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 1o0r_1_A DATA FIRST_RESID 132 DATA SEQUENCE TAcPEESPLL VGPMLIEFNI PVDLKLVEQQ NPKVKLGGRY TPMDcISPHK DATA SEQUENCE VAIIIPFRNR QEHLKYWLYY LHPILQRQQL DYGIYVINQA GESMFNRAKL DATA SEQUENCE LNVGFKEALK DYDYNcFVFS DVDLIPMNDH NTYRcFSQPR HISVAMDKFG DATA SEQUENCE FSLPYVQYFG GVSALSKQQF LSINGFPNNY WGWGGEDDDI YNRLAFRGMS DATA SEQUENCE VSRPNAVIGK TRMIRHSRDK KNEPNPQRFD RIAHTKETML SDGLNSLTYM DATA SEQUENCE VLEVQRYPLY TKITVDIGTP S 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 132 T HA 0.000 nan 4.350 nan 0.000 0.228 132 T C 0.000 174.688 174.700 -0.020 0.000 1.109 132 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 132 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 133 A N 0.723 123.530 122.820 -0.022 0.000 2.511 133 A HA 0.487 4.808 4.320 0.003 0.000 0.242 133 A C 0.983 178.557 177.584 -0.017 0.000 1.069 133 A CA -0.149 51.871 52.037 -0.028 0.000 0.763 133 A CB -0.179 18.802 19.000 -0.032 0.000 1.001 133 A HN 0.830 nan 8.150 nan 0.000 0.498 134 c N 4.322 122.913 118.600 -0.016 0.000 2.662 134 c HA 0.378 4.949 4.570 0.003 0.000 0.420 134 c C -1.177 172.918 174.090 0.009 0.000 1.314 134 c CA -0.601 55.731 56.329 0.004 0.000 1.963 134 c CB -0.435 42.087 42.510 0.020 0.000 2.686 134 c HN 0.797 nan 8.230 nan 0.000 0.609 135 P HA 0.017 nan 4.420 nan 0.000 0.269 135 P C 0.455 177.772 177.300 0.029 0.000 1.217 135 P CA 0.262 63.374 63.100 0.020 0.000 0.783 135 P CB 0.576 32.288 31.700 0.020 0.000 0.898 136 E N 0.153 120.373 120.200 0.033 0.000 2.153 136 E HA -0.144 4.207 4.350 0.003 0.000 0.194 136 E C 0.036 176.664 176.600 0.046 0.000 0.988 136 E CA 0.942 57.370 56.400 0.047 0.000 0.811 136 E CB 0.276 30.005 29.700 0.049 0.000 0.746 136 E HN 0.379 nan 8.360 nan 0.000 0.466 137 E N 0.794 121.015 120.200 0.035 0.000 2.155 137 E HA 0.117 4.469 4.350 0.003 0.000 0.264 137 E C -1.263 175.340 176.600 0.004 0.000 0.886 137 E CA -0.266 56.146 56.400 0.019 0.000 0.752 137 E CB 1.761 31.484 29.700 0.038 0.000 1.133 137 E HN -0.012 nan 8.360 nan 0.000 0.414 138 S N 4.487 120.174 115.700 -0.021 0.000 2.525 138 S HA 0.090 4.562 4.470 0.003 0.000 0.285 138 S C -1.199 173.389 174.600 -0.020 0.000 1.283 138 S CA -0.885 57.305 58.200 -0.017 0.000 1.072 138 S CB 0.544 63.726 63.200 -0.030 0.000 0.867 138 S HN 0.276 nan 8.310 nan 0.000 0.492 139 P HA 0.002 nan 4.420 nan 0.000 0.233 139 P C 1.056 178.357 177.300 0.001 0.000 1.167 139 P CA 0.623 63.727 63.100 0.006 0.000 0.770 139 P CB 0.069 31.776 31.700 0.012 0.000 0.837 140 L N -1.465 119.752 121.223 -0.009 0.000 2.418 140 L HA 0.034 4.376 4.340 0.003 0.000 0.218 140 L C 0.878 177.732 176.870 -0.027 0.000 1.125 140 L CA -0.210 54.621 54.840 -0.014 0.000 0.835 140 L CB -0.621 41.430 42.059 -0.014 0.000 0.953 140 L HN -0.063 nan 8.230 nan 0.000 0.454 141 L N 0.485 121.679 121.223 -0.048 0.000 2.559 141 L HA -0.082 4.260 4.340 0.003 0.000 0.282 141 L C 1.142 178.031 176.870 0.032 0.000 1.232 141 L CA 0.756 55.560 54.840 -0.059 0.000 0.885 141 L CB 0.790 42.716 42.059 -0.221 0.000 1.131 141 L HN -0.032 nan 8.230 nan 0.000 0.498 142 V N 0.110 120.053 119.914 0.047 0.000 3.645 142 V HA 0.699 4.821 4.120 0.003 0.000 0.275 142 V C 1.035 177.178 176.094 0.083 0.000 1.356 142 V CA 0.605 62.938 62.300 0.054 0.000 1.051 142 V CB -0.160 31.670 31.823 0.012 0.000 0.828 142 V HN 1.110 nan 8.190 nan 0.000 0.441 143 G N 1.499 110.395 108.800 0.161 0.000 2.545 143 G HA2 -0.162 3.800 3.960 0.003 0.000 0.240 143 G HA3 -0.162 3.800 3.960 0.003 0.000 0.240 143 G C -2.568 172.352 174.900 0.033 0.000 1.172 143 G CA -0.120 45.043 45.100 0.104 0.000 0.949 143 G HN 0.653 nan 8.290 nan 0.000 0.574 144 P HA 0.446 nan 4.420 nan 0.000 0.271 144 P C -0.408 176.867 177.300 -0.043 0.000 1.218 144 P CA 0.434 63.506 63.100 -0.048 0.000 0.780 144 P CB 0.711 32.370 31.700 -0.070 0.000 0.901 145 M N 1.431 120.995 119.600 -0.061 0.000 2.593 145 M HA 0.420 4.901 4.480 0.003 0.000 0.290 145 M C -0.319 175.933 176.300 -0.081 0.000 1.244 145 M CA -1.025 54.240 55.300 -0.059 0.000 0.857 145 M CB 2.291 34.853 32.600 -0.063 0.000 1.738 145 M HN 0.087 nan 8.290 nan 0.000 0.461 146 L N 3.424 124.613 121.223 -0.056 0.000 2.260 146 L HA 0.430 4.772 4.340 0.003 0.000 0.289 146 L C -0.914 175.889 176.870 -0.111 0.000 1.057 146 L CA -0.583 54.215 54.840 -0.070 0.000 0.811 146 L CB 0.503 42.547 42.059 -0.024 0.000 1.184 146 L HN 0.486 nan 8.230 nan 0.000 0.429 147 I N 3.931 124.351 120.570 -0.251 0.000 2.354 147 I HA 0.291 4.463 4.170 0.003 0.000 0.286 147 I C 0.061 175.859 176.117 -0.532 0.000 1.007 147 I CA -0.441 60.545 61.300 -0.524 0.000 1.167 147 I CB 1.358 38.961 38.000 -0.662 0.000 1.320 147 I HN 0.641 nan 8.210 nan 0.000 0.458 148 E N 5.046 125.018 120.200 -0.380 0.000 2.317 148 E HA 0.530 4.882 4.350 0.003 0.000 0.270 148 E C -1.287 175.093 176.600 -0.367 0.000 0.885 148 E CA -0.595 55.566 56.400 -0.397 0.000 0.760 148 E CB 1.619 31.263 29.700 -0.093 0.000 1.227 148 E HN 0.324 nan 8.360 nan 0.000 0.434 149 F N 1.688 121.642 119.950 0.007 0.000 2.750 149 F HA 0.323 4.852 4.527 0.004 0.000 0.297 149 F C 1.007 176.792 175.800 -0.024 0.000 1.138 149 F CA -0.622 57.268 58.000 -0.184 0.000 1.346 149 F CB 0.256 38.955 39.000 -0.502 0.000 0.965 149 F HN 0.409 nan 8.300 nan 0.000 0.514 150 N N 0.787 119.598 118.700 0.184 0.000 2.336 150 N HA -0.001 4.741 4.740 0.003 0.000 0.177 150 N C 0.874 176.489 175.510 0.176 0.000 1.018 150 N CA 0.263 53.407 53.050 0.157 0.000 0.878 150 N CB 0.207 38.745 38.487 0.086 0.000 0.997 150 N HN 0.238 nan 8.380 nan 0.000 0.433 151 I N 4.144 124.811 120.570 0.162 0.000 2.919 151 I HA -0.047 4.124 4.170 0.003 0.000 0.303 151 I C -2.135 173.980 176.117 -0.004 0.000 1.221 151 I CA -1.466 59.860 61.300 0.043 0.000 1.444 151 I CB 0.284 38.249 38.000 -0.059 0.000 1.331 151 I HN 0.042 nan 8.210 nan 0.000 0.572 152 P HA 0.102 nan 4.420 nan 0.000 0.286 152 P C -0.763 176.384 177.300 -0.256 0.000 1.321 152 P CA -0.155 62.882 63.100 -0.104 0.000 0.790 152 P CB 1.167 32.834 31.700 -0.056 0.000 0.897 153 V N 3.983 123.654 119.914 -0.404 0.000 2.465 153 V HA 0.341 4.462 4.120 0.003 0.000 0.279 153 V C -0.375 175.556 176.094 -0.270 0.000 1.045 153 V CA -0.161 61.835 62.300 -0.507 0.000 0.938 153 V CB 1.006 32.325 31.823 -0.840 0.000 0.986 153 V HN 0.557 nan 8.190 nan 0.000 0.467 154 D N 5.683 125.974 120.400 -0.182 0.000 2.469 154 D HA 0.240 4.882 4.640 0.003 0.000 0.251 154 D C 1.017 177.293 176.300 -0.040 0.000 1.173 154 D CA -0.455 53.491 54.000 -0.090 0.000 0.882 154 D CB 1.743 42.504 40.800 -0.064 0.000 1.129 154 D HN 0.577 nan 8.370 nan 0.000 0.549 155 L N 2.910 124.120 121.223 -0.022 0.000 2.137 155 L HA -0.251 4.091 4.340 0.003 0.000 0.213 155 L C 1.995 178.876 176.870 0.018 0.000 1.085 155 L CA 1.227 56.079 54.840 0.021 0.000 0.760 155 L CB -0.271 41.806 42.059 0.030 0.000 0.893 155 L HN 0.253 nan 8.230 nan 0.000 0.434 156 K N -0.116 120.285 120.400 0.002 0.000 2.097 156 K HA -0.165 4.157 4.320 0.003 0.000 0.206 156 K C 1.839 178.440 176.600 0.003 0.000 1.049 156 K CA 1.027 57.315 56.287 0.002 0.000 0.933 156 K CB -0.435 32.063 32.500 -0.003 0.000 0.717 156 K HN 0.055 nan 8.250 nan 0.000 0.442 157 L N 0.124 121.348 121.223 0.003 0.000 2.005 157 L HA -0.129 4.213 4.340 0.003 0.000 0.207 157 L C 1.826 178.711 176.870 0.025 0.000 1.072 157 L CA 1.371 56.218 54.840 0.011 0.000 0.744 157 L CB -0.388 41.676 42.059 0.009 0.000 0.895 157 L HN -0.051 nan 8.230 nan 0.000 0.433 158 V N -0.028 119.915 119.914 0.049 0.000 2.282 158 V HA -0.371 3.751 4.120 0.003 0.000 0.249 158 V C 2.552 178.647 176.094 0.002 0.000 1.057 158 V CA 2.199 64.534 62.300 0.059 0.000 1.032 158 V CB -0.928 30.961 31.823 0.111 0.000 0.645 158 V HN 0.642 nan 8.190 nan 0.000 0.447 159 E N 0.086 120.286 120.200 -0.001 0.000 2.058 159 E HA -0.339 4.013 4.350 0.003 0.000 0.194 159 E C 2.342 178.924 176.600 -0.031 0.000 0.997 159 E CA 1.884 58.267 56.400 -0.028 0.000 0.801 159 E CB -0.205 29.488 29.700 -0.013 0.000 0.746 159 E HN 0.732 nan 8.360 nan 0.000 0.450 160 Q N 0.034 119.825 119.800 -0.016 0.000 2.124 160 Q HA -0.239 4.103 4.340 0.003 0.000 0.202 160 Q C 2.097 178.084 176.000 -0.021 0.000 0.977 160 Q CA 1.745 57.539 55.803 -0.016 0.000 0.850 160 Q CB 0.027 28.760 28.738 -0.008 0.000 0.901 160 Q HN 0.419 nan 8.270 nan 0.000 0.429 161 Q N -0.235 119.551 119.800 -0.023 0.000 2.230 161 Q HA 0.006 4.348 4.340 0.003 0.000 0.202 161 Q C 0.090 176.057 176.000 -0.055 0.000 0.963 161 Q CA 0.575 56.357 55.803 -0.035 0.000 0.866 161 Q CB 0.380 29.095 28.738 -0.038 0.000 0.931 161 Q HN 0.336 nan 8.270 nan 0.000 0.452 162 N N 1.025 119.685 118.700 -0.066 0.000 2.990 162 N HA 0.118 4.860 4.740 0.003 0.000 0.288 162 N C -2.146 173.321 175.510 -0.071 0.000 1.624 162 N CA -0.858 52.138 53.050 -0.089 0.000 0.961 162 N CB 1.100 39.501 38.487 -0.143 0.000 1.259 162 N HN 0.168 nan 8.380 nan 0.000 0.489 163 P HA -0.105 nan 4.420 nan 0.000 0.222 163 P C 0.971 178.271 177.300 -0.001 0.000 1.147 163 P CA 0.950 64.036 63.100 -0.022 0.000 0.790 163 P CB 0.586 32.278 31.700 -0.014 0.000 0.780 164 K N 0.283 120.701 120.400 0.029 0.000 2.228 164 K HA 0.043 4.364 4.320 0.003 0.000 0.202 164 K C 1.196 177.886 176.600 0.151 0.000 1.051 164 K CA 0.140 56.495 56.287 0.113 0.000 0.960 164 K CB -0.987 31.663 32.500 0.251 0.000 0.743 164 K HN 0.182 nan 8.250 nan 0.000 0.458 165 V N 1.985 121.942 119.914 0.071 0.000 2.521 165 V HA 0.097 4.218 4.120 0.003 0.000 0.286 165 V