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 1ux2_1_A DATA FIRST_RESID -1 DATA SEQUENCE VEFDRADILY NIRQTSRPDV IPTQRDRPVA VSVSLKFINI LEVNEITNEV DATA SEQUENCE DVVFWQQTTW SDRTLAWNSS HSPDQVSVPI SSLWVPDLAA YNAISKPEVL DATA SEQUENCE TPQLARVVSD GEVLYMPSIR QRFScDVSGV DTESGATcRI KIGSWTHHSR DATA SEQUENCE EISVDPTTEN SDDSEYFSQY SRFEILDVTQ KKNSVTYSCC PEAYEDVEVS DATA SEQUENCE LNFRKKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 V HA 0.000 nan 4.120 nan 0.000 0.244 -1 V C 0.000 176.070 176.094 -0.039 0.000 1.182 -1 V CA 0.000 62.310 62.300 0.016 0.000 1.235 -1 V CB 0.000 31.845 31.823 0.037 0.000 1.184 0 E N 2.659 122.813 120.200 -0.075 0.000 2.001 0 E HA 0.015 4.365 4.350 0.000 0.000 0.193 0 E C -0.273 176.113 176.600 -0.358 0.000 0.994 0 E CA 1.464 57.696 56.400 -0.279 0.000 0.815 0 E CB 0.183 29.655 29.700 -0.380 0.000 0.770 0 E HN 0.558 nan 8.360 nan 0.000 0.453 1 F N 2.057 122.043 119.950 0.059 0.000 2.361 1 F HA 0.163 4.691 4.527 0.000 0.000 0.364 1 F C 0.109 175.899 175.800 -0.017 0.000 1.117 1 F CA -1.401 56.602 58.000 0.004 0.000 1.071 1 F CB 0.841 39.823 39.000 -0.030 0.000 1.188 1 F HN -0.040 nan 8.300 nan 0.000 0.464 2 D N 1.647 122.124 120.400 0.129 0.000 2.414 2 D HA 0.178 4.818 4.640 0.000 0.000 0.251 2 D C 1.123 177.427 176.300 0.006 0.000 1.252 2 D CA -0.520 53.515 54.000 0.059 0.000 0.999 2 D CB 0.671 41.488 40.800 0.029 0.000 1.093 2 D HN 0.443 nan 8.370 nan 0.000 0.515 3 R N -0.315 120.174 120.500 -0.019 0.000 2.096 3 R HA -0.089 4.251 4.340 0.000 0.000 0.235 3 R C 2.111 178.364 176.300 -0.079 0.000 1.127 3 R CA 1.468 57.526 56.100 -0.070 0.000 0.968 3 R CB -0.565 29.711 30.300 -0.040 0.000 0.861 3 R HN 0.594 nan 8.270 nan 0.000 0.440 4 A N 1.529 124.325 122.820 -0.040 0.000 1.908 4 A HA -0.207 4.113 4.320 0.000 0.000 0.218 4 A C 1.508 179.085 177.584 -0.011 0.000 1.181 4 A CA 1.849 53.869 52.037 -0.028 0.000 0.627 4 A CB -0.340 18.642 19.000 -0.029 0.000 0.818 4 A HN 0.169 nan 8.150 nan 0.000 0.445 5 D N -0.050 120.345 120.400 -0.009 0.000 2.117 5 D HA -0.085 4.555 4.640 0.000 0.000 0.198 5 D C 1.876 178.119 176.300 -0.095 0.000 0.982 5 D CA 1.104 55.121 54.000 0.029 0.000 0.828 5 D CB -0.347 40.535 40.800 0.135 0.000 0.967 5 D HN 0.534 nan 8.370 nan 0.000 0.464 6 I N 0.422 120.835 120.570 -0.262 0.000 2.179 6 I HA -0.236 3.934 4.170 0.000 0.000 0.242 6 I C 2.370 178.265 176.117 -0.370 0.000 1.088 6 I CA 0.766 61.733 61.300 -0.555 0.000 1.357 6 I CB -0.148 37.312 38.000 -0.900 0.000 1.051 6 I HN -0.053 nan 8.210 nan 0.000 0.409 7 L N -0.738 120.353 121.223 -0.221 0.000 2.093 7 L HA -0.237 4.103 4.340 0.000 0.000 0.208 7 L C 2.624 179.458 176.870 -0.060 0.000 1.085 7 L CA 1.280 56.041 54.840 -0.131 0.000 0.755 7 L CB -0.678 41.333 42.059 -0.080 0.000 0.904 7 L HN 0.232 nan 8.230 nan 0.000 0.435 8 Y N 1.205 121.426 120.300 -0.130 0.000 2.128 8 Y HA -0.288 4.262 4.550 0.000 0.000 0.284 8 Y C 2.472 178.311 175.900 -0.102 0.000 1.154 8 Y CA 1.803 59.846 58.100 -0.094 0.000 1.149 8 Y CB -0.254 38.161 38.460 -0.074 0.000 0.976 8 Y HN 0.215 nan 8.280 nan 0.000 0.505 9 N N 0.565 119.160 118.700 -0.174 0.000 2.120 9 N HA -0.193 4.547 4.740 0.000 0.000 0.188 9 N C 1.992 177.367 175.510 -0.225 0.000 1.024 9 N CA 1.978 54.879 53.050 -0.249 0.000 0.852 9 N CB -0.532 37.821 38.487 -0.222 0.000 1.003 9 N HN 0.463 nan 8.380 nan 0.000 0.424 10 I N 0.775 121.234 120.570 -0.185 0.000 2.179 10 I HA -0.220 3.950 4.170 0.000 0.000 0.242 10 I C 2.625 178.672 176.117 -0.116 0.000 1.088 10 I CA 0.897 62.126 61.300 -0.118 0.000 1.357 10 I CB -0.165 37.779 38.000 -0.094 0.000 1.051 10 I HN 0.098 nan 8.210 nan 0.000 0.409 11 R N 0.451 120.866 120.500 -0.141 0.000 2.091 11 R HA -0.204 4.136 4.340 0.000 0.000 0.238 11 R C 2.263 178.465 176.300 -0.164 0.000 1.136 11 R CA 1.422 57.446 56.100 -0.127 0.000 0.959 11 R CB -0.013 30.221 30.300 -0.109 0.000 0.856 11 R HN 0.376 nan 8.270 nan 0.000 0.437 12 Q N -1.033 118.600 119.800 -0.278 0.000 2.245 12 Q HA -0.053 4.288 4.340 0.000 0.000 0.201 12 Q C 1.622 177.524 176.000 -0.163 0.000 0.955 12 Q CA 1.837 57.474 55.803 -0.277 0.000 0.870 12 Q CB 0.544 28.989 28.738 -0.488 0.000 0.945 12 Q HN 0.533 nan 8.270 nan 0.000 0.461 13 T N -4.866 109.609 114.554 -0.132 0.000 2.986 13 T HA 0.166 4.516 4.350 0.000 0.000 0.264 13 T C 0.805 175.483 174.700 -0.038 0.000 0.964 13 T CA -0.056 61.997 62.100 -0.077 0.000 0.895 13 T CB 0.278 69.101 68.868 -0.075 0.000 1.163 13 T HN -0.017 nan 8.240 nan 0.000 0.517 14 S N 1.595 117.277 115.700 -0.030 0.000 2.533 14 S HA 0.378 4.848 4.470 0.000 0.000 0.282 14 S C -0.118 174.497 174.600 0.024 0.000 1.304 14 S CA -0.575 57.634 58.200 0.015 0.000 1.063 14 S CB 0.098 63.315 63.200 0.029 0.000 0.881 14 S HN 0.445 nan 8.310 nan 0.000 0.493 15 R N 5.264 125.793 120.500 0.047 0.000 2.346 15 R HA 0.308 4.648 4.340 0.000 0.000 0.309 15 R C -1.928 174.441 176.300 0.116 0.000 1.119 15 R CA -1.828 54.305 56.100 0.055 0.000 1.112 15 R CB 0.987 31.306 30.300 0.031 0.000 1.132 15 R HN 0.485 nan 8.270 nan 0.000 0.538 16 P HA -0.080 nan 4.420 nan 0.000 0.226 16 P C -0.070 177.376 177.300 0.244 0.000 1.153 16 P CA 0.882 64.090 63.100 0.179 0.000 0.777 16 P CB 0.397 32.148 31.700 0.084 0.000 0.794 17 D N -0.953 119.558 120.400 0.185 0.000 2.349 17 D HA 0.032 4.673 4.640 0.000 0.000 0.224 17 D C 0.158 176.605 176.300 0.245 0.000 1.029 17 D CA 0.438 54.565 54.000 0.211 0.000 0.879 17 D CB 0.241 41.112 40.800 0.118 0.000 0.906 17 D HN 0.067 nan 8.370 nan 0.000 0.528 18 V N 2.218 122.242 119.914 0.183 0.000 2.334 18 V HA 0.228 4.348 4.120 0.000 0.000 0.281 18 V C 0.453 176.302 176.094 -0.408 0.000 1.016 18 V CA -1.088 61.196 62.300 -0.027 0.000 0.832 18 V CB 2.004 33.803 31.823 -0.039 0.000 0.999 18 V HN 0.005 nan 8.190 nan 0.000 0.439 19 I N 8.106 128.302 120.570 -0.625 0.000 2.752 19 I HA 0.155 4.325 4.170 0.000 0.000 0.289 19 I C -1.421 174.180 176.117 -0.860 0.000 1.197 19 I CA -1.082 59.430 61.300 -1.314 0.000 1.432 19 I CB 1.359 38.855 38.000 -0.840 0.000 1.359 19 I HN 0.490 nan 8.210 nan 0.000 0.571 20 P HA 0.098 nan 4.420 nan 0.000 0.218 20 P C -0.356 176.758 177.300 -0.309 0.000 1.793 20 P CA -0.383 62.459 63.100 -0.429 0.000 0.941 20 P CB -0.908 30.637 31.700 -0.258 0.000 1.919 21 T N -1.489 112.885 114.554 -0.300 0.000 2.926 21 T HA 0.262 4.612 4.350 0.000 0.000 0.307 21 T C -0.016 174.613 174.700 -0.118 0.000 1.059 21 T CA -0.242 61.746 62.100 -0.187 0.000 1.122 21 T CB 1.008 69.778 68.868 -0.163 0.000 0.972 21 T HN 0.140 nan 8.240 nan 0.000 0.545 22 Q N 0.326 120.078 119.800 -0.080 0.000 2.372 22 Q HA 0.466 4.806 4.340 0.000 0.000 0.273 22 Q C 0.059 176.035 176.000 -0.040 0.000 1.078 22 Q CA -0.702 55.069 55.803 -0.052 0.000 0.806 22 Q CB 1.279 29.994 28.738 -0.038 0.000 1.332 22 Q HN 0.759 nan 8.270 nan 0.000 0.435 23 R N 2.372 122.854 120.500 -0.031 0.000 3.847 23 R HA -0.274 4.066 4.340 0.000 0.000 0.304 23 R C -0.739 175.548 176.300 -0.021 0.000 1.203 23 R CA 0.970 57.057 56.100 -0.022 0.000 0.835 23 R CB -1.269 29.021 30.300 -0.016 0.000 1.253 23 R HN 1.015 nan 8.270 nan 0.000 0.516 24 D N -0.924 119.459 120.400 -0.028 0.000 2.945 24 D HA -0.184 4.457 4.640 0.000 0.000 0.225 24 