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 2q60_1_D DATA FIRST_RESID 103 DATA SEQUENCE NPNDDMPVDK ILEAELISDX XXXXXXXXXX XXXXXXXXXX XXXAADRQLV DATA SEQUENCE TLVEWAKRIP HFSSLPLEDQ VILLRAGWNE LLIASFSHRS IDVKDSILLA DATA SEQUENCE SGLHVHRHSA HQAGVGPIFD RVLTELVSKM RDMMMDKTEL GCLRAVVLFN DATA SEQUENCE PDVKNPSDSA HIESLREKVY ASLEAYCRSK YPDQPGRFAK LLLRLPALRS DATA SEQUENCE IGLKCLEHLF FFKLIGDTPI D 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 103 N HA 0.000 nan 4.740 nan 0.000 0.220 103 N C 0.000 175.511 175.510 0.002 0.000 1.280 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 104 P HA 0.159 nan 4.420 nan 0.000 0.214 104 P C -0.068 177.235 177.300 0.005 0.000 1.144 104 P CA 0.969 64.071 63.100 0.004 0.000 0.884 104 P CB 0.307 32.014 31.700 0.012 0.000 0.784 105 N N -1.013 117.695 118.700 0.012 0.000 2.547 105 N HA 0.029 4.777 4.740 0.013 0.000 0.285 105 N C -0.003 175.516 175.510 0.016 0.000 1.600 105 N CA -0.151 52.906 53.050 0.012 0.000 0.872 105 N CB -0.540 37.959 38.487 0.020 0.000 1.412 105 N HN -0.184 nan 8.380 nan 0.000 0.489 106 D N 0.696 121.107 120.400 0.019 0.000 2.219 106 D HA -0.099 4.549 4.640 0.013 0.000 0.205 106 D C 0.687 177.020 176.300 0.056 0.000 0.970 106 D CA 0.967 54.984 54.000 0.029 0.000 0.851 106 D CB 0.301 41.115 40.800 0.023 0.000 0.943 106 D HN 0.367 nan 8.370 nan 0.000 0.488 107 D N -0.212 120.221 120.400 0.055 0.000 2.137 107 D HA -0.032 4.616 4.640 0.013 0.000 0.202 107 D C 0.783 177.152 176.300 0.116 0.000 0.970 107 D CA 0.543 54.608 54.000 0.109 0.000 0.837 107 D CB 0.167 40.999 40.800 0.052 0.000 0.981 107 D HN 0.150 nan 8.370 nan 0.000 0.475 108 M N 0.948 120.563 119.600 0.025 0.000 2.126 108 M HA 0.320 4.808 4.480 0.013 0.000 0.217 108 M C -2.833 173.449 176.300 -0.030 0.000 0.873 108 M CA -2.307 52.977 55.300 -0.026 0.000 0.707 108 M CB 1.918 34.508 32.600 -0.017 0.000 1.515 108 M HN -0.374 nan 8.290 nan 0.000 0.369 109 P HA 0.033 nan 4.420 nan 0.000 0.267 109 P C 1.174 178.450 177.300 -0.041 0.000 1.209 109 P CA -0.168 62.913 63.100 -0.032 0.000 0.763 109 P CB 0.515 32.192 31.700 -0.038 0.000 0.816 110 V N 0.754 120.653 119.914 -0.024 0.000 2.515 110 V HA -0.204 3.924 4.120 0.013 0.000 0.250 110 V C 2.064 178.118 176.094 -0.067 0.000 1.058 110 V CA 2.229 64.494 62.300 -0.059 0.000 1.064 110 V CB -2.111 29.663 31.823 -0.081 0.000 0.675 110 V HN 0.423 nan 8.190 nan 0.000 0.461 111 D N 1.088 121.469 120.400 -0.031 0.000 2.123 111 D HA -0.220 4.428 4.640 0.013 0.000 0.196 111 D C 2.331 178.610 176.300 -0.035 0.000 0.992 111 D CA 3.063 57.051 54.000 -0.021 0.000 0.833 111 D CB -0.697 nan 40.800 nan 0.000 0.954 111 D HN 0.785 nan 8.370 nan 0.000 0.455 112 K N 0.080 120.451 120.400 -0.049 0.000 2.097 112 K HA 0.172 4.501 4.320 0.013 0.000 0.205 112 K C 2.212 178.758 176.600 -0.089 0.000 1.050 112 K CA 1.186 57.432 56.287 -0.068 0.000 0.938 112 K CB -0.761 31.685 32.500 -0.090 0.000 0.718 112 K HN 0.641 nan 8.250 nan 0.000 0.442 113 I N 0.146 120.661 120.570 -0.093 0.000 2.439 113 I HA -0.115 4.063 4.170 0.013 0.000 0.251 113 I C 2.538 178.627 176.117 -0.046 0.000 1.139 113 I CA 0.701 61.943 61.300 -0.097 0.000 1.438 113 I CB -0.002 37.949 38.000 -0.081 0.000 1.085 113 I HN 0.269 nan 8.210 nan 0.000 0.427 114 L N 0.720 121.913 121.223 -0.050 0.000 2.056 114 L HA -0.216 4.132 4.340 0.013 0.000 0.207 114 L C 2.512 179.383 176.870 0.001 0.000 1.078 114 L CA 1.641 56.464 54.840 -0.029 0.000 0.749 114 L CB -0.188 41.849 42.059 -0.036 0.000 0.901 114 L HN 0.257 nan 8.230 nan 0.000 0.433 115 E N -0.212 119.982 120.200 -0.009 0.000 2.058 115 E HA -0.263 4.095 4.350 0.013 0.000 0.194 115 E C 2.180 178.792 176.600 0.020 0.000 0.997 115 E CA 1.183 57.585 56.400 0.002 0.000 0.801 115 E CB -0.218 29.475 29.700 -0.012 0.000 0.746 115 E HN 0.618 nan 8.360 nan 0.000 0.450 116 A N 1.737 124.558 122.820 0.001 0.000 1.892 116 A HA -0.270 4.059 4.320 0.013 0.000 0.218 116 A C 2.036 179.763 177.584 0.238 0.000 1.188 116 A CA 1.615 53.678 52.037 0.043 0.000 0.631 116 A CB -0.418 18.469 19.000 -0.188 0.000 0.822 116 A HN 0.118 nan 8.150 nan 0.000 0.447 117 E N -0.539 119.786 120.200 0.209 0.000 2.047 117 E HA -0.150 4.208 4.350 0.013 0.000 0.191 117 E C 2.523 179.167 176.600 0.073 0.000 0.987 117 E CA 1.465 57.949 56.400 0.140 0.000 0.799 117 E CB -1.032 28.700 29.700 0.053 0.000 0.752 117 E HN 0.590 nan 8.360 nan 0.000 0.449 118 L N 1.904 123.161 121.223 0.057 0.000 2.017 118 L HA -0.090 4.258 4.340 0.013 0.000 0.208 118 L C 2.737 179.635 176.870 0.046 0.000 1.073 118 L CA 2.337 57.203 54.840 0.043 0.000 0.745 118 L CB -1.931 40.149 42.059 0.035 0.000 0.894 118 L HN 0.340 nan 8.230 nan 0.000 0.432 119 I N -2.633 117.968 120.570 0.052 0.000 2.614 119 I HA -0.090 4.088 4.170 0.013 0.000 0.258 119 I C 1.626 177.777 176.117 0.056 0.000 1.189 119 I CA 1.285 62.615 61.300 0.049 0.000 1.462 119 I CB -0.506 37.520 38.000 0.044 0.000 1.092 119 I HN 0.263 nan 8.210 nan 0.000 0.442 120 S N 2.966 118.708 115.700 0.070 0.000 3.122 120 S HA 0.058 4.536 4.470 0.013 0.000 0.249 120 S C 0.220 174.837 174.600 0.027 0.000 1.334 120 S CA -0.428 57.804 58.200 0.054 0.000 1.251 120 S CB -1.244 61.991 63.200 0.058 0.000 1.034 120 S HN 0.622 nan 8.310 nan 0.000 0.478 147 A N 1.802 124.614 122.820 -0.013 0.000 2.260 147 A HA 0.484 4.812 4.320 0.013 0.000 0.208 147 A C 0.505 178.083 177.584 -0.011 0.000 1.588 147 A CA 1.190 53.221 52.037 -0.012 0.000 0.600 147 A CB -0.549 18.441 19.000 -0.017 0.000 1.142 147 A HN 1.467 nan 8.150 nan 0.000 0.494 148 D N -0.297 120.094 120.400 -0.015 0.000 3.278 148 D HA -0.094 4.554 4.640 0.013 0.000 0.233 148 D C 0.083 176.377 176.300 -0.011 0.000 1.149 148 D CA 1.435 55.426 54.000 -0.015 0.000 0.957 148 D CB -0.596 40.196 40.800 -0.012 0.000 0.913 148 D HN 0.734 nan 8.370 nan 0.000 0.409 149 R N 0.121 120.613 120.500 -0.013 0.000 2.741 149 R HA 0.733 5.081 4.340 0.013 0.000 0.274 149 R C -1.244 175.048 176.300 -0.014 0.000 1.029 149 R CA -0.721 55.374 56.100 -0.009 0.000 0.880 149 R CB 0.822 31.122 30.300 -0.000 0.000 1.264 149 R HN 0.077 nan 8.270 nan 0.000 0.465 150 Q N -0.299 119.495 119.800 -0.009 0.000 2.258 150 Q HA 0.085 4.433 4.340 0.013 0.000 0.235 150 Q C -1.975 174.012 176.000 -0.021 0.000 0.936 150 Q CA 0.720 56.516 55.803 -0.012 0.000 0.418 150 Q CB -0.849 27.878 28.738 -0.019 0.000 0.473 150 Q HN 0.827 nan 8.270 nan 0.000 0.326 151 L N 1.486 122.701 121.223 -0.013 0.000 2.508 151 L HA 0.447 4.795 4.340 0.013 0.000 0.276 151 L C -0.346 176.521 176.870 -0.005 0.000 1.456 151 L CA -0.451 54.380 54.840 -0.016 0.000 0.693 151 L CB -0.016 42.037 42.059 -0.010 0.000 0.965 151 L HN 0.455 nan 8.230 nan 0.000 0.517 152 V N -0.885 119.026 119.914 -0.005 0.000 2.377 152 V HA 0.438 4.566 4.120 0.013 0.000 0.254 152 V C 0.988 177.089 176.094 0.011 0.000 1.060 152 V CA 0.526 62.831 