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 1qja_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKNELVQKA KLAEQAERYD DMAACMKSVT EQGAELSNEE RNLLSVAYKN DATA SEQUENCE VVGARRSSWR VVSSIEXXXX XXXXXXQMAR EYREKIETEL RDICNDVLSL DATA SEQUENCE LEKFLIPNAS QAESKVFYLK MKGDYYRYLA EVAXXXDKKG IVDQSQQAYQ DATA SEQUENCE EAFEISKKEM QPTHPIRLGL ALNFSVFYYE ILNSPEKACS LAKTAFDEAI DATA SEQUENCE AELDTLSEES YKDSTLIMQL LRDNLTLWTS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 D N 0.846 121.238 120.400 -0.013 0.000 2.388 2 D HA 0.268 4.907 4.640 -0.001 0.000 0.254 2 D C 0.384 176.674 176.300 -0.016 0.000 1.111 2 D CA -0.388 53.604 54.000 -0.014 0.000 0.993 2 D CB 1.510 42.303 40.800 -0.011 0.000 1.118 2 D HN 0.566 nan 8.370 nan 0.000 0.502 3 K N 0.825 121.214 120.400 -0.018 0.000 2.020 3 K HA -0.226 4.094 4.320 -0.001 0.000 0.212 3 K C 1.460 178.051 176.600 -0.015 0.000 1.050 3 K CA 1.669 57.944 56.287 -0.020 0.000 0.929 3 K CB -0.083 32.405 32.500 -0.020 0.000 0.714 3 K HN 0.354 nan 8.250 nan 0.000 0.443 4 N N -0.187 118.506 118.700 -0.012 0.000 2.069 4 N HA -0.191 4.549 4.740 -0.001 0.000 0.191 4 N C 1.706 177.211 175.510 -0.010 0.000 1.031 4 N CA 1.612 54.656 53.050 -0.009 0.000 0.852 4 N CB -0.032 38.450 38.487 -0.008 0.000 1.018 4 N HN 0.347 nan 8.380 nan 0.000 0.423 5 E N 0.684 120.878 120.200 -0.011 0.000 2.077 5 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 5 E C 2.107 178.699 176.600 -0.012 0.000 0.989 5 E CA 0.729 57.123 56.400 -0.011 0.000 0.800 5 E CB -0.013 29.680 29.700 -0.011 0.000 0.746 5 E HN 0.334 nan 8.360 nan 0.000 0.452 6 L N 0.360 121.575 121.223 -0.014 0.000 2.017 6 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 6 L C 2.464 179.328 176.870 -0.011 0.000 1.073 6 L CA 0.751 55.582 54.840 -0.015 0.000 0.745 6 L CB -0.396 41.651 42.059 -0.019 0.000 0.894 6 L HN 0.061 nan 8.230 nan 0.000 0.432 7 V N -0.411 119.497 119.914 -0.009 0.000 2.287 7 V HA -0.347 3.772 4.120 -0.001 0.000 0.248 7 V C 2.469 178.561 176.094 -0.003 0.000 1.053 7 V CA 1.871 64.169 62.300 -0.004 0.000 1.027 7 V CB -0.576 31.245 31.823 -0.004 0.000 0.646 7 V HN 0.505 nan 8.190 nan 0.000 0.447 8 Q N -0.456 119.340 119.800 -0.006 0.000 2.084 8 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 8 Q C 2.457 178.451 176.000 -0.011 0.000 0.978 8 Q CA 1.544 57.343 55.803 -0.007 0.000 0.844 8 Q CB -0.265 28.468 28.738 -0.008 0.000 0.898 8 Q HN 0.463 nan 8.270 nan 0.000 0.426 9 K N 0.333 120.725 120.400 -0.013 0.000 2.148 9 K HA -0.080 4.239 4.320 -0.001 0.000 0.204 9 K C 1.957 178.545 176.600 -0.020 0.000 1.050 9 K CA 1.006 57.282 56.287 -0.018 0.000 0.942 9 K CB -0.047 32.441 32.500 -0.021 0.000 0.724 9 K HN 0.183 nan 8.250 nan 0.000 0.446 10 A N 1.623 124.436 122.820 -0.012 0.000 1.933 10 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 10 A C 1.956 179.539 177.584 -0.001 0.000 1.175 10 A CA 1.448 53.482 52.037 -0.005 0.000 0.628 10 A CB -0.247 18.758 19.000 0.008 0.000 0.814 10 A HN 0.275 nan 8.150 nan 0.000 0.444 11 K N -0.463 119.938 120.400 0.001 0.000 2.057 11 K HA -0.012 4.307 4.320 -0.001 0.000 0.207 11 K C 1.896 178.489 176.600 -0.011 0.000 1.049 11 K CA 1.243 57.532 56.287 0.003 0.000 0.931 11 K CB -0.355 32.147 32.500 0.003 0.000 0.714 11 K HN 0.441 nan 8.250 nan 0.000 0.440 12 L N 0.550 121.761 121.223 -0.021 0.000 2.056 12 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 12 L C 2.587 179.421 176.870 -0.059 0.000 1.078 12 L CA 1.006 55.826 54.840 -0.034 0.000 0.749 12 L CB -0.518 41.522 42.059 -0.032 0.000 0.901 12 L HN 0.223 nan 8.230 nan 0.000 0.433 13 A N -0.299 122.481 122.820 -0.067 0.000 1.883 13 A HA -0.294 4.025 4.320 -0.001 0.000 0.217 13 A C 2.205 179.678 177.584 -0.184 0.000 1.186 13 A CA 2.008 53.976 52.037 -0.116 0.000 0.624 13 A CB -0.597 18.348 19.000 -0.093 0.000 0.822 13 A HN 0.491 nan 8.150 nan 0.000 0.444 14 E N -0.722 119.417 120.200 -0.101 0.000 2.049 14 E HA -0.276 4.074 4.350 -0.001 0.000 0.198 14 E C 2.132 178.679 176.600 -0.088 0.000 1.007 14 E CA 1.548 57.912 56.400 -0.059 0.000 0.809 14 E CB -0.155 29.585 29.700 0.067 0.000 0.749 14 E HN 0.575 nan 8.360 nan 0.000 0.450 15 Q N -0.462 119.306 119.800 -0.053 0.000 2.181 15 Q HA -0.119 4.220 4.340 -0.001 0.000 0.205 15 Q C 1.803 177.755 176.000 -0.082 0.000 0.980 15 Q CA 1.367 57.144 55.803 -0.044 0.000 0.862 15 Q CB -0.224 28.498 28.738 -0.027 0.000 0.905 15 Q HN 0.348 nan 8.270 nan 0.000 0.429 16 A N 0.370 123.115 122.820 -0.125 0.000 2.251 16 A HA 0.026 4.345 4.320 -0.001 0.000 0.209 16 A C 0.155 177.610 177.584 -0.216 0.000 1.187 16 A CA 0.093 52.050 52.037 -0.134 0.000 0.823 16 A CB -0.102 18.829 19.000 -0.115 0.000 0.846 16 A HN 0.407 nan 8.150 nan 0.000 0.486 17 E N -0.900 119.079 120.200 -0.368 0.000 2.389 17 E HA -0.204 4.145 4.350 -0.001 0.000 0.243 17 E C -0.329 175.845 176.600 -0.710 0.000 1.154 17 E CA 0.408 56.397 56.400 -0.685 0.000 0.723 17 E CB -1.230 28.329 29.700 -0.235 0.000 1.261 17 E HN 0.656 nan 8.360 nan 0.000 0.390 18 R N 0.610 120.741 120.500 -0.616 0.000 3.050 18 R HA 0.163 4.502 4.340 -0.001 0.000 0.275 18 R C 0.164 176.273 176.300 -0.319 0.000 1.373 18 R CA -0.300 55.601 56.100 -0.332 0.000 1.612 18 R CB 0.221 30.408 30.300 -0.187 0.000 1.218 18 R HN 0.184 nan 8.270 nan 0.000 0.621 19 Y N 0.013 120.288 120.300 -0.042 0.000 2.352 19 Y HA -0.179 4.370 4.550 -0.002 0.000 0.292 19 Y C 1.637 177.469 175.900 -0.112 0.000 1.136 19 Y CA 0.909 58.968 58.100 -0.069 0.000 1.227 19 Y CB 0.059 38.486 38.460 -0.055 0.000 0.991 19 Y HN 0.297 nan 8.280 nan 0.000 0.545 20 D N 0.071 120.490 120.400 0.033 0.000 2.117 20 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 20 D C 1.640 177.904 176.300 -0.059 0.000 0.987 20 D CA 1.534 55.514 54.000 -0.033 0.000 0.829 20 D CB -0.324 40.468 40.800 -0.012 0.000 0.961 20 D HN 0.291 nan 8.370 nan 0.000 0.460 21 D N -0.113 120.254 120.400 -0.055 0.000 2.117 21 D HA -0.131 4.508 4.640 -0.001 0.000 0.197 21 D C 2.033 178.298 176.300 -0.058 0.000 0.987 21 D CA 0.476 54.443 54.000 -0.055 0.000 0.829 21 D CB -0.314 40.450 40.800 -0.061 0.000 0.961 21 D HN 0.202 nan 8.370 nan 0.000 0.460 22 M N 0.473 120.039 119.600 -0.056 0.000 2.080 22 M HA -0.196 4.283 4.480 -0.001 0.000 0.260 22 M C 2.038 178.302 176.300 -0.061 0.000 1.068 22 M CA 1.786 57.068 55.300 -0.030 0.000 1.109 22 M CB 0.034 32.655 32.600 0.036 0.000 1.342 22 M HN 0.022 nan 8.290 nan 0.000 0.405 23 A N 0.122 122.850 122.820 -0.154 0.000 1.902 23 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 23 A C 2.283 179.773 177.584 -0.156 0.000 1.181 23 A CA 1.926 53.752 52.037 -0.351 0.000 0.623 23 A CB -1.174 17.311 19.000 -0.859 0.000 0.818 23 A HN 0.660 nan 8.150 nan 0.000 0.443 24 A N -0.861 121.902 122.820 -0.096 0.000 1.908 24 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 24 A C 2.318 179.893 177.584 -0.016 0.000 1.181 24 A CA 1.744 53.763 52.037 -0.030 0.000 0.627 24 A CB -1.323 17.662 19.000 -0.025 0.000 0.818 24 A HN 0.618 nan 8.150 nan 0.000 0.445 25 C N -1.019 118.266 119.300 -0.024 0.000 2.432 25 C HA -0.136 4.323 4.460 -0.001 0.000 0.277 25 C C 2.851 177.837 174.990 -0.007 0.000 1.249 25 C CA 1.428 60.436 59.018 -0.017 0.000 1.725 25 C CB -1.030 26.700 27.740 -0.016 0.000 2.028 25 C HN 0.577 nan 8.230 nan 0.000 0.477 26 M N 0.981 120.588 119.600 0.011 0.000 2.229 26 M HA -0.069 4.410 4.480 -0.001 0.000 0.264 26 M C 2.109 178.437 176.300 0.046 0.000 1.063 26 M CA 1.322 56.645 55.300 0.038 0.000 1.114 26 M CB -1.437 31.212 32.600 0.081 0.000 1.387 26 M HN 0.514 nan 8.290 nan 0.000 0.420 27 K N 0.140 120.589 120.400 0.083 0.000 2.057 27 