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 1is7_1_C DATA FIRST_RESID 48 DATA SEQUENCE RPRSEEDNEL NLPNLAAAYS SILRSLGEDP QRQGLLKTPW RAATAMQFFT DATA SEQUENCE KGYQETISDV LNDAIFDEDH DEMVIVKDID MFSMCEHHLV PFVGRVHIGY DATA SEQUENCE LPNKQVLGLS KLARIVEIYS RRLQVQERLT KQIAVAITEA LQPAGVGVVI DATA SEQUENCE EATHMCMVMR GVQKMNSKTV TSTMLGVFRE DPKTREEFLT LIRS 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 48 R HA 0.000 nan 4.340 nan 0.000 0.208 48 R C 0.000 176.305 176.300 0.008 0.000 0.893 48 R CA 0.000 56.102 56.100 0.004 0.000 0.921 48 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 49 P HA 0.185 nan 4.420 nan 0.000 0.276 49 P C -0.491 176.820 177.300 0.019 0.000 1.235 49 P CA -0.442 62.670 63.100 0.020 0.000 0.772 49 P CB 0.857 32.562 31.700 0.009 0.000 0.871 50 R N 1.751 122.270 120.500 0.033 0.000 2.817 50 R HA 0.235 4.575 4.340 -0.001 0.000 0.264 50 R C 0.213 176.527 176.300 0.023 0.000 1.009 50 R CA 0.573 56.688 56.100 0.026 0.000 1.133 50 R CB 0.257 30.586 30.300 0.049 0.000 1.013 50 R HN 0.802 nan 8.270 nan 0.000 0.453 51 S N 0.361 116.072 115.700 0.018 0.000 2.607 51 S HA 0.206 4.675 4.470 -0.001 0.000 0.273 51 S C 0.183 174.796 174.600 0.021 0.000 1.148 51 S CA -1.088 57.123 58.200 0.018 0.000 0.833 51 S CB 1.703 64.910 63.200 0.012 0.000 1.130 51 S HN 0.620 nan 8.310 nan 0.000 0.470 52 E N 0.973 121.186 120.200 0.022 0.000 2.273 52 E HA -0.211 4.138 4.350 -0.001 0.000 0.198 52 E C 1.460 178.073 176.600 0.022 0.000 1.002 52 E CA 1.488 57.903 56.400 0.025 0.000 0.828 52 E CB -0.117 29.597 29.700 0.023 0.000 0.747 52 E HN 0.849 nan 8.360 nan 0.000 0.491 53 E N 0.720 120.930 120.200 0.017 0.000 2.033 53 E HA -0.147 4.202 4.350 -0.001 0.000 0.189 53 E C 1.275 177.883 176.600 0.013 0.000 0.979 53 E CA 0.800 57.209 56.400 0.015 0.000 0.802 53 E CB 0.173 29.879 29.700 0.010 0.000 0.763 53 E HN 0.044 nan 8.360 nan 0.000 0.449 54 D N 1.039 121.445 120.400 0.010 0.000 2.133 54 D HA -0.215 4.425 4.640 -0.001 0.000 0.192 54 D C 1.687 177.993 176.300 0.009 0.000 1.001 54 D CA 1.047 55.049 54.000 0.004 0.000 0.844 54 D CB -0.605 40.196 40.800 0.000 0.000 0.944 54 D HN 0.198 nan 8.370 nan 0.000 0.447 55 N N 0.992 119.703 118.700 0.019 0.000 2.007 55 N HA -0.160 4.580 4.740 -0.001 0.000 0.197 55 N C 1.706 177.233 175.510 0.029 0.000 1.050 55 N CA 1.055 54.121 53.050 0.027 0.000 0.856 55 N CB -0.463 38.047 38.487 0.039 0.000 1.050 55 N HN 0.440 nan 8.380 nan 0.000 0.423 56 E N 0.702 120.922 120.200 0.033 0.000 2.130 56 E HA -0.128 4.221 4.350 -0.001 0.000 0.196 56 E C 1.967 178.587 176.600 0.033 0.000 0.998 56 E CA 0.664 57.089 56.400 0.041 0.000 0.806 56 E CB -0.184 29.538 29.700 0.038 0.000 0.738 56 E HN 0.367 nan 8.360 nan 0.000 0.459 57 L N 0.702 121.937 121.223 0.020 0.000 2.395 57 L HA -0.054 4.286 4.340 -0.001 0.000 0.218 57 L C 1.810 178.681 176.870 0.001 0.000 1.130 57 L CA 0.478 55.324 54.840 0.011 0.000 0.826 57 L CB -0.209 41.853 42.059 0.005 0.000 0.941 57 L HN 0.124 nan 8.230 nan 0.000 0.451 58 N N -0.495 118.204 118.700 -0.002 0.000 2.348 58 N HA 0.005 4.745 4.740 -0.001 0.000 0.183 58 N C 1.736 177.229 175.510 -0.027 0.000 1.094 58 N CA 0.152 53.191 53.050 -0.019 0.000 0.885 58 N CB 0.488 38.961 38.487 -0.022 0.000 1.065 58 N HN 0.110 nan 8.380 nan 0.000 0.472 59 L N 2.841 124.062 121.223 -0.003 0.000 1.997 59 L HA -0.095 4.244 4.340 -0.001 0.000 0.216 59 L C -1.001 175.821 176.870 -0.080 0.000 1.074 59 L CA 2.316 57.152 54.840 -0.007 0.000 0.763 59 L CB -1.417 40.678 42.059 0.059 0.000 0.890 59 L HN 0.017 nan 8.230 nan 0.000 0.434 60 P HA -0.143 nan 4.420 nan 0.000 0.215 60 P C 1.264 178.463 177.300 -0.168 0.000 1.153 60 P CA 1.612 64.642 63.100 -0.116 0.000 0.853 60 P CB -0.220 31.474 31.700 -0.011 0.000 0.788 61 N N -0.704 117.929 118.700 -0.111 0.000 2.149 61 N HA -0.129 4.611 4.740 -0.001 0.000 0.188 61 N C 1.714 177.123 175.510 -0.168 0.000 1.019 61 N CA 1.166 54.144 53.050 -0.120 0.000 0.857 61 N CB -0.578 37.857 38.487 -0.088 0.000 0.997 61 N HN 0.194 nan 8.380 nan 0.000 0.426 62 L N 0.817 121.942 121.223 -0.164 0.000 2.005 62 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 62 L C 2.616 179.353 176.870 -0.221 0.000 1.072 62 L CA 1.041 55.764 54.840 -0.195 0.000 0.744 62 L CB -0.623 41.390 42.059 -0.077 0.000 0.895 62 L HN 0.075 nan 8.230 nan 0.000 0.433 63 A N 0.180 122.834 122.820 -0.276 0.000 1.948 63 A HA -0.263 4.056 4.320 -0.001 0.000 0.220 63 A C 2.498 179.852 177.584 -0.383 0.000 1.177 63 A CA 2.072 53.831 52.037 -0.464 0.000 0.636 63 A CB -0.786 17.499 19.000 -1.192 0.000 0.815 63 A HN 0.452 nan 8.150 nan 0.000 0.449 64 A N -0.296 122.329 122.820 -0.325 0.000 1.877 64 A HA 0.169 4.488 4.320 -0.001 0.000 0.216 64 A C 2.539 180.021 177.584 -0.170 0.000 1.186 64 A CA 2.147 54.053 52.037 -0.218 0.000 0.620 64 A CB -1.085 17.817 19.000 -0.163 0.000 0.822 64 A HN 1.122 nan 8.150 nan 0.000 0.443 65 A N -1.358 121.332 122.820 -0.217 0.000 1.883 65 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 65 A C 2.126 179.575 177.584 -0.226 0.000 1.186 65 A CA 1.592 53.480 52.037 -0.248 0.000 0.624 65 A CB -0.893 17.890 19.000 -0.362 0.000 0.822 65 A HN 0.644 nan 8.150 nan 0.000 0.444 66 Y N -0.551 119.689 120.300 -0.100 0.000 2.242 66 Y HA -0.154 4.395 4.550 -0.001 0.000 0.291 66 Y C 3.167 179.027 175.900 -0.066 0.000 1.137 66 Y CA 1.158 59.213 58.100 -0.074 0.000 1.181 66 Y CB -0.083 38.327 38.460 -0.085 0.000 0.989 66 Y HN 0.391 nan 8.280 nan 0.000 0.527 67 S N -0.863 114.860 115.700 0.038 0.000 2.399 67 S HA -0.222 4.248 4.470 -0.001 0.000 0.231 67 S C 2.316 176.925 174.600 0.015 0.000 1.022 67 S CA 1.402 59.611 58.200 0.014 0.000 0.983 67 S CB -0.509 62.667 63.200 -0.040 0.000 0.803 67 S HN 0.464 nan 8.310 nan 0.000 0.480 68 S N 0.755 116.449 115.700 -0.010 0.000 2.357 68 S HA 0.025 4.495 4.470 -0.001 0.000 0.221 68 S C 1.804 176.412 174.600 0.013 0.000 1.031 68 S CA 1.131 59.326 58.200 -0.009 0.000 0.982 68 S CB -0.544 62.634 63.200 -0.036 0.000 0.853 68 S HN 0.618 nan 8.310 nan 0.000 0.458 69 I N 1.158 121.745 120.570 0.030 0.000 2.163 69 I HA -0.169 4.000 4.170 -0.001 0.000 0.243 69 I C 2.297 178.453 176.117 0.065 0.000 1.085 69 I CA 0.830 62.165 61.300 0.059 0.000 1.347 69 I CB -0.512 37.560 38.000 0.119 0.000 1.044 69 I HN 0.293 nan 8.210 nan 0.000 0.408 70 L N 0.709 121.976 121.223 0.074 0.000 2.043 70 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 70 L C 2.661 179.556 176.870 0.042 0.000 1.075 70 L CA 1.918 56.793 54.840 0.058 0.000 0.752 70 L CB -0.752 41.342 42.059 0.058 0.000 0.891 70 L HN 0.148 nan 8.230 nan 0.000 0.432 71 R N -1.675 118.845 120.500 0.035 0.000 2.073 71 R HA -0.032 4.308 4.340 -0.001 0.000 0.229 71 R C 2.168 178.482 176.300 0.024 0.000 1.120 71 R CA 1.284 57.400 56.100 0.026 0.000 0.967 71 R CB -0.396 29.916 30.300 0.021 0.000 0.862 71 R HN 0.292 nan 8.270 nan 0.000 