62.300 0.008 0.000 1.068 152 V CB -0.407 31.429 31.823 0.021 0.000 1.113 152 V HN 0.696 nan 8.190 nan 0.000 0.484 153 T N 3.634 118.201 114.554 0.021 0.000 3.579 153 T HA 0.356 4.714 4.350 0.013 0.000 0.328 153 T C 0.931 175.670 174.700 0.064 0.000 1.481 153 T CA -0.232 61.891 62.100 0.039 0.000 1.144 153 T CB 0.295 69.186 68.868 0.039 0.000 1.205 153 T HN 0.845 nan 8.240 nan 0.000 0.812 154 L N 0.075 121.337 121.223 0.065 0.000 2.622 154 L HA 0.144 4.492 4.340 0.013 0.000 0.233 154 L C 1.492 178.480 176.870 0.197 0.000 1.156 154 L CA 0.207 55.110 54.840 0.105 0.000 0.866 154 L CB -0.580 41.474 42.059 -0.009 0.000 0.980 154 L HN 0.316 nan 8.230 nan 0.000 0.448 155 V N 0.106 120.099 119.914 0.131 0.000 2.626 155 V HA -0.130 3.998 4.120 0.013 0.000 0.252 155 V C 2.623 178.783 176.094 0.110 0.000 1.067 155 V CA 1.426 63.800 62.300 0.124 0.000 1.081 155 V CB -0.581 31.306 31.823 0.108 0.000 0.686 155 V HN 0.476 nan 8.190 nan 0.000 0.468 156 E N -0.463 119.803 120.200 0.110 0.000 2.031 156 E HA -0.268 4.091 4.350 0.013 0.000 0.193 156 E C 1.877 178.530 176.600 0.089 0.000 0.994 156 E CA 1.763 58.218 56.400 0.091 0.000 0.800 156 E CB -0.404 29.348 29.700 0.086 0.000 0.752 156 E HN 0.810 nan 8.360 nan 0.000 0.447 157 W N 2.034 123.293 121.300 -0.068 0.000 2.321 157 W HA -0.255 4.412 4.660 0.012 0.000 0.306 157 W C 2.394 178.802 176.519 -0.185 0.000 1.217 157 W CA 2.642 59.923 57.345 -0.107 0.000 1.257 157 W CB -0.326 29.068 29.460 -0.109 0.000 1.145 157 W HN 0.075 nan 8.180 nan 0.000 0.509 158 A N 0.940 123.647 122.820 -0.188 0.000 1.908 158 A HA -0.216 4.112 4.320 0.013 0.000 0.218 158 A C 2.030 179.230 177.584 -0.640 0.000 1.181 158 A CA 3.395 54.964 52.037 -0.780 0.000 0.627 158 A CB -1.589 17.009 19.000 -0.671 0.000 0.818 158 A HN 0.349 nan 8.150 nan 0.000 0.445 159 K N -0.219 120.088 120.400 -0.155 0.000 2.097 159 K HA -0.144 4.184 4.320 0.013 0.000 0.206 159 K C 1.974 178.529 176.600 -0.074 0.000 1.049 159 K CA 1.681 57.994 56.287 0.043 0.000 0.933 159 K CB -0.662 nan 32.500 nan 0.000 0.717 159 K HN 0.497 nan 8.250 nan 0.000 0.442 160 R N 0.071 120.447 120.500 -0.207 0.000 2.148 160 R HA 0.066 4.414 4.340 0.013 0.000 0.227 160 R C 0.794 176.918 176.300 -0.295 0.000 1.103 160 R CA 0.233 56.201 56.100 -0.220 0.000 0.983 160 R CB -0.662 29.501 30.300 -0.228 0.000 0.874 160 R HN 0.387 nan 8.270 nan 0.000 0.451 161 I N 4.255 124.536 120.570 -0.481 0.000 2.664 161 I HA 0.038 4.216 4.170 0.013 0.000 0.284 161 I C -2.001 174.031 176.117 -0.141 0.000 1.154 161 I CA -3.162 57.888 61.300 -0.417 0.000 1.402 161 I CB -0.382 37.214 38.000 -0.674 0.000 1.395 161 I HN -0.246 nan 8.210 nan 0.000 0.545 162 P HA -0.066 nan 4.420 nan 0.000 0.260 162 P C 0.022 177.199 177.300 -0.206 0.000 1.172 162 P CA 0.701 63.608 63.100 -0.323 0.000 0.760 162 P CB 0.005 31.422 31.700 -0.472 0.000 0.773 163 H N 0.242 119.367 119.070 0.092 0.000 2.899 163 H HA -0.203 4.361 4.556 0.013 0.000 0.282 163 H C 0.743 176.166 175.328 0.158 0.000 1.198 163 H CA 0.473 56.571 56.048 0.083 0.000 1.140 163 H CB -2.367 27.407 29.762 0.020 0.000 1.317 163 H HN 0.459 nan 8.280 nan 0.000 0.375 164 F N 1.405 121.451 119.950 0.159 0.000 2.187 164 F HA -0.019 4.516 4.527 0.013 0.000 0.295 164 F C 2.059 177.931 175.800 0.119 0.000 1.091 164 F CA 1.581 59.690 58.000 0.182 0.000 1.308 164 F CB 0.076 39.110 39.000 0.057 0.000 1.030 164 F HN 0.088 nan 8.300 nan 0.000 0.487 165 S N 0.016 115.759 115.700 0.071 0.000 2.515 165 S HA -0.050 4.428 4.470 0.013 0.000 0.231 165 S C 2.304 176.889 174.600 -0.024 0.000 0.987 165 S CA 0.841 59.022 58.200 -0.032 0.000 0.936 165 S CB -0.794 62.441 63.200 0.060 0.000 0.766 165 S HN 0.595 nan 8.310 nan 0.000 0.528 166 S N 1.148 116.870 115.700 0.037 0.000 2.423 166 S HA 0.155 4.633 4.470 0.013 0.000 0.231 166 S C 0.804 175.439 174.600 0.058 0.000 1.014 166 S CA 0.729 58.959 58.200 0.051 0.000 0.965 166 S CB -0.509 62.745 63.200 0.089 0.000 0.785 166 S HN 0.330 nan 8.310 nan 0.000 0.495 167 L N 1.564 122.783 121.223 -0.007 0.000 2.452 167 L HA 0.262 4.610 4.340 0.013 0.000 0.267 167 L C -2.234 174.603 176.870 -0.055 0.000 1.188 167 L CA -1.981 52.852 54.840 -0.011 0.000 0.821 167 L CB 0.161 42.127 42.059 -0.156 0.000 1.102 167 L HN 0.012 nan 8.230 nan 0.000 0.470 168 P HA -0.057 nan 4.420 nan 0.000 0.267 168 P C 0.727 177.994 177.300 -0.056 0.000 1.201 168 P CA 0.007 63.092 63.100 -0.025 0.000 0.775 168 P CB 0.590 32.291 31.700 0.001 0.000 0.854 169 L N 1.786 122.984 121.223 -0.041 0.000 2.083 169 L HA -0.258 4.090 4.340 0.013 0.000 0.209 169 L C 2.589 179.446 176.870 -0.021 0.000 1.083 169 L CA 2.363 57.180 54.840 -0.038 0.000 0.752 169 L CB -0.798 41.251 42.059 -0.017 0.000 0.899 169 L HN 0.501 nan 8.230 nan 0.000 0.433 170 E N -0.231 119.965 120.200 -0.007 0.000 2.051 170 E HA -0.298 4.060 4.350 0.013 0.000 0.192 170 E C 1.724 178.334 176.600 0.017 0.000 0.991 170 E CA 1.691 58.097 56.400 0.010 0.000 0.799 170 E CB -0.802 nan 29.700 nan 0.000 0.748 170 E HN 0.524 nan 8.360 nan 0.000 0.449 171 D N -0.345 120.060 120.400 0.007 0.000 2.218 171 D HA -0.121 4.527 4.640 0.013 0.000 0.204 171 D C 2.023 178.323 176.300 0.000 0.000 0.976 171 D CA 1.321 55.331 54.000 0.018 0.000 0.853 171 D CB -0.303 40.507 40.800 0.017 0.000 0.939 171 D HN 0.581 nan 8.370 nan 0.000 0.481 172 Q N -0.007 119.749 119.800 -0.073 0.000 2.124 172 Q HA -0.104 4.244 4.340 0.013 0.000 0.202 172 Q C 1.945 178.000 176.000 0.091 0.000 0.977 172 Q CA 0.960 56.684 55.803 -0.132 0.000 0.850 172 Q CB 0.278 28.884 28.738 -0.220 0.000 0.901 172 Q HN 0.142 nan 8.270 nan 0.000 0.429 173 V N 0.141 120.099 119.914 0.073 0.000 2.407 173 V HA -0.203 3.925 4.120 0.013 0.000 0.245 173 V C 2.103 178.269 176.094 0.119 0.000 1.041 173 V CA 1.279 63.640 62.300 0.101 0.000 1.040 173 V CB -0.440 31.422 31.823 0.064 0.000 0.671 173 V HN 0.369 nan 8.190 nan 0.000 0.455 174 I N -0.061 120.569 120.570 0.099 0.000 2.248 174 I HA -0.282 3.896 4.170 0.013 0.000 0.248 174 I C 2.318 178.518 176.117 0.138 0.000 1.107 174 I CA 1.711 63.075 61.300 0.105 0.000 1.373 174 I CB -0.259 37.790 38.000 0.083 0.000 1.055 174 I HN 0.273 nan 8.210 nan 0.000 0.418 175 L N -0.324 121.002 121.223 0.171 0.000 2.095 175 L HA -0.155 4.193 4.340 0.013 0.000 0.204 175 L C 2.427 179.425 176.870 0.214 0.000 1.080 175 L CA 1.041 56.005 54.840 0.205 0.000 0.759 175 L CB -0.337 41.895 42.059 0.289 0.000 0.914 175 L HN 0.237 nan 8.230 nan 0.000 0.439 176 L N -0.694 120.677 121.223 0.248 0.000 2.156 176 L HA -0.132 4.216 4.340 0.013 0.000 0.208 176 L C 2.688 179.732 176.870 0.289 0.000 1.095 176 L CA 1.050 56.037 54.840 0.244 0.000 0.770 176 L CB -0.311 41.889 42.059 0.236 0.000 0.914 176 L HN 0.147 nan 8.230 nan 0.000 0.439 177 R N -0.454 120.198 120.500 0.253 0.000 2.148 177 R HA -0.043 4.305 4.340 0.013 0.000 0.223 177 R C 