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 2a96_1_D DATA FIRST_RESID 23 DATA SEQUENCE MQPFHSPEES VNSQFYLPPP PGNDDPAFRY DKEAYFKGYA IKGSPRWKQA DATA SEQUENCE AEDADISVEN IARIFSPVVG AKISPKDTPE TWNMLQNLLK VGGYYATASA DATA SEQUENCE KKYYMRTRPF VLFNHSTcRP EDENTLRKDG SYPSGHTAYS TLLALVLSQA DATA SEQUENCE RPERAQELAR RGWEFGQSRV IcGAHWQSDV DAGRYVGAVE FARLQTIPAF DATA SEQUENCE QKSLAKVREE LNDKNNLLS 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.260 176.300 -0.067 0.000 1.140 23 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 23 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 24 Q N 5.037 124.778 119.800 -0.099 0.000 2.289 24 Q HA 0.730 5.059 4.340 -0.018 0.000 0.270 24 Q C -2.660 173.250 176.000 -0.149 0.000 1.038 24 Q CA -1.691 54.066 55.803 -0.078 0.000 0.812 24 Q CB 2.607 31.333 28.738 -0.021 0.000 1.300 24 Q HN 0.458 nan 8.270 nan 0.000 0.427 25 P HA -0.070 nan 4.420 nan 0.000 0.263 25 P C -0.115 177.134 177.300 -0.084 0.000 1.175 25 P CA 0.278 63.281 63.100 -0.161 0.000 0.761 25 P CB 0.250 31.977 31.700 0.045 0.000 0.794 26 F N 1.434 121.373 119.950 -0.020 0.000 2.236 26 F HA -0.134 4.384 4.527 -0.016 0.000 0.302 26 F C 1.594 177.466 175.800 0.120 0.000 1.073 26 F CA 1.744 59.776 58.000 0.054 0.000 1.336 26 F CB -0.949 38.102 39.000 0.086 0.000 1.040 26 F HN 0.515 nan 8.300 nan 0.000 0.507 27 H N -4.522 114.719 119.070 0.285 0.000 2.981 27 H HA 0.536 5.083 4.556 -0.015 0.000 0.327 27 H C -0.425 175.018 175.328 0.191 0.000 1.342 27 H CA -1.531 54.634 56.048 0.195 0.000 1.123 27 H CB 0.417 30.273 29.762 0.156 0.000 1.851 27 H HN -0.181 nan 8.280 nan 0.000 0.531 28 S N -0.054 115.839 115.700 0.322 0.000 2.632 28 S HA 0.282 4.741 4.470 -0.018 0.000 0.267 28 S C -1.813 172.762 174.600 -0.042 0.000 1.276 28 S CA -0.943 57.306 58.200 0.083 0.000 0.998 28 S CB 1.439 64.649 63.200 0.016 0.000 0.953 28 S HN 0.600 nan 8.310 nan 0.000 0.547 29 P HA -0.161 nan 4.420 nan 0.000 0.216 29 P C 0.906 178.101 177.300 -0.174 0.000 1.157 29 P CA 1.522 64.245 63.100 -0.629 0.000 0.880 29 P CB -0.112 31.226 31.700 -0.603 0.000 0.791 30 E N -0.672 119.454 120.200 -0.124 0.000 2.331 30 E HA -0.166 4.173 4.350 -0.018 0.000 0.199 30 E C 1.519 178.077 176.600 -0.069 0.000 1.008 30 E CA 0.827 57.184 56.400 -0.071 0.000 0.843 30 E CB -0.750 28.915 29.700 -0.059 0.000 0.761 30 E HN 0.318 nan 8.360 nan 0.000 0.507 31 E N 0.182 120.337 120.200 -0.074 0.000 2.489 31 E HA 0.145 4.484 4.350 -0.018 0.000 0.193 31 E C -0.144 176.225 176.600 -0.385 0.000 1.057 31 E CA 0.079 56.355 56.400 -0.208 0.000 0.866 31 E CB 0.325 29.893 29.700 -0.219 0.000 0.916 31 E HN 0.012 nan 8.360 nan 0.000 0.500 32 S N 0.195 115.812 115.700 -0.139 0.000 2.586 32 S HA 0.247 4.707 4.470 -0.018 0.000 0.274 32 S C 0.220 174.821 174.600 0.002 0.000 1.281 32 S CA -0.562 57.629 58.200 -0.014 0.000 1.035 32 S CB 1.827 65.166 63.200 0.232 0.000 0.962 32 S HN -0.111 nan 8.310 nan 0.000 0.512 33 V N 4.284 124.221 119.914 0.039 0.000 2.585 33 V HA 0.047 4.156 4.120 -0.018 0.000 0.296 33 V C 0.913 177.138 176.094 0.218 0.000 1.035 33 V CA -0.527 61.830 62.300 0.093 0.000 1.084 33 V CB 0.213 32.082 31.823 0.077 0.000 0.953 33 V HN 0.772 nan 8.190 nan 0.000 0.483 34 N N 3.595 122.386 118.700 0.151 0.000 2.423 34 N HA -0.051 4.678 4.740 -0.018 0.000 0.275 34 N C 1.434 176.997 175.510 0.089 0.000 1.283 34 N CA 0.734 53.854 53.050 0.116 0.000 0.932 34 N CB 1.025 39.552 38.487 0.066 0.000 1.185 34 N HN 0.863 nan 8.380 nan 0.000 0.483 35 S N 2.685 118.339 115.700 -0.076 0.000 2.423 35 S HA -0.161 4.298 4.470 -0.018 0.000 0.231 35 S C 1.483 175.822 174.600 -0.435 0.000 1.014 35 S CA 0.520 58.385 58.200 -0.558 0.000 0.965 35 S CB -0.069 62.979 63.200 -0.253 0.000 0.785 35 S HN 0.634 nan 8.310 nan 0.000 0.495 36 Q N 0.177 119.882 119.800 -0.159 0.000 2.291 36 Q HA -0.031 4.298 4.340 -0.018 0.000 0.205 36 Q C 1.538 177.467 176.000 -0.118 0.000 0.970 36 Q CA 0.941 56.656 55.803 -0.147 0.000 0.876 36 Q CB -0.301 28.274 28.738 -0.273 0.000 0.935 36 Q HN 0.682 nan 8.270 nan 0.000 0.455 37 F N 0.354 120.202 119.950 -0.170 0.000 2.317 37 F HA -0.132 4.388 4.527 -0.011 0.000 0.293 37 F C 1.694 177.523 175.800 0.048 0.000 1.085 37 F CA 1.112 59.082 58.000 -0.051 0.000 1.390 37 F CB -0.193 38.820 39.000 0.022 0.000 1.077 37 F HN 0.171 nan 8.300 nan 0.000 0.517 38 Y N -0.740 119.743 120.300 0.306 0.000 2.509 38 Y HA 0.396 4.936 4.550 -0.017 0.000 0.270 38 Y C 0.150 176.141 175.900 0.153 0.000 1.103 38 Y CA -0.640 57.606 58.100 0.242 0.000 1.278 38 Y CB -0.922 37.744 38.460 0.344 0.000 1.087 38 Y HN -0.180 nan 8.280 nan 0.000 0.542 39 L N 4.191 125.356 121.223 -0.097 0.000 2.395 39 L HA 0.331 4.660 4.340 -0.018 0.000 0.269 39 L C -1.879 175.036 176.870 0.074 0.000 1.133 39 L CA -2.106 52.749 54.840 0.025 0.000 0.812 39 L CB 0.796 42.812 42.059 -0.071 0.000 1.125 39 L HN 0.051 nan 8.230 nan 0.000 0.452 40 P HA 0.306 nan 4.420 nan 0.000 0.277 40 P C -2.733 174.579 177.300 0.019 0.000 1.271 40 P CA -1.580 61.547 63.100 0.045 0.000 0.795 40 P CB 0.045 31.757 31.700 0.020 0.000 1.101 41 P HA 0.239 nan 4.420 nan 0.000 0.274 41 P C -2.334 174.591 177.300 -0.625 0.000 1.237 41 P CA -1.615 61.240 63.100 -0.408 0.000 0.793 41 P CB -0.858 30.744 31.700 -0.163 0.000 0.977 42 P HA 0.220 nan 4.420 nan 0.000 0.272 42 P C -2.440 174.496 177.300 -0.607 0.000 1.230 42 P CA -1.306 61.095 63.100 -1.165 0.000 0.788 42 P CB -1.226 29.609 31.700 -1.442 0.000 0.949 43 P HA 0.103 nan 4.420 nan 0.000 0.266 43 P C 0.594 177.635 177.300 -0.431 0.000 1.195 43 P CA 0.458 63.379 63.100 -0.299 0.000 0.768 43 P CB 0.110 31.728 31.700 -0.136 0.000 0.838 44 G N 1.473 110.087 108.800 -0.310 0.000 2.580 44 G HA2 -0.022 3.928 3.960 -0.018 0.000 0.278 44 G HA3 -0.022 3.928 3.960 -0.018 0.000 0.278 44 G C 0.999 175.675 174.900 -0.374 0.000 1.212 44 G CA -0.476 44.417 45.100 -0.344 0.000 0.939 44 G HN 0.545 nan 8.290 nan 0.000 0.513 45 N N -0.422 118.072 118.700 -0.343 0.000 2.149 45 N HA -0.120 4.609 4.740 -0.018 0.000 0.188 45 N C 0.514 176.072 175.510 0.080 0.000 1.019 45 N CA 1.266 54.213 53.050 -0.172 0.000 0.857 45 N CB 0.070 38.482 38.487 -0.126 0.000 0.997 45 N HN 0.435 nan 8.380 nan 0.000 0.426 46 D N 0.548 120.955 120.400 0.012 0.000 2.388 46 D HA 0.040 4.669 4.640 -0.018 0.000 0.221 46 D C -0.469 175.855 176.300 0.040 0.000 1.133 46 D CA -0.010 54.015 54.000 0.041 0.000 0.831 46 D CB -0.051 40.756 40.800 0.011 0.000 0.962 46 D HN 0.259 nan 8.370 nan 0.000 0.502 47 D N 1.022 121.450 120.400 0.047 0.000 2.264 47 D HA 0.088 4.717 4.640 -0.018 0.000 0.250 47 D C -1.613 174.739 176.300 0.086 0.000 1.113 47 D CA -2.004 52.020 54.000 0.040 0.000 0.871 47 D CB 2.556 43.355 40.800 -0.003 0.000 1.167 47 D HN -0.177 nan 8.370 nan 0.000 0.447 48 P HA -0.130 nan 4.420 nan 0.000 0.218 48 P C 0.783 178.157 177.300 0.123 0.000 1.146 48 P CA 1.264 64.410 63.100 0.077 0.000 0.813 48 P CB 0.254 31.984 31.700 0.049 0.000 0.778 49 A N -1.716 121.184 122.820 0.133 0.000 2.014 49 A HA -0.147 4.163 4.320 -0.018 0.000 0.218 49 A C 1.945 179.659 177.584 0.218 0.000 1.163 49 A CA 0.900 53.058 52.037 0.202 0.000 0.652 49 A CB -1.569 17.520 19.000 0.148 0.000 0.808 49 A HN 0.138 nan 8.150 nan 0.000 0.449 50 F N 0.498 120.428 119.950 -0.033 0.000 2.367 50 F HA 0.036 4.553 4.527 -0.018 0.000 0.298 50 F C 2.185 177.970 175.800 -0.026 0.000 1.094 50 F CA 1.014 58.934 58.000 -0.133 0.000 1.409 50 F CB -0.242 38.622 39.000 -0.226 0.000 1.064 50 F HN 0.187 nan 8.300 nan 0.000 0.528 51 R N -0.837 119.667 120.500 0.006 0.000 2.075 51 R HA -0.233 4.096 4.340 -0.018 0.000 0.232 51 R C 