0.436 72 S N 1.189 116.903 115.700 0.024 0.000 2.465 72 S HA -0.057 4.413 4.470 -0.001 0.000 0.241 72 S C 1.787 176.402 174.600 0.026 0.000 1.000 72 S CA 0.871 59.084 58.200 0.021 0.000 0.964 72 S CB -0.075 63.137 63.200 0.020 0.000 0.763 72 S HN 0.247 nan 8.310 nan 0.000 0.512 73 L N -0.435 120.807 121.223 0.031 0.000 2.354 73 L HA 0.256 4.596 4.340 -0.001 0.000 0.212 73 L C 1.942 178.828 176.870 0.027 0.000 1.091 73 L CA 0.760 55.619 54.840 0.032 0.000 0.828 73 L CB -0.112 41.970 42.059 0.039 0.000 0.973 73 L HN 0.522 nan 8.230 nan 0.000 0.461 74 G N -1.146 107.669 108.800 0.025 0.000 2.318 74 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.172 74 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.172 74 G C 0.130 175.044 174.900 0.022 0.000 1.002 74 G CA -0.577 44.536 45.100 0.022 0.000 0.697 74 G HN 0.088 nan 8.290 nan 0.000 0.483 75 E N 0.805 121.020 120.200 0.026 0.000 2.371 75 E HA 0.419 4.768 4.350 -0.001 0.000 0.257 75 E C -0.855 175.761 176.600 0.027 0.000 1.134 75 E CA -0.326 56.090 56.400 0.026 0.000 0.919 75 E CB 1.225 30.943 29.700 0.029 0.000 1.025 75 E HN 0.199 nan 8.360 nan 0.000 0.438 76 D N 1.650 122.066 120.400 0.027 0.000 2.454 76 D HA 0.224 4.864 4.640 -0.001 0.000 0.225 76 D C -2.135 174.186 176.300 0.035 0.000 1.081 76 D CA -2.341 51.676 54.000 0.028 0.000 0.864 76 D CB 1.072 41.886 40.800 0.024 0.000 1.040 76 D HN -0.091 nan 8.370 nan 0.000 0.517 77 P HA -0.080 nan 4.420 nan 0.000 0.249 77 P C 0.565 177.903 177.300 0.062 0.000 1.227 77 P CA 0.714 63.848 63.100 0.057 0.000 0.753 77 P CB 0.301 32.037 31.700 0.060 0.000 0.966 78 Q N -1.645 118.182 119.800 0.047 0.000 2.396 78 Q HA 0.131 4.470 4.340 -0.001 0.000 0.220 78 Q C 0.807 176.826 176.000 0.032 0.000 0.900 78 Q CA 0.276 56.103 55.803 0.041 0.000 0.925 78 Q CB -0.079 28.679 28.738 0.033 0.000 1.065 78 Q HN 0.349 nan 8.270 nan 0.000 0.535 79 R N 1.082 121.599 120.500 0.028 0.000 2.655 79 R HA -0.107 4.232 4.340 -0.001 0.000 0.266 79 R C 1.766 178.078 176.300 0.020 0.000 0.981 79 R CA 0.891 57.004 56.100 0.021 0.000 1.098 79 R CB 0.030 30.342 30.300 0.020 0.000 0.928 79 R HN 0.350 nan 8.270 nan 0.000 0.425 80 Q N 1.801 121.608 119.800 0.013 0.000 2.112 80 Q HA -0.128 4.212 4.340 -0.001 0.000 0.206 80 Q C 2.132 178.137 176.000 0.009 0.000 0.987 80 Q CA 2.087 57.895 55.803 0.008 0.000 0.858 80 Q CB -0.779 27.961 28.738 0.003 0.000 0.905 80 Q HN 0.911 nan 8.270 nan 0.000 0.420 81 G N -1.323 107.483 108.800 0.010 0.000 2.880 81 G HA2 0.282 4.241 3.960 -0.001 0.000 0.209 81 G HA3 0.282 4.241 3.960 -0.001 0.000 0.209 81 G C 1.174 176.085 174.900 0.019 0.000 1.157 81 G CA 0.572 45.678 45.100 0.010 0.000 0.779 81 G HN 0.397 nan 8.290 nan 0.000 0.539 82 L N 0.220 121.460 121.223 0.028 0.000 2.590 82 L HA 0.450 4.790 4.340 -0.001 0.000 0.227 82 L C 2.419 179.331 176.870 0.069 0.000 1.099 82 L CA 0.413 55.278 54.840 0.042 0.000 0.872 82 L CB -0.094 41.988 42.059 0.039 0.000 1.088 82 L HN 0.108 nan 8.230 nan 0.000 0.479 83 L N -0.481 120.780 121.223 0.064 0.000 1.971 83 L HA -0.274 4.066 4.340 -0.001 0.000 0.215 83 L C 1.837 178.794 176.870 0.146 0.000 1.072 83 L CA 1.630 56.524 54.840 0.089 0.000 0.758 83 L CB -0.445 41.639 42.059 0.041 0.000 0.889 83 L HN 0.176 nan 8.230 nan 0.000 0.433 84 K N -0.985 119.472 120.400 0.094 0.000 2.487 84 K HA 0.022 4.342 4.320 -0.001 0.000 0.192 84 K C 1.767 178.484 176.600 0.196 0.000 1.027 84 K CA 0.314 56.677 56.287 0.126 0.000 1.054 84 K CB 0.054 32.562 32.500 0.014 0.000 0.824 84 K HN 0.269 nan 8.250 nan 0.000 0.510 85 T N 1.587 116.229 114.554 0.147 0.000 2.643 85 T HA -0.086 4.264 4.350 -0.001 0.000 0.264 85 T C -1.013 173.740 174.700 0.088 0.000 1.045 85 T CA 1.052 63.201 62.100 0.082 0.000 1.155 85 T CB -0.838 68.051 68.868 0.035 0.000 0.863 85 T HN 0.091 nan 8.240 nan 0.000 0.420 86 P HA -0.150 nan 4.420 nan 0.000 0.217 86 P C 1.211 178.504 177.300 -0.012 0.000 1.151 86 P CA 1.143 64.263 63.100 0.032 0.000 0.849 86 P CB -0.119 31.538 31.700 -0.072 0.000 0.787 87 W N -0.572 120.742 121.300 0.023 0.000 2.407 87 W HA -0.003 4.657 4.660 -0.001 0.000 0.305 87 W C 2.432 178.936 176.519 -0.025 0.000 1.196 87 W CA 0.981 58.334 57.345 0.013 0.000 1.311 87 W CB -0.775 28.685 29.460 -0.000 0.000 1.135 87 W HN -0.032 nan 8.180 nan 0.000 0.514 88 R N 0.303 120.907 120.500 0.174 0.000 2.073 88 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 88 R C 2.416 178.666 176.300 -0.084 0.000 1.134 88 R CA 1.722 57.838 56.100 0.027 0.000 0.952 88 R CB -0.905 29.395 30.300 -0.001 0.000 0.850 88 R HN 0.013 nan 8.270 nan 0.000 0.433 89 A N 1.211 123.928 122.820 -0.171 0.000 1.940 89 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 89 A C 2.350 179.761 177.584 -0.288 0.000 1.176 89 A CA 1.821 53.603 52.037 -0.425 0.000 0.631 89 A CB -0.605 17.859 19.000 -0.893 0.000 0.814 89 A HN 0.427 nan 8.150 nan 0.000 0.446 90 A N -1.087 121.719 122.820 -0.023 0.000 1.898 90 A HA -0.040 4.280 4.320 -0.001 0.000 0.216 90 A C 2.296 179.904 177.584 0.041 0.000 1.181 90 A CA 2.156 54.282 52.037 0.148 0.000 0.620 90 A CB -1.240 17.811 19.000 0.085 0.000 0.819 90 A HN 0.428 nan 8.150 nan 0.000 0.442 91 T N 0.516 115.076 114.554 0.009 0.000 2.788 91 T HA -0.044 4.305 4.350 -0.001 0.000 0.268 91 T C 2.180 176.828 174.700 -0.087 0.000 1.044 91 T CA 1.576 63.672 62.100 -0.006 0.000 1.139 91 T CB -0.432 68.434 68.868 -0.002 0.000 0.867 91 T HN 0.584 nan 8.240 nan 0.000 0.454 92 A N 1.500 124.196 122.820 -0.208 0.000 1.873 92 A HA -0.041 4.279 4.320 -0.001 0.000 0.215 92 A C 2.244 179.413 177.584 -0.691 0.000 1.186 92 A CA 1.832 53.573 52.037 -0.493 0.000 0.616 92 A CB -0.690 17.998 19.000 -0.520 0.000 0.823 92 A HN 0.411 nan 8.150 nan 0.000 0.442 93 M N -0.077 119.328 119.600 -0.324 0.000 2.279 93 M HA -0.149 4.331 4.480 -0.001 0.000 0.264 93 M C 1.952 178.260 176.300 0.014 0.000 1.062 93 M CA 1.615 56.865 55.300 -0.083 0.000 1.099 93 M CB -0.573 32.130 32.600 0.172 0.000 1.394 93 M HN 0.519 nan 8.290 nan 0.000 0.426 94 Q N -1.617 118.189 119.800 0.009 0.000 2.096 94 Q HA -0.115 4.225 4.340 -0.001 0.000 0.197 94 Q C 2.004 178.054 176.000 0.083 0.000 0.964 94 Q CA 1.492 57.336 55.803 0.068 0.000 0.838 94 Q CB -0.403 28.377 28.738 0.069 0.000 0.906 94 Q HN 0.589 nan 8.270 nan 0.000 0.444 95 F N 0.703 120.600 119.950 -0.089 0.000 2.161 95 F HA -0.180 4.346 4.527 -0.001 0.000 0.300 95 F C 1.580 177.461 175.800 0.136 0.000 1.089 95 F CA 1.360 59.340 58.000 -0.033 0.000 1.282 95 F CB -0.265 38.662 39.000 -0.120 0.000 1.010 95 F HN -0.000 nan 8.300 nan 0.000 0.485 96 F N -0.325 119.592 119.950 -0.056 0.000 2.502 96 F HA -0.102 4.424 4.527 -0.001 0.000 0.298 96 F C 1.694 177.411 175.800 -0.137 0.000 1.111 96 F CA 0.786 58.711 58.000 -0.126 0.000 1.445 96 F CB -0.334 38.677 39.000 0.018 0.000 1.081 96 F HN 0.063 nan 8.300 nan 0.000 0.558 97 T N -3.137 111.481 