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 1ogl_1_A DATA FIRST_RESID 9 DATA SEQUENCE RVPARVLNSL AHLQDGLNIF MDPDWRQIRH VDDWALAITM ESAELIDSYP DATA SEQUENCE WKWWKNVKAQ TDMHNVRIEI ADILHFSLSG EIQKRTQDXX XXDDVALKSL DATA SEQUENCE KEMGFFCRPP AXXXXXXXXX XXXXXXXXXX XDELLELMFF PLTEVASAVA DATA SEQUENCE TFRNIIQLAS IYRFDLITKG LLLAAQDLDF NLVGYYVAKY TLNQIRQLKG DATA SEQUENCE YKEGVYVKVR EGVEDNELLH ECVQSVSVED VLNEGTYLKA WEKIACSVFD DATA SEQUENCE AFGMPEEERR HAYDWLKSAA 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.274 176.300 -0.044 0.000 0.893 9 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 9 R CB 0.000 30.279 30.300 -0.034 0.000 0.687 10 V N 1.794 121.678 119.914 -0.049 0.000 2.408 10 V HA 0.475 4.594 4.120 -0.001 0.000 0.267 10 V C -1.997 174.047 176.094 -0.083 0.000 1.047 10 V CA -1.417 60.843 62.300 -0.066 0.000 0.937 10 V CB 0.444 32.232 31.823 -0.058 0.000 0.999 10 V HN 0.603 nan 8.190 nan 0.000 0.472 11 P HA 0.251 nan 4.420 nan 0.000 0.272 11 P C 0.828 178.046 177.300 -0.137 0.000 1.223 11 P CA -0.230 62.795 63.100 -0.126 0.000 0.784 11 P CB 0.946 32.548 31.700 -0.163 0.000 0.923 12 A N 3.486 126.245 122.820 -0.101 0.000 1.948 12 A HA -0.249 4.071 4.320 -0.001 0.000 0.220 12 A C 2.031 179.554 177.584 -0.102 0.000 1.177 12 A CA 1.921 53.910 52.037 -0.081 0.000 0.636 12 A CB -0.908 18.059 19.000 -0.055 0.000 0.815 12 A HN 0.710 nan 8.150 nan 0.000 0.449 13 R N -0.631 119.783 120.500 -0.143 0.000 2.193 13 R HA 0.051 4.391 4.340 -0.001 0.000 0.213 13 R C 1.441 177.580 176.300 -0.269 0.000 1.055 13 R CA 1.306 57.318 56.100 -0.147 0.000 0.995 13 R CB -0.618 29.622 30.300 -0.100 0.000 0.893 13 R HN 0.237 nan 8.270 nan 0.000 0.459 14 V N 1.479 121.125 119.914 -0.446 0.000 2.358 14 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 14 V C 2.327 178.368 176.094 -0.090 0.000 1.047 14 V CA 1.163 63.168 62.300 -0.492 0.000 1.035 14 V CB -0.412 31.130 31.823 -0.468 0.000 0.658 14 V HN 0.179 nan 8.190 nan 0.000 0.452 15 L N 0.650 121.821 121.223 -0.086 0.000 1.989 15 L HA -0.146 4.194 4.340 -0.001 0.000 0.211 15 L C 2.334 179.207 176.870 0.005 0.000 1.071 15 L CA 1.806 56.625 54.840 -0.035 0.000 0.749 15 L CB -1.720 40.314 42.059 -0.041 0.000 0.890 15 L HN 0.369 nan 8.230 nan 0.000 0.431 16 N N -0.666 118.034 118.700 -0.001 0.000 2.104 16 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 16 N C 1.962 177.532 175.510 0.100 0.000 1.024 16 N CA 1.584 54.653 53.050 0.032 0.000 0.853 16 N CB -0.376 38.111 38.487 -0.000 0.000 1.008 16 N HN 0.253 nan 8.380 nan 0.000 0.424 17 S N 1.028 116.806 115.700 0.130 0.000 2.356 17 S HA -0.055 4.415 4.470 -0.001 0.000 0.223 17 S C 1.928 176.764 174.600 0.394 0.000 1.032 17 S CA 0.508 58.876 58.200 0.280 0.000 1.005 17 S CB -0.271 63.104 63.200 0.291 0.000 0.867 17 S HN 0.121 nan 8.310 nan 0.000 0.449 18 L N 1.783 123.209 121.223 0.337 0.000 1.990 18 L HA -0.143 4.196 4.340 -0.001 0.000 0.213 18 L C 2.627 179.506 176.870 0.014 0.000 1.072 18 L CA 2.033 56.905 54.840 0.053 0.000 0.755 18 L CB -1.547 40.420 42.059 -0.154 0.000 0.889 18 L HN 0.327 nan 8.230 nan 0.000 0.432 19 A N -1.826 121.024 122.820 0.050 0.000 1.933 19 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 19 A C 2.265 179.958 177.584 0.182 0.000 1.175 19 A CA 1.840 53.921 52.037 0.073 0.000 0.628 19 A CB -0.858 18.183 19.000 0.069 0.000 0.814 19 A HN 0.644 nan 8.150 nan 0.000 0.444 20 H N 0.044 119.196 119.070 0.137 0.000 2.357 20 H HA 0.011 4.566 4.556 -0.001 0.000 0.301 20 H C 1.717 177.261 175.328 0.359 0.000 1.082 20 H CA 1.789 57.952 56.048 0.193 0.000 1.342 20 H CB -0.285 29.519 29.762 0.070 0.000 1.389 20 H HN 0.356 nan 8.280 nan 0.000 0.511 21 L N -0.126 121.204 121.223 0.179 0.000 2.042 21 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 21 L C 2.588 179.564 176.870 0.177 0.000 1.076 21 L CA 1.778 56.650 54.840 0.054 0.000 0.749 21 L CB -0.574 41.474 42.059 -0.018 0.000 0.893 21 L HN 0.360 nan 8.230 nan 0.000 0.432 22 Q N 0.350 120.275 119.800 0.208 0.000 2.124 22 Q HA -0.241 4.099 4.340 -0.001 0.000 0.202 22 Q C 1.731 177.750 176.000 0.033 0.000 0.977 22 Q CA 1.862 57.744 55.803 0.132 0.000 0.850 22 Q CB -0.275 28.491 28.738 0.047 0.000 0.901 22 Q HN 0.352 nan 8.270 nan 0.000 0.429 23 D N -1.161 119.342 120.400 0.172 0.000 2.133 23 D HA -0.130 4.509 4.640 -0.001 0.000 0.195 23 D C 1.696 178.159 176.300 0.271 0.000 0.997 23 D CA 1.674 55.888 54.000 0.355 0.000 0.840 23 D CB -0.676 40.411 40.800 0.479 0.000 0.947 23 D HN 0.403 nan 8.370 nan 0.000 0.452 24 G N 0.236 109.145 108.800 0.182 0.000 2.402 24 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.216 24 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.216 24 G C 1.917 176.718 174.900 -0.165 0.000 1.162 24 G CA 0.632 45.579 45.100 -0.254 0.000 0.777 24 G HN 0.349 nan 8.290 nan 0.000 0.539 25 L N 0.418 121.609 121.223 -0.054 0.000 2.012 25 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 25 L C 2.730 179.521 176.870 -0.131 0.000 1.073 25 L CA 1.586 56.365 54.840 -0.101 0.000 0.748 25 L CB -0.605 41.406 42.059 -0.078 0.000 0.891 25 L HN 0.299 nan 8.230 nan 0.000 0.431 26 N N -0.022 118.511 118.700 -0.278 0.000 2.166 26 N HA -0.164 4.575 4.740 -0.001 0.000 0.186 26 N C 1.950 177.328 175.510 -0.220 0.000 1.019 26 N CA 0.953 53.690 53.050 -0.522 0.000 0.856 26 N CB -0.092 37.443 38.487 -1.587 0.000 0.993 26 N HN 0.279 nan 8.380 nan 0.000 0.426 27 I N 0.355 120.931 120.570 0.010 0.000 2.315 27 I HA -0.246 3.924 4.170 -0.001 0.000 0.248 27 I C 2.018 178.177 176.117 0.069 0.000 1.117 27 I CA 0.835 62.246 61.300 0.185 0.000 1.404 27 I CB -0.143 37.973 38.000 0.195 0.000 1.071 27 I HN 0.120 nan 8.210 nan 0.000 0.419 28 F N 1.246 121.131 119.950 -0.108 0.000 2.134 28 F HA -0.269 4.258 4.527 -0.001 0.000 0.299 28 F C 2.373 178.133 175.800 -0.067 0.000 1.097 28 F CA 1.678 59.609 58.000 -0.116 0.000 1.264 28 F CB -0.084 38.811 39.000 -0.175 0.000 1.001 28 F HN -0.061 nan 8.300 nan 0.000 0.479 29 M N -0.941 118.594 119.600 -0.109 0.000 2.236 29 M HA 0.020 4.500 4.480 -0.001 0.000 0.266 29 M C -0.218 176.010 176.300 -0.120 0.000 1.070 29 M CA 1.069 56.269 55.300 -0.167 0.000 1.137 29 M CB -0.872 31.711 32.600 -0.028 0.000 1.378 29 M HN 0.073 nan 8.290 nan 0.000 0.426 30 D N 0.233 120.630 120.400 -0.005 0.000 2.478 30 D HA 0.255 4.895 4.640 -0.001 0.000 0.240 30 D C -2.169 174.253 176.300 0.203 0.000 1.364 30 D CA -1.572 52.483 54.000 0.090 0.000 0.987 30 D CB 2.062 42.959 40.800 0.162 0.000 1.328 30 D HN -0.144 nan 8.370 nan 0.000 0.584 31 P HA 0.024 nan 4.420 nan 0.000 0.223 31 P C 0.087 177.486 177.300 0.165 0.000 1.151 31 P CA 0.640 63.836 63.100 0.160 0.000 0.787 31 P CB 0.541 32.284 31.700 0.071 0.000 0.788 32 D N -0.649 119.828 120.400 0.128 0.000 2.395 32 D HA -0.011 4.628 4.640 -0.001 0.000 0.226 32 D C 1.650 177.995 176.300 0.075 0.000 1.146 32 D CA -0.246 53.788 54.000 0.057 0.000 0.830 32 D CB -0.684 40.141 40.800 0.041 0.000 0.958 32 D HN 0.401 nan 8.370 nan 0.000 0.501 33 W N 1.214 122.553 121.300 0.065 0.000 2.350 33 W HA -0.131 4.528 4.660 -0.001 0.000 0.289 33 W C 1.283 177.864 176.519 0.103 0.000 1.215 33 W CA 0.163 57.568 57.345 0.101 0.000 1.236 33 W CB -0.744 28.805 29.460 0.148 0.000 1.130 33 W HN -0.045 nan 8.180 nan 0.000 0.541 34 R N 0.477 120.511 120.500 -0.776 0.000 2.189 34 R HA -0.106 4.233 4.340 -0.001 0.000 0.223 34 R C 2.470 178.562 176.300 -0.346 0.000 1.092 34 R CA 1.502 57.119 56.100 -0.805 0.000 0.989 34 R CB -0.052 29.697 30.300 -0.919 0.000 0.876 34 R HN 0.098 nan 8.270 nan 0.000 0.457 35 Q N -0.697 118.979 119.800 -0.208 0.000 2.376 35 Q HA 0.083 4.423 4.340 -0.001 0.000 0.206 35 Q C 1.556 177.519 176.000 -0.063 0.000 0.921 35 Q CA 0.665 56.394 55.803 -0.123 0.000 0.911 35 Q CB 0.606 29.306 28.738 -0.064 0.000 1.032 35 Q HN 0.298 nan 8.270 nan 0.000 0.510 36 I N -0.367 120.205 120.570 0.003 0.000 3.172 36 I HA 0.063 4.233 4.170 -0.001 0.000 0.278 36 I C 0.976 177.177 176.117 0.141 0.000 1.174 36 I CA 0.152 61.509 61.300 0.095 0.000 1.445 36 I CB -0.057 38.014 38.000 0.119 0.000 1.175 36 I HN 0.011 nan 8.210 nan 0.000 0.447 37 R N 0.254 120.821 120.500 0.112 0.000 2.543 37 R HA 0.359 4.698 4.340 -0.001 0.000 0.268 37 R C -0.967 175.302 176.300 -0.052 0.000 1.067 37 R CA 0.128 56.316 56.100 0.146 0.000 1.142 37 R CB 0.566 31.116 30.300 0.417 0.000 1.110 37 R HN 0.111 nan 8.270 nan 0.000 0.549 38 H N -0.698 118.385 119.070 0.021 0.000 2.977 38 H HA 0.246 4.801 4.556 -0.001 0.000 0.350 38 H C 0.346 175.713 175.328 0.066 0.000 1.238 38 H CA -0.610 55.469 56.048 0.051 0.000 1.124 38 H CB 1.535 31.299 29.762 0.003 0.000 1.866 