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 3fki_1_H DATA FIRST_RESID 1 DATA SEQUENCE MSNTLFDDIF QVSEVDPGRY NKVCRIEAAS TTQDQCKLTL DINVELFPVA DATA SEQUENCE AQDSLTVTIA SSLNXXXXXX XXXXATRSWR PPQAGDRSLA DDYDYVMYGT DATA SEQUENCE AYKFEEVSKD LIAVYYSFGG LLMRLEGNYR NLNNLKQENA YLLIRR 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 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 S N 1.417 117.142 115.700 0.042 0.000 4.140 2 S HA 0.878 5.348 4.470 0.000 0.000 0.286 2 S C -0.808 173.821 174.600 0.047 0.000 1.074 2 S CA -0.564 57.659 58.200 0.039 0.000 1.289 2 S CB 0.773 63.988 63.200 0.025 0.000 1.584 2 S HN 0.876 nan 8.310 nan 0.000 0.675 3 N N -0.571 118.153 118.700 0.040 0.000 4.468 3 N HA -0.110 4.630 4.740 0.000 0.000 0.338 3 N C -0.964 174.582 175.510 0.060 0.000 1.968 3 N CA 0.788 53.866 53.050 0.048 0.000 2.947 3 N CB -0.532 37.986 38.487 0.051 0.000 0.363 3 N HN 0.884 nan 8.380 nan 0.000 0.790 4 T N 0.436 115.027 114.554 0.062 0.000 2.874 4 T HA 0.596 4.946 4.350 0.000 0.000 0.281 4 T C 0.923 175.687 174.700 0.107 0.000 0.994 4 T CA -0.473 61.675 62.100 0.080 0.000 1.015 4 T CB 0.662 69.572 68.868 0.070 0.000 1.028 4 T HN 0.401 nan 8.240 nan 0.000 0.523 5 L N 1.510 122.821 121.223 0.146 0.000 2.749 5 L HA 0.520 4.860 4.340 0.000 0.000 0.242 5 L C -0.371 176.670 176.870 0.286 0.000 1.103 5 L CA -0.153 54.799 54.840 0.187 0.000 0.906 5 L CB 0.538 42.707 42.059 0.184 0.000 1.228 5 L HN 0.528 nan 8.230 nan 0.000 0.517 6 F N -0.019 119.978 119.950 0.078 0.000 2.628 6 F HA 0.498 5.025 4.527 0.000 0.000 0.309 6 F C -1.800 174.055 175.800 0.091 0.000 1.108 6 F CA -0.773 57.283 58.000 0.094 0.000 0.971 6 F CB 2.003 41.048 39.000 0.076 0.000 1.279 6 F HN -0.234 nan 8.300 nan 0.000 0.441 7 D N 4.469 124.468 120.400 -0.669 0.000 2.763 7 D HA 0.318 4.958 4.640 0.000 0.000 0.235 7 D C -1.809 174.135 176.300 -0.594 0.000 1.334 7 D CA -0.147 53.608 54.000 -0.408 0.000 0.950 7 D CB 2.207 42.904 40.800 -0.172 0.000 1.433 7 D HN 0.544 nan 8.370 nan 0.000 0.580 8 D N 1.324 121.546 120.400 -0.298 0.000 2.683 8 D HA 0.346 4.987 4.640 0.000 0.000 0.246 8 D C -1.093 175.210 176.300 0.006 0.000 1.238 8 D CA -0.367 53.515 54.000 -0.196 0.000 0.759 8 D CB 2.338 42.980 40.800 -0.263 0.000 1.349 8 D HN 0.226 nan 8.370 nan 0.000 0.426 9 I N 1.263 121.753 120.570 -0.132 0.000 2.493 9 I HA 0.522 4.693 4.170 0.000 0.000 0.298 9 I C -0.439 175.546 176.117 -0.221 0.000 0.998 9 I CA -0.652 60.631 61.300 -0.027 0.000 1.137 9 I CB 1.369 39.356 38.000 -0.020 0.000 1.310 9 I HN 0.154 nan 8.210 nan 0.000 0.445 10 F N 1.993 121.981 119.950 0.064 0.000 2.631 10 F HA 0.546 5.073 4.527 0.000 0.000 0.328 10 F C -0.111 175.717 175.800 0.045 0.000 1.067 10 F CA -0.642 57.393 58.000 0.057 0.000 0.969 10 F CB 1.789 40.825 39.000 0.060 0.000 1.332 10 F HN 0.351 nan 8.300 nan 0.000 0.490 11 Q N 1.176 121.130 119.800 0.256 0.000 2.337 11 Q HA 0.564 4.904 4.340 0.000 0.000 0.270 11 Q C -1.605 174.477 176.000 0.137 0.000 1.043 11 Q CA -0.796 55.096 55.803 0.149 0.000 0.794 11 Q CB 2.280 31.073 28.738 0.091 0.000 1.281 11 Q HN 0.529 nan 8.270 nan 0.000 0.446 12 V N 3.110 123.082 119.914 0.097 0.000 2.655 12 V HA 0.023 4.144 4.120 0.000 0.000 0.300 12 V C 0.559 176.686 176.094 0.054 0.000 1.044 12 V CA 0.472 62.812 62.300 0.067 0.000 1.095 12 V CB 1.249 33.101 31.823 0.048 0.000 0.952 12 V HN 0.941 nan 8.190 nan 0.000 0.485 13 S N 2.318 118.045 115.700 0.045 0.000 2.432 13 S HA 0.181 4.651 4.470 0.000 0.000 0.203 13 S C 0.483 175.098 174.600 0.026 0.000 0.987 13 S CA 0.183 58.406 58.200 0.037 0.000 0.908 13 S CB 0.229 63.452 63.200 0.038 0.000 0.883 13 S HN 0.805 nan 8.310 nan 0.000 0.577 14 E N 0.957 121.170 120.200 0.022 0.000 2.335 14 E HA 0.410 4.760 4.350 0.000 0.000 0.280 14 E C -1.829 174.781 176.600 0.016 0.000 0.918 14 E CA -0.287 56.124 56.400 0.017 0.000 0.765 14 E CB 2.429 32.139 29.700 0.016 0.000 1.218 14 E HN 0.044 nan 8.360 nan 0.000 0.425 15 V N 2.782 122.704 119.914 0.014 0.000 2.509 15 V HA 0.275 4.395 4.120 0.000 0.000 0.284 15 V C -0.112 175.992 176.094 0.017 0.000 1.047 15 V CA -0.516 61.793 62.300 0.015 0.000 0.952 15 V CB 1.485 33.315 31.823 0.011 0.000 0.988 15 V HN 0.555 nan 8.190 nan 0.000 0.469 16 D N 5.586 126.001 120.400 0.026 0.000 2.454 16 D HA 0.439 5.079 4.640 0.000 0.000 0.247 16 D C -2.639 173.684 176.300 0.038 0.000 1.129 16 D CA -1.719 52.297 54.000 0.027 0.000 0.877 16 D CB 1.936 42.755 40.800 0.033 0.000 1.082 16 D HN 0.300 nan 8.370 nan 0.000 0.537 17 P HA 0.284 nan 4.420 nan 0.000 0.226 17 P C 0.415 177.690 177.300 -0.042 0.000 1.832 17 P CA -0.547 62.563 63.100 0.017 0.000 1.092 17 P CB 0.758 32.463 31.700 0.008 0.000 1.873 18 G N 3.291 112.053 108.800 -0.065 0.000 3.008 18 G HA2 0.005 3.965 3.960 0.000 0.000 0.272 18 G HA3 0.005 3.965 3.960 0.000 0.000 0.272 18 G C 0.876 175.442 174.900 -0.556 0.000 0.764 18 G CA -0.331 44.634 45.100 -0.224 0.000 2.029 18 G HN 0.257 nan 8.290 nan 0.000 0.587 19 R N -0.885 119.411 120.500 -0.340 0.000 4.037 19 R HA -0.222 4.118 4.340 0.000 0.000 0.418 19 R C -0.116 176.040 176.300 -0.240 0.000 0.701 19 R CA 1.549 57.456 56.100 -0.322 0.000 1.660 19 R CB -1.871 28.202 30.300 -0.378 0.000 2.238 19 R HN 0.648 nan 8.270 nan 0.000 0.429 20 Y N 2.092 122.399 120.300 0.010 0.000 2.480 20 Y HA 0.168 4.718 4.550 0.000 0.000 0.341 20 Y C 1.770 177.679 175.900 0.015 0.000 1.031 20 Y CA -0.449 57.659 58.100 0.013 0.000 1.295 20 Y CB 0.334 38.804 38.460 0.016 0.000 1.162 20 Y HN -0.037 nan 8.280 nan 0.000 0.523 21 N N 2.760 121.547 118.700 0.144 0.000 2.207 21 N HA -0.102 4.638 4.740 0.000 0.000 0.182 21 N C 1.222 176.782 175.510 0.083 0.000 1.020 21 N CA 1.101 54.201 53.050 0.083 0.000 0.858 21 N CB 0.097 38.618 38.487 0.057 0.000 0.991 21 N HN 0.628 nan 8.380 nan 0.000 0.427 22 K N 0.282 120.736 120.400 0.090 0.000 2.243 22 K HA 0.119 4.439 4.320 0.000 0.000 0.201 22 K C 0.124 176.774 176.600 0.083 0.000 1.051 22 K CA 0.398 56.728 56.287 0.072 0.000 0.970 22 K CB 0.689 33.222 32.500 0.056 0.000 0.755 22 K HN -0.079 nan 8.250 nan 0.000 0.465 23 V N 0.839 120.814 119.914 0.102 0.000 2.656 23 V HA 0.242 4.362 4.120 0.000 0.000 0.307 23 V C -0.663 175.506 176.094 0.126 0.000 1.051 23 V CA -0.947 61.415 62.300 0.103 0.000 0.893 23 V CB 1.947 33.813 31.823 0.072 0.000 0.999 23 V HN 0.144 nan 8.190 nan 0.000 0.426 24 C N 3.598 122.960 119.300 0.104 0.000 2.707 24 C HA 0.644 5.104 4.460 0.000 0.000 0.313 24 C C 0.147 175.184 174.990 0.078 0.000 1.209 24 C CA -0.976 58.100 59.018 0.096 0.000 1.635 24 C CB 1.835 29.616 27.740 0.067 0.000 2.206 24 C HN 0.954 nan 8.230 nan 0.000 0.485 25 R N 1.533 122.079 120.500 0.078 0.000 2.349 25 R HA 0.778 5.118 4.340 0.000 0.000 0.299 25 R C -1.429 174.892 176.300 0.034 0.000 1.027 25 R CA -0.155 55.980 56.100 0.057 0.000 0.958 25 R CB 0.459 30.801 30.300 0.070 0.000 1.047 25 R HN 0.745 nan 8.270 nan 0.000 0.468 26 I N 2.973 123.552 120.570 0.014 0.000 2.533 26 I HA 0.228 4.398 4.170 0.000 0.000 0.290 26 I C -0.497 175.612 176.117 -0.013 0.000 1.056 26 I CA -0.630 60.671 61.300 0.002 0.000 1.057 26 I CB 2.386 40.382 38.000 -0.005 0.000 1.240 26 I HN 0.592 nan 8.210 nan 0.000 0.423 27 E N 4.244 124.443 120.200 -0.001 0.000 2.283 27 E HA 0.788 5.138 4.350 0.000 0.000 0.271 27 E C -0.753 175.850 176.600 0.005 0.000 1.031 27 E CA -0.736 55.662 56.400 -0.003 0.000 0.868 27 E CB 2.060 31.769 29.700 0.014 0.000 1.094 27 E HN 0.624 nan 8.360 nan 0.000 0.401 28 A N 1.031 123.856 122.820 0.008 0.000 2.549 28 A HA 0.758 5.078 4.320 0.000 0.000 0.297 28 A C -1.509 176.193 177.584 0.197 0.000 1.061 28 A CA -0.498 51.586 52.037 0.079 0.000 0.690 28 A CB 1.778 20.779 19.000 0.002 0.000 1.287 28 A HN 0.576 nan 8.150 nan 0.000 0.402 29 A N 0.428 123.412 122.820 0.273 0.000 2.374 29 A HA 0.840 5.160 4.320 0.000 0.000 0.317 29 A C 0.111 177.841 177.584 0.244 0.000 1.094 29 A CA -0.145 52.047 52.037 0.258 0.000 0.765 29 A CB 1.397 20.473 19.000 0.126 0.000 1.268 29 A HN 1.611 nan 8.150 nan 0.000 0.438 30 S N -0.331 115.402 115.700 0.055 0.000 2.610 30 S HA 0.421 4.891 4.470 0.000 0.000 0.273 30 S C 0.938 175.441 174.600 -0.161 0.000 1.274 30 S CA 0.174 58.181 58.200 -0.321 0.000 1.023 30 S CB 0.600 63.544 63.200 -0.426 0.000 0.962 30 S HN 0.699 nan 8.310 nan 0.000 0.523 31 T N 2.807 117.242 114.554 -0.199 0.000 3.107 31 T HA 0.077 4.427 4.350 0.000 0.000 0.249 31 T C 1.362 176.001 174.700 -0.101 0.000 1.096 31 T CA 0.415 62.450 62.100 -0.108 0.000 1.012 31 T CB -0.051 68.764 68.868 -0.088 0.000 0.977 31 T HN 0.657 nan 8.240 nan 0.000 0.527 32 T N 0.701 115.177 114.554 -0.130 0.000 2.988 32 T HA 0.203 4.553 4.350 0.000 0.000 0.240 32 T C 0.606 175.275 174.700 -0.051 0.000 1.014 32 T CA 0.377 62.419 62.100 -0.096 0.000 1.155 32 T CB 0.206 69.002 68.868 -0.119 0.000 0.872 32 T HN 0.156 nan 8.240 nan 0.000 0.440 33 Q N -0.007 119.775 119.800 -0.030 0.000 2.451 33 Q HA 0.404 4.744 4.340 0.000 0.000 0.281 33 Q C -0.686 175.327 176.000 0.021 0.000 1.099 33 Q CA -0.363 55.448 55.803 0.013 0.000 0.806 33 Q CB 1.982 30.759 28.738 0.065 0.000 1.419 33 Q HN 0.009 nan 8.270 nan 0.000 0.427 34 D N 0.007 120.423 120.400 0.028 0.000 2.323 34 D HA -0.078 4.562 4.640 