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 2iw0_1_A DATA FIRST_RESID 29 DATA SEQUENCE VPVGTPILQc TQPGLVALTY DDGPFTFTPQ LLDILKQNDV RATFFVNGNN DATA SEQUENCE WANIEAGSNP DTIRRMRADG HLVGSHTYAH PDLNTLSSAD RISQMRQLEE DATA SEQUENCE ATRRIDGFAP KYMRAPYLSc DAGcQGDLGG LGYHIIDTNL DTKDYENNKP DATA SEQUENCE ETTHLSAEKF NNELSADVGA NSYIVLSHDV HEQTVVSLTQ KLIDTLKSKG DATA SEQUENCE YRAVTVGEcL GDAPENWYKA HHHHHH 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.107 176.094 0.022 0.000 1.182 29 V CA 0.000 62.240 62.300 -0.099 0.000 1.235 29 V CB 0.000 31.547 31.823 -0.459 0.000 1.184 30 P HA 0.291 nan 4.420 nan 0.000 0.267 30 P C -0.886 176.545 177.300 0.218 0.000 1.200 30 P CA 0.022 63.184 63.100 0.103 0.000 0.772 30 P CB 0.572 32.311 31.700 0.066 0.000 0.855 31 V N 2.160 122.156 119.914 0.136 0.000 2.555 31 V HA 0.573 4.688 4.120 -0.008 0.000 0.302 31 V C 1.011 177.136 176.094 0.052 0.000 1.038 31 V CA 0.453 62.796 62.300 0.072 0.000 0.887 31 V CB 0.980 32.795 31.823 -0.013 0.000 0.991 31 V HN 0.917 nan 8.190 nan 0.000 0.434 32 G N 3.365 112.197 108.800 0.053 0.000 2.147 32 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.244 32 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.244 32 G C 0.237 175.163 174.900 0.043 0.000 1.005 32 G CA 0.530 45.658 45.100 0.048 0.000 0.713 32 G HN 1.089 nan 8.290 nan 0.000 0.515 33 T N 0.711 115.297 114.554 0.053 0.000 3.071 33 T HA 0.622 4.967 4.350 -0.008 0.000 0.311 33 T C -2.941 171.786 174.700 0.044 0.000 1.042 33 T CA -1.017 61.108 62.100 0.041 0.000 1.028 33 T CB 2.422 71.313 68.868 0.037 0.000 1.068 33 T HN 0.022 nan 8.240 nan 0.000 0.451 34 P HA 0.382 nan 4.420 nan 0.000 0.267 34 P C -0.794 176.523 177.300 0.028 0.000 1.205 34 P CA -0.121 62.994 63.100 0.024 0.000 0.765 34 P CB 0.409 32.115 31.700 0.010 0.000 0.828 35 I N 3.353 123.943 120.570 0.034 0.000 2.404 35 I HA 0.194 4.359 4.170 -0.008 0.000 0.293 35 I C 1.124 177.254 176.117 0.022 0.000 0.992 35 I CA -0.458 60.864 61.300 0.035 0.000 1.149 35 I CB 1.666 39.703 38.000 0.061 0.000 1.315 35 I HN 0.180 nan 8.210 nan 0.000 0.446 36 L N 5.185 126.415 121.223 0.013 0.000 2.642 36 L HA 0.250 4.585 4.340 -0.008 0.000 0.233 36 L C 0.388 177.257 176.870 -0.002 0.000 1.077 36 L CA 0.433 55.277 54.840 0.006 0.000 0.879 36 L CB 0.168 42.229 42.059 0.003 0.000 1.151 36 L HN 0.683 nan 8.230 nan 0.000 0.495 37 Q N -2.759 117.034 119.800 -0.012 0.000 2.693 37 Q HA 0.461 4.796 4.340 -0.008 0.000 0.306 37 Q C -1.102 174.885 176.000 -0.021 0.000 0.969 37 Q CA -0.938 54.843 55.803 -0.038 0.000 0.757 37 Q CB 1.472 30.160 28.738 -0.083 0.000 1.494 37 Q HN -0.124 nan 8.270 nan 0.000 0.459 38 c N 0.770 119.353 118.600 -0.029 0.000 2.396 38 c HA 0.413 4.978 4.570 -0.008 0.000 0.359 38 c C 1.839 175.924 174.090 -0.008 0.000 1.307 38 c CA 0.348 56.673 56.329 -0.007 0.000 2.392 38 c CB 0.748 43.262 42.510 0.008 0.000 2.245 38 c HN 0.994 nan 8.230 nan 0.000 0.615 39 T N -1.876 112.680 114.554 0.003 0.000 3.107 39 T HA 0.143 4.488 4.350 -0.008 0.000 0.249 39 T C 0.206 174.906 174.700 0.001 0.000 1.096 39 T CA 0.472 62.573 62.100 0.003 0.000 1.012 39 T CB -0.137 68.737 68.868 0.011 0.000 0.977 39 T HN 0.775 nan 8.240 nan 0.000 0.527 40 Q N 1.324 121.126 119.800 0.003 0.000 2.421 40 Q HA 0.496 4.832 4.340 -0.008 0.000 0.280 40 Q C -2.927 173.073 176.000 -0.000 0.000 1.085 40 Q CA -2.557 53.247 55.803 0.001 0.000 0.807 40 Q CB 2.868 31.612 28.738 0.010 0.000 1.405 40 Q HN 0.118 nan 8.270 nan 0.000 0.419 41 P HA 0.153 nan 4.420 nan 0.000 0.279 41 P C 0.208 177.503 177.300 -0.007 0.000 1.276 41 P CA 0.190 63.282 63.100 -0.013 0.000 0.801 41 P CB 0.589 32.268 31.700 -0.036 0.000 1.127 42 G N -1.078 107.710 108.800 -0.021 0.000 2.143 42 G HA2 -0.185 3.771 3.960 -0.008 0.000 0.248 42 G HA3 -0.185 3.771 3.960 -0.008 0.000 0.248 42 G C -0.292 174.691 174.900 0.138 0.000 0.991 42 G CA 0.012 45.033 45.100 -0.131 0.000 0.689 42 G HN 0.445 nan 8.290 nan 0.000 0.522 43 L N -0.317 121.077 121.223 0.285 0.000 2.362 43 L HA 0.773 5.108 4.340 -0.008 0.000 0.271 43 L C -0.123 176.932 176.870 0.307 0.000 1.002 43 L CA -1.313 53.683 54.840 0.259 0.000 0.818 43 L CB 2.333 44.468 42.059 0.126 0.000 1.298 43 L HN -0.081 nan 8.230 nan 0.000 0.420 44 V N 1.659 121.710 119.914 0.228 0.000 2.531 44 V HA 0.620 4.735 4.120 -0.008 0.000 0.301 44 V C -0.117 176.027 176.094 0.082 0.000 1.034 44 V CA -0.552 61.841 62.300 0.155 0.000 0.865 44 V CB 1.856 33.747 31.823 0.114 0.000 0.995 44 V HN 0.841 nan 8.190 nan 0.000 0.424 45 A N 6.205 129.052 122.820 0.046 0.000 2.277 45 A HA 0.748 5.063 4.320 -0.008 0.000 0.318 45 A C -0.541 176.995 177.584 -0.080 0.000 1.339 45 A CA -0.432 51.591 52.037 -0.023 0.000 0.875 45 A CB 0.192 19.169 19.000 -0.040 0.000 1.158 45 A HN 0.826 nan 8.150 nan 0.000 0.514 46 L N 3.136 124.282 121.223 -0.128 0.000 2.361 46 L HA 0.395 4.731 4.340 -0.008 0.000 0.278 46 L C 0.875 177.484 176.870 -0.435 0.000 1.113 46 L CA -0.027 54.645 54.840 -0.281 0.000 0.849 46 L CB 0.923 42.844 42.059 -0.231 0.000 1.155 46 L HN 0.823 nan 8.230 nan 0.000 0.452 47 T N -0.322 113.881 114.554 -0.584 0.000 2.907 47 T HA 0.631 4.976 4.350 -0.008 0.000 0.292 47 T C -0.946 173.259 174.700 -0.825 0.000 1.043 47 T CA -0.697 61.081 62.100 -0.537 0.000 1.003 47 T CB 1.611 70.409 68.868 -0.117 0.000 1.084 47 T HN 0.252 nan 8.240 nan 0.000 0.483 48 Y N 0.474 120.584 120.300 -0.317 0.000 2.354 48 Y HA 0.535 5.082 4.550 -0.005 0.000 0.330 48 Y C -0.587 175.257 175.900 -0.094 0.000 1.011 48 Y CA -0.946 57.011 58.100 -0.238 0.000 1.099 48 Y CB 1.934 40.213 38.460 -0.301 0.000 1.179 48 Y HN 0.687 nan 8.280 nan 0.000 0.442 49 D N 1.876 122.255 120.400 -0.035 0.000 2.272 49 D HA 0.396 5.031 4.640 -0.008 0.000 0.247 49 D C -0.123 176.240 176.300 0.106 0.000 0.990 49 D CA -0.104 53.851 54.000 -0.076 0.000 0.931 49 D CB 1.281 41.855 40.800 -0.377 0.000 1.195 49 D HN 0.616 nan 8.370 nan 0.000 0.477 50 D N -1.179 119.341 120.400 0.200 0.000 2.839 50 D HA -0.083 4.552 4.640 -0.008 0.000 0.194 50 D C 0.786 177.185 176.300 0.166 0.000 0.988 50 D CA 1.345 55.521 54.000 0.293 0.000 1.009 50 D CB -1.248 39.692 40.800 0.234 0.000 1.067 50 D HN 0.488 nan 8.370 nan 0.000 0.444 51 G N 0.517 109.410 108.800 0.155 0.000 2.510 51 G HA2 0.558 4.513 3.960 -0.008 0.000 0.280 51 G HA3 0.558 4.513 3.960 -0.008 0.000 0.280 51 G C -2.510 172.472 174.900 0.137 0.000 1.386 51 G CA -0.630 44.552 45.100 0.137 0.000 1.047 51 G HN 0.056 nan 8.290 nan 0.000 0.527 52 P HA 0.426 nan 4.420 nan 0.000 0.277 52 P C -1.292 176.117 177.300 0.182 0.000 1.240 52 P CA -0.106 63.035 63.100 0.067 0.000 0.798 52 P CB 1.781 33.471 31.700 -0.018 0.000 0.979 53 F N -0.265 119.623 119.950 -0.104 0.000 3.049 53 F HA 0.278 4.789 4.527 -0.027 0.000 0.329 53 F C 1.521 177.152 175.800 -0.282 0.000 1.208 53 F CA -0.505 57.404 58.000 -0.152 0.000 0.956 53 F CB 0.190 39.102 39.000 -0.147 0.000 1.469 53 F HN 0.175 nan 8.300 nan 0.000 0.516 54 T N 1.149 114.964 114.554 -1.232 0.000 2.737 54 T HA -0.171 4.174 4.350 -0.008 0.000 0.269 54 T C 1.302 175.445 174.700 -0.928 0.000 1.040 54 T CA 2.106 63.442 62.100 -1.272 0.000 1.142 54 T CB -0.426 67.256 68.868 -1.977 0.000 0.861 54 T HN 0.335 nan 8.240 nan 0.000 0.456 55 F N 0.953 120.774 119.950 -0.216 0.000 2.765 55 F HA 0.241 4.784 4.527 0.026 0.000 0.302 55 F C 2.375 178.103 175.800 -0.119 0.000 1.111 55 F CA -0.184 57.736 58.000 -0.133 0.000 1.359 55 F CB -1.108 37.835 39.000 -0.094 0.000 1.097 55 F HN 0.023 nan 8.300 nan 0.000 0.577 56 T N 0.912 115.433 114.554 -0.055 0.000 2.821 56 T HA -0.083 4.262 4.350 -0.008 0.000 0.267 56 T C -0.462 174.154 174.700 -0.140 0.000 1.046 56 T CA 1.203 63.242 62.100 -0.103 0.000 1.139 56 T CB -1.039 67.743 68.868 -0.143 0.000 0.871 56 T HN 0.105 nan 8.240 nan 0.000 0.454 57 P HA -0.129 nan 4.420 nan 0.000 0.215 57 P C 1.672 178.932 177.300 -0.066 0.000 1.157 57 P CA 1.167 64.206 63.100 -0.102 0.000 0.874 57 P CB -0.032 31.608 31.700 -0.099 0.000 0.790 58 Q N -0.761 119.015 119.800 -0.040 0.000 2.084 58 Q HA -0.185 4.150 4.340 -0.008 0.000 0.202 58 Q C 2.023 178.007 176.000 -0.026 0.000 0.978 58 Q CA 1.169 56.964 55.803 -0.014 0.000 0.844 58 Q CB -0.742 28.010 28.738 0.024 0.000 0.898 58 Q HN 0.050 nan 8.270 nan 0.000 0.426 59 L N 0.645 121.841 121.223 -0.045 0.000 2.012 59 L HA -0.195 4.140 4.340 -0.008 0.000 0.210 59 L C 2.001 178.830 176.870 -0.068 0.000 1.073 59 L CA 1.693 56.482 54.840 -0.085 0.000 0.748 59 L CB -0.561 41.403 42.059 -0.158 0.000 0.891 59 L HN 0.339 nan 8.230 nan 0.000 0.431 60 L N -0.637 120.537 121.223 -0.081 0.000 2.042 60 L HA -0.253 4.083 4.340 -0.008 0.000 0.210 60 L C 2.323 179.211 176.870 0.030 0.000 1.076 60 L CA 1.727 56.550 54.840 -0.028 0.000 0.749 60 L CB -0.822 41.199 42.059 -0.065 0.000 0.893 60 L HN 0.376 nan 8.230 nan 0.000 0.432 61 D N 0.399 120.800 120.400 0.002 0.000 2.097 61 D HA -0.179 4.457 4.640 -0.008 0.000 0.195 61 D C 2.187 178.500 176.300 0.021 0.000 0.989 61 D CA 1.216 55.223 54.000 0.013 0.000 0.827 61 D CB 0.027 40.827 40.800 -0.000 0.000 0.966 61 D HN 0.224 nan 8.370 nan 0.000 0.456 62 I N 0.032 120.609 120.570 0.011 0.000 2.208 62 I HA -0.255 3.910 4.170 -0.008 0.000 0.245 62 I C 2.295 178.434 176.117 0.036 0.000 1.097 62 I CA 0.739 62.048 61.300 0.015 0.000 1.363 62 I CB -0.198 37.802 38.000 -0.001 0.000 1.051 62 I HN 0.140 nan 8.210 nan 0.000 0.413 63 L N 0.375 121.631 121.223 0.055 0.000 2.083 63 L HA -0.227 4.108 4.340 -0.008 0.000 0.209 63 L C 2.601 179.543 176.870 0.120 0.000 1.083 63 L CA 1.353 56.259 54.840 0.110 0.000 0.752 63 L CB -0.583 41.583 42.059 0.179 0.000 0.899 63 L HN 0.204 nan 8.230 nan 0.000 0.433 64 K N -0.257 120.209 120.400 0.111 0.000 2.032 64 K HA -0.215 4.100 4.320 -0.008 0.000 0.209 64 K C 2.253 178.883 176.600 0.049 0.000 1.048 64 K CA 1.316 57.649 56.287 0.077 0.000 0.927 64 K CB 0.062 32.599 32.500 0.061 0.000 0.712 64 K HN 0.199 nan 8.250 nan 0.000 0.441 65 Q N 0.455 120.279 119.800 0.041 0.000 2.234 65 Q HA -0.122 4.213 4.340 -0.008 0.000 0.206 65 Q C 1.356 177.376 176.000 0.032 0.000 0.980 65 Q CA 1.118 56.938 55.803 0.029 0.000 0.869 65 Q CB -0.295 28.456 28.738 0.023 0.000 0.912 65 Q HN 0.435 nan 8.270 nan 0.000 0.436 66 N N 0.776 119.501 118.700 0.042 0.000 2.353 66 N HA -0.070 4.665 4.740 -0.008 0.000 0.185 66 N C -0.362 175.177 175.510 0.047 0.000 1.098 66 N CA 0.335 53.411 53.050 0.043 0.000 0.872 66 N CB 0.341 38.856 38.487 0.046 0.000 0.970 66 N HN 0.122 nan 8.380 nan 0.000 0.467 67 D N 0.355 120.784 120.400 0.049 0.000 2.772 67 D HA -0.155 4.480 4.640 -0.008 0.000 0.233 67 D C -1.207 175.127 176.300 0.057 0.000 1.143 67 D CA 0.343 54.370 54.000 0.044 0.000 0.700 67 D CB -1.200 39.620 40.800 0.033 0.000 1.076 67 D HN -0.105 nan 8.370 nan 0.000 0.430 68 V N 1.012 120.977 119.914 0.085 0.000 2.459 68 V HA 0.570 4.686 4.120 -0.008 0.000 0.295 68 V C 0.803 176.995 176.094 0.164 0.000 1.029 68 V CA -0.658 61.705 62.300 0.105 0.000 0.874 68 V CB 1.896 33.778 31.823 0.099 0.000 0.985 68 V HN 0.088 nan 8.190 nan 0.000 0.438 69 R N 2.269 122.848 120.500 0.132 0.000 2.536 69 R HA 0.861 5.196 4.340 -0.008 0.000 0.279 69 R C -0.050 176.399 176.300 0.248 0.000 1.001 69 R CA 0.211 56.430 56.100 0.198 0.000 1.027 69 R CB 1.721 32.058 30.300 0.062 0.000 1.096 69 R HN 0.927 nan 8.270 nan 0.000 0.502 70 A N 0.362 123.438 122.820 0.427 0.000 2.548 70 A HA 0.802 5.118 4.320 -0.008 0.000 0.282 70 A C -1.119 176.408 177.584 -0.096 0.000 1.288 70 A CA -0.585 51.482 52.037 0.049 0.000 0.748 70 A CB 1.627 20.599 19.000 -0.046 0.000 1.339 70 A HN 0.540 nan 8.150 nan 0.000 0.475 71 T N 0.417 114.735 114.554 -0.394 0.000 2.916 71 T HA 0.625 4.970 4.350 -0.008 0.000 0.298 71 T C -1.640 172.640 174.700 -0.700 0.000 1.031 71 T CA 0.089 61.902 62.100 -0.478 0.000 0.993 71 T CB 0.631 69.188 68.868 -0.518 0.000 1.045 71 T HN 0.341 nan 8.240 nan 0.000 0.454 72 F N 2.136 121.882 119.950 -0.340 0.000 2.477 72 F HA 0.582 5.108 4.527 -0.001 0.000 0.335 72 F C -0.579 174.990 175.800 -0.385 0.000 1.130 72 F CA -1.110 56.763 58.000 -0.211 0.000 0.948 72 F CB 1.138 40.092 39.000 -0.077 0.000 1.154 72 F HN 0.469 nan 8.300 nan 0.000 0.439 73 F N 3.881 123.899 119.950 0.115 0.000 2.335 73 F HA 0.482 5.003 4.527 -0.010 0.000 0.365 73 F C 0.162 176.038 175.800 0.127 0.000 1.122 73 F CA -1.078 56.964 58.000 0.069 0.000 1.151 73 F CB 0.803 39.719 39.000 -0.140 0.000 1.282 73 F HN 0.200 nan 8.300 nan 0.000 0.513 74 V N 0.787 120.911 119.914 0.350 0.000 2.612 74 V HA 0.600 4.715 4.120 -0.008 0.000 0.301 74 V C -0.325 175.940 176.094 0.286 0.000 1.046 74 V CA -0.912 61.558 62.300 0.284 0.000 0.946 74 V CB 1.600 33.550 31.823 0.213 0.000 1.003 74 V HN 0.651 nan 8.190 nan 0.000 0.459 75 N N 2.083 120.914 118.700 0.218 0.000 2.476 75 N HA 0.672 5.407 4.740 -0.008 0.000 0.276 75 N C 1.074 176.538 175.510 -0.076 0.000 1.204 75 N CA -0.049 53.061 53.050 0.099 0.000 0.974 75 N CB 1.687 40.240 38.487 0.110 0.000 1.204 75 N HN 0.905 nan 8.380 nan 0.000 0.543 76 G N -0.468 108.114 108.800 -0.363 0.000 2.490 76 G HA2 -0.058 3.897 3.960 -0.008 0.000 0.211 76 G HA3 -0.058 3.897 3.960 -0.008 0.000 0.211 76 G C 0.068 174.520 174.900 -0.747 0.000 1.159 76 G CA 0.251 44.904 45.100 -0.744 0.000 0.819 76 G HN 0.639 nan 8.290 nan 0.000 0.539 77 N N -0.663 117.613 118.700 -0.707 0.000 2.664 77 N HA 0.173 4.908 4.740 -0.008 0.000 0.268 77 N C -0.668 174.734 175.510 -0.180 0.000 1.222 77 N CA -0.393 52.468 53.050 -0.317 0.000 0.805 77 N CB 1.040 39.406 38.487 -0.202 0.000 1.399 77 N HN 0.111 nan 8.380 nan 0.000 0.547 78 N N 2.526 121.153 118.700 -0.122 0.000 3.158 78 N HA 0.239 4.974 4.740 -0.008 0.000 0.190 78 N C 0.460 175.806 175.510 -0.273 0.000 1.508 78 N CA 0.290 53.247 53.050 -0.155 0.000 1.199 78 N CB -0.281 38.189 38.487 -0.027 0.000 1.004 78 N HN 0.392 nan 8.380 nan 0.000 0.660 79 W N 1.539 122.632 121.300 -0.346 0.000 2.436 79 W HA 0.548 5.190 4.660 -0.030 0.000 0.284 79 W C 0.792 177.073 176.519 -0.396 0.000 1.225 79 W CA 0.977 57.949 57.345 -0.621 0.000 1.271 79 W CB -0.128 28.550 29.460 -1.304 0.000 1.114 79 W HN 0.302 nan 8.180 nan 0.000 0.559 80 A N -0.559 122.287 122.820 0.044 0.000 2.583 80 A HA 0.434 4.749 4.320 -0.008 0.000 0.289 80 A C -1.140 176.473 177.584 0.049 0.000 1.151 80 A CA -0.770 51.348 52.037 0.136 0.000 0.695 80 A CB 0.634 19.832 19.000 0.330 0.000 1.290 80 A HN -0.103 nan 8.150 nan 0.000 0.419 81 N N 0.582 119.307 118.700 0.041 0.000 2.444 81 N HA 0.147 4.882 4.740 -0.008 0.000 0.271 81 N C 0.708 176.226 175.510 0.013 0.000 1.069 81 N CA -0.248 52.803 53.050 0.001 0.000 0.965 81 N CB 1.205 39.706 38.487 0.024 0.000 1.092 81 N HN 0.656 nan 8.380 nan 0.000 0.476 82 I N 2.760 123.319 120.570 -0.017 0.000 2.700 82 I HA -0.146 4.019 4.170 -0.008 0.000 0.261 82 I C 0.784 176.911 176.117 0.017 0.000 1.219 82 I CA 1.243 62.547 61.300 0.005 0.000 1.463 82 I CB 0.284 38.280 38.000 -0.007 0.000 1.092 82 I HN 0.605 nan 8.210 nan 0.000 0.452 83 E N 0.684 120.898 120.200 0.025 0.000 2.476 83 E HA 0.244 4.589 4.350 -0.008 0.000 0.196 83 E C 0.286 176.899 176.600 0.022 0.000 1.029 83 E CA -0.257 56.159 56.400 0.027 0.000 0.896 83 E CB 0.495 30.219 29.700 0.040 0.000 1.012 83 E HN 0.415 nan 8.360 nan 0.000 0.475 84 A N 0.703 123.536 122.820 0.023 0.000 2.295 84 A HA 0.667 4.982 4.320 -0.008 0.000 0.318 84 A C 0.931 178.520 177.584 0.008 0.000 1.134 84 A CA 0.230 52.278 52.037 0.019 0.000 0.827 84 A CB 0.454 19.471 19.000 0.028 0.000 1.136 84 A HN 0.210 nan 8.150 nan 0.000 0.493 85 G N 0.885 109.684 108.800 -0.001 0.000 2.596 85 G HA2 -0.243 3.712 3.960 -0.008 0.000 0.295 85 G HA3 -0.243 3.712 3.960 -0.008 0.000 0.295 85 G C 1.186 176.074 174.900 -0.019 0.000 1.240 85 G CA 1.421 46.512 45.100 -0.014 0.000 0.985 85 G HN 2.195 nan 8.290 nan 0.000 0.555 86 S N 0.322 116.002 115.700 -0.034 0.000 2.603 86 S HA 0.073 4.538 4.470 -0.008 0.000 0.220 86 S C 1.561 176.140 174.600 -0.035 0.000 0.967 86 S CA 1.155 59.332 58.200 -0.038 0.000 0.920 86 S CB -0.216 62.950 63.200 -0.056 0.000 0.773 86 S HN 0.699 nan 8.310 nan 0.000 0.529 87 N N 2.990 121.676 118.700 -0.024 0.000 2.104 87 N HA -0.051 4.684 4.740 -0.008 0.000 0.190 87 N C -1.214 174.290 175.510 -0.010 0.000 1.024 87 N CA 1.450 54.490 53.050 -0.017 0.000 0.853 87 N CB -0.859 37.633 38.487 0.007 0.000 1.008 87 N HN 0.398 nan 8.380 nan 0.000 0.424 88 P HA -0.131 nan 4.420 nan 0.000 0.216 88 P C 0.487 177.791 177.300 0.006 0.000 1.153 88 P CA 1.275 64.380 63.100 0.009 0.000 0.858 88 P CB 0.065 31.770 31.700 0.007 0.000 0.789 89 D N -1.594 118.801 120.400 -0.009 0.000 2.144 89 D HA -0.098 4.537 4.640 -0.008 0.000 0.199 89 D C 1.873 178.156 176.300 -0.028 0.000 0.984 89 D CA 1.332 55.323 54.000 -0.015 0.000 0.834 89 D CB -0.952 39.835 40.800 -0.022 0.000 0.955 89 D HN 0.135 nan 8.370 nan 0.000 0.465 90 T N 1.212 115.738 114.554 -0.047 0.000 2.777 90 T HA -0.075 4.270 4.350 -0.008 0.000 0.266 90 T C 1.941 176.588 174.700 -0.089 0.000 1.040 90 T CA 0.366 62.414 62.100 -0.086 0.000 1.141 90 T CB 0.039 68.840 68.868 -0.111 0.000 0.868 90 T HN 0.080 nan 8.240 nan 0.000 0.444 91 I N 1.390 121.937 120.570 -0.038 0.000 2.226 91 I HA -0.099 4.067 4.170 -0.008 0.000 0.245 91 I C 2.486 178.630 176.117 0.046 0.000 1.100 91 I CA 1.391 62.703 61.300 0.020 0.000 1.374 91 I CB -0.971 37.091 38.000 0.103 0.000 1.057 91 I HN 0.239 nan 8.210 nan 0.000 0.413 92 R N -0.060 120.463 120.500 0.038 0.000 2.092 92 R HA -0.123 4.212 4.340 -0.008 0.000 0.231 92 R C 2.409 178.709 176.300 -0.000 0.000 1.119 92 R CA 0.818 56.936 56.100 0.029 0.000 0.970 92 R CB -0.241 30.075 30.300 0.025 0.000 0.864 92 R HN 0.309 nan 8.270 nan 0.000 0.440 93 R N 0.719 121.212 120.500 -0.012 0.000 2.075 93 R HA -0.059 4.276 4.340 -0.008 0.000 0.232 93 R C 2.213 178.529 176.300 0.028 0.000 1.126 93 R CA 1.218 57.314 56.100 -0.006 0.000 0.963 93 R CB -0.092 30.195 30.300 -0.021 0.000 0.858 93 R HN 0.173 nan 8.270 nan 0.000 0.435 94 M N 0.005 119.608 119.600 0.005 0.000 2.088 94 M HA -0.264 4.211 4.480 -0.008 0.000 0.256 94 M C 2.337 178.714 176.300 0.129 0.000 1.071 94 M CA 1.955 57.317 55.300 0.102 0.000 1.097 94 M CB -0.328 32.245 32.600 -0.047 0.000 1.315 94 M HN 0.102 nan 8.290 nan 0.000 0.406 95 R N -0.146 120.362 120.500 0.012 0.000 2.075 95 R HA -0.038 4.297 4.340 -0.008 0.000 0.232 95 R C 2.334 178.619 176.300 -0.025 0.000 1.126 95 R CA 1.444 57.518 56.100 -0.043 0.000 0.963 95 R CB -0.661 29.507 30.300 -0.219 0.000 0.858 95 R HN 0.417 nan 8.270 nan 0.000 0.435 96 A N 1.576 124.382 122.820 -0.023 0.000 1.933 96 A HA -0.175 4.140 4.320 -0.008 0.000 0.218 96 A C 1.350 178.913 177.584 -0.035 0.000 1.175 96 A CA 1.736 53.757 52.037 -0.026 0.000 0.628 96 A CB -0.272 18.718 19.000 -0.016 0.000 0.814 96 A HN 0.134 nan 8.150 nan 0.000 0.444 97 D N -1.546 118.831 120.400 -0.039 0.000 2.349 97 D HA 0.283 4.918 4.640 -0.008 0.000 0.224 97 D C 1.291 177.434 176.300 -0.262 0.000 1.029 97 D CA 1.129 55.055 54.000 -0.123 0.000 0.879 97 D CB 0.056 40.806 40.800 -0.083 0.000 0.906 97 D HN 0.607 nan 8.370 nan 0.000 0.528 98 G N 0.614 109.331 108.800 -0.137 0.000 2.132 98 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.234 98 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.234 98 G C 0.103 175.017 174.900 0.024 0.000 0.989 98 G CA -0.358 44.718 45.100 -0.040 0.000 0.676 98 G HN 0.374 nan 8.290 nan 0.000 0.522 99 H N -0.809 118.375 119.070 0.191 0.000 2.511 99 H HA 0.472 5.024 4.556 -0.007 0.000 0.346 99 H C 0.411 175.835 175.328 0.159 0.000 1.128 99 H CA -0.448 55.708 56.048 0.180 0.000 1.342 99 H CB 1.758 31.704 29.762 0.307 0.000 1.470 99 H HN 0.245 nan 8.280 nan 0.000 0.546 100 L N 3.015 124.258 121.223 0.034 0.000 2.319 100 L HA 0.144 4.479 4.340 -0.008 0.000 0.280 100 L C -0.653 176.187 176.870 -0.049 0.000 1.099 100 L CA -0.269 54.428 54.840 -0.238 0.000 0.828 100 L CB 0.523 41.999 42.059 -0.972 0.000 1.150 100 L HN 0.272 nan 8.230 nan 0.000 0.442 101 V N 6.074 126.094 119.914 0.177 0.000 2.350 101 V HA 0.696 4.811 4.120 -0.008 0.000 0.276 101 V C 0.789 177.042 176.094 0.264 0.000 1.028 101 V CA -0.099 62.343 62.300 0.238 0.000 0.860 101 V CB 0.554 32.575 31.823 0.329 0.000 0.990 101 V HN 0.968 nan 8.190 nan 0.000 0.453 102 G N 2.660 111.460 108.800 -0.000 0.000 2.489 102 G HA2 0.524 4.479 3.960 -0.008 0.000 0.327 102 G HA3 0.524 4.479 3.960 -0.008 0.000 0.327 102 G C -0.439 174.725 174.900 0.440 0.000 1.189 102 G CA -0.502 44.720 45.100 0.203 0.000 0.962 102 G HN 0.629 nan 8.290 nan 0.000 0.486 103 S N -1.427 114.604 115.700 0.553 0.000 2.565 103 S HA 0.245 4.710 4.470 -0.008 0.000 0.274 103 S C 0.193 175.068 174.600 0.458 0.000 1.309 103 S CA -0.386 58.072 58.200 0.430 0.000 1.043 103 S CB 0.751 64.134 63.200 0.305 0.000 0.939 103 S HN 0.678 nan 8.310 nan 0.000 0.504 104 H N 2.771 121.972 119.070 0.218 0.000 2.567 104 H HA 0.269 4.819 4.556 -0.011 0.000 0.267 104 H C 0.262 175.587 175.328 -0.004 0.000 1.148 104 H CA 1.028 57.139 56.048 0.105 0.000 1.031 104 H CB -0.586 29.282 29.762 0.176 0.000 1.691 104 H HN 1.037 nan 8.280 nan 0.000 0.588 105 T N -3.960 110.609 114.554 0.025 0.000 0.541 105 T HA -0.276 4.069 4.350 -0.008 0.000 0.774 105 T C 0.428 175.171 174.700 0.070 0.000 0.992 105 T CA 0.404 62.497 62.100 -0.011 0.000 4.077 105 T CB -1.398 67.397 68.868 -0.121 0.000 2.303 105 T HN 0.221 nan 8.240 nan 0.000 0.398 106 Y N 1.760 122.060 120.300 0.001 0.000 2.153 106 Y HA 0.405 4.952 4.550 -0.004 0.000 0.289 106 Y C 2.677 178.596 175.900 0.032 0.000 1.127 106 Y CA 2.397 60.514 58.100 0.027 0.000 1.131 106 Y CB -0.609 37.861 38.460 0.016 0.000 0.995 106 Y HN 1.062 nan 8.280 nan 0.000 0.505 107 A N -1.998 120.916 122.820 0.157 0.000 2.430 107 A HA 0.163 4.479 4.320 -0.008 0.000 0.243 107 A C 0.281 177.918 177.584 0.088 0.000 1.254 107 A CA 0.379 52.472 52.037 0.093 0.000 0.914 107 A CB -0.650 18.449 19.000 0.166 0.000 0.998 107 A HN 0.683 nan 8.150 nan 0.000 0.515 108 H N -0.660 118.351 119.070 -0.099 0.000 2.839 108 H HA -0.098 4.454 4.556 -0.007 0.000 0.298 108 H C -2.403 172.883 175.328 -0.070 0.000 1.224 108 H CA 0.918 56.854 56.048 -0.187 0.000 1.144 108 H CB -1.197 28.455 29.762 -0.183 0.000 1.372 108 H HN 0.478 nan 8.280 nan 0.000 0.408 109 P HA 0.116 nan 4.420 nan 0.000 0.279 109 P C -0.001 177.347 177.300 0.080 0.000 1.252 109 P CA -0.223 62.925 63.100 0.081 0.000 0.811 109 P CB 0.868 32.591 31.700 0.038 0.000 1.035 110 D N 1.377 121.892 120.400 0.193 0.000 2.349 110 D HA 0.012 4.647 4.640 -0.008 0.000 0.266 110 D C 1.312 177.635 176.300 0.039 0.000 1.293 110 D CA 0.146 54.239 54.000 0.155 0.000 0.926 110 D CB 0.072 40.916 40.800 0.074 0.000 1.090 110 D HN 0.216 nan 8.370 nan 0.000 0.502 111 L N 3.700 124.922 121.223 -0.002 0.000 2.127 111 L HA -0.208 4.127 4.340 -0.008 0.000 0.211 111 L C 2.054 178.919 176.870 -0.009 0.000 1.089 111 L CA 0.915 55.741 54.840 -0.024 0.000 0.757 111 L CB -0.364 41.663 42.059 -0.053 0.000 0.899 111 L HN 0.494 nan 8.230 nan 0.000 0.434 112 N N -0.672 118.028 118.700 -0.000 0.000 2.094 112 N HA -0.219 4.516 4.740 -0.008 0.000 0.191 112 N C 1.588 177.096 175.510 -0.003 0.000 1.023 112 N CA 1.872 54.922 53.050 -0.001 0.000 0.857 112 N CB -0.159 38.329 38.487 0.001 0.000 1.013 112 N HN 0.461 nan 8.380 nan 0.000 0.426 113 T N -1.193 113.359 114.554 -0.002 0.000 3.160 113 T HA 0.118 4.463 4.350 -0.008 0.000 0.257 113 T C 0.661 175.359 174.700 -0.003 0.000 1.147 113 T CA 0.273 62.370 62.100 -0.005 0.000 1.064 113 T CB -0.221 68.642 68.868 -0.008 0.000 0.949 113 T HN 0.037 nan 8.240 nan 0.000 0.526 114 L N 2.025 123.246 121.223 -0.003 0.000 2.352 114 L HA 0.531 4.866 4.340 -0.008 0.000 0.269 114 L C 0.740 177.609 176.870 -0.002 0.000 1.034 114 L CA -1.229 53.609 54.840 -0.002 0.000 0.806 114 L CB 1.601 43.658 42.059 -0.003 0.000 1.244 114 L HN 0.193 