38 H HN 0.263 nan 8.280 nan 0.000 0.550 39 V N 0.493 120.555 119.914 0.246 0.000 2.490 39 V HA -0.201 3.918 4.120 -0.001 0.000 0.250 39 V C 1.086 177.424 176.094 0.407 0.000 1.061 39 V CA 2.149 64.647 62.300 0.329 0.000 1.064 39 V CB -0.191 31.667 31.823 0.059 0.000 0.670 39 V HN 0.710 nan 8.190 nan 0.000 0.461 40 D N -0.310 120.242 120.400 0.254 0.000 2.178 40 D HA -0.126 4.513 4.640 -0.001 0.000 0.202 40 D C 1.836 178.205 176.300 0.114 0.000 0.974 40 D CA 1.080 55.240 54.000 0.266 0.000 0.841 40 D CB -0.162 40.736 40.800 0.162 0.000 0.953 40 D HN 0.477 nan 8.370 nan 0.000 0.478 41 D N 0.103 120.455 120.400 -0.081 0.000 2.092 41 D HA -0.174 4.466 4.640 -0.001 0.000 0.193 41 D C 2.133 178.229 176.300 -0.341 0.000 0.994 41 D CA 0.879 54.674 54.000 -0.343 0.000 0.828 41 D CB -0.665 39.718 40.800 -0.695 0.000 0.963 41 D HN 0.430 nan 8.370 nan 0.000 0.450 42 W N 1.687 123.086 121.300 0.164 0.000 2.388 42 W HA 0.019 4.679 4.660 -0.001 0.000 0.294 42 W C 2.681 179.380 176.519 0.300 0.000 1.212 42 W CA 0.605 58.045 57.345 0.158 0.000 1.271 42 W CB -0.414 29.018 29.460 -0.046 0.000 1.126 42 W HN -0.062 nan 8.180 nan 0.000 0.535 43 A N 0.472 123.659 122.820 0.612 0.000 1.898 43 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 43 A C 1.941 179.655 177.584 0.216 0.000 1.181 43 A CA 1.595 53.926 52.037 0.490 0.000 0.620 43 A CB -0.946 18.334 19.000 0.467 0.000 0.819 43 A HN 0.293 nan 8.150 nan 0.000 0.442 44 L N -0.213 121.083 121.223 0.122 0.000 2.017 44 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 44 L C 2.602 179.438 176.870 -0.056 0.000 1.073 44 L CA 2.355 57.204 54.840 0.016 0.000 0.745 44 L CB -0.743 41.298 42.059 -0.031 0.000 0.894 44 L HN 0.314 nan 8.230 nan 0.000 0.432 45 A N -0.381 122.346 122.820 -0.156 0.000 1.898 45 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 45 A C 2.261 179.668 177.584 -0.295 0.000 1.181 45 A CA 1.821 53.582 52.037 -0.460 0.000 0.620 45 A CB -0.865 17.473 19.000 -1.104 0.000 0.819 45 A HN 0.517 nan 8.150 nan 0.000 0.442 46 I N -0.278 120.296 120.570 0.006 0.000 2.286 46 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 46 I C 2.510 178.712 176.117 0.141 0.000 1.115 46 I CA 1.670 63.090 61.300 0.201 0.000 1.392 46 I CB -0.516 37.687 38.000 0.338 0.000 1.065 46 I HN 0.253 nan 8.210 nan 0.000 0.418 47 T N 0.645 115.251 114.554 0.087 0.000 2.737 47 T HA -0.123 4.226 4.350 -0.001 0.000 0.265 47 T C 1.943 176.664 174.700 0.036 0.000 1.038 47 T CA 1.213 63.349 62.100 0.061 0.000 1.144 47 T CB -0.065 68.824 68.868 0.035 0.000 0.866 47 T HN 0.151 nan 8.240 nan 0.000 0.434 48 M N 1.104 120.704 119.600 0.000 0.000 2.175 48 M HA 0.026 4.506 4.480 -0.001 0.000 0.264 48 M C 2.227 178.542 176.300 0.024 0.000 1.063 48 M CA 1.260 56.556 55.300 -0.006 0.000 1.119 48 M CB -0.965 31.610 32.600 -0.041 0.000 1.377 48 M HN 0.188 nan 8.290 nan 0.000 0.415 49 E N 0.027 120.258 120.200 0.050 0.000 2.107 49 E HA -0.048 4.302 4.350 -0.001 0.000 0.191 49 E C 2.205 178.859 176.600 0.090 0.000 0.982 49 E CA 0.928 57.396 56.400 0.112 0.000 0.809 49 E CB -0.244 29.599 29.700 0.239 0.000 0.756 49 E HN 0.388 nan 8.360 nan 0.000 0.459 50 S N 1.180 116.950 115.700 0.116 0.000 2.368 50 S HA -0.148 4.321 4.470 -0.001 0.000 0.225 50 S C 2.115 176.733 174.600 0.030 0.000 1.030 50 S CA 1.111 59.379 58.200 0.113 0.000 0.999 50 S CB -0.188 63.148 63.200 0.227 0.000 0.844 50 S HN 0.399 nan 8.310 nan 0.000 0.459 51 A N 1.281 124.114 122.820 0.021 0.000 1.908 51 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 51 A C 2.052 179.630 177.584 -0.011 0.000 1.181 51 A CA 1.804 53.828 52.037 -0.021 0.000 0.627 51 A CB -0.605 18.385 19.000 -0.017 0.000 0.818 51 A HN 0.408 nan 8.150 nan 0.000 0.445 52 E N -0.437 119.770 120.200 0.012 0.000 2.106 52 E HA -0.095 4.254 4.350 -0.001 0.000 0.192 52 E C 1.854 178.455 176.600 0.001 0.000 0.984 52 E CA 0.804 57.217 56.400 0.022 0.000 0.806 52 E CB -0.307 29.412 29.700 0.032 0.000 0.750 52 E HN 0.593 nan 8.360 nan 0.000 0.458 53 L N 0.026 121.220 121.223 -0.049 0.000 1.970 53 L HA -0.201 4.138 4.340 -0.001 0.000 0.212 53 L C 2.125 178.999 176.870 0.007 0.000 1.071 53 L CA 1.488 56.260 54.840 -0.115 0.000 0.751 53 L CB -0.230 41.603 42.059 -0.378 0.000 0.889 53 L HN 0.194 nan 8.230 nan 0.000 0.432 54 I N -0.028 120.529 120.570 -0.023 0.000 2.315 54 I HA -0.345 3.824 4.170 -0.001 0.000 0.251 54 I C 1.883 178.116 176.117 0.194 0.000 1.125 54 I CA 1.601 62.926 61.300 0.041 0.000 1.392 54 I CB -0.377 37.540 38.000 -0.138 0.000 1.065 54 I HN 0.378 nan 8.210 nan 0.000 0.424 55 D N 0.010 120.501 120.400 0.151 0.000 2.312 55 D HA -0.096 4.543 4.640 -0.001 0.000 0.211 55 D C 2.137 178.561 176.300 0.208 0.000 0.964 55 D CA 0.724 54.892 54.000 0.280 0.000 0.877 55 D CB 0.119 41.044 40.800 0.208 0.000 0.924 55 D HN 0.173 nan 8.370 nan 0.000 0.515 56 S N -0.853 114.919 115.700 0.120 0.000 2.474 56 S HA -0.085 4.385 4.470 -0.001 0.000 0.235 56 S C 0.247 174.821 174.600 -0.043 0.000 0.997 56 S CA 0.424 58.615 58.200 -0.015 0.000 0.949 56 S CB -0.131 62.977 63.200 -0.154 0.000 0.766 56 S HN 0.285 nan 8.310 nan 0.000 0.517 57 Y N 1.567 121.922 120.300 0.091 0.000 2.376 57 Y HA 0.352 4.902 4.550 -0.001 0.000 0.325 57 Y C -2.237 173.729 175.900 0.111 0.000 1.199 57 Y CA -2.516 55.642 58.100 0.098 0.000 1.206 57 Y CB 0.570 39.107 38.460 0.128 0.000 1.229 57 Y HN -0.099 nan 8.280 nan 0.000 0.480 58 P HA -0.028 nan 4.420 nan 0.000 0.230 58 P C 0.397 177.709 177.300 0.021 0.000 1.791 58 P CA 0.056 63.153 63.100 -0.004 0.000 1.020 58 P CB -0.526 31.154 31.700 -0.033 0.000 1.977 59 W N 1.842 123.124 121.300 -0.031 0.000 2.584 59 W HA 0.073 4.733 4.660 -0.001 0.000 0.264 59 W C -0.234 176.199 176.519 -0.143 0.000 1.264 59 W CA -0.317 57.015 57.345 -0.021 0.000 1.306 59 W CB -0.850 28.619 29.460 0.016 0.000 1.110 59 W HN 0.026 nan 8.180 nan 0.000 0.606 60 K N 2.175 121.861 120.400 -1.190 0.000 2.307 60 K HA -0.036 4.283 4.320 -0.001 0.000 0.285 60 K C 0.743 176.674 176.600 -1.115 0.000 1.073 60 K CA 0.196 55.371 56.287 -1.852 0.000 0.996 60 K CB -0.174 30.786 32.500 -2.566 0.000 0.994 60 K HN 0.274 nan 8.250 nan 0.000 0.452 61 W N 2.535 123.639 121.300 -0.327 0.000 2.387 61 W HA -0.165 4.495 4.660 -0.001 0.000 0.272 61 W C 1.062 177.572 176.519 -0.015 0.000 1.224 61 W CA 0.285 57.595 57.345 -0.057 0.000 1.210 61 W CB -0.664 28.875 29.460 0.130 0.000 1.125 61 W HN 0.761 nan 8.180 nan 0.000 0.572 62 W N 1.012 122.062 121.300 -0.417 0.000 3.197 62 W HA 0.433 5.092 4.660 -0.001 0.000 0.274 62 W C 0.388 176.798 176.519 -0.182 0.000 1.297 62 W CA -0.762 56.463 57.345 -0.200 0.000 1.662 62 W CB -0.489 28.816 29.460 -0.258 0.000 1.106 62 W HN -0.373 nan 8.180 nan 0.000 0.663 63 K N 2.335 122.307 120.400 -0.713 0.000 2.201 63 K HA 0.166 4.485 4.320 -0.001 0.000 0.278 63 K C -0.351 176.096 176.600 -0.255 0.000 1.027 63 K CA -0.559 55.447 56.287 -0.469 0.000 0.909 63 K CB 0.771 32.880 32.500 -0.651 0.000 1.062 63 K HN 0.049 nan 8.250 nan 0.000 0.465 64 N N 0.549 119.164 118.700 -0.142 0.000 2.479 64 N HA 0.070 4.810 4.740 -0.001 0.000 0.257 64 N C -0.939 174.509 175.510 -0.104 0.000 1.232 64 N CA -0.262 52.736 53.050 -0.088 0.000 0.920 64 N CB 0.854 39.311 38.487 -0.050 0.000 1.105 64 N HN 0.089 nan 8.380 nan 0.000 0.444 65 V N 2.025 121.895 119.914 -0.074 0.000 2.409 65 V HA 0.133 4.252 4.120 -0.001 0.000 0.291 65 V C 0.613 176.677 176.094 -0.050 0.000 1.020 65 V CA -0.499 61.757 62.300 -0.073 0.000 0.848 65 V CB 1.342 33.129 31.823 -0.060 0.000 0.990 65 V HN 0.785 nan 8.190 nan 0.000 0.430 66 K N 4.955 125.321 120.400 -0.056 0.000 2.017 66 K HA 0.536 4.855 4.320 -0.001 0.000 0.207 66 K C 0.709 177.288 176.600 -0.034 0.000 1.035 66 K CA 0.748 57.010 56.287 -0.042 0.000 0.947 66 K CB 0.059 32.532 32.500 -0.046 0.000 0.749 66 K HN 0.612 nan 8.250 nan 0.000 0.443 67 A N 0.797 123.593 122.820 -0.040 0.000 2.380 67 A HA 0.391 4.711 4.320 -0.001 0.000 0.315 67 A C -1.075 176.486 177.584 -0.038 0.000 1.101 67 A CA -0.865 51.151 52.037 -0.036 0.000 0.771 67 A CB 1.194 20.170 19.000 -0.040 0.000 1.287 67 A HN 0.308 nan 8.150 nan 0.000 0.436 68 Q N 0.177 119.957 119.800 -0.032 0.000 2.317 68 Q HA 0.367 4.707 4.340 -0.001 0.000 0.229 68 Q C -0.152 175.804 176.000 -0.073 0.000 0.984 68 Q CA -0.313 55.470 55.803 -0.033 0.000 0.911 68 Q CB 0.589 29.319 28.738 -0.014 0.000 1.217 68 Q HN 0.744 nan 8.270 nan 0.000 0.501 69 T N 1.552 116.038 114.554 -0.113 0.000 2.946 69 T HA -0.083 4.266 4.350 -0.001 0.000 0.312 69 T C -0.148 174.435 174.700 -0.195 0.000 1.066 69 T CA 0.157 62.110 62.100 -0.244 0.000 1.138 69 T CB 0.136 68.691 68.868 -0.522 