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 3ewu_1_A DATA FIRST_RESID 223 DATA SEQUENCE MELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFEN 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 0.000 176.296 176.300 -0.006 0.000 1.140 223 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 223 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 224 E N 3.589 123.777 120.200 -0.020 0.000 2.415 224 E HA 0.353 4.709 4.350 0.010 0.000 0.263 224 E C -1.561 175.022 176.600 -0.028 0.000 0.995 224 E CA 0.283 56.669 56.400 -0.023 0.000 0.915 224 E CB 0.670 30.336 29.700 -0.056 0.000 0.951 224 E HN 0.579 nan 8.360 nan 0.000 0.449 225 L N 3.618 124.842 121.223 0.001 0.000 2.343 225 L HA 0.340 4.686 4.340 0.010 0.000 0.275 225 L C 0.410 177.284 176.870 0.007 0.000 1.056 225 L CA -0.893 53.953 54.840 0.011 0.000 0.804 225 L CB 1.586 43.671 42.059 0.043 0.000 1.203 225 L HN 0.655 nan 8.230 nan 0.000 0.440 226 S N 0.685 116.390 115.700 0.008 0.000 2.589 226 S HA 0.129 4.605 4.470 0.010 0.000 0.265 226 S C 1.023 175.701 174.600 0.129 0.000 1.342 226 S CA -0.359 57.865 58.200 0.040 0.000 1.005 226 S CB 0.389 63.635 63.200 0.077 0.000 0.909 226 S HN 0.382 nan 8.310 nan 0.000 0.555 227 F N 1.551 121.638 119.950 0.228 0.000 2.126 227 F HA 0.086 4.618 4.527 0.009 0.000 0.299 227 F C 2.710 178.571 175.800 0.101 0.000 1.096 227 F CA 1.128 59.185 58.000 0.094 0.000 1.255 227 F CB -1.556 37.451 39.000 0.013 0.000 0.997 227 F HN 0.799 nan 8.300 nan 0.000 0.479 228 G N -0.619 108.366 108.800 0.308 0.000 2.418 228 G HA2 -0.155 3.811 3.960 0.010 0.000 0.217 228 G HA3 -0.155 3.811 3.960 0.010 0.000 0.217 228 G C 1.904 176.887 174.900 0.139 0.000 1.158 228 G CA 0.953 46.173 45.100 0.199 0.000 0.771 228 G HN 0.479 nan 8.290 nan 0.000 0.545 229 A N 0.745 123.640 122.820 0.125 0.000 1.897 229 A HA 0.080 4.406 4.320 0.010 0.000 0.215 229 A C 2.421 180.055 177.584 0.084 0.000 1.181 229 A CA 1.431 53.519 52.037 0.086 0.000 0.620 229 A CB -0.351 18.689 19.000 0.066 0.000 0.821 229 A HN 0.335 nan 8.150 nan 0.000 0.443 230 R N -0.293 120.275 120.500 0.115 0.000 2.105 230 R HA -0.121 4.225 4.340 0.010 0.000 0.239 230 R C 2.294 178.640 176.300 0.077 0.000 1.135 230 R CA 1.196 57.358 56.100 0.104 0.000 0.967 230 R CB -0.484 29.912 30.300 0.160 0.000 0.861 230 R HN 0.501 nan 8.270 nan 0.000 0.442 231 A N 1.077 123.952 122.820 0.092 0.000 2.070 231 A HA -0.163 4.163 4.320 0.010 0.000 0.220 231 A C 1.460 179.066 177.584 0.038 0.000 1.159 231 A CA 1.267 53.340 52.037 0.060 0.000 0.656 231 A CB -0.150 18.892 19.000 0.071 0.000 0.800 231 A HN 0.348 nan 8.150 nan 0.000 0.453 232 E N -0.688 119.536 120.200 0.040 0.000 2.474 232 E HA 0.215 4.571 4.350 0.010 0.000 0.195 232 E C -0.432 176.176 176.600 0.014 0.000 1.039 232 E CA -0.462 55.953 56.400 0.025 0.000 0.881 232 E CB 0.083 29.801 29.700 0.030 0.000 0.970 232 E HN 0.544 nan 8.360 nan 0.000 0.486 233 L N 2.079 123.309 121.223 0.012 0.000 2.514 233 L HA -0.016 4.330 4.340 0.010 0.000 0.280 233 L C -1.384 175.478 176.870 -0.013 0.000 1.223 233 L CA -1.013 53.827 54.840 -0.000 0.000 0.864 233 L CB 0.177 42.232 42.059 -0.007 0.000 1.118 233 L HN -0.133 nan 8.230 nan 0.000 0.494 234 P HA -0.151 nan 4.420 nan 0.000 0.216 234 P C 0.837 178.119 177.300 -0.029 0.000 1.150 234 P CA 1.480 64.569 63.100 -0.018 0.000 0.843 234 P CB 0.136 31.829 31.700 -0.012 0.000 0.787 235 R N -1.463 119.012 120.500 -0.041 0.000 2.356 235 R HA 0.168 4.514 4.340 0.010 0.000 0.234 235 R C 0.441 176.691 176.300 -0.083 0.000 0.929 235 R CA -0.580 55.485 56.100 -0.059 0.000 1.084 235 R CB -0.449 29.811 30.300 -0.068 0.000 1.105 235 R HN 0.193 nan 8.270 nan 0.000 0.515 236 I N 1.508 122.039 120.570 -0.066 0.000 2.648 236 I HA -0.103 4.073 4.170 0.010 0.000 0.284 236 I C 0.585 176.688 176.117 -0.024 0.000 1.153 236 I CA -0.167 61.098 61.300 -0.059 0.000 1.426 236 I CB 0.157 38.139 38.000 -0.031 0.000 1.381 236 I HN 0.118 nan 8.210 nan 0.000 0.571 237 H N 9.144 128.150 119.070 -0.106 0.000 2.732 237 H HA 0.180 4.742 4.556 0.010 0.000 0.351 237 H C -1.909 173.394 175.328 -0.043 0.000 1.090 237 H CA -1.451 54.558 56.048 -0.065 0.000 1.431 237 H CB 1.355 31.070 29.762 -0.080 0.000 1.447 237 H HN 0.444 nan 8.280 nan 0.000 0.582 238 P HA -0.168 nan 4.420 nan 0.000 0.216 238 P C 1.693 179.054 177.300 0.102 0.000 1.150 238 P CA 0.771 63.844 63.100 -0.045 0.000 0.837 238 P CB 0.316 31.944 31.700 -0.121 0.000 0.786 239 V N 0.199 120.307 119.914 0.323 0.000 2.358 239 V HA -0.212 3.914 4.120 0.010 0.000 0.246 239 V C 2.533 178.673 176.094 0.078 0.000 1.047 239 V CA 2.137 64.550 62.300 0.189 0.000 1.035 239 V CB -1.715 30.200 31.823 0.153 0.000 0.658 239 V HN 0.097 nan 8.190 nan 0.000 0.452 240 A N -0.642 122.225 122.820 0.079 0.000 1.933 240 A HA -0.236 4.090 4.320 0.010 0.000 0.218 240 A C 2.559 180.143 177.584 0.002 0.000 1.175 240 A CA 2.209 54.239 52.037 -0.011 0.000 0.628 240 A CB -0.752 18.224 19.000 -0.040 0.000 0.814 240 A HN 0.480 nan 8.150 nan 0.000 0.444 241 S N -0.492 115.224 115.700 0.026 0.000 2.368 241 S HA -0.209 4.267 4.470 0.010 0.000 0.225 241 S C 2.129 176.740 174.600 0.018 0.000 1.030 241 S CA 1.916 60.127 58.200 0.019 0.000 0.999 241 S CB -0.323 62.885 63.200 0.013 0.000 0.844 241 S HN 0.629 nan 8.310 nan 0.000 0.459 242 K N 0.087 120.498 120.400 0.020 0.000 2.032 242 K HA -0.130 4.196 4.320 0.010 0.000 0.209 242 K C 2.173 178.778 176.600 0.009 0.000 1.048 242 K CA 1.604 57.901 56.287 0.016 0.000 0.927 242 K CB -0.402 32.112 32.500 0.022 0.000 0.712 242 K HN 0.375 nan 8.250 nan 0.000 0.441 243 L N 1.626 122.846 121.223 -0.005 0.000 1.994 243 L HA -0.149 4.197 4.340 0.010 0.000 0.208 243 L C 2.047 178.882 176.870 -0.059 0.000 1.071 243 L CA 1.587 56.408 54.840 -0.032 0.000 0.745 243 L CB -0.509 41.512 42.059 -0.063 0.000 0.892 243 L HN 0.244 nan 8.230 nan 0.000 0.431 244 L N -0.846 120.344 121.223 -0.056 0.000 2.079 244 L HA -0.227 4.119 4.340 0.010 0.000 0.210 244 L C 2.773 179.667 176.870 0.040 0.000 1.081 244 L CA 1.421 56.233 54.840 -0.046 0.000 0.752 244 L CB -0.493 41.583 42.059 0.029 0.000 0.896 244 L HN 0.251 nan 8.230 nan 0.000 0.433 245 R N -0.009 120.519 120.500 0.046 0.000 2.081 245 R HA -0.173 4.173 4.340 0.010 0.000 0.235 245 R C 2.244 178.578 176.300 0.057 0.000 1.131 245 R CA 1.656 57.795 56.100 0.065 0.000 0.960 245 R CB -0.529 29.799 30.300 0.046 0.000 0.856 245 R HN 0.317 nan 8.270 nan 0.000 0.436 246 L N -1.605 119.636 121.223 0.029 0.000 2.217 246 L HA 0.013 4.359 4.340 0.010 0.000 0.211 246 L C 2.062 178.937 176.870 0.009 0.000 1.107 246 L CA 1.541 56.394 54.840 0.023 0.000 0.783 246 L CB -0.559 41.516 42.059 0.026 0.000 0.919 246 L HN 0.030 nan 8.230 nan 0.000 0.442 247 M N -0.266 119.331 119.600 -0.006 0.000 2.086 247 M HA -0.225 4.261 4.480 0.010 0.000 0.261 247 M C 2.532 178.899 176.300 0.111 0.000 1.067 247 M CA 2.222 57.517 55.300 -0.008 0.000 1.116 247 M CB -0.481 32.005 32.600 -0.189 0.000 1.348 247 M HN 0.538 nan 8.290 nan 0.000 0.407 248 Q N 0.741 120.693 119.800 0.253 0.000 2.050 248 Q HA -0.225 4.121 4.340 0.010 0.000 0.202 248 Q C 2.011 178.089 176.000 0.130 0.000 0.980 248 Q CA 1.879 57.896 55.803 0.357 0.000 0.840 248 Q CB -0.030 28.923 28.738 0.359 0.000 0.898 248 Q HN 0.372 nan 8.270 nan 0.000 0.424 249 K N 0.192 120.632 120.400 0.067 0.000 2.057 249 K HA -0.170 4.156 4.320 0.010 0.000 0.207 249 K C 1.425 177.995 176.600 -0.050 0.000 1.049 249 K CA 1.624 57.923 56.287 0.020 0.000 0.931 249 K CB 0.097 32.611 32.500 0.023 0.000 0.714 249 K HN 0.064 nan 8.250 nan 0.000 0.440 250 K N 0.443 120.784 120.400 -0.099 0.000 2.393 250 K HA 0.041 4.367 4.320 0.010 0.000 0.193 250 K C -0.589 175.797 176.600 -0.356 0.000 1.026 250 K CA 0.287 56.479 56.287 -0.158 0.000 1.064 250 K CB 0.470 32.918 32.500 -0.087 0.000 0.833 250 K HN 0.201 nan 8.250 nan 0.000 0.521 251 E N 1.139 120.947 120.200 -0.653 0.000 2.297 251 E HA -0.209 4.147 4.350 0.010 0.000 0.228 251 E C -0.568 175.310 176.600 -1.203 0.000 1.213 251 E CA 0.585 55.990 56.400 -1.658 0.000 0.712 251 E CB -1.580 27.304 29.700 -1.360 0.000 1.202 251 E HN 0.172 nan 8.360 nan 0.000 0.376 252 T N 0.772 114.980 114.554 -0.576 0.000 2.971 252 T HA 0.392 4.748 4.350 0.010 0.000 0.304 252 T C -0.654 174.121 174.700 0.125 0.000 1.038 252 T CA -0.694 61.357 62.100 -0.081 0.000 1.007 252 T CB 0.844 69.670 68.868 -0.069 0.000 1.055 252 T HN 0.259 nan 8.240 nan 0.000 0.451 253 N N 4.762 123.624 118.700 0.270 0.000 2.541 253 N HA 0.225 4.971 4.740 0.010 0.000 0.297 253 N C -0.774 174.803 175.510 0.111 0.000 1.503 253 N CA -0.519 52.614 53.050 0.138 0.000 0.919 253 N CB 0.319 38.909 38.487 0.172 0.000 1.305 253 N HN 0.413 nan 8.380 nan 0.000 0.501 254 L N 0.383 121.657 121.223 0.085 0.000 2.296 254 L HA 0.556 4.902 4.340 0.010 0.000 0.286 254 L C -0.905 175.974 176.870 0.015 0.000 1.023 254 L CA -0.855 54.022 54.840 0.062 0.000 0.812 254 L CB 1.475 43.577 42.059 0.071 0.000 1.223 254 L HN 0.295 nan 8.230 nan 0.000 0.421 255 C N 6.548 125.856 119.300 0.014 0.000 2.281 255 C HA 