nan 8.230 nan 0.000 0.447 115 S N -0.065 115.634 115.700 -0.001 0.000 2.593 115 S HA 0.099 4.564 4.470 -0.008 0.000 0.269 115 S C 1.046 175.647 174.600 0.002 0.000 1.334 115 S CA -0.483 57.717 58.200 0.001 0.000 1.015 115 S CB 1.359 64.559 63.200 0.000 0.000 0.912 115 S HN 0.606 nan 8.310 nan 0.000 0.541 116 S N 1.947 117.650 115.700 0.005 0.000 2.365 116 S HA -0.163 4.302 4.470 -0.008 0.000 0.225 116 S C 2.306 176.913 174.600 0.012 0.000 1.039 116 S CA 1.390 59.596 58.200 0.010 0.000 1.033 116 S CB -1.209 61.999 63.200 0.013 0.000 0.887 116 S HN 0.952 nan 8.310 nan 0.000 0.447 117 A N 2.030 124.856 122.820 0.009 0.000 1.883 117 A HA -0.212 4.104 4.320 -0.008 0.000 0.217 117 A C 1.856 179.442 177.584 0.004 0.000 1.186 117 A CA 1.968 54.010 52.037 0.008 0.000 0.624 117 A CB -0.808 18.194 19.000 0.004 0.000 0.822 117 A HN 0.378 nan 8.150 nan 0.000 0.444 118 D N -0.731 119.669 120.400 0.001 0.000 2.144 118 D HA -0.101 4.534 4.640 -0.008 0.000 0.199 118 D C 2.231 178.530 176.300 -0.001 0.000 0.984 118 D CA 1.085 55.084 54.000 -0.002 0.000 0.834 118 D CB -0.312 40.486 40.800 -0.003 0.000 0.955 118 D HN 0.477 nan 8.370 nan 0.000 0.465 119 R N 0.141 120.640 120.500 -0.001 0.000 2.075 119 R HA -0.001 4.334 4.340 -0.008 0.000 0.232 119 R C 2.535 178.837 176.300 0.003 0.000 1.126 119 R CA 0.690 56.786 56.100 -0.007 0.000 0.963 119 R CB -0.283 30.011 30.300 -0.009 0.000 0.858 119 R HN 0.230 nan 8.270 nan 0.000 0.435 120 I N 0.169 120.750 120.570 0.020 0.000 2.208 120 I HA -0.310 3.856 4.170 -0.008 0.000 0.245 120 I C 2.590 178.730 176.117 0.037 0.000 1.097 120 I CA 1.198 62.524 61.300 0.043 0.000 1.363 120 I CB -0.342 37.688 38.000 0.051 0.000 1.051 120 I HN 0.164 nan 8.210 nan 0.000 0.413 121 S N 0.010 115.718 115.700 0.013 0.000 2.368 121 S HA -0.205 4.260 4.470 -0.008 0.000 0.225 121 S C 2.079 176.677 174.600 -0.004 0.000 1.030 121 S CA 1.278 59.474 58.200 -0.006 0.000 0.999 121 S CB -0.108 63.079 63.200 -0.022 0.000 0.844 121 S HN 0.367 nan 8.310 nan 0.000 0.459 122 Q N 0.133 119.939 119.800 0.009 0.000 2.135 122 Q HA -0.090 4.246 4.340 -0.008 0.000 0.204 122 Q C 2.198 178.234 176.000 0.060 0.000 0.981 122 Q CA 1.218 57.044 55.803 0.038 0.000 0.856 122 Q CB -0.388 28.360 28.738 0.017 0.000 0.902 122 Q HN 0.523 nan 8.270 nan 0.000 0.425 123 M N 0.004 119.624 119.600 0.034 0.000 2.123 123 M HA -0.072 4.403 4.480 -0.008 0.000 0.263 123 M C 1.908 178.294 176.300 0.142 0.000 1.069 123 M CA 1.324 56.659 55.300 0.059 0.000 1.133 123 M CB -0.916 31.699 32.600 0.025 0.000 1.356 123 M HN 0.088 nan 8.290 nan 0.000 0.415 124 R N 0.587 121.157 120.500 0.116 0.000 2.096 124 R HA -0.088 4.247 4.340 -0.008 0.000 0.235 124 R C 2.094 178.425 176.300 0.053 0.000 1.127 124 R CA 1.101 57.263 56.100 0.103 0.000 0.968 124 R CB -0.805 29.534 30.300 0.065 0.000 0.861 124 R HN 0.608 nan 8.270 nan 0.000 0.440 125 Q N 0.345 120.145 119.800 -0.000 0.000 2.084 125 Q HA -0.089 4.246 4.340 -0.008 0.000 0.202 125 Q C 2.128 178.185 176.000 0.095 0.000 0.978 125 Q CA 0.899 56.639 55.803 -0.104 0.000 0.844 125 Q CB -0.137 28.368 28.738 -0.387 0.000 0.898 125 Q HN 0.195 nan 8.270 nan 0.000 0.426 126 L N 1.279 122.657 121.223 0.260 0.000 2.027 126 L HA -0.186 4.149 4.340 -0.008 0.000 0.206 126 L C 1.771 178.734 176.870 0.154 0.000 1.074 126 L CA 1.912 56.935 54.840 0.305 0.000 0.745 126 L CB -0.621 41.592 42.059 0.258 0.000 0.898 126 L HN 0.289 nan 8.230 nan 0.000 0.433 127 E N -0.079 120.207 120.200 0.144 0.000 2.130 127 E HA -0.283 4.062 4.350 -0.008 0.000 0.196 127 E C 1.921 178.526 176.600 0.008 0.000 0.998 127 E CA 1.671 58.126 56.400 0.090 0.000 0.806 127 E CB -0.056 29.741 29.700 0.162 0.000 0.738 127 E HN 0.619 nan 8.360 nan 0.000 0.459 128 E N 0.396 120.605 120.200 0.015 0.000 2.106 128 E HA -0.152 4.193 4.350 -0.008 0.000 0.192 128 E C 2.044 178.623 176.600 -0.036 0.000 0.984 128 E CA 0.862 57.243 56.400 -0.032 0.000 0.806 128 E CB -0.065 29.604 29.700 -0.051 0.000 0.750 128 E HN 0.250 nan 8.360 nan 0.000 0.458 129 A N 1.033 123.862 122.820 0.014 0.000 1.873 129 A HA -0.186 4.130 4.320 -0.008 0.000 0.215 129 A C 2.463 179.995 177.584 -0.086 0.000 1.186 129 A CA 2.083 54.132 52.037 0.020 0.000 0.616 129 A CB -1.124 17.958 19.000 0.137 0.000 0.823 129 A HN 0.397 nan 8.150 nan 0.000 0.442 130 T N -2.325 112.117 114.554 -0.188 0.000 2.915 130 T HA -0.092 4.253 4.350 -0.008 0.000 0.269 130 T C 1.903 176.270 174.700 -0.554 0.000 1.071 130 T CA 1.160 62.951 62.100 -0.516 0.000 1.132 130 T CB -0.306 68.003 68.868 -0.933 0.000 0.878 130 T HN 0.480 nan 8.240 nan 0.000 0.479 131 R N 0.872 121.187 120.500 -0.308 0.000 2.062 131 R HA 0.130 4.465 4.340 -0.008 0.000 0.229 131 R C 2.973 179.209 176.300 -0.107 0.000 1.128 131 R CA 1.032 57.023 56.100 -0.181 0.000 0.960 131 R CB -0.244 30.003 30.300 -0.089 0.000 0.855 131 R HN 0.398 nan 8.270 nan 0.000 0.432 132 R N 0.442 120.891 120.500 -0.085 0.000 2.117 132 R HA -0.135 4.200 4.340 -0.008 0.000 0.243 132 R C 2.279 178.556 176.300 -0.037 0.000 1.143 132 R CA 1.437 57.508 56.100 -0.047 0.000 0.968 132 R CB -0.362 29.919 30.300 -0.032 0.000 0.863 132 R HN 0.260 nan 8.270 nan 0.000 0.444 133 I N -0.440 120.095 120.570 -0.059 0.000 2.233 133 I HA -0.185 3.980 4.170 -0.008 0.000 0.243 133 I C 1.067 177.197 176.117 0.021 0.000 1.093 133 I CA 1.317 62.605 61.300 -0.019 0.000 1.380 133 I CB 0.092 38.081 38.000 -0.018 0.000 1.067 133 I HN 0.083 nan 8.210 nan 0.000 0.413 134 D N -0.699 119.718 120.400 0.028 0.000 2.704 134 D HA 0.168 4.803 4.640 -0.008 0.000 0.291 134 D C 0.624 177.034 176.300 0.183 0.000 1.610 134 D CA 0.500 54.591 54.000 0.152 0.000 0.807 134 D CB 0.368 41.354 40.800 0.309 0.000 1.233 134 D HN 0.238 nan 8.370 nan 0.000 0.445 135 G N 1.413 110.244 108.800 0.051 0.000 2.305 135 G HA2 -0.228 3.728 3.960 -0.008 0.000 0.287 135 G HA3 -0.228 3.728 3.960 -0.008 0.000 0.287 135 G C 0.086 175.041 174.900 0.091 0.000 1.036 135 G CA 1.020 46.146 45.100 0.044 0.000 0.887 135 G HN 0.514 nan 8.290 nan 0.000 0.505 136 F N -1.928 117.978 119.950 -0.073 0.000 2.613 136 F HA 0.900 5.421 4.527 -0.010 0.000 0.314 136 F C -0.328 175.492 175.800 0.034 0.000 1.075 136 F CA -1.535 56.417 58.000 -0.080 0.000 0.945 136 F CB 1.398 40.212 39.000 -0.311 0.000 1.310 136 F HN 0.689 nan 8.300 nan 0.000 0.467 137 A N 2.496 125.471 122.820 0.259 0.000 2.393 137 A HA 0.841 5.157 4.320 -0.008 0.000 0.306 137 A C -3.103 174.826 177.584 0.575 0.000 1.050 137 A CA -2.051 50.137 52.037 0.252 0.000 0.724 137 A CB 1.295 20.410 19.000 0.191 0.000 1.248 137 A HN 0.529 nan 8.150 nan 0.000 0.424 138 P HA 0.222 nan 4.420 nan 0.000 0.271 138 P C -0.117 177.387 177.300 0.340 0.000 1.216 138 P CA 0.026 63.538 63.100 0.687 0.000 0.776 138 P CB 0.863 32.971 31.700 0.680 0.000 0.881 139 K N 1.095 121.636 120.400 0.234 0.000 2.361 139 K HA 0.084 4.399 4.320 -0.008 0.000 0.194 139 K C 0.058 176.651 176.600 -0.013 0.000 1.032 139 K CA 0.410 56.624 56.287 -0.121 0.000 1.048 139 K CB 0.065 32.494 32.500 -0.119 0.000 0.842 139 K HN 0.473 nan 8.250 nan 0.000 0.526 140 Y N 1.181 121.690 120.300 0.348 0.000 2.342 140 Y HA 0.280 4.824 4.550 -0.009 0.000 0.334 140 Y C 0.149 176.415 175.900 0.610 0.000 1.067 140 Y CA -1.077 57.297 58.100 0.458 0.000 1.128 140 Y CB 1.188 39.816 38.460 0.280 0.000 1.200 140 Y HN -0.055 nan 8.280 nan 0.000 0.464 141 M N 1.668 121.668 119.600 0.667 0.000 2.664 141 M HA 0.678 5.153 4.480 -0.008 0.000 0.279 141 M C -1.583 174.733 176.300 0.028 0.000 1.275 141 M CA -1.074 54.491 55.300 0.442 0.000 0.829 141 M CB 2.440 35.059 32.600 0.032 0.000 1.727 141 M HN 0.483 nan 8.290 nan 0.000 0.459 142 R N 0.849 121.190 120.500 -0.265 0.000 2.628 142 R HA 0.908 5.243 4.340 -0.008 0.000 0.288 142 R C -1.495 174.751 176.300 -0.091 0.000 0.980 142 R CA -0.606 55.218 56.100 -0.461 0.000 0.891 142 R CB 2.015 31.630 30.300 -1.142 0.000 1.188 142 R HN 1.136 nan 8.270 nan 0.000 0.450 143 A N 5.359 