D C -0.463 175.826 176.300 -0.019 0.000 1.158 24 D CA 1.614 55.600 54.000 -0.023 0.000 0.805 24 D CB -0.186 40.608 40.800 -0.011 0.000 1.098 24 D HN 0.442 nan 8.370 nan 0.000 0.426 25 R N 0.390 120.876 120.500 -0.025 0.000 2.500 25 R HA 0.533 4.873 4.340 0.000 0.000 0.277 25 R C -2.142 174.139 176.300 -0.033 0.000 1.026 25 R CA -1.574 54.515 56.100 -0.018 0.000 1.058 25 R CB 0.595 30.887 30.300 -0.013 0.000 1.078 25 R HN 0.069 nan 8.270 nan 0.000 0.509 26 P HA 0.008 nan 4.420 nan 0.000 0.272 26 P C -0.267 177.011 177.300 -0.036 0.000 1.223 26 P CA -0.247 62.832 63.100 -0.035 0.000 0.784 26 P CB 0.541 32.240 31.700 -0.002 0.000 0.923 27 V N 1.920 121.791 119.914 -0.071 0.000 2.479 27 V HA 0.167 4.287 4.120 0.000 0.000 0.281 27 V C 1.105 177.232 176.094 0.056 0.000 1.031 27 V CA -0.091 62.193 62.300 -0.028 0.000 1.038 27 V CB -0.162 31.596 31.823 -0.109 0.000 0.981 27 V HN 0.676 nan 8.190 nan 0.000 0.478 28 A N 6.174 129.050 122.820 0.092 0.000 2.376 28 A HA 0.549 4.869 4.320 0.000 0.000 0.298 28 A C -0.229 177.467 177.584 0.187 0.000 1.271 28 A CA -0.267 51.838 52.037 0.114 0.000 0.926 28 A CB 0.006 19.060 19.000 0.090 0.000 1.141 28 A HN 0.669 nan 8.150 nan 0.000 0.539 29 V N 3.252 123.276 119.914 0.183 0.000 2.370 29 V HA 0.293 4.413 4.120 0.000 0.000 0.279 29 V C 0.504 176.708 176.094 0.184 0.000 1.029 29 V CA -0.276 62.165 62.300 0.236 0.000 0.870 29 V CB 1.425 33.357 31.823 0.182 0.000 0.984 29 V HN 0.828 nan 8.190 nan 0.000 0.451 30 S N 3.950 119.771 115.700 0.203 0.000 2.499 30 S HA 0.649 5.120 4.470 0.000 0.000 0.279 30 S C -0.306 174.383 174.600 0.148 0.000 1.219 30 S CA -0.464 57.824 58.200 0.147 0.000 1.062 30 S CB 1.438 64.713 63.200 0.126 0.000 0.978 30 S HN 0.494 nan 8.310 nan 0.000 0.489 31 V N 2.714 122.691 119.914 0.104 0.000 2.531 31 V HA 0.694 4.814 4.120 0.000 0.000 0.301 31 V C -0.287 175.840 176.094 0.054 0.000 1.034 31 V CA -0.557 61.795 62.300 0.085 0.000 0.865 31 V CB 1.884 33.745 31.823 0.063 0.000 0.995 31 V HN 0.769 nan 8.190 nan 0.000 0.424 32 S N 5.002 120.733 115.700 0.052 0.000 2.619 32 S HA 0.693 5.163 4.470 0.000 0.000 0.280 32 S C -1.065 173.536 174.600 0.002 0.000 1.150 32 S CA -0.546 57.671 58.200 0.029 0.000 0.978 32 S CB 0.897 64.133 63.200 0.059 0.000 1.041 32 S HN 0.595 nan 8.310 nan 0.000 0.485 33 L N 4.636 125.797 121.223 -0.103 0.000 2.292 33 L HA 0.576 4.916 4.340 0.000 0.000 0.284 33 L C -0.120 176.588 176.870 -0.271 0.000 1.065 33 L CA -0.794 53.888 54.840 -0.263 0.000 0.806 33 L CB 0.862 42.510 42.059 -0.685 0.000 1.175 33 L HN 0.405 nan 8.230 nan 0.000 0.431 34 K N 4.159 124.455 120.400 -0.172 0.000 2.367 34 K HA 0.417 4.737 4.320 0.000 0.000 0.263 34 K C -0.744 175.710 176.600 -0.242 0.000 1.000 34 K CA -0.431 55.785 56.287 -0.118 0.000 0.891 34 K CB 1.167 33.683 32.500 0.026 0.000 1.117 34 K HN 0.201 nan 8.250 nan 0.000 0.443 35 F N 3.093 123.064 119.950 0.036 0.000 2.456 35 F HA 0.096 4.623 4.527 0.000 0.000 0.358 35 F C 1.716 177.614 175.800 0.164 0.000 1.095 35 F CA -0.279 57.791 58.000 0.117 0.000 1.216 35 F CB 0.500 39.542 39.000 0.069 0.000 1.125 35 F HN 0.342 nan 8.300 nan 0.000 0.549 36 I N 0.971 121.684 120.570 0.238 0.000 3.445 36 I HA 0.125 4.295 4.170 0.000 0.000 0.288 36 I C 0.369 176.382 176.117 -0.174 0.000 1.198 36 I CA 0.668 61.957 61.300 -0.018 0.000 1.417 36 I CB -0.441 37.461 38.000 -0.164 0.000 1.205 36 I HN 0.481 nan 8.210 nan 0.000 0.448 37 N N 0.226 118.946 118.700 0.033 0.000 2.504 37 N HA 0.448 5.189 4.740 0.000 0.000 0.268 37 N C -1.512 174.122 175.510 0.207 0.000 1.184 37 N CA -0.335 52.656 53.050 -0.099 0.000 0.875 37 N CB 2.921 41.353 38.487 -0.092 0.000 1.630 37 N HN -0.149 nan 8.380 nan 0.000 0.486 38 I N 3.195 123.897 120.570 0.220 0.000 2.382 38 I HA 0.291 4.461 4.170 0.000 0.000 0.285 38 I C 1.198 177.399 176.117 0.140 0.000 1.007 38 I CA -0.305 61.034 61.300 0.065 0.000 1.142 38 I CB 1.608 39.483 38.000 -0.208 0.000 1.289 38 I HN 0.434 nan 8.210 nan 0.000 0.453 39 L N 4.234 125.514 121.223 0.094 0.000 2.316 39 L HA 0.327 4.667 4.340 0.000 0.000 0.207 39 L C 0.663 177.646 176.870 0.189 0.000 1.070 39 L CA 0.680 55.608 54.840 0.146 0.000 0.820 39 L CB 0.259 42.376 42.059 0.096 0.000 0.992 39 L HN 0.574 nan 8.230 nan 0.000 0.466 40 E N -0.414 119.856 120.200 0.117 0.000 2.335 40 E HA 0.480 4.830 4.350 0.000 0.000 0.280 40 E C -1.769 174.864 176.600 0.055 0.000 0.918 40 E CA -0.307 56.175 56.400 0.137 0.000 0.765 40 E CB 3.016 32.777 29.700 0.102 0.000 1.218 40 E HN -0.275 nan 8.360 nan 0.000 0.425 41 V N 3.678 123.663 119.914 0.119 0.000 2.760 41 V HA 0.495 4.615 4.120 0.000 0.000 0.309 41 V C -0.908 175.267 176.094 0.135 0.000 1.077 41 V CA -0.850 61.500 62.300 0.083 0.000 0.910 41 V CB 2.180 34.017 31.823 0.024 0.000 1.008 41 V HN 0.620 nan 8.190 nan 0.000 0.424 42 N N 2.723 121.485 118.700 0.103 0.000 2.549 42 N HA 0.261 5.001 4.740 0.000 0.000 0.281 42 N C 0.430 175.986 175.510 0.077 0.000 1.084 42 N CA -0.297 52.806 53.050 0.090 0.000 0.862 42 N CB 2.220 40.750 38.487 0.071 0.000 1.333 42 N HN 0.819 nan 8.380 nan 0.000 0.523 43 E N 3.206 123.450 120.200 0.074 0.000 2.274 43 E HA -0.032 4.318 4.350 0.000 0.000 0.194 43 E C 1.355 177.980 176.600 0.041 0.000 0.996 43 E CA 0.593 57.024 56.400 0.053 0.000 0.840 43 E CB 0.373 30.099 29.700 0.044 0.000 0.772 43 E HN 0.575 nan 8.360 nan 0.000 0.491 44 I N 0.776 121.371 120.570 0.042 0.000 2.233 44 I HA -0.179 3.991 4.170 0.000 0.000 0.243 44 I C 2.629 178.767 176.117 0.035 0.000 1.093 44 I CA 1.619 62.940 61.300 0.034 0.000 1.380 44 I CB -1.614 36.406 38.000 0.033 0.000 1.067 44 I HN 0.190 nan 8.210 nan 0.000 0.413 45 T N -2.475 112.103 114.554 0.040 0.000 3.081 45 T HA 0.059 4.409 4.350 0.000 0.000 0.255 45 T C 0.793 175.521 174.700 0.046 0.000 1.113 45 T CA -0.057 62.066 62.100 0.040 0.000 1.082 45 T CB -0.288 68.603 68.868 0.039 0.000 0.939 45 T HN 0.236 nan 8.240 nan 0.000 0.506 46 N N 2.145 120.876 118.700 0.051 0.000 2.727 46 N HA -0.123 4.617 4.740 0.000 0.000 0.251 46 N C -1.051 174.503 175.510 0.075 0.000 1.040 46 N CA 0.808 53.894 53.050 0.060 0.000 0.712 46 N CB -1.180 37.338 38.487 0.052 0.000 0.912 46 N HN 0.766 nan 8.380 nan 0.000 0.545 47 E N -0.609 119.636 120.200 0.076 0.000 2.266 47 E HA 0.646 4.996 4.350 0.000 0.000 0.268 47 E C -0.140 176.512 176.600 0.086 0.000 0.879 47 E CA -1.023 55.427 56.400 0.083 0.000 0.762 47 E CB 2.390 32.127 29.700 0.061 0.000 1.199 47 E HN 0.135 nan 8.360 nan 0.000 0.422 48 V N -0.985 118.993 119.914 0.105 0.000 2.823 48 V HA 0.615 4.735 4.120 0.000 0.000 0.312 48 V C -1.013 175.145 176.094 0.108 0.000 1.072 48 V CA -0.869 61.472 62.300 0.069 0.000 0.937 48 V CB 2.137 33.960 31.823 -0.000 0.000 1.013 48 V HN 0.604 nan 8.190 nan 0.000 0.430 49 D N 2.119 122.557 120.400 0.064 0.000 2.408 49 D HA 0.707 5.347 4.640 0.000 0.000 0.243 49 D C -1.006 175.363 176.300 0.115 0.000 1.075 49 D CA -0.047 54.007 54.000 0.090 0.000 0.832 49 D CB 1.856 42.691 40.800 0.058 0.000 1.162 49 D HN 0.615 nan 8.370 nan 0.000 0.515 50 V N 3.027 123.082 119.914 0.235 0.000 2.925 50 V HA 0.487 4.607 4.120 0.000 0.000 0.311 50 V C -0.278 176.037 176.094 0.368 0.000 1.104 50 V CA -0.906 