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 3ex1_1_B DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFED RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLG 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 223 M HA 0.000 nan 4.480 nan 0.000 0.227 223 M C 0.000 176.293 176.300 -0.011 0.000 1.140 223 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 223 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 224 E N 2.326 122.508 120.200 -0.031 0.000 2.130 224 E HA 0.836 5.191 4.350 0.009 0.000 0.284 224 E C -1.131 175.438 176.600 -0.051 0.000 1.018 224 E CA -0.114 56.260 56.400 -0.044 0.000 0.817 224 E CB 0.924 30.575 29.700 -0.080 0.000 1.078 224 E HN 0.724 nan 8.360 nan 0.000 0.396 225 L N 2.739 123.947 121.223 -0.024 0.000 2.334 225 L HA 0.442 4.787 4.340 0.009 0.000 0.275 225 L C 0.483 177.338 176.870 -0.026 0.000 1.036 225 L CA -0.963 53.869 54.840 -0.013 0.000 0.807 225 L CB 1.644 43.719 42.059 0.026 0.000 1.231 225 L HN 0.577 nan 8.230 nan 0.000 0.438 226 S N 0.747 116.437 115.700 -0.017 0.000 2.589 226 S HA 0.148 4.623 4.470 0.009 0.000 0.265 226 S C 1.023 175.686 174.600 0.106 0.000 1.342 226 S CA -0.233 57.978 58.200 0.018 0.000 1.005 226 S CB 0.272 63.518 63.200 0.076 0.000 0.909 226 S HN 0.470 nan 8.310 nan 0.000 0.555 227 F N 0.913 121.000 119.950 0.228 0.000 2.161 227 F HA 0.021 4.552 4.527 0.008 0.000 0.300 227 F C 2.754 178.619 175.800 0.109 0.000 1.089 227 F CA 0.842 58.906 58.000 0.106 0.000 1.282 227 F CB -0.837 38.181 39.000 0.030 0.000 1.010 227 F HN 0.812 nan 8.300 nan 0.000 0.485 228 G N -0.303 108.681 108.800 0.307 0.000 2.408 228 G HA2 -0.180 3.785 3.960 0.009 0.000 0.217 228 G HA3 -0.180 3.785 3.960 0.009 0.000 0.217 228 G C 1.809 176.794 174.900 0.142 0.000 1.150 228 G CA 0.750 45.971 45.100 0.203 0.000 0.776 228 G HN 0.428 nan 8.290 nan 0.000 0.542 229 A N 0.819 123.715 122.820 0.127 0.000 1.898 229 A HA 0.058 4.383 4.320 0.009 0.000 0.216 229 A C 2.419 180.054 177.584 0.086 0.000 1.181 229 A CA 1.449 53.538 52.037 0.086 0.000 0.620 229 A CB -0.346 18.692 19.000 0.063 0.000 0.819 229 A HN 0.335 nan 8.150 nan 0.000 0.442 230 R N -0.381 120.189 120.500 0.117 0.000 2.120 230 R HA -0.060 4.285 4.340 0.009 0.000 0.234 230 R C 2.282 178.635 176.300 0.087 0.000 1.123 230 R CA 1.031 57.196 56.100 0.108 0.000 0.975 230 R CB -0.445 29.953 30.300 0.163 0.000 0.866 230 R HN 0.500 nan 8.270 nan 0.000 0.446 231 A N 1.145 124.026 122.820 0.102 0.000 2.131 231 A HA -0.171 4.154 4.320 0.009 0.000 0.220 231 A C 1.429 179.042 177.584 0.049 0.000 1.158 231 A CA 1.302 53.383 52.037 0.073 0.000 0.665 231 A CB -0.153 18.897 19.000 0.083 0.000 0.795 231 A HN 0.342 nan 8.150 nan 0.000 0.460 232 E N -0.750 119.478 120.200 0.047 0.000 2.481 232 E HA 0.225 4.580 4.350 0.009 0.000 0.198 232 E C -0.434 176.176 176.600 0.017 0.000 1.027 232 E CA -0.466 55.952 56.400 0.031 0.000 0.900 232 E CB 0.100 29.821 29.700 0.034 0.000 0.993 232 E HN 0.543 nan 8.360 nan 0.000 0.482 233 L N 2.191 123.423 121.223 0.015 0.000 2.514 233 L HA -0.026 4.319 4.340 0.009 0.000 0.280 233 L C -1.296 175.565 176.870 -0.016 0.000 1.223 233 L CA -1.002 53.837 54.840 -0.001 0.000 0.864 233 L CB 0.165 42.218 42.059 -0.010 0.000 1.118 233 L HN -0.111 nan 8.230 nan 0.000 0.494 234 P HA -0.159 nan 4.420 nan 0.000 0.216 234 P C 0.821 178.097 177.300 -0.040 0.000 1.153 234 P CA 1.546 64.631 63.100 -0.025 0.000 0.858 234 P CB 0.127 31.813 31.700 -0.023 0.000 0.789 235 R N -1.483 118.983 120.500 -0.056 0.000 2.388 235 R HA 0.192 4.538 4.340 0.009 0.000 0.247 235 R C 0.417 176.664 176.300 -0.088 0.000 0.931 235 R CA -0.611 55.443 56.100 -0.077 0.000 1.082 235 R CB -0.402 29.839 30.300 -0.099 0.000 1.135 235 R HN 0.190 nan 8.270 nan 0.000 0.525 236 I N 1.388 121.919 120.570 -0.065 0.000 2.588 236 I HA -0.078 4.097 4.170 0.009 0.000 0.283 236 I C 0.549 176.652 176.117 -0.023 0.000 1.119 236 I CA -0.203 61.070 61.300 -0.045 0.000 1.419 236 I CB 0.229 38.219 38.000 -0.017 0.000 1.394 236 I HN 0.109 nan 8.210 nan 0.000 0.562 237 H N 9.429 128.446 119.070 -0.088 0.000 2.732 237 H HA 0.194 4.755 4.556 0.009 0.000 0.351 237 H C -1.867 173.427 175.328 -0.057 0.000 1.090 237 H CA -1.622 54.381 56.048 -0.076 0.000 1.431 237 H CB 1.391 31.105 29.762 -0.080 0.000 1.447 237 H HN 0.443 nan 8.280 nan 0.000 0.582 238 P HA -0.171 nan 4.420 nan 0.000 0.218 238 P C 1.695 179.082 177.300 0.144 0.000 1.148 238 P CA 0.748 63.847 63.100 -0.003 0.000 0.822 238 P CB 0.335 31.985 31.700 -0.084 0.000 0.784 239 V N 0.815 120.932 119.914 0.339 0.000 2.295 239 V HA -0.233 3.893 4.120 0.009 0.000 0.246 239 V C 2.781 178.917 176.094 0.071 0.000 1.049 239 V CA 2.292 64.698 62.300 0.177 0.000 1.024 239 V CB -1.727 30.148 31.823 0.086 0.000 0.648 239 V HN 0.111 nan 8.190 nan 0.000 0.447 240 A N -0.746 122.113 122.820 0.065 0.000 1.902 240 A HA -0.241 4.084 4.320 0.009 0.000 0.217 240 A C 2.562 180.159 177.584 0.023 0.000 1.181 240 A CA 2.265 54.303 52.037 0.002 0.000 0.623 240 A CB -0.783 18.214 19.000 -0.006 0.000 0.818 240 A HN 0.485 nan 8.150 nan 0.000 0.443 241 S N -0.526 115.203 115.700 0.048 0.000 2.368 241 S HA -0.205 4.270 4.470 0.009 0.000 0.225 241 S C 2.132 176.756 174.600 0.040 0.000 1.030 241 S CA 1.904 60.129 58.200 0.041 0.000 0.999 241 S CB -0.323 62.898 63.200 0.036 0.000 0.844 241 S HN 0.623 nan 8.310 nan 0.000 0.459 242 K N 0.107 120.534 120.400 0.044 0.000 2.057 242 K HA -0.126 4.200 4.320 0.009 0.000 0.207 242 K C 2.171 178.787 176.600 0.026 0.000 1.049 242 K CA 1.559 57.870 56.287 0.039 0.000 0.931 242 K CB -0.378 32.152 32.500 0.049 0.000 0.714 242 K HN 0.382 nan 8.250 nan 0.000 0.440 243 L N 1.536 122.766 121.223 0.010 0.000 1.994 243 L HA -0.143 4.202 4.340 0.009 0.000 0.208 243 L C 2.005 178.850 176.870 -0.043 0.000 1.071 243 L CA 1.583 56.412 54.840 -0.019 0.000 0.745 243 L CB -0.453 41.576 42.059 -0.050 0.000 0.892 243 L HN 0.226 nan 8.230 nan 0.000 0.431 244 L N -0.860 120.345 121.223 -0.030 0.000 2.046 244 L HA -0.189 4.156 4.340 0.009 0.000 0.208 244 L C 2.783 179.690 176.870 0.061 0.000 1.077 244 L CA 1.263 56.096 54.840 -0.013 0.000 0.747 244 L CB -0.530 41.567 42.059 0.063 0.000 0.896 244 L HN 0.230 nan 8.230 nan 0.000 0.432 245 R N 0.169 120.706 120.500 0.063 0.000 2.083 245 R HA -0.204 4.141 4.340 0.009 0.000 0.237 245 R C 2.261 178.600 176.300 0.064 0.000 1.137 245 R CA 1.919 58.064 56.100 0.075 0.000 0.951 245 R CB -0.633 29.701 30.300 0.057 0.000 0.851 245 R HN 0.344 nan 8.270 nan 0.000 0.434 246 L N -1.979 119.266 121.223 0.037 0.000 2.217 246 L HA 0.044 4.389 4.340 0.009 0.000 0.211 246 L C 2.093 178.970 176.870 0.012 0.000 1.107 246 L CA 1.418 56.275 54.840 0.028 0.000 0.783 246 L CB -0.491 41.587 42.059 0.031 0.000 0.919 246 L HN 0.003 nan 8.230 nan 0.000 0.442 247 M N -0.333 119.264 119.600 -0.005 0.000 2.086 247 M HA -0.184 4.301 4.480 0.009 0.000 0.261 247 M C 2.469 178.843 176.300 0.123 0.000 1.067 247 M CA 1.973 57.263 55.300 -0.017 0.000 1.116 247 M CB -0.386 32.080 32.600 -0.224 0.000 1.348 247 M HN 0.379 nan 8.290 nan 0.000 0.407 248 Q N 0.879 120.825 119.800 0.244 0.000 2.050 248 Q HA -0.177 4.168 4.340 0.009 0.000 0.202 248 Q C 1.895 177.986 176.000 0.152 0.000 0.980 248 Q CA 1.819 57.837 55.803 0.358 0.000 0.840 248 Q CB -0.172 28.764 28.738 0.331 0.000 0.898 248 Q HN 0.365 nan 8.270 nan 0.000 0.424 249 K N -0.189 120.256 120.400 0.076 0.000 2.057 249 K HA -0.149 4.176 4.320 0.009 0.000 0.207 249 K C 1.328 177.900 176.600 -0.046 0.000 1.049 249 K CA 1.504 57.807 56.287 0.026 0.000 0.931 249 K CB 0.048 32.565 32.500 0.028 0.000 0.714 249 K HN 0.080 nan 8.250 nan 0.000 0.440 250 K N 0.338 120.679 120.400 -0.099 0.000 2.367 250 K HA 0.052 4.377 4.320 0.009 0.000 0.194 250 K C -0.620 175.758 176.600 -0.370 0.000 1.027 250 K CA 0.162 56.353 56.287 -0.161 0.000 1.075 250 K CB 0.574 33.020 32.500 -0.090 0.000 0.845 250 K HN 0.175 nan 8.250 nan 0.000 0.529 251 E N 1.153 120.956 120.200 -0.662 0.000 2.252 251 E HA -0.197 4.158 4.350 0.009 0.000 0.218 251 E C -0.694 175.147 176.600 -1.265 0.000 1.253 251 E CA 0.525 55.892 56.400 -1.722 0.000 0.705 251 E CB -1.415 27.434 29.700 -1.419 0.000 1.172 251 E HN 0.146 nan 8.360 nan 0.000 0.369 252 T N 0.783 114.981 114.554 -0.594 0.000 2.971 252 T HA 0.395 4.750 4.350 0.009 0.000 0.304 252 T C -0.600 174.167 174.700 0.111 0.000 1.038 252 T CA -0.664 61.382 62.100 -0.089 0.000 1.007 252 T CB 0.778 69.595 68.868 -0.086 0.000 1.055 252 T HN 0.271 nan 8.240 nan 0.000 0.451 253 N N 4.682 123.527 118.700 0.241 0.000 2.480 253 N HA 0.205 4.950 4.740 0.009 0.000 0.281 253 N C -0.737 174.825 175.510 0.086 0.000 1.381 253 N CA -0.512 52.594 53.050 0.093 0.000 0.903 253 N CB 0.269 38.826 38.487 0.118 0.000 1.274 253 N HN 0.399 nan 8.380 nan 0.000 0.505 254 L N 0.631 121.895 121.223 0.068 0.000 2.287 254 L HA 0.512 4.857 4.340 0.009 0.000 0.287 254 L C -0.825 176.043 176.870 -0.003 0.000 1.022 254 L CA -0.912 53.957 54.840 0.048 0.000 0.814 254 L CB 1.237 43.331 42.059 0.058 0.000 1.217 254 L HN 0.296 nan 8.230 nan 