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 2bmc_1_A DATA FIRST_RESID 127 DATA SEQUENCE QWALEDFEIG RPLGKGKFGN VYLAREKQSK FILALKVLFK AQLEKAGVEH DATA SEQUENCE QLRREVEIQS HLRHPNILRL YGYFHDATRV YLILEYAPLG TVYRELQKLS DATA SEQUENCE KFDEQRTATY ITELANALSY CHSKRVIHRD IKPENLLLGS AGELKIADFG DATA SEQUENCE WSVXXXXXXX XXXXXTLDYL PPEMIEGRMH DEKVDLWSLG VLCYEFLVGK DATA SEQUENCE PPFEANTYQE TYKRISRVEF TFPDFVTEGA RDLISRLLKH NPSQRPMLRE DATA SEQUENCE VLEHPWITAN SSKPSNCQ 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 127 Q HA 0.000 nan 4.340 nan 0.000 0.214 127 Q C 0.000 175.732 176.000 -0.447 0.000 1.003 127 Q CA 0.000 55.586 55.803 -0.362 0.000 1.022 127 Q CB 0.000 28.583 28.738 -0.258 0.000 1.108 128 W N 1.175 122.280 121.300 -0.325 0.000 2.161 128 W HA 0.687 5.316 4.660 -0.051 0.000 0.344 128 W C 0.536 176.510 176.519 -0.908 0.000 1.262 128 W CA -0.039 56.933 57.345 -0.622 0.000 1.270 128 W CB 1.025 30.012 29.460 -0.788 0.000 1.126 128 W HN 0.530 nan 8.180 nan 0.000 0.598 129 A N 1.071 123.554 122.820 -0.562 0.000 2.604 129 A HA 0.415 4.701 4.320 -0.056 0.000 0.295 129 A C 0.001 177.528 177.584 -0.094 0.000 1.067 129 A CA -0.762 51.047 52.037 -0.381 0.000 0.683 129 A CB 0.896 19.798 19.000 -0.163 0.000 1.281 129 A HN 0.746 nan 8.150 nan 0.000 0.407 130 L N 0.169 121.451 121.223 0.098 0.000 2.127 130 L HA -0.185 4.121 4.340 -0.056 0.000 0.211 130 L C 1.935 178.916 176.870 0.186 0.000 1.089 130 L CA 1.564 56.523 54.840 0.198 0.000 0.757 130 L CB -0.209 41.862 42.059 0.021 0.000 0.899 130 L HN 0.916 nan 8.230 nan 0.000 0.434 131 E N -0.202 120.036 120.200 0.062 0.000 2.401 131 E HA -0.180 4.136 4.350 -0.056 0.000 0.199 131 E C 1.396 177.980 176.600 -0.025 0.000 1.023 131 E CA 0.679 57.091 56.400 0.019 0.000 0.859 131 E CB -0.184 29.506 29.700 -0.017 0.000 0.780 131 E HN 0.391 nan 8.360 nan 0.000 0.523 132 D N -0.748 119.599 120.400 -0.087 0.000 2.363 132 D HA -0.007 4.599 4.640 -0.056 0.000 0.220 132 D C -0.269 175.726 176.300 -0.508 0.000 0.994 132 D CA 0.533 54.337 54.000 -0.327 0.000 0.890 132 D CB 0.170 40.694 40.800 -0.459 0.000 0.906 132 D HN 0.124 nan 8.370 nan 0.000 0.530 133 F N 0.397 120.367 119.950 0.033 0.000 2.579 133 F HA 0.321 4.816 4.527 -0.053 0.000 0.324 133 F C 0.698 176.499 175.800 0.002 0.000 1.058 133 F CA -1.106 56.908 58.000 0.024 0.000 0.944 133 F CB 1.384 40.397 39.000 0.022 0.000 1.245 133 F HN -0.430 nan 8.300 nan 0.000 0.477 134 E N 2.808 123.126 120.200 0.196 0.000 2.035 134 E HA 0.340 4.657 4.350 -0.056 0.000 0.271 134 E C -0.580 176.073 176.600 0.087 0.000 0.953 134 E CA -0.154 56.304 56.400 0.096 0.000 0.777 134 E CB 1.174 30.908 29.700 0.056 0.000 1.104 134 E HN 0.471 nan 8.360 nan 0.000 0.408 135 I N 2.539 123.141 120.570 0.054 0.000 2.352 135 I HA 0.224 4.360 4.170 -0.056 0.000 0.290 135 I C 1.170 177.289 176.117 0.004 0.000 1.036 135 I CA -0.250 61.055 61.300 0.009 0.000 1.336 135 I CB 1.163 39.126 38.000 -0.063 0.000 1.407 135 I HN 0.390 nan 8.210 nan 0.000 0.497 136 G N 6.494 115.308 108.800 0.024 0.000 2.945 136 G HA2 0.344 4.271 3.960 -0.056 0.000 0.156 136 G HA3 0.344 4.271 3.960 -0.056 0.000 0.156 136 G C -0.056 174.903 174.900 0.099 0.000 1.375 136 G CA -0.741 44.380 45.100 0.034 0.000 1.039 136 G HN 0.700 nan 8.290 nan 0.000 0.586 137 R N 0.212 120.758 120.500 0.077 0.000 2.694 137 R HA 0.274 4.581 4.340 -0.056 0.000 0.268 137 R C -2.690 173.693 176.300 0.138 0.000 1.061 137 R CA -0.857 55.306 56.100 0.105 0.000 1.133 137 R CB 0.002 30.331 30.300 0.048 0.000 1.020 137 R HN 0.076 nan 8.270 nan 0.000 0.475 138 P HA 0.044 nan 4.420 nan 0.000 0.271 138 P C -0.213 177.030 177.300 -0.096 0.000 1.218 138 P CA -0.115 62.925 63.100 -0.100 0.000 0.780 138 P CB 0.617 32.278 31.700 -0.066 0.000 0.901 139 L N 0.867 121.990 121.223 -0.167 0.000 2.781 139 L HA 0.478 4.785 4.340 -0.056 0.000 0.245 139 L C 0.904 177.736 176.870 -0.062 0.000 1.118 139 L CA 0.167 54.974 54.840 -0.054 0.000 0.918 139 L CB 0.380 42.445 42.059 0.009 0.000 1.246 139 L HN 0.587 nan 8.230 nan 0.000 0.526 140 G N 0.006 108.725 108.800 -0.135 0.000 2.384 140 G HA2 0.291 4.218 3.960 -0.056 0.000 0.300 140 G HA3 0.291 4.218 3.960 -0.056 0.000 0.300 140 G C -1.947 172.881 174.900 -0.121 0.000 1.582 140 G CA -0.738 44.309 45.100 -0.089 0.000 0.875 140 G HN -0.273 nan 8.290 nan 0.000 0.628 141 K N 0.057 120.419 120.400 -0.063 0.000 2.324 141 K HA 0.837 5.123 4.320 -0.056 0.000 0.253 141 K C 0.289 176.879 176.600 -0.016 0.000 0.932 141 K CA -0.330 55.935 56.287 -0.036 0.000 0.799 141 K CB 2.167 34.663 32.500 -0.007 0.000 1.154 141 K HN 0.977 nan 8.250 nan 0.000 0.425 142 G N 0.347 109.146 108.800 -0.002 0.000 3.140 142 G HA2 0.239 4.166 3.960 -0.056 0.000 0.271 142 G HA3 0.239 4.166 3.960 -0.056 0.000 0.271 142 G C 0.408 175.278 174.900 -0.050 0.000 1.370 142 G CA -0.478 44.611 45.100 -0.018 0.000 1.014 142 G HN 0.506 nan 8.290 nan 0.000 0.541 143 K N -1.258 119.039 120.400 -0.172 0.000 2.097 143 K HA 0.031 4.317 4.320 -0.056 0.000 0.205 143 K C 1.384 177.768 176.600 -0.361 0.000 1.050 143 K CA 1.475 57.540 56.287 -0.369 0.000 0.938 143 K CB -0.194 31.892 32.500 -0.691 0.000 0.718 143 K HN 0.347 nan 8.250 nan 0.000 0.442 144 F N -0.480 119.501 119.950 0.052 0.000 2.731 144 F HA 0.345 4.832 4.527 -0.067 0.000 0.298 144 F C 1.045 176.877 175.800 0.053 0.000 1.106 144 F CA 0.227 58.266 58.000 0.064 0.000 1.329 144 F CB 1.238 40.231 39.000 -0.012 0.000 1.100 144 F HN 0.123 nan 8.300 nan 0.000 0.592 145 G N -0.724 108.165 108.800 0.149 0.000 2.430 145 G HA2 0.322 4.248 3.960 -0.056 0.000 0.300 145 G HA3 0.322 4.248 3.960 -0.056 0.000 0.300 145 G C -1.826 173.055 174.900 -0.031 0.000 1.330 145 G CA -0.939 44.115 45.100 -0.076 0.000 0.813 145 G HN -0.127 nan 8.290 nan 0.000 0.487 146 N N -1.100 117.539 118.700 -0.101 0.000 2.335 146 N HA 0.715 5.421 4.740 -0.056 0.000 0.304 146 N C -0.883 174.493 175.510 -0.224 0.000 1.135 146 N CA -0.462 52.503 53.050 -0.141 0.000 0.817 146 N CB 2.316 40.748 38.487 -0.091 0.000 1.294 146 N HN 0.401 nan 8.380 nan 0.000 0.497 147 V N 1.509 121.188 119.914 -0.392 0.000 2.555 147 V HA 0.520 4.607 4.120 -0.056 0.000 0.302 147 V C -1.173 174.607 176.094 -0.524 0.000 1.038 147 V CA -0.600 61.541 62.300 -0.266 0.000 0.887 147 V CB 0.843 32.604 31.823 -0.103 0.000 0.991 147 V HN 0.532 nan 8.190 nan 0.000 0.434 148 Y N 2.799 123.089 120.300 -0.016 0.000 2.545 148 Y HA 0.662 5.181 4.550 -0.052 0.000 0.348 148 Y C -0.250 175.615 175.900 -0.060 0.000 1.002 148 Y CA -1.065 57.019 58.100 -0.026 0.000 1.039 148 Y CB 1.808 40.252 38.460 -0.028 0.000 1.271 148 Y HN 0.525 nan 8.280 nan 0.000 0.467 149 L N 2.300 123.554 121.223 0.051 0.000 2.371 149 L HA 0.797 5.103 4.340 -0.056 0.000 0.272 149 L C -0.365 176.464 176.870 -0.070 0.000 1.124 149 L CA 0.051 54.819 54.840 -0.120 0.000 0.816 149 L CB 0.300 42.221 42.059 -0.230 0.000 1.129 149 L HN 0.766 nan 8.230 nan 0.000 0.448 150 A N 5.311 128.063 122.820 -0.114 0.000 2.606 150 A HA 0.763 5.049 4.320 -0.056 0.000 0.293 150 A C -1.218 176.351 177.584 -0.025 0.000 1.082 150 A CA -0.813 51.204 52.037 -0.033 0.000 0.685 150 A CB 1.321 20.316 19.000 -0.008 0.000 1.284 150 A HN 0.696 nan 8.150 nan 0.000 0.408 151 R N 1.169 121.705 120.500 0.060 0.000 2.480 151 R HA 0.388 4.695 4.340 -0.056 0.000 0.306 151 R C -0.855 175.541 176.300 0.159 0.000 0.958 151 R CA -0.330 55.804 56.100 0.056 0.000 0.861 151 R CB 1.347 31.659 30.300 0.019 0.000 1.171 151 R HN 0.877 nan 8.270 nan 0.000 0.445 152 E N 3.868 124.170 120.200 0.170 0.000 2.257 152 E HA 0.011 4.328 4.350 -0.056 0.000 0.278 152 E C 0.190 176.796 176.600 0.010 0.000 1.049 152 E CA 0.033 56.476 56.400 0.071 0.000 0.876 152 E CB 0.941 30.725 29.700 0.141 0.000 1.035 152 E HN 0.555 nan 8.360 nan 0.000 0.419 153 K N 2.985 123.348 120.400 -0.061 0.000 2.044 153 K HA -0.244 4.043 4.320 -0.056 0.000 0.210 153 K C 1.956 178.539 176.600 -0.028 0.000 1.049 153 K CA 1.495 57.759 56.287 -0.038 0.000 0.927 153 K CB 0.027 32.489 32.500 -0.063 0.000 0.713 153 K HN 0.555 nan 8.250 nan 0.000 0.443 154 Q N 0.358 120.129 119.800 -0.048 0.000 1.927 154 Q HA -0.159 4.147 4.340 -0.056 0.000 0.210 154 Q C 2.247 178.247 176.000 -0.000 0.000 1.001 154 Q CA 2.280 58.062 55.803 -0.035 0.000 0.862 154 Q CB -0.554 28.152 28.738 -0.052 0.000 0.934 154 Q HN 0.413 nan 8.270 nan 0.000 0.420 155 S N 0.010 115.729 115.700 0.031 0.000 2.603 155 S HA 0.028 4.465 4.470 -0.056 0.000 0.220 155 S C 0.408 175.073 174.600 0.108 0.000 0.967 155 S CA 0.034 58.269 58.200 0.059 0.000 0.920 155 S CB 0.168 63.400 63.200 0.053 0.000 0.773 155 S HN 0.161 nan 8.310 nan 0.000 0.529 156 K N 0.355 120.810 120.400 0.093 0.000 3.012 156 K HA -0.183 4.104 4.320 -0.056 0.000 0.259 156 K C -0.591 176.100 176.600 0.152 0.000 0.989 156 K CA 0.480 56.820 56.287 0.089 0.000 0.728 156 K CB -2.414 30.122 32.500 0.061 0.000 1.260 156 K HN 0.631 nan 8.250 nan 0.000 0.480 157 F N 1.463 121.416 119.950 0.005 0.000 2.410 157 F HA 