61.583 62.300 0.315 0.000 0.954 50 V CB 2.329 34.414 31.823 0.436 0.000 1.022 50 V HN 0.349 nan 8.190 nan 0.000 0.427 51 V N 4.689 124.791 119.914 0.313 0.000 2.448 51 V HA 0.699 4.819 4.120 0.000 0.000 0.295 51 V C -0.717 175.534 176.094 0.262 0.000 1.025 51 V CA -0.430 61.975 62.300 0.176 0.000 0.859 51 V CB 1.102 32.974 31.823 0.081 0.000 0.988 51 V HN 0.806 nan 8.190 nan 0.000 0.431 52 F N 1.970 121.963 119.950 0.072 0.000 2.619 52 F HA 0.779 5.306 4.527 0.000 0.000 0.308 52 F C -1.516 174.335 175.800 0.085 0.000 1.097 52 F CA -1.463 56.491 58.000 -0.076 0.000 0.953 52 F CB 1.216 40.012 39.000 -0.340 0.000 1.287 52 F HN 0.316 nan 8.300 nan 0.000 0.446 53 W N 2.667 123.956 121.300 -0.018 0.000 2.335 53 W HA 0.403 5.063 4.660 0.000 0.000 0.306 53 W C -0.101 176.428 176.519 0.017 0.000 1.216 53 W CA -0.848 56.445 57.345 -0.087 0.000 1.237 53 W CB 0.986 30.384 29.460 -0.104 0.000 1.243 53 W HN 0.708 nan 8.180 nan 0.000 0.493 54 Q N 2.915 122.825 119.800 0.184 0.000 2.571 54 Q HA 0.067 4.408 4.340 0.000 0.000 0.222 54 Q C 0.099 176.128 176.000 0.048 0.000 1.167 54 Q CA -0.175 55.734 55.803 0.175 0.000 0.966 54 Q CB 0.432 29.278 28.738 0.181 0.000 1.274 54 Q HN 0.427 nan 8.270 nan 0.000 0.552 55 Q N 2.509 122.363 119.800 0.090 0.000 2.307 55 Q HA 0.126 4.466 4.340 0.000 0.000 0.261 55 Q C -1.132 174.928 176.000 0.101 0.000 1.051 55 Q CA 0.390 56.235 55.803 0.070 0.000 0.911 55 Q CB 0.623 29.424 28.738 0.106 0.000 1.227 55 Q HN 0.424 nan 8.270 nan 0.000 0.418 56 T N 3.500 118.136 114.554 0.138 0.000 2.809 56 T HA 0.440 4.790 4.350 0.000 0.000 0.284 56 T C -0.544 174.358 174.700 0.337 0.000 0.992 56 T CA -0.703 61.567 62.100 0.283 0.000 0.957 56 T CB 1.449 70.553 68.868 0.394 0.000 0.942 56 T HN 0.649 nan 8.240 nan 0.000 0.439 57 T N 0.502 115.249 114.554 0.322 0.000 2.893 57 T HA 0.863 5.213 4.350 0.000 0.000 0.291 57 T C -1.152 173.790 174.700 0.404 0.000 1.028 57 T CA -1.010 61.205 62.100 0.191 0.000 0.995 57 T CB 1.660 70.562 68.868 0.057 0.000 1.051 57 T HN 0.898 nan 8.240 nan 0.000 0.470 58 W N 0.166 121.531 121.300 0.108 0.000 2.937 58 W HA 0.746 5.406 4.660 0.000 0.000 0.360 58 W C -1.447 175.129 176.519 0.095 0.000 1.215 58 W CA -0.986 56.431 57.345 0.119 0.000 1.183 58 W CB 0.840 30.423 29.460 0.204 0.000 1.458 58 W HN 0.769 nan 8.180 nan 0.000 0.574 59 S N 1.151 116.990 115.700 0.233 0.000 2.472 59 S HA 0.467 4.937 4.470 0.000 0.000 0.303 59 S C -1.594 173.132 174.600 0.210 0.000 1.099 59 S CA -0.355 57.897 58.200 0.087 0.000 1.077 59 S CB 1.079 64.313 63.200 0.057 0.000 1.031 59 S HN 0.515 nan 8.310 nan 0.000 0.487 60 D N 2.885 123.356 120.400 0.119 0.000 2.358 60 D HA 0.362 5.002 4.640 0.000 0.000 0.253 60 D C 0.799 177.133 176.300 0.058 0.000 1.288 60 D CA -0.529 53.556 54.000 0.143 0.000 0.950 60 D CB 0.720 41.692 40.800 0.287 0.000 1.197 60 D HN 0.378 nan 8.370 nan 0.000 0.550 61 R N 0.740 121.254 120.500 0.023 0.000 2.241 61 R HA -0.046 4.294 4.340 0.000 0.000 0.224 61 R C 1.765 178.074 176.300 0.015 0.000 1.101 61 R CA 1.142 57.244 56.100 0.003 0.000 0.995 61 R CB -1.130 29.165 30.300 -0.010 0.000 0.870 61 R HN 0.548 nan 8.270 nan 0.000 0.463 62 T N -2.207 112.360 114.554 0.023 0.000 3.113 62 T HA 0.042 4.392 4.350 0.000 0.000 0.263 62 T C 1.766 176.496 174.700 0.050 0.000 1.143 62 T CA 0.564 62.679 62.100 0.025 0.000 1.090 62 T CB -0.120 68.756 68.868 0.013 0.000 0.922 62 T HN 0.145 nan 8.240 nan 0.000 0.521 63 L N 0.364 121.633 121.223 0.076 0.000 2.477 63 L HA 0.429 4.769 4.340 0.000 0.000 0.220 63 L C 1.814 178.811 176.870 0.211 0.000 1.106 63 L CA -0.241 54.676 54.840 0.128 0.000 0.851 63 L CB -0.551 41.590 42.059 0.136 0.000 0.994 63 L HN 0.303 nan 8.230 nan 0.000 0.462 64 A N 0.673 123.556 122.820 0.105 0.000 2.466 64 A HA 0.207 4.528 4.320 0.000 0.000 0.238 64 A C -0.768 176.924 177.584 0.180 0.000 1.074 64 A CA 0.064 52.120 52.037 0.032 0.000 0.774 64 A CB -0.155 18.809 19.000 -0.060 0.000 1.015 64 A HN 0.410 nan 8.150 nan 0.000 0.498 65 W N 1.085 122.353 121.300 -0.053 0.000 3.083 65 W HA 0.552 5.212 4.660 0.000 0.000 0.333 65 W C -0.658 175.876 176.519 0.025 0.000 1.217 65 W CA -1.132 56.172 57.345 -0.068 0.000 1.170 65 W CB 0.963 30.316 29.460 -0.178 0.000 1.437 65 W HN 0.525 nan 8.180 nan 0.000 0.557 66 N N 1.623 120.500 118.700 0.296 0.000 2.406 66 N HA 0.054 4.794 4.740 0.000 0.000 0.265 66 N C 0.343 176.070 175.510 0.362 0.000 1.203 66 N CA 0.668 53.870 53.050 0.252 0.000 0.945 66 N CB 0.971 39.662 38.487 0.340 0.000 1.165 66 N HN 0.577 nan 8.380 nan 0.000 0.485 67 S N 0.820 116.567 115.700 0.078 0.000 2.574 67 S HA 0.016 4.486 4.470 0.000 0.000 0.242 67 S C 1.484 176.112 174.600 0.047 0.000 0.982 67 S CA -0.158 58.128 58.200 0.144 0.000 0.977 67 S CB -0.292 62.882 63.200 -0.043 0.000 0.814 67 S HN 0.459 nan 8.310 nan 0.000 0.464 68 S N 1.502 117.200 115.700 -0.003 0.000 2.399 68 S HA -0.128 4.342 4.470 0.000 0.000 0.231 68 S C 0.944 175.266 174.600 -0.463 0.000 1.022 68 S CA 0.724 58.793 58.200 -0.217 0.000 0.983 68 S CB -0.723 62.348 63.200 -0.216 0.000 0.803 68 S HN 0.797 nan 8.310 nan 0.000 0.480 69 H N 0.349 119.458 119.070 0.066 0.000 2.637 69 H HA 0.555 5.112 4.556 0.000 0.000 0.245 69 H C -0.577 174.798 175.328 0.078 0.000 1.190 69 H CA -0.232 55.842 56.048 0.044 0.000 0.934 69 H CB 0.448 30.207 29.762 -0.005 0.000 1.950 69 H HN 0.282 nan 8.280 nan 0.000 0.614 70 S N 1.087 116.917 115.700 0.218 0.000 2.618 70 S HA 0.404 4.874 4.470 0.000 0.000 0.277 70 S C -2.689 172.075 174.600 0.274 0.000 1.138 70 S CA -1.287 57.079 58.200 0.277 0.000 0.844 70 S CB 2.593 66.072 63.200 0.466 0.000 1.127 70 S HN -0.005 nan 8.310 nan 0.000 0.474 71 P HA 0.077 nan 4.420 nan 0.000 0.264 71 P C -0.059 177.495 177.300 0.424 0.000 1.183 71 P CA 0.202 63.451 63.100 0.249 0.000 0.763 71 P CB 0.279 32.089 31.700 0.185 0.000 0.807 72 D N 1.840 122.403 120.400 0.272 0.000 2.340 72 D HA -0.007 4.633 4.640 0.000 0.000 0.217 72 D C -0.062 176.369 176.300 0.218 0.000 1.081 72 D CA 0.438 54.544 54.000 0.176 0.000 0.842 72 D CB 0.345 41.134 40.800 -0.017 0.000 0.934 72 D HN 0.403 nan 8.370 nan 0.000 0.511 73 Q N -0.137 119.878 119.800 0.357 0.000 2.340 73 Q HA 0.514 4.854 4.340 0.000 0.000 0.276 73 Q C -1.267 174.880 176.000 0.245 0.000 1.048 73 Q CA -0.998 54.977 55.803 0.287 0.000 0.832 73 Q CB 3.282 32.092 28.738 0.119 0.000 1.373 73 Q HN 0.093 nan 8.270 nan 0.000 0.409 74 V N -1.884 118.150 119.914 0.200 0.000 3.114 74 V HA 0.747 4.867 4.120 0.000 0.000 0.308 74 V C -0.678 175.440 176.094 0.041 0.000 1.168 74 V CA -0.800 61.538 62.300 0.063 0.000 1.015 74 V CB 2.188 33.982 31.823 -0.048 0.000 1.050 74 V HN 0.666 nan 8.190 nan 0.000 0.433 75 S N 1.127 116.831 115.700 0.007 0.000 2.508 75 S HA 0.832 5.302 4.470 0.000 0.000 0.284 75 S C -0.468 174.121 174.600 -0.017 0.000 1.192 75 S CA -0.523 57.674 58.200 -0.004 0.000 1.070 75 S CB 1.416 64.611 63.200 -0.009 0.000 1.004 75 S HN 0.854 nan 8.310 nan 0.000 0.493 76 V N 4.705 124.606 119.914 -0.021 0.000 2.638 76 V HA 0.399 4.519 4.120 0.000 0.000 0.306 76 V C -2.571 173.498 176.094 -0.041 0.000 1.052 76 V CA -2.327 59.955 62.300 -0.030 0.000 0.885 76 V CB 1.863 33.673 31.823 -0.021 0.000 0.999 76 V HN 0.602 nan 8.190 nan 0.000 0.424 77 P HA 0.156 nan 4.420 nan 0.000 0.264 77 P C 1.221 178.472 177.300 -0.081 0.000 1.193 77 P CA 0.024 63.091 63.100 -0.055 0.000 0.763 77 P CB 0.390 32.065 31.700 -0.040 0.000 0.810 78 I N 1.346 121.830 120.570 -0.144 0.000 2.530 78 I HA -0.249 3.921 4.170 0.000 0.000 0.257 78 I C 1.753 177.799 176.117 -0.118 0.000 1.179 78 I CA 1.947 63.127 61.300 -0.201 0.000 1.440 78 I CB -0.888 36.852 38.000 -0.433 0.000 1.087 78 I HN 0.266 nan 8.210 nan 0.000 0.440 79 S N 0.601 116.250 115.700 -0.086 0.000 2.442 79 S HA -0.111 4.359 4.470 0.000 0.000 0.236 79 S C 1.790 176.372 174.600 -0.030 0.000 1.007 79 S CA 1.422 59.590 58.200 -0.053 0.000 0.965 79 S CB -0.646 62.529 63.200 -0.042 0.000 0.773 79 S HN 0.569 nan 8.310 nan 0.000 0.504 80 S N 0.696 116.381 115.700 -0.026 0.000 2.556 80 S HA 0.467 4.937 4.470 0.000 0.000 0.216 80 S C 0.163 174.779 174.600 0.026 0.000 0.970 80 S CA -0.326 57.869 58.200 -0.008 0.000 0.912 80 S CB -0.146 63.042 63.200 -0.020 0.000 0.790 80 S HN 0.440 nan 8.310 nan 0.000 0.504 81 L N -0.098 121.149 121.223 0.041 0.000 2.341 81 L HA 0.546 4.886 4.340 0.000 0.000 0.267 81 L C -0.688 176.280 176.870 0.164 0.000 1.009 81 L CA -1.045 53.872 54.840 0.128 0.000 0.819 81 L CB 1.282 43.434 42.059 0.154 0.000 1.323 81 L HN 0.311 nan 8.230 nan 0.000 0.425 82 W N 2.613 123.963 121.300 0.083 0.000 2.216 82 W HA 0.505 5.165 4.660 0.000 0.000 0.326 82 W C -1.129 175.397 176.519 0.012 0.000 1.319 82 W CA -0.056 57.306 57.345 0.027 0.000 1.213 82 W CB 0.768 30.234 29.460 0.010 0.000 1.171 82 W HN 0.088 nan 8.180 nan 0.000 0.557 83 V N 8.536 127.869 119.914 -0.969 0.000 2.735 83 V HA 0.411 4.531 4.120 0.000 0.000 0.310 83 V C -1.743 173.198 176.094 -1.923 0.000 1.061 83 V CA -2.220 59.365 62.300 -1.191 0.000 0.913 83 V CB 1.874 33.377 31.823 -0.533 0.000 1.005 83 V HN 0.501 nan 8.190 nan 0.000 0.428 84 P HA 0.105 nan 4.420 nan 0.000 0.268 84 P C -0.553 176.449 177.300 -0.497 0.000 1.204 84 P CA -0.013 62.406 63.100 -1.136 0.000 0.768 84 P CB 0.517 31.809 31.700 -0.680 0.000 0.842 85 D N 3.661 123.942 120.400 -0.199 0.000 2.934 85 D HA 0.062 4.702 4.640 0.000 0.000 0.237 85 D C 0.133 176.494 176.300 0.101 0.000 1.158 85 D CA -0.120 53.871 54.000 -0.014 0.000 0.971 85 D CB -0.688 40.184 40.800 0.120 0.000 1.123 85 D HN 0.278 nan 8.370 nan 0.000 0.467 86 L N 0.475 121.724 121.223 0.043 0.000 2.416 86 L HA 0.476 4.817 4.340 0.000 0.000 0.272 86 L C 0.547 177.495 176.870 0.130 0.000 1.161 86 L CA -0.429 54.477 54.840 0.111 0.000 0.845 86 L CB 0.946 43.046 42.059 0.068 0.000 1.119 86 L HN 0.271 nan 8.230 nan 0.000 0.464 87 A N 2.627 125.573 122.820 0.210 0.000 2.449 87 A HA 0.787 5.108 4.320 0.000 0.000 0.302 87 A C -0.546 177.167 177.584 0.216 0.000 1.048 87 A CA -0.584 51.561 52.037 0.181 0.000 0.708 87 A CB 1.604 20.684 19.000 0.133 0.000 1.274 87 A HN 0.735 nan 8.150 nan 0.000 0.410 88 A N 1.252 124.190 122.820 0.196 0.000 2.354 88 A HA 0.513 4.833 4.320 0.000 0.000 0.281 88 A C 0.273 178.066 177.584 0.348 0.000 1.174 88 A CA -0.304 51.870 52.037 0.228 0.000 0.828 88 A CB -0.319 18.934 19.000 0.422 0.000 1.099 88 A HN 0.798 nan 8.150 nan 0.000 0.516 89 Y N 2.112 122.547 120.300 0.225 0.000 2.274 89 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 89 Y C 1.889 177.900 175.900 0.186 0.000 1.145 89 Y CA 1.818 60.057 58.100 0.231 0.000 1.203 89 Y CB -0.318 38.262 38.460 0.201 0.000 0.984 89 Y HN 0.845 nan 8.280 nan 0.000 0.533 90 N N 0.016 118.937 118.700 0.369 0.000 2.238 90 N HA 0.230 4.970 4.740 0.000 0.000 0.222 90 N C 0.083 175.774 175.510 0.302 0.000 1.133 90 N CA 0.263 53.489 53.050 0.295 0.000 0.854 90 N CB -0.261 38.383 38.487 0.261 0.000 1.041 90 N HN 0.022 nan 8.380 nan 0.000 0.510 91 A N 1.232 124.192 122.820 0.234 0.000 2.477 91 A HA 0.374 4.694 4.320 0.000 0.000 0.246 91 A C 1.144 178.673 177.584 -0.092 0.000 1.078 91 A CA -0.505 51.476 52.037 -0.093 0.000 0.770 91 A CB -0.154 18.760 19.000 -0.143 0.000 1.011 91 A HN 0.519 nan 8.150 nan 0.000 0.494 92 I N 0.296 120.768 120.570 -0.163 0.000 4.025 92 I HA 0.298 4.468 4.170 0.000 0.000 0.336 92 I C 0.365 176.412 176.117 -0.117 0.000 1.390 92 I CA 0.225 61.469 61.300 -0.094 0.000 1.099 92 I CB -0.067 37.908 38.000 -0.041 0.000 1.049 92 I HN 0.445 nan 8.210 nan 0.000 0.394 93 S N 0.007 115.604 115.700 -0.173 0.000 2.564 93 S HA 0.490 4.960 4.470 0.000 0.000 0.274 93 S C -0.591 173.919 174.600 -0.149 0.000 1.124 93 S CA -0.916 57.199 58.200 -0.142 0.000 0.869 93 S CB 2.027 65.145 63.200 -0.137 0.000 1.105 93 S HN 0.108 nan 8.310 nan 0.000 0.472 94 K N 1.944 122.275 120.400 -0.115 0.000 2.436 94 K HA 0.218 4.538 4.320 0.000 0.000 0.275 94 K C -2.390 174.151 176.600 -0.098 0.000 0.999 94 K CA -1.268 54.956 56.287 -0.106 0.000 0.980 94 K CB 0.041 32.489 32.500 -0.086 0.000 0.919 94 K HN 0.509 nan 8.250 nan 0.000 0.484 95 P HA -0.016 nan 4.420 nan 0.000 0.266 95 P C -0.678 176.579 177.300 -0.071 0.000 1.215 95 P CA 0.279 63.339 63.100 -0.067 0.000 0.763 95 P CB 0.330 32.011 31.700 -0.030 0.000 0.806 96 E N 3.240 123.391 120.200 -0.081 0.000 2.044 96 E HA 0.227 4.577 4.350 0.000 0.000 0.282 96 E C -0.788 175.761 176.600 -0.085 0.000 1.031 96 E CA -0.698 55.660 56.400 -0.070 0.000 0.824 96 E CB 0.504 30.168 29.700 -0.060 0.000 1.076 96 E HN 0.137 nan 8.360 nan 0.000 0.395 97 V N 7.222 127.096 119.914 -0.067 0.000 2.427 97 V HA 0.032 4.152 4.120 0.000 0.000 0.268 97 V C 1.192 177.252 176.094 -0.058 0.000 1.046 97 V CA 0.029 62.288 62.300 -0.070 0.000 0.970 97 V CB 0.970 32.775 31.823 -0.031 0.000 1.001 97 V HN 0.805 nan 8.190 nan 0.000 0.476 98 L N 3.832 125.013 121.223 -0.070 0.000 2.446 98 L HA 0.109 4.449 4.340 0.000 0.000 0.219 98 L C 1.199 178.042 176.870 -0.045 0.000 1.116 98 L CA 0.447 55.258 54.840 -0.048 0.000 0.844 98 L CB -0.253 41.783 42.059 -0.037 0.000 0.970 98 L HN 0.809 nan 8.230 nan 0.000 0.457 99 T N -3.243 111.275 114.554 -0.060 0.000 2.950 99 T HA 0.544 4.894 4.350 0.000 0.000 0.288 99 T C -2.550 172.132 174.700 -0.030 0.000 1.035 99 T CA -2.085 59.977 62.100 -0.064 0.000 1.028 99 T CB 1.188 69.981 68.868 -0.125 0.000 1.109 99 T HN -0.263 nan 8.240 nan 0.000 0.514 100 P HA 0.108 nan 4.420 nan 0.000 0.265 100 P C -0.202 177.121 177.300 0.039 0.000 1.187 100 P CA -0.103 62.994 63.100 -0.004 0.000 0.766 100 P CB 0.230 31.919 31.700 -0.017 0.000 0.820 101 Q N 2.297 122.123 119.800 0.043 0.000 3.207 101 Q HA 0.232 4.572 4.340 0.000 0.000 0.335 101 Q C -0.436 175.572 176.000 0.013 0.000 1.374 101 Q CA 0.049 55.898 55.803 0.076 0.000 1.023 101 Q CB -0.207 28.547 28.738 0.026 0.000 1.576 101 Q HN 0.453 nan 8.270 nan 0.000 0.515 102 L N 0.136 121.396 121.223 0.061 0.000 2.362 102 L HA 0.769 5.109 4.340 0.000 0.000 0.271 102 L C -0.271 176.635 176.870 0.059 0.000 1.002 102 L CA -0.922 53.923 54.840 0.008 0.000 0.818 102 L CB 1.803 43.865 42.059 0.005 0.000 1.298 102 L HN 0.188 nan 8.230 nan 0.000 0.420 103 A N 2.129 124.939 122.820 -0.018 0.000 2.322 103 A HA 0.839 5.159 4.320 0.000 0.000 0.327 103 A C -0.811 176.771 177.584 -0.002 0.000 1.134 103 A CA -0.624 51.432 52.037 0.031 0.000 0.831 103 A CB 1.548 20.518 