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 2frp_1_G DATA FIRST_RESID 128 DATA SEQUENCE GLRRLTIRDL LAQGRTSSNA LEYVREEVFT NXXXXXXXXX XXXXSDITFS DATA SEQUENCE KQTANVKTIA HWVQASRQVM DDAPMLQSYI NNRLMYGLAL KEEGQLLNGD DATA SEQUENCE GTGDNLEGLN KVATAYDTSL NATGDTRADI IAHAIYQVTE SEFSASGIVL DATA SEQUENCE NPRDWHNIAL LKDNEGRYIF GGPQAFTSNI MWGLPVVPTK AQAAGTFTVG DATA SEQUENCE GFDMASQVWD RMDATVEVSR EDRDNFVKNM LTILCEERLA LAHYRPTAII DATA SEQUENCE KGTFSS 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 128 G C 0.000 174.861 174.900 -0.065 0.000 0.946 128 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 129 L N 1.548 122.715 121.223 -0.093 0.000 2.615 129 L HA 0.223 4.563 4.340 0.000 0.000 0.271 129 L C 0.768 177.618 176.870 -0.034 0.000 1.183 129 L CA 0.470 55.251 54.840 -0.097 0.000 0.933 129 L CB -0.148 41.834 42.059 -0.128 0.000 1.199 129 L HN 0.361 nan 8.230 nan 0.000 0.487 130 R N 5.936 126.416 120.500 -0.034 0.000 2.878 130 R HA 0.169 4.509 4.340 0.000 0.000 0.239 130 R C -0.072 176.221 176.300 -0.013 0.000 1.515 130 R CA 0.007 56.096 56.100 -0.018 0.000 1.210 130 R CB 0.023 30.315 30.300 -0.012 0.000 1.209 130 R HN 0.470 nan 8.270 nan 0.000 0.610 131 R N 2.539 123.032 120.500 -0.013 0.000 2.561 131 R HA 0.202 4.542 4.340 0.000 0.000 0.266 131 R C -1.192 175.085 176.300 -0.037 0.000 1.091 131 R CA -0.714 55.370 56.100 -0.026 0.000 0.927 131 R CB 1.173 31.465 30.300 -0.012 0.000 1.240 131 R HN 0.266 nan 8.270 nan 0.000 0.449 132 L N 2.754 123.937 121.223 -0.066 0.000 2.456 132 L HA 0.296 4.636 4.340 0.000 0.000 0.272 132 L C 0.150 176.964 176.870 -0.093 0.000 1.189 132 L CA 0.149 54.942 54.840 -0.077 0.000 0.846 132 L CB 1.161 43.164 42.059 -0.094 0.000 1.111 132 L HN 0.648 nan 8.230 nan 0.000 0.475 133 T N 2.422 116.919 114.554 -0.094 0.000 2.888 133 T HA 0.388 4.738 4.350 0.000 0.000 0.284 133 T C 1.451 176.059 174.700 -0.154 0.000 1.017 133 T CA -0.623 61.410 62.100 -0.112 0.000 1.022 133 T CB 1.870 70.685 68.868 -0.088 0.000 1.013 133 T HN 0.403 nan 8.240 nan 0.000 0.465 134 I N 1.035 121.494 120.570 -0.185 0.000 2.423 134 I HA -0.162 4.008 4.170 0.000 0.000 0.254 134 I C 2.758 178.738 176.117 -0.228 0.000 1.151 134 I CA 1.176 62.322 61.300 -0.257 0.000 1.421 134 I CB -0.221 37.629 38.000 -0.251 0.000 1.079 134 I HN 0.619 nan 8.210 nan 0.000 0.431 135 R N 1.048 121.451 120.500 -0.162 0.000 2.092 135 R HA -0.172 4.168 4.340 0.000 0.000 0.231 135 R C 1.676 177.900 176.300 -0.125 0.000 1.119 135 R CA 1.666 57.687 56.100 -0.132 0.000 0.970 135 R CB -0.070 30.169 30.300 -0.101 0.000 0.864 135 R HN 0.327 nan 8.270 nan 0.000 0.440 136 D N 0.610 120.940 120.400 -0.116 0.000 2.183 136 D HA -0.117 4.523 4.640 0.000 0.000 0.203 136 D C 1.983 178.226 176.300 -0.095 0.000 0.969 136 D CA 0.810 54.753 54.000 -0.094 0.000 0.842 136 D CB 0.009 40.763 40.800 -0.076 0.000 0.957 136 D HN 0.307 nan 8.370 nan 0.000 0.484 137 L N 0.408 121.550 121.223 -0.136 0.000 2.083 137 L HA -0.085 4.255 4.340 0.000 0.000 0.209 137 L C 1.252 178.095 176.870 -0.044 0.000 1.083 137 L CA 0.704 55.473 54.840 -0.117 0.000 0.752 137 L CB -0.332 41.531 42.059 -0.326 0.000 0.899 137 L HN -0.047 nan 8.230 nan 0.000 0.433 138 L N -0.639 120.524 121.223 -0.099 0.000 2.439 138 L HA 0.419 4.759 4.340 0.000 0.000 0.259 138 L C 0.523 177.324 176.870 -0.114 0.000 1.129 138 L CA -0.736 54.054 54.840 -0.084 0.000 0.803 138 L CB 0.580 42.559 42.059 -0.133 0.000 1.161 138 L HN -0.069 nan 8.230 nan 0.000 0.462 139 A N 1.270 124.001 122.820 -0.148 0.000 2.401 139 A HA 0.348 4.668 4.320 0.000 0.000 0.259 139 A C -0.395 177.026 177.584 -0.273 0.000 1.103 139 A CA -0.241 51.685 52.037 -0.185 0.000 0.789 139 A CB 0.136 19.021 19.000 -0.190 0.000 1.035 139 A HN 0.733 nan 8.150 nan 0.000 0.491 140 Q N 1.020 120.672 119.800 -0.247 0.000 2.333 140 Q HA 0.560 4.900 4.340 0.000 0.000 0.265 140 Q C 0.160 175.964 176.000 -0.327 0.000 0.989 140 Q CA -0.300 55.344 55.803 -0.265 0.000 0.842 140 Q CB 2.109 30.753 28.738 -0.158 0.000 1.262 140 Q HN 0.890 nan 8.270 nan 0.000 0.451 141 G N 1.837 110.357 108.800 -0.466 0.000 2.730 141 G HA2 0.705 4.665 3.960 0.000 0.000 0.289 141 G HA3 0.705 4.665 3.960 0.000 0.000 0.289 141 G C -1.140 173.697 174.900 -0.105 0.000 1.341 141 G CA -0.696 44.140 45.100 -0.440 0.000 0.932 141 G HN 0.394 nan 8.290 nan 0.000 0.481 142 R N -1.006 119.554 120.500 0.101 0.000 2.720 142 R HA 0.807 5.147 4.340 0.000 0.000 0.272 142 R C -0.274 176.252 176.300 0.377 0.000 0.991 142 R CA -0.378 55.846 56.100 0.206 0.000 1.010 142 R CB 2.149 32.519 30.300 0.116 0.000 1.141 142 R HN 0.630 nan 8.270 nan 0.000 0.494 143 T N -1.130 113.574 114.554 0.251 0.000 2.792 143 T HA 0.480 4.830 4.350 0.000 0.000 0.303 143 T C -1.156 173.598 174.700 0.090 0.000 1.310 143 T CA -0.548 61.655 62.100 0.171 0.000 1.007 143 T CB 1.303 70.251 68.868 0.132 0.000 1.335 143 T HN 0.359 nan 8.240 nan 0.000 0.504 144 S N 1.647 117.375 115.700 0.046 0.000 2.569 144 S HA 0.552 5.022 4.470 0.000 0.000 0.215 144 S C -0.889 173.718 174.600 0.011 0.000 1.096 144 S CA -0.442 57.776 58.200 0.031 0.000 1.183 144 S CB 0.489 63.707 63.200 0.031 0.000 1.324 144 S HN 0.596 nan 8.310 nan 0.000 0.421 145 S N 0.887 116.589 115.700 0.004 0.000 2.607 145 S HA 0.374 4.844 4.470 0.000 0.000 0.273 145 S C 0.859 175.458 174.600 -0.002 0.000 1.148 145 S CA -0.789 57.407 58.200 -0.008 0.000 0.833 145 S CB 1.638 64.821 63.200 -0.029 0.000 1.130 145 S HN 0.422 nan 8.310 nan 0.000 0.470 146 N N 0.959 119.657 118.700 -0.003 0.000 2.084 146 N HA 0.078 4.818 4.740 0.000 0.000 0.190 146 N C 0.203 175.715 175.510 0.004 0.000 1.030 146 N CA 1.725 54.777 53.050 0.003 0.000 0.849 146 N CB -0.016 38.472 38.487 0.002 0.000 1.012 146 N HN 0.721 nan 8.380 nan 0.000 0.423 147 A N -1.265 121.553 122.820 -0.003 0.000 2.533 147 A HA 0.679 4.999 4.320 0.000 0.000 0.293 147 A C -1.820 175.755 177.584 -0.015 0.000 1.228 147 A CA -0.710 51.328 52.037 0.003 0.000 0.689 147 A CB 0.812 19.822 19.000 0.017 0.000 1.303 147 A HN 0.089 nan 8.150 nan 0.000 0.444 148 L N 0.208 121.437 121.223 0.011 0.000 2.408 148 L HA 0.460 4.800 4.340 0.000 0.000 0.268 148 L C -0.804 176.129 176.870 0.105 0.000 0.986 148 L CA -0.363 54.481 54.840 0.006 0.000 0.820 148 L CB 2.321 44.328 42.059 -0.087 0.000 1.303 148 L HN 0.816 nan 8.230 nan 0.000 0.411 149 E N 3.265 123.483 120.200 0.030 0.000 2.079 149 E HA 0.235 4.585 4.350 0.000 0.000 0.252 149 E C -1.277 175.359 176.600 0.060 0.000 0.992 149 E CA -0.316 56.102 56.400 0.029 0.000 0.829 149 E CB 0.515 30.206 29.700 -0.015 0.000 1.158 149 E HN 0.404 nan 8.360 nan 0.000 0.435 150 Y N -0.810 119.469 120.300 -0.035 0.000 2.618 150 Y HA 0.721 5.271 4.550 0.000 0.000 0.326 150 Y C -0.486 175.421 175.900 0.011 0.000 1.168 150 Y CA -1.341 56.745 58.100 -0.023 0.000 1.269 150 Y CB 0.811 39.295 38.460 0.039 0.000 1.388 150 Y HN -0.083 nan 8.280 nan 0.000 0.528 151 V N 2.667 122.533 119.914 -0.081 0.000 2.540 151 V HA 0.494 4.614 4.120 0.000 0.000 0.302 151 V C -0.029 176.100 176.094 0.058 0.000 1.035 151 V CA -1.029 61.205 62.300 -0.111 0.000 0.873 151 V CB 1.330 33.157 31.823 0.006 0.000 0.992 151 V HN 0.872 nan 8.190 nan 0.000 0.428 152 R N 1.814 122.317 120.500 0.004 0.000 2.568 152 R HA 0.590 4.930 4.340 0.000 0.000 0.206 152 R C -0.394 175.956 176.300 0.084 0.000 1.178 152 R CA -0.659 55.523 56.100 0.136 0.000 1.040 152 R CB 0.472 30.811 30.300 0.064 0.000 1.562 152 R HN 0.634 nan 8.270 nan 0.000 0.512 153 E N 0.380 120.538 120.200 -0.070 0.000 2.415 153 E HA 0.064 4.414 4.350 0.000 0.000 0.302 153 E C -0.727 175.737 176.600 -0.227 0.000 0.907 153 E CA -0.039 56.119 56.400 -0.402 0.000 0.798 153 E CB 1.372 30.830 29.700 -0.403 0.000 1.315 153 E HN 0.451 nan 8.360 nan 0.000 0.396 154 E N 1.382 121.441 120.200 -0.234 0.000 2.081 154 E HA 0.134 4.484 4.350 0.000 0.000 0.213 154 E C 1.058 177.615 176.600 -0.071 0.000 0.921 154 E CA 0.827 57.166 56.400 -0.102 0.000 0.936 154 E CB -0.167 29.498 29.700 -0.058 0.000 0.981 154 E HN 0.460 nan 8.360 nan 0.000 0.502 155 V N -2.275 117.614 119.914 -0.041 0.000 3.204 155 V HA 0.699 4.819 4.120 0.000 0.000 0.316 155 V C -0.972 175.199 176.094 0.128 0.000 1.160 155 V CA -0.877 61.441 62.300 0.029 0.000 1.044 155 V CB 2.061 33.900 31.823 0.028 0.000 1.136 155 V HN 0.244 nan 8.190 nan 0.000 0.455 156 F N 0.252 120.177 119.950 -0.041 0.000 2.991 156 F HA 0.596 5.123 4.527 0.000 0.000 0.355 156 F C -0.454 175.342 175.800 -0.007 0.000 1.262 156 F CA -0.475 57.514 58.000 -0.019 0.000 1.127 156 F CB 1.255 40.244 