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 1gii_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIXXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EHVHQDLKTF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XXXVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.195 55.300 -0.175 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.133 0.000 1.302 2 E N 0.369 120.552 120.200 -0.027 0.000 2.268 2 E HA -0.029 4.328 4.350 0.011 0.000 0.195 2 E C 0.811 177.364 176.600 -0.078 0.000 0.995 2 E CA 1.343 57.719 56.400 -0.040 0.000 0.836 2 E CB -0.128 29.546 29.700 -0.044 0.000 0.763 2 E HN 0.469 nan 8.360 nan 0.000 0.491 3 N N -0.068 118.554 118.700 -0.130 0.000 2.461 3 N HA 0.006 4.753 4.740 0.011 0.000 0.188 3 N C -0.591 174.560 175.510 -0.598 0.000 1.134 3 N CA 0.451 53.288 53.050 -0.356 0.000 0.878 3 N CB 0.303 38.508 38.487 -0.471 0.000 0.972 3 N HN 0.087 nan 8.380 nan 0.000 0.456 4 F N 0.752 120.648 119.950 -0.090 0.000 2.507 4 F HA 0.286 4.819 4.527 0.010 0.000 0.325 4 F C 0.337 176.090 175.800 -0.079 0.000 1.116 4 F CA -0.955 56.998 58.000 -0.079 0.000 0.930 4 F CB 1.844 40.788 39.000 -0.093 0.000 1.146 4 F HN -0.239 nan 8.300 nan 0.000 0.447 5 Q N 4.905 124.764 119.800 0.098 0.000 2.340 5 Q HA 0.269 4.616 4.340 0.011 0.000 0.259 5 Q C -0.928 175.101 176.000 0.049 0.000 0.964 5 Q CA -0.908 54.917 55.803 0.038 0.000 0.900 5 Q CB 1.014 29.757 28.738 0.010 0.000 1.228 5 Q HN 0.487 nan 8.270 nan 0.000 0.449 6 K N 3.415 123.813 120.400 -0.003 0.000 2.298 6 K HA 0.068 4.395 4.320 0.011 0.000 0.280 6 K C 0.838 177.449 176.600 0.019 0.000 1.032 6 K CA -0.020 56.254 56.287 -0.021 0.000 0.958 6 K CB 1.504 33.895 32.500 -0.182 0.000 0.978 6 K HN 0.586 nan 8.250 nan 0.000 0.472 7 V N -1.032 118.914 119.914 0.055 0.000 3.085 7 V HA 0.101 4.228 4.120 0.011 0.000 0.245 7 V C 0.287 176.425 176.094 0.073 0.000 1.114 7 V CA 0.708 63.035 62.300 0.045 0.000 1.108 7 V CB -0.411 31.424 31.823 0.021 0.000 0.798 7 V HN 1.000 nan 8.190 nan 0.000 0.471 8 E N -0.720 119.560 120.200 0.133 0.000 2.382 8 E HA 0.251 4.608 4.350 0.011 0.000 0.280 8 E C -1.389 175.344 176.600 0.221 0.000 1.161 8 E CA -0.938 55.559 56.400 0.161 0.000 0.905 8 E CB 0.718 30.466 29.700 0.081 0.000 1.268 8 E HN 0.044 nan 8.360 nan 0.000 0.426 9 K N 1.960 122.446 120.400 0.144 0.000 2.363 9 K HA 0.191 4.518 4.320 0.011 0.000 0.289 9 K C 0.664 177.216 176.600 -0.080 0.000 1.063 9 K CA 0.014 56.249 56.287 -0.088 0.000 0.967 9 K CB 0.389 32.800 32.500 -0.149 0.000 0.987 9 K HN 0.505 nan 8.250 nan 0.000 0.473 10 I N 2.191 122.704 120.570 -0.095 0.000 2.202 10 I HA -0.152 4.025 4.170 0.011 0.000 0.242 10 I C 1.313 177.386 176.117 -0.073 0.000 1.091 10 I CA 1.339 62.617 61.300 -0.037 0.000 1.368 10 I CB 0.143 38.149 38.000 0.009 0.000 1.058 10 I HN 0.857 nan 8.210 nan 0.000 0.410 11 G N -0.010 108.712 108.800 -0.130 0.000 2.435 11 G HA2 0.373 4.340 3.960 0.011 0.000 0.228 11 G HA3 0.373 4.340 3.960 0.011 0.000 0.228 11 G C -1.688 173.123 174.900 -0.148 0.000 1.198 11 G CA -0.362 44.669 45.100 -0.115 0.000 0.948 11 G HN 0.250 nan 8.290 nan 0.000 0.487 12 E N -0.912 119.224 120.200 -0.108 0.000 2.830 12 E HA 0.489 4.846 4.350 0.011 0.000 0.333 12 E C -0.125 176.429 176.600 -0.077 0.000 0.974 12 E CA -0.554 55.786 56.400 -0.100 0.000 0.819 12 E CB 0.719 30.353 29.700 -0.109 0.000 1.293 12 E HN 1.077 nan 8.360 nan 0.000 0.419 13 G N 0.999 109.763 108.800 -0.060 0.000 2.606 13 G HA2 0.351 4.318 3.960 0.011 0.000 0.262 13 G HA3 0.351 4.318 3.960 0.011 0.000 0.262 13 G C 0.528 175.370 174.900 -0.096 0.000 1.394 13 G CA -0.012 45.045 45.100 -0.071 0.000 1.044 13 G HN 0.392 nan 8.290 nan 0.000 0.553 14 T N -0.411 114.036 114.554 -0.177 0.000 2.942 14 T HA -0.050 4.306 4.350 0.011 0.000 0.265 14 T C 1.679 176.273 174.700 -0.176 0.000 1.062 14 T CA 1.177 63.133 62.100 -0.240 0.000 1.139 14 T CB -0.247 68.373 68.868 -0.413 0.000 0.883 14 T HN 0.347 nan 8.240 nan 0.000 0.468 15 Y N 1.473 121.757 120.300 -0.026 0.000 2.490 15 Y HA 0.465 5.021 4.550 0.011 0.000 0.281 15 Y C 1.506 177.338 175.900 -0.115 0.000 1.174 15 Y CA -0.614 57.444 58.100 -0.070 0.000 1.295 15 Y CB -0.276 38.202 38.460 0.030 0.000 1.062 15 Y HN 0.304 nan 8.280 nan 0.000 0.522 16 G N -1.374 107.453 108.800 0.045 0.000 2.361 16 G HA2 0.237 4.204 3.960 0.011 0.000 0.305 16 G HA3 0.237 4.204 3.960 0.011 0.000 0.305 16 G C -1.883 173.004 174.900 -0.023 0.000 1.367 16 G CA -1.059 44.040 45.100 -0.002 0.000 0.951 16 G HN -0.167 nan 8.290 nan 0.000 0.615 17 V N -0.238 119.655 119.914 -0.035 0.000 2.607 17 V HA 0.611 4.737 4.120 0.011 0.000 0.289 17 V C 0.451 176.458 176.094 -0.146 0.000 1.053 17 V CA -0.538 61.684 62.300 -0.130 0.000 0.996 17 V CB 1.378 33.111 31.823 -0.149 0.000 0.995 17 V HN 0.766 nan 8.190 nan 0.000 0.476 18 V N 4.652 124.409 119.914 -0.261 0.000 2.555 18 V HA 0.546 4.673 4.120 0.011 0.000 0.302 18 V C -1.069 174.834 176.094 -0.319 0.000 1.038 18 V CA -0.747 61.467 62.300 -0.144 0.000 0.887 18 V CB 1.513 33.309 31.823 -0.044 0.000 0.991 18 V HN 0.740 nan 8.190 nan 0.000 0.434 19 Y N 1.846 122.184 120.300 0.064 0.000 2.499 19 Y HA 0.526 5.083 4.550 0.011 0.000 0.347 19 Y C 0.166 176.101 175.900 0.059 0.000 0.987 19 Y CA -0.911 57.221 58.100 0.052 0.000 1.044 19 Y CB 1.937 40.424 38.460 0.045 0.000 1.245 19 Y HN 0.481 nan 8.280 nan 0.000 0.461 20 K N 1.912 122.434 120.400 0.204 0.000 2.172 20 K HA 0.835 5.162 4.320 0.011 0.000 0.276 20 K C -1.129 175.530 176.600 0.098 0.000 1.013 20 K CA -0.225 56.115 56.287 0.089 0.000 0.913 20 K CB 0.647 33.132 32.500 -0.025 0.000 1.055 20 K HN 0.845 nan 8.250 nan 0.000 0.461 21 A N 3.785 126.653 122.820 0.081 0.000 2.594 21 A HA 0.518 4.845 4.320 0.011 0.000 0.291 21 A C -1.542 176.122 177.584 0.134 0.000 1.105 21 A CA -0.892 51.215 52.037 0.117 0.000 0.694 21 A CB 1.493 20.588 19.000 0.158 0.000 1.291 21 A HN 0.810 nan 8.150 nan 0.000 0.410 22 R N 1.172 121.756 120.500 0.139 0.000 2.387 22 R HA 0.347 4.693 4.340 0.011 0.000 0.314 22 R C -1.073 175.280 176.300 0.089 0.000 0.958 22 R CA -0.610 55.549 56.100 0.098 0.000 0.846 22 R CB 0.907 31.226 30.300 0.031 0.000 1.147 22 R HN 0.737 nan 8.270 nan 0.000 0.447 23 N N 3.989 122.712 118.700 0.038 0.000 2.439 23 N HA 0.027 4.774 4.740 0.011 0.000 0.243 23 N C 0.074 175.441 175.510 -0.237 0.000 1.088 23 N CA 0.194 53.086 53.050 -0.263 0.000 0.940 23 N CB 0.978 39.400 38.487 -0.109 0.000 1.180 23 N HN 0.630 nan 8.380 nan 0.000 0.505 24 K N 2.014 122.243 120.400 -0.284 0.000 2.286 24 K HA -0.158 4.168 4.320 0.011 0.000 0.203 24 K C 1.449 177.956 176.600 -0.155 0.000 1.045 24 K CA 1.238 57.417 56.287 -0.179 0.000 0.935 24 K CB -0.068 32.334 32.500 -0.163 0.000 0.737 24 K HN 0.540 nan 8.250 nan 0.000 0.460 25 L N -1.714 119.391 121.223 -0.198 0.000 2.492 25 L HA 0.081 4.428 4.340 0.011 0.000 0.223 25 L C 1.651 178.467 176.870 -0.089 0.000 1.132 25 L CA 1.224 55.984 54.840 -0.134 0.000 0.850 25 L CB -0.213 41.761 42.059 -0.141 0.000 0.966 25 L HN 0.000 nan 8.230 nan 0.000 0.454 26 T N -6.115 108.389 114.554 -0.083 0.000 2.966 26 T HA 0.478 4.835 4.350 0.011 0.000 0.254 26 T C 1.519 176.203 174.700 -0.026 0.000 0.961 26 T CA 0.404 62.481 62.100 -0.040 0.000 0.915 26 T CB 0.378 69.236 68.868 -0.017 0.000 1.186 26 T HN 0.531 nan 8.240 nan 0.000 0.505 27 G N 1.503 110.281 108.800 -0.037 0.000 2.205 27 G HA2 -0.271 3.695 3.960 0.011 0.000 0.261 27 G HA3 -0.271 3.695 3.960 0.011 0.000 0.261 27 G C -0.037 174.868 174.900 0.007 0.000 0.980 27 G CA 0.383 45.472 45.100 -0.018 0.000 0.632 27 G HN 0.858 nan 8.290 nan 0.000 0.533 28 E N 0.895 121.108 120.200 0.022 0.000 2.398 28 E HA 0.458 4.814 4.350 0.011 0.000 0.263 28 E C 0.990 177.635 176.600 0.075 0.000 1.046 28 E CA 0.214 56.647 56.400 0.054 0.000 0.908 28 E CB 1.058 30.800 29.700 0.070 0.000 0.963 28 E HN 1.125 nan 8.360 nan 0.000 0.431 29 V N 2.007 121.967 119.914 0.077 0.000 2.567 29 V HA 0.732 4.859 4.120 0.011 0.000 0.289 29 V C -0.015 176.152 176.094 0.122 0.000 1.049 29 V CA -0.678 61.656 62.300 0.057 0.000 0.969 29 V CB 1.400 33.202 31.823 -0.035 0.000 0.995 29 V HN 0.459 nan 8.190 nan 0.000 0.471 30 V N 2.397 122.392 119.914 0.134 0.000 3.188 30 V HA 0.867 4.993 4.120 0.011 0.000 0.305 30 V C -0.062 176.159 176.094 0.213 0.000 1.232 30 V CA -0.144 62.281 62.300 0.208 0.000 1.043 30 V CB 2.514 34.474 31.823 0.229 0.000 1.068 30 V HN 1.459 nan 8.190 nan 0.000 0.439 31 A N 3.616 126.600 122.820 0.273 0.000 2.260 31 A HA 0.763 5.089 4.320 0.011 0.000 0.314 31 A C -0.963 176.769 177.584 0.246 0.000 1.257 31 A CA -0.333 51.869 52.037 0.274 0.000 0.871 31 A CB 0.605 19.772 19.000 0.279 0.000 1.166 31 A HN 0.706 nan 8.150 nan 0.000 0.522 32 L N 3.205 124.544 121.223 0.192 0.000 2.298 32 L HA 0.457 4.804 4.340 0.011 0.000 0.284 32 L C -0.306 176.703 176.870 0.233 0.000 1.013 32 L CA -0.340 54.577 54.840 0.129 0.000 0.824 32 L CB 1.350 43.401 42.059 -0.013 0.000 1.221 32 L HN 0.838 nan 8.230 nan 0.000 0.418 33 K N 5.675 126.225 120.400 0.249 0.000 2.240 33 K HA 0.355 4.682 4.320 0.011 0.000 0.271 33 K C -0.769 175.929 176.600 0.163 0.000 1.018 33 K CA -0.606 55.818 56.287 0.229 0.000 0.874 33 K CB 1.007 33.697 32.500 0.316 0.000 1.098 33 K HN 0.507 nan 8.250 nan 0.000 0.458 34 K N 5.528 126.005 120.400 0.129 0.000 2.253 34 K HA 0.256 4.583 4.320 0.011 0.000 0.277 34 K C 0.190 176.715 176.600 -0.125 0.000 1.053 34 K CA -0.750 55.506 56.287 -0.052 0.000 0.892 34 K CB 0.851 33.387 32.500 0.061 0.000 1.102 34 K HN 0.432 nan 8.250 nan 0.000 