114.554 0.106 0.000 3.200 97 T HA 0.078 4.427 4.350 -0.001 0.000 0.284 97 T C 1.123 175.849 174.700 0.043 0.000 1.009 97 T CA -0.526 61.627 62.100 0.089 0.000 0.907 97 T CB -0.179 68.877 68.868 0.313 0.000 1.120 97 T HN 0.285 nan 8.240 nan 0.000 0.534 98 K N 1.360 121.724 120.400 -0.060 0.000 2.585 98 K HA 0.100 4.420 4.320 -0.001 0.000 0.194 98 K C 2.056 178.599 176.600 -0.095 0.000 1.037 98 K CA 1.033 57.288 56.287 -0.053 0.000 0.964 98 K CB -0.636 31.801 32.500 -0.106 0.000 0.787 98 K HN 0.309 nan 8.250 nan 0.000 0.488 99 G N 0.364 109.042 108.800 -0.204 0.000 2.484 99 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.218 99 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.218 99 G C 0.865 175.615 174.900 -0.251 0.000 1.130 99 G CA 0.205 45.137 45.100 -0.279 0.000 0.784 99 G HN 0.383 nan 8.290 nan 0.000 0.543 100 Y N 1.132 121.383 120.300 -0.080 0.000 2.293 100 Y HA -0.112 4.437 4.550 -0.001 0.000 0.291 100 Y C 2.841 178.703 175.900 -0.063 0.000 1.137 100 Y CA 1.258 59.319 58.100 -0.065 0.000 1.202 100 Y CB 0.076 38.516 38.460 -0.032 0.000 0.990 100 Y HN 0.355 nan 8.280 nan 0.000 0.537 101 Q N 0.994 120.849 119.800 0.092 0.000 2.259 101 Q HA 0.150 4.490 4.340 -0.001 0.000 0.228 101 Q C -0.716 175.280 176.000 -0.007 0.000 0.909 101 Q CA 0.342 56.169 55.803 0.040 0.000 0.948 101 Q CB -0.169 28.593 28.738 0.039 0.000 1.041 101 Q HN 0.456 nan 8.270 nan 0.000 0.445 102 E N 0.574 120.749 120.200 -0.042 0.000 2.433 102 E HA 0.427 4.777 4.350 -0.001 0.000 0.278 102 E C -1.229 175.306 176.600 -0.108 0.000 0.976 102 E CA -0.722 55.633 56.400 -0.075 0.000 0.793 102 E CB 2.202 31.840 29.700 -0.104 0.000 1.311 102 E HN 0.343 nan 8.360 nan 0.000 0.460 103 T N -2.012 112.485 114.554 -0.095 0.000 2.900 103 T HA 0.343 4.693 4.350 -0.001 0.000 0.303 103 T C 0.835 175.491 174.700 -0.073 0.000 1.142 103 T CA -0.805 61.240 62.100 -0.092 0.000 1.007 103 T CB 1.089 69.934 68.868 -0.038 0.000 1.156 103 T HN 0.639 nan 8.240 nan 0.000 0.490 104 I N 1.377 121.920 120.570 -0.046 0.000 2.300 104 I HA -0.256 3.914 4.170 -0.001 0.000 0.252 104 I C 2.087 178.200 176.117 -0.006 0.000 1.119 104 I CA 1.807 63.109 61.300 0.003 0.000 1.384 104 I CB -0.253 37.791 38.000 0.073 0.000 1.062 104 I HN 0.793 nan 8.210 nan 0.000 0.426 105 S N 1.107 116.802 115.700 -0.009 0.000 2.359 105 S HA -0.251 4.219 4.470 -0.001 0.000 0.223 105 S C 1.516 176.106 174.600 -0.017 0.000 1.039 105 S CA 1.843 60.036 58.200 -0.012 0.000 1.042 105 S CB -0.600 62.594 63.200 -0.010 0.000 0.915 105 S HN 0.588 nan 8.310 nan 0.000 0.439 106 D N 0.917 121.305 120.400 -0.020 0.000 2.190 106 D HA -0.097 4.543 4.640 -0.001 0.000 0.200 106 D C 1.938 178.227 176.300 -0.017 0.000 0.992 106 D CA 1.051 55.040 54.000 -0.019 0.000 0.854 106 D CB -0.324 40.462 40.800 -0.023 0.000 0.936 106 D HN 0.318 nan 8.370 nan 0.000 0.462 107 V N 0.653 120.557 119.914 -0.017 0.000 2.339 107 V HA -0.076 4.043 4.120 -0.001 0.000 0.234 107 V C 1.899 177.981 176.094 -0.019 0.000 1.053 107 V CA 0.220 62.512 62.300 -0.012 0.000 1.042 107 V CB -0.660 31.160 31.823 -0.006 0.000 0.678 107 V HN 0.064 nan 8.190 nan 0.000 0.475 108 L N 1.439 122.651 121.223 -0.020 0.000 4.905 108 L HA -0.439 3.901 4.340 -0.001 0.000 0.053 108 L C 2.347 179.187 176.870 -0.049 0.000 2.499 108 L CA 2.720 57.542 54.840 -0.030 0.000 1.854 108 L CB -1.142 40.901 42.059 -0.026 0.000 2.563 108 L HN 0.788 nan 8.230 nan 0.000 0.802 109 N N -0.410 118.256 118.700 -0.057 0.000 2.247 109 N HA -0.242 4.498 4.740 -0.001 0.000 0.189 109 N C 1.212 176.653 175.510 -0.114 0.000 1.009 109 N CA 2.083 55.083 53.050 -0.083 0.000 0.872 109 N CB -1.154 37.292 38.487 -0.068 0.000 0.980 109 N HN 0.704 nan 8.380 nan 0.000 0.436 110 D N 1.099 121.448 120.400 -0.084 0.000 2.203 110 D HA -0.109 4.531 4.640 -0.001 0.000 0.199 110 D C 0.316 176.534 176.300 -0.137 0.000 0.997 110 D CA 1.662 55.612 54.000 -0.084 0.000 0.863 110 D CB -0.020 40.757 40.800 -0.039 0.000 0.928 110 D HN 0.594 nan 8.370 nan 0.000 0.458 111 A N 0.458 123.185 122.820 -0.155 0.000 3.158 111 A HA 0.475 4.795 4.320 -0.001 0.000 0.302 111 A C -0.646 176.798 177.584 -0.233 0.000 1.162 111 A CA -0.488 51.407 52.037 -0.238 0.000 0.824 111 A CB 0.432 19.487 19.000 0.092 0.000 1.322 111 A HN 0.152 nan 8.150 nan 0.000 0.510 112 I N 1.536 121.807 120.570 -0.499 0.000 2.497 112 I HA 0.736 4.906 4.170 -0.001 0.000 0.284 112 I C -1.889 174.010 176.117 -0.364 0.000 1.060 112 I CA -0.844 60.328 61.300 -0.213 0.000 1.071 112 I CB 0.915 38.846 38.000 -0.114 0.000 1.216 112 I HN 0.317 nan 8.210 nan 0.000 0.442 113 F N 4.688 124.652 119.950 0.023 0.000 2.458 113 F HA 0.503 5.029 4.527 -0.000 0.000 0.330 113 F C 0.167 175.989 175.800 0.037 0.000 1.082 113 F CA -0.854 57.162 58.000 0.026 0.000 0.995 113 F CB 0.891 39.906 39.000 0.025 0.000 1.170 113 F HN 0.302 nan 8.300 nan 0.000 0.478 114 D N 1.598 122.121 120.400 0.205 0.000 2.313 114 D HA 0.181 4.821 4.640 -0.001 0.000 0.239 114 D C 0.190 176.574 176.300 0.140 0.000 1.142 114 D CA 0.249 54.333 54.000 0.140 0.000 0.847 114 D CB 1.754 42.607 40.800 0.089 0.000 1.082 114 D HN 0.593 nan 8.370 nan 0.000 0.480 115 E N 1.146 121.427 120.200 0.135 0.000 2.810 115 E HA 0.018 4.367 4.350 -0.001 0.000 0.214 115 E C -0.589 176.085 176.600 0.124 0.000 0.980 115 E CA -0.387 56.078 56.400 0.109 0.000 1.159 115 E CB -0.025 29.723 29.700 0.079 0.000 1.047 115 E HN 0.416 nan 8.360 nan 0.000 0.484 116 D N 0.431 120.903 120.400 0.119 0.000 2.692 116 D HA -0.283 4.356 4.640 -0.001 0.000 0.233 116 D C -1.103 175.289 176.300 0.152 0.000 1.172 116 D CA 0.844 54.909 54.000 0.108 0.000 0.636 116 D CB -1.040 39.807 40.800 0.078 0.000 1.028 116 D HN 0.358 nan 8.370 nan 0.000 0.419 117 H N 0.202 119.303 119.070 0.052 0.000 2.457 117 H HA 0.514 5.069 4.556 -0.001 0.000 0.335 117 H C 0.059 175.415 175.328 0.048 0.000 1.115 117 H CA -0.414 55.660 56.048 0.044 0.000 1.219 117 H CB 1.175 30.965 29.762 0.047 0.000 1.471 117 H HN 0.224 nan 8.280 nan 0.000 0.491 118 D N 1.496 121.670 120.400 -0.376 0.000 2.760 118 D HA 0.165 4.805 4.640 -0.001 0.000 0.314 118 D C -0.476 175.645 176.300 -0.298 0.000 1.464 118 D CA -0.401 53.467 54.000 -0.221 0.000 0.797 118 D CB 0.292 41.028 40.800 -0.106 0.000 1.149 118 D HN 0.399 nan 8.370 nan 0.000 0.455 119 E N 0.217 120.082 120.200 -0.557 0.000 2.277 119 E HA 0.301 4.650 4.350 -0.001 0.000 0.266 119 E C -0.472 176.037 176.600 -0.152 0.000 0.901 119 E CA -1.299 54.910 56.400 -0.319 0.000 0.782 119 E CB 2.286 31.802 29.700 -0.306 0.000 1.228 119 E HN 0.155 nan 8.360 nan 0.000 0.424 120 M N 2.301 121.858 119.600 -0.071 0.000 2.261 120 M HA 0.005 4.484 4.480 -0.001 0.000 0.350 120 M C -1.187 175.087 176.300 -0.043 0.000 1.343 120 M CA 0.423 55.698 55.300 -0.041 0.000 1.003 120 M CB 0.224 32.818 32.600 -0.009 0.000 1.848 120 M HN 0.200 nan 8.290 nan 0.000 0.456 121 V N 