0.586 5.052 4.460 0.010 0.000 0.325 255 C C -0.191 174.777 174.990 -0.036 0.000 1.282 255 C CA -0.997 58.025 59.018 0.008 0.000 1.640 255 C CB 0.004 27.788 27.740 0.074 0.000 2.288 255 C HN 0.868 nan 8.230 nan 0.000 0.507 256 L N 6.101 127.274 121.223 -0.084 0.000 2.313 256 L HA 0.368 4.714 4.340 0.010 0.000 0.282 256 L C 0.535 177.350 176.870 -0.090 0.000 1.092 256 L CA 0.887 55.661 54.840 -0.110 0.000 0.831 256 L CB 1.172 43.136 42.059 -0.158 0.000 1.159 256 L HN 0.775 nan 8.230 nan 0.000 0.442 257 S N 4.639 120.290 115.700 -0.082 0.000 2.411 257 S HA 0.541 5.016 4.470 0.010 0.000 0.304 257 S C 0.459 175.027 174.600 -0.053 0.000 1.098 257 S CA -0.354 57.804 58.200 -0.069 0.000 1.068 257 S CB -0.010 63.158 63.200 -0.053 0.000 1.032 257 S HN 0.858 nan 8.310 nan 0.000 0.511 258 A N 4.800 127.592 122.820 -0.047 0.000 3.091 258 A HA 0.270 4.596 4.320 0.010 0.000 0.264 258 A C -0.127 177.458 177.584 0.001 0.000 1.673 258 A CA -0.545 51.472 52.037 -0.033 0.000 1.362 258 A CB -0.249 18.728 19.000 -0.038 0.000 1.137 258 A HN 0.741 nan 8.150 nan 0.000 0.617 259 D N 1.875 122.277 120.400 0.004 0.000 2.558 259 D HA 0.319 4.965 4.640 0.010 0.000 0.221 259 D C 0.115 176.391 176.300 -0.041 0.000 1.143 259 D CA 0.440 54.443 54.000 0.006 0.000 1.010 259 D CB 0.652 41.465 40.800 0.022 0.000 1.068 259 D HN 0.379 nan 8.370 nan 0.000 0.511 260 V N -1.772 118.118 119.914 -0.041 0.000 3.102 260 V HA 0.521 4.647 4.120 0.010 0.000 0.312 260 V C 0.848 176.917 176.094 -0.042 0.000 1.135 260 V CA -0.785 61.492 62.300 -0.039 0.000 1.022 260 V CB 2.085 33.893 31.823 -0.024 0.000 1.056 260 V HN 0.036 nan 8.190 nan 0.000 0.436 261 S N 1.650 117.330 115.700 -0.033 0.000 2.486 261 S HA 0.436 4.912 4.470 0.010 0.000 0.220 261 S C 0.300 174.899 174.600 -0.000 0.000 1.011 261 S CA 0.214 58.401 58.200 -0.022 0.000 0.921 261 S CB -0.323 62.865 63.200 -0.020 0.000 0.785 261 S HN 0.571 nan 8.310 nan 0.000 0.517 262 L N 0.302 121.524 121.223 -0.002 0.000 2.362 262 L HA 0.552 4.898 4.340 0.010 0.000 0.271 262 L C 1.079 177.949 176.870 0.000 0.000 1.002 262 L CA -0.697 54.146 54.840 0.004 0.000 0.818 262 L CB 1.499 43.557 42.059 -0.001 0.000 1.298 262 L HN 0.057 nan 8.230 nan 0.000 0.420 263 A N 2.202 125.021 122.820 -0.001 0.000 1.933 263 A HA -0.184 4.142 4.320 0.010 0.000 0.218 263 A C 2.204 179.777 177.584 -0.018 0.000 1.175 263 A CA 1.736 53.763 52.037 -0.017 0.000 0.628 263 A CB -0.370 18.607 19.000 -0.038 0.000 0.814 263 A HN 0.875 nan 8.150 nan 0.000 0.444 264 R N 0.057 120.549 120.500 -0.013 0.000 2.075 264 R HA -0.122 4.224 4.340 0.010 0.000 0.232 264 R C 1.982 178.277 176.300 -0.008 0.000 1.126 264 R CA 1.865 57.959 56.100 -0.010 0.000 0.963 264 R CB -0.326 29.970 30.300 -0.008 0.000 0.858 264 R HN 0.686 nan 8.270 nan 0.000 0.435 265 E N 0.051 120.246 120.200 -0.009 0.000 2.077 265 E HA -0.218 4.138 4.350 0.010 0.000 0.193 265 E C 1.874 178.467 176.600 -0.012 0.000 0.989 265 E CA 1.303 57.696 56.400 -0.011 0.000 0.800 265 E CB -0.238 29.454 29.700 -0.013 0.000 0.746 265 E HN 0.196 nan 8.360 nan 0.000 0.452 266 L N 1.039 122.255 121.223 -0.011 0.000 2.012 266 L HA -0.197 4.149 4.340 0.010 0.000 0.210 266 L C 2.013 178.883 176.870 0.001 0.000 1.073 266 L CA 1.725 56.559 54.840 -0.010 0.000 0.748 266 L CB -0.357 41.695 42.059 -0.011 0.000 0.891 266 L HN 0.117 nan 8.230 nan 0.000 0.431 267 L N -1.210 120.015 121.223 0.004 0.000 2.156 267 L HA -0.163 4.183 4.340 0.010 0.000 0.208 267 L C 2.628 179.517 176.870 0.031 0.000 1.095 267 L CA 1.040 55.895 54.840 0.025 0.000 0.770 267 L CB -0.520 41.547 42.059 0.012 0.000 0.914 267 L HN 0.399 nan 8.230 nan 0.000 0.439 268 Q N -0.075 119.732 119.800 0.012 0.000 2.079 268 Q HA -0.153 4.193 4.340 0.010 0.000 0.200 268 Q C 2.385 178.382 176.000 -0.005 0.000 0.974 268 Q CA 1.236 57.045 55.803 0.009 0.000 0.840 268 Q CB -0.080 28.658 28.738 0.000 0.000 0.898 268 Q HN 0.501 nan 8.270 nan 0.000 0.430 269 L N 0.062 121.273 121.223 -0.020 0.000 2.093 269 L HA -0.164 4.182 4.340 0.010 0.000 0.208 269 L C 2.497 179.322 176.870 -0.075 0.000 1.085 269 L CA 0.903 55.713 54.840 -0.050 0.000 0.755 269 L CB -0.564 41.460 42.059 -0.058 0.000 0.904 269 L HN 0.210 nan 8.230 nan 0.000 0.435 270 A N -0.123 122.675 122.820 -0.037 0.000 1.902 270 A HA -0.278 4.048 4.320 0.010 0.000 0.217 270 A C 1.977 179.593 177.584 0.053 0.000 1.181 270 A CA 2.135 54.166 52.037 -0.012 0.000 0.623 270 A CB -0.589 18.515 19.000 0.174 0.000 0.818 270 A HN 0.409 nan 8.150 nan 0.000 0.443 271 D N -0.335 120.116 120.400 0.085 0.000 2.097 271 D HA -0.007 4.639 4.640 0.010 0.000 0.197 271 D C 2.070 178.301 176.300 -0.115 0.000 0.984 271 D CA 1.711 55.770 54.000 0.098 0.000 0.826 271 D CB -0.237 40.654 40.800 0.151 0.000 0.973 271 D HN 0.310 nan 8.370 nan 0.000 0.460 272 A N -0.237 122.538 122.820 -0.075 0.000 1.929 272 A HA 0.015 4.340 4.320 0.010 0.000 0.216 272 A C 2.227 179.726 177.584 -0.142 0.000 1.176 272 A CA 0.900 52.885 52.037 -0.086 0.000 0.628 272 A CB -0.438 18.534 19.000 -0.046 0.000 0.816 272 A HN 0.368 nan 8.150 nan 0.000 0.444 273 L N -1.267 119.855 121.223 -0.169 0.000 2.616 273 L HA 0.167 4.513 4.340 0.010 0.000 0.229 273 L C 2.473 179.201 176.870 -0.237 0.000 1.110 273 L CA 0.356 55.092 54.840 -0.173 0.000 0.884 273 L CB -0.410 41.557 42.059 -0.153 0.000 1.115 273 L HN 0.415 nan 8.230 nan 0.000 0.481 274 G N 2.149 110.751 108.800 -0.331 0.000 2.505 274 G HA2 -0.226 3.740 3.960 0.010 0.000 0.220 274 G HA3 -0.226 3.740 3.960 0.010 0.000 0.220 274 G C -0.743 174.126 174.900 -0.053 0.000 1.145 274 G CA 0.914 45.883 45.100 -0.219 0.000 0.761 274 G HN 0.308 nan 8.290 nan 0.000 0.571 275 P HA 0.040 nan 4.420 nan 0.000 0.222 275 P C 1.792 179.082 177.300 -0.018 0.000 1.147 275 P CA 1.226 64.326 63.100 -0.000 0.000 0.790 275 P CB 0.165 31.858 31.700 -0.011 0.000 0.780 276 S N -0.853 114.814 115.700 -0.055 0.000 2.535 276 S HA 0.164 4.640 4.470 0.010 0.000 0.214 276 S C 0.987 175.561 174.600 -0.043 0.000 0.980 276 S CA -0.182 57.990 58.200 -0.048 0.000 0.907 276 S CB -0.464 62.710 63.200 -0.043 0.000 0.790 276 S HN 0.180 nan 8.310 nan 0.000 0.510 277 I N -1.481 119.056 120.570 -0.055 0.000 2.646 277 I HA 0.462 4.638 4.170 0.010 0.000 0.299 277 I C 1.035 177.157 176.117 0.009 0.000 1.036 277 I CA -1.220 60.042 61.300 -0.063 0.000 1.074 277 I CB 1.651 39.539 38.000 -0.187 0.000 1.258 277 I HN 0.111 nan 8.210 nan 0.000 0.430 278 C N 2.929 122.240 119.300 0.018 0.000 2.563 278 C HA 0.530 4.996 4.460 0.010 0.000 0.268 278 C C 0.473 175.540 174.990 0.128 0.000 1.365 278 C CA -0.118 58.936 59.018 0.060 0.000 1.754 278 C CB -0.724 27.013 27.740 -0.005 0.000 1.932 278 C HN 0.866 nan 8.230 nan 0.000 0.536 279 M N 0.200 119.844 119.600 0.074 0.000 2.471 279 M HA 0.585 5.071 4.480 0.010 0.000 0.284 279 M C -2.255 174.029 176.300 -0.026 0.000 1.203 279 M CA -0.513 54.859 55.300 0.120 0.000 0.915 279 M CB 1.939 34.612 32.600 0.122 0.000 1.734 279 M HN 0.221 nan 8.290 nan 0.000 0.485 280 L N 3.542 124.778 121.223 0.022 0.000 2.372 280 L HA 0.593 4.939 4.340 0.010 0.000 0.274 280 L C -1.185 175.728 176.870 0.071 0.000 0.988 280 L CA -0.450 54.342 54.840 -0.081 0.000 0.833 280 L CB 1.300 43.212 42.059 -0.244 0.000 1.236 280 L HN 0.762 nan 8.230 nan 0.000 0.410 281 K N 3.877 124.273 120.400 -0.007 0.000 2.263 281 K HA 0.302 4.628 4.320 0.010 0.000 0.282 281 K C -0.135 176.396 176.600 -0.116 0.000 1.089 281 K CA -0.403 55.803 56.287 -0.135 0.000 0.907 281 K CB 0.604 32.926 32.500 -0.296 0.000 1.148 281 K HN 0.711 nan 8.250 nan 0.000 0.470 282 T N 0.888 115.415 114.554 -0.046 0.000 2.882 282 T HA 0.109 4.465 4.350 0.010 0.000 0.287 282 T C -0.027 174.644 174.700 -0.048 0.000 1.014 282 T CA -0.397 61.713 62.100 0.016 0.000 1.049 282 T CB 0.879 69.830 68.868 0.138 0.000 1.001 282 T HN 0.729 nan 8.240 nan 0.000 0.525 283 H N 0.985 120.006 119.070 -0.080 0.000 2.380 283 H HA 0.413 4.975 4.556 0.010 0.000 0.231 283 H C 1.239 176.475 175.328 -0.153 0.000 1.415 283 H CA -0.740 55.236 56.048 -0.121 0.000 1.433 283 H CB 0.413 30.108 29.762 -0.112 0.000 1.544 283 H HN 0.562 nan 8.280 nan 0.000 0.503 284 V N -0.822 119.050 119.914 -0.071 0.000 2.626 284 V HA -0.153 3.973 4.120 0.010 0.000 0.252 284 V C 1.521 177.298 176.094 -0.527 0.000 1.067 284 V CA 1.594 63.691 62.300 -0.338 0.000 1.081 284 V CB 0.048 31.505 31.823 -0.610 0.000 0.686 284 V HN 0.549 nan 8.190 nan 0.000 0.468 285 D N 1.341 121.528 120.400 -0.355 0.000 2.350 285 D HA -0.016 4.630 4.640 0.010 0.000 0.216 285 D C 1.769 178.037 176.300 -0.053 0.000 0.968 285 D CA 1.898 55.801 54.000 -0.163 0.000 0.894 285 D CB 0.063 40.840 40.800 -0.040 0.000 0.909 285 D HN 0.816 nan 8.370 nan 0.000 0.520 286 I N -2.961 117.550 120.570 -0.097 0.000 4.082 286 I HA 0.174 4.350 4.170 0.010 0.000 0.337 286 I C 0.237 176.329 176.117 -0.042 0.000 1.352 286 I CA -0.249 60.980 61.300 -0.117 0.000 1.097 286 I CB 0.350 38.172 38.000 -0.298 0.000 1.048 286 I HN -0.259 nan 8.210 nan 0.000 0.393 287 L N 2.976 124.206 121.223 0.012 0.000 2.342 287 L HA 0.245 4.591 