2.254 178.605 176.300 0.084 0.000 1.126 51 R CA 1.716 57.805 56.100 -0.017 0.000 0.963 51 R CB -1.049 29.286 30.300 0.059 0.000 0.858 51 R HN 0.410 nan 8.270 nan 0.000 0.435 52 Y N 2.126 122.435 120.300 0.016 0.000 2.200 52 Y HA -0.170 4.369 4.550 -0.018 0.000 0.290 52 Y C 1.640 177.604 175.900 0.107 0.000 1.137 52 Y CA 1.466 59.607 58.100 0.068 0.000 1.163 52 Y CB -0.521 37.987 38.460 0.080 0.000 0.988 52 Y HN 0.069 nan 8.280 nan 0.000 0.518 53 D N 0.307 120.671 120.400 -0.059 0.000 2.123 53 D HA -0.174 4.455 4.640 -0.018 0.000 0.196 53 D C 2.053 178.473 176.300 0.200 0.000 0.992 53 D CA 1.653 55.654 54.000 0.001 0.000 0.833 53 D CB -0.085 40.776 40.800 0.101 0.000 0.954 53 D HN 0.425 nan 8.370 nan 0.000 0.455 54 K N 0.469 120.894 120.400 0.042 0.000 2.062 54 K HA -0.071 4.238 4.320 -0.018 0.000 0.205 54 K C 2.133 178.935 176.600 0.337 0.000 1.051 54 K CA 0.744 57.162 56.287 0.218 0.000 0.941 54 K CB 0.019 32.554 32.500 0.059 0.000 0.719 54 K HN 0.187 nan 8.250 nan 0.000 0.440 55 E N 0.601 120.962 120.200 0.267 0.000 2.077 55 E HA -0.168 4.171 4.350 -0.018 0.000 0.193 55 E C 2.037 178.803 176.600 0.276 0.000 0.989 55 E CA 0.995 57.575 56.400 0.301 0.000 0.800 55 E CB -0.069 29.780 29.700 0.249 0.000 0.746 55 E HN 0.313 nan 8.360 nan 0.000 0.452 56 A N 0.794 123.739 122.820 0.208 0.000 1.902 56 A HA -0.218 4.091 4.320 -0.018 0.000 0.217 56 A C 2.027 179.683 177.584 0.119 0.000 1.181 56 A CA 1.369 53.490 52.037 0.139 0.000 0.623 56 A CB -0.808 18.166 19.000 -0.042 0.000 0.818 56 A HN 0.437 nan 8.150 nan 0.000 0.443 57 Y N -0.532 119.763 120.300 -0.008 0.000 2.128 57 Y HA -0.250 4.289 4.550 -0.018 0.000 0.284 57 Y C 1.834 177.608 175.900 -0.210 0.000 1.154 57 Y CA 2.154 60.157 58.100 -0.163 0.000 1.149 57 Y CB -0.403 37.869 38.460 -0.313 0.000 0.976 57 Y HN 0.262 nan 8.280 nan 0.000 0.505 58 F N 0.422 120.398 119.950 0.042 0.000 2.325 58 F HA -0.092 4.425 4.527 -0.018 0.000 0.299 58 F C 2.118 177.915 175.800 -0.006 0.000 1.090 58 F CA 0.999 58.980 58.000 -0.030 0.000 1.392 58 F CB -0.345 38.668 39.000 0.022 0.000 1.053 58 F HN -0.061 nan 8.300 nan 0.000 0.521 59 K N 0.039 120.538 120.400 0.164 0.000 2.211 59 K HA 0.008 4.317 4.320 -0.018 0.000 0.203 59 K C 2.348 178.986 176.600 0.063 0.000 1.050 59 K CA 1.080 57.438 56.287 0.118 0.000 0.945 59 K CB -1.044 31.531 32.500 0.125 0.000 0.732 59 K HN 0.359 nan 8.250 nan 0.000 0.451 60 G N -0.480 108.326 108.800 0.010 0.000 2.411 60 G HA2 -0.245 3.704 3.960 -0.018 0.000 0.213 60 G HA3 -0.245 3.704 3.960 -0.018 0.000 0.213 60 G C 1.528 176.431 174.900 0.004 0.000 1.166 60 G CA 0.076 45.180 45.100 0.006 0.000 0.802 60 G HN 0.220 nan 8.290 nan 0.000 0.533 61 Y N 2.171 122.317 120.300 -0.256 0.000 2.256 61 Y HA -0.027 4.512 4.550 -0.018 0.000 0.288 61 Y C 2.834 178.638 175.900 -0.160 0.000 1.155 61 Y CA 0.927 58.882 58.100 -0.243 0.000 1.203 61 Y CB -0.167 38.095 38.460 -0.330 0.000 0.980 61 Y HN 0.245 nan 8.280 nan 0.000 0.530 62 A N 0.476 123.283 122.820 -0.023 0.000 1.969 62 A HA -0.115 4.194 4.320 -0.018 0.000 0.218 62 A C 1.957 179.452 177.584 -0.150 0.000 1.169 62 A CA 1.563 53.557 52.037 -0.071 0.000 0.635 62 A CB -1.317 17.695 19.000 0.020 0.000 0.810 62 A HN 0.628 nan 8.150 nan 0.000 0.445 63 I N -3.244 117.254 120.570 -0.120 0.000 3.806 63 I HA 0.250 4.410 4.170 -0.018 0.000 0.321 63 I C 0.464 176.417 176.117 -0.273 0.000 1.315 63 I CA -0.326 60.907 61.300 -0.110 0.000 1.148 63 I CB -0.323 37.687 38.000 0.017 0.000 1.028 63 I HN -0.018 nan 8.210 nan 0.000 0.415 64 K N 2.553 122.583 120.400 -0.617 0.000 2.402 64 K HA 0.223 4.532 4.320 -0.018 0.000 0.279 64 K C 1.166 177.152 176.600 -1.024 0.000 1.082 64 K CA 1.245 56.680 56.287 -1.419 0.000 1.080 64 K CB -0.038 31.679 32.500 -1.304 0.000 0.899 64 K HN 0.640 nan 8.250 nan 0.000 0.469 65 G N 2.179 110.432 108.800 -0.912 0.000 2.201 65 G HA2 -0.265 3.684 3.960 -0.018 0.000 0.212 65 G HA3 -0.265 3.684 3.960 -0.018 0.000 0.212 65 G C 0.040 174.906 174.900 -0.057 0.000 0.994 65 G CA 0.125 45.016 45.100 -0.348 0.000 0.644 65 G HN 0.765 nan 8.290 nan 0.000 0.508 66 S N 0.279 115.986 115.700 0.011 0.000 2.661 66 S HA 0.678 5.138 4.470 -0.018 0.000 0.265 66 S C -0.887 173.788 174.600 0.125 0.000 1.225 66 S CA -0.407 57.827 58.200 0.056 0.000 0.986 66 S CB 1.953 65.178 63.200 0.042 0.000 1.008 66 S HN -0.031 nan 8.310 nan 0.000 0.565 67 P HA 0.003 nan 4.420 nan 0.000 0.216 67 P C 1.640 178.981 177.300 0.067 0.000 1.153 67 P CA 0.832 63.970 63.100 0.064 0.000 0.848 67 P CB 0.014 31.736 31.700 0.036 0.000 0.787 68 R N -1.224 119.321 120.500 0.075 0.000 2.096 68 R HA -0.143 4.186 4.340 -0.018 0.000 0.235 68 R C 1.992 178.330 176.300 0.064 0.000 1.127 68 R CA 1.400 57.535 56.100 0.058 0.000 0.968 68 R CB -1.579 28.761 30.300 0.066 0.000 0.861 68 R HN 0.191 nan 8.270 nan 0.000 0.440 69 W N 1.217 122.485 121.300 -0.052 0.000 2.402 69 W HA -0.071 4.579 4.660 -0.017 0.000 0.286 69 W C 1.959 178.439 176.519 -0.066 0.000 1.221 69 W CA 1.719 59.022 57.345 -0.069 0.000 1.257 69 W CB -0.092 29.317 29.460 -0.085 0.000 1.120 69 W HN 0.108 nan 8.180 nan 0.000 0.551 70 K N 0.262 120.705 120.400 0.072 0.000 2.057 70 K HA -0.270 4.039 4.320 -0.018 0.000 0.206 70 K C 2.111 178.622 176.600 -0.149 0.000 1.050 70 K CA 1.766 58.031 56.287 -0.037 0.000 0.935 70 K CB -0.500 32.028 32.500 0.047 0.000 0.715 70 K HN 0.282 nan 8.250 nan 0.000 0.439 71 Q N 0.139 119.873 119.800 -0.111 0.000 2.084 71 Q HA -0.155 4.174 4.340 -0.018 0.000 0.202 71 Q C 1.875 177.748 176.000 -0.210 0.000 0.978 71 Q CA 1.541 57.271 55.803 -0.122 0.000 0.844 71 Q CB -0.196 28.497 28.738 -0.074 0.000 0.898 71 Q HN 0.415 nan 8.270 nan 0.000 0.426 72 A N 0.723 123.374 122.820 -0.282 0.000 1.940 72 A HA -0.128 4.181 4.320 -0.018 0.000 0.219 72 A C 2.235 179.560 177.584 -0.431 0.000 1.176 72 A CA 1.714 53.530 52.037 -0.369 0.000 0.631 72 A CB -0.830 17.920 19.000 -0.417 0.000 0.814 72 A HN 0.572 nan 8.150 nan 0.000 0.446 73 A N -0.455 122.059 122.820 -0.509 0.000 1.929 73 A HA -0.081 4.228 4.320 -0.018 0.000 0.216 73 A C 1.894 179.324 177.584 -0.256 0.000 1.176 73 A CA 1.472 53.240 52.037 -0.448 0.000 0.628 73 A CB -0.368 18.315 19.000 -0.527 0.000 0.816 73 A HN 0.615 nan 8.150 nan 0.000 0.444 74 E N -0.159 119.918 120.200 -0.205 0.000 2.152 74 E HA -0.128 4.211 4.350 -0.018 0.000 0.192 74 E C 1.024 177.565 176.600 -0.097 0.000 0.983 74 E CA 0.901 57.233 56.400 -0.113 0.000 0.818 74 E CB -0.076 29.578 29.700 -0.077 0.000 0.758 74 E HN 0.464 nan 8.360 nan 0.000 0.467 75 D N 0.429 120.709 120.400 -0.200 0.000 2.264 75 D HA -0.069 4.561 4.640 -0.018 0.000 0.208 75 D C 1.702 177.808 176.300 -0.322 0.000 0.966 75 D CA 0.755 54.541 54.000 -0.356 0.000 0.864 75 D CB -0.058 40.303 40.800 -0.732 0.000 0.933 75 D HN 0.146 nan 8.370 nan 0.000 0.499 76 A N 0.515 123.216 122.820 -0.199 0.000 2.015 76 A HA -0.122 4.187 4.320 -0.018 0.000 0.219 76 A C 1.067 178.691 177.584 0.068 0.000 1.163 76 A CA 0.588 52.587 52.037 -0.064 0.000 0.646 76 A CB -0.149 18.775 19.000 -0.128 0.000 0.806 76 A HN 0.044 nan 8.150 nan 0.000 0.448 77 D N 0.447 120.872 120.400 0.042 0.000 2.352 77 D HA 0.250 4.880 4.640 -0.018 0.000 0.245 77 D C 0.829 177.197 176.300 0.114 0.000 1.224 77 D CA -0.405 53.636 54.000 0.068 0.000 0.879 77 D CB 0.153 40.978 40.800 0.041 0.000 1.057 77 D HN 0.460 nan 8.370 nan 0.000 0.491 78 I N 1.054 121.670 120.570 0.076 0.000 3.810 78 I HA 0.152 4.311 4.170 -0.018 0.000 0.322 78 I C 0.424 176.548 176.117 0.012 0.000 1.288 78 I CA -0.652 60.680 61.300 0.054 0.000 1.143 78 I CB -0.440 37.473 38.000 -0.144 0.000 1.012 78 I HN 