C -0.129 175.947 176.094 -0.030 0.000 1.034 165 V CA -0.554 61.768 62.300 0.036 0.000 1.045 165 V CB 0.117 31.863 31.823 -0.128 0.000 0.974 165 V HN 0.093 nan 8.190 nan 0.000 0.480 166 K N 5.438 125.814 120.400 -0.041 0.000 2.109 166 K HA 0.484 4.806 4.320 0.003 0.000 0.243 166 K C -0.133 176.424 176.600 -0.072 0.000 1.006 166 K CA -0.960 55.288 56.287 -0.064 0.000 0.917 166 K CB 0.723 33.172 32.500 -0.086 0.000 1.081 166 K HN 0.687 nan 8.250 nan 0.000 0.468 167 L N 2.083 123.263 121.223 -0.071 0.000 2.747 167 L HA -0.140 4.202 4.340 0.003 0.000 0.286 167 L C 0.864 177.679 176.870 -0.091 0.000 1.216 167 L CA 2.310 57.103 54.840 -0.078 0.000 0.930 167 L CB -0.955 41.057 42.059 -0.078 0.000 1.216 167 L HN 1.031 nan 8.230 nan 0.000 0.486 168 G N 3.038 111.778 108.800 -0.100 0.000 2.159 168 G HA2 -0.116 3.846 3.960 0.003 0.000 0.227 168 G HA3 -0.116 3.846 3.960 0.003 0.000 0.227 168 G C 0.960 175.818 174.900 -0.070 0.000 0.986 168 G CA 0.261 45.287 45.100 -0.124 0.000 0.651 168 G HN 1.968 nan 8.290 nan 0.000 0.523 169 G N -1.074 107.733 108.800 0.012 0.000 2.176 169 G HA2 -0.221 3.741 3.960 0.003 0.000 0.252 169 G HA3 -0.221 3.741 3.960 0.003 0.000 0.252 169 G C 0.299 175.261 174.900 0.103 0.000 1.024 169 G CA 0.813 46.020 45.100 0.179 0.000 0.755 169 G HN 0.818 nan 8.290 nan 0.000 0.507 170 R N -0.771 119.692 120.500 -0.062 0.000 2.349 170 R HA 0.664 5.006 4.340 0.003 0.000 0.299 170 R C -0.731 175.435 176.300 -0.224 0.000 1.027 170 R CA -0.606 55.381 56.100 -0.189 0.000 0.958 170 R CB 1.346 31.532 30.300 -0.190 0.000 1.047 170 R HN 0.437 nan 8.270 nan 0.000 0.468 171 Y N -0.172 119.764 120.300 -0.608 0.000 2.513 171 Y HA 0.341 4.893 4.550 0.003 0.000 0.340 171 Y C -1.304 174.379 175.900 -0.362 0.000 1.055 171 Y CA -0.344 57.464 58.100 -0.486 0.000 1.020 171 Y CB 2.292 40.427 38.460 -0.541 0.000 1.301 171 Y HN 0.502 nan 8.280 nan 0.000 0.453 172 T N 7.256 121.148 114.554 -1.105 0.000 2.916 172 T HA 0.409 4.761 4.350 0.003 0.000 0.298 172 T C -2.989 171.134 174.700 -0.962 0.000 1.031 172 T CA -1.507 60.152 62.100 -0.736 0.000 0.993 172 T CB 1.972 70.600 68.868 -0.399 0.000 1.045 172 T HN 0.347 nan 8.240 nan 0.000 0.454 173 P HA 0.150 nan 4.420 nan 0.000 0.267 173 P C 0.806 177.999 177.300 -0.178 0.000 1.205 173 P CA -0.169 62.808 63.100 -0.205 0.000 0.765 173 P CB 0.506 32.211 31.700 0.008 0.000 0.828 174 M N 3.538 123.072 119.600 -0.111 0.000 2.193 174 M HA -0.118 4.364 4.480 0.003 0.000 0.265 174 M C 0.683 176.959 176.300 -0.039 0.000 1.071 174 M CA 1.868 57.122 55.300 -0.077 0.000 1.140 174 M CB -0.116 32.462 32.600 -0.037 0.000 1.369 174 M HN 0.184 nan 8.290 nan 0.000 0.423 175 D N 0.097 120.490 120.400 -0.012 0.000 2.348 175 D HA 0.049 4.690 4.640 0.003 0.000 0.211 175 D C 0.624 176.920 176.300 -0.007 0.000 0.998 175 D CA 0.292 54.289 54.000 -0.005 0.000 0.873 175 D CB -0.552 40.254 40.800 0.009 0.000 0.925 175 D HN 0.554 nan 8.370 nan 0.000 0.524 176 c N -1.104 117.490 118.600 -0.010 0.000 3.291 176 c HA 0.711 5.283 4.570 0.003 0.000 0.316 176 c C -0.909 173.168 174.090 -0.022 0.000 1.391 176 c CA -1.317 55.005 56.329 -0.011 0.000 1.394 176 c CB 1.180 43.691 42.510 0.002 0.000 1.744 176 c HN 0.025 nan 8.230 nan 0.000 0.461 177 I N 3.046 123.601 120.570 -0.026 0.000 2.304 177 I HA 0.375 4.547 4.170 0.003 0.000 0.291 177 I C 0.727 176.819 176.117 -0.042 0.000 1.018 177 I CA 0.640 61.919 61.300 -0.035 0.000 1.260 177 I CB 1.132 39.108 38.000 -0.040 0.000 1.390 177 I HN 0.930 nan 8.210 nan 0.000 0.475 178 S N 8.840 124.521 115.700 -0.032 0.000 2.562 178 S HA 0.460 4.932 4.470 0.003 0.000 0.275 178 S C -1.172 173.354 174.600 -0.122 0.000 1.281 178 S CA -1.034 57.136 58.200 -0.051 0.000 1.045 178 S CB 1.159 64.385 63.200 0.044 0.000 0.962 178 S HN 0.534 nan 8.310 nan 0.000 0.503 179 P HA 0.106 nan 4.420 nan 0.000 0.245 179 P C -0.530 176.600 177.300 -0.283 0.000 1.203 179 P CA 0.270 63.183 63.100 -0.313 0.000 0.792 179 P CB 0.001 31.455 31.700 -0.410 0.000 0.997 180 H N 1.509 120.592 119.070 0.021 0.000 2.761 180 H HA 0.331 4.888 4.556 0.002 0.000 0.284 180 H C 0.102 175.486 175.328 0.094 0.000 1.105 180 H CA -0.198 55.872 56.048 0.037 0.000 1.352 180 H CB 0.593 30.369 29.762 0.023 0.000 1.423 180 H HN 0.079 nan 8.280 nan 0.000 0.464 181 K N 3.057 123.574 120.400 0.194 0.000 2.354 181 K HA 0.296 4.617 4.320 0.003 0.000 0.257 181 K C -0.382 176.402 176.600 0.307 0.000 1.062 181 K CA -0.515 55.925 56.287 0.255 0.000 0.971 181 K CB 1.763 34.350 32.500 0.145 0.000 1.305 181 K HN 0.294 nan 8.250 nan 0.000 0.449 182 V N 1.087 121.203 119.914 0.337 0.000 2.459 182 V HA 0.749 4.871 4.120 0.003 0.000 0.295 182 V C -0.809 175.279 176.094 -0.009 0.000 1.029 182 V CA -0.553 61.822 62.300 0.124 0.000 0.874 182 V CB 1.443 33.310 31.823 0.073 0.000 0.985 182 V HN 0.704 nan 8.190 nan 0.000 0.438 183 A N 7.448 129.910 122.820 -0.596 0.000 2.260 183 A HA 0.779 5.100 4.320 0.003 0.000 0.308 183 A C -0.325 177.085 177.584 -0.290 0.000 1.254 183 A CA -0.603 50.976 52.037 -0.763 0.000 0.874 183 A CB 0.240 18.415 19.000 -1.375 0.000 1.153 183 A HN 0.915 nan 8.150 nan 0.000 0.527 184 I N 4.402 124.968 120.570 -0.008 0.000 2.312 184 I HA 0.246 4.418 4.170 0.003 0.000 0.290 184 I C -0.619 175.522 176.117 0.040 0.000 1.008 184 I CA -0.412 60.911 61.300 0.039 0.000 1.226 184 I CB 0.992 39.114 38.000 0.202 0.000 1.371 184 I HN 0.416 nan 8.210 nan 0.000 0.468 185 I N 7.725 128.267 120.570 -0.046 0.000 2.336 185 I HA 0.436 4.608 4.170 0.003 0.000 0.292 185 I C -0.026 176.117 176.117 0.043 0.000 0.991 185 I CA -0.505 60.813 61.300 0.031 0.000 1.227 185 I CB 1.399 39.423 38.000 0.040 0.000 1.366 185 I HN 0.435 nan 8.210 nan 0.000 0.466 186 I N 7.994 128.570 120.570 0.010 0.000 2.439 186 I HA 0.278 4.450 4.170 0.003 0.000 0.283 186 I C -2.297 173.886 176.117 0.110 0.000 1.023 186 I CA -1.854 59.428 61.300 -0.029 0.000 1.100 186 I CB 2.425 40.259 38.000 -0.276 0.000 1.238 186 I HN 0.270 nan 8.210 nan 0.000 0.445 187 P HA 0.156 nan 4.420 nan 0.000 0.271 187 P C -1.128 176.412 177.300 0.399 0.000 1.216 187 P CA 0.203 63.462 63.100 0.265 0.000 0.771 187 P CB 1.006 32.868 31.700 0.271 0.000 0.864 188 F N 2.770 122.870 119.950 0.251 0.000 2.641 188 F HA 0.602 5.131 4.527 0.003 0.000 0.308 188 F C -0.887 175.066 175.800 0.254 0.000 1.105 188 F CA -0.761 57.353 58.000 0.190 0.000 0.964 188 F CB 2.183 41.223 39.000 0.066 0.000 1.294 188 F HN 0.292 nan 8.300 nan 0.000 0.442 189 R N 5.251 125.477 120.500 -0.457 0.000 3.321 189 R HA 0.141 4.483 4.340 0.003 0.000 0.285 189 R C -1.069 174.888 176.300 -0.572 0.000 1.149 189 R CA -0.081 55.858 56.100 -0.269 0.000 1.191 189 R CB 0.796 31.176 30.300 0.135 0.000 1.276 189 R HN 1.043 nan 8.270 nan 0.000 0.429 190 N N 2.982 121.376 118.700 -0.511 0.000 2.756 190 N HA -0.164 4.578 4.740 0.003 0.000 0.248 190 N C -0.707 174.480 175.510 -0.538 0.000 1.062 190 N CA 0.458 53.286 53.050 -0.370 0.000 0.696 190 N CB 0.021 38.374 38.487 -0.224 0.000 0.946 190 N HN 0.587 nan 8.380 nan 0.000 0.548 191 R N 0.730 120.722 120.500 -0.847 0.000 2.637 191 R HA 0.060 4.402 4.340 0.003 0.000 0.446 191 R C 1.068 177.284 176.300 -0.140 0.000 1.024 191 R CA -0.301 55.430 56.100 -0.615 0.000 1.080 191 R CB 0.384 30.294 30.300 -0.649 0.000 1.421 191 R HN 0.363 nan 8.270 nan 0.000 0.593 192 Q N 1.340 121.189 119.800 0.082 0.000 2.096 192 Q HA -0.154 4.188 4.340 0.003 0.000 0.204 192 Q C 1.401 177.489 176.000 0.146 0.000 0.982 192 Q CA 1.863 57.827 55.803 0.268 0.000 0.850 192 Q CB 0.309 29.164 28.738 0.194 0.000 0.901 192 Q HN 0.150 nan 8.270 nan 0.000 0.422 193 E N -0.650 119.587 120.200 0.063 0.000 2.051 193 E HA -0.182 4.169 4.350 0.003 0.000 0.192 193 E C 2.024 178.816 176.600 0.319 0.000 0.991 193 E CA 1.272 57.754 56.400 0.137 0.000 0.799 193 E CB -0.417 29.341 29.700 0.097 0.000 0.748 193 E HN 0.553 nan 8.360 nan 0.000 0.449 194 H N 0.780 119.934 119.070 0.140 0.000 2.353 194 H HA -0.042 4.516 4.556 0.003 0.000 0.300 194 H C 2.231 177.715 175.328 0.261 0.000 1.090 194 H CA 0.608 56.747 56.048 0.152 0.000 1.327 194 H CB -0.647 29.124 29.762 0.015 0.000 1.383 194 H HN 0.084 nan 8.280 nan 0.000 0.508 195 L N 0.744 122.177 121.223 0.350 0.000 2.042 195 L HA -0.232 4.109 4.340 0.003 0.000 0.210 195 L C 2.090 179.105 176.870 0.241 0.000 1.076 195 L CA 1.584 56.576 54.840 0.253 0.000 0.749 195 L CB -0.222 41.917 42.059 0.133 0.000 0.893 195 L HN 0.251 nan 8.230 nan 0.000 0.432 196 K N -0.911 119.599 120.400 0.183 0.000 2.032 196 K HA -0.241 4.081 4.320 0.003 0.000 0.209 196 K C 1.963 178.624 176.600 0.102 0.000 1.048 196 K CA 1.961 58.293 56.287 0.075 0.000 0.927 196 K CB -0.350 32.108 32.500 -0.071 0.000 0.712 196 K HN 0.316 nan 8.250 nan 0.000 0.441 197 Y N -0.969 119.480 120.300 0.249 0.000 2.242 197 Y HA -0.233 4.319 4.550 0.003 0.000 0.291 197 Y C 2.284 178.465 175.900 0.468 0.000 1.137 197 Y CA 1.112 59.423 58.100 0.352 0.000 1.181 197 Y CB -0.316 38.369 38.460 0.376 0.000 0.989 197 Y HN 0.250 nan 8.280 nan 0.000 0.527 198 W N 0.588 122.114 121.300 0.376 0.000 2.335 198 W HA -0.232 4.431 4.660 0.004 0.000 0.311 198 W C 1.750 178.379 176.519 0.183 0.000 1.213 198 W CA 1.871 59.375 57.345 0.264 0.000 1.274 198 W CB -0.405 29.148 29.460 0.154 0.000 1.148 198 W HN -0.025 nan 8.180 nan 0.000 0.498 199 L N -0.843 120.689 121.223 0.516 0.000 2.017 199 L HA -0.252 4.090 4.340 0.003 0.000 0.208 199 L C 2.436 179.439 176.870 0.221 0.000 1.073 199 L CA 1.717 56.792 54.840 0.393 0.000 