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 27 K C 1.979 178.545 176.600 -0.057 0.000 1.049 27 K CA 1.787 58.108 56.287 0.057 0.000 0.931 27 K CB 0.082 32.668 32.500 0.143 0.000 0.714 27 K HN 0.157 nan 8.250 nan 0.000 0.440 28 S N 0.580 116.254 115.700 -0.043 0.000 2.359 28 S HA -0.126 4.343 4.470 -0.001 0.000 0.224 28 S C 1.970 176.505 174.600 -0.107 0.000 1.035 28 S CA 1.450 59.606 58.200 -0.073 0.000 1.018 28 S CB -0.267 62.907 63.200 -0.044 0.000 0.876 28 S HN 0.172 nan 8.310 nan 0.000 0.448 29 V N 1.839 121.704 119.914 -0.081 0.000 2.332 29 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 29 V C 2.505 178.506 176.094 -0.154 0.000 1.055 29 V CA 2.126 64.374 62.300 -0.087 0.000 1.038 29 V CB -1.377 30.418 31.823 -0.047 0.000 0.651 29 V HN 0.522 nan 8.190 nan 0.000 0.450 30 T N -0.483 113.956 114.554 -0.191 0.000 2.788 30 T HA -0.198 4.151 4.350 -0.001 0.000 0.268 30 T C 1.717 175.978 174.700 -0.733 0.000 1.044 30 T CA 1.474 63.375 62.100 -0.332 0.000 1.139 30 T CB -0.270 68.439 68.868 -0.266 0.000 0.867 30 T HN 0.577 nan 8.240 nan 0.000 0.454 31 E N 0.922 120.702 120.200 -0.700 0.000 2.409 31 E HA -0.083 4.266 4.350 -0.001 0.000 0.198 31 E C 2.139 178.457 176.600 -0.471 0.000 1.024 31 E CA 0.463 56.336 56.400 -0.878 0.000 0.861 31 E CB -0.041 29.427 29.700 -0.387 0.000 0.788 31 E HN 0.606 nan 8.360 nan 0.000 0.521 32 Q N -0.882 118.746 119.800 -0.287 0.000 2.435 32 Q HA 0.028 4.367 4.340 -0.001 0.000 0.207 32 Q C 1.429 177.395 176.000 -0.058 0.000 0.956 32 Q CA 0.568 56.299 55.803 -0.120 0.000 0.917 32 Q CB 0.495 29.187 28.738 -0.078 0.000 0.997 32 Q HN 0.387 nan 8.270 nan 0.000 0.497 33 G N 0.691 109.430 108.800 -0.102 0.000 2.205 33 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.261 33 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.261 33 G C 0.344 175.278 174.900 0.058 0.000 0.980 33 G CA 0.059 45.215 45.100 0.093 0.000 0.632 33 G HN 0.585 nan 8.290 nan 0.000 0.533 34 A N 0.123 122.948 122.820 0.008 0.000 2.386 34 A HA 0.589 4.909 4.320 -0.001 0.000 0.248 34 A C 0.556 178.151 177.584 0.019 0.000 1.082 34 A CA 0.387 52.433 52.037 0.016 0.000 0.789 34 A CB 0.296 19.298 19.000 0.004 0.000 1.025 34 A HN 0.530 nan 8.150 nan 0.000 0.490 35 E N 0.401 120.620 120.200 0.031 0.000 2.413 35 E HA 0.180 4.529 4.350 -0.001 0.000 0.263 35 E C -0.618 176.007 176.600 0.041 0.000 1.015 35 E CA 0.012 56.439 56.400 0.046 0.000 0.916 35 E CB 0.279 30.012 29.700 0.055 0.000 0.947 35 E HN 0.519 nan 8.360 nan 0.000 0.440 36 L N 3.060 124.324 121.223 0.068 0.000 2.397 36 L HA 0.080 4.419 4.340 -0.001 0.000 0.271 36 L C 0.945 177.835 176.870 0.034 0.000 1.148 36 L CA -0.363 54.511 54.840 0.056 0.000 0.825 36 L CB 0.923 43.038 42.059 0.093 0.000 1.117 36 L HN 0.592 nan 8.230 nan 0.000 0.456 37 S N 1.911 117.614 115.700 0.005 0.000 2.606 37 S HA -0.044 4.425 4.470 -0.001 0.000 0.257 37 S C 1.010 175.578 174.600 -0.053 0.000 1.327 37 S CA -0.169 58.021 58.200 -0.017 0.000 0.984 37 S CB 0.679 63.870 63.200 -0.015 0.000 0.941 37 S HN 0.803 nan 8.310 nan 0.000 0.576 38 N N 0.538 119.195 118.700 -0.073 0.000 2.142 38 N HA -0.206 4.534 4.740 -0.001 0.000 0.186 38 N C 1.703 177.147 175.510 -0.110 0.000 1.023 38 N CA 1.638 54.612 53.050 -0.127 0.000 0.852 38 N CB -0.374 38.056 38.487 -0.094 0.000 0.998 38 N HN 0.871 nan 8.380 nan 0.000 0.424 39 E N 0.598 120.763 120.200 -0.058 0.000 2.051 39 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 39 E C 1.571 178.156 176.600 -0.025 0.000 0.991 39 E CA 1.215 57.595 56.400 -0.033 0.000 0.799 39 E CB 0.007 29.697 29.700 -0.017 0.000 0.748 39 E HN 0.465 nan 8.360 nan 0.000 0.449 40 E N 0.155 120.343 120.200 -0.020 0.000 2.110 40 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 40 E C 2.310 178.916 176.600 0.010 0.000 0.988 40 E CA 0.650 57.051 56.400 0.002 0.000 0.804 40 E CB -0.065 29.639 29.700 0.006 0.000 0.745 40 E HN 0.145 nan 8.360 nan 0.000 0.458 41 R N 0.667 121.138 120.500 -0.048 0.000 2.091 41 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 41 R C 1.876 178.137 176.300 -0.064 0.000 1.136 41 R CA 1.460 57.494 56.100 -0.110 0.000 0.959 41 R CB -0.120 29.883 30.300 -0.496 0.000 0.856 41 R HN 0.158 nan 8.270 nan 0.000 0.437 42 N N 0.527 119.178 118.700 -0.082 0.000 2.188 42 N HA -0.115 4.625 4.740 -0.001 0.000 0.184 42 N C 1.839 177.418 175.510 0.115 0.000 1.018 42 N CA 0.956 54.038 53.050 0.053 0.000 0.858 42 N CB -0.220 38.279 38.487 0.021 0.000 0.989 42 N HN 0.196 nan 8.380 nan 0.000 0.426 43 L N 0.042 121.314 121.223 0.081 0.000 2.056 43 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 43 L C 2.203 179.155 176.870 0.137 0.000 1.078 43 L CA 0.544 55.442 54.840 0.096 0.000 0.749 43 L CB -0.470 41.627 42.059 0.064 0.000 0.901 43 L HN 0.125 nan 8.230 nan 0.000 0.433 44 L N -0.505 120.814 121.223 0.159 0.000 1.970 44 L HA -0.266 4.074 4.340 -0.001 0.000 0.212 44 L C 2.792 179.850 176.870 0.314 0.000 1.071 44 L CA 2.212 57.193 54.840 0.235 0.000 0.751 44 L CB -0.747 41.458 42.059 0.242 0.000 0.889 44 L HN 0.226 nan 8.230 nan 0.000 0.432 45 S N -1.383 114.520 115.700 0.338 0.000 2.359 45 S HA -0.190 4.279 4.470 -0.001 0.000 0.224 45 S C 1.994 176.759 174.600 0.276 0.000 1.035 45 S CA 1.742 60.163 58.200 0.370 0.000 1.018 45 S CB -0.544 62.959 63.200 0.505 0.000 0.876 45 S HN 0.320 nan 8.310 nan 0.000 0.448 46 V N 2.223 122.260 119.914 0.205 0.000 2.332 46 V HA -0.168 3.951 4.120 -0.001 0.000 0.248 46 V C 2.850 178.984 176.094 0.066 0.000 1.055 46 V CA 1.833 64.204 62.300 0.118 0.000 1.038 46 V CB -1.462 30.428 31.823 0.112 0.000 0.651 46 V HN 0.636 nan 8.190 nan 0.000 0.450 47 A N -0.943 121.941 122.820 0.107 0.000 1.851 47 A HA -0.253 4.066 4.320 -0.001 0.000 0.216 47 A C 2.093 179.641 177.584 -0.060 0.000 1.195 47 A CA 2.152 54.213 52.037 0.039 0.000 0.622 47 A CB -0.881 18.106 19.000 -0.020 0.000 0.831 47 A HN 0.538 nan 8.150 nan 0.000 0.444 48 Y N -0.222 120.134 120.300 0.093 0.000 2.242 48 Y HA -0.145 4.404 4.550 -0.002 0.000 0.291 48 Y C 2.440 178.451 175.900 0.184 0.000 1.137 48 Y CA 1.885 60.052 58.100 0.112 0.000 1.181 48 Y CB -0.261 38.223 38.460 0.040 0.000 0.989 48 Y HN 0.353 nan 8.280 nan 0.000 0.527 49 K N 0.536 121.125 120.400 0.315 0.000 2.032 49 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 49 K C 1.772 178.354 176.600 -0.030 0.000 1.048 49 K CA 1.913 58.301 56.287 0.168 0.000 0.927 49 K CB -0.260 32.310 32.500 0.116 0.000 0.712 49 K HN 0.234 nan 8.250 nan 0.000 0.441 50 N N -0.143 118.454 118.700 -0.172 0.000 2.188 50 N HA -0.131 4.608 4.740 -0.001 0.000 0.184 50 N C 1.736 177.148 175.510 -0.163 0.000 1.018 50 N CA 1.415 54.255 53.050 -0.351 0.000 0.858 50 N CB -0.025 37.819 38.487 -1.072 0.000 0.989 50 N HN 0.024 nan 8.380 nan 0.000 0.426 51 V N 0.907 120.783 119.914 -0.064 0.000 2.307 51 V HA -0.136 3.983 4.120 -0.001 0.000 0.245 51 V C 2.373 178.487 176.094 0.033 0.000 1.045 51 V CA 1.153 63.457 62.300 0.007 0.000 1.024 51 V CB -0.438 31.367 31.823 -0.030 0.000 0.651 51 V HN 0.086 nan 8.190 nan 0.000 0.449 52 V N 0.634 120.595 119.914 0.079 0.000 2.548 52 V HA -0.093 4.026 4.120 -0.001 0.000 0.249 52 V C 2.439 178.461 176.094 -0.120 0.000 1.055 52 V CA 2.096 64.414 62.300 0.029 0.000 1.065 52 V CB -0.514 31.377 31.823 0.114 0.000 0.681 52 V HN 0.582 nan 8.190 nan 0.000 0.462 53 G N -0.575 108.137 108.800 -0.147 0.000 2.440 53 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.218 53 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.218 53 G C 1.781 176.625 174.900 -0.092 0.000 1.154 53 G CA 1.065 46.062 45.100 -0.171 0.000 0.767 53 G HN 0.693 nan 8.290 nan 0.000 0.552 54 A N 