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_A DATA FIRST_RESID 103 DATA SEQUENCE NPNDDMPVDK ILEAELISXX XXXXXXXXXX XXXXXXXXXX XXKAADRQLV 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 DK 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 0.000 175.509 175.510 -0.001 0.000 1.280 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 104 P HA -0.018 nan 4.420 nan 0.000 0.212 104 P C -0.401 176.908 177.300 0.015 0.000 1.180 104 P CA 1.535 64.641 63.100 0.009 0.000 0.906 104 P CB 0.016 31.726 31.700 0.017 0.000 0.782 105 N N -1.519 117.196 118.700 0.023 0.000 2.595 105 N HA 0.045 4.785 4.740 0.000 0.000 0.291 105 N C -0.161 175.369 175.510 0.033 0.000 1.706 105 N CA -0.212 52.856 53.050 0.030 0.000 0.867 105 N CB -0.375 38.140 38.487 0.047 0.000 1.414 105 N HN -0.148 nan 8.380 nan 0.000 0.492 106 D N 0.267 120.682 120.400 0.025 0.000 2.183 106 D HA -0.050 4.590 4.640 0.000 0.000 0.203 106 D C 1.620 177.951 176.300 0.051 0.000 0.969 106 D CA 1.701 55.719 54.000 0.031 0.000 0.842 106 D CB -0.303 40.507 40.800 0.017 0.000 0.957 106 D HN 0.678 nan 8.370 nan 0.000 0.484 107 D N -0.038 120.382 120.400 0.032 0.000 2.224 107 D HA -0.005 4.635 4.640 0.000 0.000 0.205 107 D C 0.883 177.258 176.300 0.125 0.000 0.965 107 D CA 0.811 54.828 54.000 0.030 0.000 0.852 107 D CB -0.137 40.636 40.800 -0.045 0.000 0.947 107 D HN 0.029 nan 8.370 nan 0.000 0.494 108 M N -0.772 118.885 119.600 0.094 0.000 2.167 108 M HA 0.375 4.855 4.480 0.000 0.000 0.218 108 M C -2.541 173.794 176.300 0.059 0.000 0.968 108 M CA -2.215 53.149 55.300 0.107 0.000 1.004 108 M CB 2.253 34.905 32.600 0.087 0.000 2.485 108 M HN -0.237 nan 8.290 nan 0.000 0.404 109 P HA -0.262 nan 4.420 nan 0.000 0.222 109 P C 0.856 178.165 177.300 0.016 0.000 1.147 109 P CA 2.614 65.724 63.100 0.018 0.000 0.958 109 P CB 0.208 31.902 31.700 -0.010 0.000 0.788 110 V N -3.584 116.326 119.914 -0.005 0.000 0.451 110 V HA -0.329 3.791 4.120 0.000 0.000 0.092 110 V C 1.736 177.791 176.094 -0.066 0.000 2.521 110 V CA 2.060 64.338 62.300 -0.038 0.000 3.704 110 V CB -1.978 29.835 31.823 -0.018 0.000 0.977 110 V HN 0.152 nan 8.190 nan 0.000 1.027 111 D N 0.057 120.439 120.400 -0.030 0.000 2.264 111 D HA -0.103 4.537 4.640 0.000 0.000 0.208 111 D C 1.929 178.210 176.300 -0.032 0.000 0.966 111 D CA 1.672 55.658 54.000 -0.024 0.000 0.864 111 D CB 0.162 40.965 40.800 0.005 0.000 0.933 111 D HN 0.487 nan 8.370 nan 0.000 0.499 112 K N -0.336 120.040 120.400 -0.040 0.000 2.186 112 K HA 0.132 4.453 4.320 0.000 0.000 0.202 112 K C 2.267 178.820 176.600 -0.078 0.000 1.052 112 K CA 0.120 56.373 56.287 -0.056 0.000 0.965 112 K CB -0.380 32.080 32.500 -0.067 0.000 0.746 112 K HN 0.291 nan 8.250 nan 0.000 0.457 113 I N 0.576 121.098 120.570 -0.079 0.000 2.394 113 I HA -0.162 4.008 4.170 0.000 0.000 0.251 113 I C 2.381 178.469 176.117 -0.048 0.000 1.136 113 I CA 1.144 62.390 61.300 -0.090 0.000 1.425 113 I CB -0.174 37.786 38.000 -0.066 0.000 1.079 113 I HN 0.208 nan 8.210 nan 0.000 0.425 114 L N 0.653 121.846 121.223 -0.050 0.000 2.056 114 L HA -0.213 4.127 4.340 0.000 0.000 0.207 114 L C 2.478 179.350 176.870 0.002 0.000 1.078 114 L CA 1.586 56.410 54.840 -0.026 0.000 0.749 114 L CB -0.176 41.858 42.059 -0.042 0.000 0.901 114 L HN 0.258 nan 8.230 nan 0.000 0.433 115 E N -0.186 120.007 120.200 -0.013 0.000 2.058 115 E HA -0.251 4.099 4.350 0.000 0.000 0.194 115 E C 2.188 178.793 176.600 0.008 0.000 0.997 115 E CA 1.225 57.623 56.400 -0.004 0.000 0.801 115 E CB -0.219 29.470 29.700 -0.019 0.000 0.746 115 E HN 0.599 nan 8.360 nan 0.000 0.450 116 A N 1.556 124.362 122.820 -0.024 0.000 1.908 116 A HA -0.247 4.073 4.320 0.000 0.000 0.218 116 A C 2.043 179.746 177.584 0.199 0.000 1.181 116 A CA 1.406 53.432 52.037 -0.018 0.000 0.627 116 A CB -0.359 18.467 19.000 -0.289 0.000 0.818 116 A HN 0.087 nan 8.150 nan 0.000 0.445 117 E N -0.015 120.303 120.200 0.198 0.000 2.077 117 E HA -0.089 4.261 4.350 0.000 0.000 0.193 117 E C 0.650 177.321 176.600 0.118 0.000 0.989 117 E CA 0.458 56.980 56.400 0.203 0.000 0.800 117 E CB -0.389 29.377 29.700 0.111 0.000 0.746 117 E HN 0.619 nan 8.360 nan 0.000 0.452 118 L N 2.528 123.801 121.223 0.082 0.000 2.400 118 L HA 0.096 4.436 4.340 0.000 0.000 0.262 118 L C 0.764 177.672 176.870 0.063 0.000 1.309 118 L CA -0.101 54.777 54.840 0.063 0.000 1.186 118 L CB -0.429 41.657 42.059 0.046 0.000 1.375 118 L HN 0.009 nan 8.230 nan 0.000 0.433 119 I N 2.655 123.266 120.570 0.069 0.000 2.241 119 I HA 0.173 4.343 4.170 0.000 0.000 0.294 119 I C 0.268 176.413 176.117 0.047 0.000 1.145 119 I CA 0.272 61.609 61.300 0.061 0.000 1.261 119 I CB -0.260 37.780 38.000 0.067 0.000 1.475 119 I HN 0.673 nan 8.210 nan 0.000 0.533 146 A N 1.408 124.229 122.820 0.002 0.000 2.797 146 A HA 0.537 4.857 4.320 0.000 0.000 0.296 146 A C 1.603 179.187 177.584 0.001 0.000 1.580 146 A CA 0.678 52.716 52.037 0.002 0.000 1.277 146 A CB -0.461 18.538 19.000 -0.001 0.000 1.101 146 A HN 0.704 nan 8.150 nan 0.000 0.562 147 A N 3.287 126.109 122.820 0.003 0.000 1.670 147 A HA -0.357 3.963 4.320 0.000 0.000 0.312 147 A C 1.077 178.663 177.584 0.003 0.000 3.495 147 A CA 2.450 54.489 52.037 0.003 0.000 0.917 147 A CB -2.277 16.726 19.000 0.005 0.000 0.783 147 A HN 1.282 nan 8.150 nan 0.000 0.530 148 D N -1.169 119.231 120.400 0.001 0.000 2.752 148 D HA 0.365 5.005 4.640 0.000 0.000 0.225 148 D C 0.100 176.399 176.300 -0.001 0.000 1.104 148 D CA 1.034 55.033 54.000 -0.000 0.000 0.832 148 D CB 0.036 40.829 40.800 -0.012 0.000 1.161 148 D HN 0.861 nan 8.370 nan 0.000 0.505 149 R N 2.494 122.997 120.500 0.004 0.000 2.371 149 R HA 0.333 4.673 4.340 0.000 0.000 0.312 149 R C -0.227 176.075 176.300 0.004 0.000 0.980 149 R CA -0.963 55.139 56.100 0.004 0.000 0.867 149 R CB 0.458 30.763 30.300 0.009 0.000 1.163 149 R HN 0.615 nan 8.270 nan 0.000 0.492 150 Q N 1.926 121.723 119.800 -0.004 0.000 2.371 150 Q HA 0.107 4.447 4.340 0.000 0.000 0.254 150 Q C 0.462 176.465 176.000 0.004 0.000 1.264 150 Q CA 0.010 55.807 55.803 -0.010 0.000 0.904 150 Q CB 0.345 29.072 28.738 -0.019 0.000 1.507 150 Q HN 0.669 nan 8.270 nan 0.000 0.495 151 L N 0.251 121.482 121.223 0.014 0.000 2.968 151 L HA 0.240 4.581 4.340 0.000 0.000 0.235 151 L C -0.048 176.836 176.870 0.023 0.000 1.323 151 L CA -0.042 54.813 54.840 0.024 0.000 1.159 151 L CB -0.287 41.794 42.059 0.038 0.000 1.523 151 L HN 0.146 nan 8.230 nan 0.000 0.468 152 V N 0.475 120.395 119.914 0.009 0.000 3.111 152 V HA -0.004 4.116 4.120 0.000 0.000 0.381 152 V C 1.901 178.010 176.094 0.026 0.000 1.387 152 V CA 0.942 63.247 62.300 0.008 0.000 1.550 152 V CB -1.528 30.281 31.823 -0.025 0.000 1.305 152 V HN 0.777 nan 8.190 nan 0.000 0.494 153 T N -2.027 112.548 114.554 0.034 0.000 3.072 153 T HA -0.104 4.246 4.350 0.000 0.000 0.266 153 T C 1.782 176.531 174.700 0.082 0.000 1.127 153 T CA 