0.000 1.014 69 T HN 0.404 nan 8.240 nan 0.000 0.544 70 D N 3.308 123.591 120.400 -0.196 0.000 2.411 70 D HA 0.094 4.733 4.640 -0.001 0.000 0.225 70 D C 0.971 177.175 176.300 -0.161 0.000 1.156 70 D CA -0.539 53.382 54.000 -0.132 0.000 0.874 70 D CB 0.553 41.294 40.800 -0.098 0.000 1.034 70 D HN 0.262 nan 8.370 nan 0.000 0.502 71 M N 2.547 122.074 119.600 -0.122 0.000 2.394 71 M HA -0.108 4.372 4.480 -0.001 0.000 0.264 71 M C 1.550 177.769 176.300 -0.136 0.000 1.073 71 M CA 0.782 56.009 55.300 -0.122 0.000 1.111 71 M CB -1.243 31.319 32.600 -0.063 0.000 1.401 71 M HN 0.547 nan 8.290 nan 0.000 0.448 72 H N 1.205 120.165 119.070 -0.183 0.000 2.353 72 H HA -0.046 4.510 4.556 -0.001 0.000 0.300 72 H C 1.859 177.044 175.328 -0.239 0.000 1.090 72 H CA 1.870 57.783 56.048 -0.225 0.000 1.327 72 H CB -0.073 29.584 29.762 -0.175 0.000 1.383 72 H HN 0.362 nan 8.280 nan 0.000 0.508 73 N N -0.253 118.236 118.700 -0.352 0.000 2.106 73 N HA -0.131 4.608 4.740 -0.001 0.000 0.188 73 N C 2.040 177.369 175.510 -0.302 0.000 1.029 73 N CA 1.487 54.327 53.050 -0.349 0.000 0.848 73 N CB 0.005 38.369 38.487 -0.205 0.000 1.007 73 N HN 0.221 nan 8.380 nan 0.000 0.423 74 V N 1.961 121.723 119.914 -0.253 0.000 2.282 74 V HA -0.274 3.846 4.120 -0.001 0.000 0.249 74 V C 2.390 178.351 176.094 -0.222 0.000 1.057 74 V CA 1.666 63.850 62.300 -0.193 0.000 1.032 74 V CB -0.520 31.232 31.823 -0.119 0.000 0.645 74 V HN 0.308 nan 8.190 nan 0.000 0.447 75 R N -0.212 120.068 120.500 -0.367 0.000 2.083 75 R HA -0.159 4.181 4.340 -0.001 0.000 0.237 75 R C 2.391 178.347 176.300 -0.574 0.000 1.137 75 R CA 2.177 57.892 56.100 -0.643 0.000 0.951 75 R CB -0.573 29.013 30.300 -1.191 0.000 0.851 75 R HN 0.717 nan 8.270 nan 0.000 0.434 76 I N 0.004 120.256 120.570 -0.530 0.000 2.439 76 I HA -0.150 4.019 4.170 -0.001 0.000 0.251 76 I C 1.374 177.445 176.117 -0.075 0.000 1.139 76 I CA 1.567 62.684 61.300 -0.305 0.000 1.438 76 I CB -0.066 37.762 38.000 -0.287 0.000 1.085 76 I HN 0.090 nan 8.210 nan 0.000 0.427 77 E N 1.259 121.398 120.200 -0.102 0.000 2.153 77 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 77 E C 2.178 178.812 176.600 0.057 0.000 0.988 77 E CA 1.535 57.924 56.400 -0.020 0.000 0.811 77 E CB -0.127 29.525 29.700 -0.080 0.000 0.746 77 E HN 0.621 nan 8.360 nan 0.000 0.466 78 I N 0.648 121.261 120.570 0.072 0.000 2.202 78 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 78 I C 2.457 178.724 176.117 0.250 0.000 1.091 78 I CA 0.852 62.276 61.300 0.206 0.000 1.368 78 I CB -0.253 37.914 38.000 0.277 0.000 1.058 78 I HN 0.113 nan 8.210 nan 0.000 0.410 79 A N 0.582 123.567 122.820 0.275 0.000 1.908 79 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 79 A C 1.911 179.681 177.584 0.310 0.000 1.181 79 A CA 2.162 54.391 52.037 0.319 0.000 0.627 79 A CB -0.631 18.641 19.000 0.453 0.000 0.818 79 A HN 0.363 nan 8.150 nan 0.000 0.445 80 D N 0.027 120.596 120.400 0.282 0.000 2.144 80 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 80 D C 1.793 178.272 176.300 0.298 0.000 0.984 80 D CA 1.240 55.410 54.000 0.282 0.000 0.834 80 D CB -0.357 40.570 40.800 0.213 0.000 0.955 80 D HN 0.570 nan 8.370 nan 0.000 0.465 81 I N 0.299 121.063 120.570 0.325 0.000 2.353 81 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 81 I C 2.294 178.600 176.117 0.316 0.000 1.119 81 I CA 0.245 61.791 61.300 0.410 0.000 1.417 81 I CB -0.105 38.116 38.000 0.368 0.000 1.078 81 I HN -0.023 nan 8.210 nan 0.000 0.421 82 L N 0.879 122.220 121.223 0.197 0.000 2.043 82 L HA -0.284 4.055 4.340 -0.001 0.000 0.212 82 L C 2.431 179.291 176.870 -0.016 0.000 1.075 82 L CA 2.150 57.029 54.840 0.064 0.000 0.752 82 L CB -0.876 41.169 42.059 -0.022 0.000 0.891 82 L HN 0.242 nan 8.230 nan 0.000 0.432 83 H N -1.677 117.395 119.070 0.004 0.000 2.321 83 H HA -0.217 4.339 4.556 -0.001 0.000 0.295 83 H C 1.890 177.083 175.328 -0.225 0.000 1.102 83 H CA 2.637 58.593 56.048 -0.155 0.000 1.266 83 H CB -0.404 29.124 29.762 -0.391 0.000 1.363 83 H HN 0.346 nan 8.280 nan 0.000 0.492 84 F N -0.453 119.625 119.950 0.214 0.000 2.206 84 F HA -0.136 4.390 4.527 -0.001 0.000 0.298 84 F C 2.827 178.660 175.800 0.055 0.000 1.090 84 F CA 1.166 59.287 58.000 0.202 0.000 1.323 84 F CB -0.819 38.404 39.000 0.372 0.000 1.028 84 F HN 0.085 nan 8.300 nan 0.000 0.492 85 S N 0.407 116.284 115.700 0.294 0.000 2.356 85 S HA -0.154 4.316 4.470 -0.001 0.000 0.223 85 S C 2.180 176.793 174.600 0.021 0.000 1.032 85 S CA 1.226 59.568 58.200 0.237 0.000 1.005 85 S CB -0.501 62.837 63.200 0.230 0.000 0.867 85 S HN 0.312 nan 8.310 nan 0.000 0.449 86 L N 0.925 122.112 121.223 -0.059 0.000 2.042 86 L HA -0.092 4.248 4.340 -0.001 0.000 0.210 86 L C 2.761 179.484 176.870 -0.246 0.000 1.076 86 L CA 1.392 56.158 54.840 -0.122 0.000 0.749 86 L CB -0.674 41.303 42.059 -0.136 0.000 0.893 86 L HN 0.302 nan 8.230 nan 0.000 0.432 87 S N 0.029 115.443 115.700 -0.477 0.000 2.368 87 S HA -0.128 4.342 4.470 -0.001 0.000 0.225 87 S C 2.020 175.982 174.600 -1.064 0.000 1.030 87 S CA 1.267 58.905 58.200 -0.937 0.000 0.999 87 S CB -0.583 61.476 63.200 -1.901 0.000 0.844 87 S HN 0.617 nan 8.310 nan 0.000 0.459 88 G N 1.099 109.230 108.800 -1.115 0.000 2.408 88 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.217 88 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.217 88 G C 1.243 175.677 174.900 -0.777 0.000 1.150 88 G CA 0.481 44.712 45.100 -1.448 0.000 0.776 88 G HN 0.492 nan 8.290 nan 0.000 0.542 89 E N -0.002 120.022 120.200 -0.293 0.000 2.058 89 E HA -0.116 4.233 4.350 -0.001 0.000 0.194 89 E C 2.487 179.094 176.600 0.011 0.000 0.997 89 E CA 0.841 57.265 56.400 0.039 0.000 0.801 89 E CB -0.161 29.579 29.700 0.066 0.000 0.746 89 E HN 0.500 nan 8.360 nan 0.000 0.450 90 I N 0.686 121.238 120.570 -0.029 0.000 2.226 90 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 90 I C 2.650 178.758 176.117 -0.014 0.000 1.100 90 I CA 1.027 62.346 61.300 0.032 0.000 1.374 90 I CB -0.120 37.980 38.000 0.166 0.000 1.057 90 I HN 0.062 nan 8.210 nan 0.000 0.413 91 Q N 1.258 121.037 119.800 -0.035 0.000 2.124 91 Q HA -0.252 4.087 4.340 -0.001 0.000 0.202 91 Q C 2.040 178.058 176.000 0.030 0.000 0.977 91 Q CA 1.695 57.499 55.803 0.002 0.000 0.850 91 Q CB -0.083 28.756 28.738 0.168 0.000 0.901 91 Q HN 0.173 nan 8.270 nan 0.000 0.429 92 K N -0.219 120.227 120.400 0.077 0.000 2.217 92 K HA -0.011 4.309 4.320 -0.001 0.000 0.202 92 K C 1.646 178.299 176.600 0.088 0.000 1.051 92 K CA 1.100 57.479 56.287 0.153 0.000 0.952 92 K CB 0.096 32.790 32.500 0.322 0.000 0.736 92 K HN 0.154 nan 8.250 nan 0.000 0.453 93 R N -0.859 119.674 120.500 0.055 0.000 2.200 93 R HA 0.047 4.387 4.340 -0.001 0.000 0.208 93 R C 0.696 176.995 176.300 -0.001 0.000 1.033 93 R CA 1.204 57.322 56.100 0.030 0.000 1.000 93 R CB 0.085 30.403 30.300 0.029 0.000 0.906 93 R HN 0.095 nan 8.270 nan 0.000 0.462 94 T N 1.199 115.736 114.554 -0.028 0.000 3.584 94 T HA -0.031 4.319 4.350 -0.001 0.000 0.252 94 T C 0.194 174.875 174.700 -0.032 0.000 1.103 94 T CA 0.121 62.187 62.100 -0.057 0.000 0.977 94 T CB -0.275 68.518 68.868 -0.125 0.000 1.044 94 T HN 0.294 nan 8.240 nan 0.000 0.589 95 Q N 0.699 120.497 119.800 -0.002 0.000 2.461 95 Q HA -0.154 4.185 4.340 -0.001 0.000 0.298 95 Q C -0.839 175.169 176.000 0.014 0.000 1.399 95 Q CA 0.260 56.069 55.803 0.010 0.000 0.778 95 Q CB -0.917 27.823 28.738 0.004 0.000 1.130 95 Q HN 0.459 nan 8.270 nan 0.000 0.407 102 D N 0.397 120.820 120.400 0.038 0.000 2.355 102 D HA 0.095 4.734 4.640 -0.001 0.000 0.206 102 D C 1.901 178.218 176.300 0.029 0.000 1.010 102 D CA 0.547 54.565 54.000 0.031 0.000 0.875 102 D CB 1.265 42.078 40.800 0.021 0.000 0.966 102 D HN 0.147 nan 8.370 nan 0.000 0.512 103 V N 0.704 120.635 119.914 0.029 0.000 3.217 103 V HA 0.015 4.135 4.120 -0.001 0.000 0.264 103 V C 2.285 178.398 176.094 0.032 0.000 1.135 103 V CA 1.135 63.450 62.300 0.026 0.000 1.142 103 V CB -0.537 31.299 31.823 0.021 0.000 0.754 103 V HN 0.073 nan 8.190 nan 0.000 0.484 104 A N 0.895 123.740 122.820 0.041 0.000 1.871 104 A HA 0.051 4.370 4.320 -0.001 0.000 0.211 104 A C 2.046 179.668 177.584 0.064 0.000 1.207 104 A CA 1.303 53.368 52.037 0.047 0.000 0.620 104 A CB -0.425 18.605 19.000 0.050 0.000 0.860 104 A HN 0.454 nan 8.150 nan 0.000 0.450 105 L N 0.843 122.116 121.223 0.082 0.000 2.131 105 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 105 L C 2.338 179.297 176.870 0.149 0.000 1.092 105 L CA 2.690 57.616 54.840 0.143 0.000 0.759 105 L CB -0.440 41.689 42.059 0.117 0.000 0.903 105 L HN 0.527 nan 8.230 nan 0.000 0.435 106 K N -0.740 119.707 120.400 0.078 0.000 2.097 106 K