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 2oq2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTYHLNNDI IVTQEQLDHW NEQLIKLETP QEIIAWSIVT FPHLFQTTAF DATA SEQUENCE GLTGLVTIDM LSKLSEKYYM PELLFIDTLH HFPQTLTLKN EIEKKYYQPK DATA SEQUENCE NQTIHVYKPD GCESEADFAS KYGDFLWEKD DDKYDYLAKV EPAHRAYKEL DATA SEQUENCE HISAVFTGRR KSQGSARSQL SIIEIDELNG ILKINPLINW TFEQVKQYID DATA SEQUENCE ANNVPYNELL DLGYRSIGDY HSTQPVKEGE DERAGRWXXX XXXXCGIHEA DATA SEQUENCE SRFAQFLKQ 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 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 2 K N 2.402 122.749 120.400 -0.089 0.000 2.379 2 K HA 0.489 4.809 4.320 0.001 0.000 0.284 2 K C -0.897 175.567 176.600 -0.227 0.000 1.044 2 K CA 0.732 56.906 56.287 -0.188 0.000 0.974 2 K CB 0.484 32.843 32.500 -0.235 0.000 0.962 2 K HN 0.734 nan 8.250 nan 0.000 0.474 3 T N 1.800 116.206 114.554 -0.246 0.000 2.863 3 T HA 0.483 4.833 4.350 0.001 0.000 0.285 3 T C -0.858 173.717 174.700 -0.210 0.000 1.009 3 T CA -0.753 61.252 62.100 -0.158 0.000 0.989 3 T CB 0.484 69.314 68.868 -0.063 0.000 1.004 3 T HN 0.341 nan 8.240 nan 0.000 0.455 4 Y N 0.701 121.027 120.300 0.044 0.000 2.341 4 Y HA 0.475 5.025 4.550 0.000 0.000 0.337 4 Y C 0.262 176.199 175.900 0.061 0.000 1.014 4 Y CA -0.977 57.184 58.100 0.101 0.000 1.111 4 Y CB 1.229 39.730 38.460 0.068 0.000 1.194 4 Y HN 0.741 nan 8.280 nan 0.000 0.462 5 H N 3.059 122.221 119.070 0.152 0.000 2.640 5 H HA 0.384 4.941 4.556 0.001 0.000 0.297 5 H C -0.769 174.610 175.328 0.085 0.000 1.073 5 H CA -0.418 55.689 56.048 0.097 0.000 1.305 5 H CB 0.426 30.223 29.762 0.058 0.000 1.404 5 H HN 0.396 nan 8.280 nan 0.000 0.459 6 L N 2.188 123.490 121.223 0.131 0.000 2.416 6 L HA 0.258 4.599 4.340 0.001 0.000 0.263 6 L C 0.623 177.519 176.870 0.043 0.000 1.065 6 L CA -0.787 54.092 54.840 0.065 0.000 0.798 6 L CB 0.570 42.647 42.059 0.029 0.000 1.267 6 L HN 0.634 nan 8.230 nan 0.000 0.467 7 N N 1.741 120.436 118.700 -0.008 0.000 2.416 7 N HA 0.027 4.767 4.740 0.001 0.000 0.246 7 N C 0.085 175.572 175.510 -0.039 0.000 1.260 7 N CA 0.228 53.262 53.050 -0.027 0.000 0.897 7 N CB -0.023 38.420 38.487 -0.074 0.000 1.110 7 N HN 0.493 nan 8.380 nan 0.000 0.439 8 N N 0.873 119.545 118.700 -0.048 0.000 2.818 8 N HA -0.173 4.567 4.740 0.001 0.000 0.250 8 N C -1.013 174.497 175.510 -0.000 0.000 1.108 8 N CA 0.718 53.724 53.050 -0.073 0.000 0.745 8 N CB -0.908 37.452 38.487 -0.212 0.000 1.104 8 N HN 0.665 nan 8.380 nan 0.000 0.557 9 D N -1.593 118.821 120.400 0.024 0.000 3.059 9 D HA -0.210 4.430 4.640 0.001 0.000 0.220 9 D C 0.333 176.651 176.300 0.031 0.000 1.169 9 D CA 1.022 55.045 54.000 0.039 0.000 0.902 9 D CB -1.377 39.444 40.800 0.035 0.000 1.116 9 D HN 0.586 nan 8.370 nan 0.000 0.417 10 I N 0.806 121.400 120.570 0.040 0.000 2.529 10 I HA 0.187 4.358 4.170 0.001 0.000 0.284 10 I C 0.917 177.050 176.117 0.027 0.000 1.082 10 I CA 0.083 61.417 61.300 0.057 0.000 1.406 10 I CB 0.748 38.806 38.000 0.096 0.000 1.405 10 I HN -0.115 nan 8.210 nan 0.000 0.548 11 I N 6.351 126.934 120.570 0.022 0.000 2.466 11 I HA 0.366 4.536 4.170 0.001 0.000 0.289 11 I C -0.928 175.230 176.117 0.068 0.000 1.026 11 I CA -0.695 60.582 61.300 -0.038 0.000 1.078 11 I CB 2.067 39.967 38.000 -0.166 0.000 1.249 11 I HN 0.139 nan 8.210 nan 0.000 0.429 12 V N 4.210 124.196 119.914 0.121 0.000 2.487 12 V HA 0.433 4.553 4.120 0.001 0.000 0.298 12 V C 0.331 176.523 176.094 0.163 0.000 1.028 12 V CA -0.638 61.758 62.300 0.160 0.000 0.860 12 V CB 1.895 33.856 31.823 0.230 0.000 0.991 12 V HN 0.851 nan 8.190 nan 0.000 0.427 13 T N 1.133 115.712 114.554 0.042 0.000 2.874 13 T HA 0.266 4.617 4.350 0.001 0.000 0.281 13 T C 0.831 175.572 174.700 0.068 0.000 0.994 13 T CA -0.190 61.932 62.100 0.036 0.000 1.015 13 T CB 1.513 70.362 68.868 -0.032 0.000 1.028 13 T HN 0.511 nan 8.240 nan 0.000 0.523 14 Q N 0.355 120.215 119.800 0.100 0.000 2.124 14 Q HA -0.126 4.214 4.340 0.001 0.000 0.202 14 Q C 2.061 178.059 176.000 -0.004 0.000 0.977 14 Q CA 1.962 57.843 55.803 0.128 0.000 0.850 14 Q CB -0.410 28.385 28.738 0.095 0.000 0.901 14 Q HN 0.880 nan 8.270 nan 0.000 0.429 15 E N -0.425 119.746 120.200 -0.048 0.000 2.110 15 E HA -0.225 4.126 4.350 0.001 0.000 0.193 15 E C 2.113 178.606 176.600 -0.179 0.000 0.988 15 E CA 1.185 57.537 56.400 -0.080 0.000 0.804 15 E CB -0.033 29.625 29.700 -0.071 0.000 0.745 15 E HN 0.528 nan 8.360 nan 0.000 0.458 16 Q N 0.300 119.910 119.800 -0.318 0.000 2.046 16 Q HA -0.165 4.175 4.340 0.001 0.000 0.200 16 Q C 2.327 177.700 176.000 -1.045 0.000 0.975 16 Q CA 0.883 56.242 55.803 -0.740 0.000 0.836 16 Q CB -0.120 28.136 28.738 -0.803 0.000 0.896 16 Q HN 0.168 nan 8.270 nan 0.000 0.428 17 L N 1.404 122.280 121.223 -0.580 0.000 2.012 17 L HA -0.215 4.125 4.340 0.001 0.000 0.210 17 L C 1.454 178.280 176.870 -0.073 0.000 1.073 17 L CA 2.003 56.704 54.840 -0.232 0.000 0.748 17 L CB -0.493 41.518 42.059 -0.079 0.000 0.891 17 L HN 0.121 nan 8.230 nan 0.000 0.431 18 D N -1.829 118.530 120.400 -0.069 0.000 2.144 18 D HA -0.221 4.419 4.640 0.001 0.000 0.199 18 D C 2.056 178.351 176.300 -0.009 0.000 0.984 18 D CA 1.553 55.544 54.000 -0.015 0.000 0.834 18 D CB -0.156 40.641 40.800 -0.004 0.000 0.955 18 D HN 0.592 nan 8.370 nan 0.000 0.465 19 H N -0.555 118.432 119.070 -0.138 0.000 2.357 19 H HA -0.128 4.428 4.556 0.000 0.000 0.301 19 H C 1.763 177.107 175.328 0.027 0.000 1.082 19 H CA 1.701 57.695 56.048 -0.090 0.000 1.342 19 H CB -0.050 29.626 29.762 -0.144 0.000 1.389 19 H HN 0.088 nan 8.280 nan 0.000 0.511 20 W N 1.098 122.443 121.300 0.076 0.000 2.333 20 W HA -0.142 4.519 4.660 0.000 0.000 0.316 20 W C 2.141 178.549 176.519 -0.186 0.000 1.215 20 W CA 0.838 58.144 57.345 -0.066 0.000 1.278 20 W CB -1.219 28.299 29.460 0.097 0.000 1.154 20 W HN 0.327 nan 8.180 nan 0.000 0.486 21 N N 0.386 119.167 118.700 0.135 0.000 2.149 21 N HA -0.165 4.575 4.740 0.001 0.000 0.188 21 N C 1.539 177.022 175.510 -0.046 0.000 1.019 21 N CA 1.604 54.671 53.050 0.029 0.000 0.857 21 N CB -0.542 37.970 38.487 0.042 0.000 0.997 21 N HN 0.387 nan 8.380 nan 0.000 0.426 22 E N 0.206 120.356 120.200 -0.083 0.000 2.072 22 E HA -0.096 4.254 4.350 0.001 0.000 0.190 22 E C 1.777 178.276 176.600 -0.168 0.000 0.982 22 E CA 0.729 57.056 56.400 -0.123 0.000 0.803 22 E CB 0.125 29.739 29.700 -0.143 0.000 0.755 22 E HN 0.293 nan 8.360 nan 0.000 0.453 23 Q N 0.150 119.801 119.800 -0.248 0.000 2.163 23 Q HA 0.015 4.355 4.340 0.001 0.000 0.198 23 Q C 2.337 178.206 176.000 -0.218 0.000 0.954 23 Q CA 0.649 56.306 55.803 -0.245 0.000 0.851 23 Q CB -0.041 28.512 28.738 -0.309 0.000 0.928 23 Q HN 0.330 nan 8.270 nan 0.000 0.459 24 L N 0.382 121.452 121.223 -0.255 0.000 2.191 24 L HA -0.102 4.239 4.340 0.001 0.000 0.212 24 L C 2.206 178.985 176.870 -0.151 0.000 1.103 24 L CA 0.588 55.265 54.840 -0.271 0.000 0.769 24 L CB -0.421 41.440 42.059 -0.331 0.000 0.908 24 L HN 0.145 nan 8.230 nan 0.000 0.438 25 I N -0.076 120.428 120.570 -0.109 0.000 2.423 25 I HA -0.296 3.874 4.170 0.001 0.000 0.254 25 I C 2.169 178.252 176.117 -0.055 0.000 1.151 25 I CA 1.372 62.633 61.300 -0.065 0.000 1.421 25 I CB -0.214 37.756 38.000 -0.050 0.000 1.079 25 I HN 0.225 nan 8.210 nan 0.000 0.431 26 K N 0.438 120.794 120.400 -0.073 0.000 2.366 26 K HA 0.103 4.424 4.320 0.001 0.000 0.198 26 K C 0.522 177.097 176.600 -0.042 0.000 1.044 26 K CA 0.312 56.568 56.287 -0.052 0.000 0.973 26 K CB 0.062 32.527 32.500 -0.058 0.000 0.767 26 K HN 0.248 nan 8.250 nan 0.000 0.475 27 L N 1.471 122.660 121.223 -0.058 0.000 2.439 27 L HA 0.028 4.369 4.340 0.001 0.000 0.269 27 L C 1.192 178.056 176.870 -0.010 0.000 1.179 27 L CA 0.111 54.927 54.840 -0.040 0.000 0.828 27 L CB 0.666 42.685 42.059 -0.066 0.000 1.106 27 L HN 0.188 nan 8.230 nan 0.000 0.467 28 E N 0.269 120.476 120.200 0.012 0.000 2.307 28 E HA 0.024 4.374 4.350 0.001 0.000 0.195 28 E C 0.239 176.884 176.600 0.074 0.000 0.975 28 E CA 0.458 56.883 56.400 0.041 0.000 0.878 28 E CB 0.472 30.198 29.700 0.042 0.000 0.845 28 E HN 0.772 nan 8.360 nan 0.000 0.488 29 T N -1.840 112.743 114.554 0.048 0.000 2.907 29 T HA 0.284 4.635 4.350 0.001 0.000 0.292 29 T C -2.513 172.144 174.700 -0.071 0.000 1.043 29 T CA -2.370 59.761 62.100 0.050 0.000 1.003 29 T CB 2.290 71.196 68.868 0.063 0.000 1.084 29 T HN -0.363 nan 8.240 nan 0.000 0.483 30 P HA -0.099 nan 4.420 nan 0.000 0.216 30 P C 1.435 178.574 177.300 -0.270 0.000 1.150 30 P CA 1.091 63.964 63.100 -0.378 0.000 0.837 30 P CB 0.064 31.286 31.700 -0.798 0.000 0.786 31 Q N -0.235 119.440 119.800 -0.208 0.000 2.135 31 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 31 Q C 2.073 178.034 176.000 -0.064 0.000 0.981 31 Q CA 1.556 57.278 55.803 -0.136 0.000 0.856 31 Q CB -0.688 28.014 28.738 -0.060 0.000 0.902 31 Q HN 0.424 nan 8.270 nan 0.000 0.425 32 E N 0.021 120.203 120.200 -0.030 0.000 2.072 32 E HA -0.146 4.204 4.350 0.001 0.000 0.191 32 E C 1.882 178.506 176.600 0.040 0.000 0.985 32 E CA 0.977 57.387 56.400 0.016 0.000 0.801 32 E CB -0.119 29.591 29.700 0.015 0.000 0.750 32 E HN 0.358 nan 8.360 nan 0.000 0.452 33 I N 0.968 121.539 120.570 0.002 0.000 2.286 33 I HA -0.278 3.892 4.170 0.001 0.000 0.248 33 I C 2.275 178.495 176.117 0.173 0.000 1.115 33 I CA 1.056 62.396 61.300 0.067 0.000 1.392 33 I CB -0.219 37.778 38.000 -0.004 0.000 1.065 33 I HN 0.119 nan 8.210 nan 0.000 0.418 34 I N 0.645 121.222 120.570 0.012 0.000 2.202 34 I HA -0.258 3.912 4.170 0.001 0.000 0.242 34 I C 2.848 178.954 176.117 -0.018 0.000 1.091 34 I CA 1.267 62.536 61.300 -0.052 0.000 1.368 34 I CB -0.544 37.242 38.000 -0.358 0.000 1.058 34 I HN 0.171 nan 8.210 nan 0.000 0.410 35 A N 0.442 123.213 122.820 -0.081 0.000 1.883 35 A HA -0.291 4.029 4.320 0.001 0.000 0.217 35 A C 2.127 179.594 177.584 -0.195 0.000 1.186 35 A CA 1.856 53.749 52.037 -0.240 0.000 0.624 35 A CB -1.337 17.620 19.000 -0.071 0.000 0.822 35 A HN 0.682 nan 8.150 nan 0.000 0.444 36 W N 1.416 122.618 121.300 -0.162 0.000 2.335 36 W HA -0.214 4.446 4.660 0.000 0.000 0.311 36 W C 2.383 178.789 176.519 -0.189 0.000 1.213 36 W CA 2.352 59.604 57.345 -0.156 0.000 1.274 36 W CB -0.432 28.961 29.460 -0.112 0.000 1.148 36 W HN 0.294 nan 8.180 nan 0.000 0.498 37 S N 1.004 116.670 115.700 -0.057 0.000 2.359 37 S HA -0.261 4.210 4.470 0.001 0.000 0.224 37 S C 1.833 176.280 174.600 -0.255 0.000 1.035 37 S CA 1.817 59.900 58.200 -0.196 0.000 1.018 37 S CB -0.725 62.646 63.200 0.284 0.000 0.876 37 S HN 0.343 nan 8.310 nan 0.000 0.448 38 I N 1.250 121.726 120.570 -0.158 0.000 2.151 38 I HA -0.187 3.983 4.170 0.001 0.000 0.243 38 I C 2.184 178.165 176.117 -0.227 0.000 1.080 38 I CA 1.146 62.339 61.300 -0.178 0.000 1.339 38 I CB -0.533 37.253 38.000 -0.358 0.000 1.039 38 I HN 0.167 nan 8.210 nan 0.000 0.409 39 V N 0.162 119.847 119.914 -0.381 0.000 2.427 39 V HA -0.224 3.896 4.120 0.001 0.000 0.248 39 V C 2.369 178.188 176.094 -0.459 0.000 1.051 39 V CA 2.279 64.385 62.300 -0.324 0.000 1.048 39 V CB -0.751 30.912 31.823 -0.267 0.000 0.666 39 V HN 0.474 nan 8.190 nan 0.000 0.456 40 T N -0.782 113.273 114.554 -0.832 0.000 2.894 40 T HA 0.131 4.481 4.350 0.001 0.000 0.258 40 T C 0.352 174.436 174.700 -1.025 0.000 1.043 40 T CA 0.780 62.163 62.100 -1.195 0.000 1.141 40 T CB -0.149 67.355 68.868 -2.273 0.000 0.873 40 T HN 0.303 nan 8.240 nan 0.000 0.449 41 F N 2.726 122.423 119.950 -0.421 0.000 2.426 41 F HA 0.432 4.960 4.527 0.001 0.000 0.348 41 F C -2.185 173.526 175.800 -0.148 0.000 1.124 41 F CA -2.792 55.048 58.000 -0.267 0.000 1.008 41 F CB 1.206 40.026 39.000 -0.300 0.000 1.139 41 F HN -0.099 nan 8.300 nan 0.000 0.452 42 P HA 0.084 nan 4.420 nan 0.000 0.276 42 P C -0.448 176.919 177.300 0.112 0.000 1.261 42 P CA -0.072 63.020 63.100 -0.013 0.000 0.800 42 P CB 0.458 32.120 31.700 -0.064 0.000 1.066 43 H N -2.629 116.513 119.070 0.121 0.000 2.713 43 H HA -0.175 4.381 4.556 0.001 0.000 0.311 43 H C -0.091 175.410 175.328 0.289 0.000 1.175 43 H CA 0.129 56.317 56.048 0.234 0.000 1.143 43 H CB -1.838 28.041 29.762 0.196 0.000 1.434 43 H HN 0.265 nan 8.280 nan 0.000 0.418 44 L N 0.683 122.052 121.223 0.243 0.000 2.265 44 L HA 0.527 4.867 4.340 0.001 0.000 0.288 44 L C -0.494 176.460 176.870 0.139 0.000 1.058 44 L CA -0.087 54.836 54.840 0.138 0.000 0.809 44 L CB 0.306 42.373 42.059 0.013 0.000 1.179 44 L HN 0.029 nan 8.230 nan 0.000 0.429 45 F N 2.372 122.312 119.950 -0.016 0.000 2.661 45 F HA 0.583 5.110 4.527 0.001 0.000 0.347 45 F C -0.070 175.778 175.800 0.080 0.000 1.086 45 F CA -0.595 57.450 58.000 0.075 0.000 1.016 45 F CB 1.350 40.400 39.000 0.084 0.000 1.368 45 F HN 0.436 nan 8.300 nan 0.000 0.505 46 Q N 0.778 120.801 119.800 0.372 0.000 2.340 46 Q HA 0.469 4.809 4.340 0.001 0.000 0.268 46 Q C -1.250 174.888 176.000 0.231 0.000 1.031 46 Q CA -0.734 55.260 55.803 0.319 0.000 0.804 46 Q CB 1.950 30.871 28.738 0.306 0.000 1.286 46 Q HN 0.812 nan 8.270 nan 0.000 0.448 47 T N 0.424 115.084 114.554 0.176 0.000 2.837 47 T HA 0.560 4.910 4.350 0.001 0.000 0.285 47 T C -0.221 174.511 174.700 0.053 0.000 0.984 47 T CA -0.519 61.651 62.100 0.116 0.000 1.049 47 T CB 1.722 70.670 68.868 0.132 0.000 0.947 47 T HN 0.455 nan 8.240 nan 0.000 0.472 48 T N 0.804 115.340 114.554 -0.031 0.000 2.933 48 T HA 0.614 4.964 4.350 0.001 0.000 0.305 48 T C 0.314 174.973 174.700 -0.069 0.000 1.092 48 T CA -0.219 61.796 62.100 -0.142 0.000 1.008 48 T CB 1.236 69.862 68.868 -0.404 0.000 1.102 48 T HN 0.897 nan 8.240 nan 0.000 0.469 49 A N 2.996 125.854 122.820 0.063 0.000 2.460 49 A HA 0.532 4.853 4.320 0.001 0.000 0.258 49 A C 0.557 178.316 177.584 0.293 0.000 1.300 49 A CA -0.288 51.932 52.037 0.305 0.000 0.913 49 A CB -1.020 18.183 19.000 0.338 0.000 1.031 49 A HN 1.086 nan 8.150 nan 0.000 0.512 50 F N -2.178 117.851 119.950 0.132 0.000 3.057 50 F HA -0.233 4.294 4.527 0.001 0.000 0.287 50 F C 1.321 177.183 175.800 0.105 0.000 0.834 50 F CA 0.184 58.218 58.000 0.057 0.000 1.147 50 F CB -1.795 37.169 39.000 -0.061 0.000 1.245 50 F HN 0.389 nan 8.300 nan 0.000 0.509 51 G N 0.090 109.022 108.800 0.221 0.000 2.594 51 G HA2 0.277 4.238 3.960 0.001 0.000 0.243 51 G HA3 0.277 4.238 3.960 0.001 0.000 0.243 51 G C 0.856 175.861 174.900 0.175 0.000 1.229 51 G CA -0.249 44.975 45.100 0.207 0.000 0.843 51 G HN 0.218 nan 8.290 nan 0.000 0.578 52 L N 0.948 122.276 121.223 0.175 0.000 2.043 52 L HA -0.107 4.234 4.340 0.001 0.000 0.212 52 L C 3.110 180.021 176.870 0.068 0.000 1.075 52 L CA 2.562 57.471 54.840 0.116 0.000 0.752 52 L CB -0.549 41.545 42.059 0.059 0.000 0.891 52 L HN 0.667 nan 8.230 nan 0.000 0.432 53 T N -1.167 113.432 114.554 0.074 0.000 2.674 53 T HA -0.129 4.221 4.350 0.001 0.000 0.265 53 T C 1.685 176.375 174.700 -0.016 0.000 1.039 53 T CA 1.279 63.398 62.100 0.031 0.000 1.150 53 T CB -0.922 67.978 68.868 0.054 0.000 0.864 53 T HN 0.552 nan 8.240 nan 0.000 0.427 54 G N 1.033 109.840 108.800 0.011 0.000 2.448 54 G HA2 -0.094 3.866 3.960 0.001 0.000 0.219 54 G HA3 -0.094 3.866 3.960 0.001 0.000 0.219 54 G C 1.479 176.356 174.900 -0.039 0.000 1.127 54 G CA 0.379 45.464 45.100 -0.026 0.000 0.766 54 G HN 0.432 nan 8.290 nan 0.000 0.552 55 L N 0.102 121.339 121.223 0.025 0.000 2.093 55 L HA -0.053 4.287 4.340 0.001 0.000 0.208 55 L C 2.944 179.806 176.870 -0.014 0.000 1.085 55 L CA 0.296 55.166 54.840 0.049 0.000 0.755 55 L CB -0.438 41.714 42.059 0.154 0.000 0.904 55 L HN 0.072 nan 8.230 nan 0.000 0.435 56 V N -0.325 119.573 119.914 -0.026 0.000 2.287 56 V HA -0.312 3.808 4.120 0.001 0.000 0.248 56 V C 2.577 178.493 176.094 -0.298 0.000 1.053 56 V CA 2.451 64.674 62.300 -0.128 0.000 1.027 56 V CB -0.867 30.825 31.823 -0.217 0.000 0.646 56 V HN 0.501 nan 8.190 nan 0.000 0.447 57 T N 0.265 114.642 114.554 -0.295 0.000 2.720 57 T HA -0.187 4.163 4.350 0.001 0.000 0.268 57 T C 1.811 176.322 174.700 -0.313 0.000 1.037 57 T CA 1.923 63.810 62.100 -0.355 0.000 1.144 57 T CB -0.332 68.342 68.868 -0.323 0.000 0.864 57 T HN 0.350 nan 8.240 nan 0.000 0.444 58 I N 1.075 121.489 120.570 -0.260 0.000 2.127 58 I HA -0.214 3.956 4.170 0.001 0.000 0.241 58 I C 2.503 178.325 176.117 -0.491 0.000 1.075 58 I CA 1.711 62.802 61.300 -0.348 0.000 1.334 58 I CB -0.361 37.420 38.000 -0.365 0.000 1.040 58 I HN 0.240 nan 8.210 nan 0.000 0.405 59 D N 0.413 120.573 120.400 -0.400 0.000 2.117 59 D HA -0.195 4.446 4.640 0.001 0.000 0.197 59 D C 2.376 178.680 176.300 0.007 0.000 0.987 59 D CA 1.294 55.227 54.000 -0.113 0.000 0.829 59 D CB 0.074 41.013 40.800 0.232 0.000 0.961 59 D HN 0.172 nan 8.370 nan 0.000 0.460 60 M N -0.339 119.207 119.600 -0.090 0.000 2.117 60 M HA -0.130 4.350 4.480 0.001 0.000 0.262 60 M C 2.173 178.390 176.300 -0.138 0.000 1.065 60 M CA 1.052 56.276 55.300 -0.126 0.000 1.114 60 M CB -0.199 32.206 32.600 -0.325 0.000 1.361 60 M HN 0.167 nan 8.290 nan 0.000 0.408 61 L N -1.080 120.014 121.223 -0.214 0.000 2.093 61 L HA -0.197 4.143 4.340 0.001 0.000 0.208 61 L C 2.734 179.532 176.870 -0.121 0.000 1.085 61 L CA 0.934 55.653 54.840 -0.202 0.000 0.755 61 L CB -0.533 41.381 42.059 -0.243 0.000 0.904 61 L HN 0.310 nan 8.230 nan 0.000 0.435 62 S N 0.053 115.693 115.700 -0.100 0.000 2.353 62 S HA -0.225 4.245 4.470 0.001 0.000 0.222 62 S C 1.984 176.598 174.600 0.023 0.000 1.035 62 S CA 1.604 59.797 58.200 -0.011 0.000 1.025 62 S CB 0.006 63.292 63.200 0.143 0.000 0.902 62 S HN 0.328 nan 8.310 nan 0.000 0.440 63 K N 0.517 120.942 120.400 0.042 0.000 2.057 63 K HA 0.019 4.339 4.320 0.001 0.000 0.207 63 K C 2.052 