128.107 122.820 -0.120 0.000 2.409 143 A HA 0.382 4.697 4.320 -0.008 0.000 0.262 143 A C -2.227 175.254 177.584 -0.171 0.000 1.113 143 A CA -1.509 50.449 52.037 -0.132 0.000 0.790 143 A CB 0.078 19.023 19.000 -0.092 0.000 1.046 143 A HN 0.546 nan 8.150 nan 0.000 0.496 144 P HA 0.087 nan 4.420 nan 0.000 0.261 144 P C -0.620 176.421 177.300 -0.433 0.000 1.173 144 P CA 0.978 63.517 63.100 -0.934 0.000 0.760 144 P CB -0.168 30.670 31.700 -1.436 0.000 0.783 145 Y N 1.599 121.907 120.300 0.013 0.000 4.798 145 Y HA -0.246 4.300 4.550 -0.007 0.000 0.237 145 Y C 1.265 177.174 175.900 0.015 0.000 1.017 145 Y CA 0.105 58.227 58.100 0.037 0.000 2.010 145 Y CB -2.700 35.768 38.460 0.014 0.000 1.582 145 Y HN 0.292 nan 8.280 nan 0.000 0.621 146 L N -1.289 119.977 121.223 0.072 0.000 3.839 146 L HA -0.289 4.047 4.340 -0.008 0.000 0.416 146 L C 0.509 177.406 176.870 0.045 0.000 1.195 146 L CA 1.068 55.928 54.840 0.033 0.000 0.946 146 L CB -1.318 40.766 42.059 0.041 0.000 1.891 146 L HN 0.508 nan 8.230 nan 0.000 0.963 147 S N 0.089 115.827 115.700 0.064 0.000 2.434 147 S HA 0.547 5.012 4.470 -0.008 0.000 0.318 147 S C -0.338 174.272 174.600 0.018 0.000 1.062 147 S CA -0.146 58.089 58.200 0.059 0.000 1.116 147 S CB 1.175 64.441 63.200 0.110 0.000 0.977 147 S HN 0.389 nan 8.310 nan 0.000 0.480 148 c N 6.283 124.887 118.600 0.006 0.000 3.140 148 c HA 0.435 5.000 4.570 -0.008 0.000 0.374 148 c C -0.477 173.613 174.090 -0.000 0.000 1.055 148 c CA -0.666 55.659 56.329 -0.006 0.000 1.315 148 c CB -0.643 41.853 42.510 -0.023 0.000 1.732 148 c HN 1.025 nan 8.230 nan 0.000 0.532 149 D N 3.434 123.836 120.400 0.002 0.000 2.507 149 D HA 0.537 5.172 4.640 -0.008 0.000 0.280 149 D C 1.287 177.590 176.300 0.005 0.000 1.219 149 D CA 0.078 54.081 54.000 0.005 0.000 1.085 149 D CB 0.566 41.369 40.800 0.005 0.000 1.134 149 D HN 0.458 nan 8.370 nan 0.000 0.583 150 A N -0.679 122.144 122.820 0.006 0.000 1.972 150 A HA 0.073 4.388 4.320 -0.008 0.000 0.219 150 A C 2.070 179.659 177.584 0.007 0.000 1.169 150 A CA 2.018 54.059 52.037 0.008 0.000 0.635 150 A CB -1.547 17.458 19.000 0.008 0.000 0.810 150 A HN 0.633 nan 8.150 nan 0.000 0.446 151 G N -0.953 107.850 108.800 0.006 0.000 2.414 151 G HA2 -0.304 3.652 3.960 -0.008 0.000 0.215 151 G HA3 -0.304 3.652 3.960 -0.008 0.000 0.215 151 G C 1.820 176.723 174.900 0.005 0.000 1.188 151 G CA 1.245 46.348 45.100 0.005 0.000 0.783 151 G HN 0.619 nan 8.290 nan 0.000 0.537 152 c N 0.358 118.959 118.600 0.002 0.000 2.413 152 c HA -0.079 4.487 4.570 -0.008 0.000 0.276 152 c C 2.899 176.990 174.090 0.002 0.000 1.236 152 c CA 1.796 58.124 56.329 -0.003 0.000 1.735 152 c CB -1.099 41.405 42.510 -0.010 0.000 2.031 152 c HN 0.572 nan 8.230 nan 0.000 0.474 153 Q N 0.030 119.833 119.800 0.006 0.000 2.135 153 Q HA -0.066 4.270 4.340 -0.008 0.000 0.204 153 Q C 2.402 178.415 176.000 0.022 0.000 0.981 153 Q CA 1.860 57.671 55.803 0.014 0.000 0.856 153 Q CB -0.491 28.256 28.738 0.014 0.000 0.902 153 Q HN 0.857 nan 8.270 nan 0.000 0.425 154 G N 1.076 109.887 108.800 0.018 0.000 2.421 154 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.216 154 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.216 154 G C 0.849 175.766 174.900 0.028 0.000 1.171 154 G CA 1.169 46.282 45.100 0.021 0.000 0.775 154 G HN 0.253 nan 8.290 nan 0.000 0.543 155 D N 0.447 120.863 120.400 0.027 0.000 2.117 155 D HA -0.049 4.587 4.640 -0.008 0.000 0.197 155 D C 2.641 178.977 176.300 0.060 0.000 0.987 155 D CA 0.435 54.457 54.000 0.037 0.000 0.829 155 D CB -0.333 40.482 40.800 0.026 0.000 0.961 155 D HN 0.286 nan 8.370 nan 0.000 0.460 156 L N 0.521 121.776 121.223 0.054 0.000 2.056 156 L HA -0.047 4.288 4.340 -0.008 0.000 0.207 156 L C 2.549 179.500 176.870 0.134 0.000 1.078 156 L CA 1.302 56.200 54.840 0.097 0.000 0.749 156 L CB -0.690 41.394 42.059 0.041 0.000 0.901 156 L HN 0.098 nan 8.230 nan 0.000 0.433 157 G N -0.312 108.532 108.800 0.072 0.000 2.442 157 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.219 157 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.219 157 G C 1.563 176.483 174.900 0.033 0.000 1.141 157 G CA 0.748 45.874 45.100 0.044 0.000 0.763 157 G HN 0.497 nan 8.290 nan 0.000 0.554 158 G N 0.589 109.416 108.800 0.044 0.000 2.443 158 G HA2 -0.051 3.904 3.960 -0.008 0.000 0.219 158 G HA3 -0.051 3.904 3.960 -0.008 0.000 0.219 158 G C 1.600 176.527 174.900 0.045 0.000 1.131 158 G CA 0.376 45.497 45.100 0.035 0.000 0.775 158 G HN 0.442 nan 8.290 nan 0.000 0.547 159 L N 0.296 121.575 121.223 0.094 0.000 2.599 159 L HA 0.251 4.586 4.340 -0.008 0.000 0.230 159 L C 1.960 178.821 176.870 -0.015 0.000 1.141 159 L CA 0.378 55.293 54.840 0.125 0.000 0.877 159 L CB -0.062 42.186 42.059 0.314 0.000 1.009 159 L HN 0.330 nan 8.230 nan 0.000 0.447 160 G N -0.838 107.932 108.800 -0.050 0.000 2.147 160 G HA2 -0.324 3.631 3.960 -0.008 0.000 0.244 160 G HA3 -0.324 3.631 3.960 -0.008 0.000 0.244 160 G C -0.068 174.617 174.900 -0.358 0.000 1.005 160 G CA -0.326 44.663 45.100 -0.185 0.000 0.713 160 G HN 0.276 nan 8.290 nan 0.000 0.515 161 Y N 1.169 121.362 120.300 -0.179 0.000 2.309 161 Y HA 0.441 4.986 4.550 -0.009 0.000 0.327 161 Y C 1.336 177.049 175.900 -0.311 0.000 1.172 161 Y CA -0.379 57.584 58.100 -0.230 0.000 1.280 161 Y CB 0.684 39.110 38.460 -0.057 0.000 1.234 161 Y HN 0.269 nan 8.280 nan 0.000 0.512 162 H N 4.538 123.620 119.070 0.019 0.000 2.668 162 H HA 0.281 4.832 4.556 -0.009 0.000 0.303 162 H C -0.376 175.009 175.328 0.095 0.000 1.074 162 H CA -0.263 55.757 56.048 -0.048 0.000 1.406 162 H CB 0.559 30.110 29.762 -0.353 0.000 1.442 162 H HN 0.537 nan 8.280 nan 0.000 0.482 163 I N 5.114 125.789 120.570 0.176 0.000 2.312 163 I HA 0.059 4.224 4.170 -0.008 0.000 0.291 163 I C 0.081 176.244 176.117 0.076 0.000 1.031 163 I CA -0.300 61.059 61.300 0.099 0.000 1.293 163 I CB 0.593 38.621 38.000 0.047 0.000 1.403 163 I HN 0.284 nan 8.210 nan 0.000 0.484 164 I N 5.980 126.558 120.570 0.014 0.000 2.330 164 I HA 0.284 4.449 4.170 -0.008 0.000 0.289 164 I C 0.324 176.347 176.117 -0.157 0.000 1.001 164 I CA 0.010 61.296 61.300 -0.023 0.000 1.193 164 I CB 1.106 39.146 38.000 0.067 0.000 1.345 164 I HN 0.648 nan 8.210 nan 0.000 0.461 165 D N 3.677 124.032 120.400 -0.075 0.000 2.415 165 D HA 0.380 5.015 4.640 -0.008 0.000 0.265 165 D C -0.467 175.797 176.300 -0.061 0.000 1.206 165 D CA 0.124 54.079 54.000 -0.075 0.000 1.113 165 D CB 2.016 42.799 40.800 -0.028 0.000 1.192 165 D HN 0.462 nan 8.370 nan 0.000 0.586 166 T N -0.729 113.811 114.554 -0.022 0.000 2.942 166 T HA 0.235 4.580 4.350 -0.008 0.000 0.327 166 T C -0.884 173.836 174.700 0.032 0.000 1.360 166 T CA -0.713 61.389 62.100 0.002 0.000 1.055 166 T CB 0.793 69.657 68.868 -0.007 0.000 1.261 166 T HN 0.447 nan 8.240 nan 0.000 0.485 167 N N 3.950 122.689 118.700 0.066 0.000 2.282 167 N HA 0.273 5.008 4.740 -0.008 0.000 0.240 167 N C -0.439 175.162 175.510 0.151 0.000 1.182 167 N CA -0.295 52.811 53.050 0.094 0.000 0.874 167 N CB 0.359 38.891 38.487 0.074 0.000 1.126 167 N HN 0.534 nan 8.380 nan 0.000 0.516 168 L N 0.294 121.581 121.223 0.106 0.000 2.752 168 L HA 0.262 4.597 4.340 -0.008 0.000 0.257 168 L C -1.940 174.961 176.870 0.052 0.000 0.968 168 L CA -0.413 54.465 54.840 0.065 0.000 0.953 168 L CB 1.446 43.511 42.059 0.009 0.000 1.286 168 L HN -0.099 nan 8.230 nan 0.000 0.443 169 D N 2.111 122.543 120.400 0.053 0.000 2.280 169 D HA 0.191 4.826 4.640 -0.008 0.000 0.243 169 D C 1.256 177.593 176.300 0.063 0.000 1.129 169 D CA 0.031 54.074 54.000 0.071 0.000 0.848 169 D CB 1.966 42.827 40.800 0.100 0.000 1.107 169 D HN 0.629 nan 8.370 nan 0.000 0.471 170 T N 0.682 115.273 114.554 0.061 0.000 3.035 170 T HA -0.089 4.256 4.350 -0.008 0.000 0.268 170 T C 0.941 175.635 174.700 -0.009 0.000 1.109 170 T CA -0.005 62.115 62.100 0.034 0.000 1.119 170 T CB -0.091 68.778 68.868 0.000 0.000 0.900 170 T HN 0.477 nan 8.240 nan 0.000 0.503 171 K N 