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 2v30_1_A DATA FIRST_RESID 218 DATA SEQUENCE LYFQSMELSF GARAELPRIH PVASKLLRLM QKKETNLCLS ADVSLARELL DATA SEQUENCE QLADALGPSI CMLKTHVDIL NDFTLDVMKE LITLAKCHEF LIFEDRKFAD DATA SEQUENCE IGNTVKKQYE GGIFKIASWA DLVNAHVVPG SGVVKGLQEV GLPLHRGCLL DATA SEQUENCE IAEMSSTGSL ATGDYTRAAV RMAEEHSEFV VGFISGSRVS MKPEFLHLTP DATA SEQUENCE GVQLEAGGDN LGQQYNSPQE VIGKRGSDII IVGRGIISAA DRLEAAEMYR DATA SEQUENCE KAAWEAYLSR LG 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 218 L HA 0.000 nan 4.340 nan 0.000 0.249 218 L C 0.000 176.731 176.870 -0.232 0.000 1.165 218 L CA 0.000 54.709 54.840 -0.218 0.000 0.813 218 L CB 0.000 41.871 42.059 -0.314 0.000 0.961 219 Y N 2.756 122.771 120.300 -0.475 0.000 2.376 219 Y HA 0.795 5.344 4.550 -0.001 0.000 0.340 219 Y C -1.498 174.086 175.900 -0.528 0.000 0.965 219 Y CA -0.942 56.951 58.100 -0.345 0.000 1.078 219 Y CB 1.399 39.762 38.460 -0.163 0.000 1.193 219 Y HN 0.373 nan 8.280 nan 0.000 0.452 220 F N 4.154 123.686 119.950 -0.696 0.000 2.458 220 F HA 0.464 4.991 4.527 -0.001 0.000 0.336 220 F C 0.223 175.536 175.800 -0.812 0.000 1.114 220 F CA -0.814 56.859 58.000 -0.544 0.000 0.987 220 F CB 1.679 40.507 39.000 -0.287 0.000 1.130 220 F HN 0.473 nan 8.300 nan 0.000 0.458 221 Q N 0.868 120.477 119.800 -0.318 0.000 2.535 221 Q HA 0.268 4.608 4.340 -0.001 0.000 0.228 221 Q C 0.197 176.141 176.000 -0.094 0.000 1.062 221 Q CA -0.300 55.393 55.803 -0.182 0.000 0.967 221 Q CB 0.652 29.380 28.738 -0.016 0.000 1.273 221 Q HN 0.676 nan 8.270 nan 0.000 0.554 222 S N 0.737 116.411 115.700 -0.043 0.000 2.640 222 S HA 0.167 4.637 4.470 -0.001 0.000 0.262 222 S C 0.094 174.674 174.600 -0.033 0.000 1.232 222 S CA -0.454 57.725 58.200 -0.034 0.000 0.988 222 S CB 0.356 63.552 63.200 -0.006 0.000 1.034 222 S HN 0.691 nan 8.310 nan 0.000 0.569 223 M N -0.105 119.470 119.600 -0.043 0.000 2.298 223 M HA -0.136 4.344 4.480 -0.001 0.000 0.196 223 M C -0.250 176.018 176.300 -0.053 0.000 0.531 223 M CA 0.225 55.499 55.300 -0.044 0.000 0.459 223 M CB -2.547 30.040 32.600 -0.022 0.000 1.279 223 M HN 0.729 nan 8.290 nan 0.000 0.915 224 E N 1.322 121.470 120.200 -0.087 0.000 2.529 224 E HA 0.324 4.674 4.350 -0.001 0.000 0.259 224 E C -0.302 176.240 176.600 -0.097 0.000 0.966 224 E CA 0.253 56.590 56.400 -0.104 0.000 0.937 224 E CB 0.514 30.108 29.700 -0.175 0.000 0.923 224 E HN 0.503 nan 8.360 nan 0.000 0.468 225 L N 3.673 124.863 121.223 -0.056 0.000 2.397 225 L HA 0.202 4.541 4.340 -0.001 0.000 0.271 225 L C 0.667 177.504 176.870 -0.054 0.000 1.148 225 L CA -0.450 54.371 54.840 -0.031 0.000 0.825 225 L CB 0.985 43.055 42.059 0.018 0.000 1.117 225 L HN 0.630 nan 8.230 nan 0.000 0.456 226 S N 1.167 116.848 115.700 -0.032 0.000 2.614 226 S HA 0.218 4.687 4.470 -0.001 0.000 0.265 226 S C 0.998 175.641 174.600 0.072 0.000 1.303 226 S CA -0.508 57.690 58.200 -0.004 0.000 1.000 226 S CB 0.493 63.725 63.200 0.054 0.000 0.935 226 S HN 0.381 nan 8.310 nan 0.000 0.551 227 F N 1.358 121.420 119.950 0.187 0.000 2.126 227 F HA 0.099 4.626 4.527 -0.001 0.000 0.299 227 F C 2.725 178.575 175.800 0.083 0.000 1.096 227 F CA 1.230 59.272 58.000 0.070 0.000 1.255 227 F CB -1.492 37.495 39.000 -0.022 0.000 0.997 227 F HN 0.794 nan 8.300 nan 0.000 0.479 228 G N -0.490 108.480 108.800 0.284 0.000 2.418 228 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.217 228 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.217 228 G C 1.925 176.903 174.900 0.129 0.000 1.158 228 G CA 0.962 46.173 45.100 0.184 0.000 0.771 228 G HN 0.479 nan 8.290 nan 0.000 0.545 229 A N 0.852 123.741 122.820 0.114 0.000 1.902 229 A HA -0.010 4.310 4.320 -0.001 0.000 0.217 229 A C 2.447 180.078 177.584 0.079 0.000 1.181 229 A CA 1.673 53.757 52.037 0.077 0.000 0.623 229 A CB -0.387 18.646 19.000 0.055 0.000 0.818 229 A HN 0.361 nan 8.150 nan 0.000 0.443 230 R N -0.454 120.110 120.500 0.107 0.000 2.096 230 R HA -0.041 4.299 4.340 -0.001 0.000 0.235 230 R C 2.324 178.674 176.300 0.084 0.000 1.127 230 R CA 1.074 57.235 56.100 0.102 0.000 0.968 230 R CB -0.469 29.921 30.300 0.149 0.000 0.861 230 R HN 0.498 nan 8.270 nan 0.000 0.440 231 A N 1.133 124.011 122.820 0.097 0.000 2.076 231 A HA -0.145 4.174 4.320 -0.001 0.000 0.220 231 A C 1.358 178.971 177.584 0.048 0.000 1.160 231 A CA 1.308 53.387 52.037 0.070 0.000 0.653 231 A CB -0.059 18.987 19.000 0.077 0.000 0.801 231 A HN 0.168 nan 8.150 nan 0.000 0.455 232 E N -0.572 119.656 120.200 0.047 0.000 2.481 232 E HA 0.210 4.559 4.350 -0.001 0.000 0.198 232 E C -0.156 176.457 176.600 0.022 0.000 1.027 232 E CA -0.213 56.206 56.400 0.032 0.000 0.900 232 E CB -0.025 29.695 29.700 0.034 0.000 0.993 232 E HN 0.580 nan 8.360 nan 0.000 0.482 233 L N 2.402 123.638 121.223 0.022 0.000 2.490 233 L HA 0.007 4.346 4.340 -0.001 0.000 0.274 233 L C -1.173 175.696 176.870 -0.001 0.000 1.201 233 L CA -1.121 53.725 54.840 0.010 0.000 0.869 233 L CB 0.174 42.238 42.059 0.007 0.000 1.123 233 L HN -0.162 nan 8.230 nan 0.000 0.484 234 P HA -0.170 nan 4.420 nan 0.000 0.216 234 P C 0.865 178.153 177.300 -0.020 0.000 1.150 234 P CA 1.572 64.666 63.100 -0.010 0.000 0.843 234 P CB 0.119 31.814 31.700 -0.008 0.000 0.787 235 R N -1.706 118.777 120.500 -0.028 0.000 2.317 235 R HA 0.180 4.520 4.340 -0.001 0.000 0.208 235 R C 0.641 176.912 176.300 -0.048 0.000 0.914 235 R CA -0.588 55.486 56.100 -0.043 0.000 1.060 235 R CB -0.444 29.820 30.300 -0.060 0.000 1.015 235 R HN 0.188 nan 8.270 nan 0.000 0.498 236 I N 1.939 122.490 120.570 -0.032 0.000 2.775 236 I HA -0.145 4.025 4.170 -0.001 0.000 0.290 236 I C 0.636 176.763 176.117 0.017 0.000 1.203 236 I CA 0.126 61.419 61.300 -0.011 0.000 1.433 236 I CB 0.097 38.101 38.000 0.007 0.000 1.354 236 I HN 0.119 nan 8.210 nan 0.000 0.579 237 H N 9.267 128.305 119.070 -0.052 0.000 2.764 237 H HA 0.152 4.708 4.556 -0.001 0.000 0.341 237 H C -1.892 173.428 175.328 -0.013 0.000 1.072 237 H CA -1.566 54.468 56.048 -0.024 0.000 1.444 237 H CB 1.227 30.971 29.762 -0.029 0.000 1.458 237 H HN 0.453 nan 8.280 nan 0.000 0.572 238 P HA -0.186 nan 4.420 nan 0.000 0.217 238 P C 1.613 178.999 177.300 0.144 0.000 1.148 238 P CA 0.863 63.970 63.100 0.013 0.000 0.828 238 P CB 0.348 31.999 31.700 -0.081 0.000 0.783 239 V N -0.044 120.088 119.914 0.363 0.000 2.379 239 V HA -0.195 3.925 4.120 -0.001 0.000 0.245 239 V C 2.504 178.643 176.094 0.076 0.000 1.044 239 V CA 2.042 64.453 62.300 0.185 0.000 1.036 239 V CB -1.737 30.161 31.823 0.125 0.000 0.664 239 V HN 0.098 nan 8.190 nan 0.000 0.453 240 A N -0.427 122.437 122.820 0.073 0.000 1.908 240 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 240 A C 2.569 180.168 177.584 0.025 0.000 1.181 240 A CA 2.376 54.417 52.037 0.007 0.000 0.627 240 A CB -0.885 18.116 19.000 0.002 0.000 0.818 240 A HN 0.472 nan 8.150 nan 0.000 0.445 241 S N -0.598 115.133 115.700 0.051 0.000 2.359 241 S HA -0.224 4.245 4.470 -0.001 0.000 0.224 241 S C 2.142 176.760 174.600 0.030 0.000 1.035 241 S CA 1.989 60.213 58.200 0.039 0.000 1.018 241 S CB -0.335 62.886 63.200 0.034 0.000 0.876 241 S HN 0.621 nan 8.310 nan 0.000 0.448 242 K N 0.048 120.466 120.400 0.030 0.000 2.032 242 K HA -0.130 4.190 4.320 -0.001 0.000 0.209 242 K C 2.180 178.785 176.600 0.009 0.000 1.048 242 K CA 1.584 57.883 56.287 0.021 0.000 0.927 242 K CB -0.390 32.125 32.500 0.024 0.000 0.712 242 K HN 0.374 nan 8.250 nan 0.000 0.441 243 L N 1.670 122.891 121.223 -0.003 0.000 2.017 243 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 243 L C 2.031 178.863 176.870 -0.063 0.000 1.073 243 L CA 1.547 56.367 54.840 -0.033 0.000 0.745 243 L CB -0.480 41.544 42.059 -0.059 0.000 0.894 243 L HN 0.233 nan 8.230 nan 0.000 0.432 244 L N -0.887 120.307 121.223 -0.049 0.000 2.042 244 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 244 L C 2.783 179.674 176.870 0.035 0.000 1.076 244 L CA 0.932 55.751 54.840 -0.035 0.000 0.749 244 L CB -0.604 41.485 42.059 0.051 0.000 0.893 244 L HN 0.235 nan 8.230 nan 0.000 0.432 245 R N 0.066 120.592 120.500 0.043 0.000 2.075 245 R HA -0.071 4.268 4.340 -0.001 0.000 0.232 245 R C 2.206 178.531 176.300 0.041 0.000 1.126 245 R CA 1.231 57.365 56.100 0.058 0.000 0.963 245 R CB -0.808 29.517 30.300 0.043 0.000 0.858 245 R HN 0.392 nan 8.270 nan 0.000 0.435 246 L N 0.044 121.275 121.223 0.013 0.000 2.093 246 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 246 L C 2.525 179.385 176.870 -0.015 0.000 1.085 246 L CA 1.125 55.967 54.840 0.004 0.000 0.755 246 L CB -0.408 41.656 42.059 0.009 0.000 0.904 246 L HN 0.128 nan 8.230 nan 0.000 0.435 247 M N -0.806 118.769 119.600 -0.041 0.000 2.086 247 M HA -0.256 4.224 4.480 -0.001 0.000 0.261 247 M C 2.367 178.716 176.300 0.080 0.000 1.067 247 M CA 1.757 57.022 55.300 -0.058 0.000 1.116 247 M CB -0.364 32.061 32.600 -0.292 0.000 1.348 247 M HN 0.118 nan 8.290 nan 0.000 0.407 248 Q N 0.891 120.816 119.800 0.208 0.000 2.084 248 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 248 Q C 1.915 177.996 176.000 0.135 0.000 0.978 248 Q CA 1.847 57.849 55.803 0.333 0.000 0.844 248 Q CB -0.185 28.731 28.738 0.297 0.000 0.898 248 Q HN 0.407 nan 8.270 nan 0.000 0.426 249 K N -0.153 120.282 120.400 0.058 0.000 2.026 249 K HA -0.143 4.177 4.320 -0.001 0.000 0.208 249 K C 1.320 177.886 176.600 -0.057 0.000 1.048 249 K CA 1.482 57.777 56.287 0.013 0.000 0.929 249 K CB 0.025 32.534 32.500 0.015 0.000 0.713 249 K