39.000 -0.017 0.000 1.447 156 F HN 0.619 nan 8.300 nan 0.000 0.584 157 T N 5.251 119.630 114.554 -0.292 0.000 3.162 157 T HA 0.183 4.533 4.350 0.000 0.000 0.316 157 T C 0.165 174.487 174.700 -0.631 0.000 1.182 157 T CA -0.171 61.707 62.100 -0.371 0.000 1.015 157 T CB -0.355 68.423 68.868 -0.150 0.000 1.089 157 T HN 0.601 nan 8.240 nan 0.000 0.646 173 D N 1.348 121.859 120.400 0.185 0.000 2.319 173 D HA 0.462 5.102 4.640 0.000 0.000 0.237 173 D C -1.013 175.454 176.300 0.279 0.000 1.353 173 D CA -0.165 53.945 54.000 0.183 0.000 0.992 173 D CB 0.568 41.426 40.800 0.098 0.000 1.368 173 D HN 0.454 nan 8.370 nan 0.000 0.564 174 I N 0.905 121.669 120.570 0.324 0.000 2.577 174 I HA 0.434 4.604 4.170 0.000 0.000 0.300 174 I C 0.464 176.717 176.117 0.226 0.000 0.990 174 I CA -0.449 61.036 61.300 0.308 0.000 1.283 174 I CB 1.637 39.787 38.000 0.250 0.000 1.411 174 I HN 0.100 nan 8.210 nan 0.000 0.515 175 T N 4.346 118.938 114.554 0.063 0.000 2.829 175 T HA 0.658 5.008 4.350 0.000 0.000 0.280 175 T C -0.780 173.803 174.700 -0.196 0.000 0.999 175 T CA -0.372 61.751 62.100 0.037 0.000 0.983 175 T CB 1.056 69.928 68.868 0.006 0.000 0.968 175 T HN 0.182 nan 8.240 nan 0.000 0.446 176 F N 1.166 121.123 119.950 0.012 0.000 2.599 176 F HA 0.673 5.200 4.527 0.000 0.000 0.311 176 F C 0.112 175.899 175.800 -0.022 0.000 1.076 176 F CA -0.808 57.190 58.000 -0.004 0.000 0.937 176 F CB 2.352 41.343 39.000 -0.014 0.000 1.282 176 F HN 0.583 nan 8.300 nan 0.000 0.460 177 S N 0.790 116.567 115.700 0.128 0.000 2.572 177 S HA 0.406 4.876 4.470 0.000 0.000 0.274 177 S C -1.236 173.329 174.600 -0.059 0.000 1.150 177 S CA -1.117 57.096 58.200 0.022 0.000 0.944 177 S CB 1.753 64.942 63.200 -0.018 0.000 1.071 177 S HN 0.664 nan 8.310 nan 0.000 0.479 178 K N 2.670 123.022 120.400 -0.079 0.000 2.220 178 K HA 0.166 4.486 4.320 0.000 0.000 0.283 178 K C -0.213 176.253 176.600 -0.223 0.000 1.098 178 K CA -0.196 56.000 56.287 -0.151 0.000 0.928 178 K CB 0.205 32.650 32.500 -0.092 0.000 1.214 178 K HN 0.571 nan 8.250 nan 0.000 0.442 179 Q N 1.361 120.890 119.800 -0.451 0.000 2.169 179 Q HA 0.288 4.628 4.340 0.000 0.000 0.234 179 Q C -0.461 175.347 176.000 -0.320 0.000 0.980 179 Q CA -0.318 55.222 55.803 -0.438 0.000 0.941 179 Q CB 1.869 30.278 28.738 -0.549 0.000 1.199 179 Q HN 0.481 nan 8.270 nan 0.000 0.496 180 T N 0.811 115.338 114.554 -0.045 0.000 2.786 180 T HA 0.567 4.917 4.350 0.000 0.000 0.283 180 T C -0.778 174.070 174.700 0.247 0.000 0.992 180 T CA -0.561 61.602 62.100 0.105 0.000 0.954 180 T CB 1.111 70.003 68.868 0.039 0.000 0.934 180 T HN 0.534 nan 8.240 nan 0.000 0.440 181 A N 4.529 127.529 122.820 0.301 0.000 2.444 181 A HA 0.474 4.794 4.320 0.000 0.000 0.332 181 A C 0.359 177.996 177.584 0.088 0.000 1.430 181 A CA -0.826 51.329 52.037 0.196 0.000 0.975 181 A CB -0.068 18.991 19.000 0.098 0.000 1.147 181 A HN 0.740 nan 8.150 nan 0.000 0.524 182 N N 1.106 119.847 118.700 0.068 0.000 2.530 182 N HA 0.182 4.922 4.740 0.000 0.000 0.273 182 N C -0.321 175.213 175.510 0.040 0.000 1.173 182 N CA -0.035 53.041 53.050 0.043 0.000 0.967 182 N CB 1.652 40.160 38.487 0.035 0.000 1.109 182 N HN 0.284 nan 8.380 nan 0.000 0.453 183 V N 3.309 123.243 119.914 0.033 0.000 2.299 183 V HA 0.123 4.243 4.120 0.000 0.000 0.255 183 V C 0.650 176.764 176.094 0.033 0.000 1.100 183 V CA -0.293 62.029 62.300 0.037 0.000 0.938 183 V CB -0.594 31.250 31.823 0.035 0.000 1.139 183 V HN 0.406 nan 8.190 nan 0.000 0.490 184 K N 2.314 122.735 120.400 0.035 0.000 2.098 184 K HA 0.588 4.908 4.320 0.000 0.000 0.261 184 K C 0.146 176.765 176.600 0.031 0.000 0.987 184 K CA -0.541 55.765 56.287 0.031 0.000 0.916 184 K CB 1.406 33.923 32.500 0.030 0.000 1.039 184 K HN 0.484 nan 8.250 nan 0.000 0.455 185 T N 2.323 116.895 114.554 0.030 0.000 2.928 185 T HA 0.562 4.912 4.350 0.000 0.000 0.284 185 T C 0.134 174.856 174.700 0.037 0.000 1.008 185 T CA -0.741 61.378 62.100 0.032 0.000 1.057 185 T CB 0.421 69.307 68.868 0.030 0.000 1.018 185 T HN 0.556 nan 8.240 nan 0.000 0.493 186 I N -1.249 119.344 120.570 0.038 0.000 2.802 186 I HA 0.946 5.116 4.170 0.000 0.000 0.298 186 I C -0.827 175.323 176.117 0.055 0.000 1.176 186 I CA -1.318 60.009 61.300 0.046 0.000 1.025 186 I CB 1.977 39.994 38.000 0.028 0.000 1.243 186 I HN 0.861 nan 8.210 nan 0.000 0.424 187 A N 2.769 125.641 122.820 0.086 0.000 2.481 187 A HA 0.712 5.032 4.320 0.000 0.000 0.295 187 A C -2.150 175.544 177.584 0.184 0.000 0.986 187 A CA -0.521 51.578 52.037 0.103 0.000 0.617 187 A CB 1.103 20.156 19.000 0.088 0.000 1.364 187 A HN 0.972 nan 8.150 nan 0.000 0.452 188 H N 0.847 119.935 119.070 0.030 0.000 3.018 188 H HA 0.547 5.103 4.556 0.000 0.000 0.334 188 H C -0.615 174.685 175.328 -0.046 0.000 0.983 188 H CA -0.305 55.724 56.048 -0.032 0.000 1.363 188 H CB 0.724 30.394 29.762 -0.154 0.000 1.668 188 H HN 0.843 nan 8.280 nan 0.000 0.513 189 W N 4.565 125.714 121.300 -0.252 0.000 2.170 189 W HA 0.533 5.193 4.660 0.000 0.000 0.336 189 W C -1.518 174.955 176.519 -0.077 0.000 1.283 189 W CA -0.746 56.515 57.345 -0.141 0.000 1.224 189 W CB -0.256 29.108 29.460 -0.160 0.000 1.132 189 W HN 0.294 nan 8.180 nan 0.000 0.571 190 V N 3.767 123.734 119.914 0.089 0.000 2.610 190 V HA 0.179 4.299 4.120 0.000 0.000 0.298 190 V C -0.334 175.840 176.094 0.132 0.000 1.067 190 V CA -0.839 61.471 62.300 0.016 0.000 0.894 190 V CB 1.443 33.259 31.823 -0.012 0.000 1.015 190 V HN 0.578 nan 8.190 nan 0.000 0.432 191 Q N 4.345 124.246 119.800 0.168 0.000 2.333 191 Q HA 0.926 5.266 4.340 0.000 0.000 0.267 191 Q C -0.337 175.727 176.000 0.107 0.000 1.012 191 Q CA -0.560 55.337 55.803 0.156 0.000 0.824 191 Q CB 2.971 31.830 28.738 0.203 0.000 1.290 191 Q HN 0.691 nan 8.270 nan 0.000 0.449 192 A N 2.705 125.576 122.820 0.085 0.000 3.324 192 A HA 0.811 5.131 4.320 0.000 0.000 0.196 192 A C -0.366 177.253 177.584 0.058 0.000 1.506 192 A CA 0.192 52.269 52.037 0.066 0.000 1.687 192 A CB 0.437 19.473 19.000 0.060 0.000 1.570 192 A HN 0.960 nan 8.150 nan 0.000 0.533 193 S N -1.790 113.939 115.700 0.048 0.000 2.546 193 S HA 0.548 5.018 4.470 0.000 0.000 0.274 193 S C 0.020 174.642 174.600 0.037 0.000 1.121 193 S CA -0.447 57.776 58.200 0.039 0.000 0.887 193 S CB 1.858 65.075 63.200 0.028 0.000 1.094 193 S HN 0.621 nan 8.310 nan 0.000 0.474 194 R N 0.263 120.784 120.500 0.034 0.000 2.189 194 R HA -0.016 4.324 4.340 0.000 0.000 0.218 194 R C 1.508 177.822 176.300 0.024 0.000 1.074 194 R CA 1.154 57.274 56.100 0.033 0.000 0.991 194 R CB -0.223 30.099 30.300 0.036 0.000 0.883 194 R HN 0.777 nan 8.270 nan 0.000 0.457 195 Q N -0.878 118.933 119.800 0.017 0.000 2.224 195 Q HA -0.085 4.255 4.340 0.000 0.000 0.203 195 Q C 1.774 177.780 176.000 0.011 0.000 0.970 195 Q CA 1.214 57.023 55.803 0.010 0.000 0.865 195 Q CB 0.303 29.045 28.738 0.005 0.000 0.922 195 Q HN 0.147 nan 8.270 nan 0.000 0.445 196 V N -0.726 119.198 119.914 0.015 0.000 2.575 196 V HA -0.075 4.045 4.120 0.000 0.000 0.242 196 V C 1.872 177.978 176.094 0.019 0.000 1.045 196 V CA 0.838 63.146 62.300 0.013 0.000 1.065 196 V CB -0.238 31.594 31.823 0.015 0.000 0.717 196 V HN 0.374 nan 8.190 nan 0.000 0.467 197 M N 0.249 119.866 119.600 0.028 0.000 2.213 197 M HA -0.135 4.345 4.480 0.000 0.000 0.263 197 M C 1.598 177.915 176.300 0.029 0.000 1.062 197 M CA 1.586 56.907 55.300 0.034 0.000 1.105 197 M CB -1.037 31.588 32.600 0.043 0.000 1.385 197 M HN 0.343 nan 8.290 nan 0.000 0.417 198 D N 0.038 120.452 120.400 0.024 0.000 2.289 198 D HA -0.051 4.589 4.640 0.000 0.000 0.207 198 D C 0.757 177.066 176.300 0.014 0.000 0.966 198 D CA 0.732 54.745 54.000 0.020 0.000 0.868 198 D CB -0.054 40.758 40.800 0.020 0.000 0.943 198 D HN 0.251 nan 8.370 nan 0.000 0.514 199 D N -0.054 120.352 120.400 0.011 0.000 2.325 199 D HA 0.330 4.970 4.640 0.000 0.000 0.225 199 D C -0.195 176.106 176.300 0.002 0.000 1.096 199 D CA 0.122 54.125 54.000 0.005 0.000 0.844 199 D CB 0.454 41.254 40.800 0.001 0.000 0.925 199 D HN 0.025 nan 8.370 nan 0.000 0.513 200 A N 0.664 123.488 122.820 0.006 0.000 2.538 200 A HA 0.419 4.739 4.320 0.000 0.000 0.293 200 A C -2.334 175.259 177.584 0.015 0.000 1.065 200 A CA -0.837 51.202 52.037 0.003 0.000 0.936 200 A CB 1.164 20.158 19.000 -0.009 0.000 1.481 200 A HN -0.185 nan 8.150 nan 0.000 0.394 201 P HA -0.057 nan 4.420 nan 0.000 0.220 201 P C 1.714 179.033 177.300 0.031 0.000 1.152 201 P CA 0.824 63.938 63.100 0.023 0.000 0.812 201 P CB 0.113 31.824 31.700 0.018 0.000 0.792 202 M N -1.368 118.246 119.600 0.023 0.000 2.175 202 M HA -0.075 4.405 4.480 0.000 0.000 0.264 202 M C 2.073 178.410 176.300 0.061 0.000 1.063 202 M CA 1.456 56.775 55.300 0.032 0.000 1.119 202 M CB -0.831 31.774 32.600 0.008 0.000 1.377 202 M HN -0.015 nan 8.290 nan 0.000 0.415 203 L N 0.257 121.503 121.223 0.039 0.000 2.291 203 L HA -0.200 4.140 4.340 0.000 0.000 0.214 203 L C 2.432 179.393 176.870 0.152 0.000 1.120 203 L CA 1.147 56.029 54.840 0.070 0.000 0.799 203 L CB -0.216 41.841 42.059 -0.004 0.000 0.925 203 L HN 0.234 nan 8.230 nan 0.000 0.446 204 Q N -0.167 119.691 119.800 0.096 0.000 1.975 204 Q HA -0.263 4.077 4.340 0.000 0.000 0.205 204 Q C 2.413 178.468 176.000 0.091 0.000 0.990 204 Q CA 2.676 58.529 55.803 0.084 0.000 0.845 204 Q CB -0.727 28.044 28.738 0.055 0.000 0.913 204 Q HN 0.470 nan 8.270 nan 0.000 0.420 205 S N -1.154 114.596 115.700 0.083 0.000 2.419 205 S HA -0.178 4.292 4.470 0.000 0.000 0.233 205 S C 1.767 176.411 174.600 0.074 0.000 1.016 205 S CA 1.103 59.341 58.200 0.064 0.000 0.974 205 S CB -0.664 62.568 63.200 0.054 0.000 0.786 205 S HN 0.603 nan 8.310 nan 0.000 0.492 206 Y N 2.154 122.457 120.300 0.005 0.000 2.070 206 Y HA -0.166 4.384 4.550 0.000 0.000 0.280 206 Y C 1.809 177.713 175.900 0.007 0.000 1.148 206 Y CA 2.112 60.213 58.100 0.002 0.000 1.125 206 Y CB -0.562 37.897 38.460 -0.001 0.000 0.975 206 Y HN 0.300 nan 8.280 nan 0.000 0.492 207 I N 0.575 121.144 120.570 -0.003 0.000 2.264 207 I HA -0.357 3.813 4.170 0.000 0.000 0.248 207 I C 1.819 177.866 176.117 -0.117 0.000 1.111 207 I CA 1.691 62.936 61.300 -0.091 0.000 1.382 207 I CB -0.687 37.361 38.000 0.079 0.000 1.060 207 I HN 0.299 nan 8.210 nan 0.000 0.418 208 N N 1.233 119.901 118.700 -0.054 0.000 2.094 208 N HA -0.181 4.559 4.740 0.000 0.000 0.191 208 N C 1.551 177.019 175.510 -0.069 0.000 1.023 208 N CA 1.356 54.384 53.050 -0.038 0.000 0.857 208 N CB -0.374 38.107 38.487 -0.009 0.000 1.013 208 N HN 0.378 nan 8.380 nan 0.000 0.426 209 N N 0.053 118.680 118.700 -0.122 0.000 2.250 209 N HA -0.068 4.672 4.740 0.000 0.000 0.181 209 N C 1.658 177.076 175.510 -0.153 0.000 1.017 209 N CA 0.482 53.456 53.050 -0.125 0.000 0.866 209 N CB -0.119 38.285 38.487 -0.139 0.000 0.985 209 N HN 0.142 nan 8.380 nan 0.000 0.429 210 R N 1.431 121.759 120.500 -0.287 0.000 2.148 210 R HA 0.109 4.449 4.340 0.000 0.000 0.227 210 R C 1.926 178.186 176.300 -0.067 0.000 1.103 210 R CA 0.811 56.768 56.100 -0.238 0.000 0.983 210 R CB -0.414 29.641 30.300 -0.408 0.000 0.874 210 R HN 0.228 nan 8.270 nan 0.000 0.451 211 L N -0.926 120.259 121.223 -0.063 0.000 2.249 211 L HA 0.007 4.347 4.340 0.000 0.000 0.207 211 L C 2.027 178.893 176.870 -0.007 0.000 1.090 211 L CA 0.356 55.183 54.840 -0.023 0.000 0.802 211 L CB -0.391 41.659 42.059 -0.015 0.000 0.947 211 L HN 0.156 nan 8.230 nan 0.000 0.453 212 M N -0.658 118.941 119.600 -0.002 0.000 2.149 212 M HA -0.253 4.227 4.480 0.000 0.000 0.261 212 M C 2.355 178.671 176.300 0.027 0.000 1.064 212 M CA 1.919 57.224 55.300 0.008 0.000 1.102 212 M CB -1.001 31.604 32.600 0.008 0.000 1.369 212 M HN 0.218 nan 8.290 nan 0.000 0.408 213 Y N 0.717 120.971 120.300 -0.076 0.000 2.184 213 Y HA 0.013 4.563 4.550 0.000 0.000 0.290 213 Y C 2.331 178.186 175.900 -0.074 0.000 1.129 213 Y CA 1.712 59.766 58.100 -0.075 0.000 1.144 213 Y CB -0.816 37.594 38.460 -0.084 0.000 0.995 213 Y HN 0.226 nan 8.280 nan 0.000 0.513 214 G N 0.581 109.335 108.800 -0.076 0.000 2.462 214 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 214 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 214 G C 1.708 176.497 174.900 -0.184 0.000 1.121 214 G CA 1.047 46.051 45.100 -0.160 0.000 0.758 214 G HN 0.519 nan 8.290 nan 0.000 0.559 215 L N 0.352 121.501 121.223 -0.125 0.000 2.023 215 L HA 0.195 4.535 4.340 0.000 0.000 0.205 215 L C 3.163 179.951 176.870 -0.136 0.000 1.073 215 L CA 1.572 56.355 54.840 -0.094 0.000 0.745 215 L CB -0.344 41.689 42.059 -0.042 0.000 0.900 215 L HN 0.226 nan 8.230 nan 0.000 0.435 216 A N 0.225 122.943 122.820 -0.169 0.000 1.948 216 A HA -0.233 4.087 4.320 0.000 0.000 0.220 216 A C 2.190 179.635 177.584 -0.231 0.000 1.177 216 A CA 2.065 53.992 52.037 -0.183 0.000 0.636 216 A CB -1.016 17.876 19.000 -0.181 0.000 0.815 216 A HN 0.555 nan 8.150 nan 0.000 0.449 217 L N -1.158 119.864 121.223 -0.334 0.000 2.141 217 L HA -0.161 4.179 4.340 0.000 0.000 0.209 217 L C 2.391 179.140 176.870 -0.201 0.000 1.094 217 L CA 1.186 55.843 54.840 -0.306 0.000 0.763 217 L CB -0.382 41.446 42.059 -0.385 0.000 0.908 217 L HN 0.259 nan 8.230 nan 0.000 0.437 218 K N -0.109 120.185 120.400 -0.177 0.000 2.137 218 K HA -0.102 4.218 4.320 0.000 0.000 0.202 218 K C 1.841 178.386 176.600 -0.091 0.000 1.052 218 K CA 0.705 56.916 56.287 -0.128 0.000 0.961 218 K CB -0.117 32.313 32.500 -0.117 0.000 0.741 218 K HN 0.318 nan 8.250 nan 0.000 0.452 219 E N 1.611 121.756 120.200 -0.092 0.000 2.110 219 E HA -0.209 4.141 4.350 0.000 0.000 0.193 219 E C 1.678 178.231 176.600 -0.079 0.000 0.988 219 E CA 1.100 57.458 56.400 -0.070 0.000 0.804 219 E CB 0.137 29.794 29.700 -0.071 0.000 0.745 219 E HN 0.296 nan 8.360 nan 0.000 0.458 220 E N -0.782 119.354 120.200 -0.106 0.000 2.153 220 E HA -0.126 4.224 4.350 0.000 0.000 0.194 220 E C 1.849 178.395 176.600 -0.089 0.000 0.988 220 E CA 0.953 57.286 56.400 -0.111 0.000 0.811 220 E CB -0.152 29.467 29.700 -0.136 0.000 0.746 220 E HN 0.407 nan 8.360 nan 0.000 0.466 221 G N 0.049 108.800 108.800 -0.081 0.000 2.403 221 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 221 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 221 G C 1.463 176.341 174.900 -0.037 0.000 1.154 221 G CA 0.143 45.207 45.100 -0.061 0.000 0.784 221 G HN 0.123 nan 8.290 nan 0.000 0.538 222 Q N 0.003 119.784 119.800 -0.032 0.000 2.230 222 Q HA 0.121 4.461 4.340 0.000 0.000 0.202 222 Q C 2.670 178.670 176.000 0.001 0.000 0.963 222 Q CA 0.555 56.353 55.803 -0.010 0.000 0.866 222 Q CB -0.146 28.589 28.738 -0.004 0.000 0.931 222 Q HN 0.496 nan 8.270 nan 0.000 0.452 223 L N -0.466 120.746 121.223 -0.019 0.000 2.068 223 L HA -0.126 4.214 4.340 0.000 0.000 0.204 223 L C 2.152 179.017 176.870 -0.008 0.000 1.076 223 L CA 0.423 55.252 54.840 -0.017 0.000 0.753 223 L CB -0.479 41.541 42.059 -0.066 0.000 0.910 223 L HN 0.173 nan 8.230 nan 0.000 0.439 224 L N 0.049 121.252 121.223 -0.033 0.000 1.932 224 L HA -0.053 4.287 4.340 0.000 0.000 0.213 224 L C 1.665 178.539 176.870 0.007 0.000 1.108 224 L CA 1.733 56.560 54.840 -0.022 0.000 0.778 224 L CB -0.723 41.308 42.059 -0.047 0.000 0.891 224 L HN 0.159 nan 8.230 nan 0.000 0.436 225 N N 0.725 119.422 118.700 -0.005 0.000 2.471 225 N HA 0.034 4.774 4.740 0.000 0.000 0.205 225 N C 0.083 175.598 175.510 0.009 0.000 1.251 225 N CA 0.619 53.671 53.050 0.002 0.000 0.843 225 N CB -0.537 37.945 38.487 -0.009 0.000 1.044 225 N HN 0.503 nan 8.380 nan 0.000 0.461 226 G N 0.686 109.497 108.800 0.018 0.000 2.202 226 G HA2 -0.139 3.821 3.960 0.000 0.000 0.251 226 G HA3 -0.139 3.821 3.960 0.000 0.000 0.251 226 G C 0.916 175.830 174.900 0.022 0.000 1.219 226 G CA -0.262 44.851 45.100 0.022 0.000 0.943 226 G HN 0.151 nan 8.290 nan 0.000 0.465 227 D N 2.585 122.994 120.400 0.015 0.000 2.097 227 D HA -0.087 4.553 4.640 0.000 0.000 0.195 227 D C 2.211 178.518 176.300 0.011 0.000 0.989 227 D CA 1.861 55.869 54.000 0.013 0.000 0.827 227 D CB -0.247 40.560 40.800 0.011 0.000 0.966 227 D HN 0.886 nan 8.370 nan 0.000 0.456 228 G N 0.050 108.857 108.800 0.011 0.000 2.147 228 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 228 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 228 G C 0.744 175.647 174.900 0.005 0.000 1.005 228 G CA 1.384 46.487 45.100 0.005 0.000 0.713 228 G HN 0.555 nan 8.290 nan 0.000 0.515 229 T N -1.425 113.134 114.554 0.009 0.000 3.412 229 T HA 0.504 4.854 4.350 0.000 0.000 0.193 229 T C 2.378 177.085 174.700 0.010 0.000 0.810 229 T CA 1.833 63.938 62.100 0.008 0.000 1.910 229 T CB -0.473 68.401 68.868 0.009 0.000 1.974 229 T HN 0.900 nan 8.240 nan 0.000 0.443 230 G N 0.442 109.250 108.800 0.012 0.000 2.752 230 G HA2 -0.028 3.932 3.960 0.000 0.000 0.209 230 G HA3 -0.028 3.932 3.960 0.000 0.000 0.209 230 G C 0.753 175.662 174.900 0.016 0.000 1.392 230 G CA 0.769 45.877 45.100 0.013 0.000 0.873 230 G HN 0.635 nan 8.290 nan 0.000 0.586 231 D N 1.080 121.492 120.400 0.019 0.000 2.491 231 D HA 0.153 4.793 4.640 0.000 0.000 0.228 231 D C -0.185 176.130 176.300 0.024 0.000 1.183 231 D CA -0.109 53.905 54.000 0.023 0.000 0.827 231 D CB -0.003 40.812 40.800 0.026 0.000 0.989 231 D HN 0.096 nan 