0.469 45 P HA 0.086 nan 4.420 nan 0.000 0.260 45 P C 1.132 178.411 177.300 -0.035 0.000 1.185 45 P CA 0.587 63.680 63.100 -0.010 0.000 0.763 45 P CB 0.880 32.587 31.700 0.011 0.000 0.776 46 S N 2.727 118.413 115.700 -0.023 0.000 2.402 46 S HA -0.199 4.277 4.470 0.011 0.000 0.233 46 S C 1.934 176.510 174.600 -0.041 0.000 1.030 46 S CA 2.114 60.297 58.200 -0.028 0.000 1.003 46 S CB -0.851 62.347 63.200 -0.004 0.000 0.813 46 S HN 0.706 nan 8.310 nan 0.000 0.477 47 T N -0.314 114.219 114.554 -0.036 0.000 2.746 47 T HA 0.041 4.398 4.350 0.011 0.000 0.267 47 T C 1.935 176.585 174.700 -0.083 0.000 1.039 47 T CA 1.521 63.592 62.100 -0.048 0.000 1.142 47 T CB -1.009 67.837 68.868 -0.037 0.000 0.866 47 T HN 0.479 nan 8.240 nan 0.000 0.444 48 A N 2.267 125.037 122.820 -0.083 0.000 1.858 48 A HA 0.064 4.390 4.320 0.011 0.000 0.216 48 A C 2.480 179.972 177.584 -0.153 0.000 1.190 48 A CA 1.578 53.531 52.037 -0.139 0.000 0.617 48 A CB -0.837 18.171 19.000 0.013 0.000 0.827 48 A HN 0.492 nan 8.150 nan 0.000 0.443 49 I N -0.451 120.048 120.570 -0.118 0.000 2.185 49 I HA -0.259 3.918 4.170 0.011 0.000 0.246 49 I C 2.552 178.612 176.117 -0.095 0.000 1.088 49 I CA 1.982 63.209 61.300 -0.121 0.000 1.347 49 I CB -1.258 36.663 38.000 -0.131 0.000 1.041 49 I HN 0.320 nan 8.210 nan 0.000 0.415 50 R N 1.150 121.600 120.500 -0.083 0.000 2.070 50 R HA -0.139 4.208 4.340 0.011 0.000 0.232 50 R C 2.277 178.524 176.300 -0.087 0.000 1.138 50 R CA 1.495 57.556 56.100 -0.066 0.000 0.936 50 R CB -0.332 29.937 30.300 -0.052 0.000 0.839 50 R HN 0.389 nan 8.270 nan 0.000 0.429 51 E N -0.161 119.965 120.200 -0.122 0.000 2.097 51 E HA -0.237 4.120 4.350 0.011 0.000 0.196 51 E C 2.110 178.603 176.600 -0.178 0.000 1.000 51 E CA 1.580 57.889 56.400 -0.151 0.000 0.804 51 E CB -0.233 29.343 29.700 -0.206 0.000 0.740 51 E HN 0.386 nan 8.360 nan 0.000 0.454 52 I N 1.051 121.495 120.570 -0.209 0.000 2.252 52 I HA -0.241 3.936 4.170 0.011 0.000 0.245 52 I C 2.407 178.450 176.117 -0.123 0.000 1.102 52 I CA 0.832 62.011 61.300 -0.201 0.000 1.385 52 I CB -0.076 37.808 38.000 -0.194 0.000 1.064 52 I HN -0.039 nan 8.210 nan 0.000 0.414 53 S N 0.762 116.409 115.700 -0.087 0.000 2.400 53 S HA -0.161 4.315 4.470 0.011 0.000 0.232 53 S C 1.942 176.522 174.600 -0.033 0.000 1.025 53 S CA 1.226 59.397 58.200 -0.049 0.000 0.993 53 S CB -0.384 62.797 63.200 -0.031 0.000 0.808 53 S HN 0.348 nan 8.310 nan 0.000 0.478 54 L N 0.909 122.106 121.223 -0.042 0.000 2.017 54 L HA -0.083 4.264 4.340 0.011 0.000 0.208 54 L C 2.225 179.094 176.870 -0.002 0.000 1.073 54 L CA 1.103 55.933 54.840 -0.017 0.000 0.745 54 L CB -0.675 41.369 42.059 -0.025 0.000 0.894 54 L HN 0.288 nan 8.230 nan 0.000 0.432 55 L N 0.078 121.274 121.223 -0.045 0.000 2.187 55 L HA -0.244 4.103 4.340 0.011 0.000 0.213 55 L C 2.648 179.560 176.870 0.069 0.000 1.100 55 L CA 1.207 56.031 54.840 -0.027 0.000 0.765 55 L CB -0.486 41.447 42.059 -0.210 0.000 0.904 55 L HN 0.306 nan 8.230 nan 0.000 0.437 56 K N 0.264 120.675 120.400 0.019 0.000 2.148 56 K HA -0.198 4.129 4.320 0.011 0.000 0.204 56 K C 1.750 178.392 176.600 0.069 0.000 1.050 56 K CA 1.237 57.543 56.287 0.032 0.000 0.942 56 K CB 0.213 32.709 32.500 -0.006 0.000 0.724 56 K HN 0.111 nan 8.250 nan 0.000 0.446 57 E N 0.211 120.453 120.200 0.070 0.000 2.371 57 E HA 0.017 4.374 4.350 0.011 0.000 0.194 57 E C -0.506 176.162 176.600 0.113 0.000 1.012 57 E CA 0.091 56.539 56.400 0.079 0.000 0.860 57 E CB 0.179 29.916 29.700 0.063 0.000 0.811 57 E HN 0.078 nan 8.360 nan 0.000 0.502 58 L N 2.214 123.530 121.223 0.156 0.000 2.515 58 L HA 0.117 4.464 4.340 0.011 0.000 0.281 58 L C -0.803 176.210 176.870 0.239 0.000 1.131 58 L CA 0.558 55.539 54.840 0.235 0.000 0.905 58 L CB -0.355 41.899 42.059 0.326 0.000 1.246 58 L HN -0.019 nan 8.230 nan 0.000 0.463 59 N N 2.916 121.708 118.700 0.153 0.000 2.342 59 N HA 0.628 5.375 4.740 0.011 0.000 0.293 59 N C -1.287 174.055 175.510 -0.279 0.000 1.026 59 N CA -0.822 52.221 53.050 -0.012 0.000 0.857 59 N CB 1.455 39.939 38.487 -0.006 0.000 1.256 59 N HN 0.537 nan 8.380 nan 0.000 0.484 60 H N 0.707 119.523 119.070 -0.424 0.000 3.094 60 H HA 0.275 4.838 4.556 0.011 0.000 0.346 60 H C -2.365 172.760 175.328 -0.340 0.000 1.238 60 H CA -1.443 54.241 56.048 -0.606 0.000 1.209 60 H CB 1.871 30.998 29.762 -1.058 0.000 1.911 60 H HN 0.306 nan 8.280 nan 0.000 0.540 61 P HA -0.043 nan 4.420 nan 0.000 0.219 61 P C -0.185 177.038 177.300 -0.128 0.000 1.146 61 P CA 1.315 64.223 63.100 -0.320 0.000 0.808 61 P CB 0.213 31.690 31.700 -0.372 0.000 0.779 62 N N -1.277 117.467 118.700 0.073 0.000 2.251 62 N HA 0.207 4.953 4.740 0.011 0.000 0.217 62 N C -0.147 175.325 175.510 -0.063 0.000 1.124 62 N CA -0.041 53.026 53.050 0.028 0.000 0.843 62 N CB 0.229 38.741 38.487 0.042 0.000 1.024 62 N HN 0.133 nan 8.380 nan 0.000 0.501 63 I N 0.841 121.359 120.570 -0.087 0.000 2.465 63 I HA 0.241 4.418 4.170 0.011 0.000 0.291 63 I C -0.233 175.840 176.117 -0.074 0.000 1.014 63 I CA -1.171 60.006 61.300 -0.205 0.000 1.093 63 I CB 2.282 40.038 38.000 -0.406 0.000 1.267 63 I HN -0.235 nan 8.210 nan 0.000 0.431 64 V N 6.357 126.265 119.914 -0.010 0.000 2.493 64 V HA -0.055 4.071 4.120 0.011 0.000 0.292 64 V C 0.708 176.959 176.094 0.261 0.000 1.016 64 V CA 0.058 62.413 62.300 0.091 0.000 1.097 64 V CB 0.178 32.026 31.823 0.042 0.000 0.947 64 V HN 0.661 nan 8.190 nan 0.000 0.479 65 K N 4.419 124.951 120.400 0.220 0.000 2.412 65 K HA 0.169 4.496 4.320 0.011 0.000 0.281 65 K C -0.410 176.402 176.600 0.353 0.000 1.027 65 K CA -0.645 55.790 56.287 0.246 0.000 0.989 65 K CB 0.498 33.081 32.500 0.138 0.000 0.935 65 K HN 0.520 nan 8.250 nan 0.000 0.475 66 L N 6.816 128.204 121.223 0.275 0.000 2.268 66 L HA 0.093 4.439 4.340 0.011 0.000 0.289 66 L C 0.307 177.150 176.870 -0.044 0.000 1.064 66 L CA -0.028 54.793 54.840 -0.032 0.000 0.824 66 L CB 0.583 42.576 42.059 -0.111 0.000 1.202 66 L HN 0.771 nan 8.230 nan 0.000 0.433 67 L N 3.170 124.359 121.223 -0.056 0.000 2.044 67 L HA 0.185 4.532 4.340 0.011 0.000 0.205 67 L C 0.700 177.558 176.870 -0.019 0.000 1.075 67 L CA 1.152 55.992 54.840 0.000 0.000 0.747 67 L CB -0.747 41.340 42.059 0.047 0.000 0.903 67 L HN 0.683 nan 8.230 nan 0.000 0.435 68 D N -2.596 117.762 120.400 -0.070 0.000 2.623 68 D HA 0.387 5.033 4.640 0.011 0.000 0.241 68 D C -1.434 174.819 176.300 -0.079 0.000 1.241 68 D CA -0.234 53.744 54.000 -0.037 0.000 0.788 68 D CB 3.104 43.927 40.800 0.038 0.000 1.413 68 D HN -0.365 nan 8.370 nan 0.000 0.429 69 V N 2.168 122.066 119.914 -0.027 0.000 2.407 69 V HA 0.478 4.605 4.120 0.011 0.000 0.291 69 V C -0.064 176.071 176.094 0.067 0.000 1.018 69 V CA -0.585 61.710 62.300 -0.007 0.000 0.842 69 V CB 1.539 33.351 31.823 -0.018 0.000 0.996 69 V HN 0.360 nan 8.190 nan 0.000 0.426 70 I N 4.549 125.192 120.570 0.121 0.000 2.359 70 I HA 0.367 4.543 4.170 0.011 0.000 0.284 70 I C -0.019 176.266 176.117 0.280 0.000 1.018 70 I CA -0.266 61.142 61.300 0.181 0.000 1.173 70 I CB 0.779 38.877 38.000 0.165 0.000 1.326 70 I HN 0.680 nan 8.210 nan 0.000 0.462 71 H N 5.965 125.098 119.070 0.105 0.000 2.685 71 H HA 0.435 4.997 4.556 0.011 0.000 0.286 71 H C -1.093 174.293 175.328 0.095 0.000 1.102 71 H CA -0.159 55.943 56.048 0.090 0.000 1.254 71 H CB 0.836 30.629 29.762 0.051 0.000 1.397 71 H HN 0.473 nan 8.280 nan 0.000 0.473 72 T N 4.708 119.330 114.554 0.114 0.000 2.916 72 T HA 0.050 4.407 4.350 0.011 0.000 0.298 72 T C -0.581 174.138 174.700 0.033 0.000 1.031 72 T CA -0.740 61.372 62.100 0.019 0.000 0.993 72 T CB 1.272 70.189 68.868 0.082 0.000 1.045 72 T HN 0.760 nan 8.240 nan 0.000 0.454 73 E N 2.142 122.320 120.200 -0.036 0.000 2.328 73 E HA -0.252 4.105 4.350 0.011 0.000 0.233 73 E C 0.075 176.678 176.600 0.005 0.000 1.219 73 E CA 0.974 57.368 56.400 -0.010 0.000 0.717 73 E CB -2.098 27.620 29.700 0.030 0.000 1.210 73 E HN 0.937 nan 8.360 nan 0.000 0.381 74 N N -1.041 117.637 118.700 -0.038 0.000 2.747 74 N HA -0.187 4.560 4.740 0.011 0.000 0.249 74 N C -0.541 175.032 175.510 0.105 0.000 1.107 74 N CA 1.583 54.666 53.050 0.055 0.000 0.707 74 N CB -0.139 38.374 38.487 0.044 0.000 1.054 74 N HN 0.251 nan 8.380 nan 0.000 0.555 75 K N 0.271 120.749 120.400 0.131 0.000 2.400 75 K HA 0.590 4.916 4.320 0.011 0.000 0.246 75 K C -0.747 175.895 176.600 0.071 0.000 0.995 75 K CA -0.688 55.616 56.287 0.028 0.000 0.840 75 K CB 2.032 34.524 32.500 -0.013 0.000 1.293 75 K HN 0.027 nan 8.250 nan 0.000 0.445 76 L N 2.532 123.641 121.223 -0.190 0.000 2.406 76 L HA 0.465 4.811 4.340 0.011 0.000 0.272 76 L C -1.610 175.057 176.870 -0.340 0.000 0.980 76 L CA -0.629 54.139 54.840 -0.120 0.000 0.831 76 L CB 0.952 42.950 42.059 -0.100 0.000 1.253 76 L HN 0.569 nan 8.230 nan 0.000 0.406 77 Y N 4.527 124.835 120.300 0.014 0.000 2.393 77 Y HA 0.531 5.087 4.550 0.011 0.000 0.341 77 Y C -0.121 175.745 175.900 -0.057 0.000 0.988 77 Y CA -0.758 57.327 58.100 -0.026 0.000 1.078 77 Y CB 2.258 40.674 38.460 -0.075 0.000 1.203 77 Y HN 0.362 nan 8.280 nan 0.000 0.453 78 L N 3.925 125.189 121.223 0.069 0.000 2.322 78 L HA 0.648 4.994 4.340 0.011 0.000 0.281 78 L C -1.008 175.756 176.870 -0.177 0.000 1.014 78 L CA -1.127 53.639 54.840 -0.123 0.000 0.815 78 L CB 1.625 43.602 42.059 -0.136 0.000 1.247 78 L HN 0.359 nan 8.230 nan 0.000 0.421 79 V N 3.635 123.375 119.914 -0.291 0.000 2.357 79 V HA 0.439 4.565 4.120 0.011 0.000 0.284 79 V C -0.413 175.542 176.094 -0.232 0.000 1.018 79 V CA -0.364 61.833 62.300 -0.171 0.000 0.841 79 V CB 1.232 32.997 