0.548 62.680 62.100 0.052 0.000 1.107 153 T CB -0.191 68.706 68.868 0.048 0.000 0.910 153 T HN 0.362 nan 8.240 nan 0.000 0.513 154 L N 1.740 122.998 121.223 0.059 0.000 2.211 154 L HA -0.110 4.230 4.340 0.000 0.000 0.216 154 L C 2.280 179.251 176.870 0.167 0.000 1.092 154 L CA 1.488 56.373 54.840 0.075 0.000 0.767 154 L CB -0.604 41.467 42.059 0.021 0.000 0.894 154 L HN 0.274 nan 8.230 nan 0.000 0.437 155 V N -1.196 118.786 119.914 0.114 0.000 2.649 155 V HA -0.085 4.035 4.120 0.000 0.000 0.248 155 V C 2.435 178.588 176.094 0.099 0.000 1.054 155 V CA 1.189 63.553 62.300 0.106 0.000 1.073 155 V CB -0.656 31.224 31.823 0.094 0.000 0.699 155 V HN 0.400 nan 8.190 nan 0.000 0.463 156 E N -0.354 119.907 120.200 0.101 0.000 2.077 156 E HA -0.268 4.082 4.350 0.000 0.000 0.193 156 E C 1.856 178.506 176.600 0.083 0.000 0.989 156 E CA 1.688 58.138 56.400 0.083 0.000 0.800 156 E CB -0.327 29.419 29.700 0.077 0.000 0.746 156 E HN 0.804 nan 8.360 nan 0.000 0.452 157 W N 2.030 123.287 121.300 -0.071 0.000 2.333 157 W HA -0.235 4.425 4.660 0.000 0.000 0.316 157 W C 2.509 178.919 176.519 -0.182 0.000 1.215 157 W CA 2.675 59.954 57.345 -0.109 0.000 1.278 157 W CB -0.428 28.962 29.460 -0.116 0.000 1.154 157 W HN 0.063 nan 8.180 nan 0.000 0.486 158 A N 0.909 123.633 122.820 -0.161 0.000 1.892 158 A HA -0.240 4.080 4.320 0.000 0.000 0.218 158 A C 2.019 179.240 177.584 -0.606 0.000 1.188 158 A CA 3.528 55.107 52.037 -0.763 0.000 0.631 158 A CB -1.639 16.864 19.000 -0.828 0.000 0.822 158 A HN 0.355 nan 8.150 nan 0.000 0.447 159 K N 0.003 120.327 120.400 -0.126 0.000 2.097 159 K HA -0.111 4.209 4.320 0.000 0.000 0.206 159 K C 2.071 178.640 176.600 -0.053 0.000 1.049 159 K CA 1.641 57.983 56.287 0.092 0.000 0.933 159 K CB -0.642 nan 32.500 nan 0.000 0.717 159 K HN 0.661 nan 8.250 nan 0.000 0.442 160 R N -0.256 120.137 120.500 -0.177 0.000 2.280 160 R HA 0.134 4.474 4.340 0.000 0.000 0.207 160 R C 0.218 176.338 176.300 -0.300 0.000 1.043 160 R CA 0.030 56.009 56.100 -0.201 0.000 1.006 160 R CB -0.123 30.072 30.300 -0.174 0.000 0.885 160 R HN 0.304 nan 8.270 nan 0.000 0.467 161 I N 3.025 123.319 120.570 -0.460 0.000 2.452 161 I HA 0.127 4.297 4.170 0.000 0.000 0.287 161 I C -2.090 173.946 176.117 -0.136 0.000 1.079 161 I CA -3.322 57.728 61.300 -0.415 0.000 1.387 161 I CB 0.337 37.912 38.000 -0.709 0.000 1.404 161 I HN -0.278 nan 8.210 nan 0.000 0.522 162 P HA -0.040 nan 4.420 nan 0.000 0.263 162 P C 0.168 177.406 177.300 -0.103 0.000 1.175 162 P CA 0.665 63.607 63.100 -0.265 0.000 0.761 162 P CB 0.076 31.573 31.700 -0.340 0.000 0.794 163 H N -0.463 118.665 119.070 0.096 0.000 3.211 163 H HA -0.221 4.335 4.556 0.000 0.000 0.240 163 H C 0.884 176.293 175.328 0.135 0.000 1.148 163 H CA 0.881 56.978 56.048 0.082 0.000 1.160 163 H CB -2.156 27.625 29.762 0.032 0.000 1.232 163 H HN 0.471 nan 8.280 nan 0.000 0.321 164 F N 1.746 121.779 119.950 0.139 0.000 2.187 164 F HA -0.017 4.510 4.527 -0.000 0.000 0.295 164 F C 2.162 177.994 175.800 0.054 0.000 1.091 164 F CA 1.650 59.741 58.000 0.152 0.000 1.308 164 F CB 0.008 39.049 39.000 0.069 0.000 1.030 164 F HN 0.039 nan 8.300 nan 0.000 0.487 165 S N -0.265 115.410 115.700 -0.042 0.000 2.481 165 S HA -0.132 4.338 4.470 0.000 0.000 0.231 165 S C 2.177 176.707 174.600 -0.118 0.000 0.996 165 S CA 0.985 59.099 58.200 -0.143 0.000 0.942 165 S CB -0.614 62.580 63.200 -0.010 0.000 0.768 165 S HN 0.605 nan 8.310 nan 0.000 0.520 166 S N 0.944 116.621 115.700 -0.039 0.000 2.428 166 S HA 0.049 4.519 4.470 0.000 0.000 0.230 166 S C 0.650 175.202 174.600 -0.079 0.000 1.014 166 S CA 0.054 58.258 58.200 0.007 0.000 0.957 166 S CB -0.452 62.828 63.200 0.132 0.000 0.784 166 S HN 0.249 nan 8.310 nan 0.000 0.499 167 L N 2.975 124.049 121.223 -0.248 0.000 2.483 167 L HA 0.359 4.699 4.340 0.000 0.000 0.276 167 L C -2.346 174.355 176.870 -0.282 0.000 1.213 167 L CA -1.762 52.821 54.840 -0.428 0.000 0.843 167 L CB -0.269 41.516 42.059 -0.457 0.000 1.107 167 L HN 0.050 nan 8.230 nan 0.000 0.487 168 P HA -0.094 nan 4.420 nan 0.000 0.265 168 P C 0.795 178.008 177.300 -0.146 0.000 1.187 168 P CA -0.090 62.935 63.100 -0.125 0.000 0.766 168 P CB 0.413 32.068 31.700 -0.075 0.000 0.820 169 L N 3.648 124.805 121.223 -0.110 0.000 2.079 169 L HA -0.246 4.094 4.340 0.000 0.000 0.210 169 L C 2.344 179.174 176.870 -0.068 0.000 1.081 169 L CA 2.935 57.715 54.840 -0.101 0.000 0.752 169 L CB -1.485 40.537 42.059 -0.062 0.000 0.896 169 L HN 0.499 nan 8.230 nan 0.000 0.433 170 E N -0.019 120.154 120.200 -0.044 0.000 2.085 170 E HA -0.293 4.058 4.350 0.000 0.000 0.194 170 E C 1.721 178.314 176.600 -0.011 0.000 0.994 170 E CA 1.823 58.212 56.400 -0.018 0.000 0.801 170 E CB -0.863 28.831 29.700 -0.010 0.000 0.743 170 E HN 0.633 nan 8.360 nan 0.000 0.453 171 D N -0.204 120.175 120.400 -0.035 0.000 2.183 171 D HA -0.056 4.584 4.640 0.000 0.000 0.203 171 D C 2.186 178.487 176.300 0.001 0.000 0.969 171 D CA 1.057 55.047 54.000 -0.016 0.000 0.842 171 D CB -0.168 40.603 40.800 -0.048 0.000 0.957 171 D HN 0.553 nan 8.370 nan 0.000 0.484 172 Q N 0.115 119.855 119.800 -0.100 0.000 2.061 172 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 172 Q C 2.224 178.322 176.000 0.164 0.000 0.984 172 Q CA 0.966 56.693 55.803 -0.126 0.000 0.846 172 Q CB -0.192 28.293 28.738 -0.421 0.000 0.902 172 Q HN 0.191 nan 8.270 nan 0.000 0.421 173 V N 0.561 120.529 119.914 0.091 0.000 2.548 173 V HA -0.184 3.936 4.120 0.000 0.000 0.249 173 V C 1.905 178.073 176.094 0.123 0.000 1.055 173 V CA 1.142 63.511 62.300 0.115 0.000 1.065 173 V CB -0.186 31.676 31.823 0.065 0.000 0.681 173 V HN 0.325 nan 8.190 nan 0.000 0.462 174 I N -0.451 120.180 120.570 0.102 0.000 2.226 174 I HA -0.247 3.923 4.170 0.000 0.000 0.245 174 I C 2.293 178.493 176.117 0.138 0.000 1.100 174 I CA 1.703 63.065 61.300 0.103 0.000 1.374 174 I CB -0.197 37.848 38.000 0.075 0.000 1.057 174 I HN 0.280 nan 8.210 nan 0.000 0.413 175 L N -0.124 121.206 121.223 0.177 0.000 2.093 175 L HA -0.208 4.133 4.340 0.000 0.000 0.208 175 L C 2.474 179.462 176.870 0.196 0.000 1.085 175 L CA 1.206 56.169 54.840 0.204 0.000 0.755 175 L CB -0.361 41.878 42.059 0.300 0.000 0.904 175 L HN 0.270 nan 8.230 nan 0.000 0.435 176 L N -0.792 120.569 121.223 0.230 0.000 2.044 176 L HA -0.149 4.191 4.340 0.000 0.000 0.205 176 L C 2.819 179.848 176.870 0.264 0.000 1.075 176 L CA 1.156 56.126 54.840 0.215 0.000 0.747 176 L CB -0.331 41.856 42.059 0.213 0.000 0.903 176 L HN 0.134 nan 8.230 nan 0.000 0.435 177 R N -0.432 120.209 120.500 0.235 0.000 2.120 177 R HA -0.141 4.199 4.340 0.000 0.000 0.234 177 R C 2.286 178.783 176.300 0.330 0.000 1.123 177 R CA 1.239 57.514 56.100 0.292 0.000 0.975 177 R CB -0.406 29.996 30.300 0.171 0.000 0.866 177 R HN 0.368 nan 8.270 nan 0.000 0.446 178 A N 0.128 123.063 122.820 0.193 0.000 1.929 178 A HA -0.014 4.306 4.320 