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 3b9j_1_J DATA FIRST_RESID 224 DATA SEQUENCE PKQLRFEGER VTWIQASTLK ELLDLKAQHP EAKLVVGNTE IGIEMKFKNQ DATA SEQUENCE LFPMIICPAW IPELNAVEHG PEGISFGAAC ALSSVEKTLL EAVAKLPTQK DATA SEQUENCE TEVFRGVLEQ LRWFAGKQVK SVASLGGNII TASPISDLNP VFMASGTKLT DATA SEQUENCE IVSRGTRRTV PMDHTFFPSY RKTLLGPEEI LLSIEIPYSR EDEFFSAFKQ DATA SEQUENCE ASRREDDIAK VTCGMRVLFQ PGSMQVKELA LCYGGMADRT ISALKTTQKQ DATA SEQUENCE LSKFWNEKLL QDVCAGLAEE LSLSPDAPGG MIEFRRTLTL SFFFKFYLTV DATA SEQUENCE LKKLG 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 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P C 0.000 177.334 177.300 0.056 0.000 1.155 224 P CA 0.000 63.020 63.100 -0.133 0.000 0.800 224 P CB 0.000 31.577 31.700 -0.205 0.000 0.726 225 K N -0.018 120.476 120.400 0.156 0.000 2.443 225 K HA 0.657 4.977 4.320 0.000 0.000 0.251 225 K C -0.650 176.117 176.600 0.279 0.000 0.972 225 K CA -1.025 55.369 56.287 0.177 0.000 0.833 225 K CB 1.970 34.526 32.500 0.094 0.000 1.317 225 K HN 0.668 nan 8.250 nan 0.000 0.441 226 Q N 1.492 121.391 119.800 0.164 0.000 2.262 226 Q HA 0.221 4.561 4.340 0.000 0.000 0.272 226 Q C -0.606 175.413 176.000 0.031 0.000 1.076 226 Q CA -0.115 55.745 55.803 0.096 0.000 0.905 226 Q CB 0.095 28.857 28.738 0.041 0.000 1.182 226 Q HN 0.597 nan 8.270 nan 0.000 0.390 227 L N 4.327 125.534 121.223 -0.026 0.000 2.343 227 L HA 0.589 4.929 4.340 0.000 0.000 0.275 227 L C 0.059 176.697 176.870 -0.387 0.000 1.056 227 L CA -0.663 54.034 54.840 -0.239 0.000 0.804 227 L CB 1.460 43.370 42.059 -0.249 0.000 1.203 227 L HN 0.625 nan 8.230 nan 0.000 0.440 228 R N 2.212 122.377 120.500 -0.559 0.000 2.532 228 R HA 0.566 4.906 4.340 0.000 0.000 0.297 228 R C -1.884 174.073 176.300 -0.571 0.000 0.984 228 R CA -0.451 55.412 56.100 -0.394 0.000 0.884 228 R CB 1.365 31.565 30.300 -0.168 0.000 1.182 228 R HN 0.389 nan 8.270 nan 0.000 0.442 229 F N 1.801 121.804 119.950 0.089 0.000 2.508 229 F HA 0.441 4.968 4.527 0.000 0.000 0.325 229 F C 0.128 175.958 175.800 0.051 0.000 1.090 229 F CA -0.771 57.247 58.000 0.030 0.000 0.945 229 F CB 2.248 41.210 39.000 -0.064 0.000 1.156 229 F HN 0.335 nan 8.300 nan 0.000 0.463 230 E N 0.895 121.209 120.200 0.190 0.000 2.210 230 E HA 0.618 4.968 4.350 0.000 0.000 0.266 230 E C -0.228 176.426 176.600 0.091 0.000 0.883 230 E CA -0.667 55.802 56.400 0.115 0.000 0.761 230 E CB 2.388 32.129 29.700 0.068 0.000 1.156 230 E HN 0.833 nan 8.360 nan 0.000 0.412 231 G N 1.277 110.122 108.800 0.075 0.000 3.175 231 G HA2 0.139 4.099 3.960 0.000 0.000 0.255 231 G HA3 0.139 4.099 3.960 0.000 0.000 0.255 231 G C 0.237 175.156 174.900 0.033 0.000 1.352 231 G CA -0.351 44.777 45.100 0.048 0.000 1.037 231 G HN 0.514 nan 8.290 nan 0.000 0.556 232 E N -0.596 119.616 120.200 0.020 0.000 2.152 232 E HA -0.020 4.330 4.350 0.000 0.000 0.192 232 E C 2.012 178.620 176.600 0.012 0.000 0.983 232 E CA 0.750 57.156 56.400 0.011 0.000 0.818 232 E CB 0.151 29.852 29.700 0.002 0.000 0.758 232 E HN 0.338 nan 8.360 nan 0.000 0.467 233 R N -0.555 119.956 120.500 0.017 0.000 2.517 233 R HA 0.228 4.568 4.340 0.000 0.000 0.265 233 R C -0.374 175.945 176.300 0.031 0.000 0.921 233 R CA 0.026 56.135 56.100 0.014 0.000 1.054 233 R CB 1.746 32.046 30.300 -0.001 0.000 1.340 233 R HN -0.128 nan 8.270 nan 0.000 0.551 234 V N 1.252 121.198 119.914 0.053 0.000 2.638 234 V HA 0.329 4.449 4.120 0.000 0.000 0.306 234 V C -0.446 175.712 176.094 0.108 0.000 1.052 234 V CA -0.638 61.714 62.300 0.086 0.000 0.885 234 V CB 2.315 34.211 31.823 0.121 0.000 0.999 234 V HN -0.015 nan 8.190 nan 0.000 0.424 235 T N 4.935 119.547 114.554 0.096 0.000 2.771 235 T HA 0.366 4.716 4.350 0.000 0.000 0.281 235 T C -1.037 173.766 174.700 0.171 0.000 0.982 235 T CA -0.211 61.955 62.100 0.110 0.000 0.978 235 T CB 0.779 69.659 68.868 0.021 0.000 0.930 235 T HN 0.647 nan 8.240 nan 0.000 0.447 236 W N 5.894 127.218 121.300 0.039 0.000 2.475 236 W HA 0.620 5.280 4.660 0.000 0.000 0.317 236 W C -1.901 174.626 176.519 0.012 0.000 1.046 236 W CA -1.418 55.959 57.345 0.054 0.000 1.215 236 W CB 0.514 30.062 29.460 0.145 0.000 1.335 236 W HN 0.495 nan 8.180 nan 0.000 0.471 237 I N 5.169 125.724 120.570 -0.025 0.000 2.382 237 I HA 0.026 4.196 4.170 0.000 0.000 0.286 237 I C 0.025 176.071 176.117 -0.119 0.000 1.002 237 I CA -0.620 60.661 61.300 -0.031 0.000 1.135 237 I CB 1.904 39.850 38.000 -0.090 0.000 1.288 237 I HN 0.274 nan 8.210 nan 0.000 0.448 238 Q N 5.722 125.524 119.800 0.004 0.000 2.369 238 Q HA 0.445 4.785 4.340 0.000 0.000 0.247 238 Q C -0.222 175.640 176.000 -0.230 0.000 1.083 238 Q CA -0.275 55.417 55.803 -0.184 0.000 0.905 238 Q CB 0.918 29.451 28.738 -0.341 0.000 1.305 238 Q HN 0.698 nan 8.270 nan 0.000 0.465 239 A N 2.991 125.701 122.820 -0.183 0.000 2.491 239 A HA 0.253 4.573 4.320 0.000 0.000 0.261 239 A C 0.927 178.540 177.584 0.048 0.000 1.101 239 A CA 0.339 52.340 52.037 -0.061 0.000 0.772 239 A CB 0.184 19.149 19.000 -0.058 0.000 1.043 239 A HN 0.928 nan 8.150 nan 0.000 0.501 240 S N 1.534 117.335 115.700 0.168 0.000 2.503 240 S HA 0.197 4.667 4.470 0.000 0.000 0.217 240 S C 0.685 175.403 174.600 0.197 0.000 0.999 240 S CA 0.715 59.113 58.200 0.331 0.000 0.914 240 S CB 0.079 63.478 63.200 0.331 0.000 0.782 240 S HN 0.678 nan 8.310 nan 0.000 0.520 241 T N 1.127 115.751 114.554 0.118 0.000 2.900 241 T HA 0.481 4.831 4.350 0.000 0.000 0.303 241 T C 0.202 174.931 174.700 0.048 0.000 1.142 241 T CA -0.632 61.514 62.100 0.075 0.000 1.007 241 T CB 1.718 70.622 68.868 0.060 0.000 1.156 241 T HN 0.059 nan 8.240 nan 0.000 0.490 242 L N 3.330 124.574 121.223 0.035 0.000 2.141 242 L HA 0.040 4.380 4.340 0.000 0.000 0.209 242 L C 2.359 179.235 176.870 0.010 0.000 1.094 242 L CA 1.773 56.624 54.840 0.019 0.000 0.763 242 L CB -0.372 41.695 42.059 0.014 0.000 0.908 242 L HN 0.557 nan 8.230 nan 0.000 0.437 243 K N -0.495 119.912 120.400 0.012 0.000 2.062 243 K HA -0.147 4.173 4.320 0.000 0.000 0.205 243 K C 1.838 178.442 176.600 0.006 0.000 1.051 243 K CA 1.498 57.789 56.287 0.006 0.000 0.941 243 K CB -0.775 31.729 32.500 0.007 0.000 0.719 243 K HN 0.426 nan 8.250 nan 0.000 0.440 244 E N 1.061 121.269 120.200 0.013 0.000 2.065 244 E HA -0.219 4.131 4.350 0.000 0.000 0.201 244 E C 2.046 178.648 176.600 0.004 0.000 1.016 244 E CA 1.524 57.932 56.400 0.013 0.000 0.818 244 E CB -0.263 29.451 29.700 0.023 0.000 0.749 244 E HN 0.163 nan 8.360 nan 0.000 0.453 245 L N 0.996 122.219 121.223 -0.001 0.000 2.027 245 L HA -0.152 4.188 4.340 0.000 0.000 0.206 245 L C 2.065 178.928 176.870 -0.013 0.000 1.074 245 L CA 1.560 56.392 54.840 -0.014 0.000 0.745 245 L CB -0.436 41.611 42.059 -0.019 0.000 0.898 245 L HN 0.130 nan 8.230 nan 0.000 0.433 246 L N -0.469 120.748 121.223 -0.011 0.000 2.079 246 L HA -0.224 4.116 4.340 0.000 0.000 0.210 246 L C 2.282 179.142 176.870 -0.016 0.000 1.081 246 L CA 1.523 56.355 54.840 -0.014 0.000 0.752 246 L CB -1.052 41.000 42.059 -0.012 0.000 0.896 246 L HN 0.341 nan 8.230 nan 0.000 0.433 247 D N 0.243 120.635 120.400 -0.012 0.000 2.091 247 D HA -0.114 4.526 4.640 0.000 0.000 0.199 247 D C 2.441 178.726 176.300 -0.024 0.000 0.980 247 D CA 0.922 54.910 54.000 -0.019 0.000 0.831 247 D CB -0.322 40.471 40.800 -0.011 0.000 0.987 247 D HN 0.173 nan 8.370 nan 0.000 0.460 248 L N 0.406 121.633 121.223 0.008 0.000 2.021 248 L HA -0.262 4.078 4.340 0.000 0.000 0.215 248 L C 2.346 179.245 176.870 0.048 0.000 1.074 248 L CA 1.302 56.182 54.840 0.067 0.000 0.760 248 L CB -0.361 41.743 42.059 0.075 0.000 0.889 248 L HN -0.012 nan 8.230 nan 0.000 0.433 249 K N -0.104 120.301 120.400 0.008 0.000 2.148 249 K HA -0.091 4.229 4.320 0.000 0.000 0.204 249 K C 1.980 178.563 176.600 -0.028 0.000 1.050 249 K CA 1.312 57.597 56.287 -0.003 0.000 0.942 249 K CB -0.214 32.276 32.500 -0.017 0.000 0.724 249 K HN 0.294 nan 8.250 nan 0.000 0.446 250 A N 0.254 123.045 122.820 -0.049 0.000 1.929 250 A HA -0.141 4.179 4.320 0.000 0.000 0.216 250 A C 1.982 179.487 177.584 -0.133 0.000 1.176 250 A CA 1.264 53.260 52.037 -0.069 0.000 0.628 250 A CB -0.404 18.562 19.000 -0.057 0.000 0.816 250 A HN 0.422 nan 8.150 nan 0.000 0.444 251 Q N -0.856 118.814 119.800 -0.217 0.000 2.170 251 Q HA -0.101 4.239 4.340 0.000 0.000 0.203 251 Q C -0.198 175.386 176.000 -0.693 0.000 0.976 251 Q CA 1.094 56.599 55.803 -0.497 0.000 0.858 251 Q CB 0.007 28.328 28.738 -0.695 0.000 0.907 251 Q HN 0.781 nan 8.270 nan 0.000 0.433 252 H N -1.822 117.236 119.070 -0.020 0.000 2.538 252 H HA 0.177 4.733 4.556 0.000 0.000 0.239 252 H C -2.193 173.120 175.328 -0.026 0.000 1.401 252 H CA -1.793 54.243 56.048 -0.019 0.000 1.499 252 H CB 1.108 30.856 29.762 -0.023 0.000 1.624 252 H HN 0.086 nan 8.280 nan 0.000 0.524 253 P HA -0.132 nan 4.420 nan 0.000 0.226 253 P C 1.604 178.913 177.300 0.015 0.000 1.153 253 P CA 0.920 64.028 63.100 0.013 0.000 0.777 253 P CB 0.494 32.192 31.700 -0.004 0.000 0.794 254 E N 0.224 120.448 120.200 0.040 0.000 2.216 254 E HA -0.007 4.343 4.350 0.000 0.000 0.192 254 E C 0.820 177.425 176.600 0.009 0.000 0.988 254 E CA 0.168 56.588 56.400 0.034 0.000 0.834 254 E CB -1.102 28.636 29.700 0.063 0.000 0.772 254 E HN 0.025 nan 8.360 nan 0.000 0.479 255 A N 1.987 124.816 122.820 0.015 0.000 2.583 255 A HA -0.032 4.288 4.320 0.000 0.000 0.249 255 A C 0.044 177.566 177.584 -0.104 0.000 1.035 255 A CA 0.222 52.237 52.037 -0.037 0.000 0.777 255 A CB -0.205 18.780 19.000 -0.026 0.000 0.942 255 A HN 0.043 nan 8.150 nan 0.000 0.516 256 K N 2.305 122.611 120.400 -0.156 0.000 2.297 256 K HA 0.409 4.729 4.320 0.000 0.000 0.286 256 K C -0.340 176.117 176.600 -0.237 0.000 1.053 256 K CA 0.057 56.192 56.287 -0.255 0.000 0.940 256 K CB 0.541 32.794 32.500 -0.412 0.000 1.019 256 K HN 0.615 nan 8.250 nan 0.000 0.475 257 L N 4.759 125.855 121.223 -0.211 0.000 2.281 257 L HA 0.308 4.648 4.340 0.000 0.000 0.285 257 L C -0.523 176.220 176.870 -0.211 0.000 1.074 257 L CA -0.810 53.906 54.840 -0.208 0.000 0.817 257 L CB 0.995 42.969 42.059 -0.140 0.000 1.168 257 L HN 0.284 nan 8.230 nan 0.000 0.434 258 V N 5.146 124.891 119.914 -0.283 0.000 2.459 258 V HA 0.351 4.471 4.120 0.000 0.000 0.295 258 V C 0.565 176.576 176.094 -0.137 0.000 1.029 258 V CA -0.302 61.874 62.300 -0.206 0.000 0.874 258 V CB 2.240 33.905 31.823 -0.263 0.000 0.985 258 V HN 0.617 nan 8.190 nan 0.000 0.438 259 V N 3.441 123.337 119.914 -0.031 0.000 3.430 259 V HA 0.280 4.400 4.120 0.000 0.000 0.211 259 V C 1.980 178.118 176.094 0.075 0.000 1.173 259 V CA 1.213 63.524 62.300 0.018 0.000 1.310 259 V CB -0.231 31.601 31.823 0.014 0.000 1.361 259 V HN 0.858 nan 8.190 nan 0.000 0.512 260 G N -0.865 107.977 108.800 0.069 0.000 2.662 260 G HA2 -0.051 3.909 3.960 0.000 0.000 0.212 260 G HA3 -0.051 3.909 