39.984 38.000 -0.417 0.000 1.205 213 I HN 0.256 nan 8.210 nan 0.000 0.459 214 P HA 0.249 nan 4.420 nan 0.000 0.276 214 P C -0.845 176.331 177.300 -0.206 0.000 1.235 214 P CA -0.070 62.857 63.100 -0.289 0.000 0.772 214 P CB 0.672 32.049 31.700 -0.539 0.000 0.871 215 L N 4.275 125.454 121.223 -0.074 0.000 2.280 215 L HA 0.402 4.738 4.340 -0.007 0.000 0.287 215 L C 0.277 177.169 176.870 0.037 0.000 1.023 215 L CA -0.473 54.364 54.840 -0.004 0.000 0.819 215 L CB 0.729 42.856 42.059 0.113 0.000 1.212 215 L HN 0.269 nan 8.230 nan 0.000 0.420 216 N N 3.699 122.400 118.700 0.003 0.000 2.399 216 N HA 0.438 5.174 4.740 -0.007 0.000 0.295 216 N C -0.905 174.627 175.510 0.037 0.000 1.048 216 N CA -0.543 52.525 53.050 0.031 0.000 0.886 216 N CB 2.418 40.916 38.487 0.018 0.000 1.185 216 N HN 0.620 nan 8.380 nan 0.000 0.487 217 E N -0.392 119.846 120.200 0.064 0.000 2.331 217 E HA 0.343 4.689 4.350 -0.007 0.000 0.275 217 E C -1.007 175.642 176.600 0.081 0.000 0.895 217 E CA -0.790 55.658 56.400 0.080 0.000 0.753 217 E CB 1.704 31.474 29.700 0.118 0.000 1.216 217 E HN 0.186 nan 8.360 nan 0.000 0.434 218 E N 1.349 121.606 120.200 0.095 0.000 2.458 218 E HA 0.030 4.376 4.350 -0.007 0.000 0.264 218 E C -0.377 176.276 176.600 0.088 0.000 1.097 218 E CA 0.411 56.874 56.400 0.104 0.000 0.973 218 E CB 0.710 30.479 29.700 0.114 0.000 0.963 218 E HN 0.583 nan 8.360 nan 0.000 0.451 219 S N 1.414 117.163 115.700 0.081 0.000 2.661 219 S HA 0.179 4.645 4.470 -0.007 0.000 0.265 219 S C 1.101 175.742 174.600 0.068 0.000 1.225 219 S CA 0.026 58.262 58.200 0.059 0.000 0.986 219 S CB 1.232 64.452 63.200 0.034 0.000 1.008 219 S HN 0.436 nan 8.310 nan 0.000 0.565 220 S N 1.070 116.804 115.700 0.057 0.000 2.387 220 S HA -0.137 4.329 4.470 -0.007 0.000 0.230 220 S C 1.781 176.415 174.600 0.055 0.000 1.035 220 S CA 1.646 59.879 58.200 0.055 0.000 1.014 220 S CB -0.554 62.673 63.200 0.045 0.000 0.836 220 S HN 0.726 nan 8.310 nan 0.000 0.466 221 K N 0.753 121.187 120.400 0.057 0.000 2.032 221 K HA 0.071 4.387 4.320 -0.007 0.000 0.209 221 K C 1.377 178.018 176.600 0.068 0.000 1.048 221 K CA 0.731 57.056 56.287 0.062 0.000 0.927 221 K CB -0.575 31.970 32.500 0.073 0.000 0.712 221 K HN 0.467 nan 8.250 nan 0.000 0.441 222 G N -0.944 107.904 108.800 0.080 0.000 2.725 222 G HA2 -0.052 3.904 3.960 -0.007 0.000 0.220 222 G HA3 -0.052 3.904 3.960 -0.007 0.000 0.220 222 G C 0.404 175.355 174.900 0.085 0.000 1.357 222 G CA -0.119 45.030 45.100 0.082 0.000 0.866 222 G HN 0.833 nan 8.290 nan 0.000 0.548 223 A N -2.668 120.197 122.820 0.075 0.000 3.396 223 A HA 0.222 4.538 4.320 -0.007 0.000 0.267 223 A C 2.392 180.016 177.584 0.067 0.000 1.139 223 A CA 2.549 54.623 52.037 0.063 0.000 1.115 223 A CB -1.684 17.347 19.000 0.053 0.000 1.133 223 A HN 2.778 nan 8.150 nan 0.000 0.920 224 G N -1.458 107.395 108.800 0.089 0.000 2.525 224 G HA2 0.438 4.394 3.960 -0.007 0.000 0.287 224 G HA3 0.438 4.394 3.960 -0.007 0.000 0.287 224 G C 0.766 175.688 174.900 0.036 0.000 1.350 224 G CA 0.362 45.508 45.100 0.077 0.000 1.039 224 G HN 1.001 nan 8.290 nan 0.000 0.513 225 Q N -1.152 118.628 119.800 -0.034 0.000 2.224 225 Q HA -0.079 4.257 4.340 -0.007 0.000 0.203 225 Q C 2.004 178.042 176.000 0.063 0.000 0.970 225 Q CA 0.832 56.611 55.803 -0.040 0.000 0.865 225 Q CB -0.169 28.456 28.738 -0.189 0.000 0.922 225 Q HN 0.368 nan 8.270 nan 0.000 0.445 226 I N 2.057 122.679 120.570 0.086 0.000 2.286 226 I HA -0.200 3.966 4.170 -0.007 0.000 0.245 226 I C 2.498 178.690 176.117 0.125 0.000 1.104 226 I CA 1.519 62.876 61.300 0.093 0.000 1.397 226 I CB -1.265 36.782 38.000 0.078 0.000 1.072 226 I HN 0.430 nan 8.210 nan 0.000 0.417 227 E N 1.203 121.473 120.200 0.117 0.000 2.072 227 E HA -0.268 4.078 4.350 -0.007 0.000 0.191 227 E C 2.112 178.785 176.600 0.121 0.000 0.985 227 E CA 1.360 57.835 56.400 0.124 0.000 0.801 227 E CB -0.032 29.736 29.700 0.115 0.000 0.750 227 E HN 0.517 nan 8.360 nan 0.000 0.452 228 E N -0.369 119.894 120.200 0.104 0.000 2.077 228 E HA -0.207 4.139 4.350 -0.007 0.000 0.193 228 E C 1.917 178.587 176.600 0.118 0.000 0.989 228 E CA 1.136 57.587 56.400 0.086 0.000 0.800 228 E CB -0.283 29.450 29.700 0.055 0.000 0.746 228 E HN 0.342 nan 8.360 nan 0.000 0.452 229 F N 1.358 121.318 119.950 0.017 0.000 2.065 229 F HA -0.243 4.280 4.527 -0.007 0.000 0.298 229 F C 1.913 177.737 175.800 0.039 0.000 1.112 229 F CA 1.659 59.670 58.000 0.018 0.000 1.212 229 F CB -0.311 38.671 39.000 -0.030 0.000 0.975 229 F HN -0.003 nan 8.300 nan 0.000 0.476 230 L N -0.238 121.135 121.223 0.250 0.000 2.013 230 L HA -0.321 4.015 4.340 -0.007 0.000 0.212 230 L C 2.577 179.496 176.870 0.082 0.000 1.073 230 L CA 2.007 56.917 54.840 0.117 0.000 0.753 230 L CB -0.823 41.223 42.059 -0.022 0.000 0.890 230 L HN 0.262 nan 8.230 nan 0.000 0.432 231 M N -1.265 118.385 119.600 0.083 0.000 2.086 231 M HA -0.204 4.272 4.480 -0.007 0.000 0.261 231 M C 2.403 178.699 176.300 -0.005 0.000 1.067 231 M CA 1.576 56.911 55.300 0.059 0.000 1.116 231 M CB -0.476 32.157 32.600 0.055 0.000 