1.544 121.949 120.400 0.009 0.000 3.020 171 K HA -0.195 4.120 4.320 -0.008 0.000 0.266 171 K C 0.741 177.175 176.600 -0.276 0.000 1.067 171 K CA 1.101 57.266 56.287 -0.204 0.000 0.780 171 K CB -2.043 30.302 32.500 -0.258 0.000 1.220 171 K HN 0.840 nan 8.250 nan 0.000 0.483 172 D N -0.150 120.218 120.400 -0.054 0.000 2.182 172 D HA -0.228 4.407 4.640 -0.008 0.000 0.201 172 D C 1.750 177.914 176.300 -0.227 0.000 0.986 172 D CA 1.947 55.904 54.000 -0.071 0.000 0.847 172 D CB -0.762 40.080 40.800 0.070 0.000 0.942 172 D HN 0.701 nan 8.370 nan 0.000 0.467 173 Y N 0.266 120.386 120.300 -0.300 0.000 2.421 173 Y HA 0.117 4.662 4.550 -0.008 0.000 0.292 173 Y C 1.848 177.499 175.900 -0.415 0.000 1.136 173 Y CA 0.846 58.552 58.100 -0.658 0.000 1.255 173 Y CB -0.515 37.630 38.460 -0.525 0.000 0.991 173 Y HN -0.044 nan 8.280 nan 0.000 0.552 174 E N 0.318 120.067 120.200 -0.752 0.000 2.216 174 E HA 0.005 4.350 4.350 -0.008 0.000 0.192 174 E C 0.135 176.552 176.600 -0.305 0.000 0.973 174 E CA 0.261 56.372 56.400 -0.482 0.000 0.851 174 E CB 0.040 29.416 29.700 -0.539 0.000 0.804 174 E HN 0.455 nan 8.360 nan 0.000 0.477 175 N N 2.622 121.142 118.700 -0.301 0.000 3.271 175 N HA 0.025 4.761 4.740 -0.008 0.000 0.303 175 N C -0.296 175.108 175.510 -0.177 0.000 1.415 175 N CA 0.045 52.966 53.050 -0.215 0.000 1.159 175 N CB 0.285 38.644 38.487 -0.214 0.000 1.432 175 N HN 0.191 nan 8.380 nan 0.000 0.521 176 N N -0.365 118.234 118.700 -0.168 0.000 2.275 176 N HA 0.059 4.794 4.740 -0.008 0.000 0.236 176 N C -0.210 175.258 175.510 -0.069 0.000 1.154 176 N CA -0.085 52.882 53.050 -0.138 0.000 0.866 176 N CB 0.618 38.969 38.487 -0.226 0.000 1.093 176 N HN 0.113 nan 8.380 nan 0.000 0.515 177 K N 0.189 120.554 120.400 -0.059 0.000 2.221 177 K HA 0.384 4.699 4.320 -0.008 0.000 0.243 177 K C -1.905 174.682 176.600 -0.021 0.000 0.968 177 K CA -2.103 54.166 56.287 -0.029 0.000 0.846 177 K CB 1.939 34.429 32.500 -0.017 0.000 1.141 177 K HN -0.298 nan 8.250 nan 0.000 0.434 178 P HA -0.255 nan 4.420 nan 0.000 0.217 178 P C 0.752 178.072 177.300 0.033 0.000 1.151 178 P CA 1.471 64.572 63.100 0.001 0.000 0.849 178 P CB 0.243 31.942 31.700 -0.001 0.000 0.787 179 E N -0.952 119.273 120.200 0.041 0.000 2.479 179 E HA -0.001 4.345 4.350 -0.008 0.000 0.193 179 E C 0.849 177.547 176.600 0.162 0.000 1.049 179 E CA 1.086 57.538 56.400 0.088 0.000 0.870 179 E CB -0.866 28.867 29.700 0.055 0.000 0.944 179 E HN 0.310 nan 8.360 nan 0.000 0.492 180 T N -3.976 110.611 114.554 0.055 0.000 2.975 180 T HA 0.045 4.390 4.350 -0.008 0.000 0.261 180 T C 1.730 176.309 174.700 -0.202 0.000 0.984 180 T CA 0.563 62.603 62.100 -0.100 0.000 0.911 180 T CB 0.047 68.847 68.868 -0.112 0.000 1.127 180 T HN 0.030 nan 8.240 nan 0.000 0.514 181 T N 2.261 116.772 114.554 -0.072 0.000 2.803 181 T HA -0.225 4.120 4.350 -0.008 0.000 0.269 181 T C 1.828 176.489 174.700 -0.066 0.000 1.052 181 T CA 2.221 64.276 62.100 -0.076 0.000 1.136 181 T CB -0.728 68.118 68.868 -0.036 0.000 0.864 181 T HN 0.890 nan 8.240 nan 0.000 0.467 182 H N 0.424 119.475 119.070 -0.032 0.000 2.460 182 H HA -0.016 4.535 4.556 -0.008 0.000 0.297 182 H C 2.078 177.393 175.328 -0.021 0.000 1.103 182 H CA 1.638 57.673 56.048 -0.023 0.000 1.292 182 H CB -0.847 28.904 29.762 -0.018 0.000 1.376 182 H HN 0.396 nan 8.280 nan 0.000 0.531 183 L N 0.017 120.883 121.223 -0.596 0.000 2.131 183 L HA -0.144 4.191 4.340 -0.008 0.000 0.210 183 L C 2.495 179.270 176.870 -0.158 0.000 1.092 183 L CA 1.259 55.885 54.840 -0.357 0.000 0.759 183 L CB -0.395 41.438 42.059 -0.377 0.000 0.903 183 L HN 0.341 nan 8.230 nan 0.000 0.435 184 S N -0.367 115.251 115.700 -0.137 0.000 2.395 184 S HA -0.029 4.436 4.470 -0.008 0.000 0.225 184 S C 2.188 176.783 174.600 -0.008 0.000 1.027 184 S CA 0.974 59.130 58.200 -0.074 0.000 0.965 184 S CB -0.072 63.077 63.200 -0.086 0.000 0.812 184 S HN 0.469 nan 8.310 nan 0.000 0.482 185 A N 1.488 124.308 122.820 0.000 0.000 1.930 185 A HA -0.100 4.216 4.320 -0.008 0.000 0.217 185 A C 1.925 179.568 177.584 0.098 0.000 1.175 185 A CA 1.324 53.392 52.037 0.052 0.000 0.627 185 A CB -0.416 18.612 19.000 0.046 0.000 0.815 185 A HN 0.527 nan 8.150 nan 0.000 0.443 186 E N -0.457 119.778 120.200 0.059 0.000 2.072 186 E HA -0.150 4.195 4.350 -0.008 0.000 0.190 186 E C 2.043 178.655 176.600 0.020 0.000 0.982 186 E CA 1.158 57.587 56.400 0.047 0.000 0.803 186 E CB -0.111 29.617 29.700 0.048 0.000 0.755 186 E HN 0.621 nan 8.360 nan 0.000 0.453 187 K N 0.428 120.833 120.400 0.008 0.000 2.063 187 K HA -0.214 4.101 4.320 -0.008 0.000 0.208 187 K C 1.968 178.563 176.600 -0.009 0.000 1.048 187 K CA 1.326 57.607 56.287 -0.011 0.000 0.928 187 K CB -0.195 32.295 32.500 -0.017 0.000 0.713 187 K HN 0.050 nan 8.250 nan 0.000 0.442 188 F N 2.081 121.963 119.950 -0.113 0.000 2.075 188 F HA -0.241 4.282 4.527 -0.006 0.000 0.297 188 F C 2.047 177.744 175.800 -0.172 0.000 1.113 188 F CA 2.122 60.028 58.000 -0.158 0.000 1.218 188 F CB -0.719 38.195 39.000 -0.142 0.000 0.984 188 F HN 0.154 nan 8.300 nan 0.000 0.472 189 N N 0.564 119.205 118.700 -0.098 0.000 2.104 189 N HA -0.234 4.501 4.740 -0.008 0.000 0.190 189 N C 1.491 176.873 175.510 -0.214 0.000 1.024 189 N CA 1.941 54.888 53.050 -0.172 0.000 0.853 189 N CB -0.503 37.978 38.487 -0.010 0.000 1.008 189 N HN 0.233 nan 8.380 nan 0.000 0.424 190 N N 0.533 119.146 118.700 -0.144 0.000 2.166 190 N HA -0.114 4.621 4.740 -0.008 0.000 0.186 190 N C 1.103 176.515 175.510 -0.164 0.000 1.019 190 N CA 1.040 54.019 53.050 -0.118 0.000 0.856 190 N CB -0.204 38.240 38.487 -0.072 0.000 0.993 190 N HN 0.566 nan 8.380 nan 0.000 0.426 191 E N -0.283 119.764 120.200 -0.256 0.000 2.385 191 E HA 0.018 4.364 4.350 -0.008 0.000 0.194 191 E C 0.047 176.359 176.600 -0.479 0.000 1.013 191 E CA -0.199 56.031 56.400 -0.284 0.000 0.866 191 E CB 0.238 29.781 29.700 -0.263 0.000 0.832 191 E HN 0.111 nan 8.360 nan 0.000 0.500 192 L N 2.130 122.940 121.223 -0.688 0.000 2.363 192 L HA 0.096 4.431 4.340 -0.008 0.000 0.286 192 L C 0.074 176.770 176.870 -0.290 0.000 1.106 192 L CA 0.028 54.353 54.840 -0.858 0.000 0.859 192 L CB 0.795 42.138 42.059 -1.193 0.000 1.223 192 L HN -0.193 nan 8.230 nan 0.000 0.446 193 S N 3.625 119.325 115.700 -0.001 0.000 2.558 193 S HA 0.204 4.669 4.470 -0.008 0.000 0.288 193 S C 1.499 176.209 174.600 0.183 0.000 1.318 193 S CA 0.106 58.383 58.200 0.128 0.000 1.056 193 S CB 1.016 64.345 63.200 0.214 0.000 0.853 193 S HN 0.840 nan 8.310 nan 0.000 0.505 194 A N 3.287 126.169 122.820 0.102 0.000 2.209 194 A HA 0.070 4.385 4.320 -0.008 0.000 0.212 194 A C 1.028 178.655 177.584 0.071 0.000 1.158 194 A CA 0.836 52.929 52.037 0.092 0.000 0.742 194 A CB -0.368 18.658 19.000 0.044 0.000 0.790 194 A HN 0.845 nan 8.150 nan 0.000 0.472 195 D N 0.134 120.584 120.400 0.084 0.000 2.713 195 D HA 0.192 4.827 4.640 -0.008 0.000 0.229 195 D C 1.067 177.374 176.300 0.012 0.000 1.136 195 D CA 0.025 54.047 54.000 0.037 0.000 1.010 195 D CB 0.058 40.882 40.800 0.040 0.000 1.084 195 D HN -0.034 nan 8.370 nan 0.000 0.495 196 V N 2.958 122.806 119.914 -0.110 0.000 2.380 196 V HA -0.187 3.929 4.120 -0.008 0.000 0.251 196 V C 2.023 177.963 176.094 -0.257 0.000 1.063 196 V CA 2.565 64.618 62.300 -0.410 0.000 1.055 196 V CB -0.399 31.073 31.823 -0.585 0.000 0.657 196 V HN 0.604 nan 8.190 nan 0.000 0.455 197 G N -1.487 107.231 108.800 -0.137 0.000 2.484 197 G HA2 0.039 3.994 3.960 -0.008 0.000 0.218 197 G HA3 0.039 3.994 3.960 -0.008 0.000 0.218 197 G C 1.280 176.146 174.900 -0.058 0.000 1.130 197 G CA 0.698 45.743 45.100 -0.091 0.000 0.784 197 G HN 0.789 nan 8.290 nan 0.000 0.543 198 A N -0.420 122.378 122.820 -0.037 0.000 2.430 198 A HA 0.393 4.708 4.320 -0.008 0.000 0.243 198 A C 0.576 178.140 177.584 -0.032 0.000 1.254 198 A CA -0.360 51.662 52.037 -0.026 0.000 0.914 198 A CB 0.217 19.208 19.000 -0.014 0.000 0.998 198 A HN 0.264 nan 8.150 nan 0.000 0.515 199 N N -0.102 