3.960 0.000 0.000 0.212 260 G C 0.756 175.715 174.900 0.098 0.000 1.141 260 G CA 0.868 46.018 45.100 0.084 0.000 0.797 260 G HN 0.610 nan 8.290 nan 0.000 0.531 261 N N -0.712 118.046 118.700 0.096 0.000 2.909 261 N HA -0.234 4.506 4.740 0.000 0.000 0.242 261 N C 1.498 177.071 175.510 0.104 0.000 0.975 261 N CA 1.973 55.089 53.050 0.111 0.000 0.921 261 N CB -1.713 36.862 38.487 0.148 0.000 1.112 261 N HN 0.395 nan 8.380 nan 0.000 0.581 262 T N -3.708 110.901 114.554 0.093 0.000 3.055 262 T HA 0.010 4.360 4.350 0.000 0.000 0.265 262 T C 1.393 176.145 174.700 0.087 0.000 1.111 262 T CA 1.393 63.549 62.100 0.092 0.000 1.118 262 T CB 0.108 69.032 68.868 0.093 0.000 0.909 262 T HN 0.428 nan 8.240 nan 0.000 0.501 263 E N 1.071 121.318 120.200 0.079 0.000 2.110 263 E HA 0.124 4.474 4.350 0.000 0.000 0.193 263 E C 1.965 178.624 176.600 0.099 0.000 0.950 263 E CA 0.291 56.735 56.400 0.072 0.000 0.840 263 E CB -0.374 29.352 29.700 0.044 0.000 0.809 263 E HN 0.330 nan 8.360 nan 0.000 0.465 264 I N 1.319 121.944 120.570 0.092 0.000 2.353 264 I HA 0.005 4.175 4.170 0.000 0.000 0.248 264 I C 2.343 178.573 176.117 0.189 0.000 1.119 264 I CA 1.410 62.790 61.300 0.134 0.000 1.417 264 I CB -1.587 36.456 38.000 0.072 0.000 1.078 264 I HN 0.341 nan 8.210 nan 0.000 0.421 265 G N 1.576 110.472 108.800 0.160 0.000 2.442 265 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 265 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 265 G C 1.613 176.626 174.900 0.187 0.000 1.141 265 G CA 0.402 45.595 45.100 0.155 0.000 0.763 265 G HN 0.220 nan 8.290 nan 0.000 0.554 266 I N 0.780 121.492 120.570 0.236 0.000 2.406 266 I HA -0.026 4.144 4.170 0.000 0.000 0.249 266 I C 2.525 178.836 176.117 0.324 0.000 1.122 266 I CA 0.853 62.376 61.300 0.371 0.000 1.431 266 I CB -1.027 37.117 38.000 0.240 0.000 1.087 266 I HN 0.331 nan 8.210 nan 0.000 0.424 267 E N 0.396 120.740 120.200 0.239 0.000 2.106 267 E HA -0.153 4.197 4.350 0.000 0.000 0.192 267 E C 2.334 179.031 176.600 0.161 0.000 0.984 267 E CA 1.050 57.590 56.400 0.233 0.000 0.806 267 E CB -0.032 29.858 29.700 0.317 0.000 0.750 267 E HN 0.431 nan 8.360 nan 0.000 0.458 268 M N 0.500 120.189 119.600 0.148 0.000 2.132 268 M HA -0.152 4.328 4.480 0.000 0.000 0.263 268 M C 2.433 178.700 176.300 -0.055 0.000 1.065 268 M CA 1.406 56.721 55.300 0.026 0.000 1.122 268 M CB -0.203 32.436 32.600 0.066 0.000 1.365 268 M HN -0.069 nan 8.290 nan 0.000 0.411 269 K N 0.164 120.502 120.400 -0.103 0.000 2.067 269 K HA -0.026 4.294 4.320 0.000 0.000 0.203 269 K C 1.440 177.792 176.600 -0.414 0.000 1.048 269 K CA 1.224 57.290 56.287 -0.368 0.000 0.954 269 K CB 0.137 32.217 32.500 -0.701 0.000 0.737 269 K HN 0.151 nan 8.250 nan 0.000 0.444 270 F N 0.287 120.252 119.950 0.025 0.000 2.582 270 F HA 0.218 4.745 4.527 0.000 0.000 0.290 270 F C 2.097 177.911 175.800 0.023 0.000 1.115 270 F CA 0.240 58.254 58.000 0.023 0.000 1.445 270 F CB 0.401 39.417 39.000 0.028 0.000 1.126 270 F HN -0.078 nan 8.300 nan 0.000 0.574 271 K N 0.130 120.634 120.400 0.174 0.000 2.355 271 K HA 0.056 4.376 4.320 0.000 0.000 0.198 271 K C -0.063 176.559 176.600 0.035 0.000 1.039 271 K CA 0.281 56.635 56.287 0.111 0.000 1.075 271 K CB 0.184 32.764 32.500 0.133 0.000 0.870 271 K HN 0.009 nan 8.250 nan 0.000 0.540 272 N N 2.648 121.344 118.700 -0.007 0.000 2.725 272 N HA -0.149 4.591 4.740 0.000 0.000 0.251 272 N C -1.203 174.231 175.510 -0.126 0.000 1.031 272 N CA 0.865 53.875 53.050 -0.066 0.000 0.720 272 N CB -0.794 37.664 38.487 -0.049 0.000 0.930 272 N HN 0.423 nan 8.380 nan 0.000 0.543 273 Q N 0.555 120.237 119.800 -0.196 0.000 2.256 273 Q HA 0.400 4.740 4.340 0.000 0.000 0.254 273 Q C 0.238 175.861 176.000 -0.627 0.000 0.916 273 Q CA -0.570 54.956 55.803 -0.462 0.000 0.932 273 Q CB 1.887 30.274 28.738 -0.585 0.000 1.207 273 Q HN 0.373 nan 8.270 nan 0.000 0.426 274 L N 3.242 124.112 121.223 -0.588 0.000 2.272 274 L HA 0.485 4.825 4.340 0.000 0.000 0.289 274 L C -1.510 175.012 176.870 -0.580 0.000 1.032 274 L CA -0.116 54.458 54.840 -0.443 0.000 0.810 274 L CB 0.367 42.303 42.059 -0.204 0.000 1.205 274 L HN 0.375 nan 8.230 nan 0.000 0.422 275 F N 6.789 126.748 119.950 0.014 0.000 2.347 275 F HA 0.472 4.999 4.527 0.000 0.000 0.366 275 F C -1.375 174.428 175.800 0.004 0.000 1.107 275 F CA -1.417 56.587 58.000 0.006 0.000 1.058 275 F CB 1.107 40.107 39.000 -0.001 0.000 1.236 275 F HN 0.483 nan 8.300 nan 0.000 0.456 276 P HA -0.032 nan 4.420 nan 0.000 0.242 276 P C -0.103 177.225 177.300 0.045 0.000 1.197 276 P CA 0.697 63.835 63.100 0.064 0.000 0.765 276 P CB 0.338 32.060 31.700 0.036 0.000 0.936 277 M N 0.304 119.932 119.600 0.045 0.000 2.183 277 M HA 0.406 4.886 4.480 0.000 0.000 0.277 277 M C -1.862 174.408 176.300 -0.049 0.000 0.995 277 M CA -0.801 54.478 55.300 -0.036 0.000 0.969 277 M CB 1.374 33.909 32.600 -0.108 0.000 1.659 277 M HN -0.304 nan 8.290 nan 0.000 0.462 278 I N 5.563 126.074 120.570 -0.097 0.000 2.530 278 I HA 0.564 4.734 4.170 0.000 0.000 0.297 278 I C -0.960 174.911 176.117 -0.411 0.000 1.011 278 I CA -0.732 60.414 61.300 -0.257 0.000 1.107 278 I CB 2.010 39.837 38.000 -0.289 0.000 1.285 278 I HN 0.658 nan 8.210 nan 0.000 0.436 279 I N 5.397 125.705 120.570 -0.437 0.000 2.406 279 I HA 0.274 4.444 4.170 0.000 0.000 0.290 279 I C -0.531 175.256 176.117 -0.551 0.000 0.999 279 I CA -0.477 60.561 61.300 -0.437 0.000 1.124 279 I CB 1.802 39.663 38.000 -0.232 0.000 1.289 279 I HN 0.537 nan 8.210 nan 0.000 0.441 280 C N 9.138 128.048 119.300 -0.651 0.000 2.223 280 C HA 0.506 4.966 4.460 0.000 0.000 0.324 280 C C -1.340 173.492 174.990 -0.263 0.000 1.196 280 C CA -1.657 57.081 59.018 -0.466 0.000 1.628 280 C CB 0.337 27.834 27.740 -0.405 0.000 2.229 280 C HN 0.645 nan 8.230 nan 0.000 0.486 281 P HA 0.116 nan 4.420 nan 0.000 0.257 281 P C 1.035 178.328 177.300 -0.012 0.000 1.281 281 P CA 0.578 63.628 63.100 -0.083 0.000 0.826 281 P CB 0.099 31.762 31.700 -0.062 0.000 1.237 282 A N -0.768 122.041 122.820 -0.018 0.000 2.067 282 A HA -0.103 4.217 4.320 0.000 0.000 0.219 282 A C 1.604 179.341 177.584 0.255 0.000 1.158 282 A CA 0.747 52.837 52.037 0.088 0.000 0.661 282 A CB -1.366 17.690 19.000 0.093 0.000 0.801 282 A HN 0.175 nan 8.150 nan 0.000 0.452 283 W N -0.051 121.284 121.300 0.058 0.000 2.770 283 W HA 0.268 4.928 4.660 0.000 0.000 0.256 283 W C 0.429 176.968 176.519 0.034 0.000 1.291 283 W CA -0.861 56.515 57.345 0.051 0.000 1.396 283 W CB -0.661 28.836 29.460 0.061 0.000 1.114 283 W HN 0.093 nan 8.180 nan 0.000 0.637 284 I N 3.817 124.533 120.570 0.243 0.000 2.581 284 I HA 0.001 4.171 4.170 0.000 0.000 0.285 284 I C -1.855 174.324 176.117 0.103 0.000 1.129 284 I CA -1.418 59.969 61.300 0.145 0.000 1.397 284 I CB 0.192 38.245 38.000 0.089 0.000 1.399 284 I HN -0.495 nan 8.210 nan 0.000 0.537 285 P HA 0.208 nan 4.420 nan 0.000 0.276 285 P C -0.247 177.075 177.300 0.036 0.000 1.243 285 P CA 0.245 63.376 63.100 0.051 0.000 0.768 285 P CB 1.125 32.846 31.700 0.035 0.000 0.856 286 E N 0.947 121.163 120.200 0.027 0.000 3.408 286 E HA -0.113 4.237 4.350 0.000 0.000 0.128 286 E C 1.030 177.639 176.600 0.015 0.000 0.681 286 E CA 0.074 56.483 56.400 0.013 0.000 3.040 286 E CB -1.748 27.959 29.700 0.012 0.000 1.212 286 E HN 0.176 nan 8.360 nan 0.000 0.760 287 L N 1.476 122.716 121.223 0.028 0.000 2.478 287 L HA 0.126 4.466 4.340 0.000 0.000 0.223 287 L C 1.097 177.994 176.870 0.044 0.000 1.140 287 L CA 0.857 55.715 54.840 0.030 0.000 0.842 287 L CB -0.190 41.888 42.059 0.031 0.000 0.953 287 L HN 0.242 nan 8.230 nan 0.000 0.452 288 N N -0.318 118.412 118.700 0.050 0.000 2.171 288 N HA 0.159 4.899 4.740 0.000 0.000 0.212 288 N C 0.517 176.056 175.510 0.049 0.000 1.184 288 N CA -0.026 53.059 53.050 0.059 0.000 0.888 288 N CB 1.008 39.535 38.487 0.067 0.000 1.038 288 N HN 0.076 nan 8.380 nan 0.000 0.517 289 A N 1.326 124.160 122.820 0.024 0.000 2.462 289 A HA 0.362 4.682 4.320 0.000 0.000 0.243 289 A C 0.193 177.758 177.584 -0.033 0.000 1.076 289 A CA 0.221 52.256 52.037 -0.003 0.000 0.773 289 A CB 0.482 19.470 19.000 -0.020 0.000 1.010 289 A HN -0.021 nan 8.150 nan 0.000 0.493 290 V N 3.348 123.226 119.914 -0.060 0.000 2.407 290 V HA 0.385 4.505 4.120 0.000 0.000 0.291 290 V C -0.332 175.653 176.094 -0.183 0.000 1.018 290 V CA -0.306 61.880 62.300 -0.191 0.000 0.842 290 V CB 1.215 32.963 31.823 -0.125 0.000 0.996 290 V HN 1.013 nan 8.190 nan 0.000 0.426 291 E N 2.950 122.976 120.200 -0.291 0.000 2.224 291 E HA 0.468 4.818 4.350 0.000 0.000 0.265 291 E C -0.964 175.490 176.600 -0.243 0.000 0.878 291 E CA -0.653 55.651 56.400 -0.159 0.000 0.759 291 E CB 1.526 31.152 29.700 -0.123 0.000 1.164 291 E HN 0.697 nan 8.360 nan 0.000 0.414 292 H N 2.310 121.293 119.070 -0.146 0.000 2.640 292 H HA 0.335 4.891 4.556 0.000 0.000 0.297 292 H C 0.187 175.506 175.328 -0.015 0.000 1.073 292 H CA -0.500 55.497 56.048 -0.084 0.000 1.305 292 H CB 1.273 31.026 29.762 -0.015 0.000 1.404 292 H HN 0.628 nan 8.280 nan 0.000 0.459 293 G N 2.830 111.670 108.800 0.066 0.000 2.642 293 G HA2 0.165 4.125 3.960 0.000 0.000 0.291 293 G HA3 0.165 4.125 3.960 0.000 0.000 0.291 293 G C -1.276 173.734 174.900 0.183 0.000 1.345 293 G CA -1.126 44.019 45.100 0.075 0.000 1.043 293 G HN 0.323 nan 8.290 nan 0.000 0.528 294 P HA 0.004 nan 4.420 nan 0.000 0.222 294 P C 0.800 178.224 177.300 0.207 0.000 1.153 294 P CA 1.030 64.212 63.100 0.135 0.000 0.798 294 P CB 0.450 32.183 31.700 0.056 0.000 0.796 295 E N -0.305 119.982 120.200 0.144 0.000 2.364 295 E HA 0.303 4.653 4.350 0.000 0.000 0.196 295 E C 1.325 177.929 176.600 0.007 0.000 0.990 295 E CA 0.554 57.015 56.400 0.102 0.000 0.886 295 E CB 0.575 30.271 29.700 -0.006 0.000 0.866 295 E HN 0.273 nan 8.360 nan 0.000 0.493 296 G N 0.843 109.511 108.800 -0.220 0.000 2.320 296 G HA2 0.376 4.336 3.960 0.000 0.000 0.296 296 G HA3 0.376 4.336 3.960 0.000 0.000 0.296 296 G C -1.615 172.961 174.900 -0.539 0.000 1.306 296 G CA -1.016 43.648 45.100 -0.727 0.000 0.836 296 G HN -0.008 nan 8.290 nan 0.000 0.517 297 I N 1.481 121.758 120.570 -0.488 0.000 2.354 297 I HA 0.495 4.665 4.170 0.000 0.000 0.292 297 I C 0.438 176.162 176.117 -0.655 0.000 0.989 297 I CA -0.682 60.242 61.300 -0.626 0.000 1.188 297 I CB 1.821 39.299 38.000 -0.871 0.000 1.342 297 I HN 0.434 nan 8.210 nan 0.000 0.457 298 S N 6.820 122.115 115.700 -0.676 0.000 2.462 298 S HA 0.642 5.112 4.470 0.000 0.000 0.294 298 S C -0.902 173.274 174.600 -0.706 0.000 1.144 298 S CA -0.418 57.472 58.200 -0.517 0.000 1.088 298 S CB 0.425 63.448 63.200 -0.295 0.000 1.009 298 S HN 0.333 nan 8.310 nan 0.000 0.484 299 F N 2.530 122.369 119.950 -0.184 0.000 2.458 299 F HA 0.559 5.086 4.527 0.000 0.000 0.336 299 F C 1.274 177.006 175.800 -0.114 0.000 1.114 299 