19.000 -0.050 0.000 1.288 103 A HN 0.672 nan 8.150 nan 0.000 0.472 104 R N 0.076 120.567 120.500 -0.015 0.000 2.294 104 R HA 0.580 4.921 4.340 0.000 0.000 0.319 104 R C -1.500 174.773 176.300 -0.045 0.000 0.984 104 R CA -0.054 56.034 56.100 -0.021 0.000 0.861 104 R CB 1.042 31.326 30.300 -0.026 0.000 1.104 104 R HN 0.447 nan 8.270 nan 0.000 0.451 105 V N 5.277 125.202 119.914 0.018 0.000 2.495 105 V HA 0.467 4.587 4.120 0.000 0.000 0.298 105 V C -0.388 175.782 176.094 0.126 0.000 1.031 105 V CA -0.870 61.459 62.300 0.049 0.000 0.871 105 V CB 1.877 33.778 31.823 0.130 0.000 0.988 105 V HN 0.508 nan 8.190 nan 0.000 0.432 106 V N 3.395 123.297 119.914 -0.019 0.000 2.713 106 V HA 0.276 4.396 4.120 0.000 0.000 0.307 106 V C 1.415 177.231 176.094 -0.465 0.000 1.052 106 V CA 0.262 62.479 62.300 -0.139 0.000 0.967 106 V CB 1.906 33.641 31.823 -0.146 0.000 1.019 106 V HN 1.047 nan 8.190 nan 0.000 0.459 107 S N 1.036 116.189 115.700 -0.911 0.000 2.500 107 S HA -0.159 4.311 4.470 0.000 0.000 0.239 107 S C 1.049 175.146 174.600 -0.838 0.000 0.989 107 S CA 1.211 58.370 58.200 -1.736 0.000 0.951 107 S CB -0.470 61.691 63.200 -1.731 0.000 0.759 107 S HN 0.959 nan 8.310 nan 0.000 0.523 108 D N 0.097 120.221 120.400 -0.461 0.000 2.339 108 D HA 0.266 4.906 4.640 0.000 0.000 0.217 108 D C 1.366 177.556 176.300 -0.183 0.000 1.050 108 D CA 0.519 54.358 54.000 -0.268 0.000 0.856 108 D CB -0.603 40.084 40.800 -0.187 0.000 0.922 108 D HN 0.570 nan 8.370 nan 0.000 0.518 109 G N 0.081 108.769 108.800 -0.187 0.000 2.157 109 G HA2 -0.286 3.674 3.960 0.000 0.000 0.239 109 G HA3 -0.286 3.674 3.960 0.000 0.000 0.239 109 G C -0.074 174.761 174.900 -0.108 0.000 0.982 109 G CA -0.046 45.001 45.100 -0.088 0.000 0.650 109 G HN 0.427 nan 8.290 nan 0.000 0.527 110 E N 0.491 120.604 120.200 -0.145 0.000 2.299 110 E HA 0.495 4.845 4.350 0.000 0.000 0.272 110 E C 0.362 176.808 176.600 -0.256 0.000 1.043 110 E CA -0.061 56.230 56.400 -0.181 0.000 0.895 110 E CB 1.029 30.645 29.700 -0.139 0.000 1.011 110 E HN 0.309 nan 8.360 nan 0.000 0.432 111 V N 5.421 125.045 119.914 -0.483 0.000 2.483 111 V HA 0.438 4.558 4.120 0.000 0.000 0.295 111 V C -0.629 175.074 176.094 -0.651 0.000 1.035 111 V CA -0.988 60.909 62.300 -0.672 0.000 0.896 111 V CB 1.362 32.498 31.823 -1.146 0.000 0.986 111 V HN 0.538 nan 8.190 nan 0.000 0.447 112 L N 5.186 126.191 121.223 -0.364 0.000 2.381 112 L HA 0.675 5.015 4.340 0.000 0.000 0.274 112 L C -1.569 175.290 176.870 -0.019 0.000 0.988 112 L CA -0.356 54.378 54.840 -0.177 0.000 0.824 112 L CB 1.602 43.608 42.059 -0.090 0.000 1.263 112 L HN 0.649 nan 8.230 nan 0.000 0.410 113 Y N 6.031 126.288 120.300 -0.071 0.000 2.346 113 Y HA 0.616 5.166 4.550 0.000 0.000 0.332 113 Y C -1.146 174.772 175.900 0.030 0.000 0.985 113 Y CA -1.388 56.725 58.100 0.022 0.000 1.112 113 Y CB 1.913 40.491 38.460 0.196 0.000 1.170 113 Y HN 0.738 nan 8.280 nan 0.000 0.447 114 M N 10.316 129.735 119.600 -0.303 0.000 2.389 114 M HA 0.373 4.853 4.480 0.000 0.000 0.206 114 M C -2.878 173.103 176.300 -0.531 0.000 0.976 114 M CA -1.752 53.317 55.300 -0.386 0.000 0.648 114 M CB 0.721 33.158 32.600 -0.271 0.000 1.474 114 M HN 0.358 nan 8.290 nan 0.000 0.398 115 P HA 0.076 nan 4.420 nan 0.000 0.271 115 P C -0.617 176.494 177.300 -0.315 0.000 1.216 115 P CA 0.064 62.870 63.100 -0.490 0.000 0.776 115 P CB 1.182 32.577 31.700 -0.509 0.000 0.881 116 S N 2.585 118.140 115.700 -0.240 0.000 2.465 116 S HA 0.419 4.889 4.470 0.000 0.000 0.279 116 S C -0.128 174.356 174.600 -0.193 0.000 1.201 116 S CA -0.632 57.518 58.200 -0.083 0.000 1.053 116 S CB -0.713 62.512 63.200 0.041 0.000 0.953 116 S HN 0.252 nan 8.310 nan 0.000 0.488 117 I N 4.799 125.132 120.570 -0.395 0.000 2.433 117 I HA 0.471 4.641 4.170 0.000 0.000 0.292 117 I C 0.249 176.088 176.117 -0.464 0.000 1.001 117 I CA -0.709 60.290 61.300 -0.501 0.000 1.119 117 I CB 1.808 39.387 38.000 -0.702 0.000 1.289 117 I HN 0.494 nan 8.210 nan 0.000 0.438 118 R N 5.812 126.185 120.500 -0.212 0.000 2.294 118 R HA 0.534 4.874 4.340 0.000 0.000 0.319 118 R C -1.046 175.225 176.300 -0.050 0.000 0.984 118 R CA -0.312 55.738 56.100 -0.082 0.000 0.861 118 R CB 1.295 31.575 30.300 -0.034 0.000 1.104 118 R HN 0.696 nan 8.270 nan 0.000 0.451 119 Q N 3.073 122.905 119.800 0.054 0.000 2.391 119 Q HA 0.343 4.683 4.340 0.000 0.000 0.279 119 Q C -1.387 174.489 176.000 -0.206 0.000 1.028 119 Q CA -0.867 54.879 55.803 -0.095 0.000 0.836 119 Q CB 2.075 30.763 28.738 -0.084 0.000 1.414 119 Q HN 0.570 nan 8.270 nan 0.000 0.397 120 R N 1.503 121.773 120.500 -0.383 0.000 2.474 120 R HA 0.612 4.952 4.340 0.000 0.000 0.295 120 R C -1.093 174.862 176.300 -0.576 0.000 0.980 120 R CA -0.232 55.698 56.100 -0.283 0.000 0.934 120 R CB 1.021 31.248 30.300 -0.122 0.000 1.101 120 R HN 0.342 nan 8.270 nan 0.000 0.469 121 F N -0.532 119.447 119.950 0.047 0.000 2.576 121 F HA 0.288 4.815 4.527 0.000 0.000 0.313 121 F C 0.275 176.097 175.800 0.036 0.000 1.078 121 F CA -0.836 57.190 58.000 0.043 0.000 0.921 121 F CB 2.299 41.320 39.000 0.035 0.000 1.232 121 F HN 0.308 nan 8.300 nan 0.000 0.459 122 S N 2.516 118.356 115.700 0.234 0.000 2.422 122 S HA 0.776 5.246 4.470 0.000 0.000 0.298 122 S C -0.630 174.064 174.600 0.156 0.000 1.118 122 S CA -0.255 58.037 58.200 0.154 0.000 1.083 122 S CB -0.194 63.073 63.200 0.112 0.000 0.971 122 S HN 0.922 nan 8.310 nan 0.000 0.478 123 c N 2.499 121.172 118.600 0.121 0.000 3.249 123 c HA 0.577 5.147 4.570 0.000 0.000 0.350 123 c C -0.972 173.161 174.090 0.072 0.000 1.431 123 c CA -1.001 55.381 56.329 0.089 0.000 1.209 123 c CB 0.415 42.969 42.510 0.073 0.000 1.546 123 c HN 0.640 nan 8.230 nan 0.000 0.450 124 D N 0.631 121.062 120.400 0.051 0.000 2.338 124 D HA 0.413 5.053 4.640 0.000 0.000 0.255 124 D C 0.778 177.094 176.300 0.028 0.000 1.237 124 D CA 0.168 54.186 54.000 0.031 0.000 0.883 124 D CB 1.207 42.013 40.800 0.010 0.000 1.087 124 D HN 0.479 nan 8.370 nan 0.000 0.485 125 V N 2.554 122.483 119.914 0.026 0.000 3.643 125 V HA -0.005 4.115 4.120 0.000 0.000 0.280 125 V C 0.984 177.048 176.094 -0.051 0.000 1.351 125 V CA 0.168 62.476 62.300 0.012 0.000 1.073 125 V CB -0.397 31.467 31.823 0.069 0.000 0.863 125 V HN 0.633 nan 8.190 nan 0.000 0.436 126 S N 1.411 117.088 115.700 -0.038 0.000 2.552 126 S HA 0.374 4.844 4.470 0.000 0.000 0.289 126 S C 1.355 175.904 174.600 -0.086 0.000 1.304 126 S CA 0.591 58.764 58.200 -0.045 0.000 1.063 126 S CB 0.665 63.849 63.200 -0.027 0.000 0.848 126 S HN 1.381 nan 8.310 nan 0.000 0.499 127 G N 1.318 110.071 108.800 -0.078 0.000 2.176 127 G HA2 -0.310 3.650 3.960 0.000 0.000 0.253 127 G HA3 -0.310 3.650 3.960 0.000 0.000 0.253 127 G C 0.649 175.463 174.900 -0.144 0.000 0.979 127 G CA 0.242 45.283 45.100 -0.097 0.000 0.641 127 G HN 1.470 nan 8.290 nan 0.000 0.530 128 V N 0.643 120.452 119.914 -0.174 0.000 2.453 128 V HA -0.069 4.051 4.120 0.000 0.000 0.252 128 V C 1.811 177.852 176.094 -0.088 0.000 1.068 128 V CA 3.074 65.231 62.300 -0.238 0.000 1.070 128 V CB -0.026 31.695 31.823 -0.170 0.000 0.664 128 V HN 0.440 nan 8.190 nan 0.000 0.461 129 D N -0.050 120.329 120.400 -0.035 0.000 2.491 129 D HA 0.157 4.797 4.640 0.000 