178.676 176.600 0.039 0.000 1.049 63 K CA 1.267 57.582 56.287 0.047 0.000 0.931 63 K CB -0.301 32.242 32.500 0.072 0.000 0.714 63 K HN 0.341 nan 8.250 nan 0.000 0.440 64 L N 1.132 122.378 121.223 0.039 0.000 2.291 64 L HA -0.141 4.199 4.340 0.001 0.000 0.214 64 L C 2.477 179.422 176.870 0.125 0.000 1.120 64 L CA 0.964 55.868 54.840 0.107 0.000 0.799 64 L CB -0.431 41.693 42.059 0.108 0.000 0.925 64 L HN 0.283 nan 8.230 nan 0.000 0.446 65 S N -0.215 115.513 115.700 0.046 0.000 2.419 65 S HA -0.205 4.265 4.470 0.001 0.000 0.233 65 S C 2.103 176.731 174.600 0.047 0.000 1.016 65 S CA 1.175 59.400 58.200 0.042 0.000 0.974 65 S CB -0.442 62.757 63.200 -0.003 0.000 0.786 65 S HN 0.497 nan 8.310 nan 0.000 0.492 66 E N 2.245 122.455 120.200 0.018 0.000 2.058 66 E HA -0.200 4.150 4.350 0.001 0.000 0.194 66 E C 1.928 178.502 176.600 -0.043 0.000 0.997 66 E CA 1.813 58.210 56.400 -0.006 0.000 0.801 66 E CB -0.905 28.788 29.700 -0.011 0.000 0.746 66 E HN 0.858 nan 8.360 nan 0.000 0.450 67 K N -1.981 118.356 120.400 -0.104 0.000 2.044 67 K HA 0.005 4.326 4.320 0.001 0.000 0.204 67 K C 1.534 177.933 176.600 -0.336 0.000 1.049 67 K CA 1.083 57.201 56.287 -0.282 0.000 0.945 67 K CB -0.139 32.083 32.500 -0.464 0.000 0.724 67 K HN 0.479 nan 8.250 nan 0.000 0.440 68 Y N -1.346 118.976 120.300 0.037 0.000 2.984 68 Y HA 0.150 4.701 4.550 0.001 0.000 0.193 68 Y C 0.561 176.568 175.900 0.178 0.000 0.897 68 Y CA 0.112 58.268 58.100 0.093 0.000 1.183 68 Y CB -0.323 38.166 38.460 0.049 0.000 1.064 68 Y HN 0.092 nan 8.280 nan 0.000 0.462 69 Y N -1.506 118.907 120.300 0.189 0.000 2.764 69 Y HA 0.609 5.160 4.550 0.000 0.000 0.331 69 Y C -1.515 174.427 175.900 0.070 0.000 1.280 69 Y CA -2.497 55.653 58.100 0.084 0.000 1.065 69 Y CB 1.032 39.523 38.460 0.050 0.000 1.319 69 Y HN 0.215 nan 8.280 nan 0.000 0.453 70 M N 3.686 123.257 119.600 -0.049 0.000 2.061 70 M HA 0.583 5.063 4.480 0.001 0.000 0.346 70 M C -2.880 173.348 176.300 -0.120 0.000 1.112 70 M CA -2.500 52.715 55.300 -0.142 0.000 1.021 70 M CB 1.002 33.593 32.600 -0.015 0.000 1.530 70 M HN 0.411 nan 8.290 nan 0.000 0.437 71 P HA 0.073 nan 4.420 nan 0.000 0.268 71 P C -0.953 176.373 177.300 0.042 0.000 1.204 71 P CA 0.031 63.075 63.100 -0.094 0.000 0.768 71 P CB 0.380 32.058 31.700 -0.036 0.000 0.842 72 E N 1.006 121.148 120.200 -0.098 0.000 2.408 72 E HA 0.189 4.539 4.350 0.001 0.000 0.259 72 E C -0.399 176.344 176.600 0.238 0.000 1.110 72 E CA -0.369 56.071 56.400 0.067 0.000 0.929 72 E CB 0.314 30.032 29.700 0.029 0.000 0.971 72 E HN 0.254 nan 8.360 nan 0.000 0.438 73 L N 2.825 124.184 121.223 0.228 0.000 2.317 73 L HA 0.387 4.727 4.340 0.001 0.000 0.281 73 L C -1.476 175.553 176.870 0.264 0.000 1.024 73 L CA -0.633 54.297 54.840 0.151 0.000 0.810 73 L CB 1.381 43.320 42.059 -0.200 0.000 1.240 73 L HN 0.371 nan 8.230 nan 0.000 0.427 74 L N 5.384 126.754 121.223 0.245 0.000 2.333 74 L HA 0.604 4.944 4.340 0.001 0.000 0.280 74 L C -1.700 175.280 176.870 0.183 0.000 1.004 74 L CA -0.187 54.789 54.840 0.226 0.000 0.820 74 L CB 1.375 43.500 42.059 0.110 0.000 1.247 74 L HN 0.541 nan 8.230 nan 0.000 0.416 75 F N 6.727 126.708 119.950 0.052 0.000 2.507 75 F HA 0.595 5.122 4.527 0.000 0.000 0.328 75 F C -0.966 174.887 175.800 0.089 0.000 1.136 75 F CA -1.055 56.963 58.000 0.029 0.000 0.930 75 F CB 1.098 40.164 39.000 0.110 0.000 1.166 75 F HN 0.256 nan 8.300 nan 0.000 0.436 76 I N 5.336 125.629 120.570 -0.461 0.000 2.308 76 I HA 0.120 4.290 4.170 0.001 0.000 0.293 76 I C -0.012 175.682 176.117 -0.705 0.000 1.078 76 I CA -0.260 60.785 61.300 -0.424 0.000 1.292 76 I CB 0.255 38.105 38.000 -0.250 0.000 1.423 76 I HN 0.491 nan 8.210 nan 0.000 0.493 77 D N 5.299 125.374 120.400 -0.543 0.000 2.365 77 D HA 0.065 4.705 4.640 0.001 0.000 0.237 77 D C 1.350 177.610 176.300 -0.068 0.000 1.190 77 D CA -0.089 53.771 54.000 -0.234 0.000 0.867 77 D CB 1.029 41.822 40.800 -0.012 0.000 1.050 77 D HN 0.621 nan 8.370 nan 0.000 0.491 78 T N 1.234 115.725 114.554 -0.104 0.000 3.118 78 T HA -0.001 4.350 4.350 0.001 0.000 0.260 78 T C 1.693 176.368 174.700 -0.041 0.000 1.139 78 T CA 0.006 61.993 62.100 -0.189 0.000 1.085 78 T CB -0.367 68.293 68.868 -0.347 0.000 0.934 78 T HN 0.603 nan 8.240 nan 0.000 0.518 79 L N -1.065 120.152 121.223 -0.011 0.000 4.696 79 L HA -0.210 4.130 4.340 0.001 0.000 0.425 79 L C 0.040 176.715 176.870 -0.325 0.000 1.115 79 L CA 1.052 55.833 54.840 -0.099 0.000 0.996 79 L CB -2.469 39.513 42.059 -0.129 0.000 2.077 79 L HN 0.544 nan 8.230 nan 0.000 0.792 80 H N -2.778 116.234 119.070 -0.097 0.000 2.777 80 H HA 0.336 4.892 4.556 0.000 0.000 0.244 80 H C 0.538 175.788 175.328 -0.131 0.000 1.185 80 H CA -0.480 55.541 56.048 -0.045 0.000 0.945 80 H CB 0.247 29.884 29.762 -0.209 0.000 1.994 80 H HN 0.221 nan 8.280 nan 0.000 0.638 81 H N -0.181 118.948 119.070 0.099 0.000 2.607 81 H HA 0.064 4.620 4.556 0.001 0.000 0.367 81 H C 0.135 175.494 175.328 0.052 0.000 1.181 81 H CA 0.021 56.127 56.048 0.097 0.000 1.402 81 H CB 0.615 30.515 29.762 0.229 0.000 1.474 81 H HN 0.148 nan 8.280 nan 0.000 0.596 82 F N 1.845 121.941 119.950 0.244 0.000 2.563 82 F HA 0.005 4.532 4.527 0.001 0.000 0.363 82 F C -1.040 174.804 175.800 0.074 0.000 1.123 82 F CA -1.317 56.748 58.000 0.108 0.000 1.307 82 F CB 0.201 39.218 39.000 0.028 0.000 1.115 82 F HN 0.462 nan 8.300 nan 0.000 0.592 83 P HA -0.246 nan 4.420 nan 0.000 0.216 83 P C 1.357 178.693 177.300 0.059 0.000 1.153 83 P CA 1.596 64.747 63.100 0.086 0.000 0.858 83 P CB -0.037 31.686 31.700 0.039 0.000 0.789 84 Q N -1.178 118.659 119.800 0.062 0.000 2.364 84 Q HA -0.070 4.270 4.340 0.001 0.000 0.207 84 Q C 1.455 177.438 176.000 -0.028 0.000 0.970 84 Q CA 1.546 57.343 55.803 -0.009 0.000 0.888 84 Q CB -1.852 26.863 28.738 -0.039 0.000 0.951 84 Q HN 0.203 nan 8.270 nan 0.000 0.469 85 T N 2.299 116.882 114.554 0.048 0.000 2.777 85 T HA 0.006 4.356 4.350 0.001 0.000 0.266 85 T C 2.028 176.624 174.700 -0.172 0.000 1.040 85 T CA 1.070 63.176 62.100 0.011 0.000 1.141 85 T CB -0.145 68.840 68.868 0.195 0.000 0.868 85 T HN 0.216 nan 8.240 nan 0.000 0.444 86 L N 0.712 121.881 121.223 -0.089 0.000 2.093 86 L HA -0.059 4.281 4.340 0.001 0.000 0.208 86 L C 2.870 179.618 176.870 -0.203 0.000 1.085 86 L CA 1.043 55.793 54.840 -0.151 0.000 0.755 86 L CB -1.222 40.833 42.059 -0.008 0.000 0.904 86 L HN 0.260 nan 8.230 nan 0.000 0.435 87 T N 0.616 115.083 114.554 -0.146 0.000 2.746 87 T HA -0.177 4.173 4.350 0.001 0.000 0.267 87 T C 1.874 176.444 174.700 -0.216 0.000 1.039 87 T CA 1.287 63.299 62.100 -0.147 0.000 1.142 87 T CB -0.223 68.586 68.868 -0.098 0.000 0.866 87 T HN 0.127 nan 8.240 nan 0.000 0.444 88 L N 1.694 122.756 121.223 -0.267 0.000 2.046 88 L HA 0.024 4.364 4.340 0.001 0.000 0.208 88 L C 2.352 178.857 176.870 -0.607 0.000 1.077 88 L CA 1.790 56.426 54.840 -0.340 0.000 0.747 88 L CB -0.580 41.317 42.059 -0.270 0.000 0.896 88 L HN 0.006 nan 8.230 nan 0.000 0.432 89 K N -0.272 119.568 120.400 -0.935 0.000 2.074 89 K HA -0.232 4.088 4.320 0.001 0.000 0.209 89 K C 1.799 178.074 176.600 -0.541 0.000 1.048 89 K CA 1.816 57.358 56.287 -1.242 0.000 0.926 89 K CB -0.250 31.585 32.500 -1.108 0.000 0.713 89 K HN 0.448 nan 8.250 nan 0.000 0.444 90 N N 1.331 119.828 118.700 -0.339 0.000 2.106 90 N HA -0.131 4.610 4.740 0.001 0.000 0.188 90 N C 1.676 177.110 175.510 -0.126 0.000 1.029 90 N CA 1.384 54.328 53.050 -0.178 0.000 0.848 90 N CB -0.287 38.119 38.487 -0.134 0.000 1.007 90 N HN 0.376 nan 8.380 nan 0.000 0.423 91 E N 0.394 120.507 120.200 -0.144 0.000 2.085 91 E HA -0.132 4.219 4.350 0.001 0.000 0.194 91 E C 1.734 178.321 176.600 -0.021 0.000 0.994 91 E CA 0.715 57.061 56.400 -0.090 0.000 0.801 91 E CB -0.024 29.614 29.700 -0.103 0.000 0.743 91 E HN 0.243 nan 8.360 nan 0.000 0.453 92 I N 1.316 121.884 120.570 -0.004 0.000 2.202 92 I HA -0.229 3.941 4.170 0.001 0.000 0.242 92 I C 2.528 178.862 176.117 0.361 0.000 1.091 92 I CA 1.358 62.808 61.300 0.250 0.000 1.368 92 I CB -1.170 37.007 38.000 0.294 0.000 1.058 92 I HN 0.190 nan 8.210 nan 0.000 0.410 93 E N 1.341 121.669 120.200 0.214 0.000 2.070 93 E HA -0.308 4.042 4.350 0.001 0.000 0.197 93 E C 2.291 179.009 176.600 0.197 0.000 1.004 93 E CA 1.944 58.492 56.400 0.248 0.000 0.805 93 E CB -0.042 29.696 29.700 0.063 0.000 0.744 93 E HN 0.347 nan 8.360 nan 0.000 0.451 94 K N 0.470 120.915 120.400 0.076 0.000 2.057 94 K HA -0.202 4.118 4.320 0.001 0.000 0.206 94 K C 2.234 178.822 176.600 -0.021 0.000 1.050 94 K CA 1.623 57.921 56.287 0.018 0.000 0.935 94 K CB -0.035 32.452 32.500 -0.022 0.000 0.715 94 K HN -0.043 nan 8.250 nan 0.000 0.439 95 K N -0.879 119.483 120.400 -0.062 0.000 2.031 95 K HA -0.122 4.199 4.320 0.001 0.000 0.205 95 K C 1.478 