F CA -0.646 57.267 58.000 -0.146 0.000 0.987 299 F CB 1.431 40.340 39.000 -0.150 0.000 1.130 299 F HN 0.791 nan 8.300 nan 0.000 0.458 300 G N 0.840 109.688 108.800 0.079 0.000 2.559 300 G HA2 0.295 4.255 3.960 0.000 0.000 0.235 300 G HA3 0.295 4.255 3.960 0.000 0.000 0.235 300 G C 0.772 175.703 174.900 0.052 0.000 1.266 300 G CA 0.020 45.146 45.100 0.043 0.000 0.847 300 G HN 0.948 nan 8.290 nan 0.000 0.583 301 A N 1.559 124.393 122.820 0.022 0.000 2.119 301 A HA 0.307 4.627 4.320 0.000 0.000 0.217 301 A C 2.444 180.039 177.584 0.019 0.000 1.153 301 A CA 1.847 53.892 52.037 0.014 0.000 0.692 301 A CB -0.131 18.872 19.000 0.005 0.000 0.799 301 A HN 1.242 nan 8.150 nan 0.000 0.458 302 A N -1.302 121.534 122.820 0.027 0.000 2.218 302 A HA 0.230 4.550 4.320 0.000 0.000 0.209 302 A C 0.941 178.545 177.584 0.033 0.000 1.168 302 A CA 0.073 52.129 52.037 0.031 0.000 0.804 302 A CB -0.864 18.161 19.000 0.042 0.000 0.834 302 A HN 0.455 nan 8.150 nan 0.000 0.482 303 C N 1.448 120.769 119.300 0.034 0.000 2.563 303 C HA 0.389 4.849 4.460 0.000 0.000 0.411 303 C C 1.378 176.350 174.990 -0.030 0.000 1.386 303 C CA -0.446 58.584 59.018 0.020 0.000 1.703 303 C CB -1.096 26.674 27.740 0.048 0.000 2.596 303 C HN 0.638 nan 8.230 nan 0.000 0.605 304 A N 4.095 126.898 122.820 -0.028 0.000 2.425 304 A HA 0.366 4.686 4.320 0.000 0.000 0.249 304 A C 1.100 178.616 177.584 -0.113 0.000 1.084 304 A CA -0.388 51.622 52.037 -0.044 0.000 0.781 304 A CB 0.125 19.115 19.000 -0.017 0.000 1.019 304 A HN 0.967 nan 8.150 nan 0.000 0.490 305 L N 2.175 123.319 121.223 -0.132 0.000 2.187 305 L HA -0.208 4.132 4.340 0.000 0.000 0.213 305 L C 2.747 179.484 176.870 -0.221 0.000 1.100 305 L CA 1.798 56.502 54.840 -0.227 0.000 0.765 305 L CB -0.427 41.446 42.059 -0.310 0.000 0.904 305 L HN 0.976 nan 8.230 nan 0.000 0.437 306 S N -1.990 113.625 115.700 -0.142 0.000 2.406 306 S HA -0.105 4.365 4.470 0.000 0.000 0.228 306 S C 2.094 176.636 174.600 -0.097 0.000 1.020 306 S CA 1.012 59.147 58.200 -0.108 0.000 0.965 306 S CB -0.059 63.107 63.200 -0.057 0.000 0.798 306 S HN 0.270 nan 8.310 nan 0.000 0.488 307 S N 1.453 117.098 115.700 -0.092 0.000 2.356 307 S HA -0.031 4.439 4.470 0.000 0.000 0.223 307 S C 1.973 176.490 174.600 -0.139 0.000 1.032 307 S CA 1.285 59.445 58.200 -0.068 0.000 1.005 307 S CB -0.653 62.531 63.200 -0.025 0.000 0.867 307 S HN 0.442 nan 8.310 nan 0.000 0.449 308 V N 1.705 121.423 119.914 -0.327 0.000 2.231 308 V HA -0.282 3.838 4.120 0.000 0.000 0.248 308 V C 2.389 178.281 176.094 -0.338 0.000 1.054 308 V CA 2.365 64.288 62.300 -0.627 0.000 1.015 308 V CB -0.805 30.557 31.823 -0.768 0.000 0.638 308 V HN 0.525 nan 8.190 nan 0.000 0.444 309 E N 0.027 120.078 120.200 -0.248 0.000 2.086 309 E HA -0.336 4.015 4.350 0.000 0.000 0.205 309 E C 2.358 178.898 176.600 -0.101 0.000 1.027 309 E CA 2.286 58.589 56.400 -0.162 0.000 0.830 309 E CB -0.233 29.383 29.700 -0.139 0.000 0.751 309 E HN 0.519 nan 8.360 nan 0.000 0.456 310 K N -0.642 119.713 120.400 -0.074 0.000 2.026 310 K HA -0.139 4.181 4.320 0.000 0.000 0.208 310 K C 2.180 178.777 176.600 -0.004 0.000 1.048 310 K CA 1.815 58.085 56.287 -0.029 0.000 0.929 310 K CB -0.183 32.309 32.500 -0.013 0.000 0.713 310 K HN 0.159 nan 8.250 nan 0.000 0.439 311 T N 1.947 116.512 114.554 0.019 0.000 2.652 311 T HA -0.158 4.192 4.350 0.000 0.000 0.267 311 T C 1.716 176.411 174.700 -0.009 0.000 1.039 311 T CA 1.262 63.405 62.100 0.071 0.000 1.153 311 T CB -0.148 68.858 68.868 0.231 0.000 0.863 311 T HN 0.065 nan 8.240 nan 0.000 0.428 312 L N 0.528 121.702 121.223 -0.081 0.000 2.141 312 L HA 0.108 4.448 4.340 0.000 0.000 0.209 312 L C 2.247 179.077 176.870 -0.066 0.000 1.094 312 L CA 1.205 55.938 54.840 -0.178 0.000 0.763 312 L CB -0.905 41.034 42.059 -0.200 0.000 0.908 312 L HN 0.272 nan 8.230 nan 0.000 0.437 313 L N -1.296 119.908 121.223 -0.032 0.000 2.141 313 L HA -0.195 4.145 4.340 0.000 0.000 0.209 313 L C 2.370 179.251 176.870 0.018 0.000 1.094 313 L CA 0.836 55.677 54.840 0.001 0.000 0.763 313 L CB -0.295 41.762 42.059 -0.003 0.000 0.908 313 L HN 0.278 nan 8.230 nan 0.000 0.437 314 E N 0.074 120.285 120.200 0.018 0.000 2.028 314 E HA -0.203 4.147 4.350 0.000 0.000 0.191 314 E C 2.341 178.974 176.600 0.055 0.000 0.988 314 E CA 1.281 57.702 56.400 0.035 0.000 0.799 314 E CB -0.199 29.526 29.700 0.042 0.000 0.755 314 E HN 0.457 nan 8.360 nan 0.000 0.447 315 A N 0.608 123.462 122.820 0.057 0.000 1.892 315 A HA -0.208 4.112 4.320 0.000 0.000 0.218 315 A C 2.491 180.173 177.584 0.164 0.000 1.188 315 A CA 1.640 53.750 52.037 0.122 0.000 0.631 315 A CB -0.917 18.104 19.000 0.034 0.000 0.822 315 A HN 0.160 nan 8.150 nan 0.000 0.447 316 V N -0.386 119.611 119.914 0.139 0.000 2.343 316 V HA -0.238 3.882 4.120 0.000 0.000 0.247 316 V C 2.943 179.094 176.094 0.095 0.000 1.051 316 V CA 2.014 64.400 62.300 0.142 0.000 1.036 316 V CB -1.062 30.830 31.823 0.116 0.000 0.654 316 V HN 0.631 nan 8.190 nan 0.000 0.451 317 A N -1.166 121.695 122.820 0.069 0.000 2.119 317 A HA -0.070 4.250 4.320 0.000 0.000 0.216 317 A C 2.181 179.791 177.584 0.044 0.000 1.152 317 A CA 1.253 53.319 52.037 0.049 0.000 0.708 317 A CB -0.147 18.875 19.000 0.036 0.000 0.805 317 A HN 0.553 nan 8.150 nan 0.000 0.460 318 K N -1.322 119.110 120.400 0.053 0.000 2.425 318 K HA 0.376 4.696 4.320 0.000 0.000 0.201 318 K C -0.168 176.458 176.600 0.043 0.000 1.128 318 K CA -0.107 56.204 56.287 0.040 0.000 1.000 318 K CB 0.411 32.931 32.500 0.032 0.000 0.961 318 K HN 0.329 nan 8.250 nan 0.000 0.555 319 L N 1.895 123.161 121.223 0.071 0.000 2.358 319 L HA 0.407 4.747 4.340 0.000 0.000 0.268 319 L C -2.344 174.553 176.870 0.045 0.000 1.032 319 L CA -2.429 52.447 54.840 0.061 0.000 0.805 319 L CB 0.588 42.721 42.059 0.123 0.000 1.253 319 L HN -0.199 nan 8.230 nan 0.000 0.452 320 P HA 0.111 nan 4.420 nan 0.000 0.271 320 P C 0.508 177.820 177.300 0.021 0.000 1.220 320 P CA -0.183 62.921 63.100 0.007 0.000 0.768 320 P CB 0.714 32.401 31.700 -0.022 0.000 0.848 321 T N 1.268 115.842 114.554 0.034 0.000 2.714 321 T HA -0.312 4.038 4.350 0.000 0.000 0.268 321 T C 2.159 176.880 174.700 0.034 0.000 1.036 321 T CA 2.501 64.630 62.100 0.048 0.000 1.148 321 T CB -0.747 68.155 68.868 0.057 0.000 0.856 321 T HN 0.626 nan 8.240 nan 0.000 0.462 322 Q N 1.195 121.000 119.800 0.008 0.000 2.226 322 Q HA -0.075 4.266 4.340 0.000 0.000 0.204 322 Q C 2.191 178.141 176.000 -0.082 0.000 0.975 322 Q CA 1.216 56.997 55.803 -0.037 0.000 0.866 322 Q CB -0.501 28.209 28.738 -0.046 0.000 0.915 322 Q HN 0.378 nan 8.270 nan 0.000 0.440 323 K N 0.217 120.580 120.400 -0.063 0.000 2.305 323 K HA -0.016 4.304 4.320 0.000 0.000 0.199 323 K C 1.677 178.222 176.600 -0.092 0.000 1.047 323 K CA 1.573 57.813 56.287 -0.079 0.000 0.976 323 K CB 0.353 32.795 32.500 -0.098 0.000 0.765 323 K HN 0.691 nan 8.250 nan 0.000 0.474 324 T N -1.624 112.911 114.554 -0.031 0.000 3.243 324 T HA 0.224 4.574 4.350 0.000 0.000 0.264 324 T C 1.008 175.685 174.700 -0.038 0.000 1.000 324 T CA -0.342 61.760 62.100 0.003 0.000 0.901 324 T CB 0.408 69.415 68.868 0.232 0.000 1.083 324 T HN -0.061 nan 8.240 nan 0.000 0.559 325 E N 1.167 121.307 120.200 -0.101 0.000 2.072 325 E HA -0.054 4.296 4.350 0.000 0.000 0.191 325 E C 2.146 178.692 176.600 -0.090 0.000 0.985 325 E CA 0.942 57.337 56.400 -0.009 0.000 0.801 325 E CB -0.098 29.626 29.700 0.039 0.000 0.750 325 E HN 0.473 nan 8.360 nan 0.000 0.452 326 V N 1.188 120.880 119.914 -0.370 0.000 2.379 326 V HA -0.203 3.917 4.120 0.000 0.000 0.245 326 V C 2.181 178.103 176.094 -0.287 0.000 1.044 326 V CA 1.312 63.181 62.300 -0.719 0.000 1.036 326 V CB -0.670 30.706 31.823 -0.744 0.000 0.664 326 V HN 0.077 nan 8.190 nan 0.000 0.453 327 F N 0.988 120.839 119.950 -0.165 0.000 2.154 327 F HA -0.143 4.384 4.527 0.000 0.000 0.301 327 F C 2.540 178.308 175.800 -0.053 0.000 1.087 327 F CA 1.272 59.226 58.000 -0.076 0.000 1.274 327 F CB -0.950 38.044 39.000 -0.010 0.000 1.009 327 F HN 0.093 nan 8.300 nan 0.000 0.485 328 R N -0.468 120.121 120.500 0.149 0.000 2.193 328 R HA 0.029 4.369 4.340 0.000 0.000 0.213 328 R C 2.496 178.838 176.300 0.070 0.000 1.055 328 R CA 0.714 56.874 56.100 0.100 0.000 0.995 328 R CB -0.694 29.666 30.300 0.099 0.000 0.893 328 R HN 0.358 nan 8.270 nan 0.000 0.459 329 G N 0.267 109.113 108.800 0.077 0.000 2.394 329 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 329 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 329 G C 1.398 176.319 174.900 0.035 0.000 1.165 329 G CA 0.328 45.510 45.100 0.137 0.000 0.784 329 G HN 0.077 nan 8.290 nan 0.000 0.535 330 V N 1.177 121.081 119.914 -0.016 0.000 2.332 330 V HA -0.146 3.974 4.120 0.000 0.000 0.248 330 V C 2.869 178.933 176.094 -0.050 0.000 1.055 330 V CA 1.377 63.651 62.300 -0.043 0.000 1.038 330 V CB -0.486 31.348 31.823 0.019 0.000 0.651 330 V HN 0.320 nan 8.190 nan 0.000 0.450 331 L N -0.515 120.697 121.223 -0.017 0.000 2.201 331 L HA -0.110 4.230 4.340 0.000 0.000 0.212 331 L C 2.682 179.540 176.870 -0.020 0.000 1.105 331 L CA 1.085 55.910 54.840 -0.025 0.000 0.775 331 L CB -0.442 41.619 42.059 0.003 0.000 0.913 331 L HN 0.331 nan 8.230 nan 0.000 0.440 332 E N -0.287 119.904 120.200 -0.016 0.000 2.158 332 E HA -0.133 4.217 4.350 0.000 0.000 0.191 332 E C 2.240 178.833 176.600 -0.011 0.000 0.982 332 E CA 0.705 57.093 56.400 -0.019 0.000 0.823 332 E CB 0.078 29.747 29.700 -0.051 0.000 0.766 332 E HN 0.453 nan 8.360 nan 0.000 0.468 333 Q N 0.109 119.896 119.800 -0.021 0.000 2.123 333 Q HA -0.016 4.324 4.340 0.000 0.000 0.199 333 Q C 2.407 178.471 176.000 0.106 0.000 0.966 333 Q CA 0.645 56.462 55.803 0.025 0.000 0.845 333 Q CB -0.118 28.611 28.738 -0.015 0.000 0.907 333 Q HN 0.327 nan 8.270 nan 0.000 0.439 334 L N 0.165 121.383 121.223 -0.009 0.000 2.376 334 L HA -0.134 4.206 4.340 0.000 0.000 0.219 334 L C 2.958 179.843 176.870 0.025 0.000 1.133 334 L CA 0.834 55.623 54.840 -0.086 0.000 0.816 334 L CB -0.797 41.126 42.059 -0.228 0.000 0.933 334 L HN 0.153 nan 8.230 nan 0.000 0.449 335 R N 0.624 121.147 120.500 0.037 0.000 2.148 335 R HA -0.247 4.093 4.340 0.000 0.000 0.230 335 R C 1.590 177.942 176.300 0.085 0.000 1.120 335 R CA 2.236 58.364 56.100 0.046 0.000 0.902 335 R CB -2.007 28.317 30.300 0.040 0.000 0.839 335 R HN 0.580 nan 8.270 nan 0.000 0.431 336 W N -0.102 121.262 121.300 0.107 0.000 1.789 336 W HA 0.698 5.358 4.660 0.000 0.000 0.333 336 W C -0.257 176.351 176.519 0.148 0.000 0.724 336 W CA -1.443 55.965 57.345 0.106 0.000 2.024 336 W CB -0.618 28.887 29.460 0.075 0.000 2.064 336 W HN 0.468 nan 8.180 nan 0.000 0.390 337 F N 2.607 122.555 119.950 -0.003 0.000 2.477 337 F HA 0.582 5.109 4.527 0.000 0.000 0.335 337 F C 0.879 176.677 175.800 -0.003 0.000 1.130 337 F CA -0.293 57.703 58.000 -0.008 0.000 0.948 337 F CB 1.369 40.356 39.000 -0.021 0.000 1.154 337 F HN 0.877 nan 8.300 nan 0.000 0.439 338 A N 3.608 126.487 122.820 0.098 0.000 5.568 338 A HA 0.019 4.339 4.320 0.000 0.000 0.322 338 A C 0.653 178.305 177.584 0.115 0.000 1.802 338 A CA 1.223 53.325 52.037 0.107 0.000 0.727 338 A CB -1.894 17.234 19.000 0.214 0.000 1.362 338 A HN 1.697 nan 8.150 nan 0.000 0.396 339 G N -3.514 105.352 108.800 0.110 0.000 3.135 339 G HA2 0.548 4.508 3.960 0.000 0.000 0.278 339 G HA3 0.548 4.508 3.960 0.000 0.000 0.278 339 G C 0.366 175.311 174.900 0.076 0.000 1.302 339 G CA 0.372 45.522 45.100 0.083 0.000 0.880 339 G HN 0.745 nan 8.290 nan 0.000 0.574 340 K N -0.425 120.005 120.400 0.050 0.000 2.147 340 K HA -0.116 4.204 4.320 0.000 0.000 0.205 340 K C 2.529 179.152 176.600 0.039 0.000 1.049 340 K CA 1.360 57.668 56.287 0.035 0.000 0.936 340 K CB -0.067 32.448 32.500 0.025 0.000 0.722 340 K HN 0.341 nan 8.250 nan 0.000 0.446 341 Q N 0.588 120.415 119.800 0.045 0.000 2.020 341 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 341 Q C 2.240 178.274 176.000 0.057 0.000 0.982 341 Q CA 1.293 57.123 55.803 0.045 0.000 0.838 341 Q CB -0.396 28.368 28.738 0.043 0.000 0.899 341 Q HN 0.037 nan 8.270 nan 0.000 0.423 342 V N 0.950 120.909 119.914 0.074 0.000 2.358 342 V HA -0.231 3.889 4.120 0.000 0.000 0.246 342 V C 1.938 178.090 176.094 0.097 0.000 1.047 342 V CA 1.721 64.080 62.300 0.099 0.000 1.035 342 V CB -0.444 31.457 31.823 0.131 0.000 0.658 342 V HN 0.324 nan 8.190 nan 0.000 0.452 343 K N 0.093 120.542 120.400 0.081 0.000 2.147 343 K HA -0.102 4.218 4.320 0.000 0.000 0.205 343 K C 2.295 178.890 176.600 -0.008 0.000 1.049 343 K CA 1.488 57.781 56.287 0.010 0.000 0.936 343 K CB -0.262 32.218 32.500 -0.033 0.000 0.722 343 K HN 0.370 nan 8.250 nan 0.000 0.446 344 S N 0.685 116.394 115.700 0.014 0.000 2.447 344 S HA -0.083 4.387 4.470 0.000 0.000 0.233 344 S C 1.951 176.566 174.600 0.026 0.000 1.006 344 S CA 1.325 59.533 58.200 0.014 0.000 0.957 344 S CB 0.030 63.243 63.200 0.023 0.000 0.773 344 S HN 0.331 nan 8.310 nan 0.000 0.507 345 V N -2.284 117.653 119.914 0.038 0.000 3.359 345 V HA 0.573 4.693 4.120 0.000 0.000 0.245 345 V C 0.747 176.872 176.094 0.052 0.000 1.247 345 V CA 0.054 62.385 62.300 0.051 0.000 1.145 345 V CB -0.770 31.090 31.823 0.063 0.000 0.906 345 V HN 0.260 nan 8.190 nan 0.000 0.464 346 A N 2.781 125.635 122.820 0.058 0.000 2.548 346 A HA 0.504 4.824 4.320 0.000 0.000 0.247 346 A C 0.769 178.371 177.584 0.029 0.000 1.067 346 A CA 0.854 52.931 52.037 0.066 0.000 0.757 346 A CB -0.404 18.665 19.000 0.114 0.000 0.996 346 A HN 1.160 nan 8.150 nan 0.000 0.504 347 S N 3.028 118.749 115.700 0.036 0.000 2.601 347 S HA 0.384 4.854 4.470 0.000 0.000 0.271 347 S C 1.116 175.728 174.600 0.020 0.000 1.305 347 S CA -0.611 57.600 58.200 0.018 0.000 1.022 347 S CB 0.861 64.076 63.200 0.025 0.000 0.940 347 S HN 0.692 nan 8.310 nan 0.000 0.525 348 L N 2.103 123.323 121.223 -0.005 0.000 1.989 348 L HA -0.006 4.334 4.340 0.000 0.000 0.211 348 L C 2.553 179.467 176.870 0.074 0.000 1.071 348 L CA 2.028 56.879 54.840 0.018 0.000 0.749 348 L CB -1.220 40.813 42.059 -0.045 0.000 0.890 348 L HN 1.020 nan 8.230 nan 0.000 0.431 349 G N -1.490 107.338 108.800 0.047 0.000 2.471 349 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 349 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 349 G C 1.402 176.349 174.900 0.077 0.000 1.125 349 G CA 0.595 45.733 45.100 0.063 0.000 0.775 349 G HN 0.558 nan 8.290 nan 0.000 0.548 350 G N 0.678 109.516 108.800 0.064 0.000 2.403 350 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 350 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 350 G C 1.555 176.506 174.900 0.086 0.000 1.154 350 G CA 0.962 46.096 45.100 0.057 0.000 0.784 350 G HN 0.548 nan 8.290 nan 0.000 0.538 351 N N 0.067 118.839 118.700 0.120 0.000 2.142 351 N HA -0.007 4.733 4.740 0.000 0.000 0.186 351 N C 2.184 177.801 175.510 0.179 0.000 1.023 351 N CA 0.835 53.975 53.050 0.151 0.000 0.852 351 N CB -0.171 38.431 38.487 0.192 0.000 0.998 351 N HN 0.345 nan 8.380 nan 0.000 0.424 352 I N 0.484 121.194 120.570 0.234 0.000 2.142 352 I HA -0.231 3.939 4.170 0.000 0.000 0.240 352 I C 1.563 177.885 176.117 0.341 0.000 1.078 352 I CA 0.859 62.363 61.300 0.342 0.000 1.343 352 I CB -0.178 38.024 38.000 0.336 0.000 1.046 352 I HN 0.272 nan 8.210 nan 0.000 0.405 353 I N 0.055 120.757 120.570 0.221 0.000 2.876 353 I HA -0.115 4.055 4.170 0.000 0.000 0.264 353 I C 2.442 178.606 176.117 0.078 0.000 1.204 353 I CA 1.035 62.429 61.300 0.158 0.000 1.485 353 I CB -1.357 36.696 38.000 0.088 0.000 1.103 353 I HN 0.224 nan 8.210 nan 0.000 0.446 354 T N 1.611 116.200 114.554 0.059 0.000 2.737 354 T HA -0.139 4.211 4.350 0.000 0.000 0.269 354 T C 1.398 176.085 174.700 -0.021 0.000 1.040 354 T CA 1.518 63.620 62.100 0.003 0.000 1.142 354 T CB -0.272 68.602 68.868 0.010 0.000 0.861 354 T HN 0.554 nan 8.240 nan 0.000 0.456 355 A N 1.093 123.930 122.820 0.029 0.000 2.930 355 A HA -0.149 4.171 4.320 0.000 0.000 0.273 355 A C 0.912 178.388 177.584 -0.180 0.000 1.435 355 A CA 0.712 52.718 52.037 -0.052 0.000 0.780 355 A CB -2.307 16.731 19.000 0.064 0.000 1.034 355 A HN 0.522 nan 8.150 nan 0.000 0.562 356 S N -0.386 115.236 115.700 -0.130 0.000 2.560 356 S HA 0.407 4.877 4.470 0.000 0.000 0.284 356 S C -0.497 174.030 174.600 -0.123 0.000 1.327 356 S CA -0.430 57.701 58.200 -0.115 0.000 1.055 356 S CB 0.547 63.710 63.200 -0.061 0.000 0.868 356 S HN 0.331 nan 8.310 nan 0.000 0.506 357 P HA -0.008 nan 4.420 nan 0.000 0.225 357 P C 0.613 177.898 177.300 -0.025 0.000 1.148 357 P CA 0.941 64.026 63.100 -0.025 0.000 0.779 357 P CB -0.206 31.533 31.700 0.066 0.000 0.780 358 I N -6.084 114.469 120.570 -0.027 0.000 3.856 358 I HA 0.334 4.504 4.170 0.000 0.000 0.330 358 I C 0.240 176.330 176.117 -0.044 0.000 1.546 358 I CA -0.578 60.710 61.300 -0.020 0.000 1.132 358 I CB 0.177 38.173 38.000 -0.007 0.000 1.157 358 I HN -0.311 nan 8.210 nan 0.000 0.440 359 S N 1.676 117.341 115.700 -0.059 0.000 2.546 359 S HA 0.004 4.474 4.470 0.000 0.000 0.290 359 S C 0.970 175.548 174.600 -0.037 0.000 1.262 359 S CA 0.083 58.257 58.200 -0.044 0.000 1.083 359 S CB 0.242 63.409 63.200 -0.055 0.000 0.859 359 S HN 0.415 nan 8.310 nan 0.000 0.495 360 D N 4.160 124.559 120.400 -0.001 0.000 2.317 360 D HA 0.022 4.662 4.640 0.000 0.000 0.211 360 D C 1.455 177.712 176.300 -0.072 0.000 0.966 360 D CA 0.902 54.906 54.000 0.007 0.000 0.876 360 D CB 0.163 41.021 40.800 0.097 0.000 0.927 360 D HN 0.546 nan 8.370 nan 0.000 0.519 361 L N 0.061 121.203 121.223 -0.135 0.000 2.515 361 L HA 0.104 4.444 4.340 0.000 0.000 0.223 361 L C 1.866 178.335 176.870 -0.668 0.000 1.079 361 L CA 0.096 54.631 54.840 -0.507 0.000 0.857 361 L CB 0.059 41.823 42.059 -0.491 0.000 1.050 361 L HN -0.172 nan 8.230 nan 0.000 0.476 362 N N 0.425 119.000 118.700 -0.207 0.000 2.216 362 N HA -0.058 4.682 4.740 0.000 0.000 0.183 362 N C -0.905 174.635 175.510 0.050 0.000 1.017 362 N CA 1.039 54.108 53.050 0.033 0.000 0.861 362 N CB -0.980 37.533 38.487 0.044 0.000 0.986 362 N HN 0.170 nan 8.380 nan 0.000 0.428 363 P HA -0.065 nan 4.420 nan 0.000 0.216 363 P C 1.691 179.001 177.300 0.016 0.000 1.150 363 P CA 0.756 63.848 63.100 -0.013 0.000 0.837 363 P CB 0.112 31.771 31.700 -0.068 0.000 0.786 364 V N -1.441 118.447 119.914 -0.043 0.000 2.427 364 V HA -0.188 3.932 4.120 0.000 0.000 0.248 364 V C 2.180 178.387 176.094 0.189 0.000 1.051 364 V CA 1.594 63.958 62.300 0.108 0.000 1.048 364 V CB -1.297 30.483 31.823 -0.072 0.000 0.666 364 V HN 0.073 nan 8.190 nan 0.000 0.456 365 F N -1.186 118.816 119.950 0.087 0.000 2.206 365 F HA -0.146 4.381 4.527 0.000 0.000 0.298 365 F C 2.416 178.256 175.800 0.067 0.000 1.090 365 F CA 1.303 59.332 58.000 0.048 0.000 1.323 365 F CB -0.122 38.910 39.000 0.054 0.000 1.028 365 F HN 0.124 nan 8.300 nan 0.000 0.492 366 M N 0.483 120.263 119.600 0.301 0.000 2.081 366 M HA -0.121 4.359 4.480 0.000 0.000 0.261 366 M C 2.594 179.004 176.300 0.184 0.000 1.075 366 M CA 1.799 57.237 55.300 0.230 0.000 1.133 366 M CB -0.303 32.455 32.600 0.262 0.000 1.330 366 M HN 0.118 nan 8.290 nan 0.000 0.414 367 A N 0.244 123.171 122.820 0.179 0.000 1.915 367 A HA -0.246 4.075 4.320 0.000 0.000 0.220 367 A C 2.108 179.842 177.584 0.250 0.000 1.198 367 A CA 2.685 54.824 52.037 0.170 0.000 0.647 367 A CB -1.289 17.779 19.000 0.113 0.000 0.825 367 A HN 0.742 nan 8.150 nan 0.000 0.456 368 S N -1.751 114.121 115.700 0.288 0.000 2.593 368 S HA 0.373 4.843 4.470 0.000 0.000 0.217 368 S C 1.351 175.985 174.600 0.058 0.000 0.966 368 S CA 1.043 59.332 58.200 0.149 0.000 0.914 368 S CB -0.527 62.626 63.200 -0.079 0.000 0.776 368 S HN 2.043 nan 8.310 nan 0.000 0.523 369 G N 1.411 110.257 108.800 0.076 0.000 2.283 369 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 369 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 369 G C 0.136 175.019 174.900 -0.029 0.000 1.029 369 G CA 0.393 45.508 45.100 0.025 0.000 0.840 369 G HN 0.594 nan 8.290 nan 0.000 0.505 370 T N 0.875 115.414 114.554 -0.025 0.000 2.891 370 T HA 0.195 4.545 4.350 0.000 0.000 0.296 370 T C 0.923 175.517 174.700 -0.177 0.000 1.025 370 T CA 0.634 62.663 62.100 -0.118 0.000 1.149 370 T CB 0.452 69.207 68.868 -0.189 0.000 1.007 370 T HN 0.408 nan 8.240 nan 0.000 0.528 371 K N 3.748 124.039 120.400 -0.182 0.000 2.258 371 K HA 0.377 4.697 4.320 0.000 0.000 0.284 371 K C -0.268 176.200 176.600 -0.219 0.000 1.051 371 K CA -0.414 55.765 56.287 -0.180 0.000 0.923 371 K CB 0.892 33.309 32.500 -0.139 0.000 1.046 371 K HN 0.464 nan 8.250 nan 0.000 0.474 372 L N 2.498 123.573 121.223 -0.247 0.000 2.295 372 L HA 0.336 4.676 4.340 0.000 0.000 0.285 372 L C -0.017 176.748 176.870 -0.175 0.000 1.035 372 L CA -0.685 54.003 54.840 -0.253 0.000 0.806 372 L CB 1.703 43.527 42.059 -0.391 0.000 1.214 372 L HN 0.552 nan 8.230 nan 0.000 0.426 373 T N 4.457 118.932 114.554 -0.131 0.000 2.772 373 T HA 0.577 4.927 4.350 0.000 0.000 0.288 373 T C -0.106 174.556 174.700 -0.063 0.000 0.994 373 T CA -0.214 61.833 62.100 -0.089 0.000 0.951 373 T CB 0.782 69.603 68.868 -0.078 0.000 0.933 373 T HN 0.282 nan 8.240 nan 0.000 0.447 374 I N 3.619 124.161 120.570 -0.047 0.000 2.406 374 I HA 0.534 4.704 4.170 0.000 0.000 0.290 374 I C -0.453 175.653 176.117 -0.019 0.000 0.999 374 I CA -1.071 60.216 61.300 -0.021 0.000 1.124 374 I CB 1.770 39.769 38.000 -0.002 0.000 1.289 374 I HN 0.252 nan 8.210 nan 0.000 0.441 375 V N 4.511 124.416 119.914 -0.015 0.000 2.680 375 V HA 0.644 4.764 4.120 0.000 0.000 0.309 375 V C 0.031 176.117 176.094 -0.013 0.000 1.052 375 V CA -0.464 61.826 62.300 -0.016 0.000 0.908 375 V CB 1.863 33.677 31.823 -0.016 0.000 1.001 375 V HN 0.886 nan 8.190 nan 0.000 0.431 376 S N 3.473 119.165 115.700 -0.014 0.000 2.745 376 S HA 0.629 5.099 4.470 0.000 0.000 0.306 376 S C -0.322 174.268 174.600 -0.016 0.000 1.137 376 S CA -0.968 57.222 58.200 -0.015 0.000 0.900 376 S CB 1.655 64.846 63.200 -0.016 0.000 1.176 376 S HN 0.699 nan 8.310 nan 0.000 0.520 377 R N 0.239 120.728 120.500 -0.017 0.000 2.473 377 R HA 0.391 4.731 4.340 0.000 0.000 0.315 377 R C 1.470 177.761 176.300 -0.015 0.000 0.972 377 R CA 1.627 57.717 56.100 -0.016 0.000 1.047 377 R CB -0.778 29.510 30.300 -0.019 0.000 0.932 377 R HN 1.222 nan 8.270 nan 0.000 0.411 378 G N 2.230 111.022 108.800 -0.014 0.000 3.757 378 G HA2 -0.370 3.590 3.960 0.000 0.000 0.215 378 G HA3 -0.370 3.590 3.960 0.000 0.000 0.215 378 G C 0.245 175.137 174.900 -0.014 0.000 1.411 378 G CA 0.234 45.326 45.100 -0.013 0.000 0.896 378 G HN 0.786 nan 8.290 nan 0.000 0.581 379 T N 0.213 114.759 114.554 -0.014 0.000 2.918 379 T HA 0.557 4.907 4.350 0.000 0.000 0.302 379 T C 0.102 174.792 174.700 -0.016 0.000 1.045 379 T CA 0.930 63.021 62.100 -0.015 0.000 1.114 379 T CB 1.639 70.498 68.868 -0.014 0.000 0.965 379 T HN 0.949 nan 8.240 nan 0.000 0.540 380 R N 1.840 122.329 120.500 -0.018 0.000 2.698 380 R HA 0.633 4.973 4.340 0.000 0.000 0.275 380 R C -1.251 175.034 176.300 -0.024 0.000 1.001 380 R CA -0.996 55.091 56.100 -0.022 0.000 0.896 380 R CB 1.486 31.772 30.300 -0.023 0.000 1.218 380 R HN 1.040 nan 8.270 nan 0.000 0.462 381 R N 1.050 121.533 120.500 -0.029 0.000 2.634 381 R HA 0.352 4.692 4.340 0.000 0.000 0.263 381 R C -1.915 174.356 176.300 -0.049 0.000 1.060 381 R CA -0.814 55.265 56.100 -0.034 0.000 0.898 381 R CB 2.004 32.287 30.300 -0.028 0.000 1.253 381 R HN 0.476 nan 8.270 nan 0.000 0.461 382 T N 2.444 116.964 114.554 -0.057 0.000 2.786 382 T HA 0.473 4.823 4.350 0.000 0.000 0.283 382 T C -0.525 174.125 174.700 -0.084 0.000 0.992 382 T CA -0.589 61.464 62.100 -0.078 0.000 0.954 382 T CB 1.399 70.221 68.868 -0.077 0.000 0.934 382 T HN 0.528 nan 8.240 nan 0.000 0.440 383 V N 2.108 121.953 119.914 -0.116 0.000 2.656 383 V HA 0.787 4.908 4.120 0.000 0.000 0.307 383 V C -3.097 172.897 176.094 -0.166 0.000 1.051 383 V CA -3.232 58.995 62.300 -0.123 0.000 0.893 383 V CB 1.658 33.408 31.823 -0.121 0.000 0.999 383 V HN 0.488 nan 8.190 nan 0.000 0.426 384 P HA 0.283 nan 4.420 nan 0.000 0.275 384 P C -0.204 177.000 177.300 -0.161 0.000 1.227 384 P CA -0.390 62.632 63.100 -0.129 0.000 0.781 384 P CB 0.504 32.161 31.700 -0.070 0.000 0.906 385 M N 3.743 123.237 119.600 -0.178 0.000 2.269 385 M HA 0.070 4.550 4.480 0.000 0.000 0.350 385 M C -0.048 176.249 176.300 -0.005 0.000 1.429 385 M CA 1.012 56.217 55.300 -0.158 0.000 1.063 385 M CB -0.075 32.481 32.600 -0.073 0.000 1.841 385 M HN 0.451 nan 8.290 nan 0.000 0.455 386 D N 2.774 123.186 120.400 0.021 0.000 2.798 386 D HA 0.120 4.760 4.640 0.000 0.000 0.308 386 D C 0.705 177.097 176.300 0.153 0.000 1.187 386 D CA -0.338 53.731 54.000 0.115 0.000 1.033 386 D CB -0.029 40.826 40.800 0.091 0.000 1.445 386 D HN 0.730 nan 8.370 nan 0.000 0.550 387 H N -1.270 117.889 119.070 0.149 0.000 2.489 387 H HA -0.075 4.481 4.556 0.000 0.000 0.293 387 H C 1.120 176.546 175.328 0.164 0.000 1.066 387 H CA 1.913 58.071 56.048 0.183 0.000 1.305 387 H CB -0.896 28.950 29.762 0.139 0.000 1.386 387 H HN 0.483 nan 8.280 nan 0.000 0.551 388 T N -2.962 111.382 114.554 -0.351 0.000 3.113 388 T HA -0.056 4.294 4.350 0.000 0.000 0.256 388 T C 1.583 176.233 174.700 -0.083 0.000 1.131 388 T CA -0.126 61.837 62.100 -0.228 0.000 1.074 388 T CB -0.750 67.938 68.868 -0.299 0.000 0.944 388 T HN 0.194 nan 8.240 nan 0.000 0.516 389 F N 1.692 121.473 119.950 -0.281 0.000 2.325 389 F HA 0.367 4.894 4.527 0.000 0.000 0.299 389 F C 0.023 175.447 175.800 -0.627 0.000 1.090 389 F CA -0.884 56.814 58.000 -0.502 0.000 1.392 389 F CB -0.053 38.516 39.000 -0.718 0.000 1.053 389 F HN 0.170 nan 8.300 nan 0.000 0.521 390 F N 2.023 121.972 119.950 -0.000 0.000 2.366 390 F HA 0.319 4.846 4.527 0.000 0.000 0.357 390 F C -1.498 174.290 175.800 -0.020 0.000 1.107 390 F CA -1.943 56.022 58.000 -0.057 0.000 1.208 390 F CB 0.381 39.407 39.000 0.042 0.000 1.464 390 F HN -0.185 nan 8.300 nan 0.000 0.501 391 P HA -0.068 nan 4.420 nan 0.000 0.217 391 P C 0.272 177.625 177.300 0.089 0.000 1.151 391 P CA 1.039 64.170 63.100 0.051 0.000 0.828 391 P CB 0.560 32.257 31.700 -0.006 0.000 0.788 392 S N -2.927 112.832 115.700 0.099 0.000 2.724 392 S HA 0.233 4.703 4.470 0.000 0.000 0.278 392 S C -1.208 173.478 174.600 0.143 0.000 1.190 392 S CA -0.963 57.310 58.200 0.121 0.000 0.860 392 S CB 0.024 63.285 63.200 0.101 0.000 1.206 392 S HN -0.048 nan 8.310 nan 0.000 0.507 393 Y N 3.127 123.449 120.300 0.038 0.000 2.815 393 Y HA 0.248 4.798 4.550 0.000 0.000 0.346 393 Y C 1.291 177.210 175.900 0.031 0.000 1.267 393 Y CA 1.061 59.178 58.100 0.029 0.000 1.604 393 Y CB -0.137 38.337 38.460 0.023 0.000 1.218 393 Y HN 0.783 nan 8.280 nan 0.000 0.527 394 R N 2.062 122.315 120.500 -0.411 0.000 3.963 394 R HA -0.229 4.111 4.340 0.000 0.000 0.394 394 R C -0.727 175.487 176.300 -0.142 0.000 1.131 394 R CA 0.953 56.828 56.100 -0.376 0.000 1.059 394 R CB -1.780 28.174 30.300 -0.575 0.000 1.614 394 R HN 0.681 nan 8.270 nan 0.000 0.546 395 K N 0.801 121.167 120.400 -0.057 0.000 2.207 395 K HA 0.435 4.755 4.320 0.000 0.000 0.255 395 K C 0.615 177.173 176.600 -0.070 0.000 0.941 395 K CA -0.091 56.163 56.287 -0.054 0.000 0.825 395 K CB 1.895 34.377 32.500 -0.030 0.000 1.119 395 K HN 0.186 nan 8.250 nan 0.000 0.430 396 T N -1.236 113.175 114.554 -0.239 0.000 2.927 396 T HA 0.320 4.670 4.350 0.000 0.000 0.286 396 T C 0.214 174.569 174.700 -0.576 0.000 1.040 396 T CA -0.826 60.880 62.100 -0.658 0.000 1.010 396 T CB 0.748 69.062 68.868 -0.922 0.000 1.177 396 T HN 0.292 nan 8.240 nan 0.000 0.546 397 L N 0.413 121.139 121.223 -0.829 0.000 2.653 397 L HA 0.454 4.794 4.340 0.000 0.000 0.232 397 L C 0.040 176.815 176.870 -0.158 0.000 1.169 397 L CA 0.035 54.665 54.840 -0.350 0.000 0.951 397 L CB -1.048 40.896 42.059 -0.191 0.000 1.181 397 L HN 0.543 nan 8.230 nan 0.000 0.460 398 L N -0.165 120.960 121.223 -0.163 0.000 2.397 398 L HA 0.308 4.648 4.340 0.000 0.000 0.271 398 L C 1.187 178.026 176.870 -0.050 0.000 1.148 398 L CA -0.189 54.628 54.840 -0.040 0.000 0.825 398 L CB 0.220 42.270 42.059 -0.014 0.000 1.117 398 L HN 0.223 nan 8.230 nan 0.000 0.456 399 G N 2.119 110.903 108.800 -0.027 0.000 2.636 399 G HA2 0.217 4.177 3.960 0.000 0.000 0.246 399 G HA3 0.217 4.177 3.960 0.000 0.000 0.246 399 G C -1.706 173.177 174.900 -0.028 0.000 1.216 399 G CA -0.891 44.193 45.100 -0.027 0.000 0.854 399 G HN 0.518 nan 8.290 nan 0.000 0.572 400 P HA -0.021 nan 4.420 nan 0.000 0.220 400 P C 1.005 178.291 177.300 -0.023 0.000 1.148 400 P CA 0.990 64.075 63.100 -0.024 0.000 0.803 400 P CB 0.382 32.071 31.700 -0.019 0.000 0.782 401 E N -0.818 119.369 120.200 -0.022 0.000 2.479 401 E HA 0.076 4.426 4.350 0.000 0.000 0.193 401 E C 0.298 176.885 176.600 -0.021 0.000 1.049 401 E CA 0.187 56.573 56.400 -0.023 0.000 0.870 401 E CB -0.190 29.495 29.700 -0.024 0.000 0.944 401 E HN 0.422 nan 8.360 nan 0.000 0.492 402 E N 0.424 120.612 120.200 -0.019 0.000 2.231 402 E HA 0.406 4.756 4.350 0.000 0.000 0.277 402 E C -0.308 176.284 176.600 -0.013 0.000 0.999 402 E CA -0.659 55.733 56.400 -0.013 0.000 0.827 402 E CB 1.317 31.013 29.700 -0.006 0.000 1.101 402 E HN 0.071 nan 8.360 nan 0.000 0.393 403 I N -0.372 120.192 120.570 -0.010 0.000 2.740 403 I HA 0.382 4.552 4.170 0.000 0.000 0.303 403 I C -1.001 175.117 176.117 0.002 0.000 1.044 403 I CA -1.241 60.054 61.300 -0.008 0.000 1.064 403 I CB 1.013 39.002 38.000 -0.018 0.000 1.249 403 I HN 0.305 nan 8.210 nan 0.000 0.433 404 L N 4.468 125.698 121.223 0.013 0.000 2.369 404 L HA 0.269 4.609 4.340 0.000 0.000 0.279 404 L C 0.407 177.272 176.870 -0.008 0.000 1.108 404 L CA 0.160 55.006 54.840 0.009 0.000 0.852 404 L CB 0.898 42.977 42.059 0.033 0.000 1.169 404 L HN 0.871 nan 8.230 nan 0.000 0.452 405 L N 3.867 125.077 121.223 -0.020 0.000 2.200 405 L HA 0.369 4.709 4.340 0.000 0.000 0.200 405 L C 0.556 177.409 176.870 -0.027 0.000 1.072 405 L CA 1.288 56.115 54.840 -0.021 0.000 0.787 405 L CB -0.018 42.026 42.059 -0.025 0.000 0.957 405 L HN 0.805 nan 8.230 nan 0.000 0.459 406 S N -1.579 114.093 115.700 -0.048 0.000 2.596 406 S HA 0.671 5.141 4.470 0.000 0.000 0.270 406 S C -0.961 173.579 174.600 -0.100 0.000 1.155 406 S CA -0.682 57.482 58.200 -0.059 0.000 0.827 406 S CB 1.741 64.901 63.200 -0.065 0.000 1.130 406 S HN -0.048 nan 8.310 nan 0.000 0.467 407 I N 0.966 121.474 120.570 -0.104 0.000 2.500 407 I HA 0.406 4.576 4.170 0.000 0.000 0.286 407 I C -0.532 175.495 176.117 -0.151 0.000 1.063 407 I CA -0.090 61.104 61.300 -0.176 0.000 1.062 407 I CB 1.980 39.827 38.000 -0.254 0.000 1.223 407 I HN 0.813 nan 8.210 nan 0.000 0.435 408 E N 6.788 126.877 120.200 -0.186 0.000 2.081 408 E HA 0.471 4.821 4.350 0.000 0.000 0.281 408 E C -0.857 175.647 176.600 -0.161 0.000 0.986 408 E CA -0.495 55.797 56.400 -0.180 0.000 0.796 408 E CB 0.834 30.428 29.700 -0.176 0.000 1.085 408 E HN 0.476 nan 8.360 nan 0.000 0.398 409 I N 7.681 128.205 120.570 -0.077 0.000 2.352 409 I HA 0.232 4.402 4.170 0.000 0.000 0.290 409 I C -1.964 174.154 176.117 0.002 0.000 1.036 409 I CA -1.987 59.328 61.300 0.025 0.000 1.336 409 I CB 0.843 38.986 38.000 0.238 0.000 1.407 409 I HN 0.372 nan 8.210 nan 0.000 0.497 410 P HA 0.187 nan 4.420 nan 0.000 0.284 410 P C -1.163 175.830 177.300 -0.511 0.000 1.258 410 P CA -0.435 62.498 63.100 -0.278 0.000 0.824 410 P CB 0.564 32.151 31.700 -0.188 0.000 1.038 411 Y N -0.138 119.972 120.300 -0.318 0.000 2.497 411 Y HA 0.078 4.628 4.550 0.000 0.000 0.334 411 Y C 1.842 177.538 175.900 -0.340 0.000 1.199 411 Y CA 0.167 58.018 58.100 -0.416 0.000 1.425 411 Y CB 0.402 38.742 38.460 -0.200 0.000 1.291 411 Y HN 0.286 nan 8.280 nan 0.000 0.562 412 S N 3.655 119.239 115.700 -0.194 0.000 2.523 412 S HA 0.358 4.828 4.470 0.000 0.000 0.275 412 S C -0.030 174.483 174.600 -0.145 0.000 1.281 412 S CA -0.786 57.302 58.200 -0.187 0.000 1.050 412 S CB 0.307 63.383 63.200 -0.206 0.000 0.937 412 S HN 0.638 nan 8.310 nan 0.000 0.492 413 R N 1.876 122.285 120.500 -0.152 0.000 2.541 413 R HA 0.375 4.715 4.340 0.000 0.000 0.254 413 R C -0.036 176.146 176.300 -0.196 0.000 1.130 413 R CA -0.933 55.084 56.100 -0.138 0.000 1.152 413 R CB 0.279 30.517 30.300 -0.103 0.000 1.222 413 R HN 0.614 nan 8.270 nan 0.000 0.579 414 E N 1.852 121.964 120.200 -0.148 0.000 2.392 414 E HA -0.052 4.298 4.350 0.000 0.000 0.264 414 E C -0.263 176.231 176.600 -0.176 0.000 1.024 414 E CA 0.498 56.809 56.400 -0.148 0.000 0.903 414 E CB 0.196 29.853 