0.745 199 L CB -1.467 40.847 42.059 0.425 0.000 0.894 199 L HN 0.081 nan 8.230 nan 0.000 0.432 200 Y N -0.282 120.047 120.300 0.048 0.000 2.151 200 Y HA -0.344 4.208 4.550 0.004 0.000 0.284 200 Y C 2.272 178.065 175.900 -0.179 0.000 1.166 200 Y CA 1.741 59.774 58.100 -0.112 0.000 1.163 200 Y CB -0.412 37.890 38.460 -0.262 0.000 0.974 200 Y HN 0.073 nan 8.280 nan 0.000 0.511 201 Y N -1.714 118.532 120.300 -0.090 0.000 2.301 201 Y HA -0.110 4.442 4.550 0.003 0.000 0.295 201 Y C 2.267 177.912 175.900 -0.426 0.000 1.119 201 Y CA 0.247 58.183 58.100 -0.273 0.000 1.162 201 Y CB -0.036 38.364 38.460 -0.100 0.000 1.046 201 Y HN 0.074 nan 8.280 nan 0.000 0.538 202 L N -0.584 120.353 121.223 -0.476 0.000 2.072 202 L HA -0.200 4.142 4.340 0.003 0.000 0.205 202 L C 2.241 178.769 176.870 -0.570 0.000 1.079 202 L CA 1.735 56.103 54.840 -0.787 0.000 0.752 202 L CB -1.378 39.708 42.059 -1.623 0.000 0.906 202 L HN 0.386 nan 8.230 nan 0.000 0.436 203 H N 0.001 118.871 119.070 -0.333 0.000 2.353 203 H HA -0.120 4.437 4.556 0.003 0.000 0.298 203 H C -0.337 174.851 175.328 -0.232 0.000 1.103 203 H CA 1.796 57.731 56.048 -0.189 0.000 1.293 203 H CB -1.367 28.366 29.762 -0.048 0.000 1.372 203 H HN 0.263 nan 8.280 nan 0.000 0.501 204 P HA -0.080 nan 4.420 nan 0.000 0.217 204 P C 1.821 179.003 177.300 -0.197 0.000 1.151 204 P CA 0.990 63.989 63.100 -0.169 0.000 0.828 204 P CB -0.044 31.537 31.700 -0.198 0.000 0.788 205 I N -1.219 119.201 120.570 -0.250 0.000 2.142 205 I HA -0.228 3.944 4.170 0.003 0.000 0.240 205 I C 2.223 178.162 176.117 -0.297 0.000 1.078 205 I CA 1.413 62.548 61.300 -0.275 0.000 1.343 205 I CB -0.776 37.007 38.000 -0.362 0.000 1.046 205 I HN -0.124 nan 8.210 nan 0.000 0.405 206 L N 0.051 121.028 121.223 -0.410 0.000 2.079 206 L HA -0.267 4.074 4.340 0.003 0.000 0.210 206 L C 2.614 179.369 176.870 -0.193 0.000 1.081 206 L CA 1.495 56.064 54.840 -0.452 0.000 0.752 206 L CB -0.692 40.779 42.059 -0.979 0.000 0.896 206 L HN 0.336 nan 8.230 nan 0.000 0.433 207 Q N -0.398 119.287 119.800 -0.193 0.000 2.079 207 Q HA -0.149 4.193 4.340 0.003 0.000 0.200 207 Q C 2.390 178.342 176.000 -0.080 0.000 0.974 207 Q CA 1.191 56.842 55.803 -0.253 0.000 0.840 207 Q CB -0.043 28.395 28.738 -0.501 0.000 0.898 207 Q HN 0.413 nan 8.270 nan 0.000 0.430 208 R N 0.474 120.912 120.500 -0.103 0.000 2.152 208 R HA -0.124 4.218 4.340 0.003 0.000 0.232 208 R C 1.733 178.009 176.300 -0.041 0.000 1.117 208 R CA 0.990 57.051 56.100 -0.065 0.000 0.981 208 R CB -0.049 30.197 30.300 -0.090 0.000 0.870 208 R HN 0.390 nan 8.270 nan 0.000 0.451 209 Q N 0.644 120.414 119.800 -0.049 0.000 2.482 209 Q HA -0.029 4.313 4.340 0.003 0.000 0.209 209 Q C -0.394 175.647 176.000 0.068 0.000 0.961 209 Q CA 0.045 55.836 55.803 -0.020 0.000 0.945 209 Q CB 0.281 28.991 28.738 -0.047 0.000 1.012 209 Q HN 0.249 nan 8.270 nan 0.000 0.515 210 Q N 0.421 120.293 119.800 0.121 0.000 2.443 210 Q HA -0.205 4.137 4.340 0.003 0.000 0.337 210 Q C -1.005 175.142 176.000 0.245 0.000 1.401 210 Q CA 0.395 56.320 55.803 0.202 0.000 0.943 210 Q CB -1.734 27.082 28.738 0.129 0.000 1.177 210 Q HN 0.410 nan 8.270 nan 0.000 0.394 211 L N -0.040 121.388 121.223 0.342 0.000 2.330 211 L HA 0.499 4.841 4.340 0.003 0.000 0.271 211 L C 0.305 177.450 176.870 0.458 0.000 1.013 211 L CA -0.998 54.066 54.840 0.374 0.000 0.816 211 L CB 1.292 43.550 42.059 0.331 0.000 1.287 211 L HN 0.022 nan 8.230 nan 0.000 0.435 212 D N 1.697 122.291 120.400 0.324 0.000 2.467 212 D HA 0.287 4.929 4.640 0.003 0.000 0.220 212 D C -1.145 175.338 176.300 0.304 0.000 1.103 212 D CA -0.044 54.072 54.000 0.193 0.000 0.886 212 D CB 0.180 41.062 40.800 0.137 0.000 1.025 212 D HN 0.310 nan 8.370 nan 0.000 0.514 213 Y N 0.636 121.064 120.300 0.213 0.000 2.634 213 Y HA 0.862 5.414 4.550 0.003 0.000 0.340 213 Y C -0.303 175.740 175.900 0.238 0.000 1.058 213 Y CA -1.441 56.808 58.100 0.249 0.000 1.081 213 Y CB 1.301 39.884 38.460 0.206 0.000 1.295 213 Y HN 0.198 nan 8.280 nan 0.000 0.487 214 G N 1.596 110.652 108.800 0.427 0.000 2.682 214 G HA2 0.611 4.573 3.960 0.003 0.000 0.300 214 G HA3 0.611 4.573 3.960 0.003 0.000 0.300 214 G C -2.044 172.965 174.900 0.181 0.000 1.391 214 G CA -0.913 44.332 45.100 0.241 0.000 0.990 214 G HN 0.510 nan 8.290 nan 0.000 0.501 215 I N 1.472 122.034 120.570 -0.013 0.000 2.339 215 I HA 0.378 4.550 4.170 0.003 0.000 0.290 215 I C -1.098 174.814 176.117 -0.341 0.000 0.994 215 I CA -1.436 59.862 61.300 -0.003 0.000 1.191 215 I CB 0.846 38.976 38.000 0.217 0.000 1.343 215 I HN 0.367 nan 8.210 nan 0.000 0.458 216 Y N 4.951 125.273 120.300 0.036 0.000 2.331 216 Y HA 0.441 4.993 4.550 0.003 0.000 0.334 216 Y C 0.113 176.007 175.900 -0.009 0.000 0.960 216 Y CA -0.917 57.205 58.100 0.037 0.000 1.130 216 Y CB 1.984 40.446 38.460 0.003 0.000 1.164 216 Y HN 0.185 nan 8.280 nan 0.000 0.458 217 V N 5.802 125.793 119.914 0.128 0.000 2.304 217 V HA 0.244 4.366 4.120 0.003 0.000 0.269 217 V C -0.187 175.956 176.094 0.081 0.000 1.036 217 V CA -0.626 61.671 62.300 -0.004 0.000 0.840 217 V CB 0.312 32.004 31.823 -0.219 0.000 1.036 217 V HN 0.520 nan 8.190 nan 0.000 0.466 218 I N 4.210 124.855 120.570 0.126 0.000 2.278 218 I HA 0.219 4.391 4.170 0.003 0.000 0.296 218 I C 0.445 176.687 176.117 0.208 0.000 1.121 218 I CA -0.031 61.351 61.300 0.137 0.000 1.267 218 I CB 0.020 38.076 38.000 0.094 0.000 1.447 218 I HN 0.533 nan 8.210 nan 0.000 0.509 219 N N 5.792 124.623 118.700 0.219 0.000 2.408 219 N HA 0.048 4.790 4.740 0.003 0.000 0.257 219 N C -0.122 175.533 175.510 0.242 0.000 1.064 219 N CA -0.185 53.063 53.050 0.331 0.000 0.952 219 N CB 0.784 39.453 38.487 0.302 0.000 1.093 219 N HN 0.519 nan 8.380 nan 0.000 0.490 220 Q N 3.088 123.040 119.800 0.252 0.000 2.296 220 Q HA 0.380 4.722 4.340 0.003 0.000 0.263 220 Q C -0.479 175.634 176.000 0.189 0.000 1.026 220 Q CA -0.682 55.223 55.803 0.170 0.000 0.912 220 Q CB 0.510 29.320 28.738 0.120 0.000 1.198 220 Q HN 0.732 nan 8.270 nan 0.000 0.407 221 A N 3.506 126.421 122.820 0.158 0.000 2.313 221 A HA 0.713 5.035 4.320 0.003 0.000 0.261 221 A C 0.550 178.215 177.584 0.136 0.000 1.090 221 A CA 0.499 52.623 52.037 0.145 0.000 0.807 221 A CB 0.029 19.105 19.000 0.126 0.000 1.055 221 A HN 1.201 nan 8.150 nan 0.000 0.492 222 G N -0.270 108.600 108.800 0.116 0.000 2.796 222 G HA2 -0.017 3.945 3.960 0.003 0.000 0.571 222 G HA3 -0.017 3.945 3.960 0.003 0.000 0.571 222 G C -0.238 174.728 174.900 0.110 0.000 1.370 222 G CA 0.108 45.270 45.100 0.102 0.000 0.856 222 G HN 0.799 nan 8.290 nan 0.000 0.538 223 E N -0.370 119.886 120.200 0.092 0.000 2.693 223 E HA 0.226 4.578 4.350 0.003 0.000 0.214 223 E C 1.293 177.949 176.600 0.094 0.000 0.990 223 E CA 0.618 57.072 56.400 0.091 0.000 1.047 223 E CB 0.547 30.285 29.700 0.062 0.000 1.039 223 E HN 0.832 nan 8.360 nan 0.000 0.475 224 S N -0.033 115.727 115.700 0.101 0.000 2.671 224 S HA 0.365 4.837 4.470 0.003 0.000 0.272 224 S C 0.642 175.340 174.600 0.164 0.000 1.174 224 S CA -0.779 57.473 58.200 0.086 0.000 1.004 224 S CB 0.860 64.075 63.200 0.025 0.000 1.077 224 S HN 0.033 nan 8.310 nan 0.000 0.553 225 M N 1.502 121.197 119.600 0.159 0.000 2.274 225 M HA 0.165 4.647 4.480 0.003 0.000 0.377 225 M C -0.514 176.062 176.300 0.460 0.000 1.428 225 M CA -0.316 55.158 55.300 0.290 0.000 0.907 225 M CB -1.017 31.742 32.600 0.265 0.000 1.974 225 M HN 0.595 nan 8.290 nan 0.000 0.479 226 F N 4.542 124.644 119.950 0.255 0.000 2.496 226 F HA 0.218 4.747 4.527 0.003 0.000 0.344 226 F C 0.530 176.442 175.800 0.187 0.000 1.155 226 F CA 0.296 58.417 58.000 0.202 0.000 1.302 226 F CB 0.364 39.439 39.000 0.126 0.000 1.159 226 F HN 0.692 nan 8.300 nan 0.000 0.595 227 N N 3.978 122.297 118.700 -0.634 0.000 2.710 227 N HA 0.163 4.905 4.740 0.003 0.000 0.244 227 N C 0.790 175.908 175.510 -0.652 0.000 1.321 227 N CA -0.482 52.226 53.050 -0.569 0.000 0.758 227 N CB 0.423 38.396 38.487 -0.857 0.000 1.284 227 N HN 0.748 nan 8.380 nan 0.000 0.530 228 R N 2.224 122.486 120.500 -0.397 0.000 2.094 228 R HA -0.179 4.163 4.340 0.003 0.000 0.239 228 R C 1.760 177.963 176.300 -0.162 0.000 1.137 228 R CA 2.383 58.379 56.100 -0.173 0.000 0.943 228 R CB -0.231 30.119 30.300 0.084 0.000 0.850 228 R HN 0.526 nan 8.270 nan 0.000 0.433 229 A N 1.024 123.730 122.820 -0.190 0.000 1.908 229 A HA -0.234 4.087 4.320 0.003 0.000 0.218 229 A C 2.162 179.701 177.584 -0.074 0.000 1.181 229 A CA 1.873 53.834 52.037 -0.126 0.000 0.627 229 A CB -0.584 18.286 19.000 -0.218 0.000 0.818 229 A HN 0.489 nan 8.150 nan 0.000 0.445 230 K N -1.017 119.260 120.400 -0.205 0.000 2.057 230 K HA -0.122 4.200 4.320 0.003 0.000 0.207 230 K C 1.790 178.298 176.600 -0.152 0.000 1.049 230 K CA 1.250 57.422 56.287 -0.192 0.000 0.931 230 K CB -0.249 32.063 32.500 -0.314 0.000 0.714 230 K HN 0.280 nan 8.250 nan 0.000 0.440 231 L N 1.399 122.513 121.223 -0.182 0.000 2.042 231 L HA -0.183 4.159 4.340 0.003 0.000 0.210 231 L C 2.094 178.952 176.870 -0.019 0.000 1.076 231 L CA 1.555 56.321 54.840 -0.124 0.000 0.749 231 L CB -0.832 41.147 42.059 -0.135 0.000 0.893 231 L HN 0.272 nan 8.230 nan 0.000 0.432 232 L N -1.031 120.228 121.223 0.059 0.000 2.046 232 L HA -0.231 4.111 4.340 0.003 0.000 0.208 232 L C 2.319 179.267 176.870 0.131 0.000 1.077 232 L CA 0.992 55.955 54.840 0.203 0.000 0.747 232 L CB -0.696 41.517 42.059 0.256 0.000 0.896 232 L HN 0.332 nan 8.230 nan 0.000 0.432 233 N N 0.071 118.794 118.700 0.038 0.000 2.069 233 N HA -0.153 4.589 4.740 0.003 