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 3o51_1_A DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADF DATA SEQUENCE XXXXXXXXXX XXXXXXXLDY LPPEMIEGRM HDEKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPMLR DATA SEQUENCE EVLEHPWITA NSS 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 175.948 176.300 -0.587 0.000 0.893 126 R CA 0.000 55.802 56.100 -0.496 0.000 0.921 126 R CB 0.000 30.155 30.300 -0.241 0.000 0.687 127 Q N 0.620 119.959 119.800 -0.769 0.000 2.700 127 Q HA 0.496 4.832 4.340 -0.006 0.000 0.249 127 Q C -1.558 174.128 176.000 -0.522 0.000 1.033 127 Q CA -0.604 54.904 55.803 -0.492 0.000 0.804 127 Q CB -0.125 28.423 28.738 -0.318 0.000 1.164 127 Q HN 0.510 nan 8.270 nan 0.000 0.500 128 W N 2.203 123.374 121.300 -0.215 0.000 2.272 128 W HA 0.689 5.344 4.660 -0.008 0.000 0.318 128 W C 0.224 176.289 176.519 -0.757 0.000 1.255 128 W CA -0.654 56.438 57.345 -0.421 0.000 1.200 128 W CB 1.239 30.513 29.460 -0.309 0.000 1.170 128 W HN 0.561 nan 8.180 nan 0.000 0.549 129 A N 2.526 125.066 122.820 -0.467 0.000 2.498 129 A HA 0.448 4.765 4.320 -0.006 0.000 0.298 129 A C -0.021 177.349 177.584 -0.357 0.000 1.075 129 A CA -0.752 50.974 52.037 -0.519 0.000 0.714 129 A CB 1.446 20.307 19.000 -0.232 0.000 1.299 129 A HN 0.715 nan 8.150 nan 0.000 0.407 130 L N 0.591 121.684 121.223 -0.216 0.000 2.187 130 L HA -0.083 4.253 4.340 -0.006 0.000 0.213 130 L C 1.536 178.475 176.870 0.115 0.000 1.100 130 L CA 2.678 57.524 54.840 0.009 0.000 0.765 130 L CB -0.536 41.461 42.059 -0.102 0.000 0.904 130 L HN 0.809 nan 8.230 nan 0.000 0.437 131 E N -1.941 118.269 120.200 0.017 0.000 2.445 131 E HA 0.016 4.363 4.350 -0.006 0.000 0.189 131 E C 0.878 177.449 176.600 -0.049 0.000 1.069 131 E CA 0.295 56.697 56.400 0.003 0.000 0.871 131 E CB -0.396 29.292 29.700 -0.020 0.000 0.991 131 E HN 0.341 nan 8.360 nan 0.000 0.481 132 D N -0.244 120.096 120.400 -0.099 0.000 2.340 132 D HA 0.093 4.729 4.640 -0.006 0.000 0.220 132 D C -0.805 175.158 176.300 -0.562 0.000 1.039 132 D CA 0.323 54.130 54.000 -0.322 0.000 0.866 132 D CB 0.112 40.692 40.800 -0.367 0.000 0.913 132 D HN 0.128 nan 8.370 nan 0.000 0.523 133 F N 0.305 120.245 119.950 -0.016 0.000 2.556 133 F HA 0.318 4.841 4.527 -0.007 0.000 0.314 133 F C 0.348 176.133 175.800 -0.025 0.000 1.106 133 F CA -1.119 56.870 58.000 -0.018 0.000 0.911 133 F CB 1.867 40.858 39.000 -0.015 0.000 1.190 133 F HN -0.400 nan 8.300 nan 0.000 0.448 134 E N 3.280 123.568 120.200 0.146 0.000 2.156 134 E HA 0.416 4.762 4.350 -0.006 0.000 0.279 134 E C -0.963 175.673 176.600 0.061 0.000 0.965 134 E CA -0.630 55.812 56.400 0.069 0.000 0.789 134 E CB 0.953 30.670 29.700 0.029 0.000 1.098 134 E HN 0.359 nan 8.360 nan 0.000 0.397 135 I N 3.704 124.286 120.570 0.021 0.000 2.396 135 I HA 0.254 4.421 4.170 -0.006 0.000 0.292 135 I C 0.990 177.097 176.117 -0.016 0.000 0.999 135 I CA 0.193 61.485 61.300 -0.014 0.000 1.310 135 I CB 1.001 38.940 38.000 -0.102 0.000 1.404 135 I HN 0.702 nan 8.210 nan 0.000 0.496 136 G N 6.968 115.768 108.800 -0.000 0.000 3.075 136 G HA2 0.378 4.334 3.960 -0.006 0.000 0.156 136 G HA3 0.378 4.334 3.960 -0.006 0.000 0.156 136 G C -0.003 174.925 174.900 0.046 0.000 1.403 136 G CA -0.571 44.529 45.100 -0.000 0.000 1.033 136 G HN 0.631 nan 8.290 nan 0.000 0.589 137 R N 0.276 120.802 120.500 0.042 0.000 2.459 137 R HA 0.441 4.777 4.340 -0.006 0.000 0.281 137 R C -2.812 173.575 176.300 0.145 0.000 1.050 137 R CA -1.373 54.775 56.100 0.079 0.000 1.055 137 R CB 0.880 31.198 30.300 0.030 0.000 1.045 137 R HN 0.066 nan 8.270 nan 0.000 0.495 138 P HA -0.019 nan 4.420 nan 0.000 0.262 138 P C -0.151 177.132 177.300 -0.028 0.000 1.199 138 P CA 0.204 63.342 63.100 0.064 0.000 0.763 138 P CB 0.463 32.207 31.700 0.073 0.000 0.790 139 L N 2.638 123.802 121.223 -0.098 0.000 2.653 139 L HA 0.322 4.659 4.340 -0.006 0.000 0.231 139 L C 1.029 177.873 176.870 -0.043 0.000 1.153 139 L CA 0.252 55.070 54.840 -0.038 0.000 0.933 139 L CB -0.664 41.390 42.059 -0.008 0.000 1.175 139 L HN 0.701 nan 8.230 nan 0.000 0.473 140 G N -0.261 108.489 108.800 -0.083 0.000 2.541 140 G HA2 -0.100 3.856 3.960 -0.006 0.000 0.686 140 G HA3 -0.100 3.856 3.960 -0.006 0.000 0.686 140 G C -0.951 173.879 174.900 -0.116 0.000 1.286 140 G CA -0.903 44.158 45.100 -0.065 0.000 0.894 140 G HN -0.080 nan 8.290 nan 0.000 0.575 141 K N -0.410 119.944 120.400 -0.077 0.000 2.158 141 K HA 0.911 5.227 4.320 -0.006 0.000 0.243 141 K C 0.658 177.226 176.600 -0.053 0.000 1.079 141 K CA 0.240 56.479 56.287 -0.080 0.000 0.920 141 K CB 0.553 33.026 32.500 -0.044 0.000 1.400 141 K HN 2.657 nan 8.250 nan 0.000 0.561 142 G N 0.955 109.733 108.800 -0.038 0.000 2.767 142 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.686 142 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.686 142 G C 0.071 174.965 174.900 -0.009 0.000 1.213 142 G CA 0.000 45.077 45.100 -0.039 0.000 0.803 142 G HN 0.428 nan 8.290 nan 0.000 0.603 143 K N 0.934 121.313 120.400 -0.034 0.000 2.240 143 K HA 0.261 4.577 4.320 -0.006 0.000 0.202 143 K C 2.064 178.486 176.600 -0.298 0.000 1.053 143 K CA 1.181 57.320 56.287 -0.246 0.000 0.973 143 K CB 0.119 32.330 32.500 -0.483 0.000 0.924 143 K HN 0.428 nan 8.250 nan 0.000 0.477 144 F N 1.146 121.144 119.950 0.079 0.000 2.270 144 F HA 0.130 4.654 4.527 -0.006 0.000 0.295 144 F C 1.584 177.437 175.800 0.089 0.000 1.087 144 F CA 0.241 58.290 58.000 0.082 0.000 1.365 144 F CB -0.403 38.627 39.000 0.050 0.000 1.056 144 F HN -0.019 nan 8.300 nan 0.000 0.506 145 G N -0.882 107.990 108.800 0.120 0.000 3.016 145 G HA2 0.503 4.459 3.960 -0.006 0.000 0.270 145 G HA3 0.503 4.459 3.960 -0.006 0.000 0.270 145 G C -1.288 173.572 174.900 -0.065 0.000 1.352 145 G CA -0.735 44.314 45.100 -0.085 0.000 1.060 145 G HN -0.033 nan 8.290 nan 0.000 0.538 146 N N -1.335 117.274 118.700 -0.153 0.000 2.272 146 N HA 0.564 5.301 4.740 -0.006 0.000 0.305 146 N C -0.862 174.439 175.510 -0.348 0.000 1.103 146 N CA -0.479 52.430 53.050 -0.235 0.000 0.791 146 N CB 2.348 40.675 38.487 -0.268 0.000 1.356 146 N HN 0.246 nan 8.380 nan 0.000 0.486 147 V N 1.988 121.668 119.914 -0.391 0.000 2.472 147 V HA 0.471 4.587 4.120 -0.006 0.000 0.290 147 V C -0.862 174.942 176.094 -0.483 0.000 1.037 147 V CA -0.454 61.663 62.300 -0.305 0.000 0.908 147 V CB 0.244 31.971 31.823 -0.159 0.000 0.985 147 V HN 0.538 nan 8.190 nan 0.000 0.454 148 Y N 2.819 123.095 120.300 -0.040 0.000 2.562 148 Y HA 0.584 5.130 4.550 -0.007 0.000 0.343 148 Y C 0.067 175.923 175.900 -0.074 0.000 1.025 148 Y CA -0.867 57.209 58.100 -0.040 0.000 1.082 148 Y CB 1.844 40.291 38.460 -0.022 0.000 1.264 148 Y HN 0.442 nan 8.280 nan 0.000 0.478 149 L N 2.023 123.285 121.223 0.065 0.000 2.395 149 L HA 0.714 5.050 4.340 -0.006 0.000 0.269 149 L C -0.320 176.533 176.870 -0.028 0.000 1.133 149 L CA -0.097 54.688 54.840 -0.091 0.000 0.812 149 L CB 0.641 42.575 42.059 -0.209 0.000 1.125 149 L HN 0.851 nan 8.230 nan 0.000 0.452 150 A N 4.580 127.368 122.820 -0.054 0.000 2.594 150 A HA 0.816 5.132 4.320 -0.006 0.000 0.291 150 A C -1.314 176.293 177.584 0.037 0.000 1.105 150 A CA -0.720 51.331 52.037 0.024 0.000 0.694 150 A CB 1.857 20.879 19.000 0.037 0.000 1.291 150 A HN 0.705 nan 8.150 nan 0.000 0.410 151 R N 0.687 121.257 120.500 0.118 0.000 2.604 151 R HA 0.430 4.767 4.340 -0.006 0.000 0.281 151 R C -1.253 175.108 176.300 0.102 0.000 1.020 151 R CA -0.361 55.784 56.100 0.074 0.000 0.899 151 R CB 1.504 31.811 30.300 0.011 0.000 1.205 151 R HN 0.770 nan 8.270 nan 0.000 0.450 152 E N 3.820 124.053 120.200 0.055 0.000 2.265 152 E HA 0.007 4.353 4.350 -0.006 0.000 0.272 152 E C 0.056 176.623 176.600 -0.055 0.000 1.067 152 E CA -0.019 56.331 56.400 -0.083 0.000 0.900 152 E CB 1.213 30.905 29.700 -0.013 0.000 1.017 152 E HN 0.525 nan 8.360 nan 0.000 0.431 153 K N 2.196 122.533 120.400 -0.104 0.000 2.160 153 K HA -0.234 4.082 4.320 -0.006 0.000 0.206 153 K C 2.099 178.671 176.600 -0.046 0.000 1.047 153 K CA 1.371 57.620 56.287 -0.062 0.000 0.930 153 K CB 0.072 32.527 32.500 -0.076 0.000 0.720 153 K HN 0.521 nan 8.250 nan 0.000 0.450 154 Q N 0.203 119.972 119.800 -0.051 0.000 2.062 154 Q HA -0.075 4.261 4.340 -0.006 0.000 0.196 154 Q C 1.747 177.742 176.000 -0.009 0.000 0.967 154 Q CA 1.918 57.700 55.803 -0.035 0.000 0.832 154 Q CB -0.263 28.449 28.738 -0.044 0.000 0.899 154 Q HN 0.263 nan 8.270 nan 0.000 0.442 155 S N -0.633 115.077 115.700 0.018 0.000 2.554 155 S HA 0.282 4.748 4.470 -0.006 0.000 0.226 155 S C 0.509 175.158 174.600 0.082 0.000 0.980 155 S CA -0.207 58.016 58.200 0.039 0.000 0.939 