4.340 0.010 0.000 0.285 287 L C 0.723 177.670 176.870 0.129 0.000 1.095 287 L CA -0.047 54.839 54.840 0.076 0.000 0.843 287 L CB 0.445 42.590 42.059 0.143 0.000 1.201 287 L HN 0.273 nan 8.230 nan 0.000 0.445 288 N N 1.970 120.719 118.700 0.081 0.000 2.289 288 N HA -0.143 4.603 4.740 0.010 0.000 0.184 288 N C 0.497 176.073 175.510 0.109 0.000 1.016 288 N CA 1.085 54.186 53.050 0.084 0.000 0.872 288 N CB 0.028 38.542 38.487 0.045 0.000 0.973 288 N HN 0.636 nan 8.380 nan 0.000 0.433 289 D N -1.066 119.400 120.400 0.110 0.000 2.788 289 D HA 0.018 4.664 4.640 0.010 0.000 0.289 289 D C -0.203 176.167 176.300 0.117 0.000 1.340 289 D CA -0.784 53.272 54.000 0.094 0.000 0.831 289 D CB -1.221 39.602 40.800 0.038 0.000 1.103 289 D HN 0.022 nan 8.370 nan 0.000 0.476 290 F N 2.758 122.751 119.950 0.072 0.000 2.623 290 F HA 0.285 4.818 4.527 0.011 0.000 0.383 290 F C 0.400 176.241 175.800 0.068 0.000 1.077 290 F CA 0.483 58.538 58.000 0.092 0.000 1.268 290 F CB 0.603 39.765 39.000 0.270 0.000 1.053 290 F HN 0.117 nan 8.300 nan 0.000 0.571 291 T N 3.499 117.542 114.554 -0.852 0.000 2.841 291 T HA 0.381 4.737 4.350 0.010 0.000 0.296 291 T C 0.600 174.643 174.700 -1.095 0.000 1.166 291 T CA -0.962 60.682 62.100 -0.761 0.000 1.007 291 T CB 1.154 69.847 68.868 -0.291 0.000 1.253 291 T HN 0.629 nan 8.240 nan 0.000 0.511 292 L N 0.325 121.237 121.223 -0.518 0.000 2.275 292 L HA 0.023 4.369 4.340 0.010 0.000 0.215 292 L C 1.846 178.564 176.870 -0.253 0.000 1.119 292 L CA 1.268 55.929 54.840 -0.297 0.000 0.790 292 L CB -0.636 41.425 42.059 0.004 0.000 0.919 292 L HN 0.731 nan 8.230 nan 0.000 0.443 293 D N -0.480 119.783 120.400 -0.227 0.000 2.117 293 D HA -0.168 4.478 4.640 0.010 0.000 0.197 293 D C 2.260 178.443 176.300 -0.195 0.000 0.987 293 D CA 0.967 54.871 54.000 -0.160 0.000 0.829 293 D CB -0.085 40.643 40.800 -0.119 0.000 0.961 293 D HN 0.016 nan 8.370 nan 0.000 0.460 294 V N 0.709 120.450 119.914 -0.288 0.000 2.332 294 V HA -0.251 3.875 4.120 0.010 0.000 0.248 294 V C 2.236 178.165 176.094 -0.275 0.000 1.055 294 V CA 1.231 63.372 62.300 -0.266 0.000 1.038 294 V CB -0.316 31.320 31.823 -0.312 0.000 0.651 294 V HN 0.285 nan 8.190 nan 0.000 0.450 295 M N -0.238 119.126 119.600 -0.394 0.000 2.132 295 M HA -0.129 4.357 4.480 0.010 0.000 0.263 295 M C 2.202 178.404 176.300 -0.163 0.000 1.065 295 M CA 1.730 56.794 55.300 -0.392 0.000 1.122 295 M CB -1.163 31.040 32.600 -0.662 0.000 1.365 295 M HN 0.377 nan 8.290 nan 0.000 0.411 296 K N 0.479 120.810 120.400 -0.115 0.000 2.044 296 K HA -0.208 4.118 4.320 0.010 0.000 0.210 296 K C 1.789 178.364 176.600 -0.042 0.000 1.049 296 K CA 1.576 57.837 56.287 -0.043 0.000 0.927 296 K CB 0.050 32.526 32.500 -0.039 0.000 0.713 296 K HN 0.157 nan 8.250 nan 0.000 0.443 297 E N 0.745 120.907 120.200 -0.063 0.000 2.077 297 E HA -0.186 4.170 4.350 0.010 0.000 0.193 297 E C 2.043 178.632 176.600 -0.019 0.000 0.989 297 E CA 0.854 57.230 56.400 -0.041 0.000 0.800 297 E CB -0.333 29.338 29.700 -0.048 0.000 0.746 297 E HN 0.295 nan 8.360 nan 0.000 0.452 298 L N 1.069 122.276 121.223 -0.027 0.000 2.046 298 L HA -0.128 4.218 4.340 0.010 0.000 0.208 298 L C 2.214 179.105 176.870 0.036 0.000 1.077 298 L CA 1.343 56.201 54.840 0.031 0.000 0.747 298 L CB -0.452 41.612 42.059 0.008 0.000 0.896 298 L HN 0.042 nan 8.230 nan 0.000 0.432 299 I N -1.078 119.502 120.570 0.017 0.000 2.208 299 I HA -0.321 3.855 4.170 0.010 0.000 0.245 299 I C 2.193 178.279 176.117 -0.052 0.000 1.097 299 I CA 1.690 62.994 61.300 0.007 0.000 1.363 299 I CB -0.673 37.358 38.000 0.052 0.000 1.051 299 I HN 0.276 nan 8.210 nan 0.000 0.413 300 T N 1.225 115.755 114.554 -0.040 0.000 2.720 300 T HA -0.145 4.211 4.350 0.010 0.000 0.268 300 T C 1.923 176.565 174.700 -0.096 0.000 1.037 300 T CA 1.292 63.355 62.100 -0.061 0.000 1.144 300 T CB -0.301 68.542 68.868 -0.042 0.000 0.864 300 T HN 0.254 nan 8.240 nan 0.000 0.444 301 L N 0.621 121.811 121.223 -0.055 0.000 2.093 301 L HA -0.057 4.289 4.340 0.010 0.000 0.208 301 L C 3.041 179.761 176.870 -0.250 0.000 1.085 301 L CA 1.106 55.940 54.840 -0.010 0.000 0.755 301 L CB -0.662 41.525 42.059 0.214 0.000 0.904 301 L HN 0.239 nan 8.230 nan 0.000 0.435 302 A N 0.206 122.714 122.820 -0.520 0.000 1.902 302 A HA -0.224 4.102 4.320 0.010 0.000 0.217 302 A C 2.337 179.559 177.584 -0.603 0.000 1.181 302 A CA 1.723 53.078 52.037 -1.137 0.000 0.623 302 A CB -0.338 18.276 19.000 -0.644 0.000 0.818 302 A HN 0.313 nan 8.150 nan 0.000 0.443 303 K N -1.027 119.187 120.400 -0.309 0.000 2.057 303 K HA -0.138 4.188 4.320 0.010 0.000 0.206 303 K C 2.211 178.702 176.600 -0.182 0.000 1.050 303 K CA 1.283 57.455 56.287 -0.191 0.000 0.935 303 K CB -0.512 31.917 32.500 -0.119 0.000 0.715 303 K HN 0.615 nan 8.250 nan 0.000 0.439 304 C N 0.909 120.078 119.300 -0.220 0.000 2.462 304 C HA -0.078 4.388 4.460 0.010 0.000 0.278 304 C C 2.462 177.297 174.990 -0.259 0.000 1.253 304 C CA 0.699 59.563 59.018 -0.256 0.000 1.713 304 C CB -0.837 26.690 27.740 -0.355 0.000 2.049 304 C HN 0.441 nan 8.230 nan 0.000 0.477 305 H N 0.336 119.358 119.070 -0.079 0.000 2.548 305 H HA 0.152 4.714 4.556 0.010 0.000 0.268 305 H C 0.298 175.641 175.328 0.025 0.000 0.975 305 H CA 1.033 57.099 56.048 0.030 0.000 1.195 305 H CB -0.359 29.539 29.762 0.226 0.000 1.397 305 H HN 0.664 nan 8.280 nan 0.000 0.572 306 E N 0.056 120.240 120.200 -0.027 0.000 2.689 306 E HA -0.190 4.166 4.350 0.010 0.000 0.165 306 E C -1.097 175.568 176.600 0.107 0.000 1.609 306 E CA 0.330 56.718 56.400 -0.020 0.000 0.674 306 E CB -1.893 27.821 29.700 0.023 0.000 1.103 306 E HN 0.360 nan 8.360 nan 0.000 0.373 307 F N -1.546 118.443 119.950 0.065 0.000 2.626 307 F HA 0.710 5.243 4.527 0.010 0.000 0.311 307 F C -0.823 175.017 175.800 0.065 0.000 1.088 307 F CA -1.663 56.369 58.000 0.053 0.000 0.949 307 F CB 0.696 39.729 39.000 0.055 0.000 1.322 307 F HN -0.092 nan 8.300 nan 0.000 0.461 308 L N 2.434 123.849 121.223 0.320 0.000 2.439 308 L HA 0.493 4.839 4.340 0.010 0.000 0.261 308 L C -0.197 176.902 176.870 0.381 0.000 1.153 308 L CA -0.278 54.708 54.840 0.242 0.000 0.808 308 L CB 1.022 43.170 42.059 0.148 0.000 1.126 308 L HN 0.599 nan 8.230 nan 0.000 0.460 309 I N 2.348 123.111 120.570 0.323 0.000 2.354 309 I HA 0.250 4.426 4.170 0.010 0.000 0.292 309 I C -1.117 175.228 176.117 0.380 0.000 0.989 309 I CA -0.388 61.144 61.300 0.386 0.000 1.188 309 I CB 1.307 39.560 38.000 0.422 0.000 1.342 309 I HN 0.294 nan 8.210 nan 0.000 0.457 310 F N 7.090 127.143 119.950 0.171 0.000 2.445 310 F HA 0.466 4.999 4.527 0.009 0.000 0.348 310 F C -0.183 175.678 175.800 0.101 0.000 1.125 310 F CA -1.416 56.638 58.000 0.090 0.000 0.983 310 F CB 1.145 40.164 39.000 0.032 0.000 1.198 310 F HN 0.383 nan 8.300 nan 0.000 0.436 311 E N 3.801 124.126 120.200 0.209 0.000 2.259 311 E HA 0.154 4.510 4.350 0.010 0.000 0.281 311 E C 0.476 176.877 176.600 -0.332 0.000 1.027 311 E CA 0.148 56.550 56.400 0.004 0.000 0.838 311 E CB 1.026 30.773 29.700 0.079 0.000 1.066 311 E HN 0.692 nan 8.360 nan 0.000 0.401 312 N N 3.646 122.041 118.700 -0.508 0.000 2.309 312 N HA -0.143 4.603 4.740 0.010 0.000 0.182 312 N C 0.215 175.449 175.510 -0.460 0.000 1.018 312 N CA 0.384 53.031 53.050 -0.673 0.000 0.876 312 N CB 0.041 37.987 38.487 -0.901 0.000 0.972 312 N HN 0.460 nan 8.380 nan 0.000 0.434 313 R N 1.428 121.682 120.500 -0.409 0.000 2.501 313 R HA -0.073 4.273 4.340 0.010 0.000 0.319 313 R C -0.683 175.341 176.300 -0.459 0.000 0.913 313 R CA 0.443 56.267 56.100 -0.460 0.000 1.104 313 R CB 0.134 30.059 30.300 -0.625 0.000 0.901 313 R HN 0.153 nan 8.270 nan 0.000 0.407 314 K N 5.968 126.192 120.400 -0.293 0.000 2.187 314 K HA 0.063 4.389 4.320 0.010 0.000 0.242 314 K C -0.664 175.907 176.600 -0.048 0.000 1.179 314 K CA -0.178 56.018 56.287 -0.151 0.000 1.097 314 K CB 0.061 32.521 32.500 -0.066 0.000 1.634 314 K HN 0.379 nan 8.250 nan 0.000 0.335 315 F N 1.470 121.412 119.950 -0.013 0.000 2.623 315 F HA -0.143 4.389 4.527 0.008 0.000 0.386 315 F C 1.146 176.995 175.800 0.082 0.000 1.068 315 F CA 0.490 58.497 58.000 0.012 0.000 1.265 315 F CB 0.431 39.399 39.000 -0.053 0.000 1.026 315 F HN 0.440 nan 8.300 nan 0.000 0.568 316 A N 2.702 125.678 122.820 0.260 0.000 3.426 316 A HA 0.355 4.681 4.320 0.010 0.000 0.222 316 A C -0.866 176.796 177.584 0.130 0.000 1.090 316 A CA -0.476 51.683 52.037 0.204 0.000 1.026 316 A CB -0.107 19.009 19.000 0.193 0.000 1.342 316 A HN 0.630 nan 8.150 nan 0.000 0.695 317 D N -0.051 120.425 120.400 0.127 0.000 2.664 317 D HA 0.477 5.123 4.640 0.010 0.000 0.292 317 D C 0.112 176.451 176.300 0.065 0.000 1.214 317 D CA -0.344 53.710 54.000 0.090 0.000 0.932 317 D CB 1.725 42.588 40.800 0.104 0.000 1.420 317 D HN 0.537 nan 8.370 nan 0.000 0.471 318 I N -1.165 119.433 120.570 0.047 0.000 2.938 318 I HA 0.347 4.523 4.170 0.010 0.000 0.285 318 I C 1.548 177.678 176.117 0.022 0.000 1.182 318 I CA -0.104 61.213 61.300 0.028 0.000 1.388 318 I CB 0.482 38.495 38.000 0.022 0.000 1.390 318 I HN 0.406 nan 8.210 nan 0.000 0.600 319 G N 3.267 