HA -0.116 4.204 4.320 -0.001 0.000 0.205 106 K C 2.040 178.669 176.600 0.048 0.000 1.050 106 K CA 1.489 57.809 56.287 0.055 0.000 0.938 106 K CB -0.731 31.784 32.500 0.025 0.000 0.718 106 K HN 0.442 nan 8.250 nan 0.000 0.442 107 S N 0.441 116.164 115.700 0.039 0.000 2.461 107 S HA -0.017 4.452 4.470 -0.001 0.000 0.228 107 S C 1.902 176.503 174.600 0.001 0.000 1.005 107 S CA 0.151 58.359 58.200 0.013 0.000 0.942 107 S CB -0.164 63.043 63.200 0.013 0.000 0.776 107 S HN 0.240 nan 8.310 nan 0.000 0.514 108 L N 1.552 122.798 121.223 0.037 0.000 2.131 108 L HA 0.302 4.641 4.340 -0.001 0.000 0.206 108 L C 2.413 179.281 176.870 -0.003 0.000 1.087 108 L CA 1.579 56.419 54.840 0.001 0.000 0.767 108 L CB -1.169 40.889 42.059 -0.001 0.000 0.917 108 L HN 0.326 nan 8.230 nan 0.000 0.441 109 K N -0.085 120.407 120.400 0.153 0.000 2.026 109 K HA -0.198 4.122 4.320 -0.001 0.000 0.208 109 K C 1.833 178.438 176.600 0.008 0.000 1.048 109 K CA 1.717 58.115 56.287 0.186 0.000 0.929 109 K CB 0.035 32.640 32.500 0.174 0.000 0.713 109 K HN 0.507 nan 8.250 nan 0.000 0.439 110 E N 0.021 120.202 120.200 -0.032 0.000 2.347 110 E HA -0.175 4.174 4.350 -0.001 0.000 0.196 110 E C 1.761 178.254 176.600 -0.178 0.000 1.008 110 E CA 0.764 57.116 56.400 -0.080 0.000 0.852 110 E CB -0.086 29.584 29.700 -0.050 0.000 0.783 110 E HN 0.292 nan 8.360 nan 0.000 0.505 111 M N 0.232 119.669 119.600 -0.272 0.000 2.492 111 M HA 0.073 4.552 4.480 -0.001 0.000 0.262 111 M C 1.024 176.742 176.300 -0.969 0.000 1.090 111 M CA 1.326 56.296 55.300 -0.549 0.000 1.110 111 M CB 0.431 32.706 32.600 -0.542 0.000 1.407 111 M HN 0.428 nan 8.290 nan 0.000 0.470 112 G N -0.368 108.062 108.800 -0.617 0.000 2.140 112 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.211 112 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.211 112 G C -0.017 174.724 174.900 -0.265 0.000 1.013 112 G CA -0.413 44.437 45.100 -0.416 0.000 0.705 112 G HN 0.397 nan 8.290 nan 0.000 0.508 113 F N -0.125 119.756 119.950 -0.115 0.000 2.684 113 F HA 0.557 5.084 4.527 -0.000 0.000 0.298 113 F C 0.623 176.167 175.800 -0.428 0.000 1.120 113 F CA -1.754 56.106 58.000 -0.233 0.000 1.332 113 F CB -0.164 38.680 39.000 -0.259 0.000 0.986 113 F HN 0.080 nan 8.300 nan 0.000 0.524 114 F N 0.027 120.047 119.950 0.118 0.000 2.458 114 F HA 0.502 5.028 4.527 -0.002 0.000 0.330 114 F C 0.820 176.656 175.800 0.059 0.000 1.082 114 F CA -1.750 56.294 58.000 0.073 0.000 0.995 114 F CB 0.797 39.826 39.000 0.048 0.000 1.170 114 F HN 0.007 nan 8.300 nan 0.000 0.478 115 C N 1.743 121.183 119.300 0.233 0.000 2.354 115 C HA 1.004 5.464 4.460 -0.001 0.000 0.381 115 C C -0.433 174.553 174.990 -0.007 0.000 1.240 115 C CA -0.952 58.116 59.018 0.083 0.000 2.089 115 C CB 1.732 29.487 27.740 0.025 0.000 2.234 115 C HN 1.022 nan 8.230 nan 0.000 0.544 116 R N -0.316 120.082 120.500 -0.170 0.000 2.799 116 R HA 0.792 5.131 4.340 -0.001 0.000 0.270 116 R C -3.244 172.768 176.300 -0.481 0.000 1.010 116 R CA -1.320 54.467 56.100 -0.522 0.000 0.916 116 R CB 0.085 30.216 30.300 -0.281 0.000 1.228 116 R HN 0.475 nan 8.270 nan 0.000 0.469 117 P HA 0.206 nan 4.420 nan 0.000 0.269 117 P C -2.329 174.849 177.300 -0.202 0.000 1.209 117 P CA -0.952 61.936 63.100 -0.353 0.000 0.776 117 P CB -0.188 31.308 31.700 -0.339 0.000 0.876 118 P HA 0.072 nan 4.420 nan 0.000 0.269 118 P C 0.063 177.329 177.300 -0.056 0.000 1.217 118 P CA -0.047 63.007 63.100 -0.077 0.000 0.783 118 P CB 0.061 31.727 31.700 -0.057 0.000 0.898 141 E N 1.804 121.956 120.200 -0.080 0.000 2.273 141 E HA -0.164 4.185 4.350 -0.001 0.000 0.198 141 E C 2.093 178.596 176.600 -0.161 0.000 1.002 141 E CA 0.711 57.050 56.400 -0.102 0.000 0.828 141 E CB -0.315 29.336 29.700 -0.082 0.000 0.747 141 E HN 0.400 nan 8.360 nan 0.000 0.491 142 L N 0.448 121.577 121.223 -0.156 0.000 2.109 142 L HA -0.064 4.276 4.340 -0.001 0.000 0.207 142 L C 2.545 179.277 176.870 -0.229 0.000 1.086 142 L CA 0.685 55.407 54.840 -0.196 0.000 0.760 142 L CB -0.086 41.892 42.059 -0.135 0.000 0.910 142 L HN 0.214 nan 8.230 nan 0.000 0.437 143 L N -0.096 121.016 121.223 -0.186 0.000 2.376 143 L HA -0.158 4.181 4.340 -0.001 0.000 0.219 143 L C 2.208 178.881 176.870 -0.329 0.000 1.133 143 L CA 0.716 55.431 54.840 -0.209 0.000 0.816 143 L CB -0.190 41.797 42.059 -0.121 0.000 0.933 143 L HN 0.404 nan 8.230 nan 0.000 0.449 144 E N -0.286 119.737 120.200 -0.296 0.000 2.494 144 E HA -0.081 4.268 4.350 -0.001 0.000 0.193 144 E C 1.565 177.924 176.600 -0.402 0.000 1.074 144 E CA 0.325 56.526 56.400 -0.331 0.000 0.867 144 E CB 0.158 29.764 29.700 -0.157 0.000 0.924 144 E HN 0.546 nan 8.360 nan 0.000 0.502 145 L N -0.138 120.814 121.223 -0.453 0.000 2.609 145 L HA 0.269 4.609 4.340 -0.001 0.000 0.230 145 L C 0.834 177.463 176.870 -0.401 0.000 1.087 145 L CA -0.006 54.637 54.840 -0.330 0.000 0.874 145 L CB 0.181 41.991 42.059 -0.414 0.000 1.114 145 L HN 0.178 nan 8.230 nan 0.000 0.488 146 M N 0.541 119.714 119.600 -0.712 0.000 2.238 146 M HA 0.379 4.858 4.480 -0.001 0.000 0.350 146 M C -1.240 174.298 176.300 -1.270 0.000 1.138 146 M CA -0.003 54.828 55.300 -0.781 0.000 1.040 146 M CB 1.440 33.682 32.600 -0.597 0.000 1.639 146 M HN -0.187 nan 8.290 nan 0.000 0.451 147 F N 3.204 122.629 119.950 -0.876 0.000 2.539 147 F HA 0.629 5.155 4.527 -0.001 0.000 0.318 147 F C -0.770 174.631 175.800 -0.665 0.000 1.135 147 F CA -0.557 57.062 58.000 -0.634 0.000 0.915 147 F CB 1.570 40.394 39.000 -0.293 0.000 1.176 147 F HN 0.335 nan 8.300 nan 0.000 0.440 148 F N 2.370 122.403 119.950 0.138 0.000 2.593 148 F HA 0.704 5.230 4.527 -0.001 0.000 0.320 148 F C -2.182 173.680 175.800 0.103 0.000 1.060 148 F CA -2.701 55.360 58.000 0.100 0.000 0.940 148 F CB 0.928 39.958 39.000 0.051 0.000 1.268 148 F HN 0.178 nan 8.300 nan 0.000 0.475 149 P HA 0.236 nan 4.420 nan 0.000 0.279 149 P C 0.142 177.625 177.300 0.306 0.000 1.252 149 P CA -0.405 62.882 63.100 0.311 0.000 0.811 149 P CB 1.402 33.215 31.700 0.189 0.000 1.035 150 L N 1.074 122.508 121.223 0.352 0.000 2.554 150 L HA 0.024 4.364 4.340 -0.001 0.000 0.226 150 L C 2.168 179.251 176.870 0.354 0.000 1.137 150 L CA 1.463 56.517 54.840 0.358 0.000 0.863 150 L CB -1.731 40.583 42.059 0.426 0.000 0.985 150 L HN 0.447 nan 8.230 nan 0.000 0.451 151 T N -0.554 114.162 114.554 0.271 0.000 3.072 151 T HA -0.094 4.256 4.350 -0.001 0.000 0.266 151 T C 0.740 175.591 174.700 0.251 0.000 1.127 151 T CA 0.210 62.452 62.100 0.237 0.000 1.107 151 T CB -0.094 68.863 68.868 0.149 0.000 0.910 151 T HN 0.540 nan 8.240 nan 0.000 0.513 152 E N 0.204 120.537 120.200 0.220 0.000 2.171 152 E HA 0.349 4.699 4.350 -0.001 0.000 0.271 152 E C 0.823 177.496 176.600 0.122 0.000 0.916 152 E CA -0.655 55.844 56.400 0.165 0.000 0.774 152 E CB 1.773 31.545 29.700 0.121 0.000 1.128 152 E HN -0.082 nan 8.360 nan 0.000 0.403 153 V N 3.917 123.905 119.914 0.124 0.000 2.255 153 V HA -0.326 3.793 4.120 -0.001 0.000 0.247 153 V C 2.381 178.442 176.094 -0.055 0.000 1.051 153 V CA 2.589 64.912 62.300 0.038 0.000 1.018 153 V CB -1.006 30.906 31.823 0.148 0.000 0.641 153 V HN 0.905 nan 8.190 nan 0.000 0.445 154 A N -0.558 122.261 122.820 -0.002 0.000 1.940 154 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 154 A C 2.475 180.007 177.584 -0.087 0.000 1.176 154 A CA 2.392 54.408 52.037 -0.035 0.000 0.631 154 A CB -0.674 18.310 19.000 -0.026 0.000 0.814 154 A HN 0.516 nan 8.150 nan 0.000 0.446 155 S N -0.522 115.150 115.700 -0.047 0.000 2.371 155 S HA 0.064 4.533 4.470 -0.001 0.000 0.224 155 S C 2.310 176.899 174.600 -0.019 0.000 1.029 155 S CA 0.996 59.185 58.200 -0.019 0.000 0.978 155 S CB -0.373 62.873 63.200 0.077 0.000 0.833 155 S HN 0.787 nan 8.310 nan 0.000 0.466 156 A N 1.117 123.894 122.820 -0.071 0.000 1.898 156 A HA -0.020 4.299 4.320 -0.001 0.000 0.216 156 A C 2.312 179.868 177.584 -0.047 0.000 1.181 156 A CA 1.322 53.306 52.037 -0.088 0.000 0.620 156 A CB -0.893 17.744 19.000 -0.605 0.000 0.819 156 A HN 0.323 nan 8.150 nan 0.000 0.442 157 V N -0.052 119.770 119.914 -0.152 0.000 2.255 157 V HA -0.281 3.838 4.120 -0.001 0.000 0.247 157 V C 3.094 179.165 176.094 -0.038 0.000 1.051 157 V CA 2.108 64.361 62.300 -0.079 0.000 1.018 157 V CB -1.266 30.521 31.823 -0.059 0.000 0.641 157 V HN 0.620 nan 8.190 nan 0.000 0.445 158 A N -0.608 122.156 122.820 -0.093 0.000 1.908 158 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 158 A C 2.389 179.962 177.584 -0.019 0.000 1.181 158 A CA 2.643 54.606 52.037 -0.123 0.000 0.627 158 A CB -1.074 17.686 19.000 -0.401 0.000 0.818 158 A HN 0.514 nan 8.150 nan 0.000 0.445 159 T N -0.604 113.940 114.554 -0.016 