0.000 0.000 0.216 178 A C 2.004 179.600 177.584 0.019 0.000 1.176 178 A CA 1.600 53.699 52.037 0.103 0.000 0.628 178 A CB -0.268 18.782 19.000 0.084 0.000 0.816 178 A HN 0.437 nan 8.150 nan 0.000 0.444 179 G N -1.509 107.316 108.800 0.042 0.000 3.377 179 G HA2 0.142 4.102 3.960 0.000 0.000 0.257 179 G HA3 0.142 4.102 3.960 0.000 0.000 0.257 179 G C 1.144 175.986 174.900 -0.097 0.000 1.038 179 G CA 0.439 45.502 45.100 -0.062 0.000 0.809 179 G HN 0.715 nan 8.290 nan 0.000 0.526 180 W N 2.654 123.936 121.300 -0.030 0.000 2.338 180 W HA -0.210 4.450 4.660 -0.000 0.000 0.304 180 W C 1.485 177.967 176.519 -0.061 0.000 1.212 180 W CA 1.188 58.506 57.345 -0.046 0.000 1.264 180 W CB -0.911 28.543 29.460 -0.011 0.000 1.142 180 W HN 0.303 nan 8.180 nan 0.000 0.512 181 N N 1.398 119.373 118.700 -1.209 0.000 2.309 181 N HA -0.221 4.519 4.740 0.000 0.000 0.182 181 N C 1.340 176.528 175.510 -0.537 0.000 1.018 181 N CA 1.838 54.178 53.050 -1.183 0.000 0.876 181 N CB -0.969 36.640 38.487 -1.464 0.000 0.972 181 N HN 0.471 nan 8.380 nan 0.000 0.434 182 E N 0.356 120.300 120.200 -0.426 0.000 2.140 182 E HA 0.122 4.472 4.350 0.000 0.000 0.191 182 E C 2.163 178.574 176.600 -0.315 0.000 0.973 182 E CA 0.185 56.389 56.400 -0.326 0.000 0.829 182 E CB 0.028 29.571 29.700 -0.261 0.000 0.781 182 E HN 0.256 nan 8.360 nan 0.000 0.466 183 L N 0.947 121.996 121.223 -0.289 0.000 2.083 183 L HA -0.199 4.141 4.340 0.000 0.000 0.209 183 L C 2.400 179.057 176.870 -0.355 0.000 1.083 183 L CA 1.022 55.647 54.840 -0.358 0.000 0.752 183 L CB -0.346 41.483 42.059 -0.383 0.000 0.899 183 L HN 0.159 nan 8.230 nan 0.000 0.433 184 L N -0.802 120.285 121.223 -0.227 0.000 2.109 184 L HA -0.168 4.172 4.340 0.000 0.000 0.207 184 L C 2.444 179.080 176.870 -0.391 0.000 1.086 184 L CA 1.116 55.870 54.840 -0.143 0.000 0.760 184 L CB -0.313 41.816 42.059 0.115 0.000 0.910 184 L HN 0.215 nan 8.230 nan 0.000 0.437 185 I N 0.058 120.312 120.570 -0.526 0.000 2.252 185 I HA -0.227 3.943 4.170 0.000 0.000 0.245 185 I C 2.761 178.274 176.117 -1.006 0.000 1.102 185 I CA 1.052 61.738 61.300 -1.024 0.000 1.385 185 I CB -0.316 37.372 38.000 -0.519 0.000 1.064 185 I HN 0.171 nan 8.210 nan 0.000 0.414 186 A N -0.159 122.313 122.820 -0.579 0.000 1.969 186 A HA -0.160 4.160 4.320 0.000 0.000 0.218 186 A C 2.457 179.814 177.584 -0.380 0.000 1.169 186 A CA 1.931 53.717 52.037 -0.419 0.000 0.635 186 A CB -0.536 18.273 19.000 -0.317 0.000 0.810 186 A HN 0.365 nan 8.150 nan 0.000 0.445 187 S N -0.133 115.320 115.700 -0.410 0.000 2.345 187 S HA -0.105 4.365 4.470 0.000 0.000 0.220 187 S C 1.621 176.152 174.600 -0.114 0.000 1.031 187 S CA 1.657 59.709 58.200 -0.246 0.000 0.996 187 S CB -0.575 62.489 63.200 -0.228 0.000 0.882 187 S HN 0.863 nan 8.310 nan 0.000 0.445 188 F N 1.661 121.573 119.950 -0.064 0.000 2.456 188 F HA 0.269 4.796 4.527 0.000 0.000 0.298 188 F C 2.052 177.810 175.800 -0.070 0.000 1.104 188 F CA 0.230 58.196 58.000 -0.056 0.000 1.435 188 F CB -1.148 37.819 39.000 -0.054 0.000 1.078 188 F HN -0.024 nan 8.300 nan 0.000 0.546 189 S N -0.006 115.582 115.700 -0.186 0.000 2.368 189 S HA -0.258 4.212 4.470 0.000 0.000 0.225 189 S C 1.832 176.420 174.600 -0.021 0.000 1.030 189 S CA 1.733 59.879 58.200 -0.091 0.000 0.999 189 S CB -0.723 62.340 63.200 -0.228 0.000 0.844 189 S HN 0.711 nan 8.310 nan 0.000 0.459 190 H N 0.855 119.858 119.070 -0.111 0.000 2.547 190 H HA 0.236 4.792 4.556 0.000 0.000 0.272 190 H C 2.126 177.437 175.328 -0.029 0.000 0.989 190 H CA 0.788 56.794 56.048 -0.070 0.000 1.214 190 H CB 0.087 29.797 29.762 -0.087 0.000 1.389 190 H HN 0.142 nan 8.280 nan 0.000 0.577 191 R N -0.105 120.394 120.500 -0.002 0.000 2.093 191 R HA -0.020 4.320 4.340 0.000 0.000 0.224 191 R C 0.817 177.086 176.300 -0.051 0.000 1.101 191 R CA 1.236 57.327 56.100 -0.015 0.000 0.979 191 R CB 0.181 30.519 30.300 0.063 0.000 0.877 191 R HN 0.368 nan 8.270 nan 0.000 0.441 192 S N 0.470 116.148 115.700 -0.037 0.000 2.582 192 S HA 0.162 4.632 4.470 0.000 0.000 0.249 192 S C 1.217 175.777 174.600 -0.067 0.000 1.072 192 S CA -0.411 57.760 58.200 -0.049 0.000 1.115 192 S CB 0.155 63.322 63.200 -0.056 0.000 0.790 192 S HN 0.161 nan 8.310 nan 0.000 0.459 193 I N 1.907 122.411 120.570 -0.111 0.000 2.761 193 I HA -0.038 4.132 4.170 0.000 0.000 0.261 193 I C 1.218 177.297 176.117 -0.062 0.000 1.198 193 I CA 0.827 62.061 61.300 -0.110 0.000 1.482 193 I CB -0.785 37.097 38.000 -0.197 0.000 1.100 193 I HN 0.324 nan 8.210 nan 0.000 0.445 194 D N 0.672 121.044 120.400 -0.047 0.000 2.323 194 D HA 0.038 4.678 4.640 0.000 0.000 0.218 194 D C 1.118 177.428 176.300 0.016 0.000 0.973 194 D CA 0.475 54.467 54.000 -0.014 0.000 0.890 194 D CB 0.385 41.179 40.800 -0.011 0.000 1.011 194 D HN 0.234 nan 8.370 nan 0.000 0.499 195 V N -0.798 119.132 119.914 0.026 0.000 2.881 195 V HA 0.620 4.741 4.120 0.000 0.000 0.303 195 V C 0.181 176.311 176.094 0.059 0.000 1.070 195 V CA -0.852 61.493 62.300 0.075 0.000 1.074 195 V CB 0.498 32.393 31.823 0.119 0.000 1.012 195 V HN 0.085 nan 8.190 nan 0.000 0.482 196 K N 1.155 121.616 120.400 0.102 0.000 2.156 196 K HA 0.453 4.773 4.320 0.000 0.000 0.271 196 K C 0.142 176.822 176.600 0.133 0.000 0.995 196 K CA 0.026 56.371 56.287 0.098 0.000 0.890 196 K CB -0.023 nan 32.500 nan 0.000 1.073 196 K HN 1.101 nan 8.250 nan 0.000 0.454 197 D N 0.779 121.250 120.400 0.118 0.000 2.720 197 D HA -0.160 4.480 4.640 0.000 0.000 0.229 197 D C -0.288 176.161 176.300 0.250 0.000 1.198 197 D CA 1.840 55.953 54.000 0.188 0.000 0.639 197 D CB -1.441 39.489 40.800 0.216 0.000 1.003 197 D HN 0.898 nan 8.370 nan 0.000 0.411 198 S N -1.824 113.932 115.700 0.093 0.000 2.567 198 S HA 0.513 4.983 4.470 0.000 0.000 0.270 198 S C 0.405 174.910 174.600 -0.158 0.000 1.152 198 S CA -1.126 57.060 58.200 -0.024 0.000 0.835 198 S CB 1.396 64.289 63.200 -0.513 0.000 1.115 198 S HN -0.064 nan 8.310 nan 0.000 0.459 199 I N 0.418 120.893 120.570 -0.158 0.000 2.556 199 I HA 0.229 4.399 4.170 0.000 0.000 0.251 199 I C 0.665 176.675 176.117 -0.177 0.000 1.105 199 I CA 0.658 61.844 61.300 -0.190 0.000 1.436 199 I CB -0.730 37.135 38.000 -0.226 0.000 1.139 199 I HN 0.891 nan 8.210 nan 0.000 0.438 200 L N 1.239 122.311 121.223 -0.251 0.000 3.177 200 L HA -0.193 4.147 4.340 0.000 0.000 0.640 200 L C -0.495 176.325 176.870 -0.084 0.000 1.018 200 L CA 0.182 54.927 54.840 -0.158 0.000 1.288 200 L CB -1.129 40.869 42.059 -0.102 0.000 1.594 200 L HN -0.110 nan 8.230 nan 0.000 0.796 201 L N 3.028 124.192 121.223 -0.099 0.000 2.479 201 L HA 0.724 5.064 4.340 0.000 0.000 0.248 201 L C 1.884 178.756 176.870 0.004 0.000 1.205 201 L CA -0.139 54.654 54.840 -0.078 0.000 0.817 201 L CB 0.366 42.361 42.059 -0.108 0.000 1.162 201 L HN 1.092 nan 8.230 nan 0.000 0.486 202 A N -0.222 122.619 122.820 0.035 0.000 2.981 202 A HA 0.561 4.881 4.320 0.000 0.000 