0.824 123.613 122.820 -0.051 0.000 1.883 54 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 54 A C 2.504 180.090 177.584 0.003 0.000 1.186 54 A CA 2.107 54.139 52.037 -0.008 0.000 0.624 54 A CB -0.363 18.648 19.000 0.020 0.000 0.822 54 A HN 0.287 nan 8.150 nan 0.000 0.444 55 R N -0.335 120.163 120.500 -0.003 0.000 2.075 55 R HA -0.003 4.336 4.340 -0.001 0.000 0.232 55 R C 2.316 178.638 176.300 0.036 0.000 1.126 55 R CA 1.637 57.747 56.100 0.017 0.000 0.963 55 R CB -0.467 29.841 30.300 0.013 0.000 0.858 55 R HN 0.614 nan 8.270 nan 0.000 0.435 56 R N -0.555 119.919 120.500 -0.042 0.000 2.091 56 R HA -0.098 4.241 4.340 -0.001 0.000 0.238 56 R C 2.382 178.735 176.300 0.089 0.000 1.136 56 R CA 1.701 57.782 56.100 -0.032 0.000 0.959 56 R CB -0.541 29.650 30.300 -0.182 0.000 0.856 56 R HN 0.194 nan 8.270 nan 0.000 0.437 57 S N 0.204 115.928 115.700 0.040 0.000 2.368 57 S HA -0.114 4.355 4.470 -0.001 0.000 0.224 57 S C 1.981 176.633 174.600 0.086 0.000 1.029 57 S CA 1.589 59.825 58.200 0.059 0.000 0.988 57 S CB -0.072 63.142 63.200 0.024 0.000 0.838 57 S HN 0.250 nan 8.310 nan 0.000 0.462 58 S N 0.163 115.910 115.700 0.078 0.000 2.356 58 S HA -0.105 4.364 4.470 -0.001 0.000 0.223 58 S C 1.214 175.856 174.600 0.071 0.000 1.032 58 S CA 1.310 59.544 58.200 0.057 0.000 1.005 58 S CB -0.720 62.491 63.200 0.019 0.000 0.867 58 S HN 0.801 nan 8.310 nan 0.000 0.449 59 W N 2.738 123.996 121.300 -0.069 0.000 2.318 59 W HA -0.196 4.463 4.660 -0.001 0.000 0.313 59 W C 2.357 178.859 176.519 -0.028 0.000 1.221 59 W CA 1.590 58.899 57.345 -0.060 0.000 1.266 59 W CB -0.217 29.212 29.460 -0.052 0.000 1.150 59 W HN 0.149 nan 8.180 nan 0.000 0.496 60 R N -0.487 120.217 120.500 0.340 0.000 2.083 60 R HA -0.214 4.125 4.340 -0.001 0.000 0.237 60 R C 1.978 178.263 176.300 -0.025 0.000 1.137 60 R CA 2.243 58.455 56.100 0.186 0.000 0.951 60 R CB -1.207 29.215 30.300 0.203 0.000 0.851 60 R HN 0.180 nan 8.270 nan 0.000 0.434 61 V N 0.456 120.367 119.914 -0.004 0.000 2.233 61 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 61 V C 2.345 178.394 176.094 -0.075 0.000 1.050 61 V CA 1.909 64.195 62.300 -0.023 0.000 1.010 61 V CB -0.412 31.418 31.823 0.013 0.000 0.637 61 V HN 0.148 nan 8.190 nan 0.000 0.444 62 V N 0.910 120.755 119.914 -0.115 0.000 2.379 62 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 62 V C 2.669 178.605 176.094 -0.264 0.000 1.044 62 V CA 1.970 64.192 62.300 -0.130 0.000 1.036 62 V CB -0.772 30.992 31.823 -0.098 0.000 0.664 62 V HN 0.749 nan 8.190 nan 0.000 0.453 63 S N -0.141 115.247 115.700 -0.521 0.000 2.383 63 S HA -0.245 4.224 4.470 -0.001 0.000 0.229 63 S C 2.138 176.546 174.600 -0.320 0.000 1.030 63 S CA 1.773 59.593 58.200 -0.634 0.000 1.002 63 S CB -0.705 61.743 63.200 -1.254 0.000 0.829 63 S HN 0.508 nan 8.310 nan 0.000 0.467 64 S N 1.254 116.821 115.700 -0.221 0.000 2.402 64 S HA 0.070 4.539 4.470 -0.001 0.000 0.229 64 S C 1.728 176.281 174.600 -0.079 0.000 1.021 64 S CA 0.842 58.976 58.200 -0.110 0.000 0.974 64 S CB -0.613 62.550 63.200 -0.061 0.000 0.800 64 S HN 0.589 nan 8.310 nan 0.000 0.484 65 I N 1.033 121.555 120.570 -0.081 0.000 2.233 65 I HA -0.029 4.140 4.170 -0.001 0.000 0.243 65 I C 1.699 177.783 176.117 -0.054 0.000 1.093 65 I CA 0.857 62.127 61.300 -0.049 0.000 1.380 65 I CB -0.252 37.731 38.000 -0.029 0.000 1.067 65 I HN 0.449 nan 8.210 nan 0.000 0.413 78 M N 1.329 120.932 119.600 0.004 0.000 2.080 78 M HA -0.023 4.456 4.480 -0.001 0.000 0.260 78 M C 1.980 178.298 176.300 0.030 0.000 1.068 78 M CA 2.395 57.698 55.300 0.004 0.000 1.109 78 M CB -0.074 32.514 32.600 -0.021 0.000 1.342 78 M HN 0.437 nan 8.290 nan 0.000 0.405 79 A N 0.052 122.884 122.820 0.021 0.000 1.883 79 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 79 A C 2.174 179.780 177.584 0.035 0.000 1.186 79 A CA 2.163 54.223 52.037 0.037 0.000 0.624 79 A CB -0.880 18.120 19.000 -0.001 0.000 0.822 79 A HN 0.615 nan 8.150 nan 0.000 0.444 80 R N -0.265 120.242 120.500 0.012 0.000 2.081 80 R HA -0.179 4.161 4.340 -0.001 0.000 0.235 80 R C 2.174 178.496 176.300 0.036 0.000 1.131 80 R CA 1.838 57.941 56.100 0.004 0.000 0.960 80 R CB -0.334 29.969 30.300 0.005 0.000 0.856 80 R HN 0.701 nan 8.270 nan 0.000 0.436 81 E N -0.763 119.474 120.200 0.063 0.000 2.110 81 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 81 E C 1.626 178.312 176.600 0.144 0.000 0.988 81 E CA 1.033 57.484 56.400 0.085 0.000 0.804 81 E CB -0.153 29.593 29.700 0.077 0.000 0.745 81 E HN 0.388 nan 8.360 nan 0.000 0.458 82 Y N 1.590 121.885 120.300 -0.009 0.000 2.163 82 Y HA -0.132 4.417 4.550 -0.001 0.000 0.288 82 Y C 2.381 178.278 175.900 -0.005 0.000 1.136 82 Y CA 1.654 59.751 58.100 -0.006 0.000 1.147 82 Y CB -0.333 38.116 38.460 -0.019 0.000 0.987 82 Y HN -0.085 nan 8.280 nan 0.000 0.509 83 R N 0.665 121.139 120.500 -0.044 0.000 2.091 83 R HA -0.201 4.138 4.340 -0.001 0.000 0.238 83 R C 2.039 178.327 176.300 -0.020 0.000 1.136 83 R CA 2.072 58.069 56.100 -0.172 0.000 0.959 83 R CB -0.323 29.808 30.300 -0.281 0.000 0.856 83 R HN 0.488 nan 8.270 nan 0.000 0.437 84 E N 0.228 120.449 120.200 0.034 0.000 2.085 84 E HA -0.239 4.110 4.350 -0.001 0.000 0.194 84 E C 2.055 178.700 176.600 0.074 0.000 0.994 84 E CA 1.455 57.905 56.400 0.083 0.000 0.801 84 E CB -0.039 29.703 29.700 0.070 0.000 0.743 84 E HN 0.296 nan 8.360 nan 0.000 0.453 85 K N 0.841 121.267 120.400 0.044 0.000 2.057 85 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 85 K C 2.030 178.626 176.600 -0.006 0.000 1.049 85 K CA 1.098 57.404 56.287 0.032 0.000 0.931 85 K CB -0.026 32.512 32.500 0.064 0.000 0.714 85 K HN 0.052 nan 8.250 nan 0.000 0.440 86 I N 0.781 121.306 120.570 -0.075 0.000 2.353 86 I HA -0.201 3.969 4.170 -0.001 0.000 0.248 86 I C 2.436 178.620 176.117 0.112 0.000 1.119 86 I CA 1.081 62.356 61.300 -0.042 0.000 1.417 86 I CB -0.190 37.744 38.000 -0.110 0.000 1.078 86 I HN 0.335 nan 8.210 nan 0.000 0.421 87 E N 0.486 120.827 120.200 0.234 0.000 2.085 87 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 87 E C 2.038 178.689 176.600 0.084 0.000 0.994 87 E CA 1.890 58.416 56.400 0.210 0.000 0.801 87 E CB 0.088 29.973 29.700 0.308 0.000 0.743 87 E HN 0.405 nan 8.360 nan 0.000 0.453 88 T N 0.636 115.235 114.554 0.074 0.000 2.746 88 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 88 T C 1.489 176.213 174.700 0.040 0.000 1.039 88 T CA 1.368 63.498 62.100 0.050 0.000 1.142 88 T CB -0.181 68.716 68.868 0.049 0.000 0.866 88 T HN 0.275 nan 8.240 nan 0.000 0.444 89 E N 0.642 120.866 120.200 0.040 0.000 2.077 89 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 89 E C 2.165 178.790 176.600 0.041 0.000 0.989 89 E CA 0.733 57.156 56.400 0.039 0.000 0.800 89 E CB -0.240 29.481 29.700 0.035 0.000 0.746 89 E HN 0.196 nan 8.360 nan 0.000 0.452 90 L N 1.802 123.043 121.223 0.031 0.000 2.012 90 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 90 L C 2.274 179.155 176.870 0.019 0.000 1.073 90 L CA 1.913 56.761 54.840 0.012 0.000 0.748 90 L CB -0.843 41.191 42.059 -0.041 0.000 0.891 90 L HN -0.021 nan 8.230 nan 0.000 0.431 91 R N -0.577 119.927 120.500 0.005 0.000 2.081 91 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 91 R C 1.902 178.208 176.300 0.010 0.000 1.131 91 R CA 1.800 57.902 56.100 0.002 0.000 0.960 91 R CB -0.191 30.111 30.300 0.002 0.000 0.856 91 R HN 0.431 nan 8.270 nan 0.000 0.436 92 D N 0.538 120.951 120.400 0.022 0.000 2.117 92 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 92 D C 1.959 178.279 176.300 0.034 0.000 0.987 92 D CA 1.362 55.376 54.000 0.023 0.000 0.829 92 D CB -0.228 40.592 40.800 0.033 0.000 