2.355 178.878 176.300 0.372 0.000 1.088 177 R CA 1.037 57.329 56.100 0.320 0.000 0.985 177 R CB -0.269 30.143 30.300 0.186 0.000 0.880 177 R HN 0.330 nan 8.270 nan 0.000 0.451 178 A N 0.081 123.034 122.820 0.222 0.000 1.874 178 A HA 0.016 4.344 4.320 0.013 0.000 0.214 178 A C 2.182 179.795 177.584 0.049 0.000 1.189 178 A CA 1.489 53.602 52.037 0.127 0.000 0.615 178 A CB -0.619 18.439 19.000 0.097 0.000 0.830 178 A HN 0.422 nan 8.150 nan 0.000 0.443 179 G N -0.916 107.932 108.800 0.082 0.000 2.744 179 G HA2 -0.040 3.928 3.960 0.013 0.000 0.211 179 G HA3 -0.040 3.928 3.960 0.013 0.000 0.211 179 G C 1.387 176.256 174.900 -0.051 0.000 1.146 179 G CA 0.607 45.704 45.100 -0.004 0.000 0.787 179 G HN 0.780 nan 8.290 nan 0.000 0.534 180 W N 3.279 124.584 121.300 0.008 0.000 2.305 180 W HA -0.306 4.362 4.660 0.014 0.000 0.308 180 W C 1.632 178.139 176.519 -0.021 0.000 1.226 180 W CA 1.317 58.658 57.345 -0.008 0.000 1.253 180 W CB -1.042 28.428 29.460 0.018 0.000 1.146 180 W HN 0.468 nan 8.180 nan 0.000 0.507 181 N N 0.479 118.490 118.700 -1.148 0.000 2.188 181 N HA -0.208 4.540 4.740 0.013 0.000 0.184 181 N C 1.679 176.899 175.510 -0.484 0.000 1.018 181 N CA 1.852 54.230 53.050 -1.121 0.000 0.858 181 N CB -0.833 36.813 38.487 -1.402 0.000 0.989 181 N HN 0.322 nan 8.380 nan 0.000 0.426 182 E N 0.447 120.423 120.200 -0.372 0.000 2.076 182 E HA -0.035 4.323 4.350 0.013 0.000 0.190 182 E C 2.041 178.523 176.600 -0.197 0.000 0.979 182 E CA 0.685 56.941 56.400 -0.240 0.000 0.807 182 E CB -0.059 29.529 29.700 -0.187 0.000 0.761 182 E HN 0.382 nan 8.360 nan 0.000 0.454 183 L N 0.515 121.627 121.223 -0.185 0.000 1.989 183 L HA -0.253 4.095 4.340 0.013 0.000 0.211 183 L C 2.682 179.406 176.870 -0.244 0.000 1.071 183 L CA 0.958 55.660 54.840 -0.231 0.000 0.749 183 L CB -0.752 41.175 42.059 -0.221 0.000 0.890 183 L HN 0.119 nan 8.230 nan 0.000 0.431 184 L N -0.552 120.582 121.223 -0.149 0.000 2.046 184 L HA -0.171 4.177 4.340 0.013 0.000 0.208 184 L C 2.365 179.174 176.870 -0.102 0.000 1.077 184 L CA 1.667 56.449 54.840 -0.097 0.000 0.747 184 L CB -0.830 41.258 42.059 0.049 0.000 0.896 184 L HN 0.372 nan 8.230 nan 0.000 0.432 185 I N -0.604 119.895 120.570 -0.119 0.000 2.614 185 I HA -0.185 3.993 4.170 0.013 0.000 0.258 185 I C 2.492 178.537 176.117 -0.120 0.000 1.189 185 I CA 1.115 62.345 61.300 -0.116 0.000 1.462 185 I CB -0.178 37.728 38.000 -0.156 0.000 1.092 185 I HN 0.286 nan 8.210 nan 0.000 0.442 186 A N -0.377 122.362 122.820 -0.135 0.000 1.929 186 A HA -0.137 4.191 4.320 0.013 0.000 0.216 186 A C 2.376 179.904 177.584 -0.093 0.000 1.176 186 A CA 1.774 53.741 52.037 -0.117 0.000 0.628 186 A CB -0.614 18.305 19.000 -0.135 0.000 0.816 186 A HN 0.463 nan 8.150 nan 0.000 0.444 187 S N -1.109 114.513 115.700 -0.130 0.000 2.368 187 S HA -0.079 4.399 4.470 0.013 0.000 0.224 187 S C 1.957 176.536 174.600 -0.035 0.000 1.029 187 S CA 1.631 59.765 58.200 -0.110 0.000 0.988 187 S CB -1.025 62.071 63.200 -0.173 0.000 0.838 187 S HN 0.851 nan 8.310 nan 0.000 0.462 188 F N 1.670 121.593 119.950 -0.044 0.000 2.171 188 F HA -0.081 4.454 4.527 0.013 0.000 0.300 188 F C 2.806 178.583 175.800 -0.039 0.000 1.090 188 F CA 1.584 59.567 58.000 -0.028 0.000 1.293 188 F CB -1.573 37.411 39.000 -0.027 0.000 1.013 188 F HN 0.369 nan 8.300 nan 0.000 0.486 189 S N -1.862 113.806 115.700 -0.053 0.000 2.383 189 S HA -0.147 4.331 4.470 0.013 0.000 0.227 189 S C 1.808 176.391 174.600 -0.029 0.000 1.026 189 S CA 1.360 59.520 58.200 -0.068 0.000 0.981 189 S CB -0.811 62.341 63.200 -0.080 0.000 0.818 189 S HN 0.876 nan 8.310 nan 0.000 0.472 190 H N 1.192 120.216 119.070 -0.076 0.000 2.495 190 H HA 0.179 4.742 4.556 0.013 0.000 0.287 190 H C 2.184 177.490 175.328 -0.037 0.000 1.033 190 H CA 1.005 57.020 56.048 -0.055 0.000 1.307 190 H CB 0.171 29.899 29.762 -0.056 0.000 1.401 190 H HN 0.169 nan 8.280 nan 0.000 0.555 191 R N -0.641 119.888 120.500 0.048 0.000 2.119 191 R HA 0.058 4.406 4.340 0.013 0.000 0.222 191 R C 1.198 177.485 176.300 -0.021 0.000 1.088 191 R CA 1.060 57.173 56.100 0.022 0.000 0.984 191 R CB 0.262 30.584 30.300 0.036 0.000 0.884 191 R HN 0.151 nan 8.270 nan 0.000 0.447 192 S N 1.930 117.606 115.700 -0.041 0.000 2.840 192 S HA 0.030 4.508 4.470 0.013 0.000 0.235 192 S C 1.567 176.132 174.600 -0.058 0.000 0.968 192 S CA 0.045 58.219 58.200 -0.043 0.000 1.026 192 S CB -0.126 63.032 63.200 -0.070 0.000 0.788 192 S HN 0.317 nan 8.310 nan 0.000 0.487 193 I N -0.194 120.325 120.570 -0.084 0.000 3.059 193 I HA 0.093 4.271 4.170 0.013 0.000 0.270 193 I C 0.783 176.872 176.117 -0.046 0.000 1.238 193 I CA 0.991 62.236 61.300 -0.092 0.000 1.478 193 I CB -1.487 36.415 38.000 -0.164 0.000 1.097 193 I HN 0.214 nan 8.210 nan 0.000 0.455 194 D N 2.074 122.462 120.400 -0.020 0.000 2.587 194 D HA 0.544 5.192 4.640 0.013 0.000 0.233 194 D C 0.342 176.667 176.300 0.041 0.000 1.213 194 D CA 0.496 54.501 54.000 0.008 0.000 0.827 194 D CB -0.434 nan 40.800 nan 0.000 1.006 194 D HN 0.352 nan 8.370 nan 0.000 0.490 195 V N -4.320 115.622 119.914 0.047 0.000 2.739 195 V HA 0.781 4.909 4.120 0.013 0.000 0.293 195 V C -0.176 175.968 176.094 0.082 0.000 1.199 195 V CA -1.514 60.845 62.300 0.099 0.000 0.931 195 V CB -0.064 31.856 31.823 0.161 0.000 1.052 195 V HN 0.404 nan 8.190 nan 0.000 0.441 196 K N 1.316 121.775 120.400 0.098 0.000 2.298 196 K HA 0.512 4.840 4.320 0.013 0.000 0.280 196 K C 0.532 177.198 176.600 0.110 0.000 1.032 196 K CA 0.357 56.691 56.287 0.078 0.000 0.958 196 K CB -0.036 nan 32.500 nan 0.000 0.978 196 K HN 1.117 nan 8.250 nan 0.000 0.472 197 D N 0.277 120.703 120.400 0.044 0.000 2.708 197 D HA -0.149 4.499 4.640 0.013 0.000 0.236 197 D C -0.592 175.676 176.300 -0.053 0.000 1.146 197 D CA 1.820 55.815 54.000 -0.009 0.000 0.662 197 D CB -1.740 39.053 40.800 -0.013 0.000 1.059 197 D HN 1.041 nan 8.370 nan 0.000 0.428 198 S N -3.022 112.695 115.700 0.028 0.000 2.584 198 S HA 0.597 5.075 4.470 0.013 0.000 0.280 198 S C -0.076 174.504 174.600 -0.034 0.000 1.162 198 S CA -0.519 57.705 58.200 0.041 0.000 0.951 198 S CB 1.246 64.452 63.200 0.011 0.000 1.108 198 S HN 0.585 nan 8.310 nan 0.000 0.464 199 I N 1.681 122.268 120.570 0.028 0.000 2.281 199 I HA 0.825 5.003 4.170 0.013 0.000 0.293 199 I C 0.759 176.868 176.117 -0.014 0.000 1.085 199 I CA -0.790 60.467 61.300 -0.072 0.000 1.257 199 I CB -0.337 37.525 38.000 -0.230 0.000 1.430 199 I HN 1.295 nan 8.210 nan 0.000 0.489 200 L N 5.294 126.500 121.223 -0.029 0.000 2.418 200 L HA 0.821 5.169 4.340 0.013 0.000 0.274 200 L C 0.789 177.684 176.870 0.041 0.000 1.135 200 L CA 0.229 55.082 54.840 0.021 0.000 0.870 200 L CB -0.454 nan 42.059 nan 0.000 1.154 200 L HN 2.048 nan 8.230 nan 0.000 0.462 201 L N 2.684 123.946 121.223 0.064 0.000 2.474 201 L HA 0.707 5.055 4.340 0.013 0.000 0.259 201 L C 1.812 178.714 