0.000 0.228 129 D C 0.486 176.770 176.300 -0.027 0.000 1.183 129 D CA 0.559 54.554 54.000 -0.008 0.000 0.827 129 D CB -0.187 40.621 40.800 0.012 0.000 0.989 129 D HN 0.731 nan 8.370 nan 0.000 0.494 130 T N -4.255 110.269 114.554 -0.050 0.000 2.927 130 T HA 0.340 4.690 4.350 0.000 0.000 0.286 130 T C 1.145 175.815 174.700 -0.051 0.000 1.040 130 T CA -0.667 61.405 62.100 -0.046 0.000 1.010 130 T CB 1.723 70.561 68.868 -0.050 0.000 1.177 130 T HN -0.161 nan 8.240 nan 0.000 0.546 131 E N 0.224 120.399 120.200 -0.042 0.000 2.150 131 E HA -0.085 4.265 4.350 0.000 0.000 0.193 131 E C 2.088 178.657 176.600 -0.051 0.000 0.985 131 E CA 0.924 57.301 56.400 -0.040 0.000 0.814 131 E CB -0.095 29.587 29.700 -0.030 0.000 0.752 131 E HN 0.631 nan 8.360 nan 0.000 0.466 132 S N -0.496 115.169 115.700 -0.058 0.000 2.406 132 S HA 0.043 4.513 4.470 0.000 0.000 0.228 132 S C 0.887 175.427 174.600 -0.100 0.000 1.020 132 S CA 0.630 58.789 58.200 -0.068 0.000 0.965 132 S CB 0.024 63.187 63.200 -0.062 0.000 0.798 132 S HN 0.551 nan 8.310 nan 0.000 0.488 133 G N 0.644 109.368 108.800 -0.127 0.000 2.796 133 G HA2 0.121 4.081 3.960 0.000 0.000 0.571 133 G HA3 0.121 4.081 3.960 0.000 0.000 0.571 133 G C -0.322 174.415 174.900 -0.271 0.000 1.370 133 G CA -0.706 44.265 45.100 -0.214 0.000 0.856 133 G HN 0.807 nan 8.290 nan 0.000 0.538 134 A N -0.796 121.732 122.820 -0.487 0.000 2.293 134 A HA 0.864 5.184 4.320 0.000 0.000 0.302 134 A C 0.465 177.858 177.584 -0.319 0.000 1.119 134 A CA 0.636 52.407 52.037 -0.443 0.000 0.823 134 A CB 1.171 19.793 19.000 -0.632 0.000 1.097 134 A HN 1.586 nan 8.150 nan 0.000 0.491 135 T N 1.364 115.832 114.554 -0.144 0.000 2.912 135 T HA 0.323 4.673 4.350 0.000 0.000 0.326 135 T C -0.737 173.961 174.700 -0.002 0.000 1.080 135 T CA -0.166 61.901 62.100 -0.055 0.000 1.000 135 T CB 0.261 69.097 68.868 -0.055 0.000 1.008 135 T HN 0.757 nan 8.240 nan 0.000 0.473 136 c N 5.691 124.326 118.600 0.058 0.000 2.285 136 c HA 0.566 5.136 4.570 0.000 0.000 0.335 136 c C 0.322 174.373 174.090 -0.066 0.000 1.267 136 c CA -0.766 55.578 56.329 0.026 0.000 1.762 136 c CB -0.822 41.728 42.510 0.067 0.000 2.365 136 c HN 0.824 nan 8.230 nan 0.000 0.527 137 R N 5.339 125.807 120.500 -0.053 0.000 2.294 137 R HA 0.668 5.008 4.340 0.000 0.000 0.319 137 R C -0.972 175.262 176.300 -0.109 0.000 0.984 137 R CA -0.283 55.776 56.100 -0.068 0.000 0.861 137 R CB 1.262 31.549 30.300 -0.022 0.000 1.104 137 R HN 0.699 nan 8.270 nan 0.000 0.451 138 I N 2.958 123.422 120.570 -0.176 0.000 2.418 138 I HA 0.278 4.449 4.170 0.000 0.000 0.287 138 I C -0.284 175.733 176.117 -0.166 0.000 1.008 138 I CA -0.647 60.499 61.300 -0.256 0.000 1.104 138 I CB 1.868 39.515 38.000 -0.588 0.000 1.264 138 I HN 0.309 nan 8.210 nan 0.000 0.438 139 K N 7.132 127.467 120.400 -0.109 0.000 2.240 139 K HA 0.645 4.965 4.320 0.000 0.000 0.271 139 K C -0.954 175.416 176.600 -0.384 0.000 1.018 139 K CA -0.433 55.730 56.287 -0.206 0.000 0.874 139 K CB 1.766 34.191 32.500 -0.126 0.000 1.098 139 K HN 0.465 nan 8.250 nan 0.000 0.458 140 I N 2.013 122.374 120.570 -0.349 0.000 2.389 140 I HA 0.448 4.618 4.170 0.000 0.000 0.288 140 I C 0.275 176.235 176.117 -0.262 0.000 0.999 140 I CA -0.416 60.718 61.300 -0.277 0.000 1.129 140 I CB 2.051 39.994 38.000 -0.095 0.000 1.288 140 I HN 0.713 nan 8.210 nan 0.000 0.444 141 G N 2.785 111.468 108.800 -0.195 0.000 2.687 141 G HA2 0.414 4.374 3.960 0.000 0.000 0.291 141 G HA3 0.414 4.374 3.960 0.000 0.000 0.291 141 G C -1.394 173.696 174.900 0.316 0.000 1.420 141 G CA -0.570 44.596 45.100 0.110 0.000 0.796 141 G HN 0.432 nan 8.290 nan 0.000 0.485 142 S N -0.331 115.574 115.700 0.343 0.000 2.533 142 S HA 0.073 4.543 4.470 0.000 0.000 0.282 142 S C 1.012 175.865 174.600 0.422 0.000 1.304 142 S CA -0.318 58.101 58.200 0.365 0.000 1.063 142 S CB 0.206 63.623 63.200 0.362 0.000 0.881 142 S HN 0.559 nan 8.310 nan 0.000 0.493 143 W N 3.808 125.207 121.300 0.165 0.000 2.388 143 W HA -0.110 4.550 4.660 0.000 0.000 0.294 143 W C 1.706 178.229 176.519 0.007 0.000 1.212 143 W CA 1.687 59.068 57.345 0.060 0.000 1.271 143 W CB -0.220 29.253 29.460 0.021 0.000 1.126 143 W HN 0.916 nan 8.180 nan 0.000 0.535 144 T N -4.342 110.275 114.554 0.106 0.000 3.004 144 T HA 0.165 4.516 4.350 0.000 0.000 0.266 144 T C 0.087 174.782 174.700 -0.008 0.000 0.986 144 T CA -0.137 61.940 62.100 -0.038 0.000 0.902 144 T CB -0.295 68.517 68.868 -0.093 0.000 1.118 144 T HN -0.102 nan 8.240 nan 0.000 0.522 145 H N 2.787 122.001 119.070 0.241 0.000 2.504 145 H HA 0.409 4.965 4.556 0.000 0.000 0.322 145 H C 0.171 175.524 175.328 0.043 0.000 1.055 145 H CA -0.544 55.548 56.048 0.074 0.000 1.231 145 H CB 1.091 30.887 29.762 0.056 0.000 1.417 145 H HN 0.625 nan 8.280 nan 0.000 0.472 146 H N -0.350 118.693 119.070 -0.046 0.000 2.408 146 H HA 0.098 4.654 4.556 0.000 0.000 0.345 146 H C 1.336 176.562 175.328 -0.171 0.000 1.547 146 H CA -0.165 55.579 56.048 -0.506 0.000 1.447 146 H CB 0.426 29.752 29.762 -0.726 0.000 1.686 146 H HN 0.440 nan 8.280 nan 0.000 0.625 147 S N -0.639 115.093 115.700 0.053 0.000 2.447 147 S HA -0.143 4.327 4.470 0.000 0.000 0.233 147 S C 1.646 176.302 174.600 0.092 0.000 1.006 147 S CA 0.756 58.995 58.200 0.064 0.000 0.957 147 S CB -0.362 62.854 63.200 0.028 0.000 0.773 147 S HN 0.644 nan 8.310 nan 0.000 0.507 148 R N 0.872 121.499 120.500 0.211 0.000 2.280 148 R HA 0.139 4.479 4.340 0.000 0.000 0.207 148 R C 1.747 178.058 176.300 0.018 0.000 1.043 148 R CA 1.197 57.375 56.100 0.130 0.000 1.006 148 R CB -0.079 30.347 30.300 0.210 0.000 0.885 148 R HN 0.651 nan 8.270 nan 0.000 0.467 149 E N -0.397 119.759 120.200 -0.074 0.000 2.306 149 E HA 0.221 4.571 4.350 0.000 0.000 0.201 149 E C 0.134 176.661 176.600 -0.122 0.000 0.874 149 E CA 0.265 56.579 56.400 -0.144 0.000 0.972 149 E CB 0.860 30.437 29.700 -0.206 0.000 0.957 149 E HN 0.060 nan 8.360 nan 0.000 0.492 150 I N 1.759 122.307 120.570 -0.036 0.000 2.478 150 I HA 0.162 4.333 4.170 0.000 0.000 0.287 150 I C -0.638 175.519 176.117 0.066 0.000 1.042 150 I CA -0.742 60.574 61.300 0.027 0.000 1.067 150 I CB 2.058 40.115 38.000 0.095 0.000 1.233 150 I HN -0.035 nan 8.210 nan 0.000 0.431 151 S N 5.761 121.500 115.700 0.065 0.000 2.525 151 S HA 0.766 5.236 4.470 0.000 0.000 0.290 151 S C -0.705 173.951 174.600 0.093 0.000 1.152 151 S CA -0.647 57.598 58.200 0.076 0.000 1.072 151 S CB 2.106 65.341 63.200 0.058 0.000 1.027 151 S HN 0.291 nan 8.310 nan 0.000 0.500 152 V N 2.563 122.534 119.914 0.094 0.000 2.487 152 V HA 0.523 4.644 4.120 0.000 0.000 0.298 152 V C -1.062 175.078 176.094 0.076 0.000 1.028 152 V CA -0.543 61.813 62.300 0.094 0.000 0.860 152 V CB 1.627 33.509 31.823 0.099 0.000 0.991 152 V HN 1.023 nan 8.190 nan 0.000 0.427 153 D N 5.968 126.413 120.400 0.076 0.000 2.671 153 D HA 0.567 5.207 4.640 0.000 0.000 0.232 153 D C -2.454 173.880 176.300 0.057 0.000 1.114 153 D CA -1.030 53.006 54.000 0.061 0.000 0.858 153 D CB 2.984 43.819 40.800 0.060 0.000 1.544 153 D HN 0.301 nan 8.370 nan 0.000 0.471 154 P HA 0.141 nan 4.420 nan 0.000 0.306 154 P C -0.255 177.072 177.300 0.045 0.000 1.301 154 P CA -0.049 63.073 63.100 0.038 0.000 0.744 154 