31.823 -0.096 0.000 0.991 79 V HN 0.390 nan 8.190 nan 0.000 0.437 80 F N 2.119 122.112 119.950 0.072 0.000 2.541 80 F HA 0.508 5.041 4.527 0.011 0.000 0.331 80 F C 0.776 176.641 175.800 0.108 0.000 1.057 80 F CA -1.016 57.039 58.000 0.092 0.000 0.975 80 F CB 1.297 40.352 39.000 0.093 0.000 1.246 80 F HN 0.621 nan 8.300 nan 0.000 0.484 81 E N 0.762 121.153 120.200 0.319 0.000 2.383 81 E HA 0.040 4.396 4.350 0.011 0.000 0.264 81 E C -0.794 175.944 176.600 0.231 0.000 1.050 81 E CA -0.484 56.051 56.400 0.225 0.000 0.896 81 E CB 0.832 30.628 29.700 0.160 0.000 0.982 81 E HN 0.626 nan 8.360 nan 0.000 0.424 82 H N 2.102 121.251 119.070 0.132 0.000 2.487 82 H HA 0.358 4.919 4.556 0.010 0.000 0.333 82 H C -1.230 174.159 175.328 0.102 0.000 1.114 82 H CA -0.731 55.382 56.048 0.109 0.000 1.310 82 H CB 1.312 31.139 29.762 0.109 0.000 1.462 82 H HN 0.333 nan 8.280 nan 0.000 0.516 83 V N 4.882 124.458 119.914 -0.563 0.000 2.656 83 V HA 0.030 4.157 4.120 0.011 0.000 0.307 83 V C 0.689 176.516 176.094 -0.445 0.000 1.051 83 V CA -0.713 61.406 62.300 -0.302 0.000 0.893 83 V CB 1.611 33.324 31.823 -0.183 0.000 0.999 83 V HN 0.869 nan 8.190 nan 0.000 0.426 84 H N 1.381 120.299 119.070 -0.254 0.000 2.353 84 H HA -0.059 4.504 4.556 0.012 0.000 0.298 84 H C 0.953 176.226 175.328 -0.091 0.000 1.103 84 H CA 2.265 58.239 56.048 -0.124 0.000 1.293 84 H CB 0.281 30.029 29.762 -0.025 0.000 1.372 84 H HN 0.662 nan 8.280 nan 0.000 0.501 85 Q N 0.042 119.800 119.800 -0.069 0.000 2.482 85 Q HA 0.183 4.530 4.340 0.011 0.000 0.286 85 Q C -1.546 174.408 176.000 -0.078 0.000 1.007 85 Q CA -1.030 54.738 55.803 -0.058 0.000 0.801 85 Q CB 1.888 30.621 28.738 -0.009 0.000 1.455 85 Q HN 0.298 nan 8.270 nan 0.000 0.398 86 D N 1.709 122.083 120.400 -0.044 0.000 2.332 86 D HA 0.093 4.739 4.640 0.011 0.000 0.252 86 D C 0.734 177.037 176.300 0.006 0.000 1.050 86 D CA -0.515 53.455 54.000 -0.049 0.000 0.970 86 D CB 1.348 42.122 40.800 -0.044 0.000 1.141 86 D HN 0.537 nan 8.370 nan 0.000 0.485 87 L N 0.724 121.940 121.223 -0.012 0.000 2.141 87 L HA -0.143 4.204 4.340 0.011 0.000 0.209 87 L C 2.209 179.160 176.870 0.135 0.000 1.094 87 L CA 1.809 56.694 54.840 0.076 0.000 0.763 87 L CB -0.821 41.240 42.059 0.004 0.000 0.908 87 L HN 0.464 nan 8.230 nan 0.000 0.437 88 K N -0.401 120.038 120.400 0.066 0.000 2.032 88 K HA -0.174 4.153 4.320 0.011 0.000 0.209 88 K C 2.108 178.763 176.600 0.092 0.000 1.048 88 K CA 2.323 58.652 56.287 0.070 0.000 0.927 88 K CB -0.941 31.579 32.500 0.034 0.000 0.712 88 K HN 0.565 nan 8.250 nan 0.000 0.441 89 T N -1.761 112.852 114.554 0.098 0.000 2.867 89 T HA -0.132 4.224 4.350 0.011 0.000 0.268 89 T C 1.868 176.673 174.700 0.175 0.000 1.057 89 T CA 1.086 63.251 62.100 0.109 0.000 1.136 89 T CB -0.598 68.323 68.868 0.088 0.000 0.874 89 T HN 0.202 nan 8.240 nan 0.000 0.466 90 F N 1.737 121.718 119.950 0.052 0.000 2.206 90 F HA 0.271 4.802 4.527 0.007 0.000 0.298 90 F C 2.270 178.122 175.800 0.087 0.000 1.090 90 F CA 0.692 58.742 58.000 0.084 0.000 1.323 90 F CB -0.447 38.620 39.000 0.112 0.000 1.028 90 F HN 0.071 nan 8.300 nan 0.000 0.492 91 M N -0.160 119.457 119.600 0.029 0.000 2.117 91 M HA -0.200 4.287 4.480 0.011 0.000 0.262 91 M C 1.719 177.978 176.300 -0.068 0.000 1.065 91 M CA 1.720 56.981 55.300 -0.064 0.000 1.114 91 M CB -0.558 32.067 32.600 0.042 0.000 1.361 91 M HN -0.010 nan 8.290 nan 0.000 0.408 92 D N 0.650 121.045 120.400 -0.007 0.000 2.117 92 D HA -0.073 4.574 4.640 0.011 0.000 0.198 92 D C 1.984 178.267 176.300 -0.030 0.000 0.982 92 D CA 1.559 55.557 54.000 -0.003 0.000 0.828 92 D CB -0.209 40.608 40.800 0.027 0.000 0.967 92 D HN 0.336 nan 8.370 nan 0.000 0.464 93 A N 0.225 123.026 122.820 -0.031 0.000 2.067 93 A HA -0.057 4.270 4.320 0.011 0.000 0.219 93 A C 2.093 179.605 177.584 -0.119 0.000 1.158 93 A CA 1.130 53.146 52.037 -0.035 0.000 0.661 93 A CB -0.042 18.983 19.000 0.042 0.000 0.801 93 A HN 0.117 nan 8.150 nan 0.000 0.452 94 S N -0.673 114.893 115.700 -0.223 0.000 2.557 94 S HA 0.387 4.864 4.470 0.011 0.000 0.223 94 S C 1.694 176.193 174.600 -0.169 0.000 0.969 94 S CA 0.295 58.332 58.200 -0.272 0.000 0.927 94 S CB 0.325 63.233 63.200 -0.486 0.000 0.806 94 S HN 0.706 nan 8.310 nan 0.000 0.489 95 A N 1.579 124.332 122.820 -0.111 0.000 2.070 95 A HA 0.032 4.358 4.320 0.011 0.000 0.220 95 A C 1.843 179.388 177.584 -0.065 0.000 1.159 95 A CA 0.990 52.983 52.037 -0.073 0.000 0.656 95 A CB -0.524 18.450 19.000 -0.044 0.000 0.800 95 A HN 0.508 nan 8.150 nan 0.000 0.453 96 L N -0.789 120.393 121.223 -0.068 0.000 2.179 96 L HA -0.066 4.281 4.340 0.011 0.000 0.208 96 L C 2.598 179.430 176.870 -0.063 0.000 1.096 96 L CA 1.740 56.545 54.840 -0.057 0.000 0.779 96 L CB -0.425 41.604 42.059 -0.050 0.000 0.922 96 L HN 0.647 nan 8.230 nan 0.000 0.443 97 T N -4.300 110.204 114.554 -0.084 0.000 2.959 97 T HA 0.414 4.770 4.350 0.011 0.000 0.254 97 T C 0.928 175.575 174.700 -0.087 0.000 1.003 97 T CA 0.302 62.351 62.100 -0.085 0.000 0.950 97 T CB 0.814 69.619 68.868 -0.105 0.000 1.090 97 T HN 0.375 nan 8.240 nan 0.000 0.503 98 G N 1.500 110.238 108.800 -0.104 0.000 2.758 98 G HA2 -0.071 3.896 3.960 0.011 0.000 0.686 98 G HA3 -0.071 3.896 3.960 0.011 0.000 0.686 98 G C -0.625 174.209 174.900 -0.110 0.000 1.389 98 G CA -0.595 44.451 45.100 -0.091 0.000 0.845 98 G HN 0.646 nan 8.290 nan 0.000 0.572 99 I N 2.198 122.721 120.570 -0.078 0.000 2.474 99 I HA 0.245 4.422 4.170 0.011 0.000 0.287 99 I C -1.522 174.612 176.117 0.028 0.000 1.048 99 I CA -1.700 59.583 61.300 -0.029 0.000 1.383 99 I CB 1.149 39.182 38.000 0.054 0.000 1.412 99 I HN 0.266 nan 8.210 nan 0.000 0.531 100 P HA -0.028 nan 4.420 nan 0.000 0.266 100 P C 0.529 177.857 177.300 0.047 0.000 1.195 100 P CA -0.301 62.829 63.100 0.051 0.000 0.768 100 P CB 0.656 32.411 31.700 0.091 0.000 0.838 101 L N 6.589 127.835 121.223 0.039 0.000 2.013 101 L HA -0.126 4.221 4.340 0.011 0.000 0.212 101 L C -0.883 175.993 176.870 0.009 0.000 1.073 101 L CA 2.588 57.458 54.840 0.050 0.000 0.753 101 L CB -1.954 40.132 42.059 0.045 0.000 0.890 101 L HN 0.431 nan 8.230 nan 0.000 0.432 102 P HA -0.170 nan 4.420 nan 0.000 0.218 102 P C 1.774 179.019 177.300 -0.091 0.000 1.148 102 P CA 1.079 64.137 63.100 -0.069 0.000 0.822 102 P CB -0.011 31.651 31.700 -0.063 0.000 0.784 103 L N -1.125 120.039 121.223 -0.099 0.000 2.131 103 L HA 0.008 4.355 4.340 0.011 0.000 0.206 103 L C 2.112 178.831 176.870 -0.252 0.000 1.087 103 L CA 1.397 56.078 54.840 -0.265 0.000 0.767 103 L CB -1.038 40.886 42.059 -0.224 0.000 0.917 103 L HN -0.137 nan 8.230 nan 0.000 0.441 104 I N -0.291 120.267 120.570 -0.019 0.000 2.163 104 I HA -0.350 3.826 4.170 0.011 0.000 0.243 104 I C 2.530 178.751 176.117 0.173 0.000 1.085 104 I CA 1.672 63.058 61.300 0.143 0.000 1.347 104 I CB -0.372 37.768 38.000 0.234 0.000 1.044 104 I HN 0.302 nan 8.210 nan 0.000 0.408 105 K N 0.404 120.875 120.400 0.118 0.000 2.097 105 K HA -0.194 4.132 4.320 0.011 0.000 0.205 105 K C 2.351 179.060 176.600 0.181 0.000 1.050 105 K CA 1.664 58.041 56.287 0.150 0.000 0.938 105 K CB -0.068 32.367 32.500 -0.109 0.000 0.718 105 K HN 0.147 nan 8.250 nan 0.000 0.442 106 S N -0.397 115.329 115.700 0.044 0.000 2.356 106 S HA -0.152 4.325 4.470 0.011 0.000 0.223 106 S C 1.901 176.635 174.600 0.224 0.000 1.032 106 S CA 0.933 59.169 58.200 0.061 0.000 1.005 106 S CB -0.375 62.787 63.200 -0.065 0.000 0.867 106 S HN 0.387 nan 8.310 nan 0.000 0.449 107 Y N 1.115 121.468 120.300 0.089 0.000 2.181 107 Y HA -0.004 4.552 4.550 0.010 0.000 0.288 107 Y C 2.328 178.256 175.900 0.047 0.000 1.146 107 Y CA 0.563 58.700 58.100 0.062 0.000 1.164 107 Y CB -1.273 37.235 38.460 0.078 0.000 0.982 107 Y HN 0.293 nan 8.280 nan 0.000 0.515 108 L N -0.933 120.435 121.223 0.242 0.000 2.017 108 L HA -0.210 4.137 4.340 0.011 0.000 0.208 108 L C 2.287 179.172 176.870 0.026 0.000 1.073 108 L CA 1.458 56.369 54.840 0.119 0.000 0.745 108 L CB -1.152 40.961 42.059 0.091 0.000 0.894 108 L HN 0.119 nan 8.230 nan 0.000 0.432 109 F N 0.214 120.044 119.950 -0.200 0.000 2.095 109 F HA -0.298 4.235 4.527 0.011 0.000 0.298 109 F C 2.528 178.160 175.800 -0.280 0.000 1.104 109 F CA 2.124 59.798 58.000 -0.543 0.000 1.232 109 F CB -0.360 38.348 39.000 -0.486 0.000 0.987 109 F HN 0.224 nan 8.300 nan 0.000 0.475 110 Q N -0.593 119.196 119.800 -0.018 0.000 2.084 110 Q HA -0.192 4.155 4.340 0.011 0.000 0.202 110 Q C 2.139 178.053 176.000 -0.143 0.000 0.978 110 Q CA 1.281 57.039 55.803 -0.075 0.000 0.844 110 Q CB -0.365 28.402 28.738 0.049 0.000 0.898 110 Q HN 0.317 nan 8.270 nan 0.000 0.426 111 L N 0.426 121.581 121.223 -0.112 0.000 2.083 111 L HA -0.154 4.193 4.340 0.011 0.000 0.209 111 L C 2.078 178.832 176.870 -0.193 0.000 1.083 111 L CA 1.556 56.313 54.840 -0.138 0.000 0.752 111 L CB -0.863 41.139 42.059 -0.095 0.000 0.899 111 L HN 0.263 nan 8.230 nan 0.000 0.433 112 L N -1.431 119.649 121.223 -0.237 0.000 2.093 112 L HA -0.214 4.133 4.340 0.011 0.000 0.208 112 L C 2.547 179.231 176.870 -0.309 0.000 1.085 112 L CA 0.851 55.533 54.840 -0.263 0.000 0.755 112 L CB -0.339 41.541 42.059 -0.298 0.000 0.904 112 L HN 0.343 nan 8.230 nan 0.000 0.435 113 Q N -0.407 119.168 119.800 -0.375 0.000 2.124 113 Q HA -0.141 4.206 4.340 0.011 0.000 0.202 113 Q C 2.314 178.114 176.000 -0.334 0.000 0.977 113 Q CA 1.425 57.043 55.803 -0.308 0.000 0.850 113 Q CB -0.369 28.223 28.738 -0.242 0.000 0.901 113 Q HN 0.604 nan 8.270 nan 0.000 0.429 114 G N 0.654 109.251 108.800 -0.338 0.000 2.402 114 G HA2 -0.207 3.760 