112.069 108.800 0.003 0.000 2.529 319 G HA2 -0.365 3.601 3.960 0.010 0.000 0.219 319 G HA3 -0.365 3.601 3.960 0.010 0.000 0.219 319 G C 1.347 176.243 174.900 -0.006 0.000 1.177 319 G CA 1.291 46.384 45.100 -0.012 0.000 0.773 319 G HN 0.946 nan 8.290 nan 0.000 0.573 320 N N -0.157 118.545 118.700 0.003 0.000 2.149 320 N HA -0.120 4.626 4.740 0.010 0.000 0.188 320 N C 2.136 177.659 175.510 0.021 0.000 1.019 320 N CA 1.791 54.845 53.050 0.007 0.000 0.857 320 N CB -0.101 38.391 38.487 0.008 0.000 0.997 320 N HN 0.287 nan 8.380 nan 0.000 0.426 321 T N 0.813 115.388 114.554 0.034 0.000 2.809 321 T HA -0.067 4.289 4.350 0.010 0.000 0.260 321 T C 2.065 176.816 174.700 0.086 0.000 1.039 321 T CA 1.392 63.527 62.100 0.059 0.000 1.141 321 T CB -0.272 68.635 68.868 0.065 0.000 0.869 321 T HN 0.314 nan 8.240 nan 0.000 0.437 322 V N 2.228 122.189 119.914 0.079 0.000 2.490 322 V HA -0.186 3.940 4.120 0.010 0.000 0.250 322 V C 2.322 178.428 176.094 0.020 0.000 1.061 322 V CA 2.009 64.363 62.300 0.090 0.000 1.064 322 V CB -1.037 30.796 31.823 0.017 0.000 0.670 322 V HN 0.595 nan 8.190 nan 0.000 0.461 323 K N 1.252 121.657 120.400 0.008 0.000 2.057 323 K HA -0.181 4.145 4.320 0.010 0.000 0.207 323 K C 2.142 178.772 176.600 0.051 0.000 1.049 323 K CA 1.896 58.193 56.287 0.016 0.000 0.931 323 K CB -0.474 32.017 32.500 -0.015 0.000 0.714 323 K HN 0.472 nan 8.250 nan 0.000 0.440 324 K N 0.733 121.168 120.400 0.058 0.000 2.103 324 K HA -0.086 4.240 4.320 0.010 0.000 0.204 324 K C 2.339 179.014 176.600 0.124 0.000 1.052 324 K CA 1.523 57.850 56.287 0.067 0.000 0.945 324 K CB -0.027 32.506 32.500 0.054 0.000 0.722 324 K HN 0.306 nan 8.250 nan 0.000 0.443 325 Q N -0.448 119.468 119.800 0.193 0.000 2.170 325 Q HA -0.184 4.162 4.340 0.010 0.000 0.203 325 Q C 1.741 178.006 176.000 0.442 0.000 0.976 325 Q CA 1.272 57.264 55.803 0.314 0.000 0.858 325 Q CB -0.082 28.910 28.738 0.423 0.000 0.907 325 Q HN 0.328 nan 8.270 nan 0.000 0.433 326 Y N 1.032 121.416 120.300 0.140 0.000 2.231 326 Y HA -0.061 4.496 4.550 0.012 0.000 0.294 326 Y C 1.942 177.848 175.900 0.011 0.000 1.120 326 Y CA 1.341 59.450 58.100 0.015 0.000 1.141 326 Y CB 0.042 38.307 38.460 -0.325 0.000 1.022 326 Y HN 0.030 nan 8.280 nan 0.000 0.523 327 E N -0.400 119.775 120.200 -0.041 0.000 2.170 327 E HA 0.137 4.493 4.350 0.010 0.000 0.191 327 E C 1.195 177.783 176.600 -0.021 0.000 0.981 327 E CA 0.599 56.910 56.400 -0.148 0.000 0.830 327 E CB -0.123 29.501 29.700 -0.125 0.000 0.775 327 E HN 0.469 nan 8.360 nan 0.000 0.470 328 G N -0.845 107.985 108.800 0.051 0.000 3.122 328 G HA2 0.512 4.478 3.960 0.010 0.000 0.180 328 G HA3 0.512 4.478 3.960 0.010 0.000 0.180 328 G C 0.249 175.198 174.900 0.081 0.000 1.279 328 G CA -0.214 44.920 45.100 0.056 0.000 0.987 328 G HN 0.450 nan 8.290 nan 0.000 0.589 329 G N -1.099 107.727 108.800 0.043 0.000 2.692 329 G HA2 -0.189 3.777 3.960 0.010 0.000 0.248 329 G HA3 -0.189 3.777 3.960 0.010 0.000 0.248 329 G C 0.850 175.728 174.900 -0.036 0.000 1.340 329 G CA 0.079 45.175 45.100 -0.007 0.000 0.896 329 G HN 0.741 nan 8.290 nan 0.000 0.570 330 I N -0.163 120.292 120.570 -0.192 0.000 2.546 330 I HA 0.009 4.185 4.170 0.010 0.000 0.255 330 I C 2.629 178.711 176.117 -0.058 0.000 1.163 330 I CA 1.580 62.764 61.300 -0.194 0.000 1.457 330 I CB -0.997 36.769 38.000 -0.389 0.000 1.092 330 I HN 0.400 nan 8.210 nan 0.000 0.434 331 F N 1.387 121.348 119.950 0.019 0.000 2.335 331 F HA 0.057 4.590 4.527 0.010 0.000 0.296 331 F C 1.261 177.313 175.800 0.419 0.000 1.091 331 F CA -0.133 57.879 58.000 0.019 0.000 1.399 331 F CB -0.586 38.331 39.000 -0.138 0.000 1.067 331 F HN -0.009 nan 8.300 nan 0.000 0.520 332 K N 0.675 121.311 120.400 0.393 0.000 3.311 332 K HA -0.249 4.077 4.320 0.010 0.000 0.270 332 K C 1.011 177.685 176.600 0.124 0.000 0.927 332 K CA 0.253 56.692 56.287 0.254 0.000 0.706 332 K CB -1.951 30.711 32.500 0.271 0.000 1.418 332 K HN 0.372 nan 8.250 nan 0.000 0.459 333 I N 0.198 120.792 120.570 0.040 0.000 2.185 333 I HA -0.356 3.820 4.170 0.010 0.000 0.246 333 I C 2.483 178.161 176.117 -0.731 0.000 1.088 333 I CA 1.930 62.931 61.300 -0.498 0.000 1.347 333 I CB -0.278 37.697 38.000 -0.040 0.000 1.041 333 I HN 0.566 nan 8.210 nan 0.000 0.415 334 A N -0.374 122.149 122.820 -0.495 0.000 2.070 334 A HA -0.158 4.168 4.320 0.010 0.000 0.220 334 A C 2.370 179.741 177.584 -0.354 0.000 1.159 334 A CA 1.814 53.471 52.037 -0.633 0.000 0.656 334 A CB -0.541 17.751 19.000 -1.180 0.000 0.800 334 A HN 0.404 nan 8.150 nan 0.000 0.453 335 S N -1.258 114.290 115.700 -0.253 0.000 2.515 335 S HA -0.053 4.423 4.470 0.010 0.000 0.231 335 S C 1.189 175.866 174.600 0.129 0.000 0.987 335 S CA 0.980 59.169 58.200 -0.019 0.000 0.936 335 S CB -0.356 62.930 63.200 0.143 0.000 0.766 335 S HN 1.020 nan 8.310 nan 0.000 0.528 336 W N -0.955 120.415 121.300 0.116 0.000 2.120 336 W HA 0.560 5.227 4.660 0.010 0.000 0.227 336 W C -0.132 176.476 176.519 0.149 0.000 0.910 336 W CA -0.303 57.118 57.345 0.127 0.000 1.111 336 W CB -0.114 29.431 29.460 0.142 0.000 0.887 336 W HN 0.084 nan 8.180 nan 0.000 0.598 337 A N 2.810 125.507 122.820 -0.206 0.000 2.309 337 A HA 0.272 4.598 4.320 0.010 0.000 0.290 337 A C 0.990 178.631 177.584 0.095 0.000 1.206 337 A CA 0.003 52.029 52.037 -0.019 0.000 0.850 337 A CB 0.477 19.304 19.000 -0.288 0.000 1.118 337 A HN 0.130 nan 8.150 nan 0.000 0.523 338 D N 1.663 122.159 120.400 0.161 0.000 2.117 338 D HA -0.036 4.610 4.640 0.010 0.000 0.198 338 D C 0.279 176.624 176.300 0.074 0.000 0.982 338 D CA 1.487 55.561 54.000 0.123 0.000 0.828 338 D CB 0.153 41.024 40.800 0.118 0.000 0.967 338 D HN 0.495 nan 8.370 nan 0.000 0.464 339 L N 0.593 121.865 121.223 0.082 0.000 2.381 339 L HA 0.367 4.713 4.340 0.010 0.000 0.268 339 L C -0.244 176.700 176.870 0.123 0.000 0.997 339 L CA -0.902 53.917 54.840 -0.034 0.000 0.818 339 L CB 2.664 44.581 42.059 -0.236 0.000 1.310 339 L HN -0.219 nan 8.230 nan 0.000 0.416 340 V N -0.361 119.550 119.914 -0.005 0.000 3.113 340 V HA 0.668 4.794 4.120 0.010 0.000 0.316 340 V C -0.905 175.215 176.094 0.042 0.000 1.125 340 V CA -0.809 61.565 62.300 0.124 0.000 1.026 340 V CB 1.948 33.754 31.823 -0.028 0.000 1.080 340 V HN 0.955 nan 8.190 nan 0.000 0.444 341 N N 0.681 119.509 118.700 0.212 0.000 2.265 341 N HA 0.857 5.603 4.740 0.010 0.000 0.300 341 N C -0.846 174.711 175.510 0.079 0.000 1.148 341 N CA -0.632 52.460 53.050 0.070 0.000 0.772 341 N CB 2.613 41.186 38.487 0.144 0.000 1.434 341 N HN 1.220 nan 8.380 nan 0.000 0.481 342 A N 0.948 123.749 122.820 -0.032 0.000 2.449 342 A HA 0.398 4.724 4.320 0.010 0.000 0.302 342 A C -1.187 176.361 177.584 -0.061 0.000 1.048 342 A CA -0.720 51.323 52.037 0.011 0.000 0.708 342 A CB 1.045 20.045 19.000 -0.001 0.000 1.274 342 A HN 0.782 nan 8.150 nan 0.000 0.410 343 H N 1.178 120.301 119.070 0.089 0.000 2.629 343 H HA 0.237 4.799 4.556 0.009 0.000 0.357 343 H C 1.341 176.701 175.328 0.053 0.000 1.121 343 H CA 0.982 57.090 56.048 0.100 0.000 1.406 343 H CB 1.715 31.549 29.762 0.121 0.000 1.456 343 H HN 0.612 nan 8.280 nan 0.000 0.579 344 V N 0.830 120.848 119.914 0.173 0.000 3.647 344 V HA -0.011 4.115 4.120 0.010 0.000 0.279 344 V C 2.026 178.072 176.094 -0.079 0.000 1.314 344 V CA 0.317 62.598 62.300 -0.031 0.000 1.125 344 V CB -0.393 31.329 31.823 -0.169 0.000 0.907 344 V HN 0.462 nan 8.190 nan 0.000 0.434 345 V N 2.316 122.268 119.914 0.062 0.000 2.380 345 V HA -0.121 4.005 4.120 0.010 0.000 0.251 345 V C 0.488 176.602 176.094 0.034 0.000 1.063 345 V CA 2.981 65.332 62.300 0.085 0.000 1.055 345 V CB -1.026 30.920 31.823 0.205 0.000 0.657 345 V HN 0.627 nan 8.190 nan 0.000 0.455 346 P HA 0.254 nan 4.420 nan 0.000 0.237 346 P C 0.593 177.890 177.300 -0.004 0.000 1.178 346 P CA 1.189 64.302 63.100 0.021 0.000 0.766 346 P CB -0.395 31.323 31.700 0.031 0.000 0.876 347 G N -0.256 108.527 108.800 -0.028 0.000 2.710 347 G HA2 -0.173 3.793 3.960 0.010 0.000 0.668 347 G HA3 -0.173 3.793 3.960 0.010 0.000 0.668 347 G C 0.885 175.758 174.900 -0.046 0.000 1.320 347 G CA -0.103 44.976 45.100 -0.036 0.000 0.860 347 G HN 0.162 nan 8.290 nan 0.000 0.538 348 S N -0.727 114.948 115.700 -0.042 0.000 2.507 348 S HA 0.128 4.604 4.470 0.010 0.000 0.235 348 S C 2.497 177.035 174.600 -0.103 0.000 0.988 348 S CA 1.610 59.757 58.200 -0.087 0.000 0.944 348 S CB -0.205 62.999 63.200 0.008 0.000 0.762 348 S HN 2.177 nan 8.310 nan 0.000 0.526 349 G N 1.319 110.091 108.800 -0.046 0.000 2.462 349 G HA2 -0.152 3.814 3.960 0.010 0.000 0.220 349 G HA3 -0.152 3.814 3.960 0.010 0.000 0.220 349 G C 1.355 176.221 174.900 -0.058 0.000 1.121 349 G CA 0.730 45.807 45.100 -0.039 0.000 0.758 349 G HN 0.467 nan 8.290 nan 0.000 0.559 350 V N 0.400 120.279 119.914 -0.058 0.000 2.343 350 V HA -0.171 3.955 4.120 0.010 0.000 0.247 350 V C 2.959 178.992 176.094 -0.101 0.000 1.051 350 V CA 2.012 64.279 62.300 -0.055 0.000 1.036 350 V CB -0.150 31.663 31.823 -0.017 0.000 0.654 350 V HN 0.232 nan 8.190 nan 0.000 0.451 351 V N -0.141 119.682 119.914 -0.152 0.000 2.379 351 V HA -0.213 