155 S CB 0.238 63.455 63.200 0.029 0.000 0.832 155 S HN 0.361 nan 8.310 nan 0.000 0.486 156 K N -0.149 120.288 120.400 0.061 0.000 3.013 156 K HA -0.213 4.104 4.320 -0.006 0.000 0.275 156 K C -0.415 176.244 176.600 0.099 0.000 1.086 156 K CA 0.659 56.981 56.287 0.058 0.000 0.814 156 K CB -1.655 30.867 32.500 0.037 0.000 1.212 156 K HN 0.597 nan 8.250 nan 0.000 0.468 157 F N 1.131 121.058 119.950 -0.037 0.000 2.495 157 F HA 0.217 4.740 4.527 -0.007 0.000 0.365 157 F C 0.438 176.217 175.800 -0.035 0.000 1.090 157 F CA -0.398 57.573 58.000 -0.048 0.000 1.235 157 F CB 0.430 39.374 39.000 -0.094 0.000 1.119 157 F HN -0.075 nan 8.300 nan 0.000 0.562 158 I N 7.464 127.651 120.570 -0.638 0.000 2.315 158 I HA 0.373 4.540 4.170 -0.006 0.000 0.291 158 I C -0.919 174.899 176.117 -0.499 0.000 1.006 158 I CA -0.286 60.759 61.300 -0.424 0.000 1.265 158 I CB 1.000 38.836 38.000 -0.274 0.000 1.387 158 I HN 0.478 nan 8.210 nan 0.000 0.475 159 L N 4.185 125.271 121.223 -0.229 0.000 2.479 159 L HA 1.022 5.358 4.340 -0.006 0.000 0.255 159 L C -0.443 176.425 176.870 -0.003 0.000 1.026 159 L CA -1.023 53.780 54.840 -0.061 0.000 0.842 159 L CB 1.348 43.414 42.059 0.012 0.000 1.444 159 L HN 0.472 nan 8.230 nan 0.000 0.409 160 A N 1.198 124.075 122.820 0.095 0.000 2.302 160 A HA 0.821 5.137 4.320 -0.006 0.000 0.285 160 A C -0.787 176.801 177.584 0.007 0.000 1.105 160 A CA -0.305 51.765 52.037 0.055 0.000 0.816 160 A CB 0.977 20.055 19.000 0.129 0.000 1.067 160 A HN 1.022 nan 8.150 nan 0.000 0.489 161 L N 0.680 121.890 121.223 -0.021 0.000 2.457 161 L HA 0.632 4.968 4.340 -0.006 0.000 0.266 161 L C 0.114 176.954 176.870 -0.051 0.000 0.979 161 L CA 0.012 54.812 54.840 -0.066 0.000 0.857 161 L CB 1.118 43.102 42.059 -0.125 0.000 1.213 161 L HN 0.825 nan 8.230 nan 0.000 0.418 162 K N 3.559 123.889 120.400 -0.117 0.000 2.218 162 K HA 0.718 5.034 4.320 -0.006 0.000 0.276 162 K C -0.699 175.755 176.600 -0.244 0.000 1.022 162 K CA -0.128 56.053 56.287 -0.176 0.000 0.946 162 K CB 1.273 33.644 32.500 -0.216 0.000 1.000 162 K HN 0.475 nan 8.250 nan 0.000 0.468 163 V N 4.578 124.301 119.914 -0.318 0.000 2.289 163 V HA 0.298 4.415 4.120 -0.006 0.000 0.272 163 V C -0.290 175.330 176.094 -0.789 0.000 1.026 163 V CA -0.682 61.257 62.300 -0.601 0.000 0.807 163 V CB 0.288 31.859 31.823 -0.420 0.000 1.044 163 V HN 0.743 nan 8.190 nan 0.000 0.443 164 L N 4.102 124.909 121.223 -0.693 0.000 2.334 164 L HA 0.615 4.951 4.340 -0.006 0.000 0.277 164 L C -0.649 175.820 176.870 -0.668 0.000 1.075 164 L CA -0.268 54.257 54.840 -0.525 0.000 0.804 164 L CB 0.975 42.883 42.059 -0.251 0.000 1.174 164 L HN 0.383 nan 8.230 nan 0.000 0.438 165 F N 1.169 121.077 119.950 -0.070 0.000 2.427 165 F HA 0.349 4.872 4.527 -0.006 0.000 0.346 165 F C 1.280 177.031 175.800 -0.081 0.000 1.120 165 F CA -0.745 57.213 58.000 -0.069 0.000 1.033 165 F CB 1.261 40.248 39.000 -0.020 0.000 1.126 165 F HN 0.417 nan 8.300 nan 0.000 0.462 166 K N 1.958 122.393 120.400 0.059 0.000 2.152 166 K HA -0.179 4.137 4.320 -0.006 0.000 0.206 166 K C 2.096 178.695 176.600 -0.001 0.000 1.048 166 K CA 1.277 57.548 56.287 -0.027 0.000 0.933 166 K CB -0.126 32.352 32.500 -0.036 0.000 0.721 166 K HN 0.809 nan 8.250 nan 0.000 0.447 167 A N 1.408 124.266 122.820 0.063 0.000 1.908 167 A HA -0.228 4.088 4.320 -0.006 0.000 0.218 167 A C 1.947 179.563 177.584 0.053 0.000 1.181 167 A CA 1.373 53.438 52.037 0.047 0.000 0.627 167 A CB -0.351 18.674 19.000 0.042 0.000 0.818 167 A HN 0.320 nan 8.150 nan 0.000 0.445 168 Q N -0.716 119.150 119.800 0.111 0.000 2.311 168 Q HA 0.053 4.390 4.340 -0.006 0.000 0.203 168 Q C 1.893 177.933 176.000 0.067 0.000 0.954 168 Q CA 0.787 56.691 55.803 0.169 0.000 0.885 168 Q CB -0.152 28.787 28.738 0.335 0.000 0.963 168 Q HN 0.714 nan 8.270 nan 0.000 0.471 169 L N -0.146 120.988 121.223 -0.148 0.000 2.131 169 L HA -0.093 4.243 4.340 -0.006 0.000 0.206 169 L C 1.926 178.687 176.870 -0.182 0.000 1.087 169 L CA 0.837 55.437 54.840 -0.400 0.000 0.767 169 L CB -0.185 41.614 42.059 -0.433 0.000 0.917 169 L HN 0.134 nan 8.230 nan 0.000 0.441 170 E N 0.772 120.922 120.200 -0.083 0.000 2.028 170 E HA -0.168 4.179 4.350 -0.006 0.000 0.191 170 E C 1.751 178.351 176.600 0.000 0.000 0.988 170 E CA 0.987 57.368 56.400 -0.032 0.000 0.799 170 E CB 0.052 29.743 29.700 -0.014 0.000 0.755 170 E HN 0.293 nan 8.360 nan 0.000 0.447 171 K N -0.244 120.169 120.400 0.021 0.000 2.616 171 K HA 0.003 4.319 4.320 -0.006 0.000 0.192 171 K C 0.790 177.428 176.600 0.064 0.000 1.031 171 K CA 0.525 56.837 56.287 0.040 0.000 1.004 171 K CB 0.313 32.843 32.500 0.048 0.000 0.810 171 K HN 0.059 nan 8.250 nan 0.000 0.497 172 A N -0.119 122.737 122.820 0.060 0.000 2.600 172 A HA 0.293 4.609 4.320 -0.006 0.000 0.252 172 A C 0.867 178.475 177.584 0.039 0.000 1.200 172 A CA 0.201 52.295 52.037 0.096 0.000 0.981 172 A CB 0.418 19.575 19.000 0.261 0.000 1.207 172 A HN 0.221 nan 8.150 nan 0.000 0.577 173 G N 0.368 109.171 108.800 0.005 0.000 2.386 173 G HA2 -0.068 3.888 3.960 -0.006 0.000 0.295 173 G HA3 -0.068 3.888 3.960 -0.006 0.000 0.295 173 G C 0.509 175.408 174.900 -0.002 0.000 0.979 173 G CA 1.017 46.120 45.100 0.006 0.000 1.193 173 G HN 1.770 nan 8.290 nan 0.000 0.508 174 V N -3.102 116.773 119.914 -0.064 0.000 3.157 174 V HA 0.493 4.609 4.120 -0.006 0.000 0.361 174 V C 1.127 177.136 176.094 -0.141 0.000 1.421 174 V CA 0.790 63.043 62.300 -0.079 0.000 1.213 174 V CB 0.305 32.075 31.823 -0.089 0.000 1.164 174 V HN 0.343 nan 8.190 nan 0.000 0.559 175 E N 0.659 120.780 120.200 -0.132 0.000 2.046 175 E HA -0.134 4.212 4.350 -0.006 0.000 0.190 175 E C 1.987 178.433 176.600 -0.257 0.000 0.982 175 E CA 1.790 58.043 56.400 -0.245 0.000 0.800 175 E CB -0.051 29.459 29.700 -0.317 0.000 0.756 175 E HN 0.830 nan 8.360 nan 0.000 0.449 176 H N -0.397 118.622 119.070 -0.086 0.000 2.428 176 H HA -0.049 4.504 4.556 -0.005 0.000 0.296 176 H C 2.072 177.363 175.328 -0.062 0.000 1.062 176 H CA 1.037 57.045 56.048 -0.066 0.000 1.350 176 H CB 0.069 29.803 29.762 -0.047 0.000 1.403 176 H HN 0.270 nan 8.280 nan 0.000 0.533 177 Q N 0.687 120.523 119.800 0.060 0.000 2.096 177 Q HA -0.144 4.192 4.340 -0.006 0.000 0.204 177 Q C 2.405 178.397 176.000 -0.013 0.000 0.982 177 Q CA 1.277 57.091 55.803 0.018 0.000 0.850 177 Q CB 0.037 28.782 28.738 0.012 0.000 0.901 177 Q HN 0.276 nan 8.270 nan 0.000 0.422 178 L N 0.308 121.497 121.223 -0.058 0.000 1.988 178 L HA -0.149 4.188 4.340 -0.006 0.000 0.207 178 L C 2.562 179.361 176.870 -0.118 0.000 1.071 178 L CA 2.647 57.437 54.840 -0.083 0.000 0.744 178 L CB -0.947 41.030 42.059 -0.137 0.000 0.893 178 L HN 0.092 nan 8.230 nan 0.000 0.433 179 R N 0.084 120.497 120.500 -0.145 0.000 2.103 179 R HA -0.172 4.164 4.340 -0.006 0.000 0.242 179 R C 2.441 178.679 176.300 -0.104 0.000 1.142 179 R CA 2.892 58.892 56.100 -0.166 0.000 0.960 179 R CB -2.165 28.050 30.300 -0.141 0.000 0.858 179 R HN 0.643 nan 8.270 nan 0.000 0.439 180 R N 0.796 121.271 120.500 -0.042 0.000 2.094 180 R HA -0.134 4.202 4.340 -0.006 0.000 0.239 180 R C 2.161 178.453 176.300 -0.014 0.000 1.137 180 R CA 2.161 58.256 56.100 -0.009 0.000 0.943 180 R CB -1.274 29.033 30.300 0.012 0.000 0.850 180 R HN 0.808 nan 8.270 nan 0.000 0.433 181 E N 0.038 120.225 120.200 -0.022 0.000 2.216 181 E HA -0.046 4.300 4.350 -0.006 0.000 0.192 181 E C 1.985 178.569 176.600 -0.028 0.000 0.988 181 E CA 0.870 57.268 56.400 -0.003 0.000 0.834 181 E CB 0.068 29.780 29.700 0.020 0.000 0.772 181 E HN 0.389 nan 8.360 nan 0.000 0.479 182 V N 1.408 121.256 119.914 -0.109 0.000 2.515 182 V HA -0.171 3.945 4.120 -0.006 0.000 0.250 182 V C 2.316 178.342 176.094 -0.113 0.000 1.058 182 V CA 1.410 63.597 62.300 -0.189 0.000 1.064 182 V CB -0.296 31.248 31.823 -0.464 0.000 0.675 182 V HN 0.225 nan 8.190 nan 0.000 0.461 183 E N 0.183 120.351 120.200 -0.053 0.000 2.107 183 E HA -0.104 4.242 4.350 -0.006 0.000 0.191 183 E C 2.118 178.825 176.600 0.177 0.000 0.982 183 E CA 1.079 57.530 56.400 0.085 0.000 0.809 183 E CB -0.027 29.731 29.700 0.096 0.000 0.756 183 E HN 0.615 nan 8.360 nan 0.000 0.459 184 I N 0.529 121.166 120.570 0.113 0.000 2.163 184 I HA -0.273 3.893 4.170 -0.006 0.000 0.240 184 I C 2.723 178.924 176.117 0.142 0.000 1.081 184 I CA 1.027 62.408 61.300 0.134 0.000 1.353 184 I CB -0.280 37.768 38.000 0.081 0.000 1.054 184 I HN 0.058 nan 8.210 nan 0.000 0.407 185 Q N 1.400 121.251 119.800 0.084 0.000 2.096 185 Q HA -0.219 4.117 4.340 -0.006 0.000 0.204 185 Q C 2.248 178.277 176.000 0.048 0.000 0.982 185 Q CA 2.635 58.478 55.803 0.066 0.000 0.850 185 Q CB -0.253 