0.280 202 A C 1.053 178.655 177.584 0.030 0.000 1.797 202 A CA 0.818 52.882 52.037 0.044 0.000 1.456 202 A CB -1.296 17.738 19.000 0.057 0.000 1.057 202 A HN 1.603 nan 8.150 nan 0.000 0.602 203 S N -0.882 114.833 115.700 0.026 0.000 1.574 203 S HA 0.376 4.846 4.470 0.000 0.000 0.114 203 S C 1.544 176.158 174.600 0.025 0.000 0.516 203 S CA 1.034 59.248 58.200 0.023 0.000 1.633 203 S CB -0.803 nan 63.200 nan 0.000 0.859 203 S HN 2.182 nan 8.310 nan 0.000 0.309 204 G N -0.803 108.014 108.800 0.028 0.000 2.813 204 G HA2 0.413 4.373 3.960 0.000 0.000 0.194 204 G HA3 0.413 4.373 3.960 0.000 0.000 0.194 204 G C 0.928 175.860 174.900 0.053 0.000 1.010 204 G CA 0.656 45.781 45.100 0.041 0.000 0.771 204 G HN 1.831 nan 8.290 nan 0.000 0.485 205 L N 2.651 123.890 121.223 0.028 0.000 2.838 205 L HA 0.466 4.806 4.340 0.000 0.000 0.287 205 L C 0.835 177.718 176.870 0.021 0.000 1.124 205 L CA 0.778 55.632 54.840 0.023 0.000 1.091 205 L CB -1.516 nan 42.059 nan 0.000 1.448 205 L HN 0.510 nan 8.230 nan 0.000 0.455 206 H N 3.643 122.690 119.070 -0.038 0.000 3.109 206 H HA 0.431 4.987 4.556 0.000 0.000 0.266 206 H C -0.642 174.628 175.328 -0.097 0.000 1.334 206 H CA -0.088 55.913 56.048 -0.078 0.000 1.456 206 H CB 0.806 30.519 29.762 -0.083 0.000 1.587 206 H HN 0.536 nan 8.280 nan 0.000 0.500 207 V N 5.998 125.804 119.914 -0.181 0.000 2.530 207 V HA 0.070 4.190 4.120 0.000 0.000 0.282 207 V C 0.360 176.403 176.094 -0.084 0.000 1.048 207 V CA -0.217 62.046 62.300 -0.063 0.000 0.997 207 V CB 0.775 32.613 31.823 0.025 0.000 0.987 207 V HN 0.765 nan 8.190 nan 0.000 0.477 208 H N 2.519 121.584 119.070 -0.008 0.000 2.595 208 H HA 0.408 4.965 4.556 0.000 0.000 0.346 208 H C 1.091 176.204 175.328 -0.358 0.000 1.181 208 H CA -0.670 55.374 56.048 -0.007 0.000 1.242 208 H CB 1.402 31.207 29.762 0.072 0.000 1.652 208 H HN 0.516 nan 8.280 nan 0.000 0.548 209 R N 0.410 120.908 120.500 -0.004 0.000 2.081 209 R HA -0.191 4.149 4.340 0.000 0.000 0.235 209 R C 1.907 178.171 176.300 -0.060 0.000 1.131 209 R CA 1.574 57.562 56.100 -0.186 0.000 0.960 209 R CB -0.271 30.160 30.300 0.218 0.000 0.856 209 R HN 0.732 nan 8.270 nan 0.000 0.436 210 H N -0.492 118.531 119.070 -0.079 0.000 2.389 210 H HA -0.076 4.480 4.556 0.000 0.000 0.299 210 H C 2.037 177.324 175.328 -0.068 0.000 1.081 210 H CA 1.718 57.719 56.048 -0.078 0.000 1.345 210 H CB 0.103 29.807 29.762 -0.097 0.000 1.393 210 H HN 0.252 nan 8.280 nan 0.000 0.520 211 S N -0.080 115.559 115.700 -0.102 0.000 2.382 211 S HA -0.118 4.352 4.470 0.000 0.000 0.228 211 S C 2.367 176.818 174.600 -0.249 0.000 1.027 211 S CA 1.125 59.230 58.200 -0.157 0.000 0.991 211 S CB -0.374 62.794 63.200 -0.053 0.000 0.823 211 S HN 0.576 nan 8.310 nan 0.000 0.469 212 A N 0.391 122.978 122.820 -0.389 0.000 1.898 212 A HA -0.026 4.294 4.320 0.000 0.000 0.216 212 A C 1.836 179.242 177.584 -0.297 0.000 1.181 212 A CA 1.754 53.532 52.037 -0.432 0.000 0.620 212 A CB -1.138 17.319 19.000 -0.905 0.000 0.819 212 A HN 0.701 nan 8.150 nan 0.000 0.442 213 H N -0.487 118.407 119.070 -0.292 0.000 2.457 213 H HA -0.040 4.516 4.556 0.000 0.000 0.294 213 H C 2.203 177.402 175.328 -0.214 0.000 1.064 213 H CA 1.547 57.478 56.048 -0.194 0.000 1.330 213 H CB 0.157 29.830 29.762 -0.148 0.000 1.395 213 H HN 0.409 nan 8.280 nan 0.000 0.541 214 Q N -0.143 119.539 119.800 -0.197 0.000 2.137 214 Q HA 0.096 4.436 4.340 0.000 0.000 0.198 214 Q C 2.534 178.446 176.000 -0.147 0.000 0.960 214 Q CA 0.987 56.667 55.803 -0.204 0.000 0.847 214 Q CB -0.282 28.282 28.738 -0.291 0.000 0.915 214 Q HN 0.498 nan 8.270 nan 0.000 0.448 215 A N -0.027 122.695 122.820 -0.163 0.000 2.070 215 A HA 0.085 4.405 4.320 0.000 0.000 0.220 215 A C 1.639 179.139 177.584 -0.140 0.000 1.159 215 A CA 1.776 53.724 52.037 -0.150 0.000 0.656 215 A CB -0.407 18.486 19.000 -0.178 0.000 0.800 215 A HN 0.488 nan 8.150 nan 0.000 0.453 216 G N -2.402 106.315 108.800 -0.138 0.000 2.179 216 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 216 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 216 G C 0.553 175.382 174.900 -0.118 0.000 0.990 216 G CA 0.542 45.576 45.100 -0.111 0.000 0.646 216 G HN 1.668 nan 8.290 nan 0.000 0.517 217 V N -0.867 118.956 119.914 -0.152 0.000 2.908 217 V HA 0.758 4.879 4.120 0.000 0.000 0.369 217 V C 1.530 177.545 176.094 -0.131 0.000 1.259 217 V CA 0.794 63.047 62.300 -0.078 0.000 1.406 217 V CB -0.119 31.658 31.823 -0.077 0.000 1.475 217 V HN 0.669 nan 8.190 nan 0.000 0.587 218 G N 2.052 110.666 108.800 -0.311 0.000 2.496 218 G HA2 0.018 3.978 3.960 0.000 0.000 0.214 218 G HA3 0.018 3.978 3.960 0.000 0.000 0.214 218 G C -0.254 174.392 174.900 -0.423 0.000 1.234 218 G CA 1.058 45.663 45.100 -0.826 0.000 0.807 218 G HN 0.616 nan 8.290 nan 0.000 0.543 219 P HA -0.104 nan 4.420 nan 0.000 0.216 219 P C 1.910 179.223 177.300 0.022 0.000 1.153 219 P CA 0.617 63.706 63.100 -0.018 0.000 0.858 219 P CB -0.043 31.654 31.700 -0.005 0.000 0.789 220 I N -1.730 118.858 120.570 0.029 0.000 2.361 220 I HA -0.203 3.967 4.170 0.000 0.000 0.251 220 I C 2.048 178.216 176.117 0.085 0.000 1.133 220 I CA 1.208 62.532 61.300 0.040 0.000 1.413 220 I CB -0.911 37.121 38.000 0.053 0.000 1.073 220 I HN -0.188 nan 8.210 nan 0.000 0.424 221 F N 1.192 121.129 119.950 -0.020 0.000 2.146 221 F HA -0.219 4.308 4.527 0.000 0.000 0.298 221 F C 2.225 178.044 175.800 0.032 0.000 1.096 221 F CA 1.913 59.918 58.000 0.007 0.000 1.275 221 F CB -0.315 38.672 39.000 -0.022 0.000 1.008 221 F HN 0.121 nan 8.300 nan 0.000 0.480 222 D N -0.032 120.512 120.400 0.241 0.000 2.144 222 D HA -0.135 4.505 4.640 0.000 0.000 0.199 222 D C 2.387 178.709 176.300 0.036 0.000 0.984 222 D CA 1.018 55.121 54.000 0.171 0.000 0.834 222 D CB -0.354 40.572 40.800 0.210 0.000 0.955 222 D HN 0.331 nan 8.370 nan 0.000 0.465 223 R N 0.466 120.973 120.500 0.012 0.000 2.080 223 R HA -0.088 4.252 4.340 0.000 0.000 0.236 223 R C 2.446 178.705 176.300 -0.068 0.000 1.137 223 R CA 0.828 56.911 56.100 -0.027 0.000 0.943 223 R CB -0.620 29.659 30.300 -0.036 0.000 0.846 223 R HN 0.084 nan 8.270 nan 0.000 0.431 224 V N 1.767 121.620 119.914 -0.102 0.000 2.380 224 V HA -0.260 3.860 4.120 0.000 0.000 0.251 224 V C 2.333 178.338 176.094 -0.149 0.000 1.063 224 V CA 1.718 63.937 62.300 -0.135 0.000 1.055 224 V CB -0.463 31.272 31.823 -0.146 0.000 0.657 224 V HN 0.269 nan 8.190 nan 0.000 0.455 225 L N 0.238 121.357 121.223 -0.173 0.000 1.993 225 L HA -0.124 4.216 4.340 0.000 0.000 0.206 225 L C 2.830 179.662 176.870 -0.063 0.000 1.074 225 L CA 2.141 56.904 54.840 -0.128 0.000 0.746 225 L CB -1.147 40.852 42.059 -0.100 0.000 0.896 225 L HN 0.525 nan 8.230 nan 0.000 0.435 226 T N -3.394 111.140 114.554 -0.034 0.000 2.962 226 T HA -0.098 4.252 4.350 0.000 0.000 0.270 226 T C 1.427 176.107 174.700 -0.033 0.000 1.088 226 T CA 1.071 63.160 62.100 -0.019 