176.870 0.053 0.000 1.232 201 L CA 0.396 55.275 54.840 0.064 0.000 0.821 201 L CB -0.504 nan 42.059 nan 0.000 1.108 201 L HN 1.707 nan 8.230 nan 0.000 0.495 202 A N 0.274 123.122 122.820 0.046 0.000 1.970 202 A HA 0.279 4.607 4.320 0.013 0.000 0.216 202 A C 2.520 180.126 177.584 0.038 0.000 1.170 202 A CA 1.770 53.829 52.037 0.035 0.000 0.645 202 A CB -0.873 18.143 19.000 0.026 0.000 0.816 202 A HN 2.022 nan 8.150 nan 0.000 0.447 203 S N -1.349 114.376 115.700 0.043 0.000 2.607 203 S HA 0.375 4.853 4.470 0.013 0.000 0.224 203 S C 1.483 176.109 174.600 0.043 0.000 0.969 203 S CA 1.137 59.361 58.200 0.040 0.000 0.927 203 S CB -0.444 nan 63.200 nan 0.000 0.772 203 S HN 1.859 nan 8.310 nan 0.000 0.533 204 G N -0.542 108.289 108.800 0.051 0.000 2.168 204 G HA2 -0.092 3.876 3.960 0.013 0.000 0.197 204 G HA3 -0.092 3.876 3.960 0.013 0.000 0.197 204 G C -0.023 174.923 174.900 0.076 0.000 0.997 204 G CA 0.019 45.153 45.100 0.057 0.000 0.658 204 G HN 0.341 nan 8.290 nan 0.000 0.513 205 L N 0.523 121.797 121.223 0.085 0.000 2.490 205 L HA 0.726 5.074 4.340 0.013 0.000 0.245 205 L C 0.751 177.725 176.870 0.174 0.000 1.185 205 L CA -0.594 54.313 54.840 0.111 0.000 0.813 205 L CB 0.546 42.660 42.059 0.093 0.000 1.233 205 L HN 0.309 nan 8.230 nan 0.000 0.489 206 H N 0.085 119.200 119.070 0.074 0.000 3.275 206 H HA 0.410 4.974 4.556 0.014 0.000 0.326 206 H C -1.991 173.410 175.328 0.122 0.000 1.096 206 H CA -0.433 55.674 56.048 0.098 0.000 1.579 206 H CB 1.066 30.876 29.762 0.079 0.000 1.834 206 H HN 0.247 nan 8.280 nan 0.000 0.510 207 V N 5.474 125.351 119.914 -0.061 0.000 2.370 207 V HA 0.165 4.293 4.120 0.013 0.000 0.279 207 V C 0.362 176.453 176.094 -0.005 0.000 1.029 207 V CA -0.641 61.671 62.300 0.021 0.000 0.870 207 V CB 1.061 32.937 31.823 0.088 0.000 0.984 207 V HN 0.705 nan 8.190 nan 0.000 0.451 208 H N 3.537 122.565 119.070 -0.070 0.000 2.482 208 H HA 0.391 4.955 4.556 0.014 0.000 0.344 208 H C 1.181 176.465 175.328 -0.074 0.000 1.151 208 H CA -0.266 55.787 56.048 0.010 0.000 1.300 208 H CB 1.096 30.933 29.762 0.125 0.000 1.494 208 H HN 0.582 nan 8.280 nan 0.000 0.542 209 R N 1.496 121.718 120.500 -0.462 0.000 2.097 209 R HA -0.277 4.071 4.340 0.013 0.000 0.236 209 R C 1.495 177.722 176.300 -0.123 0.000 1.135 209 R CA 2.260 58.247 56.100 -0.189 0.000 0.934 209 R CB -0.620 29.567 30.300 -0.188 0.000 0.846 209 R HN 0.849 nan 8.270 nan 0.000 0.431 210 H N -0.126 118.843 119.070 -0.168 0.000 2.390 210 H HA -0.092 4.472 4.556 0.013 0.000 0.298 210 H C 2.238 177.573 175.328 0.011 0.000 1.106 210 H CA 2.119 58.145 56.048 -0.037 0.000 1.297 210 H CB -0.189 29.649 29.762 0.126 0.000 1.375 210 H HN 0.223 nan 8.280 nan 0.000 0.509 211 S N -0.919 114.803 115.700 0.036 0.000 2.345 211 S HA -0.093 4.385 4.470 0.013 0.000 0.220 211 S C 2.348 176.845 174.600 -0.171 0.000 1.031 211 S CA 1.010 59.178 58.200 -0.053 0.000 0.996 211 S CB -0.626 62.574 63.200 0.000 0.000 0.882 211 S HN 0.609 nan 8.310 nan 0.000 0.445 212 A N -0.016 122.603 122.820 -0.335 0.000 2.066 212 A HA -0.007 4.321 4.320 0.013 0.000 0.218 212 A C 1.710 179.148 177.584 -0.243 0.000 1.157 212 A CA 1.513 53.306 52.037 -0.405 0.000 0.670 212 A CB -0.880 17.561 19.000 -0.933 0.000 0.804 212 A HN 0.680 nan 8.150 nan 0.000 0.453 213 H N -1.139 117.767 119.070 -0.274 0.000 2.357 213 H HA 0.011 4.575 4.556 0.013 0.000 0.301 213 H C 2.768 177.987 175.328 -0.181 0.000 1.082 213 H CA 2.337 58.274 56.048 -0.185 0.000 1.342 213 H CB -0.301 29.356 29.762 -0.176 0.000 1.389 213 H HN 0.604 nan 8.280 nan 0.000 0.511 214 Q N 0.679 120.414 119.800 -0.108 0.000 2.167 214 Q HA 0.132 4.480 4.340 0.013 0.000 0.202 214 Q C 2.440 178.385 176.000 -0.091 0.000 0.970 214 Q CA 1.266 56.999 55.803 -0.117 0.000 0.855 214 Q CB -0.918 nan 28.738 nan 0.000 0.911 214 Q HN 0.605 nan 8.270 nan 0.000 0.438 215 A N -0.919 121.837 122.820 -0.108 0.000 2.172 215 A HA 0.400 4.728 4.320 0.013 0.000 0.216 215 A C 2.192 179.719 177.584 -0.095 0.000 1.154 215 A CA 1.549 53.525 52.037 -0.102 0.000 0.701 215 A CB -0.365 nan 19.000 nan 0.000 0.789 215 A HN 1.698 nan 8.150 nan 0.000 0.465 216 G N -2.249 106.492 108.800 -0.098 0.000 2.218 216 G HA2 -0.179 3.789 3.960 0.013 0.000 0.216 216 G HA3 -0.179 3.789 3.960 0.013 0.000 0.216 216 G C 0.564 175.410 174.900 -0.091 0.000 0.994 216 G CA 0.480 45.531 45.100 -0.082 0.000 0.637 216 G HN 1.642 nan 8.290 nan 0.000 0.505 217 V N -0.794 119.056 119.914 -0.106 0.000 2.776 217 V HA 0.787 4.915 4.120 0.013 0.000 0.332 217 V C 1.414 177.425 176.094 -0.138 0.000 1.201 217 V CA 0.779 63.056 62.300 -0.038 0.000 1.401 217 V CB -0.071 31.806 31.823 0.090 0.000 1.552 217 V HN 0.728 nan 8.190 nan 0.000 0.605 218 G N 2.070 110.646 108.800 -0.374 0.000 2.456 218 G HA2 0.054 4.022 3.960 0.013 0.000 0.213 218 G HA3 0.054 4.022 3.960 0.013 0.000 0.213 218 G C -0.274 174.291 174.900 -0.558 0.000 1.215 218 G CA 0.942 45.433 45.100 -1.014 0.000 0.805 218 G HN 0.615 nan 8.290 nan 0.000 0.537 219 P HA -0.129 nan 4.420 nan 0.000 0.216 219 P C 1.901 179.166 177.300 -0.058 0.000 1.154 219 P CA 0.697 63.736 63.100 -0.102 0.000 0.865 219 P CB -0.037 31.618 31.700 -0.076 0.000 0.789 220 I N -1.886 118.649 120.570 -0.058 0.000 2.286 220 I HA -0.202 3.976 4.170 0.013 0.000 0.248 220 I C 2.044 178.155 176.117 -0.010 0.000 1.115 220 I CA 1.267 62.529 61.300 -0.063 0.000 1.392 220 I CB -0.924 37.013 38.000 -0.104 0.000 1.065 220 I HN -0.196 nan 8.210 nan 0.000 0.418 221 F N 1.151 121.043 119.950 -0.098 0.000 2.186 221 F HA -0.203 4.332 4.527 0.014 0.000 0.299 221 F C 2.270 178.053 175.800 -0.029 0.000 1.090 221 F CA 1.770 59.739 58.000 -0.053 0.000 1.307 221 F CB -0.310 38.667 39.000 -0.038 0.000 1.019 221 F HN 0.146 nan 8.300 nan 0.000 0.489 222 D N -0.177 120.309 120.400 0.144 0.000 2.117 222 D HA -0.146 4.502 4.640 0.013 0.000 0.197 222 D C 2.394 178.675 176.300 -0.033 0.000 0.987 222 D CA 1.072 55.122 54.000 0.082 0.000 0.829 222 D CB -0.316 40.558 40.800 0.124 0.000 0.961 222 D HN 0.320 nan 8.370 nan 0.000 0.460 223 R N 0.461 120.926 120.500 -0.057 0.000 2.081 223 R HA -0.074 4.274 4.340 0.013 0.000 0.235 223 R C 2.447 178.667 176.300 -0.134 0.000 1.131 223 R CA 0.712 56.758 56.100 -0.091 0.000 0.960 223 R CB -0.443 29.797 30.300 -0.099 0.000 0.856 223 R HN 0.090 nan 8.270 nan 0.000 0.436 224 V N 1.411 121.213 119.914 -0.187 0.000 2.490 224 V HA -0.227 3.901 4.120 0.013 0.000 0.250 224 V C 2.833 178.777 176.094 -0.249 0.000 1.061 224 V CA 2.026 64.182 62.300 -0.241 0.000 1.064 224 V CB -0.875 30.751 31.823 -0.329 0.000 0.670 224 V HN 0.392 nan 8.190 nan 0.000 0.461 225 L N 0.400 121.466 121.223 -0.261 0.000 2.044 225 L HA -0.073 4.275 4.340 0.013 0.000 0.205 225 L C 2.657 179.453 176.870 -0.123 0.000 1.075 225 L CA 2.725 57.439 54.840 -0.210 0.000 0.747 225 L CB -2.001 nan 42.059 nan 0.000 0.903 225 