177.867 176.600 -0.351 0.000 1.049 95 K CA 1.490 57.615 56.287 -0.270 0.000 0.939 95 K CB -0.003 32.231 32.500 -0.443 0.000 0.717 95 K HN 0.183 nan 8.250 nan 0.000 0.438 96 Y N -2.139 118.139 120.300 -0.036 0.000 2.535 96 Y HA 0.099 4.650 4.550 0.000 0.000 0.266 96 Y C 1.186 176.845 175.900 -0.401 0.000 1.088 96 Y CA 0.129 58.080 58.100 -0.249 0.000 1.285 96 Y CB 0.509 38.731 38.460 -0.398 0.000 1.166 96 Y HN 0.026 nan 8.280 nan 0.000 0.525 97 Y N -1.143 119.252 120.300 0.158 0.000 2.506 97 Y HA -0.016 4.534 4.550 0.001 0.000 0.287 97 Y C 2.473 178.408 175.900 0.057 0.000 1.147 97 Y CA 0.423 58.586 58.100 0.106 0.000 1.241 97 Y CB -0.418 38.103 38.460 0.103 0.000 1.279 97 Y HN -0.079 nan 8.280 nan 0.000 0.527 98 Q N 1.132 121.039 119.800 0.178 0.000 2.077 98 Q HA -0.186 4.155 4.340 0.001 0.000 0.206 98 Q C -0.953 175.078 176.000 0.052 0.000 0.989 98 Q CA 2.340 58.198 55.803 0.091 0.000 0.853 98 Q CB -0.983 27.788 28.738 0.055 0.000 0.907 98 Q HN 0.265 nan 8.270 nan 0.000 0.418 99 P HA -0.084 nan 4.420 nan 0.000 0.230 99 P C -0.159 177.150 177.300 0.016 0.000 1.158 99 P CA 1.300 64.403 63.100 0.004 0.000 0.769 99 P CB 0.063 31.747 31.700 -0.026 0.000 0.807 100 K N -0.777 119.643 120.400 0.034 0.000 2.399 100 K HA 0.161 4.482 4.320 0.001 0.000 0.204 100 K C -0.124 176.518 176.600 0.070 0.000 1.023 100 K CA -0.208 56.106 56.287 0.046 0.000 1.127 100 K CB -0.094 32.428 32.500 0.037 0.000 0.856 100 K HN -0.083 nan 8.250 nan 0.000 0.514 101 N N 2.262 121.002 118.700 0.067 0.000 2.754 101 N HA -0.182 4.558 4.740 0.001 0.000 0.248 101 N C -0.960 174.602 175.510 0.087 0.000 1.093 101 N CA 1.059 54.149 53.050 0.067 0.000 0.699 101 N CB -1.063 37.456 38.487 0.053 0.000 1.016 101 N HN 0.464 nan 8.380 nan 0.000 0.552 102 Q N -0.444 119.429 119.800 0.122 0.000 2.413 102 Q HA 0.591 4.932 4.340 0.001 0.000 0.276 102 Q C 0.040 176.103 176.000 0.103 0.000 1.099 102 Q CA -0.706 55.179 55.803 0.136 0.000 0.814 102 Q CB 2.026 30.924 28.738 0.267 0.000 1.379 102 Q HN 0.314 nan 8.270 nan 0.000 0.436 103 T N -1.967 112.581 114.554 -0.011 0.000 2.932 103 T HA 0.637 4.987 4.350 0.001 0.000 0.289 103 T C 0.140 174.704 174.700 -0.228 0.000 1.039 103 T CA -0.775 61.282 62.100 -0.072 0.000 1.024 103 T CB 0.776 69.601 68.868 -0.073 0.000 1.090 103 T HN 0.414 nan 8.240 nan 0.000 0.496 104 I N 2.833 123.272 120.570 -0.220 0.000 2.533 104 I HA 0.110 4.280 4.170 0.001 0.000 0.284 104 I C 0.831 176.893 176.117 -0.091 0.000 1.109 104 I CA -0.595 60.567 61.300 -0.230 0.000 1.412 104 I CB 0.266 38.193 38.000 -0.121 0.000 1.396 104 I HN 0.531 nan 8.210 nan 0.000 0.543 105 H N 5.947 125.083 119.070 0.109 0.000 2.886 105 H HA 0.201 4.757 4.556 0.000 0.000 0.329 105 H C -0.491 174.980 175.328 0.238 0.000 1.044 105 H CA -0.011 56.153 56.048 0.193 0.000 1.456 105 H CB 1.003 30.924 29.762 0.265 0.000 1.464 105 H HN 0.226 nan 8.280 nan 0.000 0.573 106 V N 6.038 126.138 119.914 0.310 0.000 2.443 106 V HA 0.143 4.263 4.120 0.001 0.000 0.293 106 V C -0.782 175.378 176.094 0.111 0.000 1.021 106 V CA -0.743 61.714 62.300 0.261 0.000 0.848 106 V CB 0.899 32.862 31.823 0.233 0.000 0.998 106 V HN 0.574 nan 8.190 nan 0.000 0.424 107 Y N 3.595 123.882 120.300 -0.023 0.000 2.352 107 Y HA 0.622 5.172 4.550 0.001 0.000 0.339 107 Y C 0.406 176.239 175.900 -0.112 0.000 0.992 107 Y CA -0.556 57.495 58.100 -0.082 0.000 1.100 107 Y CB 2.008 40.378 38.460 -0.149 0.000 1.192 107 Y HN 0.518 nan 8.280 nan 0.000 0.458 108 K N 4.097 124.492 120.400 -0.009 0.000 2.295 108 K HA 0.516 4.837 4.320 0.001 0.000 0.239 108 K C -2.769 173.837 176.600 0.009 0.000 0.991 108 K CA -2.228 54.054 56.287 -0.009 0.000 0.845 108 K CB 1.310 33.807 32.500 -0.005 0.000 1.197 108 K HN 0.290 nan 8.250 nan 0.000 0.441 109 P HA -0.132 nan 4.420 nan 0.000 0.264 109 P C -0.882 176.452 177.300 0.056 0.000 1.179 109 P CA 0.244 63.385 63.100 0.068 0.000 0.763 109 P CB 0.282 32.151 31.700 0.281 0.000 0.806 110 D N 2.442 122.853 120.400 0.018 0.000 2.472 110 D HA 0.199 4.839 4.640 0.001 0.000 0.248 110 D C 1.348 177.661 176.300 0.022 0.000 1.174 110 D CA 1.795 55.802 54.000 0.013 0.000 0.883 110 D CB -0.429 40.371 40.800 -0.000 0.000 1.149 110 D HN 0.644 nan 8.370 nan 0.000 0.488 111 G N 2.646 111.448 108.800 0.003 0.000 2.143 111 G HA2 -0.246 3.715 3.960 0.001 0.000 0.248 111 G HA3 -0.246 3.715 3.960 0.001 0.000 0.248 111 G C 0.107 175.003 174.900 -0.006 0.000 0.991 111 G CA 0.199 45.292 45.100 -0.011 0.000 0.689 111 G HN 0.679 nan 8.290 nan 0.000 0.522 112 C N -1.206 118.109 119.300 0.025 0.000 2.563 112 C HA 0.741 5.201 4.460 0.001 0.000 0.314 112 C C 1.084 176.100 174.990 0.043 0.000 1.199 112 C CA -0.242 58.808 59.018 0.054 0.000 1.564 112 C CB 2.009 29.841 27.740 0.153 0.000 2.173 112 C HN 0.547 nan 8.230 nan 0.000 0.485 113 E N 1.012 121.233 120.200 0.035 0.000 2.399 113 E HA 0.154 4.505 4.350 0.001 0.000 0.205 113 E C 0.653 177.270 176.600 0.028 0.000 0.906 113 E CA 0.512 56.924 56.400 0.020 0.000 0.998 113 E CB 0.523 30.227 29.700 0.006 0.000 1.002 113 E HN 0.856 nan 8.360 nan 0.000 0.501 114 S N -1.532 114.192 115.700 0.040 0.000 2.656 114 S HA 0.270 4.740 4.470 0.001 0.000 0.273 114 S C 0.625 175.247 174.600 0.036 0.000 1.168 114 S CA -0.743 57.472 58.200 0.025 0.000 0.817 114 S CB 1.098 64.304 63.200 0.011 0.000 1.146 114 S HN -0.034 nan 8.310 nan 0.000 0.475 115 E N 0.528 120.711 120.200 -0.028 0.000 2.160 115 E HA -0.149 4.201 4.350 0.001 0.000 0.195 115 E C 1.986 178.624 176.600 0.063 0.000 0.991 115 E CA 1.553 57.908 56.400 -0.075 0.000 0.810 115 E CB -0.464 29.133 29.700 -0.171 0.000 0.742 115 E HN 0.740 nan 8.360 nan 0.000 0.466 116 A N 1.207 124.052 122.820 0.042 0.000 1.930 116 A HA -0.165 4.155 4.320 0.001 0.000 0.217 116 A C 1.820 179.438 177.584 0.058 0.000 1.175 116 A CA 1.517 53.581 52.037 0.045 0.000 0.627 116 A CB -0.264 18.744 19.000 0.014 0.000 0.815 116 A HN 0.167 nan 8.150 nan 0.000 0.443 117 D N -0.944 119.494 120.400 0.063 0.000 2.117 117 D HA -0.135 4.506 4.640 0.001 0.000 0.197 117 D C 1.619 177.953 176.300 0.057 0.000 0.987 117 D CA 1.132 55.155 54.000 0.038 0.000 0.829 117 D CB -0.439 40.383 40.800 0.036 0.000 0.961 117 D HN 0.453 nan 8.370 nan 0.000 0.460 118 F N 1.812 121.781 119.950 0.031 0.000 2.095 118 F HA -0.189 4.338 4.527 0.000 0.000 0.298 118 F C 2.311 178.178 175.800 0.112 0.000 1.104 118 F CA 1.681 59.759 58.000 0.129 0.000 1.232 118 F CB -0.209 38.949 39.000 0.263 0.000 0.987 118 F HN -0.069 nan 8.300 nan 0.000 0.475 119 A N -1.350 121.677 122.820 0.345 0.000 2.019 119 A HA -0.127 4.194 4.320 0.001 0.000 0.219 119 A C 2.259 179.852 177.584 0.016 0.000 1.164 119 A CA 1.828 53.978 52.037 0.190 0.000 0.644 119 A CB -0.966 18.104 19.000 0.118 0.000 0.805 119 A HN 0.379 nan 8.150 nan 0.000 0.449 120 S N -1.037 114.641 115.700 -0.036 0.000 2.527 120 S HA 0.044 4.515 4.470 0.001 0.000 0.222 120 S C 1.846 176.327 174.600 -0.198 0.000 0.985 120 S CA 0.460 58.605 58.200 -0.092 0.000 0.921 120 S CB 0.038 63.195 63.200 -0.071 0.000 0.772 120 S HN 0.497 nan 8.310 nan 0.000 0.529 121 K N 0.052 120.238 120.400 -0.357 0.000 2.141 121 K HA 0.138 4.459 4.320 0.001 0.000 0.202 121 K C 0.552 176.685 176.600 -0.778 0.000 1.045 121 K CA 0.949 56.802 56.287 -0.724 0.000 0.971 121 K CB 0.027 31.788 32.500 -1.233 0.000 0.795 121 K HN 0.453 nan 8.250 nan 0.000 0.459 122 Y N -0.291 119.882 120.300 -0.211 0.000 2.527 122 Y HA 0.274 4.825 4.550 0.001 0.000 0.247 122 Y C 0.615 176.469 175.900 -0.077 0.000 1.138 122 Y CA -0.163 57.832 58.100 -0.175 0.000 1.228 122 Y CB 1.434 39.715 38.460 -0.298 0.000 1.252 122 Y HN 0.145 nan 8.280 nan 0.000 0.531 123 G N 0.940 109.759 108.800 0.031 0.000 2.690 123 G HA2 -0.184 3.776 3.960 0.001 0.000 0.686 123 G HA3 -0.184 3.776 3.960 0.001 0.000 0.686 123 G C -1.179 173.732 174.900 0.019 0.000 1.277 123 G CA -1.001 44.111 45.100 0.020 0.000 0.799 123 G HN 0.067 nan 8.290 nan 0.000 0.613 124 D N 0.129 120.485 120.400 -0.073 0.000 2.382 124 D HA 0.363 5.003 4.640 0.001 0.000 0.240 124 D C 1.242 177.323 176.300 -0.366 0.000 1.146 124 D CA 1.003 54.825 54.000 -0.297 0.000 0.897 124 D CB 0.036 40.572 40.800 -0.440 0.000 1.197 124 D HN 0.663 nan 8.370 nan 0.000 0.432 125 F N -0.598 119.007 119.950 -0.575 0.000 3.048 125 F HA -0.243 4.285 4.527 0.001 0.000 0.269 125 F C 1.477 176.531 175.800 -1.244 0.000 0.960 125 F CA -0.358 56.755 58.000 -1.478 0.000 0.909 125 F CB -1.507 36.951 39.000 -0.904 0.000 0.837 125 F HN 0.239 nan 8.300 nan 0.000 0.768 126 L N 0.577 121.444 121.223 -0.594 0.000 2.079 126 L HA -0.117 4.223 4.340 0.001 0.000 0.210 126 L C 2.416 179.147 176.870 -0.231 0.000 1.081 126 L CA 2.470 57.222 54.840 -0.147 0.000 0.752 126 L CB -0.595 41.662 42.059 0.330 0.000 0.896 126 