3.913 4.120 0.010 0.000 0.245 351 V C 2.458 178.462 176.094 -0.151 0.000 1.044 351 V CA 2.231 64.427 62.300 -0.174 0.000 1.036 351 V CB -0.763 30.826 31.823 -0.391 0.000 0.664 351 V HN 0.530 nan 8.190 nan 0.000 0.453 352 K N 0.468 120.777 120.400 -0.152 0.000 2.097 352 K HA -0.084 4.242 4.320 0.010 0.000 0.206 352 K C 2.272 178.813 176.600 -0.098 0.000 1.049 352 K CA 1.437 57.679 56.287 -0.075 0.000 0.933 352 K CB -0.591 31.903 32.500 -0.011 0.000 0.717 352 K HN 0.547 nan 8.250 nan 0.000 0.442 353 G N 1.663 110.408 108.800 -0.093 0.000 2.414 353 G HA2 -0.214 3.752 3.960 0.010 0.000 0.215 353 G HA3 -0.214 3.752 3.960 0.010 0.000 0.215 353 G C 1.525 176.351 174.900 -0.123 0.000 1.188 353 G CA 0.483 45.530 45.100 -0.088 0.000 0.783 353 G HN 0.072 nan 8.290 nan 0.000 0.537 354 L N 0.981 122.105 121.223 -0.164 0.000 2.042 354 L HA -0.178 4.168 4.340 0.010 0.000 0.210 354 L C 3.200 179.855 176.870 -0.359 0.000 1.076 354 L CA 1.801 56.525 54.840 -0.194 0.000 0.749 354 L CB -0.568 41.335 42.059 -0.259 0.000 0.893 354 L HN 0.489 nan 8.230 nan 0.000 0.432 355 Q N 0.202 119.631 119.800 -0.618 0.000 2.226 355 Q HA -0.230 4.116 4.340 0.010 0.000 0.204 355 Q C 1.660 177.339 176.000 -0.535 0.000 0.975 355 Q CA 1.509 56.663 55.803 -1.081 0.000 0.866 355 Q CB -0.292 28.006 28.738 -0.733 0.000 0.915 355 Q HN 0.539 nan 8.270 nan 0.000 0.440 356 E N 0.363 120.387 120.200 -0.294 0.000 2.153 356 E HA -0.121 4.235 4.350 0.010 0.000 0.194 356 E C 1.871 178.361 176.600 -0.184 0.000 0.988 356 E CA 1.374 57.661 56.400 -0.187 0.000 0.811 356 E CB 0.247 29.876 29.700 -0.118 0.000 0.746 356 E HN 0.281 nan 8.360 nan 0.000 0.466 357 V N -0.222 119.581 119.914 -0.184 0.000 2.575 357 V HA -0.002 4.124 4.120 0.010 0.000 0.242 357 V C 2.197 178.144 176.094 -0.246 0.000 1.045 357 V CA 1.527 63.701 62.300 -0.209 0.000 1.065 357 V CB -0.065 31.613 31.823 -0.242 0.000 0.717 357 V HN 0.320 nan 8.190 nan 0.000 0.467 358 G N -0.248 108.447 108.800 -0.175 0.000 2.421 358 G HA2 -0.108 3.858 3.960 0.010 0.000 0.217 358 G HA3 -0.108 3.858 3.960 0.010 0.000 0.217 358 G C 1.581 176.436 174.900 -0.076 0.000 1.143 358 G CA 0.493 45.586 45.100 -0.012 0.000 0.784 358 G HN 0.405 nan 8.290 nan 0.000 0.541 359 L N 0.689 121.767 121.223 -0.242 0.000 2.027 359 L HA -0.022 4.324 4.340 0.010 0.000 0.206 359 L C 0.068 176.828 176.870 -0.182 0.000 1.074 359 L CA 1.078 55.850 54.840 -0.113 0.000 0.745 359 L CB -0.930 41.054 42.059 -0.126 0.000 0.898 359 L HN 0.158 nan 8.230 nan 0.000 0.433 360 P HA -0.137 nan 4.420 nan 0.000 0.220 360 P C 1.485 178.422 177.300 -0.604 0.000 1.148 360 P CA 1.265 64.178 63.100 -0.310 0.000 0.803 360 P CB 0.120 31.698 31.700 -0.203 0.000 0.782 361 L N -1.881 119.081 121.223 -0.436 0.000 2.611 361 L HA 0.108 4.454 4.340 0.010 0.000 0.229 361 L C 0.168 176.877 176.870 -0.268 0.000 1.137 361 L CA -0.007 54.609 54.840 -0.375 0.000 0.901 361 L CB -0.860 41.084 42.059 -0.192 0.000 1.098 361 L HN 0.217 nan 8.230 nan 0.000 0.456 362 H N -1.240 117.878 119.070 0.079 0.000 2.903 362 H HA -0.115 4.447 4.556 0.010 0.000 0.285 362 H C 0.209 175.657 175.328 0.200 0.000 1.231 362 H CA 0.197 56.315 56.048 0.116 0.000 1.135 362 H CB -1.362 28.437 29.762 0.062 0.000 1.328 362 H HN 0.304 nan 8.280 nan 0.000 0.388 363 R N 0.619 121.297 120.500 0.296 0.000 2.608 363 R HA 0.775 5.121 4.340 0.010 0.000 0.255 363 R C 1.153 177.618 176.300 0.274 0.000 1.086 363 R CA -0.060 56.222 56.100 0.303 0.000 1.125 363 R CB 1.120 31.639 30.300 0.365 0.000 1.193 363 R HN 0.292 nan 8.270 nan 0.000 0.553 364 G N -1.042 107.710 108.800 -0.081 0.000 2.658 364 G HA2 0.574 4.540 3.960 0.010 0.000 0.292 364 G HA3 0.574 4.540 3.960 0.010 0.000 0.292 364 G C -1.013 173.399 174.900 -0.813 0.000 1.320 364 G CA -0.437 44.289 45.100 -0.624 0.000 0.933 364 G HN 0.757 nan 8.290 nan 0.000 0.476 365 C N -0.102 118.530 119.300 -1.114 0.000 2.994 365 C HA 0.886 5.352 4.460 0.010 0.000 0.304 365 C C -0.811 173.802 174.990 -0.629 0.000 1.273 365 C CA -1.053 57.456 59.018 -0.848 0.000 1.537 365 C CB 0.437 27.581 27.740 -0.992 0.000 2.001 365 C HN 0.710 nan 8.230 nan 0.000 0.471 366 L N 2.537 123.471 121.223 -0.482 0.000 2.346 366 L HA 0.627 4.973 4.340 0.010 0.000 0.276 366 L C -0.377 176.311 176.870 -0.303 0.000 1.006 366 L CA -0.616 53.968 54.840 -0.426 0.000 0.817 366 L CB 1.518 43.331 42.059 -0.410 0.000 1.272 366 L HN 0.633 nan 8.230 nan 0.000 0.421 367 L N 3.736 124.778 121.223 -0.301 0.000 2.325 367 L HA 0.477 4.823 4.340 0.010 0.000 0.279 367 L C -0.209 176.678 176.870 0.027 0.000 1.054 367 L CA -0.646 54.119 54.840 -0.125 0.000 0.804 367 L CB 1.934 43.935 42.059 -0.096 0.000 1.200 367 L HN 0.496 nan 8.230 nan 0.000 0.436 368 I N 2.628 123.213 120.570 0.024 0.000 2.278 368 I HA 0.090 4.266 4.170 0.010 0.000 0.296 368 I C 1.071 177.317 176.117 0.215 0.000 1.121 368 I CA 0.171 61.513 61.300 0.071 0.000 1.267 368 I CB 1.123 39.058 38.000 -0.108 0.000 1.447 368 I HN 0.780 nan 8.210 nan 0.000 0.509 369 A N 5.421 128.373 122.820 0.218 0.000 2.030 369 A HA 0.187 4.513 4.320 0.010 0.000 0.215 369 A C 0.731 178.417 177.584 0.171 0.000 1.164 369 A CA 0.753 52.905 52.037 0.191 0.000 0.697 369 A CB 0.175 19.208 19.000 0.055 0.000 0.827 369 A HN 0.664 nan 8.150 nan 0.000 0.457 370 E N -1.408 118.869 120.200 0.127 0.000 2.390 370 E HA 0.612 4.967 4.350 0.010 0.000 0.277 370 E C -1.371 175.272 176.600 0.070 0.000 0.939 370 E CA -0.537 55.909 56.400 0.076 0.000 0.769 370 E CB 1.913 31.639 29.700 0.042 0.000 1.251 370 E HN 0.259 nan 8.360 nan 0.000 0.450 371 M N 0.751 120.372 119.600 0.035 0.000 2.662 371 M HA 0.245 4.731 4.480 0.010 0.000 0.310 371 M C 0.760 177.061 176.300 0.002 0.000 1.204 371 M CA -0.612 54.706 55.300 0.030 0.000 0.891 371 M CB 1.983 34.603 32.600 0.033 0.000 1.732 371 M HN 0.630 nan 8.290 nan 0.000 0.467 372 S N -1.033 114.664 115.700 -0.006 0.000 2.528 372 S HA 0.066 4.542 4.470 0.010 0.000 0.219 372 S C 0.569 175.130 174.600 -0.065 0.000 0.985 372 S CA -0.189 57.992 58.200 -0.032 0.000 0.914 372 S CB -0.393 62.783 63.200 -0.040 0.000 0.776 372 S HN 0.705 nan 8.310 nan 0.000 0.526 373 S N 1.454 117.120 115.700 -0.058 0.000 2.616 373 S HA 0.468 4.944 4.470 0.010 0.000 0.277 373 S C -0.090 174.472 174.600 -0.062 0.000 1.234 373 S CA -0.677 57.480 58.200 -0.072 0.000 1.028 373 S CB 0.660 63.826 63.200 -0.058 0.000 0.988 373 S HN 0.210 nan 8.310 nan 0.000 0.522 374 T N 1.975 116.491 114.554 -0.064 0.000 2.867 374 T HA 0.467 4.823 4.350 0.010 0.000 0.297 374 T C 1.395 176.065 174.700 -0.050 0.000 0.989 374 T CA 0.866 62.935 62.100 -0.053 0.000 1.159 374 T CB 0.006 68.845 68.868 -0.048 0.000 0.928 374 T HN 1.514 nan 8.240 nan 0.000 0.538 375 G N 2.768 111.540 108.800 -0.048 0.000 2.141 375 G HA2 -0.274 3.692 3.960 0.010 0.000 0.242 375 G HA3 -0.274 3.692 3.960 0.010 0.000 0.242 375 G C 0.397 175.257 174.900 -0.067 0.000 0.982 375 G CA 0.156 45.225 45.100 -0.051 0.000 0.662 375 G HN 1.010 nan 8.290 nan 0.000 0.527 376 S N -0.499 115.159 115.700 -0.071 0.000 2.563 376 S HA 0.316 4.792 4.470 0.010 0.000 0.294 376 S C 1.648 176.172 174.600 -0.127 0.000 1.279 376 S CA 0.225 58.367 58.200 -0.096 0.000 1.069 376 S CB 0.282 63.434 63.200 -0.079 0.000 0.828 376 S HN 0.531 nan 8.310 nan 0.000 0.497 377 L N 3.825 124.930 121.223 -0.196 0.000 2.592 377 L HA 0.261 4.607 4.340 0.010 0.000 0.227 377 L C 1.437 178.051 176.870 -0.427 0.000 1.127 377 L CA 0.001 54.692 54.840 -0.248 0.000 0.884 377 L CB -0.373 41.539 42.059 -0.244 0.000 1.065 377 L HN 0.763 nan 8.230 nan 0.000 0.457 378 A N 1.285 123.844 122.820 -0.436 0.000 3.056 378 A HA 0.422 4.748 4.320 0.010 0.000 0.274 378 A C 0.473 177.997 177.584 -0.100 0.000 1.661 378 A CA -0.038 51.711 52.037 -0.479 0.000 1.363 378 A CB -0.861 18.004 19.000 -0.226 0.000 1.139 378 A HN 0.319 nan 8.150 nan 0.000 0.598 379 T N -3.012 111.511 114.554 -0.051 0.000 2.883 379 T HA 0.761 5.117 4.350 0.010 0.000 0.296 379 T C 0.725 175.458 174.700 0.055 0.000 1.117 379 T CA 0.197 62.301 62.100 0.006 0.000 1.006 379 T CB 1.277 70.129 68.868 -0.026 0.000 1.191 379 T HN 2.031 nan 8.240 nan 0.000 0.508 380 G N 1.842 110.663 108.800 0.036 0.000 2.591 380 G HA2 -0.335 3.631 3.960 0.010 0.000 0.298 380 G HA3 -0.335 3.631 3.960 0.010 0.000 0.298 380 G C 0.530 175.463 174.900 0.055 0.000 1.195 380 G CA 0.875 45.996 45.100 0.036 0.000 0.989 380 G HN 0.823 nan 8.290 nan 0.000 0.551 381 D N -0.667 119.768 120.400 0.059 0.000 2.178 381 D HA -0.035 4.611 4.640 0.010 0.000 0.201 381 D C 1.873 178.223 176.300 0.084 0.000 0.980 381 D CA 1.761 55.793 54.000 0.054 0.000 0.842 381 D CB -0.233 40.595 40.800 0.046 0.000 0.948 381 D HN 0.436 nan 8.370 nan 0.000 0.472 382 Y N 1.592 121.890 120.300 -0.003 0.000 2.145 382 Y HA -0.239 4.309 4.550 -0.002 0.000 0.286 382 Y C 2.359 178.260 175.900 0.002 0.000 1.145 382 Y CA 1.829 59.932 58.100 0.004 0.000 1.148 382 Y CB -0.506 37.959 38.460 0.008 0.000 0.981 382 Y HN -0.102 nan 8.280 nan 0.000 0.507 383 T N 0.743 115.442 114.554 0.242 0.000 2.684 383 T HA -0.191 4.165 4.350 0.010 