0.000 2.652 159 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 159 T C 1.502 176.006 174.700 -0.328 0.000 1.039 159 T CA 1.878 63.880 62.100 -0.164 0.000 1.153 159 T CB -0.434 68.257 68.868 -0.296 0.000 0.863 159 T HN 0.430 nan 8.240 nan 0.000 0.428 160 F N 1.263 121.215 119.950 0.003 0.000 2.367 160 F HA 0.124 4.651 4.527 -0.000 0.000 0.298 160 F C 2.511 178.317 175.800 0.010 0.000 1.094 160 F CA 0.418 58.426 58.000 0.015 0.000 1.409 160 F CB -0.279 38.726 39.000 0.009 0.000 1.064 160 F HN -0.048 nan 8.300 nan 0.000 0.528 161 R N 0.264 120.821 120.500 0.094 0.000 2.091 161 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 161 R C 1.680 178.029 176.300 0.082 0.000 1.136 161 R CA 1.441 57.576 56.100 0.058 0.000 0.959 161 R CB -0.837 29.476 30.300 0.022 0.000 0.856 161 R HN 0.298 nan 8.270 nan 0.000 0.437 162 N N 0.835 119.582 118.700 0.079 0.000 2.244 162 N HA -0.083 4.656 4.740 -0.001 0.000 0.183 162 N C 1.779 177.343 175.510 0.090 0.000 1.016 162 N CA 0.825 53.963 53.050 0.146 0.000 0.866 162 N CB -0.124 38.414 38.487 0.084 0.000 0.980 162 N HN 0.138 nan 8.380 nan 0.000 0.430 163 I N 1.231 121.802 120.570 0.001 0.000 2.226 163 I HA -0.169 4.000 4.170 -0.001 0.000 0.245 163 I C 2.138 178.311 176.117 0.094 0.000 1.100 163 I CA 0.742 62.060 61.300 0.031 0.000 1.374 163 I CB -0.841 37.185 38.000 0.044 0.000 1.057 163 I HN 0.075 nan 8.210 nan 0.000 0.413 164 I N 0.210 120.843 120.570 0.104 0.000 2.226 164 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 164 I C 2.685 178.827 176.117 0.042 0.000 1.100 164 I CA 1.138 62.484 61.300 0.077 0.000 1.374 164 I CB -0.343 37.692 38.000 0.059 0.000 1.057 164 I HN 0.257 nan 8.210 nan 0.000 0.413 165 Q N 0.122 119.965 119.800 0.072 0.000 2.050 165 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 165 Q C 2.319 178.374 176.000 0.091 0.000 0.980 165 Q CA 1.454 57.290 55.803 0.055 0.000 0.840 165 Q CB -0.539 28.270 28.738 0.118 0.000 0.898 165 Q HN 0.346 nan 8.270 nan 0.000 0.424 166 L N 0.470 121.800 121.223 0.179 0.000 2.043 166 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 166 L C 2.279 179.092 176.870 -0.095 0.000 1.075 166 L CA 2.035 56.921 54.840 0.077 0.000 0.752 166 L CB -1.512 40.569 42.059 0.037 0.000 0.891 166 L HN 0.158 nan 8.230 nan 0.000 0.432 167 A N -1.849 120.926 122.820 -0.075 0.000 1.902 167 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 167 A C 2.582 179.994 177.584 -0.288 0.000 1.181 167 A CA 1.915 53.871 52.037 -0.136 0.000 0.623 167 A CB -0.891 18.145 19.000 0.060 0.000 0.818 167 A HN 0.435 nan 8.150 nan 0.000 0.443 168 S N -0.139 115.420 115.700 -0.236 0.000 2.442 168 S HA -0.076 4.393 4.470 -0.001 0.000 0.236 168 S C 1.405 175.655 174.600 -0.584 0.000 1.007 168 S CA 1.243 59.246 58.200 -0.328 0.000 0.965 168 S CB -0.613 62.474 63.200 -0.189 0.000 0.773 168 S HN 0.737 nan 8.310 nan 0.000 0.504 169 I N -3.617 116.659 120.570 -0.490 0.000 3.877 169 I HA 0.399 4.568 4.170 -0.001 0.000 0.332 169 I C -0.478 175.397 176.117 -0.403 0.000 1.525 169 I CA -0.754 60.278 61.300 -0.447 0.000 1.146 169 I CB -0.323 37.588 38.000 -0.149 0.000 1.137 169 I HN 0.073 nan 8.210 nan 0.000 0.424 170 Y N -0.152 119.977 120.300 -0.285 0.000 4.079 170 Y HA -0.209 4.340 4.550 -0.001 0.000 0.223 170 Y C 0.679 176.235 175.900 -0.574 0.000 1.155 170 Y CA 0.022 57.766 58.100 -0.593 0.000 1.805 170 Y CB -2.200 36.202 38.460 -0.097 0.000 1.571 170 Y HN 0.437 nan 8.280 nan 0.000 0.654 171 R N 0.754 121.054 120.500 -0.333 0.000 4.496 171 R HA 0.217 4.557 4.340 -0.001 0.000 0.211 171 R C 0.862 177.090 176.300 -0.119 0.000 1.738 171 R CA -0.288 55.727 56.100 -0.142 0.000 1.528 171 R CB -1.190 29.082 30.300 -0.048 0.000 1.414 171 R HN 0.321 nan 8.270 nan 0.000 0.812 172 F N 0.951 120.993 119.950 0.153 0.000 2.250 172 F HA -0.224 4.303 4.527 -0.001 0.000 0.301 172 F C 2.102 177.952 175.800 0.083 0.000 1.077 172 F CA 1.389 59.469 58.000 0.134 0.000 1.348 172 F CB -0.187 38.904 39.000 0.150 0.000 1.040 172 F HN 0.297 nan 8.300 nan 0.000 0.509 173 D N 0.542 121.069 120.400 0.212 0.000 2.117 173 D HA -0.171 4.469 4.640 -0.001 0.000 0.198 173 D C 2.018 178.359 176.300 0.068 0.000 0.982 173 D CA 1.209 55.282 54.000 0.122 0.000 0.828 173 D CB -0.944 39.911 40.800 0.092 0.000 0.967 173 D HN 0.314 nan 8.370 nan 0.000 0.464 174 L N -0.041 121.207 121.223 0.042 0.000 2.141 174 L HA -0.017 4.323 4.340 -0.001 0.000 0.209 174 L C 2.759 179.635 176.870 0.010 0.000 1.094 174 L CA 0.464 55.304 54.840 0.000 0.000 0.763 174 L CB -0.276 41.760 42.059 -0.039 0.000 0.908 174 L HN -0.033 nan 8.230 nan 0.000 0.437 175 I N -0.497 120.106 120.570 0.055 0.000 2.163 175 I HA -0.271 3.899 4.170 -0.001 0.000 0.240 175 I C 2.562 178.734 176.117 0.092 0.000 1.081 175 I CA 1.463 62.813 61.300 0.084 0.000 1.353 175 I CB -0.461 37.639 38.000 0.165 0.000 1.054 175 I HN 0.187 nan 8.210 nan 0.000 0.407 176 T N 0.917 115.533 114.554 0.105 0.000 2.624 176 T HA -0.249 4.101 4.350 -0.001 0.000 0.268 176 T C 1.906 176.625 174.700 0.032 0.000 1.041 176 T CA 1.595 63.733 62.100 0.064 0.000 1.159 176 T CB -0.220 68.677 68.868 0.047 0.000 0.863 176 T HN 0.291 nan 8.240 nan 0.000 0.434 177 K N 0.284 120.697 120.400 0.022 0.000 2.032 177 K HA -0.066 4.254 4.320 -0.001 0.000 0.209 177 K C 2.635 179.244 176.600 0.015 0.000 1.048 177 K CA 1.311 57.602 56.287 0.005 0.000 0.927 177 K CB -0.615 31.881 32.500 -0.007 0.000 0.712 177 K HN 0.412 nan 8.250 nan 0.000 0.441 178 G N 1.725 110.531 108.800 0.010 0.000 2.440 178 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.218 178 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.218 178 G C 1.529 176.467 174.900 0.063 0.000 1.154 178 G CA 0.642 45.747 45.100 0.009 0.000 0.767 178 G HN 0.103 nan 8.290 nan 0.000 0.552 179 L N -0.199 121.075 121.223 0.086 0.000 2.042 179 L HA -0.047 4.293 4.340 -0.001 0.000 0.210 179 L C 2.909 179.853 176.870 0.123 0.000 1.076 179 L CA 0.612 55.544 54.840 0.153 0.000 0.749 179 L CB -0.407 41.751 42.059 0.165 0.000 0.893 179 L HN 0.199 nan 8.230 nan 0.000 0.432 180 L N -1.170 120.088 121.223 0.058 0.000 2.056 180 L HA -0.219 4.120 4.340 -0.001 0.000 0.207 180 L C 2.495 179.378 176.870 0.022 0.000 1.078 180 L CA 0.573 55.422 54.840 0.016 0.000 0.749 180 L CB -0.453 41.595 42.059 -0.019 0.000 0.901 180 L HN 0.204 nan 8.230 nan 0.000 0.433 181 L N 0.052 121.300 121.223 0.042 0.000 2.079 181 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 181 L C 2.700 179.580 176.870 0.017 0.000 1.081 181 L CA 2.088 56.947 54.840 0.033 0.000 0.752 181 L CB -1.339 40.804 42.059 0.140 0.000 0.896 181 L HN 0.209 nan 8.230 nan 0.000 0.433 182 A N -1.172 121.756 122.820 0.178 0.000 1.897 182 A HA -0.031 4.288 4.320 -0.001 0.000 0.215 182 A C 2.470 180.171 177.584 0.196 0.000 1.181 182 A CA 1.423 53.628 52.037 0.281 0.000 0.620 182 A CB -0.743 18.488 19.000 0.385 0.000 0.821 182 A HN 0.387 nan 8.150 nan 0.000 0.443 183 A N -0.745 122.190 122.820 0.191 0.000 1.940 183 A HA -0.247 4.073 4.320 -0.001 0.000 0.219 183 A C 2.174 179.830 177.584 0.120 0.000 1.176 183 A CA 1.835 54.012 52.037 0.234 0.000 0.631 183 A CB -0.583 18.483 19.000 0.111 0.000 0.814 183 A HN 0.642 nan 8.150 nan 0.000 0.446 184 Q N -0.790 119.014 119.800 0.007 0.000 2.167 184 Q HA -0.237 4.103 4.340 -0.001 0.000 0.202 184 Q C 1.662 177.597 176.000 -0.108 0.000 0.970 184 Q CA 1.742 57.513 55.803 -0.054 0.000 0.855 184 Q CB -0.174 28.504 28.738 -0.100 0.000 0.911 184 Q HN 0.750 nan 8.270 nan 0.000 0.438 185 D N -0.395 119.883 120.400 -0.203 0.000 2.178 185 D HA -0.114 4.525 4.640 -0.001 0.000 0.202 185 D C 1.069 177.348 176.300 -0.035 0.000 0.974 185 D CA 0.769 54.621 54.000 -0.247 0.000 0.841 185 D CB 0.124 40.660 40.800 -0.440 0.000 0.953 185 D HN 0.270 nan 8.370 nan 0.000 0.478 186 L N 0.185 121.438 121.223 0.050 0.000 2.728 186 L HA 0.164 4.504 4.340 -0.001 0.000 0.235 186 L C -0.226 176.706 176.870 0.103 0.000 1.197 186 L CA -0.172 54.719 54.840 0.086 0.000 0.992 186 L CB -0.185 41.937 42.059 0.105 0.000 1.263 186 L HN -0.040 nan 8.230 nan 0.000 0.484 187 D N 0.846 121.297 120.400 0.084 0.000 2.692 187 D HA -0.261 4.378 4.640 -0.001 0.000 0.233 187 D C -0.416 175.997 176.300 0.189 0.000 1.172 187 D CA 1.061 55.120 54.000 0.099 0.000 0.636 187 D CB -0.872 39.973 40.800 0.075 0.000 1.028 187 D HN 0.162 nan 8.370 nan 0.000 0.419 188 F N 1.642 121.597 119.950 0.007 0.000 2.427 188 F HA 0.367 4.893 4.527 -0.001 0.000 0.348 188 F C 0.009 175.823 175.800 0.024 0.000 1.125 188 F CA -2.022 55.981 58.000 0.005 0.000 0.989 188 F CB 1.025 40.011 39.000 -0.024 0.000 1.165 188 F HN -0.273 nan 8.300 nan 0.000 