L HN 0.529 nan 8.230 nan 0.000 0.433 127 W N 0.508 121.540 121.300 -0.446 0.000 2.350 127 W HA -0.182 4.479 4.660 0.001 0.000 0.289 127 W C 1.995 178.323 176.519 -0.319 0.000 1.215 127 W CA 1.126 58.062 57.345 -0.681 0.000 1.236 127 W CB -1.080 27.562 29.460 -1.364 0.000 1.130 127 W HN 0.464 nan 8.180 nan 0.000 0.541 128 E N 0.393 120.247 120.200 -0.576 0.000 2.400 128 E HA 0.125 4.475 4.350 0.001 0.000 0.195 128 E C 2.160 178.631 176.600 -0.214 0.000 1.012 128 E CA 1.031 57.252 56.400 -0.298 0.000 0.875 128 E CB -0.271 29.228 29.700 -0.335 0.000 0.859 128 E HN 0.308 nan 8.360 nan 0.000 0.498 129 K N 1.120 121.385 120.400 -0.225 0.000 2.202 129 K HA 0.033 4.353 4.320 0.001 0.000 0.201 129 K C 0.687 177.252 176.600 -0.059 0.000 1.051 129 K CA 1.254 57.468 56.287 -0.122 0.000 0.977 129 K CB 0.096 32.531 32.500 -0.108 0.000 0.792 129 K HN 0.163 nan 8.250 nan 0.000 0.469 130 D N -0.590 119.791 120.400 -0.032 0.000 2.319 130 D HA 0.147 4.787 4.640 0.001 0.000 0.237 130 D C -0.708 175.643 176.300 0.085 0.000 1.353 130 D CA -0.363 53.652 54.000 0.025 0.000 0.992 130 D CB 1.268 42.089 40.800 0.034 0.000 1.368 130 D HN 0.084 nan 8.370 nan 0.000 0.564 131 D N 1.821 122.270 120.400 0.082 0.000 2.183 131 D HA -0.118 4.522 4.640 0.001 0.000 0.203 131 D C 1.095 177.527 176.300 0.221 0.000 0.969 131 D CA 1.016 55.103 54.000 0.145 0.000 0.842 131 D CB 0.581 41.428 40.800 0.078 0.000 0.957 131 D HN 0.295 nan 8.370 nan 0.000 0.484 132 D N -0.167 120.352 120.400 0.198 0.000 2.097 132 D HA -0.123 4.517 4.640 0.001 0.000 0.197 132 D C 1.864 178.323 176.300 0.265 0.000 0.984 132 D CA 0.820 55.008 54.000 0.313 0.000 0.826 132 D CB -0.148 40.805 40.800 0.255 0.000 0.973 132 D HN 0.155 nan 8.370 nan 0.000 0.460 133 K N -0.245 120.237 120.400 0.137 0.000 2.032 133 K HA -0.188 4.132 4.320 0.001 0.000 0.209 133 K C 2.198 178.806 176.600 0.013 0.000 1.048 133 K CA 0.944 57.241 56.287 0.017 0.000 0.927 133 K CB -0.403 32.095 32.500 -0.002 0.000 0.712 133 K HN 0.137 nan 8.250 nan 0.000 0.441 134 Y N 1.273 121.582 120.300 0.015 0.000 2.133 134 Y HA -0.239 4.311 4.550 0.001 0.000 0.287 134 Y C 1.695 177.587 175.900 -0.014 0.000 1.134 134 Y CA 2.051 60.180 58.100 0.049 0.000 1.133 134 Y CB -0.194 38.318 38.460 0.087 0.000 0.987 134 Y HN 0.166 nan 8.280 nan 0.000 0.502 135 D N -0.704 119.747 120.400 0.086 0.000 2.123 135 D HA -0.259 4.382 4.640 0.001 0.000 0.196 135 D C 1.894 178.022 176.300 -0.287 0.000 0.992 135 D CA 1.791 55.781 54.000 -0.018 0.000 0.833 135 D CB -0.751 40.201 40.800 0.252 0.000 0.954 135 D HN 0.548 nan 8.370 nan 0.000 0.455 136 Y N 1.015 120.943 120.300 -0.619 0.000 2.109 136 Y HA -0.140 4.411 4.550 0.001 0.000 0.285 136 Y C 2.255 177.797 175.900 -0.596 0.000 1.131 136 Y CA 1.382 58.898 58.100 -0.972 0.000 1.121 136 Y CB -0.230 37.465 38.460 -1.275 0.000 0.987 136 Y HN -0.110 nan 8.280 nan 0.000 0.495 137 L N -0.407 120.487 121.223 -0.548 0.000 2.156 137 L HA -0.097 4.244 4.340 0.001 0.000 0.208 137 L C 2.574 179.262 176.870 -0.303 0.000 1.095 137 L CA 0.973 55.514 54.840 -0.498 0.000 0.770 137 L CB -0.633 41.133 42.059 -0.488 0.000 0.914 137 L HN 0.339 nan 8.230 nan 0.000 0.439 138 A N -0.292 122.288 122.820 -0.401 0.000 2.044 138 A HA -0.012 4.308 4.320 0.001 0.000 0.213 138 A C 2.072 179.424 177.584 -0.388 0.000 1.169 138 A CA 0.830 52.595 52.037 -0.452 0.000 0.724 138 A CB 0.129 18.486 19.000 -1.071 0.000 0.840 138 A HN 0.324 nan 8.150 nan 0.000 0.463 139 K N -1.692 118.471 120.400 -0.396 0.000 2.509 139 K HA 0.233 4.553 4.320 0.001 0.000 0.205 139 K C 1.565 177.995 176.600 -0.284 0.000 1.336 139 K CA 0.682 56.792 56.287 -0.294 0.000 0.912 139 K CB -0.030 32.334 32.500 -0.226 0.000 1.568 139 K HN 0.061 nan 8.250 nan 0.000 0.475 140 V N 2.651 122.365 119.914 -0.332 0.000 2.270 140 V HA -0.228 3.892 4.120 0.001 0.000 0.245 140 V C 2.482 178.363 176.094 -0.355 0.000 1.043 140 V CA 2.419 64.557 62.300 -0.271 0.000 1.014 140 V CB -0.360 31.320 31.823 -0.238 0.000 0.645 140 V HN 0.398 nan 8.190 nan 0.000 0.447 141 E N 1.643 121.426 120.200 -0.695 0.000 2.038 141 E HA -0.181 4.170 4.350 0.001 0.000 0.195 141 E C 0.007 176.425 176.600 -0.305 0.000 1.000 141 E CA 2.314 58.335 56.400 -0.631 0.000 0.803 141 E CB -1.661 27.449 29.700 -0.983 0.000 0.750 141 E HN 0.459 nan 8.360 nan 0.000 0.448 142 P HA -0.165 nan 4.420 nan 0.000 0.215 142 P C 1.263 178.381 177.300 -0.303 0.000 1.153 142 P CA 2.253 65.251 63.100 -0.169 0.000 0.853 142 P CB -0.266 31.362 31.700 -0.120 0.000 0.788 143 A N -0.041 122.560 122.820 -0.365 0.000 1.865 143 A HA -0.266 4.054 4.320 0.001 0.000 0.217 143 A C 2.371 179.456 177.584 -0.833 0.000 1.191 143 A CA 2.257 53.922 52.037 -0.621 0.000 0.623 143 A CB -2.103 16.667 19.000 -0.384 0.000 0.826 143 A HN 0.246 nan 8.150 nan 0.000 0.444 144 H N -0.587 118.240 119.070 -0.404 0.000 2.352 144 H HA -0.124 4.433 4.556 0.001 0.000 0.299 144 H C 2.243 177.420 175.328 -0.252 0.000 1.097 144 H CA 2.155 58.108 56.048 -0.159 0.000 1.311 144 H CB -0.143 29.596 29.762 -0.037 0.000 1.377 144 H HN 0.444 nan 8.280 nan 0.000 0.504 145 R N -0.172 120.162 120.500 -0.276 0.000 2.081 145 R HA -0.126 4.214 4.340 0.001 0.000 0.235 145 R C 2.437 178.422 176.300 -0.524 0.000 1.131 145 R CA 1.219 57.154 56.100 -0.274 0.000 0.960 145 R CB -0.425 29.828 30.300 -0.078 0.000 0.856 145 R HN 0.442 nan 8.270 nan 0.000 0.436 146 A N 0.116 122.369 122.820 -0.946 0.000 1.883 146 A HA -0.195 4.125 4.320 0.001 0.000 0.217 146 A C 1.989 179.061 177.584 -0.853 0.000 1.186 146 A CA 1.413 52.615 52.037 -1.391 0.000 0.624 146 A CB -0.955 17.061 19.000 -1.641 0.000 0.822 146 A HN 0.538 nan 8.150 nan 0.000 0.444 147 Y N 0.001 119.948 120.300 -0.587 0.000 2.165 147 Y HA -0.218 4.332 4.550 0.001 0.000 0.286 147 Y C 3.007 178.613 175.900 -0.490 0.000 1.155 147 Y CA 1.687 59.484 58.100 -0.504 0.000 1.164 147 Y CB -0.294 37.935 38.460 -0.385 0.000 0.978 147 Y HN 0.414 nan 8.280 nan 0.000 0.513 148 K N 0.855 121.029 120.400 -0.377 0.000 2.031 148 K HA -0.150 4.170 4.320 0.001 0.000 0.205 148 K C 1.669 177.966 176.600 -0.505 0.000 1.049 148 K CA 1.737 57.792 56.287 -0.387 0.000 0.939 148 K CB -0.848 31.435 32.500 -0.362 0.000 0.717 148 K HN 0.501 nan 8.250 nan 0.000 0.438 149 E N 0.126 120.065 120.200 -0.436 0.000 2.072 149 E HA 0.047 4.397 4.350 0.001 0.000 0.190 149 E C 1.897 178.258 176.600 -0.398 0.000 0.982 149 E CA 0.989 57.170 56.400 -0.364 0.000 0.803 149 E CB -0.035 29.592 29.700 -0.122 0.000 0.755 149 E HN 0.444 nan 8.360 nan 0.000 0.453 150 L N 0.543 121.532 121.223 -0.391 0.000 2.599 150 L HA 0.046 4.386 4.340 0.001 0.000 0.230 150 L C -0.206 176.588 176.870 -0.126 0.000 1.141 150 L CA -0.033 54.645 54.840 -0.270 0.000 0.877 150 L CB -0.419 41.314 42.059 -0.543 0.000 1.009 150 L HN 0.245 nan 8.230 nan 0.000 0.447 151 H N 0.044 119.007 119.070 -0.177 0.000 2.592 151 H HA -0.127 4.429 4.556 0.001 0.000 0.323 151 H C 0.118 175.343 175.328 -0.171 0.000 1.117 151 H CA 0.398 56.342 56.048 -0.174 0.000 1.120 151 H CB -1.745 27.926 29.762 -0.153 0.000 1.561 151 H HN 0.335 nan 8.280 nan 0.000 0.409 152 I N 0.315 120.779 120.570 -0.177 0.000 2.365 152 I HA 0.046 4.216 4.170 0.001 0.000 0.291 152 I C 1.182 177.243 176.117 -0.093 0.000 1.004 152 I CA 0.067 61.275 61.300 -0.153 0.000 1.311 152 I CB 1.596 39.374 38.000 -0.370 0.000 1.401 152 I HN 0.113 nan 8.210 nan 0.000 0.491 153 S N 4.017 119.718 115.700 0.002 0.000 2.506 153 S HA 0.424 4.895 4.470 0.001 0.000 0.219 153 S C 0.311 174.806 174.600 -0.176 0.000 1.031 153 S CA -0.096 58.066 58.200 -0.062 0.000 0.911 153 S CB 0.630 63.852 63.200 0.036 0.000 0.812 153 S HN 0.774 nan 8.310 nan 0.000 0.497 154 A N 1.291 124.005 122.820 -0.176 0.000 2.540 154 A HA 0.659 4.980 4.320 0.001 0.000 0.297 154 A C -1.047 176.378 177.584 -0.264 0.000 1.056 154 A CA -0.722 51.105 52.037 -0.349 0.000 0.700 154 A CB 1.167 19.808 19.000 -0.598 0.000 1.280 154 A HN 0.452 nan 8.150 nan 0.000 0.398 155 V N -0.833 118.897 119.914 -0.308 0.000 2.789 155 V HA 0.833 4.954 4.120 0.001 0.000 0.311 155 V C -0.736 175.200 176.094 -0.263 0.000 1.073 155 V CA -1.074 61.105 62.300 -0.202 0.000 0.921 155 V CB 1.413 33.211 31.823 -0.041 0.000 1.009 155 V HN 0.703 nan 8.190 nan 0.000 0.426 156 F N 2.562 122.517 119.950 0.008 0.000 2.438 156 F HA 0.596 5.123 4.527 0.000 0.000 0.356 156 F C 1.189 176.991 175.800 0.005 0.000 1.099 156 F CA 0.191 58.183 58.000 -0.012 0.000 1.185 156 F CB 1.659 40.641 39.000 -0.029 0.000 1.115 156 F HN 0.843 nan 8.300 nan 0.000 0.526 157 T N -0.573 114.091 114.554 0.184 0.000 2.932 157 T HA 0.555 4.905 4.350 0.001 0.000 0.289 157 T C 0.543 175.297 174.700 0.090 0.000 1.039 157 T CA -0.750 61.429 62.100 0.131 0.000 1.024 157 T CB 1.814 70.755 