0.000 0.267 383 T C 1.916 176.613 174.700 -0.006 0.000 1.036 383 T CA 1.830 63.998 62.100 0.114 0.000 1.148 383 T CB -0.251 68.652 68.868 0.059 0.000 0.863 383 T HN 0.327 nan 8.240 nan 0.000 0.436 384 R N 0.934 121.429 120.500 -0.008 0.000 2.096 384 R HA 0.005 4.351 4.340 0.010 0.000 0.235 384 R C 2.829 179.104 176.300 -0.042 0.000 1.127 384 R CA 1.244 57.324 56.100 -0.034 0.000 0.968 384 R CB -0.502 29.788 30.300 -0.017 0.000 0.861 384 R HN 0.378 nan 8.270 nan 0.000 0.440 385 A N 1.323 124.110 122.820 -0.055 0.000 1.933 385 A HA -0.141 4.185 4.320 0.010 0.000 0.218 385 A C 2.384 179.918 177.584 -0.082 0.000 1.175 385 A CA 1.723 53.709 52.037 -0.084 0.000 0.628 385 A CB -0.598 18.314 19.000 -0.146 0.000 0.814 385 A HN 0.405 nan 8.150 nan 0.000 0.444 386 A N -0.565 122.201 122.820 -0.089 0.000 1.902 386 A HA -0.010 4.316 4.320 0.010 0.000 0.217 386 A C 2.236 179.880 177.584 0.100 0.000 1.181 386 A CA 1.833 53.867 52.037 -0.004 0.000 0.623 386 A CB -0.938 18.096 19.000 0.057 0.000 0.818 386 A HN 0.403 nan 8.150 nan 0.000 0.443 387 V N 0.068 119.986 119.914 0.007 0.000 2.295 387 V HA -0.259 3.867 4.120 0.010 0.000 0.246 387 V C 2.647 178.753 176.094 0.020 0.000 1.049 387 V CA 2.290 64.580 62.300 -0.017 0.000 1.024 387 V CB -0.841 30.862 31.823 -0.200 0.000 0.648 387 V HN 0.685 nan 8.190 nan 0.000 0.447 388 R N -0.336 120.168 120.500 0.007 0.000 2.083 388 R HA -0.178 4.167 4.340 0.010 0.000 0.237 388 R C 2.354 178.689 176.300 0.058 0.000 1.137 388 R CA 1.989 58.104 56.100 0.026 0.000 0.951 388 R CB -0.275 30.034 30.300 0.014 0.000 0.851 388 R HN 0.410 nan 8.270 nan 0.000 0.434 389 M N -0.081 119.553 119.600 0.058 0.000 2.108 389 M HA -0.159 4.326 4.480 0.010 0.000 0.261 389 M C 2.438 178.828 176.300 0.150 0.000 1.066 389 M CA 1.876 57.242 55.300 0.111 0.000 1.107 389 M CB -0.244 32.364 32.600 0.013 0.000 1.356 389 M HN 0.364 nan 8.290 nan 0.000 0.406 390 A N 0.226 123.063 122.820 0.027 0.000 1.873 390 A HA -0.169 4.157 4.320 0.010 0.000 0.215 390 A C 1.885 179.476 177.584 0.012 0.000 1.186 390 A CA 1.652 53.619 52.037 -0.117 0.000 0.616 390 A CB -0.679 18.030 19.000 -0.484 0.000 0.823 390 A HN 0.531 nan 8.150 nan 0.000 0.442 391 E N -0.272 119.939 120.200 0.018 0.000 2.204 391 E HA -0.167 4.189 4.350 0.010 0.000 0.194 391 E C 1.635 178.333 176.600 0.164 0.000 0.989 391 E CA 1.162 57.678 56.400 0.193 0.000 0.824 391 E CB -0.120 29.672 29.700 0.153 0.000 0.756 391 E HN 0.733 nan 8.360 nan 0.000 0.477 392 E N -0.297 119.963 120.200 0.099 0.000 2.435 392 E HA -0.044 4.312 4.350 0.010 0.000 0.195 392 E C 0.160 176.604 176.600 -0.260 0.000 1.029 392 E CA 0.401 56.772 56.400 -0.050 0.000 0.865 392 E CB 0.229 29.890 29.700 -0.064 0.000 0.833 392 E HN 0.320 nan 8.360 nan 0.000 0.510 393 H N -1.121 118.002 119.070 0.089 0.000 2.587 393 H HA 0.102 4.663 4.556 0.008 0.000 0.245 393 H C 1.112 176.528 175.328 0.148 0.000 1.238 393 H CA -0.097 56.014 56.048 0.105 0.000 0.963 393 H CB 0.527 30.345 29.762 0.093 0.000 1.904 393 H HN 0.025 nan 8.280 nan 0.000 0.584 394 S N -0.062 115.772 115.700 0.224 0.000 2.507 394 S HA -0.202 4.274 4.470 0.010 0.000 0.235 394 S C 1.745 176.463 174.600 0.196 0.000 0.988 394 S CA 1.035 59.370 58.200 0.227 0.000 0.944 394 S CB 0.010 63.317 63.200 0.179 0.000 0.762 394 S HN 0.754 nan 8.310 nan 0.000 0.526 395 E N -0.509 119.814 120.200 0.205 0.000 2.268 395 E HA -0.115 4.241 4.350 0.010 0.000 0.195 395 E C 1.445 178.306 176.600 0.434 0.000 0.995 395 E CA 0.855 57.405 56.400 0.251 0.000 0.836 395 E CB -0.294 29.502 29.700 0.160 0.000 0.763 395 E HN 0.651 nan 8.360 nan 0.000 0.491 396 F N 0.968 121.006 119.950 0.147 0.000 2.581 396 F HA 0.242 4.775 4.527 0.009 0.000 0.278 396 F C 0.296 176.014 175.800 -0.136 0.000 1.000 396 F CA -0.357 57.666 58.000 0.038 0.000 1.230 396 F CB 0.807 39.826 39.000 0.031 0.000 1.008 396 F HN -0.269 nan 8.300 nan 0.000 0.695 397 V N 3.600 123.438 119.914 -0.126 0.000 2.439 397 V HA 0.128 4.254 4.120 0.010 0.000 0.271 397 V C 1.162 177.148 176.094 -0.179 0.000 1.040 397 V CA 0.389 62.517 62.300 -0.287 0.000 1.002 397 V CB 0.728 32.453 31.823 -0.163 0.000 1.000 397 V HN 0.237 nan 8.190 nan 0.000 0.477 398 V N 2.174 121.875 119.914 -0.356 0.000 3.578 398 V HA 0.805 4.931 4.120 0.010 0.000 0.290 398 V C 0.696 176.712 176.094 -0.130 0.000 1.376 398 V CA 0.858 63.008 62.300 -0.250 0.000 1.083 398 V CB -0.238 31.344 31.823 -0.401 0.000 0.911 398 V HN 1.076 nan 8.190 nan 0.000 0.433 399 G N -0.062 108.528 108.800 -0.350 0.000 2.367 399 G HA2 0.410 4.376 3.960 0.010 0.000 0.272 399 G HA3 0.410 4.376 3.960 0.010 0.000 0.272 399 G C -1.730 172.548 174.900 -1.037 0.000 1.271 399 G CA -0.539 44.190 45.100 -0.618 0.000 0.893 399 G HN 0.197 nan 8.290 nan 0.000 0.485 400 F N -0.282 119.527 119.950 -0.235 0.000 2.588 400 F HA 0.672 5.206 4.527 0.012 0.000 0.310 400 F C 0.024 175.770 175.800 -0.089 0.000 1.082 400 F CA -1.067 56.837 58.000 -0.162 0.000 0.929 400 F CB 2.096 41.029 39.000 -0.111 0.000 1.254 400 F HN 0.194 nan 8.300 nan 0.000 0.455 401 I N 2.731 123.379 120.570 0.130 0.000 2.312 401 I HA 0.432 4.608 4.170 0.010 0.000 0.291 401 I C -0.015 176.203 176.117 0.168 0.000 1.031 401 I CA 0.034 61.411 61.300 0.127 0.000 1.293 401 I CB 0.396 38.449 38.000 0.087 0.000 1.403 401 I HN 0.731 nan 8.210 nan 0.000 0.484 402 S N 3.201 118.999 115.700 0.164 0.000 2.615 402 S HA 0.596 5.072 4.470 0.010 0.000 0.269 402 S C 0.321 174.979 174.600 0.097 0.000 1.161 402 S CA -0.319 57.959 58.200 0.131 0.000 0.817 402 S CB 1.498 64.789 63.200 0.153 0.000 1.131 402 S HN 0.617 nan 8.310 nan 0.000 0.467 403 G N -0.214 108.621 108.800 0.057 0.000 2.939 403 G HA2 0.508 4.474 3.960 0.010 0.000 0.210 403 G HA3 0.508 4.474 3.960 0.010 0.000 0.210 403 G C 0.049 174.964 174.900 0.024 0.000 1.160 403 G CA 0.137 45.262 45.100 0.043 0.000 0.770 403 G HN 0.825 nan 8.290 nan 0.000 0.543 404 S N -1.617 114.082 115.700 -0.002 0.000 2.643 404 S HA 0.433 4.909 4.470 0.010 0.000 0.270 404 S C -0.741 173.747 174.600 -0.186 0.000 1.166 404 S CA -0.908 57.253 58.200 -0.065 0.000 0.815 404 S CB 1.854 65.016 63.200 -0.065 0.000 1.139 404 S HN 0.283 nan 8.310 nan 0.000 0.472 405 R N 1.336 121.636 120.500 -0.334 0.000 2.458 405 R HA 0.218 4.564 4.340 0.010 0.000 0.303 405 R C 0.744 176.827 176.300 -0.362 0.000 1.013 405 R CA 0.264 55.953 56.100 -0.686 0.000 1.026 405 R CB 0.018 30.068 30.300 -0.416 0.000 0.948 405 R HN 0.582 nan 8.270 nan 0.000 0.417 406 V N 0.128 119.877 119.914 -0.275 0.000 3.572 406 V HA 0.227 4.353 4.120 0.010 0.000 0.260 406 V C 0.412 176.402 176.094 -0.173 0.000 1.324 406 V CA 0.239 62.411 62.300 -0.214 0.000 1.068 406 V CB 0.921 32.532 31.823 -0.353 0.000 0.837 406 V HN 0.503 nan 8.190 nan 0.000 0.450 407 S N 0.544 116.259 115.700 0.025 0.000 2.472 407 S HA 0.586 5.062 4.470 0.010 0.000 0.303 407 S C 0.533 175.259 174.600 0.209 0.000 1.099 407 S CA -0.651 57.608 58.200 0.099 0.000 1.077 407 S CB 1.524 64.849 63.200 0.208 0.000 1.031 407 S HN 0.243 nan 8.310 nan 0.000 0.487 408 M N 2.945 122.634 119.600 0.148 0.000 2.618 408 M HA 0.179 4.665 4.480 0.010 0.000 0.240 408 M C 0.145 176.558 176.300 0.187 0.000 1.123 408 M CA 0.624 56.008 55.300 0.139 0.000 1.060 408 M CB -1.203 31.448 32.600 0.084 0.000 1.535 408 M HN 0.491 nan 8.290 nan 0.000 0.507 409 K N 1.964 122.534 120.400 0.284 0.000 2.276 409 K HA 0.173 4.499 4.320 0.010 0.000 0.285 409 K C -1.535 175.221 176.600 0.259 0.000 1.062 409 K CA -1.383 55.069 56.287 0.276 0.000 0.918 409 K CB 1.318 34.056 32.500 0.395 0.000 1.055 409 K HN -0.088 nan 8.250 nan 0.000 0.477 410 P HA -0.061 nan 4.420 nan 0.000 0.233 410 P C 0.037 177.371 177.300 0.056 0.000 1.167 410 P CA 0.830 64.008 63.100 0.130 0.000 0.770 410 P CB 0.429 32.186 31.700 0.095 0.000 0.837 411 E N -0.733 119.421 120.200 -0.077 0.000 2.338 411 E HA -0.018 4.338 4.350 0.010 0.000 0.197 411 E C 0.147 176.520 176.600 -0.378 0.000 1.007 411 E CA 0.608 56.856 56.400 -0.253 0.000 0.849 411 E CB -0.580 28.868 29.700 -0.421 0.000 0.774 411 E HN 0.292 nan 8.360 nan 0.000 0.506 412 F N 0.358 120.320 119.950 0.020 0.000 2.404 412 F HA 0.316 4.851 4.527 0.014 0.000 0.339 412 F C 0.394 176.127 175.800 -0.112 0.000 1.105 412 F CA -0.927 57.024 58.000 -0.081 0.000 1.087 412 F CB 0.615 39.603 39.000 -0.020 0.000 1.143 412 F HN -0.210 nan 8.300 nan 0.000 0.491 413 L N 3.364 124.586 121.223 -0.003 0.000 2.399 413 L HA 0.380 4.726 4.340 0.010 0.000 0.266 413 L C -0.719 176.056 176.870 -0.158 0.000 1.114 413 L CA -0.500 54.316 54.840 -0.040 0.000 0.804 413 L CB 0.704 42.706 42.059 -0.096 0.000 1.146 413 L HN 0.558 nan 8.230 nan 0.000 0.451 414 H N 2.385 121.548 119.070 0.156 0.000 2.646 414 H HA 0.538 5.099 4.556 0.009 0.000 0.328 414 H C -1.165 174.219 175.328 0.094 0.000 0.998 414 H CA -0.469 55.679 56.048 0.167 0.000 1.225 414 H CB 1.367 31.228 29.762 0.165 0.000 1.457 414 H HN 0.227 nan 8.280 nan 0.000 0.505 415 L N 2.982 124.303 121.223 0.163 0.000 2.322 415 L HA 0.468 4.814 4.340 0.010 0.000 0.281 415 L C -0.079 176.870 176.870 0.132 0.000 