0.366 4.858 4.527 -0.058 0.000 0.349 157 F C 0.490 176.302 175.800 0.019 0.000 1.117 157 F CA -1.698 56.303 58.000 0.001 0.000 1.104 157 F CB 0.604 39.581 39.000 -0.038 0.000 1.122 157 F HN -0.046 nan 8.300 nan 0.000 0.483 158 I N 7.948 128.162 120.570 -0.593 0.000 2.416 158 I HA 0.231 4.368 4.170 -0.056 0.000 0.288 158 I C -0.162 175.510 176.117 -0.742 0.000 1.051 158 I CA -0.189 60.804 61.300 -0.511 0.000 1.375 158 I CB 0.256 38.072 38.000 -0.307 0.000 1.407 158 I HN 0.634 nan 8.210 nan 0.000 0.516 159 L N 4.116 125.110 121.223 -0.383 0.000 2.669 159 L HA 0.998 5.305 4.340 -0.056 0.000 0.255 159 L C -0.661 176.187 176.870 -0.037 0.000 1.123 159 L CA -1.000 53.749 54.840 -0.151 0.000 0.941 159 L CB 1.434 43.455 42.059 -0.063 0.000 1.552 159 L HN 0.434 nan 8.230 nan 0.000 0.394 160 A N 0.835 123.711 122.820 0.093 0.000 2.318 160 A HA 0.784 5.070 4.320 -0.056 0.000 0.317 160 A C -1.244 176.356 177.584 0.027 0.000 1.159 160 A CA -0.356 51.728 52.037 0.079 0.000 0.799 160 A CB 0.997 20.105 19.000 0.179 0.000 1.194 160 A HN 0.770 nan 8.150 nan 0.000 0.479 161 L N 2.277 123.493 121.223 -0.013 0.000 2.257 161 L HA 0.470 4.776 4.340 -0.056 0.000 0.290 161 L C 0.144 177.040 176.870 0.042 0.000 1.044 161 L CA -0.018 54.785 54.840 -0.061 0.000 0.810 161 L CB 0.862 42.831 42.059 -0.151 0.000 1.193 161 L HN 0.653 nan 8.230 nan 0.000 0.425 162 K N 4.291 124.689 120.400 -0.003 0.000 2.240 162 K HA 0.529 4.816 4.320 -0.056 0.000 0.271 162 K C -1.429 175.112 176.600 -0.099 0.000 1.018 162 K CA -0.617 55.653 56.287 -0.029 0.000 0.874 162 K CB 1.050 33.522 32.500 -0.046 0.000 1.098 162 K HN 0.484 nan 8.250 nan 0.000 0.458 163 V N 6.828 126.674 119.914 -0.114 0.000 2.333 163 V HA 0.303 4.390 4.120 -0.056 0.000 0.274 163 V C -0.182 175.577 176.094 -0.559 0.000 1.028 163 V CA -0.736 61.362 62.300 -0.337 0.000 0.851 163 V CB 0.805 32.518 31.823 -0.184 0.000 1.000 163 V HN 0.694 nan 8.190 nan 0.000 0.456 164 L N 4.990 125.851 121.223 -0.603 0.000 2.317 164 L HA 0.597 4.904 4.340 -0.056 0.000 0.281 164 L C -0.792 175.745 176.870 -0.555 0.000 1.024 164 L CA -0.467 54.069 54.840 -0.506 0.000 0.810 164 L CB 1.645 43.513 42.059 -0.317 0.000 1.240 164 L HN 0.429 nan 8.230 nan 0.000 0.427 165 F N 2.078 121.996 119.950 -0.053 0.000 2.390 165 F HA 0.297 4.791 4.527 -0.055 0.000 0.361 165 F C 1.357 177.139 175.800 -0.031 0.000 1.124 165 F CA -0.636 57.340 58.000 -0.040 0.000 1.149 165 F CB 0.789 39.795 39.000 0.010 0.000 1.160 165 F HN 0.415 nan 8.300 nan 0.000 0.501 166 K N 2.211 122.662 120.400 0.086 0.000 2.113 166 K HA -0.232 4.054 4.320 -0.056 0.000 0.208 166 K C 2.165 178.806 176.600 0.069 0.000 1.047 166 K CA 1.518 57.823 56.287 0.031 0.000 0.928 166 K CB -0.139 32.367 32.500 0.010 0.000 0.716 166 K HN 0.754 nan 8.250 nan 0.000 0.446 167 A N 1.383 124.267 122.820 0.108 0.000 1.883 167 A HA -0.232 4.054 4.320 -0.056 0.000 0.217 167 A C 2.110 179.763 177.584 0.114 0.000 1.186 167 A CA 1.435 53.523 52.037 0.084 0.000 0.624 167 A CB -0.393 18.641 19.000 0.057 0.000 0.822 167 A HN 0.210 nan 8.150 nan 0.000 0.444 168 Q N -0.193 119.722 119.800 0.192 0.000 2.084 168 Q HA -0.103 4.203 4.340 -0.056 0.000 0.202 168 Q C 2.206 178.411 176.000 0.343 0.000 0.978 168 Q CA 1.358 57.332 55.803 0.284 0.000 0.844 168 Q CB -0.608 28.382 28.738 0.420 0.000 0.898 168 Q HN 0.740 nan 8.270 nan 0.000 0.426 169 L N 0.430 121.754 121.223 0.169 0.000 2.046 169 L HA -0.198 4.108 4.340 -0.056 0.000 0.208 169 L C 2.298 179.155 176.870 -0.022 0.000 1.077 169 L CA 1.284 56.065 54.840 -0.098 0.000 0.747 169 L CB -0.379 41.551 42.059 -0.215 0.000 0.896 169 L HN 0.242 nan 8.230 nan 0.000 0.432 170 E N 0.188 120.399 120.200 0.019 0.000 2.072 170 E HA -0.269 4.048 4.350 -0.056 0.000 0.191 170 E C 2.101 178.729 176.600 0.048 0.000 0.985 170 E CA 1.114 57.528 56.400 0.023 0.000 0.801 170 E CB -0.043 29.671 29.700 0.024 0.000 0.750 170 E HN 0.304 nan 8.360 nan 0.000 0.452 171 K N 0.802 121.248 120.400 0.076 0.000 2.160 171 K HA -0.156 4.131 4.320 -0.056 0.000 0.206 171 K C 1.518 178.172 176.600 0.090 0.000 1.047 171 K CA 1.510 57.843 56.287 0.077 0.000 0.930 171 K CB -0.006 32.545 32.500 0.085 0.000 0.720 171 K HN 0.102 nan 8.250 nan 0.000 0.450 172 A N -0.223 122.676 122.820 0.132 0.000 2.430 172 A HA 0.330 4.617 4.320 -0.056 0.000 0.243 172 A C 1.004 178.627 177.584 0.065 0.000 1.254 172 A CA 0.307 52.427 52.037 0.137 0.000 0.914 172 A CB -0.017 19.164 19.000 0.301 0.000 0.998 172 A HN 0.457 nan 8.150 nan 0.000 0.515 173 G N -0.194 108.625 108.800 0.033 0.000 2.323 173 G HA2 -0.213 3.713 3.960 -0.056 0.000 0.292 173 G HA3 -0.213 3.713 3.960 -0.056 0.000 0.292 173 G C 0.732 175.621 174.900 -0.018 0.000 1.040 173 G CA 1.003 46.107 45.100 0.007 0.000 0.942 173 G HN 1.586 nan 8.290 nan 0.000 0.506 174 V N -3.694 116.179 119.914 -0.068 0.000 3.477 174 V HA 0.441 4.527 4.120 -0.056 0.000 0.297 174 V C 1.730 177.734 176.094 -0.151 0.000 1.433 174 V CA 1.325 63.550 62.300 -0.125 0.000 1.052 174 V CB 0.511 32.190 31.823 -0.240 0.000 0.895 174 V HN 0.420 nan 8.190 nan 0.000 0.438 175 E N 0.676 120.805 120.200 -0.118 0.000 2.085 175 E HA -0.328 3.989 4.350 -0.056 0.000 0.194 175 E C 2.182 178.729 176.600 -0.088 0.000 0.994 175 E CA 1.903 58.229 56.400 -0.124 0.000 0.801 175 E CB -0.261 29.390 29.700 -0.081 0.000 0.743 175 E HN 0.772 nan 8.360 nan 0.000 0.453 176 H N 0.322 119.334 119.070 -0.098 0.000 2.389 176 H HA -0.084 4.437 4.556 -0.057 0.000 0.299 176 H C 2.121 177.400 175.328 -0.081 0.000 1.081 176 H CA 1.740 57.742 56.048 -0.076 0.000 1.345 176 H CB 0.161 29.891 29.762 -0.052 0.000 1.393 176 H HN 0.332 nan 8.280 nan 0.000 0.520 177 Q N 0.080 119.914 119.800 0.057 0.000 2.050 177 Q HA -0.150 4.157 4.340 -0.056 0.000 0.202 177 Q C 2.474 178.439 176.000 -0.058 0.000 0.980 177 Q CA 1.557 57.361 55.803 0.002 0.000 0.840 177 Q CB -0.062 28.655 28.738 -0.034 0.000 0.898 177 Q HN 0.327 nan 8.270 nan 0.000 0.424 178 L N 1.009 122.154 121.223 -0.131 0.000 2.012 178 L HA -0.204 4.103 4.340 -0.056 0.000 0.210 178 L C 2.424 179.178 176.870 -0.193 0.000 1.073 178 L CA 1.965 56.690 54.840 -0.192 0.000 0.748 178 L CB -0.616 41.275 42.059 -0.279 0.000 0.891 178 L HN 0.131 nan 8.230 nan 0.000 0.431 179 R N 0.061 120.449 120.500 -0.186 0.000 2.119 179 R HA -0.239 4.068 4.340 -0.056 0.000 0.246 179 R C 2.551 178.767 176.300 -0.140 0.000 1.146 179 R CA 2.227 58.214 56.100 -0.188 0.000 0.962 179 R CB -0.564 29.601 30.300 -0.226 0.000 0.863 179 R HN 0.525 nan 8.270 nan 0.000 0.442 180 R N -0.052 120.400 120.500 -0.079 0.000 2.115 180 R HA -0.031 4.276 4.340 -0.056 0.000 0.226 180 R C 1.864 178.159 176.300 -0.008 0.000 1.100 180 R CA 1.596 57.682 56.100 -0.024 0.000 0.980 180 R CB -0.054 30.265 30.300 0.032 0.000 0.875 180 R HN 0.357 nan 8.270 nan 0.000 0.445 181 E N -0.265 119.936 120.200 0.002 0.000 2.047 181 E HA -0.139 4.178 4.350 -0.056 0.000 0.191 181 E C 1.929 178.591 176.600 0.104 0.000 0.987 181 E CA 1.451 57.917 56.400 0.111 0.000 0.799 181 E CB 0.091 29.873 29.700 0.137 0.000 0.752 181 E HN 0.116 nan 8.360 nan 0.000 0.449 182 V N 1.430 121.283 119.914 -0.103 0.000 2.392 182 V HA -0.266 3.820 4.120 -0.056 0.000 0.249 182 V C 2.315 178.245 176.094 -0.275 0.000 1.059 182 V CA 1.992 64.129 62.300 -0.272 0.000 1.051 182 V CB -0.433 31.002 31.823 -0.646 0.000 0.658 182 V HN 0.226 nan 8.190 nan 0.000 0.455 183 E N 0.659 120.728 120.200 -0.219 0.000 2.031 183 E HA -0.199 4.117 4.350 -0.056 0.000 0.193 183 E C 1.959 178.405 176.600 -0.256 0.000 0.994 183 E CA 1.780 58.071 56.400 -0.181 0.000 0.800 183 E CB -0.380 29.272 29.700 -0.080 0.000 0.752 183 E HN 0.595 nan 8.360 nan 0.000 0.447 184 I N 0.448 120.949 120.570 -0.115 0.000 2.179 184 I HA -0.288 3.849 4.170 -0.056 0.000 0.242 184 I C 2.662 178.692 176.117 -0.145 0.000 1.088 184 I CA 1.246 62.491 61.300 -0.092 0.000 1.357 184 I CB -0.449 37.570 38.000 0.031 0.000 1.051 184 I HN 0.215 nan 8.210 nan 0.000 0.409 185 Q N 0.688 120.447 119.800 -0.068 0.000 2.135 185 Q HA -0.214 4.092 4.340 -0.056 0.000 0.204 185 Q C 2.385 178.361 176.000 -0.041 0.000 0.981 185 Q CA 2.200 57.965 55.803 -0.065 0.000 0.856 185 Q CB -0.262 28.619 28.738 0.238 0.000 0.902 185 Q HN 0.638 nan 8.270 nan 0.000 0.425 186 S N -1.222 114.440 115.700 -0.063 0.000 2.537 186 S HA -0.141 4.295 4.470 -0.056 0.000 0.240 186 S C 0.993 175.665 174.600 0.121 0.000 0.981 186 S CA 1.012 59.230 58.200 0.030 0.000 0.948 186 S CB -0.398 62.848 63.200 0.077 0.000 0.759 186 S HN 0.517 nan 8.310 nan 0.000 0.531 187 H N -0.419 118.680 119.070 0.049 0.000 2.755 187 H HA 0.444 4.967 4.556 -0.055 0.000 0.273 187 H C -0.203 175.145 175.328 0.033 0.000 1.055 187 H CA -0.611 55.463 56.048 0.043 0.000 1.191 187 H CB 0.425 30.205 29.762 0.029 0.000 1.536 187 H HN 0.284 nan 8.280 nan 0.000 0.529 188 L N 1.589 122.861 121.223 0.083 0.000 2.289 188 L HA 0.425 4.732 4.340 -0.056 0.000 0.285 188 L C -0.119 176.762 176.870 0.020 0.000 1.049 188 L CA -0.463 54.405 54.840 0.047 0.000 0.804 188 L CB 1.446 43.380 42.059 -0.209 0.000 1.195 188 L HN 0.035 nan 8.230 nan 0.000 0.428 189 R N 2.751 123.278 120.500 0.046 0.000 2.507 189 R HA 0.426 4.732 4.340 -0.056 0.000 0.298 189 R C -1.348 174.819 176.300 -0.222 0.000 1.087 189 R CA -0.386 55.692 56.100 -0.038 0.000 0.917 189 R CB 0.508 30.842 30.300 0.057 0.000 1.173 189 R HN 0.548 nan 8.270 nan 0.000 0.472 190 H N 4.655 123.510 119.070 -0.358 0.000 3.086 190 H HA 0.203 4.729 4.556 -0.049 0.000 0.353 190 H C -2.237 172.963 175.328 -0.212 0.000 1.134 190 H CA -1.754 54.046 56.048 -0.414 0.000 1.248 190 H CB 2.549 31.862 29.762 -0.748 0.000 1.878 190 H HN 0.346 nan 8.280 nan 0.000 0.527 191 P HA -0.121 nan 4.420 nan 0.000 0.218 191 P C 0.026 177.363 177.300 0.061 0.000 1.146 191 P CA 1.268 64.296 63.100 -0.120 0.000 0.813 191 P CB 0.426 32.004 31.700 -0.205 0.000 0.778 192 N N -0.859 118.040 118.700 0.332 0.000 2.238 192 N HA 0.248 4.955 4.740 -0.056 0.000 0.222 192 N C 0.040 175.592 175.510 0.071 0.000 1.133 192 N CA -0.167 52.987 53.050 0.174 0.000 0.854 192 N CB 0.248 38.835 38.487 0.166 0.000 1.041 192 N HN 0.171 nan 8.380 nan 0.000 0.510 193 I N 1.376 121.982 120.570 0.060 0.000 2.418 193 I HA 0.189 4.325 4.170 -0.056 0.000 0.287 193 I C -0.645 175.458 176.117 -0.023 0.000 1.008 193 I CA -1.106 60.201 61.300 0.012 0.000 1.104 193 I CB 1.835 39.806 38.000 -0.048 0.000 1.264 193 I HN -0.041 nan 8.210 nan 0.000 0.438 194 L N 6.765 127.965 121.223 -0.038 0.000 2.559 194 L HA 0.033 4.340 4.340 -0.056 0.000 0.274 194 L C 0.567 177.387 176.870 -0.084 0.000 1.205 194 L CA 0.412 55.221 54.840 -0.052 0.000 0.907 194 L CB 0.060 42.088 42.059 -0.051 0.000 1.153 194 L HN 0.513 nan 8.230 nan 0.000 0.490 195 R N 4.202 124.633 120.500 -0.115 0.000 2.491 195 R HA 0.356 4.663 4.340 -0.056 0.000 0.283 195 R C -1.165 174.977 176.300 -0.264 0.000 1.072 195 R CA -0.145 55.810 56.100 -0.242 0.000 1.048 195 R CB 0.391 30.439 30.300 -0.419 0.000 0.983 195 R HN 0.594 nan 8.270 nan 0.000 0.450 196 L N 6.277 127.406 121.223 -0.156 0.000 2.277 196 L HA 0.301 4.607 4.340 -0.056 0.000 0.284 196 L C -0.718 176.158 176.870 0.010 0.000 1.028 196 L CA -0.063 54.790 54.840 0.021 0.000 0.835 196 L CB 0.815 42.989 42.059 0.193 0.000 1.215 196 L HN 0.763 nan 8.230 nan 0.000 0.425 197 Y N 3.910 124.343 120.300 0.222 0.000 2.457 197 Y HA 0.466 4.986 4.550 -0.049 0.000 0.292 197 Y C 1.557 177.627 175.900 0.285 0.000 1.125 197 Y CA 0.467 58.708 58.100 0.235 0.000 1.254 197 Y CB -0.014 38.579 38.460 0.222 0.000 1.012 197 Y HN 0.689 nan 8.280 nan 0.000 0.555 198 G N -1.606 107.434 108.800 0.400 0.000 2.315 198 G HA2 0.415 4.342 3.960 -0.056 0.000 0.294 198 G HA3 0.415 4.342 3.960 -0.056 0.000 0.294 198 G C -2.145 173.027 174.900 0.453 0.000 1.300 198 G CA -0.449 44.922 45.100 0.451 0.000 0.843 198 G HN 0.097 nan 8.290 nan 0.000 0.527 199 Y N -1.946 118.523 120.300 0.282 0.000 2.662 199 Y HA 0.812 5.332 4.550 -0.050 0.000 0.334 199 Y C -1.041 175.203 175.900 0.573 0.000 1.185 199 Y CA -1.983 56.293 58.100 0.293 0.000 1.074 199 Y CB 0.601 39.138 38.460 0.128 0.000 1.330 199 Y HN 1.593 nan 8.280 nan 0.000 0.458 200 F N -1.234 118.894 119.950 0.298 0.000 3.090 200 F HA 0.896 5.390 4.527 -0.055 0.000 0.324 200 F C -1.164 174.906 175.800 0.450 0.000 1.189 200 F CA -0.815 57.361 58.000 0.293 0.000 0.907 200 F CB 1.420 40.554 39.000 0.223 0.000 1.445 200 F HN 1.028 nan 8.300 nan 0.000 0.500 201 H N -1.371 117.927 119.070 0.379 0.000 2.932 201 H HA 0.648 5.171 4.556 -0.056 0.000 0.307 201 H C -2.321 173.197 175.328 0.318 0.000 1.391 201 H CA -0.568 55.626 56.048 0.244 0.000 1.130 201 H CB 1.634 31.462 29.762 0.112 0.000 1.836 201 H HN 0.780 nan 8.280 nan 0.000 0.522 202 D N -0.670 119.901 120.400 0.285 0.000 2.867 202 D HA 0.497 5.103 4.640 -0.056 0.000 0.308 202 D C 1.272 177.707 176.300 0.225 0.000 1.202 202 D CA -0.141 53.984 54.000 0.209 0.000 1.035 202 D CB 0.487 41.442 40.800 0.258 0.000 1.427 202 D HN 0.595 nan 8.370 nan 0.000 0.570 203 A N -0.630 122.288 122.820 0.164 0.000 1.903 203 A HA -0.100 4.186 4.320 -0.056 0.000 0.219 203 A C 1.791 179.443 177.584 0.113 0.000 1.191 203 A CA 3.345 55.462 52.037 0.133 0.000 0.638 203 A CB -1.360 17.701 19.000 0.101 0.000 0.823 203 A HN 0.850 nan 8.150 nan 0.000 0.451 204 T N -4.498 110.119 114.554 0.106 0.000 3.091 204 T HA 0.393 4.709 4.350 -0.056 0.000 0.277 204 T C 0.389 175.117 174.700 0.047 0.000 0.996 204 T CA -0.608 61.543 62.100 0.085 0.000 0.897 204 T CB 0.268 69.196 68.868 0.100 0.000 1.109 204 T HN 0.294 nan 8.240 nan 0.000 0.534 205 R N 0.480 120.966 120.500 -0.024 0.000 2.837 205 R HA 0.770 5.077 4.340 -0.056 0.000 0.271 205 R C -1.604 174.477 176.300 -0.365 0.000 0.993 205 R CA -0.778 55.150 56.100 -0.286 0.000 0.931 205 R CB 2.129 32.092 30.300 -0.563 0.000 1.206 205 R HN 0.082 nan 8.270 nan 0.000 0.474 206 V N 2.582 122.175 119.914 -0.534 0.000 2.487 206 V HA 0.424 4.510 4.120 -0.056 0.000 0.298 206 V C -1.241 174.467 176.094 -0.644 0.000 1.028 206 V CA -0.785 61.284 62.300 -0.385 0.000 0.860 206 V CB 1.399 33.072 31.823 -0.251 0.000 0.991 206 V HN 0.553 nan 8.190 nan 0.000 0.427 207 Y N 4.874 124.926 120.300 -0.412 0.000 2.335 207 Y HA 0.671 5.187 4.550 -0.056 0.000 0.338 207 Y C -0.012 175.670 175.900 -0.363 0.000 0.977 207 Y CA -0.764 56.992 58.100 -0.573 0.000 1.114 207 Y CB 1.569 39.270 38.460 -1.264 0.000 1.182 207 Y HN 0.385 nan 8.280 nan 0.000 0.463 208 L N 5.309 126.468 121.223 -0.107 0.000 2.313 208 L HA 0.533 4.840 4.340 -0.056 0.000 0.283 208 L C -0.682 176.188 176.870 -0.001 0.000 1.013 208 L CA -0.716 54.108 54.840 -0.027 0.000 0.816 208 L CB 1.608 43.602 42.059 -0.109 0.000 1.236 208 L HN 0.591 nan 8.230 nan 0.000 0.419 209 I N 4.985 125.587 120.570 0.053 0.000 2.291 209 I HA 0.316 4.453 4.170 -0.056 0.000 0.290 209 I C -0.207 176.043 176.117 0.222 0.000 1.050 209 I CA -0.047 61.275 61.300 0.037 0.000 1.245 209 I CB 0.582 38.536 38.000 -0.077 0.000 1.405 209 I HN 0.396 nan 8.210 nan 0.000 0.478 210 L N 5.060 126.416 121.223 0.222 0.000 2.303 210 L HA 0.483 4.790 4.340 -0.056 0.000 0.266 210 L C 0.394 177.476 176.870 0.353 0.000 1.011 210 L CA -0.869 54.121 54.840 0.249 0.000 0.818 210 L CB 1.519 43.698 42.059 0.200 0.000 1.326 210 L HN 0.517 nan 8.230 nan 0.000 0.435 211 E N 0.536 120.884 120.200 0.247 0.000 2.398 211 E HA -0.037 4.280 4.350 -0.056 0.000 0.263 211 E C -1.579 175.182 176.600 0.267 0.000 1.046 211 E CA -0.312 56.297 56.400 0.349 0.000 0.908 211 E CB 0.704 30.489 29.700 0.141 0.000 0.963 211 E HN 0.408 nan 8.360 nan 0.000 0.431 212 Y N 3.158 123.528 120.300 0.116 0.000 2.367 212 Y HA 0.438 4.957 4.550 -0.052 0.000 0.342 212 Y C -0.836 175.087 175.900 0.038 0.000 0.979 212 Y CA -1.084 57.039 58.100 0.038 0.000 1.161 212 Y CB 0.870 39.311 38.460 -0.031 0.000 1.155 212 Y HN 0.471 nan 8.280 nan 0.000 0.503 213 A N 9.823 132.384 122.820 -0.432 0.000 2.444 213 A HA 0.394 4.681 4.320 -0.056 0.000 0.332 213 A C -1.835 175.312 177.584 -0.728 0.000 1.430 213 A CA -1.506 50.270 52.037 -0.434 0.000 0.975 213 A CB 0.038 18.925 19.000 -0.188 0.000 1.147 213 A HN 0.721 nan 8.150 nan 0.000 0.524 214 P HA -0.090 nan 4.420 nan 0.000 0.228 214 P C 0.612 177.785 177.300 -0.211 0.000 1.151 214 P CA 0.866 63.604 63.100 -0.603 0.000 0.770 214 P CB 0.243 31.744 31.700 -0.332 0.000 0.786 215 L N -1.535 119.585 121.223 -0.171 0.000 2.700 215 L HA 0.332 4.638 4.340 -0.056 0.000 0.234 215 L C 1.260 178.096 176.870 -0.056 0.000 1.156 215 L CA 0.134 54.924 54.840 -0.082 0.000 0.946 215 L CB -0.528 41.492 42.059 -0.065 0.000 1.216 215 L HN 0.088 nan 8.230 nan 0.000 0.493 216 G N 1.029 109.790 108.800 -0.066 0.000 2.693 216 G HA2 -0.275 3.652 3.960 -0.056 0.000 0.226 216 G HA3 -0.275 3.652 3.960 -0.056 0.000 0.226 216 G C 0.052 174.943 174.900 -0.015 0.000 1.354 216 G CA -0.191 44.896 45.100 -0.023 0.000 0.873 216 G HN 0.291 nan 8.290 nan 0.000 0.562 217 T N -2.415 112.154 114.554 0.023 0.000 2.899 217 T HA 0.566 4.882 4.350 -0.056 0.000 0.284 217 T C 1.636 176.375 174.700 0.065 0.000 1.004 217 T CA 0.348 62.476 62.100 0.047 0.000 1.043 217 T CB 1.626 70.555 68.868 0.103 0.000 1.013 217 T HN 1.360 nan 8.240 nan 0.000 0.518 218 V N 1.586 121.540 119.914 0.066 0.000 2.407 218 V HA -0.106 3.981 4.120 -0.056 0.000 0.248 218 V C 2.102 178.338 176.094 0.238 0.000 1.055 218 V CA 1.713 64.075 62.300 0.103 0.000 1.049 218 V CB -1.373 30.486 31.823 0.059 0.000 0.662 218 V HN 0.921 nan 8.190 nan 0.000 0.455 219 Y N 1.412 121.781 120.300 0.116 0.000 2.128 219 Y HA -0.211 4.306 4.550 -0.054 0.000 0.284 219 Y C 2.728 178.676 175.900 0.079 0.000 1.154 219 Y CA 1.649 59.811 58.100 0.104 0.000 1.149 219 Y CB -0.249 38.255 38.460 0.072 0.000 0.976 219 Y HN 0.065 nan 8.280 nan 0.000 0.505 220 R N 0.559 121.062 120.500 0.004 0.000 2.083 220 R HA -0.209 4.098 4.340 -0.056 0.000 0.237 220 R C 2.280 178.544 176.300 -0.060 0.000 1.137 220 R CA 1.764 57.820 56.100 -0.074 