HN 0.064 nan 8.250 nan 0.000 0.439 250 K N 0.465 120.799 120.400 -0.111 0.000 2.374 250 K HA 0.052 4.372 4.320 -0.001 0.000 0.196 250 K C -0.606 175.770 176.600 -0.373 0.000 1.023 250 K CA 0.170 56.355 56.287 -0.171 0.000 1.103 250 K CB 0.529 32.965 32.500 -0.107 0.000 0.848 250 K HN 0.193 nan 8.250 nan 0.000 0.528 251 E N 1.146 120.956 120.200 -0.649 0.000 2.252 251 E HA -0.200 4.149 4.350 -0.001 0.000 0.218 251 E C -0.661 175.177 176.600 -1.269 0.000 1.253 251 E CA 0.558 55.978 56.400 -1.632 0.000 0.705 251 E CB -1.387 27.554 29.700 -1.265 0.000 1.172 251 E HN 0.161 nan 8.360 nan 0.000 0.369 252 T N 0.675 114.840 114.554 -0.647 0.000 2.971 252 T HA 0.400 4.750 4.350 -0.001 0.000 0.304 252 T C -0.544 174.199 174.700 0.073 0.000 1.038 252 T CA -0.634 61.382 62.100 -0.141 0.000 1.007 252 T CB 0.829 69.634 68.868 -0.105 0.000 1.055 252 T HN 0.263 nan 8.240 nan 0.000 0.451 253 N N 4.625 123.454 118.700 0.216 0.000 2.497 253 N HA 0.193 4.933 4.740 -0.001 0.000 0.284 253 N C -0.754 174.804 175.510 0.080 0.000 1.459 253 N CA -0.512 52.592 53.050 0.091 0.000 0.899 253 N CB 0.245 38.804 38.487 0.120 0.000 1.316 253 N HN 0.389 nan 8.380 nan 0.000 0.500 254 L N 0.795 122.055 121.223 0.060 0.000 2.282 254 L HA 0.502 4.842 4.340 -0.001 0.000 0.288 254 L C -0.773 176.091 176.870 -0.009 0.000 1.033 254 L CA -0.941 53.922 54.840 0.040 0.000 0.807 254 L CB 1.205 43.291 42.059 0.045 0.000 1.209 254 L HN 0.309 nan 8.230 nan 0.000 0.423 255 C N 6.803 126.097 119.300 -0.010 0.000 2.264 255 C HA 0.556 5.015 4.460 -0.001 0.000 0.324 255 C C -0.100 174.849 174.990 -0.068 0.000 1.267 255 C CA -1.049 57.956 59.018 -0.022 0.000 1.618 255 C CB -0.196 27.568 27.740 0.039 0.000 2.278 255 C HN 0.863 nan 8.230 nan 0.000 0.499 256 L N 5.971 127.122 121.223 -0.120 0.000 2.360 256 L HA 0.369 4.709 4.340 -0.001 0.000 0.276 256 L C 0.534 177.323 176.870 -0.134 0.000 1.121 256 L CA 0.948 55.699 54.840 -0.149 0.000 0.845 256 L CB 1.283 43.224 42.059 -0.196 0.000 1.143 256 L HN 0.761 nan 8.230 nan 0.000 0.452 257 S N 4.619 120.244 115.700 -0.127 0.000 2.464 257 S HA 0.597 5.067 4.470 -0.001 0.000 0.313 257 S C 0.266 174.802 174.600 -0.107 0.000 1.078 257 S CA -0.445 57.679 58.200 -0.127 0.000 1.096 257 S CB -0.029 63.112 63.200 -0.097 0.000 1.032 257 S HN 0.863 nan 8.310 nan 0.000 0.498 258 A N 4.485 127.237 122.820 -0.114 0.000 3.056 258 A HA 0.274 4.593 4.320 -0.001 0.000 0.274 258 A C -0.094 177.461 177.584 -0.048 0.000 1.661 258 A CA -0.488 51.499 52.037 -0.084 0.000 1.363 258 A CB -0.272 18.675 19.000 -0.089 0.000 1.139 258 A HN 0.716 nan 8.150 nan 0.000 0.598 259 D N 1.950 122.335 120.400 -0.024 0.000 2.713 259 D HA 0.282 4.922 4.640 -0.001 0.000 0.229 259 D C 0.333 176.637 176.300 0.007 0.000 1.136 259 D CA 0.364 54.377 54.000 0.022 0.000 1.010 259 D CB 0.448 41.277 40.800 0.049 0.000 1.084 259 D HN 0.380 nan 8.370 nan 0.000 0.495 260 V N -2.222 117.692 119.914 0.001 0.000 3.019 260 V HA 0.534 4.654 4.120 -0.001 0.000 0.317 260 V C 0.997 177.095 176.094 0.006 0.000 1.094 260 V CA -0.741 61.558 62.300 -0.002 0.000 1.000 260 V CB 2.069 33.886 31.823 -0.010 0.000 1.060 260 V HN -0.017 nan 8.190 nan 0.000 0.443 261 S N 1.355 117.059 115.700 0.007 0.000 2.503 261 S HA 0.460 4.930 4.470 -0.001 0.000 0.215 261 S C 0.232 174.846 174.600 0.023 0.000 1.003 261 S CA 0.082 58.291 58.200 0.016 0.000 0.910 261 S CB -0.378 62.830 63.200 0.012 0.000 0.790 261 S HN 0.556 nan 8.310 nan 0.000 0.514 262 L N 0.222 121.453 121.223 0.014 0.000 2.386 262 L HA 0.539 4.879 4.340 -0.001 0.000 0.271 262 L C 1.060 177.932 176.870 0.004 0.000 0.993 262 L CA -0.702 54.145 54.840 0.012 0.000 0.819 262 L CB 1.567 43.629 42.059 0.006 0.000 1.294 262 L HN 0.049 nan 8.230 nan 0.000 0.414 263 A N 2.677 125.497 122.820 -0.000 0.000 1.940 263 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 263 A C 2.206 179.777 177.584 -0.022 0.000 1.176 263 A CA 1.510 53.535 52.037 -0.021 0.000 0.631 263 A CB -0.373 18.602 19.000 -0.043 0.000 0.814 263 A HN 0.873 nan 8.150 nan 0.000 0.446 264 R N -0.446 120.045 120.500 -0.016 0.000 2.096 264 R HA -0.198 4.142 4.340 -0.001 0.000 0.240 264 R C 2.191 178.485 176.300 -0.010 0.000 1.139 264 R CA 1.931 58.024 56.100 -0.012 0.000 0.952 264 R CB -0.397 29.897 30.300 -0.009 0.000 0.854 264 R HN 0.718 nan 8.270 nan 0.000 0.436 265 E N 0.371 120.565 120.200 -0.010 0.000 2.077 265 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 265 E C 1.993 178.583 176.600 -0.016 0.000 0.989 265 E CA 1.078 57.471 56.400 -0.012 0.000 0.800 265 E CB -0.159 29.534 29.700 -0.011 0.000 0.746 265 E HN 0.117 nan 8.360 nan 0.000 0.452 266 L N 1.051 122.264 121.223 -0.016 0.000 2.017 266 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 266 L C 2.050 178.915 176.870 -0.009 0.000 1.073 266 L CA 1.656 56.484 54.840 -0.020 0.000 0.745 266 L CB -0.368 41.677 42.059 -0.023 0.000 0.894 266 L HN 0.102 nan 8.230 nan 0.000 0.432 267 L N -1.096 120.126 121.223 -0.003 0.000 2.093 267 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 267 L C 2.648 179.535 176.870 0.028 0.000 1.085 267 L CA 1.123 55.975 54.840 0.020 0.000 0.755 267 L CB -0.637 41.425 42.059 0.005 0.000 0.904 267 L HN 0.400 nan 8.230 nan 0.000 0.435 268 Q N 0.015 119.820 119.800 0.009 0.000 2.084 268 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 268 Q C 2.407 178.401 176.000 -0.010 0.000 0.978 268 Q CA 1.288 57.093 55.803 0.004 0.000 0.844 268 Q CB -0.148 28.587 28.738 -0.004 0.000 0.898 268 Q HN 0.515 nan 8.270 nan 0.000 0.426 269 L N 0.176 121.384 121.223 -0.026 0.000 2.012 269 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 269 L C 2.559 179.385 176.870 -0.075 0.000 1.073 269 L CA 1.128 55.934 54.840 -0.057 0.000 0.748 269 L CB -0.657 41.360 42.059 -0.071 0.000 0.891 269 L HN 0.223 nan 8.230 nan 0.000 0.431 270 A N -0.303 122.498 122.820 -0.032 0.000 1.883 270 A HA -0.304 4.015 4.320 -0.001 0.000 0.217 270 A C 1.998 179.649 177.584 0.113 0.000 1.186 270 A CA 2.305 54.359 52.037 0.029 0.000 0.624 270 A CB -0.661 18.462 19.000 0.205 0.000 0.822 270 A HN 0.439 nan 8.150 nan 0.000 0.444 271 D N -0.578 119.888 120.400 0.111 0.000 2.097 271 D HA 0.030 4.670 4.640 -0.001 0.000 0.197 271 D C 2.092 178.334 176.300 -0.097 0.000 0.984 271 D CA 1.609 55.686 54.000 0.129 0.000 0.826 271 D CB -0.234 40.654 40.800 0.147 0.000 0.973 271 D HN 0.316 nan 8.370 nan 0.000 0.460 272 A N -0.431 122.344 122.820 -0.076 0.000 1.930 272 A HA 0.000 4.320 4.320 -0.001 0.000 0.215 272 A C 1.883 179.376 177.584 -0.151 0.000 1.176 272 A CA 0.805 52.782 52.037 -0.100 0.000 0.632 272 A CB -0.282 18.684 19.000 -0.056 0.000 0.819 272 A HN 0.286 nan 8.150 nan 0.000 0.445 273 L N -0.610 120.516 121.223 -0.161 0.000 2.554 273 L HA 0.216 4.555 4.340 -0.001 0.000 0.225 273 L C 2.457 179.195 176.870 -0.220 0.000 1.104 273 L CA 0.872 55.609 54.840 -0.170 0.000 0.866 273 L CB -1.005 40.961 42.059 -0.155 0.000 1.047 273 L HN 0.354 nan 8.230 nan 0.000 0.468 274 G N 1.329 109.973 108.800 -0.260 0.000 2.513 274 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.219 274 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.219 274 G C -0.648 174.244 174.900 -0.013 0.000 1.160 274 G CA 0.873 45.904 45.100 -0.115 0.000 0.767 274 G HN 0.316 nan 8.290 nan 0.000 0.571 275 P HA 0.037 nan 4.420 nan 0.000 0.222 275 P C 1.713 178.989 177.300 -0.041 0.000 1.147 275 P CA 1.187 64.266 63.100 -0.034 0.000 0.790 275 P CB 0.120 31.783 31.700 -0.061 0.000 0.780 276 S N -0.656 115.000 115.700 -0.072 0.000 2.548 276 S HA 0.146 4.615 4.470 -0.001 0.000 0.215 276 S C 1.043 175.606 174.600 -0.061 0.000 0.976 276 S CA -0.138 58.023 58.200 -0.065 0.000 0.908 276 S CB -0.567 62.597 63.200 -0.059 0.000 0.781 276 S HN 0.216 nan 8.310 nan 0.000 0.519 277 I N -1.655 118.874 120.570 -0.069 0.000 2.740 277 I HA 0.476 4.646 4.170 -0.001 0.000 0.303 277 I C 0.902 177.015 176.117 -0.006 0.000 1.044 277 I CA -1.242 60.011 61.300 -0.078 0.000 1.064 277 I CB 1.736 39.619 38.000 -0.195 0.000 1.249 277 I HN 0.109 nan 8.210 nan 0.000 0.433 278 C N 2.965 122.264 119.300 -0.002 0.000 2.735 278 C HA 0.526 4.985 4.460 -0.001 0.000 0.271 278 C C 0.465 175.520 174.990 0.109 0.000 1.281 278 C CA -0.284 58.759 59.018 0.041 0.000 1.719 278 C CB -0.530 27.193 27.740 -0.030 0.000 2.024 278 C HN 0.867 nan 8.230 nan 0.000 0.566 279 M N 0.676 120.312 119.600 0.060 0.000 2.426 279 M HA 0.523 5.003 4.480 -0.001 0.000 0.289 279 M C -2.455 173.819 176.300 -0.044 0.000 1.168 279 M CA -0.574 54.788 55.300 0.104 0.000 0.933 279 M CB 1.967 34.624 32.600 0.095 0.000 1.750 279 M HN 0.272 nan 8.290 nan 0.000 0.494 280 L N 4.126 125.349 121.223 0.000 0.000 2.333 280 L HA 0.603 4.943 4.340 -0.001 0.000 0.280 280 L C -1.158 175.727 176.870 0.025 0.000 1.004 280 L CA -0.391 54.381 54.840 -0.112 0.000 0.820 280 L CB 1.414 43.304 42.059 -0.283 0.000 1.247 280 L HN 0.760 nan 8.230 nan 0.000 0.416 281 K N 3.472 123.828 120.400 -0.073 0.000 2.213 281 K HA 0.470 4.790 4.320 -0.001 0.000 0.270 281 K C -0.643 175.798 176.600 -0.265 0.000 1.002 281 K CA -0.450 55.705 56.287 -0.220 0.000 0.868 281 K CB 1.119 33.416 32.500 -0.339 0.000 1.093 281 K HN 0.705 nan 8.250 nan 0.000 0.454 282 T N 0.520 114.917 114.554 -0.263 0.000 2.925 282 T HA 0.323 4.673 4.350 -0.001 0.000 0.285 282 T C -0.314 174.186 174.700 -0.333 0.000 1.021 282 T CA -0.805 61.187 62.100 -0.180 0.000 1.042 282 T CB 1.163 70.040 