7.340 127.121 119.914 -0.223 0.000 2.555 121 V HA 0.568 4.688 4.120 -0.001 0.000 0.302 121 V C -0.284 175.685 176.094 -0.209 0.000 1.038 121 V CA -0.635 61.510 62.300 -0.259 0.000 0.887 121 V CB 1.971 33.484 31.823 -0.517 0.000 0.991 121 V HN 0.773 nan 8.190 nan 0.000 0.434 122 I N 4.186 124.743 120.570 -0.021 0.000 2.533 122 I HA 0.532 4.702 4.170 -0.001 0.000 0.290 122 I C -1.069 175.117 176.117 0.116 0.000 1.056 122 I CA -0.807 60.558 61.300 0.109 0.000 1.057 122 I CB 2.446 40.564 38.000 0.196 0.000 1.240 122 I HN 0.263 nan 8.210 nan 0.000 0.423 123 V N 6.554 126.566 119.914 0.164 0.000 2.376 123 V HA 0.416 4.535 4.120 -0.001 0.000 0.287 123 V C -0.250 175.951 176.094 0.178 0.000 1.015 123 V CA -0.654 61.731 62.300 0.141 0.000 0.834 123 V CB 1.510 33.414 31.823 0.135 0.000 1.001 123 V HN 0.761 nan 8.190 nan 0.000 0.428 124 K N 2.017 122.519 120.400 0.170 0.000 2.350 124 K HA 0.678 4.997 4.320 -0.001 0.000 0.241 124 K C -0.642 176.083 176.600 0.208 0.000 0.994 124 K CA -0.757 55.695 56.287 0.275 0.000 0.839 124 K CB 1.729 34.360 32.500 0.219 0.000 1.244 124 K HN 0.341 nan 8.250 nan 0.000 0.443 125 D N 0.536 121.110 120.400 0.289 0.000 2.716 125 D HA -0.147 4.492 4.640 -0.001 0.000 0.239 125 D C -0.796 175.494 176.300 -0.018 0.000 1.125 125 D CA 0.863 54.929 54.000 0.110 0.000 0.681 125 D CB -1.102 39.768 40.800 0.116 0.000 1.070 125 D HN 0.520 nan 8.370 nan 0.000 0.432 126 I N 1.328 121.840 120.570 -0.096 0.000 2.291 126 I HA 0.043 4.212 4.170 -0.001 0.000 0.292 126 I C 0.855 176.860 176.117 -0.187 0.000 1.064 126 I CA -0.459 60.782 61.300 -0.099 0.000 1.269 126 I CB 0.636 38.589 38.000 -0.078 0.000 1.418 126 I HN -0.177 nan 8.210 nan 0.000 0.485 127 D N 7.871 128.159 120.400 -0.187 0.000 2.455 127 D HA 0.260 4.900 4.640 -0.001 0.000 0.241 127 D C -0.124 175.806 176.300 -0.616 0.000 1.138 127 D CA 0.437 54.218 54.000 -0.364 0.000 0.877 127 D CB 1.080 41.723 40.800 -0.261 0.000 1.187 127 D HN 0.374 nan 8.370 nan 0.000 0.451 128 M N 0.426 119.498 119.600 -0.881 0.000 2.484 128 M HA 0.657 5.137 4.480 -0.001 0.000 0.289 128 M C -2.022 173.615 176.300 -1.106 0.000 1.206 128 M CA -0.747 54.031 55.300 -0.871 0.000 0.892 128 M CB 1.793 34.145 32.600 -0.413 0.000 1.712 128 M HN 0.042 nan 8.290 nan 0.000 0.462 129 F N 0.280 120.082 119.950 -0.247 0.000 2.547 129 F HA 0.894 5.420 4.527 -0.001 0.000 0.316 129 F C 0.140 175.645 175.800 -0.491 0.000 1.121 129 F CA -0.664 57.125 58.000 -0.353 0.000 0.911 129 F CB 2.135 40.971 39.000 -0.274 0.000 1.179 129 F HN 0.868 nan 8.300 nan 0.000 0.443 130 S N 2.127 117.459 115.700 -0.612 0.000 2.685 130 S HA 0.784 5.253 4.470 -0.001 0.000 0.282 130 S C -1.422 172.783 174.600 -0.659 0.000 1.159 130 S CA -0.714 57.035 58.200 -0.751 0.000 0.833 130 S CB 1.480 63.974 63.200 -1.176 0.000 1.151 130 S HN 0.497 nan 8.310 nan 0.000 0.485 131 M N 1.954 121.362 119.600 -0.320 0.000 2.311 131 M HA 0.351 4.830 4.480 -0.001 0.000 0.325 131 M C -0.584 175.874 176.300 0.263 0.000 1.061 131 M CA -0.452 54.840 55.300 -0.013 0.000 0.957 131 M CB 0.883 33.524 32.600 0.068 0.000 1.646 131 M HN 0.797 nan 8.290 nan 0.000 0.434 132 C N 5.147 124.668 119.300 0.368 0.000 2.540 132 C HA 0.140 4.600 4.460 -0.001 0.000 0.377 132 C C 1.695 176.817 174.990 0.220 0.000 1.274 132 C CA -0.209 59.023 59.018 0.356 0.000 1.718 132 C CB -1.016 26.946 27.740 0.370 0.000 2.391 132 C HN 1.030 nan 8.230 nan 0.000 0.565 133 E N 2.349 122.629 120.200 0.133 0.000 2.331 133 E HA -0.238 4.111 4.350 -0.001 0.000 0.199 133 E C 0.980 177.702 176.600 0.203 0.000 1.008 133 E CA 1.653 58.139 56.400 0.143 0.000 0.843 133 E CB -0.245 29.529 29.700 0.124 0.000 0.761 133 E HN 0.964 nan 8.360 nan 0.000 0.507 134 H N -1.056 118.056 119.070 0.070 0.000 2.431 134 H HA 0.080 4.635 4.556 -0.001 0.000 0.295 134 H C 0.945 176.119 175.328 -0.258 0.000 1.038 134 H CA 1.154 57.142 56.048 -0.101 0.000 1.360 134 H CB 0.265 29.945 29.762 -0.137 0.000 1.433 134 H HN 0.337 nan 8.280 nan 0.000 0.536 135 H N -0.865 118.332 119.070 0.212 0.000 3.170 135 H HA 0.255 4.811 4.556 -0.001 0.000 0.264 135 H C 0.356 175.772 175.328 0.147 0.000 1.113 135 H CA -0.046 56.094 56.048 0.154 0.000 1.194 135 H CB 0.972 30.817 29.762 0.138 0.000 1.553 135 H HN 0.020 nan 8.280 nan 0.000 0.538 136 L N 0.621 122.001 121.223 0.262 0.000 3.898 136 L HA -0.187 4.153 4.340 -0.001 0.000 0.407 136 L C -0.981 176.023 176.870 0.223 0.000 1.207 136 L CA -0.053 54.922 54.840 0.224 0.000 0.931 136 L CB -1.724 40.453 42.059 0.196 0.000 2.014 136 L HN 0.061 nan 8.230 nan 0.000 0.858 137 V N -0.212 119.841 119.914 0.231 0.000 2.667 137 V HA 0.586 4.706 4.120 -0.001 0.000 0.308 137 V C -1.722 174.465 176.094 0.155 0.000 1.048 137 V CA -1.195 61.210 62.300 0.175 0.000 0.928 137 V CB 2.030 33.943 31.823 0.151 0.000 1.004 137 V HN -0.037 nan 8.190 nan 0.000 0.444 138 P HA 0.397 nan 4.420 nan 0.000 0.281 138 P C -1.324 176.000 177.300 0.040 0.000 1.249 138 P CA -0.332 62.745 63.100 -0.039 0.000 0.810 138 P CB 1.046 32.608 31.700 -0.229 0.000 1.008 139 F N 0.293 120.152 119.950 -0.151 0.000 2.467 139 F HA 0.638 5.165 4.527 -0.001 0.000 0.336 139 F C -0.955 174.706 175.800 -0.232 0.000 1.123 139 F CA -1.468 56.358 58.000 -0.291 0.000 0.964 139 F CB 0.881 39.452 39.000 -0.715 0.000 1.136 139 F HN -0.045 nan 8.300 nan 0.000 0.447 140 V N 3.440 123.299 119.914 -0.092 0.000 2.630 140 V HA 0.997 5.117 4.120 -0.001 0.000 0.305 140 V C 0.294 176.323 176.094 -0.108 0.000 1.046 140 V CA 0.062 62.291 62.300 -0.119 0.000 0.934 140 V CB 0.923 32.743 31.823 -0.006 0.000 1.003 140 V HN 1.300 nan 8.190 nan 0.000 0.451 141 G N 3.585 112.268 108.800 -0.196 0.000 2.450 141 G HA2 0.528 4.488 3.960 -0.001 0.000 0.273 141 G HA3 0.528 4.488 3.960 -0.001 0.000 0.273 141 G C -1.519 173.246 174.900 -0.224 0.000 1.221 141 G CA -0.847 44.164 45.100 -0.148 0.000 0.900 141 G HN 0.521 nan 8.290 nan 0.000 0.483 142 R N -1.075 119.309 120.500 -0.193 0.000 2.725 142 R HA 0.671 5.011 4.340 -0.001 0.000 0.277 142 R C -1.409 174.658 176.300 -0.388 0.000 0.987 142 R CA -0.696 55.236 56.100 -0.279 0.000 0.901 142 R CB 2.741 32.908 30.300 -0.221 0.000 1.207 142 R HN 0.375 nan 8.270 nan 0.000 0.463 143 V N 2.599 122.252 119.914 -0.435 0.000 2.555 143 V HA 0.424 4.544 4.120 -0.001 0.000 0.302 143 V C -0.547 175.251 176.094 -0.493 0.000 1.038 143 V CA -0.883 61.190 62.300 -0.378 0.000 0.887 143 V CB 1.762 33.479 31.823 -0.177 0.000 0.991 143 V HN 0.678 nan 8.190 nan 0.000 0.434 144 H N 4.650 123.757 119.070 0.063 0.000 2.547 144 H HA 0.645 5.200 4.556 -0.001 0.000 0.342 144 H C -0.892 174.582 175.328 0.242 0.000 1.048 144 H CA -0.494 55.625 56.048 0.120 0.000 1.204 144 H CB 2.215 32.011 29.762 0.057 0.000 1.493 144 H HN 0.480 nan 8.280 nan 0.000 0.511 145 I N 1.616 122.394 120.570 0.347 0.000 2.545 145 I HA 0.535 4.705 4.170 -0.001 0.000 0.292 145 I C 0.333 