1.014 415 L CA -0.215 54.688 54.840 0.105 0.000 0.815 415 L CB 1.953 44.031 42.059 0.032 0.000 1.247 415 L HN 0.624 nan 8.230 nan 0.000 0.421 416 T N 4.675 119.303 114.554 0.123 0.000 2.815 416 T HA 0.534 4.890 4.350 0.010 0.000 0.289 416 T C -2.582 172.179 174.700 0.102 0.000 1.000 416 T CA -1.069 61.099 62.100 0.113 0.000 0.958 416 T CB 1.785 70.717 68.868 0.108 0.000 0.944 416 T HN 0.297 nan 8.240 nan 0.000 0.442 417 P HA 0.513 nan 4.420 nan 0.000 0.287 417 P C 0.387 177.743 177.300 0.092 0.000 1.296 417 P CA -0.259 62.892 63.100 0.085 0.000 0.811 417 P CB 0.657 32.397 31.700 0.067 0.000 1.211 418 G N -1.736 107.136 108.800 0.120 0.000 2.289 418 G HA2 -0.076 3.890 3.960 0.010 0.000 0.280 418 G HA3 -0.076 3.890 3.960 0.010 0.000 0.280 418 G C -0.552 174.545 174.900 0.327 0.000 1.089 418 G CA -0.188 44.998 45.100 0.144 0.000 0.939 418 G HN 0.469 nan 8.290 nan 0.000 0.499 419 V N 1.353 121.476 119.914 0.348 0.000 2.487 419 V HA 0.830 4.956 4.120 0.010 0.000 0.298 419 V C 0.189 176.325 176.094 0.070 0.000 1.028 419 V CA -0.005 62.428 62.300 0.223 0.000 0.860 419 V CB 1.776 33.676 31.823 0.129 0.000 0.991 419 V HN 0.935 nan 8.190 nan 0.000 0.427 420 Q N 3.966 123.807 119.800 0.069 0.000 2.534 420 Q HA 0.561 4.907 4.340 0.010 0.000 0.290 420 Q C -0.494 175.600 176.000 0.157 0.000 0.991 420 Q CA -0.917 54.916 55.803 0.051 0.000 0.783 420 Q CB 2.003 30.498 28.738 -0.405 0.000 1.470 420 Q HN 0.400 nan 8.270 nan 0.000 0.406 421 L N -0.233 121.074 121.223 0.141 0.000 2.083 421 L HA -0.010 4.336 4.340 0.010 0.000 0.209 421 L C 0.642 177.513 176.870 0.003 0.000 1.083 421 L CA 1.139 55.971 54.840 -0.014 0.000 0.752 421 L CB -0.167 41.786 42.059 -0.177 0.000 0.899 421 L HN 0.609 nan 8.230 nan 0.000 0.433 422 E N 0.266 120.466 120.200 0.000 0.000 2.248 422 E HA 0.414 4.770 4.350 0.010 0.000 0.272 422 E C -0.259 176.366 176.600 0.042 0.000 1.008 422 E CA -0.345 56.062 56.400 0.010 0.000 0.856 422 E CB 1.482 31.182 29.700 0.000 0.000 1.120 422 E HN 0.075 nan 8.360 nan 0.000 0.397 423 A N 1.049 123.902 122.820 0.055 0.000 2.466 423 A HA 0.516 4.842 4.320 0.010 0.000 0.238 423 A C 0.706 178.357 177.584 0.111 0.000 1.074 423 A CA 0.988 53.076 52.037 0.085 0.000 0.774 423 A CB 0.065 19.102 19.000 0.061 0.000 1.015 423 A HN 0.696 nan 8.150 nan 0.000 0.498 424 G N -0.741 108.157 108.800 0.164 0.000 2.332 424 G HA2 0.596 4.562 3.960 0.010 0.000 0.265 424 G HA3 0.596 4.562 3.960 0.010 0.000 0.265 424 G C -0.255 174.800 174.900 0.258 0.000 1.329 424 G CA 0.079 45.289 45.100 0.184 0.000 0.949 424 G HN 2.260 nan 8.290 nan 0.000 0.476 425 G N -0.987 107.958 108.800 0.242 0.000 2.619 425 G HA2 0.747 4.713 3.960 0.010 0.000 0.305 425 G HA3 0.747 4.713 3.960 0.010 0.000 0.305 425 G C -1.435 173.535 174.900 0.116 0.000 1.330 425 G CA 0.882 46.011 45.100 0.048 0.000 0.789 425 G HN 1.381 nan 8.290 nan 0.000 0.487 426 D N -2.179 118.216 120.400 -0.008 0.000 2.616 426 D HA 0.310 4.956 4.640 0.010 0.000 0.260 426 D C 0.643 176.947 176.300 0.007 0.000 1.158 426 D CA -0.628 53.398 54.000 0.042 0.000 1.085 426 D CB 0.606 41.436 40.800 0.050 0.000 1.222 426 D HN 0.331 nan 8.370 nan 0.000 0.626 427 N N -0.823 117.884 118.700 0.011 0.000 2.370 427 N HA 0.047 4.793 4.740 0.010 0.000 0.198 427 N C 0.150 175.655 175.510 -0.009 0.000 1.156 427 N CA 0.092 53.143 53.050 0.002 0.000 0.839 427 N CB -0.181 38.311 38.487 0.008 0.000 0.989 427 N HN 0.447 nan 8.380 nan 0.000 0.468 428 L N -0.855 120.357 121.223 -0.018 0.000 3.313 428 L HA 0.434 4.780 4.340 0.010 0.000 0.320 428 L C 0.807 177.653 176.870 -0.040 0.000 1.304 428 L CA -0.211 54.614 54.840 -0.024 0.000 0.920 428 L CB 0.503 42.551 42.059 -0.018 0.000 1.357 428 L HN 0.234 nan 8.230 nan 0.000 0.602 429 G N -0.019 108.752 108.800 -0.049 0.000 2.179 429 G HA2 -0.345 3.621 3.960 0.010 0.000 0.260 429 G HA3 -0.345 3.621 3.960 0.010 0.000 0.260 429 G C 0.270 175.107 174.900 -0.104 0.000 0.977 429 G CA 0.297 45.358 45.100 -0.065 0.000 0.641 429 G HN 0.416 nan 8.290 nan 0.000 0.533 430 Q N 0.922 120.636 119.800 -0.143 0.000 2.337 430 Q HA 0.561 4.907 4.340 0.010 0.000 0.270 430 Q C 0.290 176.069 176.000 -0.368 0.000 1.002 430 Q CA 0.655 56.297 55.803 -0.270 0.000 0.888 430 Q CB 0.311 28.844 28.738 -0.341 0.000 1.222 430 Q HN 0.591 nan 8.270 nan 0.000 0.400 431 Q N 2.668 122.232 119.800 -0.393 0.000 2.353 431 Q HA 0.418 4.764 4.340 0.010 0.000 0.268 431 Q C -1.357 174.415 176.000 -0.379 0.000 1.045 431 Q CA -0.750 54.865 55.803 -0.313 0.000 0.811 431 Q CB 1.689 30.347 28.738 -0.134 0.000 1.305 431 Q HN 0.586 nan 8.270 nan 0.000 0.447 432 Y N 0.881 121.195 120.300 0.022 0.000 2.409 432 Y HA 0.432 4.989 4.550 0.011 0.000 0.339 432 Y C -0.207 175.715 175.900 0.036 0.000 1.033 432 Y CA -0.720 57.400 58.100 0.032 0.000 1.094 432 Y CB 1.692 40.176 38.460 0.040 0.000 1.210 432 Y HN 0.614 nan 8.280 nan 0.000 0.456 433 N N -0.576 118.263 118.700 0.231 0.000 2.380 433 N HA 0.565 5.311 4.740 0.010 0.000 0.290 433 N C -1.241 174.361 175.510 0.153 0.000 1.236 433 N CA -0.980 52.160 53.050 0.150 0.000 0.780 433 N CB 1.608 40.156 38.487 0.101 0.000 1.438 433 N HN 0.554 nan 8.380 nan 0.000 0.491 434 S N -0.175 115.593 115.700 0.115 0.000 2.632 434 S HA 0.384 4.860 4.470 0.010 0.000 0.271 434 S C -1.917 172.754 174.600 0.118 0.000 1.260 434 S CA -0.967 57.299 58.200 0.111 0.000 1.010 434 S CB 1.690 64.932 63.200 0.070 0.000 0.965 434 S HN 0.298 nan 8.310 nan 0.000 0.534 435 P HA -0.166 nan 4.420 nan 0.000 0.216 435 P C 1.670 179.031 177.300 0.103 0.000 1.153 435 P CA 1.314 64.500 63.100 0.142 0.000 0.858 435 P CB 0.022 31.822 31.700 0.166 0.000 0.789 436 Q N -0.283 119.562 119.800 0.075 0.000 2.084 436 Q HA -0.256 4.090 4.340 0.010 0.000 0.202 436 Q C 2.227 178.256 176.000 0.048 0.000 0.978 436 Q CA 1.684 57.519 55.803 0.053 0.000 0.844 436 Q CB -0.312 28.447 28.738 0.035 0.000 0.898 436 Q HN 0.066 nan 8.270 nan 0.000 0.426 437 E N -0.165 120.066 120.200 0.051 0.000 2.051 437 E HA -0.180 4.176 4.350 0.010 0.000 0.192 437 E C 1.872 178.500 176.600 0.047 0.000 0.991 437 E CA 1.998 58.425 56.400 0.044 0.000 0.799 437 E CB -0.244 29.484 29.700 0.048 0.000 0.748 437 E HN 0.364 nan 8.360 nan 0.000 0.449 438 V N -1.186 118.768 119.914 0.066 0.000 2.488 438 V HA -0.055 4.071 4.120 0.010 0.000 0.246 438 V C 2.166 178.300 176.094 0.067 0.000 1.046 438 V CA 1.208 63.547 62.300 0.066 0.000 1.053 438 V CB -0.394 31.481 31.823 0.087 0.000 0.679 438 V HN 0.188 nan 8.190 nan 0.000 0.458 439 I N 1.820 122.441 120.570 0.085 0.000 2.339 439 I HA 0.129 4.305 4.170 0.010 0.000 0.245 439 I C 2.665 178.822 176.117 0.066 0.000 1.096 439 I CA 1.738 63.098 61.300 0.100 0.000 1.408 439 I CB -1.811 36.271 38.000 0.136 0.000 1.092 439 I HN 0.429 nan 8.210 nan 0.000 0.423 440 G N 1.079 109.907 108.800 0.046 0.000 2.417 440 G HA2 -0.122 3.844 3.960 0.010 0.000 0.212 440 G HA3 -0.122 3.844 3.960 0.010 0.000 0.212 440 G C 1.668 176.570 174.900 0.004 0.000 1.187 440 G CA 0.237 45.347 45.100 0.016 0.000 0.804 440 G HN 0.169 nan 8.290 nan 0.000 0.534 441 K N 0.357 120.763 120.400 0.009 0.000 2.166 441 K HA 0.181 4.507 4.320 0.010 0.000 0.201 441 K C 2.287 178.884 176.600 -0.006 0.000 1.052 441 K CA 0.375 56.662 56.287 -0.000 0.000 0.969 441 K CB -0.065 32.438 32.500 0.004 0.000 0.761 441 K HN 0.195 nan 8.250 nan 0.000 0.459 442 R N -0.371 120.129 120.500 -0.001 0.000 2.312 442 R HA 0.109 4.455 4.340 0.010 0.000 0.205 442 R C 0.553 176.829 176.300 -0.039 0.000 0.904 442 R CA 0.579 56.669 56.100 -0.017 0.000 1.052 442 R CB 0.485 30.782 30.300 -0.005 0.000 1.014 442 R HN 0.345 nan 8.270 nan 0.000 0.503 443 G N 1.006 109.795 108.800 -0.018 0.000 2.136 443 G HA2 -0.265 3.701 3.960 0.010 0.000 0.242 443 G HA3 -0.265 3.701 3.960 0.010 0.000 0.242 443 G C 0.094 174.979 174.900 -0.025 0.000 0.989 443 G CA 0.214 45.298 45.100 -0.027 0.000 0.682 443 G HN 0.285 nan 8.290 nan 0.000 0.522 444 S N -0.327 115.384 115.700 0.019 0.000 2.624 444 S HA 0.462 4.938 4.470 0.010 0.000 0.263 444 S C 0.984 175.693 174.600 0.183 0.000 1.287 444 S CA 0.013 58.267 58.200 0.089 0.000 0.990 444 S CB 0.964 64.229 63.200 0.108 0.000 0.950 444 S HN 0.271 nan 8.310 nan 0.000 0.561 445 D N -0.032 120.513 120.400 0.241 0.000 2.394 445 D HA 0.289 4.935 4.640 0.010 0.000 0.226 445 D C 0.101 176.498 176.300 0.162 0.000 0.990 445 D CA 0.776 54.938 54.000 0.269 0.000 0.902 445 D CB 0.411 41.356 40.800 0.242 0.000 1.038 445 D HN 0.294 nan 8.370 nan 0.000 0.499 446 I N 1.771 122.407 120.570 0.110 0.000 2.582 446 I HA 0.264 4.440 4.170 0.010 0.000 0.292 446 I C -0.439 175.737 176.117 0.098 0.000 1.066 446 I CA -1.022 60.318 61.300 0.067 0.000 1.053 446 I CB 2.823 40.825 38.000 0.004 0.000 1.241 446 I HN -0.172 nan 8.210 nan 0.000 0.421 447 I N 4.227 124.859 120.570 0.103 0.000 2.385 447 I HA 0.568 4.744 4.170 0.010 0.000 0.294 447 I C -0.787 175.368 176.117 0.062 0.000 0.988 447 I CA -0.427 60.930 61.300 0.096 0.000 1.265 447 I CB 1.301 39.372 38.000 0.118 0.000 1.388 447 I HN 0.377 nan 8.210 nan 0.000 0.480 448 I N 6.249 126.853 