68.868 0.015 0.000 1.037 282 T HN 0.527 nan 8.240 nan 0.000 0.481 283 H N 2.597 121.583 119.070 -0.139 0.000 2.530 283 H HA 0.292 4.847 4.556 -0.001 0.000 0.246 283 H C 1.368 176.585 175.328 -0.185 0.000 1.346 283 H CA -0.547 55.398 56.048 -0.172 0.000 1.424 283 H CB 1.030 30.703 29.762 -0.148 0.000 1.445 283 H HN 0.635 nan 8.280 nan 0.000 0.511 284 V N -0.285 119.537 119.914 -0.153 0.000 2.867 284 V HA -0.156 3.963 4.120 -0.001 0.000 0.260 284 V C 1.706 177.502 176.094 -0.497 0.000 1.099 284 V CA 1.799 63.906 62.300 -0.322 0.000 1.122 284 V CB -0.096 31.447 31.823 -0.467 0.000 0.708 284 V HN 0.495 nan 8.190 nan 0.000 0.490 285 D N 1.863 121.986 120.400 -0.461 0.000 2.378 285 D HA -0.117 4.522 4.640 -0.001 0.000 0.227 285 D C 1.665 177.955 176.300 -0.018 0.000 1.012 285 D CA 1.258 55.153 54.000 -0.174 0.000 0.905 285 D CB -0.283 40.481 40.800 -0.060 0.000 0.895 285 D HN 0.752 nan 8.370 nan 0.000 0.532 286 I N -2.951 117.598 120.570 -0.037 0.000 3.956 286 I HA 0.227 4.396 4.170 -0.001 0.000 0.333 286 I C 0.134 176.271 176.117 0.033 0.000 1.302 286 I CA -0.557 60.741 61.300 -0.004 0.000 1.122 286 I CB 0.126 38.105 38.000 -0.035 0.000 1.013 286 I HN -0.235 nan 8.210 nan 0.000 0.405 287 L N 2.939 124.195 121.223 0.055 0.000 2.407 287 L HA 0.199 4.538 4.340 -0.001 0.000 0.282 287 L C 1.390 178.343 176.870 0.138 0.000 1.110 287 L CA 0.475 55.374 54.840 0.097 0.000 0.863 287 L CB -0.386 41.758 42.059 0.142 0.000 1.207 287 L HN 0.241 nan 8.230 nan 0.000 0.454 288 N N 1.861 120.616 118.700 0.093 0.000 2.149 288 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 288 N C -0.086 175.489 175.510 0.109 0.000 1.019 288 N CA 1.560 54.663 53.050 0.088 0.000 0.857 288 N CB 0.361 38.879 38.487 0.053 0.000 0.997 288 N HN 0.771 nan 8.380 nan 0.000 0.426 289 D N -0.908 119.556 120.400 0.106 0.000 2.772 289 D HA 0.007 4.647 4.640 -0.001 0.000 0.272 289 D C -0.133 176.227 176.300 0.101 0.000 1.314 289 D CA -0.656 53.396 54.000 0.087 0.000 0.835 289 D CB -1.306 39.515 40.800 0.035 0.000 1.080 289 D HN 0.072 nan 8.370 nan 0.000 0.482 290 F N 2.749 122.734 119.950 0.058 0.000 2.629 290 F HA 0.274 4.800 4.527 -0.001 0.000 0.377 290 F C 0.401 176.236 175.800 0.059 0.000 1.101 290 F CA 0.544 58.587 58.000 0.072 0.000 1.301 290 F CB 0.624 39.754 39.000 0.216 0.000 1.062 290 F HN 0.111 nan 8.300 nan 0.000 0.583 291 T N 3.656 117.677 114.554 -0.888 0.000 2.864 291 T HA 0.370 4.720 4.350 -0.001 0.000 0.299 291 T C 0.606 174.627 174.700 -1.132 0.000 1.166 291 T CA -0.964 60.667 62.100 -0.782 0.000 1.007 291 T CB 1.160 69.843 68.868 -0.309 0.000 1.219 291 T HN 0.636 nan 8.240 nan 0.000 0.506 292 L N 0.400 121.281 121.223 -0.570 0.000 2.191 292 L HA 0.012 4.351 4.340 -0.001 0.000 0.212 292 L C 2.342 179.050 176.870 -0.270 0.000 1.103 292 L CA 1.551 56.200 54.840 -0.318 0.000 0.769 292 L CB -0.513 41.542 42.059 -0.006 0.000 0.908 292 L HN 0.828 nan 8.230 nan 0.000 0.438 293 D N -0.404 119.853 120.400 -0.238 0.000 2.144 293 D HA -0.154 4.486 4.640 -0.001 0.000 0.199 293 D C 2.146 178.325 176.300 -0.203 0.000 0.984 293 D CA 0.829 54.727 54.000 -0.170 0.000 0.834 293 D CB 0.238 40.963 40.800 -0.125 0.000 0.955 293 D HN 0.011 nan 8.370 nan 0.000 0.465 294 V N 0.487 120.225 119.914 -0.294 0.000 2.343 294 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 294 V C 2.377 178.301 176.094 -0.284 0.000 1.051 294 V CA 1.250 63.388 62.300 -0.269 0.000 1.036 294 V CB -0.411 31.230 31.823 -0.304 0.000 0.654 294 V HN 0.349 nan 8.190 nan 0.000 0.451 295 M N -0.143 119.208 119.600 -0.415 0.000 2.159 295 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 295 M C 2.191 178.378 176.300 -0.190 0.000 1.063 295 M CA 1.743 56.785 55.300 -0.430 0.000 1.110 295 M CB -1.210 30.921 32.600 -0.780 0.000 1.374 295 M HN 0.305 nan 8.290 nan 0.000 0.411 296 K N 1.014 121.333 120.400 -0.136 0.000 2.032 296 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 296 K C 1.752 178.317 176.600 -0.057 0.000 1.048 296 K CA 1.664 57.916 56.287 -0.059 0.000 0.927 296 K CB -0.125 32.344 32.500 -0.052 0.000 0.712 296 K HN 0.408 nan 8.250 nan 0.000 0.441 297 E N -0.173 119.981 120.200 -0.077 0.000 2.110 297 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 297 E C 1.913 178.494 176.600 -0.032 0.000 0.988 297 E CA 1.106 57.474 56.400 -0.053 0.000 0.804 297 E CB -0.165 29.500 29.700 -0.058 0.000 0.745 297 E HN 0.195 nan 8.360 nan 0.000 0.458 298 L N 1.170 122.368 121.223 -0.041 0.000 2.046 298 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 298 L C 2.044 178.925 176.870 0.017 0.000 1.077 298 L CA 1.490 56.340 54.840 0.016 0.000 0.747 298 L CB -0.255 41.798 42.059 -0.010 0.000 0.896 298 L HN 0.100 nan 8.230 nan 0.000 0.432 299 I N -1.058 119.511 120.570 -0.002 0.000 2.208 299 I HA -0.328 3.842 4.170 -0.001 0.000 0.245 299 I C 2.207 178.278 176.117 -0.077 0.000 1.097 299 I CA 1.726 63.018 61.300 -0.012 0.000 1.363 299 I CB -0.704 37.319 38.000 0.039 0.000 1.051 299 I HN 0.276 nan 8.210 nan 0.000 0.413 300 T N 1.291 115.808 114.554 -0.062 0.000 2.720 300 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 300 T C 1.932 176.555 174.700 -0.128 0.000 1.037 300 T CA 1.300 63.350 62.100 -0.084 0.000 1.144 300 T CB -0.316 68.516 68.868 -0.060 0.000 0.864 300 T HN 0.250 nan 8.240 nan 0.000 0.444 301 L N 0.669 121.840 121.223 -0.087 0.000 2.083 301 L HA -0.070 4.270 4.340 -0.001 0.000 0.209 301 L C 3.033 179.737 176.870 -0.276 0.000 1.083 301 L CA 1.121 55.930 54.840 -0.052 0.000 0.752 301 L CB -0.661 41.504 42.059 0.176 0.000 0.899 301 L HN 0.240 nan 8.230 nan 0.000 0.433 302 A N 0.243 122.722 122.820 -0.569 0.000 1.933 302 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 302 A C 2.320 179.509 177.584 -0.658 0.000 1.175 302 A CA 1.716 52.979 52.037 -1.290 0.000 0.628 302 A CB -0.284 18.228 19.000 -0.812 0.000 0.814 302 A HN 0.337 nan 8.150 nan 0.000 0.444 303 K N -0.865 119.327 120.400 -0.348 0.000 2.031 303 K HA -0.086 4.234 4.320 -0.001 0.000 0.205 303 K C 2.044 178.522 176.600 -0.203 0.000 1.049 303 K CA 1.394 57.552 56.287 -0.215 0.000 0.939 303 K CB -0.453 31.963 32.500 -0.139 0.000 0.717 303 K HN 0.538 nan 8.250 nan 0.000 0.438 304 C N 0.370 119.521 119.300 -0.247 0.000 2.425 304 C HA -0.077 4.383 4.460 -0.001 0.000 0.277 304 C C 2.177 176.978 174.990 -0.315 0.000 1.280 304 C CA 0.490 59.327 59.018 -0.303 0.000 1.744 304 C CB -0.896 26.595 27.740 -0.416 0.000 1.989 304 C HN 0.443 nan 8.230 nan 0.000 0.491 305 H N -0.152 118.881 119.070 -0.063 0.000 2.586 305 H HA 0.139 4.694 4.556 -0.001 0.000 0.273 305 H C 0.087 175.446 175.328 0.053 0.000 0.997 305 H CA 0.275 56.352 56.048 0.047 0.000 1.177 305 H CB -0.179 29.717 29.762 0.223 0.000 1.471 305 H HN 0.612 nan 8.280 nan 0.000 0.538 306 E N 0.279 120.475 120.200 -0.008 0.000 2.484 306 E HA -0.180 4.169 4.350 -0.001 0.000 0.181 306 E C -1.061 175.604 176.600 0.109 0.000 1.458 306 E CA 0.336 56.731 56.400 -0.009 0.000 0.667 306 E CB -1.970 27.749 29.700 0.032 0.000 1.125 306 E HN 0.367 nan 8.360 nan 0.000 0.384 307 F N -1.442 118.537 119.950 0.047 0.000 2.645 307 F HA 0.710 5.236 4.527 -0.001 0.000 0.310 307 F C -0.956 174.873 175.800 0.049 0.000 1.102 307 F CA -1.510 56.513 58.000 0.038 0.000 0.952 307 F CB 1.102 40.126 39.000 0.040 0.000 1.326 307 F HN -0.057 nan 8.300 nan 0.000 0.456 308 L N 2.454 123.859 121.223 0.303 0.000 2.375 308 L HA 0.577 4.917 4.340 -0.001 0.000 0.268 308 L C -0.507 176.578 176.870 0.359 0.000 1.058 308 L CA -1.053 53.920 54.840 0.222 0.000 0.803 308 L CB 1.877 44.013 42.059 0.128 0.000 1.212 308 L HN 0.624 nan 8.230 nan 0.000 0.451 309 I N 1.832 122.586 120.570 0.306 0.000 2.339 309 I HA 0.246 4.416 4.170 -0.001 0.000 0.290 309 I C -0.957 175.374 176.117 0.357 0.000 0.994 309 I CA -0.303 61.216 61.300 0.366 0.000 1.191 309 I CB 1.667 39.909 38.000 0.402 0.000 1.343 309 I HN 0.288 nan 8.210 nan 0.000 0.458 310 F N 7.072 127.102 119.950 0.132 0.000 2.445 310 F HA 0.461 4.988 4.527 -0.001 0.000 0.348 310 F C -0.210 175.611 175.800 0.034 0.000 1.125 310 F CA -1.462 56.563 58.000 0.042 0.000 0.983 310 F CB 1.134 40.126 39.000 -0.014 0.000 1.198 310 F HN 0.391 nan 8.300 nan 0.000 0.436 311 E N 3.966 124.244 120.200 0.131 0.000 2.130 311 E HA 0.148 4.498 4.350 -0.001 0.000 0.284 311 E C -0.873 175.504 176.600 -0.372 0.000 1.018 311 E CA -0.066 56.265 56.400 -0.115 0.000 0.817 311 E CB 0.630 30.314 29.700 -0.027 0.000 1.078 311 E HN 0.486 nan 8.360 nan 0.000 0.396 312 D N 3.978 123.960 120.400 -0.697 0.000 2.845 312 D HA 0.061 4.700 4.640 -0.001 0.000 0.235 312 D C 0.715 176.835 176.300 -0.300 0.000 1.158 312 D CA -0.103 53.474 54.000 -0.704 0.000 0.990 312 D CB -0.006 40.190 40.800 -1.007 0.000 1.094 312 D HN 0.362 nan 8.370 nan 0.000 0.486 313 R N 1.714 122.027 120.500 -0.311 0.000 2.193 313 R HA 0.059 4.398 4.340 -0.001 0.000 0.213 313 R C 0.376 176.427 176.300 -0.415 0.000 1.055 313 R CA 0.537 56.372 56.100 -0.441 0.000 0.995 313 R CB -0.225 29.549 30.300 -0.877 0.000 0.893 313 R HN 0.110 nan 8.270 nan 0.000 0.459 314 K N 0.528 120.750 120.400 -0.297 0.000 3.257 314 K HA -0.190 4.130 4.320 -0.001 0.000 0.270 314 K C -1.007 175.533 176.600 -0.099 0.000 0.984 314 K CA 0.449 56.624 56.287 -0.187 0.000 0.739 314 K CB -2.016 30.419 32.500 -0.107 0.000 1.351 314 K HN 0.095 nan 8.250 nan 0.000 0.463 315 F N 0.713 120.653 119.950 -0.017 0.000 2.623 315 F HA -0.019 4.508 4.527 -0.000 0.000 