3.960 0.011 0.000 0.216 114 G HA3 -0.207 3.760 3.960 0.011 0.000 0.216 114 G C 1.308 175.999 174.900 -0.347 0.000 1.162 114 G CA 0.339 45.172 45.100 -0.445 0.000 0.777 114 G HN 0.123 nan 8.290 nan 0.000 0.539 115 L N 1.350 122.378 121.223 -0.325 0.000 2.056 115 L HA 0.161 4.508 4.340 0.011 0.000 0.207 115 L C 3.243 179.822 176.870 -0.486 0.000 1.078 115 L CA 1.506 56.064 54.840 -0.471 0.000 0.749 115 L CB -1.181 40.619 42.059 -0.432 0.000 0.901 115 L HN 0.295 nan 8.230 nan 0.000 0.433 116 A N -1.061 121.603 122.820 -0.261 0.000 1.908 116 A HA -0.295 4.031 4.320 0.011 0.000 0.218 116 A C 2.290 179.852 177.584 -0.037 0.000 1.181 116 A CA 1.843 53.817 52.037 -0.104 0.000 0.627 116 A CB -0.997 17.955 19.000 -0.079 0.000 0.818 116 A HN 0.399 nan 8.150 nan 0.000 0.445 117 F N 0.498 120.308 119.950 -0.234 0.000 2.075 117 F HA -0.239 4.296 4.527 0.012 0.000 0.297 117 F C 2.511 178.313 175.800 0.004 0.000 1.113 117 F CA 1.698 59.608 58.000 -0.149 0.000 1.218 117 F CB -0.824 37.897 39.000 -0.465 0.000 0.984 117 F HN 0.305 nan 8.300 nan 0.000 0.472 118 C N 0.405 119.632 119.300 -0.121 0.000 2.413 118 C HA -0.226 4.240 4.460 0.011 0.000 0.277 118 C C 2.742 177.786 174.990 0.090 0.000 1.228 118 C CA 1.366 60.342 59.018 -0.070 0.000 1.731 118 C CB -1.643 26.102 27.740 0.008 0.000 2.042 118 C HN 0.548 nan 8.230 nan 0.000 0.468 119 H N 1.353 120.422 119.070 -0.001 0.000 2.387 119 H HA -0.102 4.461 4.556 0.012 0.000 0.299 119 H C 2.537 177.849 175.328 -0.027 0.000 1.099 119 H CA 2.027 58.083 56.048 0.013 0.000 1.315 119 H CB -0.948 28.827 29.762 0.022 0.000 1.380 119 H HN 0.634 nan 8.280 nan 0.000 0.513 120 S N 0.135 115.864 115.700 0.049 0.000 2.442 120 S HA -0.157 4.319 4.470 0.011 0.000 0.236 120 S C 1.330 175.791 174.600 -0.232 0.000 1.007 120 S CA 1.178 59.324 58.200 -0.089 0.000 0.965 120 S CB -0.353 62.765 63.200 -0.136 0.000 0.773 120 S HN 0.522 nan 8.310 nan 0.000 0.504 121 H N 0.970 119.939 119.070 -0.167 0.000 2.517 121 H HA 0.457 5.020 4.556 0.011 0.000 0.282 121 H C 0.179 175.477 175.328 -0.051 0.000 1.023 121 H CA -0.139 55.822 56.048 -0.145 0.000 1.169 121 H CB 0.133 29.748 29.762 -0.245 0.000 1.454 121 H HN 0.286 nan 8.280 nan 0.000 0.556 122 R N -1.057 119.480 120.500 0.061 0.000 3.525 122 R HA -0.121 4.226 4.340 0.011 0.000 0.276 122 R C -1.149 175.212 176.300 0.102 0.000 1.116 122 R CA 0.423 56.560 56.100 0.062 0.000 0.745 122 R CB -2.602 27.714 30.300 0.026 0.000 1.185 122 R HN 0.055 nan 8.270 nan 0.000 0.454 123 V N 1.600 121.613 119.914 0.164 0.000 2.417 123 V HA 0.494 4.621 4.120 0.011 0.000 0.291 123 V C 0.535 176.801 176.094 0.286 0.000 1.024 123 V CA -0.698 61.717 62.300 0.191 0.000 0.861 123 V CB 1.662 33.623 31.823 0.230 0.000 0.985 123 V HN 0.177 nan 8.190 nan 0.000 0.436 124 L N 3.078 124.447 121.223 0.243 0.000 2.322 124 L HA 0.549 4.896 4.340 0.011 0.000 0.269 124 L C 1.002 178.046 176.870 0.289 0.000 1.012 124 L CA -0.733 54.293 54.840 0.310 0.000 0.815 124 L CB 1.600 43.801 42.059 0.238 0.000 1.295 124 L HN 0.716 nan 8.230 nan 0.000 0.438 125 H N 1.007 120.228 119.070 0.252 0.000 2.344 125 H HA 0.076 4.639 4.556 0.011 0.000 0.307 125 H C 1.641 177.058 175.328 0.148 0.000 1.057 125 H CA 1.125 57.295 56.048 0.205 0.000 1.373 125 H CB 0.490 30.359 29.762 0.178 0.000 1.421 125 H HN 0.628 nan 8.280 nan 0.000 0.532 126 R N -0.163 120.539 120.500 0.336 0.000 3.749 126 R HA -0.198 4.149 4.340 0.011 0.000 0.476 126 R C -0.849 175.576 176.300 0.210 0.000 0.814 126 R CA 1.625 57.835 56.100 0.183 0.000 1.494 126 R CB -1.853 28.514 30.300 0.112 0.000 2.164 126 R HN 0.567 nan 8.270 nan 0.000 0.473 127 D N 0.303 120.983 120.400 0.467 0.000 2.940 127 D HA 0.289 4.935 4.640 0.011 0.000 0.366 127 D C -0.244 176.151 176.300 0.159 0.000 1.446 127 D CA -0.247 53.928 54.000 0.291 0.000 0.780 127 D CB 0.148 41.066 40.800 0.196 0.000 1.206 127 D HN 0.220 nan 8.370 nan 0.000 0.454 128 L N 1.686 122.855 121.223 -0.090 0.000 2.490 128 L HA 0.216 4.562 4.340 0.011 0.000 0.274 128 L C 0.640 177.346 176.870 -0.274 0.000 1.201 128 L CA 0.642 55.261 54.840 -0.368 0.000 0.869 128 L CB 0.346 42.215 42.059 -0.317 0.000 1.123 128 L HN 0.144 nan 8.230 nan 0.000 0.484 129 K N 1.804 121.975 120.400 -0.381 0.000 2.597 129 K HA 0.383 4.710 4.320 0.011 0.000 0.282 129 K C -2.827 173.530 176.600 -0.405 0.000 0.975 129 K CA -1.636 54.282 56.287 -0.614 0.000 0.867 129 K CB 1.295 33.569 32.500 -0.378 0.000 1.465 129 K HN -0.063 nan 8.250 nan 0.000 0.417 130 P HA -0.209 nan 4.420 nan 0.000 0.217 130 P C 0.888 178.117 177.300 -0.118 0.000 1.151 130 P CA 1.555 64.552 63.100 -0.172 0.000 0.849 130 P CB 0.175 31.834 31.700 -0.070 0.000 0.787 131 Q N -0.684 119.050 119.800 -0.111 0.000 2.234 131 Q HA -0.155 4.191 4.340 0.011 0.000 0.206 131 Q C 1.055 177.004 176.000 -0.085 0.000 0.980 131 Q CA 1.590 57.345 55.803 -0.079 0.000 0.869 131 Q CB -0.904 27.791 28.738 -0.072 0.000 0.912 131 Q HN 0.477 nan 8.270 nan 0.000 0.436 132 N N -1.156 117.482 118.700 -0.103 0.000 2.273 132 N HA 0.122 4.868 4.740 0.011 0.000 0.231 132 N C -1.012 174.437 175.510 -0.102 0.000 1.134 132 N CA -0.054 52.949 53.050 -0.078 0.000 0.856 132 N CB 0.429 38.914 38.487 -0.003 0.000 1.068 132 N HN -0.033 nan 8.380 nan 0.000 0.510 133 L N 1.173 122.317 121.223 -0.131 0.000 2.298 133 L HA 0.515 4.861 4.340 0.011 0.000 0.284 133 L C -0.601 176.176 176.870 -0.156 0.000 1.013 133 L CA -0.767 53.980 54.840 -0.154 0.000 0.824 133 L CB 1.255 43.213 42.059 -0.168 0.000 1.221 133 L HN 0.187 nan 8.230 nan 0.000 0.418 134 L N 5.273 126.395 121.223 -0.169 0.000 2.329 134 L HA 0.675 5.022 4.340 0.011 0.000 0.279 134 L C -0.158 176.583 176.870 -0.215 0.000 1.014 134 L CA -0.730 54.008 54.840 -0.170 0.000 0.814 134 L CB 1.926 43.895 42.059 -0.150 0.000 1.257 134 L HN 0.519 nan 8.230 nan 0.000 0.424 135 I N -0.183 120.256 120.570 -0.218 0.000 2.740 135 I HA 0.639 4.816 4.170 0.011 0.000 0.303 135 I C -0.805 175.222 176.117 -0.150 0.000 1.044 135 I CA -0.699 60.449 61.300 -0.253 0.000 1.064 135 I CB 2.048 39.829 38.000 -0.366 0.000 1.249 135 I HN 0.598 nan 8.210 nan 0.000 0.433 136 N N 1.262 119.889 118.700 -0.121 0.000 2.592 136 N HA 0.330 5.076 4.740 0.011 0.000 0.292 136 N C 0.648 176.109 175.510 -0.081 0.000 1.260 136 N CA -0.176 52.830 53.050 -0.073 0.000 0.910 136 N CB 0.754 39.204 38.487 -0.062 0.000 1.257 136 N HN 0.766 nan 8.380 nan 0.000 0.569 137 T N -3.514 110.994 114.554 -0.076 0.000 2.962 137 T HA -0.024 4.332 4.350 0.011 0.000 0.270 137 T C 0.868 175.524 174.700 -0.074 0.000 1.088 137 T CA 1.126 63.178 62.100 -0.080 0.000 1.127 137 T CB -0.294 68.523 68.868 -0.084 0.000 0.883 137 T HN 0.551 nan 8.240 nan 0.000 0.493 138 E N 0.820 120.982 120.200 -0.063 0.000 2.502 138 E HA 0.352 4.709 4.350 0.011 0.000 0.194 138 E C 1.548 178.127 176.600 -0.036 0.000 1.062 138 E CA 0.624 56.993 56.400 -0.051 0.000 0.867 138 E CB -0.304 29.369 29.700 -0.046 0.000 0.888 138 E HN 0.687 nan 8.360 nan 0.000 0.510 139 G N -0.662 108.128 108.800 -0.017 0.000 2.176 139 G HA2 -0.231 3.736 3.960 0.011 0.000 0.232 139 G HA3 -0.231 3.736 3.960 0.011 0.000 0.232 139 G C 0.347 175.329 174.900 0.137 0.000 0.986 139 G CA -0.053 45.074 45.100 0.045 0.000 0.643 139 G HN 0.476 nan 8.290 nan 0.000 0.522 140 A N -0.385 122.466 122.820 0.052 0.000 2.279 140 A HA 0.895 5.222 4.320 0.011 0.000 0.303 140 A C -0.059 177.482 177.584 -0.072 0.000 1.108 140 A CA 0.057 52.104 52.037 0.017 0.000 0.830 140 A CB 1.139 20.120 19.000 -0.033 0.000 1.106 140 A HN 1.474 nan 8.150 nan 0.000 0.493 141 I N -0.290 120.202 120.570 -0.129 0.000 2.769 141 I HA 0.589 4.765 4.170 0.011 0.000 0.298 141 I C -1.083 174.928 176.117 -0.177 0.000 1.128 141 I CA -0.641 60.490 61.300 -0.283 0.000 1.031 141 I CB 1.981 39.651 38.000 -0.550 0.000 1.235 141 I HN 0.694 nan 8.210 nan 0.000 0.423 142 K N 6.545 126.840 120.400 -0.175 0.000 2.469 142 K HA 0.541 4.868 4.320 0.011 0.000 0.254 142 K C -1.648 174.876 176.600 -0.126 0.000 0.939 142 K CA -0.748 55.461 56.287 -0.130 0.000 0.812 142 K CB 2.547 34.987 32.500 -0.101 0.000 1.301 142 K HN 0.445 nan 8.250 nan 0.000 0.433 143 L N 2.254 123.408 121.223 -0.115 0.000 2.290 143 L HA 0.452 4.799 4.340 0.011 0.000 0.284 143 L C -0.009 176.876 176.870 0.026 0.000 1.078 143 L CA -0.209 54.593 54.840 -0.063 0.000 0.815 143 L CB 1.235 43.249 42.059 -0.075 0.000 1.162 143 L HN 0.693 nan 8.230 nan 0.000 0.435 144 A N 1.569 124.432 122.820 0.072 0.000 2.330 144 A HA 0.629 4.956 4.320 0.011 0.000 0.329 144 A C 0.106 177.800 177.584 0.183 0.000 1.135 144 A CA -0.369 51.693 52.037 0.042 0.000 0.817 144 A CB 0.976 19.915 19.000 -0.101 0.000 1.269 144 A HN 0.788 nan 8.150 nan 0.000 0.469 145 D N -1.455 118.943 120.400 -0.004 0.000 3.076 145 D HA -0.173 4.473 4.640 0.011 0.000 0.218 145 D C -0.099 176.081 176.300 -0.200 0.000 1.156 145 D CA 1.908 55.875 54.000 -0.056 0.000 0.921 145 D CB -2.022 38.786 40.800 0.012 0.000 1.113 145 D HN 0.699 nan 8.370 nan 0.000 0.418 146 F N -1.642 118.197 119.950 -0.185 0.000 2.471 146 F HA 0.461 4.995 4.527 0.011 0.000 0.353 146 F C 1.731 177.461 175.800 -0.118 0.000 1.113 146 F CA 0.257 58.112 58.000 -0.241 0.000 1.262 146 F CB 0.929 39.960 39.000 0.051 0.000 1.146 146 F HN 0.029 nan 8.300 nan 0.000 0.578 147 G N 2.883 111.485 108.800 -0.330 0.000 2.267 147 G HA2 -0.346 3.621 3.960 0.011 0.000 0.257 147 G HA3 -0.346 3.621 3.960 0.011 0.000 0.257 147 G C 0.576 175.288 174.900 -0.313 0.000 0.998 147 G CA 0.505 45.401 45.100 -0.341 0.000 0.620 147 G HN 0.669 nan 