8.370 nan 0.000 0.494 232 N N 0.621 119.334 118.700 0.021 0.000 2.417 232 N HA 0.329 5.069 4.740 0.000 0.000 0.300 232 N C 0.202 175.725 175.510 0.022 0.000 1.102 232 N CA -0.438 52.625 53.050 0.021 0.000 0.886 232 N CB 2.317 40.814 38.487 0.018 0.000 1.203 232 N HN 0.012 nan 8.380 nan 0.000 0.496 233 L N 0.610 121.849 121.223 0.026 0.000 2.439 233 L HA 0.178 4.518 4.340 0.000 0.000 0.261 233 L C 0.964 177.852 176.870 0.030 0.000 1.153 233 L CA -0.574 54.287 54.840 0.034 0.000 0.808 233 L CB 0.378 42.465 42.059 0.046 0.000 1.126 233 L HN 0.458 nan 8.230 nan 0.000 0.460 234 E N 1.397 121.605 120.200 0.014 0.000 2.168 234 E HA 0.107 4.457 4.350 0.000 0.000 0.254 234 E C 0.240 176.864 176.600 0.040 0.000 1.228 234 E CA 0.018 56.383 56.400 -0.059 0.000 0.956 234 E CB 0.194 29.755 29.700 -0.231 0.000 1.031 234 E HN 0.569 nan 8.360 nan 0.000 0.441 235 G N 3.398 112.238 108.800 0.068 0.000 2.636 235 G HA2 0.074 4.034 3.960 0.000 0.000 0.246 235 G HA3 0.074 4.034 3.960 0.000 0.000 0.246 235 G C 0.777 175.819 174.900 0.238 0.000 1.216 235 G CA -0.498 44.679 45.100 0.129 0.000 0.854 235 G HN 0.619 nan 8.290 nan 0.000 0.572 236 L N 0.553 121.889 121.223 0.189 0.000 2.068 236 L HA -0.040 4.300 4.340 0.000 0.000 0.204 236 L C 2.568 179.514 176.870 0.127 0.000 1.076 236 L CA 0.552 55.497 54.840 0.176 0.000 0.753 236 L CB -0.349 41.772 42.059 0.104 0.000 0.910 236 L HN 0.450 nan 8.230 nan 0.000 0.439 237 N N 0.589 119.338 118.700 0.081 0.000 2.348 237 N HA -0.212 4.528 4.740 0.000 0.000 0.185 237 N C 1.752 177.292 175.510 0.050 0.000 1.019 237 N CA 1.160 54.241 53.050 0.051 0.000 0.880 237 N CB -0.102 38.400 38.487 0.023 0.000 0.965 237 N HN 0.222 nan 8.380 nan 0.000 0.437 238 K N 0.902 121.338 120.400 0.060 0.000 2.076 238 K HA 0.085 4.405 4.320 0.000 0.000 0.204 238 K C 1.644 178.277 176.600 0.055 0.000 1.051 238 K CA 0.705 57.019 56.287 0.046 0.000 0.949 238 K CB -0.080 32.441 32.500 0.034 0.000 0.726 238 K HN -0.107 nan 8.250 nan 0.000 0.443 239 V N 1.103 121.074 119.914 0.095 0.000 3.052 239 V HA 0.244 4.364 4.120 0.000 0.000 0.254 239 V C 0.928 177.088 176.094 0.109 0.000 1.100 239 V CA 0.480 62.849 62.300 0.115 0.000 1.112 239 V CB -0.534 31.426 31.823 0.227 0.000 0.738 239 V HN 0.374 nan 8.190 nan 0.000 0.469 240 A N 0.683 123.564 122.820 0.102 0.000 2.498 240 A HA 0.327 4.647 4.320 0.000 0.000 0.239 240 A C 0.654 178.274 177.584 0.061 0.000 1.068 240 A CA 0.317 52.401 52.037 0.078 0.000 0.766 240 A CB -0.195 18.853 19.000 0.081 0.000 1.003 240 A HN 0.360 nan 8.150 nan 0.000 0.497 241 T N 2.216 116.803 114.554 0.055 0.000 2.869 241 T HA 0.481 4.831 4.350 0.000 0.000 0.295 241 T C 0.831 175.573 174.700 0.070 0.000 0.987 241 T CA 0.392 62.522 62.100 0.050 0.000 1.109 241 T CB 0.982 69.874 68.868 0.039 0.000 0.932 241 T HN 1.086 nan 8.240 nan 0.000 0.518 242 A N 2.683 125.540 122.820 0.062 0.000 2.429 242 A HA 0.318 4.638 4.320 0.000 0.000 0.242 242 A C -0.155 177.513 177.584 0.141 0.000 1.088 242 A CA -0.329 51.759 52.037 0.086 0.000 0.784 242 A CB -0.172 18.863 19.000 0.059 0.000 1.038 242 A HN 0.808 nan 8.150 nan 0.000 0.501 243 Y N 0.193 120.531 120.300 0.064 0.000 2.336 243 Y HA 0.321 4.871 4.550 0.000 0.000 0.331 243 Y C 0.079 176.035 175.900 0.093 0.000 1.211 243 Y CA -0.330 57.844 58.100 0.124 0.000 1.346 243 Y CB 0.681 39.269 38.460 0.214 0.000 1.271 243 Y HN 0.685 nan 8.280 nan 0.000 0.538 244 D N 3.249 123.197 120.400 -0.754 0.000 2.441 244 D HA 0.164 4.804 4.640 0.000 0.000 0.221 244 D C 0.613 176.422 176.300 -0.818 0.000 1.156 244 D CA 0.138 53.787 54.000 -0.585 0.000 0.896 244 D CB 0.779 41.366 40.800 -0.354 0.000 1.028 244 D HN 0.728 nan 8.370 nan 0.000 0.509 245 T N 0.541 114.859 114.554 -0.393 0.000 2.897 245 T HA -0.173 4.177 4.350 0.000 0.000 0.271 245 T C 1.811 176.436 174.700 -0.125 0.000 1.084 245 T CA 1.328 63.343 62.100 -0.141 0.000 1.123 245 T CB -0.137 68.738 68.868 0.011 0.000 0.865 245 T HN 0.479 nan 8.240 nan 0.000 0.496 246 S N 0.981 116.587 115.700 -0.156 0.000 2.660 246 S HA 0.141 4.611 4.470 0.000 0.000 0.228 246 S C 1.406 175.921 174.600 -0.141 0.000 0.966 246 S CA 0.244 58.376 58.200 -0.114 0.000 0.940 246 S CB -0.667 62.479 63.200 -0.090 0.000 0.773 246 S HN 0.486 nan 8.310 nan 0.000 0.535 247 L N 0.537 121.635 121.223 -0.207 0.000 2.693 247 L HA 0.313 4.653 4.340 0.000 0.000 0.235 247 L C -0.009 176.603 176.870 -0.429 0.000 1.127 247 L CA -0.298 54.370 54.840 -0.288 0.000 0.914 247 L CB -0.220 41.678 42.059 -0.268 0.000 1.193 247 L HN 0.206 nan 8.230 nan 0.000 0.502 248 N N 1.796 120.390 118.700 -0.177 0.000 2.444 248 N HA 0.396 5.136 4.740 0.000 0.000 0.271 248 N C -0.201 175.281 175.510 -0.047 0.000 1.069 248 N CA 0.041 53.051 53.050 -0.066 0.000 0.965 248 N CB 2.059 40.592 38.487 0.076 0.000 1.092 248 N HN -0.004 nan 8.380 nan 0.000 0.476 249 A N 1.790 124.613 122.820 0.006 0.000 2.276 249 A HA 0.356 4.676 4.320 0.000 0.000 0.316 249 A C 0.224 177.829 177.584 0.036 0.000 1.229 249 A CA -0.627 51.421 52.037 0.018 0.000 0.851 249 A CB 0.223 19.247 19.000 0.040 0.000 1.165 249 A HN 0.512 nan 8.150 nan 0.000 0.513 250 T N 2.133 116.698 114.554 0.019 0.000 2.759 250 T HA 0.430 4.780 4.350 0.000 0.000 0.273 250 T C 1.266 175.978 174.700 0.021 0.000 0.938 250 T CA 1.371 63.482 62.100 0.018 0.000 1.197 250 T CB -0.036 68.838 68.868 0.009 0.000 0.887 250 T HN 1.780 nan 8.240 nan 0.000 0.540 251 G N 3.303 112.118 108.800 0.026 0.000 2.273 251 G HA2 -0.123 3.837 3.960 0.000 0.000 0.162 251 G HA3 -0.123 3.837 3.960 0.000 0.000 0.162 251 G C -0.167 174.753 174.900 0.034 0.000 1.006 251 G CA -0.222 44.893 45.100 0.025 0.000 0.704 251 G HN 0.757 nan 8.290 nan 0.000 0.487 252 D N 0.797 121.226 120.400 0.049 0.000 2.506 252 D HA 0.679 5.319 4.640 0.000 0.000 0.272 252 D C 1.032 177.360 176.300 0.046 0.000 1.214 252 D CA 0.307 54.343 54.000 0.060 0.000 1.067 252 D CB 0.212 41.074 40.800 0.104 0.000 1.117 252 D HN 0.418 nan 8.370 nan 0.000 0.578 253 T N -3.679 110.906 114.554 0.052 0.000 2.892 253 T HA 0.396 4.746 4.350 0.000 0.000 0.280 253 T C 1.060 175.784 174.700 0.040 0.000 1.004 253 T CA -0.784 61.343 62.100 0.045 0.000 0.950 253 T CB 0.985 69.889 68.868 0.060 0.000 1.309 253 T HN 0.337 nan 8.240 nan 0.000 0.592 254 R N -0.288 120.251 120.500 0.064 0.000 2.115 254 R HA 0.128 4.468 4.340 0.000 0.000 0.226 254 R C 2.656 179.063 176.300 0.178 0.000 1.100 254 R CA 1.122 57.289 56.100 0.111 0.000 0.980 254 R CB -0.703 29.806 30.300 0.348 0.000 0.875 254 R HN 0.750 nan 8.270 nan 0.000 0.445 255 A N 1.085 124.002 122.820 0.162 0.000 1.970 255 A HA -0.126 4.194 4.320 0.000 0.000 0.216 255 A C 1.312 179.013 177.584 0.195 0.000 1.170 255 A CA 1.429 53.588 52.037 0.203 0.000 0.645 255 A CB -0.215 18.919 19.000 0.224 0.000 0.816 255 A HN 0.140 nan 8.150 nan 0.000 0.447 256 D N 0.334 120.794 120.400 0.101 0.000 2.149 256 D HA -0.163 4.477 4.640 0.000 0.000 0.198 256 D C 1.677 177.790 176.300 -0.313 0.000 0.990 256 D CA 1.395 55.343 54.000 -0.087 0.000 0.839 256 D CB -0.303 40.472 40.800 -0.041 0.000 0.948 256 D HN 0.548 nan 8.370 nan 0.000 0.460 257 I N 0.403 120.929 120.570 -0.073 0.000 2.264 257 I HA -0.249 3.921 4.170 0.000 0.000 0.248 257 I C 2.139 178.150 176.117 -0.176 0.000 1.111 257 I CA 0.850 62.141 61.300 -0.015 0.000 1.382 257 I CB -0.335 37.578 38.000 -0.144 0.000 1.060 257 I HN 0.068 nan 8.210 nan 0.000 0.418 258 I N 0.985 121.448 120.570 -0.179 0.000 2.226 258 I HA -0.267 3.903 4.170 0.000 0.000 0.245 258 I C 2.863 178.959 176.117 -0.035 0.000 1.100 258 I CA 1.328 62.544 61.300 -0.139 0.000 1.374 258 I CB -0.576 37.462 38.000 0.063 0.000 1.057 258 I HN 0.181 nan 8.210 nan 0.000 0.413 259 A N 0.376 123.121 122.820 -0.124 0.000 1.933 259 A HA -0.231 4.089 4.320 0.000 0.000 0.218 259 A C 2.171 179.641 177.584 -0.190 0.000 1.175 259 A CA 1.551 53.342 52.037 -0.412 0.000 0.628 259 A CB -0.877 17.636 19.000 -0.813 0.000 0.814 259 A HN 0.416 nan 8.150 nan 0.000 0.444 260 H N -0.165 118.917 119.070 0.020 0.000 2.353 260 H HA -0.049 4.507 4.556 0.000 0.000 0.300 260 H C 2.519 178.017 175.328 0.283 0.000 1.090 260 H CA 1.374 57.520 56.048 0.164 0.000 1.327 260 H CB -0.733 29.193 29.762 0.274 0.000 1.383 260 H HN 0.525 nan 8.280 nan 0.000 0.508 261 A N 1.094 124.150 122.820 0.393 0.000 1.930 261 A HA -0.090 4.230 4.320 0.000 0.000 0.217 261 A C 2.633 180.351 177.584 0.223 0.000 1.175 261 A CA 1.103 53.361 52.037 0.369 0.000 0.627 261 A CB -0.781 18.387 19.000 0.280 0.000 0.815 261 A HN 0.322 nan 8.150 nan 0.000 0.443 262 I N -1.722 