0.000 0.951 220 R CB -1.100 29.210 30.300 0.017 0.000 0.851 220 R HN 0.598 nan 8.270 nan 0.000 0.434 221 E N 0.570 120.796 120.200 0.043 0.000 2.118 221 E HA -0.193 4.123 4.350 -0.056 0.000 0.195 221 E C 1.903 178.603 176.600 0.165 0.000 0.992 221 E CA 0.996 57.469 56.400 0.122 0.000 0.804 221 E CB -0.068 29.741 29.700 0.181 0.000 0.741 221 E HN 0.103 nan 8.360 nan 0.000 0.458 222 L N 1.104 122.374 121.223 0.078 0.000 2.093 222 L HA -0.165 4.141 4.340 -0.056 0.000 0.208 222 L C 2.173 178.901 176.870 -0.237 0.000 1.085 222 L CA 1.664 56.356 54.840 -0.247 0.000 0.755 222 L CB -0.266 41.573 42.059 -0.367 0.000 0.904 222 L HN 0.142 nan 8.230 nan 0.000 0.435 223 Q N -0.552 119.082 119.800 -0.277 0.000 2.119 223 Q HA -0.252 4.054 4.340 -0.056 0.000 0.201 223 Q C 2.209 178.133 176.000 -0.127 0.000 0.972 223 Q CA 1.696 57.350 55.803 -0.249 0.000 0.847 223 Q CB -0.195 28.347 28.738 -0.327 0.000 0.903 223 Q HN 0.516 nan 8.270 nan 0.000 0.433 224 K N 0.933 121.285 120.400 -0.081 0.000 2.057 224 K HA -0.110 4.176 4.320 -0.056 0.000 0.207 224 K C 1.586 178.177 176.600 -0.014 0.000 1.049 224 K CA 0.983 57.251 56.287 -0.032 0.000 0.931 224 K CB 0.115 32.613 32.500 -0.003 0.000 0.714 224 K HN 0.164 nan 8.250 nan 0.000 0.440 225 L N -0.047 121.181 121.223 0.009 0.000 2.640 225 L HA 0.163 4.470 4.340 -0.056 0.000 0.230 225 L C 0.860 177.711 176.870 -0.031 0.000 1.123 225 L CA -0.089 54.767 54.840 0.026 0.000 0.900 225 L CB 0.353 42.495 42.059 0.139 0.000 1.146 225 L HN 0.158 nan 8.230 nan 0.000 0.484 226 S N 0.060 115.710 115.700 -0.082 0.000 1.552 226 S HA -0.257 4.179 4.470 -0.056 0.000 0.237 226 S C 0.346 174.857 174.600 -0.148 0.000 0.756 226 S CA 2.222 60.362 58.200 -0.100 0.000 1.349 226 S CB -0.665 62.492 63.200 -0.072 0.000 1.675 226 S HN 0.711 nan 8.310 nan 0.000 0.517 227 K N 0.053 120.370 120.400 -0.139 0.000 2.575 227 K HA 0.677 4.964 4.320 -0.056 0.000 0.279 227 K C -1.497 175.092 176.600 -0.019 0.000 0.969 227 K CA -0.956 55.227 56.287 -0.173 0.000 0.868 227 K CB 0.919 33.390 32.500 -0.049 0.000 1.457 227 K HN 0.096 nan 8.250 nan 0.000 0.426 228 F N 1.473 121.454 119.950 0.051 0.000 2.399 228 F HA 0.245 4.730 4.527 -0.071 0.000 0.328 228 F C 0.705 176.523 175.800 0.028 0.000 1.084 228 F CA -0.891 57.107 58.000 -0.003 0.000 1.053 228 F CB 0.766 39.731 39.000 -0.057 0.000 1.209 228 F HN 0.724 nan 8.300 nan 0.000 0.502 229 D N -0.456 120.056 120.400 0.187 0.000 2.447 229 D HA 0.136 4.743 4.640 -0.056 0.000 0.265 229 D C 0.638 177.006 176.300 0.114 0.000 1.250 229 D CA -0.320 53.747 54.000 0.112 0.000 1.046 229 D CB 0.428 41.244 40.800 0.026 0.000 1.095 229 D HN 0.601 nan 8.370 nan 0.000 0.555 230 E N -1.088 119.167 120.200 0.091 0.000 2.077 230 E HA -0.254 4.063 4.350 -0.056 0.000 0.193 230 E C 1.810 178.307 176.600 -0.173 0.000 0.989 230 E CA 0.864 57.291 56.400 0.045 0.000 0.800 230 E CB -0.090 29.619 29.700 0.015 0.000 0.746 230 E HN 0.594 nan 8.360 nan 0.000 0.452 231 Q N 1.054 120.747 119.800 -0.177 0.000 2.020 231 Q HA -0.244 4.062 4.340 -0.056 0.000 0.202 231 Q C 2.307 178.143 176.000 -0.273 0.000 0.982 231 Q CA 1.536 57.200 55.803 -0.231 0.000 0.838 231 Q CB 0.012 28.639 28.738 -0.186 0.000 0.899 231 Q HN -0.046 nan 8.270 nan 0.000 0.423 232 R N 0.049 120.364 120.500 -0.309 0.000 2.080 232 R HA -0.118 4.189 4.340 -0.056 0.000 0.236 232 R C 2.125 178.070 176.300 -0.591 0.000 1.137 232 R CA 2.591 58.335 56.100 -0.593 0.000 0.943 232 R CB -1.055 28.857 30.300 -0.647 0.000 0.846 232 R HN 0.288 nan 8.270 nan 0.000 0.431 233 T N 0.478 114.932 114.554 -0.167 0.000 2.622 233 T HA -0.169 4.148 4.350 -0.056 0.000 0.266 233 T C 1.809 176.627 174.700 0.196 0.000 1.047 233 T CA 1.891 64.111 62.100 0.199 0.000 1.159 233 T CB -0.736 68.420 68.868 0.480 0.000 0.863 233 T HN 0.467 nan 8.240 nan 0.000 0.422 234 A N 1.128 123.950 122.820 0.003 0.000 1.940 234 A HA -0.152 4.135 4.320 -0.056 0.000 0.219 234 A C 2.551 180.123 177.584 -0.021 0.000 1.176 234 A CA 2.198 54.186 52.037 -0.081 0.000 0.631 234 A CB -1.247 17.459 19.000 -0.490 0.000 0.814 234 A HN 0.509 nan 8.150 nan 0.000 0.446 235 T N -1.196 113.296 114.554 -0.104 0.000 2.777 235 T HA -0.110 4.207 4.350 -0.056 0.000 0.266 235 T C 1.781 176.541 174.700 0.100 0.000 1.040 235 T CA 1.529 63.590 62.100 -0.065 0.000 1.141 235 T CB -0.398 68.361 68.868 -0.182 0.000 0.868 235 T HN 0.499 nan 8.240 nan 0.000 0.444 236 Y N 1.182 121.482 120.300 0.001 0.000 2.181 236 Y HA -0.009 4.526 4.550 -0.025 0.000 0.288 236 Y C 2.431 178.417 175.900 0.143 0.000 1.146 236 Y CA -0.456 57.673 58.100 0.050 0.000 1.164 236 Y CB -0.877 37.598 38.460 0.024 0.000 0.982 236 Y HN 0.149 nan 8.280 nan 0.000 0.515 237 I N -0.563 120.227 120.570 0.366 0.000 2.264 237 I HA -0.277 3.859 4.170 -0.056 0.000 0.248 237 I C 2.203 178.425 176.117 0.174 0.000 1.111 237 I CA 1.571 63.031 61.300 0.266 0.000 1.382 237 I CB -1.648 36.514 38.000 0.270 0.000 1.060 237 I HN 0.179 nan 8.210 nan 0.000 0.418 238 T N 0.358 115.002 114.554 0.150 0.000 2.746 238 T HA -0.174 4.143 4.350 -0.056 0.000 0.267 238 T C 1.839 176.605 174.700 0.109 0.000 1.039 238 T CA 1.352 63.518 62.100 0.111 0.000 1.142 238 T CB -0.104 68.812 68.868 0.079 0.000 0.866 238 T HN 0.363 nan 8.240 nan 0.000 0.444 239 E N 0.493 120.768 120.200 0.126 0.000 2.085 239 E HA -0.081 4.236 4.350 -0.056 0.000 0.194 239 E C 2.186 178.832 176.600 0.076 0.000 0.994 239 E CA 0.930 57.401 56.400 0.117 0.000 0.801 239 E CB -0.221 29.556 29.700 0.129 0.000 0.743 239 E HN 0.400 nan 8.360 nan 0.000 0.453 240 L N 0.223 121.492 121.223 0.076 0.000 2.027 240 L HA -0.175 4.132 4.340 -0.056 0.000 0.206 240 L C 2.581 179.460 176.870 0.014 0.000 1.074 240 L CA 1.036 55.892 54.840 0.026 0.000 0.745 240 L CB -0.493 41.589 42.059 0.040 0.000 0.898 240 L HN 0.166 nan 8.230 nan 0.000 0.433 241 A N 0.234 123.083 122.820 0.048 0.000 1.908 241 A HA -0.260 4.026 4.320 -0.056 0.000 0.218 241 A C 2.007 179.618 177.584 0.045 0.000 1.181 241 A CA 2.264 54.329 52.037 0.047 0.000 0.627 241 A CB -0.919 18.121 19.000 0.067 0.000 0.818 241 A HN 0.545 nan 8.150 nan 0.000 0.445 242 N N -0.175 118.558 118.700 0.056 0.000 2.120 242 N HA -0.093 4.613 4.740 -0.056 0.000 0.188 242 N C 1.986 177.466 175.510 -0.051 0.000 1.024 242 N CA 0.992 54.092 53.050 0.082 0.000 0.852 242 N CB -0.226 38.361 38.487 0.166 0.000 1.003 242 N HN 0.516 nan 8.380 nan 0.000 0.424 243 A N 1.233 123.898 122.820 -0.258 0.000 1.898 243 A HA -0.048 4.239 4.320 -0.056 0.000 0.216 243 A C 2.130 179.644 177.584 -0.117 0.000 1.181 243 A CA 0.911 52.599 52.037 -0.583 0.000 0.620 243 A CB -0.610 18.134 19.000 -0.427 0.000 0.819 243 A HN 0.155 nan 8.150 nan 0.000 0.442 244 L N -0.802 120.430 121.223 0.016 0.000 2.093 244 L HA -0.125 4.182 4.340 -0.056 0.000 0.208 244 L C 2.868 179.834 176.870 0.159 0.000 1.085 244 L CA 1.355 56.277 54.840 0.136 0.000 0.755 244 L CB -0.449 41.662 42.059 0.087 0.000 0.904 244 L HN 0.482 nan 8.230 nan 0.000 0.435 245 S N -0.549 115.218 115.700 0.112 0.000 2.368 245 S HA -0.257 4.180 4.470 -0.056 0.000 0.225 245 S C 2.090 176.809 174.600 0.199 0.000 1.030 245 S CA 1.311 59.590 58.200 0.131 0.000 0.999 245 S CB -0.339 62.924 63.200 0.105 0.000 0.844 245 S HN 0.526 nan 8.310 nan 0.000 0.459 246 Y N 1.250 121.576 120.300 0.044 0.000 2.181 246 Y HA -0.118 4.398 4.550 -0.056 0.000 0.288 246 Y C 2.444 178.367 175.900 0.038 0.000 1.146 246 Y CA 1.336 59.469 58.100 0.056 0.000 1.164 246 Y CB -1.048 37.453 38.460 0.068 0.000 0.982 246 Y HN 0.379 nan 8.280 nan 0.000 0.515 247 C N -0.054 119.419 119.300 0.288 0.000 2.435 247 C HA -0.117 4.310 4.460 -0.056 0.000 0.279 247 C C 2.560 177.595 174.990 0.076 0.000 1.321 247 C CA 1.446 60.537 59.018 0.123 0.000 1.752 247 C CB -1.630 26.220 27.740 0.183 0.000 1.959 247 C HN 0.750 nan 8.230 nan 0.000 0.500 248 H N 1.808 120.908 119.070 0.051 0.000 2.352 248 H HA -0.127 4.395 4.556 -0.058 0.000 0.299 248 H C 2.310 177.629 175.328 -0.015 0.000 1.097 248 H CA 2.149 58.223 56.048 0.044 0.000 1.311 248 H CB -0.080 29.720 29.762 0.064 0.000 1.377 248 H HN 0.531 nan 8.280 nan 0.000 0.504 249 S N -0.811 114.883 115.700 -0.010 0.000 2.603 249 S HA -0.005 4.432 4.470 -0.056 0.000 0.229 249 S C 1.164 175.659 174.600 -0.174 0.000 0.972 249 S CA 0.379 58.519 58.200 -0.099 0.000 0.935 249 S CB 0.069 63.221 63.200 -0.080 0.000 0.769 249 S HN 0.290 nan 8.310 nan 0.000 0.536 250 K N 0.841 121.124 120.400 -0.196 0.000 2.478 250 K HA 0.307 4.593 4.320 -0.056 0.000 0.205 250 K C -0.038 176.497 176.600 -0.109 0.000 1.033 250 K CA -0.300 55.879 56.287 -0.180 0.000 1.091 250 K CB 0.220 32.570 32.500 -0.251 0.000 0.844 250 K HN 0.336 nan 8.250 nan 0.000 0.507 251 R N 0.108 120.536 120.500 -0.121 0.000 3.758 251 R HA -0.130 4.177 4.340 -0.056 0.000 0.299 251 R C -0.456 175.833 176.300 -0.018 0.000 1.182 251 R CA 0.429 56.472 56.100 -0.095 0.000 0.809 251 R CB -2.176 28.081 30.300 -0.071 0.000 1.249 251 R HN -0.081 nan 8.270 nan 0.000 0.497 252 