1.348 231 M HN 0.226 nan 8.290 nan 0.000 0.407 232 Q N -0.611 119.156 119.800 -0.055 0.000 2.224 232 Q HA -0.090 4.246 4.340 -0.007 0.000 0.203 232 Q C 1.763 177.686 176.000 -0.128 0.000 0.970 232 Q CA 1.400 57.149 55.803 -0.090 0.000 0.865 232 Q CB -0.195 28.492 28.738 -0.085 0.000 0.922 232 Q HN 0.498 nan 8.270 nan 0.000 0.445 233 F N 0.873 120.566 119.950 -0.428 0.000 2.754 233 F HA 0.087 4.610 4.527 -0.007 0.000 0.297 233 F C 0.357 176.107 175.800 -0.083 0.000 1.122 233 F CA 0.269 58.028 58.000 -0.402 0.000 1.400 233 F CB 0.349 38.821 39.000 -0.880 0.000 1.117 233 F HN 0.050 nan 8.300 nan 0.000 0.587 234 N N 0.963 119.671 118.700 0.014 0.000 2.780 234 N HA -0.091 4.646 4.740 -0.007 0.000 0.247 234 N C -0.298 175.338 175.510 0.209 0.000 1.076 234 N CA 1.070 54.142 53.050 0.036 0.000 0.688 234 N CB -1.157 37.249 38.487 -0.136 0.000 0.957 234 N HN 0.862 nan 8.380 nan 0.000 0.551 235 G N -1.006 107.973 108.800 0.299 0.000 2.359 235 G HA2 0.086 4.042 3.960 -0.007 0.000 0.303 235 G HA3 0.086 4.042 3.960 -0.007 0.000 0.303 235 G C -1.396 173.653 174.900 0.248 0.000 1.293 235 G CA -0.441 44.871 45.100 0.353 0.000 0.964 235 G HN 0.279 nan 8.290 nan 0.000 0.531 236 E N -0.480 119.798 120.200 0.131 0.000 2.390 236 E HA 0.517 4.863 4.350 -0.007 0.000 0.261 236 E C 0.595 177.182 176.600 -0.021 0.000 1.076 236 E CA 0.383 56.767 56.400 -0.027 0.000 0.905 236 E CB 1.349 31.015 29.700 -0.056 0.000 0.984 236 E HN 1.298 nan 8.360 nan 0.000 0.427 237 G N 0.931 109.581 108.800 -0.251 0.000 2.441 237 G HA2 0.314 4.271 3.960 -0.007 0.000 0.294 237 G HA3 0.314 4.271 3.960 -0.007 0.000 0.294 237 G C -1.277 173.287 174.900 -0.560 0.000 1.393 237 G CA -1.075 43.758 45.100 -0.445 0.000 0.796 237 G HN 0.403 nan 8.290 nan 0.000 0.494 238 I N 1.784 122.070 120.570 -0.473 0.000 2.379 238 I HA 0.131 4.297 4.170 -0.007 0.000 0.290 238 I C 1.710 177.518 176.117 -0.514 0.000 1.063 238 I CA -0.156 60.905 61.300 -0.398 0.000 1.351 238 I CB 1.781 39.632 38.000 -0.249 0.000 1.410 238 I HN 0.673 nan 8.210 nan 0.000 0.505 239 Q N 7.578 126.945 119.800 -0.721 0.000 2.123 239 Q HA -0.051 4.285 4.340 -0.007 0.000 0.196 239 Q C -0.049 175.513 176.000 -0.730 0.000 0.958 239 Q CA 1.183 56.467 55.803 -0.866 0.000 0.841 239 Q CB 0.454 28.510 28.738 -1.138 0.000 0.915 239 Q HN 0.768 nan 8.270 nan 0.000 0.455 240 H N -2.521 116.055 119.070 -0.823 0.000 2.974 240 H HA 0.501 5.053 4.556 -0.006 0.000 0.366 240 H C -1.642 173.304 175.328 -0.636 0.000 1.155 240 H CA -0.869 54.604 56.048 -0.959 0.000 1.186 240 H CB 1.105 30.015 29.762 -1.420 0.000 1.799 240 H HN -0.088 nan 8.280 nan 0.000 0.541 241 V N 1.822 121.437 119.914 -0.499 0.000 2.513 241 V HA 0.653 4.769 4.120 -0.007 0.000 0.299 241 V C 0.347 176.068 176.094 -0.621 0.000 1.035 241 V CA -0.493 61.506 62.300 -0.501 0.000 0.889 241 V CB 1.074 32.719 31.823 -0.297 0.000 0.988 241 V HN 0.977 nan 8.190 nan 0.000 0.440 242 A N 4.603 126.929 122.820 -0.824 0.000 2.303 242 A HA 0.896 5.212 4.320 -0.007 0.000 0.320 242 A C -1.088 176.071 177.584 -0.709 0.000 1.192 242 A CA -0.332 51.250 52.037 -0.759 0.000 0.821 242 A CB 0.485 18.889 19.000 -0.994 0.000 1.188 242 A HN 0.606 nan 8.150 nan 0.000 0.492 243 F N 1.871 121.773 119.950 -0.081 0.000 2.458 243 F HA 0.524 5.048 4.527 -0.005 0.000 0.336 243 F C 0.037 175.884 175.800 0.078 0.000 1.114 243 F CA -0.894 57.135 58.000 0.048 0.000 0.987 243 F CB 1.622 40.732 39.000 0.183 0.000 1.130 243 F HN 0.470 nan 8.300 nan 0.000 0.458 244 L N 2.474 123.839 121.223 0.236 0.000 2.371 244 L HA 0.633 4.969 4.340 -0.007 0.000 0.272 244 L C 0.106 177.073 176.870 0.162 0.000 1.124 244 L CA 0.522 55.459 54.840 0.162 0.000 0.816 244 L CB 1.273 43.401 42.059 0.116 0.000 1.129 244 L HN 0.746 nan 8.230 nan 0.000 0.448 245 T N 1.460 116.093 114.554 0.131 0.000 2.903 245 T HA 0.331 4.677 4.350 -0.007 0.000 0.299 245 T C 0.081 174.823 174.700 0.070 0.000 1.093 245 T CA -0.569 61.591 62.100 0.100 0.000 1.002 245 T CB 1.142 70.077 68.868 0.112 0.000 1.127 245 T HN 0.693 nan 8.240 nan 0.000 0.488 246 D N 1.368 121.797 120.400 0.048 0.000 2.348 246 D HA 0.147 4.783 4.640 -0.007 0.000 0.211 246 D C -0.177 176.143 176.300 0.034 0.000 0.998 246 D CA 0.662 54.684 54.000 0.036 0.000 0.873 246 D CB 0.445 41.261 40.800 0.025 0.000 0.925 246 D HN 0.527 nan 8.370 nan 0.000 0.524 247 D N 0.402 120.825 120.400 0.039 0.000 2.365 247 D HA 0.006 4.642 4.640 -0.007 0.000 0.235 247 D C 0.643 176.973 176.300 0.048 0.000 1.368 247 D CA -0.464 53.557 54.000 0.035 0.000 1.001 247 D CB 1.003 41.816 40.800 0.022 0.000 1.364 247 D HN -0.209 nan 8.370 nan 0.000 0.577 248 L N 4.511 125.767 121.223 0.056 0.000 2.056 248 L HA -0.053 4.283 4.340 -0.007 0.000 0.207 248 L C 2.354 179.272 176.870 0.080 0.000 1.078 248 L CA 1.939 56.828 54.840 0.081 0.000 0.749 248 L CB -0.539 41.567 42.059 0.080 0.000 0.901 248 L HN 0.470 nan 8.230 nan 0.000 0.433 249 V N -1.033 118.896 119.914 0.026 0.000 2.343 249 V HA -0.295 3.821 4.120 -0.007 0.000 0.247 249 V C 2.564 178.705 176.094 0.079 0.000 1.051 249 V