29.700 -0.071 0.000 0.963 414 E HN 0.555 nan 8.360 nan 0.000 0.432 415 D N 0.691 120.962 120.400 -0.215 0.000 3.076 415 D HA -0.221 4.419 4.640 0.000 0.000 0.218 415 D C -0.006 176.108 176.300 -0.310 0.000 1.156 415 D CA 1.087 55.041 54.000 -0.077 0.000 0.921 415 D CB -0.847 40.014 40.800 0.101 0.000 1.113 415 D HN 0.557 nan 8.370 nan 0.000 0.418 416 E N -0.306 119.448 120.200 -0.744 0.000 2.165 416 E HA 0.539 4.889 4.350 0.000 0.000 0.266 416 E C -1.056 175.030 176.600 -0.856 0.000 0.889 416 E CA -0.526 55.536 56.400 -0.563 0.000 0.756 416 E CB 1.012 30.538 29.700 -0.291 0.000 1.131 416 E HN -0.082 nan 8.360 nan 0.000 0.411 417 F N 3.635 123.603 119.950 0.031 0.000 2.563 417 F HA 0.567 5.094 4.527 0.000 0.000 0.316 417 F C -0.772 175.185 175.800 0.262 0.000 1.076 417 F CA -0.903 57.154 58.000 0.095 0.000 0.921 417 F CB 1.550 40.547 39.000 -0.007 0.000 1.209 417 F HN 0.388 nan 8.300 nan 0.000 0.462 418 F N 0.815 120.926 119.950 0.269 0.000 2.578 418 F HA 0.730 5.257 4.527 0.000 0.000 0.311 418 F C -0.700 175.159 175.800 0.100 0.000 1.094 418 F CA -0.286 57.801 58.000 0.145 0.000 0.923 418 F CB 1.918 40.919 39.000 0.001 0.000 1.230 418 F HN 0.380 nan 8.300 nan 0.000 0.450 419 S N 2.602 118.005 115.700 -0.495 0.000 2.546 419 S HA 0.933 5.403 4.470 0.000 0.000 0.274 419 S C -1.392 172.664 174.600 -0.907 0.000 1.121 419 S CA -0.596 57.312 58.200 -0.487 0.000 0.887 419 S CB 1.866 64.903 63.200 -0.273 0.000 1.094 419 S HN 0.892 nan 8.310 nan 0.000 0.474 420 A N 1.772 124.058 122.820 -0.889 0.000 2.498 420 A HA 0.961 5.282 4.320 0.000 0.000 0.298 420 A C -1.703 175.182 177.584 -1.165 0.000 1.075 420 A CA -0.584 50.956 52.037 -0.828 0.000 0.714 420 A CB 0.901 19.725 19.000 -0.295 0.000 1.299 420 A HN 0.630 nan 8.150 nan 0.000 0.407 421 F N -0.241 119.463 119.950 -0.410 0.000 2.626 421 F HA 0.774 5.301 4.527 0.000 0.000 0.311 421 F C 0.377 175.880 175.800 -0.496 0.000 1.088 421 F CA -0.346 57.265 58.000 -0.649 0.000 0.949 421 F CB 2.421 40.513 39.000 -1.513 0.000 1.322 421 F HN 0.822 nan 8.300 nan 0.000 0.461 422 K N 0.961 121.285 120.400 -0.126 0.000 2.513 422 K HA 0.523 4.843 4.320 0.000 0.000 0.251 422 K C -0.972 175.784 176.600 0.260 0.000 0.939 422 K CA -1.060 55.276 56.287 0.082 0.000 0.793 422 K CB 1.757 34.289 32.500 0.054 0.000 1.241 422 K HN 0.806 nan 8.250 nan 0.000 0.431 423 Q N 1.553 121.557 119.800 0.340 0.000 2.283 423 Q HA 0.278 4.618 4.340 0.000 0.000 0.301 423 Q C 1.475 177.607 176.000 0.219 0.000 1.063 423 Q CA 0.926 56.896 55.803 0.277 0.000 0.952 423 Q CB 0.846 29.665 28.738 0.135 0.000 1.166 423 Q HN 0.981 nan 8.270 nan 0.000 0.381 424 A N 3.832 126.804 122.820 0.254 0.000 1.870 424 A HA -0.290 4.030 4.320 0.000 0.000 0.219 424 A C 1.224 178.903 177.584 0.158 0.000 1.286 424 A CA 2.288 54.451 52.037 0.210 0.000 0.682 424 A CB -1.394 17.758 19.000 0.253 0.000 0.844 424 A HN 0.953 nan 8.150 nan 0.000 0.460 425 S N -1.455 114.357 115.700 0.186 0.000 2.484 425 S HA 0.585 5.055 4.470 0.000 0.000 0.256 425 S C 0.335 174.990 174.600 0.091 0.000 1.223 425 S CA 0.085 58.360 58.200 0.125 0.000 1.002 425 S CB 0.579 63.860 63.200 0.135 0.000 1.043 425 S HN 0.910 nan 8.310 nan 0.000 0.517 426 R N 0.216 120.755 120.500 0.065 0.000 6.214 426 R HA 0.133 4.473 4.340 0.000 0.000 0.254 426 R C -0.844 175.466 176.300 0.017 0.000 0.907 426 R CA -0.043 56.077 56.100 0.034 0.000 1.634 426 R CB 0.444 30.746 30.300 0.003 0.000 1.185 426 R HN 1.009 nan 8.270 nan 0.000 0.764 427 R N 2.095 122.605 120.500 0.015 0.000 2.599 427 R HA 0.216 4.556 4.340 0.000 0.000 0.248 427 R C -0.904 175.397 176.300 0.000 0.000 0.970 427 R CA 0.120 56.224 56.100 0.006 0.000 1.188 427 R CB 0.752 31.061 30.300 0.015 0.000 1.736 427 R HN 0.584 nan 8.270 nan 0.000 0.504 428 E N 0.753 120.957 120.200 0.006 0.000 2.249 428 E HA 0.220 4.570 4.350 0.000 0.000 0.263 428 E C -0.550 176.050 176.600 0.001 0.000 0.950 428 E CA -0.756 55.645 56.400 0.003 0.000 0.827 428 E CB 1.684 31.390 29.700 0.009 0.000 1.220 428 E HN 0.026 nan 8.360 nan 0.000 0.411 429 D N 0.829 121.230 120.400 0.003 0.000 2.224 429 D HA -0.108 4.533 4.640 0.000 0.000 0.205 429 D C 0.190 176.497 176.300 0.013 0.000 0.965 429 D CA 1.268 55.266 54.000 -0.002 0.000 0.852 429 D CB 0.283 41.082 40.800 -0.002 0.000 0.947 429 D HN 0.416 nan 8.370 nan 0.000 0.494 430 D N -0.344 120.079 120.400 0.039 0.000 2.969 430 D HA 0.081 4.721 4.640 0.000 0.000 0.317 430 D C 0.323 176.661 176.300 0.064 0.000 1.650 430 D CA -0.286 53.744 54.000 0.049 0.000 0.789 430 D CB -0.881 39.966 40.800 0.078 0.000 1.277 430 D HN 0.282 nan 8.370 nan 0.000 0.463 431 I N -4.976 115.621 120.570 0.044 0.000 3.191 431 I HA 0.814 4.984 4.170 0.000 0.000 0.313 431 I C 0.097 176.233 176.117 0.031 0.000 1.193 431 I CA -1.070 60.255 61.300 0.041 0.000 0.968 431 I CB 2.276 40.296 38.000 0.033 0.000 1.262 431 I HN -0.043 nan 8.210 nan 0.000 0.456 432 A N 1.703 124.539 122.820 0.028 0.000 2.791 432 A HA -0.192 4.128 4.320 0.000 0.000 0.292 432 A C 0.124 177.731 177.584 0.037 0.000 1.487 432 A CA 1.228 53.281 52.037 0.027 0.000 0.760 432 A CB -1.518 17.501 19.000 0.032 0.000 1.031 432 A HN 0.752 nan 8.150 nan 0.000 0.503 433 K N 0.636 121.057 120.400 0.035 0.000 2.616 433 K HA 0.487 4.807 4.320 0.000 0.000 0.241 433 K C -0.661 175.975 176.600 0.060 0.000 0.961 433 K CA -0.399 55.916 56.287 0.046 0.000 0.942 433 K CB 1.354 33.879 32.500 0.040 0.000 1.153 433 K HN 0.304 nan 8.250 nan 0.000 0.452 434 V N 3.374 123.322 119.914 0.058 0.000 2.470 434 V HA 0.186 4.306 4.120 0.000 0.000 0.276 434 V C 0.520 176.774 176.094 0.267 0.000 1.040 434 V CA 0.037 62.418 62.300 0.135 0.000 1.008 434 V CB 1.039 32.879 31.823 0.028 0.000 0.990 434 V HN 0.753 nan 8.190 nan 0.000 0.477 435 T N 5.083 119.783 114.554 0.244 0.000 2.916 435 T HA 0.646 4.996 4.350 0.000 0.000 0.298 435 T C -0.655 174.119 174.700 0.123 0.000 1.031 435 T CA -0.373 61.830 62.100 0.172 0.000 0.993 435 T CB 0.920 69.829 68.868 0.068 0.000 1.045 435 T HN 1.065 nan 8.240 nan 0.000 0.454 436 C N 1.857 121.160 119.300 0.005 0.000 3.171 436 C HA 1.060 5.520 4.460 0.000 0.000 0.308 436 C C 0.224 175.046 174.990 -0.280 0.000 1.334 436 C CA -0.627 58.271 59.018 -0.200 0.000 1.473 436 C CB 0.967 28.490 27.740 -0.362 0.000 1.866 436 C HN 1.152 nan 8.230 nan 0.000 0.465 437 G N 1.106 109.689 108.800 -0.362 0.000 2.617 437 G HA2 0.723 4.683 3.960 0.000 0.000 0.306 437 G HA3 0.723 4.683 3.960 0.000 0.000 0.306 437 G C -1.309 173.191 174.900 -0.665 0.000 1.360 437 G CA -0.684 44.144 45.100 -0.453 0.000 0.983 437 G HN 0.852 nan 8.290 nan 0.000 0.496 438 M N 1.802 120.721 119.600 -1.136 0.000 2.263 438 M HA 0.491 4.971 4.480 0.000 0.000 0.295 438 M C -0.497 175.081 176.300 -1.203 0.000 1.028 438 M CA -0.674 53.938 55.300 -1.145 0.000 0.921 438 M CB 3.282 34.980 32.600 -1.504 0.000 1.601 438 M HN 0.425 nan 8.290 nan 0.000 0.440 439 R N 2.117 122.352 120.500 -0.442 0.000 2.513 439 R HA 0.756 5.097 4.340 0.000 0.000 0.301 439 R C -2.047 174.399 176.300 0.245 0.000 0.968 439 R CA -0.535 55.587 56.100 0.038 0.000 0.872 439 R CB 2.397 32.804 30.300 0.178 0.000 1.177 439 R HN 0.621 nan 8.270 nan 0.000 0.444 440 V N 6.298 126.384 119.914 0.287 0.000 2.540 440 V HA 0.486 4.606 4.120 0.000 0.000 0.302 440 V C -1.342 174.610 176.094 -0.236 0.000 1.035 440 V CA -0.887 61.380 62.300 -0.054 0.000 0.873 440 V CB 1.760 33.320 31.823 -0.438 0.000 0.992 440 V HN 0.663 nan 8.190 nan 0.000 0.428 441 L N 7.810 128.873 121.223 -0.267 0.000 2.298 441 L HA 0.642 4.983 4.340 0.000 0.000 0.284 441 L C -0.746 175.948 176.870 -0.294 0.000 1.013 441 L CA 0.154 54.854 54.840 -0.234 0.000 0.824 441 L CB 0.968 42.965 42.059 -0.102 0.000 1.221 441 L HN 0.566 nan 8.230 nan 0.000 0.418 442 F N 2.574 122.523 119.950 -0.003 0.000 2.380 442 F HA 0.372 4.899 4.527 0.000 0.000 0.325 442 F C 0.992 176.778 175.800 -0.024 0.000 1.136 442 F CA -0.507 57.484 58.000 -0.015 0.000 1.171 442 F CB 0.483 39.479 39.000 -0.007 0.000 1.230 442 F HN 0.408 nan 8.300 nan 0.000 0.554 443 Q N 2.751 122.646 119.800 0.158 0.000 2.395 443 Q HA 0.100 4.440 4.340 0.000 0.000 0.271 443 Q C -2.205 173.848 176.000 0.088 0.000 1.026 443 Q CA -1.567 54.284 55.803 0.080 0.000 0.900 443 Q CB -0.029 28.734 28.738 0.041 0.000 1.266 443 Q HN 0.197 nan 8.270 nan 0.000 0.430 444 P HA -0.145 nan 4.420 nan 0.000 0.263 444 P C 0.700 178.025 177.300 0.043 0.000 1.168 444 P CA 1.232 64.359 63.100 0.045 0.000 0.759 444 P CB 0.178 31.894 31.700 0.027 0.000 0.782 445 G N 2.099 110.923 108.800 0.039 0.000 2.216 445 G HA2 -0.315 3.646 3.960 0.000 0.000 0.269 445 G HA3 -0.315 3.646 3.960 0.000 0.000 0.269 445 G C 0.467 175.367 174.900 -0.000 0.000 0.981 445 G CA 0.932 46.044 45.100 0.021 0.000 0.658 445 G HN 0.898 nan 8.290 nan 0.000 0.539 446 S N -1.373 114.329 115.700 0.004 0.000 2.707 446 S HA 0.742 5.213 4.470 0.000 0.000 0.276 446 S C 0.829 175.309 174.600 -0.200 0.000 1.179 446 S CA -0.281 57.904 58.200 -0.024 0.000 0.992 446 S CB 1.589 64.795 63.200 0.010 0.000 1.030 446 S HN 0.165 nan 8.310 nan 0.000 0.554 447 M N 0.648 120.130 119.600 -0.196 0.000 2.655 447 M HA 0.265 4.745 4.480 0.000 0.000 0.311 447 M C 0.239 176.435 176.300 -0.174 0.000 1.229 447 M CA 0.047 55.078 55.300 -0.448 0.000 0.972 447 M CB 0.184 32.715 32.600 -0.115 0.000 1.366 447 M HN 0.686 nan 8.290 nan 0.000 0.500 448 Q N 1.159 120.886 119.800 -0.121 0.000 2.307 448 Q HA 0.382 4.723 4.340 0.000 0.000 0.262 448 Q C -1.059 175.062 176.000 0.201 0.000 0.961 448 Q CA -0.408 55.230 55.803 -0.275 0.000 0.882 448 Q CB 2.336 30.680 28.738 -0.657 0.000 1.264 448 Q HN 0.053 nan 8.270 nan 0.000 0.446 449 V N 5.127 125.147 119.914 0.177 0.000 2.455 449 V HA 0.031 4.151 4.120 0.000 0.000 0.273 449 V C 1.020 177.137 176.094 0.038 0.000 1.045 449 V CA 0.503 62.876 62.300 0.122 0.000 0.976 449 V CB 1.176 33.117 31.823 0.197 0.000 0.993 449 V HN 0.808 nan 8.190 nan 0.000 0.475 450 K N 3.777 124.176 120.400 -0.001 0.000 2.244 450 K HA 0.234 4.554 4.320 0.000 0.000 0.200 450 K C 0.407 177.008 176.600 0.002 0.000 1.052 450 K CA 0.500 56.789 56.287 0.004 0.000 0.980 450 K CB 0.552 33.055 32.500 0.005 0.000 0.838 450 K HN 0.757 nan 8.250 nan 0.000 0.481 451 E N 0.435 120.623 120.200 -0.021 0.000 2.314 451 E HA 0.346 4.696 4.350 0.000 0.000 0.272 451 E C -2.062 174.549 176.600 0.017 0.000 0.884 451 E CA -0.739 55.665 56.400 0.006 0.000 0.753 451 E CB 2.365 32.067 29.700 0.004 0.000 1.213 451 E HN -0.008 nan 8.360 nan 0.000 0.432 452 L N 2.088 123.355 121.223 0.072 0.000 2.436 452 L HA 0.795 5.135 4.340 0.000 0.000 0.268 452 L C -1.756 175.184 176.870 0.117 0.000 0.974 452 L CA -0.393 54.532 54.840 0.141 0.000 0.826 452 L CB 1.834 44.021 42.059 0.214 0.000 1.291 452 L HN 0.625 nan 8.230 nan 