0.157 nan 8.210 nan 0.000 0.423 79 S N 0.518 116.231 115.700 0.021 0.000 2.560 79 S HA 0.047 4.507 4.470 -0.018 0.000 0.284 79 S C 1.232 175.813 174.600 -0.032 0.000 1.327 79 S CA -0.088 58.110 58.200 -0.004 0.000 1.055 79 S CB 1.993 65.209 63.200 0.028 0.000 0.868 79 S HN 0.244 nan 8.310 nan 0.000 0.506 80 V N 2.237 122.079 119.914 -0.120 0.000 2.453 80 V HA -0.207 3.903 4.120 -0.018 0.000 0.252 80 V C 2.252 178.195 176.094 -0.252 0.000 1.068 80 V CA 2.627 64.747 62.300 -0.301 0.000 1.070 80 V CB -1.044 30.416 31.823 -0.604 0.000 0.664 80 V HN 0.972 nan 8.190 nan 0.000 0.461 81 E N 0.481 120.673 120.200 -0.014 0.000 2.051 81 E HA -0.218 4.121 4.350 -0.018 0.000 0.192 81 E C 2.071 178.741 176.600 0.116 0.000 0.991 81 E CA 1.874 58.374 56.400 0.167 0.000 0.799 81 E CB -0.499 29.316 29.700 0.192 0.000 0.748 81 E HN 0.734 nan 8.360 nan 0.000 0.449 82 N N -0.172 118.577 118.700 0.082 0.000 2.188 82 N HA -0.088 4.641 4.740 -0.018 0.000 0.184 82 N C 1.416 176.992 175.510 0.110 0.000 1.018 82 N CA 0.774 53.879 53.050 0.092 0.000 0.858 82 N CB 0.016 38.557 38.487 0.089 0.000 0.989 82 N HN 0.043 nan 8.380 nan 0.000 0.426 83 I N 0.639 121.269 120.570 0.100 0.000 2.315 83 I HA -0.139 4.020 4.170 -0.018 0.000 0.248 83 I C 2.176 178.394 176.117 0.168 0.000 1.117 83 I CA 0.993 62.380 61.300 0.145 0.000 1.404 83 I CB -1.587 36.459 38.000 0.076 0.000 1.071 83 I HN 0.162 nan 8.210 nan 0.000 0.419 84 A N 0.814 123.681 122.820 0.077 0.000 1.873 84 A HA -0.215 4.094 4.320 -0.018 0.000 0.215 84 A C 2.555 180.232 177.584 0.155 0.000 1.186 84 A CA 1.455 53.568 52.037 0.127 0.000 0.616 84 A CB -0.649 18.466 19.000 0.192 0.000 0.823 84 A HN 0.307 nan 8.150 nan 0.000 0.442 85 R N -0.179 120.400 120.500 0.132 0.000 2.083 85 R HA -0.133 4.197 4.340 -0.018 0.000 0.237 85 R C 1.976 178.309 176.300 0.056 0.000 1.137 85 R CA 1.976 58.133 56.100 0.096 0.000 0.951 85 R CB -0.426 29.923 30.300 0.081 0.000 0.851 85 R HN 0.568 nan 8.270 nan 0.000 0.434 86 I N -0.192 120.399 120.570 0.036 0.000 2.202 86 I HA -0.257 3.902 4.170 -0.018 0.000 0.242 86 I C 1.747 177.737 176.117 -0.211 0.000 1.091 86 I CA 1.349 62.591 61.300 -0.096 0.000 1.368 86 I CB -0.210 37.706 38.000 -0.140 0.000 1.058 86 I HN 0.127 nan 8.210 nan 0.000 0.410 87 F N 0.277 120.213 119.950 -0.024 0.000 2.512 87 F HA -0.035 4.482 4.527 -0.016 0.000 0.296 87 F C 2.640 178.433 175.800 -0.012 0.000 1.110 87 F CA 0.508 58.484 58.000 -0.041 0.000 1.446 87 F CB -0.435 38.507 39.000 -0.096 0.000 1.092 87 F HN -0.094 nan 8.300 nan 0.000 0.554 88 S N 0.934 116.727 115.700 0.155 0.000 2.359 88 S HA -0.177 4.283 4.470 -0.018 0.000 0.223 88 S C -0.445 174.199 174.600 0.074 0.000 1.039 88 S CA 1.823 60.089 58.200 0.111 0.000 1.042 88 S CB -1.288 61.970 63.200 0.097 0.000 0.915 88 S HN 0.218 nan 8.310 nan 0.000 0.439 89 P HA 0.000 nan 4.420 nan 0.000 0.217 89 P C 1.461 178.775 177.300 0.023 0.000 1.150 89 P CA 0.705 63.819 63.100 0.023 0.000 0.832 89 P CB -0.080 31.622 31.700 0.002 0.000 0.787 90 V N -0.545 119.383 119.914 0.023 0.000 2.379 90 V HA -0.128 3.982 4.120 -0.018 0.000 0.245 90 V C 2.345 178.481 176.094 0.069 0.000 1.044 90 V CA 1.592 63.913 62.300 0.035 0.000 1.036 90 V CB -1.109 30.726 31.823 0.021 0.000 0.664 90 V HN -0.003 nan 8.190 nan 0.000 0.453 91 V N 0.417 120.390 119.914 0.098 0.000 3.129 91 V HA 0.273 4.383 4.120 -0.018 0.000 0.259 91 V C 1.497 177.623 176.094 0.054 0.000 1.116 91 V CA 1.403 63.750 62.300 0.079 0.000 1.127 91 V CB -0.131 31.742 31.823 0.083 0.000 0.742 91 V HN 0.842 nan 8.190 nan 0.000 0.474 92 G N -0.014 108.817 108.800 0.051 0.000 2.204 92 G HA2 0.112 4.061 3.960 -0.018 0.000 0.244 92 G HA3 0.112 4.061 3.960 -0.018 0.000 0.244 92 G C -0.023 174.901 174.900 0.039 0.000 1.062 92 G CA 0.218 45.340 45.100 0.038 0.000 0.798 92 G HN 1.676 nan 8.290 nan 0.000 0.496 93 A N -0.779 122.071 122.820 0.049 0.000 2.594 93 A HA 0.792 5.101 4.320 -0.018 0.000 0.295 93 A C -0.231 177.389 177.584 0.061 0.000 1.071 93 A CA -0.698 51.368 52.037 0.049 0.000 0.685 93 A CB 1.056 20.084 19.000 0.047 0.000 1.285 93 A HN 0.385 nan 8.150 nan 0.000 0.405 94 K N 1.344 121.777 120.400 0.055 0.000 2.349 94 K HA 0.416 4.726 4.320 -0.018 0.000 0.289 94 K C -0.983 175.670 176.600 0.089 0.000 1.064 94 K CA 0.426 56.752 56.287 0.065 0.000 0.947 94 K CB 0.436 32.962 32.500 0.044 0.000 1.007 94 K HN 0.516 nan 8.250 nan 0.000 0.478 95 I N 3.277 123.926 120.570 0.131 0.000 2.307 95 I HA 0.105 4.264 4.170 -0.018 0.000 0.289 95 I C -0.048 176.231 176.117 0.271 0.000 1.021 95 I CA -0.195 61.225 61.300 0.200 0.000 1.224 95 I CB 1.094 39.222 38.000 0.215 0.000 1.376 95 I HN 0.628 nan 8.210 nan 0.000 0.470 96 S N 6.293 122.107 115.700 0.191 0.000 2.570 96 S HA 0.507 4.966 4.470 -0.018 0.000 0.270 96 S C -2.328 172.098 174.600 -0.289 0.000 1.149 96 S CA -1.176 56.993 58.200 -0.052 0.000 0.837 96 S CB 2.303 65.443 63.200 -0.099 0.000 1.124 96 S HN 0.323 nan 8.310 nan 0.000 0.465 97 P HA -0.110 nan 4.420 nan 0.000 0.222 97 P C 0.926 178.002 177.300 -0.373 0.000 1.147 97 P CA 1.039 63.599 63.100 -0.900 0.000 0.790 97 P CB 0.220 31.121 31.700 -1.332 0.000 0.780 98 K N 0.182 120.412 120.400 -0.282 0.000 2.121 98 K HA -0.044 4.265 4.320 -0.018 0.000 0.203 98 K C 1.567 178.114 176.600 -0.088 0.000 1.041 98 K CA 0.935 57.128 56.287 -0.155 0.000 0.969 98 K CB -0.189 32.231 32.500 -0.134 0.000 0.799 98 K HN -0.119 nan 8.250 nan 0.000 0.456 99 D N 0.898 121.256 120.400 -0.070 0.000 2.149 99 D HA -0.075 4.555 4.640 -0.018 0.000 0.201 99 D C 0.500 176.802 176.300 0.003 0.000 0.972 99 D CA 1.295 55.281 54.000 -0.024 0.000 0.835 99 D CB 0.232 41.026 40.800 -0.009 0.000 0.966 99 D HN 0.366 nan 8.370 nan 0.000 0.476 100 T N -1.306 113.262 114.554 0.022 0.000 3.327 100 T HA 0.354 4.693 4.350 -0.018 0.000 0.373 100 T C -2.421 172.341 174.700 0.104 0.000 1.589 100 T CA -1.732 60.410 62.100 0.069 0.000 1.497 100 T CB 1.960 70.892 68.868 0.107 0.000 1.032 100 T HN -0.262 nan 8.240 nan 0.000 0.640 101 P HA -0.127 nan 4.420 nan 0.000 0.214 101 P C 1.602 178.986 177.300 0.140 0.000 1.163 101 P CA 1.036 64.182 63.100 0.076 0.000 0.889 101 P CB 0.279 31.997 31.700 0.029 0.000 0.790 102 E N -0.889 119.371 120.200 0.101 0.000 2.077 102 E HA -0.125 4.214 4.350 -0.018 0.000 0.193 102 E C 1.847 178.520 176.600 0.123 0.000 0.989 102 E CA 1.720 58.180 56.400 0.099 0.000 0.800 102 E CB -1.309 28.428 29.700 0.062 0.000 0.746 102 E HN 0.108 nan 8.360 nan 0.000 0.452 103 T N 0.227 114.859 114.554 0.129 0.000 2.867 103 T HA -0.141 4.198 4.350 -0.018 0.000 0.268 103 T C 1.349 176.144 174.700 0.158 0.000 1.057 103 T CA 1.002 63.175 62.100 0.122 0.000 1.136 103 T CB -0.423 68.512 68.868 0.112 0.000 0.874 103 T HN 0.391 nan 8.240 nan 0.000 0.466 104 W N 2.461 123.771 121.300 0.017 0.000 2.381 104 W HA -0.097 4.552 4.660 -0.018 0.000 0.301 104 W C 1.796 178.321 176.519 0.010 0.000 1.205 104 W CA 0.836 58.190 57.345 0.015 0.000 1.285 104 W CB -0.290 29.176 29.460 0.010 0.000 1.133 104 W HN 0.254 nan 8.180 nan 0.000 0.521 105 N N 0.603 119.408 118.700 0.176 0.000 2.216 105 N HA -0.197 4.533 4.740 -0.018 0.000 0.183 105 N C 1.676 177.177 175.510 -0.014 0.000 1.017 105 N CA 1.759 54.843 53.050 0.055 0.000 0.861 105 N CB -0.663 37.866 38.487 0.070 0.000 0.986 105 N HN 0.154 nan 8.380 nan 0.000 0.428 106 M N 1.633 121.269 119.600 0.060 0.000 2.065 106 M HA -0.085 4.384 4.480 -0.018 0.000 0.259 106 M C 1.893 178.226 176.300 0.055 0.000 1.069 106 M CA 1.343 56.720 55.300 0.129 0.000 1.110 106 M CB -0.648 32.043 32.600 0.153 0.000 1.328 106 M HN 0.037 nan 8.290 nan 0.000 0.405 107 L N -0.590 120.610 121.223 -0.039 0.000 2.043 107 L HA -0.298 4.031 4.340 -0.018 0.000 0.212 107 L C 2.463 179.283 176.870 -0.083 0.000 1.075 107 L CA 1.767 56.559 54.840 -0.079 0.000 0.752 107 L CB -0.960 40.957 42.059 -0.237 0.000 0.891 107 L HN 0.501 nan 8.230 nan 0.000 0.432 108 Q N -1.064 118.622 119.800 -0.190 0.000 2.212 108 Q HA -0.108 4.222 4.340 -0.018 0.000 0.199 108 Q C 2.009 177.883 176.000 -0.210 0.000 0.950 108 Q CA 0.640 56.310 55.803 -0.221 0.000 0.863 108 Q CB -0.074 28.534 28.738 -0.217 0.000 0.944 108 Q HN 0.427 nan 8.270 nan 0.000 0.465 109 N N 1.036 119.618 118.700 -0.197 0.000 2.120 109 N HA -0.098 4.632 4.740 -0.018 0.000 0.188 109 N C 1.751 177.160 175.510 -0.169 0.000 1.024 109 N CA 0.984 53.851 53.050 -0.304 0.000 0.852 109 N CB 0.027 38.151 38.487 -0.605 0.000 1.003 109 N HN 0.223 nan 8.380 nan 0.000 0.424 110 L N 0.401 121.637 121.223 0.022 0.000 2.093 110 L HA -0.157 4.173 4.340 -0.018 0.000 0.208 110 L C 2.360 179.218 176.870 -0.019 0.000 1.085 110 L CA 0.466 55.388 54.840 0.137 0.000 0.755 110 L CB -0.411 41.813 42.059 0.275 0.000 0.904 110 L HN 0.174 nan 8.230 nan 0.000 0.435 111 L N 0.512 121.532 121.223 -0.338 0.000 2.012 111 L HA -0.234 4.095 4.340 -0.018 0.000 0.210 111 L C 2.525 179.111 176.870 -0.475 0.000 1.073 111 L CA 1.913 56.206 54.840 -0.910 0.000 0.748 111 L CB -0.570 40.902 42.059 -0.979 0.000 0.891 111 L HN 0.074 nan 8.230 nan 0.000 0.431 112 K N -0.647 119.555 120.400 -0.331 0.000 1.985 112 K HA -0.149 4.161 4.320 -0.018 0.000 0.210 112 K C 1.999 178.243 176.600 -0.594 0.000 1.047 112 K CA 2.374 58.443 56.287 -0.364 0.000 0.932 112 K CB -0.552 31.693 32.500 -0.426 0.000 0.716 112 K HN 0.401 nan 8.250 nan 0.000 0.439 113 V N -2.112 117.529 119.914 -0.456 0.000 2.591 113 V HA 0.135 4.245 4.120 -0.018 0.000 0.249 113 V C 1.942 178.025 176.094 -0.019 0.000 1.053 113 V CA 1.792 63.922 62.300 -0.285 0.000 1.068 113 V CB -0.636 31.040 31.823 -0.244 0.000 0.689 113 V HN 0.326 nan 8.190 nan 0.000 0.462 114 G N 0.280 109.063 108.800 -0.027 0.000 2.441 114 G HA2 0.157 4.106 3.960 -0.018 0.000 0.212 114 G HA3 0.157 4.106 3.960 -0.018 0.000 0.212 114 G C 1.492 176.385 174.900 -0.011 0.000 1.164 114 G CA 0.655 45.783 45.100 0.047 0.000 0.811 114 G HN 0.694 nan 8.290 nan 0.000 0.535 115 G N -0.587 108.106 108.800 -0.179 0.000 2.408 115 G HA2 0.077 4.026 3.960 -0.018 0.000 0.215 115 G HA3 0.077 4.026 3.960 -0.018 0.000 0.215 115 G C 1.458 176.110 174.900 -0.413 0.000 1.156 115 G CA 0.729 45.614 45.100 -0.357 0.000 0.793 115 G HN 0.397 nan 8.290 nan 0.000 0.535 116 Y N -1.274 118.989 120.300 -0.063 0.000 2.439 116 Y HA 0.270 4.809 4.550 -0.019 0.000 0.281 116 Y C 2.633 178.640 175.900 0.178 0.000 1.145 116 Y CA -0.185 57.927 58.100 0.021 0.000 1.252 116 Y CB -0.599 37.828 38.460 -0.055 0.000 1.271 116 Y HN 0.022 nan 8.280 nan 0.000 0.516 117 Y N 0.424 120.846 120.300 0.205 0.000 2.114 117 Y HA -0.214 4.325 4.550 -0.019 0.000 0.282 117 Y C 2.606 178.600 175.900 0.156 0.000 1.165 117 Y CA 0.754 58.953 58.100 0.165 0.000 1.148 117 Y CB -1.524 37.036 38.460 0.166 0.000 0.972 117 Y HN 0.140 nan 8.280 nan 0.000 0.504 118 A N -0.557 122.451 122.820 0.313 0.000 2.121 118 A HA -0.119 4.190 4.320 -0.018 0.000 0.218 118 A C 2.085 179.771 177.584 0.171 0.000 1.154 118 A CA 2.094 54.269 52.037 0.230 0.000 0.679 118 A CB -0.925 18.189 19.000 0.191 0.000 0.795 118 A HN 0.527 nan 8.150 nan 0.000 0.458 119 T N -4.907 109.740 114.554 0.155 0.000 3.010 119 T HA 0.508 4.847 4.350 -0.018 0.000 0.257 119 T C 1.734 176.516 174.700 0.136 0.000 1.020 119 T CA 0.914 63.080 62.100 0.111 0.000 0.938 119 T CB 0.042 68.958 68.868 0.080 0.000 1.049 119 T HN 0.433 nan 8.240 nan 0.000 0.522 120 A N 2.983 125.909 122.820 0.177 0.000 1.884 120 A HA -0.160 4.149 4.320 -0.018 0.000 0.219 120 A C 2.720 180.385 177.584 0.135 0.000 1.197 120 A CA 2.868 55.008 52.037 0.173 0.000 0.637 120 A CB -1.421 17.691 19.000 0.186 0.000 0.827 120 A HN 0.802 nan 8.150 nan 0.000 0.450 121 S N -0.089 115.674 115.700 0.104 0.000 2.368 121 S HA 0.064 4.523 4.470 -0.018 0.000 0.224 121 S C 2.134 176.799 174.600 0.107 0.000 1.029 121 S CA 1.534 59.784 58.200 0.083 0.000 0.988 121 S CB -0.761 62.462 63.200 0.039 0.000 0.838 121 S HN 1.055 nan 8.310 nan 0.000 0.462 122 A N 1.994 124.880 122.820 0.111 0.000 1.930 122 A HA 0.002 4.311 4.320 -0.018 0.000 0.217 122 A C 2.282 180.078 177.584 0.352 0.000 1.175 122 A CA 1.467 53.644 52.037 0.233 0.000 0.627 122 A CB -0.629 18.485 19.000 0.190 0.000 0.815 122 A HN 0.575 nan 8.150 nan 0.000 0.443 123 K N -0.327 120.221 120.400 0.246 0.000 2.009 123 K HA -0.197 4.112 4.320 -0.018 0.000 0.210 123 K C 2.289 179.018 176.600 0.216 0.000 1.049 123 K CA 1.831 58.267 56.287 0.249 0.000 0.929 123 K CB -0.179 32.441 32.500 0.199 0.000 0.714 123 K HN 0.527 nan 8.250 nan 0.000 0.440 124 K N 0.081 120.580 120.400 0.165 0.000 2.097 124 K HA -0.197 4.112 4.320 -0.018 0.000 0.205 124 K C 2.145 178.791 176.600 0.076 0.000 1.050 124 K CA 1.231 57.585 56.287 0.111 0.000 0.938 124 K CB -0.217 32.338 32.500 0.092 0.000 0.718 124 K HN 0.104 nan 8.250 nan 0.000 0.442 125 Y N 0.245 120.503 120.300 -0.071 0.000 2.165 125 Y HA -0.265 4.275 4.550 -0.016 0.000 0.286 125 Y C 1.334 177.030 175.900 -0.341 0.000 1.155 125 Y CA 1.961 59.903 58.100 -0.265 0.000 1.164 125 Y CB -0.063 38.120 38.460 -0.461 0.000 0.978 125 Y HN 0.115 nan 8.280 nan 0.000 0.513 126 Y N -2.556 117.822 120.300 0.130 0.000 2.503 126 Y HA 0.114 4.653 4.550 -0.019 0.000 0.277 126 Y C 1.027 176.921 175.900 -0.009 0.000 1.102 126 Y CA 0.167 58.281 58.100 0.024 0.000 1.261 126 Y CB -0.054 38.478 38.460 0.120 0.000 1.096 126 Y HN -0.137 nan 8.280 nan 0.000 0.546 127 M N 1.306 121.014 119.600 0.178 0.000 2.169 127 M HA -0.290 4.179 4.480 -0.018 0.000 0.196 127 M C 0.189 176.547 176.300 0.096 0.000 0.355 127 M CA 0.588 55.954 55.300 0.110 0.000 0.396 127 M CB -1.577 31.043 32.600 0.033 0.000 1.125 127 M HN 0.333 nan 8.290 nan 0.000 0.939 128 R N 0.277 120.868 120.500 0.150 0.000 2.570 128 R HA 0.195 4.524 4.340 -0.018 0.000 0.277 128 R C -0.017 176.345 176.300 0.102 0.000 1.039 128 R CA 0.410 56.567 56.100 0.096 0.000 1.065 128 R CB 0.657 31.028 30.300 0.119 0.000 0.964 128 R HN 0.279 nan 8.270 nan 0.000 0.428 129 T N 4.791 119.382 114.554 0.061 0.000 2.907 129 T HA 0.163 4.503 4.350 -0.018 0.000 0.298 129 T C 0.276 175.062 174.700 0.143 0.000 1.017 129 T CA -0.190 61.930 62.100 0.033 0.000 1.118 129 T CB 0.536 69.384 68.868 -0.034 0.000 0.948 129 T HN 0.472 nan 8.240 nan 0.000 0.531 130 R N 3.662 124.100 120.500 -0.103 0.000 2.490 130 R HA 0.184 4.513 4.340 -0.018 0.000 0.278 130 R C -1.235 174.756 176.300 -0.515 0.000 1.069 130 R CA -1.872 54.051 56.100 -0.294 0.000 1.080 130 R CB 0.440 30.511 30.300 -0.383 0.000 1.030 130 R HN 0.435 nan 8.270 nan 0.000 0.491 131 P HA -0.208 nan 4.420 nan 0.000 0.215 131 P C 1.120 178.044 177.300 -0.625 0.000 1.153 131 P CA 1.602 64.019 63.100 -1.138 0.000 0.853 131 P CB -0.094 30.503 31.700 -1.837 0.000 0.788 132 F N -0.530 119.233 119.950 -0.312 0.000 2.365 132 F HA -0.037 4.479 4.527 -0.018 0.000 0.300 132 F C 1.756 177.501 175.800 -0.092 0.000 1.090 132 F CA 0.614 58.571 58.000 -0.072 0.000 1.408 132 F CB -1.775 37.246 39.000 0.036 0.000 1.060 132 F HN -0.304 nan 8.300 nan 0.000 0.534 133 V N 0.709 120.008 119.914 -1.024 0.000 2.346 133 V HA -0.183 3.926 4.120 -0.018 0.000 0.244 133 V C 2.465 178.312 176.094 -0.411 0.000 1.037 133 V CA 1.457 63.336 62.300 -0.702 0.000 1.029 133 V CB -0.578 30.794 31.823 -0.752 0.000 0.663 133 V HN 0.439 nan 8.190 nan 0.000 0.454 