28.501 28.738 0.027 0.000 0.901 185 Q HN 0.590 nan 8.270 nan 0.000 0.422 186 S N -1.152 114.549 115.700 0.001 0.000 2.440 186 S HA -0.190 4.276 4.470 -0.006 0.000 0.238 186 S C 0.703 175.178 174.600 -0.208 0.000 1.010 186 S CA 1.450 59.588 58.200 -0.103 0.000 0.972 186 S CB -0.573 62.543 63.200 -0.140 0.000 0.774 186 S HN 0.604 nan 8.310 nan 0.000 0.501 187 H N 0.609 119.746 119.070 0.113 0.000 2.550 187 H HA 0.522 5.075 4.556 -0.004 0.000 0.304 187 H C -0.687 174.739 175.328 0.163 0.000 1.086 187 H CA -0.249 55.871 56.048 0.121 0.000 1.089 187 H CB -0.090 29.730 29.762 0.097 0.000 1.528 187 H HN 0.273 nan 8.280 nan 0.000 0.539 188 L N 2.055 123.413 121.223 0.225 0.000 2.417 188 L HA 0.419 4.755 4.340 -0.006 0.000 0.259 188 L C -0.443 176.523 176.870 0.160 0.000 1.023 188 L CA -0.677 54.345 54.840 0.302 0.000 0.901 188 L CB 0.861 43.080 42.059 0.268 0.000 1.227 188 L HN 0.167 nan 8.230 nan 0.000 0.454 189 R N 2.008 122.609 120.500 0.169 0.000 2.215 189 R HA 0.534 4.870 4.340 -0.006 0.000 0.336 189 R C -1.008 175.204 176.300 -0.145 0.000 0.996 189 R CA -0.663 55.452 56.100 0.025 0.000 0.847 189 R CB 1.506 31.847 30.300 0.067 0.000 1.127 189 R HN 0.542 nan 8.270 nan 0.000 0.465 190 H N 2.387 121.294 119.070 -0.272 0.000 3.086 190 H HA 0.182 4.734 4.556 -0.006 0.000 0.353 190 H C -1.820 173.399 175.328 -0.182 0.000 1.134 190 H CA -1.208 54.635 56.048 -0.343 0.000 1.248 190 H CB 2.504 31.907 29.762 -0.598 0.000 1.878 190 H HN 0.233 nan 8.280 nan 0.000 0.527 191 P HA -0.147 nan 4.420 nan 0.000 0.219 191 P C 0.315 177.668 177.300 0.089 0.000 1.146 191 P CA 1.151 64.238 63.100 -0.022 0.000 0.808 191 P CB 0.444 32.088 31.700 -0.093 0.000 0.779 192 N N -0.592 118.292 118.700 0.307 0.000 2.270 192 N HA 0.169 4.905 4.740 -0.006 0.000 0.198 192 N C 0.410 175.899 175.510 -0.035 0.000 1.117 192 N CA 0.162 53.266 53.050 0.091 0.000 0.845 192 N CB 0.624 39.139 38.487 0.046 0.000 0.980 192 N HN 0.289 nan 8.380 nan 0.000 0.486 193 I N 0.969 121.526 120.570 -0.022 0.000 2.465 193 I HA 0.192 4.358 4.170 -0.006 0.000 0.291 193 I C -0.334 175.761 176.117 -0.038 0.000 1.014 193 I CA -1.010 60.259 61.300 -0.051 0.000 1.093 193 I CB 2.488 40.448 38.000 -0.067 0.000 1.267 193 I HN -0.210 nan 8.210 nan 0.000 0.431 194 L N 6.244 127.444 121.223 -0.037 0.000 2.584 194 L HA 0.073 4.410 4.340 -0.006 0.000 0.272 194 L C 0.602 177.415 176.870 -0.096 0.000 1.195 194 L CA 0.354 55.161 54.840 -0.055 0.000 0.920 194 L CB -0.001 42.033 42.059 -0.042 0.000 1.173 194 L HN 0.520 nan 8.230 nan 0.000 0.489 195 R N 4.695 125.096 120.500 -0.165 0.000 2.401 195 R HA 0.332 4.668 4.340 -0.006 0.000 0.299 195 R C -0.964 175.082 176.300 -0.423 0.000 1.064 195 R CA -0.064 55.842 56.100 -0.322 0.000 1.000 195 R CB 0.333 30.345 30.300 -0.482 0.000 0.973 195 R HN 0.725 nan 8.270 nan 0.000 0.438 196 L N 5.639 126.687 121.223 -0.291 0.000 2.275 196 L HA 0.268 4.604 4.340 -0.006 0.000 0.288 196 L C -0.408 176.342 176.870 -0.201 0.000 1.046 196 L CA -0.328 54.394 54.840 -0.196 0.000 0.805 196 L CB 0.847 42.871 42.059 -0.059 0.000 1.193 196 L HN 0.847 nan 8.230 nan 0.000 0.426 197 Y N 4.114 124.460 120.300 0.078 0.000 2.262 197 Y HA 0.393 4.939 4.550 -0.006 0.000 0.295 197 Y C 1.425 177.394 175.900 0.114 0.000 1.121 197 Y CA 0.511 58.664 58.100 0.087 0.000 1.144 197 Y CB 0.289 38.798 38.460 0.081 0.000 1.043 197 Y HN 0.650 nan 8.280 nan 0.000 0.528 198 G N -1.641 107.312 108.800 0.255 0.000 2.548 198 G HA2 0.473 4.429 3.960 -0.006 0.000 0.301 198 G HA3 0.473 4.429 3.960 -0.006 0.000 0.301 198 G C -2.169 172.919 174.900 0.313 0.000 1.349 198 G CA -0.585 44.670 45.100 0.259 0.000 0.792 198 G HN 0.054 nan 8.290 nan 0.000 0.481 199 Y N -1.596 118.867 120.300 0.271 0.000 2.625 199 Y HA 0.880 5.426 4.550 -0.006 0.000 0.338 199 Y C -0.802 175.389 175.900 0.486 0.000 1.123 199 Y CA -2.125 56.108 58.100 0.223 0.000 1.046 199 Y CB 1.509 40.034 38.460 0.107 0.000 1.299 199 Y HN 1.300 nan 8.280 nan 0.000 0.464 200 F N -1.743 118.445 119.950 0.397 0.000 3.122 200 F HA 0.758 5.281 4.527 -0.007 0.000 0.325 200 F C -1.801 174.290 175.800 0.485 0.000 1.162 200 F CA -1.058 57.157 58.000 0.358 0.000 0.876 200 F CB 1.542 40.668 39.000 0.211 0.000 1.429 200 F HN 0.959 nan 8.300 nan 0.000 0.484 201 H N -0.854 118.514 119.070 0.497 0.000 3.064 201 H HA 0.545 5.098 4.556 -0.005 0.000 0.352 201 H C -2.340 173.217 175.328 0.382 0.000 1.260 201 H CA -0.743 55.523 56.048 0.363 0.000 1.160 201 H CB 1.703 31.584 29.762 0.198 0.000 1.879 201 H HN 0.811 nan 8.280 nan 0.000 0.544 202 D N 0.732 121.384 120.400 0.420 0.000 2.569 202 D HA 0.538 5.174 4.640 -0.006 0.000 0.266 202 D C 1.387 177.856 176.300 0.283 0.000 1.164 202 D CA -0.453 53.719 54.000 0.287 0.000 1.071 202 D CB 0.915 41.878 40.800 0.272 0.000 1.183 202 D HN 0.528 nan 8.370 nan 0.000 0.613 203 A N -0.589 122.356 122.820 0.209 0.000 1.908 203 A HA -0.137 4.179 4.320 -0.006 0.000 0.218 203 A C 2.110 179.782 177.584 0.146 0.000 1.181 203 A CA 2.638 54.777 52.037 0.169 0.000 0.627 203 A CB -1.539 17.535 19.000 0.125 0.000 0.818 203 A HN 0.734 nan 8.150 nan 0.000 0.445 204 T N -3.166 111.484 114.554 0.158 0.000 2.976 204 T HA 0.210 4.556 4.350 -0.006 0.000 0.257 204 T C 0.999 175.804 174.700 0.175 0.000 1.051 204 T CA 0.208 62.403 62.100 0.159 0.000 1.141 204 T CB -0.010 68.959 68.868 0.168 0.000 0.881 204 T HN 0.395 nan 8.240 nan 0.000 0.461 205 R N 0.159 120.751 120.500 0.152 0.000 2.778 205 R HA 0.763 5.099 4.340 -0.006 0.000 0.277 205 R C -1.634 174.575 176.300 -0.151 0.000 0.977 205 R CA -0.812 55.252 56.100 -0.059 0.000 0.950 205 R CB 2.602 32.839 30.300 -0.104 0.000 1.165 205 R HN 0.066 nan 8.270 nan 0.000 0.474 206 V N 2.633 122.265 119.914 -0.470 0.000 2.656 206 V HA 0.450 4.566 4.120 -0.006 0.000 0.307 206 V C -1.312 174.348 176.094 -0.723 0.000 1.051 206 V CA -0.837 61.247 62.300 -0.360 0.000 0.893 206 V CB 1.641 33.339 31.823 -0.209 0.000 0.999 206 V HN 0.612 nan 8.190 nan 0.000 0.426 207 Y N 4.358 124.361 120.300 -0.496 0.000 2.409 207 Y HA 0.772 5.318 4.550 -0.007 0.000 0.343 207 Y C -0.540 175.052 175.900 -0.513 0.000 0.973 207 Y CA -0.931 56.745 58.100 -0.707 0.000 1.064 207 Y CB 1.918 39.490 38.460 -1.480 0.000 1.207 207 Y HN 0.398 nan 8.280 nan 0.000 0.452 208 L N 4.492 125.587 121.223 -0.214 0.000 2.349 208 L HA 0.512 4.848 4.340 -0.006 0.000 0.278 208 L C -0.835 175.984 176.870 -0.084 0.000 0.996 208 L CA -0.364 54.416 54.840 -0.101 0.000 0.825 208 L CB 1.517 43.506 42.059 -0.116 0.000 1.243 208 L HN 0.525 nan 8.230 nan 0.000 0.412 209 I N 4.783 125.348 120.570 -0.008 0.000 2.291 209 I HA 0.366 4.532 4.170 -0.006 0.000 0.292 209 I C -0.551 175.673 176.117 0.179 0.000 1.064 209 I CA 0.116 61.433 61.300 0.028 0.000 1.269 209 I CB 0.353 38.353 38.000 -0.000 0.000 1.418 209 I HN 0.381 nan 8.210 nan 0.000 0.485 210 L N 5.590 126.913 121.223 0.167 0.000 2.354 210 L HA 0.412 4.748 4.340 -0.006 0.000 0.269 210 L C 0.259 177.304 176.870 0.292 0.000 1.005 210 L CA -0.807 54.120 54.840 0.144 0.000 0.819 210 L CB 1.848 43.913 42.059 0.009 0.000 1.311 210 L HN 0.514 nan 8.230 nan 0.000 0.423 211 E N 1.750 122.087 120.200 0.227 0.000 2.493 211 E HA -0.122 4.224 4.350 -0.006 0.000 0.255 211 E C -1.224 175.496 176.600 0.199 0.000 0.999 211 E CA -0.219 56.378 56.400 0.327 0.000 0.934 211 E CB 0.431 30.206 29.700 0.126 0.000 0.940 211 E HN 0.429 nan 8.360 nan 0.000 0.473 212 Y N 4.319 124.660 120.300 0.069 0.000 2.537 212 Y HA 0.288 4.834 4.550 -0.007 0.000 0.339 212 Y C -0.471 175.429 175.900 0.001 0.000 1.066 212 Y CA -0.670 57.432 58.100 0.004 0.000 1.357 212 Y CB 0.443 38.880 38.460 -0.039 0.000 1.175 212 Y HN 0.543 nan 8.280 nan 0.000 0.525 213 A N 10.065 132.595 122.820 -0.485 0.000 2.415 213 A HA 0.351 4.667 4.320 -0.006 0.000 0.309 213 A C -1.791 175.268 177.584 -0.875 0.000 1.356 213 A CA -1.378 50.358 52.037 -0.501 0.000 0.998 213 A CB -0.042 18.814 19.000 -0.241 0.000 1.145 213 A HN 0.734 nan 8.150 nan 0.000 0.545 214 P HA -0.072 nan 4.420 nan 0.000 0.225 214 P C 0.687 177.826 177.300 -0.269 0.000 1.156 214 P CA 0.596 63.272 63.100 -0.706 0.000 0.787 214 P CB 0.297 31.837 31.700 -0.266 0.000 0.802 215 L N -0.902 120.195 121.223 -0.210 0.000 2.741 215 L HA 0.438 4.775 4.340 -0.006 0.000 0.237 215 L C 0.934 177.763 176.870 -0.068 0.000 1.178 215 L CA 0.387 55.166 54.840 -0.101 0.000 0.973 215 L CB -0.815 41.192 42.059 -0.087 0.000 1.255 215 L HN 0.123 nan 8.230 nan 0.000 0.498 216 G N -0.586 108.169 108.800 -0.075 0.000 2.741 216 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.222 216 