L HN 0.607 nan 8.230 nan 0.000 0.435 226 T N -4.766 109.732 114.554 -0.094 0.000 3.044 226 T HA 0.001 4.359 4.350 0.013 0.000 0.255 226 T C 1.631 176.289 174.700 -0.070 0.000 1.073 226 T CA 1.045 63.106 62.100 -0.066 0.000 1.125 226 T CB -0.048 68.794 68.868 -0.044 0.000 0.908 226 T HN 0.704 nan 8.240 nan 0.000 0.480 227 E N 0.480 120.629 120.200 -0.084 0.000 2.251 227 E HA 0.302 4.660 4.350 0.013 0.000 0.194 227 E C 1.812 178.361 176.600 -0.086 0.000 0.964 227 E CA 0.236 56.588 56.400 -0.080 0.000 0.868 227 E CB 0.234 29.883 29.700 -0.084 0.000 0.828 227 E HN 0.402 nan 8.360 nan 0.000 0.481 228 L N -0.140 121.022 121.223 -0.100 0.000 2.379 228 L HA 0.042 4.390 4.340 0.013 0.000 0.190 228 L C 2.318 179.133 176.870 -0.091 0.000 1.111 228 L CA 0.173 54.956 54.840 -0.095 0.000 0.820 228 L CB -0.346 41.646 42.059 -0.110 0.000 1.046 228 L HN -0.051 nan 8.230 nan 0.000 0.485 229 V N -0.222 119.625 119.914 -0.112 0.000 2.233 229 V HA -0.325 3.803 4.120 0.013 0.000 0.247 229 V C 2.777 178.816 176.094 -0.090 0.000 1.050 229 V CA 2.318 64.552 62.300 -0.109 0.000 1.010 229 V CB -0.519 31.222 31.823 -0.135 0.000 0.637 229 V HN 0.521 nan 8.190 nan 0.000 0.444 230 S N -0.524 115.126 115.700 -0.082 0.000 2.365 230 S HA -0.273 4.205 4.470 0.013 0.000 0.225 230 S C 1.996 176.561 174.600 -0.058 0.000 1.039 230 S CA 2.004 60.166 58.200 -0.063 0.000 1.033 230 S CB -0.271 62.896 63.200 -0.055 0.000 0.887 230 S HN 0.640 nan 8.310 nan 0.000 0.447 231 K N -0.086 120.277 120.400 -0.061 0.000 2.305 231 K HA 0.154 4.482 4.320 0.013 0.000 0.199 231 K C 2.173 178.740 176.600 -0.055 0.000 1.047 231 K CA 0.786 57.040 56.287 -0.055 0.000 0.976 231 K CB -0.189 32.277 32.500 -0.056 0.000 0.765 231 K HN 0.446 nan 8.250 nan 0.000 0.474 232 M N 0.410 119.974 119.600 -0.060 0.000 2.229 232 M HA -0.131 4.358 4.480 0.013 0.000 0.264 232 M C 2.355 178.611 176.300 -0.074 0.000 1.063 232 M CA 1.383 56.649 55.300 -0.057 0.000 1.114 232 M CB -0.046 32.518 32.600 -0.060 0.000 1.387 232 M HN 0.074 nan 8.290 nan 0.000 0.420 233 R N 0.231 120.685 120.500 -0.077 0.000 2.080 233 R HA -0.101 4.247 4.340 0.013 0.000 0.222 233 R C 0.984 177.257 176.300 -0.045 0.000 1.107 233 R CA 1.437 57.495 56.100 -0.068 0.000 0.980 233 R CB -0.007 30.255 30.300 -0.064 0.000 0.879 233 R HN 0.205 nan 8.270 nan 0.000 0.439 234 D N 0.854 121.229 120.400 -0.042 0.000 2.310 234 D HA -0.130 4.518 4.640 0.013 0.000 0.212 234 D C 1.395 177.675 176.300 -0.033 0.000 0.965 234 D CA 1.258 55.239 54.000 -0.032 0.000 0.879 234 D CB 0.138 40.919 40.800 -0.031 0.000 0.921 234 D HN 0.489 nan 8.370 nan 0.000 0.510 235 M N -2.627 116.946 119.600 -0.045 0.000 2.405 235 M HA 0.375 4.863 4.480 0.013 0.000 0.292 235 M C 0.138 176.398 176.300 -0.067 0.000 1.111 235 M CA -0.303 54.961 55.300 -0.061 0.000 0.979 235 M CB 0.343 32.896 32.600 -0.079 0.000 1.426 235 M HN -0.299 nan 8.290 nan 0.000 0.509 236 M N 2.250 121.828 119.600 -0.036 0.000 2.460 236 M HA -0.174 4.314 4.480 0.013 0.000 0.182 236 M C -0.166 176.138 176.300 0.007 0.000 0.903 236 M CA 0.770 56.065 55.300 -0.009 0.000 0.555 236 M CB -0.785 31.836 32.600 0.036 0.000 1.106 236 M HN 0.731 nan 8.290 nan 0.000 0.867 237 M N 2.214 121.817 119.600 0.006 0.000 2.269 237 M HA 0.068 4.556 4.480 0.013 0.000 0.350 237 M C 0.569 177.002 176.300 0.221 0.000 1.429 237 M CA 0.430 55.779 55.300 0.082 0.000 1.063 237 M CB 0.357 33.023 32.600 0.110 0.000 1.841 237 M HN 0.435 nan 8.290 nan 0.000 0.455 238 D N 3.592 124.137 120.400 0.243 0.000 2.432 238 D HA 0.212 4.860 4.640 0.013 0.000 0.258 238 D C 0.510 176.925 176.300 0.191 0.000 1.146 238 D CA -0.703 53.461 54.000 0.273 0.000 1.015 238 D CB 0.721 41.711 40.800 0.317 0.000 1.107 238 D HN 0.378 nan 8.370 nan 0.000 0.529 239 K N -1.085 119.387 120.400 0.120 0.000 2.148 239 K HA -0.102 4.226 4.320 0.013 0.000 0.204 239 K C 2.176 178.733 176.600 -0.073 0.000 1.050 239 K CA 1.567 57.826 56.287 -0.047 0.000 0.942 239 K CB -1.130 31.373 32.500 0.006 0.000 0.724 239 K HN 0.764 nan 8.250 nan 0.000 0.446 240 T N 0.324 114.840 114.554 -0.063 0.000 2.867 240 T HA -0.134 4.224 4.350 0.013 0.000 0.268 240 T C 1.726 176.315 174.700 -0.186 0.000 1.057 240 T CA 1.663 63.653 62.100 -0.184 0.000 1.136 240 T CB -0.199 68.422 68.868 -0.412 0.000 0.874 240 T HN 0.546 nan 8.240 nan 0.000 0.466 241 E N 0.337 120.479 120.200 -0.097 0.000 2.046 241 E HA 0.011 4.369 4.350 0.013 0.000 0.190 241 E C 2.159 178.754 176.600 -0.008 0.000 0.982 241 E CA 1.097 57.494 56.400 -0.004 0.000 0.800 241 E CB -0.310 29.451 29.700 0.101 0.000 0.756 241 E HN 0.365 nan 8.360 nan 0.000 0.449 242 L N 1.071 122.260 121.223 -0.057 0.000 2.043 242 L HA -0.146 4.202 4.340 0.013 0.000 0.212 242 L C 2.184 179.015 176.870 -0.065 0.000 1.075 242 L CA 2.336 57.101 54.840 -0.126 0.000 0.752 242 L CB -0.876 40.929 42.059 -0.424 0.000 0.891 242 L HN 0.143 nan 8.230 nan 0.000 0.432 243 G N -1.409 107.375 108.800 -0.027 0.000 2.440 243 G HA2 -0.284 3.684 3.960 0.013 0.000 0.218 243 G HA3 -0.284 3.684 3.960 0.013 0.000 0.218 243 G C 1.540 176.516 174.900 0.127 0.000 1.154 243 G CA 1.062 46.229 45.100 0.112 0.000 0.767 243 G HN 0.563 nan 8.290 nan 0.000 0.552 244 C N 0.077 119.412 119.300 0.059 0.000 2.476 244 C HA 0.141 4.610 4.460 0.013 0.000 0.278 244 C C 2.899 177.956 174.990 0.111 0.000 1.274 244 C CA 0.380 59.452 59.018 0.090 0.000 1.713 244 C CB -1.111 26.686 27.740 0.094 0.000 2.039 244 C HN 0.431 nan 8.230 nan 0.000 0.484 245 L N 0.488 121.755 121.223 0.074 0.000 2.013 245 L HA -0.215 4.133 4.340 0.013 0.000 0.212 245 L C 2.885 179.783 176.870 0.047 0.000 1.073 245 L CA 1.704 56.572 54.840 0.047 0.000 0.753 245 L CB -0.623 41.438 42.059 0.004 0.000 0.890 245 L HN 0.366 nan 8.230 nan 0.000 0.432 246 R N -0.434 120.097 120.500 0.052 0.000 2.115 246 R HA -0.090 4.258 4.340 0.013 0.000 0.230 246 R C 2.369 178.795 176.300 0.210 0.000 1.111 246 R CA 1.151 57.289 56.100 0.064 0.000 0.976 246 R CB -0.390 29.877 30.300 -0.056 0.000 0.870 246 R HN 0.362 nan 8.270 nan 0.000 0.445 247 A N 0.614 123.551 122.820 0.196 0.000 1.968 247 A HA -0.053 4.275 4.320 0.013 0.000 0.217 247 A C 2.276 179.868 177.584 0.014 0.000 1.169 247 A CA 0.885 52.913 52.037 -0.015 0.000 0.638 247 A CB -0.265 18.725 19.000 -0.017 0.000 0.812 247 A HN 0.093 nan 8.150 nan 0.000 0.446 248 V N -0.321 119.679 119.914 0.143 0.000 2.490 248 V HA -0.206 3.922 4.120 0.013 0.000 0.250 248 V C 2.528 178.703 176.094 0.135 0.000 1.061 248 V CA 1.931 64.354 62.300 0.204 0.000 1.064 248 V CB -0.499 31.442 31.823 0.197 0.000 0.670 248 V HN 0.381 nan 8.190 nan 0.000 0.461 249 V N -0.486 119.467 119.914 0.064 0.000 2.379 249 V HA -0.185 3.943 4.120 0.013 0.000 0.245 249 V C 2.321 178.424 176.094 0.016 0.000 1.044 249 V CA 1.722 64.040 62.300 0.030 0.000 1.036 249 V CB -0.450 31.367 31.823 -0.011 0.000 0.664 249 V