118.938 120.570 0.150 0.000 2.335 262 I HA -0.265 3.905 4.170 0.000 0.000 0.251 262 I C 2.431 178.625 176.117 0.129 0.000 1.129 262 I CA 1.570 62.933 61.300 0.104 0.000 1.402 262 I CB -0.410 37.612 38.000 0.038 0.000 1.069 262 I HN 0.543 nan 8.210 nan 0.000 0.424 263 Y N 1.940 122.263 120.300 0.038 0.000 2.220 263 Y HA -0.203 4.347 4.550 0.000 0.000 0.291 263 Y C 2.511 178.443 175.900 0.054 0.000 1.129 263 Y CA 1.390 59.511 58.100 0.035 0.000 1.161 263 Y CB -0.483 38.001 38.460 0.040 0.000 0.997 263 Y HN 0.155 nan 8.280 nan 0.000 0.522 264 Q N -0.566 119.181 119.800 -0.088 0.000 2.368 264 Q HA -0.149 4.191 4.340 0.000 0.000 0.210 264 Q C 2.176 178.103 176.000 -0.121 0.000 0.982 264 Q CA 1.461 57.164 55.803 -0.167 0.000 0.884 264 Q CB -0.135 28.613 28.738 0.016 0.000 0.933 264 Q HN 0.418 nan 8.270 nan 0.000 0.460 265 V N 0.079 119.960 119.914 -0.055 0.000 2.427 265 V HA -0.222 3.898 4.120 0.000 0.000 0.248 265 V C 2.061 178.146 176.094 -0.015 0.000 1.051 265 V CA 2.074 64.361 62.300 -0.022 0.000 1.048 265 V CB -0.743 31.079 31.823 -0.001 0.000 0.666 265 V HN 0.393 nan 8.190 nan 0.000 0.456 266 T N -0.239 114.272 114.554 -0.071 0.000 2.915 266 T HA -0.145 4.205 4.350 0.000 0.000 0.269 266 T C 1.283 175.930 174.700 -0.088 0.000 1.071 266 T CA 0.915 62.980 62.100 -0.057 0.000 1.132 266 T CB -0.290 68.547 68.868 -0.051 0.000 0.878 266 T HN 0.583 nan 8.240 nan 0.000 0.479 267 E N 1.692 121.783 120.200 -0.182 0.000 2.352 267 E HA 0.055 4.405 4.350 0.000 0.000 0.197 267 E C 1.005 177.597 176.600 -0.013 0.000 1.224 267 E CA 0.106 56.427 56.400 -0.131 0.000 1.118 267 E CB -0.185 29.386 29.700 -0.214 0.000 1.198 267 E HN 0.571 nan 8.360 nan 0.000 0.454 268 S N -1.292 114.434 115.700 0.044 0.000 2.904 268 S HA 0.071 4.541 4.470 0.000 0.000 0.260 268 S C 0.148 174.852 174.600 0.174 0.000 1.000 268 S CA -0.582 57.700 58.200 0.136 0.000 1.274 268 S CB 0.158 63.457 63.200 0.164 0.000 1.196 268 S HN 0.265 nan 8.310 nan 0.000 0.678 269 E N 0.111 120.340 120.200 0.048 0.000 2.416 269 E HA -0.165 4.185 4.350 0.000 0.000 0.249 269 E C -1.135 175.287 176.600 -0.297 0.000 1.124 269 E CA 0.645 56.984 56.400 -0.102 0.000 0.732 269 E CB -1.691 27.917 29.700 -0.154 0.000 1.286 269 E HN 0.690 nan 8.360 nan 0.000 0.394 270 F N -0.763 119.176 119.950 -0.018 0.000 2.626 270 F HA 0.395 4.922 4.527 0.000 0.000 0.311 270 F C 0.371 176.156 175.800 -0.025 0.000 1.088 270 F CA -0.760 57.228 58.000 -0.021 0.000 0.949 270 F CB 2.048 41.028 39.000 -0.034 0.000 1.322 270 F HN -0.121 nan 8.300 nan 0.000 0.461 271 S N 1.450 117.282 115.700 0.220 0.000 2.508 271 S HA 0.763 5.233 4.470 0.000 0.000 0.284 271 S C -0.247 174.403 174.600 0.083 0.000 1.192 271 S CA -0.555 57.715 58.200 0.116 0.000 1.070 271 S CB 0.794 64.049 63.200 0.091 0.000 1.004 271 S HN 0.803 nan 8.310 nan 0.000 0.493 272 A N 3.385 126.236 122.820 0.051 0.000 2.466 272 A HA 0.449 4.769 4.320 0.000 0.000 0.238 272 A C 1.136 178.739 177.584 0.032 0.000 1.074 272 A CA 0.188 52.234 52.037 0.014 0.000 0.774 272 A CB 0.256 19.284 19.000 0.046 0.000 1.015 272 A HN 0.927 nan 8.150 nan 0.000 0.498 273 S N 0.081 115.793 115.700 0.021 0.000 3.148 273 S HA 0.528 4.998 4.470 0.000 0.000 0.246 273 S C 0.712 175.438 174.600 0.210 0.000 1.041 273 S CA 0.908 59.181 58.200 0.122 0.000 0.813 273 S CB 0.035 63.337 63.200 0.170 0.000 0.813 273 S HN 1.706 nan 8.310 nan 0.000 0.546 274 G N 0.357 109.365 108.800 0.347 0.000 2.645 274 G HA2 0.630 4.590 3.960 0.000 0.000 0.292 274 G HA3 0.630 4.590 3.960 0.000 0.000 0.292 274 G C -1.933 173.174 174.900 0.346 0.000 1.415 274 G CA -0.713 44.566 45.100 0.300 0.000 0.785 274 G HN 0.345 nan 8.290 nan 0.000 0.483 275 I N 0.022 120.704 120.570 0.187 0.000 2.545 275 I HA 0.500 4.670 4.170 0.000 0.000 0.292 275 I C -0.701 175.447 176.117 0.051 0.000 1.040 275 I CA -1.143 60.257 61.300 0.167 0.000 1.068 275 I CB 2.403 40.497 38.000 0.157 0.000 1.251 275 I HN 0.129 nan 8.210 nan 0.000 0.424 276 V N 6.975 126.935 119.914 0.076 0.000 2.409 276 V HA 0.562 4.682 4.120 0.000 0.000 0.291 276 V C -0.106 176.016 176.094 0.047 0.000 1.020 276 V CA -0.363 61.932 62.300 -0.007 0.000 0.848 276 V CB 1.567 33.363 31.823 -0.044 0.000 0.990 276 V HN 0.503 nan 8.190 nan 0.000 0.430 277 L N 2.951 124.173 121.223 -0.003 0.000 2.322 277 L HA 0.627 4.967 4.340 0.000 0.000 0.252 277 L C -0.158 176.716 176.870 0.007 0.000 1.055 277 L CA -0.808 54.058 54.840 0.042 0.000 0.849 277 L CB 2.065 44.182 42.059 0.097 0.000 1.446 277 L HN 0.536 nan 8.230 nan 0.000 0.416 278 N N 0.782 119.495 118.700 0.023 0.000 2.472 278 N HA 0.189 4.929 4.740 0.000 0.000 0.277 278 N C -2.139 173.405 175.510 0.057 0.000 1.081 278 N CA -1.438 51.619 53.050 0.012 0.000 0.973 278 N CB 2.230 40.716 38.487 -0.002 0.000 1.105 278 N HN 0.247 nan 8.380 nan 0.000 0.470 279 P HA -0.185 nan 4.420 nan 0.000 0.215 279 P C 1.191 178.579 177.300 0.147 0.000 1.163 279 P CA 1.600 64.767 63.100 0.111 0.000 0.894 279 P CB 0.188 31.912 31.700 0.039 0.000 0.791 280 R N 0.145 120.681 120.500 0.059 0.000 2.091 280 R HA -0.146 4.194 4.340 0.000 0.000 0.238 280 R C 1.932 178.267 176.300 0.057 0.000 1.136 280 R CA 1.988 58.113 56.100 0.042 0.000 0.959 280 R CB -1.504 28.799 30.300 0.004 0.000 0.856 280 R HN 0.158 nan 8.270 nan 0.000 0.437 281 D N -0.565 119.842 120.400 0.013 0.000 2.078 281 D HA -0.229 4.411 4.640 0.000 0.000 0.193 281 D C 1.673 177.944 176.300 -0.048 0.000 0.990 281 D CA 1.458 55.403 54.000 -0.092 0.000 0.827 281 D CB -0.608 40.075 40.800 -0.195 0.000 0.975 281 D HN 0.431 nan 8.370 nan 0.000 0.451 282 W N 1.965 123.192 121.300 -0.121 0.000 2.331 282 W HA -0.266 4.394 4.660 0.000 0.000 0.291 282 W C 2.034 178.497 176.519 -0.093 0.000 1.214 282 W CA 1.476 58.755 57.345 -0.111 0.000 1.228 282 W CB -0.536 28.881 29.460 -0.072 0.000 1.135 282 W HN 0.149 nan 8.180 nan 0.000 0.537 283 H N 1.167 120.119 119.070 -0.197 0.000 2.293 283 H HA -0.159 4.397 4.556 0.000 0.000 0.300 283 H C 2.108 177.240 175.328 -0.326 0.000 1.082 283 H CA 2.744 58.620 56.048 -0.288 0.000 1.308 283 H CB -0.677 29.028 29.762 -0.094 0.000 1.375 283 H HN -0.002 nan 8.280 nan 0.000 0.495 284 N N 0.228 118.806 118.700 -0.203 0.000 2.205 284 N HA -0.130 4.610 4.740 0.000 0.000 0.186 284 N C 2.062 177.395 175.510 -0.295 0.000 1.015 284 N CA 1.446 54.363 53.050 -0.221 0.000 0.862 284 N CB -0.045 38.393 38.487 -0.082 0.000 0.986 284 N HN 0.479 nan 8.380 nan 0.000 0.429 285 I N 1.089 121.443 120.570 -0.361 0.000 2.202 285 I HA -0.169 4.001 4.170 0.000 0.000 0.242 285 I C 2.392 178.148 176.117 -0.603 0.000 1.091 285 I CA 0.812 61.880 61.300 -0.386 0.000 1.368 285 I CB -0.331 37.449 38.000 -0.367 0.000 1.058 285 I HN 0.027 nan 8.210 nan 0.000 0.410 286 A N 0.761 123.023 122.820 -0.930 0.000 1.972 286 A HA -0.048 4.272 4.320 0.000 0.000 0.219 286 A C 1.650 178.928 177.584 -0.509 0.000 1.169 286 A CA 1.014 52.461 52.037 -0.984 0.000 0.635 286 A CB -0.651 17.736 19.000 -1.022 0.000 0.810 286 A HN 0.389 nan 8.150 nan 0.000 0.446 287 L N 1.141 122.067 121.223 -0.494 0.000 2.598 287 L HA 0.347 4.687 4.340 0.000 0.000 0.241 287 L C -0.911 175.723 176.870 -0.395 0.000 1.244 287 L CA -0.199 54.394 54.840 -0.410 0.000 1.198 287 L CB -0.126 41.685 42.059 -0.413 0.000 1.448 287 L HN 0.253 nan 8.230 nan 0.000 0.406 288 L N 1.355 122.345 121.223 -0.388 0.000 2.342 288 L HA 0.594 4.934 4.340 0.000 0.000 0.271 288 L C -0.303 176.346 176.870 -0.368 0.000 1.008 288 L CA -0.682 53.984 54.840 -0.289 0.000 0.818 288 L CB 2.256 44.229 42.059 -0.142 0.000 1.296 288 L HN 0.333 nan 8.230 nan 0.000 0.427 289 K N 0.282 120.529 120.400 -0.255 0.000 2.466 289 K HA 0.459 4.779 4.320 0.000 0.000 0.260 289 K C -1.470 175.078 176.600 -0.086 0.000 1.011 289 K CA -0.972 55.197 56.287 -0.196 0.000 0.871 289 K CB 2.070 34.448 32.500 -0.204 0.000 1.404 289 K HN 0.606 nan 8.250 nan 0.000 0.450 290 D N -1.046 119.329 120.400 -0.042 0.000 2.539 290 D HA 0.142 4.782 4.640 0.000 0.000 0.276 290 D C 0.454 176.745 176.300 -0.014 0.000 1.206 290 D CA -0.616 53.373 54.000 -0.017 0.000 1.081 290 D CB 0.351 41.151 40.800 0.000 0.000 1.142 290 D HN 0.274 nan 8.370 nan 0.000 0.595 291 N N -0.428 118.269 118.700 -0.004 0.000 2.453 291 N HA -0.100 4.640 4.740 0.000 0.000 0.183 291 N C 0.864 176.374 175.510 0.001 0.000 1.041 291 N CA 0.703 53.752 53.050 -0.002 0.000 0.900 291 N CB 0.088 38.575 38.487 0.001 0.000 0.961 291 N HN 0.424 nan 8.380 nan 0.000 0.443 292 E N -0.836 119.367 120.200 0.005 0.000 2.162 292 E HA 0.127 4.477 4.350 0.000 0.000 0.193 292 E