176.610 176.117 0.267 0.000 1.040 145 I CA -0.724 60.727 61.300 0.251 0.000 1.068 145 I CB 2.549 40.636 38.000 0.145 0.000 1.251 145 I HN 0.607 nan 8.210 nan 0.000 0.424 146 G N 4.516 113.281 108.800 -0.059 0.000 2.659 146 G HA2 0.766 4.726 3.960 -0.001 0.000 0.296 146 G HA3 0.766 4.726 3.960 -0.001 0.000 0.296 146 G C -1.961 172.746 174.900 -0.321 0.000 1.369 146 G CA -0.469 44.535 45.100 -0.160 0.000 0.937 146 G HN 0.618 nan 8.290 nan 0.000 0.485 147 Y N -1.046 119.200 120.300 -0.089 0.000 2.565 147 Y HA 0.647 5.197 4.550 -0.000 0.000 0.330 147 Y C -1.631 174.375 175.900 0.176 0.000 1.150 147 Y CA -1.615 56.436 58.100 -0.082 0.000 1.055 147 Y CB 1.346 39.727 38.460 -0.132 0.000 1.337 147 Y HN 0.467 nan 8.280 nan 0.000 0.457 148 L N 5.784 127.220 121.223 0.356 0.000 2.288 148 L HA 0.435 4.775 4.340 -0.001 0.000 0.283 148 L C -2.231 174.775 176.870 0.227 0.000 1.072 148 L CA -1.984 52.975 54.840 0.199 0.000 0.862 148 L CB 1.405 43.566 42.059 0.169 0.000 1.245 148 L HN 0.479 nan 8.230 nan 0.000 0.432 149 P HA -0.047 nan 4.420 nan 0.000 0.269 149 P C -0.870 176.512 177.300 0.137 0.000 1.209 149 P CA -0.082 63.184 63.100 0.277 0.000 0.776 149 P CB 0.787 32.687 31.700 0.333 0.000 0.876 150 N N 1.805 120.574 118.700 0.116 0.000 2.990 150 N HA 0.090 4.830 4.740 -0.001 0.000 0.288 150 N C 0.108 175.662 175.510 0.072 0.000 1.624 150 N CA -0.451 52.641 53.050 0.070 0.000 0.961 150 N CB -0.038 38.481 38.487 0.052 0.000 1.259 150 N HN 0.220 nan 8.380 nan 0.000 0.489 151 K N -0.822 119.630 120.400 0.086 0.000 4.018 151 K HA -0.249 4.071 4.320 -0.001 0.000 0.416 151 K C -0.455 176.218 176.600 0.122 0.000 0.464 151 K CA 1.550 57.894 56.287 0.094 0.000 1.816 151 K CB -0.797 31.742 32.500 0.065 0.000 0.928 151 K HN 0.494 nan 8.250 nan 0.000 0.497 152 Q N 0.863 120.729 119.800 0.110 0.000 2.267 152 Q HA 0.467 4.806 4.340 -0.001 0.000 0.255 152 Q C -0.497 175.603 176.000 0.167 0.000 0.923 152 Q CA -0.420 55.451 55.803 0.113 0.000 0.925 152 Q CB 1.876 30.648 28.738 0.057 0.000 1.195 152 Q HN 0.039 nan 8.270 nan 0.000 0.417 153 V N 2.963 122.997 119.914 0.200 0.000 3.019 153 V HA 0.498 4.617 4.120 -0.001 0.000 0.317 153 V C -0.377 175.840 176.094 0.205 0.000 1.094 153 V CA -0.924 61.536 62.300 0.268 0.000 1.000 153 V CB 2.103 34.088 31.823 0.270 0.000 1.060 153 V HN 0.637 nan 8.190 nan 0.000 0.443 154 L N 1.251 122.588 121.223 0.190 0.000 2.346 154 L HA 0.750 5.090 4.340 -0.001 0.000 0.276 154 L C 0.575 177.564 176.870 0.200 0.000 1.006 154 L CA -0.404 54.511 54.840 0.125 0.000 0.817 154 L CB 1.707 43.731 42.059 -0.057 0.000 1.272 154 L HN 0.836 nan 8.230 nan 0.000 0.421 155 G N 2.880 111.827 108.800 0.246 0.000 2.467 155 G HA2 0.265 4.225 3.960 -0.001 0.000 0.257 155 G HA3 0.265 4.225 3.960 -0.001 0.000 0.257 155 G C 0.892 175.868 174.900 0.126 0.000 1.227 155 G CA -0.530 44.694 45.100 0.207 0.000 0.835 155 G HN 0.735 nan 8.290 nan 0.000 0.556 156 L N 1.376 122.649 121.223 0.083 0.000 1.990 156 L HA -0.203 4.136 4.340 -0.001 0.000 0.213 156 L C 3.163 180.073 176.870 0.066 0.000 1.072 156 L CA 1.804 56.686 54.840 0.070 0.000 0.755 156 L CB -0.591 41.496 42.059 0.046 0.000 0.889 156 L HN 0.550 nan 8.230 nan 0.000 0.432 157 S N -0.258 115.483 115.700 0.068 0.000 2.359 157 S HA -0.214 4.255 4.470 -0.001 0.000 0.222 157 S C 1.941 176.576 174.600 0.058 0.000 1.038 157 S CA 1.454 59.691 58.200 0.061 0.000 1.051 157 S CB -0.205 63.034 63.200 0.065 0.000 0.944 157 S HN 0.232 nan 8.310 nan 0.000 0.433 158 K N 1.200 121.642 120.400 0.069 0.000 2.044 158 K HA -0.033 4.286 4.320 -0.001 0.000 0.210 158 K C 1.962 178.585 176.600 0.039 0.000 1.049 158 K CA 0.884 57.201 56.287 0.051 0.000 0.927 158 K CB -0.948 31.585 32.500 0.056 0.000 0.713 158 K HN 0.219 nan 8.250 nan 0.000 0.443 159 L N 0.306 121.557 121.223 0.047 0.000 2.017 159 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 159 L C 1.997 178.889 176.870 0.037 0.000 1.073 159 L CA 2.124 56.987 54.840 0.039 0.000 0.745 159 L CB -0.890 41.205 42.059 0.061 0.000 0.894 159 L HN 0.203 nan 8.230 nan 0.000 0.432 160 A N -0.755 122.089 122.820 0.040 0.000 1.933 160 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 160 A C 2.530 180.131 177.584 0.027 0.000 1.175 160 A CA 1.789 53.845 52.037 0.032 0.000 0.628 160 A CB -0.638 18.385 19.000 0.039 0.000 0.814 160 A HN 0.483 nan 8.150 nan 0.000 0.444 161 R N -0.421 120.095 120.500 0.027 0.000 2.115 161 R HA -0.010 4.330 4.340 -0.001 0.000 0.230 161 R C 1.848 178.154 176.300 0.010 0.000 1.111 161 R CA 1.264 57.373 56.100 0.014 0.000 0.976 161 R CB -0.313 29.994 30.300 0.013 0.000 0.870 161 R HN 0.596 nan 8.270 nan 0.000 0.445 162 I N 0.035 120.626 120.570 0.035 0.000 2.252 162 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 162 I C 2.104 178.301 176.117 0.132 0.000 1.102 162 I CA 0.952 62.304 61.300 0.087 0.000 1.385 162 I CB -0.145 37.907 38.000 0.086 0.000 1.064 162 I HN 0.022 nan 8.210 nan 0.000 0.414 163 V N 0.807 120.762 119.914 0.068 0.000 2.343 163 V HA -0.286 3.833 4.120 -0.001 0.000 0.247 163 V C 2.498 178.605 176.094 0.023 0.000 1.051 163 V CA 2.180 64.508 62.300 0.046 0.000 1.036 163 V CB -0.665 31.154 31.823 -0.006 0.000 0.654 163 V HN 0.422 nan 8.190 nan 0.000 0.451 164 E N 0.523 120.720 120.200 -0.004 0.000 2.051 164 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 164 E C 2.014 178.558 176.600 -0.093 0.000 0.991 164 E CA 1.648 58.026 56.400 -0.038 0.000 0.799 164 E CB -0.358 29.328 29.700 -0.024 0.000 0.748 164 E HN 0.574 nan 8.360 nan 0.000 0.449 165 I N -0.332 120.168 120.570 -0.116 0.000 2.118 165 I HA -0.329 3.841 4.170 -0.001 0.000 0.241 165 I C 1.707 177.606 176.117 -0.363 0.000 1.070 165 I CA 1.606 62.744 61.300 -0.270 0.000 1.327 165 I CB -0.305 37.474 38.000 -0.367 0.000 1.034 165 I HN 0.255 nan 8.210 nan 0.000 0.405 166 Y N 0.017 120.248 120.300 -0.116 0.000 2.517 166 Y HA -0.073 4.476 4.550 -0.001 0.000 0.281 166 Y C 2.761 178.576 175.900 -0.142 0.000 1.125 166 Y CA 0.782 58.807 58.100 -0.125 0.000 1.283 166 Y CB -0.214 38.199 38.460 -0.078 0.000 1.042 166 Y HN 0.202 nan 8.280 nan 0.000 0.547 167 S N -0.006 115.685 115.700 -0.016 0.000 2.425 167 S HA 0.016 4.485 4.470 -0.001 0.000 0.225 167 S C 1.068 175.567 174.600 -0.167 0.000 1.024 167 S CA 0.028 58.169 58.200 -0.098 0.000 0.951 167 S CB -0.141 62.983 63.200 -0.128 0.000 0.796 167 S HN 0.203 nan 8.310 nan 0.000 0.498 168 R N 2.934 123.324 120.500 -0.183 0.000 3.701 168 R HA 0.381 4.721 4.340 -0.001 0.000 0.210 168 R C -0.138 175.989 176.300 -0.290 0.000 1.598 168 R CA -0.005 55.965 56.100 -0.215 0.000 1.427 168 R CB -0.685 29.468 30.300 -0.246 0.000 1.339 168 R HN 0.686 nan 8.270 nan 0.000 0.720 169 R N -1.053 119.286 120.500 -0.269 0.000 2.825 169 R HA 0.172 4.511 4.340 -0.001 0.000 0.274 169 R C -1.226 175.016 176.300 -0.096 0.000 1.026 169 R CA -0.983 54.866 56.100 -0.418 