0.000 0.420 255 C N 6.734 126.033 119.300 -0.003 0.000 2.255 255 C HA 0.557 5.022 4.460 0.009 0.000 0.326 255 C C -0.079 174.874 174.990 -0.061 0.000 1.258 255 C CA -1.032 57.977 59.018 -0.015 0.000 1.676 255 C CB -0.137 27.633 27.740 0.049 0.000 2.314 255 C HN 0.861 nan 8.230 nan 0.000 0.509 256 L N 6.126 127.281 121.223 -0.114 0.000 2.360 256 L HA 0.350 4.695 4.340 0.009 0.000 0.276 256 L C 0.549 177.338 176.870 -0.134 0.000 1.121 256 L CA 0.924 55.678 54.840 -0.143 0.000 0.845 256 L CB 1.177 43.124 42.059 -0.186 0.000 1.143 256 L HN 0.768 nan 8.230 nan 0.000 0.452 257 S N 4.747 120.370 115.700 -0.128 0.000 2.473 257 S HA 0.555 5.031 4.470 0.009 0.000 0.312 257 S C 0.417 174.949 174.600 -0.112 0.000 1.087 257 S CA -0.413 57.707 58.200 -0.132 0.000 1.077 257 S CB -0.122 63.017 63.200 -0.101 0.000 1.065 257 S HN 0.870 nan 8.310 nan 0.000 0.510 258 A N 4.577 127.325 122.820 -0.121 0.000 3.063 258 A HA 0.245 4.570 4.320 0.009 0.000 0.263 258 A C -0.075 177.476 177.584 -0.054 0.000 1.736 258 A CA -0.475 51.508 52.037 -0.090 0.000 1.408 258 A CB -0.322 18.622 19.000 -0.093 0.000 1.108 258 A HN 0.720 nan 8.150 nan 0.000 0.621 259 D N 1.829 122.211 120.400 -0.030 0.000 2.619 259 D HA 0.300 4.945 4.640 0.009 0.000 0.224 259 D C 0.233 176.534 176.300 0.001 0.000 1.133 259 D CA 0.429 54.438 54.000 0.014 0.000 1.017 259 D CB 0.433 41.256 40.800 0.040 0.000 1.077 259 D HN 0.382 nan 8.370 nan 0.000 0.503 260 V N -1.539 118.373 119.914 -0.003 0.000 3.074 260 V HA 0.611 4.736 4.120 0.009 0.000 0.314 260 V C 0.936 177.032 176.094 0.003 0.000 1.117 260 V CA -0.841 61.456 62.300 -0.005 0.000 1.014 260 V CB 1.978 33.793 31.823 -0.013 0.000 1.057 260 V HN 0.138 nan 8.190 nan 0.000 0.438 261 S N 1.435 117.138 115.700 0.005 0.000 2.524 261 S HA 0.433 4.908 4.470 0.009 0.000 0.215 261 S C 0.239 174.850 174.600 0.019 0.000 0.986 261 S CA -0.155 58.054 58.200 0.014 0.000 0.911 261 S CB -0.397 62.810 63.200 0.012 0.000 0.805 261 S HN 0.625 nan 8.310 nan 0.000 0.501 262 L N 1.498 122.727 121.223 0.010 0.000 2.333 262 L HA 0.634 4.979 4.340 0.009 0.000 0.280 262 L C 1.295 178.166 176.870 0.001 0.000 1.004 262 L CA -0.577 54.268 54.840 0.008 0.000 0.820 262 L CB 1.650 43.710 42.059 0.002 0.000 1.247 262 L HN 0.181 nan 8.230 nan 0.000 0.416 263 A N 2.959 125.779 122.820 -0.000 0.000 1.940 263 A HA -0.214 4.111 4.320 0.009 0.000 0.219 263 A C 2.231 179.804 177.584 -0.019 0.000 1.176 263 A CA 1.797 53.824 52.037 -0.016 0.000 0.631 263 A CB -0.333 18.647 19.000 -0.033 0.000 0.814 263 A HN 0.865 nan 8.150 nan 0.000 0.446 264 R N 0.118 120.610 120.500 -0.014 0.000 2.081 264 R HA -0.139 4.206 4.340 0.009 0.000 0.235 264 R C 2.076 178.371 176.300 -0.009 0.000 1.131 264 R CA 2.037 58.130 56.100 -0.011 0.000 0.960 264 R CB -0.447 29.848 30.300 -0.009 0.000 0.856 264 R HN 0.700 nan 8.270 nan 0.000 0.436 265 E N -0.426 119.768 120.200 -0.009 0.000 2.072 265 E HA -0.184 4.171 4.350 0.009 0.000 0.191 265 E C 1.804 178.394 176.600 -0.016 0.000 0.985 265 E CA 1.123 57.516 56.400 -0.012 0.000 0.801 265 E CB -0.150 29.543 29.700 -0.011 0.000 0.750 265 E HN 0.276 nan 8.360 nan 0.000 0.452 266 L N 1.037 122.249 121.223 -0.017 0.000 1.990 266 L HA -0.213 4.132 4.340 0.009 0.000 0.213 266 L C 2.101 178.965 176.870 -0.011 0.000 1.072 266 L CA 1.770 56.597 54.840 -0.022 0.000 0.755 266 L CB -0.506 41.538 42.059 -0.025 0.000 0.889 266 L HN 0.233 nan 8.230 nan 0.000 0.432 267 L N -1.265 119.957 121.223 -0.003 0.000 2.109 267 L HA -0.180 4.165 4.340 0.009 0.000 0.207 267 L C 2.638 179.524 176.870 0.027 0.000 1.086 267 L CA 1.177 56.029 54.840 0.019 0.000 0.760 267 L CB -0.563 41.501 42.059 0.008 0.000 0.910 267 L HN 0.393 nan 8.230 nan 0.000 0.437 268 Q N -0.068 119.737 119.800 0.009 0.000 2.119 268 Q HA -0.168 4.177 4.340 0.009 0.000 0.201 268 Q C 2.381 178.378 176.000 -0.005 0.000 0.972 268 Q CA 1.234 57.041 55.803 0.007 0.000 0.847 268 Q CB -0.070 28.668 28.738 -0.000 0.000 0.903 268 Q HN 0.501 nan 8.270 nan 0.000 0.433 269 L N -0.043 121.167 121.223 -0.021 0.000 2.027 269 L HA -0.179 4.166 4.340 0.009 0.000 0.206 269 L C 2.509 179.338 176.870 -0.067 0.000 1.074 269 L CA 0.964 55.775 54.840 -0.049 0.000 0.745 269 L CB -0.582 41.441 42.059 -0.061 0.000 0.898 269 L HN 0.218 nan 8.230 nan 0.000 0.433 270 A N -0.252 122.549 122.820 -0.033 0.000 1.908 270 A HA -0.300 4.026 4.320 0.009 0.000 0.218 270 A C 1.996 179.635 177.584 0.092 0.000 1.181 270 A CA 2.279 54.318 52.037 0.004 0.000 0.627 270 A CB -0.610 18.486 19.000 0.160 0.000 0.818 270 A HN 0.433 nan 8.150 nan 0.000 0.445 271 D N -0.456 120.008 120.400 0.106 0.000 2.091 271 D HA 0.022 4.667 4.640 0.009 0.000 0.199 271 D C 2.138 178.388 176.300 -0.083 0.000 0.980 271 D CA 1.653 55.740 54.000 0.144 0.000 0.831 271 D CB -0.300 40.593 40.800 0.155 0.000 0.987 271 D HN 0.301 nan 8.370 nan 0.000 0.460 272 A N -0.302 122.480 122.820 -0.064 0.000 1.930 272 A HA -0.049 4.276 4.320 0.009 0.000 0.217 272 A C 2.011 179.506 177.584 -0.148 0.000 1.175 272 A CA 0.975 52.958 52.037 -0.091 0.000 0.627 272 A CB -0.421 18.549 19.000 -0.051 0.000 0.815 272 A HN 0.308 nan 8.150 nan 0.000 0.443 273 L N -0.566 120.561 121.223 -0.160 0.000 2.585 273 L HA 0.212 4.557 4.340 0.009 0.000 0.226 273 L C 2.433 179.166 176.870 -0.228 0.000 1.113 273 L CA 0.888 55.625 54.840 -0.171 0.000 0.876 273 L CB -0.615 41.350 42.059 -0.156 0.000 1.072 273 L HN 0.350 nan 8.230 nan 0.000 0.468 274 G N 1.098 109.725 108.800 -0.288 0.000 2.476 274 G HA2 -0.223 3.742 3.960 0.009 0.000 0.218 274 G HA3 -0.223 3.742 3.960 0.009 0.000 0.218 274 G C -0.641 174.228 174.900 -0.051 0.000 1.164 274 G CA 0.748 45.755 45.100 -0.155 0.000 0.768 274 G HN 0.307 nan 8.290 nan 0.000 0.560 275 P HA 0.042 nan 4.420 nan 0.000 0.225 275 P C 1.719 178.993 177.300 -0.043 0.000 1.148 275 P CA 1.143 64.218 63.100 -0.042 0.000 0.779 275 P CB 0.191 31.855 31.700 -0.060 0.000 0.780 276 S N -0.888 114.768 115.700 -0.074 0.000 2.535 276 S HA 0.168 4.643 4.470 0.009 0.000 0.214 276 S C 0.984 175.548 174.600 -0.059 0.000 0.980 276 S CA -0.201 57.960 58.200 -0.064 0.000 0.907 276 S CB -0.436 62.728 63.200 -0.061 0.000 0.790 276 S HN 0.178 nan 8.310 nan 0.000 0.510 277 I N -1.561 118.967 120.570 -0.070 0.000 2.740 277 I HA 0.467 4.642 4.170 0.009 0.000 0.303 277 I C 1.032 177.143 176.117 -0.009 0.000 1.044 277 I CA -1.219 60.033 61.300 -0.079 0.000 1.064 277 I CB 1.626 39.506 38.000 -0.201 0.000 1.249 277 I HN 0.105 nan 8.210 nan 0.000 0.433 278 C N 2.781 122.079 119.300 -0.002 0.000 2.634 278 C HA 0.505 4.970 4.460 0.009 0.000 0.268 278 C C 0.496 175.551 174.990 0.108 0.000 1.322 278 C CA -0.235 58.808 59.018 0.042 0.000 1.737 278 C CB -0.568 27.155 27.740 -0.028 0.000 1.976 278 C HN 0.868 nan 8.230 nan 0.000 0.547 279 M N 0.534 120.166 119.600 0.053 0.000 2.490 279 M HA 0.535 5.020 4.480 0.009 0.000 0.286 279 M C -2.409 173.863 176.300 -0.045 0.000 1.185 279 M CA -0.589 54.771 55.300 0.100 0.000 0.912 279 M CB 2.009 34.669 32.600 0.100 0.000 1.744 279 M HN 0.266 nan 8.290 nan 0.000 0.494 280 L N 3.986 125.211 121.223 0.004 0.000 2.325 280 L HA 0.605 4.950 4.340 0.009 0.000 0.281 280 L C -1.196 175.681 176.870 0.013 0.000 1.004 280 L CA -0.368 54.405 54.840 -0.112 0.000 0.823 280 L CB 1.409 43.319 42.059 -0.248 0.000 1.236 280 L HN 0.743 nan 8.230 nan 0.000 0.415 281 K N 3.386 123.732 120.400 -0.091 0.000 2.213 281 K HA 0.519 4.844 4.320 0.009 0.000 0.270 281 K C -0.699 175.724 176.600 -0.295 0.000 1.002 281 K CA -0.436 55.694 56.287 -0.261 0.000 0.868 281 K CB 1.209 33.458 32.500 -0.418 0.000 1.093 281 K HN 0.716 nan 8.250 nan 0.000 0.454 282 T N 0.635 115.004 114.554 -0.308 0.000 2.918 282 T HA 0.343 4.698 4.350 0.009 0.000 0.286 282 T C -0.482 173.980 174.700 -0.398 0.000 1.026 282 T CA -0.750 61.213 62.100 -0.228 0.000 1.031 282 T CB 1.092 69.944 68.868 -0.027 0.000 1.046 282 T HN 0.671 nan 8.240 nan 0.000 0.479 283 H N 0.914 119.895 119.070 -0.148 0.000 2.645 283 H HA 0.419 4.980 4.556 0.008 0.000 0.257 283 H C 0.829 176.042 175.328 -0.192 0.000 1.269 283 H CA -0.674 55.270 56.048 -0.174 0.000 1.409 283 H CB 0.858 30.530 29.762 -0.149 0.000 1.434 283 H HN 0.424 nan 8.280 nan 0.000 0.505 284 V N 1.434 121.247 119.914 -0.169 0.000 2.720 284 V HA -0.224 3.901 4.120 0.009 0.000 0.256 284 V C 1.833 177.630 176.094 -0.496 0.000 1.082 284 V CA 2.066 64.152 62.300 -0.356 0.000 1.101 284 V CB -0.198 31.304 31.823 -0.536 0.000 0.693 284 V HN 0.828 nan 8.190 nan 0.000 0.479 285 D N 0.683 120.822 120.400 -0.435 0.000 2.363 285 D HA -0.108 4.537 4.640 0.009 0.000 0.226 285 D C 1.527 177.823 176.300 -0.007 0.000 1.020 285 D CA 0.745 54.661 54.000 -0.139 0.000 0.892 285 D CB -0.272 40.513 40.800 -0.025 0.000 0.900 285 D HN 0.664 nan 8.370 nan 0.000 0.531 286 I N -3.088 117.466 120.570 -0.027 0.000 4.018 286 I HA 0.249 4.424 4.170 0.009 0.000 0.337 286 I C 0.180 176.316 176.117 0.031 0.000 1.327 286 I CA -0.605 60.695 61.300 0.000 0.000 1.100 286 I CB 0.148 38.133 38.000 -0.025 0.000 1.025 286 I HN -0.216 nan 8.210 nan 0.000 0.396 287 