V N 2.053 121.978 119.914 0.018 0.000 2.435 252 V HA 0.448 4.535 4.120 -0.056 0.000 0.290 252 V C 0.574 176.807 176.094 0.232 0.000 1.030 252 V CA -0.600 61.765 62.300 0.109 0.000 0.881 252 V CB 1.869 33.720 31.823 0.046 0.000 0.983 252 V HN 0.065 nan 8.190 nan 0.000 0.445 253 I N 3.602 124.341 120.570 0.280 0.000 2.863 253 I HA 0.546 4.683 4.170 -0.056 0.000 0.311 253 I C -0.220 176.123 176.117 0.377 0.000 1.026 253 I CA -0.566 60.922 61.300 0.313 0.000 1.077 253 I CB 1.811 39.929 38.000 0.197 0.000 1.262 253 I HN 0.615 nan 8.210 nan 0.000 0.461 254 H N 3.603 122.787 119.070 0.191 0.000 2.622 254 H HA 0.523 5.032 4.556 -0.080 0.000 0.363 254 H C -0.361 174.935 175.328 -0.055 0.000 1.151 254 H CA -0.427 55.603 56.048 -0.030 0.000 1.184 254 H CB 2.265 31.934 29.762 -0.154 0.000 1.643 254 H HN 0.531 nan 8.280 nan 0.000 0.531 255 R N 0.793 121.064 120.500 -0.381 0.000 2.502 255 R HA 0.101 4.407 4.340 -0.056 0.000 0.188 255 R C 0.218 176.573 176.300 0.093 0.000 1.063 255 R CA -0.467 55.562 56.100 -0.120 0.000 1.174 255 R CB -0.096 30.079 30.300 -0.209 0.000 1.531 255 R HN 0.686 nan 8.270 nan 0.000 0.525 256 D N 0.697 121.117 120.400 0.033 0.000 2.368 256 D HA 0.074 4.681 4.640 -0.056 0.000 0.240 256 D C -0.213 176.159 176.300 0.119 0.000 1.169 256 D CA 0.234 54.282 54.000 0.079 0.000 0.906 256 D CB 0.802 41.622 40.800 0.033 0.000 1.187 256 D HN 0.228 nan 8.370 nan 0.000 0.435 257 I N 0.019 120.632 120.570 0.071 0.000 2.466 257 I HA 0.245 4.381 4.170 -0.056 0.000 0.289 257 I C 0.150 176.266 176.117 -0.002 0.000 1.026 257 I CA -0.886 60.428 61.300 0.022 0.000 1.078 257 I CB 1.786 39.740 38.000 -0.075 0.000 1.249 257 I HN 0.083 nan 8.210 nan 0.000 0.429 258 K N 6.225 126.621 120.400 -0.005 0.000 2.203 258 K HA 0.423 4.709 4.320 -0.056 0.000 0.251 258 K C -2.023 174.583 176.600 0.010 0.000 0.944 258 K CA -1.635 54.640 56.287 -0.020 0.000 0.829 258 K CB 1.942 34.413 32.500 -0.048 0.000 1.125 258 K HN 0.141 nan 8.250 nan 0.000 0.430 259 P HA -0.158 nan 4.420 nan 0.000 0.218 259 P C 0.278 177.663 177.300 0.140 0.000 1.148 259 P CA 1.246 64.457 63.100 0.184 0.000 0.822 259 P CB 0.310 32.209 31.700 0.332 0.000 0.784 260 E N -0.838 119.367 120.200 0.008 0.000 2.265 260 E HA -0.110 4.206 4.350 -0.056 0.000 0.196 260 E C 1.020 177.637 176.600 0.030 0.000 0.996 260 E CA 0.853 57.255 56.400 0.003 0.000 0.832 260 E CB -0.780 28.846 29.700 -0.123 0.000 0.756 260 E HN 0.298 nan 8.360 nan 0.000 0.491 261 N N -0.064 118.647 118.700 0.019 0.000 2.235 261 N HA 0.108 4.815 4.740 -0.056 0.000 0.209 261 N C -0.583 174.929 175.510 0.002 0.000 1.122 261 N CA 0.118 53.177 53.050 0.015 0.000 0.845 261 N CB 0.636 39.127 38.487 0.006 0.000 1.004 261 N HN 0.135 nan 8.380 nan 0.000 0.499 262 L N 1.376 122.608 121.223 0.015 0.000 2.287 262 L HA 0.477 4.784 4.340 -0.056 0.000 0.287 262 L C -0.110 176.741 176.870 -0.031 0.000 1.022 262 L CA -0.455 54.375 54.840 -0.018 0.000 0.814 262 L CB 1.524 43.580 42.059 -0.005 0.000 1.217 262 L HN -0.214 nan 8.230 nan 0.000 0.420 263 L N 3.895 125.085 121.223 -0.054 0.000 2.332 263 L HA 0.607 4.913 4.340 -0.056 0.000 0.269 263 L C -0.532 176.277 176.870 -0.102 0.000 1.016 263 L CA -0.747 54.056 54.840 -0.062 0.000 0.809 263 L CB 2.022 44.051 42.059 -0.049 0.000 1.280 263 L HN 0.438 nan 8.230 nan 0.000 0.447 264 L N 0.517 121.678 121.223 -0.104 0.000 2.341 264 L HA 0.577 4.884 4.340 -0.056 0.000 0.278 264 L C 0.461 177.267 176.870 -0.106 0.000 1.005 264 L CA -0.455 54.320 54.840 -0.109 0.000 0.818 264 L CB 1.764 43.765 42.059 -0.095 0.000 1.259 264 L HN 0.635 nan 8.230 nan 0.000 0.418 265 G N 0.105 108.856 108.800 -0.081 0.000 2.588 265 G HA2 0.244 4.170 3.960 -0.056 0.000 0.281 265 G HA3 0.244 4.170 3.960 -0.056 0.000 0.281 265 G C 0.994 175.855 174.900 -0.066 0.000 1.236 265 G CA 0.202 45.256 45.100 -0.076 0.000 0.969 265 G HN 0.728 nan 8.290 nan 0.000 0.504 266 S N -0.998 114.670 115.700 -0.054 0.000 2.419 266 S HA -0.052 4.384 4.470 -0.056 0.000 0.235 266 S C 2.013 176.601 174.600 -0.019 0.000 1.019 266 S CA 1.482 59.662 58.200 -0.033 0.000 0.982 266 S CB -0.178 63.018 63.200 -0.007 0.000 0.789 266 S HN 1.053 nan 8.310 nan 0.000 0.490 267 A N 0.279 123.091 122.820 -0.013 0.000 2.307 267 A HA 0.623 4.910 4.320 -0.056 0.000 0.218 267 A C 1.618 179.195 177.584 -0.011 0.000 1.228 267 A CA 0.357 52.388 52.037 -0.010 0.000 0.857 267 A CB -0.973 18.025 19.000 -0.004 0.000 0.897 267 A HN 1.513 nan 8.150 nan 0.000 0.495 268 G N -0.670 108.121 108.800 -0.014 0.000 2.159 268 G HA2 -0.206 3.721 3.960 -0.056 0.000 0.256 268 G HA3 -0.206 3.721 3.960 -0.056 0.000 0.256 268 G C -0.106 174.818 174.900 0.040 0.000 0.977 268 G CA 0.204 45.306 45.100 0.003 0.000 0.652 268 G HN 0.496 nan 8.290 nan 0.000 0.531 269 E N 0.178 120.387 120.200 0.015 0.000 2.360 269 E HA 0.342 4.659 4.350 -0.056 0.000 0.269 269 E C 0.985 177.565 176.600 -0.034 0.000 1.022 269 E CA -0.416 55.999 56.400 0.024 0.000 0.887 269 E CB 1.562 31.270 29.700 0.014 0.000 0.990 269 E HN 0.617 nan 8.360 nan 0.000 0.426 270 L N 2.166 123.346 121.223 -0.073 0.000 2.395 270 L HA 0.252 4.559 4.340 -0.056 0.000 0.269 270 L C -0.464 176.354 176.870 -0.087 0.000 1.133 270 L CA -0.284 54.443 54.840 -0.188 0.000 0.812 270 L CB 0.519 42.353 42.059 -0.375 0.000 1.125 270 L HN 0.217 nan 8.230 nan 0.000 0.452 271 K N 6.572 126.920 120.400 -0.088 0.000 2.545 271 K HA 0.416 4.703 4.320 -0.056 0.000 0.252 271 K C -0.942 175.628 176.600 -0.051 0.000 0.948 271 K CA -0.511 55.748 56.287 -0.048 0.000 0.827 271 K CB 2.142 34.617 32.500 -0.042 0.000 1.128 271 K HN 0.657 nan 8.250 nan 0.000 0.429 272 I N 2.271 122.819 120.570 -0.037 0.000 2.581 272 I HA -0.077 4.060 4.170 -0.056 0.000 0.285 272 I C 1.071 177.151 176.117 -0.061 0.000 1.129 272 I CA 0.410 61.677 61.300 -0.054 0.000 1.397 272 I CB 0.717 38.696 38.000 -0.036 0.000 1.399 272 I HN 0.736 nan 8.210 nan 0.000 0.537 273 A N 4.696 127.468 122.820 -0.081 0.000 2.508 273 A HA 0.154 4.440 4.320 -0.056 0.000 0.250 273 A C 0.310 177.828 177.584 -0.111 0.000 1.208 273 A CA -0.398 51.574 52.037 -0.108 0.000 0.960 273 A CB -0.278 18.709 19.000 -0.022 0.000 1.099 273 A HN 0.768 nan 8.150 nan 0.000 0.542 274 D N -1.784 118.561 120.400 -0.092 0.000 2.414 274 D HA 0.342 4.949 4.640 -0.056 0.000 0.251 274 D C -0.249 175.962 176.300 -0.148 0.000 1.252 274 D CA -0.367 53.629 54.000 -0.007 0.000 0.999 274 D CB 0.125 40.911 40.800 -0.024 0.000 1.093 274 D HN 0.012 nan 8.370 nan 0.000 0.515 275 F N -1.375 118.498 119.950 -0.129 0.000 2.805 275 F HA 0.378 4.885 4.527 -0.032 0.000 0.317 275 F C 1.564 177.132 175.800 -0.386 0.000 1.146 275 F CA -0.839 57.080 58.000 -0.135 0.000 1.265 275 F CB 0.699 39.702 39.000 0.005 0.000 0.992 275 F HN 0.532 nan 8.300 nan 0.000 0.511 276 G N 0.325 108.791 108.800 -0.557 0.000 3.100 276 G HA2 -0.015 3.912 3.960 -0.056 0.000 0.246 276 G HA3 -0.015 3.912 3.960 -0.056 0.000 0.246 276 G C -0.423 173.935 174.900 -0.904 0.000 0.898 276 G CA -0.141 44.525 45.100 -0.724 0.000 1.934 276 G HN 0.308 nan 8.290 nan 0.000 0.600 277 W N 0.044 121.269 121.300 -0.125 0.000 2.578 277 W HA 0.642 5.315 4.660 0.022 0.000 0.353 277 W C 0.495 176.996 176.519 -0.029 0.000 1.088 277 W CA -0.656 56.658 57.345 -0.051 0.000 1.235 277 W CB 1.779 31.256 29.460 0.030 0.000 1.362 277 W HN 0.338 nan 8.180 nan 0.000 0.592 278 S N -0.714 115.146 115.700 0.267 0.000 2.587 278 S HA 0.759 5.196 4.470 -0.056 0.000 0.269 278 S C -1.389 173.293 174.600 0.137 0.000 1.154 278 S CA -1.046 57.242 58.200 0.147 0.000 0.824 278 S CB 1.014 64.260 63.200 0.076 0.000 1.118 278 S HN 0.276 nan 8.310 nan 0.000 0.462 293 L N 1.731 122.937 121.223 -0.029 0.000 2.089 293 L HA -0.144 4.162 4.340 -0.056 0.000 0.213 293 L C 2.383 179.173 176.870 -0.133 0.000 1.079 293 L CA 2.115 56.920 54.840 -0.058 0.000 0.758 293 L CB -0.961 41.063 42.059 -0.058 0.000 0.891 293 L HN 0.607 nan 8.230 nan 0.000 0.433 294 D N -0.458 119.785 120.400 -0.262 0.000 2.203 294 D HA -0.224 4.382 4.640 -0.056 0.000 0.199 294 D C 1.626 177.552 176.300 -0.623 0.000 0.997 294 D CA 1.758 55.458 54.000 -0.501 0.000 0.863 294 D CB -0.060 40.301 40.800 -0.732 0.000 0.928 294 D HN 0.488 nan 8.370 nan 0.000 0.458 295 Y N -0.022 120.271 120.300 -0.010 0.000 2.458 295 Y HA 0.262 4.778 4.550 -0.056 0.000 0.256 295 Y C 0.978 176.871 175.900 -0.013 0.000 1.159 295 Y CA -0.235 57.858 58.100 -0.011 0.000 1.261 295 Y CB 0.174 38.628 38.460 -0.011 0.000 1.119 295 Y HN -0.193 nan 8.280 nan 0.000 0.524 296 L N 4.131 125.384 121.223 0.050 0.000 2.349 296 L HA 0.270 4.576 4.340 -0.056 0.000 0.275 296 L C -1.975 174.898 176.870 0.006 0.000 1.115 296 L CA -1.899 52.959 54.840 0.030 0.000 0.820 296 L CB 0.579 42.645 42.059 0.011 0.000 1.135 296 L HN -0.069 nan 8.230 nan 0.000 0.445 297 P HA 0.287 nan 4.420 nan 0.000 0.278 297 P C -2.416 174.879 177.300 -0.009 0.000 1.258 297 P CA -1.783 61.316 63.100 -0.003 0.000 0.811 297 P CB 0.735 32.434 31.700 -0.002 0.000 1.063 