0.961 92 D HN 0.326 nan 8.370 nan 0.000 0.460 93 I N 0.674 121.286 120.570 0.070 0.000 2.127 93 I HA -0.311 3.859 4.170 -0.001 0.000 0.241 93 I C 2.512 178.663 176.117 0.055 0.000 1.075 93 I CA 0.877 62.250 61.300 0.122 0.000 1.334 93 I CB -0.299 37.815 38.000 0.190 0.000 1.040 93 I HN 0.062 nan 8.210 nan 0.000 0.405 94 C N 0.752 120.107 119.300 0.092 0.000 2.413 94 C HA -0.153 4.306 4.460 -0.001 0.000 0.276 94 C C 2.634 177.551 174.990 -0.122 0.000 1.248 94 C CA 0.911 59.978 59.018 0.082 0.000 1.742 94 C CB -1.488 26.316 27.740 0.106 0.000 2.017 94 C HN 0.553 nan 8.230 nan 0.000 0.481 95 N N 0.884 119.523 118.700 -0.101 0.000 2.188 95 N HA -0.112 4.627 4.740 -0.001 0.000 0.184 95 N C 1.398 176.825 175.510 -0.137 0.000 1.018 95 N CA 1.251 54.225 53.050 -0.127 0.000 0.858 95 N CB -0.643 37.803 38.487 -0.069 0.000 0.989 95 N HN 0.527 nan 8.380 nan 0.000 0.426 96 D N 0.761 121.089 120.400 -0.119 0.000 2.092 96 D HA -0.100 4.540 4.640 -0.001 0.000 0.193 96 D C 1.941 178.062 176.300 -0.297 0.000 0.994 96 D CA 0.751 54.666 54.000 -0.141 0.000 0.828 96 D CB -0.121 40.638 40.800 -0.068 0.000 0.963 96 D HN -0.056 nan 8.370 nan 0.000 0.450 97 V N 0.791 120.403 119.914 -0.503 0.000 2.295 97 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 97 V C 2.788 178.615 176.094 -0.444 0.000 1.049 97 V CA 1.224 63.087 62.300 -0.728 0.000 1.024 97 V CB -0.502 30.607 31.823 -1.189 0.000 0.648 97 V HN 0.266 nan 8.190 nan 0.000 0.447 98 L N 0.242 121.248 121.223 -0.362 0.000 2.127 98 L HA -0.185 4.154 4.340 -0.001 0.000 0.211 98 L C 2.693 179.459 176.870 -0.174 0.000 1.089 98 L CA 1.887 56.565 54.840 -0.270 0.000 0.757 98 L CB -0.634 41.211 42.059 -0.358 0.000 0.899 98 L HN 0.467 nan 8.230 nan 0.000 0.434 99 S N 0.038 115.647 115.700 -0.152 0.000 2.387 99 S HA -0.088 4.381 4.470 -0.001 0.000 0.226 99 S C 2.012 176.580 174.600 -0.053 0.000 1.026 99 S CA 0.706 58.851 58.200 -0.091 0.000 0.972 99 S CB -0.148 63.013 63.200 -0.064 0.000 0.814 99 S HN 0.328 nan 8.310 nan 0.000 0.477 100 L N 0.845 122.040 121.223 -0.046 0.000 2.046 100 L HA -0.073 4.267 4.340 -0.001 0.000 0.208 100 L C 2.546 179.422 176.870 0.011 0.000 1.077 100 L CA 1.158 56.041 54.840 0.072 0.000 0.747 100 L CB -0.538 41.480 42.059 -0.068 0.000 0.896 100 L HN 0.347 nan 8.230 nan 0.000 0.432 101 L N -0.845 120.309 121.223 -0.114 0.000 2.027 101 L HA -0.171 4.168 4.340 -0.001 0.000 0.206 101 L C 2.789 179.588 176.870 -0.118 0.000 1.074 101 L CA 1.044 55.798 54.840 -0.144 0.000 0.745 101 L CB -0.432 41.555 42.059 -0.120 0.000 0.898 101 L HN 0.238 nan 8.230 nan 0.000 0.433 102 E N 0.116 120.255 120.200 -0.101 0.000 2.047 102 E HA -0.234 4.115 4.350 -0.001 0.000 0.191 102 E C 2.075 178.578 176.600 -0.162 0.000 0.987 102 E CA 1.162 57.501 56.400 -0.102 0.000 0.799 102 E CB -0.059 29.594 29.700 -0.078 0.000 0.752 102 E HN 0.368 nan 8.360 nan 0.000 0.449 103 K N -0.941 119.321 120.400 -0.231 0.000 2.186 103 K HA -0.029 4.290 4.320 -0.001 0.000 0.202 103 K C 1.347 177.525 176.600 -0.703 0.000 1.052 103 K CA 0.752 56.745 56.287 -0.491 0.000 0.965 103 K CB 0.188 32.309 32.500 -0.631 0.000 0.746 103 K HN -0.029 nan 8.250 nan 0.000 0.457 104 F N -0.399 119.473 119.950 -0.130 0.000 2.362 104 F HA 0.167 4.693 4.527 -0.002 0.000 0.264 104 F C 1.774 177.452 175.800 -0.203 0.000 0.905 104 F CA -0.372 57.544 58.000 -0.140 0.000 1.142 104 F CB -0.379 38.541 39.000 -0.134 0.000 1.250 104 F HN -0.225 nan 8.300 nan 0.000 0.771 105 L N 0.559 121.707 121.223 -0.125 0.000 1.970 105 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 105 L C 2.305 178.923 176.870 -0.419 0.000 1.071 105 L CA 1.740 56.245 54.840 -0.558 0.000 0.751 105 L CB -0.823 40.580 42.059 -1.093 0.000 0.889 105 L HN 0.167 nan 8.230 nan 0.000 0.432 106 I N -0.279 120.146 120.570 -0.242 0.000 2.142 106 I HA -0.185 3.984 4.170 -0.001 0.000 0.240 106 I C -0.144 175.962 176.117 -0.018 0.000 1.078 106 I CA 1.260 62.535 61.300 -0.042 0.000 1.343 106 I CB -1.739 36.251 38.000 -0.017 0.000 1.046 106 I HN 0.232 nan 8.210 nan 0.000 0.405 107 P HA -0.209 nan 4.420 nan 0.000 0.216 107 P C 1.106 178.397 177.300 -0.016 0.000 1.157 107 P CA 1.772 64.846 63.100 -0.044 0.000 0.880 107 P CB -0.243 31.407 31.700 -0.083 0.000 0.791 108 N N -1.057 117.636 118.700 -0.011 0.000 2.398 108 N HA 0.069 4.808 4.740 -0.001 0.000 0.188 108 N C 1.418 176.961 175.510 0.055 0.000 1.122 108 N CA 0.498 53.560 53.050 0.020 0.000 0.866 108 N CB -0.434 38.071 38.487 0.031 0.000 0.970 108 N HN -0.053 nan 8.380 nan 0.000 0.462 109 A N 0.655 123.528 122.820 0.088 0.000 1.836 109 A HA -0.162 4.158 4.320 -0.001 0.000 0.215 109 A C 1.714 179.360 177.584 0.102 0.000 1.214 109 A CA 3.371 55.507 52.037 0.165 0.000 0.636 109 A CB -1.052 18.107 19.000 0.266 0.000 0.847 109 A HN 0.800 nan 8.150 nan 0.000 0.451 110 S N -2.905 112.839 115.700 0.073 0.000 1.620 110 S HA -0.268 4.201 4.470 -0.001 0.000 0.239 110 S C 0.253 174.877 174.600 0.041 0.000 0.823 110 S CA 1.535 59.764 58.200 0.047 0.000 1.359 110 S CB -2.047 61.177 63.200 0.040 0.000 1.678 110 S HN 0.910 nan 8.310 nan 0.000 0.521 111 Q N 1.583 121.410 119.800 0.046 0.000 2.235 111 Q HA 0.795 5.134 4.340 -0.001 0.000 0.250 111 Q C 1.479 177.494 176.000 0.024 0.000 0.909 111 Q CA 0.041 55.862 55.803 0.029 0.000 0.910 111 Q CB 1.347 30.098 28.738 0.022 0.000 1.223 111 Q HN 0.588 nan 8.270 nan 0.000 0.432 112 A N 2.114 124.940 122.820 0.009 0.000 1.902 112 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 112 A C 1.906 179.477 177.584 -0.021 0.000 1.181 112 A CA 1.869 53.904 52.037 -0.004 0.000 0.623 112 A CB -0.384 18.606 19.000 -0.017 0.000 0.818 112 A HN 0.973 nan 8.150 nan 0.000 0.443 113 E N -0.117 120.064 120.200 -0.032 0.000 2.058 113 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 113 E C 2.133 178.707 176.600 -0.043 0.000 0.997 113 E CA 1.519 57.887 56.400 -0.053 0.000 0.801 113 E CB -0.127 29.566 29.700 -0.012 0.000 0.746 113 E HN 0.540 nan 8.360 nan 0.000 0.450 114 S N 0.306 115.969 115.700 -0.061 0.000 2.368 114 S HA -0.156 4.313 4.470 -0.001 0.000 0.224 114 S C 1.797 176.363 174.600 -0.057 0.000 1.029 114 S CA 1.353 59.462 58.200 -0.152 0.000 0.988 114 S CB -0.190 62.999 63.200 -0.018 0.000 0.838 114 S HN 0.235 nan 8.310 nan 0.000 0.462 115 K N 1.131 121.573 120.400 0.071 0.000 2.032 115 K HA -0.100 4.219 4.320 -0.001 0.000 0.209 115 K C 1.889 178.533 176.600 0.073 0.000 1.048 115 K CA 1.432 57.792 56.287 0.121 0.000 0.927 115 K CB -0.355 32.188 32.500 0.072 0.000 0.712 115 K HN 0.129 nan 8.250 nan 0.000 0.441 116 V N 0.900 120.828 119.914 0.024 0.000 2.255 116 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 116 V C 2.060 178.163 176.094 0.015 0.000 1.051 116 V CA 2.084 64.390 62.300 0.009 0.000 1.018 116 V CB -0.651 31.157 31.823 -0.025 0.000 0.641 116 V HN 0.354 nan 8.190 nan 0.000 0.445 117 F N 0.238 120.090 119.950 -0.164 0.000 2.063 117 F HA -0.292 4.234 4.527 -0.001 0.000 0.298 117 F C 2.277 177.966 175.800 -0.185 0.000 1.109 117 F CA 2.124 59.994 58.000 -0.217 0.000 1.212 117 F CB -0.488 38.293 39.000 -0.365 0.000 0.973 117 F HN 0.200 nan 8.300 nan 0.000 0.480 118 Y N -0.134 120.314 120.300 0.246 0.000 2.314 118 Y HA -0.109 4.440 4.550 -0.001 0.000 0.293 118 Y C 2.347 178.232 175.900 -0.026 0.000 1.129 118 Y CA 1.054 59.226 58.100 0.120 0.000 1.201 118 Y CB -1.007 37.523 38.460 0.116 0.000 0.999 118 Y HN 0.087 nan 8.280 nan 0.000 0.541 119 L N 0.027 121.306 121.223 0.094 0.000 2.093 119 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 119 L C 2.559 179.335 176.870 -0.158 0.000 1.085 119 L CA 1.361 56.182 54.840 -0.032 0.000 0.755 