8.290 nan 0.000 0.529 148 L N 1.181 122.239 121.223 -0.275 0.000 2.056 148 L HA 0.332 4.679 4.340 0.011 0.000 0.207 148 L C 3.277 180.081 176.870 -0.110 0.000 1.078 148 L CA 2.755 57.467 54.840 -0.214 0.000 0.749 148 L CB -1.097 40.998 42.059 0.061 0.000 0.901 148 L HN 0.519 nan 8.230 nan 0.000 0.433 149 A N -0.409 122.509 122.820 0.163 0.000 1.892 149 A HA -0.295 4.031 4.320 0.011 0.000 0.218 149 A C 2.542 180.196 177.584 0.117 0.000 1.188 149 A CA 2.157 54.411 52.037 0.362 0.000 0.631 149 A CB -0.628 18.510 19.000 0.229 0.000 0.822 149 A HN 0.382 nan 8.150 nan 0.000 0.447 150 R N -0.494 120.006 120.500 -0.000 0.000 2.070 150 R HA -0.119 4.228 4.340 0.011 0.000 0.233 150 R C 2.396 178.593 176.300 -0.171 0.000 1.137 150 R CA 1.598 57.672 56.100 -0.043 0.000 0.945 150 R CB -0.547 29.725 30.300 -0.047 0.000 0.845 150 R HN 0.438 nan 8.270 nan 0.000 0.430 151 A N 0.646 123.248 122.820 -0.362 0.000 1.869 151 A HA -0.158 4.169 4.320 0.011 0.000 0.218 151 A C 0.742 177.927 177.584 -0.665 0.000 1.203 151 A CA 1.441 53.094 52.037 -0.640 0.000 0.638 151 A CB -0.592 17.768 19.000 -1.067 0.000 0.831 151 A HN 0.282 nan 8.150 nan 0.000 0.450 165 T N 1.798 116.233 114.554 -0.198 0.000 2.814 165 T HA 0.614 4.970 4.350 0.011 0.000 0.297 165 T C 0.399 175.019 174.700 -0.134 0.000 0.956 165 T CA -0.195 61.707 62.100 -0.330 0.000 1.123 165 T CB 1.648 70.208 68.868 -0.514 0.000 0.902 165 T HN 0.439 nan 8.240 nan 0.000 0.528 166 L N 2.293 123.473 121.223 -0.072 0.000 2.640 166 L HA 0.339 4.686 4.340 0.011 0.000 0.230 166 L C 1.440 178.422 176.870 0.187 0.000 1.123 166 L CA -0.244 54.639 54.840 0.072 0.000 0.900 166 L CB -0.995 41.108 42.059 0.073 0.000 1.146 166 L HN 0.723 nan 8.230 nan 0.000 0.484 167 W N -0.462 120.754 121.300 -0.139 0.000 2.341 167 W HA -0.196 4.470 4.660 0.010 0.000 0.283 167 W C 1.614 177.868 176.519 -0.441 0.000 1.215 167 W CA 0.782 57.899 57.345 -0.381 0.000 1.211 167 W CB -1.161 27.863 29.460 -0.728 0.000 1.131 167 W HN 0.260 nan 8.180 nan 0.000 0.552 168 Y N -0.695 119.836 120.300 0.385 0.000 2.507 168 Y HA 0.270 4.826 4.550 0.011 0.000 0.254 168 Y C 1.129 177.252 175.900 0.372 0.000 1.171 168 Y CA -0.689 57.626 58.100 0.359 0.000 1.238 168 Y CB -0.404 38.197 38.460 0.235 0.000 1.148 168 Y HN -0.396 nan 8.280 nan 0.000 0.525 169 R N 1.618 122.307 120.500 0.315 0.000 2.389 169 R HA 0.443 4.790 4.340 0.011 0.000 0.295 169 R C 0.335 176.588 176.300 -0.078 0.000 1.075 169 R CA -0.154 56.024 56.100 0.131 0.000 1.005 169 R CB 0.776 31.095 30.300 0.033 0.000 0.987 169 R HN 0.193 nan 8.270 nan 0.000 0.452 170 A N 5.737 128.380 122.820 -0.297 0.000 2.483 170 A HA 0.156 4.483 4.320 0.011 0.000 0.238 170 A C -1.144 176.071 177.584 -0.615 0.000 1.070 170 A CA -1.117 50.375 52.037 -0.908 0.000 0.770 170 A CB 0.075 18.825 19.000 -0.416 0.000 1.008 170 A HN 0.508 nan 8.150 nan 0.000 0.497 171 P HA -0.218 nan 4.420 nan 0.000 0.218 171 P C 1.037 178.431 177.300 0.156 0.000 1.148 171 P CA 1.602 64.604 63.100 -0.163 0.000 0.822 171 P CB 0.054 31.802 31.700 0.080 0.000 0.784 172 E N 0.574 120.910 120.200 0.228 0.000 2.153 172 E HA -0.137 4.220 4.350 0.011 0.000 0.194 172 E C 2.137 178.858 176.600 0.201 0.000 0.988 172 E CA 0.970 57.589 56.400 0.366 0.000 0.811 172 E CB -1.173 28.784 29.700 0.427 0.000 0.746 172 E HN 0.314 nan 8.360 nan 0.000 0.466 173 I N 0.785 121.401 120.570 0.076 0.000 2.286 173 I HA -0.190 3.987 4.170 0.011 0.000 0.245 173 I C 2.361 178.503 176.117 0.042 0.000 1.104 173 I CA 0.519 61.847 61.300 0.048 0.000 1.397 173 I CB -0.166 37.759 38.000 -0.126 0.000 1.072 173 I HN 0.062 nan 8.210 nan 0.000 0.417 174 L N 0.379 121.605 121.223 0.006 0.000 2.201 174 L HA -0.121 4.226 4.340 0.011 0.000 0.212 174 L C 2.184 179.088 176.870 0.055 0.000 1.105 174 L CA 1.692 56.532 54.840 0.000 0.000 0.775 174 L CB -0.961 41.062 42.059 -0.061 0.000 0.913 174 L HN 0.336 nan 8.230 nan 0.000 0.440 175 L N -0.559 120.731 121.223 0.111 0.000 2.612 175 L HA 0.132 4.479 4.340 0.011 0.000 0.230 175 L C 1.285 178.222 176.870 0.111 0.000 1.140 175 L CA 0.454 55.384 54.840 0.149 0.000 0.896 175 L CB -0.325 41.837 42.059 0.170 0.000 1.065 175 L HN 0.493 nan 8.230 nan 0.000 0.447 176 G N -0.425 108.431 108.800 0.093 0.000 2.132 176 G HA2 -0.302 3.664 3.960 0.011 0.000 0.234 176 G HA3 -0.302 3.664 3.960 0.011 0.000 0.234 176 G C 0.285 175.223 174.900 0.063 0.000 0.989 176 G CA 0.039 45.181 45.100 0.071 0.000 0.676 176 G HN 0.367 nan 8.290 nan 0.000 0.522 177 C N 0.830 120.193 119.300 0.106 0.000 2.632 177 C HA 0.587 5.054 4.460 0.011 0.000 0.415 177 C C 1.892 176.886 174.990 0.007 0.000 1.332 177 C CA 0.518 59.591 59.018 0.092 0.000 1.874 177 C CB 0.096 27.949 27.740 0.189 0.000 2.596 177 C HN 0.549 nan 8.230 nan 0.000 0.590 178 K N 3.265 123.514 120.400 -0.253 0.000 2.334 178 K HA 0.062 4.389 4.320 0.011 0.000 0.195 178 K C -0.505 175.468 176.600 -1.046 0.000 1.045 178 K CA 0.953 56.860 56.287 -0.633 0.000 1.004 178 K CB 0.255 32.212 32.500 -0.904 0.000 0.837 178 K HN 0.757 nan 8.250 nan 0.000 0.510 179 Y N 1.627 121.781 120.300 -0.244 0.000 2.723 179 Y HA 0.209 4.765 4.550 0.011 0.000 0.374 179 Y C -0.342 175.415 175.900 -0.237 0.000 1.062 179 Y CA -1.843 56.080 58.100 -0.294 0.000 1.321 179 Y CB -0.648 37.736 38.460 -0.128 0.000 1.405 179 Y HN 0.002 nan 8.280 nan 0.000 0.583 180 Y N -1.057 119.300 120.300 0.095 0.000 2.299 180 Y HA 0.613 5.170 4.550 0.011 0.000 0.335 180 Y C 0.794 176.746 175.900 0.087 0.000 1.287 180 Y CA -0.964 57.195 58.100 0.098 0.000 1.424 180 Y CB 0.496 39.000 38.460 0.074 0.000 1.326 180 Y HN 0.244 nan 8.280 nan 0.000 0.567 181 S N -1.042 114.831 115.700 0.287 0.000 2.753 181 S HA 0.254 4.731 4.470 0.011 0.000 0.302 181 S C 1.107 175.771 174.600 0.106 0.000 1.104 181 S CA -0.181 58.112 58.200 0.155 0.000 0.968 181 S CB 0.647 63.903 63.200 0.094 0.000 1.278 181 S HN 0.906 nan 8.310 nan 0.000 0.549 182 T N -1.477 113.037 114.554 -0.066 0.000 2.849 182 T HA -0.071 4.286 4.350 0.011 0.000 0.270 182 T C 1.956 176.595 174.700 -0.103 0.000 1.066 182 T CA 1.313 63.208 62.100 -0.343 0.000 1.130 182 T CB -1.207 67.193 68.868 -0.780 0.000 0.864 182 T HN 0.971 nan 8.240 nan 0.000 0.481 183 A N 1.829 124.663 122.820 0.024 0.000 2.076 183 A HA 0.029 4.356 4.320 0.011 0.000 0.220 183 A C 2.690 180.379 177.584 0.176 0.000 1.160 183 A CA 1.734 53.839 52.037 0.114 0.000 0.653 183 A CB -1.149 17.918 19.000 0.111 0.000 0.801 183 A HN 0.864 nan 8.150 nan 0.000 0.455 184 V N -2.163 117.842 119.914 0.152 0.000 2.515 184 V HA -0.198 3.929 4.120 0.011 0.000 0.250 184 V C 1.661 177.891 176.094 0.227 0.000 1.058 184 V CA 2.315 64.703 62.300 0.147 0.000 1.064 184 V CB -0.784 31.037 31.823 -0.002 0.000 0.675 184 V HN 0.395 nan 8.190 nan 0.000 0.461 185 D N 0.566 121.108 120.400 0.238 0.000 2.183 185 D HA -0.018 4.629 4.640 0.011 0.000 0.203 185 D C 2.190 178.632 176.300 0.237 0.000 0.969 185 D CA 1.240 55.396 54.000 0.259 0.000 0.842 185 D CB -0.056 40.962 40.800 0.363 0.000 0.957 185 D HN 0.418 nan 8.370 nan 0.000 0.484 186 I N 0.317 121.039 120.570 0.254 0.000 2.353 186 I HA -0.187 3.989 4.170 0.011 0.000 0.248 186 I C 2.347 178.583 176.117 0.197 0.000 1.119 186 I CA 0.607 62.022 61.300 0.192 0.000 1.417 186 I CB -0.887 37.221 38.000 0.179 0.000 1.078 186 I HN 0.259 nan 8.210 nan 0.000 0.421 187 W N 2.295 123.653 121.300 0.097 0.000 2.333 187 W HA -0.233 4.434 4.660 0.012 0.000 0.316 187 W C 2.544 179.152 176.519 0.150 0.000 1.215 187 W CA 1.916 59.325 57.345 0.105 0.000 1.278 187 W CB -0.423 29.093 29.460 0.092 0.000 1.154 187 W HN 0.082 nan 8.180 nan 0.000 0.486 188 S N 1.375 117.325 115.700 0.418 0.000 2.370 188 S HA -0.250 4.226 4.470 0.011 0.000 0.226 188 S C 1.724 176.430 174.600 0.177 0.000 1.033 188 S CA 1.657 60.064 58.200 0.344 0.000 1.011 188 S CB -0.949 62.419 63.200 0.280 0.000 0.852 188 S HN 0.253 nan 8.310 nan 0.000 0.457 189 L N 2.072 123.359 121.223 0.107 0.000 2.083 189 L HA 0.016 4.363 4.340 0.011 0.000 0.209 189 L C 2.259 179.179 176.870 0.084 0.000 1.083 189 L CA 1.893 56.769 54.840 0.060 0.000 0.752 189 L CB -1.337 40.742 42.059 0.033 0.000 0.899 189 L HN 0.313 nan 8.230 nan 0.000 0.433 190 G N -1.482 107.334 108.800 0.027 0.000 2.418 190 G HA2 -0.265 3.702 3.960 0.011 0.000 0.217 190 G HA3 -0.265 3.702 3.960 0.011 0.000 0.217 190 G C 1.610 176.491 174.900 -0.032 0.000 1.158 190 G CA 0.962 46.060 45.100 -0.004 0.000 0.771 190 G HN 0.525 nan 8.290 nan 0.000 0.545 191 C N 0.292 119.556 119.300 -0.060 0.000 2.425 191 C HA 0.046 4.513 4.460 0.011 0.000 0.277 191 C C 2.824 177.904 174.990 0.149 0.000 1.280 191 C CA 0.417 59.442 59.018 0.011 0.000 1.744 191 C CB -0.951 26.911 27.740 0.202 0.000 1.989 191 C HN 0.472 nan 8.230 nan 0.000 0.491 192 I N -0.027 120.669 120.570 0.211 0.000 2.252 192 I HA -0.170 4.007 4.170 0.011 0.000 0.245 192 I C 2.438 178.675 176.117 0.199 0.000 1.102 192 I CA 1.300 62.708 61.300 0.180 0.000 1.385 192 I CB -0.538 37.495 38.000 0.056 0.000 1.064 192 I HN 0.237 nan 8.210 nan 0.000 0.414 193 F N 2.314 122.269 119.950 0.008 0.000 2.065 193 F HA -0.296 4.237 4.527 0.010 0.000 0.298 193 F C 2.465 178.245 175.800 -0.033 0.000 1.112 193 F CA 1.522 59.520 58.000 -0.004 0.000 1.212 193 F CB -0.956 38.012 39.000 -0.054 0.000 0.975 193 F HN 0.048 nan 8.300 nan 0.000 0.476 194 A N -0.209 122.512 122.820 -0.166 0.000 1.933 194 A HA -0.245 4.082 4.320 0.011 0.000 0.218 194 A C 2.294 179.782 177.584 -0.159 0.000 1.175 194 A CA 1.760 53.613 52.037 -0.306 0.000 0.628 194 A CB -1.045 17.767 