L N 3.069 124.321 121.223 0.049 0.000 2.385 287 L HA 0.288 4.633 4.340 0.009 0.000 0.281 287 L C 1.019 177.967 176.870 0.131 0.000 1.106 287 L CA 0.451 55.344 54.840 0.088 0.000 0.856 287 L CB -0.050 42.082 42.059 0.121 0.000 1.186 287 L HN 0.124 nan 8.230 nan 0.000 0.453 288 N N 2.134 120.888 118.700 0.089 0.000 2.289 288 N HA -0.126 4.620 4.740 0.009 0.000 0.184 288 N C 0.143 175.716 175.510 0.105 0.000 1.016 288 N CA 1.294 54.396 53.050 0.087 0.000 0.872 288 N CB -0.051 38.467 38.487 0.052 0.000 0.973 288 N HN 0.742 nan 8.380 nan 0.000 0.433 289 D N -0.907 119.554 120.400 0.101 0.000 2.892 289 D HA 0.012 4.658 4.640 0.009 0.000 0.291 289 D C -0.190 176.164 176.300 0.091 0.000 1.341 289 D CA -0.791 53.258 54.000 0.082 0.000 0.844 289 D CB -1.226 39.592 40.800 0.030 0.000 1.093 289 D HN 0.003 nan 8.370 nan 0.000 0.480 290 F N 2.750 122.731 119.950 0.051 0.000 2.623 290 F HA 0.282 4.814 4.527 0.009 0.000 0.383 290 F C 0.385 176.218 175.800 0.055 0.000 1.077 290 F CA 0.448 58.486 58.000 0.063 0.000 1.268 290 F CB 0.605 39.726 39.000 0.201 0.000 1.053 290 F HN 0.125 nan 8.300 nan 0.000 0.571 291 T N 3.562 117.483 114.554 -1.055 0.000 2.841 291 T HA 0.376 4.731 4.350 0.009 0.000 0.296 291 T C 0.613 174.559 174.700 -1.257 0.000 1.166 291 T CA -0.956 60.535 62.100 -1.015 0.000 1.007 291 T CB 1.129 69.768 68.868 -0.382 0.000 1.253 291 T HN 0.637 nan 8.240 nan 0.000 0.511 292 L N 0.420 121.261 121.223 -0.637 0.000 2.265 292 L HA -0.004 4.341 4.340 0.009 0.000 0.215 292 L C 1.948 178.673 176.870 -0.241 0.000 1.117 292 L CA 1.129 55.797 54.840 -0.287 0.000 0.782 292 L CB -0.417 41.642 42.059 -0.000 0.000 0.914 292 L HN 0.700 nan 8.230 nan 0.000 0.441 293 D N -0.503 119.754 120.400 -0.237 0.000 2.149 293 D HA -0.119 4.526 4.640 0.009 0.000 0.201 293 D C 2.329 178.519 176.300 -0.184 0.000 0.972 293 D CA 0.931 54.834 54.000 -0.161 0.000 0.835 293 D CB 0.031 40.756 40.800 -0.125 0.000 0.966 293 D HN 0.084 nan 8.370 nan 0.000 0.476 294 V N 1.138 120.891 119.914 -0.267 0.000 2.343 294 V HA -0.245 3.880 4.120 0.009 0.000 0.247 294 V C 2.453 178.406 176.094 -0.236 0.000 1.051 294 V CA 1.173 63.333 62.300 -0.234 0.000 1.036 294 V CB -0.322 31.343 31.823 -0.264 0.000 0.654 294 V HN 0.220 nan 8.190 nan 0.000 0.451 295 M N -0.244 119.154 119.600 -0.337 0.000 2.175 295 M HA -0.150 4.335 4.480 0.009 0.000 0.264 295 M C 2.182 178.392 176.300 -0.150 0.000 1.063 295 M CA 1.655 56.739 55.300 -0.361 0.000 1.119 295 M CB -1.164 31.055 32.600 -0.634 0.000 1.377 295 M HN 0.369 nan 8.290 nan 0.000 0.415 296 K N 0.431 120.767 120.400 -0.106 0.000 2.057 296 K HA -0.178 4.147 4.320 0.009 0.000 0.207 296 K C 1.753 178.327 176.600 -0.043 0.000 1.049 296 K CA 1.276 57.538 56.287 -0.043 0.000 0.931 296 K CB 0.144 32.620 32.500 -0.040 0.000 0.714 296 K HN 0.179 nan 8.250 nan 0.000 0.440 297 E N 0.847 121.011 120.200 -0.061 0.000 2.106 297 E HA -0.188 4.167 4.350 0.009 0.000 0.192 297 E C 2.021 178.610 176.600 -0.018 0.000 0.984 297 E CA 0.717 57.093 56.400 -0.040 0.000 0.806 297 E CB -0.277 29.397 29.700 -0.043 0.000 0.750 297 E HN 0.257 nan 8.360 nan 0.000 0.458 298 L N 1.050 122.258 121.223 -0.024 0.000 2.046 298 L HA -0.099 4.246 4.340 0.009 0.000 0.208 298 L C 2.202 179.091 176.870 0.030 0.000 1.077 298 L CA 1.264 56.124 54.840 0.032 0.000 0.747 298 L CB -0.423 41.636 42.059 0.001 0.000 0.896 298 L HN 0.030 nan 8.230 nan 0.000 0.432 299 I N -1.160 119.416 120.570 0.010 0.000 2.226 299 I HA -0.323 3.852 4.170 0.009 0.000 0.245 299 I C 2.212 178.288 176.117 -0.068 0.000 1.100 299 I CA 1.670 62.968 61.300 -0.004 0.000 1.374 299 I CB -0.689 37.335 38.000 0.040 0.000 1.057 299 I HN 0.260 nan 8.210 nan 0.000 0.413 300 T N 1.390 115.912 114.554 -0.053 0.000 2.665 300 T HA -0.185 4.170 4.350 0.009 0.000 0.268 300 T C 1.914 176.542 174.700 -0.120 0.000 1.035 300 T CA 1.449 63.503 62.100 -0.076 0.000 1.151 300 T CB -0.368 68.469 68.868 -0.053 0.000 0.862 300 T HN 0.255 nan 8.240 nan 0.000 0.438 301 L N 0.582 121.760 121.223 -0.076 0.000 2.093 301 L HA -0.035 4.310 4.340 0.009 0.000 0.208 301 L C 3.057 179.748 176.870 -0.298 0.000 1.085 301 L CA 1.074 55.887 54.840 -0.044 0.000 0.755 301 L CB -0.686 41.501 42.059 0.213 0.000 0.904 301 L HN 0.237 nan 8.230 nan 0.000 0.435 302 A N 0.216 122.685 122.820 -0.586 0.000 1.908 302 A HA -0.226 4.099 4.320 0.009 0.000 0.218 302 A C 2.345 179.546 177.584 -0.638 0.000 1.181 302 A CA 1.744 53.021 52.037 -1.268 0.000 0.627 302 A CB -0.323 18.235 19.000 -0.738 0.000 0.818 302 A HN 0.323 nan 8.150 nan 0.000 0.445 303 K N -1.101 119.096 120.400 -0.338 0.000 2.062 303 K HA -0.111 4.214 4.320 0.009 0.000 0.205 303 K C 2.210 178.691 176.600 -0.198 0.000 1.051 303 K CA 1.165 57.328 56.287 -0.207 0.000 0.941 303 K CB -0.510 31.910 32.500 -0.133 0.000 0.719 303 K HN 0.599 nan 8.250 nan 0.000 0.440 304 C N 1.058 120.207 119.300 -0.251 0.000 2.436 304 C HA -0.116 4.349 4.460 0.009 0.000 0.277 304 C C 2.441 177.267 174.990 -0.274 0.000 1.241 304 C CA 0.874 59.710 59.018 -0.302 0.000 1.721 304 C CB -0.837 26.633 27.740 -0.451 0.000 2.043 304 C HN 0.446 nan 8.230 nan 0.000 0.472 305 H N 0.091 119.121 119.070 -0.066 0.000 2.551 305 H HA 0.201 4.762 4.556 0.009 0.000 0.266 305 H C 0.302 175.649 175.328 0.033 0.000 0.964 305 H CA 0.885 56.955 56.048 0.036 0.000 1.180 305 H CB -0.322 29.566 29.762 0.210 0.000 1.408 305 H HN 0.658 nan 8.280 nan 0.000 0.563 306 E N 0.067 120.261 120.200 -0.011 0.000 2.807 306 E HA -0.174 4.181 4.350 0.009 0.000 0.169 306 E C -1.153 175.512 176.600 0.108 0.000 1.548 306 E CA 0.309 56.704 56.400 -0.009 0.000 0.697 306 E CB -1.818 27.901 29.700 0.033 0.000 1.106 306 E HN 0.357 nan 8.360 nan 0.000 0.382 307 F N -1.431 118.554 119.950 0.058 0.000 2.645 307 F HA 0.696 5.229 4.527 0.009 0.000 0.310 307 F C -0.739 175.095 175.800 0.057 0.000 1.102 307 F CA -1.503 56.525 58.000 0.046 0.000 0.952 307 F CB 1.035 40.063 39.000 0.047 0.000 1.326 307 F HN -0.066 nan 8.300 nan 0.000 0.456 308 L N 2.582 123.994 121.223 0.314 0.000 2.379 308 L HA 0.528 4.873 4.340 0.009 0.000 0.269 308 L C -0.332 176.760 176.870 0.371 0.000 1.084 308 L CA -0.962 54.019 54.840 0.235 0.000 0.802 308 L CB 1.609 43.752 42.059 0.140 0.000 1.175 308 L HN 0.602 nan 8.230 nan 0.000 0.448 309 I N 2.104 122.861 120.570 0.311 0.000 2.321 309 I HA 0.211 4.387 4.170 0.009 0.000 0.291 309 I C -0.777 175.553 176.117 0.355 0.000 0.998 309 I CA -0.201 61.318 61.300 0.364 0.000 1.227 309 I CB 1.273 39.519 38.000 0.411 0.000 1.368 309 I HN 0.305 nan 8.210 nan 0.000 0.466 310 F N 7.115 127.145 119.950 0.132 0.000 2.445 310 F HA 0.459 4.991 4.527 0.008 0.000 0.348 310 F C -0.230 175.593 175.800 0.038 0.000 1.125 310 F CA -1.531 56.495 58.000 0.043 0.000 0.983 310 F CB 1.131 40.123 39.000 -0.013 0.000 1.198 310 F HN 0.395 nan 8.300 nan 0.000 0.436 311 E N 3.908 124.204 120.200 0.161 0.000 2.130 311 E HA 0.149 4.504 4.350 0.009 0.000 0.284 311 E C -0.887 175.532 176.600 -0.301 0.000 1.018 311 E CA -0.056 56.293 56.400 -0.085 0.000 0.817 311 E CB 0.652 30.345 29.700 -0.011 0.000 1.078 311 E HN 0.504 nan 8.360 nan 0.000 0.396 312 D N 3.876 123.893 120.400 -0.639 0.000 2.845 312 D HA 0.060 4.705 4.640 0.009 0.000 0.235 312 D C 0.722 176.869 176.300 -0.256 0.000 1.158 312 D CA -0.103 53.531 54.000 -0.610 0.000 0.990 312 D CB -0.011 40.225 40.800 -0.939 0.000 1.094 312 D HN 0.358 nan 8.370 nan 0.000 0.486 313 R N 1.782 122.116 120.500 -0.277 0.000 2.193 313 R HA 0.059 4.404 4.340 0.009 0.000 0.213 313 R C 0.343 176.401 176.300 -0.403 0.000 1.055 313 R CA 0.506 56.352 56.100 -0.424 0.000 0.995 313 R CB -0.253 29.528 30.300 -0.866 0.000 0.893 313 R HN 0.108 nan 8.270 nan 0.000 0.459 314 K N 0.709 120.942 120.400 -0.279 0.000 3.419 314 K HA -0.196 4.130 4.320 0.009 0.000 0.272 314 K C -1.003 175.540 176.600 -0.096 0.000 0.973 314 K CA 0.500 56.674 56.287 -0.188 0.000 0.749 314 K CB -2.110 30.314 32.500 -0.128 0.000 1.403 314 K HN 0.105 nan 8.250 nan 0.000 0.456 315 F N 0.679 120.621 119.950 -0.013 0.000 2.629 315 F HA -0.011 4.521 4.527 0.007 0.000 0.377 315 F C 1.386 177.225 175.800 0.065 0.000 1.101 315 F CA 1.039 59.047 58.000 0.013 0.000 1.301 315 F CB 0.612 39.586 39.000 -0.042 0.000 1.062 315 F HN 0.386 nan 8.300 nan 0.000 0.583 316 A N 2.017 124.994 122.820 0.262 0.000 2.639 316 A HA 0.225 4.550 4.320 0.009 0.000 0.221 316 A C -0.500 177.169 177.584 0.143 0.000 0.879 316 A CA -0.435 51.730 52.037 0.213 0.000 1.189 316 A CB -0.233 18.915 19.000 0.247 0.000 1.231 316 A HN 0.606 nan 8.150 nan 0.000 0.457 317 D N 0.140 120.623 120.400 0.139 0.000 2.525 317 D HA 0.519 5.164 4.640 0.009 0.000 0.249 317 D C 0.519 176.860 176.300 0.067 0.000 1.072 317 D CA -0.394 53.663 54.000 0.096 0.000 1.067 317 D CB 1.627 42.491 40.800 0.107 0.000 1.282 317 D HN 0.459 nan 8.370 nan 0.000 0.587 318 I N -1.501 119.097 120.570 0.047 0.000 2.993 318 I HA 0.251 4.426 4.170 0.009 0.000 0.286 318 I C 1.473 177.601 176.117 0.018 0.000 1.215 318 I CA -0.239 61.078 61.300 0.028 0.000 1.393 318 I CB 0.430 38.443 38.000 0.022 