C 1.464 178.073 176.600 0.015 0.000 0.953 292 E CA 0.791 57.197 56.400 0.010 0.000 0.849 292 E CB 0.346 30.055 29.700 0.014 0.000 0.810 292 E HN 0.405 nan 8.360 nan 0.000 0.470 293 G N 0.220 109.031 108.800 0.017 0.000 3.302 293 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 293 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 293 G C 0.476 175.414 174.900 0.065 0.000 1.008 293 G CA -0.538 44.580 45.100 0.030 0.000 0.852 293 G HN -0.041 nan 8.290 nan 0.000 0.485 294 R N 0.334 120.876 120.500 0.070 0.000 2.698 294 R HA 0.211 4.551 4.340 0.000 0.000 0.266 294 R C -0.477 175.911 176.300 0.146 0.000 1.026 294 R CA -0.258 55.912 56.100 0.118 0.000 1.102 294 R CB -0.185 30.161 30.300 0.076 0.000 0.978 294 R HN 0.217 nan 8.270 nan 0.000 0.436 295 Y N 3.596 123.901 120.300 0.008 0.000 2.465 295 Y HA -0.078 4.472 4.550 0.000 0.000 0.331 295 Y C 1.740 177.651 175.900 0.019 0.000 1.102 295 Y CA 0.060 58.171 58.100 0.017 0.000 1.358 295 Y CB 0.422 38.902 38.460 0.033 0.000 1.213 295 Y HN 0.433 nan 8.280 nan 0.000 0.525 296 I N 2.750 123.340 120.570 0.033 0.000 2.133 296 I HA -0.312 3.858 4.170 0.000 0.000 0.238 296 I C 2.097 178.256 176.117 0.070 0.000 1.074 296 I CA 1.433 62.755 61.300 0.036 0.000 1.342 296 I CB -1.003 36.999 38.000 0.003 0.000 1.053 296 I HN 0.621 nan 8.210 nan 0.000 0.404 297 F N 0.850 120.769 119.950 -0.052 0.000 2.060 297 F HA 0.191 4.718 4.527 0.000 0.000 0.295 297 F C 1.286 177.067 175.800 -0.031 0.000 1.120 297 F CA 1.460 59.408 58.000 -0.086 0.000 1.205 297 F CB -0.202 38.742 39.000 -0.092 0.000 0.986 297 F HN 0.175 nan 8.300 nan 0.000 0.470 298 G N -1.508 107.475 108.800 0.306 0.000 2.368 298 G HA2 0.377 4.337 3.960 0.000 0.000 0.303 298 G HA3 0.377 4.337 3.960 0.000 0.000 0.303 298 G C -0.616 174.417 174.900 0.222 0.000 1.590 298 G CA -0.605 44.595 45.100 0.168 0.000 0.938 298 G HN 0.463 nan 8.290 nan 0.000 0.675 299 G N 0.178 108.997 108.800 0.032 0.000 2.614 299 G HA2 0.469 4.429 3.960 0.000 0.000 0.239 299 G HA3 0.469 4.429 3.960 0.000 0.000 0.239 299 G C -0.749 174.185 174.900 0.056 0.000 1.240 299 G CA -0.434 44.587 45.100 -0.132 0.000 0.842 299 G HN 0.460 nan 8.290 nan 0.000 0.584 300 P HA -0.095 nan 4.420 nan 0.000 0.222 300 P C 1.892 179.245 177.300 0.088 0.000 1.147 300 P CA 0.515 63.644 63.100 0.048 0.000 0.790 300 P CB 0.249 31.885 31.700 -0.106 0.000 0.780 301 Q N 0.176 119.991 119.800 0.025 0.000 1.935 301 Q HA -0.177 4.163 4.340 0.000 0.000 0.212 301 Q C 1.358 177.391 176.000 0.055 0.000 1.008 301 Q CA 2.097 57.911 55.803 0.020 0.000 0.868 301 Q CB -1.004 27.728 28.738 -0.009 0.000 0.946 301 Q HN 0.176 nan 8.270 nan 0.000 0.418 302 A N -0.174 122.677 122.820 0.053 0.000 3.163 302 A HA 0.271 4.591 4.320 0.000 0.000 0.283 302 A C -0.295 177.323 177.584 0.057 0.000 1.412 302 A CA -0.417 51.643 52.037 0.039 0.000 1.053 302 A CB -0.706 18.290 19.000 -0.006 0.000 1.082 302 A HN 0.233 nan 8.150 nan 0.000 0.639 303 F N 0.559 120.513 119.950 0.007 0.000 2.378 303 F HA 0.493 5.020 4.527 0.000 0.000 0.325 303 F C 1.296 177.121 175.800 0.041 0.000 1.097 303 F CA 0.986 59.008 58.000 0.036 0.000 1.079 303 F CB 1.500 40.521 39.000 0.035 0.000 1.240 303 F HN 0.386 nan 8.300 nan 0.000 0.519 304 T N -1.088 113.613 114.554 0.244 0.000 2.213 304 T HA 0.434 4.784 4.350 0.000 0.000 0.184 304 T C 0.088 175.005 174.700 0.362 0.000 0.716 304 T CA -0.312 61.925 62.100 0.228 0.000 1.296 304 T CB 0.397 69.298 68.868 0.055 0.000 2.422 304 T HN 0.444 nan 8.240 nan 0.000 0.446 305 S N 1.073 116.904 115.700 0.219 0.000 2.496 305 S HA 0.455 4.925 4.470 0.000 0.000 0.260 305 S C -0.178 174.590 174.600 0.281 0.000 1.122 305 S CA -0.774 57.564 58.200 0.229 0.000 1.019 305 S CB -0.212 63.059 63.200 0.117 0.000 1.226 305 S HN 0.592 nan 8.310 nan 0.000 0.502 306 N N 2.427 121.224 118.700 0.161 0.000 2.767 306 N HA 0.416 5.156 4.740 0.000 0.000 0.238 306 N C -0.835 174.702 175.510 0.045 0.000 1.083 306 N CA 0.069 53.173 53.050 0.090 0.000 0.964 306 N CB -0.329 38.066 38.487 -0.154 0.000 1.252 306 N HN 0.452 nan 8.380 nan 0.000 0.512 307 I N -1.913 118.764 120.570 0.179 0.000 2.994 307 I HA 0.631 4.801 4.170 0.000 0.000 0.306 307 I C -0.737 175.538 176.117 0.264 0.000 1.195 307 I CA -1.077 60.310 61.300 0.144 0.000 1.001 307 I CB 2.700 40.748 38.000 0.080 0.000 1.244 307 I HN 0.037 nan 8.210 nan 0.000 0.437 308 M N 4.774 124.485 119.600 0.186 0.000 2.265 308 M HA 0.274 4.754 4.480 0.000 0.000 0.262 308 M C -1.799 174.558 176.300 0.095 0.000 1.026 308 M CA 0.023 55.386 55.300 0.105 0.000 0.987 308 M CB 1.316 34.078 32.600 0.270 0.000 1.937 308 M HN 0.921 nan 8.290 nan 0.000 0.481 309 W N 3.018 124.346 121.300 0.048 0.000 4.141 309 W HA -0.202 4.458 4.660 0.000 0.000 0.336 309 W C 1.045 177.578 176.519 0.023 0.000 1.258 309 W CA 0.905 58.257 57.345 0.012 0.000 0.747 309 W CB -2.076 27.402 29.460 0.030 0.000 2.338 309 W HN 1.226 nan 8.180 nan 0.000 1.410 310 G N -0.251 108.650 108.800 0.168 0.000 2.160 310 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 310 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 310 G C -0.317 174.658 174.900 0.125 0.000 1.022 310 G CA -0.008 45.163 45.100 0.119 0.000 0.741 310 G HN 0.409 nan 8.290 nan 0.000 0.508 311 L N -0.513 120.798 121.223 0.146 0.000 2.381 311 L HA 0.477 4.817 4.340 0.000 0.000 0.268 311 L C -2.350 174.576 176.870 0.093 0.000 0.997 311 L CA -2.526 52.393 54.840 0.132 0.000 0.818 311 L CB 2.527 44.691 42.059 0.175 0.000 1.310 311 L HN -0.172 nan 8.230 nan 0.000 0.416 312 P HA 0.064 nan 4.420 nan 0.000 0.268 312 P C -1.003 176.269 177.300 -0.046 0.000 1.204 312 P CA -0.056 63.045 63.100 0.001 0.000 0.768 312 P CB 0.755 32.455 31.700 0.000 0.000 0.842 313 V N 4.918 124.736 119.914 -0.160 0.000 2.448 313 V HA 0.250 4.370 4.120 0.000 0.000 0.295 313 V C 0.045 175.918 176.094 -0.368 0.000 1.025 313 V CA -0.577 61.534 62.300 -0.316 0.000 0.859 313 V CB 2.124 33.539 31.823 -0.679 0.000 0.988 313 V HN 0.181 nan 8.190 nan 0.000 0.431 314 V N 7.008 126.747 119.914 -0.292 0.000 2.275 314 V HA 0.315 4.435 4.120 0.000 0.000 0.272 314 V C -2.487 173.454 176.094 -0.255 0.000 1.028 314 V CA -1.793 60.354 62.300 -0.255 0.000 0.810 314 V CB 1.348 33.051 31.823 -0.200 0.000 1.043 314 V HN 0.744 nan 8.190 nan 0.000 0.453 315 P HA 0.258 nan 4.420 nan 0.000 0.268 315 P C -0.124 177.103 177.300 -0.123 0.000 1.541 315 P CA 0.295 63.258 63.100 -0.227 0.000 1.093 315 P CB 0.181 31.708 31.700 -0.288 0.000 1.551 316 T N 2.465 116.960 114.554 -0.099 0.000 2.859 316 T HA 0.246 4.596 4.350 0.000 0.000 0.281 316 T C 1.192 175.856 174.700 -0.061 0.000 1.005 316 T CA -0.646 61.403 62.100 -0.085 0.000 1.025 316 T CB 1.927 70.735 68.868 -0.101 0.000 0.977 316 T HN 0.178 nan 8.240 nan 0.000 0.458 317 K N 1.245 121.609 120.400 -0.061 0.000 2.439 317 K HA 0.070 4.390 4.320 0.000 0.000 0.197 317 K C 2.131 178.699 176.600 -0.053 0.000 1.041 317 K CA 0.338 56.595 56.287 -0.050 0.000 0.970 317 K CB -0.067 32.402 32.500 -0.052 0.000 0.773 317 K HN 0.662 nan 8.250 nan 0.000 0.479 318 A N 0.727 123.507 122.820 -0.066 0.000 2.067 318 A HA -0.109 4.211 4.320 0.000 0.000 0.219 318 A C 1.114 178.671 177.584 -0.044 0.000 1.158 318 A CA 0.638 52.638 52.037 -0.061 0.000 0.661 318 A CB -0.090 18.865 19.000 -0.075 0.000 0.801 318 A HN 0.203 nan 8.150 nan 0.000 0.452 319 Q N 0.485 120.262 119.800 -0.039 0.000 2.288 319 Q HA 0.553 4.893 4.340 0.000 0.000 0.258 319 Q C 0.019 176.009 176.000 -0.015 0.000 0.957 319 Q CA 0.292 56.081 55.803 -0.023 0.000 0.919 319 Q CB 0.734 29.464 28.738 -0.014 0.000 1.185 319 Q HN 0.457 nan 8.270 nan 0.000 0.408 320 A N 3.587 126.400 122.820 -0.011 0.000 2.507 320 A HA 0.423 4.743 4.320 0.000 0.000 0.235 320 A C -0.017 177.569 177.584 0.003 0.000 1.070 320 A CA 0.299 52.333 52.037 -0.005 0.000 0.768 320 A CB -0.104 18.894 19.000 -0.004 0.000 1.011 320 A HN 0.958 nan 8.150 nan 0.000 0.502 321 A N 1.378 124.203 122.820 0.007 0.000 2.541 321 A HA 0.500 4.820 4.320 0.000 0.000 0.293 321 A C 1.305 178.912 177.584 0.038 0.000 1.307 321 A CA 0.606 52.651 52.037 0.013 0.000 0.978 321 A CB -1.434 17.575 19.000 0.015 0.000 1.111 321 A HN 2.716 nan 8.150 nan 0.000 0.535 322 G N 2.212 111.035 108.800 0.038 0.000 2.237 322 G HA2 -0.014 3.946 3.960 0.000 0.000 0.153 322 G HA3 -0.014 3.946 3.960 0.000 0.000 0.153 322 G C -0.078 174.914 174.900 0.153 0.000 1.039 322 G CA -0.048 45.130 45.100 0.130 0.000 0.719 322 G HN 1.178 nan 8.290 nan 0.000 0.491 323 T N -0.219 114.384 114.554 0.082 0.000 2.900 323 T HA 0.788 5.138 4.350 