CA 2.294 64.594 62.300 0.000 0.000 1.036 249 V CB -0.725 31.051 31.823 -0.077 0.000 0.654 249 V HN 0.629 nan 8.190 nan 0.000 0.451 250 K N -0.273 120.159 120.400 0.054 0.000 2.026 250 K HA -0.179 4.137 4.320 -0.007 0.000 0.208 250 K C 2.218 178.855 176.600 0.062 0.000 1.048 250 K CA 2.220 58.539 56.287 0.053 0.000 0.929 250 K CB -0.539 31.976 32.500 0.025 0.000 0.713 250 K HN 0.609 nan 8.250 nan 0.000 0.439 251 T N 0.211 114.798 114.554 0.057 0.000 2.746 251 T HA -0.191 4.155 4.350 -0.007 0.000 0.267 251 T C 1.131 175.861 174.700 0.052 0.000 1.039 251 T CA 1.575 63.689 62.100 0.023 0.000 1.142 251 T CB -0.382 68.500 68.868 0.024 0.000 0.866 251 T HN 0.504 nan 8.240 nan 0.000 0.444 252 W N 2.307 123.555 121.300 -0.086 0.000 2.315 252 W HA -0.208 4.448 4.660 -0.007 0.000 0.323 252 W C 1.910 178.407 176.519 -0.035 0.000 1.233 252 W CA 1.627 58.907 57.345 -0.108 0.000 1.267 252 W CB -0.261 29.064 29.460 -0.226 0.000 1.160 252 W HN 0.201 nan 8.180 nan 0.000 0.474 253 D N 0.026 120.645 120.400 0.364 0.000 2.116 253 D HA -0.237 4.399 4.640 -0.007 0.000 0.193 253 D C 2.196 178.525 176.300 0.048 0.000 0.998 253 D CA 2.133 56.277 54.000 0.240 0.000 0.836 253 D CB -1.156 39.755 40.800 0.185 0.000 0.951 253 D HN 0.288 nan 8.370 nan 0.000 0.449 254 A N 0.626 123.450 122.820 0.006 0.000 1.933 254 A HA -0.097 4.219 4.320 -0.007 0.000 0.218 254 A C 2.439 179.954 177.584 -0.115 0.000 1.175 254 A CA 0.832 52.837 52.037 -0.055 0.000 0.628 254 A CB -0.688 18.272 19.000 -0.067 0.000 0.814 254 A HN 0.195 nan 8.150 nan 0.000 0.444 255 L N -0.912 120.215 121.223 -0.159 0.000 2.056 255 L HA -0.142 4.194 4.340 -0.007 0.000 0.207 255 L C 2.604 179.327 176.870 -0.245 0.000 1.078 255 L CA 1.159 55.854 54.840 -0.241 0.000 0.749 255 L CB -0.442 41.413 42.059 -0.340 0.000 0.901 255 L HN 0.252 nan 8.230 nan 0.000 0.433 256 K N 0.642 120.890 120.400 -0.253 0.000 2.032 256 K HA -0.233 4.083 4.320 -0.007 0.000 0.209 256 K C 2.114 178.620 176.600 -0.157 0.000 1.048 256 K CA 1.381 57.507 56.287 -0.267 0.000 0.927 256 K CB -0.177 32.094 32.500 -0.381 0.000 0.712 256 K HN 0.209 nan 8.250 nan 0.000 0.441 257 K N 1.075 121.411 120.400 -0.107 0.000 2.113 257 K HA -0.146 4.170 4.320 -0.007 0.000 0.208 257 K C 1.805 178.357 176.600 -0.080 0.000 1.047 257 K CA 1.592 57.836 56.287 -0.071 0.000 0.928 257 K CB -0.123 32.347 32.500 -0.050 0.000 0.716 257 K HN 0.258 nan 8.250 nan 0.000 0.446 258 I N -3.749 116.758 120.570 -0.105 0.000 3.861 258 I HA 0.319 4.485 4.170 -0.007 0.000 0.329 258 I C 0.726 176.775 176.117 -0.114 0.000 1.321 258 I CA 0.294 61.535 61.300 -0.099 0.000 1.126 258 I CB 0.695 38.635 38.000 -0.099 0.000 1.018 258 I HN 0.228 nan 8.210 nan 0.000 0.407 259 G N 1.267 109.986 108.800 -0.136 0.000 2.192 259 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.193 259 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.193 259 G C 0.077 174.860 174.900 -0.194 0.000 0.999 259 G CA -0.015 45.003 45.100 -0.136 0.000 0.659 259 G HN 0.324 nan 8.290 nan 0.000 0.503 260 M N 1.471 120.896 119.600 -0.292 0.000 2.248 260 M HA 0.581 5.057 4.480 -0.007 0.000 0.337 260 M C 0.534 176.525 176.300 -0.516 0.000 1.121 260 M CA 0.134 55.153 55.300 -0.467 0.000 1.155 260 M CB 0.231 32.387 32.600 -0.740 0.000 1.514 260 M HN 0.164 nan 8.290 nan 0.000 0.452 261 R N 4.103 124.305 120.500 -0.497 0.000 2.371 261 R HA 0.396 4.732 4.340 -0.007 0.000 0.312 261 R C -1.445 174.670 176.300 -0.308 0.000 0.980 261 R CA -0.361 55.567 56.100 -0.286 0.000 0.867 261 R CB 0.682 30.899 30.300 -0.138 0.000 1.163 261 R HN 0.624 nan 8.270 nan 0.000 0.492 262 F N 1.587 121.559 119.950 0.037 0.000 2.375 262 F HA 0.425 4.946 4.527 -0.009 0.000 0.317 262 F C 1.389 177.262 175.800 0.121 0.000 1.124 262 F CA -0.720 57.356 58.000 0.126 0.000 1.050 262 F CB 0.634 39.736 39.000 0.171 0.000 1.314 262 F HN 0.122 nan 8.300 nan 0.000 0.511 263 M N 0.297 120.109 119.600 0.354 0.000 2.226 263 M HA 0.138 4.614 4.480 -0.007 0.000 0.324 263 M C 0.069 176.475 176.300 0.177 0.000 1.112 263 M CA -0.127 55.285 55.300 0.185 0.000 1.176 263 M CB 0.524 33.197 32.600 0.122 0.000 1.430 263 M HN 0.539 nan 8.290 nan 0.000 0.462 264 T N 2.189 116.801 114.554 0.096 0.000 2.908 264 T HA 0.241 4.587 4.350 -0.007 0.000 0.301 264 T C 0.201 174.948 174.700 0.077 0.000 1.019 264 T CA -0.424 61.726 62.100 0.083 0.000 1.152 264 T CB 0.313 69.206 68.868 0.042 0.000 0.966 264 T HN 0.685 nan 8.240 nan 0.000 0.540 265 A N 5.710 128.585 122.820 0.091 0.000 2.346 265 A HA 0.557 4.873 4.320 -0.007 0.000 0.252 265 A C -1.739 175.863 177.584 0.031 0.000 1.089 265 A CA -1.324 50.760 52.037 0.078 0.000 0.797 265 A CB -0.412 18.653 19.000 0.108 0.000 1.047 265 A HN 0.607 nan 8.150 nan 0.000 0.494 266 P HA 0.297 nan 4.420 nan 0.000 0.272 266 P C -2.491 174.833 177.300 0.041 0.000 1.240 266 P CA -1.024 62.005 63.100 -0.118 0.000 0.791 266 P CB -0.521 30.861 31.700 -0.529 0.000 0.978 267 P HA 0.073 nan 4.420 nan 0.000 0.273 267 P C 0.195 177.607 177.300 0.186 0.000 1.250 267 P CA -0.040 63.121 63.100 0.101 