HN 0.510 nan 8.190 nan 0.000 0.453 250 L N -0.283 120.909 121.223 -0.053 0.000 2.042 250 L HA -0.094 4.254 4.340 0.013 0.000 0.210 250 L C 1.233 178.023 176.870 -0.133 0.000 1.076 250 L CA 1.970 56.704 54.840 -0.177 0.000 0.749 250 L CB -0.506 41.254 42.059 -0.498 0.000 0.893 250 L HN 0.283 nan 8.230 nan 0.000 0.432 251 F N 0.694 120.714 119.950 0.116 0.000 2.660 251 F HA 0.269 4.804 4.527 0.013 0.000 0.342 251 F C 0.636 176.487 175.800 0.084 0.000 1.195 251 F CA -1.024 57.038 58.000 0.102 0.000 1.300 251 F CB -1.475 37.566 39.000 0.068 0.000 1.616 251 F HN 0.051 nan 8.300 nan 0.000 0.592 252 N N 3.704 122.532 118.700 0.213 0.000 2.416 252 N HA 0.083 4.831 4.740 0.013 0.000 0.265 252 N C -1.655 173.936 175.510 0.135 0.000 1.195 252 N CA -1.721 51.417 53.050 0.146 0.000 0.943 252 N CB 1.041 39.588 38.487 0.101 0.000 1.115 252 N HN 0.061 nan 8.380 nan 0.000 0.481 253 P HA 0.144 nan 4.420 nan 0.000 0.255 253 P C -0.286 177.057 177.300 0.072 0.000 1.248 253 P CA 0.305 63.460 63.100 0.092 0.000 0.807 253 P CB 0.652 32.405 31.700 0.088 0.000 1.150 254 D N -0.399 120.041 120.400 0.067 0.000 2.305 254 D HA -0.023 4.625 4.640 0.013 0.000 0.206 254 D C 0.745 177.075 176.300 0.049 0.000 0.974 254 D CA 0.185 54.215 54.000 0.050 0.000 0.871 254 D CB -0.434 40.390 40.800 0.040 0.000 0.947 254 D HN -0.009 nan 8.370 nan 0.000 0.516 255 V N 2.156 122.106 119.914 0.060 0.000 2.458 255 V HA -0.040 4.088 4.120 0.013 0.000 0.287 255 V C 0.386 176.513 176.094 0.057 0.000 1.009 255 V CA 0.202 62.539 62.300 0.061 0.000 1.091 255 V CB 0.178 32.047 31.823 0.078 0.000 0.960 255 V HN -0.104 nan 8.190 nan 0.000 0.476 256 K N 4.863 125.292 120.400 0.048 0.000 2.090 256 K HA 0.308 4.636 4.320 0.013 0.000 0.250 256 K C 0.549 177.174 176.600 0.041 0.000 1.004 256 K CA -0.279 56.033 56.287 0.041 0.000 0.919 256 K CB 0.736 33.256 32.500 0.034 0.000 1.045 256 K HN 0.856 nan 8.250 nan 0.000 0.471 257 N N 0.229 118.951 118.700 0.036 0.000 2.727 257 N HA -0.150 4.598 4.740 0.013 0.000 0.251 257 N C -2.589 172.944 175.510 0.038 0.000 1.040 257 N CA 0.442 53.512 53.050 0.034 0.000 0.712 257 N CB -1.135 37.370 38.487 0.030 0.000 0.912 257 N HN 0.429 nan 8.380 nan 0.000 0.545 258 P HA 0.412 nan 4.420 nan 0.000 0.304 258 P C 0.309 177.632 177.300 0.038 0.000 1.310 258 P CA -0.604 62.523 63.100 0.045 0.000 0.796 258 P CB 0.987 32.720 31.700 0.056 0.000 1.297 259 S N -1.320 114.403 115.700 0.038 0.000 2.355 259 S HA -0.024 4.454 4.470 0.013 0.000 0.222 259 S C 0.411 175.033 174.600 0.037 0.000 1.031 259 S CA 1.272 59.490 58.200 0.032 0.000 0.993 259 S CB -0.425 62.792 63.200 0.028 0.000 0.859 259 S HN 0.521 nan 8.310 nan 0.000 0.453 260 D N 0.003 120.438 120.400 0.058 0.000 2.481 260 D HA 0.320 4.969 4.640 0.013 0.000 0.246 260 D C -0.182 176.162 176.300 0.073 0.000 1.109 260 D CA -0.043 53.998 54.000 0.069 0.000 0.845 260 D CB 1.890 42.752 40.800 0.104 0.000 1.160 260 D HN 0.057 nan 8.370 nan 0.000 0.534 261 S N 1.550 117.284 115.700 0.057 0.000 2.593 261 S HA 0.104 4.582 4.470 0.013 0.000 0.217 261 S C 1.275 175.908 174.600 0.055 0.000 0.966 261 S CA 0.747 58.980 58.200 0.054 0.000 0.914 261 S CB 0.278 63.505 63.200 0.044 0.000 0.776 261 S HN 0.529 nan 8.310 nan 0.000 0.523 262 A N -0.776 122.081 122.820 0.062 0.000 2.192 262 A HA 0.255 4.583 4.320 0.013 0.000 0.208 262 A C 1.701 179.334 177.584 0.081 0.000 1.220 262 A CA 0.194 52.266 52.037 0.058 0.000 0.900 262 A CB -0.656 18.370 19.000 0.044 0.000 0.937 262 A HN 0.729 nan 8.150 nan 0.000 0.487 263 H N -0.031 119.026 119.070 -0.023 0.000 2.372 263 H HA 0.051 4.615 4.556 0.013 0.000 0.301 263 H C 1.784 177.070 175.328 -0.070 0.000 1.065 263 H CA 1.467 57.485 56.048 -0.050 0.000 1.364 263 H CB 0.076 29.810 29.762 -0.046 0.000 1.406 263 H HN 0.421 nan 8.280 nan 0.000 0.521 264 I N 0.889 121.387 120.570 -0.121 0.000 2.286 264 I HA -0.223 3.955 4.170 0.013 0.000 0.248 264 I C 2.565 178.630 176.117 -0.087 0.000 1.115 264 I CA 1.352 62.571 61.300 -0.135 0.000 1.392 264 I CB -0.244 37.782 38.000 0.043 0.000 1.065 264 I HN 0.395 nan 8.210 nan 0.000 0.418 265 E N 0.415 120.605 120.200 -0.017 0.000 2.150 265 E HA -0.225 4.133 4.350 0.013 0.000 0.193 265 E C 2.260 178.832 176.600 -0.046 0.000 0.985 265 E CA 1.233 57.640 56.400 0.011 0.000 0.814 265 E CB 0.067 29.793 29.700 0.043 0.000 0.752 265 E HN 0.305 nan 8.360 nan 0.000 0.466 266 S N -0.038 115.614 115.700 -0.080 0.000 2.355 266 S HA -0.082 4.396 4.470 0.013 0.000 0.222 266 S C 1.911 176.382 174.600 -0.216 0.000 1.031 266 S CA 0.911 59.050 58.200 -0.101 0.000 0.993 266 S CB -0.198 62.991 63.200 -0.019 0.000 0.859 266 S HN 0.334 nan 8.310 nan 0.000 0.453 267 L N 0.770 121.759 121.223 -0.389 0.000 2.093 267 L HA -0.040 4.308 4.340 0.013 0.000 0.208 267 L C 2.755 179.332 176.870 -0.488 0.000 1.085 267 L CA 1.373 55.819 54.840 -0.657 0.000 0.755 267 L CB -0.622 40.574 42.059 -1.438 0.000 0.904 267 L HN 0.290 nan 8.230 nan 0.000 0.435 268 R N 0.997 121.350 120.500 -0.246 0.000 2.094 268 R HA -0.209 4.139 4.340 0.013 0.000 0.239 268 R C 2.150 178.343 176.300 -0.180 0.000 1.137 268 R CA 1.830 57.952 56.100 0.036 0.000 0.943 268 R CB -0.230 30.158 30.300 0.148 0.000 0.850 268 R HN 0.342 nan 8.270 nan 0.000 0.433 269 E N -0.080 119.921 120.200 -0.332 0.000 2.085 269 E HA -0.217 4.141 4.350 0.013 0.000 0.194 269 E C 1.969 178.152 176.600 -0.696 0.000 0.994 269 E CA 1.651 57.599 56.400 -0.753 0.000 0.801 269 E CB -0.012 29.496 29.700 -0.319 0.000 0.743 269 E HN 0.362 nan 8.360 nan 0.000 0.453 270 K N 0.287 120.477 120.400 -0.349 0.000 2.148 270 K HA -0.081 4.247 4.320 0.013 0.000 0.204 270 K C 2.132 178.646 176.600 -0.144 0.000 1.050 270 K CA 0.736 56.896 56.287 -0.211 0.000 0.942 270 K CB 0.076 32.494 32.500 -0.136 0.000 0.724 270 K HN -0.025 nan 8.250 nan 0.000 0.446 271 V N 1.151 121.003 119.914 -0.102 0.000 2.244 271 V HA -0.270 3.858 4.120 0.013 0.000 0.244 271 V C 2.179 178.343 176.094 0.117 0.000 1.042 271 V CA 1.829 64.162 62.300 0.056 0.000 1.006 271 V CB -0.607 31.336 31.823 0.201 0.000 0.641 271 V HN 0.383 nan 8.190 nan 0.000 0.446 272 Y N 0.326 120.732 120.300 0.176 0.000 2.571 272 Y HA 0.278 4.835 4.550 0.012 0.000 0.294 272 Y C 2.197 178.194 175.900 0.162 0.000 1.141 272 Y CA 0.761 59.031 58.100 0.282 0.000 1.308 272 Y CB -0.662 38.021 38.460 0.371 0.000 1.002 272 Y HN 0.088 nan 8.280 nan 0.000 0.551 273 A N 0.895 123.714 122.820 -0.002 0.000 1.898 273 A HA -0.148 4.180 4.320 0.013 0.000 0.216 273 A C 2.330 179.903 177.584 -0.018 0.000 1.181 273 A CA 1.896 53.916 52.037 -0.027 0.000 0.620 273 A CB -1.033 17.904 19.000 -0.106 0.000 0.819 273 A HN 0.513 nan 8.150 nan 0.000 0.442 274 S N -0.192 115.519 115.700 0.019 0.000 2.357 274 S HA -0.049 4.429 4.470 0.013 0.000 0.221 274 S C 1.887 176.548 174.600 0.102 0.000 1.031 274 S CA 1.013 59.241 58.200 0.046 