0.000 0.191 233 N C 1.920 177.439 175.510 0.015 0.000 1.031 233 N CA 1.298 54.373 53.050 0.041 0.000 0.852 233 N CB -0.534 37.953 38.487 -0.001 0.000 1.018 233 N HN 0.085 nan 8.380 nan 0.000 0.423 234 V N 0.783 120.613 119.914 -0.140 0.000 2.332 234 V HA -0.195 3.926 4.120 0.003 0.000 0.248 234 V C 2.416 178.413 176.094 -0.162 0.000 1.055 234 V CA 2.083 64.169 62.300 -0.357 0.000 1.038 234 V CB -1.293 30.201 31.823 -0.548 0.000 0.651 234 V HN 0.374 nan 8.190 nan 0.000 0.450 235 G N -0.997 107.773 108.800 -0.050 0.000 2.422 235 G HA2 -0.319 3.643 3.960 0.003 0.000 0.218 235 G HA3 -0.319 3.643 3.960 0.003 0.000 0.218 235 G C 1.551 176.405 174.900 -0.076 0.000 1.146 235 G CA 1.001 46.080 45.100 -0.035 0.000 0.769 235 G HN 0.516 nan 8.290 nan 0.000 0.547 236 F N 1.394 121.215 119.950 -0.215 0.000 2.102 236 F HA 0.040 4.568 4.527 0.003 0.000 0.298 236 F C 2.662 178.319 175.800 -0.238 0.000 1.105 236 F CA 1.889 59.630 58.000 -0.432 0.000 1.239 236 F CB -0.032 38.465 39.000 -0.838 0.000 0.991 236 F HN 0.014 nan 8.300 nan 0.000 0.474 237 K N -0.138 120.274 120.400 0.020 0.000 2.057 237 K HA -0.130 4.191 4.320 0.003 0.000 0.206 237 K C 1.992 178.567 176.600 -0.041 0.000 1.050 237 K CA 1.379 57.669 56.287 0.005 0.000 0.935 237 K CB -0.214 32.419 32.500 0.222 0.000 0.715 237 K HN 0.260 nan 8.250 nan 0.000 0.439 238 E N 0.603 120.780 120.200 -0.038 0.000 2.107 238 E HA -0.113 4.238 4.350 0.003 0.000 0.191 238 E C 1.989 178.497 176.600 -0.154 0.000 0.982 238 E CA 0.894 57.274 56.400 -0.033 0.000 0.809 238 E CB -0.119 29.579 29.700 -0.005 0.000 0.756 238 E HN 0.267 nan 8.360 nan 0.000 0.459 239 A N 1.294 123.898 122.820 -0.360 0.000 1.902 239 A HA -0.123 4.199 4.320 0.003 0.000 0.217 239 A C 2.349 179.933 177.584 -0.000 0.000 1.181 239 A CA 0.981 52.695 52.037 -0.540 0.000 0.623 239 A CB -0.725 17.796 19.000 -0.798 0.000 0.818 239 A HN 0.186 nan 8.150 nan 0.000 0.443 240 L N -0.825 120.378 121.223 -0.033 0.000 2.191 240 L HA -0.165 4.177 4.340 0.003 0.000 0.212 240 L C 2.215 179.098 176.870 0.021 0.000 1.103 240 L CA 1.301 56.151 54.840 0.016 0.000 0.769 240 L CB -0.301 41.650 42.059 -0.179 0.000 0.908 240 L HN 0.358 nan 8.230 nan 0.000 0.438 241 K N -0.667 119.744 120.400 0.018 0.000 2.504 241 K HA -0.106 4.215 4.320 0.003 0.000 0.195 241 K C 1.066 177.709 176.600 0.071 0.000 1.036 241 K CA 0.542 56.852 56.287 0.038 0.000 0.984 241 K CB 0.098 32.626 32.500 0.046 0.000 0.788 241 K HN 0.192 nan 8.250 nan 0.000 0.488 242 D N -1.039 119.435 120.400 0.122 0.000 2.369 242 D HA 0.026 4.667 4.640 0.003 0.000 0.231 242 D C -0.503 175.906 176.300 0.183 0.000 0.967 242 D CA 0.835 54.947 54.000 0.186 0.000 0.905 242 D CB 0.440 41.443 40.800 0.339 0.000 1.044 242 D HN -0.038 nan 8.370 nan 0.000 0.487 243 Y N 0.212 120.458 120.300 -0.090 0.000 2.638 243 Y HA 0.174 4.726 4.550 0.003 0.000 0.335 243 Y C -1.325 174.348 175.900 -0.379 0.000 1.155 243 Y CA -1.344 56.546 58.100 -0.351 0.000 1.046 243 Y CB 1.287 39.303 38.460 -0.740 0.000 1.303 243 Y HN -0.176 nan 8.280 nan 0.000 0.460 244 D N 2.197 122.120 120.400 -0.794 0.000 2.934 244 D HA 0.034 4.675 4.640 0.003 0.000 0.237 244 D C -0.632 175.368 176.300 -0.499 0.000 1.158 244 D CA 0.082 53.753 54.000 -0.548 0.000 0.971 244 D CB -1.172 39.327 40.800 -0.502 0.000 1.123 244 D HN 0.331 nan 8.370 nan 0.000 0.467 245 Y N 1.400 121.596 120.300 -0.173 0.000 2.578 245 Y HA -0.024 4.527 4.550 0.003 0.000 0.339 245 Y C 1.759 177.552 175.900 -0.179 0.000 1.231 245 Y CA -0.069 57.912 58.100 -0.199 0.000 1.461 245 Y CB 0.500 38.697 38.460 -0.438 0.000 1.323 245 Y HN 0.212 nan 8.280 nan 0.000 0.590 246 N N -0.363 118.340 118.700 0.005 0.000 2.181 246 N HA 0.129 4.871 4.740 0.003 0.000 0.207 246 N C -0.799 174.772 175.510 0.102 0.000 1.182 246 N CA -0.156 52.948 53.050 0.091 0.000 0.893 246 N CB 0.509 39.038 38.487 0.070 0.000 1.032 246 N HN 0.399 nan 8.380 nan 0.000 0.513 247 c N 0.243 118.749 118.600 -0.157 0.000 2.797 247 c HA 0.768 5.340 4.570 0.003 0.000 0.306 247 c C -1.953 171.739 174.090 -0.663 0.000 1.207 247 c CA -0.988 55.258 56.329 -0.138 0.000 1.507 247 c CB -0.016 42.498 42.510 0.007 0.000 2.028 247 c HN 0.269 nan 8.230 nan 0.000 0.475 248 F N 4.209 124.116 119.950 -0.072 0.000 2.536 248 F HA 0.555 5.084 4.527 0.003 0.000 0.322 248 F C -0.053 175.459 175.800 -0.479 0.000 1.144 248 F CA -0.733 57.042 58.000 -0.375 0.000 0.924 248 F CB 1.914 40.589 39.000 -0.542 0.000 1.181 248 F HN 0.306 nan 8.300 nan 0.000 0.438 249 V N 4.375 124.073 119.914 -0.359 0.000 2.370 249 V HA 0.371 4.493 4.120 0.003 0.000 0.283 249 V C -0.644 175.243 176.094 -0.345 0.000 1.023 249 V CA -0.773 61.384 62.300 -0.237 0.000 0.857 249 V CB 1.027 32.806 31.823 -0.073 0.000 0.985 249 V HN 0.471 nan 8.190 nan 0.000 0.443 250 F N 3.328 123.334 119.950 0.094 0.000 2.404 250 F HA 0.633 5.161 4.527 0.003 0.000 0.354 250 F C 0.555 176.378 175.800 0.039 0.000 1.122 250 F CA -0.125 57.935 58.000 0.100 0.000 1.080 250 F CB 1.817 40.930 39.000 0.188 0.000 1.131 250 F HN 0.432 nan 8.300 nan 0.000 0.471 251 S N 2.280 118.092 115.700 0.188 0.000 2.547 251 S HA 0.418 4.890 4.470 0.003 0.000 0.281 251 S C -1.014 173.651 174.600 0.108 0.000 1.118 251 S CA -0.937 57.358 58.200 0.159 0.000 0.947 251 S CB 0.954 64.324 63.200 0.284 0.000 1.053 251 S HN 0.491 nan 8.310 nan 0.000 0.482 252 D N 2.151 122.628 120.400 0.128 0.000 2.368 252 D HA 0.067 4.709 4.640 0.003 0.000 0.240 252 D C 1.192 177.540 176.300 0.079 0.000 1.169 252 D CA -0.086 53.977 54.000 0.104 0.000 0.906 252 D CB 1.319 42.191 40.800 0.121 0.000 1.187 252 D HN 0.288 nan 8.370 nan 0.000 0.435 253 V N 1.239 121.175 119.914 0.037 0.000 3.217 253 V HA -0.129 3.993 4.120 0.003 0.000 0.264 253 V C 0.672 176.877 176.094 0.186 0.000 1.135 253 V CA 1.377 63.684 62.300 0.012 0.000 1.142 253 V CB -0.281 31.590 31.823 0.079 0.000 0.754 253 V HN 0.524 nan 8.190 nan 0.000 0.484 254 D N -1.219 119.255 120.400 0.122 0.000 2.462 254 D HA 0.160 4.802 4.640 0.003 0.000 0.221 254 D C -0.136 176.194 176.300 0.049 0.000 1.173 254 D CA -0.259 53.719 54.000 -0.037 0.000 0.831 254 D CB 0.091 40.742 40.800 -0.248 0.000 1.001 254 D HN 0.281 nan 8.370 nan 0.000 0.499 255 L N 1.474 122.837 121.223 0.233 0.000 2.305 255 L HA 0.440 4.782 4.340 0.003 0.000 0.284 255 L C -0.657 176.367 176.870 0.257 0.000 1.013 255 L CA -0.922 54.051 54.840 0.222 0.000 0.819 255 L CB 1.483 43.672 42.059 0.216 0.000 1.227 255 L HN 0.045 nan 8.230 nan 0.000 0.417 256 I N 5.653 126.319 120.570 0.159 0.000 2.465 256 I HA 0.427 4.598 4.170 0.003 0.000 0.291 256 I C -2.324 173.786 176.117 -0.011 0.000 1.014 256 I CA -2.213 59.101 61.300 0.024 0.000 1.093 256 I CB 2.026 39.991 38.000 -0.058 0.000 1.267 256 I HN 0.337 nan 8.210 nan 0.000 0.431 257 P HA 0.313 nan 4.420 nan 0.000 0.280 257 P C 0.021 177.270 177.300 -0.085 0.000 1.244 257 P CA -0.400 62.697 63.100 -0.006 0.000 0.784 257 P CB 1.249 32.968 31.700 0.032 0.000 0.913 258 M N 1.029 120.601 119.600 -0.046 0.000 2.495 258 M HA 0.103 4.585 4.480 0.003 0.000 0.237 258 M C 0.669 176.932 176.300 -0.062 0.000 1.131 258 M CA 0.584 55.837 55.300 -0.079 0.000 1.032 258 M CB -0.068 32.495 32.600 -0.062 0.000 1.513 258 M HN 0.328 nan 8.290 nan 0.000 0.488 259 N N 0.616 119.300 118.700 -0.027 0.000 2.478 259 N HA 0.037 4.779 4.740 0.003 0.000 0.291 259 N C -0.804 174.732 175.510 0.044 0.000 1.090 259 N CA -0.117 52.938 53.050 0.010 0.000 0.911 259 N CB 1.343 39.839 38.487 0.014 0.000 1.546 259 N HN 0.047 nan 8.380 nan 0.000 0.500 260 D N 1.665 122.094 120.400 0.047 0.000 2.392 260 D HA -0.108 4.534 4.640 0.003 0.000 0.228 260 D C 0.616 176.926 176.300 0.016 0.000 1.003 260 D CA 1.030 55.028 54.000 -0.004 0.000 0.917 260 D CB -0.151 40.613 40.800 -0.060 0.000 0.890 260 D HN 0.539 nan 8.370 nan 0.000 0.532 261 H N -0.555 118.517 119.070 0.003 0.000 2.551 261 H HA 0.131 4.690 4.556 0.004 0.000 0.266 261 H C 0.301 175.668 175.328 0.065 0.000 0.977 261 H CA 0.248 56.316 56.048 0.032 0.000 1.163 261 H CB -0.194 29.583 29.762 0.025 0.000 1.381 261 H HN 0.013 nan 8.280 nan 0.000 0.581 262 N N 1.571 120.367 118.700 0.160 0.000 2.807 262 N HA -0.027 4.715 4.740 0.003 0.000 0.259 262 N C -0.810 174.838 175.510 0.230 0.000 1.149 262 N CA -0.038 53.110 53.050 0.162 0.000 1.042 262 N CB -0.202 38.372 38.487 0.144 0.000 1.367 262 N HN 0.069 nan 8.380 nan 0.000 0.516 263 T N 3.091 117.781 114.554 0.226 0.000 2.867 263 T HA -0.049 4.303 4.350 0.003 0.000 0.297 263 T C 0.278 175.177 174.700 0.332 0.000 0.989 263 T CA 0.338 62.578 62.100 0.234 0.000 1.159 263 T CB 0.142 69.110 68.868 0.166 0.000 0.928 263 T HN 0.217 nan 8.240 nan 0.000 0.538 264 Y N 4.755 125.059 120.300 0.006 0.000 2.735 264 Y HA 0.267 4.819 4.550 0.002 0.000 0.354 264 Y C 1.204 177.102 175.900 -0.003 0.000 1.288 264 Y CA -0.968 57.139 58.100 0.012 0.000 1.836 264 Y CB -0.677 37.758 38.460 -0.042 0.000 1.920 264 Y HN 0.583 nan 8.280 nan 0.000 0.438 265 R N -1.447 119.109 120.500 0.094 0.000 2.846 265 R HA 0.811 5.153 4.340 0.003 0.000 0.263 265 R C -1.384 174.929 176.300 0.020 0.000 1.080 265 R CA -0.763 55.293 56.100 -0.073 0.000 0.961 265 R CB 0.559 30.576 30.300 -0.473 0.000 1.231 265 R HN 0.155 nan 8.270 nan 0.000 0.465 266 c N 0.436 118.999 118.600 -0.061 0.000 2.351 266 c HA 0.713 5.285 4.570 0.003 0.000 0.359 266 c C -0.463 173.606 174.090 -0.034 0.000 1.193 266 c CA -0.308 56.101 56.329 0.134 0.000 2.270 266 c CB 0.057 42.666 42.510 0.166 0.000 2.369 266 c HN 0.580 nan 