19.000 -0.313 0.000 0.814 194 A HN 0.597 nan 8.150 nan 0.000 0.444 195 E N -0.690 119.480 120.200 -0.051 0.000 2.106 195 E HA -0.161 4.196 4.350 0.011 0.000 0.192 195 E C 2.035 178.651 176.600 0.027 0.000 0.984 195 E CA 1.190 57.588 56.400 -0.003 0.000 0.806 195 E CB -0.190 29.570 29.700 0.101 0.000 0.750 195 E HN 0.656 nan 8.360 nan 0.000 0.458 196 M N -0.036 119.613 119.600 0.081 0.000 2.159 196 M HA -0.150 4.336 4.480 0.011 0.000 0.263 196 M C 2.225 178.561 176.300 0.059 0.000 1.063 196 M CA 0.953 56.318 55.300 0.108 0.000 1.110 196 M CB 0.095 32.819 32.600 0.207 0.000 1.374 196 M HN 0.094 nan 8.290 nan 0.000 0.411 197 V N -0.130 119.792 119.914 0.014 0.000 2.379 197 V HA -0.187 3.940 4.120 0.011 0.000 0.245 197 V C 2.480 178.540 176.094 -0.057 0.000 1.044 197 V CA 2.244 64.526 62.300 -0.031 0.000 1.036 197 V CB -0.880 30.861 31.823 -0.137 0.000 0.664 197 V HN 0.619 nan 8.190 nan 0.000 0.453 198 T N -3.042 111.461 114.554 -0.084 0.000 3.044 198 T HA 0.071 4.427 4.350 0.011 0.000 0.250 198 T C 1.005 175.663 174.700 -0.070 0.000 1.081 198 T CA 0.113 62.160 62.100 -0.088 0.000 1.040 198 T CB -0.067 68.726 68.868 -0.125 0.000 0.962 198 T HN 0.495 nan 8.240 nan 0.000 0.506 199 R N 0.042 120.512 120.500 -0.050 0.000 3.776 199 R HA -0.111 4.235 4.340 0.011 0.000 0.312 199 R C -0.154 176.121 176.300 -0.043 0.000 1.181 199 R CA 0.503 56.582 56.100 -0.035 0.000 0.836 199 R CB -2.009 28.267 30.300 -0.041 0.000 1.324 199 R HN 0.466 nan 8.270 nan 0.000 0.501 200 R N -0.066 120.394 120.500 -0.067 0.000 2.584 200 R HA 0.542 4.889 4.340 0.011 0.000 0.276 200 R C -0.822 175.394 176.300 -0.141 0.000 1.046 200 R CA -0.089 55.951 56.100 -0.100 0.000 0.906 200 R CB 1.812 32.036 30.300 -0.127 0.000 1.215 200 R HN 0.189 nan 8.270 nan 0.000 0.449 201 A N 3.886 126.597 122.820 -0.181 0.000 2.540 201 A HA 0.041 4.368 4.320 0.011 0.000 0.239 201 A C 1.262 178.608 177.584 -0.397 0.000 1.061 201 A CA -0.041 51.834 52.037 -0.271 0.000 0.758 201 A CB 0.250 18.915 19.000 -0.558 0.000 0.991 201 A HN 0.896 nan 8.150 nan 0.000 0.502 202 L N 1.112 122.072 121.223 -0.439 0.000 1.994 202 L HA -0.016 4.330 4.340 0.011 0.000 0.208 202 L C -0.049 176.298 176.870 -0.871 0.000 1.071 202 L CA 1.436 55.843 54.840 -0.723 0.000 0.745 202 L CB -0.126 41.377 42.059 -0.926 0.000 0.892 202 L HN 0.752 nan 8.230 nan 0.000 0.431 203 F N 0.125 119.881 119.950 -0.322 0.000 2.660 203 F HA 0.318 4.852 4.527 0.012 0.000 0.352 203 F C -2.141 173.305 175.800 -0.590 0.000 1.257 203 F CA -2.716 55.089 58.000 -0.326 0.000 1.200 203 F CB 0.355 39.273 39.000 -0.136 0.000 1.473 203 F HN -0.063 nan 8.300 nan 0.000 0.561 204 P HA 0.182 nan 4.420 nan 0.000 0.225 204 P C 0.541 177.526 177.300 -0.526 0.000 1.830 204 P CA 0.207 62.428 63.100 -1.464 0.000 1.051 204 P CB 0.533 31.320 31.700 -1.521 0.000 1.929 205 G N 2.250 110.958 108.800 -0.152 0.000 2.527 205 G HA2 0.164 4.131 3.960 0.011 0.000 0.248 205 G HA3 0.164 4.131 3.960 0.011 0.000 0.248 205 G C 0.570 175.598 174.900 0.214 0.000 1.231 205 G CA -0.404 44.720 45.100 0.040 0.000 0.838 205 G HN 0.357 nan 8.290 nan 0.000 0.570 206 D N -1.639 118.826 120.400 0.109 0.000 2.433 206 D HA 0.097 4.743 4.640 0.011 0.000 0.211 206 D C 0.723 177.050 176.300 0.044 0.000 1.114 206 D CA 0.308 54.380 54.000 0.120 0.000 0.837 206 D CB 0.246 41.105 40.800 0.099 0.000 0.984 206 D HN 0.437 nan 8.370 nan 0.000 0.505 207 S N -1.504 114.198 115.700 0.004 0.000 2.588 207 S HA 0.290 4.767 4.470 0.011 0.000 0.269 207 S C 0.584 175.140 174.600 -0.073 0.000 1.157 207 S CA -0.775 57.403 58.200 -0.037 0.000 0.824 207 S CB 1.977 65.143 63.200 -0.057 0.000 1.126 207 S HN -0.135 nan 8.310 nan 0.000 0.464 208 E N -0.142 120.007 120.200 -0.085 0.000 2.085 208 E HA -0.152 4.205 4.350 0.011 0.000 0.194 208 E C 1.512 177.983 176.600 -0.214 0.000 0.994 208 E CA 1.496 57.827 56.400 -0.114 0.000 0.801 208 E CB -0.242 29.407 29.700 -0.086 0.000 0.743 208 E HN 0.572 nan 8.360 nan 0.000 0.453 209 I N 1.448 121.855 120.570 -0.273 0.000 2.353 209 I HA -0.194 3.983 4.170 0.011 0.000 0.248 209 I C 1.868 177.600 176.117 -0.642 0.000 1.119 209 I CA 1.368 62.353 61.300 -0.526 0.000 1.417 209 I CB -0.126 37.567 38.000 -0.511 0.000 1.078 209 I HN -0.031 nan 8.210 nan 0.000 0.421 210 D N -0.625 119.562 120.400 -0.355 0.000 2.144 210 D HA -0.265 4.382 4.640 0.011 0.000 0.200 210 D C 2.133 178.311 176.300 -0.203 0.000 0.978 210 D CA 1.134 54.993 54.000 -0.234 0.000 0.833 210 D CB -0.006 40.729 40.800 -0.108 0.000 0.961 210 D HN 0.329 nan 8.370 nan 0.000 0.470 211 Q N -0.414 119.272 119.800 -0.189 0.000 2.050 211 Q HA -0.080 4.267 4.340 0.011 0.000 0.202 211 Q C 1.940 177.770 176.000 -0.284 0.000 0.980 211 Q CA 1.021 56.732 55.803 -0.154 0.000 0.840 211 Q CB -0.608 28.080 28.738 -0.083 0.000 0.898 211 Q HN 0.305 nan 8.270 nan 0.000 0.424 212 L N -0.355 120.627 121.223 -0.402 0.000 2.012 212 L HA -0.123 4.224 4.340 0.011 0.000 0.210 212 L C 2.032 178.464 176.870 -0.730 0.000 1.073 212 L CA 1.740 56.186 54.840 -0.657 0.000 0.748 212 L CB -1.068 40.551 42.059 -0.733 0.000 0.891 212 L HN 0.287 nan 8.230 nan 0.000 0.431 213 F N -0.053 119.510 119.950 -0.646 0.000 2.171 213 F HA -0.134 4.399 4.527 0.011 0.000 0.300 213 F C 2.653 178.138 175.800 -0.525 0.000 1.090 213 F CA 0.897 58.590 58.000 -0.512 0.000 1.293 213 F CB -0.998 37.866 39.000 -0.226 0.000 1.013 213 F HN 0.147 nan 8.300 nan 0.000 0.486 214 R N 0.001 120.381 120.500 -0.199 0.000 2.092 214 R HA -0.111 4.236 4.340 0.011 0.000 0.231 214 R C 2.271 178.467 176.300 -0.172 0.000 1.119 214 R CA 1.264 57.270 56.100 -0.158 0.000 0.970 214 R CB -0.428 29.843 30.300 -0.048 0.000 0.864 214 R HN 0.264 nan 8.270 nan 0.000 0.440 215 I N -0.051 120.279 120.570 -0.400 0.000 2.202 215 I HA -0.259 3.918 4.170 0.011 0.000 0.242 215 I C 1.735 177.888 176.117 0.060 0.000 1.091 215 I CA 1.076 62.031 61.300 -0.575 0.000 1.368 215 I CB -0.238 37.469 38.000 -0.488 0.000 1.058 215 I HN 0.039 nan 8.210 nan 0.000 0.410 216 F N 1.326 121.259 119.950 -0.028 0.000 2.134 216 F HA -0.152 4.382 4.527 0.011 0.000 0.299 216 F C 2.650 178.418 175.800 -0.053 0.000 1.097 216 F CA 1.222 59.288 58.000 0.110 0.000 1.264 216 F CB -1.275 37.862 39.000 0.229 0.000 1.001 216 F HN 0.005 nan 8.300 nan 0.000 0.479 217 R N -0.768 119.563 120.500 -0.282 0.000 2.193 217 R HA -0.105 4.242 4.340 0.011 0.000 0.229 217 R C 1.894 178.106 176.300 -0.147 0.000 1.110 217 R CA 1.691 57.481 56.100 -0.517 0.000 0.988 217 R CB -0.473 29.362 30.300 -0.776 0.000 0.871 217 R HN 0.255 nan 8.270 nan 0.000 0.458 218 T N -0.013 114.535 114.554 -0.010 0.000 3.004 218 T HA 0.062 4.418 4.350 0.011 0.000 0.243 218 T C 1.191 175.899 174.700 0.013 0.000 1.020 218 T CA 0.344 62.454 62.100 0.017 0.000 1.145 218 T CB 0.170 69.143 68.868 0.174 0.000 0.876 218 T HN -0.029 nan 8.240 nan 0.000 0.449 219 L N 0.839 122.133 121.223 0.118 0.000 2.567 219 L HA 0.433 4.779 4.340 0.011 0.000 0.225 219 L C 1.228 178.280 176.870 0.303 0.000 1.119 219 L CA 0.473 55.394 54.840 0.135 0.000 0.871 219 L CB -1.063 41.033 42.059 0.061 0.000 1.036 219 L HN 0.477 nan 8.230 nan 0.000 0.459 220 G N -0.743 108.239 108.800 0.303 0.000 2.785 220 G HA2 -0.191 3.775 3.960 0.011 0.000 0.686 220 G HA3 -0.191 3.775 3.960 0.011 0.000 0.686 220 G C -0.116 174.924 174.900 0.234 0.000 1.155 220 G CA -0.557 44.709 45.100 0.277 0.000 0.760 220 G HN -0.040 nan 8.290 nan 0.000 0.624 221 T N 4.931 119.540 114.554 0.091 0.000 2.902 221 T HA 0.455 4.811 4.350 0.011 0.000 0.301 221 T C -1.168 173.324 174.700 -0.347 0.000 1.012 221 T CA 0.407 62.313 62.100 -0.324 0.000 1.151 221 T CB 1.023 69.761 68.868 -0.217 0.000 0.946 221 T HN 0.648 nan 8.240 nan 0.000 0.542 222 P HA 0.389 nan 4.420 nan 0.000 0.276 222 P C -0.993 176.184 177.300 -0.206 0.000 1.244 222 P CA -0.474 62.356 63.100 -0.450 0.000 0.801 222 P CB 0.889 32.175 31.700 -0.689 0.000 1.006 223 D N -1.180 119.162 120.400 -0.097 0.000 2.798 223 D HA 0.160 4.807 4.640 0.011 0.000 0.308 223 D C 0.706 176.969 176.300 -0.062 0.000 1.187 223 D CA -0.551 53.397 54.000 -0.087 0.000 1.033 223 D CB 0.066 40.839 40.800 -0.045 0.000 1.445 223 D HN 0.127 nan 8.370 nan 0.000 0.550 224 E N -0.521 119.631 120.200 -0.079 0.000 2.338 224 E HA -0.019 4.338 4.350 0.011 0.000 0.197 224 E C 1.910 178.518 176.600 0.012 0.000 1.007 224 E CA 0.499 56.867 56.400 -0.054 0.000 0.849 224 E CB 0.031 29.684 29.700 -0.078 0.000 0.774 224 E HN 0.336 nan 8.360 nan 0.000 0.506 225 V N 1.128 121.055 119.914 0.021 0.000 2.283 225 V HA -0.181 3.945 4.120 0.011 0.000 0.243 225 V C 2.602 178.741 176.094 0.074 0.000 1.039 225 V CA 1.705 64.029 62.300 0.040 0.000 1.016 225 V CB -0.606 31.237 31.823 0.034 0.000 0.650 225 V HN 0.216 nan 8.190 nan 0.000 0.449 226 V N -4.547 115.429 119.914 0.103 0.000 2.951 226 V HA 0.031 4.158 4.120 0.011 0.000 0.255 226 V C 0.811 177.044 176.094 0.232 0.000 1.088 226 V CA 0.602 62.993 62.300 0.151 0.000 1.109 226 V CB -0.111 31.830 31.823 0.196 0.000 0.724 226 V HN 0.589 nan 8.190 nan 0.000 0.471 227 W N 2.404 123.699 121.300 -0.007 0.000 2.451 227 W HA 0.606 5.273 4.660 0.012 0.000 0.285 227 W C -3.358 173.137 176.519 -0.041 0.000 1.024 227 W CA -3.393 53.949 57.345 -0.005 0.000 1.421 227 W CB 0.930 30.374 29.460 -0.026 0.000 1.319 227 W HN 0.111 nan 8.180 nan 0.000 0.366 228 P HA 0.250 nan 4.420 nan 0.000 0.264 228 P C 0.860 178.185 177.300 0.042 0.000 1.193 228 P CA 2.140 65.301 63.100 0.102 0.000 0.763 228 P CB 0.858 32.619 31.700 0.102 0.000 0.810 229 G N 1.874 110.608 