118.587 118.700 -0.018 0.000 2.357 199 N HA 0.554 5.289 4.740 -0.008 0.000 0.284 199 N C -1.276 174.204 175.510 -0.050 0.000 1.236 199 N CA 0.074 53.077 53.050 -0.078 0.000 0.774 199 N CB 2.296 40.782 38.487 -0.002 0.000 1.534 199 N HN 0.277 nan 8.380 nan 0.000 0.478 200 S N 0.188 115.677 115.700 -0.351 0.000 2.547 200 S HA 0.671 5.137 4.470 -0.008 0.000 0.270 200 S C -2.012 172.242 174.600 -0.576 0.000 1.150 200 S CA -0.719 57.357 58.200 -0.206 0.000 0.850 200 S CB 1.279 64.453 63.200 -0.042 0.000 1.118 200 S HN 0.491 nan 8.310 nan 0.000 0.461 201 Y N 0.372 120.680 120.300 0.013 0.000 2.457 201 Y HA 0.601 5.146 4.550 -0.008 0.000 0.343 201 Y C -0.365 175.525 175.900 -0.017 0.000 0.994 201 Y CA -1.050 57.034 58.100 -0.026 0.000 1.031 201 Y CB 1.684 40.094 38.460 -0.084 0.000 1.246 201 Y HN 0.669 nan 8.280 nan 0.000 0.449 202 I N 4.063 124.708 120.570 0.126 0.000 2.307 202 I HA 0.350 4.515 4.170 -0.008 0.000 0.289 202 I C -0.843 175.305 176.117 0.051 0.000 1.021 202 I CA -0.791 60.547 61.300 0.062 0.000 1.224 202 I CB 0.788 38.808 38.000 0.033 0.000 1.376 202 I HN 0.272 nan 8.210 nan 0.000 0.470 203 V N 7.199 127.114 119.914 0.002 0.000 2.427 203 V HA 0.292 4.407 4.120 -0.008 0.000 0.286 203 V C -0.146 175.862 176.094 -0.142 0.000 1.034 203 V CA -0.696 61.584 62.300 -0.032 0.000 0.893 203 V CB 1.805 33.610 31.823 -0.031 0.000 0.982 203 V HN 0.439 nan 8.190 nan 0.000 0.452 204 L N 5.620 126.779 121.223 -0.107 0.000 2.265 204 L HA 0.727 5.062 4.340 -0.008 0.000 0.289 204 L C 0.022 176.785 176.870 -0.178 0.000 1.033 204 L CA 1.044 55.785 54.840 -0.164 0.000 0.814 204 L CB 1.062 43.073 42.059 -0.080 0.000 1.203 204 L HN 0.726 nan 8.230 nan 0.000 0.423 205 S N 2.668 118.169 115.700 -0.331 0.000 2.732 205 S HA 0.673 5.139 4.470 -0.008 0.000 0.293 205 S C -1.487 172.962 174.600 -0.251 0.000 1.159 205 S CA -0.628 57.466 58.200 -0.176 0.000 0.847 205 S CB 1.448 64.524 63.200 -0.207 0.000 1.169 205 S HN 0.677 nan 8.310 nan 0.000 0.501 206 H N 1.183 120.366 119.070 0.189 0.000 3.078 206 H HA 0.255 4.805 4.556 -0.010 0.000 0.319 206 H C -0.294 175.175 175.328 0.235 0.000 0.995 206 H CA -0.688 55.489 56.048 0.214 0.000 1.417 206 H CB 0.721 30.640 29.762 0.262 0.000 1.598 206 H HN 0.600 nan 8.280 nan 0.000 0.515 207 D N 2.421 123.016 120.400 0.325 0.000 2.378 207 D HA -0.106 4.529 4.640 -0.008 0.000 0.227 207 D C 1.457 177.851 176.300 0.156 0.000 1.012 207 D CA 0.489 54.616 54.000 0.210 0.000 0.905 207 D CB 0.027 40.896 40.800 0.114 0.000 0.895 207 D HN 0.428 nan 8.370 nan 0.000 0.532 208 V N -1.952 117.953 119.914 -0.016 0.000 3.380 208 V HA -0.004 4.111 4.120 -0.008 0.000 0.268 208 V C 0.583 176.488 176.094 -0.314 0.000 1.168 208 V CA 0.283 62.444 62.300 -0.232 0.000 1.156 208 V CB -1.074 30.070 31.823 -1.132 0.000 0.785 208 V HN 0.125 nan 8.190 nan 0.000 0.487 209 H N 1.242 120.291 119.070 -0.035 0.000 2.552 209 H HA 0.320 4.876 4.556 -0.001 0.000 0.311 209 H C 1.081 176.194 175.328 -0.359 0.000 1.071 209 H CA 0.349 56.312 56.048 -0.142 0.000 1.307 209 H CB 1.828 31.543 29.762 -0.079 0.000 1.416 209 H HN 0.466 nan 8.280 nan 0.000 0.464 210 E N 2.644 122.361 120.200 -0.804 0.000 2.070 210 E HA -0.228 4.117 4.350 -0.008 0.000 0.197 210 E C 1.112 177.447 176.600 -0.443 0.000 1.004 210 E CA 1.190 56.862 56.400 -1.214 0.000 0.805 210 E CB 0.379 29.290 29.700 -1.315 0.000 0.744 210 E HN 0.508 nan 8.360 nan 0.000 0.451 211 Q N -0.172 119.483 119.800 -0.243 0.000 2.226 211 Q HA -0.114 4.221 4.340 -0.008 0.000 0.204 211 Q C 2.216 178.177 176.000 -0.064 0.000 0.975 211 Q CA 1.598 57.329 55.803 -0.121 0.000 0.866 211 Q CB -0.486 28.204 28.738 -0.081 0.000 0.915 211 Q HN 0.340 nan 8.270 nan 0.000 0.440 212 T N 0.592 115.135 114.554 -0.018 0.000 2.720 212 T HA -0.092 4.253 4.350 -0.008 0.000 0.268 212 T C 2.030 176.751 174.700 0.035 0.000 1.037 212 T CA 1.365 63.499 62.100 0.057 0.000 1.144 212 T CB -0.093 68.875 68.868 0.168 0.000 0.864 212 T HN 0.057 nan 8.240 nan 0.000 0.444 213 V N 1.572 121.474 119.914 -0.019 0.000 2.273 213 V HA -0.070 4.046 4.120 -0.008 0.000 0.242 213 V C 2.713 178.786 176.094 -0.036 0.000 1.035 213 V CA 1.628 63.909 62.300 -0.032 0.000 1.013 213 V CB -0.582 31.239 31.823 -0.003 0.000 0.652 213 V HN 0.523 nan 8.190 nan 0.000 0.452 214 V N -2.802 117.076 119.914 -0.060 0.000 3.406 214 V HA 0.106 4.221 4.120 -0.008 0.000 0.263 214 V C 1.764 177.838 176.094 -0.033 0.000 1.172 214 V CA 1.873 64.147 62.300 -0.043 0.000 1.140 214 V CB 0.501 32.291 31.823 -0.054 0.000 0.784 214 V HN 0.441 nan 8.190 nan 0.000 0.467 215 S N -0.772 114.907 115.700 -0.035 0.000 3.186 215 S HA 0.174 4.640 4.470 -0.008 0.000 0.253 215 S C 1.409 175.996 174.600 -0.022 0.000 1.071 215 S CA 0.692 58.878 58.200 -0.023 0.000 0.796 215 S CB 0.125 63.313 63.200 -0.020 0.000 0.818 215 S HN 0.418 nan 8.310 nan 0.000 0.498 216 L N 2.460 123.668 121.223 -0.025 0.000 2.056 216 L HA 0.133 4.468 4.340 -0.008 0.000 0.207 216 L C 2.251 179.084 176.870 -0.060 0.000 1.078 216 L CA 2.407 57.223 54.840 -0.040 0.000 0.749 216 L CB -1.251 40.787 42.059 -0.035 0.000 0.901 216 L HN 0.337 nan 8.230 nan 0.000 0.433 217 T N -0.775 113.767 114.554 -0.020 0.000 2.635 217 T HA -0.294 4.051 4.350 -0.008 0.000 0.267 217 T C 1.796 176.473 174.700 -0.039 0.000 1.040 217 T CA 1.877 63.973 62.100 -0.006 0.000 1.156 217 T CB -0.271 68.620 68.868 0.039 0.000 0.863 217 T HN 0.345 nan 8.240 nan 0.000 0.430 218 Q N 1.030 120.816 119.800 -0.024 0.000 2.135 218 Q HA -0.057 4.279 4.340 -0.008 0.000 0.204 218 Q C 2.074 178.057 176.000 -0.027 0.000 0.981 218 Q CA 1.657 57.450 55.803 -0.017 0.000 0.856 218 Q CB -0.166 28.568 28.738 -0.006 0.000 0.902 218 Q HN 0.457 nan 8.270 nan 0.000 0.425 219 K N -0.586 119.789 120.400 -0.042 0.000 2.097 219 K HA -0.045 4.271 4.320 -0.008 0.000 0.205 219 K C 2.040 178.594 176.600 -0.076 0.000 1.050 219 K CA 1.104 57.371 56.287 -0.034 0.000 0.938 219 K CB -0.118 32.370 32.500 -0.020 0.000 0.718 219 K HN 0.228 nan 8.250 nan 0.000 0.442 220 L N 0.845 121.930 121.223 -0.229 0.000 2.012 220 L HA -0.212 4.123 4.340 -0.008 0.000 0.210 220 L C 2.369 179.110 176.870 -0.214 0.000 1.073 220 L CA 1.314 55.834 54.840 -0.533 0.000 0.748 220 L CB -0.547 41.080 42.059 -0.720 0.000 0.891 220 L HN 0.182 nan 8.230 nan 0.000 0.431 221 I N -0.166 120.343 120.570 -0.101 0.000 2.142 221 I HA -0.300 3.866 4.170 -0.008 0.000 0.240 221 I C 2.220 178.362 176.117 0.042 0.000 1.078 221 I CA 1.327 62.624 61.300 -0.006 0.000 1.343 221 I CB -0.463 37.541 38.000 0.007 0.000 1.046 221 I HN 0.258 nan 8.210 nan 0.000 0.405 222 D N 0.610 121.030 120.400 0.033 0.000 2.104 222 D HA -0.159 4.477 4.640 -0.008 0.000 0.194 222 D C 2.229 178.584 176.300 0.092 0.000 0.994 222 D CA 1.818 55.850 54.000 0.054 0.000 0.830 222 D CB -0.496 40.327 40.800 0.039 0.000 0.959 222 D HN 0.273 nan 8.370 nan 0.000 0.452 223 T N 1.387 116.016 114.554 0.125 0.000 2.708 223 T HA -0.127 4.218 4.350 -0.008 0.000 0.266 223 T C 2.115 176.944 174.700 0.214 0.000 1.037 223 T CA 1.345 63.557 62.100 0.187 0.000 1.146 223 T CB -0.357 68.685 68.868 0.289 0.000 0.865 223 T HN 0.216 nan 8.240 nan 0.000 0.435 224 L N 0.861 122.251 121.223 0.278 0.000 2.017 224 L HA 0.019 4.354 4.340 -0.008 0.000 0.208 224 L C 2.050 179.068 176.870 0.246 0.000 1.073 224 L CA 1.757 56.744 54.840 0.245 0.000 0.745 224 L CB -0.822 41.383 42.059 0.244 0.000 0.894 224 L HN 0.010 nan 8.230 nan 0.000 0.432 225 K N 0.763 121.266 120.400 0.171 0.000 2.148 225 K HA -0.091 4.224 4.320 -0.008 0.000 0.204 225 K C 2.304 178.976 176.600 0.120 0.000 1.050 225 K CA 1.483 57.852 56.287 0.137 0.000 0.942 225 K CB -0.383 32.173 32.500 0.094 0.000 0.724 225 K HN 0.702 nan 8.250 nan 0.000 0.446 226 S N 1.314 117.083 115.700 0.115 0.000 2.419 226 S HA -0.112 4.354 4.470 -0.008 0.000 0.233 226 S C 1.586 176.242 174.600 0.094 0.000 1.016 226 S CA 0.978 59.230 58.200 0.088 0.000 0.974 226 S CB -0.053 63.192 63.200 