0.383 315 F C 1.361 177.197 175.800 0.061 0.000 1.077 315 F CA 1.062 59.066 58.000 0.006 0.000 1.268 315 F CB 0.605 39.574 39.000 -0.052 0.000 1.053 315 F HN 0.365 nan 8.300 nan 0.000 0.571 316 A N 2.092 125.066 122.820 0.257 0.000 2.816 316 A HA 0.275 4.594 4.320 -0.001 0.000 0.208 316 A C -0.606 177.062 177.584 0.139 0.000 0.896 316 A CA -0.408 51.752 52.037 0.206 0.000 1.183 316 A CB -0.227 18.912 19.000 0.232 0.000 1.249 316 A HN 0.599 nan 8.150 nan 0.000 0.484 317 D N -0.093 120.386 120.400 0.132 0.000 2.614 317 D HA 0.505 5.144 4.640 -0.001 0.000 0.264 317 D C 0.323 176.663 176.300 0.066 0.000 1.092 317 D CA -0.398 53.657 54.000 0.092 0.000 1.071 317 D CB 1.688 42.548 40.800 0.101 0.000 1.443 317 D HN 0.456 nan 8.370 nan 0.000 0.528 318 I N -1.257 119.342 120.570 0.047 0.000 2.892 318 I HA 0.288 4.457 4.170 -0.001 0.000 0.287 318 I C 1.510 177.638 176.117 0.019 0.000 1.205 318 I CA -0.170 61.148 61.300 0.029 0.000 1.409 318 I CB 0.443 38.457 38.000 0.024 0.000 1.367 318 I HN 0.398 nan 8.210 nan 0.000 0.597 319 G N 3.507 112.308 108.800 0.001 0.000 2.513 319 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.219 319 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.219 319 G C 1.349 176.239 174.900 -0.017 0.000 1.160 319 G CA 1.206 46.294 45.100 -0.019 0.000 0.767 319 G HN 0.944 nan 8.290 nan 0.000 0.571 320 N N -0.069 118.629 118.700 -0.004 0.000 2.166 320 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 320 N C 2.099 177.614 175.510 0.008 0.000 1.019 320 N CA 1.767 54.816 53.050 -0.002 0.000 0.856 320 N CB -0.089 38.400 38.487 0.003 0.000 0.993 320 N HN 0.280 nan 8.380 nan 0.000 0.426 321 T N 0.798 115.365 114.554 0.021 0.000 2.809 321 T HA -0.066 4.283 4.350 -0.001 0.000 0.260 321 T C 2.069 176.802 174.700 0.055 0.000 1.039 321 T CA 1.399 63.524 62.100 0.042 0.000 1.141 321 T CB -0.297 68.604 68.868 0.055 0.000 0.869 321 T HN 0.306 nan 8.240 nan 0.000 0.437 322 V N 0.604 120.540 119.914 0.037 0.000 2.490 322 V HA -0.079 4.040 4.120 -0.001 0.000 0.250 322 V C 2.269 178.305 176.094 -0.096 0.000 1.061 322 V CA 1.667 63.965 62.300 -0.002 0.000 1.064 322 V CB -0.803 30.977 31.823 -0.072 0.000 0.670 322 V HN 0.309 nan 8.190 nan 0.000 0.461 323 K N 0.647 121.011 120.400 -0.059 0.000 2.044 323 K HA -0.208 4.111 4.320 -0.001 0.000 0.210 323 K C 2.315 178.919 176.600 0.006 0.000 1.049 323 K CA 2.202 58.467 56.287 -0.037 0.000 0.927 323 K CB -0.175 32.302 32.500 -0.038 0.000 0.713 323 K HN 0.572 nan 8.250 nan 0.000 0.443 324 K N 0.037 120.454 120.400 0.028 0.000 2.103 324 K HA -0.123 4.197 4.320 -0.001 0.000 0.204 324 K C 2.202 178.866 176.600 0.107 0.000 1.052 324 K CA 1.267 57.584 56.287 0.049 0.000 0.945 324 K CB 0.014 32.540 32.500 0.043 0.000 0.722 324 K HN 0.239 nan 8.250 nan 0.000 0.443 325 Q N -0.488 119.413 119.800 0.168 0.000 2.224 325 Q HA -0.175 4.164 4.340 -0.001 0.000 0.203 325 Q C 1.675 177.951 176.000 0.460 0.000 0.970 325 Q CA 1.183 57.174 55.803 0.313 0.000 0.865 325 Q CB -0.049 28.948 28.738 0.430 0.000 0.922 325 Q HN 0.323 nan 8.270 nan 0.000 0.445 326 Y N 0.894 121.256 120.300 0.104 0.000 2.301 326 Y HA -0.016 4.534 4.550 -0.001 0.000 0.295 326 Y C 1.901 177.822 175.900 0.036 0.000 1.119 326 Y CA 1.149 59.272 58.100 0.038 0.000 1.162 326 Y CB 0.143 38.376 38.460 -0.378 0.000 1.046 326 Y HN 0.024 nan 8.280 nan 0.000 0.538 327 E N -0.410 119.794 120.200 0.007 0.000 2.190 327 E HA 0.148 4.497 4.350 -0.001 0.000 0.191 327 E C 1.196 177.802 176.600 0.010 0.000 0.978 327 E CA 0.563 56.904 56.400 -0.097 0.000 0.839 327 E CB -0.094 29.541 29.700 -0.108 0.000 0.787 327 E HN 0.443 nan 8.360 nan 0.000 0.473 328 G N -0.799 108.042 108.800 0.067 0.000 2.990 328 G HA2 0.515 4.475 3.960 -0.001 0.000 0.208 328 G HA3 0.515 4.475 3.960 -0.001 0.000 0.208 328 G C 0.260 175.207 174.900 0.079 0.000 1.334 328 G CA -0.213 44.925 45.100 0.063 0.000 1.024 328 G HN 0.455 nan 8.290 nan 0.000 0.574 329 G N -0.804 108.018 108.800 0.036 0.000 2.645 329 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.246 329 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.246 329 G C 1.169 176.047 174.900 -0.036 0.000 1.322 329 G CA 0.851 45.939 45.100 -0.020 0.000 0.898 329 G HN 1.628 nan 8.290 nan 0.000 0.573 330 I N -3.210 117.248 120.570 -0.187 0.000 2.617 330 I HA 0.185 4.355 4.170 -0.001 0.000 0.256 330 I C 2.333 178.448 176.117 -0.002 0.000 1.167 330 I CA 1.655 62.862 61.300 -0.155 0.000 1.469 330 I CB -0.346 37.471 38.000 -0.306 0.000 1.098 330 I HN 0.277 nan 8.210 nan 0.000 0.436 331 F N 1.837 121.814 119.950 0.045 0.000 2.293 331 F HA 0.144 4.670 4.527 -0.001 0.000 0.297 331 F C 1.041 177.103 175.800 0.436 0.000 1.089 331 F CA -0.102 57.925 58.000 0.046 0.000 1.377 331 F CB -0.533 38.417 39.000 -0.084 0.000 1.051 331 F HN -0.023 nan 8.300 nan 0.000 0.511 332 K N 0.727 121.381 120.400 0.423 0.000 3.156 332 K HA -0.239 4.081 4.320 -0.001 0.000 0.266 332 K C 1.024 177.736 176.600 0.187 0.000 0.966 332 K CA 0.377 56.842 56.287 0.296 0.000 0.719 332 K CB -2.366 30.324 32.500 0.318 0.000 1.333 332 K HN 0.386 nan 8.250 nan 0.000 0.468 333 I N -0.052 120.574 120.570 0.093 0.000 2.194 333 I HA -0.342 3.828 4.170 -0.001 0.000 0.246 333 I C 2.393 178.138 176.117 -0.620 0.000 1.093 333 I CA 1.849 62.904 61.300 -0.408 0.000 1.355 333 I CB -0.221 37.780 38.000 0.001 0.000 1.046 333 I HN 0.487 nan 8.210 nan 0.000 0.413 334 A N 0.526 123.122 122.820 -0.374 0.000 2.024 334 A HA -0.242 4.077 4.320 -0.001 0.000 0.220 334 A C 2.421 179.834 177.584 -0.286 0.000 1.164 334 A CA 2.163 53.877 52.037 -0.538 0.000 0.643 334 A CB -0.792 17.652 19.000 -0.926 0.000 0.806 334 A HN 0.567 nan 8.150 nan 0.000 0.451 335 S N -1.321 114.276 115.700 -0.172 0.000 2.515 335 S HA -0.067 4.402 4.470 -0.001 0.000 0.231 335 S C 1.487 176.176 174.600 0.150 0.000 0.987 335 S CA 0.854 59.065 58.200 0.017 0.000 0.936 335 S CB -0.541 62.738 63.200 0.131 0.000 0.766 335 S HN 0.990 nan 8.310 nan 0.000 0.528 336 W N -0.091 121.278 121.300 0.114 0.000 2.701 336 W HA 0.616 5.275 4.660 -0.000 0.000 0.254 336 W C 0.123 176.726 176.519 0.140 0.000 1.017 336 W CA -0.221 57.196 57.345 0.120 0.000 1.326 336 W CB -0.136 29.404 29.460 0.133 0.000 0.881 336 W HN 0.297 nan 8.180 nan 0.000 0.647 337 A N 2.978 125.670 122.820 -0.212 0.000 2.362 337 A HA 0.238 4.558 4.320 -0.001 0.000 0.276 337 A C 1.008 178.648 177.584 0.093 0.000 1.153 337 A CA 0.068 52.077 52.037 -0.046 0.000 0.813 337 A CB 0.472 19.265 19.000 -0.345 0.000 1.081 337 A HN 0.137 nan 8.150 nan 0.000 0.507 338 D N 1.593 122.089 120.400 0.160 0.000 2.117 338 D HA -0.027 4.613 4.640 -0.001 0.000 0.198 338 D C 0.310 176.663 176.300 0.088 0.000 0.982 338 D CA 1.479 55.555 54.000 0.127 0.000 0.828 338 D CB 0.071 40.942 40.800 0.118 0.000 0.967 338 D HN 0.503 nan 8.370 nan 0.000 0.464 339 L N 0.548 121.826 121.223 0.092 0.000 2.381 339 L HA 0.404 4.743 4.340 -0.001 0.000 0.268 339 L C -0.170 176.791 176.870 0.153 0.000 0.997 339 L CA -0.928 53.910 54.840 -0.004 0.000 0.818 339 L CB 2.668 44.606 42.059 -0.202 0.000 1.310 339 L HN -0.207 nan 8.230 nan 0.000 0.416 340 V N -0.943 118.998 119.914 0.046 0.000 3.155 340 V HA 0.759 4.879 4.120 -0.001 0.000 0.313 340 V C -1.156 174.975 176.094 0.061 0.000 1.162 340 V CA -0.700 61.696 62.300 0.160 0.000 1.048 340 V CB 2.090 33.984 31.823 0.118 0.000 1.092 340 V HN 0.901 nan 8.190 nan 0.000 0.447 341 N N 0.275 119.079 118.700 0.173 0.000 2.405 341 N HA 0.876 5.616 4.740 -0.001 0.000 0.285 341 N C -0.868 174.677 175.510 0.057 0.000 1.262 341 N CA -0.215 52.866 53.050 0.052 0.000 0.773 341 N CB 2.098 40.667 38.487 0.136 0.000 1.490 341 N HN 1.468 nan 8.380 nan 0.000 0.486 342 A N -0.062 122.752 122.820 -0.011 0.000 2.486 342 A HA 0.502 4.822 4.320 -0.001 0.000 0.300 342 A C -1.208 176.368 177.584 -0.013 0.000 1.048 342 A CA -0.704 51.356 52.037 0.039 0.000 0.696 342 A CB 0.918 19.958 19.000 0.066 0.000 1.278 342 A HN 0.731 nan 8.150 nan 0.000 0.405 343 H N 1.164 120.295 119.070 0.100 0.000 2.629 343 H HA 0.259 4.814 4.556 -0.001 0.000 0.357 343 H C 1.343 176.721 175.328 0.083 0.000 1.121 343 H CA 0.930 57.049 56.048 0.119 0.000 1.406 343 H CB 1.741 31.583 29.762 0.132 0.000 1.456 343 H HN 0.617 nan 8.280 nan 0.000 0.579 344 V N 0.950 120.994 119.914 0.215 0.000 3.647 344 V HA -0.005 4.115 4.120 -0.001 0.000 0.279 344 V C 2.037 178.114 176.094 -0.028 0.000 1.314 344 V CA 0.362 62.672 62.300 0.017 0.000 1.125 344 V CB -0.404 31.343 31.823 -0.126 0.000 0.907 344 V HN 0.467 nan 8.190 nan 0.000 0.434 345 V N 2.422 122.399 119.914 0.104 0.000 2.370 345 V HA -0.127 3.992 4.120 -0.001 0.000 0.252 345 V C 0.483 176.611 176.094 0.056 0.000 1.068 345 V CA 3.041 65.412 62.300 0.118 0.000 1.061 345 V CB -1.058 30.882 31.823 0.196 0.000 0.656 345 V HN 0.649 nan 8.190 nan 0.000 0.455 346 P HA 0.261 nan 4.420 nan 0.000 0.237 346 P C 0.632 177.942 177.300 0.018 0.000 1.178 346 P CA 1.226 64.349 63.100 0.038 0.000 0.766 346 P CB -0.490 31.239 31.700 0.048 0.000 0.876 347 G N -0.016 108.784 108.800 0.000 0.000 2.757 347 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.638 347 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.638 347 G C 0.855 175.752 174.900 -0.005 0.000 1.344 347 G CA -0.076 45.021 45.100 -0.005 0.000 0.855 347 G HN 0.196 nan 8.290 nan 0.000 0.537 348 S N -0.665 115.041 115.700 0.011 0.000 2.515 348 S HA 0.155 4.624 4.470 -0.001 0.000 0.231 348 S C 