0.000 0.793 267 P CB 0.647 32.388 31.700 0.069 0.000 1.011 268 D N -0.358 120.151 120.400 0.181 0.000 2.178 268 D HA -0.112 4.525 4.640 -0.007 0.000 0.201 268 D C 1.854 178.276 176.300 0.204 0.000 0.980 268 D CA 1.409 55.545 54.000 0.227 0.000 0.842 268 D CB -0.815 40.066 40.800 0.135 0.000 0.948 268 D HN 0.367 nan 8.370 nan 0.000 0.472 269 T N 0.250 114.884 114.554 0.133 0.000 2.620 269 T HA -0.275 4.071 4.350 -0.007 0.000 0.267 269 T C 1.713 176.461 174.700 0.081 0.000 1.044 269 T CA 1.553 63.708 62.100 0.091 0.000 1.161 269 T CB -0.605 68.304 68.868 0.068 0.000 0.862 269 T HN 0.252 nan 8.240 nan 0.000 0.438 270 Y N 0.627 120.882 120.300 -0.074 0.000 2.069 270 Y HA -0.320 4.226 4.550 -0.006 0.000 0.278 270 Y C 2.063 177.805 175.900 -0.263 0.000 1.175 270 Y CA 1.749 59.720 58.100 -0.215 0.000 1.134 270 Y CB -0.705 37.535 38.460 -0.366 0.000 0.965 270 Y HN 0.358 nan 8.280 nan 0.000 0.498 271 Y N 0.540 120.932 120.300 0.154 0.000 2.352 271 Y HA -0.154 4.392 4.550 -0.006 0.000 0.292 271 Y C 2.313 178.199 175.900 -0.025 0.000 1.136 271 Y CA 1.611 59.733 58.100 0.038 0.000 1.227 271 Y CB -0.519 38.006 38.460 0.108 0.000 0.991 271 Y HN 0.297 nan 8.280 nan 0.000 0.545 272 E N -0.393 119.868 120.200 0.102 0.000 2.152 272 E HA -0.142 4.205 4.350 -0.007 0.000 0.192 272 E C 1.671 178.269 176.600 -0.003 0.000 0.983 272 E CA 1.130 57.562 56.400 0.054 0.000 0.818 272 E CB -0.199 29.532 29.700 0.053 0.000 0.758 272 E HN 0.521 nan 8.360 nan 0.000 0.467 273 M N 0.229 119.787 119.600 -0.070 0.000 2.561 273 M HA 0.013 4.489 4.480 -0.007 0.000 0.238 273 M C 1.345 177.565 176.300 -0.134 0.000 1.131 273 M CA -0.034 55.208 55.300 -0.097 0.000 1.046 273 M CB 0.262 32.791 32.600 -0.119 0.000 1.532 273 M HN 0.088 nan 8.290 nan 0.000 0.497 274 L N 1.035 122.160 121.223 -0.164 0.000 1.989 274 L HA -0.201 4.135 4.340 -0.007 0.000 0.211 274 L C 2.474 179.350 176.870 0.009 0.000 1.071 274 L CA 2.041 56.785 54.840 -0.161 0.000 0.749 274 L CB -0.891 41.060 42.059 -0.180 0.000 0.890 274 L HN 0.263 nan 8.230 nan 0.000 0.431 275 E N -0.773 119.482 120.200 0.092 0.000 2.110 275 E HA -0.139 4.207 4.350 -0.007 0.000 0.193 275 E C 2.182 178.808 176.600 0.044 0.000 0.988 275 E CA 1.267 57.731 56.400 0.107 0.000 0.804 275 E CB -0.575 29.162 29.700 0.061 0.000 0.745 275 E HN 0.418 nan 8.360 nan 0.000 0.458 276 G N 0.233 109.041 108.800 0.012 0.000 2.421 276 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.216 276 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.216 276 G C 1.677 176.576 174.900 -0.001 0.000 1.171 276 G CA 0.844 45.944 45.100 -0.000 0.000 0.775 276 G HN 0.211 nan 8.290 nan 0.000 0.543 277 R N -0.771 119.719 120.500 -0.016 0.000 2.115 277 R HA 0.232 4.569 4.340 -0.007 0.000 0.226 277 R C 0.518 176.823 176.300 0.008 0.000 1.100 277 R CA 0.469 56.557 56.100 -0.019 0.000 0.980 277 R CB -0.060 30.202 30.300 -0.064 0.000 0.875 277 R HN 0.255 nan 8.270 nan 0.000 0.445 278 L N 1.738 122.986 121.223 0.041 0.000 2.529 278 L HA 0.352 4.688 4.340 -0.007 0.000 0.246 278 L C -2.480 174.467 176.870 0.129 0.000 1.394 278 L CA -2.159 52.731 54.840 0.084 0.000 0.906 278 L CB 1.644 43.754 42.059 0.085 0.000 1.170 278 L HN -0.215 nan 8.230 nan 0.000 0.501 279 P HA -0.010 nan 4.420 nan 0.000 0.261 279 P C -0.257 177.046 177.300 0.005 0.000 1.173 279 P CA 0.531 63.645 63.100 0.024 0.000 0.760 279 P CB 0.323 32.030 31.700 0.010 0.000 0.783 280 D N 0.141 120.503 120.400 -0.063 0.000 2.870 280 D HA -0.205 4.431 4.640 -0.007 0.000 0.228 280 D C 1.263 177.510 176.300 -0.089 0.000 1.147 280 D CA 1.040 54.981 54.000 -0.098 0.000 0.757 280 D CB -1.796 38.979 40.800 -0.041 0.000 1.091 280 D HN 0.725 nan 8.370 nan 0.000 0.429 281 H N -0.888 118.182 119.070 -0.000 0.000 2.319 281 H HA -0.047 4.505 4.556 -0.007 0.000 0.299 281 H C 2.006 177.337 175.328 0.005 0.000 1.092 281 H CA 2.024 58.074 56.048 0.004 0.000 1.302 281 H CB -0.309 29.456 29.762 0.006 0.000 1.373 281 H HN 0.466 nan 8.280 nan 0.000 0.497 282 G N 0.783 109.438 108.800 -0.241 0.000 2.213 282 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.236 282 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.236 282 G C 0.089 175.025 174.900 0.060 0.000 0.991 282 G CA 0.254 45.307 45.100 -0.078 0.000 0.629 282 G HN 0.495 nan 8.290 nan 0.000 0.517 283 E N 1.545 121.947 120.200 0.336 0.000 2.392 283 E HA 0.367 4.713 4.350 -0.007 0.000 0.259 283 E C -2.208 174.505 176.600 0.187 0.000 1.108 283 E CA -1.412 55.133 56.400 0.243 0.000 0.916 283 E CB 0.686 30.509 29.700 0.206 0.000 0.989 283 E HN 0.255 nan 8.360 nan 0.000 0.432 284 P HA 0.055 nan 4.420 nan 0.000 0.268 284 P C 0.923 178.245 177.300 0.037 0.000 1.541 284 P CA -0.003 63.123 63.100 0.043 0.000 1.093 284 P CB 0.216 31.915 31.700 -0.002 0.000 1.551 285 V N 3.318 123.286 119.914 0.090 0.000 2.317 285 V HA -0.315 3.801 4.120 -0.007 0.000 0.251 285 V C 2.425 178.477 176.094 -0.069 0.000 1.065 285 V CA 2.472 64.808 62.300 0.060 0.000 1.049 285 V CB -1.185 30.710 31.823 0.120 0.000 0.651 285 V HN 0.471 nan 8.190 nan 0.000 