134 L N -0.440 120.497 121.223 -0.476 0.000 2.013 134 L HA -0.159 4.171 4.340 -0.018 0.000 0.212 134 L C 1.905 178.426 176.870 -0.582 0.000 1.073 134 L CA 2.274 56.809 54.840 -0.509 0.000 0.753 134 L CB -0.448 41.248 42.059 -0.604 0.000 0.890 134 L HN 0.305 nan 8.230 nan 0.000 0.432 135 F N -0.702 119.037 119.950 -0.351 0.000 2.765 135 F HA 0.201 4.717 4.527 -0.018 0.000 0.302 135 F C 1.196 176.757 175.800 -0.399 0.000 1.111 135 F CA 0.099 57.825 58.000 -0.456 0.000 1.359 135 F CB -1.029 37.481 39.000 -0.817 0.000 1.097 135 F HN 0.219 nan 8.300 nan 0.000 0.577 136 N N 0.945 119.601 118.700 -0.073 0.000 2.714 136 N HA -0.262 4.467 4.740 -0.018 0.000 0.253 136 N C -0.577 175.099 175.510 0.277 0.000 1.024 136 N CA 0.494 53.589 53.050 0.076 0.000 0.726 136 N CB -1.434 37.099 38.487 0.076 0.000 0.908 136 N HN 0.569 nan 8.380 nan 0.000 0.542 137 H N -1.248 117.951 119.070 0.215 0.000 2.737 137 H HA 0.588 5.133 4.556 -0.018 0.000 0.358 137 H C 0.056 175.568 175.328 0.306 0.000 1.187 137 H CA -0.688 55.504 56.048 0.240 0.000 1.221 137 H CB 1.394 31.266 29.762 0.183 0.000 1.799 137 H HN 0.352 nan 8.280 nan 0.000 0.568 138 S N 0.273 116.202 115.700 0.381 0.000 2.654 138 S HA 0.303 4.762 4.470 -0.018 0.000 0.283 138 S C 0.442 175.158 174.600 0.193 0.000 1.180 138 S CA -0.665 57.669 58.200 0.223 0.000 1.021 138 S CB 1.640 64.931 63.200 0.152 0.000 1.018 138 S HN 0.735 nan 8.310 nan 0.000 0.532 139 T N -1.915 112.612 114.554 -0.044 0.000 2.867 139 T HA 0.236 4.575 4.350 -0.018 0.000 0.286 139 T C 1.538 176.265 174.700 0.045 0.000 1.022 139 T CA -0.156 61.903 62.100 -0.068 0.000 0.933 139 T CB -0.053 68.579 68.868 -0.392 0.000 1.280 139 T HN 1.302 nan 8.240 nan 0.000 0.566 140 c N -0.769 117.808 118.600 -0.038 0.000 2.626 140 c HA 0.567 5.127 4.570 -0.018 0.000 0.266 140 c C 1.057 175.020 174.090 -0.211 0.000 1.317 140 c CA -0.621 55.614 56.329 -0.157 0.000 1.716 140 c CB -1.804 40.292 42.510 -0.691 0.000 1.819 140 c HN 0.852 nan 8.230 nan 0.000 0.578 141 R N 0.267 120.671 120.500 -0.159 0.000 2.684 141 R HA 0.320 4.649 4.340 -0.018 0.000 0.252 141 R C -2.129 174.099 176.300 -0.121 0.000 1.628 141 R CA -1.122 54.897 56.100 -0.135 0.000 1.622 141 R CB 0.022 30.233 30.300 -0.148 0.000 1.418 141 R HN 0.064 nan 8.270 nan 0.000 0.697 142 P HA -0.240 nan 4.420 nan 0.000 0.218 142 P C 0.212 177.479 177.300 -0.055 0.000 1.152 142 P CA 1.544 64.603 63.100 -0.067 0.000 0.857 142 P CB 0.316 32.009 31.700 -0.012 0.000 0.787 143 E N -0.880 119.298 120.200 -0.036 0.000 2.219 143 E HA -0.189 4.151 4.350 -0.018 0.000 0.198 143 E C 1.143 177.734 176.600 -0.015 0.000 0.998 143 E CA 1.221 57.611 56.400 -0.017 0.000 0.818 143 E CB -0.506 29.189 29.700 -0.009 0.000 0.741 143 E HN 0.404 nan 8.360 nan 0.000 0.477 144 D N -0.076 120.300 120.400 -0.040 0.000 2.349 144 D HA 0.003 4.632 4.640 -0.018 0.000 0.214 144 D C 1.141 177.420 176.300 -0.035 0.000 1.063 144 D CA 0.144 54.131 54.000 -0.022 0.000 0.847 144 D CB 0.195 40.985 40.800 -0.015 0.000 0.933 144 D HN 0.232 nan 8.370 nan 0.000 0.513 145 E N 1.010 121.159 120.200 -0.084 0.000 2.085 145 E HA -0.164 4.175 4.350 -0.018 0.000 0.194 145 E C 1.572 178.240 176.600 0.113 0.000 0.994 145 E CA 0.815 57.180 56.400 -0.059 0.000 0.801 145 E CB -0.067 29.565 29.700 -0.114 0.000 0.743 145 E HN 0.311 nan 8.360 nan 0.000 0.453 146 N N -0.687 118.059 118.700 0.077 0.000 2.223 146 N HA -0.119 4.611 4.740 -0.018 0.000 0.185 146 N C 1.592 177.152 175.510 0.083 0.000 1.016 146 N CA 1.219 54.319 53.050 0.084 0.000 0.863 146 N CB 0.131 38.652 38.487 0.057 0.000 0.983 146 N HN 0.050 nan 8.380 nan 0.000 0.429 147 T N 0.862 115.462 114.554 0.076 0.000 2.809 147 T HA 0.062 4.401 4.350 -0.018 0.000 0.260 147 T C 1.873 176.636 174.700 0.105 0.000 1.039 147 T CA 0.489 62.638 62.100 0.082 0.000 1.141 147 T CB -0.031 68.885 68.868 0.079 0.000 0.869 147 T HN 0.126 nan 8.240 nan 0.000 0.437 148 L N 0.594 121.888 121.223 0.118 0.000 2.191 148 L HA -0.039 4.290 4.340 -0.018 0.000 0.212 148 L C 2.735 179.704 176.870 0.165 0.000 1.103 148 L CA 1.144 56.070 54.840 0.143 0.000 0.769 148 L CB -0.532 41.619 42.059 0.153 0.000 0.908 148 L HN 0.154 nan 8.230 nan 0.000 0.438 149 R N 0.461 121.072 120.500 0.184 0.000 2.120 149 R HA -0.140 4.189 4.340 -0.018 0.000 0.234 149 R C 1.967 178.297 176.300 0.050 0.000 1.123 149 R CA 1.184 57.344 56.100 0.101 0.000 0.975 149 R CB -0.049 30.314 30.300 0.106 0.000 0.866 149 R HN 0.374 nan 8.270 nan 0.000 0.446 150 K N -0.366 120.074 120.400 0.067 0.000 2.379 150 K HA 0.013 4.323 4.320 -0.018 0.000 0.194 150 K C -0.138 176.503 176.600 0.068 0.000 1.031 150 K CA 0.138 56.458 56.287 0.054 0.000 1.037 150 K CB 0.314 32.846 32.500 0.053 0.000 0.824 150 K HN 0.007 nan 8.250 nan 0.000 0.516 151 D N 0.513 120.966 120.400 0.088 0.000 2.193 151 D HA 0.178 4.808 4.640 -0.018 0.000 0.244 151 D C -0.166 176.204 176.300 0.117 0.000 1.064 151 D CA -0.356 53.713 54.000 0.116 0.000 0.845 151 D CB 1.110 42.000 40.800 0.149 0.000 1.148 151 D HN 0.132 nan 8.370 nan 0.000 0.464 152 G N 1.872 110.755 108.800 0.138 0.000 2.414 152 G HA2 0.077 4.026 3.960 -0.018 0.000 0.236 152 G HA3 0.077 4.026 3.960 -0.018 0.000 0.236 152 G C 0.932 175.959 174.900 0.212 0.000 1.293 152 G CA -0.151 45.048 45.100 0.164 0.000 0.869 152 G HN 0.473 nan 8.290 nan 0.000 0.556 153 S N 1.341 117.181 115.700 0.233 0.000 2.446 153 S HA 0.015 4.474 4.470 -0.018 0.000 0.225 153 S C 0.419 175.299 174.600 0.467 0.000 1.016 153 S CA 0.307 58.696 58.200 0.315 0.000 0.943 153 S CB -0.172 63.193 63.200 0.275 0.000 0.786 153 S HN 0.556 nan 8.310 nan 0.000 0.508 154 Y N 3.503 123.944 120.300 0.237 0.000 2.328 154 Y HA 0.591 5.131 4.550 -0.017 0.000 0.336 154 Y C -2.723 173.279 175.900 0.170 0.000 0.960 154 Y CA -2.598 55.608 58.100 0.177 0.000 1.134 154 Y CB 1.737 40.252 38.460 0.091 0.000 1.166 154 Y HN 0.103 nan 8.280 nan 0.000 0.464 155 P HA 0.139 nan 4.420 nan 0.000 0.284 155 P C -0.904 176.339 177.300 -0.094 0.000 1.287 155 P CA -0.626 62.272 63.100 -0.336 0.000 0.824 155 P CB 1.662 33.088 31.700 -0.457 0.000 1.180 156 S N -0.563 115.004 115.700 -0.222 0.000 2.465 156 S HA 0.267 4.727 4.470 -0.018 0.000 0.280 156 S C 1.707 176.234 174.600 -0.123 0.000 1.232 156 S CA 0.044 58.002 58.200 -0.403 0.000 1.066 156 S CB -0.950 61.776 63.200 -0.790 0.000 0.929 156 S HN 0.559 nan 8.310 nan 0.000 0.494 157 G N 3.622 112.431 108.800 0.015 0.000 2.421 157 G HA2 -0.122 3.827 3.960 -0.018 0.000 0.217 157 G HA3 -0.122 3.827 3.960 -0.018 0.000 0.217 157 G C 1.125 176.096 174.900 0.118 0.000 1.143 157 G CA 0.490 45.613 45.100 0.038 0.000 0.784 157 G HN 0.821 nan 8.290 nan 0.000 0.541 158 H N 0.548 119.626 119.070 0.014 0.000 2.321 158 H HA -0.023 4.522 4.556 -0.018 0.000 0.300 158 H C 2.926 178.358 175.328 0.173 0.000 1.087 158 H CA 1.787 57.927 56.048 0.154 0.000 1.319 158 H CB -0.569 29.297 29.762 0.172 0.000 1.379 158 H HN 0.243 nan 8.280 nan 0.000 0.501 159 T N 0.202 114.860 114.554 0.173 0.000 2.708 159 T HA -0.145 4.194 4.350 -0.018 0.000 0.266 159 T C 2.328 177.052 174.700 0.041 0.000 1.037 159 T CA 1.325 63.472 62.100 0.078 0.000 1.146 159 T CB -0.555 68.278 68.868 -0.059 0.000 0.865 159 T HN 0.482 nan 8.240 nan 0.000 0.435 160 A N 0.647 123.487 122.820 0.033 0.000 1.902 160 A HA -0.116 4.193 4.320 -0.018 0.000 0.217 160 A C 2.128 179.738 177.584 0.043 0.000 1.181 160 A CA 1.655 53.711 52.037 0.031 0.000 0.623 160 A CB -0.965 18.058 19.000 0.038 0.000 0.818 160 A HN 0.590 nan 8.150 nan 0.000 0.443 161 Y N 1.828 122.078 120.300 -0.084 0.000 2.163 161 Y HA -0.181 4.357 4.550 -0.019 0.000 