2.519 177.093 174.600 -0.043 0.000 0.987 348 S CA 1.525 59.726 58.200 0.001 0.000 0.936 348 S CB -0.180 63.108 63.200 0.148 0.000 0.766 348 S HN 2.198 nan 8.310 nan 0.000 0.528 349 G N 1.506 110.302 108.800 -0.007 0.000 2.475 349 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.220 349 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.220 349 G C 1.396 176.271 174.900 -0.043 0.000 1.125 349 G CA 0.837 45.929 45.100 -0.014 0.000 0.755 349 G HN 0.488 nan 8.290 nan 0.000 0.565 350 V N 0.444 120.334 119.914 -0.040 0.000 2.343 350 V HA -0.176 3.943 4.120 -0.001 0.000 0.247 350 V C 2.955 178.993 176.094 -0.093 0.000 1.051 350 V CA 2.166 64.441 62.300 -0.040 0.000 1.036 350 V CB -0.191 31.637 31.823 0.008 0.000 0.654 350 V HN 0.228 nan 8.190 nan 0.000 0.451 351 V N -0.151 119.669 119.914 -0.156 0.000 2.379 351 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 351 V C 2.466 178.434 176.094 -0.211 0.000 1.044 351 V CA 2.162 64.333 62.300 -0.215 0.000 1.036 351 V CB -0.804 30.729 31.823 -0.482 0.000 0.664 351 V HN 0.524 nan 8.190 nan 0.000 0.453 352 K N 0.669 120.945 120.400 -0.206 0.000 2.057 352 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 352 K C 2.282 178.827 176.600 -0.093 0.000 1.049 352 K CA 1.524 57.764 56.287 -0.078 0.000 0.931 352 K CB -0.625 31.881 32.500 0.010 0.000 0.714 352 K HN 0.547 nan 8.250 nan 0.000 0.440 353 G N 1.573 110.317 108.800 -0.093 0.000 2.404 353 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.215 353 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.215 353 G C 1.519 176.341 174.900 -0.130 0.000 1.174 353 G CA 0.476 45.520 45.100 -0.094 0.000 0.780 353 G HN 0.076 nan 8.290 nan 0.000 0.537 354 L N -0.118 121.005 121.223 -0.167 0.000 2.042 354 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 354 L C 2.991 179.666 176.870 -0.324 0.000 1.076 354 L CA 1.573 56.307 54.840 -0.177 0.000 0.749 354 L CB -0.455 41.494 42.059 -0.184 0.000 0.893 354 L HN 0.310 nan 8.230 nan 0.000 0.432 355 Q N 0.208 119.678 119.800 -0.549 0.000 2.124 355 Q HA -0.239 4.100 4.340 -0.001 0.000 0.202 355 Q C 2.023 177.735 176.000 -0.480 0.000 0.977 355 Q CA 1.549 56.814 55.803 -0.896 0.000 0.850 355 Q CB 0.079 28.560 28.738 -0.429 0.000 0.901 355 Q HN 0.503 nan 8.270 nan 0.000 0.429 356 E N -0.806 119.235 120.200 -0.265 0.000 2.160 356 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 356 E C 1.900 178.388 176.600 -0.186 0.000 0.991 356 E CA 1.368 57.660 56.400 -0.179 0.000 0.810 356 E CB 0.199 29.829 29.700 -0.116 0.000 0.742 356 E HN 0.231 nan 8.360 nan 0.000 0.466 357 V N -0.015 119.783 119.914 -0.194 0.000 2.426 357 V HA -0.049 4.071 4.120 -0.001 0.000 0.242 357 V C 2.235 178.169 176.094 -0.268 0.000 1.036 357 V CA 1.751 63.915 62.300 -0.227 0.000 1.044 357 V CB -0.376 31.292 31.823 -0.259 0.000 0.688 357 V HN 0.351 nan 8.190 nan 0.000 0.462 358 G N -0.512 108.147 108.800 -0.236 0.000 2.408 358 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.215 358 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.215 358 G C 1.591 176.412 174.900 -0.133 0.000 1.156 358 G CA 0.412 45.449 45.100 -0.106 0.000 0.793 358 G HN 0.387 nan 8.290 nan 0.000 0.535 359 L N 0.844 121.895 121.223 -0.287 0.000 1.994 359 L HA -0.045 4.295 4.340 -0.001 0.000 0.208 359 L C 0.147 176.893 176.870 -0.206 0.000 1.071 359 L CA 1.222 55.975 54.840 -0.144 0.000 0.745 359 L CB -1.115 40.857 42.059 -0.145 0.000 0.892 359 L HN 0.164 nan 8.230 nan 0.000 0.431 360 P HA -0.172 nan 4.420 nan 0.000 0.217 360 P C 1.445 178.456 177.300 -0.482 0.000 1.148 360 P CA 1.413 64.333 63.100 -0.300 0.000 0.828 360 P CB 0.041 31.622 31.700 -0.197 0.000 0.783 361 L N -2.702 118.316 121.223 -0.341 0.000 2.629 361 L HA 0.143 4.483 4.340 -0.001 0.000 0.230 361 L C 0.071 176.877 176.870 -0.107 0.000 1.151 361 L CA -0.018 54.677 54.840 -0.241 0.000 0.924 361 L CB -1.273 40.713 42.059 -0.122 0.000 1.137 361 L HN 0.149 nan 8.230 nan 0.000 0.457 362 H N -1.485 117.631 119.070 0.076 0.000 2.820 362 H HA -0.143 4.413 4.556 -0.001 0.000 0.295 362 H C 0.356 175.810 175.328 0.210 0.000 1.187 362 H CA 0.004 56.126 56.048 0.122 0.000 1.144 362 H CB -1.278 28.525 29.762 0.068 0.000 1.354 362 H HN 0.242 nan 8.280 nan 0.000 0.395 363 R N 0.678 121.369 120.500 0.317 0.000 2.546 363 R HA 0.684 5.023 4.340 -0.001 0.000 0.266 363 R C 1.080 177.586 176.300 0.343 0.000 1.086 363 R CA 0.108 56.410 56.100 0.337 0.000 1.160 363 R CB 0.780 31.319 30.300 0.398 0.000 1.138 363 R HN 0.304 nan 8.270 nan 0.000 0.567 364 G N -1.169 107.651 108.800 0.034 0.000 2.537 364 G HA2 0.513 4.473 3.960 -0.001 0.000 0.308 364 G HA3 0.513 4.473 3.960 -0.001 0.000 0.308 364 G C -1.324 173.193 174.900 -0.640 0.000 1.237 364 G CA -0.332 44.526 45.100 -0.404 0.000 0.968 364 G HN 0.573 nan 8.290 nan 0.000 0.481 365 C N 0.727 119.451 119.300 -0.959 0.000 2.698 365 C HA 0.792 5.252 4.460 -0.001 0.000 0.309 365 C C -0.662 173.952 174.990 -0.626 0.000 1.186 365 C CA -0.725 57.770 59.018 -0.871 0.000 1.474 365 C CB 0.193 27.117 27.740 -1.359 0.000 2.020 365 C HN 0.637 nan 8.230 nan 0.000 0.474 366 L N 5.474 126.402 121.223 -0.491 0.000 2.329 366 L HA 0.613 4.952 4.340 -0.001 0.000 0.279 366 L C -0.500 176.197 176.870 -0.287 0.000 1.014 366 L CA -0.491 54.084 54.840 -0.441 0.000 0.814 366 L CB 1.396 43.168 42.059 -0.478 0.000 1.257 366 L HN 0.499 nan 8.230 nan 0.000 0.424 367 L N 3.944 125.013 121.223 -0.257 0.000 2.309 367 L HA 0.489 4.828 4.340 -0.001 0.000 0.282 367 L C -0.272 176.642 176.870 0.072 0.000 1.036 367 L CA -0.650 54.148 54.840 -0.071 0.000 0.806 367 L CB 2.029 44.069 42.059 -0.032 0.000 1.220 367 L HN 0.495 nan 8.230 nan 0.000 0.429 368 I N 2.667 123.281 120.570 0.073 0.000 2.294 368 I HA 0.111 4.280 4.170 -0.001 0.000 0.295 368 I C 1.009 177.271 176.117 0.241 0.000 1.098 368 I CA 0.202 61.574 61.300 0.121 0.000 1.277 368 I CB 1.259 39.251 38.000 -0.013 0.000 1.434 368 I HN 0.783 nan 8.210 nan 0.000 0.498 369 A N 5.561 128.507 122.820 0.209 0.000 2.044 369 A HA 0.230 4.549 4.320 -0.001 0.000 0.213 369 A C 0.684 178.364 177.584 0.161 0.000 1.169 369 A CA 0.624 52.756 52.037 0.158 0.000 0.724 369 A CB 0.233 19.203 19.000 -0.049 0.000 0.840 369 A HN 0.667 nan 8.150 nan 0.000 0.463 370 E N -1.239 119.039 120.200 0.130 0.000 2.390 370 E HA 0.609 4.959 4.350 -0.001 0.000 0.277 370 E C -1.412 175.239 176.600 0.084 0.000 0.939 370 E CA -0.545 55.907 56.400 0.086 0.000 0.769 370 E CB 1.903 31.635 29.700 0.053 0.000 1.251 370 E HN 0.254 nan 8.360 nan 0.000 0.450 371 M N 0.778 120.407 119.600 0.048 0.000 2.662 371 M HA 0.245 4.725 4.480 -0.001 0.000 0.310 371 M C 0.738 177.046 176.300 0.014 0.000 1.204 371 M CA -0.664 54.661 55.300 0.043 0.000 0.891 371 M CB 2.001 34.626 32.600 0.042 0.000 1.732 371 M HN 0.625 nan 8.290 nan 0.000 0.467 372 S N -0.985 114.718 115.700 0.006 0.000 2.558 372 S HA 0.070 4.540 4.470 -0.001 0.000 0.217 372 S C 0.540 175.106 174.600 -0.057 0.000 0.975 372 S CA -0.201 57.987 58.200 -0.021 0.000 0.912 372 S CB -0.420 62.764 63.200 -0.027 0.000 0.776 372 S HN 0.703 nan 8.310 nan 0.000 0.526 373 S N 2.183 117.853 115.700 -0.050 0.000 2.646 373 S HA 0.509 4.979 4.470 -0.001 0.000 0.276 373 S C 0.132 174.696 174.600 -0.059 0.000 1.222 373 S CA -0.439 57.721 58.200 -0.067 0.000 1.014 373 S CB 0.740 63.907 63.200 -0.055 0.000 0.991 373 S HN 0.464 nan 8.310 nan 0.000 0.533 374 T N -1.255 113.262 114.554 -0.061 0.000 2.853 374 T HA 0.487 4.837 4.350 -0.001 0.000 0.298 374 T C 1.314 175.985 174.700 -0.048 0.000 0.978 374 T CA 0.040 62.111 62.100 -0.050 0.000 1.152 374 T CB -0.165 68.676 68.868 -0.046 0.000 0.914 374 T HN 2.074 nan 8.240 nan 0.000 0.539 375 G N 2.165 110.937 108.800 -0.046 0.000 2.157 375 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.239 375 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.239 375 G C 0.282 175.141 174.900 -0.067 0.000 0.982 375 G CA 0.119 45.189 45.100 -0.051 0.000 0.650 375 G HN 1.424 nan 8.290 nan 0.000 0.527 376 S N -0.362 115.296 115.700 -0.070 0.000 2.573 376 S HA 0.284 4.753 4.470 -0.001 0.000 0.297 376 S C 1.644 176.168 174.600 -0.127 0.000 1.280 376 S CA 0.365 58.508 58.200 -0.095 0.000 1.061 376 S CB 0.267 63.423 63.200 -0.073 0.000 0.812 376 S HN 0.570 nan 8.310 nan 0.000 0.500 377 L N 3.849 124.952 121.223 -0.200 0.000 2.592 377 L HA 0.265 4.605 4.340 -0.001 0.000 0.227 377 L C 1.472 178.088 176.870 -0.422 0.000 1.127 377 L CA 0.037 54.724 54.840 -0.256 0.000 0.884 377 L CB -0.374 41.527 42.059 -0.264 0.000 1.065 377 L HN 0.766 nan 8.230 nan 0.000 0.457 378 A N 1.220 123.788 122.820 -0.420 0.000 3.056 378 A HA 0.418 4.737 4.320 -0.001 0.000 0.274 378 A C 0.507 178.059 177.584 -0.052 0.000 1.661 378 A CA -0.054 51.748 52.037 -0.393 0.000 1.363 378 A CB -0.909 17.988 19.000 -0.172 0.000 1.139 378 A HN 0.323 nan 8.150 nan 0.000 0.598 379 T N -3.253 111.292 114.554 -0.015 0.000 2.865 379 T HA 0.754 5.104 4.350 -0.001 0.000 0.294 379 T C 0.916 175.657 174.700 0.069 0.000 1.119 379 T CA 0.126 62.240 62.100 0.025 0.000 1.007 379 T CB 1.194 70.055 68.868 -0.011 0.000 1.225 379 T HN 1.902 nan 8.240 nan 0.000 0.515 380 G N 1.593 110.417 108.800 0.040 0.000 2.690 380 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.334 380 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.334 380 G C 0.630 175.562 174.900 0.052 0.000 1.250 380 G CA 1.029 46.151 45.100 0.036 0.000 0.994 380 G HN 0.829 nan 