0.450 286 D N 0.212 120.572 120.400 -0.067 0.000 2.133 286 D HA -0.311 4.325 4.640 -0.007 0.000 0.195 286 D C 1.953 178.149 176.300 -0.173 0.000 0.997 286 D CA 1.875 55.805 54.000 -0.117 0.000 0.840 286 D CB -0.332 40.423 40.800 -0.076 0.000 0.947 286 D HN 0.573 nan 8.370 nan 0.000 0.452 287 Q N 0.001 119.712 119.800 -0.148 0.000 2.187 287 Q HA 0.053 4.390 4.340 -0.007 0.000 0.199 287 Q C 2.687 178.524 176.000 -0.271 0.000 0.957 287 Q CA 0.429 56.115 55.803 -0.195 0.000 0.857 287 Q CB 0.164 28.816 28.738 -0.143 0.000 0.929 287 Q HN 0.399 nan 8.270 nan 0.000 0.453 288 L N 0.232 121.324 121.223 -0.218 0.000 2.023 288 L HA -0.190 4.146 4.340 -0.007 0.000 0.205 288 L C 2.598 179.224 176.870 -0.407 0.000 1.073 288 L CA 1.386 56.098 54.840 -0.213 0.000 0.745 288 L CB -0.658 41.396 42.059 -0.008 0.000 0.900 288 L HN 0.308 nan 8.230 nan 0.000 0.435 289 Q N 0.402 119.776 119.800 -0.709 0.000 2.226 289 Q HA -0.189 4.147 4.340 -0.007 0.000 0.204 289 Q C 2.139 177.791 176.000 -0.579 0.000 0.975 289 Q CA 1.603 56.684 55.803 -1.203 0.000 0.866 289 Q CB 0.016 28.046 28.738 -1.178 0.000 0.915 289 Q HN 0.497 nan 8.270 nan 0.000 0.440 290 A N 0.267 122.832 122.820 -0.426 0.000 2.014 290 A HA -0.057 4.259 4.320 -0.007 0.000 0.218 290 A C 1.848 179.179 177.584 -0.421 0.000 1.163 290 A CA 0.973 52.809 52.037 -0.335 0.000 0.652 290 A CB -0.064 18.757 19.000 -0.298 0.000 0.808 290 A HN 0.305 nan 8.150 nan 0.000 0.449 291 R N -2.090 118.043 120.500 -0.612 0.000 2.282 291 R HA 0.260 4.596 4.340 -0.007 0.000 0.195 291 R C 1.091 177.135 176.300 -0.426 0.000 0.909 291 R CA 0.636 56.145 56.100 -0.985 0.000 1.039 291 R CB 0.299 29.625 30.300 -1.623 0.000 1.015 291 R HN 0.625 nan 8.270 nan 0.000 0.513 292 G N 1.386 110.050 108.800 -0.226 0.000 2.149 292 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.235 292 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.235 292 G C 0.071 175.014 174.900 0.071 0.000 1.018 292 G CA -0.300 44.815 45.100 0.025 0.000 0.728 292 G HN 0.185 nan 8.290 nan 0.000 0.508 293 I N 0.635 121.205 120.570 -0.000 0.000 2.575 293 I HA 0.305 4.471 4.170 -0.007 0.000 0.285 293 I C 1.127 177.349 176.117 0.176 0.000 1.085 293 I CA -0.426 60.901 61.300 0.046 0.000 1.403 293 I CB 0.743 38.717 38.000 -0.043 0.000 1.409 293 I HN 0.032 nan 8.210 nan 0.000 0.557 294 L N 6.669 127.971 121.223 0.131 0.000 2.334 294 L HA 0.452 4.788 4.340 -0.007 0.000 0.277 294 L C -0.554 176.422 176.870 0.177 0.000 1.075 294 L CA -0.585 54.356 54.840 0.169 0.000 0.804 294 L CB 1.250 43.393 42.059 0.141 0.000 1.174 294 L HN 0.396 nan 8.230 nan 0.000 0.438 295 L N 2.800 124.144 121.223 0.202 0.000 2.365 295 L HA 0.715 5.051 4.340 -0.007 0.000 0.273 295 L C -1.000 175.897 176.870 0.046 0.000 1.000 295 L CA 0.218 55.100 54.840 0.070 0.000 0.819 295 L CB 1.719 43.752 42.059 -0.044 0.000 1.284 295 L HN 0.588 nan 8.230 nan 0.000 0.418 296 D N 1.920 122.343 120.400 0.038 0.000 2.768 296 D HA 0.801 5.438 4.640 -0.007 0.000 0.327 296 D C -0.313 176.013 176.300 0.044 0.000 1.302 296 D CA 0.747 54.774 54.000 0.045 0.000 0.897 296 D CB 1.979 42.835 40.800 0.093 0.000 1.420 296 D HN 0.881 nan 8.370 nan 0.000 0.494 297 G N -0.195 108.639 108.800 0.056 0.000 2.225 297 G HA2 0.386 4.342 3.960 -0.007 0.000 0.203 297 G HA3 0.386 4.342 3.960 -0.007 0.000 0.203 297 G C -1.362 173.569 174.900 0.052 0.000 1.335 297 G CA 0.248 45.381 45.100 0.055 0.000 1.183 297 G HN 1.172 nan 8.290 nan 0.000 0.488 298 S N -1.365 114.362 115.700 0.045 0.000 2.627 298 S HA 0.834 5.300 4.470 -0.007 0.000 0.283 298 S C -0.775 173.849 174.600 0.040 0.000 1.127 298 S CA -0.160 58.065 58.200 0.041 0.000 0.863 298 S CB 2.122 65.345 63.200 0.038 0.000 1.121 298 S HN 1.373 nan 8.310 nan 0.000 0.479 299 S N 1.010 116.731 115.700 0.036 0.000 2.389 299 S HA 0.428 4.894 4.470 -0.007 0.000 0.201 299 S C -1.104 173.510 174.600 0.024 0.000 1.422 299 S CA -0.534 57.685 58.200 0.033 0.000 1.216 299 S CB 0.754 63.977 63.200 0.038 0.000 1.130 299 S HN 0.587 nan 8.310 nan 0.000 0.465 300 V N 4.578 124.504 119.914 0.021 0.000 2.313 300 V HA 0.312 4.428 4.120 -0.007 0.000 0.278 300 V C 0.405 176.506 176.094 0.013 0.000 1.017 300 V CA -0.887 61.423 62.300 0.016 0.000 0.823 300 V CB 0.717 32.550 31.823 0.016 0.000 1.010 300 V HN 0.984 nan 8.190 nan 0.000 0.443 301 E N 4.071 124.277 120.200 0.010 0.000 2.173 301 E HA -0.312 4.034 4.350 -0.007 0.000 0.160 301 E C 0.987 177.591 176.600 0.006 0.000 1.581 301 E CA 0.754 57.159 56.400 0.007 0.000 0.618 301 E CB -1.588 28.116 29.700 0.006 0.000 1.049 301 E HN 1.455 nan 8.360 nan 0.000 0.311 302 G N 1.951 110.755 108.800 0.006 0.000 2.396 302 G HA2 -0.406 3.551 3.960 -0.007 0.000 0.242 302 G HA3 -0.406 3.551 3.960 -0.007 0.000 0.242 302 G C 0.117 175.022 174.900 0.009 0.000 1.069 302 G CA 0.386 45.489 45.100 0.005 0.000 0.633 302 G HN 0.721 nan 8.290 nan 0.000 0.517 303 D N 1.952 122.359 120.400 0.011 0.000 2.359 303 D HA 0.424 5.060 4.640 -0.007 0.000 0.250 303 D C 0.717 177.028 176.300 0.019 0.000 1.264 303 D CA -0.033 53.975 