0.000 0.000 0.303 323 T C -0.664 174.082 174.700 0.076 0.000 1.142 323 T CA -0.196 61.898 62.100 -0.010 0.000 1.007 323 T CB 2.240 71.078 68.868 -0.051 0.000 1.156 323 T HN 1.229 nan 8.240 nan 0.000 0.490 324 F N -1.276 118.716 119.950 0.070 0.000 2.643 324 F HA 0.910 5.437 4.527 0.000 0.000 0.314 324 F C -0.869 174.981 175.800 0.083 0.000 1.096 324 F CA -1.012 57.028 58.000 0.067 0.000 0.953 324 F CB 1.409 40.461 39.000 0.088 0.000 1.345 324 F HN 0.474 nan 8.300 nan 0.000 0.468 325 T N 1.451 116.228 114.554 0.371 0.000 2.993 325 T HA 0.667 5.017 4.350 0.000 0.000 0.312 325 T C -1.577 173.338 174.700 0.359 0.000 1.115 325 T CA -0.667 61.615 62.100 0.303 0.000 1.027 325 T CB 1.908 70.898 68.868 0.202 0.000 1.116 325 T HN 0.673 nan 8.240 nan 0.000 0.464 326 V N 1.323 121.434 119.914 0.328 0.000 2.841 326 V HA 1.010 5.130 4.120 0.000 0.000 0.310 326 V C 0.226 176.323 176.094 0.004 0.000 1.090 326 V CA -0.490 61.962 62.300 0.252 0.000 0.930 326 V CB 2.059 34.006 31.823 0.206 0.000 1.014 326 V HN 1.246 nan 8.190 nan 0.000 0.425 327 G N 1.481 110.057 108.800 -0.374 0.000 2.506 327 G HA2 0.536 4.496 3.960 0.000 0.000 0.292 327 G HA3 0.536 4.496 3.960 0.000 0.000 0.292 327 G C -0.265 174.028 174.900 -1.011 0.000 1.425 327 G CA 0.013 44.592 45.100 -0.868 0.000 0.788 327 G HN 1.069 nan 8.290 nan 0.000 0.490 328 G N -0.251 108.121 108.800 -0.713 0.000 3.943 328 G HA2 0.434 4.394 3.960 0.000 0.000 0.275 328 G HA3 0.434 4.394 3.960 0.000 0.000 0.275 328 G C 0.838 175.511 174.900 -0.377 0.000 1.234 328 G CA -0.344 44.518 45.100 -0.397 0.000 1.522 328 G HN 0.419 nan 8.290 nan 0.000 0.636 329 F N 1.252 121.143 119.950 -0.098 0.000 2.147 329 F HA -0.271 4.256 4.527 0.000 0.000 0.301 329 F C 2.670 178.399 175.800 -0.118 0.000 1.084 329 F CA 1.374 59.295 58.000 -0.132 0.000 1.268 329 F CB -0.059 38.874 39.000 -0.113 0.000 1.009 329 F HN 0.422 nan 8.300 nan 0.000 0.486 330 D N 0.481 120.938 120.400 0.095 0.000 2.158 330 D HA -0.246 4.394 4.640 0.000 0.000 0.197 330 D C 1.688 178.003 176.300 0.025 0.000 0.995 330 D CA 1.887 55.917 54.000 0.051 0.000 0.846 330 D CB -0.453 40.383 40.800 0.061 0.000 0.941 330 D HN 0.409 nan 8.370 nan 0.000 0.456 331 M N -0.985 118.629 119.600 0.024 0.000 2.268 331 M HA 0.366 4.846 4.480 0.000 0.000 0.355 331 M C 1.515 177.819 176.300 0.006 0.000 0.938 331 M CA -0.156 55.190 55.300 0.077 0.000 1.025 331 M CB 1.502 34.224 32.600 0.203 0.000 1.773 331 M HN 0.057 nan 8.290 nan 0.000 0.613 332 A N 0.689 123.391 122.820 -0.196 0.000 2.172 332 A HA 0.282 4.602 4.320 0.000 0.000 0.215 332 A C 0.849 178.239 177.584 -0.323 0.000 1.610 332 A CA 0.484 52.294 52.037 -0.378 0.000 0.606 332 A CB -0.413 18.270 19.000 -0.529 0.000 1.182 332 A HN 0.268 nan 8.150 nan 0.000 0.499 333 S N 0.495 115.981 115.700 -0.356 0.000 2.480 333 S HA 0.506 4.976 4.470 0.000 0.000 0.286 333 S C -0.310 174.043 174.600 -0.412 0.000 1.180 333 S CA -0.518 57.387 58.200 -0.491 0.000 1.075 333 S CB 1.066 63.991 63.200 -0.458 0.000 0.996 333 S HN 0.611 nan 8.310 nan 0.000 0.487 334 Q N 0.908 120.395 119.800 -0.523 0.000 2.458 334 Q HA 0.815 5.155 4.340 0.000 0.000 0.282 334 Q C -1.551 174.306 176.000 -0.239 0.000 1.106 334 Q CA -1.022 54.570 55.803 -0.352 0.000 0.814 334 Q CB 1.191 29.693 28.738 -0.393 0.000 1.425 334 Q HN 0.370 nan 8.270 nan 0.000 0.437 335 V N 1.086 120.856 119.914 -0.240 0.000 2.513 335 V HA 0.449 4.569 4.120 0.000 0.000 0.299 335 V C -1.300 174.676 176.094 -0.196 0.000 1.035 335 V CA -0.586 61.654 62.300 -0.100 0.000 0.889 335 V CB 1.096 32.873 31.823 -0.077 0.000 0.988 335 V HN 0.729 nan 8.190 nan 0.000 0.440 336 W N 2.078 123.351 121.300 -0.045 0.000 2.417 336 W HA 0.497 5.157 4.660 0.000 0.000 0.315 336 W C -0.237 176.274 176.519 -0.013 0.000 1.045 336 W CA -0.735 56.599 57.345 -0.019 0.000 1.221 336 W CB 0.874 30.331 29.460 -0.005 0.000 1.309 336 W HN 0.440 nan 8.180 nan 0.000 0.453 337 D N 3.008 123.499 120.400 0.150 0.000 2.316 337 D HA 0.084 4.724 4.640 0.000 0.000 0.245 337 D C 1.264 177.630 176.300 0.109 0.000 1.171 337 D CA -0.188 53.869 54.000 0.095 0.000 0.856 337 D CB 1.668 42.490 40.800 0.037 0.000 1.090 337 D HN 0.303 nan 8.370 nan 0.000 0.476 338 R N 3.054 123.610 120.500 0.092 0.000 2.057 338 R HA 0.129 4.469 4.340 0.000 0.000 0.224 338 R C 0.397 176.728 176.300 0.053 0.000 1.136 338 R CA 0.987 57.132 56.100 0.075 0.000 0.968 338 R CB 0.244 30.580 30.300 0.060 0.000 0.863 338 R HN 0.467 nan 8.270 nan 0.000 0.433 339 M N 1.134 120.759 119.600 0.043 0.000 2.263 339 M HA 0.283 4.763 4.480 0.000 0.000 0.295 339 M C -1.444 174.871 176.300 0.026 0.000 1.028 339 M CA -0.814 54.505 55.300 0.032 0.000 0.921 339 M CB 1.812 34.428 32.600 0.027 0.000 1.601 339 M HN 0.080 nan 8.290 nan 0.000 0.440 340 D N 2.426 122.838 120.400 0.021 0.000 2.363 340 D HA 0.228 4.868 4.640 0.000 0.000 0.240 340 D C -0.145 176.163 176.300 0.012 0.000 1.236 340 D CA 0.212 54.220 54.000 0.013 0.000 0.927 340 D CB 0.949 41.755 40.800 0.010 0.000 1.150 340 D HN 0.741 nan 8.370 nan 0.000 0.458 341 A N 1.088 123.912 122.820 0.008 0.000 2.444 341 A HA 0.355 4.675 4.320 0.000 0.000 0.287 341 A C 0.180 177.771 177.584 0.010 0.000 1.195 341 A CA 0.075 52.117 52.037 0.008 0.000 0.858 341 A CB -0.203 18.799 19.000 0.003 0.000 1.117 341 A HN 0.356 nan 8.150 nan 0.000 0.521 342 T N 1.377 115.939 114.554 0.014 0.000 2.942 342 T HA 0.622 4.972 4.350 0.000 0.000 0.289 342 T C -0.415 174.296 174.700 0.018 0.000 1.044 342 T CA -0.465 61.644 62.100 0.015 0.000 1.023 342 T CB 1.686 70.563 68.868 0.015 0.000 1.123 342 T HN 0.408 nan 8.240 nan 0.000 0.512 343 V N 1.872 121.797 119.914 0.018 0.000 2.638 343 V HA 0.565 4.685 4.120 0.000 0.000 0.306 343 V C -0.605 175.503 176.094 0.022 0.000 1.052 343 V CA -0.855 61.458 62.300 0.022 0.000 0.885 343 V CB 1.859 33.695 31.823 0.021 0.000 0.999 343 V HN 0.911 nan 8.190 nan 0.000 0.424 344 E N 2.266 122.482 120.200 0.026 0.000 2.392 344 E HA 0.832 5.182 4.350 0.000 0.000 0.269 344 E C -1.301 175.317 176.600 0.029 0.000 0.924 344 E CA -0.894 55.520 56.400 0.023 0.000 0.784 344 E CB 2.943 32.654 29.700 0.018 0.000 1.292 344 E HN 0.601 nan 8.360 nan 0.000 0.447 345 V N -2.109 117.821 119.914 0.027 0.000 3.102 345 V HA 0.909 5.029 4.120 0.000 0.000 0.312 345 V C -0.768 175.340 176.094 0.024 0.000 1.135 345 V CA -0.668 61.652 62.300 0.032 0.000 1.022 345 V CB 1.961 33.807 31.823 0.038 0.000 1.056 345 V HN 0.571 nan 8.190 nan 0.000 0.436 346 S N 0.628 116.345 115.700 0.028 0.000 2.649 346 S HA 0.495 4.965 4.470 0.000 0.000 0.274 346 S C 0.436 175.057 174.600 0.034 0.000 1.176 346 S CA -0.684 57.526 58.200 0.016 0.000 0.988 346 S CB 1.870 65.069 63.200 -0.002 0.000 1.071 346 S HN 0.856 nan 8.310 nan 0.000 0.478 347 R N 1.849 122.375 120.500 0.043 0.000 2.090 347 R HA 0.019 4.359 4.340 0.000 0.000 0.228 347 R C 0.332 176.703 176.300 0.118 0.000 1.110 347 R CA 0.899 57.060 56.100 0.102 0.000 0.973 347 R CB -0.022 30.367 30.300 0.148 0.000 0.869 347 R HN 0.737 nan 8.270 nan 0.000 0.440 348 E N 1.311 121.514 120.200 0.005 0.000 2.167 348 E HA 0.171 4.521 4.350 0.000 0.000 0.284 348 E C -0.695 175.892 176.600 -0.023 0.000 1.016 348 E CA -0.272 56.099 56.400 -0.049 0.000 0.817 348 E CB 1.663 31.215 29.700 -0.247 0.000 1.080 348 E HN 0.014 nan 8.360 nan 0.000 0.397 349 D N 2.046 122.451 120.400 0.009 0.000 4.449 349 D HA 0.077 4.717 4.640 0.000 0.000 0.298 349 D C 1.148 177.434 176.300 -0.023 0.000 1.684 349 D CA -0.408 53.581 54.000 -0.019 0.000 0.981 349 D CB 0.600 41.388 40.800 -0.019 0.000 1.459 349 D HN 0.423 nan 8.370 nan 0.000 0.673 350 R N 0.663 121.135 120.500 -0.046 0.000 2.075 350 R HA -0.010 4.330 4.340 0.000 0.000 0.232 350 R C 0.596 176.888 176.300 -0.014 0.000 1.126 350 R CA 1.375 57.443 56.100 -0.054 0.000 0.963 350 R CB 0.050 30.288 30.300 -0.102 0.000 0.858 350 R HN 0.312 nan 8.270 nan 0.000 0.435 351 D N -1.311 119.094 120.400 0.008 0.000 2.957 351 D HA 0.096 4.736 4.640 0.000 0.000 0.175 351 D C 0.612 176.956 176.300 0.073 0.000 1.502 351 D CA 0.044 54.065 54.000 0.034 0.000 1.524 351 D CB -0.430 40.383 40.800 0.022 0.000 1.300 351 D HN -0.097 nan 8.370 nan 0.000 0.241 352 N N 0.821 119.559 118.700 0.064 0.000 2.411 352 N HA -0.332 4.408 4.740 0.000 0.000 0.149 352 N C 1.230 176.819 175.510 0.131 0.000 0.205 352 N CA 2.189 55.293 53.050 0.090 0.000 1.692 352 N CB -1.360 37.182 38.487 0.091 0.000 1.169 352 N HN 0.174 nan 8.380 nan 0.000 0.436 353 F N 1.103 121.052 119.950 -0.001 0.000 2.147 353 F HA -0.165 4.362 4.527 0.000 0.000 0.301 353 