0.288 161 Y C 2.860 178.651 175.900 -0.182 0.000 1.136 161 Y CA 1.673 59.688 58.100 -0.141 0.000 1.147 161 Y CB -0.694 37.652 38.460 -0.190 0.000 0.987 161 Y HN 0.410 nan 8.280 nan 0.000 0.509 162 S N -1.599 113.892 115.700 -0.348 0.000 2.383 162 S HA -0.162 4.297 4.470 -0.018 0.000 0.227 162 S C 1.915 176.327 174.600 -0.313 0.000 1.026 162 S CA 1.600 59.496 58.200 -0.507 0.000 0.981 162 S CB -1.104 61.922 63.200 -0.289 0.000 0.818 162 S HN 0.497 nan 8.310 nan 0.000 0.472 163 T N 2.737 117.191 114.554 -0.166 0.000 2.737 163 T HA 0.071 4.410 4.350 -0.018 0.000 0.265 163 T C 1.677 176.247 174.700 -0.217 0.000 1.038 163 T CA 1.254 63.274 62.100 -0.133 0.000 1.144 163 T CB -0.601 68.224 68.868 -0.071 0.000 0.866 163 T HN 0.302 nan 8.240 nan 0.000 0.434 164 L N 1.283 122.390 121.223 -0.193 0.000 1.989 164 L HA -0.015 4.314 4.340 -0.018 0.000 0.211 164 L C 2.201 178.917 176.870 -0.256 0.000 1.071 164 L CA 1.571 56.309 54.840 -0.170 0.000 0.749 164 L CB -1.017 41.021 42.059 -0.035 0.000 0.890 164 L HN 0.157 nan 8.230 nan 0.000 0.431 165 L N -0.076 120.910 121.223 -0.395 0.000 2.042 165 L HA -0.150 4.179 4.340 -0.018 0.000 0.210 165 L C 2.523 179.100 176.870 -0.490 0.000 1.076 165 L CA 2.177 56.699 54.840 -0.530 0.000 0.749 165 L CB -1.232 40.240 42.059 -0.979 0.000 0.893 165 L HN 0.345 nan 8.230 nan 0.000 0.432 166 A N -0.843 121.717 122.820 -0.433 0.000 1.902 166 A HA -0.162 4.147 4.320 -0.018 0.000 0.217 166 A C 2.262 179.696 177.584 -0.251 0.000 1.181 166 A CA 1.919 53.800 52.037 -0.260 0.000 0.623 166 A CB -0.791 18.149 19.000 -0.100 0.000 0.818 166 A HN 0.499 nan 8.150 nan 0.000 0.443 167 L N -0.705 120.289 121.223 -0.382 0.000 2.056 167 L HA -0.137 4.192 4.340 -0.018 0.000 0.207 167 L C 2.528 179.155 176.870 -0.404 0.000 1.078 167 L CA 0.997 55.463 54.840 -0.623 0.000 0.749 167 L CB -0.618 40.629 42.059 -1.354 0.000 0.901 167 L HN 0.234 nan 8.230 nan 0.000 0.433 168 V N 0.228 120.034 119.914 -0.179 0.000 2.343 168 V HA -0.282 3.827 4.120 -0.018 0.000 0.247 168 V C 2.366 178.497 176.094 0.061 0.000 1.051 168 V CA 1.633 64.036 62.300 0.171 0.000 1.036 168 V CB -0.360 31.597 31.823 0.224 0.000 0.654 168 V HN 0.357 nan 8.190 nan 0.000 0.451 169 L N -0.352 120.834 121.223 -0.062 0.000 2.201 169 L HA -0.096 4.233 4.340 -0.018 0.000 0.212 169 L C 2.472 179.331 176.870 -0.019 0.000 1.105 169 L CA 1.127 55.935 54.840 -0.053 0.000 0.775 169 L CB -0.460 41.533 42.059 -0.111 0.000 0.913 169 L HN 0.300 nan 8.230 nan 0.000 0.440 170 S N -0.845 114.834 115.700 -0.035 0.000 2.453 170 S HA -0.197 4.262 4.470 -0.018 0.000 0.231 170 S C 1.864 176.482 174.600 0.028 0.000 1.005 170 S CA 0.877 59.070 58.200 -0.013 0.000 0.949 170 S CB -0.015 63.157 63.200 -0.047 0.000 0.774 170 S HN 0.437 nan 8.310 nan 0.000 0.510 171 Q N 0.465 120.306 119.800 0.069 0.000 2.212 171 Q HA 0.121 4.450 4.340 -0.018 0.000 0.199 171 Q C 2.040 178.075 176.000 0.058 0.000 0.950 171 Q CA 0.933 56.802 55.803 0.110 0.000 0.863 171 Q CB -0.143 28.730 28.738 0.225 0.000 0.944 171 Q HN 0.558 nan 8.270 nan 0.000 0.465 172 A N 0.096 122.939 122.820 0.039 0.000 2.072 172 A HA 0.066 4.375 4.320 -0.018 0.000 0.216 172 A C 1.231 178.822 177.584 0.013 0.000 1.156 172 A CA 0.504 52.550 52.037 0.014 0.000 0.701 172 A CB 0.299 19.301 19.000 0.004 0.000 0.816 172 A HN 0.120 nan 8.150 nan 0.000 0.458 173 R N -0.325 120.185 120.500 0.017 0.000 2.655 173 R HA 0.235 4.564 4.340 -0.018 0.000 0.261 173 R C -2.375 173.935 176.300 0.018 0.000 1.624 173 R CA -1.493 54.617 56.100 0.017 0.000 1.655 173 R CB 0.574 30.885 30.300 0.018 0.000 1.356 173 R HN 0.121 nan 8.270 nan 0.000 0.684 174 P HA -0.225 nan 4.420 nan 0.000 0.220 174 P C 0.371 177.680 177.300 0.016 0.000 1.144 174 P CA 1.197 64.309 63.100 0.019 0.000 0.800 174 P CB 0.373 32.087 31.700 0.022 0.000 0.772 175 E N -0.052 120.156 120.200 0.015 0.000 2.511 175 E HA -0.108 4.231 4.350 -0.018 0.000 0.196 175 E C 1.119 177.727 176.600 0.014 0.000 1.066 175 E CA 0.481 56.889 56.400 0.013 0.000 0.871 175 E CB -0.281 29.427 29.700 0.012 0.000 0.863 175 E HN 0.189 nan 8.360 nan 0.000 0.520 176 R N 0.130 120.641 120.500 0.017 0.000 2.432 176 R HA 0.361 4.690 4.340 -0.018 0.000 0.260 176 R C 1.702 178.014 176.300 0.021 0.000 0.935 176 R CA 0.539 56.651 56.100 0.021 0.000 1.080 176 R CB -0.005 30.312 30.300 0.029 0.000 1.155 176 R HN 0.215 nan 8.270 nan 0.000 0.531 177 A N 2.252 125.081 122.820 0.014 0.000 1.892 177 A HA -0.308 4.001 4.320 -0.018 0.000 0.218 177 A C 2.211 179.802 177.584 0.012 0.000 1.188 177 A CA 1.961 54.004 52.037 0.009 0.000 0.631 177 A CB -0.340 18.663 19.000 0.007 0.000 0.822 177 A HN 0.500 nan 8.150 nan 0.000 0.447 178 Q N -1.002 118.804 119.800 0.010 0.000 2.124 178 Q HA -0.206 4.123 4.340 -0.018 0.000 0.202 178 Q C 1.598 177.607 176.000 0.014 0.000 0.977 178 Q CA 1.751 57.558 55.803 0.007 0.000 0.850 178 Q CB -0.397 28.341 28.738 -0.000 0.000 0.901 178 Q HN 0.611 nan 8.270 nan 0.000 0.429 179 E N 1.238 121.450 120.200 0.020 0.000 2.072 179 E HA -0.039 4.300 4.350 -0.018 0.000 0.190 179 E C 1.978 178.608 176.600 0.050 0.000 0.982 179 E CA 1.001 57.417 56.400 0.027 0.000 0.803 179 E CB -0.114 29.601 29.700 0.024 0.000 0.755 179 E HN 0.308 nan 8.360 nan 0.000 0.453 180 L N 0.164 121.425 121.223 0.064 0.000 2.056 180 L HA -0.150 4.179 4.340 -0.018 0.000 0.207 180 L C 2.385 179.314 176.870 0.098 0.000 1.078 180 L CA 1.123 56.026 54.840 0.105 0.000 0.749 180 L CB -0.500 41.600 42.059 0.068 0.000 0.901 180 L HN 0.158 nan 8.230 nan 0.000 0.433 181 A N 0.010 122.866 122.820 0.060 0.000 1.883 181 A HA -0.261 4.048 4.320 -0.018 0.000 0.217 181 A C 2.444 180.103 177.584 0.125 0.000 1.186 181 A CA 1.920 54.000 52.037 0.072 0.000 0.624 181 A CB -0.592 18.431 19.000 0.039 0.000 0.822 181 A HN 0.346 nan 8.150 nan 0.000 0.444 182 R N -1.048 119.502 120.500 0.084 0.000 2.066 182 R HA -0.154 4.175 4.340 -0.018 0.000 0.232 182 R C 2.397 178.788 176.300 0.152 0.000 1.131 182 R CA 1.724 57.875 56.100 0.086 0.000 0.955 182 R CB -0.217 30.098 30.300 0.024 0.000 0.851 182 R HN 0.365 nan 8.270 nan 0.000 0.432 183 R N 0.058 120.625 120.500 0.112 0.000 2.115 183 R HA -0.023 4.306 4.340 -0.018 0.000 0.230 183 R C 2.039 178.446 176.300 0.179 0.000 1.111 183 R CA 1.813 57.964 56.100 0.086 0.000 0.976 183 R CB -0.973 29.302 30.300 -0.043 0.000 0.870 183 R HN 0.416 nan 8.270 nan 0.000 0.445 184 G N -0.277 108.659 108.800 0.227 0.000 2.408 184 G HA2 -0.268 3.682 3.960 -0.018 0.000 0.217 184 G HA3 -0.268 3.682 3.960 -0.018 0.000 0.217 184 G C 1.297 176.352 174.900 0.258 0.000 1.150 184 G CA 0.574 45.811 45.100 0.229 0.000 0.776 184 G HN 0.439 nan 8.290 nan 0.000 0.542 185 W N 1.519 122.873 121.300 0.091 0.000 2.355 185 W HA -0.025 4.624 4.660 -0.019 0.000 0.309 185 W C 1.955 178.535 176.519 0.101 0.000 1.206 185 W CA 1.521 58.918 57.345 0.086 0.000 1.284 185 W CB -0.103 29.394 29.460 0.060 0.000 1.145 185 W HN 0.194 nan 8.180 nan 0.000 0.502 186 E N 0.036 120.495 120.200 0.431 0.000 2.204 186 E HA -0.198 4.141 4.350 -0.018 0.000 0.195 186 E C 1.919 178.613 176.600 0.158 0.000 0.990 186 E CA 1.034 57.603 56.400 0.283 0.000 0.821 186 E CB -1.107 28.715 29.700 0.203 0.000 0.750 186 E HN 0.308 nan 8.360 nan 0.000 0.477 187 F N 1.070 121.042 119.950 0.036 0.000 2.171 187 F HA -0.110 4.407 4.527 -0.017 0.000 0.300 187 F C 2.214 178.008 175.800 -0.009 0.000 1.090 187 F CA 1.709 59.715 58.000 0.009 0.000 1.293 187 F CB -0.352 38.675 39.000 0.045 0.000 1.013 187 F HN 0.048 nan 8.300 nan 0.000 0.486 188 G N -0.795 108.074 108.800 0.115 0.000 2.404 188 G HA2 -0.221 3.728 3.960 -0.018 0.000 