68.868 0.120 0.000 1.090 157 T HN 0.683 nan 8.240 nan 0.000 0.496 158 G N 1.368 110.215 108.800 0.079 0.000 3.678 158 G HA2 0.314 4.274 3.960 0.001 0.000 0.287 158 G HA3 0.314 4.274 3.960 0.001 0.000 0.287 158 G C 0.240 175.175 174.900 0.058 0.000 1.280 158 G CA -0.673 44.456 45.100 0.049 0.000 1.118 158 G HN 0.657 nan 8.290 nan 0.000 0.563 159 R N 0.177 120.702 120.500 0.042 0.000 2.457 159 R HA 0.715 5.055 4.340 0.001 0.000 0.284 159 R C 0.181 176.494 176.300 0.022 0.000 1.024 159 R CA -0.225 55.887 56.100 0.020 0.000 1.025 159 R CB 1.180 31.455 30.300 -0.042 0.000 1.063 159 R HN 0.194 nan 8.270 nan 0.000 0.493 160 R N 0.897 121.419 120.500 0.037 0.000 2.771 160 R HA 0.271 4.611 4.340 0.001 0.000 0.274 160 R C 0.282 176.609 176.300 0.045 0.000 0.987 160 R CA -0.977 55.154 56.100 0.052 0.000 0.908 160 R CB 1.744 32.102 30.300 0.096 0.000 1.213 160 R HN 0.419 nan 8.270 nan 0.000 0.468 161 K N 0.543 120.970 120.400 0.046 0.000 2.057 161 K HA -0.116 4.205 4.320 0.001 0.000 0.207 161 K C 1.618 178.243 176.600 0.041 0.000 1.049 161 K CA 2.040 58.348 56.287 0.036 0.000 0.931 161 K CB -0.029 32.491 32.500 0.034 0.000 0.714 161 K HN 0.609 nan 8.250 nan 0.000 0.440 162 S N 0.978 116.716 115.700 0.063 0.000 2.595 162 S HA -0.105 4.365 4.470 0.001 0.000 0.235 162 S C 1.460 176.097 174.600 0.061 0.000 0.974 162 S CA 0.650 58.889 58.200 0.065 0.000 0.942 162 S CB -0.157 63.097 63.200 0.090 0.000 0.766 162 S HN 0.287 nan 8.310 nan 0.000 0.536 163 Q N 1.140 120.977 119.800 0.060 0.000 2.482 163 Q HA 0.298 4.638 4.340 0.001 0.000 0.209 163 Q C 1.206 177.218 176.000 0.022 0.000 0.961 163 Q CA 0.165 56.000 55.803 0.052 0.000 0.945 163 Q CB -0.318 28.458 28.738 0.063 0.000 1.012 163 Q HN 0.774 nan 8.270 nan 0.000 0.515 164 G N -0.113 108.693 108.800 0.011 0.000 2.782 164 G HA2 -0.142 3.819 3.960 0.001 0.000 0.228 164 G HA3 -0.142 3.819 3.960 0.001 0.000 0.228 164 G C 0.277 175.169 174.900 -0.013 0.000 1.372 164 G CA -0.242 44.854 45.100 -0.008 0.000 0.862 164 G HN 0.768 nan 8.290 nan 0.000 0.547 165 S N -1.925 113.757 115.700 -0.030 0.000 3.938 165 S HA 0.122 4.592 4.470 0.001 0.000 0.624 165 S C 2.635 177.226 174.600 -0.015 0.000 2.186 165 S CA 3.234 61.413 58.200 -0.035 0.000 4.144 165 S CB -1.351 61.824 63.200 -0.041 0.000 0.230 165 S HN 2.753 nan 8.310 nan 0.000 0.755 166 A N -0.529 122.288 122.820 -0.004 0.000 2.067 166 A HA 0.153 4.473 4.320 0.001 0.000 0.219 166 A C 2.072 179.654 177.584 -0.003 0.000 1.158 166 A CA 2.247 54.286 52.037 0.003 0.000 0.661 166 A CB -0.333 18.679 19.000 0.019 0.000 0.801 166 A HN 0.799 nan 8.150 nan 0.000 0.452 167 R N -0.015 120.480 120.500 -0.009 0.000 2.293 167 R HA -0.005 4.335 4.340 0.001 0.000 0.219 167 R C 2.147 178.446 176.300 -0.002 0.000 1.091 167 R CA 1.065 57.157 56.100 -0.013 0.000 1.004 167 R CB -0.462 29.831 30.300 -0.011 0.000 0.865 167 R HN 0.479 nan 8.270 nan 0.000 0.469 168 S N 0.179 115.880 115.700 0.000 0.000 2.419 168 S HA -0.092 4.378 4.470 0.001 0.000 0.233 168 S C 1.136 175.739 174.600 0.004 0.000 1.016 168 S CA 0.977 59.179 58.200 0.003 0.000 0.974 168 S CB 0.008 63.208 63.200 -0.000 0.000 0.786 168 S HN 0.306 nan 8.310 nan 0.000 0.492 169 Q N 0.427 120.229 119.800 0.003 0.000 2.280 169 Q HA 0.298 4.638 4.340 0.001 0.000 0.201 169 Q C 0.151 176.153 176.000 0.005 0.000 0.890 169 Q CA -0.095 55.711 55.803 0.005 0.000 0.947 169 Q CB -0.159 28.583 28.738 0.006 0.000 1.081 169 Q HN 0.480 nan 8.270 nan 0.000 0.502 170 L N 1.349 122.573 121.223 0.001 0.000 2.514 170 L HA 0.026 4.366 4.340 0.001 0.000 0.280 170 L C 0.339 177.212 176.870 0.005 0.000 1.223 170 L CA 0.444 55.284 54.840 -0.001 0.000 0.864 170 L CB 0.539 42.594 42.059 -0.006 0.000 1.118 170 L HN 0.048 nan 8.230 nan 0.000 0.494 171 S N 2.763 118.467 115.700 0.006 0.000 2.690 171 S HA 0.369 4.839 4.470 0.001 0.000 0.291 171 S C 1.221 175.830 174.600 0.015 0.000 1.138 171 S CA -0.733 57.474 58.200 0.012 0.000 1.013 171 S CB 1.745 64.956 63.200 0.018 0.000 1.053 171 S HN 0.455 nan 8.310 nan 0.000 0.539 172 I N 0.939 121.519 120.570 0.017 0.000 2.179 172 I HA -0.090 4.081 4.170 0.001 0.000 0.242 172 I C 0.173 176.318 176.117 0.047 0.000 1.088 172 I CA 1.258 62.570 61.300 0.021 0.000 1.357 172 I CB 0.012 38.010 38.000 -0.002 0.000 1.051 172 I HN 0.378 nan 8.210 nan 0.000 0.409 173 I N 1.413 122.025 120.570 0.069 0.000 2.465 173 I HA 0.316 4.486 4.170 0.001 0.000 0.291 173 I C -0.212 175.934 176.117 0.048 0.000 1.014 173 I CA -0.382 60.972 61.300 0.091 0.000 1.093 173 I CB 1.385 39.526 38.000 0.235 0.000 1.267 173 I HN 0.254 nan 8.210 nan 0.000 0.431 174 E N 6.260 126.456 120.200 -0.006 0.000 2.392 174 E HA 0.762 5.112 4.350 0.001 0.000 0.269 174 E C -1.364 175.168 176.600 -0.113 0.000 0.924 174 E CA -0.921 55.448 56.400 -0.051 0.000 0.784 174 E CB 3.018 32.699 29.700 -0.032 0.000 1.292 174 E HN 0.384 nan 8.360 nan 0.000 0.447 175 I N 0.841 121.301 120.570 -0.183 0.000 2.509 175 I HA 0.255 4.426 4.170 0.001 0.000 0.293 175 I C -1.062 174.984 176.117 -0.119 0.000 1.020 175 I CA -0.856 60.303 61.300 -0.235 0.000 1.088 175 I CB 1.954 39.626 38.000 -0.546 0.000 1.267 175 I HN 0.530 nan 8.210 nan 0.000 0.430 176 D N 5.511 125.858 120.400 -0.088 0.000 2.432 176 D HA 0.151 4.791 4.640 0.001 0.000 0.265 176 D C 0.695 176.997 176.300 0.005 0.000 1.160 176 D CA -0.150 53.834 54.000 -0.027 0.000 0.911 176 D CB 0.920 41.683 40.800 -0.062 0.000 1.052 176 D HN 0.496 nan 8.370 nan 0.000 0.508 177 E N 1.864 122.116 120.200 0.087 0.000 2.150 177 E HA -0.099 4.251 4.350 0.001 0.000 0.193 177 E C 1.713 178.376 176.600 0.105 0.000 0.985 177 E CA 0.536 57.014 56.400 0.131 0.000 0.814 177 E CB 0.422 30.249 29.700 0.210 0.000 0.752 177 E HN 0.532 nan 8.360 nan 0.000 0.466 178 L N 0.977 122.263 121.223 0.105 0.000 2.093 178 L HA -0.174 4.167 4.340 0.001 0.000 0.208 178 L C 1.982 178.966 176.870 0.190 0.000 1.085 178 L CA 0.850 55.767 54.840 0.128 0.000 0.755 178 L CB -0.125 42.007 42.059 0.121 0.000 0.904 178 L HN 0.084 nan 8.230 nan 0.000 0.435 179 N N -0.313 118.473 118.700 0.144 0.000 2.424 179 N HA 0.012 4.752 4.740 0.001 0.000 0.178 179 N C 1.225 176.714 175.510 -0.034 0.000 1.060 179 N CA 1.039 54.171 53.050 0.138 0.000 0.901 179 N CB 0.502 38.991 38.487 0.002 0.000 0.979 179 N HN 0.352 nan 8.380 nan 0.000 0.451 180 G N 1.565 110.348 108.800 -0.028 0.000 2.182 180 G HA2 -0.239 3.722 3.960 0.001 0.000 0.248 180 G HA3 -0.239 3.722 3.960 0.001 0.000 0.248 180 G C -0.007 174.818 174.900 -0.126 0.000 1.042 180 G CA 0.608 45.686 45.100 -0.036 0.000 0.775 180 G HN 0.459 nan 8.290 nan 0.000 0.501 181 I N -3.108 117.340 120.570 -0.203 0.000 2.934 181 I HA 0.901 5.071 4.170 0.001 0.000 0.306 181 I C -0.157 175.816 176.117 -0.241 0.000 1.110 181 I CA -1.847 59.282 61.300 -0.286 0.000 1.019 181 I CB 2.137 39.822 38.000 -0.525 0.000 1.227 181 I HN 0.041 nan 8.210 nan 0.000 0.434 182 L N 3.218 124.272 121.223 -0.281 0.000 2.325 182 L HA 0.566 4.907 4.340 0.001 0.000 0.279 182 L C -0.688 176.001 176.870 -0.303 0.000 1.054 182 L CA -0.217 54.446 54.840 -0.296 0.000 0.804 182 L CB 1.171 42.971 42.059 -0.431 0.000 1.200 182 L HN 0.638 nan 8.230 nan 0.000 0.436 183 K N 5.565 125.837 120.400 -0.214 0.000 2.323 183 K HA 0.571 4.892 4.320 0.001 0.000 0.259 183 K C -1.375 175.160 176.600 -0.108 0.000 0.947 183 K CA -0.345 55.850 56.287 -0.153 0.000 0.819 183 K CB 1.959 34.411 32.500 -0.080 0.000 1.109 183 K HN 0.435 nan 8.250 nan 0.000 0.429 184 I N 2.559 123.073 120.570 -0.092 0.000 2.406 184 I HA 0.235 4.406 4.170 0.001 0.000 0.290 184 I C -0.425 175.760 176.117 0.113 0.000 0.999 184 I CA -0.747 60.565 61.300 0.020 0.000 1.124 184 I CB 1.471 39.481 38.000 0.016 0.000 1.289 184 I HN 0.457 nan 8.210 nan 0.000 0.441 185 N N 7.955 126.707 118.700 0.086 0.000 2.976 185 N HA 0.216 4.956 4.740 0.001 0.000 0.255 185 N C -2.122 173.397 175.510 0.015 0.000 1.312 185 N CA -1.252 51.830 53.050 0.053 0.000 0.897 185 N CB 1.244 39.743 38.487 0.021 0.000 1.184 185 N HN 0.393 nan 8.380 nan 0.000 0.497 186 P HA -0.013 nan 4.420 nan 0.000 0.225 186 P C 0.827 177.974 177.300 -0.255 0.000 1.156 186 P CA 0.680 63.715 63.100 -0.109 0.000 0.787 186 P CB 0.670 32.258 31.700 -0.187 0.000 0.802 187 L N -0.389 120.680 121.223 -0.257 0.000 2.791 187 L HA 0.235 4.575 4.340 0.001 0.000 0.239 187 L C 2.205 179.013 176.870 -0.104 0.000 1.203 187 L CA -0.198 54.435 54.840 -0.345 0.000 1.002 187 L CB -0.419 41.429 42.059 -0.353 0.000 1.295 187 L HN -0.100 nan 8.230 nan 0.000 0.504 188 I N 0.832 121.367 120.570 -0.058 0.000 2.300 188 I HA -0.349 3.821 4.170 0.001 0.000 0.252 188 I C 1.627 177.779 176.117 0.059 0.000 1.119 188 I CA 1.651 62.956 61.300 0.007 0.000 1.384 188 I CB 0.243 38.244 38.000 0.001 0.000 1.062 