0.000 0.000 0.209 34 D C 0.799 177.125 176.300 0.044 0.000 0.973 34 D CA 0.747 54.765 54.000 0.031 0.000 0.874 34 D CB 0.401 41.216 40.800 0.024 0.000 0.930 34 D HN 0.460 nan 8.370 nan 0.000 0.521 35 Q N -0.345 119.488 119.800 0.054 0.000 2.172 35 Q HA -0.002 4.339 4.340 0.000 0.000 0.200 35 Q C 0.463 176.502 176.000 0.065 0.000 0.964 35 Q CA 0.440 56.277 55.803 0.057 0.000 0.855 35 Q CB 0.096 28.878 28.738 0.072 0.000 0.918 35 Q HN 0.236 nan 8.270 nan 0.000 0.444 36 C N 2.199 121.556 119.300 0.095 0.000 2.464 36 C HA 0.287 4.747 4.460 0.000 0.000 0.370 36 C C -0.368 174.724 174.990 0.169 0.000 1.267 36 C CA -0.351 58.753 59.018 0.143 0.000 1.781 36 C CB -0.826 27.036 27.740 0.204 0.000 2.431 36 C HN 0.208 nan 8.230 nan 0.000 0.556 37 K N 4.821 125.298 120.400 0.128 0.000 2.397 37 K HA 0.645 4.966 4.320 0.000 0.000 0.253 37 K C -1.302 175.322 176.600 0.040 0.000 0.932 37 K CA -0.602 55.748 56.287 0.104 0.000 0.795 37 K CB 1.989 34.516 32.500 0.046 0.000 1.159 37 K HN 0.504 nan 8.250 nan 0.000 0.424 38 L N 1.433 122.662 121.223 0.009 0.000 2.346 38 L HA 0.569 4.910 4.340 0.000 0.000 0.274 38 L C -1.193 175.609 176.870 -0.113 0.000 1.007 38 L CA 0.184 54.929 54.840 -0.158 0.000 0.818 38 L CB 2.269 44.038 42.059 -0.484 0.000 1.284 38 L HN 0.591 nan 8.230 nan 0.000 0.424 39 T N 5.716 120.202 114.554 -0.113 0.000 3.031 39 T HA 0.633 4.984 4.350 0.000 0.000 0.305 39 T C -1.483 173.187 174.700 -0.050 0.000 0.985 39 T CA -0.264 61.802 62.100 -0.057 0.000 1.008 39 T CB 1.187 70.050 68.868 -0.008 0.000 1.005 39 T HN 0.536 nan 8.240 nan 0.000 0.444 40 L N 2.511 123.705 121.223 -0.049 0.000 2.455 40 L HA 0.587 4.927 4.340 0.000 0.000 0.264 40 L C -1.472 175.394 176.870 -0.006 0.000 0.968 40 L CA -0.449 54.373 54.840 -0.031 0.000 0.827 40 L CB 2.033 44.022 42.059 -0.116 0.000 1.317 40 L HN 0.464 nan 8.230 nan 0.000 0.407 41 D N 5.733 126.157 120.400 0.041 0.000 2.317 41 D HA 0.406 5.046 4.640 0.000 0.000 0.252 41 D C -0.448 175.863 176.300 0.019 0.000 1.174 41 D CA 0.513 54.543 54.000 0.050 0.000 0.866 41 D CB 1.363 42.212 40.800 0.083 0.000 1.127 41 D HN 0.405 nan 8.370 nan 0.000 0.467 42 I N 2.106 122.690 120.570 0.023 0.000 2.465 42 I HA 0.091 4.262 4.170 0.000 0.000 0.291 42 I C 0.497 176.702 176.117 0.148 0.000 1.014 42 I CA -0.866 60.453 61.300 0.031 0.000 1.093 42 I CB 1.905 39.884 38.000 -0.035 0.000 1.267 42 I HN 0.124 nan 8.210 nan 0.000 0.431 43 N N 5.058 123.922 118.700 0.273 0.000 2.416 43 N HA 0.059 4.799 4.740 0.000 0.000 0.265 43 N C 0.578 176.239 175.510 0.252 0.000 1.195 43 N CA 0.199 53.388 53.050 0.232 0.000 0.943 43 N CB 1.450 40.055 38.487 0.197 0.000 1.115 43 N HN 0.428 nan 8.380 nan 0.000 0.481 44 V N 3.894 123.901 119.914 0.154 0.000 2.649 44 V HA -0.100 4.021 4.120 0.000 0.000 0.248 44 V C 2.274 178.419 176.094 0.085 0.000 1.054 44 V CA 1.046 63.411 62.300 0.109 0.000 1.073 44 V CB -0.545 31.315 31.823 0.061 0.000 0.699 44 V HN 0.705 nan 8.190 nan 0.000 0.463 45 E N 0.321 120.568 120.200 0.078 0.000 2.130 45 E HA -0.243 4.107 4.350 0.000 0.000 0.196 45 E C 2.034 178.670 176.600 0.059 0.000 0.998 45 E CA 1.633 58.067 56.400 0.056 0.000 0.806 45 E CB -0.023 29.705 29.700 0.047 0.000 0.738 45 E HN 0.586 nan 8.360 nan 0.000 0.459 46 L N -1.268 120.006 121.223 0.084 0.000 2.357 46 L HA 0.145 4.485 4.340 0.000 0.000 0.211 46 L C 0.557 177.539 176.870 0.186 0.000 1.075 46 L CA -0.026 54.864 54.840 0.084 0.000 0.830 46 L CB 0.453 42.520 42.059 0.015 0.000 0.996 46 L HN 0.029 nan 8.230 nan 0.000 0.467 47 F N 1.870 121.857 119.950 0.061 0.000 2.771 47 F HA 0.482 5.009 4.527 0.000 0.000 0.365 47 F C -2.775 173.099 175.800 0.124 0.000 1.169 47 F CA -2.718 55.353 58.000 0.117 0.000 1.093 47 F CB 1.183 40.322 39.000 0.232 0.000 1.363 47 F HN -0.274 nan 8.300 nan 0.000 0.496 48 P HA 0.309 nan 4.420 nan 0.000 0.276 48 P C -1.198 175.833 177.300 -0.448 0.000 1.230 48 P CA -0.169 62.767 63.100 -0.273 0.000 0.776 48 P CB 1.537 33.125 31.700 -0.187 0.000 0.888 49 V N 2.466 122.250 119.914 -0.217 0.000 2.588 49 V HA 0.712 4.832 4.120 0.000 0.000 0.304 49 V C 0.260 176.309 176.094 -0.076 0.000 1.042 49 V CA -0.743 61.465 62.300 -0.154 0.000 0.877 49 V CB 1.526 33.329 31.823 -0.035 0.000 0.996 49 V HN 0.685 nan 8.190 nan 0.000 0.425 50 A N 3.222 126.004 122.820 -0.062 0.000 2.282 50 A HA 0.956 5.276 4.320 0.000 0.000 0.324 50 A C 0.353 177.933 177.584 -0.008 0.000 1.119 50 A CA -0.286 51.732 52.037 -0.032 0.000 0.880 50 A CB 1.076 20.056 19.000 -0.034 0.000 1.294 50 A HN 1.436 nan 8.150 nan 0.000 0.493 51 A N 0.195 123.014 122.820 -0.001 0.000 2.492 51 A HA 