0.442 189 N N 7.233 125.887 118.700 -0.077 0.000 2.605 189 N HA 0.050 4.789 4.740 -0.001 0.000 0.258 189 N C 1.079 176.249 175.510 -0.566 0.000 1.156 189 N CA 0.218 53.142 53.050 -0.212 0.000 1.008 189 N CB 0.013 38.495 38.487 -0.009 0.000 1.354 189 N HN 0.953 nan 8.380 nan 0.000 0.509 190 L N 2.679 123.428 121.223 -0.790 0.000 2.027 190 L HA -0.157 4.183 4.340 -0.001 0.000 0.206 190 L C 1.569 178.271 176.870 -0.279 0.000 1.074 190 L CA 1.061 55.419 54.840 -0.804 0.000 0.745 190 L CB -0.031 41.734 42.059 -0.491 0.000 0.898 190 L HN 0.297 nan 8.230 nan 0.000 0.433 191 V N 0.067 119.857 119.914 -0.206 0.000 2.287 191 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 191 V C 2.662 178.649 176.094 -0.180 0.000 1.053 191 V CA 1.977 64.177 62.300 -0.167 0.000 1.027 191 V CB -1.432 30.348 31.823 -0.071 0.000 0.646 191 V HN 0.645 nan 8.190 nan 0.000 0.447 192 G N -1.370 107.362 108.800 -0.112 0.000 2.491 192 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.218 192 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.218 192 G C 1.591 176.477 174.900 -0.024 0.000 1.180 192 G CA 1.377 46.435 45.100 -0.070 0.000 0.774 192 G HN 0.592 nan 8.290 nan 0.000 0.562 193 Y N -0.057 120.181 120.300 -0.104 0.000 2.242 193 Y HA -0.134 4.416 4.550 -0.001 0.000 0.291 193 Y C 2.465 178.342 175.900 -0.039 0.000 1.137 193 Y CA 1.637 59.727 58.100 -0.017 0.000 1.181 193 Y CB -0.389 38.102 38.460 0.051 0.000 0.989 193 Y HN 0.274 nan 8.280 nan 0.000 0.527 194 Y N -0.240 119.992 120.300 -0.114 0.000 2.181 194 Y HA -0.239 4.310 4.550 -0.001 0.000 0.288 194 Y C 2.245 177.973 175.900 -0.287 0.000 1.146 194 Y CA 2.081 60.046 58.100 -0.225 0.000 1.164 194 Y CB -0.517 37.797 38.460 -0.244 0.000 0.982 194 Y HN 0.006 nan 8.280 nan 0.000 0.515 195 V N 0.311 120.108 119.914 -0.194 0.000 2.307 195 V HA -0.323 3.796 4.120 -0.001 0.000 0.245 195 V C 2.684 178.641 176.094 -0.228 0.000 1.045 195 V CA 1.743 63.876 62.300 -0.277 0.000 1.024 195 V CB -1.576 29.956 31.823 -0.484 0.000 0.651 195 V HN 0.565 nan 8.190 nan 0.000 0.449 196 A N -0.454 122.224 122.820 -0.237 0.000 1.917 196 A HA -0.320 4.000 4.320 -0.001 0.000 0.219 196 A C 2.365 179.729 177.584 -0.365 0.000 1.182 196 A CA 2.478 54.367 52.037 -0.246 0.000 0.633 196 A CB -0.514 18.380 19.000 -0.176 0.000 0.819 196 A HN 0.513 nan 8.150 nan 0.000 0.448 197 K N -2.016 118.102 120.400 -0.471 0.000 2.062 197 K HA -0.149 4.170 4.320 -0.001 0.000 0.205 197 K C 1.945 178.260 176.600 -0.476 0.000 1.051 197 K CA 1.374 57.346 56.287 -0.526 0.000 0.941 197 K CB -0.374 31.743 32.500 -0.639 0.000 0.719 197 K HN 0.540 nan 8.250 nan 0.000 0.440 198 Y N 1.424 121.380 120.300 -0.575 0.000 2.102 198 Y HA -0.345 4.205 4.550 -0.001 0.000 0.280 198 Y C 2.456 178.108 175.900 -0.413 0.000 1.178 198 Y CA 2.586 60.396 58.100 -0.483 0.000 1.146 198 Y CB -0.812 37.412 38.460 -0.393 0.000 0.968 198 Y HN 0.165 nan 8.280 nan 0.000 0.504 199 T N -1.088 113.181 114.554 -0.475 0.000 3.014 199 T HA -0.105 4.244 4.350 -0.001 0.000 0.263 199 T C 1.830 176.127 174.700 -0.673 0.000 1.078 199 T CA 0.988 62.704 62.100 -0.641 0.000 1.135 199 T CB -0.567 67.906 68.868 -0.657 0.000 0.895 199 T HN 0.314 nan 8.240 nan 0.000 0.480 200 L N 2.051 122.896 121.223 -0.629 0.000 2.046 200 L HA 0.106 4.446 4.340 -0.001 0.000 0.208 200 L C 2.034 178.518 176.870 -0.645 0.000 1.077 200 L CA 1.930 56.349 54.840 -0.701 0.000 0.747 200 L CB -1.142 40.471 42.059 -0.743 0.000 0.896 200 L HN 0.332 nan 8.230 nan 0.000 0.432 201 N N -1.238 117.091 118.700 -0.619 0.000 2.223 201 N HA -0.201 4.538 4.740 -0.001 0.000 0.185 201 N C 1.657 176.783 175.510 -0.639 0.000 1.016 201 N CA 1.007 53.690 53.050 -0.612 0.000 0.863 201 N CB -0.019 38.129 38.487 -0.566 0.000 0.983 201 N HN 0.421 nan 8.380 nan 0.000 0.429 202 Q N 0.553 119.969 119.800 -0.640 0.000 2.119 202 Q HA -0.052 4.288 4.340 -0.001 0.000 0.201 202 Q C 2.073 177.882 176.000 -0.318 0.000 0.972 202 Q CA 0.944 56.449 55.803 -0.497 0.000 0.847 202 Q CB -0.223 28.286 28.738 -0.380 0.000 0.903 202 Q HN 0.544 nan 8.270 nan 0.000 0.433 203 I N 0.280 120.687 120.570 -0.272 0.000 2.202 203 I HA -0.237 3.932 4.170 -0.001 0.000 0.242 203 I C 2.273 178.248 176.117 -0.236 0.000 1.091 203 I CA 1.070 62.282 61.300 -0.147 0.000 1.368 203 I CB -0.209 37.728 38.000 -0.105 0.000 1.058 203 I HN 0.088 nan 8.210 nan 0.000 0.410 204 R N 0.382 120.544 120.500 -0.564 0.000 2.235 204 R HA -0.110 4.229 4.340 -0.001 0.000 0.213 204 R C 2.158 178.222 176.300 -0.393 0.000 1.059 204 R CA 0.683 56.339 56.100 -0.740 0.000 0.997 204 R CB -0.152 29.637 30.300 -0.851 0.000 0.884 204 R HN 0.490 nan 8.270 nan 0.000 0.462 205 Q N 0.166 119.692 119.800 -0.457 0.000 2.230 205 Q HA 0.010 4.349 4.340 -0.001 0.000 0.202 205 Q C 0.257 176.159 176.000 -0.164 0.000 0.963 205 Q CA 0.583 56.057 55.803 -0.547 0.000 0.866 205 Q CB 0.157 28.305 28.738 -0.985 0.000 0.931 205 Q HN 0.287 nan 8.270 nan 0.000 0.452 206 L N 1.587 122.781 121.223 -0.047 0.000 2.436 206 L HA 0.034 4.373 4.340 -0.001 0.000 0.265 206 L C 1.519 178.450 176.870 0.101 0.000 1.168 206 L CA -0.181 54.715 54.840 0.092 0.000 0.815 206 L CB 0.569 42.769 42.059 0.235 0.000 1.109 206 L HN 0.161 nan 8.230 nan 0.000 0.462 207 K N 1.276 121.714 120.400 0.064 0.000 2.097 207 K HA -0.085 4.235 4.320 -0.001 0.000 0.205 207 K C 1.711 178.262 176.600 -0.081 0.000 1.050 207 K CA 1.228 57.524 56.287 0.015 0.000 0.938 207 K CB -0.529 31.974 32.500 0.006 0.000 0.718 207 K HN 0.778 nan 8.250 nan 0.000 0.442 208 G N 0.960 109.628 108.800 -0.221 0.000 2.545 208 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.222 208 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.222 208 G C 1.359 175.919 174.900 -0.568 0.000 1.126 208 G CA 1.259 45.944 45.100 -0.692 0.000 0.754 208 G HN 0.521 nan 8.290 nan 0.000 0.583 209 Y N 1.052 121.199 120.300 -0.254 0.000 2.163 209 Y HA -0.016 4.534 4.550 -0.001 0.000 0.288 209 Y C 2.797 178.656 175.900 -0.067 0.000 1.136 209 Y CA 2.228 60.301 58.100 -0.045 0.000 1.147 209 Y CB -0.155 38.346 38.460 0.067 0.000 0.987 209 Y HN 0.173 nan 8.280 nan 0.000 0.509 210 K N 0.346 120.751 120.400 0.008 0.000 2.211 210 K HA -0.168 4.152 4.320 -0.001 0.000 0.203 210 K C 1.666 178.183 176.600 -0.139 0.000 1.050 210 K CA 1.647 57.892 56.287 -0.070 0.000 0.945 210 K CB -0.108 32.413 32.500 0.034 0.000 0.732 210 K HN 0.461 nan 8.250 nan 0.000 0.451 211 E N -0.837 119.273 120.200 -0.150 0.000 2.418 211 E HA -0.034 4.315 4.350 -0.001 0.000 0.197 211 E C 0.672 177.169 176.600 -0.172 0.000 1.026 211 E CA 0.491 56.802 56.400 -0.147 0.000 0.862 211 E CB 0.155 29.762 29.700 -0.155 0.000 0.799 211 E HN 0.585 nan 8.360 nan 0.000 0.518 212 G N 0.569 109.231 108.800 -0.228 0.000 2.143 212 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.248 212 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.248 212 G C 0.886 175.690 174.900 -0.161 0.000 0.991 212 G CA 0.383 45.363 45.100 -0.201 0.000 0.689 212 G HN 0.235 nan 8.290 nan 0.000 0.522 213 V N -0.663 119.107 119.914 -0.241 0.000 2.535 213 V HA 0.117 4.237 4.120 -0.001 0.000 0.246 213 V C 1.074 177.163 176.094 -0.009 0.000 1.045 213 V CA 1.180 63.361 62.300 -0.199 0.000 1.058 213 V CB -0.354 31.265 31.823 -0.340 0.000 0.689 213 V HN 0.386 nan 8.190 nan 0.000 0.461 214 Y N 1.501 121.808 120.300 0.012 0.000 2.454 214 Y HA 0.574 5.123 4.550 -0.001 0.000 0.345 214 Y C 0.027 175.962 175.900 0.060 0.000 0.970 214 Y CA -1.773 56.364 58.100 0.061 0.000 1.204 214 Y CB 0.275 38.816 38.460 0.134 0.000 1.122 214 Y HN -0.018 nan 8.280 nan 0.000 0.514 215 V N 0.037 120.068 119.914 0.194 0.000 2.815 215 V HA 0.567 4.687 4.120 -0.001 0.000 0.314 215 V C -0.221 175.922 176.094 0.081 0.000 1.064 215 V CA -2.056 60.307 62.300 0.106 0.000 0.952 215 V CB 1.789 33.632 31.823 0.034 0.000 1.020 215 V HN 0.505 nan 8.190 nan 0.000 0.439 216 K N 1.564 121.977 120.400 0.022 0.000 2.472 216 K HA 0.120 4.440 4.320 -0.001 0.000 0.280 216 K C 1.341 177.890 176.600 -0.085 0.000 1.028 216 K CA 0.423 56.633 56.287 -0.129 0.000 1.045 216 K CB 1.257 33.640 32.500 -0.195 0.000 0.902 216 K HN 0.812 nan 8.250 nan 0.000 0.478 217 V N 1.109 120.966 119.914 -0.094 0.000 2.469 217 V HA -0.189 3.930 4.120 -0.001 0.000 0.251 217 V C 0.676 176.731 176.094 -0.064 0.000 1.064 217 V CA 1.073 63.338 62.300 -0.058 0.000 1.066 217 V CB -0.447 31.348 31.823 -0.045 0.000 0.667 217 V HN 0.586 nan 8.190 nan 0.000 0.461 218 R N 1.687 122.128 120.500 -0.098 0.000 2.278 218 R HA 0.381 4.721 4.340 -0.001 0.000 0.322 218 R C 0.054 176.308 176.300 -0.077 0.000 1.058 218 R CA -0.194 55.858 56.100 -0.079 0.000 0.991 218 R