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.222 216 G C -0.007 174.891 174.900 -0.004 0.000 1.364 216 G CA -0.231 44.861 45.100 -0.015 0.000 0.866 216 G HN 0.546 nan 8.290 nan 0.000 0.555 217 T N -2.868 111.719 114.554 0.054 0.000 2.902 217 T HA 0.602 4.948 4.350 -0.006 0.000 0.280 217 T C 1.472 176.246 174.700 0.123 0.000 0.992 217 T CA 0.284 62.437 62.100 0.089 0.000 1.015 217 T CB 1.701 70.660 68.868 0.152 0.000 1.044 217 T HN 1.303 nan 8.240 nan 0.000 0.520 218 V N 0.984 120.989 119.914 0.153 0.000 2.809 218 V HA -0.019 4.097 4.120 -0.006 0.000 0.256 218 V C 1.940 178.231 176.094 0.328 0.000 1.080 218 V CA 1.128 63.571 62.300 0.238 0.000 1.102 218 V CB -1.508 30.462 31.823 0.245 0.000 0.705 218 V HN 0.884 nan 8.190 nan 0.000 0.475 219 Y N 2.149 122.547 120.300 0.163 0.000 2.036 219 Y HA -0.322 4.224 4.550 -0.006 0.000 0.273 219 Y C 2.800 178.773 175.900 0.122 0.000 1.135 219 Y CA 2.511 60.692 58.100 0.135 0.000 1.106 219 Y CB -0.471 38.046 38.460 0.095 0.000 0.976 219 Y HN 0.191 nan 8.280 nan 0.000 0.483 220 R N 0.808 121.363 120.500 0.092 0.000 2.112 220 R HA -0.266 4.070 4.340 -0.006 0.000 0.242 220 R C 2.354 178.654 176.300 0.001 0.000 1.137 220 R CA 2.379 58.474 56.100 -0.007 0.000 0.944 220 R CB -0.851 29.500 30.300 0.086 0.000 0.857 220 R HN 0.633 nan 8.270 nan 0.000 0.435 221 E N -0.190 120.064 120.200 0.090 0.000 2.077 221 E HA -0.204 4.142 4.350 -0.006 0.000 0.193 221 E C 1.860 178.612 176.600 0.252 0.000 0.989 221 E CA 1.340 57.827 56.400 0.144 0.000 0.800 221 E CB -0.115 29.669 29.700 0.140 0.000 0.746 221 E HN 0.387 nan 8.360 nan 0.000 0.452 222 L N 1.269 122.654 121.223 0.269 0.000 2.201 222 L HA -0.153 4.183 4.340 -0.006 0.000 0.212 222 L C 2.113 178.941 176.870 -0.070 0.000 1.105 222 L CA 1.582 56.469 54.840 0.078 0.000 0.775 222 L CB -0.205 41.855 42.059 0.001 0.000 0.913 222 L HN 0.143 nan 8.230 nan 0.000 0.440 223 Q N -1.100 118.627 119.800 -0.121 0.000 2.137 223 Q HA -0.146 4.190 4.340 -0.006 0.000 0.198 223 Q C 2.117 178.079 176.000 -0.064 0.000 0.960 223 Q CA 1.096 56.808 55.803 -0.151 0.000 0.847 223 Q CB 0.018 28.602 28.738 -0.257 0.000 0.915 223 Q HN 0.475 nan 8.270 nan 0.000 0.448 224 K N 0.408 120.798 120.400 -0.016 0.000 2.097 224 K HA -0.062 4.254 4.320 -0.006 0.000 0.205 224 K C 1.686 178.303 176.600 0.029 0.000 1.050 224 K CA 0.936 57.229 56.287 0.010 0.000 0.938 224 K CB 0.158 32.675 32.500 0.027 0.000 0.718 224 K HN 0.185 nan 8.250 nan 0.000 0.442 225 L N 0.066 121.335 121.223 0.076 0.000 2.616 225 L HA 0.064 4.400 4.340 -0.006 0.000 0.229 225 L C 1.386 178.265 176.870 0.016 0.000 1.110 225 L CA 0.365 55.260 54.840 0.092 0.000 0.884 225 L CB -0.057 42.153 42.059 0.252 0.000 1.115 225 L HN 0.253 nan 8.230 nan 0.000 0.481 226 S N 1.023 116.699 115.700 -0.041 0.000 1.885 226 S HA -0.347 4.119 4.470 -0.006 0.000 0.220 226 S C 0.499 174.998 174.600 -0.169 0.000 0.988 226 S CA 2.110 60.254 58.200 -0.093 0.000 1.627 226 S CB -1.153 62.005 63.200 -0.069 0.000 2.182 226 S HN 0.669 nan 8.310 nan 0.000 0.556 227 K N 0.399 120.701 120.400 -0.164 0.000 2.522 227 K HA 0.829 5.145 4.320 -0.006 0.000 0.275 227 K C -1.005 175.550 176.600 -0.076 0.000 1.006 227 K CA -1.030 55.115 56.287 -0.237 0.000 0.890 227 K CB 0.471 32.907 32.500 -0.106 0.000 1.475 227 K HN 0.175 nan 8.250 nan 0.000 0.441 228 F N 0.767 120.724 119.950 0.012 0.000 2.541 228 F HA 0.368 4.891 4.527 -0.007 0.000 0.331 228 F C 0.204 175.985 175.800 -0.031 0.000 1.057 228 F CA -1.378 56.584 58.000 -0.063 0.000 0.975 228 F CB 1.045 39.940 39.000 -0.176 0.000 1.246 228 F HN 0.738 nan 8.300 nan 0.000 0.484 229 D N 0.194 120.674 120.400 0.135 0.000 2.313 229 D HA 0.035 4.671 4.640 -0.006 0.000 0.247 229 D C 0.573 176.910 176.300 0.061 0.000 1.094 229 D CA -0.269 53.769 54.000 0.062 0.000 0.925 229 D CB 1.401 42.195 40.800 -0.010 0.000 1.188 229 D HN 0.734 nan 8.370 nan 0.000 0.430 230 E N -0.030 120.226 120.200 0.093 0.000 2.233 230 E HA -0.296 4.051 4.350 -0.006 0.000 0.199 230 E C 1.672 178.200 176.600 -0.120 0.000 1.004 230 E CA 1.387 57.856 56.400 0.115 0.000 0.819 230 E CB 0.180 29.966 29.700 0.143 0.000 0.738 230 E HN 0.622 nan 8.360 nan 0.000 0.478 231 Q N -0.054 119.660 119.800 -0.143 0.000 2.165 231 Q HA -0.116 4.221 4.340 -0.006 0.000 0.197 231 Q C 2.183 178.035 176.000 -0.246 0.000 0.952 231 Q CA 0.493 56.167 55.803 -0.214 0.000 0.848 231 Q CB 0.024 28.664 28.738 -0.164 0.000 0.931 231 Q HN -0.019 nan 8.270 nan 0.000 0.470 232 R N 0.270 120.603 120.500 -0.278 0.000 2.105 232 R HA -0.079 4.257 4.340 -0.006 0.000 0.239 232 R C 1.968 177.882 176.300 -0.643 0.000 1.135 232 R CA 2.373 58.151 56.100 -0.537 0.000 0.967 232 R CB -0.677 29.257 30.300 -0.611 0.000 0.861 232 R HN 0.250 nan 8.270 nan 0.000 0.442 233 T N -0.129 114.280 114.554 -0.241 0.000 2.770 233 T HA -0.011 4.335 4.350 -0.006 0.000 0.263 233 T C 1.757 176.504 174.700 0.078 0.000 1.039 233 T CA 1.327 63.454 62.100 0.045 0.000 1.142 233 T CB -0.418 68.675 68.868 0.375 0.000 0.868 233 T HN 0.416 nan 8.240 nan 0.000 0.435 234 A N 1.103 123.834 122.820 -0.149 0.000 1.902 234 A HA -0.108 4.208 4.320 -0.006 0.000 0.217 234 A C 2.546 180.089 177.584 -0.067 0.000 1.181 234 A CA 2.009 53.900 52.037 -0.244 0.000 0.623 234 A CB -1.262 17.357 19.000 -0.636 0.000 0.818 234 A HN 0.434 nan 8.150 nan 0.000 0.443 235 T N -1.124 113.382 114.554 -0.080 0.000 2.708 235 T HA -0.144 4.202 4.350 -0.006 0.000 0.266 235 T C 1.776 176.584 174.700 0.181 0.000 1.037 235 T CA 1.712 63.822 62.100 0.017 0.000 1.146 235 T CB -0.422 68.433 68.868 -0.020 0.000 0.865 235 T HN 0.505 nan 8.240 nan 0.000 0.435 236 Y N 1.070 121.351 120.300 -0.032 0.000 2.181 236 Y HA -0.049 4.498 4.550 -0.006 0.000 0.288 236 Y C 2.377 178.355 175.900 0.131 0.000 1.146 236 Y CA -0.236 57.872 58.100 0.014 0.000 1.164 236 Y CB -0.790 37.621 38.460 -0.082 0.000 0.982 236 Y HN 0.197 nan 8.280 nan 0.000 0.515 237 I N -0.313 120.463 120.570 0.343 0.000 2.179 237 I HA -0.256 3.910 4.170 -0.006 0.000 0.242 237 I C 2.198 178.412 176.117 0.162 0.000 1.088 237 I CA 1.811 63.270 61.300 0.264 0.000 1.357 237 I CB -1.771 36.395 38.000 0.276 0.000 1.051 237 I HN 0.203 nan 8.210 nan 0.000 0.409 238 T N 0.514 115.144 114.554 0.128 0.000 2.635 238 T HA -0.234 4.112 4.350 -0.006 0.000 0.267 238 T C 1.777 176.527 174.700 0.084 0.000 1.040 238 T CA 1.628 63.782 62.100 0.090 0.000 1.156 238 T CB -0.547 68.359 68.868 0.062 0.000 0.863 238 T HN 0.377 nan 8.240 nan 0.000 0.430 239 E N 1.001 121.253 120.200 0.086 0.000 2.058 239 E HA -0.088 4.259 4.350 -0.006 0.000 0.194 239 E C 2.278 178.894 176.600 0.026 0.000 0.997 239 E CA 1.066 57.501 56.400 0.060 0.000 0.801 239 E CB -0.454 29.266 29.700 0.034 0.000 0.746 239 E HN 0.396 nan 8.360 nan 0.000 0.450 240 L N 0.533 121.781 121.223 0.042 0.000 1.989 240 L HA -0.255 4.082 4.340 -0.006 0.000 0.211 240 L C 2.611 179.483 176.870 0.003 0.000 1.071 240 L CA 1.261 56.109 54.840 0.015 0.000 0.749 240 L CB -0.574 41.526 42.059 0.067 0.000 0.890 240 L HN 0.177 nan 8.230 nan 0.000 0.431 241 A N 0.069 122.914 122.820 0.042 0.000 1.892 241 A HA -0.274 4.042 4.320 -0.006 0.000 0.218 241 A C 2.094 179.698 177.584 0.032 0.000 1.188 241 A CA 2.254 54.316 52.037 0.041 0.000 0.631 241 A CB -0.754 18.284 19.000 0.063 0.000 0.822 241 A HN 0.476 nan 8.150 nan 0.000 0.447 242 N N 0.209 118.934 118.700 0.041 0.000 2.069 242 N HA -0.157 4.579 4.740 -0.006 0.000 0.191 242 N C 1.930 177.414 175.510 -0.043 0.000 1.031 242 N CA 1.799 54.888 53.050 0.064 0.000 0.852 242 N CB -0.622 37.944 38.487 0.130 0.000 1.018 242 N HN 0.490 nan 8.380 nan 0.000 0.423 243 A N 0.935 123.625 122.820 -0.217 0.000 1.898 243 A HA -0.033 4.283 4.320 -0.006 0.000 0.216 243 A C 2.451 179.951 177.584 -0.139 0.000 1.181 243 A CA 0.909 52.666 52.037 -0.466 0.000 0.620 243 A CB -0.734 18.029 19.000 -0.395 0.000 0.819 243 A HN 0.226 nan 8.150 nan 0.000 0.442 244 L N -0.744 120.446 121.223 -0.054 0.000 2.083 244 L HA -0.142 4.194 4.340 -0.006 0.000 0.209 244 L C 2.851 179.781 176.870 0.100 0.000 1.083 244 L CA 1.327 56.181 54.840 0.022 0.000 0.752 244 L CB -0.378 41.686 42.059 0.009 0.000 0.899 244 L HN 0.319 nan 8.230 nan 0.000 0.433 245 S N -1.192 114.560 115.700 0.086 0.000 2.370 245 S HA -0.253 4.214 4.470 -0.006 0.000 0.226 245 S C 1.908 176.613 174.600 0.175 0.000 1.033 245 S CA 1.404 59.669 58.200 0.107 0.000 1.011 245 S CB -0.348 62.904 63.200 0.086 0.000 0.852 245 S HN 0.470 nan 8.310 nan 0.000 0.457 246 Y N 1.306 121.637 120.300 0.051 0.000 2.145 246 Y HA -0.244 4.304 4.550 -0.004 0.000 0.286 246 Y C 2.522 178.473 175.900 0.085 0.000 1.145 246 Y