0.470 4.790 4.320 0.000 0.000 0.254 51 A C 0.240 177.834 177.584 0.016 0.000 1.091 51 A CA 0.321 52.364 52.037 0.010 0.000 0.768 51 A CB -0.718 18.287 19.000 0.009 0.000 1.028 51 A HN 1.022 nan 8.150 nan 0.000 0.498 52 Q N 1.193 121.009 119.800 0.027 0.000 2.397 52 Q HA -0.128 4.213 4.340 0.000 0.000 0.339 52 Q C -1.218 174.804 176.000 0.037 0.000 1.314 52 Q CA 1.004 56.828 55.803 0.035 0.000 0.927 52 Q CB -0.677 28.078 28.738 0.028 0.000 1.037 52 Q HN 0.866 nan 8.270 nan 0.000 0.305 53 D N 0.443 120.875 120.400 0.054 0.000 2.661 53 D HA 0.230 4.870 4.640 0.000 0.000 0.228 53 D C -0.367 175.986 176.300 0.088 0.000 1.183 53 D CA -0.402 53.636 54.000 0.062 0.000 0.844 53 D CB 1.527 42.363 40.800 0.060 0.000 1.555 53 D HN 0.334 nan 8.370 nan 0.000 0.453 54 S N 1.101 116.852 115.700 0.085 0.000 2.430 54 S HA 0.509 4.979 4.470 0.000 0.000 0.282 54 S C -0.071 174.606 174.600 0.129 0.000 1.186 54 S CA -0.555 57.702 58.200 0.095 0.000 1.060 54 S CB -0.129 63.112 63.200 0.068 0.000 0.966 54 S HN 0.295 nan 8.310 nan 0.000 0.501 55 L N 3.348 124.668 121.223 0.162 0.000 2.381 55 L HA 0.444 4.785 4.340 0.000 0.000 0.274 55 L C -0.300 176.706 176.870 0.227 0.000 0.988 55 L CA -0.688 54.264 54.840 0.186 0.000 0.824 55 L CB 2.310 44.472 42.059 0.172 0.000 1.263 55 L HN 0.550 nan 8.230 nan 0.000 0.410 56 T N 2.470 117.149 114.554 0.209 0.000 2.762 56 T HA 0.353 4.703 4.350 0.000 0.000 0.303 56 T C 0.077 174.943 174.700 0.276 0.000 0.977 56 T CA -0.379 61.867 62.100 0.243 0.000 0.961 56 T CB 1.129 70.121 68.868 0.206 0.000 0.944 56 T HN 0.156 nan 8.240 nan 0.000 0.481 57 V N 4.628 124.749 119.914 0.345 0.000 2.432 57 V HA 0.473 4.593 4.120 0.000 0.000 0.275 57 V C 0.438 176.730 176.094 0.330 0.000 1.043 57 V CA -0.303 62.162 62.300 0.275 0.000 0.925 57 V CB 1.250 33.217 31.823 0.240 0.000 0.985 57 V HN 0.940 nan 8.190 nan 0.000 0.466 58 T N 5.753 120.401 114.554 0.158 0.000 2.921 58 T HA 0.577 4.927 4.350 0.000 0.000 0.297 58 T C 0.629 175.369 174.700 0.067 0.000 1.013 58 T CA -0.352 61.833 62.100 0.141 0.000 0.990 58 T CB 1.924 70.761 68.868 -0.051 0.000 1.023 58 T HN 0.324 nan 8.240 nan 0.000 0.447 59 I N 1.655 122.318 120.570 0.155 0.000 3.284 59 I HA 0.463 4.634 4.170 0.000 0.000 0.231 59 I C 1.370 177.560 176.117 0.122 0.000 1.041 59 I CA 0.173 61.520 61.300 0.079 0.000 1.478 59 I CB -0.455 37.563 38.000 0.031 0.000 1.340 59 I HN 0.888 nan 8.210 nan 0.000 0.449 60 A N 0.944 123.853 122.820 0.147 0.000 6.848 60 A HA -0.199 4.121 4.320 0.000 0.000 0.247 60 A C 0.625 178.361 177.584 0.253 0.000 2.199 60 A CA 0.597 52.725 52.037 0.151 0.000 0.681 60 A CB -1.405 17.637 19.000 0.070 0.000 1.069 60 A HN 0.897 nan 8.150 nan 0.000 0.381 61 S N -1.763 114.092 115.700 0.259 0.000 2.998 61 S HA 0.577 5.048 4.470 0.000 0.000 0.256 61 S C 0.050 174.876 174.600 0.378 0.000 0.970 61 S CA 1.135 59.575 58.200 0.401 0.000 1.238 61 S CB -0.629 62.732 63.200 0.268 0.000 1.170 61 S HN 2.609 nan 8.310 nan 0.000 0.663 62 S N 0.169 115.946 115.700 0.129 0.000 2.752 62 S HA 0.747 5.217 4.470 0.000 0.000 0.284 62 S C 0.106 174.568 174.600 -0.231 0.000 1.189 62 S CA -1.010 57.193 58.200 0.005 0.000 0.835 62 S CB 0.433 63.663 63.200 0.051 0.000 1.192 62 S HN 0.132 nan 8.310 nan 0.000 0.506 63 L N 0.890 122.023 121.223 -0.151 0.000 2.350 63 L HA 0.370 4.710 4.340 0.000 0.000 0.209 63 L C 1.217 178.034 176.870 -0.088 0.000 1.215 63 L CA 0.353 55.100 54.840 -0.155 0.000 2.667 63 L CB -1.020 40.986 42.059 -0.089 0.000 2.466 63 L HN 0.953 nan 8.230 nan 0.000 1.095 76 T N 1.101 115.690 114.554 0.059 0.000 3.144 76 T HA 0.229 4.579 4.350 0.000 0.000 0.249 76 T C 0.580 175.315 174.700 0.059 0.000 1.089 76 T CA 0.183 62.323 62.100 0.067 0.000 0.989 76 T CB -0.229 68.685 68.868 0.076 0.000 0.992 76 T HN 0.742 nan 8.240 nan 0.000 0.540 77 R N 1.290 121.821 120.500 0.052 0.000 3.286 77 R HA -0.120 4.220 4.340 0.000 0.000 0.524 77 R C 0.048 176.386 176.300 0.063 0.000 0.855 77 R CA 0.530 56.657 56.100 0.046 0.000 1.580 77 R CB -1.516 28.804 30.300 0.034 0.000 2.083 77 R HN 0.655 nan 8.270 nan 0.000 0.541 78 S N 0.340 116.074 115.700 0.058 0.000 2.549 78 S HA 0.209 4.679 4.470 0.000 0.000 0.283 78 S C 0.097 174.764 174.600 0.111 0.000 1.320 78 S CA -0.498 57.755 58.200 0.087 0.000 1.058 78 S CB 0.629 63.865 63.200 0.060 0.000 0.882 78 S HN 0.482 nan 8.310 nan 0.000 0.498 79 W N 4.468 125.756 121.300 -0.019 0.000 2.308 79 W HA 0.269 4.929 4.660 0.000 0.000 0.324 79 W C 0.324 176.834 176.519 -0.015 0.000 1.387 79 W CA -0.708 56.623 57.345 -0.025 0.000 1.250 79 W CB 0.369 29.809 29.460 -0.034 0.000 1.257 