108.800 -0.110 0.000 2.195 229 G HA2 -0.310 3.656 3.960 0.011 0.000 0.246 229 G HA3 -0.310 3.656 3.960 0.011 0.000 0.246 229 G C 1.018 175.673 174.900 -0.408 0.000 0.984 229 G CA 0.151 45.143 45.100 -0.180 0.000 0.633 229 G HN 0.504 nan 8.290 nan 0.000 0.525 230 V N 1.928 121.446 119.914 -0.660 0.000 2.392 230 V HA -0.118 4.009 4.120 0.011 0.000 0.249 230 V C 2.983 178.554 176.094 -0.872 0.000 1.059 230 V CA 3.877 65.571 62.300 -1.009 0.000 1.051 230 V CB -0.508 30.648 31.823 -1.111 0.000 0.658 230 V HN 1.133 nan 8.190 nan 0.000 0.455 231 T N -2.111 111.926 114.554 -0.862 0.000 3.163 231 T HA -0.034 4.322 4.350 0.011 0.000 0.260 231 T C 1.299 175.705 174.700 -0.489 0.000 1.156 231 T CA 1.023 62.457 62.100 -1.111 0.000 1.072 231 T CB -0.347 68.078 68.868 -0.739 0.000 0.937 231 T HN 0.714 nan 8.240 nan 0.000 0.528 232 S N 0.104 115.602 115.700 -0.337 0.000 2.602 232 S HA 0.435 4.912 4.470 0.011 0.000 0.240 232 S C 0.496 175.030 174.600 -0.110 0.000 0.992 232 S CA -0.884 57.219 58.200 -0.161 0.000 0.971 232 S CB -0.342 62.786 63.200 -0.121 0.000 0.855 232 S HN 0.250 nan 8.310 nan 0.000 0.481 233 M N 2.172 121.690 119.600 -0.137 0.000 2.242 233 M HA 0.278 4.765 4.480 0.011 0.000 0.344 233 M C -1.620 174.694 176.300 0.024 0.000 1.140 233 M CA -1.839 53.426 55.300 -0.059 0.000 1.160 233 M CB 0.145 32.692 32.600 -0.089 0.000 1.491 233 M HN -0.037 nan 8.290 nan 0.000 0.459 234 P HA -0.186 nan 4.420 nan 0.000 0.216 234 P C 0.239 177.569 177.300 0.050 0.000 1.154 234 P CA 1.543 64.665 63.100 0.037 0.000 0.865 234 P CB 0.226 31.946 31.700 0.034 0.000 0.789 235 D N -3.640 116.809 120.400 0.082 0.000 2.363 235 D HA 0.031 4.678 4.640 0.011 0.000 0.214 235 D C 0.243 176.617 176.300 0.122 0.000 1.093 235 D CA -0.247 53.809 54.000 0.093 0.000 0.837 235 D CB -0.473 40.393 40.800 0.109 0.000 0.948 235 D HN 0.215 nan 8.370 nan 0.000 0.507 236 Y N 2.264 122.561 120.300 -0.006 0.000 2.497 236 Y HA 0.122 4.678 4.550 0.011 0.000 0.334 236 Y C -0.016 175.644 175.900 -0.399 0.000 1.199 236 Y CA 0.088 58.124 58.100 -0.106 0.000 1.425 236 Y CB 0.482 38.873 38.460 -0.116 0.000 1.291 236 Y HN -0.382 nan 8.280 nan 0.000 0.562 237 K N 7.620 126.926 120.400 -1.824 0.000 2.397 237 K HA 0.278 4.605 4.320 0.011 0.000 0.253 237 K C -2.290 173.414 176.600 -1.494 0.000 0.932 237 K CA -2.153 53.350 56.287 -1.305 0.000 0.795 237 K CB 1.615 33.549 32.500 -0.944 0.000 1.159 237 K HN 0.362 nan 8.250 nan 0.000 0.424 238 P HA -0.154 nan 4.420 nan 0.000 0.219 238 P C 0.871 177.992 177.300 -0.299 0.000 1.146 238 P CA 1.226 64.130 63.100 -0.326 0.000 0.808 238 P CB 0.306 31.932 31.700 -0.124 0.000 0.779 239 S N -2.534 112.973 115.700 -0.322 0.000 2.607 239 S HA -0.004 4.472 4.470 0.011 0.000 0.224 239 S C 0.573 175.143 174.600 -0.050 0.000 0.969 239 S CA -0.134 57.970 58.200 -0.161 0.000 0.927 239 S CB -1.154 61.984 63.200 -0.103 0.000 0.772 239 S HN -0.138 nan 8.310 nan 0.000 0.533 240 F N 3.382 123.232 119.950 -0.167 0.000 2.602 240 F HA 0.375 4.908 4.527 0.011 0.000 0.367 240 F C -1.816 173.795 175.800 -0.316 0.000 1.126 240 F CA -2.630 55.293 58.000 -0.128 0.000 1.321 240 F CB -0.761 38.220 39.000 -0.031 0.000 1.094 240 F HN 0.044 nan 8.300 nan 0.000 0.594 241 P HA 0.132 nan 4.420 nan 0.000 0.272 241 P C -1.123 175.719 177.300 -0.764 0.000 1.230 241 P CA -0.315 62.308 63.100 -0.796 0.000 0.788 241 P CB 0.536 31.347 31.700 -1.481 0.000 0.949 242 K N 1.607 121.622 120.400 -0.640 0.000 2.334 242 K HA 0.302 4.629 4.320 0.011 0.000 0.265 242 K C -0.807 175.589 176.600 -0.339 0.000 1.039 242 K CA -0.330 55.740 56.287 -0.361 0.000 0.920 242 K CB 0.958 33.342 32.500 -0.193 0.000 1.160 242 K HN 0.467 nan 8.250 nan 0.000 0.451 243 W N 1.301 122.573 121.300 -0.047 0.000 2.570 243 W HA 0.499 5.166 4.660 0.012 0.000 0.337 243 W C 0.185 176.705 176.519 0.001 0.000 1.067 243 W CA -1.098 56.237 57.345 -0.016 0.000 1.229 243 W CB 1.571 31.035 29.460 0.007 0.000 1.355 243 W HN 0.489 nan 8.180 nan 0.000 0.555 244 A N 2.623 125.590 122.820 0.245 0.000 2.322 244 A HA 0.493 4.820 4.320 0.011 0.000 0.269 244 A C 0.126 177.796 177.584 0.144 0.000 1.094 244 A CA -0.596 51.530 52.037 0.149 0.000 0.807 244 A CB 0.514 19.576 19.000 0.103 0.000 1.047 244 A HN 0.678 nan 8.150 nan 0.000 0.487 245 R N 0.965 121.533 120.500 0.113 0.000 2.438 245 R HA 0.209 4.556 4.340 0.011 0.000 0.287 245 R C -0.500 175.811 176.300 0.018 0.000 1.077 245 R CA -0.309 55.839 56.100 0.080 0.000 1.034 245 R CB 0.388 30.747 30.300 0.098 0.000 0.993 245 R HN 0.765 nan 8.270 nan 0.000 0.459 246 Q N 1.877 121.647 119.800 -0.049 0.000 2.212 246 Q HA 0.120 4.466 4.340 0.011 0.000 0.238 246 Q C -0.919 174.996 176.000 -0.142 0.000 0.955 246 Q CA -0.392 55.358 55.803 -0.088 0.000 0.906 246 Q CB 1.270 29.935 28.738 -0.121 0.000 1.215 246 Q HN 0.634 nan 8.270 nan 0.000 0.478 247 D N -0.615 119.727 120.400 -0.096 0.000 2.302 247 D HA 0.113 4.760 4.640 0.011 0.000 0.248 247 D C 0.221 176.455 176.300 -0.110 0.000 1.094 247 D CA -0.100 53.865 54.000 -0.059 0.000 0.897 247 D CB 0.471 41.270 40.800 -0.001 0.000 1.200 247 D HN 0.340 nan 8.370 nan 0.000 0.429 248 F N 1.144 121.062 119.950 -0.053 0.000 2.269 248 F HA -0.142 4.391 4.527 0.011 0.000 0.301 248 F C 2.634 178.373 175.800 -0.102 0.000 1.082 248 F CA 1.008 58.952 58.000 -0.094 0.000 1.360 248 F CB -0.065 38.865 39.000 -0.116 0.000 1.041 248 F HN 0.438 nan 8.300 nan 0.000 0.512 249 S N -0.219 115.535 115.700 0.091 0.000 2.419 249 S HA -0.245 4.232 4.470 0.011 0.000 0.233 249 S C 1.950 176.543 174.600 -0.012 0.000 1.016 249 S CA 1.206 59.422 58.200 0.027 0.000 0.974 249 S CB -0.466 62.744 63.200 0.017 0.000 0.786 249 S HN 0.490 nan 8.310 nan 0.000 0.492 250 K N 0.823 121.204 120.400 -0.032 0.000 2.186 250 K HA 0.103 4.430 4.320 0.011 0.000 0.202 250 K C 1.761 178.308 176.600 -0.088 0.000 1.052 250 K CA 0.904 57.156 56.287 -0.060 0.000 0.965 250 K CB -0.046 32.414 32.500 -0.067 0.000 0.746 250 K HN 0.329 nan 8.250 nan 0.000 0.457 251 V N 1.079 120.927 119.914 -0.109 0.000 2.407 251 V HA -0.105 4.022 4.120 0.011 0.000 0.245 251 V C 1.455 177.476 176.094 -0.122 0.000 1.041 251 V CA 1.348 63.559 62.300 -0.148 0.000 1.040 251 V CB 0.674 32.353 31.823 -0.239 0.000 0.671 251 V HN 0.345 nan 8.190 nan 0.000 0.455 252 V N -1.755 118.114 119.914 -0.075 0.000 2.727 252 V HA 0.446 4.573 4.120 0.011 0.000 0.336 252 V C -2.444 173.587 176.094 -0.106 0.000 1.228 252 V CA -1.852 60.375 62.300 -0.122 0.000 1.270 252 V CB 0.040 31.750 31.823 -0.189 0.000 1.486 252 V HN 0.301 nan 8.190 nan 0.000 0.638 253 P HA 0.315 nan 4.420 nan 0.000 0.271 253 P C -2.297 174.964 177.300 -0.066 0.000 1.218 253 P CA -0.956 62.107 63.100 -0.061 0.000 0.780 253 P CB 1.085 32.755 31.700 -0.050 0.000 0.901 254 P HA 0.191 nan 4.420 nan 0.000 0.257 254 P C -0.031 177.253 177.300 -0.026 0.000 1.737 254 P CA -0.562 62.518 63.100 -0.033 0.000 1.130 254 P CB 0.066 31.754 31.700 -0.020 0.000 1.572 255 L N 2.559 123.747 121.223 -0.058 0.000 2.559 255 L HA 0.050 4.396 4.340 0.011 0.000 0.274 255 L C 0.522 177.375 176.870 -0.028 0.000 1.205 255 L CA 0.243 55.048 54.840 -0.059 0.000 0.907 255 L CB -0.323 41.618 42.059 -0.198 0.000 1.153 255 L HN 0.086 nan 8.230 nan 0.000 0.490 256 D N 2.525 122.949 120.400 0.041 0.000 2.352 256 D HA -0.045 4.602 4.640 0.011 0.000 0.238 256 D C 0.794 177.100 176.300 0.011 0.000 1.286 256 D CA -0.082 53.947 54.000 0.049 0.000 0.923 256 D CB 0.394 41.255 40.800 0.102 0.000 1.146 256 D HN 0.604 nan 8.370 nan 0.000 0.471 257 E N -0.337 119.874 120.200 0.019 0.000 2.153 257 E HA -0.207 4.150 4.350 0.011 0.000 0.194 257 E C 1.040 177.644 176.600 0.007 0.000 0.988 257 E CA 1.001 57.400 56.400 -0.002 0.000 0.811 257 E CB -0.106 29.601 29.700 0.012 0.000 0.746 257 E HN 0.476 nan 8.360 nan 0.000 0.466 258 D N -0.539 119.912 120.400 0.083 0.000 2.117 258 D HA -0.100 4.547 4.640 0.011 0.000 0.198 258 D C 1.806 178.097 176.300 -0.015 0.000 0.982 258 D CA 1.358 55.465 54.000 0.178 0.000 0.828 258 D CB -0.534 40.458 40.800 0.320 0.000 0.967 258 D HN 0.337 nan 8.370 nan 0.000 0.464 259 G N 0.566 109.237 108.800 -0.215 0.000 2.402 259 G HA2 -0.246 3.720 3.960 0.011 0.000 0.216 259 G HA3 -0.246 3.720 3.960 0.011 0.000 0.216 259 G C 1.742 176.308 174.900 -0.557 0.000 1.162 259 G CA 0.225 44.798 45.100 -0.878 0.000 0.777 259 G HN 0.208 nan 8.290 nan 0.000 0.539 260 R N 0.628 120.908 120.500 -0.367 0.000 2.092 260 R HA -0.057 4.290 4.340 0.011 0.000 0.231 260 R C 3.089 179.120 176.300 -0.448 0.000 1.119 260 R CA 1.508 57.361 56.100 -0.411 0.000 0.970 260 R CB -0.301 29.851 30.300 -0.247 0.000 0.864 260 R HN 0.538 nan 8.270 nan 0.000 0.440 261 S N 1.155 116.697 115.700 -0.264 0.000 2.368 261 S HA -0.130 4.346 4.470 0.011 0.000 0.224 261 S C 2.043 176.501 174.600 -0.236 0.000 1.029 261 S CA 0.878 58.974 58.200 -0.173 0.000 0.988 261 S CB -0.318 62.894 63.200 0.021 0.000 0.838 261 S HN 0.243 nan 8.310 nan 0.000 0.462 262 L N 1.181 122.157 121.223 -0.412 0.000 2.017 262 L HA 0.108 4.455 4.340 0.011 0.000 0.208 262 L C 2.326 178.960 176.870 -0.393 0.000 1.073 262 L CA 1.767 56.237 54.840 -0.618 0.000 0.745 262 L CB -1.023 40.386 42.059 -1.083 0.000 0.894 262 L HN 0.418 nan 8.230 nan 0.000 0.432 263 L N -0.241 120.746 121.223 -0.393 0.000 2.042 263 L HA -0.205 4.142 4.340 0.011 0.000 0.210 263 L C 2.764 179.288 176.870 -0.577 0.000 1.076 263 L CA 2.259 56.859 54.840 -0.401 0.000 0.749 263 L CB -1.016 40.693 42.059 -0.583 0.000 0.893 263 L HN 0.649 nan 8.230 nan 0.000 0.432 264 S N -1.510 