54.000 0.013 0.000 0.911 303 D CB 0.047 40.854 40.800 0.012 0.000 1.056 303 D HN 0.672 nan 8.370 nan 0.000 0.499 304 K N 3.022 123.434 120.400 0.021 0.000 2.253 304 K HA 0.436 4.752 4.320 -0.007 0.000 0.277 304 K C -0.472 176.144 176.600 0.028 0.000 1.053 304 K CA -0.735 55.569 56.287 0.029 0.000 0.892 304 K CB 1.199 33.722 32.500 0.037 0.000 1.102 304 K HN 0.163 nan 8.250 nan 0.000 0.469 305 R N 4.322 124.839 120.500 0.029 0.000 2.337 305 R HA 0.397 4.733 4.340 -0.007 0.000 0.319 305 R C -0.638 175.679 176.300 0.028 0.000 0.954 305 R CA -0.558 55.556 56.100 0.023 0.000 0.840 305 R CB 1.119 31.430 30.300 0.018 0.000 1.164 305 R HN 0.545 nan 8.270 nan 0.000 0.472 306 L N 2.797 124.036 121.223 0.027 0.000 2.304 306 L HA 0.663 4.999 4.340 -0.007 0.000 0.268 306 L C -0.919 175.963 176.870 0.021 0.000 1.010 306 L CA -1.343 53.515 54.840 0.030 0.000 0.813 306 L CB 1.560 43.641 42.059 0.038 0.000 1.315 306 L HN 0.362 nan 8.230 nan 0.000 0.445 307 L N 1.726 122.965 121.223 0.027 0.000 2.541 307 L HA 0.500 4.837 4.340 -0.007 0.000 0.266 307 L C -1.557 175.338 176.870 0.041 0.000 0.966 307 L CA -0.071 54.784 54.840 0.026 0.000 0.871 307 L CB 1.612 43.688 42.059 0.029 0.000 1.232 307 L HN 0.264 nan 8.230 nan 0.000 0.408 308 L N 4.464 125.710 121.223 0.039 0.000 2.317 308 L HA 0.680 5.016 4.340 -0.007 0.000 0.281 308 L C -0.274 176.619 176.870 0.039 0.000 1.024 308 L CA 0.017 54.884 54.840 0.045 0.000 0.810 308 L CB 1.771 43.853 42.059 0.038 0.000 1.240 308 L HN 0.595 nan 8.230 nan 0.000 0.427 309 Q N 2.968 122.787 119.800 0.032 0.000 2.359 309 Q HA 0.743 5.079 4.340 -0.007 0.000 0.274 309 Q C -1.498 174.444 176.000 -0.097 0.000 1.074 309 Q CA -0.603 55.161 55.803 -0.066 0.000 0.810 309 Q CB 3.503 32.205 28.738 -0.061 0.000 1.342 309 Q HN 0.553 nan 8.270 nan 0.000 0.427 310 I N 1.348 121.784 120.570 -0.224 0.000 2.752 310 I HA 0.514 4.680 4.170 -0.007 0.000 0.295 310 I C -1.797 174.216 176.117 -0.172 0.000 1.219 310 I CA -0.738 60.537 61.300 -0.041 0.000 1.030 310 I CB 1.595 39.700 38.000 0.174 0.000 1.259 310 I HN 0.539 nan 8.210 nan 0.000 0.423 311 F N 4.383 124.530 119.950 0.328 0.000 2.508 311 F HA 0.510 5.033 4.527 -0.006 0.000 0.325 311 F C 0.560 176.619 175.800 0.433 0.000 1.090 311 F CA -0.551 57.627 58.000 0.296 0.000 0.945 311 F CB 2.109 41.165 39.000 0.094 0.000 1.156 311 F HN 0.411 nan 8.300 nan 0.000 0.463 312 S N 0.708 116.754 115.700 0.578 0.000 2.645 312 S HA 0.459 4.925 4.470 -0.007 0.000 0.266 312 S C -0.307 174.450 174.600 0.262 0.000 1.258 312 S CA -0.953 57.487 58.200 0.401 0.000 0.990 312 S CB 0.802 64.262 63.200 0.433 0.000 0.967 312 S HN 0.624 nan 8.310 nan 0.000 0.556 313 E N 0.840 121.128 120.200 0.147 0.000 2.376 313 E HA 0.315 4.661 4.350 -0.007 0.000 0.254 313 E C 0.134 176.817 176.600 0.137 0.000 1.213 313 E CA -0.477 55.969 56.400 0.077 0.000 0.945 313 E CB 0.067 29.793 29.700 0.044 0.000 1.057 313 E HN 0.792 nan 8.360 nan 0.000 0.479 314 T N -0.850 113.761 114.554 0.096 0.000 2.902 314 T HA 0.069 4.415 4.350 -0.007 0.000 0.301 314 T C 0.595 175.390 174.700 0.158 0.000 1.012 314 T CA 0.011 62.215 62.100 0.173 0.000 1.151 314 T CB 0.153 69.103 68.868 0.136 0.000 0.946 314 T HN 0.429 nan 8.240 nan 0.000 0.542 315 L N 1.565 122.914 121.223 0.210 0.000 2.803 315 L HA 0.357 4.693 4.340 -0.007 0.000 0.246 315 L C 0.718 177.686 176.870 0.162 0.000 1.100 315 L CA 0.019 54.973 54.840 0.190 0.000 0.919 315 L CB 0.210 42.443 42.059 0.289 0.000 1.285 315 L HN 0.617 nan 8.230 nan 0.000 0.522 316 M N 0.364 120.080 119.600 0.193 0.000 2.035 316 M HA 0.453 4.929 4.480 -0.007 0.000 0.286 316 M C 0.760 177.155 176.300 0.158 0.000 0.907 316 M CA -0.319 55.080 55.300 0.165 0.000 0.935 316 M CB 1.567 34.303 32.600 0.227 0.000 1.557 316 M HN 0.138 nan 8.290 nan 0.000 0.426 317 G N 4.401 113.264 108.800 0.106 0.000 2.652 317 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.318 317 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.318 317 G C -1.828 173.136 174.900 0.107 0.000 1.295 317 G CA 0.239 45.389 45.100 0.084 0.000 0.999 317 G HN 0.547 nan 8.290 nan 0.000 0.548 318 P HA 0.277 nan 4.420 nan 0.000 0.255 318 P C 0.471 177.967 177.300 0.326 0.000 1.248 318 P CA 0.258 63.453 63.100 0.159 0.000 0.807 318 P CB 0.140 31.834 31.700 -0.011 0.000 1.150 319 V N 2.410 122.472 119.914 0.247 0.000 2.530 319 V HA 0.205 4.321 4.120 -0.007 0.000 0.282 319 V C 0.452 176.544 176.094 -0.004 0.000 1.048 319 V CA -0.174 62.185 62.300 0.099 0.000 0.997 319 V CB -0.441 31.384 31.823 0.004 0.000 0.987 319 V HN 0.018 nan 8.190 nan 0.000 0.477 320 F N 3.095 122.903 119.950 -0.237 0.000 2.639 320 F HA 0.925 5.448 4.527 -0.007 0.000 0.339 320 F C -0.987 174.511 175.800 -0.503 0.000 1.071 320 F CA -1.854 56.011 58.000 -0.225 0.000 0.994 320 F CB 1.093 40.071 39.000 -0.037 0.000 1.341 320 F HN 0.247 nan 8.300 nan 0.000 0.498 321 F N -0.274 119.805 119.950 0.216 0.000 2.598 321 F HA 0.594 5.118 4.527 -0.005 0.000 0.327 321 F C -0.445 175.237 175.800 -0.196 0.000 1.057 321 F CA -0.882 57.090 58.000 -0.046 