P CB 0.454 32.170 31.700 0.027 0.000 1.400 155 T N -4.463 110.116 114.554 0.042 0.000 2.565 155 T HA 0.494 4.844 4.350 0.000 0.000 0.266 155 T C -0.361 174.362 174.700 0.038 0.000 0.905 155 T CA -0.560 61.567 62.100 0.045 0.000 1.122 155 T CB 0.170 69.070 68.868 0.055 0.000 1.437 155 T HN 0.467 nan 8.240 nan 0.000 0.506 156 T N 0.176 114.754 114.554 0.039 0.000 2.895 156 T HA 0.590 4.941 4.350 0.000 0.000 0.283 156 T C -0.148 174.573 174.700 0.035 0.000 1.014 156 T CA -0.645 61.475 62.100 0.033 0.000 1.037 156 T CB 1.639 70.526 68.868 0.030 0.000 1.006 156 T HN 0.600 nan 8.240 nan 0.000 0.468 157 E N 1.666 121.881 120.200 0.025 0.000 2.452 157 E HA 0.099 4.449 4.350 0.000 0.000 0.293 157 E C 1.203 177.813 176.600 0.017 0.000 1.535 157 E CA -0.415 55.997 56.400 0.021 0.000 1.816 157 E CB -0.675 29.032 29.700 0.011 0.000 1.494 157 E HN 0.621 nan 8.360 nan 0.000 0.464 158 N N -0.775 117.940 118.700 0.026 0.000 2.084 158 N HA -0.165 4.575 4.740 0.000 0.000 0.190 158 N C 0.580 176.096 175.510 0.010 0.000 1.030 158 N CA 1.238 54.302 53.050 0.023 0.000 0.849 158 N CB -0.689 37.821 38.487 0.038 0.000 1.012 158 N HN 0.164 nan 8.380 nan 0.000 0.423 159 S N -0.415 115.289 115.700 0.007 0.000 2.616 159 S HA 0.165 4.636 4.470 0.000 0.000 0.277 159 S C -0.073 174.493 174.600 -0.056 0.000 1.234 159 S CA -1.031 57.146 58.200 -0.039 0.000 1.028 159 S CB 1.486 64.643 63.200 -0.072 0.000 0.988 159 S HN 0.294 nan 8.310 nan 0.000 0.522 160 D N 0.375 120.724 120.400 -0.085 0.000 2.406 160 D HA -0.055 4.585 4.640 0.000 0.000 0.234 160 D C 0.291 176.538 176.300 -0.088 0.000 1.196 160 D CA 0.124 54.076 54.000 -0.080 0.000 0.881 160 D CB 0.591 41.339 40.800 -0.087 0.000 1.205 160 D HN 0.567 nan 8.370 nan 0.000 0.453 161 D N 0.875 121.238 120.400 -0.061 0.000 2.178 161 D HA -0.083 4.557 4.640 0.000 0.000 0.202 161 D C 1.046 177.316 176.300 -0.051 0.000 0.974 161 D CA 0.977 54.951 54.000 -0.043 0.000 0.841 161 D CB 0.092 40.864 40.800 -0.047 0.000 0.953 161 D HN 0.202 nan 8.370 nan 0.000 0.478 162 S N 0.336 115.993 115.700 -0.071 0.000 2.583 162 S HA 0.042 4.512 4.470 0.000 0.000 0.239 162 S C 1.352 175.920 174.600 -0.055 0.000 0.966 162 S CA -0.307 57.883 58.200 -0.016 0.000 0.973 162 S CB 0.842 64.036 63.200 -0.011 0.000 0.794 162 S HN 0.093 nan 8.310 nan 0.000 0.463 163 E N 1.729 121.798 120.200 -0.219 0.000 2.097 163 E HA -0.198 4.153 4.350 0.000 0.000 0.196 163 E C 0.368 176.650 176.600 -0.531 0.000 1.000 163 E CA 1.810 57.926 56.400 -0.474 0.000 0.804 163 E CB -0.124 29.101 29.700 -0.792 0.000 0.740 163 E HN 0.694 nan 8.360 nan 0.000 0.454 164 Y N -2.016 118.249 120.300 -0.059 0.000 2.500 164 Y HA 0.268 4.818 4.550 0.000 0.000 0.246 164 Y C -0.138 175.697 175.900 -0.109 0.000 1.146 164 Y CA -0.928 57.076 58.100 -0.160 0.000 1.230 164 Y CB -0.134 38.027 38.460 -0.498 0.000 1.214 164 Y HN -0.081 nan 8.280 nan 0.000 0.526 165 F N 1.511 121.429 119.950 -0.054 0.000 2.529 165 F HA 0.233 4.761 4.527 0.000 0.000 0.365 165 F C 1.025 176.810 175.800 -0.025 0.000 1.102 165 F CA -0.399 57.585 58.000 -0.026 0.000 1.271 165 F CB 0.683 39.677 39.000 -0.011 0.000 1.120 165 F HN -0.173 nan 8.300 nan 0.000 0.579 166 S N 4.796 120.069 115.700 -0.712 0.000 2.525 166 S HA -0.012 4.458 4.470 0.000 0.000 0.285 166 S C 1.110 175.486 174.600 -0.373 0.000 1.283 166 S CA -0.153 57.771 58.200 -0.460 0.000 1.072 166 S CB 0.335 63.303 63.200 -0.387 0.000 0.867 166 S HN 0.818 nan 8.310 nan 0.000 0.492 167 Q N 4.009 123.606 119.800 -0.338 0.000 2.437 167 Q HA -0.108 4.232 4.340 0.000 0.000 0.210 167 Q C 0.196 175.974 176.000 -0.370 0.000 0.972 167 Q CA 1.466 57.054 55.803 -0.359 0.000 0.903 167 Q CB -0.252 28.180 28.738 -0.510 0.000 0.967 167 Q HN 0.893 nan 8.270 nan 0.000 0.486 168 Y N 0.596 120.866 120.300 -0.050 0.000 2.449 168 Y HA 0.276 4.826 4.550 0.000 0.000 0.254 168 Y C 1.025 176.905 175.900 -0.032 0.000 1.140 168 Y CA -0.524 57.555 58.100 -0.034 0.000 1.272 168 Y CB 0.412 38.851 38.460 -0.035 0.000 1.114 168 Y HN 0.032 nan 8.280 nan 0.000 0.525 169 S N 0.746 116.471 115.700 0.042 0.000 2.563 169 S HA -0.008 4.463 4.470 0.000 0.000 0.284 169 S C 1.523 176.185 174.600 0.104 0.000 1.331 169 S CA -0.333 57.919 58.200 0.088 0.000 1.047 169 S CB 0.673 63.914 63.200 0.069 0.000 0.859 169 S HN 0.456 nan 8.310 nan 0.000 0.514 170 R N 1.658 122.172 120.500 0.025 0.000 2.237 170 R HA 0.037 4.377 4.340 0.000 0.000 0.219 170 R C -0.288 175.770 176.300 -0.403 0.000 1.080 170 R CA 0.872 56.816 56.100 -0.261 0.000 0.995 170 R CB -0.040 29.942 30.300 -0.531 0.000 0.875 170 R HN 0.545 nan 8.270 nan 0.000 0.462 171 F N 0.047 120.125 119.950 0.214 0.000 2.557 171 F HA 0.284 4.811 4.527 0.000 0.000 0.336 171 F C 0.227 176.201 175.800 0.289 0.000 1.058 171 F CA -1.161 56.993 58.000 0.257 0.000 0.988 171 F CB 1.167 40.367 39.000 0.334 0.000 1.275 171 F HN -0.098 nan 8.300 nan 0.000 0.488 172 E N 0.400 120.812 120.200 0.354 0.000 2.317 172 E HA 0.593 4.944 4.350 0.000 0.000 0.270 172 E C -1.587 174.980 176.600 -0.056 0.000 0.885 172 E CA -0.799 55.684 56.400 0.138 0.000 0.760 172 E CB 2.458 32.216 29.700 0.097 0.000 1.227 172 E HN 0.506 nan 8.360 nan 0.000 0.434 173 I N 3.193 123.568 120.570 -0.324 0.000 2.342 173 I HA 0.098 4.268 4.170 0.000 0.000 0.291 173 I C 0.822 176.843 176.117 -0.160 0.000 1.010 173 I CA -0.415 60.689 61.300 -0.327 0.000 1.308 173 I CB 0.909 38.578 38.000 -0.551 0.000 1.400 173 I HN 0.584 nan 8.210 nan 0.000 0.488 174 L N 4.293 125.453 121.223 -0.105 0.000 2.221 174 L HA 0.288 4.628 4.340 0.000 0.000 0.202 174 L C 0.507 177.331 176.870 -0.075 0.000 1.074 174 L CA 0.815 55.610 54.840 -0.076 0.000 0.795 174 L CB 0.076 42.098 42.059 -0.063 0.000 0.960 174 L HN 0.630 nan 8.230 nan 0.000 0.458 175 D N -1.226 119.123 120.400 -0.084 0.000 2.706 175 D HA 0.352 4.992 4.640 0.000 0.000 0.225 175 D C -1.670 174.585 176.300 -0.075 0.000 1.241 175 D CA -0.165 53.794 54.000 -0.068 0.000 0.784 175 D CB 3.537 44.306 40.800 -0.050 0.000 1.521 175 D HN -0.348 nan 8.370 nan 0.000 0.461 176 V N 1.580 121.467 119.914 -0.045 0.000 2.540 176 V HA 0.569 4.689 4.120 0.000 0.000 0.302 176 V C 0.027 176.122 176.094 0.001 0.000 1.035 176 V CA -0.505 61.786 62.300 -0.014 0.000 0.873 176 V CB 1.807 33.667 31.823 0.062 0.000 0.992 176 V HN 0.690 nan 8.190 nan 0.000 0.428 177 T N 1.844 116.398 114.554 -0.000 0.000 2.841 177 T HA 0.672 5.022 4.350 0.000 0.000 0.283 177 T C -0.929 173.776 174.700 0.009 0.000 1.000 177 T CA -0.892 61.210 62.100 0.003 0.000 0.977 177 T CB 1.875 70.739 68.868 -0.006 0.000 0.979 177 T HN 0.592 nan 8.240 nan 0.000 0.446 178 Q N 2.575 122.382 119.800 0.011 0.000 2.339 178 Q HA 0.446 4.786 4.340 0.000 0.000 0.268 178 Q C -0.812 175.192 176.000 0.007 0.000 1.027 178 Q CA -0.876 54.931 55.803 0.007 0.000 0.759 178 Q CB 2.451 31.195 28.738 0.010 0.000 1.244 178 Q HN 0.874 nan 8.270 nan 0.000 0.464 179 K N 0.851 121.253 120.400 0.004 0.000 2.375 179 K HA 0.518 4.838 4.320 0.000 0.000 0.249 179 K C -0.778 175.830 176.600 0.013 0.000 0.942 179 K CA -1.055 55.237 56.287 0.009 0.000 0.806 179 K CB 2.398 34.902 32.500 0.007 0.000 1.227 179 K HN 0.094 nan 8.250 nan 0.000 0.430 180 K N 2.211 