188 I HN 0.479 nan 8.210 nan 0.000 0.426 189 N N -0.642 118.111 118.700 0.090 0.000 2.236 189 N HA 0.005 4.745 4.740 0.001 0.000 0.196 189 N C -0.563 175.127 175.510 0.301 0.000 1.114 189 N CA 0.047 53.192 53.050 0.158 0.000 0.859 189 N CB 0.149 38.717 38.487 0.136 0.000 0.982 189 N HN 0.227 nan 8.380 nan 0.000 0.493 190 W N 2.343 123.636 121.300 -0.012 0.000 2.316 190 W HA 0.213 4.873 4.660 0.000 0.000 0.321 190 W C 1.044 177.570 176.519 0.013 0.000 1.203 190 W CA -0.810 56.528 57.345 -0.011 0.000 1.214 190 W CB 0.323 29.761 29.460 -0.037 0.000 1.169 190 W HN -0.161 nan 8.180 nan 0.000 0.561 191 T N -0.261 114.367 114.554 0.123 0.000 2.874 191 T HA 0.172 4.523 4.350 0.001 0.000 0.281 191 T C 0.784 175.567 174.700 0.138 0.000 0.994 191 T CA -0.534 61.631 62.100 0.109 0.000 1.015 191 T CB 0.762 69.654 68.868 0.040 0.000 1.028 191 T HN 0.320 nan 8.240 nan 0.000 0.523 192 F N 1.198 121.170 119.950 0.037 0.000 2.154 192 F HA -0.073 4.454 4.527 0.001 0.000 0.301 192 F C 2.205 178.008 175.800 0.005 0.000 1.087 192 F CA 1.763 59.784 58.000 0.035 0.000 1.274 192 F CB -0.342 38.671 39.000 0.022 0.000 1.009 192 F HN 0.722 nan 8.300 nan 0.000 0.485 193 E N 0.030 120.284 120.200 0.090 0.000 2.051 193 E HA -0.249 4.101 4.350 0.001 0.000 0.192 193 E C 2.225 178.732 176.600 -0.155 0.000 0.991 193 E CA 1.736 58.121 56.400 -0.025 0.000 0.799 193 E CB -0.371 29.327 29.700 -0.003 0.000 0.748 193 E HN 0.534 nan 8.360 nan 0.000 0.449 194 Q N -0.095 119.571 119.800 -0.223 0.000 2.061 194 Q HA -0.161 4.179 4.340 0.001 0.000 0.204 194 Q C 2.287 178.116 176.000 -0.285 0.000 0.984 194 Q CA 1.597 57.125 55.803 -0.458 0.000 0.846 194 Q CB -0.122 28.080 28.738 -0.895 0.000 0.902 194 Q HN 0.174 nan 8.270 nan 0.000 0.421 195 V N 1.327 121.206 119.914 -0.058 0.000 2.287 195 V HA -0.314 3.807 4.120 0.001 0.000 0.248 195 V C 2.635 178.667 176.094 -0.102 0.000 1.053 195 V CA 2.455 64.793 62.300 0.062 0.000 1.027 195 V CB -1.149 30.644 31.823 -0.049 0.000 0.646 195 V HN 0.477 nan 8.190 nan 0.000 0.447 196 K N -0.307 119.892 120.400 -0.335 0.000 2.097 196 K HA -0.207 4.113 4.320 0.001 0.000 0.206 196 K C 2.230 178.749 176.600 -0.135 0.000 1.049 196 K CA 2.164 58.261 56.287 -0.317 0.000 0.933 196 K CB -1.344 30.924 32.500 -0.386 0.000 0.717 196 K HN 0.664 nan 8.250 nan 0.000 0.442 197 Q N -0.737 119.001 119.800 -0.103 0.000 2.084 197 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 197 Q C 2.125 178.128 176.000 0.006 0.000 0.978 197 Q CA 1.894 57.658 55.803 -0.064 0.000 0.844 197 Q CB -1.026 27.648 28.738 -0.106 0.000 0.898 197 Q HN 0.876 nan 8.270 nan 0.000 0.426 198 Y N 0.324 120.607 120.300 -0.029 0.000 2.220 198 Y HA -0.106 4.444 4.550 0.000 0.000 0.291 198 Y C 2.171 178.102 175.900 0.053 0.000 1.129 198 Y CA 1.405 59.544 58.100 0.066 0.000 1.161 198 Y CB 0.132 38.732 38.460 0.234 0.000 0.997 198 Y HN 0.287 nan 8.280 nan 0.000 0.522 199 I N 0.505 121.203 120.570 0.214 0.000 2.151 199 I HA -0.335 3.836 4.170 0.001 0.000 0.243 199 I C 1.846 178.000 176.117 0.062 0.000 1.080 199 I CA 1.729 63.113 61.300 0.141 0.000 1.339 199 I CB -1.212 36.822 38.000 0.056 0.000 1.039 199 I HN 0.321 nan 8.210 nan 0.000 0.409 200 D N 0.929 121.332 120.400 0.005 0.000 2.084 200 D HA -0.095 4.545 4.640 0.001 0.000 0.194 200 D C 2.249 178.531 176.300 -0.030 0.000 0.990 200 D CA 1.661 55.661 54.000 0.001 0.000 0.826 200 D CB -0.118 40.667 40.800 -0.024 0.000 0.971 200 D HN 0.303 nan 8.370 nan 0.000 0.453 201 A N 0.701 123.471 122.820 -0.083 0.000 1.969 201 A HA -0.112 4.208 4.320 0.001 0.000 0.218 201 A C 1.599 179.090 177.584 -0.155 0.000 1.169 201 A CA 1.093 53.058 52.037 -0.119 0.000 0.635 201 A CB -0.173 18.740 19.000 -0.146 0.000 0.810 201 A HN 0.169 nan 8.150 nan 0.000 0.445 202 N N -0.125 118.447 118.700 -0.214 0.000 2.238 202 N HA 0.034 4.775 4.740 0.001 0.000 0.222 202 N C -0.759 174.721 175.510 -0.050 0.000 1.133 202 N CA 0.040 52.975 53.050 -0.192 0.000 0.854 202 N CB 0.076 38.324 38.487 -0.399 0.000 1.041 202 N HN 0.410 nan 8.380 nan 0.000 0.510 203 N N 0.368 119.062 118.700 -0.010 0.000 2.686 203 N HA -0.155 4.585 4.740 0.001 0.000 0.261 203 N C -0.978 174.583 175.510 0.085 0.000 1.001 203 N CA 0.386 53.460 53.050 0.040 0.000 0.764 203 N CB -1.041 37.451 38.487 0.008 0.000 0.898 203 N HN 0.033 nan 8.380 nan 0.000 0.544 204 V N 0.290 120.296 119.914 0.154 0.000 2.498 204 V HA 0.365 4.485 4.120 0.001 0.000 0.279 204 V C -1.641 174.592 176.094 0.232 0.000 1.048 204 V CA -1.483 60.959 62.300 0.236 0.000 0.967 204 V CB 1.273 33.265 31.823 0.282 0.000 0.988 204 V HN 0.106 nan 8.190 nan 0.000 0.473 205 P HA 0.284 nan 4.420 nan 0.000 0.271 205 P C -1.223 176.149 177.300 0.121 0.000 1.220 205 P CA 0.126 63.251 63.100 0.042 0.000 0.768 205 P CB 0.116 31.826 31.700 0.017 0.000 0.848 206 Y N 0.252 120.587 120.300 0.059 0.000 2.633 206 Y HA 0.549 5.099 4.550 0.000 0.000 0.339 206 Y C 0.077 175.997 175.900 0.034 0.000 1.045 206 Y CA -1.748 56.390 58.100 0.064 0.000 1.098 206 Y CB 0.759 39.262 38.460 0.071 0.000 1.296 206 Y HN 0.140 nan 8.280 nan 0.000 0.494 207 N N 1.011 119.862 118.700 0.252 0.000 2.454 207 N HA 0.032 4.772 4.740 0.001 0.000 0.260 207 N C 0.988 176.584 175.510 0.142 0.000 1.218 207 N CA 0.991 54.112 53.050 0.119 0.000 0.904 207 N CB 1.482 40.033 38.487 0.107 0.000 1.065 207 N HN 1.057 nan 8.380 nan 0.000 0.462 208 E N 4.240 124.440 120.200 0.000 0.000 2.204 208 E HA -0.117 4.233 4.350 0.001 0.000 0.195 208 E C 2.062 178.683 176.600 0.036 0.000 0.990 208 E CA 0.932 57.336 56.400 0.006 0.000 0.821 208 E CB -0.578 29.091 29.700 -0.050 0.000 0.750 208 E HN 0.743 nan 8.360 nan 0.000 0.477 209 L N -0.637 120.550 121.223 -0.059 0.000 2.265 209 L HA -0.057 4.283 4.340 0.001 0.000 0.215 209 L C 2.743 179.653 176.870 0.067 0.000 1.117 209 L CA 0.803 55.551 54.840 -0.155 0.000 0.782 209 L CB -0.180 41.514 42.059 -0.609 0.000 0.914 209 L HN 0.319 nan 8.230 nan 0.000 0.441 210 L N -0.389 120.919 121.223 0.141 0.000 2.191 210 L HA -0.225 4.115 4.340 0.001 0.000 0.212 210 L C 1.966 178.946 176.870 0.182 0.000 1.103 210 L CA 1.220 56.180 54.840 0.200 0.000 0.769 210 L CB -0.275 41.910 42.059 0.210 0.000 0.908 210 L HN 0.336 nan 8.230 nan 0.000 0.438 211 D N -0.384 120.129 120.400 0.188 0.000 2.277 211 D HA -0.087 4.553 4.640 0.001 0.000 0.208 211 D C 1.678 178.053 176.300 0.125 0.000 0.962 211 D CA 0.882 54.974 54.000 0.153 0.000 0.865 211 D CB 0.092 40.990 40.800 0.163 0.000 0.939 211 D HN 0.375 nan 8.370 nan 0.000 0.510 212 L N 0.029 121.344 121.223 0.153 0.000 2.672 212 L HA 0.238 4.579 4.340 0.001 0.000 0.236 212 L C 1.579 178.545 176.870 0.160 0.000 1.186 212 L CA 0.086 55.024 54.840 0.163 0.000 0.977 212 L CB -0.038 42.138 42.059 0.194 0.000 1.203 212 L HN 0.117 nan 8.230 nan 0.000 0.448 213 G N -1.719 107.145 108.800 0.107 0.000 2.345 213 G HA2 -0.311 3.650 3.960 0.001 0.000 0.218 213 G HA3 -0.311 3.650 3.960 0.001 0.000 0.218 213 G C 0.170 175.057 174.900 -0.022 0.000 1.058 213 G CA -0.527 44.571 45.100 -0.004 0.000 0.632 213 G HN 0.181 nan 8.290 nan 0.000 0.508 214 Y N 1.139 121.428 120.300 -0.018 0.000 2.903 214 Y HA 0.331 4.882 4.550 0.000 0.000 0.338 214 Y C 1.882 177.779 175.900 -0.006 0.000 1.265 214 Y CA 2.016 60.103 58.100 -0.022 0.000 1.532 214 Y CB 0.310 38.732 38.460 -0.062 0.000 1.293 214 Y HN 0.647 nan 8.280 nan 0.000 0.609 215 R N 0.855 121.423 120.500 0.114 0.000 2.383 215 R HA 0.309 4.650 4.340 0.001 0.000 0.205 215 R C 0.337 176.718 176.300 0.135 0.000 0.875 215 R CA 0.739 56.861 56.100 0.037 0.000 1.039 215 R CB 0.388 30.563 30.300 -0.208 0.000 1.267 215 R HN 0.485 nan 8.270 nan 0.000 0.635 216 S N -0.044 115.748 115.700 0.154 0.000 2.500 216 S HA 0.755 5.225 4.470 0.001 0.000 0.301 216 S C -1.530 173.212 174.600 0.237 0.000 1.092 216 S CA -0.467 57.849 58.200 0.192 0.000 1.030 216 S CB 0.976 64.273 63.200 0.161 0.000 1.031 216 S HN 0.269 nan 8.310 nan 0.000 0.483 217 I N 4.173 124.886 120.570 0.238 0.000 2.410 217 I HA 0.547 4.717 4.170 0.001 0.000 0.286 217 I C 0.776 177.082 176.117 0.315 0.000 1.009 217 I CA -0.014 61.444 61.300 0.263 0.000 1.111 217 I CB 1.592 39.692 38.000 0.166 0.000 1.262 217 I HN 0.763 nan 8.210 nan 0.000 0.443 218 G N 3.791 112.786 108.800 0.326 0.000 3.194 218 G HA2 0.292 4.252 3.960 0.001 0.000 0.160 218 G HA3 0.292 4.252 3.960 0.001 0.000 0.160 218 G C -0.573 174.387 174.900 0.101 0.000 1.267 218 G CA -0.333 44.890 45.100 0.205 0.000 0.962 218 G HN 0.384 nan 8.290 nan 0.000 0.612 219 D N -0.241 120.023 120.400 -0.227 0.000 2.362 219 D HA 0.150 4.791 4.640 0.001 0.000 0.242 219 D C 1.280 177.039 176.300 -0.901 0.000 1.132 219 D CA -0.166 53.445 54.000 -0.649 0.000 0.907 219 D CB 1.025 41.190 40.800 -1.059 0.000 1.195 219 D HN 