0.000 1.127 226 T CB -0.141 68.728 68.868 0.001 0.000 0.883 226 T HN 0.402 nan 8.240 nan 0.000 0.493 227 E N 0.147 120.319 120.200 -0.048 0.000 2.340 227 E HA 0.301 4.651 4.350 0.000 0.000 0.198 227 E C 1.800 178.358 176.600 -0.069 0.000 0.961 227 E CA 0.157 56.523 56.400 -0.056 0.000 0.905 227 E CB 0.290 29.954 29.700 -0.060 0.000 0.884 227 E HN 0.430 nan 8.360 nan 0.000 0.491 228 L N 0.195 121.369 121.223 -0.081 0.000 2.590 228 L HA 0.065 4.405 4.340 0.000 0.000 0.181 228 L C 2.529 179.356 176.870 -0.072 0.000 1.134 228 L CA 0.298 55.084 54.840 -0.090 0.000 0.850 228 L CB -0.396 41.587 42.059 -0.126 0.000 1.172 228 L HN 0.023 nan 8.230 nan 0.000 0.498 229 V N -2.914 116.955 119.914 -0.075 0.000 2.358 229 V HA -0.191 3.929 4.120 0.000 0.000 0.246 229 V C 2.497 178.563 176.094 -0.046 0.000 1.047 229 V CA 2.237 64.501 62.300 -0.061 0.000 1.035 229 V CB -0.351 31.430 31.823 -0.069 0.000 0.658 229 V HN 0.427 nan 8.190 nan 0.000 0.452 230 S N -0.050 115.625 115.700 -0.042 0.000 2.368 230 S HA -0.178 4.292 4.470 0.000 0.000 0.224 230 S C 2.109 176.693 174.600 -0.027 0.000 1.029 230 S CA 1.569 59.752 58.200 -0.028 0.000 0.988 230 S CB -0.399 62.788 63.200 -0.021 0.000 0.838 230 S HN 0.660 nan 8.310 nan 0.000 0.462 231 K N 0.789 121.169 120.400 -0.034 0.000 2.097 231 K HA 0.074 4.394 4.320 0.000 0.000 0.205 231 K C 2.137 178.719 176.600 -0.030 0.000 1.050 231 K CA 1.114 57.380 56.287 -0.034 0.000 0.938 231 K CB -0.600 31.874 32.500 -0.043 0.000 0.718 231 K HN 0.479 nan 8.250 nan 0.000 0.442 232 M N 0.147 119.732 119.600 -0.026 0.000 2.117 232 M HA -0.133 4.347 4.480 0.000 0.000 0.262 232 M C 2.418 178.716 176.300 -0.004 0.000 1.065 232 M CA 1.456 56.755 55.300 -0.002 0.000 1.114 232 M CB -0.191 32.425 32.600 0.028 0.000 1.361 232 M HN 0.062 nan 8.290 nan 0.000 0.408 233 R N 0.584 121.072 120.500 -0.019 0.000 2.062 233 R HA -0.163 4.177 4.340 0.000 0.000 0.231 233 R C 1.429 177.723 176.300 -0.010 0.000 1.136 233 R CA 2.001 58.090 56.100 -0.019 0.000 0.948 233 R CB -0.302 29.985 30.300 -0.022 0.000 0.845 233 R HN 0.277 nan 8.270 nan 0.000 0.430 234 D N 0.161 120.554 120.400 -0.011 0.000 2.221 234 D HA -0.190 4.450 4.640 0.000 0.000 0.204 234 D C 1.653 177.946 176.300 -0.011 0.000 0.982 234 D CA 1.118 55.113 54.000 -0.008 0.000 0.857 234 D CB -0.036 40.758 40.800 -0.011 0.000 0.934 234 D HN 0.305 nan 8.370 nan 0.000 0.475 235 M N -0.573 119.015 119.600 -0.020 0.000 2.509 235 M HA 0.065 4.545 4.480 0.000 0.000 0.250 235 M C 1.188 177.462 176.300 -0.043 0.000 1.132 235 M CA 0.420 55.697 55.300 -0.038 0.000 1.080 235 M CB 0.117 32.687 32.600 -0.050 0.000 1.408 235 M HN 0.074 nan 8.290 nan 0.000 0.484 236 M N 0.802 120.397 119.600 -0.008 0.000 2.302 236 M HA -0.216 4.264 4.480 0.000 0.000 0.200 236 M C 0.021 176.337 176.300 0.026 0.000 0.366 236 M CA 1.133 56.446 55.300 0.023 0.000 0.440 236 M CB -3.031 29.600 32.600 0.052 0.000 1.475 236 M HN 0.588 nan 8.290 nan 0.000 0.905 237 M N 2.867 122.488 119.600 0.035 0.000 2.327 237 M HA 0.400 4.880 4.480 0.000 0.000 0.353 237 M C 0.641 177.058 176.300 0.196 0.000 1.539 237 M CA 0.987 56.324 55.300 0.063 0.000 1.039 237 M CB 0.254 32.898 32.600 0.073 0.000 1.967 237 M HN 0.896 nan 8.290 nan 0.000 0.459 238 D N 4.537 125.040 120.400 0.171 0.000 2.432 238 D HA 0.373 5.013 4.640 0.000 0.000 0.258 238 D C 0.926 177.273 176.300 0.080 0.000 1.146 238 D CA -0.111 54.021 54.000 0.220 0.000 1.015 238 D CB 0.589 41.562 40.800 0.288 0.000 1.107 238 D HN 0.525 nan 8.370 nan 0.000 0.529 239 K N -0.551 119.894 120.400 0.076 0.000 2.148 239 K HA -0.090 4.230 4.320 0.000 0.000 0.204 239 K C 2.026 178.565 176.600 -0.103 0.000 1.050 239 K CA 1.984 58.234 56.287 -0.061 0.000 0.942 239 K CB -1.441 31.088 32.500 0.047 0.000 0.724 239 K HN 0.637 nan 8.250 nan 0.000 0.446 240 T N -0.318 114.176 114.554 -0.099 0.000 3.023 240 T HA -0.049 4.302 4.350 0.000 0.000 0.266 240 T C 1.757 176.321 174.700 -0.225 0.000 1.093 240 T CA 1.512 63.476 62.100 -0.228 0.000 1.129 240 T CB -0.155 68.431 68.868 -0.469 0.000 0.899 240 T HN 0.666 nan 8.240 nan 0.000 0.491 241 E N 0.197 120.335 120.200 -0.104 0.000 2.051 241 E HA 0.036 4.386 4.350 0.000 0.000 0.189 241 E C 2.051 178.612 176.600 -0.064 0.000 0.979 241 E CA 0.901 57.293 56.400 -0.012 0.000 0.803 241 E CB -0.220 29.521 29.700 0.068 0.000 0.761 241 E HN 0.334 nan 8.360 nan 0.000 0.451 242 L N 0.918 122.044 121.223 -0.163 0.000 2.012 242 L HA -0.121 4.219 4.340 0.000 0.000 0.210 242 L C 2.199 178.995 176.870 -0.122 0.000 1.073 242 L CA 2.267 56.963 54.840 -0.240 0.000 0.748 242 L CB -0.841 40.890 42.059 -0.548 0.000 0.891 242 L HN 0.146 nan 8.230 nan 0.000 0.431 243 G N -1.439 107.325 108.800 -0.062 0.000 2.442 243 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 243 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 243 G C 1.522 176.489 174.900 0.112 0.000 1.141 243 G CA 1.090 46.242 45.100 0.087 0.000 0.763 243 G HN 0.559 nan 8.290 nan 0.000 0.554 244 C N 0.001 119.328 119.300 0.045 0.000 2.486 244 C HA 0.210 4.670 4.460 0.000 0.000 0.279 244 C C 2.873 177.920 174.990 0.096 0.000 1.302 244 C CA 0.155 59.224 59.018 0.083 0.000 1.720 244 C CB -1.021 26.776 27.740 0.096 0.000 2.030 244 C HN 0.416 nan 8.230 nan 0.000 0.490 245 L N 0.558 121.808 121.223 0.046 0.000 2.012 245 L HA -0.197 4.143 4.340 0.000 0.000 0.210 245 L C 2.905 179.779 176.870 0.006 0.000 1.073 245 L CA 1.682 56.531 54.840 0.015 0.000 0.748 245 L CB -0.698 41.333 42.059 -0.046 0.000 0.891 245 L HN 0.375 nan 8.230 nan 0.000 0.431 246 R N -0.220 120.275 120.500 -0.007 0.000 2.081 246 R HA -0.146 4.195 4.340 0.000 0.000 0.235 246 R C 2.427 178.822 176.300 0.158 0.000 1.131 246 R CA 1.309 57.395 56.100 -0.023 0.000 0.960 246 R CB -0.502 29.695 30.300 -0.170 0.000 0.856 246 R HN 0.370 nan 8.270 nan 0.000 0.436 247 A N 0.741 123.684 122.820 0.205 0.000 1.908 247 A HA -0.132 4.188 4.320 0.000 0.000 0.218 247 A C 2.364 179.904 177.584 -0.074 0.000 1.181 247 A CA 1.468 53.489 52.037 -0.027 0.000 0.627 247 A CB -0.596 18.397 19.000 -0.013 0.000 0.818 247 A HN 0.126 nan 8.150 nan 0.000 0.445 248 V N -0.402 119.577 119.914 0.108 0.000 2.343 248 V HA -0.236 3.884 4.120 0.000 0.000 0.247 248 V C 2.585 178.747 176.094 0.114 0.000 1.051 248 V CA 1.977 64.389 62.300 0.186 0.000 1.036 248 V CB -0.660 31.282 31.823 0.199 0.000 0.654 248 V HN 0.388 nan 8.190 nan 0.000 0.451 249 V N -0.393 119.542 119.914 0.036 0.000 2.295 249 V HA -0.254 3.866 4.120 0.000 0.000 0.246 249 V C 2.374 178.467 176.094 -0.001 0.000 1.049 249 V CA 2.134 64.433 62.300 -0.002 0.000 1.024 249 V CB -0.597 31.187 31.823 -0.066 0.000 0.648 249 V HN 0.523 nan 8.190 nan 0.000 0.447 250 L N -0.340 120.851 121.223 -0.053 0.000 2.013 250 L HA -0.118 4.222 4.340 0.000 0.000 0.212 250 L C 1.161 178.007 176.870 -0.041 0.000 1.073 250 L CA 1.886 56.657 54.840 -0.115 