120.570 0.056 0.000 2.354 448 I HA 0.467 4.643 4.170 0.010 0.000 0.292 448 I C -0.682 175.419 176.117 -0.027 0.000 0.989 448 I CA -0.818 60.501 61.300 0.031 0.000 1.188 448 I CB 1.892 39.934 38.000 0.071 0.000 1.342 448 I HN 0.384 nan 8.210 nan 0.000 0.457 449 V N 5.509 125.360 119.914 -0.104 0.000 2.623 449 V HA 0.520 4.646 4.120 0.010 0.000 0.304 449 V C 0.483 176.472 176.094 -0.175 0.000 1.054 449 V CA -0.319 61.850 62.300 -0.219 0.000 0.882 449 V CB 1.456 32.967 31.823 -0.521 0.000 1.002 449 V HN 0.959 nan 8.190 nan 0.000 0.424 450 G N 3.172 111.901 108.800 -0.119 0.000 2.534 450 G HA2 0.098 4.064 3.960 0.010 0.000 0.224 450 G HA3 0.098 4.064 3.960 0.010 0.000 0.224 450 G C 1.098 175.943 174.900 -0.091 0.000 1.822 450 G CA -0.083 44.970 45.100 -0.078 0.000 0.805 450 G HN 0.545 nan 8.290 nan 0.000 0.649 451 R N 0.386 120.855 120.500 -0.052 0.000 2.127 451 R HA -0.028 4.318 4.340 0.010 0.000 0.238 451 R C 2.653 178.900 176.300 -0.089 0.000 1.134 451 R CA 1.072 57.144 56.100 -0.047 0.000 0.975 451 R CB -0.487 29.815 30.300 0.003 0.000 0.865 451 R HN 0.391 nan 8.270 nan 0.000 0.447 452 G N 0.620 109.316 108.800 -0.173 0.000 2.462 452 G HA2 -0.229 3.737 3.960 0.010 0.000 0.220 452 G HA3 -0.229 3.737 3.960 0.010 0.000 0.220 452 G C 1.331 176.214 174.900 -0.028 0.000 1.121 452 G CA 0.795 45.811 45.100 -0.140 0.000 0.758 452 G HN 0.225 nan 8.290 nan 0.000 0.559 453 I N -0.077 120.425 120.570 -0.114 0.000 2.685 453 I HA 0.097 4.273 4.170 0.010 0.000 0.251 453 I C 2.269 178.371 176.117 -0.025 0.000 1.102 453 I CA -0.077 61.202 61.300 -0.035 0.000 1.442 453 I CB 0.028 37.977 38.000 -0.085 0.000 1.194 453 I HN -0.036 nan 8.210 nan 0.000 0.448 454 I N 0.684 121.226 120.570 -0.046 0.000 2.286 454 I HA -0.191 3.985 4.170 0.010 0.000 0.248 454 I C 2.360 178.465 176.117 -0.019 0.000 1.115 454 I CA 1.542 62.822 61.300 -0.033 0.000 1.392 454 I CB -1.133 36.845 38.000 -0.037 0.000 1.065 454 I HN 0.121 nan 8.210 nan 0.000 0.418 455 S N 0.642 116.332 115.700 -0.017 0.000 2.522 455 S HA 0.196 4.672 4.470 0.010 0.000 0.227 455 S C 1.169 175.768 174.600 -0.002 0.000 0.986 455 S CA 0.125 58.319 58.200 -0.009 0.000 0.929 455 S CB -0.217 62.978 63.200 -0.008 0.000 0.769 455 S HN 0.441 nan 8.310 nan 0.000 0.529 456 A N 1.098 123.921 122.820 0.004 0.000 2.425 456 A HA 0.654 4.980 4.320 0.010 0.000 0.242 456 A C 1.543 179.130 177.584 0.005 0.000 1.077 456 A CA 0.252 52.296 52.037 0.012 0.000 0.781 456 A CB -0.010 19.008 19.000 0.030 0.000 1.020 456 A HN 0.329 nan 8.150 nan 0.000 0.494 457 A N 0.609 123.431 122.820 0.004 0.000 1.898 457 A HA 0.009 4.335 4.320 0.010 0.000 0.216 457 A C 0.950 178.534 177.584 0.001 0.000 1.181 457 A CA 1.875 53.912 52.037 0.001 0.000 0.620 457 A CB -0.194 18.807 19.000 0.000 0.000 0.819 457 A HN 0.785 nan 8.150 nan 0.000 0.442 458 D N -1.583 118.819 120.400 0.003 0.000 2.472 458 D HA 0.454 5.100 4.640 0.010 0.000 0.234 458 D C 0.821 177.125 176.300 0.007 0.000 1.088 458 D CA -0.457 53.545 54.000 0.002 0.000 0.882 458 D CB 0.802 41.602 40.800 0.001 0.000 1.037 458 D HN -0.009 nan 8.370 nan 0.000 0.520 459 R N 2.016 122.516 120.500 0.002 0.000 2.092 459 R HA -0.004 4.342 4.340 0.010 0.000 0.231 459 R C 1.796 178.097 176.300 0.002 0.000 1.119 459 R CA 0.600 56.701 56.100 0.001 0.000 0.970 459 R CB -0.343 29.948 30.300 -0.014 0.000 0.864 459 R HN 0.400 nan 8.270 nan 0.000 0.440 460 L N 1.005 122.225 121.223 -0.006 0.000 2.056 460 L HA -0.109 4.237 4.340 0.010 0.000 0.207 460 L C 2.055 178.928 176.870 0.005 0.000 1.078 460 L CA 1.896 56.731 54.840 -0.008 0.000 0.749 460 L CB -0.528 41.522 42.059 -0.014 0.000 0.901 460 L HN 0.275 nan 8.230 nan 0.000 0.433 461 E N -0.650 119.554 120.200 0.007 0.000 2.072 461 E HA -0.220 4.136 4.350 0.010 0.000 0.191 461 E C 2.069 178.682 176.600 0.022 0.000 0.985 461 E CA 1.073 57.478 56.400 0.008 0.000 0.801 461 E CB -0.144 29.558 29.700 0.002 0.000 0.750 461 E HN 0.591 nan 8.360 nan 0.000 0.452 462 A N 1.360 124.205 122.820 0.043 0.000 1.877 462 A HA -0.115 4.211 4.320 0.010 0.000 0.216 462 A C 2.444 180.140 177.584 0.185 0.000 1.186 462 A CA 1.885 53.984 52.037 0.103 0.000 0.620 462 A CB -0.902 18.175 19.000 0.128 0.000 0.822 462 A HN 0.428 nan 8.150 nan 0.000 0.443 463 A N -0.473 122.418 122.820 0.118 0.000 1.908 463 A HA -0.184 4.142 4.320 0.010 0.000 0.218 463 A C 1.964 179.612 177.584 0.107 0.000 1.181 463 A CA 1.770 53.872 52.037 0.108 0.000 0.627 463 A CB -0.467 18.544 19.000 0.017 0.000 0.818 463 A HN 0.491 nan 8.150 nan 0.000 0.445 464 E N -0.551 119.683 120.200 0.056 0.000 2.077 464 E HA -0.164 4.192 4.350 0.010 0.000 0.193 464 E C 2.126 178.748 176.600 0.037 0.000 0.989 464 E CA 1.118 57.540 56.400 0.037 0.000 0.800 464 E CB -0.389 29.319 29.700 0.013 0.000 0.746 464 E HN 0.551 nan 8.360 nan 0.000 0.452 465 M N -0.287 119.315 119.600 0.004 0.000 2.108 465 M HA -0.174 4.312 4.480 0.010 0.000 0.261 465 M C 2.210 178.448 176.300 -0.103 0.000 1.066 465 M CA 1.395 56.645 55.300 -0.083 0.000 1.107 465 M CB -1.087 31.399 32.600 -0.190 0.000 1.356 465 M HN 0.138 nan 8.290 nan 0.000 0.406 466 Y N -0.102 120.212 120.300 0.024 0.000 2.200 466 Y HA -0.146 4.410 4.550 0.010 0.000 0.290 466 Y C 2.742 178.685 175.900 0.072 0.000 1.137 466 Y CA 1.627 59.750 58.100 0.038 0.000 1.163 466 Y CB -0.601 37.870 38.460 0.019 0.000 0.988 466 Y HN 0.221 nan 8.280 nan 0.000 0.518 467 R N 0.840 121.462 120.500 0.204 0.000 2.073 467 R HA -0.190 4.156 4.340 0.010 0.000 0.234 467 R C 2.025 178.454 176.300 0.215 0.000 1.134 467 R CA 1.876 58.082 56.100 0.177 0.000 0.952 467 R CB -0.146 30.211 30.300 0.095 0.000 0.850 467 R HN 0.253 nan 8.270 nan 0.000 0.433 468 K N -0.158 120.334 120.400 0.153 0.000 2.057 468 K HA -0.099 4.227 4.320 0.010 0.000 0.207 468 K C 2.107 178.818 176.600 0.185 0.000 1.049 468 K CA 1.384 57.773 56.287 0.170 0.000 0.931 468 K CB -0.134 32.421 32.500 0.091 0.000 0.714 468 K HN 0.244 nan 8.250 nan 0.000 0.440 469 A N 1.482 124.376 122.820 0.124 0.000 1.858 469 A HA -0.119 4.207 4.320 0.010 0.000 0.216 469 A C 2.377 180.058 177.584 0.161 0.000 1.190 469 A CA 1.912 54.008 52.037 0.100 0.000 0.617 469 A CB -0.766 18.250 19.000 0.027 0.000 0.827 469 A HN 0.332 nan 8.150 nan 0.000 0.443 470 A N -1.776 121.175 122.820 0.219 0.000 1.930 470 A HA -0.144 4.182 4.320 0.010 0.000 0.217 470 A C 2.113 179.882 177.584 0.308 0.000 1.175 470 A CA 1.234 53.418 52.037 0.246 0.000 0.627 470 A CB -0.791 18.363 19.000 0.256 0.000 0.815 470 A HN 0.837 nan 8.150 nan 0.000 0.443 471 W N 0.707 122.117 121.300 0.184 0.000 2.381 471 W HA -0.109 4.557 4.660 0.010 0.000 0.301 471 W C 1.667 178.325 176.519 0.232 0.000 1.205 471 W CA 1.763 59.257 57.345 0.248 0.000 1.285 471 W CB -0.000 29.576 29.460 0.193 0.000 1.133 471 W HN 0.338 nan 8.180 nan 0.000 0.521 472 E N 0.441 120.760 120.200 0.199 0.000 2.150 472 E HA -0.120 4.236 4.350 0.010 0.000 0.193 472 E C 2.244 178.829 176.600 -0.025 0.000 0.985 472 E CA 1.384 57.819 56.400 0.058 0.000 0.814 472 E CB -0.780 28.976 29.700 0.092 0.000 0.752 472 E HN 0.276 nan 8.360 nan 0.000 0.466 473 A N 0.407 123.246 122.820 0.032 0.000 1.898 473 A HA -0.203 4.123 4.320 0.010 0.000 0.216 473 A C 2.173 179.742 177.584 -0.024 0.000 1.181 473 A CA 1.485 53.531 52.037 0.015 0.000 0.620 473 A CB -0.795 18.245 19.000 0.066 0.000 0.819 473 A HN 0.388 nan 8.150 nan 0.000 0.442 474 Y N 0.623 120.818 120.300 -0.175 0.000 2.145 474 Y HA -0.138 4.417 4.550 0.009 0.000 0.286 474 Y C 1.831 177.492 175.900 -0.399 0.000 1.145 474 Y CA 1.748 59.666 58.100 -0.303 0.000 1.148 474 Y CB -0.472 37.742 38.460 -0.409 0.000 0.981 474 Y HN 0.184 nan 8.280 nan 0.000 0.507 475 L N 0.321 121.078 121.223 -0.776 0.000 2.079 475 L HA -0.230 4.116 4.340 0.010 0.000 0.210 475 L C 2.824 179.413 176.870 -0.468 0.000 1.081 475 L CA 1.673 56.046 54.840 -0.779 0.000 0.752 475 L CB -0.909 40.868 42.059 -0.471 0.000 0.896 475 L HN 0.462 nan 8.230 nan 0.000 0.433 476 S N 0.066 115.588 115.700 -0.297 0.000 2.368 476 S HA -0.275 4.201 4.470 0.010 0.000 0.224 476 S C 2.107 176.592 174.600 -0.192 0.000 1.029 476 S CA 1.168 59.256 58.200 -0.187 0.000 0.988 476 S CB -0.445 62.687 63.200 -0.112 0.000 0.838 476 S HN 0.405 nan 8.310 nan 0.000 0.462 477 R N 0.070 120.443 120.500 -0.212 0.000 2.148 477 R HA 0.083 4.429 4.340 0.010 0.000 0.227 477 R C 2.197 178.365 176.300 -0.221 0.000 1.103 477 R CA 0.960 56.958 56.100 -0.170 0.000 0.983 477 R CB -0.352 29.876 30.300 -0.120 0.000 0.874 477 R HN 0.446 nan 8.270 nan 0.000 0.451 478 L N 0.110 121.115 121.223 -0.363 0.000 2.131 478 L HA 0.196 4.542 4.340 0.010 0.000 0.206 478 L C 0.899 177.623 176.870 -0.245 0.000 1.087 478 L CA 1.810 56.426 54.840 -0.374 0.000 0.767 478 L CB -0.460 41.210 42.059 -0.648 0.000 0.917 478 L HN 0.458 nan 8.230 nan 0.000 0.441 479 G N 0.000 108.668 108.800 -0.220 0.000 5.446 479 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 479 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 479 G CA 0.000 45.013 45.100 -0.146 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925