0.000 1.371 318 I HN 0.387 nan 8.210 nan 0.000 0.602 319 G N 3.194 111.995 108.800 0.000 0.000 2.469 319 G HA2 -0.332 3.633 3.960 0.009 0.000 0.219 319 G HA3 -0.332 3.633 3.960 0.009 0.000 0.219 319 G C 1.334 176.224 174.900 -0.016 0.000 1.150 319 G CA 1.109 46.197 45.100 -0.019 0.000 0.763 319 G HN 0.944 nan 8.290 nan 0.000 0.561 320 N N -0.031 118.667 118.700 -0.004 0.000 2.223 320 N HA -0.113 4.632 4.740 0.009 0.000 0.185 320 N C 2.007 177.523 175.510 0.010 0.000 1.016 320 N CA 1.676 54.726 53.050 -0.000 0.000 0.863 320 N CB -0.028 38.462 38.487 0.004 0.000 0.983 320 N HN 0.268 nan 8.380 nan 0.000 0.429 321 T N 0.594 115.162 114.554 0.023 0.000 2.809 321 T HA -0.058 4.297 4.350 0.009 0.000 0.260 321 T C 2.051 176.784 174.700 0.056 0.000 1.039 321 T CA 1.278 63.404 62.100 0.044 0.000 1.141 321 T CB -0.241 68.660 68.868 0.056 0.000 0.869 321 T HN 0.305 nan 8.240 nan 0.000 0.437 322 V N 0.882 120.819 119.914 0.038 0.000 2.626 322 V HA -0.047 4.078 4.120 0.009 0.000 0.252 322 V C 2.285 178.330 176.094 -0.082 0.000 1.067 322 V CA 1.711 64.015 62.300 0.007 0.000 1.081 322 V CB -0.828 30.956 31.823 -0.064 0.000 0.686 322 V HN 0.338 nan 8.190 nan 0.000 0.468 323 K N 0.924 121.295 120.400 -0.048 0.000 2.044 323 K HA -0.247 4.079 4.320 0.009 0.000 0.210 323 K C 2.279 178.888 176.600 0.015 0.000 1.049 323 K CA 2.307 58.578 56.287 -0.026 0.000 0.927 323 K CB -0.204 32.278 32.500 -0.029 0.000 0.713 323 K HN 0.566 nan 8.250 nan 0.000 0.443 324 K N 0.109 120.528 120.400 0.032 0.000 2.103 324 K HA -0.113 4.212 4.320 0.009 0.000 0.204 324 K C 2.268 178.932 176.600 0.107 0.000 1.052 324 K CA 1.399 57.717 56.287 0.052 0.000 0.945 324 K CB 0.020 32.547 32.500 0.046 0.000 0.722 324 K HN 0.259 nan 8.250 nan 0.000 0.443 325 Q N -0.603 119.294 119.800 0.163 0.000 2.224 325 Q HA -0.158 4.187 4.340 0.009 0.000 0.203 325 Q C 1.615 177.878 176.000 0.440 0.000 0.970 325 Q CA 1.066 57.049 55.803 0.300 0.000 0.865 325 Q CB -0.021 28.967 28.738 0.417 0.000 0.922 325 Q HN 0.319 nan 8.270 nan 0.000 0.445 326 Y N 1.098 121.444 120.300 0.076 0.000 2.269 326 Y HA -0.064 4.492 4.550 0.010 0.000 0.294 326 Y C 1.985 177.899 175.900 0.023 0.000 1.120 326 Y CA 1.295 59.391 58.100 -0.007 0.000 1.159 326 Y CB 0.096 38.312 38.460 -0.407 0.000 1.024 326 Y HN 0.045 nan 8.280 nan 0.000 0.532 327 E N -0.454 119.730 120.200 -0.026 0.000 2.122 327 E HA 0.123 4.478 4.350 0.009 0.000 0.190 327 E C 1.253 177.848 176.600 -0.008 0.000 0.977 327 E CA 0.633 56.961 56.400 -0.120 0.000 0.820 327 E CB -0.148 29.491 29.700 -0.102 0.000 0.770 327 E HN 0.445 nan 8.360 nan 0.000 0.462 328 G N -0.669 108.163 108.800 0.052 0.000 3.008 328 G HA2 0.500 4.465 3.960 0.009 0.000 0.181 328 G HA3 0.500 4.465 3.960 0.009 0.000 0.181 328 G C 0.265 175.216 174.900 0.085 0.000 1.309 328 G CA -0.155 44.982 45.100 0.061 0.000 1.009 328 G HN 0.486 nan 8.290 nan 0.000 0.584 329 G N -1.165 107.664 108.800 0.048 0.000 2.692 329 G HA2 -0.179 3.786 3.960 0.009 0.000 0.248 329 G HA3 -0.179 3.786 3.960 0.009 0.000 0.248 329 G C 0.796 175.692 174.900 -0.007 0.000 1.340 329 G CA 0.072 45.173 45.100 0.002 0.000 0.896 329 G HN 0.714 nan 8.290 nan 0.000 0.570 330 I N -0.176 120.311 120.570 -0.137 0.000 2.439 330 I HA 0.041 4.216 4.170 0.009 0.000 0.251 330 I C 2.636 178.796 176.117 0.072 0.000 1.139 330 I CA 1.445 62.687 61.300 -0.097 0.000 1.438 330 I CB -1.030 36.821 38.000 -0.249 0.000 1.085 330 I HN 0.400 nan 8.210 nan 0.000 0.427 331 F N 1.448 121.449 119.950 0.085 0.000 2.335 331 F HA 0.046 4.579 4.527 0.009 0.000 0.296 331 F C 1.228 177.282 175.800 0.424 0.000 1.091 331 F CA -0.188 57.870 58.000 0.096 0.000 1.399 331 F CB -0.676 38.307 39.000 -0.028 0.000 1.067 331 F HN 0.017 nan 8.300 nan 0.000 0.520 332 K N 0.586 121.234 120.400 0.412 0.000 3.490 332 K HA -0.248 4.077 4.320 0.009 0.000 0.273 332 K C 1.002 177.687 176.600 0.141 0.000 0.916 332 K CA 0.153 56.598 56.287 0.264 0.000 0.718 332 K CB -1.857 30.805 32.500 0.270 0.000 1.477 332 K HN 0.350 nan 8.250 nan 0.000 0.452 333 I N 0.260 120.866 120.570 0.059 0.000 2.151 333 I HA -0.352 3.823 4.170 0.009 0.000 0.243 333 I C 2.543 178.274 176.117 -0.644 0.000 1.080 333 I CA 1.850 62.891 61.300 -0.431 0.000 1.339 333 I CB -0.305 37.686 38.000 -0.015 0.000 1.039 333 I HN 0.600 nan 8.210 nan 0.000 0.409 334 A N 0.576 123.149 122.820 -0.412 0.000 2.076 334 A HA -0.228 4.098 4.320 0.009 0.000 0.220 334 A C 2.437 179.844 177.584 -0.294 0.000 1.160 334 A CA 2.058 53.778 52.037 -0.530 0.000 0.653 334 A CB -0.756 17.666 19.000 -0.964 0.000 0.801 334 A HN 0.575 nan 8.150 nan 0.000 0.455 335 S N -0.996 114.579 115.700 -0.208 0.000 2.453 335 S HA -0.105 4.370 4.470 0.009 0.000 0.231 335 S C 1.587 176.248 174.600 0.103 0.000 1.005 335 S CA 0.996 59.189 58.200 -0.012 0.000 0.949 335 S CB -0.567 62.703 63.200 0.116 0.000 0.774 335 S HN 0.995 nan 8.310 nan 0.000 0.510 336 W N 0.162 121.525 121.300 0.106 0.000 2.661 336 W HA 0.644 5.310 4.660 0.009 0.000 0.288 336 W C 0.119 176.717 176.519 0.130 0.000 1.014 336 W CA -0.246 57.166 57.345 0.112 0.000 1.396 336 W CB -0.060 29.475 29.460 0.126 0.000 0.963 336 W HN 0.313 nan 8.180 nan 0.000 0.584 337 A N 2.798 125.493 122.820 -0.209 0.000 2.309 337 A HA 0.234 4.560 4.320 0.009 0.000 0.290 337 A C 0.976 178.609 177.584 0.081 0.000 1.206 337 A CA -0.082 51.931 52.037 -0.040 0.000 0.850 337 A CB 0.470 19.267 19.000 -0.338 0.000 1.118 337 A HN 0.143 nan 8.150 nan 0.000 0.523 338 D N 1.610 122.098 120.400 0.147 0.000 2.144 338 D HA -0.034 4.611 4.640 0.009 0.000 0.200 338 D C 0.259 176.599 176.300 0.066 0.000 0.978 338 D CA 1.471 55.539 54.000 0.113 0.000 0.833 338 D CB 0.142 41.007 40.800 0.109 0.000 0.961 338 D HN 0.499 nan 8.370 nan 0.000 0.470 339 L N 0.406 121.672 121.223 0.073 0.000 2.401 339 L HA 0.404 4.749 4.340 0.009 0.000 0.266 339 L C -0.259 176.686 176.870 0.124 0.000 0.991 339 L CA -0.917 53.901 54.840 -0.037 0.000 0.818 339 L CB 2.690 44.604 42.059 -0.241 0.000 1.321 339 L HN -0.223 nan 8.230 nan 0.000 0.413 340 V N -1.218 118.709 119.914 0.022 0.000 3.158 340 V HA 0.753 4.878 4.120 0.009 0.000 0.311 340 V C -1.200 174.929 176.094 0.058 0.000 1.181 340 V CA -0.725 61.675 62.300 0.168 0.000 1.054 340 V CB 2.069 33.982 31.823 0.151 0.000 1.085 340 V HN 0.894 nan 8.190 nan 0.000 0.446 341 N N 0.266 119.076 118.700 0.184 0.000 2.469 341 N HA 0.899 5.644 4.740 0.009 0.000 0.286 341 N C -0.808 174.738 175.510 0.060 0.000 1.275 341 N CA -0.290 52.789 53.050 0.047 0.000 0.790 341 N CB 2.103 40.657 38.487 0.111 0.000 1.446 341 N HN 1.520 nan 8.380 nan 0.000 0.501 342 A N -0.358 122.451 122.820 -0.018 0.000 2.520 342 A HA 0.475 4.800 4.320 0.009 0.000 0.298 342 A C -1.324 176.239 177.584 -0.035 0.000 1.051 342 A CA -0.711 51.345 52.037 0.031 0.000 0.690 342 A CB 0.880 19.913 19.000 0.055 0.000 1.281 342 A HN 0.723 nan 8.150 nan 0.000 0.402 343 H N 1.263 120.392 119.070 0.099 0.000 2.629 343 H HA 0.262 4.824 4.556 0.009 0.000 0.357 343 H C 1.432 176.804 175.328 0.074 0.000 1.121 343 H CA 0.927 57.044 56.048 0.114 0.000 1.406 343 H CB 1.796 31.635 29.762 0.129 0.000 1.456 343 H HN 0.658 nan 8.280 nan 0.000 0.579 344 V N 0.982 121.019 119.914 0.205 0.000 3.608 344 V HA -0.018 4.107 4.120 0.009 0.000 0.269 344 V C 2.028 178.089 176.094 -0.056 0.000 1.245 344 V CA 0.436 62.735 62.300 -0.002 0.000 1.138 344 V CB -0.447 31.295 31.823 -0.135 0.000 0.841 344 V HN 0.461 nan 8.190 nan 0.000 0.451 345 V N 2.226 122.184 119.914 0.073 0.000 2.453 345 V HA -0.100 4.025 4.120 0.009 0.000 0.252 345 V C 0.455 176.568 176.094 0.031 0.000 1.068 345 V CA 2.845 65.189 62.300 0.073 0.000 1.070 345 V CB -1.041 30.890 31.823 0.181 0.000 0.664 345 V HN 0.622 nan 8.190 nan 0.000 0.461 346 P HA 0.260 nan 4.420 nan 0.000 0.237 346 P C 0.604 177.905 177.300 0.002 0.000 1.178 346 P CA 1.208 64.324 63.100 0.026 0.000 0.766 346 P CB -0.396 31.328 31.700 0.039 0.000 0.876 347 G N -0.139 108.649 108.800 -0.020 0.000 2.756 347 G HA2 -0.170 3.795 3.960 0.009 0.000 0.678 347 G HA3 -0.170 3.795 3.960 0.009 0.000 0.678 347 G C 0.887 175.766 174.900 -0.035 0.000 1.349 347 G CA -0.106 44.977 45.100 -0.028 0.000 0.847 347 G HN 0.166 nan 8.290 nan 0.000 0.548 348 S N -0.618 115.063 115.700 -0.033 0.000 2.500 348 S HA 0.098 4.573 4.470 0.009 0.000 0.239 348 S C 2.558 177.101 174.600 -0.095 0.000 0.989 348 S CA 1.652 59.804 58.200 -0.079 0.000 0.951 348 S CB -0.336 62.870 63.200 0.010 0.000 0.759 348 S HN 2.235 nan 8.310 nan 0.000 0.523 349 G N 1.457 110.233 108.800 -0.040 0.000 2.475 349 G HA2 -0.202 3.763 3.960 0.009 0.000 0.220 349 G HA3 -0.202 3.763 3.960 0.009 0.000 0.220 349 G C 1.393 176.261 174.900 -0.053 0.000 1.125 349 G CA 0.856 45.935 45.100 -0.035 0.000 0.755 349 G HN 0.497 nan 8.290 nan 0.000 0.565 350 V N 0.270 120.156 119.914 -0.048 0.000 2.332 350 V HA -0.169 3.956 4.120 0.009 0.000 0.248 350 V C 2.944 178.988 176.094 -0.084 0.000 1.055 350 V CA 2.081 64.356 62.300 -0.041 0.000 1.038 350 V CB -0.153 31.674 31.823 0.007 0.000 0.651 350 V HN 0.231 nan 8.190 nan 0.000 0.450 351 