0.000 0.982 274 S CB -0.542 62.682 63.200 0.041 0.000 0.853 274 S HN 0.500 nan 8.310 nan 0.000 0.458 275 L N 1.571 122.889 121.223 0.158 0.000 2.013 275 L HA -0.239 4.109 4.340 0.013 0.000 0.212 275 L C 2.687 179.681 176.870 0.207 0.000 1.073 275 L CA 1.942 56.939 54.840 0.261 0.000 0.753 275 L CB -0.415 41.896 42.059 0.419 0.000 0.890 275 L HN 0.448 nan 8.230 nan 0.000 0.432 276 E N -0.477 119.619 120.200 -0.173 0.000 2.051 276 E HA -0.256 4.103 4.350 0.013 0.000 0.192 276 E C 2.093 178.585 176.600 -0.180 0.000 0.991 276 E CA 1.278 57.303 56.400 -0.624 0.000 0.799 276 E CB -0.080 28.909 29.700 -1.185 0.000 0.748 276 E HN 0.597 nan 8.360 nan 0.000 0.449 277 A N 0.381 123.152 122.820 -0.082 0.000 1.908 277 A HA -0.231 4.097 4.320 0.013 0.000 0.218 277 A C 2.083 179.705 177.584 0.063 0.000 1.181 277 A CA 1.669 53.701 52.037 -0.008 0.000 0.627 277 A CB -1.074 17.932 19.000 0.010 0.000 0.818 277 A HN 0.620 nan 8.150 nan 0.000 0.445 278 Y N 0.078 120.390 120.300 0.020 0.000 2.128 278 Y HA -0.308 4.250 4.550 0.012 0.000 0.284 278 Y C 2.554 178.526 175.900 0.120 0.000 1.154 278 Y CA 1.870 60.010 58.100 0.067 0.000 1.149 278 Y CB -0.672 37.845 38.460 0.095 0.000 0.976 278 Y HN 0.367 nan 8.280 nan 0.000 0.505 279 C N 0.937 120.351 119.300 0.190 0.000 2.422 279 C HA -0.131 4.337 4.460 0.013 0.000 0.279 279 C C 2.694 177.736 174.990 0.087 0.000 1.305 279 C CA 1.095 60.227 59.018 0.189 0.000 1.757 279 C CB -1.187 26.715 27.740 0.270 0.000 1.962 279 C HN 0.540 nan 8.230 nan 0.000 0.499 280 R N 0.096 120.607 120.500 0.018 0.000 2.090 280 R HA -0.095 4.253 4.340 0.013 0.000 0.228 280 R C 2.489 178.759 176.300 -0.050 0.000 1.110 280 R CA 1.487 57.584 56.100 -0.005 0.000 0.973 280 R CB -0.516 29.772 30.300 -0.020 0.000 0.869 280 R HN 0.506 nan 8.270 nan 0.000 0.440 281 S N 0.578 116.213 115.700 -0.108 0.000 2.336 281 S HA -0.121 4.357 4.470 0.013 0.000 0.216 281 S C 2.315 176.769 174.600 -0.244 0.000 1.032 281 S CA 1.808 59.919 58.200 -0.150 0.000 0.973 281 S CB 0.021 63.136 63.200 -0.141 0.000 0.888 281 S HN 0.384 nan 8.310 nan 0.000 0.455 282 K N -0.236 119.902 120.400 -0.436 0.000 2.228 282 K HA 0.139 4.467 4.320 0.013 0.000 0.202 282 K C 0.352 176.491 176.600 -0.769 0.000 1.051 282 K CA 1.042 56.927 56.287 -0.669 0.000 0.960 282 K CB -0.613 31.272 32.500 -1.026 0.000 0.743 282 K HN 0.723 nan 8.250 nan 0.000 0.458 283 Y N -0.038 120.169 120.300 -0.154 0.000 2.511 283 Y HA 0.224 4.781 4.550 0.012 0.000 0.356 283 Y C -1.921 173.952 175.900 -0.045 0.000 1.002 283 Y CA -2.368 55.690 58.100 -0.070 0.000 1.127 283 Y CB 1.713 40.152 38.460 -0.035 0.000 1.137 283 Y HN 0.052 nan 8.280 nan 0.000 0.652 284 P HA -0.096 nan 4.420 nan 0.000 0.219 284 P C 0.375 177.699 177.300 0.041 0.000 1.150 284 P CA 1.373 64.486 63.100 0.023 0.000 0.814 284 P CB 0.569 32.261 31.700 -0.013 0.000 0.787 285 D N -0.530 119.899 120.400 0.048 0.000 2.363 285 D HA -0.031 4.617 4.640 0.013 0.000 0.226 285 D C 0.682 177.015 176.300 0.056 0.000 1.020 285 D CA 0.749 54.776 54.000 0.045 0.000 0.892 285 D CB -0.318 40.505 40.800 0.038 0.000 0.900 285 D HN 0.367 nan 8.370 nan 0.000 0.531 286 Q N 0.844 120.691 119.800 0.080 0.000 2.636 286 Q HA 0.172 4.520 4.340 0.013 0.000 0.233 286 Q C -1.686 174.355 176.000 0.069 0.000 1.143 286 Q CA -1.445 54.399 55.803 0.068 0.000 0.969 286 Q CB 1.573 30.352 28.738 0.070 0.000 1.185 286 Q HN 0.118 nan 8.270 nan 0.000 0.546 287 P HA -0.123 nan 4.420 nan 0.000 0.216 287 P C 1.070 178.417 177.300 0.079 0.000 1.153 287 P CA 1.033 64.170 63.100 0.063 0.000 0.844 287 P CB 0.248 31.975 31.700 0.045 0.000 0.787 288 G N -0.111 108.723 108.800 0.057 0.000 2.848 288 G HA2 -0.133 3.835 3.960 0.013 0.000 0.208 288 G HA3 -0.133 3.835 3.960 0.013 0.000 0.208 288 G C 1.732 176.660 174.900 0.047 0.000 1.152 288 G CA -0.080 45.050 45.100 0.051 0.000 0.789 288 G HN 0.225 nan 8.290 nan 0.000 0.531 289 R N -0.275 120.261 120.500 0.060 0.000 2.082 289 R HA -0.171 4.177 4.340 0.013 0.000 0.234 289 R C 2.136 178.480 176.300 0.073 0.000 1.136 289 R CA 1.682 57.803 56.100 0.034 0.000 0.935 289 R CB -0.552 29.758 30.300 0.016 0.000 0.842 289 R HN 0.303 nan 8.270 nan 0.000 0.430 290 F N 1.255 121.210 119.950 0.008 0.000 2.115 290 F HA -0.262 4.269 4.527 0.006 0.000 0.300 290 F C 2.048 177.847 175.800 -0.003 0.000 1.092 290 F CA 1.783 59.797 58.000 0.025 0.000 1.245 290 F CB -0.660 38.368 39.000 0.048 0.000 0.995 290 F HN 0.190 nan 8.300 nan 0.000 0.481 291 A N 0.048 122.772 122.820 -0.160 0.000 1.898 291 A HA -0.200 4.128 4.320 0.013 0.000 0.216 291 A C 2.329 179.788 177.584 -0.208 0.000 1.181 291 A CA 1.647 53.527 52.037 -0.262 0.000 0.620 291 A CB -0.869 18.074 19.000 -0.096 0.000 0.819 291 A HN 0.484 nan 8.150 nan 0.000 0.442 292 K N -0.643 119.686 120.400 -0.118 0.000 2.103 292 K HA -0.176 4.152 4.320 0.013 0.000 0.207 292 K C 1.754 178.284 176.600 -0.117 0.000 1.048 292 K CA 1.515 57.743 56.287 -0.097 0.000 0.930 292 K CB -0.310 32.151 32.500 -0.064 0.000 0.716 292 K HN 0.305 nan 8.250 nan 0.000 0.444 293 L N 1.171 122.315 121.223 -0.133 0.000 1.989 293 L HA -0.190 4.158 4.340 0.013 0.000 0.211 293 L C 2.250 179.022 176.870 -0.163 0.000 1.071 293 L CA 1.570 56.337 54.840 -0.122 0.000 0.749 293 L CB -0.546 41.463 42.059 -0.083 0.000 0.890 293 L HN 0.205 nan 8.230 nan 0.000 0.431 294 L N -1.240 119.817 121.223 -0.277 0.000 2.191 294 L HA -0.196 4.152 4.340 0.013 0.000 0.212 294 L C 2.128 178.887 176.870 -0.186 0.000 1.103 294 L CA 0.778 55.456 54.840 -0.270 0.000 0.769 294 L CB -0.423 41.376 42.059 -0.434 0.000 0.908 294 L HN 0.273 nan 8.230 nan 0.000 0.438 295 L N -0.575 120.548 121.223 -0.167 0.000 2.610 295 L HA -0.040 4.308 4.340 0.013 0.000 0.232 295 L C 2.228 179.039 176.870 -0.099 0.000 1.149 295 L CA -0.003 54.763 54.840 -0.122 0.000 0.872 295 L CB -0.320 41.675 42.059 -0.108 0.000 0.992 295 L HN 0.206 nan 8.230 nan 0.000 0.447 296 R N -0.187 120.254 120.500 -0.098 0.000 2.210 296 R HA 0.095 4.443 4.340 0.013 0.000 0.203 296 R C 2.048 178.298 176.300 -0.084 0.000 1.010 296 R CA 0.580 56.629 56.100 -0.084 0.000 1.008 296 R CB -0.501 29.753 30.300 -0.076 0.000 0.923 296 R HN 0.361 nan 8.270 nan 0.000 0.469 297 L N 1.033 122.204 121.223 -0.086 0.000 2.042 297 L HA -0.127 4.221 4.340 0.013 0.000 0.210 297 L C -0.600 176.224 176.870 -0.078 0.000 1.076 297 L CA 1.514 56.307 54.840 -0.078 0.000 0.749 297 L CB -1.614 40.403 42.059 -0.071 0.000 0.893 297 L HN 0.087 nan 8.230 nan 0.000 0.432 298 P HA -0.192 nan 4.420 nan 0.000 0.215 298 P C 1.477 178.729 177.300 -0.080 0.000 1.153 298 P CA 1.847 64.904 63.100 -0.073 0.000 0.853 298 P CB 0.002 31.661 31.700 -0.069 0.000 0.788 299 A N -0.754 122.016 122.820 -0.083 0.000 1.930 299 A HA -0.154 4.174 4.320 0.013 0.000 0.217 299 A C 2.112 179.632 177.584 -0.106 0.000 1.175 299 A CA 1.287 53.270 52.037 -0.091 