79 W HN 0.651 nan 8.180 nan 0.000 0.554 80 R N 7.255 127.294 120.500 -0.769 0.000 2.441 80 R HA 0.241 4.581 4.340 0.000 0.000 0.284 80 R C -1.747 173.699 176.300 -1.423 0.000 1.070 80 R CA -1.410 54.221 56.100 -0.782 0.000 1.047 80 R CB 0.243 30.269 30.300 -0.457 0.000 1.016 80 R HN 0.305 nan 8.270 nan 0.000 0.477 81 P HA 0.006 nan 4.420 nan 0.000 0.291 81 P C -1.697 175.336 177.300 -0.445 0.000 1.287 81 P CA -0.743 61.944 63.100 -0.689 0.000 0.767 81 P CB -0.208 31.333 31.700 -0.266 0.000 1.290 82 P HA -0.270 nan 4.420 nan 0.000 0.200 82 P C 1.043 178.274 177.300 -0.115 0.000 1.007 82 P CA 1.177 64.219 63.100 -0.097 0.000 0.916 82 P CB -0.400 31.283 31.700 -0.027 0.000 0.696 83 Q N -1.879 117.872 119.800 -0.082 0.000 2.087 83 Q HA -0.289 4.051 4.340 0.000 0.000 0.153 83 Q C 0.525 176.489 176.000 -0.061 0.000 0.706 83 Q CA 1.167 56.927 55.803 -0.073 0.000 1.467 83 Q CB -1.924 26.756 28.738 -0.095 0.000 1.557 83 Q HN 0.421 nan 8.270 nan 0.000 0.862 84 A N 0.334 123.115 122.820 -0.065 0.000 3.048 84 A HA 0.447 4.767 4.320 0.000 0.000 0.264 84 A C 1.202 178.767 177.584 -0.031 0.000 1.796 84 A CA 0.678 52.685 52.037 -0.050 0.000 1.445 84 A CB -0.490 18.477 19.000 -0.054 0.000 1.074 84 A HN 0.576 nan 8.150 nan 0.000 0.621 85 G N -0.025 108.758 108.800 -0.027 0.000 2.421 85 G HA2 -0.018 3.942 3.960 0.000 0.000 0.217 85 G HA3 -0.018 3.942 3.960 0.000 0.000 0.217 85 G C 0.436 175.326 174.900 -0.016 0.000 1.143 85 G CA 1.054 46.143 45.100 -0.018 0.000 0.784 85 G HN 0.595 nan 8.290 nan 0.000 0.541 86 D N -0.866 119.523 120.400 -0.019 0.000 2.735 86 D HA 0.313 4.953 4.640 0.000 0.000 0.291 86 D C -0.022 176.266 176.300 -0.020 0.000 1.205 86 D CA -0.451 53.539 54.000 -0.016 0.000 0.777 86 D CB 0.199 40.991 40.800 -0.014 0.000 1.234 86 D HN 0.074 nan 8.370 nan 0.000 0.520 87 R N -0.166 120.320 120.500 -0.023 0.000 2.854 87 R HA 0.550 4.890 4.340 0.000 0.000 0.271 87 R C -0.228 176.059 176.300 -0.021 0.000 0.994 87 R CA -1.013 55.071 56.100 -0.026 0.000 0.945 87 R CB 1.714 31.991 30.300 -0.039 0.000 1.194 87 R HN 0.266 nan 8.270 nan 0.000 0.476 88 S N 1.912 117.599 115.700 -0.022 0.000 2.525 88 S HA 0.209 4.679 4.470 0.000 0.000 0.285 88 S C -0.153 174.435 174.600 -0.021 0.000 1.283 88 S CA -0.504 57.685 58.200 -0.018 0.000 1.072 88 S CB -0.216 62.973 63.200 -0.018 0.000 0.867 88 S HN 0.390 nan 8.310 nan 0.000 0.492 89 L N 0.827 122.043 121.223 -0.011 0.000 2.457 89 L HA 0.757 5.098 4.340 0.000 0.000 0.266 89 L C -0.036 176.840 176.870 0.009 0.000 0.979 89 L CA -1.060 53.776 54.840 -0.007 0.000 0.857 89 L CB 0.969 43.030 42.059 0.003 0.000 1.213 89 L HN 0.651 nan 8.230 nan 0.000 0.418 90 A N 2.235 125.049 122.820 -0.010 0.000 3.063 90 A HA 0.544 4.865 4.320 0.000 0.000 0.263 90 A C 0.077 177.694 177.584 0.053 0.000 1.736 90 A CA 0.078 52.127 52.037 0.020 0.000 1.408 90 A CB -0.933 18.048 19.000 -0.032 0.000 1.108 90 A HN 0.804 nan 8.150 nan 0.000 0.621 91 D N -1.160 119.315 120.400 0.125 0.000 3.118 91 D HA 0.066 4.706 4.640 0.000 0.000 0.352 91 D C -0.689 175.748 176.300 0.228 0.000 1.498 91 D CA -0.315 53.795 54.000 0.184 0.000 0.759 91 D CB -0.640 40.207 40.800 0.079 0.000 1.251 91 D HN 0.101 nan 8.370 nan 0.000 0.504 92 D N 0.218 120.758 120.400 0.233 0.000 2.355 92 D HA 0.030 4.670 4.640 0.000 0.000 0.253 92 D C -0.469 175.776 176.300 -0.091 0.000 1.187 92 D CA 0.510 54.526 54.000 0.027 0.000 0.900 92 D CB -0.285 40.470 40.800 -0.074 0.000 0.915 92 D HN 0.395 nan 8.370 nan 0.000 0.516 93 Y N -0.488 119.807 120.300 -0.009 0.000 2.602 93 Y HA 0.282 4.832 4.550 0.000 0.000 0.330 93 Y C 1.421 177.294 175.900 -0.044 0.000 1.114 93 Y CA -1.208 56.881 58.100 -0.018 0.000 1.182 93 Y CB 1.031 39.484 38.460 -0.013 0.000 1.305 93 Y HN -0.250 nan 8.280 nan 0.000 0.502 94 D N -0.442 120.001 120.400 0.072 0.000 2.367 94 D HA -0.026 4.614 4.640 0.000 0.000 0.207 94 D C -0.905 175.265 176.300 -0.217 0.000 1.034 94 D CA 0.921 54.880 54.000 -0.068 0.000 0.861 94 D CB 0.372 41.130 40.800 -0.071 0.000 0.943 94 D HN 0.444 nan 8.370 nan 0.000 0.515 95 Y N 0.608 120.735 120.300 -0.289 0.000 2.354 95 Y HA 0.348 4.898 4.550 0.000 0.000 0.330 95 Y C -1.230 174.560 175.900 -0.182 0.000 1.011 95 Y CA -0.711 57.196 58.100 -0.322 0.000 1.099 95 Y CB 1.615 39.767 38.460 -0.513 0.000 1.179 95 Y HN -0.402 nan 8.280 nan 0.000 0.442 96 V N 6.966 126.868 119.914 -0.021 0.000 2.638 96 V HA 0.539 4.659 4.120 0.000 0.000 0.306 96 V C -0.456 175.656 176.094 0.030 0.000 1.052 96 V CA -0.663 61.656 62.300 0.032 0.000 0.885 96 V CB 1.812 33.650 31.823 0.024 0.000 0.999 96 V HN 0.854 nan 8.190 nan 