0.000 0.406 453 A N 5.897 128.783 122.820 0.110 0.000 2.356 453 A HA 0.842 5.162 4.320 0.000 0.000 0.310 453 A C -1.575 176.012 177.584 0.006 0.000 1.075 453 A CA -0.428 51.646 52.037 0.062 0.000 0.746 453 A CB 1.011 20.047 19.000 0.059 0.000 1.221 453 A HN 0.654 nan 8.150 nan 0.000 0.443 454 L N 2.437 123.669 121.223 0.014 0.000 2.377 454 L HA 0.416 4.756 4.340 0.000 0.000 0.270 454 L C -1.060 175.768 176.870 -0.069 0.000 0.991 454 L CA -0.404 54.401 54.840 -0.058 0.000 0.851 454 L CB 1.368 43.494 42.059 0.112 0.000 1.218 454 L HN 0.715 nan 8.230 nan 0.000 0.420 455 C N 1.924 121.085 119.300 -0.232 0.000 2.417 455 C HA 0.717 5.177 4.460 0.000 0.000 0.324 455 C C -0.445 174.368 174.990 -0.294 0.000 1.240 455 C CA -1.062 57.894 59.018 -0.103 0.000 1.632 455 C CB 0.744 28.492 27.740 0.013 0.000 2.241 455 C HN 0.528 nan 8.230 nan 0.000 0.499 456 Y N 0.256 120.587 120.300 0.051 0.000 2.462 456 Y HA 0.655 5.205 4.550 0.000 0.000 0.346 456 Y C 0.666 176.582 175.900 0.026 0.000 0.976 456 Y CA -0.146 57.984 58.100 0.049 0.000 1.044 456 Y CB 2.004 40.495 38.460 0.052 0.000 1.230 456 Y HN 0.902 nan 8.280 nan 0.000 0.455 457 G N -0.398 108.511 108.800 0.181 0.000 2.471 457 G HA2 0.463 4.423 3.960 0.000 0.000 0.332 457 G HA3 0.463 4.423 3.960 0.000 0.000 0.332 457 G C 0.477 175.443 174.900 0.110 0.000 1.176 457 G CA -0.594 44.564 45.100 0.097 0.000 0.949 457 G HN 1.267 nan 8.290 nan 0.000 0.488 458 G N -0.481 108.355 108.800 0.062 0.000 2.198 458 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 458 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 458 G C 0.785 175.700 174.900 0.026 0.000 1.025 458 G CA 0.915 46.041 45.100 0.045 0.000 0.769 458 G HN 0.485 nan 8.290 nan 0.000 0.507 459 M N -1.358 118.259 119.600 0.029 0.000 2.249 459 M HA 0.596 5.076 4.480 0.000 0.000 0.318 459 M C 0.953 177.254 176.300 0.001 0.000 0.930 459 M CA 0.817 56.112 55.300 -0.010 0.000 1.080 459 M CB 0.333 32.910 32.600 -0.039 0.000 1.797 459 M HN 1.077 nan 8.290 nan 0.000 0.619 460 A N 0.572 123.408 122.820 0.027 0.000 2.594 460 A HA 0.535 4.855 4.320 0.000 0.000 0.307 460 A C -0.790 176.827 177.584 0.055 0.000 1.203 460 A CA -0.143 51.914 52.037 0.033 0.000 0.644 460 A CB 0.059 19.084 19.000 0.043 0.000 1.349 460 A HN 0.226 nan 8.150 nan 0.000 0.510 461 D N -0.052 120.393 120.400 0.074 0.000 2.323 461 D HA 0.174 4.814 4.640 0.000 0.000 0.239 461 D C 0.506 176.915 176.300 0.181 0.000 1.129 461 D CA 0.309 54.396 54.000 0.145 0.000 0.865 461 D CB -0.180 40.692 40.800 0.121 0.000 0.913 461 D HN 0.705 nan 8.370 nan 0.000 0.517 462 R N -2.682 117.874 120.500 0.092 0.000 2.764 462 R HA 0.351 4.691 4.340 0.000 0.000 0.276 462 R C -1.243 175.047 176.300 -0.016 0.000 1.021 462 R CA -0.817 55.292 56.100 0.015 0.000 0.870 462 R CB -0.374 29.958 30.300 0.052 0.000 1.293 462 R HN -0.148 nan 8.270 nan 0.000 0.469 463 T N 2.091 116.559 114.554 -0.143 0.000 2.916 463 T HA 0.426 4.776 4.350 0.000 0.000 0.303 463 T C 0.510 175.274 174.700 0.107 0.000 1.025 463 T CA -0.037 62.026 62.100 -0.063 0.000 1.142 463 T CB -0.069 68.678 68.868 -0.202 0.000 0.947 463 T HN 0.426 nan 8.240 nan 0.000 0.544 464 I N -1.395 119.265 120.570 0.149 0.000 2.969 464 I HA 0.800 4.970 4.170 0.000 0.000 0.307 464 I C -0.470 175.764 176.117 0.194 0.000 1.149 464 I CA -1.063 60.346 61.300 0.183 0.000 1.008 464 I CB 2.458 40.543 38.000 0.141 0.000 1.232 464 I HN 0.466 nan 8.210 nan 0.000 0.435 465 S N 2.059 117.860 115.700 0.168 0.000 2.501 465 S HA 0.758 5.228 4.470 0.000 0.000 0.301 465 S C 0.028 174.686 174.600 0.096 0.000 1.096 465 S CA -0.466 57.813 58.200 0.131 0.000 1.063 465 S CB 1.549 64.807 63.200 0.096 0.000 1.042 465 S HN 0.929 nan 8.310 nan 0.000 0.494 466 A N 5.640 128.538 122.820 0.130 0.000 3.037 466 A HA 0.354 4.674 4.320 0.000 0.000 0.272 466 A C 1.006 178.604 177.584 0.024 0.000 1.723 466 A CA -0.246 51.840 52.037 0.082 0.000 1.413 466 A CB -0.881 18.199 19.000 0.133 0.000 1.112 466 A HN 0.915 nan 8.150 nan 0.000 0.606 467 L N 0.478 121.689 121.223 -0.021 0.000 2.072 467 L HA -0.117 4.223 4.340 0.000 0.000 0.205 467 L C 2.625 179.475 176.870 -0.033 0.000 1.079 467 L CA 1.526 56.335 54.840 -0.052 0.000 0.752 467 L CB -0.259 41.711 42.059 -0.148 0.000 0.906 467 L HN 0.701 nan 8.230 nan 0.000 0.436 468 K N -0.143 120.236 120.400 -0.034 0.000 2.025 468 K HA -0.154 4.166 4.320 0.000 0.000 0.207 468 K C 2.024 178.612 176.600 -0.020 0.000 1.049 468 K CA 1.868 58.140 56.287 -0.025 0.000 0.933 468 K CB -0.084 32.400 32.500 -0.025 0.000 0.714 468 K HN 0.186 nan 8.250 nan 0.000 0.438 469 T N 0.653 115.191 114.554 -0.027 0.000 2.684 469 T HA -0.144 4.206 4.350 0.000 0.000 0.267 469 T C 1.877 176.559 174.700 -0.030 0.000 1.036 469 T CA 2.216 64.292 62.100 -0.041 0.000 1.148 469 T CB -0.500 68.331 68.868 -0.062 0.000 0.863 469 T HN 0.589 nan 8.240 nan 0.000 0.436 470 T N -0.049 114.500 114.554 -0.007 0.000 2.985 470 T HA -0.012 4.338 4.350 0.000 0.000 0.266 470 T C 1.946 176.666 174.700 0.034 0.000 1.076 470 T CA 0.869 62.983 62.100 0.023 0.000 1.135 470 T CB -0.255 68.643 68.868 0.050 0.000 0.890 470 T HN 0.184 nan 8.240 nan 0.000 0.480 471 Q N 1.335 121.147 119.800 0.020 0.000 2.297 471 Q HA 0.131 4.471 4.340 0.000 0.000 0.204 471 Q C 1.997 178.011 176.000 0.025 0.000 0.962 471 Q CA 1.135 56.952 55.803 0.023 0.000 0.879 471 Q CB -0.284 28.462 28.738 0.013 0.000 0.947 471 Q HN 0.547 nan 8.270 nan 0.000 0.462 472 K N -0.689 119.721 120.400 0.017 0.000 2.439 472 K HA -0.034 4.286 4.320 0.000 0.000 0.197 472 K C 1.141 177.762 176.600 0.036 0.000 1.041 472 K CA 0.616 56.914 56.287 0.019 0.000 0.970 472 K CB 0.360 32.862 32.500 0.004 0.000 0.773 472 K HN 0.161 nan 8.250 nan 0.000 0.479 473 Q N 0.199 120.027 119.800 0.046 0.000 2.282 473 Q HA 0.169 4.509 4.340 0.000 0.000 0.206 473 Q C -0.000 176.058 176.000 0.096 0.000 0.878 473 Q CA 0.115 55.964 55.803 0.076 0.000 0.944 473 Q CB 0.514 29.302 28.738 0.083 0.000 1.100 473 Q HN 0.287 nan 8.270 nan 0.000 0.509 474 L N 1.623 122.890 121.223 0.072 0.000 2.410 474 L HA 0.036 4.376 4.340 0.000 0.000 0.273 474 L C 1.150 178.056 176.870 0.060 0.000 1.152 474 L CA 0.615 55.493 54.840 0.063 0.000 0.855 474 L CB 0.370 42.458 42.059 0.048 0.000 1.129 474 L HN 0.334 nan 8.230 nan 0.000 0.463 475 S N 0.752 116.478 115.700 0.044 0.000 1.895 475 S HA -0.195 4.275 4.470 0.000 0.000 0.245 475 S C 0.398 175.017 174.600 0.032 0.000 1.057 475 S CA 0.763 58.980 58.200 0.029 0.000 1.369 475 S CB -0.924 62.313 63.200 0.062 0.000 1.690 475 S HN 0.613 nan 8.310 nan 0.000 0.555 476 K N 1.464 121.923 120.400 0.099 0.000 2.230 476 K HA 0.712 5.033 4.320 0.000 0.000 0.253 476 K C -0.048 176.653 176.600 0.168 0.000 1.008 476 K CA 0.129 56.536 56.287 0.200 0.000 0.910 476 K CB -0.010 32.604 32.500 0.190 0.000 0.994 476 K HN 0.318 nan 8.250 nan 0.000 0.495 477 F N 0.225 120.301 119.950 0.211 0.000 2.432 477 F HA 0.239 4.766 4.527 0.000 0.000 0.329 477 F C 0.122 176.124 175.800 0.338 0.000 1.076 477 F CA -0.545 57.614 58.000 0.265 0.000 1.018 477 F CB 0.930 40.032 39.000 0.169 0.000 1.201 477 F HN 0.391 nan 8.300 nan 0.000 0.489 478 W N 6.154 127.670 121.300 0.360 0.000 2.081 478 W HA 0.169 4.829 4.660 0.000 0.000 0.433 478 W C -0.986 175.724 176.519 0.318 0.000 0.876 478 W CA -0.208 57.345 57.345 0.347 0.000 1.631 478 W CB -0.200 29.415 29.460 0.258 0.000 1.757 478 W HN 0.735 nan 8.180 nan 0.000 0.298 479 N N 0.147 119.040 118.700 0.321 0.000 3.204 479 N HA 0.101 4.841 4.740 0.000 0.000 0.285 479 N C 0.398 176.016 175.510 0.180 0.000 1.536 479 N CA -0.619 52.603 53.050 0.288 0.000 0.832 479 N CB 0.388 38.995 38.487 0.200 0.000 1.645 479 N HN -0.008 nan 8.380 nan 0.000 0.586 480 E N -0.520 119.765 120.200 0.142 0.000 2.273 480 E HA -0.229 4.121 4.350 0.000 0.000 0.198 480 E C 1.153 177.722 176.600 -0.052 0.000 1.002 480 E CA 1.539 57.946 56.400 0.013 0.000 0.828 480 E CB 0.083 29.817 29.700 0.055 0.000 0.747 480 E HN 0.517 nan 8.360 nan 0.000 0.491 481 K N -0.248 120.149 120.400 -0.005 0.000 2.262 481 K HA 0.053 4.373 4.320 0.000 0.000 0.200 481 K C 1.900 178.483 176.600 -0.029 0.000 1.049 481 K CA 0.651 56.932 56.287 -0.010 0.000 0.979 481 K CB -0.291 32.223 32.500 0.024 0.000 0.773 481 K HN 0.287 nan 8.250 nan 0.000 0.474 482 L N 0.260 121.466 121.223 -0.028 0.000 2.093 482 L HA -0.034 4.306 4.340 0.000 0.000 0.208 482 L C 1.978 178.763 176.870 -0.143 0.000 1.085 482 L CA 0.962 55.766 54.840 -0.061 0.000 0.755 482 L CB -0.336 41.701 42.059 -0.036 0.000 0.904 482 L HN 0.266 nan 8.230 nan 0.000 0.435 483 L N 0.020 121.089 121.223 -0.258 0.000 1.976 483 L HA -0.284 4.056 4.340 0.000 0.000 0.209 483 L C 2.598 179.401 176.870 -0.112 0.000 1.071 483 L CA 2.377 57.074 54.840 -0.238 0.000 0.746 483 L CB -0.989 40.689 42.059 -0.634 0.000 0.890 483 L HN 0.523 nan 8.230 nan 0.000 0.432 484 Q N -0.924 118.802 119.800 -0.122 0.000 2.096 484 Q HA -0.280 4.060 4.340 0.000 0.000 0.208 484 Q C 1.591 177.539 176.000 -0.087 0.000 0.993 484 Q CA 2.436 58.185 55.803 -0.090 0.000 0.862 484 Q CB -0.228 28.467 28.738 -0.071 0.000 0.915 484 Q HN 0.625 nan 8.270 nan 0.000 0.416 485 D N -0.540 119.807 120.400 -0.088 0.000 2.249 485 D HA -0.055 4.585 4.640 0.000 0.000 0.205 485 D C 2.024 178.249 176.300 -0.125 0.000 0.962 485 D CA 0.708 54.658 54.000 -0.083 0.000 0.860 485 D CB 0.119 40.886 40.800 -0.054 0.000 0.955 485 D HN 0.157 nan 8.370 nan 0.000 0.505 486 V N 0.791 120.587 119.914 -0.197 0.000 2.270 486 V HA -0.250 3.870 4.120 0.000 0.000 0.245 486 V C 2.724 178.659 176.094 -0.265 0.000 1.043 486 V CA 1.214 63.311 62.300 -0.339 0.000 1.014 486 V CB -0.603 30.739 31.823 -0.801 0.000 0.645 486 V HN 0.264 nan 8.190 nan 0.000 0.447 487 C N 0.389 119.578 119.300 -0.185 0.000 2.398 487 C HA -0.175 4.285 4.460 0.000 0.000 0.276 487 C C 3.135 178.065 174.990 -0.101 0.000 1.222 487 C CA 1.007 59.963 59.018 -0.103 0.000 1.746 487 C CB -1.398 26.310 27.740 -0.053 0.000 2.039 487 C HN 0.645 nan 8.230 nan 0.000 0.470 488 A N 0.614 123.378 122.820 -0.094 0.000 1.908 488 A HA 0.016 4.336 4.320 0.000 0.000 0.218 488 A C 2.394 179.929 177.584 -0.081 0.000 1.181 488 A CA 2.251 54.241 52.037 -0.079 0.000 0.627 488 A CB -1.295 17.666 19.000 -0.066 0.000 0.818 488 A HN 0.573 nan 8.150 nan 0.000 0.445 489 G N -0.086 108.658 108.800 -0.093 0.000 2.433 489 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 489 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 489 G C 1.567 176.411 174.900 -0.094 0.000 1.186 489 G CA 1.064 46.111 45.100 -0.088 0.000 0.779 489 G HN 0.434 nan 8.290 nan 0.000 0.543 490 L N 0.825 121.977 121.223 -0.118 0.000 1.990 490 L HA -0.188 4.152 4.340 0.000 0.000 0.213 490 L C 3.461 180.253 176.870 -0.131 0.000 1.072 490 L CA 1.368 56.129 54.840 -0.131 