8.230 nan 0.000 0.553 267 F N -0.112 119.890 119.950 0.086 0.000 2.835 267 F HA 0.355 4.883 4.527 0.001 0.000 0.373 267 F C 1.623 177.484 175.800 0.101 0.000 1.209 267 F CA -0.673 57.378 58.000 0.086 0.000 1.082 267 F CB 0.045 39.089 39.000 0.073 0.000 1.472 267 F HN 0.468 nan 8.300 nan 0.000 0.519 268 S N -0.783 115.108 115.700 0.318 0.000 2.400 268 S HA -0.069 4.403 4.470 0.003 0.000 0.232 268 S C 0.304 175.007 174.600 0.171 0.000 1.025 268 S CA 0.994 59.312 58.200 0.196 0.000 0.993 268 S CB -0.230 63.067 63.200 0.161 0.000 0.808 268 S HN 0.351 nan 8.310 nan 0.000 0.478 269 Q N -0.234 119.679 119.800 0.188 0.000 2.433 269 Q HA 0.445 4.787 4.340 0.003 0.000 0.279 269 Q C -3.003 173.103 176.000 0.176 0.000 1.105 269 Q CA -2.687 53.197 55.803 0.136 0.000 0.815 269 Q CB 0.660 29.447 28.738 0.082 0.000 1.403 269 Q HN -0.041 nan 8.270 nan 0.000 0.435 270 P HA -0.041 nan 4.420 nan 0.000 0.261 270 P C -0.491 176.982 177.300 0.288 0.000 1.173 270 P CA 0.426 63.673 63.100 0.244 0.000 0.760 270 P CB 0.424 32.198 31.700 0.123 0.000 0.783 271 R N 2.788 123.491 120.500 0.339 0.000 2.393 271 R HA 0.307 4.648 4.340 0.003 0.000 0.310 271 R C -0.742 175.694 176.300 0.227 0.000 0.968 271 R CA -0.423 55.801 56.100 0.207 0.000 0.867 271 R CB 0.319 30.696 30.300 0.128 0.000 1.124 271 R HN 0.536 nan 8.270 nan 0.000 0.450 272 H N 5.742 124.857 119.070 0.076 0.000 2.504 272 H HA 0.282 4.840 4.556 0.003 0.000 0.322 272 H C 0.257 175.523 175.328 -0.103 0.000 1.055 272 H CA -0.463 55.536 56.048 -0.081 0.000 1.231 272 H CB 1.018 30.846 29.762 0.110 0.000 1.417 272 H HN 0.670 nan 8.280 nan 0.000 0.472 273 I N 2.826 123.181 120.570 -0.359 0.000 2.810 273 I HA -0.098 4.074 4.170 0.003 0.000 0.262 273 I C 1.065 176.971 176.117 -0.352 0.000 1.131 273 I CA 0.299 61.402 61.300 -0.328 0.000 1.453 273 I CB 0.120 37.922 38.000 -0.330 0.000 1.161 273 I HN 0.459 nan 8.210 nan 0.000 0.444 274 S N 2.133 117.588 115.700 -0.408 0.000 4.087 274 S HA 0.170 4.642 4.470 0.003 0.000 0.213 274 S C 0.935 175.363 174.600 -0.286 0.000 1.415 274 S CA -0.518 57.561 58.200 -0.201 0.000 0.893 274 S CB -0.111 63.076 63.200 -0.023 0.000 1.529 274 S HN 0.287 nan 8.310 nan 0.000 0.457 275 V N -1.266 118.487 119.914 -0.269 0.000 3.406 275 V HA 0.605 4.727 4.120 0.003 0.000 0.263 275 V C 0.779 176.906 176.094 0.056 0.000 1.172 275 V CA 0.495 62.723 62.300 -0.120 0.000 1.140 275 V CB -0.674 31.096 31.823 -0.089 0.000 0.784 275 V HN 0.890 nan 8.190 nan 0.000 0.467 276 A N 0.978 123.847 122.820 0.082 0.000 3.156 276 A HA 0.743 5.065 4.320 0.003 0.000 0.311 276 A C -0.348 177.339 177.584 0.172 0.000 1.129 276 A CA -0.504 51.628 52.037 0.157 0.000 0.809 276 A CB 0.225 19.340 19.000 0.191 0.000 1.257 276 A HN 0.382 nan 8.150 nan 0.000 0.491 277 M N 1.434 121.074 119.600 0.068 0.000 2.233 277 M HA 0.166 4.648 4.480 0.003 0.000 0.350 277 M C 1.219 177.215 176.300 -0.507 0.000 1.176 277 M CA -0.386 54.846 55.300 -0.115 0.000 1.150 277 M CB 0.724 33.249 32.600 -0.125 0.000 1.530 277 M HN 0.718 nan 8.290 nan 0.000 0.459 278 D N 2.538 122.516 120.400 -0.704 0.000 2.123 278 D HA -0.253 4.389 4.640 0.003 0.000 0.196 278 D C 1.389 177.251 176.300 -0.731 0.000 0.992 278 D CA 1.835 55.121 54.000 -1.189 0.000 0.833 278 D CB -0.466 40.000 40.800 -0.556 0.000 0.954 278 D HN 0.737 nan 8.370 nan 0.000 0.455 279 K N -0.130 119.935 120.400 -0.559 0.000 2.362 279 K HA -0.062 4.260 4.320 0.003 0.000 0.200 279 K C 0.943 177.279 176.600 -0.439 0.000 1.046 279 K CA 0.662 56.640 56.287 -0.515 0.000 0.952 279 K CB -0.501 31.627 32.500 -0.620 0.000 0.753 279 K HN 0.256 nan 8.250 nan 0.000 0.466 280 F N 1.115 120.911 119.950 -0.257 0.000 2.684 280 F HA 0.306 4.834 4.527 0.002 0.000 0.298 280 F C 0.811 176.500 175.800 -0.185 0.000 1.120 280 F CA -0.342 57.540 58.000 -0.196 0.000 1.332 280 F CB 1.118 39.997 39.000 -0.202 0.000 0.986 280 F HN 0.253 nan 8.300 nan 0.000 0.524 281 G N 0.281 109.009 108.800 -0.121 0.000 2.249 281 G HA2 -0.366 3.596 3.960 0.003 0.000 0.273 281 G HA3 -0.366 3.596 3.960 0.003 0.000 0.273 281 G C 0.287 175.214 174.900 0.045 0.000 1.036 281 G CA 0.040 45.101 45.100 -0.065 0.000 0.824 281 G HN 0.517 nan 8.290 nan 0.000 0.504 282 F N -1.687 118.292 119.950 0.048 0.000 3.090 282 F HA -0.180 4.351 4.527 0.005 0.000 0.282 282 F C 0.926 176.750 175.800 0.040 0.000 0.923 282 F CA 1.305 59.326 58.000 0.034 0.000 0.977 282 F CB -1.743 37.262 39.000 0.008 0.000 0.954 282 F HN 0.672 nan 8.300 nan 0.000 0.695 283 S N 0.078 115.863 115.700 0.141 0.000 2.540 283 S HA 0.624 5.096 4.470 0.003 0.000 0.275 283 S C -0.412 174.207 174.600 0.031 0.000 1.123 283 S CA -0.857 57.397 58.200 0.090 0.000 0.907 283 S CB 1.311 64.549 63.200 0.065 0.000 1.081 283 S HN 0.274 nan 8.310 nan 0.000 0.476 284 L N 5.644 126.874 121.223 0.013 0.000 2.559 284 L HA 0.158 4.500 4.340 0.003 0.000 0.274 284 L C -0.879 175.871 176.870 -0.199 0.000 1.205 284 L CA -0.954 53.853 54.840 -0.055 0.000 0.907 284 L CB 0.827 42.892 42.059 0.010 0.000 1.153 284 L HN 0.679 nan 8.230 nan 0.000 0.490 285 P HA -0.123 nan 4.420 nan 0.000 0.217 285 P C -0.848 176.357 177.300 -0.158 0.000 1.151 285 P CA 1.331 64.104 63.100 -0.545 0.000 0.828 285 P CB 0.161 31.157 31.700 -1.173 0.000 0.788 286 Y N -6.396 113.789 120.300 -0.191 0.000 2.565 286 Y HA 0.378 4.931 4.550 0.003 0.000 0.330 286 Y C 0.783 176.646 175.900 -0.063 0.000 1.150 286 Y CA -1.160 56.873 58.100 -0.112 0.000 1.055 286 Y CB 0.186 38.574 38.460 -0.120 0.000 1.337 286 Y HN -0.351 nan 8.280 nan 0.000 0.457 287 V N 1.788 121.752 119.914 0.082 0.000 2.527 287 V HA -0.309 3.813 4.120 0.003 0.000 0.255 287 V C 1.215 177.269 176.094 -0.067 0.000 1.081 287 V CA 2.849 65.163 62.300 0.024 0.000 1.092 287 V CB -0.321 31.525 31.823 0.039 0.000 0.673 287 V HN 0.968 nan 8.190 nan 0.000 0.470 288 Q N -1.707 118.013 119.800 -0.134 0.000 2.360 288 Q HA 0.132 4.474 4.340 0.003 0.000 0.202 288 Q C 0.371 176.067 176.000 -0.507 0.000 0.915 288 Q CA -0.151 55.231 55.803 -0.701 0.000 0.943 288 Q CB -0.028 28.118 28.738 -0.986 0.000 1.064 288 Q HN 0.766 nan 8.270 nan 0.000 0.511 289 Y N 0.199 120.028 120.300 -0.785 0.000 2.729 289 Y HA -0.055 4.497 4.550 0.002 0.000 0.331 289 Y C 0.038 175.598 175.900 -0.567 0.000 1.208 289 Y CA 0.138 57.698 58.100 -0.901 0.000 1.521 289 Y CB 0.179 37.955 38.460 -1.141 0.000 1.233 289 Y HN 0.112 nan 8.280 nan 0.000 0.539 290 F N 4.837 124.103 119.950 -1.140 0.000 2.775 290 F HA 0.452 4.981 4.527 0.002 0.000 0.313 290 F C 0.762 176.062 175.800 -0.833 0.000 1.121 290 F CA -0.406 56.971 58.000 -1.038 0.000 1.206 290 F CB -0.090 38.605 39.000 -0.508 0.000 1.052 290 F HN 0.576 nan 8.300 nan 0.000 0.524 291 G N -0.397 107.687 108.800 -1.193 0.000 2.547 291 G HA2 0.456 4.417 3.960 0.003 0.000 0.291 291 G HA3 0.456 4.417 3.960 0.003 0.000 0.291 291 G C 0.753 175.578 174.900 -0.125 0.000 1.211 291 G CA 0.208 44.918 45.100 -0.651 0.000 0.950 291 G HN 0.797 nan 8.290 nan 0.000 0.504 292 G N -1.732 107.061 108.800 -0.012 0.000 4.315 292 G HA2 -0.133 3.829 3.960 0.003 0.000 0.280 292 G HA3 -0.133 3.829 3.960 0.003 0.000 0.280 292 G C -0.069 174.850 174.900 0.033 0.000 1.649 292 G CA 0.491 45.643 45.100 0.087 0.000 1.108 292 G HN 1.699 nan 8.290 nan 0.000 0.667 293 V N 1.538 121.439 119.914 -0.021 0.000 2.709 293 V HA 0.801 4.923 4.120 0.003 0.000 0.308 293 V C 0.120 176.110 176.094 -0.172 0.000 1.062 293 V CA 0.289 62.543 62.300 -0.077 0.000 0.901 293 V CB 1.619 33.364 31.823 -0.129 0.000 1.003 293 V HN 1.808 nan 8.190 nan 0.000 0.425 294 S N 2.238 117.856 115.700 -0.136 0.000 2.625 294 S HA 0.984 5.456 4.470 0.003 0.000 0.271 294 S C -0.865 173.786 174.600 0.086 0.000 1.161 294 S CA -0.350 57.740 58.200 -0.183 0.000 0.820 294 S CB 2.274 65.097 63.200 -0.628 0.000 1.137 294 S HN 1.847 nan 8.310 nan 0.000 0.470 295 A N 0.605 123.535 122.820 0.183 0.000 2.459 295 A HA 0.800 5.122 4.320 0.003 0.000 0.296 295 A C -1.821 176.012 177.584 0.416 0.000 1.039 295 A CA -0.566 51.633 52.037 0.270 0.000 0.698 295 A CB 1.072 20.163 19.000 0.152 0.000 1.261 295 A HN 0.776 nan 8.150 nan 0.000 0.405 296 L N 1.597 123.123 121.223 0.506 0.000 2.408 296 L HA 0.600 4.942 4.340 0.003 0.000 0.268 296 L C 0.818 177.972 176.870 0.474 0.000 0.986 296 L CA -0.183 54.961 54.840 0.507 0.000 0.820 296 L CB 2.258 44.694 42.059 0.628 0.000 1.303 296 L HN 0.879 nan 8.230 nan 0.000 0.411 297 S N 1.207 117.140 115.700 0.388 0.000 2.608 297 S HA 0.175 4.647 4.470 0.003 0.000 0.261 297 S C 1.118 176.007 174.600 0.482 0.000 1.314 297 S CA -0.184 58.243 58.200 0.378 0.000 0.992 297 S CB 0.756 64.117 63.200 0.269 0.000 0.935 297 S HN 0.720 nan 8.310 nan 0.000 0.564 298 K N 0.155 120.880 120.400 0.542 0.000 2.063 298 K HA -0.180 4.142 4.320 0.003 0.000 0.208 298 K C 2.061 178.886 176.600 0.375 0.000 1.048 298 K CA 1.576 58.211 56.287 0.579 0.000 0.928 298 K CB -0.228 32.591 32.500 0.532 0.000 0.713 298 K HN 0.577 nan 8.250 nan 0.000 0.442 299 Q N 0.567 120.531 119.800 0.273 0.000 2.119 299 Q HA -0.151 4.191 4.340 0.003 0.000 0.201 299 Q C 2.057 178.150 176.000 0.156 0.000 0.972 299 Q CA 1.472 57.387 55.803 0.187 0.000 0.847 299 Q CB -0.108 28.716 28.738 0.143 0.000 0.903 299 Q HN 0.505 nan 8.270 nan 0.000 0.433 300 Q N -0.647 119.267 119.800 0.190 0.000 2.046 300 Q HA -0.111 4.231 4.340 0.003 0.000 0.200 300 Q C 1.848 177.920 176.000 0.121 0.000 0.975 300 Q CA 1.087 56.981 55.803 0.152 0.000 0.836 300 Q CB -0.224 28.633 28.738 0.198 0.000 0.896 300 Q HN 0.249 