0.000 0.627 299 A CB -1.627 17.321 19.000 -0.088 0.000 0.815 299 A HN 0.151 nan 8.150 nan 0.000 0.443 300 L N -0.121 121.040 121.223 -0.104 0.000 2.083 300 L HA -0.123 4.225 4.340 0.013 0.000 0.209 300 L C 2.360 179.153 176.870 -0.128 0.000 1.083 300 L CA 2.413 57.182 54.840 -0.119 0.000 0.752 300 L CB -0.648 41.347 42.059 -0.107 0.000 0.899 300 L HN 0.441 nan 8.230 nan 0.000 0.433 301 R N -0.757 119.678 120.500 -0.109 0.000 2.062 301 R HA -0.118 4.230 4.340 0.013 0.000 0.231 301 R C 2.517 178.746 176.300 -0.118 0.000 1.136 301 R CA 2.071 58.107 56.100 -0.106 0.000 0.948 301 R CB -1.243 29.009 30.300 -0.081 0.000 0.845 301 R HN 0.423 nan 8.270 nan 0.000 0.430 302 S N -0.489 115.146 115.700 -0.109 0.000 2.356 302 S HA -0.047 4.431 4.470 0.013 0.000 0.223 302 S C 1.939 176.453 174.600 -0.145 0.000 1.032 302 S CA 1.528 59.660 58.200 -0.112 0.000 1.005 302 S CB -0.290 62.852 63.200 -0.097 0.000 0.867 302 S HN 0.401 nan 8.310 nan 0.000 0.449 303 I N 0.952 121.427 120.570 -0.158 0.000 2.252 303 I HA -0.057 4.121 4.170 0.013 0.000 0.245 303 I C 2.663 178.630 176.117 -0.250 0.000 1.102 303 I CA 1.017 62.199 61.300 -0.198 0.000 1.385 303 I CB -0.794 37.096 38.000 -0.185 0.000 1.064 303 I HN 0.426 nan 8.210 nan 0.000 0.414 304 G N 1.001 109.662 108.800 -0.231 0.000 2.440 304 G HA2 -0.258 3.710 3.960 0.013 0.000 0.218 304 G HA3 -0.258 3.710 3.960 0.013 0.000 0.218 304 G C 1.604 176.340 174.900 -0.273 0.000 1.154 304 G CA 0.540 45.478 45.100 -0.270 0.000 0.767 304 G HN 0.173 nan 8.290 nan 0.000 0.552 305 L N 0.447 121.543 121.223 -0.213 0.000 2.079 305 L HA 0.010 4.358 4.340 0.013 0.000 0.210 305 L C 2.726 179.474 176.870 -0.204 0.000 1.081 305 L CA 1.513 56.249 54.840 -0.173 0.000 0.752 305 L CB -0.265 41.718 42.059 -0.126 0.000 0.896 305 L HN 0.058 nan 8.230 nan 0.000 0.433 306 K N -1.345 118.902 120.400 -0.255 0.000 2.148 306 K HA -0.053 4.275 4.320 0.013 0.000 0.204 306 K C 1.920 178.198 176.600 -0.537 0.000 1.050 306 K CA 1.245 57.344 56.287 -0.314 0.000 0.942 306 K CB -0.649 31.674 32.500 -0.294 0.000 0.724 306 K HN 0.379 nan 8.250 nan 0.000 0.446 307 C N 0.750 119.650 119.300 -0.667 0.000 2.539 307 C HA 0.134 4.602 4.460 0.013 0.000 0.271 307 C C 2.015 176.597 174.990 -0.681 0.000 1.412 307 C CA 0.029 58.391 59.018 -1.092 0.000 1.729 307 C CB -1.100 26.148 27.740 -0.819 0.000 1.739 307 C HN 0.279 nan 8.230 nan 0.000 0.570 308 L N 0.095 121.119 121.223 -0.332 0.000 2.693 308 L HA 0.178 4.526 4.340 0.013 0.000 0.235 308 L C 0.619 177.542 176.870 0.088 0.000 1.127 308 L CA 0.259 55.107 54.840 0.013 0.000 0.914 308 L CB -0.182 41.918 42.059 0.067 0.000 1.193 308 L HN 0.345 nan 8.230 nan 0.000 0.502 309 E N 0.601 120.760 120.200 -0.068 0.000 2.360 309 E HA -0.025 4.333 4.350 0.013 0.000 0.269 309 E C 0.766 177.421 176.600 0.092 0.000 1.022 309 E CA -0.171 56.247 56.400 0.030 0.000 0.887 309 E CB 0.687 30.351 29.700 -0.061 0.000 0.990 309 E HN 0.218 nan 8.360 nan 0.000 0.426 310 H N 3.131 122.196 119.070 -0.009 0.000 2.353 310 H HA -0.157 4.407 4.556 0.013 0.000 0.300 310 H C 1.860 176.970 175.328 -0.363 0.000 1.090 310 H CA 0.984 56.938 56.048 -0.157 0.000 1.327 310 H CB -0.257 29.259 29.762 -0.409 0.000 1.383 310 H HN 0.484 nan 8.280 nan 0.000 0.508 311 L N 0.496 121.116 121.223 -1.004 0.000 2.043 311 L HA -0.149 4.199 4.340 0.013 0.000 0.212 311 L C 2.675 179.437 176.870 -0.181 0.000 1.075 311 L CA 1.627 56.093 54.840 -0.623 0.000 0.752 311 L CB -0.964 40.795 42.059 -0.500 0.000 0.891 311 L HN 0.200 nan 8.230 nan 0.000 0.432 312 F N -0.350 119.438 119.950 -0.269 0.000 2.046 312 F HA -0.281 4.254 4.527 0.014 0.000 0.297 312 F C 2.067 177.812 175.800 -0.092 0.000 1.123 312 F CA 1.794 59.658 58.000 -0.226 0.000 1.199 312 F CB -0.715 38.061 39.000 -0.374 0.000 0.972 312 F HN 0.054 nan 8.300 nan 0.000 0.474 313 F N -1.147 118.837 119.950 0.057 0.000 2.333 313 F HA -0.211 4.324 4.527 0.013 0.000 0.300 313 F C 1.837 177.784 175.800 0.244 0.000 1.083 313 F CA 0.352 58.406 58.000 0.090 0.000 1.395 313 F CB -0.364 38.818 39.000 0.303 0.000 1.056 313 F HN 0.011 nan 8.300 nan 0.000 0.529 314 F N 0.122 120.108 119.950 0.060 0.000 2.317 314 F HA 0.032 4.568 4.527 0.014 0.000 0.293 314 F C 2.076 177.841 175.800 -0.059 0.000 1.085 314 F CA 0.486 58.494 58.000 0.015 0.000 1.390 314 F CB -1.030 37.985 39.000 0.025 0.000 1.077 314 F HN -0.214 nan 8.300 nan 0.000 0.517 315 K N 0.460 120.908 120.400 0.080 0.000 2.147 315 K HA -0.108 4.220 4.320 0.013 0.000 0.205 315 K C 0.903 177.452 176.600 -0.086 0.000 1.049 315 K CA 1.085 57.355 56.287 -0.028 0.000 0.936 315 K CB -0.370 32.085 32.500 -0.075 0.000 0.722 315 K HN 0.198 nan 8.250 nan 0.000 0.446 316 L N -0.805 120.328 121.223 -0.149 0.000 2.928 316 L HA 0.436 4.784 4.340 0.013 0.000 0.236 316 L C -0.195 176.632 176.870 -0.072 0.000 1.290 316 L CA -0.065 54.685 54.840 -0.149 0.000 1.099 316 L CB -0.143 41.758 42.059 -0.264 0.000 1.437 316 L HN -0.080 nan 8.230 nan 0.000 0.493 317 I N -1.526 119.017 120.570 -0.046 0.000 2.529 317 I HA 0.637 4.815 4.170 0.013 0.000 0.313 317 I C 0.796 176.882 176.117 -0.051 0.000 2.227 317 I CA 0.409 61.683 61.300 -0.043 0.000 0.966 317 I CB 0.758 38.734 38.000 -0.040 0.000 1.615 317 I HN 0.385 nan 8.210 nan 0.000 0.641 318 G N 1.983 110.738 108.800 -0.074 0.000 2.582 318 G HA2 -0.139 3.830 3.960 0.013 0.000 0.288 318 G HA3 -0.139 3.830 3.960 0.013 0.000 0.288 318 G C 0.497 175.363 174.900 -0.057 0.000 1.247 318 G CA 1.654 46.696 45.100 -0.097 0.000 0.972 318 G HN 1.813 nan 8.290 nan 0.000 0.557 319 D N -2.246 118.125 120.400 -0.048 0.000 4.520 319 D HA -0.234 4.414 4.640 0.013 0.000 0.212 319 D C 0.780 177.067 176.300 -0.022 0.000 0.773 319 D CA 4.449 58.441 54.000 -0.014 0.000 1.822 319 D CB -1.706 39.094 40.800 -0.001 0.000 1.073 319 D HN 2.327 nan 8.370 nan 0.000 0.411 320 T N -2.455 112.085 114.554 -0.023 0.000 4.001 320 T HA 0.439 4.797 4.350 0.013 0.000 0.230 320 T C -2.771 171.917 174.700 -0.020 0.000 0.576 320 T CA -0.575 61.513 62.100 -0.021 0.000 0.893 320 T CB 1.259 70.118 68.868 -0.013 0.000 1.284 320 T HN 0.267 nan 8.240 nan 0.000 0.491 321 P HA -0.122 nan 4.420 nan 0.000 0.169 321 P C 0.252 177.534 177.300 -0.031 0.000 0.878 321 P CA 0.688 63.770 63.100 -0.029 0.000 0.999 321 P CB -0.455 31.223 31.700 -0.037 0.000 1.234 322 I N -1.808 118.748 120.570 -0.024 0.000 2.783 322 I HA 0.594 4.772 4.170 0.013 0.000 0.312 322 I C 0.739 176.842 176.117 -0.023 0.000 0.988 322 I CA -0.984 60.303 61.300 -0.022 0.000 1.182 322 I CB 0.916 38.907 38.000 -0.016 0.000 1.368 322 I HN 0.145 nan 8.210 nan 0.000 0.511 323 D N 0.000 120.387 120.400 -0.021 0.000 6.856 323 D HA 0.000 4.648 4.640 0.013 0.000 0.175 323 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 323 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 323 D HN 0.000 nan 8.370 nan 0.000 0.683