122.623 120.400 0.020 0.000 2.205 180 K HA 0.233 4.553 4.320 0.000 0.000 0.279 180 K C -1.024 175.596 176.600 0.032 0.000 1.027 180 K CA -0.399 55.905 56.287 0.029 0.000 0.932 180 K CB 0.794 33.313 32.500 0.032 0.000 1.032 180 K HN 0.701 nan 8.250 nan 0.000 0.466 181 N N 0.735 119.462 118.700 0.046 0.000 2.265 181 N HA 0.201 4.941 4.740 0.000 0.000 0.300 181 N C -1.398 174.153 175.510 0.069 0.000 1.148 181 N CA -0.500 52.582 53.050 0.053 0.000 0.772 181 N CB 2.071 40.598 38.487 0.067 0.000 1.434 181 N HN 0.365 nan 8.380 nan 0.000 0.481 182 S N 0.688 116.416 115.700 0.048 0.000 2.733 182 S HA 0.570 5.040 4.470 0.000 0.000 0.294 182 S C -1.375 173.225 174.600 -0.000 0.000 1.149 182 S CA -0.516 57.714 58.200 0.050 0.000 1.034 182 S CB 0.355 63.574 63.200 0.032 0.000 1.015 182 S HN 0.223 nan 8.310 nan 0.000 0.486 183 V N 4.408 124.315 119.914 -0.013 0.000 2.531 183 V HA 0.506 4.626 4.120 0.000 0.000 0.301 183 V C -0.015 175.910 176.094 -0.283 0.000 1.034 183 V CA -0.686 61.475 62.300 -0.232 0.000 0.865 183 V CB 1.988 33.551 31.823 -0.432 0.000 0.995 183 V HN 0.825 nan 8.190 nan 0.000 0.424 184 T N 5.086 119.481 114.554 -0.265 0.000 2.733 184 T HA 0.586 4.936 4.350 0.000 0.000 0.294 184 T C -0.563 173.988 174.700 -0.249 0.000 0.956 184 T CA 0.056 62.069 62.100 -0.145 0.000 0.987 184 T CB 0.134 68.964 68.868 -0.063 0.000 0.920 184 T HN 0.426 nan 8.240 nan 0.000 0.470 185 Y N 0.682 121.009 120.300 0.045 0.000 2.496 185 Y HA 0.320 4.870 4.550 0.000 0.000 0.325 185 Y C 1.953 177.847 175.900 -0.011 0.000 1.271 185 Y CA -0.865 57.230 58.100 -0.008 0.000 1.368 185 Y CB 0.701 39.119 38.460 -0.071 0.000 1.415 185 Y HN 0.507 nan 8.280 nan 0.000 0.527 186 S N -0.604 115.188 115.700 0.155 0.000 2.470 186 S HA -0.115 4.355 4.470 0.000 0.000 0.225 186 S C 1.879 176.506 174.600 0.045 0.000 1.006 186 S CA 0.802 59.044 58.200 0.070 0.000 0.934 186 S CB -0.532 62.695 63.200 0.045 0.000 0.778 186 S HN 0.884 nan 8.310 nan 0.000 0.517 187 C N 0.706 120.025 119.300 0.031 0.000 2.440 187 C HA 0.172 4.632 4.460 0.000 0.000 0.278 187 C C 0.990 175.980 174.990 0.001 0.000 1.295 187 C CA -1.164 57.839 59.018 -0.024 0.000 1.738 187 C CB -1.642 26.026 27.740 -0.119 0.000 1.987 187 C HN 0.500 nan 8.230 nan 0.000 0.492 188 C N 0.916 120.251 119.300 0.058 0.000 2.535 188 C HA 0.501 4.961 4.460 0.000 0.000 0.319 188 C C -1.236 173.828 174.990 0.123 0.000 1.171 188 C CA -0.737 58.346 59.018 0.108 0.000 1.394 188 C CB 1.384 29.244 27.740 0.200 0.000 1.990 188 C HN 0.358 nan 8.230 nan 0.000 0.466 189 P HA 0.000 nan 4.420 nan 0.000 0.237 189 P C 0.219 177.503 177.300 -0.027 0.000 1.178 189 P CA 1.199 64.306 63.100 0.012 0.000 0.766 189 P CB 0.546 32.237 31.700 -0.015 0.000 0.876 190 E N 0.135 120.316 120.200 -0.033 0.000 2.250 190 E HA 0.526 4.876 4.350 0.000 0.000 0.265 190 E C -0.152 176.386 176.600 -0.103 0.000 1.033 190 E CA -0.879 55.405 56.400 -0.193 0.000 0.888 190 E CB 1.620 31.026 29.700 -0.490 0.000 1.151 190 E HN -0.045 nan 8.360 nan 0.000 0.412 191 A N 1.505 124.219 122.820 -0.176 0.000 2.309 191 A HA 0.500 4.820 4.320 0.000 0.000 0.298 191 A C -1.233 176.246 177.584 -0.174 0.000 1.165 191 A CA -0.343 51.654 52.037 -0.066 0.000 0.821 191 A CB 0.149 19.122 19.000 -0.044 0.000 1.102 191 A HN 0.499 nan 8.150 nan 0.000 0.500 192 Y N 0.933 121.338 120.300 0.176 0.000 2.352 192 Y HA 0.361 4.911 4.550 0.000 0.000 0.339 192 Y C 0.556 176.593 175.900 0.229 0.000 0.992 192 Y CA -0.338 57.906 58.100 0.240 0.000 1.100 192 Y CB 1.609 40.246 38.460 0.295 0.000 1.192 192 Y HN 0.686 nan 8.280 nan 0.000 0.458 193 E N 2.555 122.933 120.200 0.296 0.000 2.277 193 E HA 0.308 4.658 4.350 0.000 0.000 0.274 193 E C -1.233 175.512 176.600 0.241 0.000 1.022 193 E CA -0.595 55.935 56.400 0.216 0.000 0.853 193 E CB 1.218 31.002 29.700 0.139 0.000 1.086 193 E HN 0.699 nan 8.360 nan 0.000 0.397 194 D N -1.019 119.481 120.400 0.167 0.000 2.596 194 D HA 0.392 5.032 4.640 0.000 0.000 0.234 194 D C -1.338 174.977 176.300 0.025 0.000 1.181 194 D CA -0.767 53.274 54.000 0.068 0.000 0.856 194 D CB 1.147 41.940 40.800 -0.012 0.000 1.498 194 D HN 0.106 nan 8.370 nan 0.000 0.446 195 V N 0.473 120.372 119.914 -0.025 0.000 2.398 195 V HA 0.379 4.499 4.120 0.000 0.000 0.286 195 V C -0.305 175.753 176.094 -0.060 0.000 1.026 195 V CA -0.668 61.619 62.300 -0.022 0.000 0.868 195 V CB 1.294 33.108 31.823 -0.014 0.000 0.982 195 V HN 0.655 nan 8.190 nan 0.000 0.443 196 E N 4.095 124.274 120.200 -0.035 0.000 2.113 196 E HA 0.483 4.833 4.350 0.000 0.000 0.273 196 E C -1.444 175.132 176.600 -0.040 0.000 0.924 196 E CA -0.474 55.901 56.400 -0.042 0.000 0.764 196 E CB 1.723 31.418 29.700 -0.009 0.000 1.104 196 E HN 0.497 nan 8.360 nan 0.000 0.406 197 V N 3.857 123.733 119.914 -0.064 0.000 2.383 197 V HA 0.205 4.325 4.120 0.000 0.000 0.275 197 V C -0.144 175.926 176.094 -0.040 0.000 1.036 197 V CA -0.606 61.672 62.300 -0.036 0.000 0.889 197 V CB 1.426 33.226 31.823 -0.038 0.000 0.985 197 V HN 0.606 nan 8.190 nan 0.000 0.459 198 S N 5.913 121.597 115.700 -0.027 0.000 2.423 198 S HA 0.466 4.936 4.470 0.000 0.000 0.317 198 S C -0.403 174.151 174.600 -0.077 0.000 1.065 198 S CA -0.356 57.815 58.200 -0.049 0.000 1.111 198 S CB 0.846 64.025 63.200 -0.034 0.000 0.968 198 S HN 0.584 nan 8.310 nan 0.000 0.474 199 L N 4.764 125.897 121.223 -0.151 0.000 2.270 199 L HA 0.466 4.806 4.340 0.000 0.000 0.286 199 L C -0.297 176.536 176.870 -0.061 0.000 1.059 199 L CA -0.253 54.425 54.840 -0.271 0.000 0.839 199 L CB 0.171 41.819 42.059 -0.685 0.000 1.221 199 L HN 0.441 nan 8.230 nan 0.000 0.431 200 N N 5.349 124.012 118.700 -0.062 0.000 2.414 200 N HA 0.485 5.225 4.740 0.000 0.000 0.256 200 N C -1.168 174.346 175.510 0.007 0.000 1.029 200 N CA -0.162 52.866 53.050 -0.036 0.000 0.948 200 N CB 0.261 38.708 38.487 -0.067 0.000 1.102 200 N HN 0.466 nan 8.380 nan 0.000 0.496 201 F N 1.149 120.990 119.950 -0.181 0.000 2.662 201 F HA 0.722 5.249 4.527 0.000 0.000 0.312 201 F C -0.971 174.797 175.800 -0.053 0.000 1.113 201 F CA -1.262 56.641 58.000 -0.162 0.000 0.951 201 F CB 1.340 40.192 39.000 -0.248 0.000 1.344 201 F HN 0.412 nan 8.300 nan 0.000 0.462 202 R N 1.433 121.947 120.500 0.024 0.000 2.710 202 R HA 0.450 4.790 4.340 0.000 0.000 0.270 202 R C -1.731 174.740 176.300 0.285 0.000 1.021 202 R CA -1.214 54.887 56.100 0.001 0.000 0.889 202 R CB 1.922 32.192 30.300 -0.049 0.000 1.243 202 R HN 0.783 nan 8.270 nan 0.000 0.464 203 K N 2.082 122.626 120.400 0.240 0.000 2.401 203 K HA 0.075 4.395 4.320 0.000 0.000 0.278 203 K C -0.551 176.049 176.600 -0.000 0.000 1.018 203 K CA 0.066 56.390 56.287 0.062 0.000 0.981 203 K CB 0.670 33.162 32.500 -0.013 0.000 0.933 203 K HN 0.475 nan 8.250 nan 0.000 0.477 204 K N 1.171 121.538 120.400 -0.054 0.000 2.355 204 K HA 0.069 4.389 4.320 0.000 0.000 0.270 204 K C 0.540 177.119 176.600 -0.035 0.000 1.003 204 K CA -0.238 56.035 56.287 -0.024 0.000 0.957 204 K CB 0.786 33.273 32.500 -0.022 0.000 0.939 204 K HN 0.713 nan 8.250 nan 0.000 0.482 205 G N 0.000 108.789 108.800 -0.018 0.000 5.446 205 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 205 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925