nan 8.270 nan 0.000 0.428 301 F N 1.188 121.132 119.950 -0.011 0.000 2.095 301 F HA -0.206 4.322 4.527 0.003 0.000 0.298 301 F C 1.759 177.379 175.800 -0.299 0.000 1.104 301 F CA 1.324 59.187 58.000 -0.228 0.000 1.232 301 F CB -0.078 38.651 39.000 -0.451 0.000 0.987 301 F HN -0.025 nan 8.300 nan 0.000 0.475 302 L N -0.251 120.947 121.223 -0.043 0.000 2.083 302 L HA -0.223 4.119 4.340 0.003 0.000 0.209 302 L C 2.631 179.433 176.870 -0.114 0.000 1.083 302 L CA 1.423 56.208 54.840 -0.090 0.000 0.752 302 L CB -1.040 41.060 42.059 0.068 0.000 0.899 302 L HN 0.268 nan 8.230 nan 0.000 0.433 303 S N 0.656 116.316 115.700 -0.066 0.000 2.442 303 S HA -0.137 4.335 4.470 0.003 0.000 0.236 303 S C 1.640 176.176 174.600 -0.107 0.000 1.007 303 S CA 1.073 59.238 58.200 -0.059 0.000 0.965 303 S CB -0.664 62.524 63.200 -0.021 0.000 0.773 303 S HN 0.646 nan 8.310 nan 0.000 0.504 304 I N -1.916 118.541 120.570 -0.189 0.000 3.904 304 I HA 0.417 4.589 4.170 0.003 0.000 0.333 304 I C 0.383 176.331 176.117 -0.283 0.000 1.361 304 I CA -0.113 61.058 61.300 -0.215 0.000 1.116 304 I CB -0.715 37.144 38.000 -0.235 0.000 1.028 304 I HN 0.174 nan 8.210 nan 0.000 0.398 305 N N 2.570 121.085 118.700 -0.307 0.000 2.740 305 N HA -0.152 4.590 4.740 0.003 0.000 0.248 305 N C 0.584 175.783 175.510 -0.519 0.000 1.062 305 N CA 1.010 53.873 53.050 -0.312 0.000 0.704 305 N CB -1.257 37.125 38.487 -0.175 0.000 0.968 305 N HN 1.021 nan 8.380 nan 0.000 0.547 306 G N -1.390 106.800 108.800 -1.017 0.000 2.601 306 G HA2 -0.278 3.684 3.960 0.003 0.000 0.261 306 G HA3 -0.278 3.684 3.960 0.003 0.000 0.261 306 G C -0.033 174.326 174.900 -0.901 0.000 1.289 306 G CA 0.198 44.231 45.100 -1.778 0.000 0.920 306 G HN 0.395 nan 8.290 nan 0.000 0.571 307 F N 2.197 121.746 119.950 -0.669 0.000 2.410 307 F HA 0.628 5.157 4.527 0.003 0.000 0.324 307 F C -1.204 174.420 175.800 -0.294 0.000 1.093 307 F CA -2.121 55.623 58.000 -0.427 0.000 1.028 307 F CB 0.507 39.291 39.000 -0.360 0.000 1.309 307 F HN 0.361 nan 8.300 nan 0.000 0.499 308 P HA 0.174 nan 4.420 nan 0.000 0.277 308 P C -0.476 176.810 177.300 -0.025 0.000 1.240 308 P CA -0.188 62.909 63.100 -0.006 0.000 0.798 308 P CB 1.191 32.941 31.700 0.085 0.000 0.979 309 N N 1.331 120.015 118.700 -0.027 0.000 2.282 309 N HA 0.014 4.756 4.740 0.003 0.000 0.185 309 N C 0.324 175.714 175.510 -0.200 0.000 1.099 309 N CA 0.279 53.260 53.050 -0.116 0.000 0.878 309 N CB -0.039 38.422 38.487 -0.042 0.000 0.993 309 N HN 0.394 nan 8.380 nan 0.000 0.481 310 N N 0.425 119.097 118.700 -0.046 0.000 2.322 310 N HA 0.021 4.763 4.740 0.003 0.000 0.216 310 N C -0.872 174.536 175.510 -0.169 0.000 1.144 310 N CA 0.080 53.100 53.050 -0.049 0.000 0.830 310 N CB -0.094 38.408 38.487 0.026 0.000 1.034 310 N HN 0.200 nan 8.380 nan 0.000 0.484 311 Y N -0.148 119.942 120.300 -0.350 0.000 2.491 311 Y HA 0.282 4.834 4.550 0.004 0.000 0.334 311 Y C -0.392 175.289 175.900 -0.365 0.000 0.969 311 Y CA -1.060 56.896 58.100 -0.240 0.000 1.241 311 Y CB 0.171 38.502 38.460 -0.215 0.000 1.105 311 Y HN -0.033 nan 8.280 nan 0.000 0.503 312 W N 2.408 123.750 121.300 0.070 0.000 2.469 312 W HA 0.622 5.284 4.660 0.004 0.000 0.320 312 W C 0.516 177.104 176.519 0.115 0.000 1.086 312 W CA -0.158 57.233 57.345 0.076 0.000 1.211 312 W CB 1.531 31.017 29.460 0.044 0.000 1.298 312 W HN 0.848 nan 8.180 nan 0.000 0.525 313 G N 1.591 110.615 108.800 0.372 0.000 2.757 313 G HA2 -0.267 3.695 3.960 0.003 0.000 0.638 313 G HA3 -0.267 3.695 3.960 0.003 0.000 0.638 313 G C -1.358 173.746 174.900 0.340 0.000 1.344 313 G CA -1.059 44.249 45.100 0.346 0.000 0.855 313 G HN 0.761 nan 8.290 nan 0.000 0.537 314 W N 1.188 122.577 121.300 0.149 0.000 2.190 314 W HA 0.525 5.187 4.660 0.003 0.000 0.330 314 W C 0.858 177.428 176.519 0.085 0.000 1.299 314 W CA 1.893 59.309 57.345 0.119 0.000 1.215 314 W CB 0.651 30.171 29.460 0.101 0.000 1.147 314 W HN 2.403 nan 8.180 nan 0.000 0.563 315 G N 2.845 111.260 108.800 -0.640 0.000 2.705 315 G HA2 0.363 4.325 3.960 0.003 0.000 0.686 315 G HA3 0.363 4.325 3.960 0.003 0.000 0.686 315 G C 0.542 175.244 174.900 -0.329 0.000 1.285 315 G CA 0.060 44.706 45.100 -0.756 0.000 0.800 315 G HN 2.122 nan 8.290 nan 0.000 0.611 316 G N 0.254 108.839 108.800 -0.359 0.000 2.347 316 G HA2 -0.216 3.745 3.960 0.003 0.000 0.247 316 G HA3 -0.216 3.745 3.960 0.003 0.000 0.247 316 G C 1.456 176.085 174.900 -0.451 0.000 1.037 316 G CA 1.517 46.481 45.100 -0.228 0.000 0.622 316 G HN 2.258 nan 8.290 nan 0.000 0.521 317 E N 2.094 121.906 120.200 -0.647 0.000 2.118 317 E HA -0.186 4.166 4.350 0.003 0.000 0.195 317 E C 1.830 178.026 176.600 -0.674 0.000 0.992 317 E CA 2.201 58.026 56.400 -0.960 0.000 0.804 317 E CB -0.723 28.550 29.700 -0.711 0.000 0.741 317 E HN 0.577 nan 8.360 nan 0.000 0.458 318 D N 1.492 121.588 120.400 -0.506 0.000 2.117 318 D HA -0.197 4.445 4.640 0.003 0.000 0.197 318 D C 1.416 177.536 176.300 -0.299 0.000 0.987 318 D CA 1.326 55.083 54.000 -0.405 0.000 0.829 318 D CB -0.644 39.903 40.800 -0.422 0.000 0.961 318 D HN 0.128 nan 8.370 nan 0.000 0.460 319 D N 0.610 120.856 120.400 -0.257 0.000 2.144 319 D HA -0.157 4.485 4.640 0.003 0.000 0.200 319 D C 1.686 177.869 176.300 -0.196 0.000 0.978 319 D CA 1.027 54.934 54.000 -0.155 0.000 0.833 319 D CB -0.390 40.351 40.800 -0.098 0.000 0.961 319 D HN 0.328 nan 8.370 nan 0.000 0.470 320 D N 0.746 120.962 120.400 -0.306 0.000 2.123 320 D HA -0.130 4.511 4.640 0.003 0.000 0.196 320 D C 2.263 178.359 176.300 -0.340 0.000 0.992 320 D CA 0.600 54.421 54.000 -0.298 0.000 0.833 320 D CB 0.008 40.525 40.800 -0.473 0.000 0.954 320 D HN 0.201 nan 8.370 nan 0.000 0.455 321 I N -0.041 120.285 120.570 -0.407 0.000 2.286 321 I HA -0.267 3.905 4.170 0.003 0.000 0.248 321 I C 2.419 178.264 176.117 -0.453 0.000 1.115 321 I CA 0.767 61.817 61.300 -0.416 0.000 1.392 321 I CB -0.425 37.260 38.000 -0.524 0.000 1.065 321 I HN 0.090 nan 8.210 nan 0.000 0.418 322 Y N 2.169 122.145 120.300 -0.540 0.000 2.181 322 Y HA -0.273 4.279 4.550 0.002 0.000 0.288 322 Y C 2.461 178.021 175.900 -0.566 0.000 1.146 322 Y CA 1.689 59.437 58.100 -0.587 0.000 1.164 322 Y CB -0.196 38.002 38.460 -0.437 0.000 0.982 322 Y HN 0.177 nan 8.280 nan 0.000 0.515 323 N N 0.488 118.926 118.700 -0.436 0.000 2.104 323 N HA -0.188 4.554 4.740 0.003 0.000 0.190 323 N C 1.869 176.575 175.510 -1.340 0.000 1.024 323 N CA 1.722 54.161 53.050 -1.018 0.000 0.853 323 N CB -0.410 37.548 38.487 -0.882 0.000 1.008 323 N HN 0.441 nan 8.380 nan 0.000 0.424 324 R N 0.678 120.742 120.500 -0.727 0.000 2.083 324 R HA -0.061 4.280 4.340 0.003 0.000 0.237 324 R C 2.390 178.456 176.300 -0.390 0.000 1.137 324 R CA 0.972 56.805 56.100 -0.445 0.000 0.951 324 R CB -0.584 29.541 30.300 -0.291 0.000 0.851 324 R HN 0.228 nan 8.270 nan 0.000 0.434 325 L N 0.238 121.174 121.223 -0.479 0.000 1.955 325 L HA -0.221 4.121 4.340 0.003 0.000 0.213 325 L C 2.798 179.452 176.870 -0.360 0.000 1.072 325 L CA 1.557 56.142 54.840 -0.424 0.000 0.755 325 L CB -0.862 40.828 42.059 -0.614 0.000 0.888 325 L HN 0.269 nan 8.230 nan 0.000 0.432 326 A N -0.035 122.484 122.820 -0.502 0.000 1.917 326 A HA -0.229 4.092 4.320 0.003 0.000 0.219 326 A C 2.183 179.804 177.584 0.061 0.000 1.182 326 A CA 1.721 53.602 52.037 -0.260 0.000 0.633 326 A CB -1.045 17.797 19.000 -0.263 0.000 0.819 326 A HN 0.426 nan 8.150 nan 0.000 0.448 327 F N -1.050 118.820 119.950 -0.133 0.000 2.293 327 F HA -0.083 4.446 4.527 0.003 0.000 0.300 327 F C 2.189 177.941 175.800 -0.080 0.000 1.086 327 F CA 0.309 58.257 58.000 -0.087 0.000 1.375 327 F CB -0.009 38.946 39.000 -0.074 0.000 1.045 327 F HN 0.093 nan 8.300 nan 0.000 0.516 328 R N 0.749 121.295 120.500 0.078 0.000 2.391 328 R HA 0.124 4.466 4.340 0.003 0.000 0.249 328 R C 1.244 177.543 176.300 -0.003 0.000 0.957 328 R CA 0.604 56.715 56.100 0.017 0.000 1.093 328 R CB -0.296 29.988 30.300 -0.028 0.000 1.156 328 R HN 0.373 nan 8.270 nan 0.000 0.526 329 G N 1.401 110.205 108.800 0.006 0.000 2.166 329 G HA2 -0.316 3.646 3.960 0.003 0.000 0.260 329 G HA3 -0.316 3.646 3.960 0.003 0.000 0.260 329 G C 0.261 175.141 174.900 -0.032 0.000 0.986 329 G CA 0.573 45.669 45.100 -0.006 0.000 0.683 329 G HN 0.259 nan 8.290 nan 0.000 0.527 330 M N 0.506 120.062 119.600 -0.073 0.000 2.471 330 M HA 0.595 5.077 4.480 0.003 0.000 0.309 330 M C 0.815 177.035 176.300 -0.134 0.000 1.186 330 M CA -0.128 55.123 55.300 -0.082 0.000 1.008 330 M CB 1.776 34.324 32.600 -0.086 0.000 1.551 330 M HN 0.441 nan 8.290 nan 0.000 0.477 331 S N -0.153 115.488 115.700 -0.097 0.000 2.677 331 S HA 0.769 5.240 4.470 0.003 0.000 0.304 331 S C -0.797 173.748 174.600 -0.091 0.000 1.108 331 S CA -0.995 57.142 58.200 -0.104 0.000 0.944 331 S CB 1.579 64.762 63.200 -0.029 0.000 1.127 331 S HN 0.435 nan 8.310 nan 0.000 0.511 332 V N 1.991 121.869 119.914 -0.060 0.000 2.394 332 V HA 0.598 4.719 4.120 0.003 0.000 0.282 332 V C 0.372 176.509 176.094 0.072 0.000 1.031 332 V CA -0.471 61.844 62.300 0.024 0.000 0.881 332 V CB 1.247 33.115 31.823 0.075 0.000 0.982 332 V HN 0.990 nan 8.190 nan 0.000 0.451 333 S N 6.526 122.267 115.700 0.069 0.000 2.554 333 S HA 0.712 5.184 4.470 0.003 0.000 0.278 333 S C -0.378 174.200 174.600 -0.038 0.000 1.242 333 S CA -0.654 57.540 58.200 -0.009 0.000 1.051 333 S CB 0.601 63.755 63.200 -0.075 0.000 0.986 333 S HN 0.746 nan 8.310 nan 0.000 0.502 334 R N 2.783 123.242 120.500 -0.069 0.000 2.651 334 R HA 0.496 4.838 4.340 0.003 0.000 0.278 334 R C -2.674 