0.000 0.424 97 M N 3.519 123.144 119.600 0.042 0.000 2.667 97 M HA 0.639 5.119 4.480 0.000 0.000 0.286 97 M C -1.917 174.452 176.300 0.115 0.000 1.270 97 M CA -0.810 54.473 55.300 -0.029 0.000 0.826 97 M CB 3.254 35.637 32.600 -0.361 0.000 1.743 97 M HN 0.738 nan 8.290 nan 0.000 0.460 98 Y N -0.453 119.857 120.300 0.017 0.000 2.479 98 Y HA 0.697 5.247 4.550 0.000 0.000 0.338 98 Y C -0.700 175.369 175.900 0.281 0.000 1.055 98 Y CA -0.120 57.994 58.100 0.023 0.000 1.023 98 Y CB 2.025 40.343 38.460 -0.236 0.000 1.287 98 Y HN 0.733 nan 8.280 nan 0.000 0.447 99 G N 1.524 110.084 108.800 -0.400 0.000 2.588 99 G HA2 0.550 4.511 3.960 0.000 0.000 0.281 99 G HA3 0.550 4.511 3.960 0.000 0.000 0.281 99 G C -1.620 172.979 174.900 -0.503 0.000 1.223 99 G CA -0.694 44.203 45.100 -0.338 0.000 0.871 99 G HN 0.556 nan 8.290 nan 0.000 0.492 100 T N 0.197 114.556 114.554 -0.325 0.000 2.952 100 T HA 0.688 5.038 4.350 0.000 0.000 0.305 100 T C -0.171 174.380 174.700 -0.248 0.000 1.064 100 T CA 0.221 62.187 62.100 -0.223 0.000 1.008 100 T CB 1.615 70.398 68.868 -0.140 0.000 1.078 100 T HN 1.243 nan 8.240 nan 0.000 0.459 101 A N 1.882 124.449 122.820 -0.421 0.000 2.354 101 A HA 0.654 4.974 4.320 0.000 0.000 0.269 101 A C 0.306 177.748 177.584 -0.237 0.000 1.109 101 A CA -0.439 51.158 52.037 -0.732 0.000 0.800 101 A CB 0.101 18.400 19.000 -1.168 0.000 1.045 101 A HN 1.057 nan 8.150 nan 0.000 0.489 102 Y N 0.936 121.096 120.300 -0.234 0.000 2.472 102 Y HA 0.480 5.030 4.550 0.000 0.000 0.288 102 Y C 0.763 176.666 175.900 0.006 0.000 1.154 102 Y CA 0.049 58.088 58.100 -0.101 0.000 1.238 102 Y CB 0.172 38.566 38.460 -0.111 0.000 1.287 102 Y HN 0.455 nan 8.280 nan 0.000 0.524 103 K N 0.327 120.649 120.400 -0.130 0.000 2.371 103 K HA 0.417 4.738 4.320 0.000 0.000 0.251 103 K C -2.247 174.423 176.600 0.116 0.000 0.934 103 K CA -0.891 55.445 56.287 0.082 0.000 0.798 103 K CB 1.532 34.074 32.500 0.069 0.000 1.204 103 K HN 0.013 nan 8.250 nan 0.000 0.427 104 F N 2.218 122.137 119.950 -0.050 0.000 2.375 104 F HA 0.323 4.850 4.527 0.000 0.000 0.361 104 F C 0.029 175.825 175.800 -0.007 0.000 1.117 104 F CA -0.529 57.434 58.000 -0.062 0.000 1.037 104 F CB 1.624 40.574 39.000 -0.082 0.000 1.192 104 F HN 0.454 nan 8.300 nan 0.000 0.452 105 E N 2.533 122.788 120.200 0.091 0.000 2.222 105 E HA 0.229 4.579 4.350 0.000 0.000 0.267 105 E C -1.239 175.381 176.600 0.032 0.000 0.884 105 E CA -0.638 55.820 56.400 0.097 0.000 0.764 105 E CB 1.498 31.307 29.700 0.183 0.000 1.169 105 E HN 0.624 nan 8.360 nan 0.000 0.413 106 E N 4.151 124.374 120.200 0.039 0.000 2.028 106 E HA 0.187 4.537 4.350 0.000 0.000 0.266 106 E C -0.762 175.849 176.600 0.018 0.000 0.962 106 E CA -0.619 55.792 56.400 0.019 0.000 0.784 106 E CB 0.826 30.541 29.700 0.026 0.000 1.114 106 E HN 0.335 nan 8.360 nan 0.000 0.414 107 V N 2.134 122.053 119.914 0.008 0.000 2.299 107 V HA 0.371 4.491 4.120 0.000 0.000 0.255 107 V C -0.050 176.050 176.094 0.010 0.000 1.100 107 V CA -0.690 61.619 62.300 0.015 0.000 0.938 107 V CB -0.429 31.404 31.823 0.017 0.000 1.139 107 V HN 0.670 nan 8.190 nan 0.000 0.490 108 S N 3.117 118.825 115.700 0.013 0.000 3.522 108 S HA -0.154 4.316 4.470 0.000 0.000 0.829 108 S C 0.886 175.493 174.600 0.012 0.000 1.219 108 S CA 0.360 58.567 58.200 0.012 0.000 1.016 108 S CB -0.517 62.690 63.200 0.013 0.000 0.587 108 S HN 1.245 nan 8.310 nan 0.000 0.357 109 K N 0.808 121.216 120.400 0.013 0.000 3.860 109 K HA -0.346 3.974 4.320 0.000 0.000 0.215 109 K C 0.299 176.908 176.600 0.015 0.000 0.729 109 K CA 2.305 58.600 56.287 0.014 0.000 0.634 109 K CB -1.199 31.310 32.500 0.015 0.000 0.774 109 K HN 0.964 nan 8.250 nan 0.000 0.793 110 D N -0.595 119.815 120.400 0.015 0.000 2.567 110 D HA 0.197 4.837 4.640 0.000 0.000 0.268 110 D C -0.480 175.824 176.300 0.007 0.000 1.448 110 D CA -0.287 53.723 54.000 0.016 0.000 0.811 110 D CB -0.143 40.672 40.800 0.024 0.000 1.192 110 D HN 0.199 nan 8.370 nan 0.000 0.488 111 L N 1.598 122.821 121.223 0.001 0.000 2.456 111 L HA 0.321 4.661 4.340 0.000 0.000 0.277 111 L C -0.033 176.815 176.870 -0.037 0.000 1.124 111 L CA -0.030 54.800 54.840 -0.017 0.000 0.880 111 L CB 0.328 42.380 42.059 -0.013 0.000 1.192 111 L HN -0.006 nan 8.230 nan 0.000 0.463 112 I N 3.439 123.972 120.570 -0.062 0.000 2.336 112 I HA 0.508 4.678 4.170 0.000 0.000 0.292 112 I C 0.353 176.365 176.117 -0.176 0.000 0.991 112 I CA -0.167 61.083 61.300 -0.084 0.000 1.227 112 I CB 1.564 39.534 38.000 -0.049 0.000 1.366 112 I HN 0.591 nan 8.210 nan 0.000 0.466 113 A N 6.394 129.073 122.820 -0.235 0.000 2.337 113 A HA 