298 P HA -0.253 nan 4.420 nan 0.000 0.217 298 P C 1.650 178.943 177.300 -0.011 0.000 1.162 298 P CA 1.928 65.024 63.100 -0.008 0.000 0.901 298 P CB -0.197 31.500 31.700 -0.006 0.000 0.793 299 E N -0.521 119.668 120.200 -0.017 0.000 2.130 299 E HA -0.220 4.096 4.350 -0.056 0.000 0.196 299 E C 1.871 178.452 176.600 -0.031 0.000 0.998 299 E CA 1.531 57.914 56.400 -0.029 0.000 0.806 299 E CB -1.238 28.439 29.700 -0.038 0.000 0.738 299 E HN 0.323 nan 8.360 nan 0.000 0.459 300 M N -0.085 119.501 119.600 -0.022 0.000 2.514 300 M HA 0.155 4.602 4.480 -0.056 0.000 0.258 300 M C 2.286 178.576 176.300 -0.016 0.000 1.119 300 M CA 0.471 55.759 55.300 -0.019 0.000 1.111 300 M CB 0.217 32.810 32.600 -0.011 0.000 1.390 300 M HN 0.117 nan 8.290 nan 0.000 0.475 301 I N -0.049 120.513 120.570 -0.014 0.000 2.729 301 I HA -0.125 4.011 4.170 -0.056 0.000 0.256 301 I C 1.583 177.696 176.117 -0.007 0.000 1.115 301 I CA 0.809 62.102 61.300 -0.011 0.000 1.446 301 I CB 0.170 38.163 38.000 -0.011 0.000 1.176 301 I HN 0.183 nan 8.210 nan 0.000 0.446 302 E N 0.754 120.952 120.200 -0.003 0.000 2.333 302 E HA -0.193 4.123 4.350 -0.056 0.000 0.200 302 E C 1.924 178.518 176.600 -0.009 0.000 1.010 302 E CA 0.934 57.339 56.400 0.009 0.000 0.841 302 E CB -0.247 29.454 29.700 0.003 0.000 0.757 302 E HN 0.695 nan 8.360 nan 0.000 0.508 303 G N 2.164 110.948 108.800 -0.027 0.000 2.404 303 G HA2 -0.282 3.644 3.960 -0.056 0.000 0.214 303 G HA3 -0.282 3.644 3.960 -0.056 0.000 0.214 303 G C 1.536 176.423 174.900 -0.021 0.000 1.189 303 G CA 0.585 45.662 45.100 -0.038 0.000 0.789 303 G HN 0.248 nan 8.290 nan 0.000 0.533 304 R N 0.206 120.697 120.500 -0.015 0.000 2.307 304 R HA 0.192 4.498 4.340 -0.056 0.000 0.199 304 R C 1.202 177.497 176.300 -0.010 0.000 1.000 304 R CA 0.359 56.452 56.100 -0.012 0.000 1.023 304 R CB -0.562 29.729 30.300 -0.015 0.000 0.908 304 R HN 0.545 nan 8.270 nan 0.000 0.473 305 M N -1.660 117.940 119.600 -0.001 0.000 2.762 305 M HA 0.346 4.792 4.480 -0.056 0.000 0.306 305 M C -0.588 175.744 176.300 0.054 0.000 1.223 305 M CA -0.658 54.632 55.300 -0.018 0.000 0.896 305 M CB 1.113 33.691 32.600 -0.037 0.000 1.684 305 M HN -0.007 nan 8.290 nan 0.000 0.491 306 H N 0.720 119.794 119.070 0.007 0.000 2.690 306 H HA -0.153 4.369 4.556 -0.058 0.000 0.309 306 H C -0.065 175.273 175.328 0.016 0.000 1.138 306 H CA 1.080 57.138 56.048 0.016 0.000 1.142 306 H CB -1.526 28.240 29.762 0.007 0.000 1.410 306 H HN 0.825 nan 8.280 nan 0.000 0.409 307 D N 0.750 121.206 120.400 0.094 0.000 2.178 307 D HA -0.114 4.492 4.640 -0.056 0.000 0.201 307 D C 1.393 177.754 176.300 0.102 0.000 0.980 307 D CA 0.933 54.976 54.000 0.072 0.000 0.842 307 D CB 0.016 40.844 40.800 0.048 0.000 0.948 307 D HN 0.670 nan 8.370 nan 0.000 0.472 308 E N 0.257 120.535 120.200 0.131 0.000 2.505 308 E HA -0.057 4.260 4.350 -0.056 0.000 0.197 308 E C 1.171 177.854 176.600 0.140 0.000 1.111 308 E CA 0.347 56.844 56.400 0.162 0.000 0.887 308 E CB 0.268 30.093 29.700 0.209 0.000 0.913 308 E HN 0.021 nan 8.360 nan 0.000 0.517 309 K N -0.345 120.131 120.400 0.127 0.000 2.402 309 K HA 0.110 4.397 4.320 -0.056 0.000 0.203 309 K C 1.567 178.225 176.600 0.098 0.000 1.077 309 K CA 0.086 56.435 56.287 0.102 0.000 1.051 309 K CB 0.736 33.285 32.500 0.082 0.000 0.907 309 K HN -0.012 nan 8.250 nan 0.000 0.554 310 V N 2.534 122.500 119.914 0.086 0.000 2.343 310 V HA -0.261 3.826 4.120 -0.056 0.000 0.247 310 V C 1.477 177.653 176.094 0.136 0.000 1.051 310 V CA 2.417 64.764 62.300 0.079 0.000 1.036 310 V CB -0.568 31.276 31.823 0.036 0.000 0.654 310 V HN 0.322 nan 8.190 nan 0.000 0.451 311 D N 0.468 120.943 120.400 0.125 0.000 2.218 311 D HA -0.175 4.431 4.640 -0.056 0.000 0.204 311 D C 1.935 178.288 176.300 0.089 0.000 0.976 311 D CA 0.999 55.064 54.000 0.108 0.000 0.853 311 D CB -0.577 40.278 40.800 0.092 0.000 0.939 311 D HN 0.391 nan 8.370 nan 0.000 0.481 312 L N -0.457 120.826 121.223 0.100 0.000 2.083 312 L HA -0.087 4.220 4.340 -0.056 0.000 0.209 312 L C 2.470 179.395 176.870 0.092 0.000 1.083 312 L CA 0.940 55.827 54.840 0.078 0.000 0.752 312 L CB -0.444 41.662 42.059 0.079 0.000 0.899 312 L HN 0.271 nan 8.230 nan 0.000 0.433 313 W N 0.712 121.990 121.300 -0.037 0.000 2.381 313 W HA -0.177 4.440 4.660 -0.072 0.000 0.301 313 W C 2.371 178.852 176.519 -0.063 0.000 1.205 313 W CA 1.665 58.977 57.345 -0.054 0.000 1.285 313 W CB -0.213 29.204 29.460 -0.071 0.000 1.133 313 W HN 0.093 nan 8.180 nan 0.000 0.521 314 S N 1.537 117.340 115.700 0.171 0.000 2.368 314 S HA -0.190 4.246 4.470 -0.056 0.000 0.225 314 S C 1.993 176.531 174.600 -0.104 0.000 1.030 314 S CA 1.644 59.868 58.200 0.041 0.000 0.999 314 S CB -0.683 62.561 63.200 0.074 0.000 0.844 314 S HN 0.254 nan 8.310 nan 0.000 0.459 315 L N 0.818 121.995 121.223 -0.077 0.000 2.042 315 L HA -0.119 4.188 4.340 -0.056 0.000 0.210 315 L C 2.759 179.525 176.870 -0.173 0.000 1.076 315 L CA 1.323 56.106 54.840 -0.094 0.000 0.749 315 L CB -1.188 40.850 42.059 -0.034 0.000 0.893 315 L HN 0.428 nan 8.230 nan 0.000 0.432 316 G N -0.531 108.126 108.800 -0.239 0.000 2.418 316 G HA2 -0.187 3.740 3.960 -0.056 0.000 0.217 316 G HA3 -0.187 3.740 3.960 -0.056 0.000 0.217 316 G C 1.588 176.237 174.900 -0.418 0.000 1.158 316 G CA 0.884 45.781 45.100 -0.338 0.000 0.771 316 G HN 0.202 nan 8.290 nan 0.000 0.545 317 V N 0.815 120.441 119.914 -0.479 0.000 2.358 317 V HA -0.063 4.024 4.120 -0.056 0.000 0.246 317 V C 2.894 178.791 176.094 -0.329 0.000 1.047 317 V CA 1.230 63.273 62.300 -0.429 0.000 1.035 317 V CB -0.364 31.266 31.823 -0.321 0.000 0.658 317 V HN 0.329 nan 8.190 nan 0.000 0.452 318 L N -0.703 120.302 121.223 -0.364 0.000 2.046 318 L HA -0.240 4.066 4.340 -0.056 0.000 0.208 318 L C 2.694 179.112 176.870 -0.753 0.000 1.077 318 L CA 1.726 56.180 54.840 -0.643 0.000 0.747 318 L CB -0.726 40.971 42.059 -0.604 0.000 0.896 318 L HN 0.468 nan 8.230 nan 0.000 0.432 319 C N -0.796 118.294 119.300 -0.350 0.000 2.429 319 C HA -0.256 4.171 4.460 -0.056 0.000 0.277 319 C C 2.850 177.802 174.990 -0.063 0.000 1.262 319 C CA 0.761 59.712 59.018 -0.113 0.000 1.733 319 C CB -0.655 27.041 27.740 -0.074 0.000 2.010 319 C HN 0.589 nan 8.230 nan 0.000 0.483 320 Y N 1.484 121.629 120.300 -0.259 0.000 2.163 320 Y HA -0.130 4.383 4.550 -0.061 0.000 0.288 320 Y C 2.453 178.260 175.900 -0.155 0.000 1.136 320 Y CA 2.438 60.403 58.100 -0.224 0.000 1.147 320 Y CB -0.665 37.554 38.460 -0.401 0.000 0.987 320 Y HN 0.489 nan 8.280 nan 0.000 0.509 321 E N -0.757 119.477 120.200 0.057 0.000 2.106 321 E HA -0.182 4.134 4.350 -0.056 0.000 0.192 321 E C 1.903 178.558 176.600 0.092 0.000 0.984 321 E CA 1.245 57.675 56.400 0.051 0.000 0.806 321 E CB -0.300 29.395 29.700 -0.009 0.000 0.750 321 E HN 0.426 nan 8.360 nan 0.000 0.458 322 F N 0.721 120.687 119.950 0.028 0.000 2.171 322 F HA -0.115 4.361 4.527 -0.085 0.000 0.300 322 F C 2.102 177.907 175.800 0.008 0.000 1.090 322 F CA 0.865 58.879 58.000 0.024 0.000 1.293 322 F CB -0.647 38.572 39.000 0.365 0.000 1.013 322 F HN 0.100 nan 8.300 nan 0.000 0.486 323 L N -1.407 119.950 121.223 0.224 0.000 2.209 323 L HA -0.068 4.239 4.340 -0.056 0.000 0.207 323 L C 2.085 179.036 176.870 0.136 0.000 1.094 323 L CA 0.452 55.393 54.840 0.168 0.000 0.790 323 L CB -0.361 41.748 42.059 0.083 0.000 0.932 323 L HN -0.094 nan 8.230 nan 0.000 0.447 324 V N -1.068 118.818 119.914 -0.047 0.000 2.949 324 V HA 0.240 4.327 4.120 -0.056 0.000 0.245 324 V C 1.635 177.769 176.094 0.068 0.000 1.086 324 V CA 1.145 63.444 62.300 -0.001 0.000 1.097 324 V CB 0.380 31.966 31.823 -0.396 0.000 0.762 324 V HN 0.617 nan 8.190 nan 0.000 0.470 325 G N 1.121 109.930 108.800 0.015 0.000 2.195 325 G HA2 -0.197 3.730 3.960 -0.056 0.000 0.224 325 G HA3 -0.197 3.730 3.960 -0.056 0.000 0.224 325 G C 0.203 175.126 174.900 0.037 0.000 0.990 325 G CA 0.250 45.348 45.100 -0.004 0.000 0.639 325 G HN 0.683 nan 8.290 nan 0.000 0.514 326 K N -0.564 119.884 120.400 0.080 0.000 2.532 326 K HA 0.651 4.937 4.320 -0.056 0.000 0.265 326 K C -3.553 173.124 176.600 0.129 0.000 0.948 326 K CA -2.170 54.176 56.287 0.098 0.000 0.842 326 K CB 2.658 35.209 32.500 0.086 0.000 1.392 326 K HN -0.024 nan 8.250 nan 0.000 0.436 327 P HA 0.055 nan 4.420 nan 0.000 0.269 327 P C -1.939 175.187 177.300 -0.290 0.000 1.209 327 P CA -1.117 61.932 63.100 -0.086 0.000 0.776 327 P CB 0.297 31.960 31.700 -0.061 0.000 0.876 328 P HA -0.071 nan 4.420 nan 0.000 0.223 328 P C 0.233 176.886 177.300 -1.079 0.000 1.151 328 P CA 1.535 63.725 63.100 -1.517 0.000 0.787 328 P CB -0.019 30.114 31.700 -2.612 0.000 0.788 329 F N -0.305 119.485 119.950 -0.268 0.000 2.654 329 F HA 0.303 4.792 4.527 -0.063 0.000 0.303 329 F C 1.032 176.777 175.800 -0.092 0.000 1.099 329 F CA -1.145 56.778 58.000 -0.128 0.000 1.270 329 F CB -0.428 38.523 39.000 -0.082 0.000 1.024 329 F HN -0.130 nan 8.300 nan 0.000 0.548 330 E N 1.973 122.169 120.200 -0.006 0.000 2.465 330 E HA 0.396 4.712 4.350 -0.056 0.000 