173.562 176.300 -0.107 0.000 1.010 334 R CA -1.755 54.303 56.100 -0.069 0.000 0.896 334 R CB 1.899 32.222 30.300 0.037 0.000 1.211 334 R HN 0.557 nan 8.270 nan 0.000 0.456 335 P HA 0.045 nan 4.420 nan 0.000 0.274 335 P C -0.896 176.386 177.300 -0.030 0.000 1.246 335 P CA -0.497 62.559 63.100 -0.075 0.000 0.795 335 P CB 0.596 32.264 31.700 -0.055 0.000 1.006 336 N N -0.380 118.315 118.700 -0.009 0.000 2.354 336 N HA 0.077 4.819 4.740 0.003 0.000 0.246 336 N C 0.978 176.490 175.510 0.003 0.000 1.285 336 N CA -0.451 52.599 53.050 0.000 0.000 0.925 336 N CB 0.588 39.076 38.487 0.001 0.000 1.174 336 N HN 0.379 nan 8.380 nan 0.000 0.478 337 A N 0.795 123.622 122.820 0.011 0.000 2.015 337 A HA -0.046 4.276 4.320 0.003 0.000 0.219 337 A C 2.215 179.800 177.584 0.002 0.000 1.163 337 A CA 0.874 52.924 52.037 0.022 0.000 0.646 337 A CB -0.678 18.345 19.000 0.037 0.000 0.806 337 A HN 0.514 nan 8.150 nan 0.000 0.448 338 V N 0.712 120.615 119.914 -0.019 0.000 2.295 338 V HA -0.252 3.870 4.120 0.003 0.000 0.246 338 V C 2.366 178.431 176.094 -0.049 0.000 1.049 338 V CA 2.091 64.363 62.300 -0.048 0.000 1.024 338 V CB -0.716 31.075 31.823 -0.052 0.000 0.648 338 V HN 0.806 nan 8.190 nan 0.000 0.447 339 I N -1.563 118.992 120.570 -0.026 0.000 3.728 339 I HA 0.313 4.485 4.170 0.003 0.000 0.307 339 I C 1.598 177.726 176.117 0.018 0.000 1.276 339 I CA 0.979 62.274 61.300 -0.007 0.000 1.285 339 I CB -0.264 37.748 38.000 0.020 0.000 1.038 339 I HN 0.190 nan 8.210 nan 0.000 0.445 340 G N 2.160 110.969 108.800 0.015 0.000 3.702 340 G HA2 0.254 4.216 3.960 0.003 0.000 0.288 340 G HA3 0.254 4.216 3.960 0.003 0.000 0.288 340 G C 0.100 175.031 174.900 0.050 0.000 1.193 340 G CA -0.485 44.629 45.100 0.022 0.000 0.952 340 G HN 0.216 nan 8.290 nan 0.000 0.544 341 K N 1.007 121.447 120.400 0.067 0.000 2.185 341 K HA 0.496 4.818 4.320 0.003 0.000 0.271 341 K C 0.036 176.720 176.600 0.140 0.000 1.013 341 K CA -0.103 56.280 56.287 0.160 0.000 0.943 341 K CB 1.167 33.734 32.500 0.113 0.000 0.998 341 K HN 0.266 nan 8.250 nan 0.000 0.468 342 T N -0.542 114.120 114.554 0.180 0.000 2.896 342 T HA 0.457 4.808 4.350 0.003 0.000 0.297 342 T C -0.423 174.344 174.700 0.111 0.000 1.108 342 T CA -1.210 60.959 62.100 0.115 0.000 1.004 342 T CB 1.815 70.737 68.868 0.091 0.000 1.159 342 T HN 0.293 nan 8.240 nan 0.000 0.499 343 R N 1.377 121.928 120.500 0.086 0.000 2.604 343 R HA 0.538 4.880 4.340 0.003 0.000 0.287 343 R C -0.830 175.545 176.300 0.125 0.000 0.970 343 R CA -0.844 55.312 56.100 0.094 0.000 0.946 343 R CB 2.067 32.411 30.300 0.075 0.000 1.127 343 R HN 0.841 nan 8.270 nan 0.000 0.473 344 M N 3.879 123.513 119.600 0.057 0.000 2.311 344 M HA 0.410 4.892 4.480 0.003 0.000 0.325 344 M C -0.603 175.641 176.300 -0.093 0.000 1.061 344 M CA -0.701 54.587 55.300 -0.020 0.000 0.957 344 M CB 1.280 33.825 32.600 -0.093 0.000 1.646 344 M HN 0.508 nan 8.290 nan 0.000 0.434 345 I N 5.607 125.932 120.570 -0.410 0.000 2.662 345 I HA 0.034 4.206 4.170 0.003 0.000 0.285 345 I C 0.560 176.472 176.117 -0.342 0.000 1.161 345 I CA -0.299 60.551 61.300 -0.750 0.000 1.415 345 I CB -0.055 37.179 38.000 -1.276 0.000 1.385 345 I HN 0.601 nan 8.210 nan 0.000 0.552 346 R N 5.335 125.711 120.500 -0.207 0.000 2.640 346 R HA 0.138 4.480 4.340 0.003 0.000 0.270 346 R C -0.392 175.870 176.300 -0.062 0.000 1.024 346 R CA 0.157 56.157 56.100 -0.168 0.000 1.085 346 R CB -0.165 30.077 30.300 -0.098 0.000 0.963 346 R HN 0.785 nan 8.270 nan 0.000 0.426 347 H N -3.192 115.846 119.070 -0.054 0.000 3.037 347 H HA 0.398 4.956 4.556 0.003 0.000 0.336 347 H C -0.868 174.441 175.328 -0.032 0.000 1.323 347 H CA -0.862 55.186 56.048 0.000 0.000 1.159 347 H CB 0.364 30.194 29.762 0.112 0.000 1.882 347 H HN 0.510 nan 8.280 nan 0.000 0.535 348 S N 0.635 116.425 115.700 0.150 0.000 2.686 348 S HA 0.536 5.008 4.470 0.003 0.000 0.270 348 S C 0.359 175.039 174.600 0.134 0.000 1.194 348 S CA -1.029 57.208 58.200 0.062 0.000 0.990 348 S CB 1.429 64.638 63.200 0.014 0.000 1.029 348 S HN 0.782 nan 8.310 nan 0.000 0.560 349 R N 0.484 120.997 120.500 0.021 0.000 2.560 349 R HA 0.351 4.693 4.340 0.003 0.000 0.270 349 R C -0.880 175.400 176.300 -0.033 0.000 1.074 349 R CA -0.179 55.916 56.100 -0.009 0.000 1.140 349 R CB 0.153 30.396 30.300 -0.094 0.000 1.073 349 R HN 0.687 nan 8.270 nan 0.000 0.527 350 D N 2.201 122.565 120.400 -0.060 0.000 2.210 350 D HA 0.082 4.724 4.640 0.003 0.000 0.249 350 D C 0.521 176.798 176.300 -0.038 0.000 1.062 350 D CA -0.429 53.522 54.000 -0.082 0.000 0.891 350 D CB 1.485 42.188 40.800 -0.162 0.000 1.186 350 D HN 0.347 nan 8.370 nan 0.000 0.432 351 K N 0.866 121.248 120.400 -0.030 0.000 2.074 351 K HA -0.142 4.180 4.320 0.003 0.000 0.209 351 K C 0.749 177.367 176.600 0.030 0.000 1.048 351 K CA 1.249 57.535 56.287 -0.002 0.000 0.926 351 K CB 0.195 32.693 32.500 -0.003 0.000 0.713 351 K HN 0.220 nan 8.250 nan 0.000 0.444 352 K N 0.975 121.403 120.400 0.048 0.000 2.681 352 K HA 0.064 4.386 4.320 0.003 0.000 0.211 352 K C -0.118 176.584 176.600 0.171 0.000 1.075 352 K CA -0.015 56.335 56.287 0.106 0.000 1.141 352 K CB 0.021 32.596 32.500 0.125 0.000 0.896 352 K HN 0.002 nan 8.250 nan 0.000 0.470 353 N N 1.375 120.156 118.700 0.134 0.000 2.646 353 N HA 0.065 4.807 4.740 0.003 0.000 0.303 353 N C -1.104 174.523 175.510 0.194 0.000 1.921 353 N CA -0.091 53.084 53.050 0.208 0.000 0.872 353 N CB 0.481 39.045 38.487 0.128 0.000 1.327 353 N HN -0.061 nan 8.380 nan 0.000 0.492 354 E N 0.482 120.782 120.200 0.167 0.000 2.373 354 E HA 0.311 4.663 4.350 0.003 0.000 0.263 354 E C -2.255 174.476 176.600 0.219 0.000 1.073 354 E CA -1.707 54.769 56.400 0.127 0.000 0.894 354 E CB 0.436 30.192 29.700 0.093 0.000 1.008 354 E HN 0.259 nan 8.360 nan 0.000 0.420 355 P HA -0.095 nan 4.420 nan 0.000 0.263 355 P C -0.775 176.684 177.300 0.265 0.000 1.175 355 P CA 0.189 63.498 63.100 0.348 0.000 0.761 355 P CB 0.343 32.183 31.700 0.234 0.000 0.794 356 N N 4.979 123.830 118.700 0.252 0.000 2.437 356 N HA 0.111 4.853 4.740 0.003 0.000 0.243 356 N C -1.467 174.100 175.510 0.094 0.000 1.041 356 N CA -2.493 50.651 53.050 0.157 0.000 0.940 356 N CB 0.268 38.835 38.487 0.134 0.000 1.133 356 N HN 0.206 nan 8.380 nan 0.000 0.506 357 P HA -0.154 nan 4.420 nan 0.000 0.223 357 P C 0.101 177.507 177.300 0.177 0.000 1.144 357 P CA 1.274 64.494 63.100 0.201 0.000 0.783 357 P CB 0.394 32.195 31.700 0.169 0.000 0.771 358 Q N -0.278 119.565 119.800 0.072 0.000 2.360 358 Q HA 0.047 4.389 4.340 0.003 0.000 0.202 358 Q C 2.335 178.304 176.000 -0.053 0.000 0.915 358 Q CA -0.080 55.746 55.803 0.039 0.000 0.943 358 Q CB -0.230 28.505 28.738 -0.005 0.000 1.064 358 Q HN 0.421 nan 8.270 nan 0.000 0.511 359 R N 0.417 120.811 120.500 -0.176 0.000 2.073 359 R HA -0.137 4.205 4.340 0.003 0.000 0.234 359 R C 1.396 177.575 176.300 -0.201 0.000 1.134 359 R CA 1.611 57.566 56.100 -0.242 0.000 0.952 359 R CB -0.843 29.265 30.300 -0.319 0.000 0.850 359 R HN 0.131 nan 8.270 nan 0.000 0.433 360 F N 2.064 122.062 119.950 0.080 0.000 2.126 360 F HA -0.188 4.341 4.527 0.003 0.000 0.299 360 F C 2.445 178.277 175.800 0.053 0.000 1.096 360 F CA 1.524 59.557 58.000 0.056 0.000 1.255 360 F CB -0.651 38.373 39.000 0.041 0.000 0.997 360 F HN 0.123 nan 8.300 nan 0.000 0.479 361 D N 0.399 120.943 120.400 0.240 0.000 2.117 361 D HA -0.122 4.520 4.640 0.003 0.000 0.198 361 D C 2.312 178.738 176.300 0.210 0.000 0.982 361 D CA 1.006 55.130 54.000 0.206 0.000 0.828 361 D CB -0.012 40.900 40.800 0.186 0.000 0.967 361 D HN 0.264 nan 8.370 nan 0.000 0.464 362 R N 0.132 120.693 120.500 0.101 0.000 2.081 362 R HA -0.045 4.297 4.340 0.003 0.000 0.235 362 R C 2.639 179.048 176.300 0.181 0.000 1.131 362 R CA 0.720 56.864 56.100 0.075 0.000 0.960 362 R CB -0.189 29.945 30.300 -0.277 0.000 0.856 362 R HN 0.283 nan 8.270 nan 0.000 0.436 363 I N 0.761 121.430 120.570 0.166 0.000 2.264 363 I HA -0.268 3.904 4.170 0.003 0.000 0.248 363 I C 2.551 178.712 176.117 0.074 0.000 1.111 363 I CA 1.194 62.569 61.300 0.126 0.000 1.382 363 I CB -0.406 37.639 38.000 0.077 0.000 1.060 363 I HN 0.201 nan 8.210 nan 0.000 0.418 364 A N 0.074 122.900 122.820 0.010 0.000 1.972 364 A HA -0.212 4.110 4.320 0.003 0.000 0.219 364 A C 1.614 179.003 177.584 -0.324 0.000 1.169 364 A CA 1.623 53.554 52.037 -0.178 0.000 0.635 364 A CB -0.855 17.961 19.000 -0.307 0.000 0.810 364 A HN 0.555 nan 8.150 nan 0.000 0.446 365 H N -1.511 117.617 119.070 0.098 0.000 2.505 365 H HA 0.193 4.751 4.556 0.003 0.000 0.286 365 H C 1.611 177.013 175.328 0.124 0.000 1.072 365 H CA 0.483 56.585 56.048 0.090 0.000 1.141 365 H CB 0.136 29.930 29.762 0.054 0.000 1.550 365 H HN 0.320 nan 8.280 nan 0.000 0.547 366 T N 0.449 115.143 114.554 0.233 0.000 2.653 366 T HA -0.284 4.067 4.350 0.003 0.000 0.268 366 T C 2.002 176.874 174.700 0.287 0.000 1.035 366 T CA 1.760 63.998 62.100 0.231 0.000 1.154 366 T CB 0.039 68.998 68.868 0.152 0.000 0.862 366 T HN 0.428 nan 8.240 nan 0.000 0.441 367 K N 0.643 121.286 120.400 0.405 0.000 2.044 367 K HA -0.225 4.096 4.320 0.003 0.000 0.210 367 K C 2.216 178.888 176.600 0.121 0.000 1.049 367 K CA 1.856 58.286 56.287 0.239 0.000 0.927 367 K CB -0.066 32.349 32.500 -0.142 0.000 0.713 367 K HN 0.279 nan 8.250 nan 0.000 0.443 368 E N -0.656 119.613 120.200 0.115 0.000 2.106 368 E HA -0.120 4.232 4.350 0.003 0.000 0.192 368 E C 1.906 178.551 176.600 0.075 0.000 0.984 368 E CA 1.846 58.296 56.400 0.084 0.000 0.806 368 E CB -0.043 29.718 29.700 