0.839 5.159 4.320 0.000 0.000 0.329 113 A C -0.514 176.683 177.584 -0.644 0.000 1.146 113 A CA -0.580 51.206 52.037 -0.418 0.000 0.800 113 A CB 1.448 20.189 19.000 -0.431 0.000 1.220 113 A HN 0.583 nan 8.150 nan 0.000 0.472 114 V N -0.441 119.009 119.914 -0.774 0.000 2.628 114 V HA 0.753 4.873 4.120 0.000 0.000 0.306 114 V C -1.295 174.260 176.094 -0.897 0.000 1.045 114 V CA -0.857 60.886 62.300 -0.928 0.000 0.905 114 V CB 0.948 32.252 31.823 -0.865 0.000 0.997 114 V HN 0.686 nan 8.190 nan 0.000 0.436 115 Y N 3.170 123.039 120.300 -0.718 0.000 2.328 115 Y HA 0.705 5.255 4.550 0.000 0.000 0.333 115 Y C -0.500 174.783 175.900 -1.029 0.000 0.958 115 Y CA -0.465 57.163 58.100 -0.787 0.000 1.167 115 Y CB 1.589 39.431 38.460 -1.029 0.000 1.151 115 Y HN 0.661 nan 8.280 nan 0.000 0.470 116 Y N 0.882 120.917 120.300 -0.440 0.000 2.496 116 Y HA 0.578 5.129 4.550 0.000 0.000 0.331 116 Y C 0.165 175.915 175.900 -0.250 0.000 1.140 116 Y CA -0.719 57.119 58.100 -0.437 0.000 1.166 116 Y CB 2.309 40.410 38.460 -0.599 0.000 1.249 116 Y HN 0.441 nan 8.280 nan 0.000 0.479 117 S N 2.112 117.668 115.700 -0.240 0.000 2.733 117 S HA 0.437 4.907 4.470 0.000 0.000 0.294 117 S C -1.116 173.237 174.600 -0.411 0.000 1.149 117 S CA -0.599 57.481 58.200 -0.200 0.000 1.034 117 S CB -0.137 63.042 63.200 -0.036 0.000 1.015 117 S HN 0.523 nan 8.310 nan 0.000 0.486 118 F N 3.108 123.084 119.950 0.043 0.000 2.916 118 F HA 0.440 4.967 4.527 0.000 0.000 0.294 118 F C 1.433 177.230 175.800 -0.005 0.000 1.189 118 F CA -0.100 57.900 58.000 -0.000 0.000 1.369 118 F CB 0.403 39.408 39.000 0.009 0.000 0.961 118 F HN 0.870 nan 8.300 nan 0.000 0.508 119 G N 0.476 109.317 108.800 0.069 0.000 2.694 119 G HA2 0.187 4.147 3.960 0.000 0.000 0.247 119 G HA3 0.187 4.147 3.960 0.000 0.000 0.247 119 G C 0.849 175.767 174.900 0.030 0.000 0.989 119 G CA -0.072 45.045 45.100 0.029 0.000 1.252 119 G HN 1.202 nan 8.290 nan 0.000 0.483 120 G N 0.112 108.908 108.800 -0.007 0.000 2.498 120 G HA2 -0.203 3.757 3.960 0.000 0.000 0.229 120 G HA3 -0.203 3.757 3.960 0.000 0.000 0.229 120 G C 0.626 175.532 174.900 0.011 0.000 1.156 120 G CA 0.584 45.670 45.100 -0.023 0.000 0.680 120 G HN 1.608 nan 8.290 nan 0.000 0.512 121 L N 1.404 122.681 121.223 0.091 0.000 2.307 121 L HA 0.757 5.097 4.340 0.000 0.000 0.282 121 L C 0.462 177.472 176.870 0.232 0.000 1.051 121 L CA -0.757 54.179 54.840 0.160 0.000 0.804 121 L CB 1.385 43.568 42.059 0.208 0.000 1.197 121 L HN 0.163 nan 8.230 nan 0.000 0.431 122 L N 3.463 124.803 121.223 0.195 0.000 2.301 122 L HA 0.723 5.063 4.340 0.000 0.000 0.264 122 L C -0.427 176.570 176.870 0.212 0.000 1.016 122 L CA -0.589 54.364 54.840 0.188 0.000 0.821 122 L CB 2.258 44.415 42.059 0.163 0.000 1.346 122 L HN 0.640 nan 8.230 nan 0.000 0.429 123 M N 1.882 121.587 119.600 0.176 0.000 2.378 123 M HA 0.502 4.983 4.480 0.000 0.000 0.289 123 M C -1.696 174.623 176.300 0.031 0.000 1.136 123 M CA -0.492 54.879 55.300 0.118 0.000 0.917 123 M CB 2.608 35.320 32.600 0.187 0.000 1.669 123 M HN 0.600 nan 8.290 nan 0.000 0.461 124 R N 4.160 124.630 120.500 -0.050 0.000 2.476 124 R HA 0.689 5.029 4.340 0.000 0.000 0.305 124 R C -2.299 173.861 176.300 -0.234 0.000 0.965 124 R CA -0.642 55.346 56.100 -0.186 0.000 0.867 124 R CB 1.713 31.957 30.300 -0.094 0.000 1.176 124 R HN 0.786 nan 8.270 nan 0.000 0.447 125 L N 2.518 123.548 121.223 -0.320 0.000 2.342 125 L HA 0.567 4.907 4.340 0.000 0.000 0.271 125 L C -0.887 175.820 176.870 -0.272 0.000 1.008 125 L CA -0.276 54.395 54.840 -0.281 0.000 0.818 125 L CB 1.993 43.851 42.059 -0.335 0.000 1.296 125 L HN 0.765 nan 8.230 nan 0.000 0.427 126 E N 1.342 121.447 120.200 -0.159 0.000 2.392 126 E HA 0.780 5.130 4.350 0.000 0.000 0.269 126 E C -0.630 175.930 176.600 -0.067 0.000 0.924 126 E CA -0.192 56.134 56.400 -0.124 0.000 0.784 126 E CB 2.035 31.690 29.700 -0.074 0.000 1.292 126 E HN 0.920 nan 8.360 nan 0.000 0.447 127 G N 1.503 110.262 108.800 -0.069 0.000 2.236 127 G HA2 -0.039 3.921 3.960 0.000 0.000 0.231 127 G HA3 -0.039 3.921 3.960 0.000 0.000 0.231 127 G C -1.012 173.835 174.900 -0.088 0.000 1.334 127 G CA -0.023 45.053 45.100 -0.041 0.000 1.137 127 G HN 0.592 nan 8.290 nan 0.000 0.482 128 N N -2.474 116.140 118.700 -0.143 0.000 3.680 128 N HA 0.426 5.166 4.740 0.000 0.000 0.336 128 N C 0.957 176.258 175.510 -0.349 0.000 1.502 128 N CA 0.859 53.832 53.050 -0.129 0.000 0.658 128 N CB -0.314 38.195 38.487 0.036 0.000 3.070 128 N HN 1.870 nan 8.380 nan 0.000 0.554 129 Y N -0.874 119.458 120.300 0.053 0.000 4.755 129 Y HA -0.314 4.236 4.550 0.000 0.000 0.258 129 