0.215 188 G HA3 -0.221 3.728 3.960 -0.018 0.000 0.215 188 G C 1.451 176.287 174.900 -0.107 0.000 1.174 188 G CA 0.454 45.531 45.100 -0.038 0.000 0.780 188 G HN 0.251 nan 8.290 nan 0.000 0.537 189 Q N 0.917 120.651 119.800 -0.110 0.000 2.234 189 Q HA -0.038 4.292 4.340 -0.018 0.000 0.206 189 Q C 2.814 178.783 176.000 -0.052 0.000 0.980 189 Q CA 1.059 56.833 55.803 -0.049 0.000 0.869 189 Q CB -0.458 28.316 28.738 0.060 0.000 0.912 189 Q HN 0.433 nan 8.270 nan 0.000 0.436 190 S N 0.426 116.059 115.700 -0.110 0.000 2.423 190 S HA -0.066 4.393 4.470 -0.018 0.000 0.231 190 S C 1.724 176.222 174.600 -0.170 0.000 1.014 190 S CA 0.565 58.659 58.200 -0.178 0.000 0.965 190 S CB 0.103 63.116 63.200 -0.312 0.000 0.785 190 S HN 0.270 nan 8.310 nan 0.000 0.495 191 R N 0.982 121.404 120.500 -0.130 0.000 2.092 191 R HA 0.064 4.393 4.340 -0.018 0.000 0.231 191 R C 2.180 178.476 176.300 -0.007 0.000 1.119 191 R CA 0.702 56.769 56.100 -0.054 0.000 0.970 191 R CB -1.362 28.958 30.300 0.033 0.000 0.864 191 R HN 0.355 nan 8.270 nan 0.000 0.440 192 V N 1.302 121.213 119.914 -0.004 0.000 2.270 192 V HA -0.171 3.939 4.120 -0.018 0.000 0.245 192 V C 2.400 178.490 176.094 -0.008 0.000 1.043 192 V CA 1.524 63.836 62.300 0.019 0.000 1.014 192 V CB -0.421 31.416 31.823 0.023 0.000 0.645 192 V HN 0.138 nan 8.190 nan 0.000 0.447 193 I N -0.346 120.211 120.570 -0.022 0.000 2.286 193 I HA -0.288 3.871 4.170 -0.018 0.000 0.248 193 I C 2.533 178.645 176.117 -0.009 0.000 1.115 193 I CA 1.535 62.832 61.300 -0.006 0.000 1.392 193 I CB -0.434 37.565 38.000 -0.001 0.000 1.065 193 I HN 0.426 nan 8.210 nan 0.000 0.418 194 c N 0.959 119.505 118.600 -0.091 0.000 2.456 194 c HA 0.127 4.686 4.570 -0.018 0.000 0.279 194 c C 2.077 176.160 174.090 -0.011 0.000 1.427 194 c CA 0.848 57.103 56.329 -0.124 0.000 1.778 194 c CB -1.665 40.713 42.510 -0.220 0.000 1.842 194 c HN 0.802 nan 8.230 nan 0.000 0.531 195 G N -0.528 108.285 108.800 0.022 0.000 2.157 195 G HA2 -0.191 3.758 3.960 -0.018 0.000 0.248 195 G HA3 -0.191 3.758 3.960 -0.018 0.000 0.248 195 G C 0.952 175.927 174.900 0.126 0.000 0.979 195 G CA 0.496 45.694 45.100 0.163 0.000 0.650 195 G HN 1.014 nan 8.290 nan 0.000 0.529 196 A N -0.807 121.994 122.820 -0.033 0.000 2.072 196 A HA 0.454 4.763 4.320 -0.018 0.000 0.216 196 A C 0.970 178.318 177.584 -0.393 0.000 1.156 196 A CA 1.303 53.256 52.037 -0.140 0.000 0.701 196 A CB 0.031 18.888 19.000 -0.239 0.000 0.816 196 A HN 0.621 nan 8.150 nan 0.000 0.458 197 H N -3.441 115.565 119.070 -0.105 0.000 2.928 197 H HA 0.323 4.868 4.556 -0.018 0.000 0.371 197 H C -1.335 173.897 175.328 -0.159 0.000 1.186 197 H CA -1.045 54.928 56.048 -0.126 0.000 1.134 197 H CB 0.828 30.572 29.762 -0.030 0.000 1.824 197 H HN 0.401 nan 8.280 nan 0.000 0.554 198 W N 0.877 122.318 121.300 0.235 0.000 2.183 198 W HA 0.090 4.739 4.660 -0.019 0.000 0.348 198 W C 1.807 178.378 176.519 0.088 0.000 1.257 198 W CA -0.255 57.177 57.345 0.144 0.000 1.324 198 W CB 0.687 30.233 29.460 0.145 0.000 1.144 198 W HN 0.625 nan 8.180 nan 0.000 0.622 199 Q N 1.220 121.157 119.800 0.229 0.000 2.084 199 Q HA -0.220 4.109 4.340 -0.018 0.000 0.202 199 Q C 2.123 178.179 176.000 0.094 0.000 0.978 199 Q CA 2.822 58.648 55.803 0.038 0.000 0.844 199 Q CB -0.587 28.000 28.738 -0.252 0.000 0.898 199 Q HN 0.522 nan 8.270 nan 0.000 0.426 200 S N -0.238 115.560 115.700 0.165 0.000 2.399 200 S HA -0.162 4.297 4.470 -0.018 0.000 0.231 200 S C 1.382 176.153 174.600 0.284 0.000 1.022 200 S CA 1.264 59.590 58.200 0.210 0.000 0.983 200 S CB -0.465 62.847 63.200 0.187 0.000 0.803 200 S HN 0.414 nan 8.310 nan 0.000 0.480 201 D N 1.366 121.971 120.400 0.342 0.000 2.178 201 D HA -0.003 4.626 4.640 -0.018 0.000 0.202 201 D C 2.039 178.330 176.300 -0.015 0.000 0.974 201 D CA 0.830 54.980 54.000 0.249 0.000 0.841 201 D CB -0.339 40.669 40.800 0.346 0.000 0.953 201 D HN 0.391 nan 8.370 nan 0.000 0.478 202 V N 1.503 121.410 119.914 -0.012 0.000 2.407 202 V HA -0.142 3.967 4.120 -0.018 0.000 0.245 202 V C 1.858 177.893 176.094 -0.098 0.000 1.041 202 V CA 1.366 63.603 62.300 -0.105 0.000 1.040 202 V CB -0.266 31.490 31.823 -0.112 0.000 0.671 202 V HN 0.046 nan 8.190 nan 0.000 0.455 203 D N 0.804 121.181 120.400 -0.038 0.000 2.144 203 D HA -0.138 4.492 4.640 -0.018 0.000 0.199 203 D C 2.174 178.483 176.300 0.016 0.000 0.984 203 D CA 1.642 55.631 54.000 -0.019 0.000 0.834 203 D CB -0.121 40.715 40.800 0.061 0.000 0.955 203 D HN 0.460 nan 8.370 nan 0.000 0.465 204 A N 0.970 123.794 122.820 0.007 0.000 1.872 204 A HA 0.040 4.349 4.320 -0.018 0.000 0.214 204 A C 2.421 180.001 177.584 -0.008 0.000 1.187 204 A CA 1.789 53.811 52.037 -0.024 0.000 0.614 204 A CB -1.023 17.825 19.000 -0.254 0.000 0.826 204 A HN 0.287 nan 8.150 nan 0.000 0.442 205 G N -0.538 108.216 108.800 -0.076 0.000 2.462 205 G HA2 -0.226 3.723 3.960 -0.018 0.000 0.220 205 G HA3 -0.226 3.723 3.960 -0.018 0.000 0.220 205 G C 1.725 176.630 174.900 0.008 0.000 1.121 205 G CA 0.847 45.917 45.100 -0.049 0.000 0.758 205 G HN 0.550 nan 8.290 nan 0.000 0.559 206 R N -1.258 119.247 120.500 0.007 0.000 2.075 206 R HA -0.061 4.269 4.340 -0.018 0.000 0.232 206 R C 2.252 178.616 176.300 0.107 0.000 1.126 206 R CA 1.165 57.279 56.100 0.022 0.000 0.963 206 R CB -0.456 29.832 30.300 -0.019 0.000 0.858 206 R HN 0.473 nan 8.270 nan 0.000 0.435 207 Y N 1.214 121.533 120.300 0.031 0.000 2.242 207 Y HA -0.170 4.370 4.550 -0.016 0.000 0.291 207 Y C 2.157 178.121 175.900 0.107 0.000 1.137 207 Y CA 0.950 59.094 58.100 0.074 0.000 1.181 207 Y CB -0.151 38.376 38.460 0.111 0.000 0.989 207 Y HN -0.251 nan 8.280 nan 0.000 0.527 208 V N -0.324 119.714 119.914 0.208 0.000 2.287 208 V HA -0.295 3.814 4.120 -0.018 0.000 0.248 208 V C 2.595 178.729 176.094 0.066 0.000 1.053 208 V CA 2.006 64.420 62.300 0.190 0.000 1.027 208 V CB -1.558 30.363 31.823 0.164 0.000 0.646 208 V HN 0.588 nan 8.190 nan 0.000 0.447 209 G N -0.602 108.221 108.800 0.037 0.000 2.422 209 G HA2 -0.190 3.759 3.960 -0.018 0.000 0.218 209 G HA3 -0.190 3.759 3.960 -0.018 0.000 0.218 209 G C 1.733 176.632 174.900 -0.002 0.000 1.146 209 G CA 1.070 46.179 45.100 0.014 0.000 0.769 209 G HN 0.618 nan 8.290 nan 0.000 0.547 210 A N 0.131 122.920 122.820 -0.052 0.000 1.873 210 A HA 0.133 4.442 4.320 -0.018 0.000 0.215 210 A C 2.595 180.130 177.584 -0.081 0.000 1.186 210 A CA 1.658 53.661 52.037 -0.056 0.000 0.616 210 A CB -0.611 18.314 19.000 -0.124 0.000 0.823 210 A HN 0.230 nan 8.150 nan 0.000 0.442 211 V N 0.291 120.055 119.914 -0.249 0.000 2.332 211 V HA -0.256 3.853 4.120 -0.018 0.000 0.248 211 V C 2.631 178.644 176.094 -0.136 0.000 1.055 211 V CA 2.495 64.615 62.300 -0.299 0.000 1.038 211 V CB -0.709 30.815 31.823 -0.499 0.000 0.651 211 V HN 0.747 nan 8.190 nan 0.000 0.450 212 E N 0.080 120.258 120.200 -0.035 0.000 2.150 212 E HA -0.230 4.109 4.350 -0.018 0.000 0.193 212 E C 1.874 178.459 176.600 -0.025 0.000 0.985 212 E CA 1.319 57.727 56.400 0.014 0.000 0.814 212 E CB -0.459 29.294 29.700 0.089 0.000 0.752 212 E HN 0.525 nan 8.360 nan 0.000 0.466 213 F N 0.672 120.527 119.950 -0.158 0.000 2.134 213 F HA -0.057 4.464 4.527 -0.009 0.000 0.299 213 F C 2.000 177.665 175.800 -0.225 0.000 1.097 213 F CA 1.642 59.517 58.000 -0.208 0.000 1.264 213 F CB -0.750 38.161 39.000 -0.149 0.000 1.001 213 F HN 0.113 nan 8.300 nan 0.000 0.479 214 A N 0.368 123.043 122.820 -0.242 0.000 1.898 214 A HA -0.167 4.142 4.320 -0.018 0.000 0.216 214 A C 2.212 179.616 177.584 -0.300 0.000 1.181 214 A CA 1.646 53.498 52.037 -0.308 0.000 0.620 214 A CB -0.726 18.167 19.000 -0.179 0.000 0.819 214 A HN 