0.260 330 E C -0.186 176.427 176.600 0.022 0.000 0.980 330 E CA 0.017 56.423 56.400 0.009 0.000 0.927 330 E CB 0.643 30.344 29.700 0.002 0.000 0.934 330 E HN 0.312 nan 8.360 nan 0.000 0.459 331 A N 4.287 127.122 122.820 0.023 0.000 2.504 331 A HA 0.322 4.609 4.320 -0.056 0.000 0.285 331 A C 0.363 177.965 177.584 0.031 0.000 1.261 331 A CA -0.683 51.372 52.037 0.030 0.000 0.741 331 A CB 1.055 20.076 19.000 0.035 0.000 1.327 331 A HN 0.774 nan 8.150 nan 0.000 0.441 332 N N -0.043 118.679 118.700 0.036 0.000 2.171 332 N HA -0.030 4.677 4.740 -0.056 0.000 0.184 332 N C 0.733 176.274 175.510 0.052 0.000 1.021 332 N CA 1.939 55.013 53.050 0.040 0.000 0.854 332 N CB -0.199 38.310 38.487 0.037 0.000 0.994 332 N HN 0.870 nan 8.380 nan 0.000 0.426 333 T N -3.419 111.173 114.554 0.062 0.000 2.940 333 T HA 0.245 4.562 4.350 -0.056 0.000 0.288 333 T C 0.871 175.645 174.700 0.124 0.000 1.045 333 T CA -0.795 61.363 62.100 0.097 0.000 1.018 333 T CB 1.528 70.455 68.868 0.099 0.000 1.151 333 T HN -0.013 nan 8.240 nan 0.000 0.529 334 Y N 1.362 121.677 120.300 0.024 0.000 2.128 334 Y HA -0.139 4.375 4.550 -0.058 0.000 0.284 334 Y C 2.654 178.615 175.900 0.102 0.000 1.154 334 Y CA 2.023 60.130 58.100 0.013 0.000 1.149 334 Y CB -0.562 37.940 38.460 0.069 0.000 0.976 334 Y HN 0.674 nan 8.280 nan 0.000 0.505 335 Q N 0.278 120.243 119.800 0.275 0.000 2.020 335 Q HA -0.184 4.123 4.340 -0.056 0.000 0.202 335 Q C 2.167 178.260 176.000 0.155 0.000 0.982 335 Q CA 2.158 58.118 55.803 0.261 0.000 0.838 335 Q CB -0.440 28.400 28.738 0.169 0.000 0.899 335 Q HN 0.542 nan 8.270 nan 0.000 0.423 336 E N -0.269 119.986 120.200 0.092 0.000 2.070 336 E HA -0.207 4.109 4.350 -0.056 0.000 0.197 336 E C 1.994 178.614 176.600 0.033 0.000 1.004 336 E CA 1.704 58.140 56.400 0.059 0.000 0.805 336 E CB -0.180 29.550 29.700 0.051 0.000 0.744 336 E HN 0.355 nan 8.360 nan 0.000 0.451 337 T N 0.241 114.775 114.554 -0.032 0.000 2.684 337 T HA -0.207 4.110 4.350 -0.056 0.000 0.267 337 T C 1.504 176.123 174.700 -0.135 0.000 1.036 337 T CA 1.416 63.456 62.100 -0.100 0.000 1.148 337 T CB -0.539 68.194 68.868 -0.225 0.000 0.863 337 T HN 0.250 nan 8.240 nan 0.000 0.436 338 Y N 1.663 121.867 120.300 -0.159 0.000 2.040 338 Y HA -0.234 4.285 4.550 -0.053 0.000 0.275 338 Y C 2.634 178.457 175.900 -0.128 0.000 1.171 338 Y CA 1.465 59.459 58.100 -0.176 0.000 1.123 338 Y CB -0.236 38.119 38.460 -0.175 0.000 0.963 338 Y HN 0.137 nan 8.280 nan 0.000 0.493 339 K N -0.190 120.271 120.400 0.103 0.000 2.074 339 K HA -0.228 4.059 4.320 -0.056 0.000 0.209 339 K C 2.087 178.701 176.600 0.024 0.000 1.048 339 K CA 1.530 57.845 56.287 0.046 0.000 0.926 339 K CB -0.229 32.299 32.500 0.046 0.000 0.713 339 K HN 0.252 nan 8.250 nan 0.000 0.444 340 R N 0.747 121.269 120.500 0.038 0.000 2.073 340 R HA -0.093 4.214 4.340 -0.056 0.000 0.234 340 R C 2.360 178.611 176.300 -0.083 0.000 1.134 340 R CA 1.335 57.494 56.100 0.099 0.000 0.952 340 R CB -0.679 29.753 30.300 0.219 0.000 0.850 340 R HN 0.298 nan 8.270 nan 0.000 0.433 341 I N 0.250 120.622 120.570 -0.330 0.000 2.202 341 I HA -0.241 3.895 4.170 -0.056 0.000 0.242 341 I C 2.685 178.575 176.117 -0.379 0.000 1.091 341 I CA 1.190 62.055 61.300 -0.724 0.000 1.368 341 I CB -0.394 37.302 38.000 -0.507 0.000 1.058 341 I HN 0.121 nan 8.210 nan 0.000 0.410 342 S N 0.781 116.373 115.700 -0.180 0.000 2.370 342 S HA -0.156 4.281 4.470 -0.056 0.000 0.226 342 S C 2.027 176.678 174.600 0.085 0.000 1.033 342 S CA 1.438 59.611 58.200 -0.045 0.000 1.011 342 S CB -0.171 63.025 63.200 -0.007 0.000 0.852 342 S HN 0.345 nan 8.310 nan 0.000 0.457 343 R N 0.206 120.730 120.500 0.040 0.000 2.310 343 R HA 0.205 4.512 4.340 -0.056 0.000 0.202 343 R C 0.334 176.708 176.300 0.123 0.000 0.933 343 R CA 0.434 56.574 56.100 0.066 0.000 1.054 343 R CB 0.073 30.397 30.300 0.040 0.000 0.985 343 R HN 0.254 nan 8.270 nan 0.000 0.489 344 V N 2.512 122.507 119.914 0.135 0.000 5.820 344 V HA -0.264 3.822 4.120 -0.056 0.000 0.300 344 V C -0.186 176.149 176.094 0.402 0.000 0.585 344 V CA 1.677 64.163 62.300 0.311 0.000 0.629 344 V CB -2.193 29.851 31.823 0.368 0.000 0.291 344 V HN 0.563 nan 8.190 nan 0.000 0.887 345 E N 1.744 122.189 120.200 0.409 0.000 2.165 345 E HA 0.765 5.082 4.350 -0.056 0.000 0.266 345 E C -0.520 176.238 176.600 0.263 0.000 0.889 345 E CA -0.841 55.679 56.400 0.200 0.000 0.756 345 E CB 1.958 31.709 29.700 0.086 0.000 1.131 345 E HN 0.723 nan 8.360 nan 0.000 0.411 346 F N -0.517 119.386 119.950 -0.079 0.000 2.713 346 F HA 0.685 5.184 4.527 -0.047 0.000 0.311 346 F C -1.352 174.246 175.800 -0.337 0.000 1.141 346 F CA -0.849 56.949 58.000 -0.337 0.000 0.939 346 F CB 1.458 39.969 39.000 -0.816 0.000 1.325 346 F HN 0.374 nan 8.300 nan 0.000 0.453 347 T N -1.090 113.347 114.554 -0.195 0.000 2.906 347 T HA 0.724 5.040 4.350 -0.056 0.000 0.295 347 T C -1.381 173.288 174.700 -0.052 0.000 1.075 347 T CA -0.629 61.351 62.100 -0.199 0.000 1.005 347 T CB 1.900 70.713 68.868 -0.091 0.000 1.136 347 T HN 0.492 nan 8.240 nan 0.000 0.498 348 F N 1.707 121.707 119.950 0.083 0.000 2.408 348 F HA 0.539 5.031 4.527 -0.058 0.000 0.344 348 F C -1.990 173.720 175.800 -0.150 0.000 1.112 348 F CA -2.093 55.903 58.000 -0.007 0.000 1.096 348 F CB 0.692 39.656 39.000 -0.061 0.000 1.129 348 F HN 0.373 nan 8.300 nan 0.000 0.486 349 P HA 0.076 nan 4.420 nan 0.000 0.272 349 P C 0.234 177.383 177.300 -0.251 0.000 1.240 349 P CA -0.100 62.866 63.100 -0.223 0.000 0.791 349 P CB 0.775 32.168 31.700 -0.511 0.000 0.978 350 D N 0.067 120.429 120.400 -0.063 0.000 2.149 350 D HA -0.147 4.460 4.640 -0.056 0.000 0.198 350 D C 1.476 177.764 176.300 -0.020 0.000 0.990 350 D CA 1.308 55.301 54.000 -0.011 0.000 0.839 350 D CB -0.526 40.317 40.800 0.072 0.000 0.948 350 D HN 0.497 nan 8.370 nan 0.000 0.460 351 F N -0.247 119.701 119.950 -0.003 0.000 2.546 351 F HA 0.071 4.563 4.527 -0.058 0.000 0.298 351 F C 0.711 176.497 175.800 -0.023 0.000 1.120 351 F CA -0.139 57.855 58.000 -0.010 0.000 1.456 351 F CB -0.967 38.029 39.000 -0.007 0.000 1.088 351 F HN -0.331 nan 8.300 nan 0.000 0.572 352 V N 3.525 123.157 119.914 -0.469 0.000 2.421 352 V HA 0.063 4.150 4.120 -0.056 0.000 0.271 352 V C 1.052 177.001 176.094 -0.243 0.000 1.031 352 V CA -0.083 62.000 62.300 -0.361 0.000 1.032 352 V CB -0.288 31.259 31.823 -0.460 0.000 1.009 352 V HN 0.542 nan 8.190 nan 0.000 0.477 353 T N 1.581 116.064 114.554 -0.120 0.000 2.680 353 T HA 0.077 4.393 4.350 -0.056 0.000 0.314 353 T C 1.075 175.648 174.700 -0.211 0.000 1.045 353 T CA 0.005 62.057 62.100 -0.081 0.000 1.025 353 T CB 0.839 69.753 68.868 0.077 0.000 1.000 353 T HN 0.622 nan 8.240 nan 0.000 0.535 354 E N 0.997 121.118 120.200 -0.131 0.000 2.051 354 E HA 0.048 4.365 4.350 -0.056 0.000 0.192 354 E C 2.373 178.865 176.600 -0.180 0.000 0.991 354 E CA 1.734 58.038 56.400 -0.159 0.000 0.799 354 E CB -1.068 28.595 29.700 -0.063 0.000 0.748 354 E HN 0.872 nan 8.360 nan 0.000 0.449 355 G N 0.221 108.984 108.800 -0.063 0.000 2.440 355 G HA2 -0.297 3.630 3.960 -0.056 0.000 0.218 355 G HA3 -0.297 3.630 3.960 -0.056 0.000 0.218 355 G C 1.645 176.157 174.900 -0.647 0.000 1.154 355 G CA 1.089 46.180 45.100 -0.014 0.000 0.767 355 G HN 0.418 nan 8.290 nan 0.000 0.552 356 A N 0.541 122.644 122.820 -1.195 0.000 1.929 356 A HA 0.075 4.362 4.320 -0.056 0.000 0.216 356 A C 2.444 179.522 177.584 -0.843 0.000 1.176 356 A CA 1.397 52.531 52.037 -1.505 0.000 0.628 356 A CB -0.300 17.934 19.000 -1.277 0.000 0.816 356 A HN 0.363 nan 8.150 nan 0.000 0.444 357 R N -0.503 119.534 120.500 -0.773 0.000 2.092 357 R HA -0.141 4.165 4.340 -0.056 0.000 0.231 357 R C 1.934 178.005 176.300 -0.382 0.000 1.119 357 R CA 1.532 57.069 56.100 -0.939 0.000 0.970 357 R CB -0.431 29.205 30.300 -1.106 0.000 0.864 357 R HN 0.680 nan 8.270 nan 0.000 0.440 358 D N 0.662 120.896 120.400 -0.277 0.000 2.084 358 D HA -0.181 4.425 4.640 -0.056 0.000 0.194 358 D C 1.803 178.063 176.300 -0.066 0.000 0.990 358 D CA 0.863 54.820 54.000 -0.071 0.000 0.826 358 D CB 0.034 40.875 40.800 0.068 0.000 0.971 358 D HN 0.010 nan 8.370 nan 0.000 0.453 359 L N 0.415 121.465 121.223 -0.288 0.000 2.017 359 L HA -0.048 4.258 4.340 -0.056 0.000 0.208 359 L C 2.141 178.888 176.870 -0.204 0.000 1.073 359 L CA 1.553 56.163 54.840 -0.384 0.000 0.745 359 L CB -0.586 41.023 42.059 -0.751 0.000 0.894 359 L HN 0.255 nan 8.230 nan 0.000 0.432 360 I N -1.187 119.266 120.570 -0.195 0.000 2.226 360 I HA -0.281 3.855 4.170 -0.056 0.000 0.245 360 I C 2.316 178.438 176.117 0.009 0.000 1.100 360 I CA 1.339 62.586 61.300 -0.087 0.000 1.374 360 I CB -0.427 37.614 38.000 0.069 0.000 1.057 360 I HN 0.207 nan 8.210 nan 0.000 0.413 361 S N 0.410 116.210 115.700 0.167 0.000 2.399 361 S HA -0.119 4.317 4.470 -0.056 0.000 0.231 361 S C 2.028 176.701 174.600 0.121 0.000 1.022 361 S CA 1.093 59.434 58.200 0.235 0.000 0.983 361 S CB -0.240 63.119 63.200 0.266 0.000 0.803 361 S HN 0.393 nan 8.310 nan 0.000 0.480 362 