113.710 115.700 -0.799 0.000 2.399 264 S HA -0.253 4.224 4.470 0.011 0.000 0.231 264 S C 1.856 176.071 174.600 -0.642 0.000 1.022 264 S CA 1.273 59.002 58.200 -0.784 0.000 0.983 264 S CB -0.678 62.116 63.200 -0.676 0.000 0.803 264 S HN 0.710 nan 8.310 nan 0.000 0.480 265 Q N 0.129 119.623 119.800 -0.510 0.000 2.297 265 Q HA 0.185 4.531 4.340 0.011 0.000 0.204 265 Q C 2.096 177.934 176.000 -0.270 0.000 0.962 265 Q CA 1.120 56.646 55.803 -0.462 0.000 0.879 265 Q CB -0.291 28.363 28.738 -0.140 0.000 0.947 265 Q HN 0.638 nan 8.270 nan 0.000 0.462 266 M N -0.504 118.960 119.600 -0.227 0.000 2.447 266 M HA -0.043 4.443 4.480 0.011 0.000 0.264 266 M C 0.556 176.777 176.300 -0.133 0.000 1.095 266 M CA 0.620 55.853 55.300 -0.111 0.000 1.125 266 M CB 0.456 32.995 32.600 -0.101 0.000 1.389 266 M HN 0.093 nan 8.290 nan 0.000 0.459 267 L N -0.853 120.217 121.223 -0.256 0.000 2.818 267 L HA 0.222 4.568 4.340 0.011 0.000 0.243 267 L C 0.044 176.904 176.870 -0.017 0.000 1.185 267 L CA 0.133 54.792 54.840 -0.302 0.000 0.988 267 L CB -1.374 40.467 42.059 -0.363 0.000 1.292 267 L HN 0.151 nan 8.230 nan 0.000 0.519 268 H N -1.994 117.116 119.070 0.067 0.000 2.928 268 H HA -0.070 4.493 4.556 0.011 0.000 0.338 268 H C 0.609 175.981 175.328 0.072 0.000 1.047 268 H CA 0.144 56.231 56.048 0.065 0.000 1.435 268 H CB 0.979 30.769 29.762 0.046 0.000 1.428 268 H HN 0.048 nan 8.280 nan 0.000 0.590 269 Y N 0.695 121.087 120.300 0.154 0.000 2.145 269 Y HA -0.187 4.370 4.550 0.012 0.000 0.286 269 Y C 1.356 176.687 175.900 -0.947 0.000 1.145 269 Y CA 1.349 59.302 58.100 -0.245 0.000 1.148 269 Y CB -0.043 38.366 38.460 -0.085 0.000 0.981 269 Y HN 0.644 nan 8.280 nan 0.000 0.507 270 D N 0.465 120.523 120.400 -0.569 0.000 2.358 270 D HA 0.033 4.680 4.640 0.011 0.000 0.258 270 D C -2.001 174.115 176.300 -0.307 0.000 1.223 270 D CA -2.037 51.510 54.000 -0.756 0.000 0.886 270 D CB 1.333 41.962 40.800 -0.286 0.000 1.120 270 D HN 0.030 nan 8.370 nan 0.000 0.482 271 P HA -0.103 nan 4.420 nan 0.000 0.219 271 P C 0.404 177.726 177.300 0.037 0.000 1.146 271 P CA 1.117 64.207 63.100 -0.017 0.000 0.808 271 P CB 0.214 31.955 31.700 0.068 0.000 0.779 272 N N -1.027 117.693 118.700 0.033 0.000 2.457 272 N HA -0.034 4.712 4.740 0.011 0.000 0.180 272 N C 1.380 176.916 175.510 0.043 0.000 1.050 272 N CA 0.691 53.771 53.050 0.050 0.000 0.906 272 N CB -0.183 38.340 38.487 0.060 0.000 0.968 272 N HN 0.182 nan 8.380 nan 0.000 0.445 273 K N 0.087 120.503 120.400 0.027 0.000 2.352 273 K HA 0.130 4.457 4.320 0.011 0.000 0.194 273 K C 0.360 177.055 176.600 0.158 0.000 1.038 273 K CA -0.202 56.106 56.287 0.036 0.000 1.023 273 K CB 0.482 32.923 32.500 -0.098 0.000 0.840 273 K HN 0.053 nan 8.250 nan 0.000 0.519 274 R N 2.062 122.659 120.500 0.161 0.000 2.585 274 R HA 0.056 4.402 4.340 0.011 0.000 0.275 274 R C -0.031 176.357 176.300 0.146 0.000 1.018 274 R CA -0.006 56.206 56.100 0.187 0.000 1.072 274 R CB 0.233 30.630 30.300 0.161 0.000 0.953 274 R HN 0.101 nan 8.270 nan 0.000 0.419 275 I N 3.312 123.959 120.570 0.128 0.000 2.752 275 I HA -0.085 4.091 4.170 0.011 0.000 0.287 275 I C 0.320 176.502 176.117 0.108 0.000 1.188 275 I CA 0.504 61.871 61.300 0.111 0.000 1.427 275 I CB 0.727 38.782 38.000 0.091 0.000 1.365 275 I HN 0.783 nan 8.210 nan 0.000 0.585 276 S N 5.780 121.544 115.700 0.106 0.000 2.632 276 S HA 0.413 4.890 4.470 0.011 0.000 0.267 276 S C 1.059 175.726 174.600 0.112 0.000 1.276 276 S CA -0.231 58.038 58.200 0.115 0.000 0.998 276 S CB 1.654 64.914 63.200 0.099 0.000 0.953 276 S HN 0.808 nan 8.310 nan 0.000 0.547 277 A N 1.328 124.226 122.820 0.129 0.000 1.933 277 A HA -0.091 4.235 4.320 0.011 0.000 0.218 277 A C 2.160 179.756 177.584 0.020 0.000 1.175 277 A CA 1.844 53.914 52.037 0.055 0.000 0.628 277 A CB -0.916 18.087 19.000 0.006 0.000 0.814 277 A HN 0.940 nan 8.150 nan 0.000 0.444 278 K N -0.320 120.106 120.400 0.043 0.000 2.002 278 K HA -0.055 4.272 4.320 0.011 0.000 0.209 278 K C 2.138 178.772 176.600 0.056 0.000 1.048 278 K CA 1.355 57.660 56.287 0.030 0.000 0.930 278 K CB -0.357 32.168 32.500 0.042 0.000 0.714 278 K HN 0.355 nan 8.250 nan 0.000 0.438 279 A N 0.669 123.539 122.820 0.082 0.000 1.933 279 A HA -0.060 4.266 4.320 0.011 0.000 0.218 279 A C 2.271 179.950 177.584 0.159 0.000 1.175 279 A CA 1.745 53.847 52.037 0.109 0.000 0.628 279 A CB -0.808 18.257 19.000 0.107 0.000 0.814 279 A HN 0.459 nan 8.150 nan 0.000 0.444 280 A N -0.281 122.632 122.820 0.155 0.000 2.019 280 A HA -0.003 4.324 4.320 0.011 0.000 0.219 280 A C 2.028 179.818 177.584 0.344 0.000 1.164 280 A CA 1.304 53.482 52.037 0.234 0.000 0.644 280 A CB -0.554 18.545 19.000 0.165 0.000 0.805 280 A HN 0.490 nan 8.150 nan 0.000 0.449 281 L N -1.312 120.004 121.223 0.156 0.000 2.275 281 L HA -0.116 4.231 4.340 0.011 0.000 0.215 281 L C 2.534 179.593 176.870 0.313 0.000 1.119 281 L CA 0.894 55.784 54.840 0.082 0.000 0.790 281 L CB -0.253 41.729 42.059 -0.127 0.000 0.919 281 L HN 0.424 nan 8.230 nan 0.000 0.443 282 A N -2.419 120.569 122.820 0.280 0.000 2.345 282 A HA 0.004 4.331 4.320 0.011 0.000 0.225 282 A C 0.765 178.520 177.584 0.286 0.000 1.243 282 A CA -0.263 51.928 52.037 0.255 0.000 0.875 282 A CB -0.528 18.564 19.000 0.154 0.000 0.929 282 A HN 0.272 nan 8.150 nan 0.000 0.502 283 H N 0.859 120.107 119.070 0.295 0.000 2.815 283 H HA 0.089 4.651 4.556 0.011 0.000 0.350 283 H C -1.760 173.670 175.328 0.170 0.000 1.080 283 H CA -1.024 55.147 56.048 0.205 0.000 1.433 283 H CB 1.155 31.025 29.762 0.179 0.000 1.432 283 H HN 0.007 nan 8.280 nan 0.000 0.592 284 P HA -0.182 nan 4.420 nan 0.000 0.220 284 P C 1.345 178.731 177.300 0.144 0.000 1.144 284 P CA 0.878 63.982 63.100 0.005 0.000 0.800 284 P CB -0.180 31.448 31.700 -0.120 0.000 0.772 285 F N -0.724 119.312 119.950 0.143 0.000 2.202 285 F HA -0.156 4.378 4.527 0.012 0.000 0.301 285 F C 1.437 177.046 175.800 -0.318 0.000 1.082 285 F CA 1.404 59.301 58.000 -0.172 0.000 1.313 285 F CB -0.565 38.136 39.000 -0.499 0.000 1.024 285 F HN -0.161 nan 8.300 nan 0.000 0.495 286 F N -0.442 119.569 119.950 0.101 0.000 2.765 286 F HA 0.091 4.623 4.527 0.010 0.000 0.302 286 F C 2.115 177.811 175.800 -0.174 0.000 1.111 286 F CA -0.082 57.856 58.000 -0.104 0.000 1.359 286 F CB -0.864 38.183 39.000 0.080 0.000 1.097 286 F HN -0.085 nan 8.300 nan 0.000 0.577 287 Q N 0.917 120.729 119.800 0.019 0.000 2.152 287 Q HA -0.192 4.154 4.340 0.011 0.000 0.206 287 Q C 1.040 176.991 176.000 -0.081 0.000 0.985 287 Q CA 1.792 57.584 55.803 -0.019 0.000 0.863 287 Q CB -0.422 28.305 28.738 -0.018 0.000 0.904 287 Q HN 0.511 nan 8.270 nan 0.000 0.422 288 D N -0.919 119.404 120.400 -0.128 0.000 2.491 288 D HA 0.072 4.719 4.640 0.011 0.000 0.228 288 D C 0.344 176.536 176.300 -0.179 0.000 1.183 288 D CA -0.279 53.638 54.000 -0.140 0.000 0.827 288 D CB -0.622 40.099 40.800 -0.131 0.000 0.989 288 D HN -0.103 nan 8.370 nan 0.000 0.494 289 V N -0.326 119.451 119.914 -0.228 0.000 2.999 289 V HA 0.504 4.631 4.120 0.011 0.000 0.307 289 V C 0.890 176.842 176.094 -0.238 0.000 1.084 289 V CA -0.114 62.017 62.300 -0.282 0.000 1.155 289 V CB 0.455 31.942 31.823 -0.560 0.000 0.975 289 V HN 0.478 nan 8.190 nan 0.000 0.490 290 T N 0.093 114.534 114.554 -0.190 0.000 2.754 290 T HA 0.595 4.951 4.350 0.011 0.000 0.296 290 T C -0.775 173.857 174.700 -0.114 0.000 1.205 290 T CA -0.968 61.050 62.100 -0.136 0.000 1.009 290 T CB 2.067 70.872 68.868 -0.105 0.000 1.368 290 T HN 0.777 nan 8.240 nan 0.000 0.509 291 K N 1.776 122.126 120.400 -0.083 0.000 2.624 291 K HA 0.493 4.820 4.320 0.011 0.000 0.200 291 K C -2.711 173.846 176.600 -0.072 0.000 1.036 291 K CA -1.549 54.700 56.287 -0.063 0.000 1.029 291 K CB 0.295 32.775 32.500 -0.032 0.000 1.317 291 K HN 0.403 nan 8.250 nan 0.000 0.555 292 P HA 0.006 nan 4.420 nan 0.000 0.274 292 P C -0.898 176.327 177.300 -0.125 0.000 1.237 292 P CA -0.783 62.254 63.100 -0.105 0.000 0.793 292 P CB 1.022 32.651 31.700 -0.118 0.000 0.977 293 V N 1.242 121.081 119.914 -0.125 0.000 2.439 293 V HA 0.562 4.689 4.120 0.011 0.000 0.282 293 V C -2.273 173.668 176.094 -0.256 0.000 1.039 293 V CA -2.024 60.191 62.300 -0.142 0.000 0.913 293 V CB 0.844 32.609 31.823 -0.096 0.000 0.983 293 V HN 0.497 nan 8.190 nan 0.000 0.460 294 P HA 0.340 nan 4.420 nan 0.000 0.274 294 P C -1.225 175.814 177.300 -0.434 0.000 1.256 294 P CA -0.112 62.647 63.100 -0.567 0.000 0.795 294 P CB 0.383 31.834 31.700 -0.414 0.000 1.038 295 H N 0.578 119.727 119.070 0.132 0.000 2.638 295 H HA 0.498 5.056 4.556 0.005 0.000 0.242 295 H C -0.003 175.442 175.328 0.195 0.000 1.610 295 H CA -1.054 55.078 56.048 0.139 0.000 1.275 295 H CB -1.127 28.725 29.762 0.151 0.000 1.583 295 H HN 0.136 nan 8.280 nan 0.000 0.556 296 L N -1.164 120.167 121.223 0.179 0.000 2.334 296 L HA 0.790 5.137 4.340 0.011 0.000 0.273 296 L C 0.043 176.999 176.870 0.143 0.000 1.013 296 L CA -1.369 53.580 54.840 0.181 0.000 0.816 296 L CB 1.674 43.751 42.059 0.030 0.000 1.278 296 L HN 0.141 nan 8.230 nan 0.000 0.431 297 R N 2.449 123.045 120.500 0.160 0.000 2.288 297 R HA 0.723 5.070 4.340 0.011 0.000 0.326 297 R C -1.162 175.209 176.300 0.118 0.000 0.959 297 R CA -0.508 55.665 56.100 0.123 0.000 0.834 297 R CB 0.156 30.523 30.300 0.111 0.000 1.157 297 R HN 0.888 nan 8.270 nan 0.000 0.470 298 L N 0.000 121.295 121.223 0.121 0.000 2.949 298 L HA 0.000 4.347 4.340 0.011 0.000 0.249 298 L CA 0.000 54.921 54.840 0.135 0.000 0.813 298 L CB 0.000 42.209 42.059 0.250 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502