119 L CB -0.400 41.639 42.059 -0.033 0.000 0.904 119 L HN 0.147 nan 8.230 nan 0.000 0.435 120 K N 0.353 120.674 120.400 -0.131 0.000 2.063 120 K HA -0.255 4.064 4.320 -0.001 0.000 0.208 120 K C 2.229 178.691 176.600 -0.229 0.000 1.048 120 K CA 1.707 57.905 56.287 -0.148 0.000 0.928 120 K CB -0.101 32.336 32.500 -0.104 0.000 0.713 120 K HN 0.179 nan 8.250 nan 0.000 0.442 121 M N 0.977 120.464 119.600 -0.188 0.000 2.117 121 M HA -0.201 4.278 4.480 -0.001 0.000 0.262 121 M C 2.229 178.511 176.300 -0.030 0.000 1.065 121 M CA 1.735 56.998 55.300 -0.063 0.000 1.114 121 M CB -0.117 32.489 32.600 0.011 0.000 1.361 121 M HN 0.085 nan 8.290 nan 0.000 0.408 122 K N -0.292 120.055 120.400 -0.088 0.000 2.063 122 K HA -0.143 4.176 4.320 -0.001 0.000 0.208 122 K C 1.825 178.295 176.600 -0.216 0.000 1.048 122 K CA 1.783 58.019 56.287 -0.085 0.000 0.928 122 K CB -0.609 31.865 32.500 -0.043 0.000 0.713 122 K HN 0.472 nan 8.250 nan 0.000 0.442 123 G N 1.369 109.812 108.800 -0.595 0.000 2.553 123 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.218 123 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.218 123 G C 1.036 175.411 174.900 -0.876 0.000 1.195 123 G CA 1.422 45.738 45.100 -1.306 0.000 0.779 123 G HN 0.384 nan 8.290 nan 0.000 0.577 124 D N -0.019 120.000 120.400 -0.635 0.000 2.126 124 D HA -0.138 4.501 4.640 -0.001 0.000 0.190 124 D C 2.225 177.886 176.300 -1.065 0.000 1.001 124 D CA 1.207 54.801 54.000 -0.677 0.000 0.841 124 D CB -0.475 40.027 40.800 -0.496 0.000 0.949 124 D HN 0.471 nan 8.370 nan 0.000 0.446 125 Y N -0.772 119.202 120.300 -0.544 0.000 2.314 125 Y HA -0.138 4.411 4.550 -0.002 0.000 0.293 125 Y C 2.233 177.922 175.900 -0.352 0.000 1.129 125 Y CA 0.710 58.586 58.100 -0.373 0.000 1.201 125 Y CB -0.395 37.919 38.460 -0.244 0.000 0.999 125 Y HN 0.054 nan 8.280 nan 0.000 0.541 126 Y N -0.241 119.949 120.300 -0.183 0.000 2.293 126 Y HA -0.199 4.350 4.550 -0.002 0.000 0.291 126 Y C 2.622 178.441 175.900 -0.136 0.000 1.137 126 Y CA 1.476 59.489 58.100 -0.144 0.000 1.202 126 Y CB -0.336 38.019 38.460 -0.175 0.000 0.990 126 Y HN 0.000 nan 8.280 nan 0.000 0.537 127 R N -0.787 119.653 120.500 -0.101 0.000 2.092 127 R HA -0.198 4.141 4.340 -0.001 0.000 0.231 127 R C 1.623 177.901 176.300 -0.037 0.000 1.119 127 R CA 1.680 57.779 56.100 -0.001 0.000 0.970 127 R CB -0.526 29.811 30.300 0.063 0.000 0.864 127 R HN 0.247 nan 8.270 nan 0.000 0.440 128 Y N 0.922 121.172 120.300 -0.084 0.000 2.242 128 Y HA -0.115 4.434 4.550 -0.002 0.000 0.291 128 Y C 2.117 177.928 175.900 -0.148 0.000 1.137 128 Y CA 0.698 58.705 58.100 -0.154 0.000 1.181 128 Y CB -0.618 37.699 38.460 -0.240 0.000 0.989 128 Y HN 0.031 nan 8.280 nan 0.000 0.527 129 L N -0.697 120.544 121.223 0.029 0.000 2.083 129 L HA -0.226 4.113 4.340 -0.001 0.000 0.209 129 L C 2.610 179.478 176.870 -0.005 0.000 1.083 129 L CA 1.184 56.019 54.840 -0.008 0.000 0.752 129 L CB -0.799 41.261 42.059 0.002 0.000 0.899 129 L HN 0.225 nan 8.230 nan 0.000 0.433 130 A N -0.196 122.649 122.820 0.042 0.000 1.969 130 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 130 A C 2.106 179.684 177.584 -0.010 0.000 1.169 130 A CA 1.364 53.429 52.037 0.047 0.000 0.635 130 A CB -0.367 18.698 19.000 0.108 0.000 0.810 130 A HN 0.451 nan 8.150 nan 0.000 0.445 131 E N -0.383 119.791 120.200 -0.044 0.000 2.160 131 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 131 E C 1.665 178.095 176.600 -0.283 0.000 0.991 131 E CA 1.676 58.001 56.400 -0.125 0.000 0.810 131 E CB -0.207 29.400 29.700 -0.154 0.000 0.742 131 E HN 0.687 nan 8.360 nan 0.000 0.466 132 V N -3.102 116.606 119.914 -0.345 0.000 3.528 132 V HA 0.455 4.574 4.120 -0.001 0.000 0.294 132 V C 0.669 176.734 176.094 -0.049 0.000 1.404 132 V CA -0.030 62.039 62.300 -0.385 0.000 1.065 132 V CB 0.147 31.561 31.823 -0.682 0.000 0.904 132 V HN 0.079 nan 8.190 nan 0.000 0.435 138 K N 1.743 122.161 120.400 0.030 0.000 2.097 138 K HA -0.034 4.285 4.320 -0.001 0.000 0.206 138 K C 1.672 178.289 176.600 0.027 0.000 1.049 138 K CA 1.077 57.384 56.287 0.033 0.000 0.933 138 K CB 0.253 32.769 32.500 0.027 0.000 0.717 138 K HN -0.033 nan 8.250 nan 0.000 0.442 139 K N -0.499 119.911 120.400 0.016 0.000 2.097 139 K HA -0.073 4.246 4.320 -0.001 0.000 0.205 139 K C 2.117 178.717 176.600 -0.000 0.000 1.050 139 K CA 1.257 57.549 56.287 0.008 0.000 0.938 139 K CB -0.117 32.385 32.500 0.003 0.000 0.718 139 K HN 0.324 nan 8.250 nan 0.000 0.442 140 G N 1.268 110.064 108.800 -0.007 0.000 2.403 140 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.216 140 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.216 140 G C 1.500 176.358 174.900 -0.070 0.000 1.154 140 G CA 0.340 45.417 45.100 -0.037 0.000 0.784 140 G HN 0.097 nan 8.290 nan 0.000 0.538 141 I N 0.347 120.917 120.570 0.000 0.000 2.142 141 I HA -0.162 4.007 4.170 -0.001 0.000 0.240 141 I C 2.798 178.916 176.117 0.003 0.000 1.078 141 I CA 0.580 61.913 61.300 0.056 0.000 1.343 141 I CB -0.316 37.776 38.000 0.153 0.000 1.046 141 I HN 0.008 nan 8.210 nan 0.000 0.405 142 V N 1.111 121.063 119.914 0.064 0.000 2.282 142 V HA -0.342 3.777 4.120 -0.001 0.000 0.249 142 V C 2.061 178.208 176.094 0.088 0.000 1.057 142 V CA 2.213 64.604 62.300 0.152 0.000 1.032 142 V CB -0.763 31.136 31.823 0.126 0.000 0.645 142 V HN 0.443 nan 8.190 nan 0.000 0.447 143 D N -0.859 119.532 120.400 -0.015 0.000 2.117 143 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 143 D C 2.325 178.503 176.300 -0.202 0.000 0.987 143 D CA 0.918 54.878 54.000 -0.067 0.000 0.829 143 D CB -0.323 40.436 40.800 -0.069 0.000 0.961 143 D HN 0.385 nan 8.370 nan 0.000 0.460 144 Q N 0.360 119.944 119.800 -0.360 0.000 2.084 144 Q HA -0.096 4.243 4.340 -0.001 0.000 0.202 144 Q C 2.235 177.878 176.000 -0.596 0.000 0.978 144 Q CA 0.757 56.160 55.803 -0.666 0.000 0.844 144 Q CB -0.467 27.370 28.738 -1.501 0.000 0.898 144 Q HN 0.185 nan 8.270 nan 0.000 0.426 145 S N 0.469 115.907 115.700 -0.437 0.000 2.348 145 S HA -0.221 4.249 4.470 -0.001 0.000 0.221 145 S C 1.941 176.151 174.600 -0.651 0.000 1.033 145 S CA 1.672 59.594 58.200 -0.463 0.000 1.010 145 S CB -0.057 62.978 63.200 -0.275 0.000 0.891 145 S HN 0.386 nan 8.310 nan 0.000 0.442 146 Q N 0.198 119.690 119.800 -0.514 0.000 2.096 146 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 146 Q C 2.456 178.302 176.000 -0.255 0.000 0.982 146 Q CA 1.658 57.233 55.803 -0.380 0.000 0.850 146 Q CB -0.200 28.541 28.738 0.005 0.000 0.901 146 Q HN 0.609 nan 8.270 nan 0.000 0.422 147 Q N -0.708 118.958 119.800 -0.224 0.000 2.061 147 Q HA -0.220 4.119 4.340 -0.001 0.000 0.204 147 Q C 2.023 177.893 176.000 -0.217 0.000 0.984 147 Q CA 1.509 57.207 55.803 -0.174 0.000 0.846 147 Q CB -0.183 28.451 28.738 -0.173 0.000 0.902 147 Q HN 0.490 nan 8.270 nan 0.000 0.421 148 A N -0.094 122.536 122.820 -0.316 0.000 1.877 148 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 148 A C 1.794 179.164 177.584 -0.356 0.000 1.186 148 A CA 1.393 53.240 52.037 -0.317 0.000 0.620 148 A CB -0.948 17.819 19.000 -0.387 0.000 0.822 148 A HN 0.399 nan 8.150 nan 0.000 0.443 149 Y N -0.379 119.581 120.300 -0.568 0.000 2.181 149 Y HA -0.216 4.333 4.550 -0.002 0.000 0.288 149 Y C 2.711 178.113 175.900 -0.830 0.000 1.146 149 Y CA 1.764 59.322 58.100 -0.902 0.000 1.164 149 Y CB -0.744 36.687 38.460 -1.715 0.000 0.982 149 Y HN 0.445 nan 8.280 nan 0.000 0.515 150 Q N 0.531 120.082 119.800 -0.414 0.000 2.084 150 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 150 Q C 2.201 178.258 176.000 0.095 0.000 0.978 150 Q CA 2.039 57.844 55.803 0.004 0.000 0.844 150 Q CB -0.280 28.539 28.738 