CA 1.382 59.531 58.100 0.081 0.000 1.148 246 Y CB -0.819 37.690 38.460 0.081 0.000 0.981 246 Y HN 0.296 nan 8.280 nan 0.000 0.507 247 C N 0.030 119.462 119.300 0.221 0.000 2.432 247 C HA -0.213 4.243 4.460 -0.006 0.000 0.277 247 C C 2.731 177.762 174.990 0.068 0.000 1.249 247 C CA 1.463 60.561 59.018 0.133 0.000 1.725 247 C CB -1.598 26.247 27.740 0.175 0.000 2.028 247 C HN 0.681 nan 8.230 nan 0.000 0.477 248 H N 1.390 120.477 119.070 0.029 0.000 2.353 248 H HA -0.158 4.396 4.556 -0.003 0.000 0.298 248 H C 2.455 177.772 175.328 -0.019 0.000 1.103 248 H CA 2.453 58.512 56.048 0.019 0.000 1.293 248 H CB -0.242 29.542 29.762 0.037 0.000 1.372 248 H HN 0.595 nan 8.280 nan 0.000 0.501 249 S N 0.177 115.941 115.700 0.106 0.000 2.355 249 S HA -0.099 4.367 4.470 -0.006 0.000 0.222 249 S C 2.195 176.730 174.600 -0.108 0.000 1.031 249 S CA 1.541 59.746 58.200 0.009 0.000 0.993 249 S CB -0.467 62.728 63.200 -0.008 0.000 0.859 249 S HN 0.527 nan 8.310 nan 0.000 0.453 250 K N 0.670 120.930 120.400 -0.233 0.000 2.630 250 K HA 0.515 4.831 4.320 -0.006 0.000 0.204 250 K C 1.434 177.964 176.600 -0.117 0.000 1.024 250 K CA 1.175 57.326 56.287 -0.227 0.000 1.157 250 K CB -2.054 30.213 32.500 -0.388 0.000 0.899 250 K HN 1.320 nan 8.250 nan 0.000 0.501 251 R N -2.051 118.386 120.500 -0.104 0.000 3.989 251 R HA -0.129 4.207 4.340 -0.006 0.000 0.377 251 R C 0.354 176.605 176.300 -0.080 0.000 1.158 251 R CA 1.396 57.434 56.100 -0.103 0.000 1.035 251 R CB -3.008 27.245 30.300 -0.078 0.000 1.557 251 R HN 0.772 nan 8.270 nan 0.000 0.551 252 V N 1.678 121.566 119.914 -0.044 0.000 2.293 252 V HA 0.571 4.687 4.120 -0.006 0.000 0.275 252 V C 0.785 176.903 176.094 0.040 0.000 1.021 252 V CA -0.581 61.724 62.300 0.007 0.000 0.815 252 V CB 1.116 32.970 31.823 0.053 0.000 1.025 252 V HN 0.448 nan 8.190 nan 0.000 0.448 253 I N 3.924 124.504 120.570 0.017 0.000 2.945 253 I HA 0.361 4.527 4.170 -0.006 0.000 0.292 253 I C 0.436 176.625 176.117 0.120 0.000 1.093 253 I CA -0.151 61.188 61.300 0.064 0.000 1.336 253 I CB 0.438 38.451 38.000 0.022 0.000 1.435 253 I HN 0.561 nan 8.210 nan 0.000 0.593 254 H N 2.482 121.583 119.070 0.052 0.000 2.747 254 H HA 0.648 5.200 4.556 -0.006 0.000 0.371 254 H C 0.027 175.381 175.328 0.043 0.000 1.161 254 H CA -0.435 55.642 56.048 0.049 0.000 1.167 254 H CB 1.538 31.337 29.762 0.061 0.000 1.732 254 H HN 0.693 nan 8.280 nan 0.000 0.544 255 R N 2.062 122.356 120.500 -0.344 0.000 1.357 255 R HA 0.097 4.433 4.340 -0.006 0.000 0.099 255 R C 0.232 176.592 176.300 0.099 0.000 1.519 255 R CA 0.806 56.838 56.100 -0.113 0.000 1.981 255 R CB -1.279 28.913 30.300 -0.181 0.000 1.068 255 R HN 0.866 nan 8.270 nan 0.000 0.638 256 D N 0.386 120.811 120.400 0.042 0.000 2.210 256 D HA 0.375 5.011 4.640 -0.006 0.000 0.249 256 D C -0.671 175.794 176.300 0.275 0.000 1.062 256 D CA -0.229 53.860 54.000 0.148 0.000 0.891 256 D CB 1.501 42.341 40.800 0.067 0.000 1.186 256 D HN 0.388 nan 8.370 nan 0.000 0.432 257 I N 0.983 121.683 120.570 0.218 0.000 2.441 257 I HA 0.274 4.440 4.170 -0.006 0.000 0.295 257 I C 0.341 176.513 176.117 0.092 0.000 0.994 257 I CA -0.733 60.658 61.300 0.152 0.000 1.144 257 I CB 1.597 39.630 38.000 0.055 0.000 1.314 257 I HN 0.158 nan 8.210 nan 0.000 0.445 258 K N 6.002 126.454 120.400 0.086 0.000 2.350 258 K HA 0.445 4.761 4.320 -0.006 0.000 0.241 258 K C -2.022 174.650 176.600 0.120 0.000 0.994 258 K CA -1.481 54.851 56.287 0.074 0.000 0.839 258 K CB 1.686 34.210 32.500 0.040 0.000 1.244 258 K HN 0.119 nan 8.250 nan 0.000 0.443 259 P HA -0.172 nan 4.420 nan 0.000 0.215 259 P C 0.113 177.548 177.300 0.224 0.000 1.153 259 P CA 1.341 64.607 63.100 0.277 0.000 0.853 259 P CB 0.274 32.191 31.700 0.361 0.000 0.788 260 E N -0.848 119.422 120.200 0.116 0.000 2.204 260 E HA -0.130 4.217 4.350 -0.006 0.000 0.195 260 E C 1.091 177.718 176.600 0.046 0.000 0.990 260 E CA 0.876 57.274 56.400 -0.003 0.000 0.821 260 E CB -0.752 28.820 29.700 -0.214 0.000 0.750 260 E HN 0.279 nan 8.360 nan 0.000 0.477 261 N N 0.042 118.785 118.700 0.071 0.000 2.268 261 N HA 0.112 4.848 4.740 -0.006 0.000 0.204 261 N C -0.641 174.925 175.510 0.094 0.000 1.124 261 N CA 0.193 53.300 53.050 0.096 0.000 0.838 261 N CB 0.533 39.078 38.487 0.097 0.000 0.994 261 N HN 0.135 nan 8.380 nan 0.000 0.489 262 L N 1.287 122.566 121.223 0.094 0.000 2.298 262 L HA 0.464 4.800 4.340 -0.006 0.000 0.284 262 L C -0.235 176.653 176.870 0.029 0.000 1.013 262 L CA -0.434 54.442 54.840 0.060 0.000 0.824 262 L CB 1.612 43.728 42.059 0.096 0.000 1.221 262 L HN -0.196 nan 8.230 nan 0.000 0.418 263 L N 3.919 125.132 121.223 -0.017 0.000 2.332 263 L HA 0.601 4.937 4.340 -0.006 0.000 0.269 263 L C -0.657 176.151 176.870 -0.102 0.000 1.016 263 L CA -0.728 54.085 54.840 -0.045 0.000 0.809 263 L CB 2.102 44.133 42.059 -0.045 0.000 1.280 263 L HN 0.438 nan 8.230 nan 0.000 0.447 264 L N 0.903 122.055 121.223 -0.117 0.000 2.343 264 L HA 0.521 4.857 4.340 -0.006 0.000 0.278 264 L C 0.551 177.331 176.870 -0.150 0.000 0.996 264 L CA -0.460 54.295 54.840 -0.143 0.000 0.831 264 L CB 1.540 43.525 42.059 -0.124 0.000 1.232 264 L HN 0.644 nan 8.230 nan 0.000 0.413 265 G N 0.789 109.510 108.800 -0.132 0.000 2.570 265 G HA2 0.192 4.149 3.960 -0.006 0.000 0.276 265 G HA3 0.192 4.149 3.960 -0.006 0.000 0.276 265 G C 0.997 175.835 174.900 -0.103 0.000 1.346 265 G CA 0.268 45.298 45.100 -0.117 0.000 1.034 265 G HN 0.684 nan 8.290 nan 0.000 0.512 266 S N -0.640 115.014 115.700 -0.075 0.000 2.357 266 S HA 0.050 4.516 4.470 -0.006 0.000 0.221 266 S C 1.991 176.568 174.600 -0.039 0.000 1.031 266 S CA 1.162 59.330 58.200 -0.053 0.000 0.982 266 S CB -0.331 62.852 63.200 -0.028 0.000 0.853 266 S HN 1.078 nan 8.310 nan 0.000 0.458 267 A N 0.887 123.688 122.820 -0.032 0.000 2.648 267 A HA 0.601 4.918 4.320 -0.006 0.000 0.269 267 A C 1.548 179.115 177.584 -0.028 0.000 1.392 267 A CA 0.215 52.237 52.037 -0.025 0.000 1.019 267 A CB -1.640 17.350 19.000 -0.017 0.000 1.009 267 A HN 1.447 nan 8.150 nan 0.000 0.565 268 G N 0.146 108.923 108.800 -0.038 0.000 2.189 268 G HA2 -0.316 3.641 3.960 -0.006 0.000 0.267 268 G HA3 -0.316 3.641 3.960 -0.006 0.000 0.267 268 G C 0.172 175.046 174.900 -0.043 0.000 0.975 268 G CA 0.419 45.501 45.100 -0.031 0.000 0.644 268 G HN 1.004 nan 8.290 nan 0.000 0.537 269 E N 0.627 120.790 120.200 -0.061 0.000 2.373 269 E HA 0.404 4.751 4.350 -0.006 0.000 0.267 269 E C -0.061 176.445 176.600 -0.158 0.000 1.032 269 E CA -0.707 55.645 56.400 -0.080 0.000 0.889 269 E CB 1.547 31.220 29.700 -0.046 0.000 0.984 269 E HN 0.449 nan 8.360 nan 0.000 0.425 270 L N 2.389 123.483 121.223 -0.214 0.000 2.312 270 L HA 0.340 4.676 4.340 -0.006 0.000 0.281 270 L C -0.625 176.153 176.870 -0.154 0.000 1.070 270 L CA -0.138 54.525 54.840 -0.295 0.000 0.805 270 L CB 0.633 42.424 42.059 -0.447 0.000 1.174 270 L HN 0.545 nan 8.230 nan 0.000 0.434 271 K N 6.225 126.547 120.400 -0.130 0.000 2.535 271 K HA 0.461 4.777 4.320 -0.006 0.000 0.253 271 K C -0.856 175.712 176.600 -0.053 0.000 0.953 271 K CA -0.462 55.779 56.287 -0.077 0.000 0.863 271 K CB 1.407 33.866 32.500 -0.068 0.000 1.111 271 K HN 0.577 nan 8.250 nan 0.000 0.431 272 I N 2.569 123.110 120.570 -0.048 0.000 2.662 272 I HA -0.062 4.105 4.170 -0.006 0.000 0.285 272 I C 0.646 176.775 176.117 0.018 0.000 1.161 272 I CA 0.463 61.749 61.300 -0.023 0.000 1.415 272 I CB 0.692 38.653 38.000 -0.065 0.000 1.385 272 I HN 0.702 nan 8.210 nan 0.000 0.552 273 A N 5.143 128.001 122.820 0.064 0.000 2.956 273 A HA 0.304 4.620 4.320 -0.006 0.000 0.294 273 A C -0.184 177.541 177.584 0.234 0.000 0.993 273 A CA -0.529 51.569 52.037 0.101 0.000 1.032 273 A CB -0.237 18.803 19.000 0.066 0.000 1.129 273 A HN 0.665 nan 8.150 nan 0.000 0.505 274 D N 0.301 120.854 120.400 0.255 0.000 2.344 274 D HA 0.641 5.277 4.640 -0.006 0.000 0.244 274 D C -0.077 176.496 176.300 0.455 0.000 1.134 274 D CA 0.840 55.035 54.000 0.326 0.000 0.930 274 D CB 0.627 41.679 40.800 0.420 0.000 1.175 274 D HN 0.419 nan 8.370 nan 0.000 0.437 294 D N -0.269 120.145 120.400 0.024 0.000 2.354 294 D HA -0.122 4.514 4.640 -0.006 0.000 0.216 294 D C 0.679 176.758 176.300 -0.369 0.000 0.970 294 D CA 1.456 55.347 54.000 -0.182 0.000 0.905 294 D CB 0.170 40.801 40.800 -0.282 0.000 0.903 294 D HN 0.574 nan 8.370 nan 0.000 0.508 295 Y N -0.660 119.635 120.300 -0.008 0.000 2.481 295 Y HA 0.290 4.835 4.550 -0.009 0.000 0.247 295 Y C 0.652 176.547 175.900 -0.008 0.000 1.151 295 Y CA -0.361 57.735 58.100 -0.008 0.000 1.238 295 Y CB 0.372 38.828 38.460 -0.007 0.000 1.179 295 Y HN -0.223 nan 8.280 nan 0.000 0.524 