V N -0.272 119.563 119.914 -0.131 0.000 2.407 351 V HA -0.182 3.944 4.120 0.009 0.000 0.245 351 V C 2.431 178.432 176.094 -0.156 0.000 1.041 351 V CA 2.129 64.340 62.300 -0.148 0.000 1.040 351 V CB -0.682 30.936 31.823 -0.341 0.000 0.671 351 V HN 0.533 nan 8.190 nan 0.000 0.455 352 K N 0.549 120.853 120.400 -0.161 0.000 2.097 352 K HA -0.107 4.218 4.320 0.009 0.000 0.206 352 K C 2.246 178.780 176.600 -0.110 0.000 1.049 352 K CA 1.516 57.751 56.287 -0.086 0.000 0.933 352 K CB -0.612 31.877 32.500 -0.019 0.000 0.717 352 K HN 0.542 nan 8.250 nan 0.000 0.442 353 G N 1.391 110.129 108.800 -0.104 0.000 2.402 353 G HA2 -0.201 3.764 3.960 0.009 0.000 0.216 353 G HA3 -0.201 3.764 3.960 0.009 0.000 0.216 353 G C 1.491 176.305 174.900 -0.143 0.000 1.162 353 G CA 0.476 45.515 45.100 -0.103 0.000 0.777 353 G HN 0.078 nan 8.290 nan 0.000 0.539 354 L N -0.117 120.988 121.223 -0.196 0.000 2.093 354 L HA -0.064 4.281 4.340 0.009 0.000 0.208 354 L C 2.935 179.569 176.870 -0.393 0.000 1.085 354 L CA 1.312 56.014 54.840 -0.229 0.000 0.755 354 L CB -0.390 41.502 42.059 -0.279 0.000 0.904 354 L HN 0.305 nan 8.230 nan 0.000 0.435 355 Q N 0.397 119.795 119.800 -0.671 0.000 2.167 355 Q HA -0.220 4.126 4.340 0.009 0.000 0.202 355 Q C 1.940 177.660 176.000 -0.467 0.000 0.970 355 Q CA 1.308 56.497 55.803 -1.022 0.000 0.855 355 Q CB 0.103 28.451 28.738 -0.650 0.000 0.911 355 Q HN 0.506 nan 8.270 nan 0.000 0.438 356 E N -0.602 119.443 120.200 -0.260 0.000 2.160 356 E HA -0.179 4.176 4.350 0.009 0.000 0.195 356 E C 1.908 178.426 176.600 -0.136 0.000 0.991 356 E CA 1.462 57.771 56.400 -0.152 0.000 0.810 356 E CB 0.189 29.829 29.700 -0.100 0.000 0.742 356 E HN 0.256 nan 8.360 nan 0.000 0.466 357 V N -0.058 119.772 119.914 -0.140 0.000 2.426 357 V HA -0.041 4.085 4.120 0.009 0.000 0.242 357 V C 2.263 178.270 176.094 -0.145 0.000 1.036 357 V CA 1.704 63.916 62.300 -0.147 0.000 1.044 357 V CB -0.392 31.325 31.823 -0.176 0.000 0.688 357 V HN 0.334 nan 8.190 nan 0.000 0.462 358 G N -0.424 108.320 108.800 -0.093 0.000 2.464 358 G HA2 -0.133 3.832 3.960 0.009 0.000 0.217 358 G HA3 -0.133 3.832 3.960 0.009 0.000 0.217 358 G C 1.523 176.468 174.900 0.075 0.000 1.138 358 G CA 0.610 45.764 45.100 0.090 0.000 0.793 358 G HN 0.356 nan 8.290 nan 0.000 0.539 359 L N 1.762 122.940 121.223 -0.074 0.000 1.955 359 L HA -0.005 4.341 4.340 0.009 0.000 0.213 359 L C 0.326 177.254 176.870 0.095 0.000 1.072 359 L CA 2.106 56.956 54.840 0.017 0.000 0.755 359 L CB -0.743 41.285 42.059 -0.052 0.000 0.888 359 L HN 0.113 nan 8.230 nan 0.000 0.432 360 P HA -0.148 nan 4.420 nan 0.000 0.222 360 P C 1.721 179.102 177.300 0.135 0.000 1.147 360 P CA 1.383 64.542 63.100 0.097 0.000 0.790 360 P CB -0.024 31.692 31.700 0.026 0.000 0.780 361 L N -1.615 119.674 121.223 0.110 0.000 2.591 361 L HA 0.107 4.452 4.340 0.009 0.000 0.228 361 L C 0.618 177.624 176.870 0.227 0.000 1.133 361 L CA 0.155 55.055 54.840 0.100 0.000 0.880 361 L CB -1.241 40.835 42.059 0.028 0.000 1.033 361 L HN 0.164 nan 8.230 nan 0.000 0.450 362 H N -0.317 118.813 119.070 0.099 0.000 2.791 362 H HA -0.124 4.438 4.556 0.009 0.000 0.302 362 H C 0.263 175.729 175.328 0.230 0.000 1.198 362 H CA -0.356 55.782 56.048 0.150 0.000 1.145 362 H CB -0.572 29.241 29.762 0.086 0.000 1.385 362 H HN 0.281 nan 8.280 nan 0.000 0.409 363 R N 0.347 121.054 120.500 0.346 0.000 2.553 363 R HA 0.639 4.984 4.340 0.009 0.000 0.263 363 R C 0.928 177.354 176.300 0.210 0.000 1.066 363 R CA 0.128 56.408 56.100 0.301 0.000 1.135 363 R CB 1.062 31.592 30.300 0.384 0.000 1.148 363 R HN 0.319 nan 8.270 nan 0.000 0.558 364 G N -1.262 107.466 108.800 -0.120 0.000 2.658 364 G HA2 0.523 4.488 3.960 0.009 0.000 0.292 364 G HA3 0.523 4.488 3.960 0.009 0.000 0.292 364 G C -1.429 172.992 174.900 -0.799 0.000 1.320 364 G CA -0.320 44.395 45.100 -0.641 0.000 0.933 364 G HN 0.593 nan 8.290 nan 0.000 0.476 365 C N 0.301 118.944 119.300 -1.094 0.000 2.797 365 C HA 0.827 5.292 4.460 0.009 0.000 0.306 365 C C -0.820 173.792 174.990 -0.630 0.000 1.207 365 C CA -0.704 57.794 59.018 -0.867 0.000 1.507 365 C CB 0.363 27.419 27.740 -1.139 0.000 2.028 365 C HN 0.644 nan 8.230 nan 0.000 0.475 366 L N 5.268 126.201 121.223 -0.485 0.000 2.341 366 L HA 0.580 4.925 4.340 0.009 0.000 0.278 366 L C -0.540 176.159 176.870 -0.285 0.000 1.005 366 L CA -0.472 54.105 54.840 -0.437 0.000 0.818 366 L CB 1.404 43.185 42.059 -0.463 0.000 1.259 366 L HN 0.512 nan 8.230 nan 0.000 0.418 367 L N 4.038 125.104 121.223 -0.262 0.000 2.325 367 L HA 0.466 4.812 4.340 0.009 0.000 0.279 367 L C -0.170 176.738 176.870 0.062 0.000 1.054 367 L CA -0.602 54.191 54.840 -0.079 0.000 0.804 367 L CB 1.864 43.898 42.059 -0.040 0.000 1.200 367 L HN 0.497 nan 8.230 nan 0.000 0.436 368 I N 2.666 123.274 120.570 0.065 0.000 2.278 368 I HA 0.098 4.274 4.170 0.009 0.000 0.296 368 I C 1.060 177.313 176.117 0.228 0.000 1.121 368 I CA 0.170 61.538 61.300 0.112 0.000 1.267 368 I CB 1.252 39.249 38.000 -0.005 0.000 1.447 368 I HN 0.789 nan 8.210 nan 0.000 0.509 369 A N 5.521 128.459 122.820 0.196 0.000 1.984 369 A HA 0.181 4.507 4.320 0.009 0.000 0.214 369 A C 0.738 178.409 177.584 0.146 0.000 1.173 369 A CA 0.780 52.907 52.037 0.150 0.000 0.673 369 A CB 0.171 19.144 19.000 -0.045 0.000 0.830 369 A HN 0.667 nan 8.150 nan 0.000 0.453 370 E N -1.470 118.794 120.200 0.107 0.000 2.408 370 E HA 0.627 4.983 4.350 0.009 0.000 0.275 370 E C -1.402 175.235 176.600 0.062 0.000 0.935 370 E CA -0.563 55.874 56.400 0.060 0.000 0.775 370 E CB 1.902 31.621 29.700 0.031 0.000 1.277 370 E HN 0.254 nan 8.360 nan 0.000 0.455 371 M N 0.733 120.349 119.600 0.026 0.000 2.662 371 M HA 0.236 4.721 4.480 0.009 0.000 0.310 371 M C 0.654 176.953 176.300 -0.002 0.000 1.204 371 M CA -0.641 54.674 55.300 0.025 0.000 0.891 371 M CB 2.064 34.679 32.600 0.025 0.000 1.732 371 M HN 0.620 nan 8.290 nan 0.000 0.467 372 S N -1.016 114.679 115.700 -0.008 0.000 2.562 372 S HA 0.059 4.534 4.470 0.009 0.000 0.221 372 S C 0.590 175.149 174.600 -0.069 0.000 0.975 372 S CA -0.188 57.990 58.200 -0.036 0.000 0.918 372 S CB -0.459 62.715 63.200 -0.043 0.000 0.772 372 S HN 0.712 nan 8.310 nan 0.000 0.531 373 S N 1.346 117.009 115.700 -0.061 0.000 2.616 373 S HA 0.466 4.941 4.470 0.009 0.000 0.277 373 S C -0.084 174.476 174.600 -0.066 0.000 1.234 373 S CA -0.669 57.486 58.200 -0.075 0.000 1.028 373 S CB 0.667 63.830 63.200 -0.062 0.000 0.988 373 S HN 0.187 nan 8.310 nan 0.000 0.522 374 T N 1.985 116.499 114.554 -0.067 0.000 2.853 374 T HA 0.476 4.831 4.350 0.009 0.000 0.298 374 T C 1.401 176.069 174.700 -0.053 0.000 0.978 374 T CA 0.879 62.946 62.100 -0.056 0.000 1.152 374 T CB 0.042 68.880 68.868 -0.050 0.000 0.914 374 T HN 1.525 nan 8.240 nan 0.000 0.539 375 G N 2.840 111.609 108.800 -0.052 0.000 2.141 375 G HA2 -0.277 3.688 3.960 0.009 0.000 0.242 375 G HA3 -0.277 3.688 3.960 0.009 0.000 0.242 375 G C 0.417 175.274 174.900 -0.073 0.000 0.982 375 G CA 0.171 45.237 45.100 -0.056 0.000 0.662 375 G HN 1.000 nan 8.290 nan 0.000 0.527 376 S N -0.433 115.221 115.700 -0.078 0.000 2.563 376 S HA 0.276 4.751 4.470 0.009 0.000 0.294 376 S C 1.686 176.203 174.600 -0.138 0.000 1.279 376 S CA 0.268 58.405 58.200 -0.105 0.000 1.069 376 S CB 0.233 63.380 63.200 -0.087 0.000 0.828 376 S HN 0.532 nan 8.310 nan 0.000 0.497 377 L N 3.947 125.045 121.223 -0.208 0.000 2.592 377 L HA 0.233 4.578 4.340 0.009 0.000 0.227 377 L C 1.500 178.107 176.870 -0.439 0.000 1.127 377 L CA 0.050 54.735 54.840 -0.258 0.000 0.884 377 L CB -0.429 41.483 42.059 -0.245 0.000 1.065 377 L HN 0.765 nan 8.230 nan 0.000 0.457 378 A N 1.212 123.755 122.820 -0.461 0.000 3.037 378 A HA 0.406 4.731 4.320 0.009 0.000 0.272 378 A C 0.530 178.044 177.584 -0.116 0.000 1.723 378 A CA 0.019 51.757 52.037 -0.499 0.000 1.413 378 A CB -0.889 17.948 19.000 -0.270 0.000 1.112 378 A HN 0.338 nan 8.150 nan 0.000 0.606 379 T N -3.160 111.361 114.554 -0.055 0.000 2.841 379 T HA 0.753 5.108 4.350 0.009 0.000 0.296 379 T C 0.834 175.570 174.700 0.060 0.000 1.166 379 T CA 0.228 62.332 62.100 0.007 0.000 1.007 379 T CB 1.127 69.980 68.868 -0.025 0.000 1.253 379 T HN 1.990 nan 8.240 nan 0.000 0.511 380 G N 1.568 110.391 108.800 0.037 0.000 2.660 380 G HA2 -0.347 3.618 3.960 0.009 0.000 0.321 380 G HA3 -0.347 3.618 3.960 0.009 0.000 0.321 380 G C 0.554 175.489 174.900 0.057 0.000 1.246 380 G CA 0.975 46.097 45.100 0.037 0.000 1.000 380 G HN 0.847 nan 8.290 nan 0.000 0.550 381 D N -0.587 119.850 120.400 0.063 0.000 2.219 381 D HA -0.012 4.633 4.640 0.009 0.000 0.205 381 D C 1.832 178.177 176.300 0.075 0.000 0.970 381 D CA 1.551 55.583 54.000 0.053 0.000 0.851 381 D CB -0.196 40.629 40.800 0.042 0.000 0.943 381 D HN 0.480 nan 8.370 nan 0.000 0.488 382 Y N 1.572 121.868 120.300 -0.006 0.000 2.114 382 Y HA -0.255 4.292 4.550 -0.004 0.000 0.284 382 Y C 2.350 178.247 175.900 -0.005 0.000 1.143 382 Y CA 1.921 60.020 58.100 -0.001 0.000 1.135 382 Y CB -0.268 38.192 38.460 0.000 0.000 0.980 382 Y HN -0.109 nan 8.280 nan 0.000 0.499 383 T N 0.560 115.259 114.554 0.243 