0.136 0.000 0.898 150 Q HN 0.589 nan 8.270 nan 0.000 0.426 151 E N -1.144 119.056 120.200 -0.000 0.000 2.106 151 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 151 E C 1.713 178.331 176.600 0.030 0.000 0.984 151 E CA 0.859 57.270 56.400 0.020 0.000 0.806 151 E CB -0.183 29.506 29.700 -0.018 0.000 0.750 151 E HN 0.437 nan 8.360 nan 0.000 0.458 152 A N 0.690 123.510 122.820 -0.000 0.000 1.902 152 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 152 A C 1.980 179.621 177.584 0.096 0.000 1.181 152 A CA 1.238 53.289 52.037 0.025 0.000 0.623 152 A CB -0.895 18.102 19.000 -0.006 0.000 0.818 152 A HN 0.502 nan 8.150 nan 0.000 0.443 153 F N 0.916 120.855 119.950 -0.018 0.000 2.171 153 F HA -0.135 4.392 4.527 -0.001 0.000 0.300 153 F C 2.145 177.991 175.800 0.077 0.000 1.090 153 F CA 2.072 60.120 58.000 0.079 0.000 1.293 153 F CB -0.219 38.913 39.000 0.220 0.000 1.013 153 F HN 0.374 nan 8.300 nan 0.000 0.486 154 E N 0.392 120.666 120.200 0.123 0.000 2.031 154 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 154 E C 2.300 178.870 176.600 -0.050 0.000 0.994 154 E CA 1.855 58.262 56.400 0.011 0.000 0.800 154 E CB -0.304 29.441 29.700 0.075 0.000 0.752 154 E HN 0.446 nan 8.360 nan 0.000 0.447 155 I N 1.223 121.781 120.570 -0.020 0.000 2.286 155 I HA -0.295 3.875 4.170 -0.001 0.000 0.248 155 I C 2.674 178.750 176.117 -0.069 0.000 1.115 155 I CA 1.311 62.590 61.300 -0.034 0.000 1.392 155 I CB -0.367 37.623 38.000 -0.016 0.000 1.065 155 I HN 0.138 nan 8.210 nan 0.000 0.418 156 S N 0.901 116.548 115.700 -0.089 0.000 2.383 156 S HA -0.190 4.279 4.470 -0.001 0.000 0.227 156 S C 1.979 176.487 174.600 -0.155 0.000 1.026 156 S CA 0.971 59.098 58.200 -0.122 0.000 0.981 156 S CB -0.331 62.812 63.200 -0.095 0.000 0.818 156 S HN 0.394 nan 8.310 nan 0.000 0.472 157 K N 1.009 121.272 120.400 -0.227 0.000 2.148 157 K HA 0.030 4.349 4.320 -0.001 0.000 0.204 157 K C 2.362 178.892 176.600 -0.116 0.000 1.050 157 K CA 1.221 57.380 56.287 -0.212 0.000 0.942 157 K CB -0.135 32.184 32.500 -0.301 0.000 0.724 157 K HN 0.400 nan 8.250 nan 0.000 0.446 158 K N 0.813 121.156 120.400 -0.094 0.000 2.007 158 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 158 K C 1.643 178.217 176.600 -0.043 0.000 1.047 158 K CA 1.247 57.501 56.287 -0.055 0.000 0.937 158 K CB 0.328 32.804 32.500 -0.041 0.000 0.718 158 K HN -0.016 nan 8.250 nan 0.000 0.438 159 E N -0.451 119.719 120.200 -0.049 0.000 2.415 159 E HA 0.096 4.445 4.350 -0.001 0.000 0.197 159 E C 0.119 176.698 176.600 -0.034 0.000 1.007 159 E CA 0.447 56.825 56.400 -0.036 0.000 0.890 159 E CB 0.539 30.216 29.700 -0.040 0.000 0.891 159 E HN 0.325 nan 8.360 nan 0.000 0.496 160 M N 1.105 120.671 119.600 -0.056 0.000 2.465 160 M HA 0.264 4.743 4.480 -0.001 0.000 0.316 160 M C -0.212 176.073 176.300 -0.025 0.000 1.121 160 M CA -0.766 54.509 55.300 -0.041 0.000 0.934 160 M CB 2.332 34.858 32.600 -0.124 0.000 1.692 160 M HN -0.344 nan 8.290 nan 0.000 0.444 161 Q N 3.268 123.078 119.800 0.016 0.000 2.314 161 Q HA 0.188 4.527 4.340 -0.001 0.000 0.258 161 Q C -1.681 174.349 176.000 0.050 0.000 0.954 161 Q CA -1.416 54.406 55.803 0.032 0.000 0.890 161 Q CB 0.789 29.557 28.738 0.050 0.000 1.210 161 Q HN 0.409 nan 8.270 nan 0.000 0.410 162 P HA -0.121 nan 4.420 nan 0.000 0.222 162 P C 0.882 178.204 177.300 0.036 0.000 1.147 162 P CA 1.269 64.383 63.100 0.024 0.000 0.790 162 P CB 0.192 31.893 31.700 0.001 0.000 0.780 163 T N -5.652 108.926 114.554 0.039 0.000 3.081 163 T HA -0.026 4.323 4.350 -0.001 0.000 0.250 163 T C 1.010 175.753 174.700 0.072 0.000 1.100 163 T CA -0.132 61.986 62.100 0.031 0.000 1.038 163 T CB -1.000 67.871 68.868 0.004 0.000 0.962 163 T HN 0.090 nan 8.240 nan 0.000 0.516 164 H N 3.791 122.870 119.070 0.014 0.000 3.107 164 H HA 0.111 4.666 4.556 -0.001 0.000 0.301 164 H C -1.660 173.691 175.328 0.038 0.000 0.981 164 H CA -1.843 54.220 56.048 0.025 0.000 1.443 164 H CB 1.418 31.193 29.762 0.021 0.000 1.479 164 H HN 0.050 nan 8.280 nan 0.000 0.564 165 P HA -0.197 nan 4.420 nan 0.000 0.217 165 P C 1.729 179.193 177.300 0.274 0.000 1.148 165 P CA 0.900 64.109 63.100 0.181 0.000 0.828 165 P CB 0.384 32.131 31.700 0.078 0.000 0.783 166 I N -0.458 120.398 120.570 0.475 0.000 2.353 166 I HA -0.129 4.041 4.170 -0.001 0.000 0.248 166 I C 2.676 178.867 176.117 0.124 0.000 1.119 166 I CA 1.245 62.692 61.300 0.245 0.000 1.417 166 I CB -1.275 36.825 38.000 0.166 0.000 1.078 166 I HN 0.013 nan 8.210 nan 0.000 0.421 167 R N 1.327 121.882 120.500 0.092 0.000 2.075 167 R HA -0.111 4.228 4.340 -0.001 0.000 0.232 167 R C 2.354 178.735 176.300 0.136 0.000 1.126 167 R CA 1.189 57.330 56.100 0.067 0.000 0.963 167 R CB -0.230 30.086 30.300 0.027 0.000 0.858 167 R HN 0.247 nan 8.270 nan 0.000 0.435 168 L N 0.070 121.382 121.223 0.148 0.000 2.083 168 L HA -0.043 4.296 4.340 -0.001 0.000 0.209 168 L C 2.578 179.536 176.870 0.146 0.000 1.083 168 L CA 1.332 56.258 54.840 0.144 0.000 0.752 168 L CB -0.673 41.458 42.059 0.119 0.000 0.899 168 L HN 0.494 nan 8.230 nan 0.000 0.433 169 G N 0.239 109.121 108.800 0.137 0.000 2.421 169 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.216 169 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.216 169 G C 1.561 176.535 174.900 0.123 0.000 1.171 169 G CA 0.894 46.065 45.100 0.118 0.000 0.775 169 G HN 0.240 nan 8.290 nan 0.000 0.543 170 L N 1.411 122.716 121.223 0.138 0.000 2.017 170 L HA 0.149 4.488 4.340 -0.001 0.000 0.208 170 L C 3.045 180.051 176.870 0.228 0.000 1.073 170 L CA 2.314 57.255 54.840 0.169 0.000 0.745 170 L CB -0.798 41.367 42.059 0.177 0.000 0.894 170 L HN 0.230 nan 8.230 nan 0.000 0.432 171 A N -0.577 122.408 122.820 0.275 0.000 1.908 171 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 171 A C 2.258 179.973 177.584 0.220 0.000 1.181 171 A CA 1.948 54.173 52.037 0.313 0.000 0.627 171 A CB -1.064 18.120 19.000 0.307 0.000 0.818 171 A HN 0.525 nan 8.150 nan 0.000 0.445 172 L N 0.393 121.722 121.223 0.177 0.000 1.989 172 L HA -0.193 4.146 4.340 -0.001 0.000 0.211 172 L C 1.826 178.785 176.870 0.148 0.000 1.071 172 L CA 2.562 57.491 54.840 0.149 0.000 0.749 172 L CB -0.761 41.365 42.059 0.112 0.000 0.890 172 L HN 0.343 nan 8.230 nan 0.000 0.431 173 N N -1.168 117.597 118.700 0.108 0.000 2.244 173 N HA -0.171 4.568 4.740 -0.001 0.000 0.183 173 N C 1.687 177.139 175.510 -0.097 0.000 1.016 173 N CA 1.027 54.113 53.050 0.060 0.000 0.866 173 N CB -0.484 38.059 38.487 0.093 0.000 0.980 173 N HN 0.330 nan 8.380 nan 0.000 0.430 174 F N 1.938 121.629 119.950 -0.431 0.000 2.186 174 F HA -0.084 4.442 4.527 -0.002 0.000 0.299 174 F C 2.429 178.197 175.800 -0.053 0.000 1.090 174 F CA 0.927 58.569 58.000 -0.596 0.000 1.307 174 F CB -0.874 37.840 39.000 -0.477 0.000 1.019 174 F HN 0.058 nan 8.300 nan 0.000 0.489 175 S N -0.405 115.401 115.700 0.177 0.000 2.368 175 S HA -0.143 4.327 4.470 -0.001 0.000 0.225 175 S C 2.202 176.967 174.600 0.275 0.000 1.030 175 S CA 1.438 59.773 58.200 0.225 0.000 0.999 175 S CB -1.212 62.190 63.200 0.337 0.000 0.844 175 S HN 0.128 nan 8.310 nan 0.000 0.459 176 V N 1.489 121.606 119.914 0.339 0.000 2.287 176 V HA -0.124 3.995 4.120 -0.001 0.000 0.248 176 V C 2.173 178.392 176.094 0.208 0.000 1.053 176 V CA 2.131 64.631 62.300 0.333 0.000 1.027 176 V CB -1.209 30.791 31.823 0.295 0.000 0.646 176 V HN 0.547 nan 8.190 nan 0.000 0.447 177 F N 0.275 120.237 119.950 0.019 0.000 2.091 177 F HA -0.269 4.257 4.527 -0.001 0.000 0.299 177 F C 2.259 177.995 175.800 -0.107 0.000 1.103 177 F CA 1.839 59.818 58.000 -0.035 0.000 1.228 177 F CB -0.581 38.355 39.000 -0.106 0.000 0.984 177 F HN 