F C 2.046 177.846 175.800 0.001 0.000 1.084 353 F CA 1.624 59.624 58.000 -0.000 0.000 1.268 353 F CB -0.332 38.666 39.000 -0.004 0.000 1.009 353 F HN 0.096 nan 8.300 nan 0.000 0.486 354 V N -0.502 119.402 119.914 -0.017 0.000 3.052 354 V HA -0.103 4.017 4.120 0.000 0.000 0.254 354 V C 1.964 178.009 176.094 -0.081 0.000 1.100 354 V CA 1.250 63.484 62.300 -0.110 0.000 1.112 354 V CB -0.398 31.411 31.823 -0.023 0.000 0.738 354 V HN 0.163 nan 8.190 nan 0.000 0.469 355 K N -0.199 120.183 120.400 -0.030 0.000 2.367 355 K HA 0.187 4.507 4.320 0.000 0.000 0.194 355 K C 0.419 177.008 176.600 -0.018 0.000 1.027 355 K CA -0.086 56.191 56.287 -0.016 0.000 1.075 355 K CB 0.092 32.599 32.500 0.012 0.000 0.845 355 K HN 0.412 nan 8.250 nan 0.000 0.529 356 N N 0.745 119.426 118.700 -0.032 0.000 2.800 356 N HA -0.172 4.568 4.740 0.000 0.000 0.250 356 N C -0.310 175.212 175.510 0.022 0.000 1.078 356 N CA 0.923 53.961 53.050 -0.019 0.000 0.804 356 N CB -0.994 37.472 38.487 -0.035 0.000 1.135 356 N HN 0.281 nan 8.380 nan 0.000 0.565 357 M N 0.727 120.350 119.600 0.039 0.000 2.359 357 M HA 0.438 4.918 4.480 0.000 0.000 0.322 357 M C 0.351 176.693 176.300 0.069 0.000 1.166 357 M CA -0.127 55.205 55.300 0.053 0.000 1.067 357 M CB 1.675 34.309 32.600 0.057 0.000 1.523 357 M HN 0.073 nan 8.290 nan 0.000 0.467 358 L N 0.359 121.625 121.223 0.070 0.000 2.386 358 L HA 0.495 4.835 4.340 0.000 0.000 0.271 358 L C -0.583 176.335 176.870 0.081 0.000 0.993 358 L CA -0.281 54.603 54.840 0.073 0.000 0.819 358 L CB 2.284 44.382 42.059 0.065 0.000 1.294 358 L HN 0.636 nan 8.230 nan 0.000 0.414 359 T N 5.116 119.718 114.554 0.079 0.000 2.795 359 T HA 0.614 4.964 4.350 0.000 0.000 0.282 359 T C -0.467 174.286 174.700 0.089 0.000 0.980 359 T CA -0.346 61.813 62.100 0.099 0.000 1.012 359 T CB 0.361 69.281 68.868 0.087 0.000 0.936 359 T HN 0.384 nan 8.240 nan 0.000 0.457 360 I N 4.948 125.581 120.570 0.105 0.000 2.441 360 I HA 0.611 4.781 4.170 0.000 0.000 0.295 360 I C -0.942 175.234 176.117 0.098 0.000 0.994 360 I CA -1.095 60.255 61.300 0.083 0.000 1.144 360 I CB 1.914 39.955 38.000 0.068 0.000 1.314 360 I HN 0.404 nan 8.210 nan 0.000 0.445 361 L N 6.237 127.506 121.223 0.077 0.000 2.455 361 L HA 0.506 4.846 4.340 0.000 0.000 0.264 361 L C -1.352 175.551 176.870 0.056 0.000 0.968 361 L CA -0.071 54.819 54.840 0.083 0.000 0.827 361 L CB 1.860 43.972 42.059 0.089 0.000 1.317 361 L HN 0.660 nan 8.230 nan 0.000 0.407 362 C N 3.876 123.209 119.300 0.055 0.000 2.248 362 C HA 0.487 4.947 4.460 0.000 0.000 0.320 362 C C -0.099 174.915 174.990 0.040 0.000 1.065 362 C CA -0.776 58.264 59.018 0.038 0.000 1.558 362 C CB -0.684 27.072 27.740 0.026 0.000 1.787 362 C HN 0.782 nan 8.230 nan 0.000 0.426 363 E N 1.693 121.915 120.200 0.037 0.000 2.283 363 E HA 0.527 4.877 4.350 0.000 0.000 0.278 363 E C -0.565 176.051 176.600 0.027 0.000 1.027 363 E CA -0.211 56.211 56.400 0.036 0.000 0.843 363 E CB 1.526 31.246 29.700 0.033 0.000 1.062 363 E HN 0.714 nan 8.360 nan 0.000 0.401 364 E N 3.415 123.631 120.200 0.026 0.000 2.287 364 E HA 0.178 4.528 4.350 0.000 0.000 0.274 364 E C -1.355 175.259 176.600 0.024 0.000 0.896 364 E CA -0.913 55.500 56.400 0.021 0.000 0.788 364 E CB 1.246 30.954 29.700 0.013 0.000 1.244 364 E HN 0.706 nan 8.360 nan 0.000 0.408 365 R N 3.886 124.402 120.500 0.027 0.000 2.480 365 R HA 0.651 4.991 4.340 0.000 0.000 0.306 365 R C -0.743 175.581 176.300 0.039 0.000 0.958 365 R CA -0.776 55.343 56.100 0.031 0.000 0.861 365 R CB 0.895 31.213 30.300 0.031 0.000 1.171 365 R HN 0.290 nan 8.270 nan 0.000 0.445 366 L N -0.900 120.349 121.223 0.043 0.000 2.389 366 L HA 0.984 5.324 4.340 0.000 0.000 0.249 366 L C -1.109 175.804 176.870 0.071 0.000 1.083 366 L CA -1.338 53.539 54.840 0.062 0.000 0.876 366 L CB 1.351 43.439 42.059 0.049 0.000 1.489 366 L HN 0.784 nan 8.230 nan 0.000 0.412 367 A N 0.753 123.636 122.820 0.106 0.000 2.393 367 A HA 0.823 5.143 4.320 0.000 0.000 0.306 367 A C -1.672 175.990 177.584 0.131 0.000 1.050 367 A CA -0.405 51.694 52.037 0.104 0.000 0.724 367 A CB 1.508 20.561 19.000 0.088 0.000 1.248 367 A HN 0.864 nan 8.150 nan 0.000 0.424 368 L N 2.442 123.726 121.223 0.102 0.000 2.287 368 L HA 0.813 5.153 4.340 0.000 0.000 0.287 368 L C 0.078 177.021 176.870 0.122 0.000 1.022 368 L CA -0.218 54.691 54.840 0.115 0.000 0.814 368 L CB 1.045 43.191 42.059 0.144 0.000 1.217 368 L HN 0.935 nan 8.230 nan 0.000 0.420 369 A N 3.561 126.403 122.820 0.037 0.000 2.337 369 A HA 0.729 5.049 4.320 0.000 0.000 0.329 369 A C -1.320 176.283 177.584 0.032 0.000 1.146 369 A CA -0.516 51.406 52.037 -0.192 0.000 0.800 369 A CB 0.526 19.194 19.000 -0.553 0.000 1.220 369 A HN 0.785 nan 8.150 nan 0.000 0.472 370 H N 1.986 121.003 119.070 -0.089 0.000 2.725 370 H HA 0.320 4.876 4.556 0.000 0.000 0.283 370 H C -0.086 175.452 175.328 0.350 0.000 1.110 370 H CA -0.580 55.506 56.048 0.063 0.000 1.289 370 H CB 0.030 29.863 29.762 0.119 0.000 1.400 370 H HN 0.736 nan 8.280 nan 0.000 0.493 371 Y N 1.204 121.620 120.300 0.193 0.000 2.220 371 Y HA -0.001 4.549 4.550 0.000 0.000 0.291 371 Y C 1.065 177.026 175.900 0.102 0.000 1.129 371 Y CA 0.218 58.437 58.100 0.198 0.000 1.161 371 Y CB 0.559 39.100 38.460 0.134 0.000 0.997 371 Y HN 0.103 nan 8.280 nan 0.000 0.522 372 R N 0.385 120.958 120.500 0.123 0.000 2.415 372 R HA 0.268 4.608 4.340 0.000 0.000 0.292 372 R C -2.534 173.745 176.300 -0.036 0.000 1.295 372 R CA -2.246 53.847 56.100 -0.010 0.000 1.137 372 R CB 0.776 30.942 30.300 -0.223 0.000 1.135 372 R HN -0.125 nan 8.270 nan 0.000 0.560 373 P HA -0.032 nan 4.420 nan 0.000 0.230 373 P C 0.337 177.644 177.300 0.012 0.000 1.158 373 P CA 0.987 64.120 63.100 0.054 0.000 0.769 373 P CB 0.554 32.302 31.700 0.080 0.000 0.807 374 T N -1.154 113.396 114.554 -0.005 0.000 3.014 374 T HA 0.042 4.392 4.350 0.000 0.000 0.263 374 T C 1.766 176.450 174.700 -0.027 0.000 1.078 374 T CA 0.992 63.093 62.100 0.002 0.000 1.135 374 T CB -0.498 68.388 68.868 0.030 0.000 0.895 374 T HN 0.036 nan 8.240 nan 0.000 0.480 375 A N 0.753 123.514 122.820 -0.099 0.000 2.239 375 A HA 0.334 4.654 4.320 0.000 0.000 0.209 375 A C 0.735 178.193 177.584 -0.209 0.000 1.171 375 A CA 0.315 52.243 52.037 -0.183 0.000 0.768 375 A CB -0.512 18.223 19.000 -0.442 0.000 0.790 375 A HN 0.509 nan 8.150 nan 0.000 0.478 376 I N -0.254 120.239 120.570 -0.128 0.000 2.545 376 I HA 0.485 4.655 4.170 0.000 0.000 0.292 376 I C -1.260 174.864 176.117 0.013 0.000 1.040 376 I CA -0.793 60.450 61.300 -0.094 0.000 1.068 376 I CB 2.171 40.135 38.000 -0.060 0.000 1.251 376 I HN -0.039 nan 8.210 nan 0.000 0.424 377 I N 5.561 126.173 120.570 0.069 0.000 2.534 377 I HA 0.303 4.473 4.170 0.000 0.000 0.288 377 I C -0.620 175.599 176.117 0.170 0.000 1.077 377 I CA -0.479 60.903 61.300 0.136 0.000 1.051 377 I CB 2.036 40.155 38.000 0.198 0.000 1.234 377 I HN 0.514 nan 8.210 nan 0.000 0.425 378 K N 4.659 125.122 120.400 0.106 0.000 2.207 378 K HA 0.953 5.273 4.320 0.000 0.000 0.255 378 K C -0.542 175.987 176.600 -0.120 0.000 0.941 378 K CA -0.570 55.714 56.287 -0.005 0.000 0.825 378 K CB 2.264 34.753 32.500 -0.019 0.000 1.119 378 K HN 0.694 nan 8.250 nan 0.000 0.430 379 G N 0.832 109.263 108.800 -0.615 0.000 2.690 379 G HA2 0.397 4.357 3.960 0.000 0.000 0.293 379 G HA3 0.397 4.357 3.960 0.000 0.000 0.293 379 G C -1.343 172.930 174.900 -1.044 0.000 1.399 379 G CA -0.847 43.824 45.100 -0.716 0.000 0.890 379 G HN 0.493 nan 8.290 nan 0.000 0.485 380 T N 1.345 115.687 114.554 -0.355 0.000 2.749 380 T HA 0.244 4.594 4.350 0.000 0.000 0.295 380 T C -0.393 174.386 174.700 0.130 0.000 0.936 380 T CA 0.019 62.045 62.100 -0.123 0.000 1.060 380 T CB 0.660 69.526 68.868 -0.002 0.000 0.904 380 T HN 0.307 nan 8.240 nan 0.000 0.500 381 F N 4.088 124.114 119.950 0.126 0.000 2.490 381 F HA 0.207 4.734 4.527 0.000 0.000 0.357 381 F C 0.969 176.861 175.800 0.154 0.000 1.166 381 F CA -0.272 57.906 58.000 0.295 0.000 1.116 381 F CB 0.056 39.227 39.000 0.284 0.000 1.171 381 F HN 0.411 nan 8.300 nan 0.000 0.576 382 S N 4.921 120.566 115.700 -0.091 0.000 2.430 382 S HA 0.481 4.951 4.470 0.000 0.000 0.282 382 S C -0.093 174.413 174.600 -0.156 0.000 1.186 382 S CA 0.063 58.221 58.200 -0.071 0.000 1.060 382 S CB -0.107 63.075 63.200 -0.030 0.000 0.966 382 S HN 0.782 nan 8.310 nan 0.000 0.501 383 S N 0.000 115.688 115.700 -0.020 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.206 58.200 0.011 0.000 1.107 383 S CB 0.000 63.233 63.200 0.055 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517