296 L N 4.206 125.488 121.223 0.098 0.000 2.367 296 L HA 0.252 4.588 4.340 -0.006 0.000 0.275 296 L C -1.908 174.973 176.870 0.020 0.000 1.129 296 L CA -1.818 53.053 54.840 0.052 0.000 0.839 296 L CB 0.461 42.541 42.059 0.035 0.000 1.133 296 L HN -0.042 nan 8.230 nan 0.000 0.453 297 P HA 0.309 nan 4.420 nan 0.000 0.279 297 P C -2.386 174.912 177.300 -0.004 0.000 1.276 297 P CA -1.725 61.377 63.100 0.004 0.000 0.801 297 P CB 0.339 32.045 31.700 0.008 0.000 1.127 298 P HA -0.144 nan 4.420 nan 0.000 0.216 298 P C 1.120 178.412 177.300 -0.014 0.000 1.150 298 P CA 1.434 64.526 63.100 -0.013 0.000 0.837 298 P CB -0.165 31.527 31.700 -0.013 0.000 0.786 299 E N -0.996 119.198 120.200 -0.010 0.000 2.438 299 E HA -0.027 4.319 4.350 -0.006 0.000 0.192 299 E C 1.093 177.686 176.600 -0.012 0.000 1.110 299 E CA 0.588 56.981 56.400 -0.012 0.000 0.893 299 E CB -0.577 29.118 29.700 -0.007 0.000 0.990 299 E HN 0.330 nan 8.360 nan 0.000 0.490 300 M N -0.096 119.498 119.600 -0.011 0.000 2.139 300 M HA 0.219 4.696 4.480 -0.006 0.000 0.343 300 M C 1.670 177.963 176.300 -0.012 0.000 0.886 300 M CA 0.064 55.358 55.300 -0.009 0.000 1.134 300 M CB 0.619 33.218 32.600 -0.002 0.000 2.064 300 M HN 0.143 nan 8.290 nan 0.000 0.699 301 I N -2.675 117.887 120.570 -0.014 0.000 3.941 301 I HA 0.208 4.374 4.170 -0.006 0.000 0.321 301 I C 0.944 177.048 176.117 -0.023 0.000 1.284 301 I CA 0.657 61.947 61.300 -0.016 0.000 1.226 301 I CB 0.066 38.058 38.000 -0.014 0.000 1.045 301 I HN 0.060 nan 8.210 nan 0.000 0.420 302 E N 1.729 121.912 120.200 -0.028 0.000 2.474 302 E HA 0.256 4.602 4.350 -0.006 0.000 0.195 302 E C 1.648 178.221 176.600 -0.045 0.000 1.039 302 E CA 0.375 56.752 56.400 -0.039 0.000 0.881 302 E CB 0.400 30.072 29.700 -0.046 0.000 0.970 302 E HN 0.638 nan 8.360 nan 0.000 0.486 303 G N 1.994 110.773 108.800 -0.035 0.000 2.686 303 G HA2 -0.453 3.503 3.960 -0.006 0.000 0.329 303 G HA3 -0.453 3.503 3.960 -0.006 0.000 0.329 303 G C 0.585 175.461 174.900 -0.039 0.000 1.187 303 G CA 0.629 45.709 45.100 -0.033 0.000 0.965 303 G HN 0.549 nan 8.290 nan 0.000 0.549 304 R N -0.942 119.532 120.500 -0.044 0.000 2.215 304 R HA 0.853 5.189 4.340 -0.006 0.000 0.337 304 R C 1.557 177.811 176.300 -0.077 0.000 1.010 304 R CA 0.964 57.036 56.100 -0.047 0.000 0.871 304 R CB -0.026 30.253 30.300 -0.034 0.000 1.134 304 R HN 2.085 nan 8.270 nan 0.000 0.477 305 M N 1.203 120.731 119.600 -0.120 0.000 2.085 305 M HA 0.115 4.591 4.480 -0.006 0.000 0.258 305 M C 0.993 177.104 176.300 -0.315 0.000 1.089 305 M CA 1.380 56.519 55.300 -0.268 0.000 1.123 305 M CB -0.657 31.710 32.600 -0.387 0.000 1.284 305 M HN 0.817 nan 8.290 nan 0.000 0.421 306 H N 0.165 119.237 119.070 0.003 0.000 2.746 306 H HA 0.454 5.007 4.556 -0.003 0.000 0.269 306 H C -0.258 175.074 175.328 0.008 0.000 1.248 306 H CA -0.311 55.745 56.048 0.014 0.000 1.258 306 H CB 0.743 30.514 29.762 0.016 0.000 1.441 306 H HN 0.665 nan 8.280 nan 0.000 0.508 307 D N 1.510 121.965 120.400 0.091 0.000 2.423 307 D HA -0.092 4.544 4.640 -0.006 0.000 0.212 307 D C 1.741 178.095 176.300 0.090 0.000 1.060 307 D CA 0.180 54.218 54.000 0.062 0.000 0.872 307 D CB 0.720 41.531 40.800 0.019 0.000 1.012 307 D HN 0.539 nan 8.370 nan 0.000 0.503 308 E N 0.663 120.936 120.200 0.121 0.000 2.160 308 E HA -0.176 4.170 4.350 -0.006 0.000 0.195 308 E C 1.201 177.906 176.600 0.176 0.000 0.991 308 E CA 0.792 57.300 56.400 0.181 0.000 0.810 308 E CB -0.225 29.635 29.700 0.267 0.000 0.742 308 E HN 0.201 nan 8.360 nan 0.000 0.466 309 K N 0.994 121.482 120.400 0.146 0.000 2.444 309 K HA 0.120 4.436 4.320 -0.006 0.000 0.193 309 K C 2.072 178.744 176.600 0.119 0.000 1.024 309 K CA 0.068 56.427 56.287 0.120 0.000 1.077 309 K CB 0.289 32.843 32.500 0.089 0.000 0.833 309 K HN 0.039 nan 8.250 nan 0.000 0.517 310 V N 1.877 121.857 119.914 0.111 0.000 2.295 310 V HA -0.233 3.883 4.120 -0.006 0.000 0.246 310 V C 1.621 177.823 176.094 0.180 0.000 1.049 310 V CA 1.831 64.198 62.300 0.111 0.000 1.024 310 V CB -0.328 31.536 31.823 0.069 0.000 0.648 310 V HN 0.273 nan 8.190 nan 0.000 0.447 311 D N 0.238 120.737 120.400 0.166 0.000 2.221 311 D HA -0.139 4.497 4.640 -0.006 0.000 0.204 311 D C 2.043 178.418 176.300 0.124 0.000 0.982 311 D CA 0.970 55.062 54.000 0.154 0.000 0.857 311 D CB -0.065 40.817 40.800 0.137 0.000 0.934 311 D HN 0.266 nan 8.370 nan 0.000 0.475 312 L N -0.126 121.174 121.223 0.130 0.000 2.109 312 L HA -0.095 4.241 4.340 -0.006 0.000 0.207 312 L C 2.273 179.208 176.870 0.109 0.000 1.086 312 L CA 0.899 55.798 54.840 0.098 0.000 0.760 312 L CB -1.321 40.792 42.059 0.090 0.000 0.910 312 L HN 0.324 nan 8.230 nan 0.000 0.437 313 W N 0.809 122.098 121.300 -0.017 0.000 2.379 313 W HA -0.189 4.467 4.660 -0.006 0.000 0.307 313 W C 2.444 178.937 176.519 -0.044 0.000 1.200 313 W CA 1.538 58.860 57.345 -0.038 0.000 1.297 313 W CB -0.194 29.240 29.460 -0.044 0.000 1.140 313 W HN 0.106 nan 8.180 nan 0.000 0.507 314 S N 1.353 117.188 115.700 0.225 0.000 2.365 314 S HA -0.233 4.233 4.470 -0.006 0.000 0.225 314 S C 2.006 176.572 174.600 -0.056 0.000 1.039 314 S CA 1.847 60.104 58.200 0.096 0.000 1.033 314 S CB -0.765 62.517 63.200 0.136 0.000 0.887 314 S HN 0.261 nan 8.310 nan 0.000 0.447 315 L N 0.556 121.760 121.223 -0.032 0.000 2.079 315 L HA -0.132 4.204 4.340 -0.006 0.000 0.210 315 L C 2.631 179.418 176.870 -0.139 0.000 1.081 315 L CA 1.243 56.050 54.840 -0.055 0.000 0.752 315 L CB -1.064 40.994 42.059 -0.001 0.000 0.896 315 L HN 0.441 nan 8.230 nan 0.000 0.433 316 G N -0.511 108.154 108.800 -0.225 0.000 2.453 316 G HA2 -0.220 3.737 3.960 -0.006 0.000 0.215 316 G HA3 -0.220 3.737 3.960 -0.006 0.000 0.215 316 G C 1.571 176.211 174.900 -0.434 0.000 1.201 316 G CA 0.929 45.814 45.100 -0.357 0.000 0.784 316 G HN 0.174 nan 8.290 nan 0.000 0.545 317 V N 1.056 120.647 119.914 -0.539 0.000 2.252 317 V HA -0.228 3.888 4.120 -0.006 0.000 0.249 317 V C 2.949 178.843 176.094 -0.334 0.000 1.056 317 V CA 1.944 63.958 62.300 -0.477 0.000 1.022 317 V CB -0.692 30.919 31.823 -0.354 0.000 0.641 317 V HN 0.342 nan 8.190 nan 0.000 0.445 318 L N -0.610 120.409 121.223 -0.340 0.000 1.956 318 L HA -0.294 4.042 4.340 -0.006 0.000 0.216 318 L C 2.745 179.185 176.870 -0.717 0.000 1.073 318 L CA 2.206 56.699 54.840 -0.578 0.000 0.762 318 L CB -0.895 40.842 42.059 -0.537 0.000 0.889 318 L HN 0.534 nan 8.230 nan 0.000 0.433 319 C N -0.897 118.183 119.300 -0.367 0.000 2.369 319 C HA -0.350 4.106 4.460 -0.006 0.000 0.273 319 C C 2.802 177.778 174.990 -0.023 0.000 1.172 319 C CA 1.670 60.661 59.018 -0.044 0.000 1.791 319 C CB -0.907 26.848 27.740 0.025 0.000 2.086 319 C HN 0.586 nan 8.230 nan 0.000 0.459 320 Y N 1.201 121.358 120.300 -0.238 0.000 2.070 320 Y HA -0.200 4.346 4.550 -0.006 0.000 0.280 320 Y C 2.492 178.295 175.900 -0.160 0.000 1.148 320 Y CA 2.619 60.586 58.100 -0.221 0.000 1.125 320 Y CB -0.850 37.373 38.460 -0.395 0.000 0.975 320 Y HN 0.523 nan 8.280 nan 0.000 0.492 321 E N -0.608 119.600 120.200 0.014 0.000 2.097 321 E HA -0.232 4.114 4.350 -0.006 0.000 0.196 321 E C 2.033 178.624 176.600 -0.015 0.000 1.000 321 E CA 1.728 58.113 56.400 -0.025 0.000 0.804 321 E CB -0.375 29.279 29.700 -0.076 0.000 0.740 321 E HN 0.444 nan 8.360 nan 0.000 0.454 322 F N 0.590 120.507 119.950 -0.055 0.000 2.095 322 F HA -0.183 4.341 4.527 -0.006 0.000 0.298 322 F C 2.223 177.957 175.800 -0.109 0.000 1.104 322 F CA 0.993 58.928 58.000 -0.108 0.000 1.232 322 F CB -0.890 38.223 39.000 0.189 0.000 0.987 322 F HN 0.110 nan 8.300 nan 0.000 0.475 323 L N -1.215 120.106 121.223 0.164 0.000 2.179 323 L HA -0.112 4.224 4.340 -0.006 0.000 0.208 323 L C 2.008 178.936 176.870 0.097 0.000 1.096 323 L CA 0.483 55.398 54.840 0.126 0.000 0.779 323 L CB -0.249 41.849 42.059 0.065 0.000 0.922 323 L HN -0.050 nan 8.230 nan 0.000 0.443 324 V N -1.786 118.078 119.914 -0.083 0.000 3.048 324 V HA 0.316 4.432 4.120 -0.006 0.000 0.241 324 V C 1.612 177.705 176.094 -0.002 0.000 1.129 324 V CA 0.955 63.231 62.300 -0.040 0.000 1.128 324 V CB 0.443 31.987 31.823 -0.466 0.000 0.849 324 V HN 0.526 nan 8.190 nan 0.000 0.475 325 G N 1.133 109.896 108.800 -0.062 0.000 2.218 325 G HA2 -0.185 3.771 3.960 -0.006 0.000 0.216 325 G HA3 -0.185 3.771 3.960 -0.006 0.000 0.216 325 G C 0.185 175.072 174.900 -0.022 0.000 0.994 325 G CA 0.172 45.229 45.100 -0.071 0.000 0.637 325 G HN 0.629 nan 8.290 nan 0.000 0.505 326 K N 0.337 120.752 120.400 0.024 0.000 2.469 326 K HA 0.666 4.982 4.320 -0.006 0.000 0.254 326 K C -3.310 173.375 176.600 0.141 0.000 0.939 326 K CA -2.284 54.044 56.287 0.069 0.000 0.812 326 K CB 