0.373 nan 8.150 nan 0.000 0.442 215 R N 0.303 120.660 120.500 -0.237 0.000 2.081 215 R HA 0.013 4.342 4.340 -0.018 0.000 0.235 215 R C 1.763 177.915 176.300 -0.246 0.000 1.131 215 R CA 1.586 57.562 56.100 -0.207 0.000 0.960 215 R CB -1.049 29.152 30.300 -0.165 0.000 0.856 215 R HN 0.497 nan 8.270 nan 0.000 0.436 216 L N 0.544 121.548 121.223 -0.365 0.000 2.191 216 L HA -0.174 4.155 4.340 -0.018 0.000 0.212 216 L C 2.186 178.729 176.870 -0.544 0.000 1.103 216 L CA 1.047 55.536 54.840 -0.585 0.000 0.769 216 L CB -0.457 40.919 42.059 -1.138 0.000 0.908 216 L HN 0.244 nan 8.230 nan 0.000 0.438 217 Q N -0.533 118.985 119.800 -0.470 0.000 2.291 217 Q HA -0.154 4.175 4.340 -0.018 0.000 0.206 217 Q C 2.159 178.098 176.000 -0.102 0.000 0.976 217 Q CA 1.857 57.522 55.803 -0.229 0.000 0.875 217 Q CB -0.570 27.990 28.738 -0.295 0.000 0.927 217 Q HN 0.618 nan 8.270 nan 0.000 0.450 218 T N -2.998 111.481 114.554 -0.125 0.000 3.107 218 T HA 0.263 4.602 4.350 -0.018 0.000 0.249 218 T C 0.805 175.484 174.700 -0.035 0.000 1.096 218 T CA -0.150 61.906 62.100 -0.074 0.000 1.012 218 T CB -0.047 68.768 68.868 -0.087 0.000 0.977 218 T HN -0.002 nan 8.240 nan 0.000 0.527 219 I N 2.138 122.700 120.570 -0.013 0.000 2.321 219 I HA 0.313 4.472 4.170 -0.018 0.000 0.291 219 I C -1.737 174.416 176.117 0.060 0.000 0.998 219 I CA -2.875 58.448 61.300 0.039 0.000 1.227 219 I CB 2.291 40.336 38.000 0.075 0.000 1.368 219 I HN -0.126 nan 8.210 nan 0.000 0.466 220 P HA -0.186 nan 4.420 nan 0.000 0.215 220 P C 1.496 178.821 177.300 0.042 0.000 1.157 220 P CA 1.218 64.338 63.100 0.034 0.000 0.868 220 P CB 0.285 32.005 31.700 0.034 0.000 0.788 221 A N -1.443 121.440 122.820 0.104 0.000 1.978 221 A HA -0.227 4.082 4.320 -0.018 0.000 0.220 221 A C 2.073 179.707 177.584 0.082 0.000 1.170 221 A CA 1.466 53.609 52.037 0.177 0.000 0.636 221 A CB -1.755 17.446 19.000 0.334 0.000 0.810 221 A HN 0.168 nan 8.150 nan 0.000 0.448 222 F N 0.295 120.061 119.950 -0.306 0.000 2.098 222 F HA -0.107 4.406 4.527 -0.023 0.000 0.294 222 F C 2.425 178.020 175.800 -0.343 0.000 1.107 222 F CA 1.862 59.420 58.000 -0.738 0.000 1.234 222 F CB -0.351 38.198 39.000 -0.751 0.000 1.002 222 F HN 0.164 nan 8.300 nan 0.000 0.472 223 Q N 0.937 120.545 119.800 -0.320 0.000 2.152 223 Q HA -0.235 4.095 4.340 -0.018 0.000 0.206 223 Q C 2.160 177.997 176.000 -0.272 0.000 0.985 223 Q CA 1.927 57.542 55.803 -0.313 0.000 0.863 223 Q CB -0.526 28.146 28.738 -0.110 0.000 0.904 223 Q HN 0.483 nan 8.270 nan 0.000 0.422 224 K N -0.053 120.247 120.400 -0.168 0.000 2.062 224 K HA -0.045 4.264 4.320 -0.018 0.000 0.205 224 K C 2.302 178.838 176.600 -0.107 0.000 1.051 224 K CA 1.163 57.391 56.287 -0.097 0.000 0.941 224 K CB -0.183 32.302 32.500 -0.025 0.000 0.719 224 K HN 0.023 nan 8.250 nan 0.000 0.440 225 S N 0.914 116.541 115.700 -0.123 0.000 2.383 225 S HA -0.098 4.361 4.470 -0.018 0.000 0.227 225 S C 1.908 176.403 174.600 -0.175 0.000 1.026 225 S CA 0.785 58.951 58.200 -0.056 0.000 0.981 225 S CB -0.176 63.114 63.200 0.150 0.000 0.818 225 S HN 0.247 nan 8.310 nan 0.000 0.472 226 L N 2.013 122.983 121.223 -0.422 0.000 2.046 226 L HA 0.083 4.412 4.340 -0.018 0.000 0.208 226 L C 2.477 179.224 176.870 -0.205 0.000 1.077 226 L CA 2.126 56.721 54.840 -0.408 0.000 0.747 226 L CB -1.200 40.454 42.059 -0.676 0.000 0.896 226 L HN 0.317 nan 8.230 nan 0.000 0.432 227 A N -0.375 122.339 122.820 -0.177 0.000 1.883 227 A HA -0.276 4.033 4.320 -0.018 0.000 0.217 227 A C 2.329 179.875 177.584 -0.063 0.000 1.186 227 A CA 2.276 54.254 52.037 -0.100 0.000 0.624 227 A CB -0.569 18.382 19.000 -0.083 0.000 0.822 227 A HN 0.558 nan 8.150 nan 0.000 0.444 228 K N -0.610 119.758 120.400 -0.053 0.000 2.057 228 K HA -0.036 4.273 4.320 -0.018 0.000 0.206 228 K C 1.839 178.430 176.600 -0.014 0.000 1.050 228 K CA 1.294 57.568 56.287 -0.022 0.000 0.935 228 K CB -0.405 32.092 32.500 -0.005 0.000 0.715 228 K HN 0.276 nan 8.250 nan 0.000 0.439 229 V N 1.601 121.501 119.914 -0.023 0.000 2.392 229 V HA -0.275 3.834 4.120 -0.018 0.000 0.249 229 V C 2.423 178.512 176.094 -0.009 0.000 1.059 229 V CA 1.752 64.048 62.300 -0.007 0.000 1.051 229 V CB -0.510 31.302 31.823 -0.017 0.000 0.658 229 V HN 0.316 nan 8.190 nan 0.000 0.455 230 R N 0.441 120.924 120.500 -0.028 0.000 2.073 230 R HA -0.217 4.112 4.340 -0.018 0.000 0.234 230 R C 2.440 178.735 176.300 -0.007 0.000 1.134 230 R CA 2.072 58.161 56.100 -0.018 0.000 0.952 230 R CB -0.213 30.069 30.300 -0.030 0.000 0.850 230 R HN 0.831 nan 8.270 nan 0.000 0.433 231 E N -0.194 120.001 120.200 -0.009 0.000 2.152 231 E HA -0.175 4.164 4.350 -0.018 0.000 0.192 231 E C 1.567 178.170 176.600 0.005 0.000 0.983 231 E CA 0.963 57.362 56.400 -0.003 0.000 0.818 231 E CB -0.164 29.533 29.700 -0.005 0.000 0.758 231 E HN 0.482 nan 8.360 nan 0.000 0.467 232 E N 1.161 121.367 120.200 0.009 0.000 2.051 232 E HA -0.110 4.230 4.350 -0.018 0.000 0.192 232 E C 2.175 178.788 176.600 0.022 0.000 0.991 232 E CA 1.061 57.472 56.400 0.019 0.000 0.799 232 E CB -0.084 29.633 29.700 0.029 0.000 0.748 232 E HN 0.327 nan 8.360 nan 0.000 0.449 233 L N 0.986 122.223 121.223 0.022 0.000 2.465 233 L HA -0.045 4.284 4.340 -0.018 0.000 0.224 233 L C 1.490 178.373 176.870 0.020 0.000 1.145 233 L CA 0.397 55.252 54.840 0.025 0.000 0.834 233 L CB -0.154 41.920 42.059 0.025 0.000 0.944 233 L HN 0.115 nan 8.230 nan 0.000 0.451 234 N N -1.052 117.656 118.700 0.014 0.000 2.205 234 N HA -0.003 4.726 4.740 -0.018 0.000 0.201 234 N C 0.137 175.654 175.510 0.010 0.000 1.128 234 N CA 0.048 53.105 53.050 0.012 0.000 0.867 234 N CB 0.566 39.058 38.487 0.008 0.000 0.996 234 N HN 0.217 nan 8.380 nan 0.000 0.503 235 D N 1.866 122.273 120.400 0.011 0.000 2.425 235 D HA -0.037 4.593 4.640 -0.018 0.000 0.247 235 D C 1.092 177.398 176.300 0.010 0.000 1.147 235 D CA 0.217 54.222 54.000 0.009 0.000 0.879 235 D CB 1.365 42.171 40.800 0.010 0.000 1.179 235 D HN -0.019 nan 8.370 nan 0.000 0.456 236 K N 3.386 123.791 120.400 0.008 0.000 2.218 236 K HA -0.184 4.125 4.320 -0.018 0.000 0.205 236 K C 1.276 177.880 176.600 0.008 0.000 1.046 236 K CA 1.248 57.539 56.287 0.007 0.000 0.933 236 K CB 0.084 32.587 32.500 0.005 0.000 0.728 236 K HN 0.500 nan 8.250 nan 0.000 0.454 237 N N -0.068 118.637 118.700 0.007 0.000 2.409 237 N HA -0.044 4.685 4.740 -0.018 0.000 0.179 237 N C 0.766 176.283 175.510 0.010 0.000 1.032 237 N CA 0.325 53.379 53.050 0.007 0.000 0.898 237 N CB 0.126 38.616 38.487 0.004 0.000 0.971 237 N HN 0.202 nan 8.380 nan 0.000 0.441 238 N N 0.748 119.456 118.700 0.014 0.000 2.280 238 N HA 0.110 4.839 4.740 -0.018 0.000 0.192 238 N C -0.167 175.357 175.510 0.023 0.000 1.109 238 N CA 0.042 53.105 53.050 0.020 0.000 0.855 238 N CB 0.669 39.171 38.487 0.026 0.000 0.974 238 N HN 0.183 nan 8.380 nan 0.000 0.482 239 L N 1.467 122.701 121.223 0.019 0.000 2.490 239 L HA 0.081 4.410 4.340 -0.018 0.000 0.274 239 L C -0.009 176.873 176.870 0.020 0.000 1.201 239 L CA 0.034 54.886 54.840 0.020 0.000 0.869 239 L CB 0.272 42.341 42.059 0.015 0.000 1.123 239 L HN -0.038 nan 8.230 nan 0.000 0.484 240 L N 2.850 124.086 121.223 0.023 0.000 2.370 240 L HA 0.572 4.901 4.340 -0.018 0.000 0.266 240 L C 0.053 176.935 176.870 0.019 0.000 1.002 240 L CA 0.011 54.864 54.840 0.023 0.000 0.818 240 L CB 2.247 44.324 42.059 0.029 0.000 1.325 240 L HN 0.745 nan 8.230 nan 0.000 0.418 241 S N 0.000 115.710 115.700 0.016 0.000 2.498 241 S HA 0.000 4.459 4.470 -0.018 0.000 0.327 241 S CA 0.000 58.208 58.200 0.013 0.000 1.107 241 S CB 0.000 63.206 63.200 0.010 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517