0.158 nan 8.300 nan 0.000 0.477 178 Y N -1.282 118.933 120.300 -0.142 0.000 2.181 178 Y HA -0.269 4.280 4.550 -0.002 0.000 0.288 178 Y C 2.426 178.103 175.900 -0.373 0.000 1.146 178 Y CA 2.304 60.207 58.100 -0.327 0.000 1.164 178 Y CB -1.218 37.064 38.460 -0.296 0.000 0.982 178 Y HN 0.268 nan 8.280 nan 0.000 0.515 179 Y N 0.915 121.041 120.300 -0.289 0.000 2.133 179 Y HA -0.233 4.316 4.550 -0.001 0.000 0.287 179 Y C 2.514 178.235 175.900 -0.297 0.000 1.134 179 Y CA 2.081 59.908 58.100 -0.455 0.000 1.133 179 Y CB -0.339 37.592 38.460 -0.881 0.000 0.987 179 Y HN 0.341 nan 8.280 nan 0.000 0.502 180 E N -0.686 119.516 120.200 0.004 0.000 2.060 180 E HA -0.112 4.237 4.350 -0.001 0.000 0.189 180 E C 1.813 178.317 176.600 -0.159 0.000 0.974 180 E CA 1.408 57.815 56.400 0.012 0.000 0.808 180 E CB -0.349 29.434 29.700 0.139 0.000 0.768 180 E HN 0.370 nan 8.360 nan 0.000 0.453 181 I N 0.931 121.308 120.570 -0.322 0.000 2.429 181 I HA -0.038 4.131 4.170 -0.001 0.000 0.247 181 I C 2.477 178.312 176.117 -0.470 0.000 1.099 181 I CA 0.682 61.738 61.300 -0.405 0.000 1.422 181 I CB -0.615 37.033 38.000 -0.586 0.000 1.112 181 I HN 0.209 nan 8.210 nan 0.000 0.430 182 L N 0.825 121.660 121.223 -0.646 0.000 2.554 182 L HA 0.014 4.353 4.340 -0.001 0.000 0.226 182 L C 0.491 177.193 176.870 -0.281 0.000 1.137 182 L CA 0.163 54.755 54.840 -0.414 0.000 0.863 182 L CB -0.491 41.332 42.059 -0.393 0.000 0.985 182 L HN 0.395 nan 8.230 nan 0.000 0.451 183 N N 0.721 119.224 118.700 -0.329 0.000 2.725 183 N HA -0.229 4.510 4.740 -0.001 0.000 0.251 183 N C -0.231 175.077 175.510 -0.337 0.000 1.031 183 N CA 0.814 53.652 53.050 -0.354 0.000 0.720 183 N CB -1.078 37.258 38.487 -0.251 0.000 0.930 183 N HN 0.187 nan 8.380 nan 0.000 0.543 184 S N -0.015 115.481 115.700 -0.339 0.000 2.399 184 S HA 0.561 5.030 4.470 -0.001 0.000 0.215 184 S C -1.668 172.729 174.600 -0.337 0.000 1.456 184 S CA -1.307 56.734 58.200 -0.264 0.000 1.199 184 S CB 1.097 64.228 63.200 -0.115 0.000 1.063 184 S HN 0.120 nan 8.310 nan 0.000 0.476 185 P HA -0.149 nan 4.420 nan 0.000 0.216 185 P C 1.387 178.565 177.300 -0.202 0.000 1.153 185 P CA 1.019 63.921 63.100 -0.331 0.000 0.848 185 P CB 0.103 31.657 31.700 -0.245 0.000 0.787 186 E N 0.701 120.798 120.200 -0.172 0.000 2.106 186 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 186 E C 1.634 178.118 176.600 -0.193 0.000 0.984 186 E CA 1.114 57.434 56.400 -0.133 0.000 0.806 186 E CB -0.647 28.988 29.700 -0.108 0.000 0.750 186 E HN 0.196 nan 8.360 nan 0.000 0.458 187 K N 0.718 120.943 120.400 -0.291 0.000 2.155 187 K HA 0.029 4.348 4.320 -0.001 0.000 0.203 187 K C 2.295 178.602 176.600 -0.488 0.000 1.052 187 K CA 0.934 56.922 56.287 -0.497 0.000 0.948 187 K CB -0.100 31.921 32.500 -0.799 0.000 0.728 187 K HN 0.199 nan 8.250 nan 0.000 0.448 188 A N 1.113 123.728 122.820 -0.341 0.000 1.877 188 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 188 A C 2.371 179.940 177.584 -0.025 0.000 1.186 188 A CA 1.562 53.456 52.037 -0.237 0.000 0.620 188 A CB -1.021 17.650 19.000 -0.547 0.000 0.822 188 A HN 0.412 nan 8.150 nan 0.000 0.443 189 C N 0.085 119.385 119.300 -0.001 0.000 2.446 189 C HA -0.065 4.394 4.460 -0.001 0.000 0.277 189 C C 3.372 178.401 174.990 0.065 0.000 1.275 189 C CA 1.232 60.352 59.018 0.170 0.000 1.727 189 C CB -1.282 26.550 27.740 0.153 0.000 2.010 189 C HN 0.783 nan 8.230 nan 0.000 0.486 190 S N 1.190 116.865 115.700 -0.041 0.000 2.368 190 S HA -0.166 4.304 4.470 -0.001 0.000 0.225 190 S C 1.789 176.377 174.600 -0.020 0.000 1.030 190 S CA 1.278 59.453 58.200 -0.041 0.000 0.999 190 S CB -0.846 62.300 63.200 -0.091 0.000 0.844 190 S HN 0.628 nan 8.310 nan 0.000 0.459 191 L N 1.466 122.636 121.223 -0.087 0.000 1.989 191 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 191 L C 2.968 179.900 176.870 0.103 0.000 1.071 191 L CA 1.631 56.448 54.840 -0.039 0.000 0.749 191 L CB -0.812 41.128 42.059 -0.199 0.000 0.890 191 L HN 0.448 nan 8.230 nan 0.000 0.431 192 A N -0.441 122.467 122.820 0.147 0.000 1.908 192 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 192 A C 2.375 180.066 177.584 0.179 0.000 1.181 192 A CA 2.163 54.312 52.037 0.187 0.000 0.627 192 A CB -0.568 18.558 19.000 0.211 0.000 0.818 192 A HN 0.465 nan 8.150 nan 0.000 0.445 193 K N -1.106 119.378 120.400 0.140 0.000 2.057 193 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 193 K C 2.014 178.718 176.600 0.173 0.000 1.050 193 K CA 1.742 58.111 56.287 0.137 0.000 0.935 193 K CB -0.309 32.241 32.500 0.084 0.000 0.715 193 K HN 0.430 nan 8.250 nan 0.000 0.439 194 T N 0.908 115.544 114.554 0.137 0.000 2.746 194 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 194 T C 1.850 176.640 174.700 0.150 0.000 1.039 194 T CA 1.298 63.476 62.100 0.130 0.000 1.142 194 T CB -0.295 68.644 68.868 0.119 0.000 0.866 194 T HN 0.415 nan 8.240 nan 0.000 0.444 195 A N 1.060 123.990 122.820 0.183 0.000 1.883 195 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 195 A C 2.037 179.715 177.584 0.156 0.000 1.186 195 A CA 1.620 53.764 52.037 0.178 0.000 0.624 195 A CB -1.067 18.062 19.000 0.215 0.000 0.822 195 A HN 0.495 nan 8.150 nan 0.000 0.444 196 F N 0.985 120.975 119.950 0.065 0.000 2.102 196 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 196 F C 1.888 177.712 175.800 0.040 0.000 1.105 196 F CA 2.152 60.179 58.000 0.046 0.000 1.239 196 F CB -0.198 38.822 39.000 0.033 0.000 0.991 196 F HN 0.232 nan 8.300 nan 0.000 0.474 197 D N 0.381 120.917 120.400 0.226 0.000 2.104 197 D HA -0.184 4.455 4.640 -0.001 0.000 0.194 197 D C 2.182 178.483 176.300 0.001 0.000 0.994 197 D CA 1.708 55.783 54.000 0.126 0.000 0.830 197 D CB -0.420 40.469 40.800 0.149 0.000 0.959 197 D HN 0.480 nan 8.370 nan 0.000 0.452 198 E N 0.377 120.585 120.200 0.013 0.000 2.077 198 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 198 E C 2.079 178.648 176.600 -0.053 0.000 0.989 198 E CA 0.949 57.344 56.400 -0.008 0.000 0.800 198 E CB -0.043 29.668 29.700 0.018 0.000 0.746 198 E HN 0.201 nan 8.360 nan 0.000 0.452 199 A N 1.431 124.190 122.820 -0.101 0.000 1.873 199 A HA -0.145 4.174 4.320 -0.001 0.000 0.215 199 A C 2.170 179.644 177.584 -0.184 0.000 1.186 199 A CA 0.892 52.849 52.037 -0.133 0.000 0.616 199 A CB -0.504 18.390 19.000 -0.176 0.000 0.823 199 A HN 0.236 nan 8.150 nan 0.000 0.442 200 I N -0.572 119.811 120.570 -0.311 0.000 2.676 200 I HA -0.157 4.012 4.170 -0.001 0.000 0.259 200 I C 2.494 178.535 176.117 -0.126 0.000 1.194 200 I CA 0.859 61.991 61.300 -0.281 0.000 1.473 200 I CB -0.026 37.726 38.000 -0.413 0.000 1.096 200 I HN 0.343 nan 8.210 nan 0.000 0.443 201 A N -0.270 122.495 122.820 -0.091 0.000 2.066 201 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 201 A C 1.562 179.122 177.584 -0.039 0.000 1.157 201 A CA 1.098 53.109 52.037 -0.044 0.000 0.670 201 A CB -0.225 18.761 19.000 -0.023 0.000 0.804 201 A HN 0.534 nan 8.150 nan 0.000 0.453 202 E N -0.538 119.633 120.200 -0.049 0.000 3.157 202 E HA 0.302 4.651 4.350 -0.001 0.000 0.203 202 E C 0.431 177.009 176.600 -0.037 0.000 0.982 202 E CA -0.226 56.153 56.400 -0.035 0.000 1.217 202 E CB 0.351 30.036 29.700 -0.024 0.000 1.123 202 E HN 0.470 nan 8.360 nan 0.000 0.457 203 L N 1.183 122.379 121.223 -0.046 0.000 2.265 203 L HA -0.197 4.143 4.340 -0.001 0.000 0.215 203 L C 1.723 178.574 176.870 -0.033 0.000 1.117 203 L CA 1.083 55.898 54.840 -0.042 0.000 0.782 203 L CB -0.347 41.683 42.059 -0.049 0.000 0.914 203 L HN 0.295 nan 8.230 nan 0.000 0.441 204 D N -1.603 118.779 120.400 -0.030 0.000 2.312 204 D HA -0.166 4.473 4.640 -0.001 0.000 0.211 204 D C 1.888 178.176 