0.000 0.957 321 F CB 2.084 41.112 39.000 0.047 0.000 1.278 321 F HN 0.704 nan 8.300 nan 0.000 0.484 322 E N 1.028 120.978 120.200 -0.417 0.000 2.308 322 E HA 0.494 4.840 4.350 -0.007 0.000 0.275 322 E C -2.181 173.924 176.600 -0.825 0.000 0.890 322 E CA -0.596 55.435 56.400 -0.615 0.000 0.754 322 E CB 1.451 30.898 29.700 -0.421 0.000 1.207 322 E HN 0.411 nan 8.360 nan 0.000 0.426 323 F N 4.762 124.736 119.950 0.040 0.000 2.427 323 F HA 0.519 5.044 4.527 -0.003 0.000 0.348 323 F C -0.009 175.804 175.800 0.022 0.000 1.125 323 F CA -0.738 57.336 58.000 0.123 0.000 0.989 323 F CB 1.233 40.358 39.000 0.210 0.000 1.165 323 F HN 0.377 nan 8.300 nan 0.000 0.442 324 I N 3.071 123.726 120.570 0.142 0.000 2.689 324 I HA 0.486 4.652 4.170 -0.007 0.000 0.299 324 I C -1.451 174.723 176.117 0.096 0.000 1.059 324 I CA -0.602 60.746 61.300 0.079 0.000 1.055 324 I CB 2.202 40.240 38.000 0.064 0.000 1.243 324 I HN 0.686 nan 8.210 nan 0.000 0.425 325 Q N 6.904 126.745 119.800 0.069 0.000 2.292 325 Q HA 0.488 4.824 4.340 -0.007 0.000 0.270 325 Q C -1.602 174.419 176.000 0.035 0.000 1.024 325 Q CA -0.820 55.017 55.803 0.057 0.000 0.768 325 Q CB 1.798 30.570 28.738 0.057 0.000 1.250 325 Q HN 0.675 nan 8.270 nan 0.000 0.447 326 R N 2.707 123.221 120.500 0.024 0.000 2.368 326 R HA 0.417 4.753 4.340 -0.007 0.000 0.302 326 R C -0.612 175.695 176.300 0.011 0.000 1.002 326 R CA -0.454 55.649 56.100 0.005 0.000 0.929 326 R CB 1.299 31.589 30.300 -0.016 0.000 1.073 326 R HN 0.391 nan 8.270 nan 0.000 0.464 327 K N 1.809 122.215 120.400 0.010 0.000 2.679 327 K HA 0.209 4.526 4.320 -0.007 0.000 0.188 327 K C 0.114 176.721 176.600 0.011 0.000 1.055 327 K CA -0.046 56.250 56.287 0.015 0.000 1.006 327 K CB 1.598 34.112 32.500 0.024 0.000 1.317 327 K HN 0.983 nan 8.250 nan 0.000 0.584 328 G N 1.202 110.005 108.800 0.004 0.000 2.217 328 G HA2 -0.231 3.726 3.960 -0.007 0.000 0.246 328 G HA3 -0.231 3.726 3.960 -0.007 0.000 0.246 328 G C -0.195 174.702 174.900 -0.004 0.000 0.990 328 G CA 0.107 45.209 45.100 0.003 0.000 0.627 328 G HN 0.532 nan 8.290 nan 0.000 0.522 329 D N 0.582 120.974 120.400 -0.013 0.000 2.349 329 D HA 0.513 5.149 4.640 -0.007 0.000 0.232 329 D C 0.157 176.416 176.300 -0.069 0.000 1.071 329 D CA -0.582 53.402 54.000 -0.027 0.000 0.832 329 D CB 0.977 41.769 40.800 -0.013 0.000 1.086 329 D HN 0.016 nan 8.370 nan 0.000 0.504 330 D N 2.193 122.546 120.400 -0.078 0.000 2.339 330 D HA 0.141 4.777 4.640 -0.007 0.000 0.217 330 D C 1.004 177.171 176.300 -0.221 0.000 1.050 330 D CA 0.105 54.031 54.000 -0.123 0.000 0.856 330 D CB 0.764 41.516 40.800 -0.080 0.000 0.922 330 D HN 0.505 nan 8.370 nan 0.000 0.518 331 G N -0.664 108.012 108.800 -0.208 0.000 2.849 331 G HA2 0.524 4.480 3.960 -0.007 0.000 0.174 331 G HA3 0.524 4.480 3.960 -0.007 0.000 0.174 331 G C -0.625 173.979 174.900 -0.493 0.000 1.370 331 G CA -0.431 44.511 45.100 -0.262 0.000 1.040 331 G HN -0.027 nan 8.290 nan 0.000 0.582 332 F N -1.281 118.727 119.950 0.097 0.000 2.598 332 F HA 0.680 5.203 4.527 -0.007 0.000 0.327 332 F C 0.656 176.579 175.800 0.205 0.000 1.057 332 F CA -0.566 57.490 58.000 0.092 0.000 0.957 332 F CB 2.383 41.413 39.000 0.048 0.000 1.278 332 F HN 0.597 nan 8.300 nan 0.000 0.484 333 G N 0.101 109.086 108.800 0.308 0.000 2.566 333 G HA2 0.341 4.298 3.960 -0.007 0.000 0.311 333 G HA3 0.341 4.298 3.960 -0.007 0.000 0.311 333 G C -0.075 174.949 174.900 0.206 0.000 1.322 333 G CA -0.382 44.876 45.100 0.263 0.000 0.969 333 G HN 0.767 nan 8.290 nan 0.000 0.490 334 E N 1.561 121.951 120.200 0.316 0.000 2.150 334 E HA -0.087 4.259 4.350 -0.007 0.000 0.193 334 E C 2.319 179.008 176.600 0.147 0.000 0.985 334 E CA 1.343 57.890 56.400 0.245 0.000 0.814 334 E CB -0.094 29.799 29.700 0.321 0.000 0.752 334 E HN 0.602 nan 8.360 nan 0.000 0.466 335 G N 0.695 109.581 108.800 0.143 0.000 2.402 335 G HA2 -0.256 3.700 3.960 -0.007 0.000 0.216 335 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.216 335 G C 1.439 176.439 174.900 0.166 0.000 1.162 335 G CA 0.668 45.847 45.100 0.131 0.000 0.777 335 G HN 0.182 nan 8.290 nan 0.000 0.539 336 N N 0.254 119.059 118.700 0.175 0.000 2.069 336 N HA -0.102 4.634 4.740 -0.007 0.000 0.191 336 N C 1.772 177.398 175.510 0.192 0.000 1.031 336 N CA 0.613 53.777 53.050 0.190 0.000 0.852 336 N CB -0.571 38.033 38.487 0.195 0.000 1.018 336 N HN 0.200 nan 8.380 nan 0.000 0.423 337 F N 2.225 122.155 119.950 -0.032 0.000 2.091 337 F HA -0.160 4.364 4.527 -0.006 0.000 0.299 337 F C 2.189 177.952 175.800 -0.063 0.000 1.103 337 F CA 1.362 59.284 58.000 -0.130 0.000 1.228 337 F CB -0.400 38.370 39.000 -0.385 0.000 0.984 337 F HN -0.022 nan 8.300 nan 0.000 0.477 338 K N 0.157 120.652 120.400 0.159 0.000 2.057 338 K HA -0.147 4.169 4.320 -0.007 0.000 0.207 338 K C 2.182 178.857 176.600 0.125 0.000 1.049 338 K CA 1.205 57.537 56.287 0.075 0.000 0.931 338 K CB -0.515 31.999 32.500 0.023 0.000 0.714 338 K HN 0.294 nan 8.250 nan 0.000 0.440 339 A N 1.432 124.316 122.820 0.106 0.000 1.877 339 A HA -0.177 4.139 4.320 -0.007 0.000 