8.290 nan 0.000 0.549 381 D N -0.661 119.774 120.400 0.059 0.000 2.218 381 D HA -0.029 4.611 4.640 -0.001 0.000 0.204 381 D C 1.884 178.230 176.300 0.076 0.000 0.976 381 D CA 1.631 55.663 54.000 0.052 0.000 0.853 381 D CB -0.224 40.603 40.800 0.045 0.000 0.939 381 D HN 0.479 nan 8.370 nan 0.000 0.481 382 Y N 1.519 121.815 120.300 -0.006 0.000 2.145 382 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 382 Y C 2.364 178.261 175.900 -0.004 0.000 1.145 382 Y CA 1.891 59.992 58.100 0.001 0.000 1.148 382 Y CB -0.296 38.165 38.460 0.002 0.000 0.981 382 Y HN -0.109 nan 8.280 nan 0.000 0.507 383 T N 0.652 115.335 114.554 0.215 0.000 2.684 383 T HA -0.212 4.137 4.350 -0.001 0.000 0.267 383 T C 1.855 176.533 174.700 -0.038 0.000 1.036 383 T CA 1.865 64.013 62.100 0.080 0.000 1.148 383 T CB -0.277 68.617 68.868 0.044 0.000 0.863 383 T HN 0.338 nan 8.240 nan 0.000 0.436 384 R N 0.829 121.314 120.500 -0.025 0.000 2.096 384 R HA 0.023 4.362 4.340 -0.001 0.000 0.235 384 R C 2.817 179.087 176.300 -0.050 0.000 1.127 384 R CA 1.243 57.318 56.100 -0.043 0.000 0.968 384 R CB -0.455 29.834 30.300 -0.019 0.000 0.861 384 R HN 0.382 nan 8.270 nan 0.000 0.440 385 A N 1.207 123.984 122.820 -0.071 0.000 1.930 385 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 385 A C 2.371 179.900 177.584 -0.091 0.000 1.175 385 A CA 1.537 53.519 52.037 -0.093 0.000 0.627 385 A CB -0.565 18.341 19.000 -0.157 0.000 0.815 385 A HN 0.389 nan 8.150 nan 0.000 0.443 386 A N -0.388 122.359 122.820 -0.122 0.000 1.883 386 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 386 A C 2.236 179.860 177.584 0.068 0.000 1.186 386 A CA 2.007 54.023 52.037 -0.036 0.000 0.624 386 A CB -1.049 17.950 19.000 -0.000 0.000 0.822 386 A HN 0.429 nan 8.150 nan 0.000 0.444 387 V N 0.225 120.121 119.914 -0.030 0.000 2.343 387 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 387 V C 2.674 178.821 176.094 0.088 0.000 1.051 387 V CA 2.301 64.596 62.300 -0.008 0.000 1.036 387 V CB -0.868 30.853 31.823 -0.170 0.000 0.654 387 V HN 0.717 nan 8.190 nan 0.000 0.451 388 R N -0.245 120.288 120.500 0.054 0.000 2.081 388 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 388 R C 2.320 178.684 176.300 0.107 0.000 1.131 388 R CA 2.106 58.251 56.100 0.075 0.000 0.960 388 R CB -0.290 30.034 30.300 0.041 0.000 0.856 388 R HN 0.470 nan 8.270 nan 0.000 0.436 389 M N 0.117 119.779 119.600 0.103 0.000 2.117 389 M HA -0.107 4.372 4.480 -0.001 0.000 0.262 389 M C 2.196 178.638 176.300 0.235 0.000 1.065 389 M CA 1.838 57.238 55.300 0.168 0.000 1.114 389 M CB -0.075 32.576 32.600 0.085 0.000 1.361 389 M HN 0.365 nan 8.290 nan 0.000 0.408 390 A N 0.313 123.215 122.820 0.136 0.000 1.883 390 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 390 A C 1.805 179.538 177.584 0.248 0.000 1.186 390 A CA 2.102 54.178 52.037 0.064 0.000 0.624 390 A CB -0.859 17.959 19.000 -0.303 0.000 0.822 390 A HN 0.647 nan 8.150 nan 0.000 0.444 391 E N -0.341 120.028 120.200 0.281 0.000 2.110 391 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 391 E C 1.857 178.544 176.600 0.144 0.000 0.988 391 E CA 1.318 57.893 56.400 0.292 0.000 0.804 391 E CB -0.179 29.667 29.700 0.243 0.000 0.745 391 E HN 0.744 nan 8.360 nan 0.000 0.458 392 E N -0.298 119.951 120.200 0.082 0.000 2.347 392 E HA -0.104 4.246 4.350 -0.001 0.000 0.196 392 E C 0.220 176.584 176.600 -0.394 0.000 1.008 392 E CA 0.672 56.990 56.400 -0.136 0.000 0.852 392 E CB 0.122 29.718 29.700 -0.173 0.000 0.783 392 E HN 0.370 nan 8.360 nan 0.000 0.505 393 H N -1.560 117.577 119.070 0.111 0.000 2.676 393 H HA 0.124 4.680 4.556 -0.001 0.000 0.238 393 H C 0.782 176.207 175.328 0.162 0.000 1.276 393 H CA -0.069 56.057 56.048 0.130 0.000 0.983 393 H CB 0.605 30.451 29.762 0.138 0.000 2.000 393 H HN 0.023 nan 8.280 nan 0.000 0.584 394 S N -0.021 115.801 115.700 0.202 0.000 2.561 394 S HA -0.154 4.316 4.470 -0.001 0.000 0.225 394 S C 1.771 176.500 174.600 0.215 0.000 0.977 394 S CA 0.541 58.860 58.200 0.198 0.000 0.926 394 S CB 0.134 63.410 63.200 0.127 0.000 0.769 394 S HN 0.625 nan 8.310 nan 0.000 0.533 395 E N 0.309 120.642 120.200 0.221 0.000 2.268 395 E HA -0.114 4.236 4.350 -0.001 0.000 0.195 395 E C 1.272 178.146 176.600 0.457 0.000 0.995 395 E CA 0.766 57.318 56.400 0.252 0.000 0.836 395 E CB -0.341 29.454 29.700 0.159 0.000 0.763 395 E HN 0.649 nan 8.360 nan 0.000 0.491 396 F N 1.052 121.124 119.950 0.204 0.000 2.581 396 F HA 0.231 4.758 4.527 -0.000 0.000 0.278 396 F C 0.453 176.218 175.800 -0.059 0.000 1.000 396 F CA -0.363 57.709 58.000 0.120 0.000 1.230 396 F CB 0.596 39.645 39.000 0.082 0.000 1.008 396 F HN -0.298 nan 8.300 nan 0.000 0.695 397 V N 3.342 123.205 119.914 -0.084 0.000 2.488 397 V HA 0.169 4.288 4.120 -0.001 0.000 0.277 397 V C 1.106 177.080 176.094 -0.201 0.000 1.046 397 V CA 0.370 62.495 62.300 -0.291 0.000 0.986 397 V CB 0.939 32.655 31.823 -0.178 0.000 0.989 397 V HN 0.222 nan 8.190 nan 0.000 0.475 398 V N 1.938 121.630 119.914 -0.369 0.000 3.528 398 V HA 0.818 4.937 4.120 -0.001 0.000 0.294 398 V C 0.660 176.649 176.094 -0.176 0.000 1.404 398 V CA 0.869 63.014 62.300 -0.260 0.000 1.065 398 V CB -0.160 31.414 31.823 -0.415 0.000 0.904 398 V HN 1.096 nan 8.190 nan 0.000 0.435 399 G N 0.058 108.570 108.800 -0.481 0.000 2.367 399 G HA2 0.411 4.371 3.960 -0.001 0.000 0.272 399 G HA3 0.411 4.371 3.960 -0.001 0.000 0.272 399 G C -1.741 172.435 174.900 -1.206 0.000 1.271 399 G CA -0.483 44.113 45.100 -0.840 0.000 0.893 399 G HN 0.201 nan 8.290 nan 0.000 0.485 400 F N -0.189 119.564 119.950 -0.328 0.000 2.588 400 F HA 0.680 5.206 4.527 -0.001 0.000 0.314 400 F C 0.057 175.783 175.800 -0.122 0.000 1.069 400 F CA -1.107 56.758 58.000 -0.225 0.000 0.931 400 F CB 2.005 40.896 39.000 -0.182 0.000 1.260 400 F HN 0.197 nan 8.300 nan 0.000 0.465 401 I N 2.648 123.290 120.570 0.121 0.000 2.325 401 I HA 0.440 4.610 4.170 -0.001 0.000 0.291 401 I C 0.030 176.248 176.117 0.168 0.000 1.019 401 I CA 0.029 61.403 61.300 0.123 0.000 1.302 401 I CB 0.309 38.367 38.000 0.097 0.000 1.401 401 I HN 0.731 nan 8.210 nan 0.000 0.485 402 S N 3.153 118.954 115.700 0.168 0.000 2.615 402 S HA 0.591 5.061 4.470 -0.001 0.000 0.269 402 S C 0.291 174.960 174.600 0.115 0.000 1.161 402 S CA -0.309 57.975 58.200 0.141 0.000 0.817 402 S CB 1.470 64.769 63.200 0.165 0.000 1.131 402 S HN 0.631 nan 8.310 nan 0.000 0.467 403 G N 0.129 108.976 108.800 0.078 0.000 3.088 403 G HA2 0.479 4.438 3.960 -0.001 0.000 0.217 403 G HA3 0.479 4.438 3.960 -0.001 0.000 0.217 403 G C 0.297 175.232 174.900 0.058 0.000 1.159 403 G CA 0.467 45.607 45.100 0.066 0.000 0.760 403 G HN 1.561 nan 8.290 nan 0.000 0.550 404 S N -1.500 114.226 115.700 0.043 0.000 2.636 404 S HA 0.486 4.955 4.470 -0.001 0.000 0.268 404 S C -0.784 173.752 174.600 -0.107 0.000 1.159 404 S CA -0.992 57.212 58.200 0.007 0.000 0.815 404 S CB 1.660 64.871 63.200 0.019 0.000 1.130 404 S HN 0.162 nan 8.310 nan 0.000 0.471 405 R N 0.855 121.237 120.500 -0.197 0.000 2.446 405 R HA 0.312 4.651 4.340 -0.001 0.000 0.314 405 R C 0.989 177.138 176.300 -0.252 0.000 1.003 405 R CA 0.368 56.148 56.100 -0.532 0.000 1.018 405 R CB 0.088 30.305 30.300 -0.139 0.000 0.945 405 R HN 0.719 nan 8.270 nan 0.000 0.419 406 V N 0.312 120.127 119.914 -0.166 0.000 3.644 406 V HA 0.222 4.342 4.120 -0.001 0.000 0.267 406 V C 0.378 176.427 176.094 -0.075 0.000 1.277 406 V CA 0.224 62.447 62.300 -0.127 0.000 1.096 406 V CB 0.750 32.392 31.823 -0.302 0.000 0.828 406 V HN 0.489 nan 8.190 nan 0.000 0.446 407 S N 1.076 116.870 115.700 0.158 0.000 2.547 407 S HA 0.577 5.046 4.470 -0.001 0.000 0.281 407 S C 0.422 175.207 174.600 0.308 0.000 1.118 407 S CA -0.405 57.936 58.200 0.236 0.000 0.947 407 S CB 1.936 65.382 63.200 0.409 0.000 1.053 407 S HN 0.450 nan 8.310 nan 0.000 0.482 408 M N 2.416 122.149 119.600 0.221 0.000 2.595 408 M HA 0.311 4.790 4.480 -0.001 0.000 0.248 408 M C -0.030 176.404 176.300 0.224 0.000 1.119 408 M CA 0.450 55.870 55.300 0.199 0.000 1.079 408 M CB -0.504 32.170 32.600 0.124 0.000 1.472 408 M HN 0.342 nan 8.290 nan 0.000 0.501 409 K N 2.903 123.471 120.400 0.281 0.000 2.402 409 K HA 0.144 4.463 4.320 -0.001 0.000 0.285 409 K C -1.861 174.853 176.600 0.190 0.000 1.054 409 K CA -1.270 55.136 56.287 0.199 0.000 1.001 409 K CB 0.488 33.093 32.500 0.174 0.000 0.946 409 K HN 0.031 nan 8.250 nan 0.000 0.473 410 P HA -0.074 nan 4.420 nan 0.000 0.233 410 P C 0.051 177.399 177.300 0.080 0.000 1.167 410 P CA 0.772 63.950 63.100 0.130 0.000 0.770 410 P CB 0.346 32.102 31.700 0.093 0.000 0.837 411 E N -1.296 118.877 120.200 -0.046 0.000 2.347 411 E HA -0.018 4.331 4.350 -0.001 0.000 0.196 411 E C 0.149 176.665 176.600 -0.141 0.000 1.008 411 E CA 0.505 56.824 56.400 -0.135 0.000 0.852 411 E CB -0.489 29.049 29.700 -0.270 0.000 0.783 411 E HN 0.230 nan 8.360 nan 0.000 0.505 412 F N 0.665 120.632 119.950 0.028 0.000 2.396 412 F HA 0.268 4.795 4.527 -0.001 0.000 0.343 412 F C 0.464 176.200 175.800 -0.107 0.000 1.104 412 F CA -0.928 57.017 58.000 -0.091 0.000 1.161 412 F CB 0.451 39.429 39.000 -0.036 0.000 1.146 412 F HN -0.186 nan 8.300 nan 0.000 0.522 413 L N 3.758 124.988 121.223 0.012 0.000 2.375 413 L HA 0.367 4.707 4.340 -0.001 0.000 0.271 413 L C -0.729 176.044 176.870 -0.161 0.000 1.107 413 L CA -0.527 54.296 54.840 -0.030 0.000 0.806 413 L CB 0.681 42.685 42.059 -0.092 0.000 1.146 413 L HN 0.542 nan 8.230 nan 0.000 0.447 414 H