176.300 -0.020 0.000 0.964 204 D CA 1.344 55.327 54.000 -0.028 0.000 0.877 204 D CB -0.636 40.149 40.800 -0.025 0.000 0.924 204 D HN 0.333 nan 8.370 nan 0.000 0.515 205 T N -1.888 112.657 114.554 -0.016 0.000 3.113 205 T HA 0.085 4.434 4.350 -0.001 0.000 0.256 205 T C 0.958 175.654 174.700 -0.007 0.000 1.131 205 T CA -0.354 61.741 62.100 -0.009 0.000 1.074 205 T CB -0.426 68.440 68.868 -0.003 0.000 0.944 205 T HN 0.075 nan 8.240 nan 0.000 0.516 206 L N 3.238 124.458 121.223 -0.005 0.000 2.380 206 L HA 0.362 4.701 4.340 -0.001 0.000 0.273 206 L C 0.947 177.828 176.870 0.018 0.000 1.138 206 L CA -0.723 54.123 54.840 0.010 0.000 0.832 206 L CB 1.031 43.113 42.059 0.040 0.000 1.124 206 L HN 0.396 nan 8.230 nan 0.000 0.454 207 S N 1.235 116.948 115.700 0.021 0.000 2.681 207 S HA 0.110 4.579 4.470 -0.001 0.000 0.270 207 S C 0.829 175.489 174.600 0.100 0.000 1.209 207 S CA -0.516 57.702 58.200 0.030 0.000 0.988 207 S CB 1.382 64.583 63.200 0.001 0.000 1.006 207 S HN 0.747 nan 8.310 nan 0.000 0.558 208 E N 0.385 120.643 120.200 0.097 0.000 2.150 208 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 208 E C 1.633 178.342 176.600 0.181 0.000 0.985 208 E CA 1.202 57.718 56.400 0.193 0.000 0.814 208 E CB -0.180 29.590 29.700 0.116 0.000 0.752 208 E HN 0.789 nan 8.360 nan 0.000 0.466 209 E N -0.029 120.211 120.200 0.067 0.000 2.077 209 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 209 E C 1.889 178.466 176.600 -0.040 0.000 0.989 209 E CA 1.289 57.692 56.400 0.005 0.000 0.800 209 E CB 0.030 29.721 29.700 -0.016 0.000 0.746 209 E HN 0.119 nan 8.360 nan 0.000 0.452 210 S N 0.053 115.737 115.700 -0.027 0.000 2.511 210 S HA -0.003 4.466 4.470 -0.001 0.000 0.214 210 S C 1.510 176.086 174.600 -0.040 0.000 0.997 210 S CA -0.200 57.962 58.200 -0.064 0.000 0.908 210 S CB 0.013 63.153 63.200 -0.101 0.000 0.803 210 S HN 0.399 nan 8.310 nan 0.000 0.504 211 Y N 2.749 123.028 120.300 -0.035 0.000 2.165 211 Y HA -0.053 4.497 4.550 -0.001 0.000 0.286 211 Y C 1.709 177.602 175.900 -0.013 0.000 1.155 211 Y CA 1.322 59.407 58.100 -0.025 0.000 1.164 211 Y CB -0.504 37.943 38.460 -0.023 0.000 0.978 211 Y HN -0.016 nan 8.280 nan 0.000 0.513 212 K N 0.254 120.167 120.400 -0.812 0.000 2.057 212 K HA -0.135 4.184 4.320 -0.001 0.000 0.206 212 K C 1.562 178.049 176.600 -0.189 0.000 1.050 212 K CA 1.514 57.490 56.287 -0.518 0.000 0.935 212 K CB -0.333 31.839 32.500 -0.547 0.000 0.715 212 K HN 0.402 nan 8.250 nan 0.000 0.439 213 D N 0.760 121.067 120.400 -0.154 0.000 2.097 213 D HA -0.077 4.562 4.640 -0.001 0.000 0.197 213 D C 2.036 178.329 176.300 -0.012 0.000 0.984 213 D CA 1.084 55.050 54.000 -0.056 0.000 0.826 213 D CB -0.224 40.557 40.800 -0.032 0.000 0.973 213 D HN -0.031 nan 8.370 nan 0.000 0.460 214 S N -0.108 115.588 115.700 -0.007 0.000 2.370 214 S HA -0.155 4.315 4.470 -0.001 0.000 0.226 214 S C 2.163 176.784 174.600 0.035 0.000 1.033 214 S CA 1.878 60.093 58.200 0.025 0.000 1.011 214 S CB -0.529 62.685 63.200 0.023 0.000 0.852 214 S HN 0.534 nan 8.310 nan 0.000 0.457 215 T N 0.898 115.480 114.554 0.046 0.000 2.904 215 T HA 0.033 4.382 4.350 -0.001 0.000 0.267 215 T C 1.746 176.484 174.700 0.064 0.000 1.059 215 T CA 0.823 62.962 62.100 0.064 0.000 1.137 215 T CB -0.479 68.451 68.868 0.103 0.000 0.879 215 T HN 0.212 nan 8.240 nan 0.000 0.467 216 L N 1.377 122.622 121.223 0.037 0.000 2.017 216 L HA 0.166 4.505 4.340 -0.001 0.000 0.208 216 L C 2.241 179.141 176.870 0.050 0.000 1.073 216 L CA 1.364 56.224 54.840 0.034 0.000 0.745 216 L CB -0.932 41.133 42.059 0.010 0.000 0.894 216 L HN 0.331 nan 8.230 nan 0.000 0.432 217 I N -1.223 119.380 120.570 0.056 0.000 2.315 217 I HA -0.296 3.873 4.170 -0.001 0.000 0.248 217 I C 2.478 178.660 176.117 0.108 0.000 1.117 217 I CA 1.315 62.658 61.300 0.072 0.000 1.404 217 I CB -0.254 37.793 38.000 0.078 0.000 1.071 217 I HN 0.280 nan 8.210 nan 0.000 0.419 218 M N -0.172 119.502 119.600 0.123 0.000 2.117 218 M HA -0.257 4.222 4.480 -0.001 0.000 0.262 218 M C 2.395 178.894 176.300 0.332 0.000 1.065 218 M CA 1.733 57.176 55.300 0.239 0.000 1.114 218 M CB -0.309 32.348 32.600 0.096 0.000 1.361 218 M HN 0.154 nan 8.290 nan 0.000 0.408 219 Q N 0.833 120.748 119.800 0.192 0.000 2.170 219 Q HA -0.082 4.257 4.340 -0.001 0.000 0.203 219 Q C 1.695 177.706 176.000 0.018 0.000 0.976 219 Q CA 1.561 57.429 55.803 0.109 0.000 0.858 219 Q CB -0.343 28.436 28.738 0.070 0.000 0.907 219 Q HN 0.541 nan 8.270 nan 0.000 0.433 220 L N -0.573 120.660 121.223 0.017 0.000 2.046 220 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 220 L C 2.305 179.120 176.870 -0.092 0.000 1.077 220 L CA 0.946 55.761 54.840 -0.042 0.000 0.747 220 L CB -0.546 41.505 42.059 -0.013 0.000 0.896 220 L HN 0.279 nan 8.230 nan 0.000 0.432 221 L N -0.548 120.670 121.223 -0.009 0.000 1.990 221 L HA -0.278 4.061 4.340 -0.001 0.000 0.213 221 L C 2.923 179.693 176.870 -0.167 0.000 1.072 221 L CA 1.447 56.273 54.840 -0.024 0.000 0.755 221 L CB -0.505 41.656 42.059 0.170 0.000 0.889 221 L HN 0.242 nan 8.230 nan 0.000 0.432 222 R N -0.063 120.318 120.500 -0.199 0.000 2.073 222 R HA -0.186 4.153 4.340 -0.001 0.000 0.234 222 R C 1.980 178.101 176.300 -0.298 0.000 1.134 222 R CA 1.987 57.861 56.100 -0.375 0.000 0.952 222 R CB -0.243 29.786 30.300 -0.452 0.000 0.850 222 R HN 0.379 nan 8.270 nan 0.000 0.433 223 D N 0.200 120.456 120.400 -0.240 0.000 2.123 223 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 223 D C 1.589 177.651 176.300 -0.396 0.000 0.992 223 D CA 1.136 54.986 54.000 -0.250 0.000 0.833 223 D CB -0.501 40.181 40.800 -0.197 0.000 0.954 223 D HN 0.206 nan 8.370 nan 0.000 0.455 224 N N 0.436 118.813 118.700 -0.537 0.000 2.069 224 N HA -0.089 4.650 4.740 -0.001 0.000 0.191 224 N C 2.074 176.950 175.510 -1.057 0.000 1.031 224 N CA 0.423 52.836 53.050 -1.061 0.000 0.852 224 N CB -0.551 37.132 38.487 -1.340 0.000 1.018 224 N HN 0.219 nan 8.380 nan 0.000 0.423 225 L N 0.490 121.378 121.223 -0.558 0.000 2.046 225 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 225 L C 2.108 178.882 176.870 -0.160 0.000 1.077 225 L CA 1.150 55.864 54.840 -0.211 0.000 0.747 225 L CB -0.671 41.297 42.059 -0.153 0.000 0.896 225 L HN 0.206 nan 8.230 nan 0.000 0.432 226 T N 0.123 114.544 114.554 -0.221 0.000 2.652 226 T HA -0.243 4.106 4.350 -0.001 0.000 0.267 226 T C 1.789 176.412 174.700 -0.127 0.000 1.039 226 T CA 1.650 63.659 62.100 -0.152 0.000 1.153 226 T CB -0.336 68.436 68.868 -0.160 0.000 0.863 226 T HN 0.156 nan 8.240 nan 0.000 0.428 227 L N -0.009 121.081 121.223 -0.222 0.000 2.012 227 L HA -0.060 4.279 4.340 -0.001 0.000 0.210 227 L C 2.034 178.918 176.870 0.024 0.000 1.073 227 L CA 1.717 56.459 54.840 -0.162 0.000 0.748 227 L CB -0.730 41.136 42.059 -0.321 0.000 0.891 227 L HN 0.349 nan 8.230 nan 0.000 0.431 228 W N -0.319 120.915 121.300 -0.110 0.000 2.519 228 W HA 0.023 4.682 4.660 -0.001 0.000 0.266 228 W C 2.387 178.909 176.519 0.006 0.000 1.253 228 W CA 1.477 58.788 57.345 -0.055 0.000 1.274 228 W CB -1.597 27.807 29.460 -0.093 0.000 1.114 228 W HN 0.461 nan 8.180 nan 0.000 0.596 229 T N -4.005 110.662 114.554 0.187 0.000 3.054 229 T HA 0.407 4.756 4.350 -0.001 0.000 0.255 229 T C 1.128 175.866 174.700 0.063 0.000 1.035 229 T CA 0.484 62.649 62.100 0.110 0.000 0.941 229 T CB -0.324 68.584 68.868 0.066 0.000 1.026 229 T HN -0.058 nan 8.240 nan 0.000 0.533 230 S N 0.000 115.732 115.700 0.053 0.000 2.498 230 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 230 S CA 0.000 58.217 58.200 0.028 0.000 1.107 230 S CB 0.000 63.205 63.200 0.008 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517