0.000 2.720 383 T HA -0.202 4.153 4.350 0.009 0.000 0.268 383 T C 1.870 176.563 174.700 -0.012 0.000 1.037 383 T CA 1.755 63.919 62.100 0.106 0.000 1.144 383 T CB -0.284 68.614 68.868 0.050 0.000 0.864 383 T HN 0.317 nan 8.240 nan 0.000 0.444 384 R N 0.675 121.171 120.500 -0.008 0.000 2.096 384 R HA 0.010 4.355 4.340 0.009 0.000 0.235 384 R C 2.783 179.061 176.300 -0.037 0.000 1.127 384 R CA 1.226 57.309 56.100 -0.029 0.000 0.968 384 R CB -0.421 29.873 30.300 -0.010 0.000 0.861 384 R HN 0.386 nan 8.270 nan 0.000 0.440 385 A N 0.913 123.699 122.820 -0.056 0.000 1.930 385 A HA -0.093 4.232 4.320 0.009 0.000 0.217 385 A C 2.316 179.851 177.584 -0.082 0.000 1.175 385 A CA 1.573 53.560 52.037 -0.084 0.000 0.627 385 A CB -0.513 18.394 19.000 -0.154 0.000 0.815 385 A HN 0.403 nan 8.150 nan 0.000 0.443 386 A N -0.514 122.249 122.820 -0.096 0.000 1.902 386 A HA -0.008 4.317 4.320 0.009 0.000 0.217 386 A C 2.223 179.849 177.584 0.070 0.000 1.181 386 A CA 1.819 53.844 52.037 -0.020 0.000 0.623 386 A CB -0.882 18.135 19.000 0.027 0.000 0.818 386 A HN 0.378 nan 8.150 nan 0.000 0.443 387 V N -0.099 119.803 119.914 -0.020 0.000 2.358 387 V HA -0.242 3.883 4.120 0.009 0.000 0.246 387 V C 2.622 178.760 176.094 0.073 0.000 1.047 387 V CA 2.110 64.405 62.300 -0.008 0.000 1.035 387 V CB -0.804 30.925 31.823 -0.155 0.000 0.658 387 V HN 0.506 nan 8.190 nan 0.000 0.452 388 R N -0.701 119.826 120.500 0.045 0.000 2.091 388 R HA -0.197 4.149 4.340 0.009 0.000 0.238 388 R C 2.355 178.714 176.300 0.097 0.000 1.136 388 R CA 2.063 58.203 56.100 0.066 0.000 0.959 388 R CB -0.399 29.925 30.300 0.039 0.000 0.856 388 R HN 0.465 nan 8.270 nan 0.000 0.437 389 M N 0.076 119.728 119.600 0.087 0.000 2.159 389 M HA -0.150 4.335 4.480 0.009 0.000 0.263 389 M C 2.205 178.611 176.300 0.178 0.000 1.063 389 M CA 1.815 57.197 55.300 0.137 0.000 1.110 389 M CB -0.074 32.552 32.600 0.044 0.000 1.374 389 M HN 0.222 nan 8.290 nan 0.000 0.411 390 A N 0.330 123.191 122.820 0.068 0.000 1.877 390 A HA -0.210 4.115 4.320 0.009 0.000 0.216 390 A C 1.810 179.481 177.584 0.146 0.000 1.186 390 A CA 2.016 54.006 52.037 -0.077 0.000 0.620 390 A CB -0.842 17.830 19.000 -0.546 0.000 0.822 390 A HN 0.667 nan 8.150 nan 0.000 0.443 391 E N -0.288 120.039 120.200 0.211 0.000 2.110 391 E HA -0.197 4.158 4.350 0.009 0.000 0.193 391 E C 1.792 178.508 176.600 0.193 0.000 0.988 391 E CA 1.353 57.949 56.400 0.327 0.000 0.804 391 E CB -0.167 29.678 29.700 0.243 0.000 0.745 391 E HN 0.735 nan 8.360 nan 0.000 0.458 392 E N -0.374 119.903 120.200 0.128 0.000 2.435 392 E HA -0.060 4.295 4.350 0.009 0.000 0.195 392 E C 0.226 176.678 176.600 -0.246 0.000 1.029 392 E CA 0.482 56.860 56.400 -0.036 0.000 0.865 392 E CB 0.197 29.868 29.700 -0.048 0.000 0.833 392 E HN 0.340 nan 8.360 nan 0.000 0.510 393 H N -1.250 117.881 119.070 0.101 0.000 2.676 393 H HA 0.096 4.656 4.556 0.008 0.000 0.238 393 H C 1.123 176.539 175.328 0.147 0.000 1.276 393 H CA -0.045 56.070 56.048 0.111 0.000 0.983 393 H CB 0.604 30.429 29.762 0.105 0.000 2.000 393 H HN 0.026 nan 8.280 nan 0.000 0.584 394 S N 0.192 116.019 115.700 0.212 0.000 2.507 394 S HA -0.185 4.290 4.470 0.009 0.000 0.235 394 S C 1.827 176.536 174.600 0.181 0.000 0.988 394 S CA 0.952 59.276 58.200 0.207 0.000 0.944 394 S CB 0.122 63.394 63.200 0.121 0.000 0.762 394 S HN 0.646 nan 8.310 nan 0.000 0.526 395 E N -0.004 120.306 120.200 0.184 0.000 2.338 395 E HA -0.113 4.242 4.350 0.009 0.000 0.197 395 E C 1.302 178.140 176.600 0.398 0.000 1.007 395 E CA 0.799 57.322 56.400 0.205 0.000 0.849 395 E CB -0.353 29.421 29.700 0.123 0.000 0.774 395 E HN 0.681 nan 8.360 nan 0.000 0.506 396 F N 0.812 120.854 119.950 0.154 0.000 2.658 396 F HA 0.227 4.759 4.527 0.008 0.000 0.293 396 F C 0.310 176.052 175.800 -0.097 0.000 0.986 396 F CA -0.341 57.695 58.000 0.059 0.000 1.182 396 F CB 0.741 39.769 39.000 0.046 0.000 0.965 396 F HN -0.290 nan 8.300 nan 0.000 0.659 397 V N 3.651 123.508 119.914 -0.095 0.000 2.427 397 V HA 0.154 4.279 4.120 0.009 0.000 0.268 397 V C 1.145 177.131 176.094 -0.179 0.000 1.046 397 V CA 0.379 62.507 62.300 -0.288 0.000 0.970 397 V CB 0.782 32.496 31.823 -0.182 0.000 1.001 397 V HN 0.229 nan 8.190 nan 0.000 0.476 398 V N 2.207 121.908 119.914 -0.354 0.000 3.578 398 V HA 0.802 4.927 4.120 0.009 0.000 0.290 398 V C 0.693 176.690 176.094 -0.161 0.000 1.376 398 V CA 0.853 63.024 62.300 -0.214 0.000 1.083 398 V CB -0.201 31.403 31.823 -0.366 0.000 0.911 398 V HN 1.021 nan 8.190 nan 0.000 0.433 399 G N -0.159 108.351 108.800 -0.484 0.000 2.336 399 G HA2 0.452 4.417 3.960 0.009 0.000 0.286 399 G HA3 0.452 4.417 3.960 0.009 0.000 0.286 399 G C -1.824 172.396 174.900 -1.134 0.000 1.269 399 G CA -0.586 44.048 45.100 -0.777 0.000 0.873 399 G HN 0.143 nan 8.290 nan 0.000 0.494 400 F N -0.266 119.486 119.950 -0.330 0.000 2.588 400 F HA 0.677 5.212 4.527 0.013 0.000 0.314 400 F C 0.049 175.767 175.800 -0.136 0.000 1.069 400 F CA -1.099 56.760 58.000 -0.235 0.000 0.931 400 F CB 2.040 40.918 39.000 -0.204 0.000 1.260 400 F HN 0.175 nan 8.300 nan 0.000 0.465 401 I N 2.606 123.246 120.570 0.117 0.000 2.312 401 I HA 0.427 4.603 4.170 0.009 0.000 0.291 401 I C 0.043 176.252 176.117 0.154 0.000 1.031 401 I CA 0.011 61.380 61.300 0.115 0.000 1.293 401 I CB 0.322 38.377 38.000 0.092 0.000 1.403 401 I HN 0.717 nan 8.210 nan 0.000 0.484 402 S N 3.236 119.027 115.700 0.153 0.000 2.643 402 S HA 0.620 5.096 4.470 0.009 0.000 0.270 402 S C 0.385 175.043 174.600 0.096 0.000 1.166 402 S CA -0.252 58.020 58.200 0.120 0.000 0.815 402 S CB 1.493 64.771 63.200 0.130 0.000 1.139 402 S HN 0.608 nan 8.310 nan 0.000 0.472 403 G N 0.155 108.990 108.800 0.058 0.000 2.744 403 G HA2 0.450 4.415 3.960 0.009 0.000 0.211 403 G HA3 0.450 4.415 3.960 0.009 0.000 0.211 403 G C 0.390 175.308 174.900 0.030 0.000 1.146 403 G CA 0.574 45.700 45.100 0.044 0.000 0.787 403 G HN 1.560 nan 8.290 nan 0.000 0.534 404 S N -1.520 114.186 115.700 0.009 0.000 2.672 404 S HA 0.510 4.985 4.470 0.009 0.000 0.271 404 S C -0.704 173.807 174.600 -0.148 0.000 1.171 404 S CA -0.945 57.228 58.200 -0.045 0.000 0.817 404 S CB 1.674 64.844 63.200 -0.049 0.000 1.150 404 S HN 0.174 nan 8.310 nan 0.000 0.478 405 R N 0.660 120.984 120.500 -0.294 0.000 2.473 405 R HA 0.275 4.621 4.340 0.009 0.000 0.315 405 R C 0.955 177.062 176.300 -0.322 0.000 0.972 405 R CA 0.529 56.253 56.100 -0.626 0.000 1.047 405 R CB 0.070 30.132 30.300 -0.397 0.000 0.932 405 R HN 0.728 nan 8.270 nan 0.000 0.411 406 V N 0.188 119.978 119.914 -0.207 0.000 3.635 406 V HA 0.225 4.350 4.120 0.009 0.000 0.266 406 V C 0.410 176.451 176.094 -0.089 0.000 1.316 406 V CA 0.239 62.450 62.300 -0.149 0.000 1.060 406 V CB 0.859 32.487 31.823 -0.325 0.000 0.820 406 V HN 0.495 nan 8.190 nan 0.000 0.447 407 S N -0.186 115.611 115.700 0.162 0.000 2.536 407 S HA 0.622 5.098 4.470 0.009 0.000 0.298 407 S C 0.319 175.083 174.600 0.273 0.000 1.083 407 S CA -0.692 57.649 58.200 0.234 0.000 0.995 407 S CB 1.892 65.353 63.200 0.435 0.000 1.058 407 S HN 0.203 nan 8.310 nan 0.000 0.488 408 M N 2.288 122.008 119.600 0.199 0.000 2.495 408 M HA 0.161 4.646 4.480 0.009 0.000 0.237 408 M C 0.010 176.418 176.300 0.180 0.000 1.131 408 M CA 0.463 55.856 55.300 0.157 0.000 1.032 408 M CB -0.535 32.120 32.600 0.092 0.000 1.513 408 M HN 0.518 nan 8.290 nan 0.000 0.488 409 K N 2.236 122.788 120.400 0.253 0.000 2.349 409 K HA 0.086 4.411 4.320 0.009 0.000 0.289 409 K C -1.528 175.172 176.600 0.167 0.000 1.064 409 K CA -1.145 55.248 56.287 0.176 0.000 0.947 409 K CB 0.772 33.364 32.500 0.153 0.000 1.007 409 K HN -0.037 nan 8.250 nan 0.000 0.478 410 P HA -0.083 nan 4.420 nan 0.000 0.233 410 P C -0.006 177.326 177.300 0.053 0.000 1.167 410 P CA 0.864 64.029 63.100 0.107 0.000 0.770 410 P CB 0.421 32.167 31.700 0.076 0.000 0.837 411 E N -0.657 119.493 120.200 -0.083 0.000 2.347 411 E HA 0.013 4.368 4.350 0.009 0.000 0.196 411 E C 0.340 176.815 176.600 -0.208 0.000 1.008 411 E CA 0.441 56.727 56.400 -0.190 0.000 0.852 411 E CB -0.546 28.940 29.700 -0.357 0.000 0.783 411 E HN 0.358 nan 8.360 nan 0.000 0.505 412 F N 0.580 120.533 119.950 0.006 0.000 2.394 412 F HA 0.282 4.816 4.527 0.011 0.000 0.340 412 F C 0.313 176.048 175.800 -0.109 0.000 1.105 412 F CA -1.103 56.832 58.000 -0.109 0.000 1.124 412 F CB 0.749 39.696 39.000 -0.088 0.000 1.145 412 F HN -0.219 nan 8.300 nan 0.000 0.505 413 L N 3.471 124.702 121.223 0.014 0.000 2.350 413 L HA 0.336 4.681 4.340 0.009 0.000 0.275 413 L C -0.801 175.981 176.870 -0.145 0.000 1.099 413 L CA -0.564 54.264 54.840 -0.021 0.000 0.808 413 L CB 0.643 42.651 42.059 -0.085 0.000 1.149 413 L HN 0.551 nan 8.230 nan 0.000 0.442 414 H N 2.786 121.944 119.070 0.147 0.000 2.587 414 H HA 0.553 5.113 4.556 0.007 0.000 0.325 414 H C -1.067 174.314 175.328 0.088 0.000 1.012 414 H CA -0.455 55.687 56.048 0.156 0.000 1.213 414 H CB 1.351 31.213 29.762 0.167 0.000 1.431 414 H HN 0.255 nan 8.280 nan 0.000 0.492 415 L N 3.045 124.353 121.223 0.142 0.000 2.322 415 L HA 0.459 4.804 4.340 0.009 0.000 0.281 415 