3.325 35.871 32.500 0.076 0.000 1.301 326 K HN 0.042 nan 8.250 nan 0.000 0.433 327 P HA 0.105 nan 4.420 nan 0.000 0.272 327 P C -2.187 174.948 177.300 -0.275 0.000 1.230 327 P CA -1.244 61.825 63.100 -0.052 0.000 0.788 327 P CB 0.150 31.819 31.700 -0.053 0.000 0.949 328 P HA 0.039 nan 4.420 nan 0.000 0.225 328 P C 0.172 176.776 177.300 -1.159 0.000 1.156 328 P CA 1.327 63.426 63.100 -1.667 0.000 0.787 328 P CB -0.134 30.134 31.700 -2.387 0.000 0.802 329 F N -1.082 118.722 119.950 -0.244 0.000 2.764 329 F HA 0.231 4.754 4.527 -0.006 0.000 0.310 329 F C 0.873 176.647 175.800 -0.045 0.000 1.124 329 F CA -1.120 56.820 58.000 -0.099 0.000 1.252 329 F CB -0.348 38.627 39.000 -0.041 0.000 1.010 329 F HN -0.183 nan 8.300 nan 0.000 0.518 330 E N 2.567 122.787 120.200 0.034 0.000 2.417 330 E HA 0.418 4.765 4.350 -0.006 0.000 0.261 330 E C -0.462 176.173 176.600 0.058 0.000 1.000 330 E CA 0.325 56.756 56.400 0.051 0.000 0.919 330 E CB 0.972 30.689 29.700 0.028 0.000 0.955 330 E HN 0.355 nan 8.360 nan 0.000 0.455 331 A N 4.711 127.570 122.820 0.066 0.000 2.535 331 A HA 0.357 4.673 4.320 -0.006 0.000 0.296 331 A C 0.422 178.035 177.584 0.049 0.000 1.248 331 A CA -0.549 51.523 52.037 0.058 0.000 0.686 331 A CB 0.969 20.011 19.000 0.069 0.000 1.315 331 A HN 0.743 nan 8.150 nan 0.000 0.460 332 N N -0.171 118.554 118.700 0.042 0.000 2.178 332 N HA 0.015 4.751 4.740 -0.006 0.000 0.189 332 N C 0.345 175.874 175.510 0.032 0.000 1.048 332 N CA 1.654 54.724 53.050 0.033 0.000 0.855 332 N CB -0.552 37.952 38.487 0.027 0.000 1.028 332 N HN 0.744 nan 8.380 nan 0.000 0.441 333 T N -0.125 114.448 114.554 0.031 0.000 2.856 333 T HA 0.087 4.433 4.350 -0.006 0.000 0.306 333 T C 1.612 176.334 174.700 0.038 0.000 1.062 333 T CA 0.210 62.326 62.100 0.026 0.000 1.083 333 T CB 0.095 68.976 68.868 0.021 0.000 0.984 333 T HN 0.403 nan 8.240 nan 0.000 0.542 334 Y N -0.520 119.797 120.300 0.029 0.000 2.293 334 Y HA 0.075 4.621 4.550 -0.006 0.000 0.291 334 Y C 2.908 178.847 175.900 0.065 0.000 1.137 334 Y CA 1.326 59.453 58.100 0.044 0.000 1.202 334 Y CB -1.704 36.768 38.460 0.021 0.000 0.990 334 Y HN 0.894 nan 8.280 nan 0.000 0.537 335 Q N 0.756 120.574 119.800 0.030 0.000 2.084 335 Q HA -0.189 4.148 4.340 -0.006 0.000 0.202 335 Q C 1.937 177.994 176.000 0.095 0.000 0.978 335 Q CA 2.226 58.048 55.803 0.031 0.000 0.844 335 Q CB -0.875 27.854 28.738 -0.015 0.000 0.898 335 Q HN 0.890 nan 8.270 nan 0.000 0.426 336 E N -0.041 120.203 120.200 0.073 0.000 2.204 336 E HA -0.096 4.251 4.350 -0.006 0.000 0.194 336 E C 1.984 178.642 176.600 0.098 0.000 0.989 336 E CA 1.866 58.313 56.400 0.077 0.000 0.824 336 E CB -0.426 29.308 29.700 0.056 0.000 0.756 336 E HN 0.517 nan 8.360 nan 0.000 0.477 337 T N -0.425 114.194 114.554 0.108 0.000 2.770 337 T HA -0.127 4.220 4.350 -0.006 0.000 0.263 337 T C 1.265 176.027 174.700 0.103 0.000 1.039 337 T CA 1.261 63.432 62.100 0.119 0.000 1.142 337 T CB -0.630 68.305 68.868 0.112 0.000 0.868 337 T HN 0.359 nan 8.240 nan 0.000 0.435 338 Y N 2.127 122.420 120.300 -0.012 0.000 2.207 338 Y HA -0.173 4.372 4.550 -0.007 0.000 0.287 338 Y C 2.523 178.387 175.900 -0.060 0.000 1.156 338 Y CA 1.636 59.709 58.100 -0.046 0.000 1.182 338 Y CB -0.046 38.392 38.460 -0.037 0.000 0.979 338 Y HN -0.012 nan 8.280 nan 0.000 0.521 339 K N 0.408 120.899 120.400 0.151 0.000 2.002 339 K HA -0.192 4.124 4.320 -0.006 0.000 0.209 339 K C 2.106 178.692 176.600 -0.023 0.000 1.048 339 K CA 1.699 58.032 56.287 0.076 0.000 0.930 339 K CB -0.171 32.383 32.500 0.089 0.000 0.714 339 K HN 0.343 nan 8.250 nan 0.000 0.438 340 R N 0.194 120.694 120.500 -0.000 0.000 2.148 340 R HA 0.006 4.342 4.340 -0.006 0.000 0.223 340 R C 2.407 178.529 176.300 -0.297 0.000 1.088 340 R CA 0.849 56.959 56.100 0.017 0.000 0.985 340 R CB -0.201 30.222 30.300 0.205 0.000 0.880 340 R HN 0.294 nan 8.270 nan 0.000 0.451 341 I N 0.504 120.798 120.570 -0.461 0.000 2.252 341 I HA -0.223 3.943 4.170 -0.006 0.000 0.245 341 I C 2.065 177.816 176.117 -0.609 0.000 1.102 341 I CA 1.164 61.984 61.300 -0.800 0.000 1.385 341 I CB -0.154 37.535 38.000 -0.519 0.000 1.064 341 I HN 0.057 nan 8.210 nan 0.000 0.414 342 S N 0.692 116.114 115.700 -0.464 0.000 2.355 342 S HA -0.112 4.355 4.470 -0.006 0.000 0.222 342 S C 1.831 176.357 174.600 -0.124 0.000 1.031 342 S CA 1.202 59.194 58.200 -0.348 0.000 0.993 342 S CB -0.246 62.780 63.200 -0.291 0.000 0.859 342 S HN 0.399 nan 8.310 nan 0.000 0.453 343 R N 1.109 121.564 120.500 -0.074 0.000 2.320 343 R HA 0.223 4.560 4.340 -0.006 0.000 0.211 343 R C -0.262 176.078 176.300 0.066 0.000 0.931 343 R CA -0.042 56.078 56.100 0.033 0.000 1.071 343 R CB -0.068 30.243 30.300 0.019 0.000 1.025 343 R HN 0.115 nan 8.270 nan 0.000 0.495 344 V N 2.374 122.290 119.914 0.003 0.000 5.919 344 V HA -0.249 3.867 4.120 -0.006 0.000 0.195 344 V C -0.405 175.866 176.094 0.294 0.000 0.690 344 V CA 1.290 63.690 62.300 0.166 0.000 0.572 344 V CB -1.589 30.426 31.823 0.320 0.000 0.449 344 V HN 0.466 nan 8.190 nan 0.000 0.430 345 E N 2.823 123.229 120.200 0.343 0.000 2.376 345 E HA 0.589 4.936 4.350 -0.006 0.000 0.236 345 E C -0.350 176.443 176.600 0.323 0.000 0.962 345 E CA -0.422 56.108 56.400 0.217 0.000 0.768 345 E CB 1.061 30.825 29.700 0.107 0.000 1.236 345 E HN 0.703 nan 8.360 nan 0.000 0.431 346 F N -0.705 119.240 119.950 -0.008 0.000 2.588 346 F HA 0.734 5.257 4.527 -0.006 0.000 0.314 346 F C -0.510 175.076 175.800 -0.357 0.000 1.069 346 F CA -1.071 56.699 58.000 -0.382 0.000 0.931 346 F CB 1.665 40.131 39.000 -0.891 0.000 1.260 346 F HN -0.046 nan 8.300 nan 0.000 0.465 347 T N -0.033 114.369 114.554 -0.255 0.000 3.011 347 T HA 0.534 4.880 4.350 -0.006 0.000 0.303 347 T C -1.074 173.563 174.700 -0.105 0.000 0.997 347 T CA -0.528 61.438 62.100 -0.224 0.000 1.007 347 T CB 0.471 69.271 68.868 -0.113 0.000 1.017 347 T HN 0.493 nan 8.240 nan 0.000 0.443 348 F N 4.354 124.348 119.950 0.074 0.000 2.541 348 F HA 0.340 4.863 4.527 -0.007 0.000 0.378 348 F C -1.187 174.527 175.800 -0.144 0.000 1.068 348 F CA -1.630 56.350 58.000 -0.034 0.000 1.199 348 F CB -0.033 38.909 39.000 -0.097 0.000 1.091 348 F HN 0.381 nan 8.300 nan 0.000 0.555 349 P HA -0.026 nan 4.420 nan 0.000 0.269 349 P C 0.282 177.432 177.300 -0.250 0.000 1.215 349 P CA -0.122 62.889 63.100 -0.149 0.000 0.780 349 P CB 0.902 32.501 31.700 -0.168 0.000 0.898 350 D N 1.067 121.421 120.400 -0.077 0.000 2.190 350 D HA -0.207 4.429 4.640 -0.006 0.000 0.200 350 D C 1.481 177.752 176.300 -0.048 0.000 0.992 350 D CA 1.259 55.237 54.000 -0.036 0.000 0.854 350 D CB -0.532 40.292 40.800 0.040 0.000 0.936 350 D HN 0.522 nan 8.370 nan 0.000 0.462 351 F N -0.731 119.219 119.950 0.001 0.000 2.546 351 F HA 0.129 4.652 4.527 -0.006 0.000 0.298 351 F C 0.509 176.300 175.800 -0.014 0.000 1.120 351 F CA -0.197 57.799 58.000 -0.006 0.000 1.456 351 F CB -0.824 38.172 39.000 -0.007 0.000 1.088 351 F HN -0.304 nan 8.300 nan 0.000 0.572 352 V N 2.280 121.890 119.914 -0.506 0.000 2.637 352 V HA 0.099 4.215 4.120 -0.006 0.000 0.296 352 V C 1.018 176.982 176.094 -0.217 0.000 1.046 352 V CA -0.034 62.046 62.300 -0.367 0.000 1.066 352 V CB 0.830 32.390 31.823 -0.439 0.000 0.968 352 V HN 0.509 nan 8.190 nan 0.000 0.483 353 T N 2.466 116.928 114.554 -0.153 0.000 2.754 353 T HA 0.161 4.508 4.350 -0.006 0.000 0.286 353 T C 1.022 175.574 174.700 -0.247 0.000 0.997 353 T CA -0.366 61.669 62.100 -0.108 0.000 0.982 353 T CB 1.026 69.924 68.868 0.050 0.000 1.027 353 T HN 0.666 nan 8.240 nan 0.000 0.529 354 E N 1.586 121.687 120.200 -0.166 0.000 2.046 354 E HA 0.059 4.405 4.350 -0.006 0.000 0.190 354 E C 2.401 178.862 176.600 -0.231 0.000 0.982 354 E CA 1.557 57.838 56.400 -0.198 0.000 0.800 354 E CB -1.326 28.314 29.700 -0.099 0.000 0.756 354 E HN 0.895 nan 8.360 nan 0.000 0.449 355 G N 1.440 110.160 108.800 -0.132 0.000 2.469 355 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.220 355 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.220 355 G C 1.724 176.285 174.900 -0.566 0.000 1.136 355 G CA 1.638 46.697 45.100 -0.069 0.000 0.759 355 G HN 0.412 nan 8.290 nan 0.000 0.562 356 A N 0.660 122.778 122.820 -1.171 0.000 1.872 356 A HA 0.091 4.407 4.320 -0.006 0.000 0.214 356 A C 2.436 179.531 177.584 -0.814 0.000 1.187 356 A CA 1.512 52.671 52.037 -1.463 0.000 0.614 356 A CB -0.376 17.860 19.000 -1.274 0.000 0.826 356 A HN 0.334 nan 8.150 nan 0.000 0.442 357 R N -0.411 119.598 120.500 -0.818 0.000 2.091 357 R HA -0.187 4.149 4.340 -0.006 0.000 0.238 357 R C 1.983 178.005 176.300 -0.462 0.000 1.136 357 R CA 1.799 57.236 56.100 -1.104 0.000 