CB 0.916 31.167 30.300 -0.082 0.000 1.140 218 R HN 0.655 nan 8.270 nan 0.000 0.518 219 E N 1.112 121.283 120.200 -0.049 0.000 2.360 219 E HA 0.133 4.482 4.350 -0.001 0.000 0.269 219 E C 0.664 177.248 176.600 -0.026 0.000 1.022 219 E CA 0.871 57.250 56.400 -0.036 0.000 0.887 219 E CB 0.683 30.369 29.700 -0.024 0.000 0.990 219 E HN 0.744 nan 8.360 nan 0.000 0.426 220 G N 3.040 111.830 108.800 -0.017 0.000 2.358 220 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.224 220 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.224 220 G C 0.180 175.080 174.900 -0.001 0.000 1.073 220 G CA -0.031 45.065 45.100 -0.006 0.000 0.635 220 G HN 0.599 nan 8.290 nan 0.000 0.509 221 V N 2.878 122.784 119.914 -0.014 0.000 2.617 221 V HA 0.315 4.434 4.120 -0.001 0.000 0.304 221 V C 1.057 177.162 176.094 0.018 0.000 1.040 221 V CA 0.773 63.069 62.300 -0.007 0.000 1.149 221 V CB 1.194 32.998 31.823 -0.031 0.000 0.914 221 V HN 0.633 nan 8.190 nan 0.000 0.487 222 E N 3.290 123.516 120.200 0.042 0.000 2.409 222 E HA -0.015 4.334 4.350 -0.001 0.000 0.257 222 E C 0.302 176.977 176.600 0.126 0.000 1.150 222 E CA -0.559 55.887 56.400 0.077 0.000 0.942 222 E CB 0.702 30.444 29.700 0.069 0.000 0.979 222 E HN 0.711 nan 8.360 nan 0.000 0.447 223 D N 2.232 122.741 120.400 0.181 0.000 2.087 223 D HA -0.175 4.465 4.640 -0.001 0.000 0.192 223 D C 1.432 177.871 176.300 0.233 0.000 0.993 223 D CA 1.346 55.512 54.000 0.277 0.000 0.828 223 D CB -0.503 40.423 40.800 0.210 0.000 0.968 223 D HN 0.461 nan 8.370 nan 0.000 0.448 224 N N 0.284 119.093 118.700 0.181 0.000 2.184 224 N HA -0.175 4.564 4.740 -0.001 0.000 0.190 224 N C 1.413 177.049 175.510 0.210 0.000 1.011 224 N CA 1.075 54.250 53.050 0.208 0.000 0.867 224 N CB 0.002 38.609 38.487 0.200 0.000 0.993 224 N HN 0.238 nan 8.380 nan 0.000 0.433 225 E N -0.815 119.483 120.200 0.163 0.000 2.170 225 E HA 0.096 4.445 4.350 -0.001 0.000 0.191 225 E C 1.766 178.459 176.600 0.155 0.000 0.981 225 E CA 0.253 56.744 56.400 0.153 0.000 0.830 225 E CB 0.100 29.853 29.700 0.088 0.000 0.775 225 E HN 0.300 nan 8.360 nan 0.000 0.470 226 L N 0.326 121.637 121.223 0.146 0.000 2.109 226 L HA -0.088 4.251 4.340 -0.001 0.000 0.207 226 L C 2.073 179.056 176.870 0.188 0.000 1.086 226 L CA 0.655 55.557 54.840 0.103 0.000 0.760 226 L CB -0.111 41.923 42.059 -0.040 0.000 0.910 226 L HN 0.205 nan 8.230 nan 0.000 0.437 227 L N -1.039 120.339 121.223 0.258 0.000 2.046 227 L HA -0.301 4.039 4.340 -0.001 0.000 0.208 227 L C 2.621 179.632 176.870 0.235 0.000 1.077 227 L CA 1.485 56.452 54.840 0.211 0.000 0.747 227 L CB -0.866 41.283 42.059 0.149 0.000 0.896 227 L HN 0.437 nan 8.230 nan 0.000 0.432 228 H N 0.328 119.496 119.070 0.163 0.000 2.389 228 H HA -0.149 4.407 4.556 -0.001 0.000 0.299 228 H C 1.940 177.333 175.328 0.109 0.000 1.081 228 H CA 1.349 57.492 56.048 0.159 0.000 1.345 228 H CB 0.400 30.249 29.762 0.144 0.000 1.393 228 H HN 0.418 nan 8.280 nan 0.000 0.520 229 E N -0.386 119.837 120.200 0.038 0.000 2.268 229 E HA -0.126 4.224 4.350 -0.001 0.000 0.195 229 E C 2.343 178.935 176.600 -0.013 0.000 0.995 229 E CA 0.674 57.050 56.400 -0.041 0.000 0.836 229 E CB 0.147 29.848 29.700 0.000 0.000 0.763 229 E HN 0.473 nan 8.360 nan 0.000 0.491 230 C N -0.141 119.183 119.300 0.040 0.000 2.486 230 C HA -0.023 4.437 4.460 -0.001 0.000 0.279 230 C C 2.643 177.655 174.990 0.037 0.000 1.302 230 C CA 0.079 59.126 59.018 0.048 0.000 1.720 230 C CB -0.432 27.354 27.740 0.077 0.000 2.030 230 C HN 0.232 nan 8.230 nan 0.000 0.490 231 V N 0.691 120.636 119.914 0.053 0.000 2.515 231 V HA -0.191 3.929 4.120 -0.001 0.000 0.250 231 V C 2.560 178.666 176.094 0.020 0.000 1.058 231 V CA 1.597 63.933 62.300 0.061 0.000 1.064 231 V CB -0.670 31.243 31.823 0.150 0.000 0.675 231 V HN 0.492 nan 8.190 nan 0.000 0.461 232 Q N 0.620 120.387 119.800 -0.054 0.000 2.234 232 Q HA -0.146 4.193 4.340 -0.001 0.000 0.206 232 Q C 2.520 178.506 176.000 -0.023 0.000 0.980 232 Q CA 1.863 57.618 55.803 -0.081 0.000 0.869 232 Q CB -0.695 27.948 28.738 -0.158 0.000 0.912 232 Q HN 0.843 nan 8.270 nan 0.000 0.436 233 S N -1.031 114.667 115.700 -0.003 0.000 2.507 233 S HA 0.039 4.509 4.470 -0.001 0.000 0.235 233 S C 0.973 175.591 174.600 0.030 0.000 0.988 233 S CA 0.387 58.596 58.200 0.015 0.000 0.944 233 S CB -0.456 62.759 63.200 0.025 0.000 0.762 233 S HN 0.175 nan 8.310 nan 0.000 0.526 234 V N -1.404 118.533 119.914 0.038 0.000 3.130 234 V HA 0.835 4.954 4.120 -0.001 0.000 0.310 234 V C -0.417 175.708 176.094 0.052 0.000 1.158 234 V CA -0.852 61.480 62.300 0.053 0.000 1.029 234 V CB 1.725 33.596 31.823 0.081 0.000 1.057 234 V HN 0.281 nan 8.190 nan 0.000 0.436 235 S N 1.236 116.969 115.700 0.056 0.000 2.652 235 S HA 0.523 4.993 4.470 -0.001 0.000 0.270 235 S C 1.021 175.659 174.600 0.063 0.000 1.243 235 S CA -0.135 58.096 58.200 0.051 0.000 0.999 235 S CB 1.447 64.672 63.200 0.043 0.000 0.973 235 S HN 0.995 nan 8.310 nan 0.000 0.544 236 V N 1.470 121.416 119.914 0.053 0.000 2.392 236 V HA -0.211 3.908 4.120 -0.001 0.000 0.249 236 V C 2.797 178.925 176.094 0.057 0.000 1.059 236 V CA 2.273 64.603 62.300 0.050 0.000 1.051 236 V CB -1.206 30.636 31.823 0.031 0.000 0.658 236 V HN 1.077 nan 8.190 nan 0.000 0.455 237 E N 0.471 120.699 120.200 0.047 0.000 2.051 237 E HA -0.315 4.034 4.350 -0.001 0.000 0.192 237 E C 1.751 178.389 176.600 0.064 0.000 0.991 237 E CA 1.951 58.376 56.400 0.042 0.000 0.799 237 E CB -0.359 29.359 29.700 0.030 0.000 0.748 237 E HN 0.546 nan 8.360 nan 0.000 0.449 238 D N 0.671 121.117 120.400 0.077 0.000 2.149 238 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 238 D C 2.047 178.449 176.300 0.169 0.000 0.990 238 D CA 1.899 55.959 54.000 0.100 0.000 0.839 238 D CB -0.065 40.791 40.800 0.094 0.000 0.948 238 D HN 0.344 nan 8.370 nan 0.000 0.460 239 V N -1.874 118.169 119.914 0.215 0.000 3.573 239 V HA 0.044 4.163 4.120 -0.001 0.000 0.270 239 V C 1.336 177.652 176.094 0.370 0.000 1.221 239 V CA 0.639 63.184 62.300 0.408 0.000 1.163 239 V CB -0.023 32.028 31.823 0.381 0.000 0.847 239 V HN -0.021 nan 8.190 nan 0.000 0.468 240 L N 0.335 121.656 121.223 0.164 0.000 2.701 240 L HA 0.418 4.757 4.340 -0.001 0.000 0.238 240 L C 1.028 177.882 176.870 -0.027 0.000 1.106 240 L CA -0.001 54.865 54.840 0.044 0.000 0.898 240 L CB -0.898 41.173 42.059 0.019 0.000 1.188 240 L HN 0.448 nan 8.230 nan 0.000 0.508 241 N N 1.501 120.222 118.700 0.034 0.000 2.440 241 N HA -0.132 4.608 4.740 -0.001 0.000 0.265 241 N C 1.145 176.665 175.510 0.016 0.000 1.239 241 N CA 0.311 53.375 53.050 0.022 0.000 0.909 241 N CB 0.995 39.511 38.487 0.048 0.000 1.066 241 N HN 0.308 nan 8.380 nan 0.000 0.474 242 E N 2.953 123.133 120.200 -0.033 0.000 2.160 242 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 242 E C 1.536 178.182 176.600 0.078 0.000 0.991 242 E CA 1.442 57.816 56.400 -0.043 0.000 0.810 242 E CB -0.129 29.535 29.700 -0.061 0.000 0.742 242 E HN 0.833 nan 8.360 nan 0.000 0.466 243 G N -0.471 108.360 108.800 0.051 0.000 2.394 243 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.214 243 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.214 243 G C 1.446 176.354 174.900 0.014 0.000 1.176 243 G CA 1.344 46.461 45.100 0.028 0.000 0.786 243 G HN 0.419 nan 8.290 nan 0.000 0.533 244 T N -2.657 111.914 114.554 0.028 0.000 3.332 244 T HA 0.167 4.516 4.350 -0.001 0.000 0.304 244 T C 1.560 176.213 174.700 -0.080 0.000 0.971 244 T CA 0.250 62.316 62.100 -0.057 0.000 0.954 244 T CB -0.630 68.220 68.868 -0.030 0.000 1.175 244 T HN 0.481 nan 8.240 nan 0.000 0.519 245 Y N 0.680 120.855 120.300 -0.208 0.000 2.241 245 Y HA 0.023 4.573 4.550 -0.001 0.000 0.286 245 Y C 1.788 177.388 175.900 -0.499 0.000 1.166 245 Y CA 0.371 58.278 58.100 -0.322 0.000 1.203 245 Y CB -0.695 37.485 38.460 -0.466 0.000 0.977 245 Y HN 0.160 nan 8.280 nan 0.000 0.529 246 L N 0.949 121.515 121.223 -1.094 0.000 2.131 246 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 246 L C 2.478 179.165 176.870 -0.305 0.000 1.092 246 L CA 1.442 55.766 54.840 -0.860 0.000 0.759 246 L CB -1.217 40.349 42.059 -0.821 0.000 0.903 246 L HN 0.242 nan 8.230 nan 0.000 0.435 247 K N -0.583 119.685 120.400 -0.220 0.000 2.032 247 K HA -0.123 4.196 4.320 -0.001 0.000 0.209 247 K C 2.090 178.701 176.600 0.019 0.000 1.048 247 K CA 1.583 57.819 56.287 -0.084 0.000 0.927 247 K CB -0.367 32.092 32.500 -0.069 0.000 0.712 247 K HN 0.301 nan 8.250 nan 0.000 0.441 248 A N -0.470 122.394 122.820 0.073 0.000 1.930 248 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 248 A C 1.751 179.529 177.584 0.323 0.000 1.175 248 A CA 1.375 53.523 52.037 0.184 