L C -0.064 176.882 176.870 0.126 0.000 1.014 415 L CA -0.218 54.681 54.840 0.098 0.000 0.815 415 L CB 1.922 43.997 42.059 0.026 0.000 1.247 415 L HN 0.629 nan 8.230 nan 0.000 0.421 416 T N 4.606 119.232 114.554 0.120 0.000 2.815 416 T HA 0.528 4.883 4.350 0.009 0.000 0.289 416 T C -2.582 172.179 174.700 0.102 0.000 1.000 416 T CA -1.062 61.105 62.100 0.113 0.000 0.958 416 T CB 1.830 70.764 68.868 0.111 0.000 0.944 416 T HN 0.301 nan 8.240 nan 0.000 0.442 417 P HA 0.484 nan 4.420 nan 0.000 0.301 417 P C 0.426 177.782 177.300 0.093 0.000 1.309 417 P CA -0.239 62.914 63.100 0.088 0.000 0.782 417 P CB 0.601 32.345 31.700 0.074 0.000 1.282 418 G N -1.763 107.105 108.800 0.113 0.000 2.289 418 G HA2 -0.091 3.874 3.960 0.009 0.000 0.280 418 G HA3 -0.091 3.874 3.960 0.009 0.000 0.280 418 G C -0.511 174.584 174.900 0.324 0.000 1.089 418 G CA -0.165 45.007 45.100 0.121 0.000 0.939 418 G HN 0.468 nan 8.290 nan 0.000 0.499 419 V N 0.484 120.619 119.914 0.369 0.000 2.531 419 V HA 0.734 4.859 4.120 0.009 0.000 0.301 419 V C 0.139 176.321 176.094 0.145 0.000 1.034 419 V CA -0.515 61.938 62.300 0.256 0.000 0.865 419 V CB 1.842 33.761 31.823 0.161 0.000 0.995 419 V HN 0.550 nan 8.190 nan 0.000 0.424 420 Q N 2.571 122.444 119.800 0.122 0.000 2.462 420 Q HA 0.501 4.846 4.340 0.009 0.000 0.285 420 Q C 0.307 176.391 176.000 0.140 0.000 1.035 420 Q CA -0.855 54.985 55.803 0.060 0.000 0.799 420 Q CB 3.012 31.503 28.738 -0.412 0.000 1.452 420 Q HN 0.550 nan 8.270 nan 0.000 0.404 421 L N 0.179 121.466 121.223 0.107 0.000 2.093 421 L HA -0.062 4.283 4.340 0.009 0.000 0.208 421 L C 0.554 177.411 176.870 -0.021 0.000 1.085 421 L CA 1.157 55.963 54.840 -0.056 0.000 0.755 421 L CB -0.049 41.872 42.059 -0.229 0.000 0.904 421 L HN 0.484 nan 8.230 nan 0.000 0.435 422 E N 0.617 120.806 120.200 -0.019 0.000 2.313 422 E HA 0.375 4.731 4.350 0.009 0.000 0.272 422 E C -0.173 176.443 176.600 0.027 0.000 1.038 422 E CA -0.243 56.154 56.400 -0.006 0.000 0.863 422 E CB 1.338 31.029 29.700 -0.015 0.000 1.060 422 E HN 0.090 nan 8.360 nan 0.000 0.402 423 A N 1.307 124.154 122.820 0.045 0.000 2.483 423 A HA 0.540 4.866 4.320 0.009 0.000 0.238 423 A C 0.719 178.366 177.584 0.104 0.000 1.070 423 A CA 0.913 52.996 52.037 0.078 0.000 0.770 423 A CB 0.155 19.189 19.000 0.055 0.000 1.008 423 A HN 0.692 nan 8.150 nan 0.000 0.497 424 G N -0.596 108.301 108.800 0.161 0.000 2.332 424 G HA2 0.589 4.554 3.960 0.009 0.000 0.265 424 G HA3 0.589 4.554 3.960 0.009 0.000 0.265 424 G C -0.230 174.821 174.900 0.252 0.000 1.329 424 G CA 0.095 45.302 45.100 0.179 0.000 0.949 424 G HN 2.210 nan 8.290 nan 0.000 0.476 425 G N -0.986 107.952 108.800 0.231 0.000 2.634 425 G HA2 0.752 4.717 3.960 0.009 0.000 0.309 425 G HA3 0.752 4.717 3.960 0.009 0.000 0.309 425 G C -1.483 173.497 174.900 0.132 0.000 1.299 425 G CA 0.946 46.088 45.100 0.069 0.000 0.798 425 G HN 1.412 nan 8.290 nan 0.000 0.490 426 D N -2.196 118.214 120.400 0.016 0.000 2.650 426 D HA 0.307 4.953 4.640 0.009 0.000 0.255 426 D C 0.567 176.873 176.300 0.011 0.000 1.135 426 D CA -0.609 53.422 54.000 0.051 0.000 1.099 426 D CB 0.595 41.430 40.800 0.058 0.000 1.273 426 D HN 0.329 nan 8.370 nan 0.000 0.628 427 N N -0.704 118.003 118.700 0.012 0.000 2.383 427 N HA 0.040 4.785 4.740 0.009 0.000 0.192 427 N C 0.195 175.699 175.510 -0.011 0.000 1.141 427 N CA 0.092 53.143 53.050 0.001 0.000 0.851 427 N CB -0.126 38.364 38.487 0.006 0.000 0.976 427 N HN 0.450 nan 8.380 nan 0.000 0.465 428 L N -0.757 120.453 121.223 -0.021 0.000 3.291 428 L HA 0.444 4.789 4.340 0.009 0.000 0.307 428 L C 0.816 177.659 176.870 -0.045 0.000 1.303 428 L CA -0.177 54.646 54.840 -0.029 0.000 0.949 428 L CB 0.514 42.557 42.059 -0.026 0.000 1.375 428 L HN 0.246 nan 8.230 nan 0.000 0.596 429 G N -0.152 108.616 108.800 -0.053 0.000 2.195 429 G HA2 -0.322 3.643 3.960 0.009 0.000 0.246 429 G HA3 -0.322 3.643 3.960 0.009 0.000 0.246 429 G C 0.243 175.080 174.900 -0.106 0.000 0.984 429 G CA 0.100 45.160 45.100 -0.068 0.000 0.633 429 G HN 0.398 nan 8.290 nan 0.000 0.525 430 Q N 1.077 120.792 119.800 -0.142 0.000 2.352 430 Q HA 0.613 4.958 4.340 0.009 0.000 0.260 430 Q C 0.223 176.007 176.000 -0.359 0.000 0.976 430 Q CA 0.550 56.193 55.803 -0.265 0.000 0.881 430 Q CB 0.352 28.893 28.738 -0.328 0.000 1.235 430 Q HN 0.580 nan 8.270 nan 0.000 0.419 431 Q N 2.477 122.027 119.800 -0.417 0.000 2.372 431 Q HA 0.423 4.768 4.340 0.009 0.000 0.273 431 Q C -1.409 174.350 176.000 -0.401 0.000 1.078 431 Q CA -0.754 54.854 55.803 -0.325 0.000 0.806 431 Q CB 1.795 30.448 28.738 -0.142 0.000 1.332 431 Q HN 0.581 nan 8.270 nan 0.000 0.435 432 Y N 0.590 120.905 120.300 0.024 0.000 2.409 432 Y HA 0.442 4.999 4.550 0.011 0.000 0.339 432 Y C 0.155 176.078 175.900 0.037 0.000 1.033 432 Y CA -0.719 57.402 58.100 0.035 0.000 1.094 432 Y CB 1.630 40.115 38.460 0.042 0.000 1.210 432 Y HN 0.504 nan 8.280 nan 0.000 0.456 433 N N 0.035 118.870 118.700 0.225 0.000 2.380 433 N HA 0.394 5.139 4.740 0.009 0.000 0.290 433 N C -1.037 174.563 175.510 0.150 0.000 1.236 433 N CA -0.614 52.523 53.050 0.146 0.000 0.780 433 N CB 2.204 40.750 38.487 0.099 0.000 1.438 433 N HN 0.637 nan 8.380 nan 0.000 0.491 434 S N 0.001 115.766 115.700 0.109 0.000 2.617 434 S HA 0.325 4.800 4.470 0.009 0.000 0.269 434 S C -1.842 172.825 174.600 0.111 0.000 1.292 434 S CA -0.873 57.388 58.200 0.102 0.000 1.010 434 S CB 1.734 64.970 63.200 0.060 0.000 0.944 434 S HN 0.266 nan 8.310 nan 0.000 0.536 435 P HA -0.162 nan 4.420 nan 0.000 0.216 435 P C 1.678 179.036 177.300 0.096 0.000 1.153 435 P CA 1.322 64.501 63.100 0.131 0.000 0.858 435 P CB 0.008 31.795 31.700 0.146 0.000 0.789 436 Q N -0.422 119.419 119.800 0.067 0.000 2.084 436 Q HA -0.258 4.087 4.340 0.009 0.000 0.202 436 Q C 2.216 178.242 176.000 0.044 0.000 0.978 436 Q CA 1.691 57.523 55.803 0.049 0.000 0.844 436 Q CB -0.273 28.483 28.738 0.029 0.000 0.898 436 Q HN 0.081 nan 8.270 nan 0.000 0.426 437 E N -0.529 119.700 120.200 0.048 0.000 2.047 437 E HA -0.138 4.218 4.350 0.009 0.000 0.191 437 E C 1.794 178.422 176.600 0.047 0.000 0.987 437 E CA 1.535 57.960 56.400 0.042 0.000 0.799 437 E CB -0.221 29.506 29.700 0.045 0.000 0.752 437 E HN 0.217 nan 8.360 nan 0.000 0.449 438 V N 0.659 120.613 119.914 0.066 0.000 2.379 438 V HA -0.158 3.967 4.120 0.009 0.000 0.245 438 V C 2.223 178.360 176.094 0.072 0.000 1.044 438 V CA 1.342 63.684 62.300 0.070 0.000 1.036 438 V CB -0.313 31.566 31.823 0.093 0.000 0.664 438 V HN 0.333 nan 8.190 nan 0.000 0.453 439 I N 0.481 121.103 120.570 0.087 0.000 2.400 439 I HA 0.023 4.198 4.170 0.009 0.000 0.248 439 I C 2.487 178.642 176.117 0.064 0.000 1.109 439 I CA 1.741 63.101 61.300 0.100 0.000 1.425 439 I CB -1.749 36.334 38.000 0.138 0.000 1.094 439 I HN 0.350 nan 8.210 nan 0.000 0.425 440 G N 0.990 109.817 108.800 0.045 0.000 2.425 440 G HA2 -0.170 3.796 3.960 0.009 0.000 0.213 440 G HA3 -0.170 3.796 3.960 0.009 0.000 0.213 440 G C 1.724 176.625 174.900 0.002 0.000 1.201 440 G CA 0.445 45.554 45.100 0.015 0.000 0.799 440 G HN 0.205 nan 8.290 nan 0.000 0.534 441 K N -0.124 120.280 120.400 0.007 0.000 2.242 441 K HA 0.257 4.582 4.320 0.009 0.000 0.200 441 K C 2.386 178.983 176.600 -0.005 0.000 1.050 441 K CA 0.307 56.593 56.287 -0.001 0.000 0.981 441 K CB 0.090 32.592 32.500 0.002 0.000 0.795 441 K HN 0.103 nan 8.250 nan 0.000 0.477 442 R N -0.658 119.843 120.500 0.002 0.000 2.300 442 R HA 0.160 4.505 4.340 0.009 0.000 0.199 442 R C 0.430 176.711 176.300 -0.033 0.000 0.920 442 R CA 0.622 56.715 56.100 -0.012 0.000 1.046 442 R CB 0.512 30.812 30.300 0.001 0.000 0.984 442 R HN 0.314 nan 8.270 nan 0.000 0.493 443 G N 1.236 110.027 108.800 -0.015 0.000 2.143 443 G HA2 -0.303 3.662 3.960 0.009 0.000 0.248 443 G HA3 -0.303 3.662 3.960 0.009 0.000 0.248 443 G C 0.135 175.023 174.900 -0.020 0.000 0.991 443 G CA 0.545 45.630 45.100 -0.024 0.000 0.689 443 G HN 0.351 nan 8.290 nan 0.000 0.522 444 S N -0.996 114.720 115.700 0.027 0.000 2.624 444 S HA 0.487 4.963 4.470 0.009 0.000 0.263 444 S C 1.248 175.961 174.600 0.189 0.000 1.287 444 S CA 0.323 58.581 58.200 0.098 0.000 0.990 444 S CB 0.679 63.949 63.200 0.117 0.000 0.950 444 S HN 0.225 nan 8.310 nan 0.000 0.561 445 D N 0.638 121.188 120.400 0.250 0.000 2.338 445 D HA 0.293 4.938 4.640 0.009 0.000 0.224 445 D C 0.087 176.496 176.300 0.182 0.000 0.967 445 D CA 0.835 55.009 54.000 0.290 0.000 0.896 445 D CB 0.251 41.218 40.800 0.279 0.000 1.028 445 D HN 0.401 nan 8.370 nan 0.000 0.493 446 I N 1.436 122.076 120.570 0.117 0.000 2.647 446 I HA 0.281 4.456 4.170 0.009 0.000 0.295 446 I C -0.456 175.719 176.117 0.098 0.000 1.078 446 I CA -1.113 60.228 61.300 0.068 0.000 1.048 446 I CB 2.906 40.907 38.000 0.001 0.000 1.239 446 I HN -0.170 nan 8.210 nan 0.000 0.421 447 I N 3.648 124.278 120.570 0.100 0.000 2.392 447 I HA 0.569 4.744 4.170 0.009 0.000 0.295 447 I C -0.830 175.322 176.117 0.059 0.000 0.985 447 I CA -0.434 60.924 61.300 0.097 0.000 1.221 447 I CB 1.305 39.382 38.000 0.129 0.000 1.366 447 I HN 0.370 nan 8.210 nan 0.000 0.467 