0.075 0.000 0.786 226 S HN 0.232 nan 8.310 nan 0.000 0.492 227 K N 0.316 120.804 120.400 0.148 0.000 2.374 227 K HA 0.322 4.637 4.320 -0.008 0.000 0.196 227 K C 1.099 177.765 176.600 0.110 0.000 1.023 227 K CA 0.390 56.775 56.287 0.163 0.000 1.103 227 K CB 0.361 33.016 32.500 0.258 0.000 0.848 227 K HN 0.531 nan 8.250 nan 0.000 0.528 228 G N 0.951 109.814 108.800 0.104 0.000 2.159 228 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.227 228 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.227 228 G C -0.241 174.638 174.900 -0.035 0.000 0.986 228 G CA -0.383 44.716 45.100 -0.002 0.000 0.651 228 G HN 0.207 nan 8.290 nan 0.000 0.523 229 Y N 0.489 120.825 120.300 0.060 0.000 2.298 229 Y HA 0.648 5.193 4.550 -0.007 0.000 0.329 229 Y C 1.434 177.374 175.900 0.067 0.000 1.293 229 Y CA -0.248 57.896 58.100 0.073 0.000 1.388 229 Y CB 0.646 39.170 38.460 0.108 0.000 1.309 229 Y HN 0.104 nan 8.280 nan 0.000 0.544 230 R N 0.999 121.635 120.500 0.227 0.000 2.514 230 R HA 0.698 5.034 4.340 -0.008 0.000 0.301 230 R C -0.900 175.496 176.300 0.159 0.000 0.962 230 R CA -1.014 55.177 56.100 0.151 0.000 0.882 230 R CB 1.532 31.891 30.300 0.098 0.000 1.143 230 R HN 0.705 nan 8.270 nan 0.000 0.452 231 A N 2.480 125.372 122.820 0.121 0.000 2.363 231 A HA 0.561 4.876 4.320 -0.008 0.000 0.270 231 A C 0.035 177.664 177.584 0.074 0.000 1.121 231 A CA -0.458 51.635 52.037 0.093 0.000 0.800 231 A CB 0.576 19.621 19.000 0.076 0.000 1.052 231 A HN 0.576 nan 8.150 nan 0.000 0.493 232 V N -0.324 119.622 119.914 0.052 0.000 3.147 232 V HA 0.834 4.950 4.120 -0.008 0.000 0.306 232 V C 0.053 176.137 176.094 -0.016 0.000 1.209 232 V CA -0.264 62.057 62.300 0.036 0.000 1.023 232 V CB 1.113 32.962 31.823 0.044 0.000 1.059 232 V HN 1.260 nan 8.190 nan 0.000 0.435 233 T N -0.643 113.885 114.554 -0.043 0.000 2.860 233 T HA 0.346 4.691 4.350 -0.008 0.000 0.299 233 T C 1.172 175.714 174.700 -0.264 0.000 1.045 233 T CA 0.306 62.288 62.100 -0.196 0.000 1.071 233 T CB 1.258 69.924 68.868 -0.336 0.000 0.985 233 T HN 0.912 nan 8.240 nan 0.000 0.537 234 V N 2.550 122.230 119.914 -0.390 0.000 2.469 234 V HA -0.094 4.022 4.120 -0.008 0.000 0.251 234 V C 2.846 178.679 176.094 -0.435 0.000 1.064 234 V CA 2.321 64.410 62.300 -0.351 0.000 1.066 234 V CB -1.643 29.975 31.823 -0.342 0.000 0.667 234 V HN 1.139 nan 8.190 nan 0.000 0.461 235 G N -0.546 107.784 108.800 -0.783 0.000 2.459 235 G HA2 -0.327 3.628 3.960 -0.008 0.000 0.217 235 G HA3 -0.327 3.628 3.960 -0.008 0.000 0.217 235 G C 1.543 176.455 174.900 0.019 0.000 1.183 235 G CA 1.032 45.805 45.100 -0.546 0.000 0.776 235 G HN 0.577 nan 8.290 nan 0.000 0.552 236 E N -0.482 119.751 120.200 0.056 0.000 2.106 236 E HA -0.153 4.192 4.350 -0.008 0.000 0.192 236 E C 2.458 179.085 176.600 0.046 0.000 0.984 236 E CA 1.038 57.502 56.400 0.107 0.000 0.806 236 E CB -0.364 29.405 29.700 0.115 0.000 0.750 236 E HN 0.382 nan 8.360 nan 0.000 0.458 237 c N 0.426 119.025 118.600 -0.002 0.000 2.403 237 c HA -0.102 4.463 4.570 -0.008 0.000 0.277 237 c C 2.123 176.221 174.090 0.014 0.000 1.248 237 c CA 0.750 57.080 56.329 0.003 0.000 1.762 237 c CB -0.921 41.576 42.510 -0.022 0.000 2.014 237 c HN 0.483 nan 8.230 nan 0.000 0.486 238 L N 0.440 121.673 121.223 0.016 0.000 2.667 238 L HA 0.298 4.634 4.340 -0.008 0.000 0.232 238 L C 1.760 178.660 176.870 0.050 0.000 1.138 238 L CA 0.728 55.588 54.840 0.033 0.000 0.921 238 L CB -0.518 41.569 42.059 0.047 0.000 1.180 238 L HN 0.563 nan 8.230 nan 0.000 0.487 239 G N 0.609 109.449 108.800 0.066 0.000 2.147 239 G HA2 -0.288 3.667 3.960 -0.008 0.000 0.244 239 G HA3 -0.288 3.667 3.960 -0.008 0.000 0.244 239 G C -0.190 174.771 174.900 0.103 0.000 1.005 239 G CA 0.225 45.368 45.100 0.072 0.000 0.713 239 G HN 0.389 nan 8.290 nan 0.000 0.515 240 D N 0.695 121.200 120.400 0.174 0.000 2.373 240 D HA 0.643 5.278 4.640 -0.008 0.000 0.227 240 D C 0.777 177.270 176.300 0.322 0.000 1.091 240 D CA 0.602 54.756 54.000 0.256 0.000 0.840 240 D CB 0.751 41.759 40.800 0.346 0.000 1.060 240 D HN 0.710 nan 8.370 nan 0.000 0.502 241 A N 4.990 127.880 122.820 0.116 0.000 2.565 241 A HA 0.205 4.520 4.320 -0.008 0.000 0.237 241 A C -1.426 175.919 177.584 -0.398 0.000 1.053 241 A CA -0.666 51.331 52.037 -0.066 0.000 0.755 241 A CB 0.226 19.187 19.000 -0.066 0.000 0.980 241 A HN 0.543 nan 8.150 nan 0.000 0.506 242 P HA -0.169 nan 4.420 nan 0.000 0.222 242 P C 1.186 177.927 177.300 -0.932 0.000 1.147 242 P CA 1.388 63.400 63.100 -1.813 0.000 0.790 242 P CB 0.076 30.942 31.700 -1.391 0.000 0.780 243 E N 0.189 120.124 120.200 -0.442 0.000 2.401 243 E HA -0.180 4.165 4.350 -0.008 0.000 0.199 243 E C 0.637 177.188 176.600 -0.081 0.000 1.023 243 E CA 1.141 57.429 56.400 -0.188 0.000 0.859 243 E CB -1.287 28.349 29.700 -0.105 0.000 0.780 243 E HN 0.429 nan 8.360 nan 0.000 0.523 244 N N -0.521 118.131 118.700 -0.080 0.000 2.280 244 N HA 0.038 4.773 4.740 -0.008 0.000 0.192 244 N C 0.566 176.233 175.510 0.262 0.000 1.109 244 N CA -0.174 52.941 53.050 0.107 0.000 0.855 244 N CB 0.074 38.653 38.487 0.153 0.000 0.974 244 N HN 0.142 nan 8.380 nan 0.000 0.482 245 W N 0.276 121.542 121.300 -0.057 0.000 2.519 245 W HA 0.104 4.758 4.660 -0.009 0.000 0.266 245 W C -0.124 176.145 176.519 -0.417 0.000 1.253 245 W CA 0.102 57.299 57.345 -0.246 0.000 1.274 245 W CB -0.561 28.470 29.460 -0.715 0.000 1.114 245 W HN -0.025 nan 8.180 nan 0.000 0.596 246 Y N -0.220 120.298 120.300 0.364 0.000 2.545 246 Y HA 0.325 4.870 4.550 -0.007 0.000 0.348 246 Y C 0.339 176.341 175.900 0.171 0.000 1.002 246 Y CA -2.191 56.078 58.100 0.281 0.000 1.039 246 Y CB 0.812 39.431 38.460 0.265 0.000 1.271 246 Y HN -0.373 nan 8.280 nan 0.000 0.467 247 K N 1.266 121.855 120.400 0.314 0.000 2.336 247 K HA 0.399 4.714 4.320 -0.008 0.000 0.290 247 K C 0.527 177.220 176.600 0.154 0.000 1.067 247 K CA 0.174 56.574 56.287 0.189 0.000 0.962 247 K CB 0.784 33.374 32.500 0.149 0.000 1.008 247 K HN 0.851 nan 8.250 nan 0.000 0.467 248 A N 3.783 126.616 122.820 0.023 0.000 2.066 248 A HA -0.063 4.252 4.320 -0.008 0.000 0.218 248 A C 0.292 177.525 177.584 -0.586 0.000 1.157 248 A CA 0.853 52.744 52.037 -0.245 0.000 0.670 248 A CB -0.146 18.648 19.000 -0.344 0.000 0.804 248 A HN 0.681 nan 8.150 nan 0.000 0.453 249 H N -1.821 117.275 119.070 0.042 0.000 2.771 249 H HA 0.275 4.826 4.556 -0.007 0.000 0.361 249 H C -1.268 174.036 175.328 -0.040 0.000 1.108 249 H CA -0.953 55.088 56.048 -0.010 0.000 1.201 249 H CB 0.718 30.426 29.762 -0.090 0.000 1.681 249 H HN 0.399 nan 8.280 nan 0.000 0.534 250 H N 1.682 120.810 119.070 0.097 0.000 2.886 250 H HA 0.060 4.612 4.556 -0.007 0.000 0.329 250 H C -0.458 174.919 175.328 0.081 0.000 1.044 250 H CA 0.467 56.594 56.048 0.132 0.000 1.456 250 H CB 0.160 30.037 29.762 0.191 0.000 1.464 250 H HN 0.496 nan 8.280 nan 0.000 0.573 251 H N 3.741 122.708 119.070 -0.172 0.000 2.620 251 H HA 0.094 4.645 4.556 -0.008 0.000 0.313 251 H C 0.895 176.181 175.328 -0.070 0.000 1.075 251 H CA -0.024 55.996 56.048 -0.046 0.000 1.397 251 H CB 0.624 30.374 29.762 -0.020 0.000 1.446 251 H HN 0.850 nan 8.280 nan 0.000 0.493 252 H N 2.039 121.159 119.070 0.085 0.000 2.457 252 H HA -0.035 4.516 4.556 -0.009 0.000 0.294 252 H C 0.024 175.281 175.328 -0.119 0.000 1.064 252 H CA 0.405 56.471 56.048 0.029 0.000 1.330 252 H CB 0.462 30.261 29.762 0.062 0.000 1.395 252 H HN 0.590 nan 8.280 nan 0.000 0.541 253 H N -0.209 119.019 119.070 0.263 0.000 2.466 253 H HA 0.308 4.859 4.556 -0.007 0.000 0.338 253 H C -0.210 175.273 175.328 0.259 0.000 1.091 253 H CA -0.303 55.861 56.048 0.194 0.000 1.207 253 H CB 1.556 31.389 29.762 0.120 0.000 1.466 253 H HN 0.355 nan 8.280 nan 0.000 0.493 254 H N 0.000 119.122 119.070 0.087 0.000 2.539 254 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 254 H CA 0.000 56.067 56.048 0.031 0.000 1.023 254 H CB 0.000 29.774 29.762 0.020 0.000 1.292 254 H HN 0.000 nan 8.280 nan 0.000 0.496