0.000 0.753 250 L CB -0.611 41.261 42.059 -0.312 0.000 0.890 250 L HN 0.272 nan 8.230 nan 0.000 0.432 251 F N 1.105 121.127 119.950 0.120 0.000 2.661 251 F HA 0.231 4.758 4.527 0.000 0.000 0.356 251 F C 0.569 176.425 175.800 0.094 0.000 1.244 251 F CA -0.862 57.206 58.000 0.113 0.000 1.290 251 F CB -1.596 37.462 39.000 0.098 0.000 1.677 251 F HN 0.112 nan 8.300 nan 0.000 0.649 252 N N 4.183 123.023 118.700 0.232 0.000 2.420 252 N HA 0.212 4.952 4.740 0.000 0.000 0.249 252 N C -1.668 173.924 175.510 0.137 0.000 1.033 252 N CA -2.306 50.835 53.050 0.152 0.000 0.944 252 N CB 1.305 39.851 38.487 0.098 0.000 1.113 252 N HN 0.026 nan 8.380 nan 0.000 0.502 253 P HA 0.066 nan 4.420 nan 0.000 0.236 253 P C -0.174 177.169 177.300 0.071 0.000 1.177 253 P CA 0.587 63.744 63.100 0.095 0.000 0.773 253 P CB 0.600 32.355 31.700 0.092 0.000 0.878 254 D N -0.178 120.261 120.400 0.065 0.000 2.355 254 D HA 0.001 4.641 4.640 0.000 0.000 0.218 254 D C 0.839 177.166 176.300 0.046 0.000 1.004 254 D CA 0.078 54.106 54.000 0.047 0.000 0.880 254 D CB 0.070 40.892 40.800 0.036 0.000 0.911 254 D HN 0.032 nan 8.370 nan 0.000 0.528 255 V N 1.421 121.370 119.914 0.057 0.000 2.928 255 V HA 0.155 4.275 4.120 0.000 0.000 0.307 255 V C 0.581 176.704 176.094 0.049 0.000 1.105 255 V CA 0.175 62.510 62.300 0.057 0.000 1.223 255 V CB 0.511 32.379 31.823 0.075 0.000 0.930 255 V HN 0.227 nan 8.190 nan 0.000 0.499 256 K N 4.690 125.117 120.400 0.045 0.000 2.276 256 K HA 0.296 4.616 4.320 0.000 0.000 0.283 256 K C 0.518 177.140 176.600 0.037 0.000 1.044 256 K CA 0.100 56.409 56.287 0.037 0.000 0.944 256 K CB -0.236 nan 32.500 nan 0.000 1.012 256 K HN 0.972 nan 8.250 nan 0.000 0.472 257 N N 1.597 120.315 118.700 0.031 0.000 2.671 257 N HA -0.136 4.605 4.740 0.000 0.000 0.261 257 N C -1.901 173.626 175.510 0.029 0.000 1.053 257 N CA 0.818 53.885 53.050 0.028 0.000 0.732 257 N CB -0.840 37.662 38.487 0.025 0.000 0.887 257 N HN 0.654 nan 8.380 nan 0.000 0.546 258 P HA 0.053 nan 4.420 nan 0.000 0.212 258 P C 1.156 178.469 177.300 0.020 0.000 1.179 258 P CA 2.649 65.768 63.100 0.031 0.000 0.898 258 P CB 0.185 31.909 31.700 0.039 0.000 0.775 259 S N -2.904 112.808 115.700 0.021 0.000 1.210 259 S HA -0.066 4.404 4.470 0.000 0.000 0.253 259 S C 0.254 174.869 174.600 0.025 0.000 0.596 259 S CA 0.424 58.634 58.200 0.017 0.000 0.954 259 S CB -1.755 nan 63.200 nan 0.000 0.873 259 S HN 0.279 nan 8.310 nan 0.000 0.485 260 D N 1.143 121.563 120.400 0.033 0.000 2.411 260 D HA 0.478 5.118 4.640 0.000 0.000 0.239 260 D C 1.056 177.395 176.300 0.064 0.000 1.307 260 D CA 0.623 54.656 54.000 0.055 0.000 0.930 260 D CB 1.025 41.882 40.800 0.095 0.000 1.395 260 D HN 0.400 nan 8.370 nan 0.000 0.536 261 S N 0.959 116.690 115.700 0.051 0.000 2.402 261 S HA -0.109 4.361 4.470 0.000 0.000 0.229 261 S C 2.022 176.656 174.600 0.056 0.000 1.021 261 S CA 0.902 59.134 58.200 0.053 0.000 0.974 261 S CB 0.079 63.306 63.200 0.044 0.000 0.800 261 S HN 0.351 nan 8.310 nan 0.000 0.484 262 A N 1.910 124.759 122.820 0.048 0.000 1.930 262 A HA -0.125 4.195 4.320 0.000 0.000 0.217 262 A C 2.206 179.815 177.584 0.043 0.000 1.175 262 A CA 1.598 53.653 52.037 0.030 0.000 0.627 262 A CB -1.132 17.872 19.000 0.006 0.000 0.815 262 A HN 0.647 nan 8.150 nan 0.000 0.443 263 H N 0.378 119.420 119.070 -0.047 0.000 2.321 263 H HA -0.030 4.526 4.556 0.000 0.000 0.300 263 H C 1.870 177.136 175.328 -0.103 0.000 1.087 263 H CA 1.874 57.876 56.048 -0.078 0.000 1.319 263 H CB -0.298 29.424 29.762 -0.065 0.000 1.379 263 H HN 0.468 nan 8.280 nan 0.000 0.501 264 I N 0.508 121.137 120.570 0.098 0.000 2.142 264 I HA -0.226 3.944 4.170 0.000 0.000 0.240 264 I C 2.619 178.742 176.117 0.010 0.000 1.078 264 I CA 1.137 62.454 61.300 0.027 0.000 1.343 264 I CB -0.301 37.749 38.000 0.083 0.000 1.046 264 I HN 0.213 nan 8.210 nan 0.000 0.405 265 E N 0.816 121.039 120.200 0.040 0.000 2.086 265 E HA -0.267 4.083 4.350 0.000 0.000 0.205 265 E C 2.358 178.944 176.600 -0.023 0.000 1.027 265 E CA 2.116 58.536 56.400 0.033 0.000 0.830 265 E CB -0.310 29.411 29.700 0.035 0.000 0.751 265 E HN 0.420 nan 8.360 nan 0.000 0.456 266 S N 0.730 116.398 115.700 -0.053 0.000 2.368 266 S HA -0.093 4.377 4.470 0.000 0.000 0.225 266 S C 2.151 176.635 174.600 -0.193 0.000 1.030 266 S CA 0.695 58.828 58.200 -0.112 0.000 0.999 266 S CB -0.185 62.940 63.200 -0.126 0.000 0.844 266 S HN 0.197 nan 8.310 nan 0.000 0.459 267 L N 0.861 121.924 121.223 -0.267 0.000 2.017 267 L HA -0.127 4.213 4.340 0.000 0.000 0.208 267 L C 2.708 179.327 176.870 -0.419 0.000 1.073 267 L CA 1.484 56.010 54.840 -0.525 0.000 0.745 267 L CB -0.550 40.812 42.059 -1.161 0.000 0.894 267 L HN 0.264 nan 8.230 nan 0.000 0.432 268 R N 0.563 120.924 120.500 -0.231 0.000 2.096 268 R HA -0.241 4.099 4.340 0.000 0.000 0.240 268 R C 2.450 178.556 176.300 -0.323 0.000 1.139 268 R CA 2.309 58.420 56.100 0.018 0.000 0.952 268 R CB -0.360 30.037 30.300 0.161 0.000 0.854 268 R HN 0.432 nan 8.270 nan 0.000 0.436 269 E N 1.199 121.122 120.200 -0.461 0.000 2.058 269 E HA -0.240 4.110 4.350 0.000 0.000 0.194 269 E C 1.883 178.040 176.600 -0.738 0.000 0.997 269 E CA 1.859 57.709 56.400 -0.917 0.000 0.801 269 E CB -0.564 28.937 29.700 -0.332 0.000 0.746 269 E HN 0.625 nan 8.360 nan 0.000 0.450 270 K N -0.163 120.023 120.400 -0.356 0.000 2.209 270 K HA -0.008 4.312 4.320 0.000 0.000 0.204 270 K C 2.275 178.805 176.600 -0.117 0.000 1.048 270 K CA 1.038 57.207 56.287 -0.196 0.000 0.940 270 K CB -0.083 32.335 32.500 -0.136 0.000 0.729 270 K HN 0.279 nan 8.250 nan 0.000 0.451 271 V N 0.953 120.806 119.914 -0.101 0.000 2.239 271 V HA -0.263 3.857 4.120 0.000 0.000 0.242 271 V C 2.146 178.306 176.094 0.109 0.000 1.038 271 V CA 1.741 64.078 62.300 0.062 0.000 1.002 271 V CB -0.673 31.273 31.823 0.204 0.000 0.641 271 V HN 0.363 nan 8.190 nan 0.000 0.449 272 Y N 0.654 121.078 120.300 0.206 0.000 2.421 272 Y HA 0.124 4.674 4.550 0.000 0.000 0.292 272 Y C 2.310 178.309 175.900 0.166 0.000 1.136 272 Y CA 0.884 59.170 58.100 0.311 0.000 1.255 272 Y CB -0.872 37.830 38.460 0.404 0.000 0.991 272 Y HN 0.098 nan 8.280 nan 0.000 0.552 273 A N 1.120 124.021 122.820 0.135 0.000 1.858 273 A HA -0.197 4.123 4.320 0.000 0.000 0.216 273 A C 2.397 179.987 177.584 0.010 0.000 1.190 273 A CA 2.189 54.256 52.037 0.050 0.000 0.617 273 A CB -1.235 17.743 19.000 -0.036 0.000 0.827 273 A HN 0.512 nan 8.150 nan 0.000 0.443 274 S N -0.324 115.399 115.700 0.039 0.000 2.402 274 S HA -0.049 4.421 4.470 0.000 0.000 0.229 274 S C 1.818 176.493 174.600 0.125 0.000 1.021 274 S CA 1.006 59.245 58.200 0.065 0.000 0.974 274 S CB -0.301 62.937 63.200 0.064 0.000 0.800 274 S HN 0.483 nan 8.310 nan 0.000 0.484 275 L N 1.766 123.096 121.223 0.179 0.000 2.109 275 L HA -0.017 4.323 4.340 0.000 0.000 0.207 275 L C 2.351 179.366 176.870 0.241 0.000 1.086 275 L CA 