0.000 0.867 169 R CB 0.362 30.009 30.300 -1.088 0.000 1.268 169 R HN 0.080 nan 8.270 nan 0.000 0.491 170 L N 2.558 123.860 121.223 0.132 0.000 2.628 170 L HA 0.055 4.395 4.340 -0.001 0.000 0.274 170 L C 0.109 177.072 176.870 0.156 0.000 1.209 170 L CA 0.552 55.506 54.840 0.190 0.000 0.930 170 L CB 0.017 42.230 42.059 0.257 0.000 1.183 170 L HN 0.552 nan 8.230 nan 0.000 0.492 171 Q N 2.624 122.533 119.800 0.181 0.000 2.605 171 Q HA 0.638 4.978 4.340 -0.001 0.000 0.296 171 Q C -1.228 174.875 176.000 0.171 0.000 1.056 171 Q CA -0.744 55.179 55.803 0.199 0.000 0.778 171 Q CB 3.135 32.023 28.738 0.250 0.000 1.497 171 Q HN 0.327 nan 8.270 nan 0.000 0.443 172 V N 1.537 121.505 119.914 0.091 0.000 2.569 172 V HA 0.116 4.236 4.120 -0.001 0.000 0.301 172 V C 1.039 177.117 176.094 -0.026 0.000 1.044 172 V CA -0.225 62.031 62.300 -0.073 0.000 0.874 172 V CB 1.817 33.590 31.823 -0.084 0.000 1.002 172 V HN 0.772 nan 8.190 nan 0.000 0.424 173 Q N 2.400 122.099 119.800 -0.168 0.000 2.133 173 Q HA -0.280 4.060 4.340 -0.001 0.000 0.208 173 Q C 1.537 177.536 176.000 -0.002 0.000 0.991 173 Q CA 2.677 58.442 55.803 -0.063 0.000 0.867 173 Q CB 0.309 28.960 28.738 -0.146 0.000 0.911 173 Q HN 0.890 nan 8.270 nan 0.000 0.417 174 E N -0.091 120.090 120.200 -0.032 0.000 2.085 174 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 174 E C 1.853 178.449 176.600 -0.008 0.000 0.994 174 E CA 1.309 57.700 56.400 -0.015 0.000 0.801 174 E CB -0.229 29.459 29.700 -0.020 0.000 0.743 174 E HN 0.258 nan 8.360 nan 0.000 0.453 175 R N 0.263 120.763 120.500 -0.001 0.000 2.066 175 R HA -0.111 4.229 4.340 -0.001 0.000 0.232 175 R C 2.246 178.537 176.300 -0.014 0.000 1.131 175 R CA 1.036 57.136 56.100 -0.000 0.000 0.955 175 R CB -0.352 29.963 30.300 0.024 0.000 0.851 175 R HN 0.229 nan 8.270 nan 0.000 0.432 176 L N 1.017 122.255 121.223 0.026 0.000 2.042 176 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 176 L C 1.915 178.760 176.870 -0.042 0.000 1.076 176 L CA 2.171 57.023 54.840 0.020 0.000 0.749 176 L CB -0.891 41.237 42.059 0.114 0.000 0.893 176 L HN 0.158 nan 8.230 nan 0.000 0.432 177 T N -0.559 113.985 114.554 -0.017 0.000 2.684 177 T HA -0.257 4.092 4.350 -0.001 0.000 0.267 177 T C 1.939 176.595 174.700 -0.074 0.000 1.036 177 T CA 1.956 64.038 62.100 -0.030 0.000 1.148 177 T CB -0.226 68.641 68.868 -0.001 0.000 0.863 177 T HN 0.331 nan 8.240 nan 0.000 0.436 178 K N 0.570 120.924 120.400 -0.078 0.000 2.097 178 K HA -0.064 4.256 4.320 -0.001 0.000 0.205 178 K C 2.540 179.035 176.600 -0.175 0.000 1.050 178 K CA 1.063 57.291 56.287 -0.100 0.000 0.938 178 K CB -0.006 32.453 32.500 -0.068 0.000 0.718 178 K HN 0.393 nan 8.250 nan 0.000 0.442 179 Q N 0.196 119.843 119.800 -0.255 0.000 2.079 179 Q HA -0.121 4.219 4.340 -0.001 0.000 0.200 179 Q C 2.095 177.729 176.000 -0.611 0.000 0.974 179 Q CA 1.482 56.984 55.803 -0.501 0.000 0.840 179 Q CB -0.051 28.255 28.738 -0.721 0.000 0.898 179 Q HN 0.360 nan 8.270 nan 0.000 0.430 180 I N 0.657 120.962 120.570 -0.442 0.000 2.286 180 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 180 I C 2.416 178.413 176.117 -0.201 0.000 1.115 180 I CA 0.828 61.958 61.300 -0.284 0.000 1.392 180 I CB -0.418 37.497 38.000 -0.141 0.000 1.065 180 I HN 0.165 nan 8.210 nan 0.000 0.418 181 A N 0.556 123.268 122.820 -0.180 0.000 1.877 181 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 181 A C 2.407 179.899 177.584 -0.154 0.000 1.186 181 A CA 1.788 53.731 52.037 -0.156 0.000 0.620 181 A CB -0.923 17.997 19.000 -0.133 0.000 0.822 181 A HN 0.239 nan 8.150 nan 0.000 0.443 182 V N -0.238 119.581 119.914 -0.157 0.000 2.548 182 V HA -0.166 3.953 4.120 -0.001 0.000 0.249 182 V C 2.997 179.022 176.094 -0.115 0.000 1.055 182 V CA 1.618 63.843 62.300 -0.125 0.000 1.065 182 V CB -1.122 30.633 31.823 -0.114 0.000 0.681 182 V HN 0.610 nan 8.190 nan 0.000 0.462 183 A N 0.147 122.881 122.820 -0.145 0.000 1.933 183 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 183 A C 2.160 179.699 177.584 -0.074 0.000 1.175 183 A CA 1.865 53.859 52.037 -0.071 0.000 0.628 183 A CB -0.486 18.494 19.000 -0.032 0.000 0.814 183 A HN 0.523 nan 8.150 nan 0.000 0.444 184 I N -0.617 119.883 120.570 -0.117 0.000 2.353 184 I HA -0.167 4.003 4.170 -0.001 0.000 0.248 184 I C 2.465 178.485 176.117 -0.162 0.000 1.119 184 I CA 1.501 62.705 61.300 -0.160 0.000 1.417 184 I CB -0.593 37.286 38.000 -0.201 0.000 1.078 184 I HN 0.246 nan 8.210 nan 0.000 0.421 185 T N 0.415 114.891 114.554 -0.130 0.000 2.708 185 T HA -0.174 4.175 4.350 -0.001 0.000 0.266 185 T C 1.720 176.373 174.700 -0.078 0.000 1.037 185 T CA 1.395 63.434 62.100 -0.102 0.000 1.146 185 T CB -0.292 68.527 68.868 -0.082 0.000 0.865 185 T HN 0.414 nan 8.240 nan 0.000 0.435 186 E N 1.357 121.518 120.200 -0.065 0.000 2.110 186 E HA -0.030 4.320 4.350 -0.001 0.000 0.193 186 E C 2.210 178.782 176.600 -0.047 0.000 0.988 186 E CA 0.982 57.356 56.400 -0.044 0.000 0.804 186 E CB -0.170 29.514 29.700 -0.028 0.000 0.745 186 E HN 0.470 nan 8.360 nan 0.000 0.458 187 A N 0.168 122.950 122.820 -0.063 0.000 2.259 187 A HA 0.105 4.425 4.320 -0.001 0.000 0.208 187 A C 1.520 179.054 177.584 -0.083 0.000 1.201 187 A CA 0.489 52.486 52.037 -0.066 0.000 0.824 187 A CB 0.064 19.024 19.000 -0.067 0.000 0.838 187 A HN 0.166 nan 8.150 nan 0.000 0.485 188 L N -3.371 117.799 121.223 -0.089 0.000 3.927 188 L HA 0.118 4.458 4.340 -0.001 0.000 0.374 188 L C -0.092 176.752 176.870 -0.044 0.000 1.168 188 L CA -0.335 54.455 54.840 -0.083 0.000 1.318 188 L CB 0.186 42.146 42.059 -0.165 0.000 1.640 188 L HN 0.188 nan 8.230 nan 0.000 0.634 189 Q N 1.446 121.222 119.800 -0.039 0.000 2.426 189 Q HA -0.158 4.181 4.340 -0.001 0.000 0.359 189 Q C -2.289 173.712 176.000 0.002 0.000 1.381 189 Q CA 0.445 56.238 55.803 -0.017 0.000 1.060 189 Q CB -1.203 27.531 28.738 -0.007 0.000 1.253 189 Q HN 0.297 nan 8.270 nan 0.000 0.363 190 P HA 0.236 nan 4.420 nan 0.000 0.282 190 P C -0.061 177.275 177.300 0.060 0.000 1.259 190 P CA 0.020 63.151 63.100 0.052 0.000 0.826 190 P CB 1.411 33.147 31.700 0.059 0.000 1.064 191 A N 1.319 124.192 122.820 0.088 0.000 2.121 191 A HA 0.331 4.651 4.320 -0.001 0.000 0.218 191 A C 1.087 178.738 177.584 0.112 0.000 1.154 191 A CA 1.512 53.596 52.037 0.079 0.000 0.679 191 A CB -1.043 18.000 19.000 0.071 0.000 0.795 191 A HN 0.804 nan 8.150 nan 0.000 0.458 192 G N -2.804 106.088 108.800 0.154 0.000 2.489 192 G HA2 0.507 4.467 3.960 -0.001 0.000 0.291 192 G HA3 0.507 4.467 3.960 -0.001 0.000 0.291 192 G C -1.562 173.346 174.900 0.013 0.000 1.487 192 G CA 0.222 45.444 45.100 0.202 0.000 0.795 192 G HN 1.218 nan 8.290 nan 0.000 0.513 193 V N -0.533 119.158 119.914 -0.372 0.000 3.000 193 V HA 0.954 5.073 4.120 -0.001 0.000 0.300 193 V C -0.308 175.051 176.094 -1.225 0.000 1.251 193 V CA 0.485 62.291 62.300 -0.824 0.000 0.972 193 V CB 1.984 