0.216 339 A C 2.129 179.715 177.584 0.005 0.000 1.186 339 A CA 1.377 53.432 52.037 0.030 0.000 0.620 339 A CB -0.645 18.337 19.000 -0.030 0.000 0.822 339 A HN 0.330 nan 8.150 nan 0.000 0.443 340 L N -1.454 119.774 121.223 0.009 0.000 2.012 340 L HA -0.142 4.194 4.340 -0.007 0.000 0.210 340 L C 2.200 179.007 176.870 -0.105 0.000 1.073 340 L CA 2.466 57.210 54.840 -0.160 0.000 0.748 340 L CB -0.865 40.951 42.059 -0.405 0.000 0.891 340 L HN 0.402 nan 8.230 nan 0.000 0.431 341 F N 0.647 120.553 119.950 -0.074 0.000 2.134 341 F HA -0.207 4.316 4.527 -0.006 0.000 0.299 341 F C 2.351 178.106 175.800 -0.075 0.000 1.097 341 F CA 2.069 60.031 58.000 -0.063 0.000 1.264 341 F CB -0.194 38.774 39.000 -0.054 0.000 1.001 341 F HN 0.258 nan 8.300 nan 0.000 0.479 342 E N -0.962 119.338 120.200 0.166 0.000 2.150 342 E HA -0.197 4.149 4.350 -0.007 0.000 0.193 342 E C 2.358 178.922 176.600 -0.060 0.000 0.985 342 E CA 1.120 57.558 56.400 0.064 0.000 0.814 342 E CB -0.290 29.451 29.700 0.068 0.000 0.752 342 E HN 0.347 nan 8.360 nan 0.000 0.466 343 S N 0.701 116.344 115.700 -0.095 0.000 2.356 343 S HA -0.123 4.343 4.470 -0.007 0.000 0.223 343 S C 1.975 176.475 174.600 -0.165 0.000 1.032 343 S CA 0.870 59.000 58.200 -0.117 0.000 1.005 343 S CB -0.136 62.987 63.200 -0.128 0.000 0.867 343 S HN 0.186 nan 8.310 nan 0.000 0.449 344 I N 1.233 121.648 120.570 -0.258 0.000 2.394 344 I HA -0.110 4.057 4.170 -0.007 0.000 0.251 344 I C 2.669 178.624 176.117 -0.269 0.000 1.136 344 I CA 1.426 62.547 61.300 -0.299 0.000 1.425 344 I CB -0.407 37.353 38.000 -0.399 0.000 1.079 344 I HN 0.508 nan 8.210 nan 0.000 0.425 345 E N 1.527 121.539 120.200 -0.314 0.000 2.106 345 E HA -0.204 4.142 4.350 -0.007 0.000 0.192 345 E C 2.345 178.905 176.600 -0.066 0.000 0.984 345 E CA 0.907 57.183 56.400 -0.207 0.000 0.806 345 E CB 0.112 29.696 29.700 -0.194 0.000 0.750 345 E HN 0.402 nan 8.360 nan 0.000 0.458 346 R N 0.387 120.855 120.500 -0.052 0.000 2.096 346 R HA -0.143 4.193 4.340 -0.007 0.000 0.235 346 R C 2.058 178.345 176.300 -0.022 0.000 1.127 346 R CA 1.585 57.681 56.100 -0.008 0.000 0.968 346 R CB -0.347 29.948 30.300 -0.008 0.000 0.861 346 R HN 0.228 nan 8.270 nan 0.000 0.440 347 D N 0.563 120.929 120.400 -0.056 0.000 2.178 347 D HA -0.147 4.489 4.640 -0.007 0.000 0.201 347 D C 1.851 178.124 176.300 -0.044 0.000 0.980 347 D CA 1.105 55.074 54.000 -0.052 0.000 0.842 347 D CB 0.208 40.961 40.800 -0.078 0.000 0.948 347 D HN 0.211 nan 8.370 nan 0.000 0.472 348 Q N -0.585 119.183 119.800 -0.052 0.000 2.172 348 Q HA -0.072 4.264 4.340 -0.007 0.000 0.200 348 Q C 2.278 178.264 176.000 -0.022 0.000 0.964 348 Q CA 0.826 56.605 55.803 -0.039 0.000 0.855 348 Q CB 0.271 28.980 28.738 -0.047 0.000 0.918 348 Q HN 0.274 nan 8.270 nan 0.000 0.444 349 V N 0.733 120.643 119.914 -0.006 0.000 2.358 349 V HA -0.241 3.875 4.120 -0.007 0.000 0.246 349 V C 2.275 178.364 176.094 -0.008 0.000 1.047 349 V CA 1.653 63.950 62.300 -0.004 0.000 1.035 349 V CB -0.557 31.289 31.823 0.039 0.000 0.658 349 V HN 0.289 nan 8.190 nan 0.000 0.452 350 R N 0.086 120.583 120.500 -0.004 0.000 2.083 350 R HA -0.123 4.213 4.340 -0.007 0.000 0.237 350 R C 2.457 178.752 176.300 -0.009 0.000 1.137 350 R CA 1.571 57.669 56.100 -0.004 0.000 0.951 350 R CB -0.156 30.142 30.300 -0.005 0.000 0.851 350 R HN 0.402 nan 8.270 nan 0.000 0.434 351 R N -1.095 119.397 120.500 -0.014 0.000 2.307 351 R HA 0.007 4.343 4.340 -0.007 0.000 0.199 351 R C 0.992 177.283 176.300 -0.015 0.000 1.000 351 R CA 0.650 56.742 56.100 -0.014 0.000 1.023 351 R CB 0.313 30.604 30.300 -0.016 0.000 0.908 351 R HN 0.562 nan 8.270 nan 0.000 0.473 352 G N 0.473 109.262 108.800 -0.019 0.000 2.157 352 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.248 352 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.248 352 G C 0.749 175.634 174.900 -0.026 0.000 0.979 352 G CA 0.453 45.539 45.100 -0.023 0.000 0.650 352 G HN 0.327 nan 8.290 nan 0.000 0.529 353 V N -2.136 117.764 119.914 -0.024 0.000 3.406 353 V HA 0.690 4.806 4.120 -0.007 0.000 0.263 353 V C 0.813 176.890 176.094 -0.028 0.000 1.172 353 V CA 1.303 63.591 62.300 -0.021 0.000 1.140 353 V CB 0.414 32.230 31.823 -0.013 0.000 0.784 353 V HN 1.034 nan 8.190 nan 0.000 0.467 354 L N 0.797 121.995 121.223 -0.042 0.000 2.381 354 L HA 0.896 5.232 4.340 -0.007 0.000 0.274 354 L C 0.492 177.283 176.870 -0.133 0.000 0.988 354 L CA 0.529 55.332 54.840 -0.062 0.000 0.824 354 L CB 1.203 43.244 42.059 -0.030 0.000 1.263 354 L HN 0.500 nan 8.230 nan 0.000 0.410 355 A N 3.222 125.947 122.820 -0.158 0.000 5.110 355 A HA -0.040 4.276 4.320 -0.007 0.000 0.349 355 A C 0.941 178.432 177.584 -0.155 0.000 1.690 355 A CA 3.190 55.102 52.037 -0.208 0.000 0.696 355 A CB -2.520 16.228 19.000 -0.420 0.000 1.479 355 A HN 2.455 nan 8.150 nan 0.000 0.403 356 T N 0.000 114.448 114.554 -0.177 0.000 3.816 356 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 356 T CA 0.000 nan 62.100 nan 0.000 1.349 356 T CB 0.000 nan 68.868 nan 0.000 0.612 356 T HN 0.000 nan 8.240 nan 0.000 0.658