0.959 357 R CB -0.481 29.121 30.300 -1.162 0.000 0.856 357 R HN 0.725 nan 8.270 nan 0.000 0.437 358 D N 0.179 120.397 120.400 -0.303 0.000 2.078 358 D HA -0.182 4.454 4.640 -0.006 0.000 0.193 358 D C 1.800 178.051 176.300 -0.082 0.000 0.990 358 D CA 1.017 54.965 54.000 -0.088 0.000 0.827 358 D CB 0.020 40.844 40.800 0.039 0.000 0.975 358 D HN 0.024 nan 8.370 nan 0.000 0.451 359 L N 0.536 121.600 121.223 -0.264 0.000 1.970 359 L HA -0.137 4.200 4.340 -0.006 0.000 0.212 359 L C 2.187 178.913 176.870 -0.241 0.000 1.071 359 L CA 1.683 56.238 54.840 -0.475 0.000 0.751 359 L CB -0.658 40.968 42.059 -0.722 0.000 0.889 359 L HN 0.258 nan 8.230 nan 0.000 0.432 360 I N -0.773 119.672 120.570 -0.208 0.000 2.194 360 I HA -0.359 3.807 4.170 -0.006 0.000 0.246 360 I C 2.393 178.477 176.117 -0.055 0.000 1.093 360 I CA 1.586 62.817 61.300 -0.116 0.000 1.355 360 I CB -0.504 37.529 38.000 0.056 0.000 1.046 360 I HN 0.304 nan 8.210 nan 0.000 0.413 361 S N 0.519 116.308 115.700 0.149 0.000 2.368 361 S HA -0.164 4.303 4.470 -0.006 0.000 0.225 361 S C 1.980 176.654 174.600 0.124 0.000 1.030 361 S CA 1.187 59.546 58.200 0.265 0.000 0.999 361 S CB -0.334 63.041 63.200 0.291 0.000 0.844 361 S HN 0.420 nan 8.310 nan 0.000 0.459 362 R N 0.692 121.222 120.500 0.051 0.000 2.115 362 R HA 0.067 4.403 4.340 -0.006 0.000 0.230 362 R C 2.027 178.341 176.300 0.022 0.000 1.111 362 R CA 0.879 57.004 56.100 0.042 0.000 0.976 362 R CB -0.458 29.862 30.300 0.033 0.000 0.870 362 R HN 0.379 nan 8.270 nan 0.000 0.445 363 L N 0.423 121.623 121.223 -0.038 0.000 2.209 363 L HA -0.001 4.336 4.340 -0.006 0.000 0.207 363 L C 1.148 177.984 176.870 -0.057 0.000 1.094 363 L CA 0.560 55.368 54.840 -0.054 0.000 0.790 363 L CB 0.024 42.007 42.059 -0.126 0.000 0.932 363 L HN 0.090 nan 8.230 nan 0.000 0.447 364 L N 1.497 122.633 121.223 -0.145 0.000 2.865 364 L HA 0.163 4.500 4.340 -0.006 0.000 0.233 364 L C -0.278 176.708 176.870 0.192 0.000 1.320 364 L CA -0.231 54.477 54.840 -0.220 0.000 1.225 364 L CB -0.352 41.300 42.059 -0.678 0.000 1.542 364 L HN 0.008 nan 8.230 nan 0.000 0.432 365 K N -0.510 120.054 120.400 0.274 0.000 2.156 365 K HA 0.170 4.486 4.320 -0.006 0.000 0.271 365 K C 0.908 177.694 176.600 0.311 0.000 0.995 365 K CA -0.624 55.824 56.287 0.269 0.000 0.890 365 K CB 1.543 34.144 32.500 0.167 0.000 1.073 365 K HN 0.117 nan 8.250 nan 0.000 0.454 366 H N 2.263 121.433 119.070 0.167 0.000 2.290 366 H HA -0.146 4.406 4.556 -0.007 0.000 0.298 366 H C -0.053 175.257 175.328 -0.029 0.000 1.087 366 H CA 1.419 57.493 56.048 0.043 0.000 1.291 366 H CB 0.416 30.183 29.762 0.009 0.000 1.369 366 H HN 0.628 nan 8.280 nan 0.000 0.492 367 N N 1.103 119.916 118.700 0.188 0.000 2.420 367 N HA -0.025 4.712 4.740 -0.006 0.000 0.262 367 N C -1.936 173.565 175.510 -0.015 0.000 1.144 367 N CA -1.404 51.681 53.050 0.058 0.000 0.952 367 N CB 1.520 40.012 38.487 0.009 0.000 1.081 367 N HN 0.057 nan 8.380 nan 0.000 0.480 368 P HA -0.164 nan 4.420 nan 0.000 0.216 368 P C 0.896 178.103 177.300 -0.156 0.000 1.154 368 P CA 1.401 64.432 63.100 -0.116 0.000 0.865 368 P CB 0.049 31.651 31.700 -0.164 0.000 0.789 369 S N -1.853 113.657 115.700 -0.317 0.000 2.786 369 S HA 0.027 4.494 4.470 -0.006 0.000 0.223 369 S C 1.421 175.978 174.600 -0.072 0.000 0.956 369 S CA 0.275 58.334 58.200 -0.236 0.000 0.961 369 S CB -0.738 62.259 63.200 -0.338 0.000 0.784 369 S HN 0.275 nan 8.310 nan 0.000 0.519 370 Q N 0.270 120.051 119.800 -0.032 0.000 2.280 370 Q HA 0.217 4.553 4.340 -0.006 0.000 0.244 370 Q C 0.012 176.035 176.000 0.038 0.000 0.847 370 Q CA -0.195 55.616 55.803 0.013 0.000 0.945 370 Q CB 0.580 29.335 28.738 0.028 0.000 1.115 370 Q HN 0.517 nan 8.270 nan 0.000 0.513 371 R N 2.769 123.296 120.500 0.045 0.000 2.491 371 R HA 0.158 4.494 4.340 -0.006 0.000 0.283 371 R C -2.299 174.030 176.300 0.048 0.000 1.072 371 R CA -1.433 54.703 56.100 0.061 0.000 1.048 371 R CB -0.260 30.093 30.300 0.087 0.000 0.983 371 R HN -0.008 nan 8.270 nan 0.000 0.450 372 P HA -0.055 nan 4.420 nan 0.000 0.269 372 P C -0.234 177.085 177.300 0.032 0.000 1.209 372 P CA 0.337 63.462 63.100 0.042 0.000 0.776 372 P CB 0.625 32.355 31.700 0.050 0.000 0.876 373 M N 2.748 122.359 119.600 0.019 0.000 2.238 373 M HA 0.035 4.511 4.480 -0.006 0.000 0.347 373 M C 1.805 178.099 176.300 -0.010 0.000 1.173 373 M CA -0.154 55.139 55.300 -0.012 0.000 1.147 373 M CB 0.262 32.843 32.600 -0.032 0.000 1.547 373 M HN 0.283 nan 8.290 nan 0.000 0.455 374 L N 2.585 123.788 121.223 -0.032 0.000 2.058 374 L HA -0.370 3.966 4.340 -0.006 0.000 0.226 374 L C 2.628 179.507 176.870 0.017 0.000 1.089 374 L CA 2.273 57.109 54.840 -0.006 0.000 0.799 374 L CB -1.084 40.959 42.059 -0.026 0.000 0.900 374 L HN 0.745 nan 8.230 nan 0.000 0.442 375 R N 0.608 121.110 120.500 0.004 0.000 2.159 375 R HA -0.292 4.044 4.340 -0.006 0.000 0.252 375 R C 1.874 178.203 176.300 0.047 0.000 1.144 375 R CA 2.403 58.518 56.100 0.025 0.000 0.961 375 R CB -1.030 29.279 30.300 0.015 0.000 0.877 375 R HN 0.497 nan 8.270 nan 0.000 0.444 376 E N 0.677 120.907 120.200 0.050 0.000 2.150 376 E HA -0.091 4.255 4.350 -0.006 0.000 0.193 376 E C 2.153 178.822 176.600 0.115 0.000 0.985 376 E CA 1.359 57.806 56.400 0.078 0.000 0.814 376 E CB 0.058 29.801 29.700 0.073 0.000 0.752 376 E HN 0.231 nan 8.360 nan 0.000 0.466 377 V N 1.018 120.987 119.914 0.093 0.000 2.295 377 V HA -0.249 3.868 4.120 -0.006 0.000 0.246 377 V C 2.224 178.399 176.094 0.135 0.000 1.049 377 V CA 1.367 63.731 62.300 0.106 0.000 1.024 377 V CB -0.392 31.472 31.823 0.069 0.000 0.648 377 V HN 0.211 nan 8.190 nan 0.000 0.447 378 L N -0.249 121.034 121.223 0.101 0.000 2.127 378 L HA -0.152 4.184 4.340 -0.006 0.000 0.211 378 L C 1.430 178.359 176.870 0.098 0.000 1.089 378 L CA 1.643 56.538 54.840 0.092 0.000 0.757 378 L CB -0.415 41.686 42.059 0.070 0.000 0.899 378 L HN 0.373 nan 8.230 nan 0.000 0.434 379 E N -1.772 118.492 120.200 0.105 0.000 2.698 379 E HA 0.136 4.482 4.350 -0.006 0.000 0.242 379 E C -0.706 175.975 176.600 0.134 0.000 1.243 379 E CA -0.105 56.351 56.400 0.093 0.000 1.483 379 E CB 0.103 29.841 29.700 0.063 0.000 1.495 379 E HN 0.233 nan 8.360 nan 0.000 0.440 380 H N -0.150 118.966 119.070 0.078 0.000 2.539 380 H HA 0.209 4.761 4.556 -0.006 0.000 0.332 380 H C -1.816 173.584 175.328 0.120 0.000 1.031 380 H CA -2.321 53.789 56.048 0.105 0.000 1.206 380 H CB 1.302 31.150 29.762 0.143 0.000 1.446 380 H HN -0.034 nan 8.280 nan 0.000 0.496 381 P HA -0.301 nan 4.420 nan 0.000 0.226 381 P C 1.125 178.485 177.300 0.100 0.000 1.154 381 P CA 1.668 64.708 63.100 -0.101 0.000 0.918 381 P CB -0.071 31.503 31.700 -0.211 0.000 0.790 382 W N -0.292 121.066 121.300 0.096 0.000 2.381 382 W HA -0.122 4.534 4.660 -0.007 0.000 0.301 382 W C 2.128 178.733 176.519 0.143 0.000 1.205 382 W CA 1.108 58.558 57.345 0.175 0.000 1.285 382 W CB -0.696 28.932 29.460 0.280 0.000 1.133 382 W HN -0.231 nan 8.180 nan 0.000 0.521 383 I N 0.718 121.451 120.570 0.272 0.000 2.113 383 I HA -0.255 3.911 4.170 -0.006 0.000 0.238 383 I C 2.388 178.480 176.117 -0.042 0.000 1.070 383 I CA 2.330 63.647 61.300 0.028 0.000 1.332 383 I CB -1.922 36.181 38.000 0.171 0.000 1.044 383 I HN 0.099 nan 8.210 nan 0.000 0.402 384 T N -0.920 113.650 114.554 0.027 0.000 3.228 384 T HA 0.123 4.470 4.350 -0.006 0.000 0.261 384 T C 1.234 175.911 174.700 -0.038 0.000 1.171 384 T CA 0.783 62.881 62.100 -0.004 0.000 1.056 384 T CB -0.319 68.558 68.868 0.015 0.000 0.938 384 T HN 0.340 nan 8.240 nan 0.000 0.539 385 A N 0.593 123.365 122.820 -0.079 0.000 2.469 385 A HA 0.393 4.709 4.320 -0.006 0.000 0.245 385 A C 1.768 179.255 177.584 -0.161 0.000 1.221 385 A CA -0.418 51.561 52.037 -0.097 0.000 0.946 385 A CB 0.372 19.334 19.000 -0.064 0.000 1.049 385 A HN 0.425 nan 8.150 nan 0.000 0.529 386 N N -1.146 117.416 118.700 -0.229 0.000 2.149 386 N HA 0.069 4.806 4.740 -0.006 0.000 0.229 386 N C 0.351 175.742 175.510 -0.198 0.000 1.284 386 N CA 0.179 53.072 53.050 -0.263 0.000 0.864 386 N CB 0.426 38.636 38.487 -0.462 0.000 1.169 386 N HN 0.207 nan 8.380 nan 0.000 0.478 387 S N 1.073 116.677 115.700 -0.160 0.000 2.568 387 S HA 0.328 4.794 4.470 -0.006 0.000 0.282 387 S C 0.435 174.996 174.600 -0.066 0.000 1.338 387 S CA -0.128 58.017 58.200 -0.092 0.000 1.045 387 S CB 0.438 63.607 63.200 -0.051 0.000 0.873 387 S HN 0.327 nan 8.310 nan 0.000 0.516 388 S N 0.000 115.673 115.700 -0.046 0.000 2.498 388 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 388 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 388 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517