0.000 0.755 490 L CB -0.590 41.385 42.059 -0.140 0.000 0.889 490 L HN 0.323 nan 8.230 nan 0.000 0.432 491 A N -0.318 122.435 122.820 -0.111 0.000 1.908 491 A HA -0.280 4.040 4.320 0.000 0.000 0.218 491 A C 2.297 179.830 177.584 -0.084 0.000 1.181 491 A CA 2.107 54.086 52.037 -0.098 0.000 0.627 491 A CB -0.562 18.388 19.000 -0.083 0.000 0.818 491 A HN 0.551 nan 8.150 nan 0.000 0.445 492 E N -0.532 119.624 120.200 -0.073 0.000 2.028 492 E HA -0.216 4.134 4.350 0.000 0.000 0.190 492 E C 2.071 178.637 176.600 -0.058 0.000 0.984 492 E CA 1.200 57.565 56.400 -0.059 0.000 0.800 492 E CB -0.253 29.417 29.700 -0.050 0.000 0.758 492 E HN 0.712 nan 8.360 nan 0.000 0.448 493 E N 0.140 120.302 120.200 -0.063 0.000 2.072 493 E HA -0.123 4.227 4.350 0.000 0.000 0.191 493 E C 1.738 178.302 176.600 -0.061 0.000 0.985 493 E CA 0.873 57.241 56.400 -0.054 0.000 0.801 493 E CB 0.080 29.751 29.700 -0.049 0.000 0.750 493 E HN 0.325 nan 8.360 nan 0.000 0.452 494 L N 1.109 122.276 121.223 -0.094 0.000 2.685 494 L HA 0.175 4.515 4.340 0.000 0.000 0.233 494 L C 0.862 177.672 176.870 -0.099 0.000 1.173 494 L CA -0.581 54.192 54.840 -0.112 0.000 0.961 494 L CB 0.325 42.261 42.059 -0.205 0.000 1.217 494 L HN -0.028 nan 8.230 nan 0.000 0.478 495 S N 1.191 116.844 115.700 -0.078 0.000 2.561 495 S HA 0.150 4.620 4.470 0.000 0.000 0.294 495 S C -0.152 174.414 174.600 -0.057 0.000 1.294 495 S CA -0.037 58.122 58.200 -0.067 0.000 1.055 495 S CB 0.311 63.479 63.200 -0.052 0.000 0.819 495 S HN 0.228 nan 8.310 nan 0.000 0.503 496 L N 4.028 125.219 121.223 -0.054 0.000 2.329 496 L HA 0.435 4.775 4.340 0.000 0.000 0.279 496 L C 0.544 177.394 176.870 -0.033 0.000 1.014 496 L CA -0.643 54.171 54.840 -0.043 0.000 0.814 496 L CB 1.976 44.007 42.059 -0.046 0.000 1.257 496 L HN 0.834 nan 8.230 nan 0.000 0.424 497 S N 2.964 118.648 115.700 -0.026 0.000 2.614 497 S HA 0.357 4.827 4.470 0.000 0.000 0.265 497 S C -1.874 172.715 174.600 -0.020 0.000 1.303 497 S CA -0.966 57.221 58.200 -0.022 0.000 1.000 497 S CB 1.200 64.389 63.200 -0.019 0.000 0.935 497 S HN 0.442 nan 8.310 nan 0.000 0.551 498 P HA 0.017 nan 4.420 nan 0.000 0.220 498 P C 0.515 177.807 177.300 -0.013 0.000 1.152 498 P CA 0.888 63.979 63.100 -0.015 0.000 0.812 498 P CB -0.151 31.540 31.700 -0.015 0.000 0.792 499 D N -0.596 119.795 120.400 -0.014 0.000 2.370 499 D HA 0.112 4.752 4.640 0.000 0.000 0.230 499 D C 0.284 176.574 176.300 -0.016 0.000 1.143 499 D CA -0.439 53.553 54.000 -0.014 0.000 0.834 499 D CB -0.622 40.169 40.800 -0.014 0.000 0.944 499 D HN -0.029 nan 8.370 nan 0.000 0.504 500 A N 1.709 124.519 122.820 -0.016 0.000 2.565 500 A HA 0.234 4.554 4.320 0.000 0.000 0.237 500 A C -2.100 175.475 177.584 -0.015 0.000 1.053 500 A CA -0.704 51.323 52.037 -0.017 0.000 0.755 500 A CB -0.353 18.637 19.000 -0.018 0.000 0.980 500 A HN 0.108 nan 8.150 nan 0.000 0.506 501 P HA 0.303 nan 4.420 nan 0.000 0.262 501 P C 1.022 178.317 177.300 -0.009 0.000 1.199 501 P CA 1.611 64.698 63.100 -0.021 0.000 0.763 501 P CB 0.626 32.304 31.700 -0.036 0.000 0.790 502 G N 2.206 111.004 108.800 -0.003 0.000 2.253 502 G HA2 0.044 4.005 3.960 0.000 0.000 0.209 502 G HA3 0.044 4.005 3.960 0.000 0.000 0.209 502 G C 0.632 175.542 174.900 0.017 0.000 0.997 502 G CA 0.192 45.298 45.100 0.009 0.000 0.640 502 G HN 0.934 nan 8.290 nan 0.000 0.496 503 G N 0.288 109.095 108.800 0.011 0.000 2.578 503 G HA2 -0.010 3.950 3.960 0.000 0.000 0.275 503 G HA3 -0.010 3.950 3.960 0.000 0.000 0.275 503 G C 0.780 175.701 174.900 0.036 0.000 1.271 503 G CA 0.938 46.047 45.100 0.016 0.000 0.941 503 G HN 1.791 nan 8.290 nan 0.000 0.564 504 M N -1.319 118.312 119.600 0.051 0.000 2.249 504 M HA -0.184 4.296 4.480 0.000 0.000 0.198 504 M C 1.211 177.570 176.300 0.098 0.000 0.394 504 M CA 0.469 55.834 55.300 0.108 0.000 0.427 504 M CB -1.391 31.331 32.600 0.203 0.000 1.307 504 M HN 0.497 nan 8.290 nan 0.000 0.924 505 I N -0.138 120.460 120.570 0.046 0.000 2.353 505 I HA -0.166 4.004 4.170 0.000 0.000 0.248 505 I C 2.373 178.497 176.117 0.011 0.000 1.119 505 I CA 1.632 62.939 61.300 0.013 0.000 1.417 505 I CB -0.808 37.190 38.000 -0.003 0.000 1.078 505 I HN 0.547 nan 8.210 nan 0.000 0.421 506 E N 0.677 120.899 120.200 0.037 0.000 2.028 506 E HA -0.238 4.112 4.350 0.000 0.000 0.190 506 E C 2.305 178.945 176.600 0.067 0.000 0.984 506 E CA 1.013 57.432 56.400 0.032 0.000 0.800 506 E CB -0.205 29.514 29.700 0.030 0.000 0.758 506 E HN 0.255 nan 8.360 nan 0.000 0.448 507 F N 2.332 122.241 119.950 -0.069 0.000 2.065 507 F HA -0.199 4.328 4.527 0.000 0.000 0.298 507 F C 2.393 178.128 175.800 -0.109 0.000 1.112 507 F CA 1.757 59.709 58.000 -0.081 0.000 1.212 507 F CB -0.362 38.603 39.000 -0.059 0.000 0.975 507 F HN -0.070 nan 8.300 nan 0.000 0.476 508 R N -0.200 120.204 120.500 -0.160 0.000 2.083 508 R HA -0.216 4.124 4.340 0.000 0.000 0.237 508 R C 2.377 178.516 176.300 -0.269 0.000 1.137 508 R CA 1.750 57.674 56.100 -0.294 0.000 0.951 508 R CB -0.603 29.607 30.300 -0.150 0.000 0.851 508 R HN 0.263 nan 8.270 nan 0.000 0.434 509 R N 0.646 121.045 120.500 -0.169 0.000 2.096 509 R HA -0.139 4.201 4.340 0.000 0.000 0.240 509 R C 1.939 178.126 176.300 -0.188 0.000 1.139 509 R CA 2.389 58.390 56.100 -0.165 0.000 0.952 509 R CB -0.676 29.560 30.300 -0.106 0.000 0.854 509 R HN 0.079 nan 8.270 nan 0.000 0.436 510 T N 0.909 115.364 114.554 -0.165 0.000 2.881 510 T HA -0.037 4.313 4.350 0.000 0.000 0.270 510 T C 1.629 176.168 174.700 -0.269 0.000 1.068 510 T CA 1.285 63.292 62.100 -0.155 0.000 1.131 510 T CB -0.056 68.777 68.868 -0.059 0.000 0.871 510 T HN 0.176 nan 8.240 nan 0.000 0.479 511 L N 1.126 122.071 121.223 -0.463 0.000 2.131 511 L HA -0.053 4.287 4.340 0.000 0.000 0.206 511 L C 3.130 179.589 176.870 -0.685 0.000 1.087 511 L CA 1.454 55.811 54.840 -0.806 0.000 0.767 511 L CB -0.958 40.456 42.059 -1.074 0.000 0.917 511 L HN 0.421 nan 8.230 nan 0.000 0.441 512 T N -1.370 112.951 114.554 -0.388 0.000 2.720 512 T HA -0.199 4.151 4.350 0.000 0.000 0.268 512 T C 1.820 176.533 174.700 0.021 0.000 1.037 512 T CA 1.176 63.154 62.100 -0.204 0.000 1.144 512 T CB -0.490 68.068 68.868 -0.516 0.000 0.864 512 T HN 0.212 nan 8.240 nan 0.000 0.444 513 L N 0.785 121.978 121.223 -0.050 0.000 2.023 513 L HA -0.007 4.333 4.340 0.000 0.000 0.205 513 L C 3.245 180.202 176.870 0.145 0.000 1.073 513 L CA 1.492 56.372 54.840 0.067 0.000 0.745 513 L CB -0.999 41.046 42.059 -0.023 0.000 0.900 513 L HN 0.317 nan 8.230 nan 0.000 0.435 514 S N -0.063 115.640 115.700 0.005 0.000 2.382 514 S HA -0.122 4.348 4.470 0.000 0.000 0.228 514 S C 1.888 176.583 174.600 0.159 0.000 1.027 514 S CA 1.332 59.566 58.200 0.056 0.000 0.991 514 S CB -0.409 62.751 63.200 -0.067 0.000 0.823 514 S HN 0.264 nan 8.310 nan 0.000 0.469 515 F N 0.413 120.337 119.950 -0.043 0.000 2.069 515 F HA -0.165 4.362 4.527 0.000 0.000 0.298 515 F C 2.260 178.047 175.800 -0.023 0.000 1.113 515 F CA 1.043 58.882 58.000 -0.268 0.000 1.214 515 F CB -0.429 38.532 39.000 -0.065 0.000 0.978 515 F HN 0.192 nan 8.300 nan 0.000 0.474 516 F N 0.594 120.762 119.950 0.362 0.000 2.120 516 F HA -0.313 4.214 4.527 0.000 0.000 0.300 516 F C 2.140 178.198 175.800 0.430 0.000 1.095 516 F CA 1.244 59.494 58.000 0.418 0.000 1.249 516 F CB -0.945 38.259 39.000 0.340 0.000 0.995 516 F HN -0.056 nan 8.300 nan 0.000 0.480 517 F N 1.473 121.419 119.950 -0.007 0.000 2.126 517 F HA -0.204 4.323 4.527 0.000 0.000 0.299 517 F C 2.290 178.088 175.800 -0.005 0.000 1.096 517 F CA 1.974 59.934 58.000 -0.067 0.000 1.255 517 F CB -0.689 38.319 39.000 0.012 0.000 0.997 517 F HN -0.072 nan 8.300 nan 0.000 0.479 518 K N -1.140 119.238 120.400 -0.036 0.000 2.097 518 K HA -0.195 4.125 4.320 0.000 0.000 0.206 518 K C 2.091 178.753 176.600 0.102 0.000 1.049 518 K CA 1.465 57.697 56.287 -0.091 0.000 0.933 518 K CB -0.591 31.763 32.500 -0.243 0.000 0.717 518 K HN 0.272 nan 8.250 nan 0.000 0.442 519 F N 1.062 121.033 119.950 0.034 0.000 2.051 519 F HA -0.260 4.267 4.527 0.000 0.000 0.296 519 F C 2.200 178.055 175.800 0.091 0.000 1.122 519 F CA 1.195 59.278 58.000 0.139 0.000 1.201 519 F CB -0.997 38.122 39.000 0.198 0.000 0.978 519 F HN 0.035 nan 8.300 nan 0.000 0.472 520 Y N 0.822 120.923 120.300 -0.332 0.000 2.062 520 Y HA -0.306 4.244 4.550 0.000 0.000 0.276 520 Y C 2.199 178.068 175.900 -0.052 0.000 1.189 520 Y CA 2.443 60.437 58.100 -0.177 0.000 1.130 520 Y CB -0.740 37.343 38.460 -0.629 0.000 0.959 520 Y HN 0.161 nan 8.280 nan 0.000 0.499 521 L N -1.094 119.961 121.223 -0.279 0.000 2.217 521 L HA -0.169 4.171 4.340 0.000 0.000 0.211 521 L C 2.174 178.901 176.870 -0.239 0.000 1.107 521 L CA 1.522 56.157 54.840 -0.341 0.000 0.783 521 L CB -0.592 41.217 42.059 -0.416 0.000 0.919 521 L HN 0.266 nan 8.230 nan 0.000 0.442 522 T N -0.973 113.485 114.554 -0.161 0.000 2.896 522 T HA -0.076 4.274 4.350 0.000 0.000 0.263 522 T C 2.002 176.551 174.700 -0.251 0.000 1.050 522 T CA 0.757 62.786 62.100 -0.119 0.000 1.140 522 T CB 0.045 68.934 68.868 0.034 0.000 0.877 522 T HN 0.032 nan 8.240 nan 0.000 0.457 523 V N 1.727 121.417 119.914 -0.373 0.000 2.407 523 V HA -0.086 4.034 4.120 0.000 0.000 0.248 523 V C 2.438 178.146 176.094 -0.643 0.000 1.055 523 V CA 1.342 63.257 62.300 -0.642 0.000 1.049 523 V CB -0.661 30.590 31.823 -0.953 0.000 0.662 523 V HN 0.429 nan 8.190 nan 0.000 0.455 524 L N 0.261 121.214 121.223 -0.450 0.000 2.056 524 L HA -0.186 4.154 4.340 0.000 0.000 0.207 524 L C 3.014 179.703 176.870 -0.302 0.000 1.078 524 L CA 2.074 56.697 54.840 -0.361 0.000 0.749 524 L CB -0.879 40.991 42.059 -0.315 0.000 0.901 524 L HN 0.424 nan 8.230 nan 0.000 0.433 525 K N 0.348 120.593 120.400 -0.259 0.000 2.063 525 K HA -0.207 4.113 4.320 0.000 0.000 0.208 525 K C 2.211 178.680 176.600 -0.219 0.000 1.048 525 K CA 1.967 58.140 56.287 -0.190 0.000 0.928 525 K CB -0.894 31.524 32.500 -0.136 0.000 0.713 525 K HN 0.234 nan 8.250 nan 0.000 0.442 526 K N 0.093 120.296 120.400 -0.329 0.000 2.031 526 K HA 0.178 4.499 4.320 0.000 0.000 0.205 526 K C 2.397 178.742 176.600 -0.424 0.000 1.049 526 K CA 1.027 57.086 56.287 -0.380 0.000 0.939 526 K CB -0.685 31.453 32.500 -0.603 0.000 0.717 526 K HN 0.501 nan 8.250 nan 0.000 0.438 527 L N 0.261 121.139 121.223 -0.575 0.000 1.913 527 L HA 0.022 4.362 4.340 0.000 0.000 0.217 527 L C 1.993 178.719 176.870 -0.241 0.000 1.086 527 L CA 1.465 56.053 54.840 -0.419 0.000 0.772 527 L CB -1.231 40.512 42.059 -0.527 0.000 0.887 527 L HN 0.464 nan 8.230 nan 0.000 0.432 528 G N 0.000 108.668 108.800 -0.220 0.000 5.446 528 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 528 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 528 G CA 0.000 45.016 45.100 -0.140 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925