R N 0.516 121.057 120.500 0.068 0.000 2.115 362 R HA 0.130 4.437 4.340 -0.056 0.000 0.226 362 R C 2.010 178.337 176.300 0.044 0.000 1.100 362 R CA 0.777 56.916 56.100 0.065 0.000 0.980 362 R CB -0.324 30.020 30.300 0.073 0.000 0.875 362 R HN 0.358 nan 8.270 nan 0.000 0.445 363 L N 0.449 121.665 121.223 -0.012 0.000 2.131 363 L HA -0.021 4.286 4.340 -0.056 0.000 0.206 363 L C 1.122 177.946 176.870 -0.076 0.000 1.087 363 L CA 0.612 55.426 54.840 -0.043 0.000 0.767 363 L CB -0.015 41.977 42.059 -0.112 0.000 0.917 363 L HN 0.110 nan 8.230 nan 0.000 0.441 364 L N 1.347 122.464 121.223 -0.177 0.000 2.583 364 L HA 0.135 4.442 4.340 -0.056 0.000 0.239 364 L C -0.080 176.885 176.870 0.160 0.000 1.347 364 L CA 0.153 54.795 54.840 -0.330 0.000 1.246 364 L CB -0.548 41.164 42.059 -0.579 0.000 1.496 364 L HN 0.102 nan 8.230 nan 0.000 0.413 365 K N -0.555 120.026 120.400 0.300 0.000 2.182 365 K HA 0.185 4.471 4.320 -0.056 0.000 0.262 365 K C 0.820 177.632 176.600 0.354 0.000 0.957 365 K CA -0.781 55.690 56.287 0.307 0.000 0.842 365 K CB 1.901 34.511 32.500 0.184 0.000 1.099 365 K HN 0.123 nan 8.250 nan 0.000 0.438 366 H N 2.441 121.632 119.070 0.201 0.000 2.352 366 H HA -0.144 4.381 4.556 -0.052 0.000 0.299 366 H C -0.114 175.201 175.328 -0.022 0.000 1.097 366 H CA 1.487 57.567 56.048 0.053 0.000 1.311 366 H CB 0.464 30.234 29.762 0.013 0.000 1.377 366 H HN 0.607 nan 8.280 nan 0.000 0.504 367 N N 0.947 119.754 118.700 0.178 0.000 2.401 367 N HA 0.007 4.713 4.740 -0.056 0.000 0.255 367 N C -1.934 173.558 175.510 -0.031 0.000 1.110 367 N CA -1.529 51.558 53.050 0.062 0.000 0.949 367 N CB 1.500 40.015 38.487 0.047 0.000 1.110 367 N HN 0.039 nan 8.380 nan 0.000 0.490 368 P HA -0.191 nan 4.420 nan 0.000 0.216 368 P C 1.112 178.296 177.300 -0.193 0.000 1.150 368 P CA 1.284 64.280 63.100 -0.173 0.000 0.843 368 P CB 0.172 31.710 31.700 -0.270 0.000 0.787 369 S N -1.634 113.880 115.700 -0.311 0.000 2.474 369 S HA -0.122 4.314 4.470 -0.056 0.000 0.235 369 S C 1.819 176.398 174.600 -0.034 0.000 0.997 369 S CA 0.718 58.822 58.200 -0.159 0.000 0.949 369 S CB -0.877 62.243 63.200 -0.134 0.000 0.766 369 S HN 0.098 nan 8.310 nan 0.000 0.517 370 Q N 1.108 120.897 119.800 -0.018 0.000 2.378 370 Q HA 0.196 4.503 4.340 -0.056 0.000 0.205 370 Q C 0.426 176.454 176.000 0.046 0.000 0.954 370 Q CA 0.434 56.253 55.803 0.027 0.000 0.901 370 Q CB -0.114 28.652 28.738 0.046 0.000 0.981 370 Q HN 0.643 nan 8.270 nan 0.000 0.483 371 R N 2.154 122.681 120.500 0.046 0.000 2.491 371 R HA 0.152 4.459 4.340 -0.056 0.000 0.283 371 R C -1.979 174.352 176.300 0.053 0.000 1.072 371 R CA -1.328 54.810 56.100 0.062 0.000 1.048 371 R CB -0.128 30.220 30.300 0.080 0.000 0.983 371 R HN 0.052 nan 8.270 nan 0.000 0.450 372 P HA -0.056 nan 4.420 nan 0.000 0.272 372 P C -0.399 176.925 177.300 0.041 0.000 1.248 372 P CA 0.098 63.230 63.100 0.053 0.000 0.799 372 P CB 0.582 32.322 31.700 0.065 0.000 0.997 373 M N 0.240 119.860 119.600 0.034 0.000 2.359 373 M HA 0.197 4.643 4.480 -0.056 0.000 0.322 373 M C 1.889 178.191 176.300 0.004 0.000 1.166 373 M CA -0.757 54.547 55.300 0.007 0.000 1.067 373 M CB 0.363 32.969 32.600 0.010 0.000 1.523 373 M HN 0.279 nan 8.290 nan 0.000 0.467 374 L N 0.646 121.847 121.223 -0.037 0.000 2.081 374 L HA -0.239 4.067 4.340 -0.056 0.000 0.212 374 L C 2.490 179.374 176.870 0.023 0.000 1.080 374 L CA 1.507 56.339 54.840 -0.013 0.000 0.754 374 L CB -0.645 41.385 42.059 -0.049 0.000 0.893 374 L HN 0.740 nan 8.230 nan 0.000 0.433 375 R N 0.530 121.041 120.500 0.019 0.000 2.091 375 R HA -0.201 4.105 4.340 -0.056 0.000 0.238 375 R C 2.095 178.430 176.300 0.059 0.000 1.136 375 R CA 1.726 57.851 56.100 0.042 0.000 0.959 375 R CB -0.096 30.227 30.300 0.039 0.000 0.856 375 R HN 0.435 nan 8.270 nan 0.000 0.437 376 E N -0.355 119.881 120.200 0.060 0.000 2.153 376 E HA -0.161 4.156 4.350 -0.056 0.000 0.194 376 E C 1.987 178.663 176.600 0.127 0.000 0.988 376 E CA 1.405 57.854 56.400 0.083 0.000 0.811 376 E CB 0.080 29.826 29.700 0.078 0.000 0.746 376 E HN 0.198 nan 8.360 nan 0.000 0.466 377 V N 1.474 121.454 119.914 0.110 0.000 2.307 377 V HA -0.228 3.858 4.120 -0.056 0.000 0.245 377 V C 2.289 178.471 176.094 0.146 0.000 1.045 377 V CA 1.366 63.743 62.300 0.128 0.000 1.024 377 V CB -0.374 31.498 31.823 0.083 0.000 0.651 377 V HN 0.271 nan 8.190 nan 0.000 0.449 378 L N -0.234 121.054 121.223 0.109 0.000 2.265 378 L HA -0.170 4.137 4.340 -0.056 0.000 0.215 378 L C 2.180 179.112 176.870 0.105 0.000 1.117 378 L CA 1.495 56.395 54.840 0.101 0.000 0.782 378 L CB -0.415 41.692 42.059 0.080 0.000 0.914 378 L HN 0.456 nan 8.230 nan 0.000 0.441 379 E N -2.339 117.927 120.200 0.110 0.000 2.481 379 E HA 0.006 4.323 4.350 -0.056 0.000 0.198 379 E C 0.413 177.079 176.600 0.110 0.000 1.027 379 E CA -0.264 56.190 56.400 0.090 0.000 0.900 379 E CB 0.257 29.992 29.700 0.059 0.000 0.993 379 E HN 0.311 nan 8.360 nan 0.000 0.482 380 H N 2.003 121.121 119.070 0.081 0.000 3.034 380 H HA -0.013 4.511 4.556 -0.053 0.000 0.324 380 H C -1.775 173.623 175.328 0.117 0.000 1.015 380 H CA -1.206 54.904 56.048 0.103 0.000 1.429 380 H CB 1.190 31.033 29.762 0.136 0.000 1.429 380 H HN -0.121 nan 8.280 nan 0.000 0.585 381 P HA -0.198 nan 4.420 nan 0.000 0.216 381 P C 1.436 178.903 177.300 0.277 0.000 1.154 381 P CA 1.598 64.742 63.100 0.073 0.000 0.865 381 P CB -0.204 31.469 31.700 -0.044 0.000 0.789 382 W N -0.105 121.431 121.300 0.394 0.000 2.358 382 W HA -0.144 4.478 4.660 -0.063 0.000 0.303 382 W C 1.901 178.496 176.519 0.126 0.000 1.208 382 W CA 1.223 58.698 57.345 0.218 0.000 1.274 382 W CB -0.527 29.021 29.460 0.146 0.000 1.138 382 W HN -0.223 nan 8.180 nan 0.000 0.515 383 I N 0.664 121.441 120.570 0.345 0.000 2.163 383 I HA -0.270 3.867 4.170 -0.056 0.000 0.240 383 I C 2.575 178.673 176.117 -0.033 0.000 1.081 383 I CA 2.284 63.639 61.300 0.092 0.000 1.353 383 I CB -1.889 36.236 38.000 0.208 0.000 1.054 383 I HN 0.129 nan 8.210 nan 0.000 0.407 384 T N -0.170 114.409 114.554 0.041 0.000 2.833 384 T HA -0.077 4.239 4.350 -0.056 0.000 0.269 384 T C 2.017 176.682 174.700 -0.058 0.000 1.054 384 T CA 1.191 63.290 62.100 -0.002 0.000 1.135 384 T CB -0.533 68.350 68.868 0.025 0.000 0.869 384 T HN 0.291 nan 8.240 nan 0.000 0.466 385 A N 2.546 125.318 122.820 -0.079 0.000 1.898 385 A HA -0.040 4.246 4.320 -0.056 0.000 0.216 385 A C 2.427 179.893 177.584 -0.196 0.000 1.181 385 A CA 1.362 53.329 52.037 -0.115 0.000 0.620 385 A CB -0.490 18.453 19.000 -0.096 0.000 0.819 385 A HN 0.556 nan 8.150 nan 0.000 0.442 386 N N -0.341 118.154 118.700 -0.342 0.000 2.409 386 N HA 0.017 4.724 4.740 -0.056 0.000 0.174 386 N C 0.650 175.981 175.510 -0.298 0.000 1.037 386 N CA 0.452 53.264 53.050 -0.398 0.000 0.898 386 N CB -0.044 38.004 38.487 -0.732 0.000 1.010 386 N HN 0.335 nan 8.380 nan 0.000 0.445 387 S N 0.644 116.198 115.700 -0.243 0.000 2.562 387 S HA 0.105 4.542 4.470 -0.056 0.000 0.281 387 S C 1.309 175.839 174.600 -0.117 0.000 1.333 387 S CA -0.400 57.704 58.200 -0.159 0.000 1.052 387 S CB 0.657 63.803 63.200 -0.089 0.000 0.884 387 S HN 0.366 nan 8.310 nan 0.000 0.506 388 S N 2.755 118.392 115.700 -0.106 0.000 2.524 388 S HA 0.255 4.692 4.470 -0.056 0.000 0.215 388 S C 0.220 174.789 174.600 -0.052 0.000 0.986 388 S CA -0.342 57.809 58.200 -0.083 0.000 0.911 388 S CB -0.022 63.120 63.200 -0.096 0.000 0.805 388 S HN 0.594 nan 8.310 nan 0.000 0.501 389 K N 3.061 123.438 120.400 -0.038 0.000 2.213 389 K HA 0.553 4.840 4.320 -0.056 0.000 0.270 389 K C -3.230 173.372 176.600 0.003 0.000 1.002 389 K CA -2.296 53.985 56.287 -0.009 0.000 0.868 389 K CB 0.777 33.284 32.500 0.012 0.000 1.093 389 K HN -0.047 nan 8.250 nan 0.000 0.454 390 P HA 0.023 nan 4.420 nan 0.000 0.267 390 P C -1.133 176.189 177.300 0.037 0.000 1.209 390 P CA -0.110 63.001 63.100 0.017 0.000 0.763 390 P CB 0.686 32.395 31.700 0.015 0.000 0.816 391 S N 2.253 117.978 115.700 0.041 0.000 2.505 391 S HA 0.159 4.595 4.470 -0.056 0.000 0.276 391 S C 0.084 174.723 174.600 0.064 0.000 1.274 391 S CA -0.677 57.558 58.200 0.059 0.000 1.053 391 S CB 0.062 63.298 63.200 0.060 0.000 0.919 391 S HN 0.540 nan 8.310 nan 0.000 0.490 392 N N 2.419 121.169 118.700 0.084 0.000 2.746 392 N HA 0.210 4.917 4.740 -0.056 0.000 0.250 392 N C -0.949 174.625 175.510 0.107 0.000 1.146 392 N CA -0.633 52.471 53.050 0.090 0.000 0.828 392 N CB 0.674 39.221 38.487 0.099 0.000 1.158 392 N HN 0.735 nan 8.380 nan 0.000 0.519 393 C N 3.297 122.649 119.300 0.088 0.000 2.653 393 C HA 0.164 4.591 4.460 -0.056 0.000 0.421 393 C C 0.798 175.846 174.990 0.097 0.000 1.334 393 C CA 0.634 59.705 59.018 0.089 0.000 1.885 393 C CB -1.057 26.725 27.740 0.070 0.000 2.645 393 C HN 0.896 nan 8.230 nan 0.000 0.601 394 Q N 0.000 119.867 119.800 0.112 0.000 2.315 394 Q HA 0.000 4.307 4.340 -0.056 0.000 0.214 394 Q CA 0.000 55.869 55.803 0.109 0.000 1.022 394 Q CB 0.000 28.789 28.738 0.085 0.000 1.108 394 Q HN 0.000 nan 8.270 nan 0.000 0.481