N 2.654 121.813 119.070 0.147 0.000 2.646 414 H HA 0.536 5.092 4.556 -0.001 0.000 0.328 414 H C -1.113 174.268 175.328 0.089 0.000 0.998 414 H CA -0.509 55.633 56.048 0.158 0.000 1.225 414 H CB 1.398 31.271 29.762 0.185 0.000 1.457 414 H HN 0.239 nan 8.280 nan 0.000 0.505 415 L N 3.006 124.319 121.223 0.151 0.000 2.322 415 L HA 0.467 4.806 4.340 -0.001 0.000 0.281 415 L C 0.009 176.956 176.870 0.129 0.000 1.014 415 L CA -0.228 54.673 54.840 0.100 0.000 0.815 415 L CB 1.868 43.944 42.059 0.028 0.000 1.247 415 L HN 0.630 nan 8.230 nan 0.000 0.421 416 T N 4.486 119.113 114.554 0.121 0.000 2.833 416 T HA 0.500 4.850 4.350 -0.001 0.000 0.297 416 T C -2.587 172.177 174.700 0.105 0.000 1.015 416 T CA -1.050 61.120 62.100 0.116 0.000 0.963 416 T CB 1.676 70.613 68.868 0.115 0.000 0.955 416 T HN 0.304 nan 8.240 nan 0.000 0.449 417 P HA 0.513 nan 4.420 nan 0.000 0.284 417 P C 0.419 177.779 177.300 0.100 0.000 1.292 417 P CA -0.208 62.948 63.100 0.093 0.000 0.800 417 P CB 0.694 32.442 31.700 0.079 0.000 1.188 418 G N -1.728 107.149 108.800 0.128 0.000 2.291 418 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.271 418 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.271 418 G C -0.608 174.473 174.900 0.303 0.000 1.099 418 G CA -0.248 44.926 45.100 0.124 0.000 0.919 418 G HN 0.479 nan 8.290 nan 0.000 0.496 419 V N 0.343 120.488 119.914 0.385 0.000 2.531 419 V HA 0.730 4.849 4.120 -0.001 0.000 0.301 419 V C 0.138 176.337 176.094 0.176 0.000 1.034 419 V CA -0.547 61.918 62.300 0.274 0.000 0.865 419 V CB 1.859 33.785 31.823 0.173 0.000 0.995 419 V HN 0.556 nan 8.190 nan 0.000 0.424 420 Q N 2.178 122.075 119.800 0.161 0.000 2.501 420 Q HA 0.534 4.874 4.340 -0.001 0.000 0.288 420 Q C 0.500 176.606 176.000 0.176 0.000 1.051 420 Q CA -0.916 54.959 55.803 0.121 0.000 0.788 420 Q CB 2.921 31.476 28.738 -0.305 0.000 1.469 420 Q HN 0.565 nan 8.270 nan 0.000 0.416 421 L N 0.180 121.448 121.223 0.075 0.000 2.083 421 L HA -0.106 4.234 4.340 -0.001 0.000 0.209 421 L C 0.236 177.087 176.870 -0.030 0.000 1.083 421 L CA 1.522 56.297 54.840 -0.109 0.000 0.752 421 L CB -0.024 41.864 42.059 -0.286 0.000 0.899 421 L HN 0.523 nan 8.230 nan 0.000 0.433 422 E N -0.498 119.700 120.200 -0.004 0.000 2.195 422 E HA 0.493 4.842 4.350 -0.001 0.000 0.271 422 E C -0.340 176.298 176.600 0.065 0.000 0.923 422 E CA -0.688 55.724 56.400 0.021 0.000 0.790 422 E CB 1.794 31.500 29.700 0.010 0.000 1.155 422 E HN 0.128 nan 8.360 nan 0.000 0.402 423 A N 1.978 124.846 122.820 0.080 0.000 2.507 423 A HA 0.517 4.837 4.320 -0.001 0.000 0.235 423 A C 0.602 178.266 177.584 0.133 0.000 1.070 423 A CA 0.983 53.091 52.037 0.118 0.000 0.768 423 A CB 0.190 19.241 19.000 0.084 0.000 1.011 423 A HN 0.762 nan 8.150 nan 0.000 0.502 424 G N -0.865 108.049 108.800 0.189 0.000 2.441 424 G HA2 0.679 4.638 3.960 -0.001 0.000 0.225 424 G HA3 0.679 4.638 3.960 -0.001 0.000 0.225 424 G C -0.283 174.749 174.900 0.220 0.000 1.200 424 G CA 0.283 45.504 45.100 0.201 0.000 0.947 424 G HN 2.255 nan 8.290 nan 0.000 0.484 425 G N -0.878 108.083 108.800 0.269 0.000 2.430 425 G HA2 0.655 4.614 3.960 -0.001 0.000 0.300 425 G HA3 0.655 4.614 3.960 -0.001 0.000 0.300 425 G C -1.754 173.228 174.900 0.137 0.000 1.330 425 G CA 0.758 45.893 45.100 0.058 0.000 0.813 425 G HN 1.312 nan 8.290 nan 0.000 0.487 426 D N -2.191 118.216 120.400 0.013 0.000 2.650 426 D HA 0.355 4.995 4.640 -0.001 0.000 0.255 426 D C 0.695 177.003 176.300 0.014 0.000 1.135 426 D CA -0.573 53.463 54.000 0.059 0.000 1.099 426 D CB 0.604 41.450 40.800 0.076 0.000 1.273 426 D HN 0.356 nan 8.370 nan 0.000 0.628 427 N N -0.766 117.944 118.700 0.016 0.000 2.322 427 N HA 0.046 4.786 4.740 -0.001 0.000 0.194 427 N C 0.242 175.747 175.510 -0.008 0.000 1.126 427 N CA 0.105 53.158 53.050 0.004 0.000 0.845 427 N CB -0.119 38.374 38.487 0.009 0.000 0.976 427 N HN 0.441 nan 8.380 nan 0.000 0.475 428 L N -0.728 120.484 121.223 -0.017 0.000 3.291 428 L HA 0.453 4.792 4.340 -0.001 0.000 0.307 428 L C 0.826 177.671 176.870 -0.041 0.000 1.303 428 L CA -0.171 54.654 54.840 -0.025 0.000 0.949 428 L CB 0.486 42.532 42.059 -0.021 0.000 1.375 428 L HN 0.253 nan 8.230 nan 0.000 0.596 429 G N -0.226 108.544 108.800 -0.050 0.000 2.175 429 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.244 429 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.244 429 G C 0.265 175.103 174.900 -0.103 0.000 0.982 429 G CA 0.085 45.146 45.100 -0.065 0.000 0.641 429 G HN 0.391 nan 8.290 nan 0.000 0.527 430 Q N 1.106 120.820 119.800 -0.144 0.000 2.364 430 Q HA 0.579 4.919 4.340 -0.001 0.000 0.267 430 Q C 0.281 176.068 176.000 -0.355 0.000 0.999 430 Q CA 0.629 56.269 55.803 -0.272 0.000 0.886 430 Q CB 0.316 28.840 28.738 -0.356 0.000 1.243 430 Q HN 0.598 nan 8.270 nan 0.000 0.415 431 Q N 2.595 122.159 119.800 -0.392 0.000 2.356 431 Q HA 0.435 4.775 4.340 -0.001 0.000 0.270 431 Q C -1.357 174.409 176.000 -0.389 0.000 1.058 431 Q CA -0.727 54.891 55.803 -0.310 0.000 0.802 431 Q CB 1.740 30.401 28.738 -0.128 0.000 1.303 431 Q HN 0.563 nan 8.270 nan 0.000 0.444 432 Y N 0.863 121.182 120.300 0.032 0.000 2.393 432 Y HA 0.432 4.982 4.550 -0.001 0.000 0.341 432 Y C -0.244 175.684 175.900 0.047 0.000 0.988 432 Y CA -0.762 57.364 58.100 0.043 0.000 1.078 432 Y CB 1.745 40.236 38.460 0.051 0.000 1.203 432 Y HN 0.612 nan 8.280 nan 0.000 0.453 433 N N -0.386 118.450 118.700 0.227 0.000 2.380 433 N HA 0.564 5.304 4.740 -0.001 0.000 0.290 433 N C -1.140 174.460 175.510 0.150 0.000 1.236 433 N CA -0.962 52.177 53.050 0.148 0.000 0.780 433 N CB 1.512 40.062 38.487 0.105 0.000 1.438 433 N HN 0.578 nan 8.380 nan 0.000 0.491 434 S N -0.026 115.739 115.700 0.109 0.000 2.603 434 S HA 0.314 4.783 4.470 -0.001 0.000 0.268 434 S C -1.902 172.761 174.600 0.105 0.000 1.317 434 S CA -0.896 57.362 58.200 0.097 0.000 1.012 434 S CB 1.481 64.714 63.200 0.056 0.000 0.926 434 S HN 0.322 nan 8.310 nan 0.000 0.539 435 P HA -0.142 nan 4.420 nan 0.000 0.216 435 P C 1.687 179.035 177.300 0.080 0.000 1.150 435 P CA 1.180 64.351 63.100 0.118 0.000 0.837 435 P CB 0.017 31.797 31.700 0.133 0.000 0.786 436 Q N 0.581 120.413 119.800 0.053 0.000 2.096 436 Q HA -0.232 4.108 4.340 -0.001 0.000 0.204 436 Q C 2.143 178.160 176.000 0.028 0.000 0.982 436 Q CA 2.011 57.832 55.803 0.030 0.000 0.850 436 Q CB -1.023 27.724 28.738 0.015 0.000 0.901 436 Q HN 0.111 nan 8.270 nan 0.000 0.422 437 E N -0.667 119.558 120.200 0.041 0.000 2.031 437 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 437 E C 1.855 178.484 176.600 0.048 0.000 0.994 437 E CA 2.102 58.528 56.400 0.043 0.000 0.800 437 E CB -0.367 29.365 29.700 0.052 0.000 0.752 437 E HN 0.325 nan 8.360 nan 0.000 0.447 438 V N -1.164 118.789 119.914 0.064 0.000 2.488 438 V HA -0.059 4.061 4.120 -0.001 0.000 0.246 438 V C 2.147 178.276 176.094 0.057 0.000 1.046 438 V CA 1.179 63.520 62.300 0.069 0.000 1.053 438 V CB -0.411 31.466 31.823 0.090 0.000 0.679 438 V HN 0.175 nan 8.190 nan 0.000 0.458 439 I N 1.962 122.567 120.570 0.060 0.000 2.385 439 I HA 0.164 4.334 4.170 -0.001 0.000 0.244 439 I C 2.766 178.872 176.117 -0.018 0.000 1.089 439 I CA 1.696 63.027 61.300 0.052 0.000 1.410 439 I CB -1.914 36.145 38.000 0.098 0.000 1.117 439 I HN 0.388 nan 8.210 nan 0.000 0.429 440 G N 0.619 109.406 108.800 -0.022 0.000 2.394 440 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.214 440 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.214 440 G C 1.857 176.698 174.900 -0.098 0.000 1.176 440 G CA 0.695 45.752 45.100 -0.073 0.000 0.786 440 G HN 0.307 nan 8.290 nan 0.000 0.533 441 K N -0.269 120.106 120.400 -0.042 0.000 2.168 441 K HA 0.170 4.489 4.320 -0.001 0.000 0.201 441 K C 2.458 179.075 176.600 0.029 0.000 1.049 441 K CA -0.005 56.276 56.287 -0.010 0.000 0.974 441 K CB 0.121 32.636 32.500 0.026 0.000 0.792 441 K HN 0.092 nan 8.250 nan 0.000 0.463 442 R N -0.799 119.722 120.500 0.034 0.000 2.300 442 R HA 0.120 4.459 4.340 -0.001 0.000 0.199 442 R C 0.626 176.979 176.300 0.088 0.000 0.920 442 R CA 0.625 56.787 56.100 0.102 0.000 1.046 442 R CB 0.752 31.097 30.300 0.075 0.000 0.984 442 R HN 0.433 nan 8.270 nan 0.000 0.493 443 G N 1.179 109.928 108.800 -0.085 0.000 2.143 443 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.248 443 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.248 443 G C 0.162 175.029 174.900 -0.054 0.000 0.991 443 G CA 0.507 45.497 45.100 -0.184 0.000 0.689 443 G HN 0.355 nan 8.290 nan 0.000 0.522 444 S N -0.870 114.835 115.700 0.009 0.000 2.608 444 S HA 0.472 4.941 4.470 -0.001 0.000 0.261 444 S C 1.245 175.946 174.600 0.168 0.000 1.314 444 S CA 0.441 58.695 58.200 0.090 0.000 0.992 444 S CB 0.655 63.924 63.200 0.114 0.000 0.935 444 S HN 0.224 nan 8.310 nan 0.000 0.564 445 D N 0.649 121.190 120.400 0.236 0.000 2.431 445 D HA 0.296 4.936 4.640 -0.001 0.000 0.235 445 D C 0.024 176.420 176.300 0.160 0.000 0.980 445 D CA 0.797 54.959 54.000 0.269 0.000 0.912 445 D CB 0.244 41.197 40.800 0.256 0.000 1.056 445 D HN 0.408 nan 8.370 nan 0.000 0.494 446 I N 1.557 122.191 120.570 0.108 0.000 2.582 446 I HA 0.270 4.439 4.170 -0.001 0.000 0.292 446 I C -0.449 175.723 176.117 0.092 0.000 1.066 446 I CA -1.100 60.238 61.300 0.062 0.000 1.053 446 I CB 2.821 40.821 38.000 -0.000 0.000 1.241 446 I HN -0.166 nan 8.210 nan 0.000 0.421 447 I N 4.080 124.707 120.570 0.095 0.000 2.385 447 I HA 0.562 4.732 4.170 -0.001 0.000 0.294 447 