33.598 31.823 -0.348 0.000 1.065 193 V HN 2.028 nan 8.190 nan 0.000 0.431 194 G N 3.633 111.494 108.800 -1.565 0.000 2.571 194 G HA2 0.720 4.680 3.960 -0.001 0.000 0.304 194 G HA3 0.720 4.680 3.960 -0.001 0.000 0.304 194 G C -1.779 172.860 174.900 -0.435 0.000 1.314 194 G CA -0.653 43.863 45.100 -0.974 0.000 0.975 194 G HN 1.146 nan 8.290 nan 0.000 0.485 195 V N 0.997 120.874 119.914 -0.062 0.000 2.733 195 V HA 0.647 4.767 4.120 -0.001 0.000 0.306 195 V C -0.645 175.565 176.094 0.193 0.000 1.084 195 V CA -0.678 61.674 62.300 0.086 0.000 0.905 195 V CB 1.886 33.702 31.823 -0.012 0.000 1.010 195 V HN 0.653 nan 8.190 nan 0.000 0.424 196 V N 5.578 125.641 119.914 0.247 0.000 2.709 196 V HA 0.606 4.726 4.120 -0.001 0.000 0.308 196 V C -0.685 175.479 176.094 0.117 0.000 1.062 196 V CA -0.422 62.001 62.300 0.204 0.000 0.901 196 V CB 2.210 34.181 31.823 0.248 0.000 1.003 196 V HN 0.722 nan 8.190 nan 0.000 0.425 197 I N 4.124 124.738 120.570 0.072 0.000 2.499 197 I HA 0.510 4.680 4.170 -0.001 0.000 0.288 197 I C -0.514 175.627 176.117 0.041 0.000 1.048 197 I CA -0.501 60.807 61.300 0.013 0.000 1.062 197 I CB 2.272 40.286 38.000 0.023 0.000 1.238 197 I HN 0.798 nan 8.210 nan 0.000 0.426 198 E N 6.061 126.272 120.200 0.018 0.000 2.210 198 E HA 0.871 5.220 4.350 -0.001 0.000 0.266 198 E C -1.313 175.300 176.600 0.022 0.000 0.883 198 E CA -0.937 55.489 56.400 0.044 0.000 0.761 198 E CB 2.688 32.431 29.700 0.073 0.000 1.156 198 E HN 0.613 nan 8.360 nan 0.000 0.412 199 A N 2.380 125.226 122.820 0.044 0.000 2.606 199 A HA 0.618 4.937 4.320 -0.001 0.000 0.293 199 A C -0.855 176.748 177.584 0.032 0.000 1.082 199 A CA -0.824 51.227 52.037 0.023 0.000 0.685 199 A CB 2.182 21.219 19.000 0.061 0.000 1.284 199 A HN 0.493 nan 8.150 nan 0.000 0.408 200 T N 2.096 116.650 114.554 0.001 0.000 2.767 200 T HA 0.460 4.810 4.350 -0.001 0.000 0.284 200 T C -0.725 173.968 174.700 -0.012 0.000 0.973 200 T CA -0.042 62.079 62.100 0.035 0.000 0.996 200 T CB 0.080 68.967 68.868 0.031 0.000 0.927 200 T HN 0.496 nan 8.240 nan 0.000 0.456 201 H N 4.148 123.251 119.070 0.056 0.000 2.556 201 H HA 0.213 4.768 4.556 -0.001 0.000 0.310 201 H C 0.749 176.099 175.328 0.035 0.000 1.057 201 H CA -0.461 55.625 56.048 0.063 0.000 1.264 201 H CB 1.437 31.184 29.762 -0.026 0.000 1.404 201 H HN 0.546 nan 8.280 nan 0.000 0.462 202 M N 2.451 122.125 119.600 0.123 0.000 2.446 202 M HA -0.133 4.347 4.480 -0.001 0.000 0.263 202 M C 2.124 178.448 176.300 0.038 0.000 1.066 202 M CA 0.969 56.311 55.300 0.070 0.000 1.087 202 M CB -0.074 32.561 32.600 0.059 0.000 1.406 202 M HN 0.679 nan 8.290 nan 0.000 0.459 203 C N -1.554 117.760 119.300 0.023 0.000 2.546 203 C HA 0.212 4.671 4.460 -0.001 0.000 0.275 203 C C 1.819 176.751 174.990 -0.098 0.000 1.393 203 C CA -0.153 58.795 59.018 -0.116 0.000 1.703 203 C CB -1.449 26.088 27.740 -0.339 0.000 1.710 203 C HN 0.681 nan 8.230 nan 0.000 0.581 204 M N -0.963 118.626 119.600 -0.018 0.000 2.198 204 M HA 0.166 4.645 4.480 -0.001 0.000 0.326 204 M C 1.425 177.729 176.300 0.007 0.000 0.924 204 M CA 0.409 55.701 55.300 -0.012 0.000 1.118 204 M CB 0.506 33.106 32.600 0.000 0.000 1.947 204 M HN 0.224 nan 8.290 nan 0.000 0.662 205 V N 1.184 121.110 119.914 0.020 0.000 2.231 205 V HA -0.219 3.900 4.120 -0.001 0.000 0.240 205 V C 2.145 178.247 176.094 0.014 0.000 1.039 205 V CA 1.962 64.276 62.300 0.022 0.000 0.998 205 V CB -0.548 31.293 31.823 0.030 0.000 0.639 205 V HN 0.443 nan 8.190 nan 0.000 0.451 206 M N -0.851 118.757 119.600 0.014 0.000 2.073 206 M HA -0.012 4.468 4.480 -0.001 0.000 0.259 206 M C 1.532 177.835 176.300 0.005 0.000 1.079 206 M CA 1.474 56.781 55.300 0.012 0.000 1.131 206 M CB -0.342 32.269 32.600 0.018 0.000 1.316 206 M HN 0.175 nan 8.290 nan 0.000 0.415 207 R N -0.422 120.073 120.500 -0.007 0.000 2.896 207 R HA 0.219 4.559 4.340 -0.001 0.000 0.258 207 R C 1.317 177.607 176.300 -0.017 0.000 1.240 207 R CA 0.421 56.511 56.100 -0.017 0.000 1.109 207 R CB -0.456 29.813 30.300 -0.051 0.000 1.081 207 R HN 0.528 nan 8.270 nan 0.000 0.562 208 G N -1.132 107.657 108.800 -0.018 0.000 2.746 208 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.236 208 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.236 208 G C 0.646 175.545 174.900 -0.002 0.000 1.172 208 G CA 1.218 46.311 45.100 -0.011 0.000 0.736 208 G HN 0.725 nan 8.290 nan 0.000 0.519 209 V N -3.465 116.450 119.914 0.000 0.000 6.957 209 V HA 0.341 4.460 4.120 -0.001 0.000 0.063 209 V C -0.909 175.189 176.094 0.006 0.000 0.896 209 V CA 1.802 64.105 62.300 0.005 0.000 0.694 209 V CB -0.165 31.661 31.823 0.005 0.000 0.632 209 V HN 1.395 nan 8.190 nan 0.000 0.762 210 Q N 1.372 121.176 119.800 0.007 0.000 4.091 210 Q HA 0.330 4.670 4.340 -0.001 0.000 0.152 210 Q C -1.395 174.611 176.000 0.010 0.000 0.856 210 Q CA -0.002 55.807 55.803 0.009 0.000 0.802 210 Q CB 0.739 29.482 28.738 0.009 0.000 1.506 210 Q HN 0.838 nan 8.270 nan 0.000 0.468 211 K N 2.613 123.020 120.400 0.011 0.000 3.163 211 K HA 0.306 4.625 4.320 -0.001 0.000 0.186 211 K C 0.908 177.521 176.600 0.022 0.000 1.111 211 K CA -0.153 56.143 56.287 0.014 0.000 0.918 211 K CB 0.604 33.111 32.500 0.010 0.000 1.059 211 K HN 0.330 nan 8.250 nan 0.000 0.558 212 M N 0.366 119.980 119.600 0.023 0.000 2.619 212 M HA -0.022 4.458 4.480 -0.001 0.000 0.251 212 M C 0.856 177.173 176.300 0.028 0.000 1.106 212 M CA 1.344 56.661 55.300 0.029 0.000 1.086 212 M CB -0.027 32.588 32.600 0.025 0.000 1.465 212 M HN 0.401 nan 8.290 nan 0.000 0.506 213 N N -0.263 118.451 118.700 0.023 0.000 2.142 213 N HA -0.089 4.651 4.740 -0.001 0.000 0.186 213 N C 0.570 176.095 175.510 0.024 0.000 1.023 213 N CA 0.439 53.501 53.050 0.020 0.000 0.852 213 N CB 0.034 38.530 38.487 0.015 0.000 0.998 213 N HN 0.250 nan 8.380 nan 0.000 0.424 214 S N 0.919 116.635 115.700 0.026 0.000 2.558 214 S HA 0.031 4.500 4.470 -0.001 0.000 0.293 214 S C -0.319 174.309 174.600 0.046 0.000 1.292 214 S CA 0.277 58.495 58.200 0.030 0.000 1.063 214 S CB 0.375 63.591 63.200 0.026 0.000 0.831 214 S HN 0.056 nan 8.310 nan 0.000 0.499 215 K N 2.652 123.078 120.400 0.043 0.000 2.378 215 K HA 0.472 4.791 4.320 -0.001 0.000 0.252 215 K C -0.918 175.717 176.600 0.059 0.000 0.931 215 K CA -0.399 55.922 56.287 0.056 0.000 0.794 215 K CB 2.110 34.635 32.500 0.041 0.000 1.181 215 K HN 0.541 nan 8.250 nan 0.000 0.425 216 T N 1.911 116.520 114.554 0.091 0.000 2.771 216 T HA 0.448 4.797 4.350 -0.001 0.000 0.281 216 T C -0.823 173.914 174.700 0.061 0.000 0.982 216 T CA -0.634 61.509 62.100 0.072 0.000 0.978 216 T CB 0.835 69.766 68.868 0.103 0.000 0.930 216 T HN 0.151 nan 8.240 nan 0.000 0.447 217 V N 4.594 124.532 119.914 0.040 0.000 2.409 217 V HA 0.665 4.784 4.120 -0.001 0.000 0.291 217 V C 0.342 176.459 176.094 0.038 0.000 1.020 217 V CA -0.828 61.498 62.300 0.044 0.000 0.848 217 V CB 1.532 33.379 31.823 