0.424 nan 8.370 nan 0.000 0.429 220 Y N 0.951 120.544 120.300 -1.177 0.000 2.274 220 Y HA -0.220 4.330 4.550 0.000 0.000 0.290 220 Y C 1.890 177.381 175.900 -0.682 0.000 1.145 220 Y CA 1.742 58.977 58.100 -1.442 0.000 1.203 220 Y CB -0.677 37.148 38.460 -1.057 0.000 0.984 220 Y HN 0.533 nan 8.280 nan 0.000 0.533 221 H N -1.908 116.522 119.070 -1.066 0.000 2.512 221 H HA 0.337 4.894 4.556 0.001 0.000 0.279 221 H C 0.794 175.882 175.328 -0.400 0.000 0.999 221 H CA 0.677 56.279 56.048 -0.742 0.000 1.283 221 H CB -0.352 28.603 29.762 -1.345 0.000 1.421 221 H HN 0.208 nan 8.280 nan 0.000 0.554 222 S N 0.193 115.604 115.700 -0.482 0.000 2.741 222 S HA 0.226 4.697 4.470 0.001 0.000 0.247 222 S C -0.339 174.251 174.600 -0.016 0.000 1.050 222 S CA -0.402 57.700 58.200 -0.164 0.000 1.025 222 S CB 0.526 63.625 63.200 -0.169 0.000 0.897 222 S HN 0.389 nan 8.310 nan 0.000 0.508 223 T N 3.067 117.683 114.554 0.102 0.000 2.906 223 T HA 0.370 4.720 4.350 0.001 0.000 0.302 223 T C -0.551 174.399 174.700 0.416 0.000 1.002 223 T CA -0.727 61.562 62.100 0.316 0.000 0.988 223 T CB 1.249 70.436 68.868 0.532 0.000 0.972 223 T HN 0.056 nan 8.240 nan 0.000 0.447 224 Q N 3.138 123.077 119.800 0.232 0.000 2.205 224 Q HA 0.489 4.830 4.340 0.001 0.000 0.249 224 Q C -2.279 173.609 176.000 -0.187 0.000 0.948 224 Q CA -2.359 53.490 55.803 0.076 0.000 0.895 224 Q CB 1.154 29.919 28.738 0.045 0.000 1.249 224 Q HN 0.350 nan 8.270 nan 0.000 0.458 225 P HA 0.243 nan 4.420 nan 0.000 0.279 225 P C -0.627 176.509 177.300 -0.274 0.000 1.282 225 P CA -0.402 62.285 63.100 -0.690 0.000 0.788 225 P CB 0.714 31.941 31.700 -0.788 0.000 1.139 226 V N -3.660 116.127 119.914 -0.212 0.000 2.914 226 V HA 0.559 4.679 4.120 0.001 0.000 0.314 226 V C 0.287 176.315 176.094 -0.109 0.000 1.084 226 V CA -0.964 61.260 62.300 -0.127 0.000 0.963 226 V CB 1.812 33.571 31.823 -0.108 0.000 1.025 226 V HN 0.383 nan 8.190 nan 0.000 0.432 227 K N 0.959 121.310 120.400 -0.081 0.000 2.918 227 K HA 0.532 4.852 4.320 0.001 0.000 0.318 227 K C 1.759 178.321 176.600 -0.063 0.000 0.995 227 K CA 0.294 56.543 56.287 -0.064 0.000 1.187 227 K CB 0.167 32.638 32.500 -0.048 0.000 1.413 227 K HN 0.903 nan 8.250 nan 0.000 0.556 228 E N 0.458 120.630 120.200 -0.048 0.000 1.999 228 E HA -0.063 4.288 4.350 0.001 0.000 0.194 228 E C 1.646 178.216 176.600 -0.050 0.000 0.995 228 E CA 1.437 57.810 56.400 -0.044 0.000 0.825 228 E CB -1.300 28.382 29.700 -0.031 0.000 0.777 228 E HN 0.683 nan 8.360 nan 0.000 0.459 229 G N 0.260 109.034 108.800 -0.043 0.000 3.424 229 G HA2 0.440 4.400 3.960 0.001 0.000 0.263 229 G HA3 0.440 4.400 3.960 0.001 0.000 0.263 229 G C 0.394 175.265 174.900 -0.049 0.000 1.310 229 G CA 0.908 45.983 45.100 -0.042 0.000 1.089 229 G HN 0.786 nan 8.290 nan 0.000 0.534 230 E N -0.735 119.429 120.200 -0.060 0.000 2.212 230 E HA 0.605 4.956 4.350 0.001 0.000 0.270 230 E C -0.101 176.452 176.600 -0.078 0.000 0.956 230 E CA -0.163 56.199 56.400 -0.064 0.000 0.825 230 E CB 0.381 30.045 29.700 -0.061 0.000 1.167 230 E HN 0.459 nan 8.360 nan 0.000 0.400 231 D N -0.059 120.298 120.400 -0.072 0.000 2.399 231 D HA 0.253 4.894 4.640 0.001 0.000 0.241 231 D C 1.039 177.285 176.300 -0.090 0.000 1.133 231 D CA 0.368 54.323 54.000 -0.075 0.000 0.890 231 D CB 0.261 41.024 40.800 -0.061 0.000 1.201 231 D HN 0.750 nan 8.370 nan 0.000 0.432 232 E N -0.557 119.574 120.200 -0.114 0.000 2.209 232 E HA -0.237 4.114 4.350 0.001 0.000 0.196 232 E C 1.878 178.447 176.600 -0.052 0.000 0.993 232 E CA 1.144 57.452 56.400 -0.154 0.000 0.819 232 E CB 0.088 29.656 29.700 -0.220 0.000 0.745 232 E HN 0.500 nan 8.360 nan 0.000 0.477 233 R N 0.255 120.750 120.500 -0.009 0.000 2.397 233 R HA 0.276 4.616 4.340 0.001 0.000 0.241 233 R C 0.489 176.818 176.300 0.047 0.000 0.914 233 R CA 0.443 56.570 56.100 0.045 0.000 1.071 233 R CB 0.461 30.799 30.300 0.064 0.000 1.116 233 R HN 0.169 nan 8.270 nan 0.000 0.524 234 A N 0.487 123.309 122.820 0.004 0.000 2.958 234 A HA 0.277 4.598 4.320 0.001 0.000 0.247 234 A C 0.691 178.295 177.584 0.034 0.000 1.679 234 A CA 0.477 52.515 52.037 0.001 0.000 1.345 234 A CB -0.469 18.505 19.000 -0.043 0.000 1.013 234 A HN 0.396 nan 8.150 nan 0.000 0.641 235 G N 0.259 109.108 108.800 0.082 0.000 4.802 235 G HA2 0.334 4.294 3.960 0.001 0.000 0.238 235 G HA3 0.334 4.294 3.960 0.001 0.000 0.238 235 G C 0.161 175.148 174.900 0.146 0.000 0.974 235 G CA -0.205 44.948 45.100 0.089 0.000 0.798 235 G HN 0.641 nan 8.290 nan 0.000 0.301 236 R N -1.358 119.256 120.500 0.189 0.000 2.499 236 R HA 0.389 4.729 4.340 0.001 0.000 0.252 236 R C -0.963 175.489 176.300 0.253 0.000 1.309 236 R CA -0.881 55.335 56.100 0.193 0.000 1.425 236 R CB -0.372 30.034 30.300 0.177 0.000 1.392 236 R HN 0.169 nan 8.270 nan 0.000 0.766 246 G N 1.026 109.919 108.800 0.156 0.000 2.697 246 G HA2 -0.192 3.769 3.960 0.001 0.000 0.200 246 G HA3 -0.192 3.769 3.960 0.001 0.000 0.200 246 G C 0.582 175.543 174.900 0.101 0.000 1.106 246 G CA 0.505 45.716 45.100 0.186 0.000 0.748 246 G HN 0.908 nan 8.290 nan 0.000 0.503 247 I N 2.151 122.658 120.570 -0.106 0.000 2.335 247 I HA -0.022 4.149 4.170 0.001 0.000 0.251 247 I C 2.219 178.219 176.117 -0.195 0.000 1.129 247 I CA 2.445 63.618 61.300 -0.211 0.000 1.402 247 I CB -0.046 37.755 38.000 -0.332 0.000 1.069 247 I HN 0.595 nan 8.210 nan 0.000 0.424 248 H N -1.492 117.651 119.070 0.121 0.000 2.740 248 H HA 0.378 4.934 4.556 0.001 0.000 0.265 248 H C 1.071 176.459 175.328 0.100 0.000 0.978 248 H CA 0.764 56.872 56.048 0.101 0.000 1.198 248 H CB -0.236 29.574 29.762 0.080 0.000 1.467 248 H HN 0.424 nan 8.280 nan 0.000 0.511 249 E N 1.877 122.210 120.200 0.223 0.000 2.411 249 E HA 0.529 4.879 4.350 0.001 0.000 0.228 249 E C 1.438 178.133 176.600 0.157 0.000 1.169 249 E CA 0.271 56.769 56.400 0.163 0.000 1.421 249 E CB -0.222 29.564 29.700 0.143 0.000 1.333 249 E HN 0.544 nan 8.360 nan 0.000 0.434 250 A N -0.039 122.903 122.820 0.203 0.000 2.168 250 A HA 0.255 4.576 4.320 0.001 0.000 0.215 250 A C 2.674 180.390 177.584 0.221 0.000 1.152 250 A CA 1.637 53.856 52.037 0.302 0.000 0.716 250 A CB -0.526 18.633 19.000 0.265 0.000 0.794 250 A HN 0.867 nan 8.150 nan 0.000 0.465 251 S N 1.383 117.153 115.700 0.117 0.000 2.400 251 S HA -0.246 4.224 4.470 0.001 0.000 0.232 251 S C 2.069 176.670 174.600 0.002 0.000 1.025 251 S CA 1.615 59.854 58.200 0.066 0.000 0.993 251 S CB -0.496 62.734 63.200 0.051 0.000 0.808 251 S HN 0.798 nan 8.310 nan 0.000 0.478 252 R N -0.794 119.641 120.500 -0.108 0.000 2.189 252 R HA 0.070 4.410 4.340 0.001 0.000 0.218 252 R C 0.429 176.550 176.300 -0.299 0.000 1.074 252 R CA 1.089 57.034 56.100 -0.259 0.000 0.991 252 R CB -0.615 29.445 30.300 -0.400 0.000 0.883 252 R HN 0.421 nan 8.270 nan 0.000 0.457 253 F N 1.584 121.591 119.950 0.094 0.000 2.676 253 F HA 0.378 4.905 4.527 0.000 0.000 0.300 253 F C 2.102 177.965 175.800 0.105 0.000 1.160 253 F CA -0.264 57.819 58.000 0.138 0.000 1.401 253 F CB 0.085 39.195 39.000 0.184 0.000 1.037 253 F HN 0.104 nan 8.300 nan 0.000 0.522 254 A N 0.793 123.693 122.820 0.134 0.000 1.927 254 A HA -0.316 4.005 4.320 0.001 0.000 0.220 254 A C 2.360 179.949 177.584 0.008 0.000 1.185 254 A CA 2.172 54.248 52.037 0.066 0.000 0.639 254 A CB -0.797 18.214 19.000 0.018 0.000 0.820 254 A HN 0.592 nan 8.150 nan 0.000 0.451 255 Q N -2.209 117.542 119.800 -0.082 0.000 2.291 255 Q HA -0.129 4.212 4.340 0.001 0.000 0.206 255 Q C 1.487 177.295 176.000 -0.321 0.000 0.976 255 Q CA 1.773 57.431 55.803 -0.242 0.000 0.875 255 Q CB -0.465 28.044 28.738 -0.383 0.000 0.927 255 Q HN 0.588 nan 8.270 nan 0.000 0.450 256 F N 0.339 120.245 119.950 -0.073 0.000 2.530 256 F HA 0.215 4.742 4.527 0.000 0.000 0.292 256 F C 1.698 177.465 175.800 -0.056 0.000 1.109 256 F CA 0.366 58.303 58.000 -0.105 0.000 1.450 256 F CB 0.270 39.079 39.000 -0.318 0.000 1.114 256 F HN -0.026 nan 8.300 nan 0.000 0.560 257 L N 0.133 121.419 121.223 0.105 0.000 2.416 257 L HA 0.020 4.360 4.340 0.001 0.000 0.216 257 L C 1.709 178.576 176.870 -0.005 0.000 1.098 257 L CA 0.338 55.136 54.840 -0.070 0.000 0.840 257 L CB -0.482 41.513 42.059 -0.105 0.000 0.981 257 L HN 0.065 nan 8.230 nan 0.000 0.462 258 K N 0.315 120.728 120.400 0.021 0.000 2.668 258 K HA 0.021 4.342 4.320 0.001 0.000 0.204 258 K C 0.361 176.979 176.600 0.030 0.000 1.016 258 K CA 0.129 56.431 56.287 0.025 0.000 1.131 258 K CB -0.028 32.472 32.500 -0.000 0.000 0.891 258 K HN 0.233 nan 8.250 nan 0.000 0.499 259 Q N 0.000 119.831 119.800 0.052 0.000 2.315 259 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 259 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 259 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 259 Q HN 0.000 nan 8.270 nan 0.000 0.481