I C -0.806 175.344 176.117 0.055 0.000 0.988 447 I CA -0.298 61.058 61.300 0.094 0.000 1.265 447 I CB 1.116 39.192 38.000 0.127 0.000 1.388 447 I HN 0.371 nan 8.210 nan 0.000 0.480 448 I N 6.757 127.358 120.570 0.052 0.000 2.330 448 I HA 0.399 4.568 4.170 -0.001 0.000 0.289 448 I C -0.689 175.413 176.117 -0.024 0.000 1.001 448 I CA -0.745 60.568 61.300 0.022 0.000 1.193 448 I CB 1.676 39.712 38.000 0.060 0.000 1.345 448 I HN 0.396 nan 8.210 nan 0.000 0.461 449 V N 5.923 125.770 119.914 -0.112 0.000 2.483 449 V HA 0.507 4.626 4.120 -0.001 0.000 0.297 449 V C 0.643 176.621 176.094 -0.194 0.000 1.027 449 V CA -0.346 61.818 62.300 -0.228 0.000 0.855 449 V CB 1.259 32.751 31.823 -0.551 0.000 0.995 449 V HN 0.926 nan 8.190 nan 0.000 0.424 450 G N 3.427 112.150 108.800 -0.128 0.000 2.593 450 G HA2 0.075 4.035 3.960 -0.001 0.000 0.212 450 G HA3 0.075 4.035 3.960 -0.001 0.000 0.212 450 G C 1.136 175.968 174.900 -0.113 0.000 1.934 450 G CA -0.108 44.937 45.100 -0.093 0.000 0.861 450 G HN 0.558 nan 8.290 nan 0.000 0.629 451 R N 0.300 120.759 120.500 -0.067 0.000 2.139 451 R HA -0.066 4.274 4.340 -0.001 0.000 0.243 451 R C 2.673 178.908 176.300 -0.109 0.000 1.145 451 R CA 1.106 57.168 56.100 -0.064 0.000 0.976 451 R CB -0.577 29.715 30.300 -0.013 0.000 0.866 451 R HN 0.407 nan 8.270 nan 0.000 0.449 452 G N 0.604 109.286 108.800 -0.196 0.000 2.475 452 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.220 452 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.220 452 G C 1.331 176.190 174.900 -0.069 0.000 1.125 452 G CA 0.907 45.913 45.100 -0.157 0.000 0.755 452 G HN 0.244 nan 8.290 nan 0.000 0.565 453 I N 0.390 120.857 120.570 -0.172 0.000 2.899 453 I HA 0.151 4.320 4.170 -0.001 0.000 0.257 453 I C 2.490 178.574 176.117 -0.055 0.000 1.115 453 I CA 0.271 61.522 61.300 -0.083 0.000 1.451 453 I CB -0.035 37.879 38.000 -0.142 0.000 1.251 453 I HN 0.211 nan 8.210 nan 0.000 0.456 454 I N -1.962 118.565 120.570 -0.072 0.000 2.830 454 I HA -0.033 4.137 4.170 -0.001 0.000 0.263 454 I C 1.717 177.816 176.117 -0.031 0.000 1.230 454 I CA 1.147 62.418 61.300 -0.049 0.000 1.480 454 I CB -0.210 37.760 38.000 -0.050 0.000 1.095 454 I HN -0.022 nan 8.210 nan 0.000 0.455 455 S N 1.233 116.916 115.700 -0.028 0.000 2.575 455 S HA 0.430 4.900 4.470 -0.001 0.000 0.215 455 S C 1.159 175.753 174.600 -0.009 0.000 0.966 455 S CA 0.156 58.346 58.200 -0.016 0.000 0.911 455 S CB -0.115 63.076 63.200 -0.015 0.000 0.780 455 S HN 0.602 nan 8.310 nan 0.000 0.514 456 A N 1.092 123.908 122.820 -0.006 0.000 2.366 456 A HA 0.727 5.046 4.320 -0.001 0.000 0.249 456 A C 1.495 179.078 177.584 -0.001 0.000 1.084 456 A CA 0.172 52.211 52.037 0.003 0.000 0.794 456 A CB 0.044 19.055 19.000 0.018 0.000 1.034 456 A HN 0.321 nan 8.150 nan 0.000 0.491 457 A N 0.181 123.001 122.820 0.000 0.000 1.897 457 A HA 0.039 4.359 4.320 -0.001 0.000 0.215 457 A C 0.904 178.487 177.584 -0.003 0.000 1.181 457 A CA 1.763 53.798 52.037 -0.002 0.000 0.620 457 A CB -0.143 18.856 19.000 -0.002 0.000 0.821 457 A HN 0.751 nan 8.150 nan 0.000 0.443 458 D N -1.095 119.305 120.400 -0.000 0.000 2.472 458 D HA 0.365 5.005 4.640 -0.001 0.000 0.234 458 D C 0.900 177.201 176.300 0.002 0.000 1.088 458 D CA -0.376 53.623 54.000 -0.001 0.000 0.882 458 D CB 0.544 41.343 40.800 -0.001 0.000 1.037 458 D HN 0.216 nan 8.370 nan 0.000 0.520 459 R N 1.913 122.410 120.500 -0.005 0.000 2.115 459 R HA -0.053 4.286 4.340 -0.001 0.000 0.226 459 R C 1.784 178.080 176.300 -0.006 0.000 1.100 459 R CA 0.500 56.595 56.100 -0.007 0.000 0.980 459 R CB 0.103 30.390 30.300 -0.022 0.000 0.875 459 R HN 0.314 nan 8.270 nan 0.000 0.445 460 L N 1.558 122.773 121.223 -0.013 0.000 2.056 460 L HA -0.140 4.200 4.340 -0.001 0.000 0.207 460 L C 2.213 179.082 176.870 -0.002 0.000 1.078 460 L CA 1.846 56.676 54.840 -0.017 0.000 0.749 460 L CB -0.526 41.520 42.059 -0.023 0.000 0.901 460 L HN 0.158 nan 8.230 nan 0.000 0.433 461 E N -0.497 119.705 120.200 0.002 0.000 2.077 461 E HA -0.253 4.097 4.350 -0.001 0.000 0.193 461 E C 2.047 178.662 176.600 0.024 0.000 0.989 461 E CA 1.257 57.661 56.400 0.007 0.000 0.800 461 E CB -0.165 29.535 29.700 0.001 0.000 0.746 461 E HN 0.586 nan 8.360 nan 0.000 0.452 462 A N 1.409 124.256 122.820 0.045 0.000 1.883 462 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 462 A C 2.460 180.161 177.584 0.194 0.000 1.186 462 A CA 2.095 54.200 52.037 0.114 0.000 0.624 462 A CB -0.953 18.123 19.000 0.125 0.000 0.822 462 A HN 0.446 nan 8.150 nan 0.000 0.444 463 A N -0.283 122.604 122.820 0.112 0.000 1.908 463 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 463 A C 1.987 179.630 177.584 0.098 0.000 1.181 463 A CA 2.283 54.377 52.037 0.096 0.000 0.627 463 A CB -0.531 18.471 19.000 0.004 0.000 0.818 463 A HN 0.578 nan 8.150 nan 0.000 0.445 464 E N -0.067 120.163 120.200 0.050 0.000 2.110 464 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 464 E C 1.931 178.553 176.600 0.036 0.000 0.988 464 E CA 1.766 58.185 56.400 0.031 0.000 0.804 464 E CB -0.423 29.281 29.700 0.007 0.000 0.745 464 E HN 0.636 nan 8.360 nan 0.000 0.458 465 M N -0.884 118.727 119.600 0.018 0.000 2.117 465 M HA -0.163 4.317 4.480 -0.001 0.000 0.262 465 M C 1.861 178.105 176.300 -0.093 0.000 1.065 465 M CA 1.563 56.827 55.300 -0.061 0.000 1.114 465 M CB -0.421 32.094 32.600 -0.142 0.000 1.361 465 M HN 0.180 nan 8.290 nan 0.000 0.408 466 Y N -0.266 120.041 120.300 0.012 0.000 2.200 466 Y HA -0.183 4.367 4.550 -0.001 0.000 0.290 466 Y C 2.645 178.578 175.900 0.055 0.000 1.137 466 Y CA 1.557 59.672 58.100 0.024 0.000 1.163 466 Y CB -0.479 37.984 38.460 0.006 0.000 0.988 466 Y HN 0.171 nan 8.280 nan 0.000 0.518 467 R N 0.936 121.549 120.500 0.188 0.000 2.083 467 R HA -0.241 4.098 4.340 -0.001 0.000 0.237 467 R C 2.310 178.720 176.300 0.182 0.000 1.137 467 R CA 2.080 58.271 56.100 0.151 0.000 0.951 467 R CB -0.281 30.061 30.300 0.069 0.000 0.851 467 R HN 0.281 nan 8.270 nan 0.000 0.434 468 K N -0.177 120.298 120.400 0.126 0.000 2.009 468 K HA -0.150 4.169 4.320 -0.001 0.000 0.210 468 K C 1.997 178.692 176.600 0.159 0.000 1.049 468 K CA 1.645 58.017 56.287 0.140 0.000 0.929 468 K CB -0.241 32.301 32.500 0.069 0.000 0.714 468 K HN 0.263 nan 8.250 nan 0.000 0.440 469 A N 0.921 123.796 122.820 0.092 0.000 1.883 469 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 469 A C 2.339 180.002 177.584 0.132 0.000 1.186 469 A CA 2.164 54.243 52.037 0.071 0.000 0.624 469 A CB -0.962 18.032 19.000 -0.010 0.000 0.822 469 A HN 0.520 nan 8.150 nan 0.000 0.444 470 A N -1.841 121.094 122.820 0.192 0.000 1.930 470 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 470 A C 2.135 179.894 177.584 0.292 0.000 1.175 470 A CA 1.242 53.415 52.037 0.226 0.000 0.627 470 A CB -0.795 18.350 19.000 0.242 0.000 0.815 470 A HN 0.838 nan 8.150 nan 0.000 0.443 471 W N 0.880 122.273 121.300 0.156 0.000 2.381 471 W HA -0.125 4.535 4.660 -0.001 0.000 0.301 471 W C 1.796 178.437 176.519 0.203 0.000 1.205 471 W CA 1.718 59.194 57.345 0.219 0.000 1.285 471 W CB -0.114 29.448 29.460 0.170 0.000 1.133 471 W HN 0.533 nan 8.180 nan 0.000 0.521 472 E N 0.298 120.619 120.200 0.201 0.000 2.110 472 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 472 E C 2.340 178.914 176.600 -0.043 0.000 0.988 472 E CA 1.301 57.731 56.400 0.049 0.000 0.804 472 E CB -0.374 29.373 29.700 0.078 0.000 0.745 472 E HN 0.205 nan 8.360 nan 0.000 0.458 473 A N 0.994 123.818 122.820 0.006 0.000 1.902 473 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 473 A C 2.066 179.602 177.584 -0.081 0.000 1.181 473 A CA 1.505 53.529 52.037 -0.023 0.000 0.623 473 A CB -0.797 18.222 19.000 0.031 0.000 0.818 473 A HN 0.451 nan 8.150 nan 0.000 0.443 474 Y N 0.728 120.900 120.300 -0.213 0.000 2.128 474 Y HA -0.196 4.354 4.550 -0.001 0.000 0.284 474 Y C 1.874 177.504 175.900 -0.451 0.000 1.154 474 Y CA 1.892 59.776 58.100 -0.360 0.000 1.149 474 Y CB -0.528 37.655 38.460 -0.462 0.000 0.976 474 Y HN 0.195 nan 8.280 nan 0.000 0.505 475 L N 0.375 121.126 121.223 -0.787 0.000 2.079 475 L HA -0.248 4.092 4.340 -0.001 0.000 0.210 475 L C 2.803 179.386 176.870 -0.478 0.000 1.081 475 L CA 1.756 56.152 54.840 -0.741 0.000 0.752 475 L CB -1.001 40.798 42.059 -0.433 0.000 0.896 475 L HN 0.477 nan 8.230 nan 0.000 0.433 476 S N -0.148 115.356 115.700 -0.326 0.000 2.442 476 S HA -0.176 4.293 4.470 -0.001 0.000 0.236 476 S C 1.998 176.445 174.600 -0.254 0.000 1.007 476 S CA 0.718 58.780 58.200 -0.230 0.000 0.965 476 S CB -0.324 62.786 63.200 -0.150 0.000 0.773 476 S HN 0.419 nan 8.310 nan 0.000 0.504 477 R N 0.417 120.714 120.500 -0.338 0.000 2.115 477 R HA 0.245 4.585 4.340 -0.001 0.000 0.226 477 R C 0.615 176.720 176.300 -0.326 0.000 1.100 477 R CA 0.374 56.275 56.100 -0.332 0.000 0.980 477 R CB -0.490 29.587 30.300 -0.371 0.000 0.875 477 R HN 0.427 nan 8.270 nan 0.000 0.445 478 L N 0.236 121.220 121.223 -0.398 0.000 2.453 478 L HA 0.194 4.533 4.340 -0.001 0.000 0.261 478 L C 1.170 177.907 176.870 -0.222 0.000 1.179 478 L CA -0.448 54.189 54.840 -0.339 0.000 0.813 478 L CB 0.544 42.340 42.059 -0.438 0.000 1.110 478 L HN 0.081 nan 8.230 nan 0.000 0.466 479 G N 0.000 108.701 108.800 -0.166 0.000 5.446 479 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 479 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 479 G CA 0.000 45.007 45.100 -0.155 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925