1.798 56.808 54.840 0.283 0.000 0.760 275 L CB -0.742 41.551 42.059 0.390 0.000 0.910 275 L HN 0.388 nan 8.230 nan 0.000 0.437 276 E N -0.283 119.852 120.200 -0.108 0.000 2.106 276 E HA -0.191 4.160 4.350 0.000 0.000 0.192 276 E C 2.070 178.569 176.600 -0.168 0.000 0.984 276 E CA 1.124 57.199 56.400 -0.542 0.000 0.806 276 E CB 0.114 29.067 29.700 -1.246 0.000 0.750 276 E HN 0.571 nan 8.360 nan 0.000 0.458 277 A N 0.218 123.002 122.820 -0.061 0.000 1.897 277 A HA -0.174 4.146 4.320 0.000 0.000 0.215 277 A C 1.993 179.619 177.584 0.069 0.000 1.181 277 A CA 1.255 53.292 52.037 0.000 0.000 0.620 277 A CB -0.841 18.170 19.000 0.019 0.000 0.821 277 A HN 0.573 nan 8.150 nan 0.000 0.443 278 Y N 0.452 120.774 120.300 0.035 0.000 2.145 278 Y HA -0.177 4.373 4.550 0.000 0.000 0.286 278 Y C 1.471 177.444 175.900 0.121 0.000 1.145 278 Y CA 0.681 58.827 58.100 0.077 0.000 1.148 278 Y CB -0.604 37.916 38.460 0.101 0.000 0.981 278 Y HN 0.336 nan 8.280 nan 0.000 0.507 279 C N 1.300 120.663 119.300 0.104 0.000 2.758 279 C HA 0.413 4.873 4.460 0.000 0.000 0.371 279 C C 1.361 176.356 174.990 0.008 0.000 1.342 279 C CA 0.680 59.746 59.018 0.080 0.000 2.257 279 C CB -0.389 27.475 27.740 0.207 0.000 2.621 279 C HN 0.730 nan 8.230 nan 0.000 0.730 280 R N 0.259 120.783 120.500 0.039 0.000 3.264 280 R HA -0.054 4.286 4.340 0.000 0.000 0.251 280 R C 0.408 176.683 176.300 -0.041 0.000 0.971 280 R CA 1.741 57.844 56.100 0.007 0.000 0.658 280 R CB -2.495 27.805 30.300 -0.000 0.000 1.095 280 R HN 1.438 nan 8.270 nan 0.000 0.443 281 S N -3.154 112.493 115.700 -0.088 0.000 5.037 281 S HA 0.223 4.694 4.470 0.000 0.000 0.158 281 S C 1.953 176.424 174.600 -0.213 0.000 1.095 281 S CA 1.269 59.392 58.200 -0.128 0.000 1.338 281 S CB -0.743 62.382 63.200 -0.125 0.000 1.762 281 S HN 1.784 nan 8.310 nan 0.000 0.498 282 K N 0.287 120.467 120.400 -0.366 0.000 2.186 282 K HA 0.352 4.672 4.320 0.000 0.000 0.202 282 K C 0.485 176.638 176.600 -0.745 0.000 1.052 282 K CA 1.329 57.261 56.287 -0.592 0.000 0.965 282 K CB -0.582 31.413 32.500 -0.841 0.000 0.746 282 K HN 0.695 nan 8.250 nan 0.000 0.457 283 Y N 0.054 120.267 120.300 -0.146 0.000 2.470 283 Y HA 0.227 4.777 4.550 0.000 0.000 0.352 283 Y C -1.901 173.970 175.900 -0.048 0.000 0.967 283 Y CA -2.200 55.858 58.100 -0.070 0.000 1.121 283 Y CB 1.655 40.089 38.460 -0.044 0.000 1.149 283 Y HN 0.085 nan 8.280 nan 0.000 0.641 284 P HA -0.078 nan 4.420 nan 0.000 0.225 284 P C 0.505 177.827 177.300 0.036 0.000 1.156 284 P CA 1.229 64.342 63.100 0.022 0.000 0.787 284 P CB 0.608 32.300 31.700 -0.015 0.000 0.802 285 D N -0.308 120.119 120.400 0.045 0.000 2.347 285 D HA -0.024 4.616 4.640 0.000 0.000 0.215 285 D C 0.720 177.052 176.300 0.053 0.000 0.976 285 D CA 0.758 54.784 54.000 0.042 0.000 0.884 285 D CB -0.129 40.694 40.800 0.038 0.000 0.915 285 D HN 0.366 nan 8.370 nan 0.000 0.526 286 Q N 0.552 120.398 119.800 0.076 0.000 2.466 286 Q HA 0.202 4.542 4.340 0.000 0.000 0.242 286 Q C -1.768 174.269 176.000 0.061 0.000 1.046 286 Q CA -1.572 54.270 55.803 0.064 0.000 0.841 286 Q CB 1.747 30.525 28.738 0.067 0.000 1.193 286 Q HN 0.001 nan 8.270 nan 0.000 0.508 287 P HA -0.140 nan 4.420 nan 0.000 0.214 287 P C 0.898 178.240 177.300 0.070 0.000 1.162 287 P CA 1.007 64.138 63.100 0.051 0.000 0.879 287 P CB 0.231 31.953 31.700 0.037 0.000 0.786 288 G N -0.606 108.228 108.800 0.056 0.000 3.678 288 G HA2 0.012 3.972 3.960 0.000 0.000 0.287 288 G HA3 0.012 3.972 3.960 0.000 0.000 0.287 288 G C 1.228 176.155 174.900 0.044 0.000 1.280 288 G CA -0.311 44.825 45.100 0.059 0.000 1.118 288 G HN 0.122 nan 8.290 nan 0.000 0.563 289 R N -0.394 120.143 120.500 0.061 0.000 2.073 289 R HA -0.044 4.296 4.340 0.000 0.000 0.229 289 R C 1.925 178.264 176.300 0.065 0.000 1.120 289 R CA 0.803 56.919 56.100 0.027 0.000 0.967 289 R CB -0.261 30.038 30.300 -0.001 0.000 0.862 289 R HN 0.370 nan 8.270 nan 0.000 0.436 290 F N 1.215 121.166 119.950 0.001 0.000 2.126 290 F HA -0.068 4.459 4.527 0.000 0.000 0.299 290 F C 1.384 177.182 175.800 -0.004 0.000 1.096 290 F CA 1.531 59.542 58.000 0.019 0.000 1.255 290 F CB -0.376 38.647 39.000 0.037 0.000 0.997 290 F HN 0.025 nan 8.300 nan 0.000 0.479 291 A N -0.023 122.682 122.820 -0.191 0.000 2.648 291 A HA 0.193 4.513 4.320 0.000 0.000 0.269 291 A C 1.640 179.116 177.584 -0.180 0.000 1.392 291 A CA 0.164 52.028 52.037 -0.289 0.000 1.019 291 A CB -0.761 18.171 19.000 -0.113 0.000 1.009 291 A HN 0.560 nan 8.150 nan 0.000 0.565 292 K N -1.067 119.231 120.400 -0.170 0.000 2.585 292 K HA 0.265 4.585 4.320 0.000 0.000 0.198 292 K C 1.254 177.778 176.600 -0.127 0.000 1.403 292 K CA -0.005 56.212 56.287 -0.116 0.000 1.021 292 K CB -0.012 32.443 32.500 -0.075 0.000 1.558 292 K HN 0.373 nan 8.250 nan 0.000 0.524 293 L N 1.833 122.977 121.223 -0.131 0.000 1.990 293 L HA -0.230 4.110 4.340 0.000 0.000 0.213 293 L C 2.313 179.088 176.870 -0.158 0.000 1.072 293 L CA 1.575 56.344 54.840 -0.120 0.000 0.755 293 L CB -0.508 41.506 42.059 -0.076 0.000 0.889 293 L HN 0.206 nan 8.230 nan 0.000 0.432 294 L N -0.667 120.400 121.223 -0.259 0.000 2.191 294 L HA -0.193 4.147 4.340 0.000 0.000 0.212 294 L C 2.178 178.938 176.870 -0.185 0.000 1.103 294 L CA 0.883 55.568 54.840 -0.259 0.000 0.769 294 L CB -0.312 41.487 42.059 -0.433 0.000 0.908 294 L HN 0.312 nan 8.230 nan 0.000 0.438 295 L N -0.590 120.532 121.223 -0.170 0.000 2.599 295 L HA -0.009 4.331 4.340 0.000 0.000 0.230 295 L C 2.062 178.870 176.870 -0.103 0.000 1.141 295 L CA -0.146 54.619 54.840 -0.125 0.000 0.877 295 L CB -0.273 41.719 42.059 -0.111 0.000 1.009 295 L HN 0.185 nan 8.230 nan 0.000 0.447 296 R N -0.184 120.252 120.500 -0.106 0.000 2.246 296 R HA 0.113 4.453 4.340 0.000 0.000 0.199 296 R C 2.000 178.239 176.300 -0.102 0.000 0.984 296 R CA 0.542 56.584 56.100 -0.098 0.000 1.015 296 R CB -0.408 29.834 30.300 -0.096 0.000 0.930 296 R HN 0.354 nan 8.270 nan 0.000 0.475 297 L N 0.886 122.048 121.223 -0.101 0.000 2.046 297 L HA -0.097 4.243 4.340 0.000 0.000 0.208 297 L C -0.596 176.219 176.870 -0.091 0.000 1.077 297 L CA 1.388 56.171 54.840 -0.096 0.000 0.747 297 L CB -1.703 40.307 42.059 -0.082 0.000 0.896 297 L HN 0.070 nan 8.230 nan 0.000 0.432 298 P HA -0.191 nan 4.420 nan 0.000 0.216 298 P C 1.520 178.771 177.300 -0.082 0.000 1.153 298 P CA 1.884 64.939 63.100 -0.076 0.000 0.858 298 P CB 0.014 31.674 31.700 -0.068 0.000 0.789 299 A N -0.782 121.986 122.820 -0.087 0.000 1.930 299 A HA -0.147 4.173 4.320 0.000 0.000 0.217 299 A C 2.109 179.625 177.584 -0.114 0.000 1.175 299 A CA 1.277 53.259 52.037 -0.092 0.000 0.627 299 A CB -1.614 17.334 19.000 -0.087 0.000 0.815 299 A HN 0.157 nan 8.150 nan 0.000 0.443 300 L N -0.160 120.987 121.223 -0.126 0.000 2.083 300 L HA -0.103 4.237 4.340 0.000 0.000 0.209 300 L C 2.339 179.114 176.870 -0.159 0.000 1.083 300 L CA 2.359 57.105 54.840 -0.157 0.000 0.752 300 L CB -0.632 41.328 42.059 -0.164 0.000 0.899 300 L HN 0.421 nan 8.230 nan 0.000 0.433 301 R N -0.800 119.622 120.500 -0.130 0.000 2.066 301 R HA -0.103 4.237 4.340 0.000 0.000 0.232 301 R C 2.484 178.709 176.300 -0.124 0.000 1.131 301 R CA 1.976 58.002 56.100 -0.122 0.000 0.955 301 R CB -1.146 29.099 30.300 -0.092 0.000 0.851 301 R HN 0.424 nan 8.270 nan 0.000 0.432 302 S N -0.352 115.283 115.700 -0.109 0.000 2.348 302 S HA -0.046 4.424 4.470 0.000 0.000 0.221 302 S C 1.906 176.430 174.600 -0.127 0.000 1.033 302 S CA 1.548 59.688 58.200 -0.102 0.000 1.010 302 S CB -0.287 62.862 63.200 -0.084 0.000 0.891 302 S HN 0.395 nan 8.310 nan 0.000 0.442 303 I N 1.048 121.533 120.570 -0.142 0.000 2.315 303 I HA -0.090 4.080 4.170 0.000 0.000 0.248 303 I C 2.596 178.578 176.117 -0.225 0.000 1.117 303 I CA 1.004 62.202 61.300 -0.170 0.000 1.404 303 I CB -0.762 37.142 38.000 -0.160 0.000 1.071 303 I HN 0.415 nan 8.210 nan 0.000 0.419 304 G N 1.127 109.791 108.800 -0.227 0.000 2.459 304 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 304 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 304 G C 1.537 176.275 174.900 -0.271 0.000 1.183 304 G CA 0.603 45.537 45.100 -0.275 0.000 0.776 304 G HN 0.140 nan 8.290 nan 0.000 0.552 305 L N 0.726 121.827 121.223 -0.203 0.000 2.013 305 L HA -0.073 4.267 4.340 0.000 0.000 0.212 305 L C 2.829 179.587 176.870 -0.186 0.000 1.073 305 L CA 1.568 56.313 54.840 -0.159 0.000 0.753 305 L CB -0.563 41.432 42.059 -0.107 0.000 0.890 305 L HN 0.086 nan 8.230 nan 0.000 0.432 306 K N -1.050 119.221 120.400 -0.216 0.000 2.152 306 K HA -0.143 4.178 4.320 0.000 0.000 0.206 306 K C 2.166 178.474 176.600 -0.486 0.000 1.048 306 K CA 1.558 57.692 56.287 -0.255 0.000 0.933 306 K CB -0.893 31.477 32.500 -0.215 0.000 0.721 306 K HN 0.404 nan 8.250 nan 0.000 0.447 307 C N 0.646 119.546 119.300 -0.666 0.000 2.446 307 C HA 0.026 4.487 4.460 0.000 0.000 0.279 307 C C 2.510 177.007 174.990 -0.822 0.000 1.366 307 C CA 0.217 58.508 59.018 -1.211 0.000 1.763 307 C CB -0.824 26.389 27.740 -0.877 0.000 1.929 307 C HN 0.353 nan 8.230 nan 0.000 0.509 308 L N 0.409 121.433 121.223 -0.332 0.000 2.552 308 L HA 0.039 4.379 4.340 0.000 0.000 0.227 308 L C 0.927 177.911 176.870 0.189 0.000 1.146 308 L CA 0.534 55.414 54.840 0.067 0.000 0.858 308 L CB -0.510 41.588 42.059 0.066 0.000 0.969 308 L HN 0.459 nan 8.230 nan 0.000 0.451 309 E N 0.499 120.705 120.200 0.009 0.000 2.413 309 E HA -0.089 4.261 4.350 0.000 0.000 0.263 309 E C 0.944 177.704 176.600 0.266 0.000 1.015 309 E CA -0.037 56.449 56.400 0.143 0.000 0.916 309 E CB 0.550 30.282 29.700 0.053 0.000 0.947 309 E HN 0.248 nan 8.360 nan 0.000 0.440 310 H N 3.910 123.137 119.070 0.262 0.000 2.389 310 H HA -0.120 4.437 4.556 0.000 0.000 0.299 310 H C 1.705 177.223 175.328 0.315 0.000 1.081 310 H CA 1.107 57.347 56.048 0.320 0.000 1.345 310 H CB -0.236 29.721 29.762 0.325 0.000 1.393 310 H HN 0.515 nan 8.280 nan 0.000 0.520 311 L N -0.219 120.717 121.223 -0.479 0.000 2.013 311 L HA -0.197 4.143 4.340 0.000 0.000 0.212 311 L C 2.794 179.659 176.870 -0.009 0.000 1.073 311 L CA 1.758 56.466 54.840 -0.220 0.000 0.753 311 L CB -0.680 41.242 42.059 -0.229 0.000 0.890 311 L HN 0.138 nan 8.230 nan 0.000 0.432 312 F N 0.413 120.257 119.950 -0.177 0.000 2.063 312 F HA -0.335 4.192 4.527 -0.000 0.000 0.298 312 F C 2.162 177.815 175.800 -0.245 0.000 1.109 312 F CA 1.835 59.686 58.000 -0.248 0.000 1.212 312 F CB -0.511 38.249 39.000 -0.401 0.000 0.973 312 F HN -0.101 nan 8.300 nan 0.000 0.480 313 F N -1.045 118.896 119.950 -0.015 0.000 2.216 313 F HA -0.189 4.338 4.527 0.000 0.000 0.300 313 F C 2.094 177.702 175.800 -0.320 0.000 1.085 313 F CA 1.280 59.149 58.000 -0.218 0.000 1.326 313 F CB -0.691 38.137 39.000 -0.287 0.000 1.027 313 F HN -0.029 nan 8.300 nan 0.000 0.497 314 F N -0.151 119.868 119.950 0.115 0.000 2.387 314 F HA -0.014 4.513 4.527 0.001 0.000 0.294 314 F C 2.102 177.875 175.800 -0.045 0.000 1.093 314 F CA 0.491 58.516 58.000 0.041 0.000 1.420 314 F CB -0.317 38.711 39.000 0.048 0.000 1.086 314 F HN -0.262 nan 8.300 nan 0.000 0.531 315 K N 0.577 121.004 120.400 0.045 0.000 2.148 315 K HA -0.103 4.217 4.320 0.000 0.000 0.204 315 K C 1.892 178.410 176.600 -0.136 0.000 1.050 315 K CA 1.012 57.260 56.287 -0.064 0.000 0.942 315 K CB -0.280 32.143 32.500 -0.128 0.000 0.724 315 K HN 0.322 nan 8.250 nan 0.000 0.446 316 L N 0.767 121.853 121.223 -0.229 0.000 2.201 316 L HA -0.159 4.181 4.340 0.000 0.000 0.212 316 L C 2.109 178.924 176.870 -0.092 0.000 1.105 316 L CA 0.868 55.570 54.840 -0.230 0.000 0.775 316 L CB -0.354 41.513 42.059 -0.320 0.000 0.913 316 L HN 0.180 nan 8.230 nan 0.000 0.440 317 I N -1.229 119.331 120.570 -0.017 0.000 2.330 317 I HA -0.014 4.156 4.170 0.000 0.000 0.229 317 I C 1.709 177.834 176.117 0.013 0.000 1.063 317 I CA 1.218 62.535 61.300 0.028 0.000 1.367 317 I CB -0.509 37.555 38.000 0.107 0.000 1.158 317 I HN 0.364 nan 8.210 nan 0.000 0.411 318 G N -0.004 108.814 108.800 0.031 0.000 2.344 318 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 318 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 318 G C 0.263 175.168 174.900 0.010 0.000 1.293 318 G CA 0.156 45.260 45.100 0.006 0.000 1.305 318 G HN 0.226 nan 8.290 nan 0.000 0.484 319 D N 1.749 122.150 120.400 0.003 0.000 2.049 319 D HA 0.042 4.682 4.640 0.000 0.000 0.233 319 D C 1.686 177.988 176.300 0.004 0.000 0.994 319 D CA 3.107 57.107 54.000 -0.000 0.000 0.925 319 D CB -1.198 39.600 40.800 -0.002 0.000 1.146 319 D HN 1.632 nan 8.370 nan 0.000 0.472 320 T N 0.363 114.922 114.554 0.007 0.000 2.429 320 T HA -0.139 4.212 4.350 0.000 0.000 0.508 320 T C -2.198 172.502 174.700 0.000 0.000 0.811 320 T CA -0.301 61.804 62.100 0.009 0.000 2.907 320 T CB -1.696 67.186 68.868 0.023 0.000 1.522 320 T HN 0.095 nan 8.240 nan 0.000 0.389 321 P HA -0.158 nan 4.420 nan 0.000 0.018 321 P C 0.292 177.592 177.300 0.000 0.000 0.564 321 P CA 0.775 63.873 63.100 -0.004 0.000 1.029 321 P CB -0.720 30.977 31.700 -0.004 0.000 1.891 322 I N 0.905 121.476 120.570 0.002 0.000 3.399 322 I HA 0.053 4.223 4.170 0.000 0.000 0.345 322 I C 0.129 176.248 176.117 0.003 0.000 1.512 322 I CA -0.553 60.750 61.300 0.005 0.000 1.047 322 I CB 0.281 38.287 38.000 0.010 0.000 1.552 322 I HN -0.123 nan 8.210 nan 0.000 0.494 323 D N 2.784 123.184 120.400 0.000 0.000 2.600 323 D HA 0.087 4.727 4.640 0.000 0.000 0.226 323 D C 0.124 176.424 176.300 -0.000 0.000 1.119 323 D CA 0.009 54.008 54.000 -0.001 0.000 1.051 323 D CB -0.062 40.736 40.800 -0.003 0.000 1.106 323 D HN 0.318 nan 8.370 nan 0.000 0.491 324 K N 0.000 120.401 120.400 0.001 0.000 2.780 324 K HA 0.000 4.320 4.320 0.000 0.000 0.191 324 K CA 0.000 56.288 56.287 0.001 0.000 0.838 324 K CB 0.000 32.500 32.500 0.001 0.000 1.064 324 K HN 0.000 nan 8.250 nan 0.000 0.543