448 I N 6.617 127.220 120.570 0.055 0.000 2.330 448 I HA 0.402 4.577 4.170 0.009 0.000 0.289 448 I C -0.660 175.444 176.117 -0.021 0.000 1.001 448 I CA -0.769 60.546 61.300 0.025 0.000 1.193 448 I CB 1.699 39.736 38.000 0.063 0.000 1.345 448 I HN 0.389 nan 8.210 nan 0.000 0.461 449 V N 5.884 125.735 119.914 -0.106 0.000 2.483 449 V HA 0.539 4.664 4.120 0.009 0.000 0.297 449 V C 0.568 176.547 176.094 -0.193 0.000 1.027 449 V CA -0.310 61.854 62.300 -0.225 0.000 0.855 449 V CB 1.265 32.766 31.823 -0.536 0.000 0.995 449 V HN 0.945 nan 8.190 nan 0.000 0.424 450 G N 3.377 112.099 108.800 -0.129 0.000 2.529 450 G HA2 0.109 4.074 3.960 0.009 0.000 0.220 450 G HA3 0.109 4.074 3.960 0.009 0.000 0.220 450 G C 1.093 175.931 174.900 -0.104 0.000 1.976 450 G CA -0.161 44.886 45.100 -0.089 0.000 0.789 450 G HN 0.538 nan 8.290 nan 0.000 0.695 451 R N 0.341 120.808 120.500 -0.055 0.000 2.127 451 R HA -0.051 4.294 4.340 0.009 0.000 0.238 451 R C 2.634 178.872 176.300 -0.103 0.000 1.134 451 R CA 1.164 57.230 56.100 -0.056 0.000 0.975 451 R CB -0.535 29.762 30.300 -0.006 0.000 0.865 451 R HN 0.401 nan 8.270 nan 0.000 0.447 452 G N 0.497 109.186 108.800 -0.186 0.000 2.462 452 G HA2 -0.224 3.741 3.960 0.009 0.000 0.220 452 G HA3 -0.224 3.741 3.960 0.009 0.000 0.220 452 G C 1.322 176.188 174.900 -0.057 0.000 1.121 452 G CA 0.796 45.814 45.100 -0.137 0.000 0.758 452 G HN 0.231 nan 8.290 nan 0.000 0.559 453 I N 0.515 120.977 120.570 -0.179 0.000 2.899 453 I HA 0.120 4.295 4.170 0.009 0.000 0.257 453 I C 2.576 178.661 176.117 -0.052 0.000 1.115 453 I CA 0.293 61.541 61.300 -0.085 0.000 1.451 453 I CB -0.109 37.801 38.000 -0.151 0.000 1.251 453 I HN 0.199 nan 8.210 nan 0.000 0.456 454 I N -1.550 118.978 120.570 -0.070 0.000 2.493 454 I HA -0.130 4.045 4.170 0.009 0.000 0.254 454 I C 2.027 178.127 176.117 -0.028 0.000 1.160 454 I CA 1.351 62.623 61.300 -0.046 0.000 1.445 454 I CB -0.453 37.519 38.000 -0.046 0.000 1.086 454 I HN 0.006 nan 8.210 nan 0.000 0.433 455 S N 1.288 116.973 115.700 -0.025 0.000 2.522 455 S HA 0.335 4.810 4.470 0.009 0.000 0.227 455 S C 1.261 175.857 174.600 -0.005 0.000 0.986 455 S CA 0.360 58.552 58.200 -0.013 0.000 0.929 455 S CB -0.324 62.868 63.200 -0.013 0.000 0.769 455 S HN 0.628 nan 8.310 nan 0.000 0.529 456 A N 1.114 123.934 122.820 -0.000 0.000 2.425 456 A HA 0.679 5.004 4.320 0.009 0.000 0.242 456 A C 1.537 179.123 177.584 0.002 0.000 1.077 456 A CA 0.228 52.270 52.037 0.008 0.000 0.781 456 A CB -0.016 18.998 19.000 0.024 0.000 1.020 456 A HN 0.317 nan 8.150 nan 0.000 0.494 457 A N 0.711 123.532 122.820 0.002 0.000 1.858 457 A HA -0.026 4.299 4.320 0.009 0.000 0.216 457 A C 1.036 178.620 177.584 -0.002 0.000 1.190 457 A CA 1.892 53.928 52.037 -0.001 0.000 0.617 457 A CB -0.335 18.665 19.000 -0.000 0.000 0.827 457 A HN 0.794 nan 8.150 nan 0.000 0.443 458 D N -1.374 119.026 120.400 0.001 0.000 2.467 458 D HA 0.423 5.068 4.640 0.009 0.000 0.220 458 D C 0.870 177.171 176.300 0.002 0.000 1.103 458 D CA -0.379 53.620 54.000 -0.001 0.000 0.886 458 D CB 0.767 41.567 40.800 -0.000 0.000 1.025 458 D HN 0.034 nan 8.370 nan 0.000 0.514 459 R N 2.165 122.662 120.500 -0.005 0.000 2.115 459 R HA -0.019 4.326 4.340 0.009 0.000 0.230 459 R C 1.754 178.049 176.300 -0.008 0.000 1.111 459 R CA 0.488 56.583 56.100 -0.008 0.000 0.976 459 R CB -0.304 29.981 30.300 -0.025 0.000 0.870 459 R HN 0.399 nan 8.270 nan 0.000 0.445 460 L N 1.137 122.352 121.223 -0.014 0.000 2.027 460 L HA -0.122 4.223 4.340 0.009 0.000 0.206 460 L C 2.064 178.934 176.870 -0.001 0.000 1.074 460 L CA 1.946 56.775 54.840 -0.017 0.000 0.745 460 L CB -0.692 41.353 42.059 -0.024 0.000 0.898 460 L HN 0.286 nan 8.230 nan 0.000 0.433 461 E N -0.531 119.671 120.200 0.004 0.000 2.085 461 E HA -0.251 4.104 4.350 0.009 0.000 0.194 461 E C 2.014 178.631 176.600 0.028 0.000 0.994 461 E CA 1.256 57.661 56.400 0.009 0.000 0.801 461 E CB -0.152 29.551 29.700 0.004 0.000 0.743 461 E HN 0.597 nan 8.360 nan 0.000 0.453 462 A N 1.298 124.147 122.820 0.049 0.000 1.902 462 A HA -0.080 4.245 4.320 0.009 0.000 0.217 462 A C 2.429 180.133 177.584 0.199 0.000 1.181 462 A CA 1.842 53.950 52.037 0.117 0.000 0.623 462 A CB -0.794 18.282 19.000 0.126 0.000 0.818 462 A HN 0.430 nan 8.150 nan 0.000 0.443 463 A N -0.586 122.303 122.820 0.114 0.000 1.933 463 A HA -0.153 4.173 4.320 0.009 0.000 0.218 463 A C 1.954 179.601 177.584 0.106 0.000 1.175 463 A CA 1.686 53.785 52.037 0.104 0.000 0.628 463 A CB -0.414 18.590 19.000 0.007 0.000 0.814 463 A HN 0.459 nan 8.150 nan 0.000 0.444 464 E N -0.339 119.895 120.200 0.057 0.000 2.110 464 E HA -0.158 4.198 4.350 0.009 0.000 0.193 464 E C 2.103 178.727 176.600 0.040 0.000 0.988 464 E CA 1.115 57.536 56.400 0.035 0.000 0.804 464 E CB -0.367 29.339 29.700 0.010 0.000 0.745 464 E HN 0.691 nan 8.360 nan 0.000 0.458 465 M N -0.560 119.054 119.600 0.022 0.000 2.086 465 M HA -0.185 4.300 4.480 0.009 0.000 0.261 465 M C 2.178 178.428 176.300 -0.083 0.000 1.067 465 M CA 1.454 56.718 55.300 -0.061 0.000 1.116 465 M CB -0.583 31.926 32.600 -0.151 0.000 1.348 465 M HN 0.123 nan 8.290 nan 0.000 0.407 466 Y N -0.155 120.157 120.300 0.019 0.000 2.200 466 Y HA -0.168 4.387 4.550 0.008 0.000 0.290 466 Y C 2.665 178.604 175.900 0.065 0.000 1.137 466 Y CA 1.551 59.671 58.100 0.033 0.000 1.163 466 Y CB -0.535 37.934 38.460 0.014 0.000 0.988 466 Y HN 0.188 nan 8.280 nan 0.000 0.518 467 R N 0.888 121.506 120.500 0.196 0.000 2.080 467 R HA -0.201 4.144 4.340 0.009 0.000 0.236 467 R C 2.023 178.443 176.300 0.200 0.000 1.137 467 R CA 1.999 58.197 56.100 0.163 0.000 0.943 467 R CB -0.153 30.195 30.300 0.080 0.000 0.846 467 R HN 0.260 nan 8.270 nan 0.000 0.431 468 K N -0.176 120.310 120.400 0.142 0.000 2.057 468 K HA -0.084 4.241 4.320 0.009 0.000 0.207 468 K C 2.141 178.846 176.600 0.175 0.000 1.049 468 K CA 1.255 57.640 56.287 0.163 0.000 0.931 468 K CB -0.146 32.407 32.500 0.089 0.000 0.714 468 K HN 0.245 nan 8.250 nan 0.000 0.440 469 A N 1.695 124.580 122.820 0.109 0.000 1.865 469 A HA -0.172 4.153 4.320 0.009 0.000 0.217 469 A C 2.404 180.079 177.584 0.152 0.000 1.191 469 A CA 2.089 54.178 52.037 0.088 0.000 0.623 469 A CB -0.812 18.196 19.000 0.012 0.000 0.826 469 A HN 0.344 nan 8.150 nan 0.000 0.444 470 A N -1.867 121.077 122.820 0.208 0.000 1.930 470 A HA -0.138 4.187 4.320 0.009 0.000 0.217 470 A C 2.120 179.891 177.584 0.311 0.000 1.175 470 A CA 1.253 53.434 52.037 0.240 0.000 0.627 470 A CB -0.782 18.368 19.000 0.250 0.000 0.815 470 A HN 0.850 nan 8.150 nan 0.000 0.443 471 W N 0.749 122.155 121.300 0.177 0.000 2.409 471 W HA -0.140 4.525 4.660 0.009 0.000 0.299 471 W C 1.872 178.541 176.519 0.250 0.000 1.203 471 W CA 1.971 59.465 57.345 0.248 0.000 1.298 471 W CB -0.053 29.522 29.460 0.192 0.000 1.127 471 W HN 0.482 nan 8.180 nan 0.000 0.528 472 E N 0.926 121.260 120.200 0.223 0.000 2.110 472 E HA -0.145 4.210 4.350 0.009 0.000 0.193 472 E C 2.201 178.793 176.600 -0.013 0.000 0.988 472 E CA 2.140 58.583 56.400 0.072 0.000 0.804 472 E CB -0.653 29.107 29.700 0.101 0.000 0.745 472 E HN 0.133 nan 8.360 nan 0.000 0.458 473 A N -0.081 122.765 122.820 0.042 0.000 1.908 473 A HA -0.207 4.118 4.320 0.009 0.000 0.218 473 A C 2.250 179.821 177.584 -0.021 0.000 1.181 473 A CA 1.734 53.784 52.037 0.022 0.000 0.627 473 A CB -1.133 17.909 19.000 0.071 0.000 0.818 473 A HN 0.579 nan 8.150 nan 0.000 0.445 474 Y N 0.632 120.836 120.300 -0.160 0.000 2.114 474 Y HA -0.175 4.380 4.550 0.008 0.000 0.284 474 Y C 1.877 177.547 175.900 -0.383 0.000 1.143 474 Y CA 1.828 59.757 58.100 -0.286 0.000 1.135 474 Y CB -0.538 37.699 38.460 -0.371 0.000 0.980 474 Y HN 0.186 nan 8.280 nan 0.000 0.499 475 L N -0.283 120.477 121.223 -0.772 0.000 2.081 475 L HA -0.277 4.068 4.340 0.009 0.000 0.212 475 L C 2.530 179.135 176.870 -0.441 0.000 1.080 475 L CA 1.643 56.045 54.840 -0.730 0.000 0.754 475 L CB -0.785 41.019 42.059 -0.426 0.000 0.893 475 L HN 0.255 nan 8.230 nan 0.000 0.433 476 S N 0.044 115.573 115.700 -0.285 0.000 2.368 476 S HA -0.169 4.306 4.470 0.009 0.000 0.224 476 S C 1.838 176.326 174.600 -0.187 0.000 1.029 476 S CA 1.499 59.589 58.200 -0.182 0.000 0.988 476 S CB -0.215 62.920 63.200 -0.109 0.000 0.838 476 S HN 0.529 nan 8.310 nan 0.000 0.462 477 R N 0.619 120.995 120.500 -0.207 0.000 2.276 477 R HA 0.185 4.530 4.340 0.009 0.000 0.203 477 R C 1.717 177.889 176.300 -0.213 0.000 1.017 477 R CA 0.369 56.367 56.100 -0.169 0.000 1.010 477 R CB -0.398 29.832 30.300 -0.115 0.000 0.900 477 R HN 0.195 nan 8.270 nan 0.000 0.469 478 L N 0.513 121.537 121.223 -0.333 0.000 2.141 478 L HA 0.137 4.482 4.340 0.009 0.000 0.209 478 L C 0.939 177.684 176.870 -0.209 0.000 1.094 478 L CA 2.144 56.785 54.840 -0.332 0.000 0.763 478 L CB -0.377 41.369 42.059 -0.521 0.000 0.908 478 L HN 0.597 nan 8.230 nan 0.000 0.437 479 G N 0.000 108.691 108.800 -0.182 0.000 5.446 479 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 479 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 479 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925