0.000 0.627 248 A CB -0.871 18.263 19.000 0.223 0.000 0.815 248 A HN 0.440 nan 8.150 nan 0.000 0.443 249 W N 0.122 121.442 121.300 0.033 0.000 2.358 249 W HA -0.068 4.591 4.660 -0.001 0.000 0.303 249 W C 2.259 178.816 176.519 0.062 0.000 1.208 249 W CA 0.920 58.298 57.345 0.055 0.000 1.274 249 W CB -0.891 28.603 29.460 0.056 0.000 1.138 249 W HN 0.621 nan 8.180 nan 0.000 0.515 250 E N 0.729 121.091 120.200 0.271 0.000 2.150 250 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 250 E C 2.056 178.749 176.600 0.155 0.000 0.985 250 E CA 1.488 57.994 56.400 0.176 0.000 0.814 250 E CB -0.087 29.604 29.700 -0.016 0.000 0.752 250 E HN 0.166 nan 8.360 nan 0.000 0.466 251 K N 0.494 120.969 120.400 0.124 0.000 2.097 251 K HA -0.074 4.246 4.320 -0.001 0.000 0.205 251 K C 2.032 178.699 176.600 0.112 0.000 1.050 251 K CA 1.174 57.524 56.287 0.105 0.000 0.938 251 K CB -0.068 32.481 32.500 0.081 0.000 0.718 251 K HN 0.157 nan 8.250 nan 0.000 0.442 252 I N 0.730 121.367 120.570 0.111 0.000 2.226 252 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 252 I C 2.374 178.511 176.117 0.033 0.000 1.100 252 I CA 1.282 62.619 61.300 0.062 0.000 1.374 252 I CB -0.368 37.649 38.000 0.028 0.000 1.057 252 I HN 0.287 nan 8.210 nan 0.000 0.413 253 A N -0.424 122.437 122.820 0.069 0.000 1.898 253 A HA -0.268 4.052 4.320 -0.001 0.000 0.216 253 A C 2.516 180.106 177.584 0.010 0.000 1.181 253 A CA 1.715 53.724 52.037 -0.047 0.000 0.620 253 A CB -1.284 17.810 19.000 0.158 0.000 0.819 253 A HN 0.615 nan 8.150 nan 0.000 0.442 254 C N -0.697 118.780 119.300 0.295 0.000 2.425 254 C HA -0.038 4.421 4.460 -0.001 0.000 0.277 254 C C 3.072 178.206 174.990 0.240 0.000 1.280 254 C CA 1.580 60.836 59.018 0.396 0.000 1.744 254 C CB -1.332 26.596 27.740 0.313 0.000 1.989 254 C HN 0.547 nan 8.230 nan 0.000 0.491 255 S N 0.187 115.971 115.700 0.140 0.000 2.345 255 S HA -0.128 4.341 4.470 -0.001 0.000 0.220 255 S C 1.835 176.507 174.600 0.119 0.000 1.031 255 S CA 1.749 60.013 58.200 0.107 0.000 0.996 255 S CB -0.335 62.909 63.200 0.073 0.000 0.882 255 S HN 0.569 nan 8.310 nan 0.000 0.445 256 V N 1.399 121.354 119.914 0.068 0.000 2.287 256 V HA -0.178 3.941 4.120 -0.001 0.000 0.248 256 V C 2.047 178.272 176.094 0.219 0.000 1.053 256 V CA 1.738 64.105 62.300 0.111 0.000 1.027 256 V CB -0.864 30.863 31.823 -0.160 0.000 0.646 256 V HN 0.373 nan 8.190 nan 0.000 0.447 257 F N 0.606 120.612 119.950 0.093 0.000 2.161 257 F HA -0.159 4.368 4.527 -0.001 0.000 0.300 257 F C 2.339 178.177 175.800 0.063 0.000 1.089 257 F CA 1.457 59.479 58.000 0.037 0.000 1.282 257 F CB -0.853 38.126 39.000 -0.035 0.000 1.010 257 F HN 0.237 nan 8.300 nan 0.000 0.485 258 D N -0.269 120.291 120.400 0.267 0.000 2.117 258 D HA -0.101 4.539 4.640 -0.001 0.000 0.198 258 D C 2.353 178.710 176.300 0.097 0.000 0.982 258 D CA 1.446 55.534 54.000 0.146 0.000 0.828 258 D CB -0.484 40.382 40.800 0.111 0.000 0.967 258 D HN 0.222 nan 8.370 nan 0.000 0.464 259 A N -0.462 122.413 122.820 0.092 0.000 2.014 259 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 259 A C 1.507 178.962 177.584 -0.216 0.000 1.163 259 A CA 0.770 52.761 52.037 -0.076 0.000 0.652 259 A CB -0.485 18.439 19.000 -0.127 0.000 0.808 259 A HN 0.173 nan 8.150 nan 0.000 0.449 260 F N -1.036 118.955 119.950 0.068 0.000 2.653 260 F HA 0.382 4.909 4.527 -0.001 0.000 0.304 260 F C 1.582 177.445 175.800 0.104 0.000 1.092 260 F CA 0.486 58.541 58.000 0.093 0.000 1.279 260 F CB 0.534 39.588 39.000 0.090 0.000 1.044 260 F HN 0.307 nan 8.300 nan 0.000 0.564 261 G N 1.453 110.358 108.800 0.175 0.000 2.160 261 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.244 261 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.244 261 G C 0.085 174.958 174.900 -0.046 0.000 1.022 261 G CA 0.013 45.173 45.100 0.100 0.000 0.741 261 G HN 0.223 nan 8.290 nan 0.000 0.508 262 M N 2.019 121.558 119.600 -0.103 0.000 2.120 262 M HA 0.532 5.012 4.480 -0.001 0.000 0.354 262 M C -1.699 174.380 176.300 -0.368 0.000 1.287 262 M CA -2.361 52.681 55.300 -0.431 0.000 1.103 262 M CB 0.886 33.261 32.600 -0.374 0.000 1.623 262 M HN 0.078 nan 8.290 nan 0.000 0.471 263 P HA 0.133 nan 4.420 nan 0.000 0.276 263 P C -0.217 176.915 177.300 -0.280 0.000 1.252 263 P CA -0.074 62.885 63.100 -0.236 0.000 0.802 263 P CB 0.683 32.294 31.700 -0.148 0.000 1.035 264 E N 0.953 121.046 120.200 -0.179 0.000 2.070 264 E HA -0.252 4.098 4.350 -0.001 0.000 0.197 264 E C 1.840 178.325 176.600 -0.192 0.000 1.004 264 E CA 1.875 58.178 56.400 -0.161 0.000 0.805 264 E CB -0.577 29.080 29.700 -0.071 0.000 0.744 264 E HN 0.583 nan 8.360 nan 0.000 0.451 265 E N -0.325 119.782 120.200 -0.154 0.000 2.153 265 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 265 E C 1.219 177.699 176.600 -0.200 0.000 0.988 265 E CA 1.134 57.451 56.400 -0.138 0.000 0.811 265 E CB 0.091 29.742 29.700 -0.082 0.000 0.746 265 E HN 0.172 nan 8.360 nan 0.000 0.466 266 E N -0.131 119.915 120.200 -0.256 0.000 2.489 266 E HA -0.022 4.328 4.350 -0.001 0.000 0.193 266 E C 1.346 177.688 176.600 -0.429 0.000 1.057 266 E CA 0.241 56.477 56.400 -0.273 0.000 0.866 266 E CB 0.237 29.783 29.700 -0.257 0.000 0.916 266 E HN 0.325 nan 8.360 nan 0.000 0.500 267 R N -0.009 120.143 120.500 -0.580 0.000 2.254 267 R HA 0.138 4.478 4.340 -0.001 0.000 0.195 267 R C 2.078 178.064 176.300 -0.523 0.000 0.957 267 R CA 0.034 55.596 56.100 -0.896 0.000 1.024 267 R CB 0.087 29.642 30.300 -1.241 0.000 0.952 267 R HN -0.119 nan 8.270 nan 0.000 0.484 268 R N 0.826 121.154 120.500 -0.287 0.000 2.081 268 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 268 R C 1.785 178.073 176.300 -0.020 0.000 1.131 268 R CA 1.637 57.674 56.100 -0.105 0.000 0.960 268 R CB -0.376 29.807 30.300 -0.195 0.000 0.856 268 R HN 0.294 nan 8.270 nan 0.000 0.436 269 H N -0.678 118.434 119.070 0.069 0.000 2.423 269 H HA 0.094 4.649 4.556 -0.001 0.000 0.297 269 H C 1.727 177.201 175.328 0.242 0.000 1.075 269 H CA 1.411 57.550 56.048 0.153 0.000 1.342 269 H CB -0.302 29.521 29.762 0.102 0.000 1.395 269 H HN 0.382 nan 8.280 nan 0.000 0.530 270 A N 0.613 123.596 122.820 0.272 0.000 1.897 270 A HA -0.144 4.176 4.320 -0.001 0.000 0.215 270 A C 1.965 179.841 177.584 0.487 0.000 1.181 270 A CA 0.893 53.151 52.037 0.369 0.000 0.620 270 A CB -0.674 18.504 19.000 0.297 0.000 0.821 270 A HN 0.234 nan 8.150 nan 0.000 0.443 271 Y N 1.024 121.528 120.300 0.340 0.000 2.181 271 Y HA -0.166 4.383 4.550 -0.001 0.000 0.288 271 Y C 2.189 178.234 175.900 0.242 0.000 1.146 271 Y CA 1.043 59.305 58.100 0.270 0.000 1.164 271 Y CB -0.776 37.792 38.460 0.180 0.000 0.982 271 Y HN 0.336 nan 8.280 nan 0.000 0.515 272 D N -1.231 119.414 120.400 0.407 0.000 2.144 272 D HA -0.238 4.401 4.640 -0.001 0.000 0.199 272 D C 2.126 178.629 176.300 0.339 0.000 0.984 272 D CA 0.945 55.132 54.000 0.312 0.000 0.834 272 D CB -0.634 40.354 40.800 0.313 0.000 0.955 272 D HN 0.413 nan 8.370 nan 0.000 0.465 273 W N 0.861 122.329 121.300 0.280 0.000 2.379 273 W HA -0.149 4.510 4.660 -0.001 0.000 0.307 273 W C 1.884 178.590 176.519 0.311 0.000 1.200 273 W CA 0.278 57.808 57.345 0.309 0.000 1.297 273 W CB -0.441 29.189 29.460 0.283 0.000 1.140 273 W HN -0.033 nan 8.180 nan 0.000 0.507 274 L N 1.706 123.217 121.223 0.481 0.000 2.034 274 L HA -0.280 4.059 4.340 -0.001 0.000 0.217 274 L C 2.287 179.264 176.870 0.179 0.000 1.077 274 L CA 2.101 57.143 54.840 0.337 0.000 0.769 274 L CB -1.069 41.216 42.059 0.376 0.000 0.890 274 L HN -0.106 nan 8.230 nan 0.000 0.435 275 K N -0.941 119.532 120.400 0.121 0.000 2.487 275 K HA 0.087 4.407 4.320 -0.001 0.000 0.192 275 K C 0.689 177.235 176.600 -0.089 0.000 1.027 275 K CA -0.041 56.237 56.287 -0.014 0.000 1.054 275 K CB -0.029 32.472 32.500 0.001 0.000 0.824 275 K HN 0.242 nan 8.250 nan 0.000 0.510 276 S N 1.564 117.187 115.700 -0.127 0.000 2.560 276 S HA 0.168 4.637 4.470 -0.001 0.000 0.284 276 S C 0.202 174.614 174.600 -0.315 0.000 1.327 276 S CA -0.610 57.416 58.200 -0.290 0.000 1.055 276 S CB 0.958 63.801 63.200 -0.596 0.000 0.868 276 S HN 0.316 nan 8.310 nan 0.000 0.506 277 A N 2.061 124.727 122.820 -0.256 0.000 2.407 277 A HA 0.663 4.982 4.320 -0.001 0.000 0.248 277 A C 0.417 177.854 177.584 -0.245 0.000 1.082 277 A CA 0.009 51.923 52.037 -0.204 0.000 0.785 277 A CB 0.066 18.980 19.000 -0.142 0.000 1.020 277 A HN 1.099 nan 8.150 nan 0.000 0.489 278 A N 0.000 122.723 122.820 -0.162 0.000 2.254 278 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 278 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 278 A CB 0.000 18.937 19.000 -0.105 0.000 0.831 278 A HN 0.000 nan 8.150 nan 0.000 0.486