0.102 0.000 0.750 368 E HN 0.591 nan 8.360 nan 0.000 0.458 369 T N -1.575 113.039 114.554 0.101 0.000 3.044 369 T HA 0.003 4.355 4.350 0.003 0.000 0.255 369 T C 1.950 176.685 174.700 0.058 0.000 1.073 369 T CA 0.590 62.734 62.100 0.073 0.000 1.125 369 T CB -0.282 68.635 68.868 0.082 0.000 0.908 369 T HN 0.240 nan 8.240 nan 0.000 0.480 370 M N 1.221 120.862 119.600 0.069 0.000 2.143 370 M HA -0.006 4.476 4.480 0.003 0.000 0.258 370 M C 1.881 178.179 176.300 -0.004 0.000 1.071 370 M CA 1.845 57.161 55.300 0.027 0.000 1.088 370 M CB -1.119 31.498 32.600 0.029 0.000 1.360 370 M HN 0.154 nan 8.290 nan 0.000 0.404 371 L N 0.069 121.297 121.223 0.008 0.000 2.478 371 L HA 0.013 4.355 4.340 0.003 0.000 0.223 371 L C 1.754 178.620 176.870 -0.007 0.000 1.140 371 L CA 0.338 55.173 54.840 -0.008 0.000 0.842 371 L CB -0.366 41.692 42.059 -0.001 0.000 0.953 371 L HN 0.415 nan 8.230 nan 0.000 0.452 372 S N -1.957 113.746 115.700 0.004 0.000 2.505 372 S HA 0.036 4.507 4.470 0.003 0.000 0.216 372 S C 0.214 174.819 174.600 0.009 0.000 1.018 372 S CA -0.164 58.040 58.200 0.007 0.000 0.911 372 S CB 0.294 63.502 63.200 0.013 0.000 0.818 372 S HN 0.278 nan 8.310 nan 0.000 0.497 373 D N 0.478 120.882 120.400 0.006 0.000 2.440 373 D HA 0.597 5.239 4.640 0.003 0.000 0.252 373 D C 0.129 176.415 176.300 -0.022 0.000 1.180 373 D CA -0.016 53.990 54.000 0.009 0.000 0.894 373 D CB 0.650 41.471 40.800 0.034 0.000 1.111 373 D HN 0.235 nan 8.370 nan 0.000 0.544 374 G N 1.910 110.686 108.800 -0.040 0.000 2.498 374 G HA2 -0.020 3.942 3.960 0.003 0.000 0.181 374 G HA3 -0.020 3.942 3.960 0.003 0.000 0.181 374 G C 0.112 174.966 174.900 -0.078 0.000 1.169 374 G CA -0.447 44.595 45.100 -0.096 0.000 0.992 374 G HN 0.294 nan 8.290 nan 0.000 0.490 375 L N 1.935 123.078 121.223 -0.133 0.000 2.043 375 L HA -0.064 4.278 4.340 0.003 0.000 0.212 375 L C 2.742 179.614 176.870 0.003 0.000 1.075 375 L CA 2.829 57.636 54.840 -0.055 0.000 0.752 375 L CB -1.250 40.750 42.059 -0.099 0.000 0.891 375 L HN 0.763 nan 8.230 nan 0.000 0.432 376 N N -1.492 117.197 118.700 -0.018 0.000 2.520 376 N HA -0.124 4.618 4.740 0.003 0.000 0.185 376 N C 1.285 176.807 175.510 0.019 0.000 1.068 376 N CA 1.158 54.211 53.050 0.005 0.000 0.911 376 N CB -0.572 37.912 38.487 -0.005 0.000 0.961 376 N HN 0.440 nan 8.380 nan 0.000 0.446 377 S N -1.564 114.148 115.700 0.021 0.000 2.701 377 S HA 0.248 4.720 4.470 0.003 0.000 0.242 377 S C 0.184 174.821 174.600 0.062 0.000 1.025 377 S CA -0.825 57.397 58.200 0.037 0.000 1.016 377 S CB -0.352 62.867 63.200 0.031 0.000 0.977 377 S HN 0.178 nan 8.310 nan 0.000 0.546 378 L N 4.344 125.614 121.223 0.078 0.000 2.462 378 L HA 0.485 4.827 4.340 0.003 0.000 0.272 378 L C -0.095 176.880 176.870 0.175 0.000 1.166 378 L CA 1.018 55.939 54.840 0.135 0.000 0.880 378 L CB 0.341 42.499 42.059 0.165 0.000 1.142 378 L HN 0.456 nan 8.230 nan 0.000 0.473 379 T N 2.786 117.458 114.554 0.197 0.000 2.893 379 T HA 0.784 5.135 4.350 0.003 0.000 0.293 379 T C -0.777 174.084 174.700 0.268 0.000 1.027 379 T CA -0.461 61.724 62.100 0.142 0.000 0.988 379 T CB 1.560 70.477 68.868 0.081 0.000 1.043 379 T HN 0.735 nan 8.240 nan 0.000 0.461 380 Y N -0.382 119.952 120.300 0.057 0.000 2.814 380 Y HA 0.741 5.293 4.550 0.003 0.000 0.348 380 Y C -1.977 173.956 175.900 0.056 0.000 1.245 380 Y CA -1.686 56.451 58.100 0.062 0.000 1.086 380 Y CB 1.374 39.870 38.460 0.060 0.000 1.373 380 Y HN 0.713 nan 8.280 nan 0.000 0.451 381 M N 2.913 122.648 119.600 0.226 0.000 2.151 381 M HA 0.415 4.897 4.480 0.003 0.000 0.290 381 M C -1.699 174.728 176.300 0.212 0.000 0.965 381 M CA -0.736 54.630 55.300 0.109 0.000 0.930 381 M CB 1.999 34.644 32.600 0.076 0.000 1.560 381 M HN 0.668 nan 8.290 nan 0.000 0.438 382 V N 5.989 126.017 119.914 0.190 0.000 2.470 382 V HA 0.099 4.221 4.120 0.003 0.000 0.276 382 V C 1.270 177.435 176.094 0.117 0.000 1.040 382 V CA 0.219 62.632 62.300 0.189 0.000 1.008 382 V CB 0.626 32.557 31.823 0.180 0.000 0.990 382 V HN 0.832 nan 8.190 nan 0.000 0.477 383 L N 3.141 124.432 121.223 0.114 0.000 2.408 383 L HA 0.405 4.747 4.340 0.003 0.000 0.215 383 L C 0.917 177.831 176.870 0.074 0.000 1.081 383 L CA 0.646 55.538 54.840 0.087 0.000 0.840 383 L CB 0.276 42.390 42.059 0.092 0.000 1.002 383 L HN 0.738 nan 8.230 nan 0.000 0.468 384 E N -0.547 119.701 120.200 0.080 0.000 2.388 384 E HA 0.422 4.773 4.350 0.003 0.000 0.281 384 E C -1.924 174.711 176.600 0.058 0.000 1.046 384 E CA -0.414 56.022 56.400 0.060 0.000 0.825 384 E CB 2.743 32.479 29.700 0.059 0.000 1.243 384 E HN -0.253 nan 8.360 nan 0.000 0.438 385 V N 2.206 122.135 119.914 0.025 0.000 2.760 385 V HA 0.443 4.565 4.120 0.003 0.000 0.309 385 V C -1.241 174.807 176.094 -0.077 0.000 1.077 385 V CA -0.749 61.554 62.300 0.005 0.000 0.910 385 V CB 1.921 33.756 31.823 0.020 0.000 1.008 385 V HN 0.641 nan 8.190 nan 0.000 0.424 386 Q N 3.248 122.951 119.800 -0.161 0.000 2.285 386 Q HA 0.571 4.913 4.340 0.003 0.000 0.269 386 Q C -0.873 174.796 176.000 -0.553 0.000 1.030 386 Q CA -0.561 54.998 55.803 -0.406 0.000 0.788 386 Q CB 2.943 31.342 28.738 -0.565 0.000 1.266 386 Q HN 0.540 nan 8.270 nan 0.000 0.438 387 R N 2.573 122.765 120.500 -0.513 0.000 2.233 387 R HA 0.337 4.679 4.340 0.003 0.000 0.334 387 R C -0.953 175.036 176.300 -0.519 0.000 1.037 387 R CA -0.294 55.553 56.100 -0.422 0.000 0.920 387 R CB 0.592 30.756 30.300 -0.228 0.000 1.137 387 R HN 0.611 nan 8.270 nan 0.000 0.492 388 Y N 3.101 123.182 120.300 -0.365 0.000 2.392 388 Y HA 0.195 4.746 4.550 0.003 0.000 0.323 388 Y C -0.897 174.848 175.900 -0.258 0.000 1.291 388 Y CA -2.110 55.780 58.100 -0.350 0.000 1.345 388 Y CB 0.512 38.625 38.460 -0.579 0.000 1.320 388 Y HN 0.420 nan 8.280 nan 0.000 0.518 389 P HA -0.123 nan 4.420 nan 0.000 0.222 389 P C 0.597 177.887 177.300 -0.015 0.000 1.147 389 P CA 1.630 64.716 63.100 -0.024 0.000 0.790 389 P CB 0.374 32.067 31.700 -0.011 0.000 0.780 390 L N -2.381 118.874 121.223 0.052 0.000 2.693 390 L HA 0.242 4.584 4.340 0.003 0.000 0.235 390 L C 0.371 177.539 176.870 0.495 0.000 1.127 390 L CA -0.328 54.644 54.840 0.220 0.000 0.914 390 L CB -0.090 42.162 42.059 0.322 0.000 1.193 390 L HN 0.032 nan 8.230 nan 0.000 0.502 391 Y N -4.343 116.046 120.300 0.148 0.000 2.717 391 Y HA 0.394 4.945 4.550 0.003 0.000 0.345 391 Y C -0.997 174.906 175.900 0.004 0.000 1.187 391 Y CA -1.342 56.794 58.100 0.061 0.000 1.128 391 Y CB 0.382 38.880 38.460 0.065 0.000 1.360 391 Y HN -0.304 nan 8.280 nan 0.000 0.467 392 T N 2.827 117.340 114.554 -0.069 0.000 2.795 392 T HA 0.383 4.735 4.350 0.003 0.000 0.282 392 T C -0.902 173.865 174.700 0.113 0.000 0.980 392 T CA -0.757 61.279 62.100 -0.105 0.000 1.012 392 T CB 0.958 69.730 68.868 -0.160 0.000 0.936 392 T HN 0.611 nan 8.240 nan 0.000 0.457 393 K N 3.991 124.443 120.400 0.086 0.000 2.265 393 K HA 0.528 4.850 4.320 0.003 0.000 0.267 393 K C -1.034 175.639 176.600 0.121 0.000 0.994 393 K CA -0.602 55.797 56.287 0.187 0.000 0.860 393 K CB 0.536 33.220 32.500 0.307 0.000 1.099 393 K HN 0.564 nan 8.250 nan 0.000 0.448 394 I N 3.572 124.227 120.570 0.142 0.000 2.382 394 I HA 0.102 4.273 4.170 0.003 0.000 0.285 394 I C 0.094 176.289 176.117 0.129 0.000 1.007 394 I CA -0.738 60.641 61.300 0.131 0.000 1.142 394 I CB 1.871 39.959 38.000 0.147 0.000 1.289 394 I HN 0.534 nan 8.210 nan 0.000 0.453 395 T N 6.882 121.512 114.554 0.126 0.000 2.780 395 T HA 0.548 4.900 4.350 0.003 0.000 0.294 395 T C -0.365 174.416 174.700 0.135 0.000 0.949 395 T CA -0.344 61.839 62.100 0.137 0.000 1.074 395 T CB 0.399 69.346 68.868 0.131 0.000 0.910 395 T HN 0.435 nan 8.240 nan 0.000 0.501 396 V N 2.470 122.466 119.914 0.136 0.000 3.007 396 V HA 0.685 4.807 4.120 0.003 0.000 0.311 396 V C -0.957 175.224 176.094 0.146 0.000 1.120 396 V CA -1.231 61.159 62.300 0.150 0.000 0.980 396 V CB 2.191 34.090 31.823 0.128 0.000 1.033 396 V HN 0.751 nan 8.190 nan 0.000 0.429 397 D N 2.830 123.330 120.400 0.166 0.000 2.373 397 D HA 0.442 5.083 4.640 0.003 0.000 0.227 397 D C 0.488 176.899 176.300 0.186 0.000 1.091 397 D CA -0.546 53.546 54.000 0.152 0.000 0.840 397 D CB 1.387 42.263 40.800 0.127 0.000 1.060 397 D HN 0.788 nan 8.370 nan 0.000 0.502 398 I N 1.244 121.924 120.570 0.184 0.000 3.889 398 I HA 0.549 4.721 4.170 0.003 0.000 0.332 398 I C 0.945 177.237 176.117 0.291 0.000 1.493 398 I CA -0.418 61.012 61.300 0.217 0.000 1.158 398 I CB -0.032 38.047 38.000 0.132 0.000 1.117 398 I HN 0.457 nan 8.210 nan 0.000 0.411 399 G N 2.000 110.935 108.800 0.225 0.000 2.642 399 G HA2 -0.147 3.815 3.960 0.003 0.000 0.231 399 G HA3 -0.147 3.815 3.960 0.003 0.000 0.231 399 G C -0.171 174.802 174.900 0.122 0.000 1.338 399 G CA -0.092 45.115 45.100 0.179 0.000 0.883 399 G HN 0.795 nan 8.290 nan 0.000 0.570 400 T N -1.619 112.860 114.554 -0.125 0.000 2.883 400 T HA 0.796 5.148 4.350 0.003 0.000 0.296 400 T C -3.069 170.989 174.700 -1.070 0.000 1.117 400 T CA -0.773 60.970 62.100 -0.595 0.000 1.006 400 T CB 2.520 71.192 68.868 -0.328 0.000 1.191 400 T HN 0.817 nan 8.240 nan 0.000 0.508 401 P HA 0.455 nan 4.420 nan 0.000 0.268 401 P C -0.673 176.297 177.300 -0.550 0.000 1.205 401 P CA -0.002 62.219 63.100 -1.465 0.000 0.771 401 P CB 0.679 31.646 31.700 -1.222 0.000 0.858 402 S N 0.000 115.530 115.700 -0.284 0.000 2.498 402 S HA 0.000 4.472 4.470 0.003 0.000 0.327 402 S CA 0.000 58.124 58.200 -0.127 0.000 1.107 402 S CB 0.000 63.145 63.200 -0.091 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517