0.040 0.000 0.990 217 V HN 1.097 nan 8.190 nan 0.000 0.430 218 T N 0.989 115.570 114.554 0.046 0.000 2.907 218 T HA 0.878 5.227 4.350 -0.001 0.000 0.292 218 T C -0.402 174.333 174.700 0.059 0.000 1.043 218 T CA -0.684 61.440 62.100 0.039 0.000 1.003 218 T CB 2.051 70.933 68.868 0.024 0.000 1.084 218 T HN 0.840 nan 8.240 nan 0.000 0.483 219 S N 0.243 115.977 115.700 0.058 0.000 2.579 219 S HA 0.790 5.260 4.470 -0.001 0.000 0.272 219 S C -1.150 173.483 174.600 0.056 0.000 1.141 219 S CA -0.877 57.373 58.200 0.082 0.000 0.843 219 S CB 1.878 65.149 63.200 0.118 0.000 1.122 219 S HN 0.872 nan 8.310 nan 0.000 0.468 220 T N 3.241 117.824 114.554 0.049 0.000 2.937 220 T HA 0.537 4.886 4.350 -0.001 0.000 0.297 220 T C -1.084 173.616 174.700 -0.001 0.000 0.991 220 T CA -0.590 61.517 62.100 0.011 0.000 0.990 220 T CB 1.117 69.968 68.868 -0.028 0.000 0.991 220 T HN 0.635 nan 8.240 nan 0.000 0.440 221 M N 4.731 124.345 119.600 0.022 0.000 2.134 221 M HA 0.503 4.983 4.480 -0.001 0.000 0.310 221 M C -1.046 175.270 176.300 0.026 0.000 0.966 221 M CA -0.462 54.862 55.300 0.040 0.000 0.922 221 M CB 1.158 33.844 32.600 0.143 0.000 1.537 221 M HN 0.427 nan 8.290 nan 0.000 0.424 222 L N 1.345 122.555 121.223 -0.021 0.000 2.342 222 L HA 0.933 5.273 4.340 -0.001 0.000 0.271 222 L C 1.104 178.005 176.870 0.051 0.000 1.008 222 L CA -0.520 54.318 54.840 -0.004 0.000 0.818 222 L CB 1.762 43.790 42.059 -0.052 0.000 1.296 222 L HN 0.934 nan 8.230 nan 0.000 0.427 223 G N 1.030 109.863 108.800 0.054 0.000 2.556 223 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.283 223 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.283 223 G C 0.843 175.807 174.900 0.106 0.000 1.177 223 G CA 0.612 45.756 45.100 0.074 0.000 0.978 223 G HN 0.969 nan 8.290 nan 0.000 0.554 224 V N -2.286 117.704 119.914 0.127 0.000 2.720 224 V HA 0.105 4.224 4.120 -0.001 0.000 0.256 224 V C 2.467 178.606 176.094 0.075 0.000 1.082 224 V CA 2.805 65.150 62.300 0.075 0.000 1.101 224 V CB -0.893 30.946 31.823 0.028 0.000 0.693 224 V HN 0.605 nan 8.190 nan 0.000 0.479 225 F N 0.370 120.299 119.950 -0.034 0.000 2.502 225 F HA 0.093 4.620 4.527 -0.001 0.000 0.298 225 F C 2.706 178.501 175.800 -0.008 0.000 1.111 225 F CA 1.639 59.616 58.000 -0.039 0.000 1.445 225 F CB -0.056 38.886 39.000 -0.097 0.000 1.081 225 F HN 0.074 nan 8.300 nan 0.000 0.558 226 R N 0.183 120.782 120.500 0.165 0.000 2.123 226 R HA -0.023 4.317 4.340 -0.001 0.000 0.209 226 R C 1.736 178.071 176.300 0.058 0.000 1.078 226 R CA 0.816 56.976 56.100 0.099 0.000 1.028 226 R CB 0.104 30.447 30.300 0.071 0.000 0.939 226 R HN 0.086 nan 8.270 nan 0.000 0.463 227 E N 0.571 120.798 120.200 0.045 0.000 2.250 227 E HA -0.054 4.296 4.350 -0.001 0.000 0.192 227 E C -0.293 176.312 176.600 0.007 0.000 0.986 227 E CA 0.484 56.898 56.400 0.023 0.000 0.849 227 E CB -0.001 29.711 29.700 0.019 0.000 0.797 227 E HN 0.209 nan 8.360 nan 0.000 0.482 228 D N 1.672 122.068 120.400 -0.007 0.000 2.412 228 D HA 0.080 4.720 4.640 -0.001 0.000 0.224 228 D C -1.578 174.699 176.300 -0.037 0.000 1.093 228 D CA -2.474 51.508 54.000 -0.031 0.000 0.850 228 D CB 1.484 42.250 40.800 -0.056 0.000 1.046 228 D HN -0.214 nan 8.370 nan 0.000 0.507 229 P HA -0.195 nan 4.420 nan 0.000 0.218 229 P C 0.956 178.238 177.300 -0.029 0.000 1.148 229 P CA 0.819 63.910 63.100 -0.013 0.000 0.822 229 P CB 0.466 32.162 31.700 -0.007 0.000 0.784 230 K N -0.388 119.985 120.400 -0.045 0.000 2.097 230 K HA -0.016 4.303 4.320 -0.001 0.000 0.205 230 K C 2.227 178.775 176.600 -0.086 0.000 1.050 230 K CA 1.284 57.539 56.287 -0.054 0.000 0.938 230 K CB -1.453 31.017 32.500 -0.051 0.000 0.718 230 K HN 0.161 nan 8.250 nan 0.000 0.442 231 T N 1.034 115.503 114.554 -0.141 0.000 2.777 231 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 231 T C 1.970 176.511 174.700 -0.265 0.000 1.040 231 T CA 1.040 62.978 62.100 -0.270 0.000 1.141 231 T CB -0.019 68.603 68.868 -0.411 0.000 0.868 231 T HN 0.249 nan 8.240 nan 0.000 0.444 232 R N 0.891 121.303 120.500 -0.147 0.000 2.081 232 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 232 R C 2.264 178.617 176.300 0.088 0.000 1.131 232 R CA 1.664 57.782 56.100 0.029 0.000 0.960 232 R CB -0.092 30.248 30.300 0.066 0.000 0.856 232 R HN 0.499 nan 8.270 nan 0.000 0.436 233 E N -0.051 120.161 120.200 0.019 0.000 2.051 233 E HA -0.240 4.110 4.350 -0.001 0.000 0.192 233 E C 1.912 178.513 176.600 0.003 0.000 0.991 233 E CA 1.519 57.924 56.400 0.008 0.000 0.799 233 E CB -0.061 29.633 29.700 -0.010 0.000 0.748 233 E HN 0.449 nan 8.360 nan 0.000 0.449 234 E N 0.379 120.576 120.200 -0.005 0.000 2.085 234 E HA -0.239 4.110 4.350 -0.001 0.000 0.194 234 E C 1.906 178.540 176.600 0.055 0.000 0.994 234 E CA 1.024 57.425 56.400 0.000 0.000 0.801 234 E CB -0.189 29.496 29.700 -0.025 0.000 0.743 234 E HN 0.220 nan 8.360 nan 0.000 0.453 235 F N 1.452 121.363 119.950 -0.065 0.000 2.102 235 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 235 F C 1.830 177.647 175.800 0.027 0.000 1.105 235 F CA 1.416 59.430 58.000 0.024 0.000 1.239 235 F CB -0.336 38.747 39.000 0.138 0.000 0.991 235 F HN 0.033 nan 8.300 nan 0.000 0.474 236 L N -0.725 120.396 121.223 -0.170 0.000 2.275 236 L HA -0.170 4.170 4.340 -0.001 0.000 0.215 236 L C 2.234 178.975 176.870 -0.216 0.000 1.119 236 L CA 1.402 56.070 54.840 -0.286 0.000 0.790 236 L CB -0.956 41.033 42.059 -0.117 0.000 0.919 236 L HN 0.161 nan 8.230 nan 0.000 0.443 237 T N -0.200 114.277 114.554 -0.128 0.000 2.809 237 T HA -0.063 4.287 4.350 -0.001 0.000 0.260 237 T C 1.778 176.411 174.700 -0.112 0.000 1.039 237 T CA 0.674 62.715 62.100 -0.099 0.000 1.141 237 T CB 0.004 68.839 68.868 -0.055 0.000 0.869 237 T HN 0.019 nan 8.240 nan 0.000 0.437 238 L N 1.646 122.811 121.223 -0.097 0.000 2.353 238 L HA 0.108 4.447 4.340 -0.001 0.000 0.220 238 L C 2.048 178.839 176.870 -0.131 0.000 1.133 238 L CA 1.301 56.097 54.840 -0.074 0.000 0.798 238 L CB -0.945 41.115 42.059 0.001 0.000 0.922 238 L HN 0.490 nan 8.230 nan 0.000 0.445 239 I N -4.926 115.487 120.570 -0.261 0.000 3.939 239 I HA 0.057 4.226 4.170 -0.001 0.000 0.313 239 I C 2.467 178.374 176.117 -0.350 0.000 1.274 239 I CA 0.022 61.106 61.300 -0.360 0.000 1.301 239 I CB -0.171 37.466 38.000 -0.604 0.000 1.105 239 I HN -0.013 nan 8.210 nan 0.000 0.427 240 R N 1.902 122.241 120.500 -0.269 0.000 2.154 240 R HA -0.183 4.157 4.340 -0.001 0.000 0.236 240 R C 1.655 177.865 176.300 -0.150 0.000 1.121 240 R CA 2.204 58.188 56.100 -0.194 0.000 0.915 240 R CB -0.445 29.774 30.300 -0.136 0.000 0.856 240 R HN 0.505 nan 8.270 nan 0.000 0.431 241 S N 0.000 115.632 115.700 -0.113 0.000 2.498 241 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 241 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 241 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 241 S HN 0.000 nan 8.310 nan 0.000 0.517