Y C -0.088 175.857 175.900 0.074 0.000 0.988 129 Y CA 1.727 59.862 58.100 0.058 0.000 2.022 129 Y CB -1.795 36.697 38.460 0.053 0.000 1.370 129 Y HN 0.402 nan 8.280 nan 0.000 0.498 130 R N 2.009 122.417 120.500 -0.154 0.000 4.031 130 R HA 0.214 4.554 4.340 0.000 0.000 0.269 130 R C 0.808 177.135 176.300 0.044 0.000 1.668 130 R CA 0.253 56.335 56.100 -0.031 0.000 1.432 130 R CB -0.275 29.947 30.300 -0.130 0.000 1.374 130 R HN 0.462 nan 8.270 nan 0.000 0.681 131 N N 0.225 118.967 118.700 0.070 0.000 2.270 131 N HA -0.081 4.659 4.740 0.000 0.000 0.181 131 N C 0.964 176.515 175.510 0.069 0.000 1.016 131 N CA 1.150 54.240 53.050 0.067 0.000 0.870 131 N CB 0.334 38.858 38.487 0.062 0.000 0.979 131 N HN 0.304 nan 8.380 nan 0.000 0.431 132 L N -0.150 121.122 121.223 0.082 0.000 3.069 132 L HA 0.274 4.615 4.340 0.000 0.000 0.271 132 L C 1.114 178.040 176.870 0.093 0.000 1.201 132 L CA -0.126 54.758 54.840 0.074 0.000 1.015 132 L CB 0.317 42.414 42.059 0.064 0.000 1.371 132 L HN -0.055 nan 8.230 nan 0.000 0.574 133 N N -0.102 118.668 118.700 0.117 0.000 2.414 133 N HA 0.021 4.761 4.740 0.000 0.000 0.189 133 N C 0.620 176.217 175.510 0.144 0.000 1.039 133 N CA 0.421 53.556 53.050 0.142 0.000 0.889 133 N CB 0.308 38.909 38.487 0.190 0.000 1.085 133 N HN 0.156 nan 8.380 nan 0.000 0.442 134 N N 2.047 120.836 118.700 0.148 0.000 2.420 134 N HA 0.096 4.837 4.740 0.000 0.000 0.262 134 N C -0.658 174.975 175.510 0.206 0.000 1.144 134 N CA 0.031 53.189 53.050 0.180 0.000 0.952 134 N CB 0.575 39.158 38.487 0.160 0.000 1.081 134 N HN 0.118 nan 8.380 nan 0.000 0.480 135 L N 3.532 124.864 121.223 0.182 0.000 2.418 135 L HA 0.221 4.561 4.340 0.000 0.000 0.265 135 L C 1.602 178.555 176.870 0.138 0.000 1.143 135 L CA -0.294 54.618 54.840 0.119 0.000 0.809 135 L CB 0.956 43.074 42.059 0.098 0.000 1.124 135 L HN 0.393 nan 8.230 nan 0.000 0.456 136 K N 1.176 121.552 120.400 -0.041 0.000 2.417 136 K HA 0.101 4.421 4.320 0.000 0.000 0.196 136 K C 0.107 176.674 176.600 -0.055 0.000 1.023 136 K CA -0.022 56.171 56.287 -0.158 0.000 1.122 136 K CB 0.261 32.462 32.500 -0.498 0.000 0.850 136 K HN 0.564 nan 8.250 nan 0.000 0.521 137 Q N 0.664 120.465 119.800 0.001 0.000 2.316 137 Q HA 0.023 4.363 4.340 0.000 0.000 0.215 137 Q C 0.896 176.905 176.000 0.015 0.000 1.020 137 Q CA -0.047 55.763 55.803 0.012 0.000 0.970 137 Q CB 0.801 29.562 28.738 0.039 0.000 1.187 137 Q HN 0.137 nan 8.270 nan 0.000 0.546 138 E N 0.531 120.741 120.200 0.015 0.000 2.152 138 E HA -0.127 4.223 4.350 0.000 0.000 0.192 138 E C -0.301 176.286 176.600 -0.022 0.000 0.983 138 E CA 0.196 56.590 56.400 -0.010 0.000 0.818 138 E CB 0.265 29.979 29.700 0.023 0.000 0.758 138 E HN 0.410 nan 8.360 nan 0.000 0.467 139 N N 1.105 119.854 118.700 0.082 0.000 2.412 139 N HA 0.065 4.805 4.740 0.000 0.000 0.279 139 N C -1.173 174.401 175.510 0.106 0.000 1.287 139 N CA 0.656 53.804 53.050 0.163 0.000 0.948 139 N CB 1.124 39.750 38.487 0.231 0.000 1.255 139 N HN 0.136 nan 8.380 nan 0.000 0.485 140 A N 3.454 126.219 122.820 -0.093 0.000 2.547 140 A HA 0.408 4.728 4.320 0.000 0.000 0.279 140 A C -1.305 176.210 177.584 -0.114 0.000 1.088 140 A CA -0.667 51.361 52.037 -0.015 0.000 0.796 140 A CB 0.444 19.520 19.000 0.126 0.000 1.308 140 A HN 0.463 nan 8.150 nan 0.000 0.415 141 Y N 0.819 121.216 120.300 0.162 0.000 2.432 141 Y HA 0.729 5.279 4.550 0.000 0.000 0.322 141 Y C 0.054 175.976 175.900 0.036 0.000 1.246 141 Y CA -0.709 57.497 58.100 0.177 0.000 1.268 141 Y CB 1.712 40.272 38.460 0.166 0.000 1.276 141 Y HN 0.623 nan 8.280 nan 0.000 0.499 142 L N 2.269 123.569 121.223 0.128 0.000 2.436 142 L HA 0.659 5.000 4.340 0.000 0.000 0.268 142 L C -2.021 174.792 176.870 -0.094 0.000 0.974 142 L CA -0.646 54.146 54.840 -0.079 0.000 0.826 142 L CB 1.613 43.470 42.059 -0.338 0.000 1.291 142 L HN 0.468 nan 8.230 nan 0.000 0.406 143 L N 6.095 127.217 121.223 -0.169 0.000 2.406 143 L HA 0.678 5.019 4.340 0.000 0.000 0.272 143 L C -1.129 175.636 176.870 -0.175 0.000 0.980 143 L CA -0.043 54.619 54.840 -0.296 0.000 0.831 143 L CB 1.885 43.481 42.059 -0.771 0.000 1.253 143 L HN 0.413 nan 8.230 nan 0.000 0.406 144 I N 2.869 123.425 120.570 -0.024 0.000 2.647 144 I HA 0.677 4.847 4.170 0.000 0.000 0.295 144 I C -0.396 175.817 176.117 0.160 0.000 1.078 144 I CA -0.531 60.807 61.300 0.064 0.000 1.048 144 I CB 2.075 40.001 38.000 -0.123 0.000 1.239 144 I HN 0.586 nan 8.210 nan 0.000 0.421 145 R N 3.886 124.510 120.500 0.206 0.000 2.854 145 R HA 0.935 5.276 4.340 0.000 0.000 0.271 145 R C -0.678 175.699 176.300 0.127 0.000 0.994 145 R CA -0.951 55.221 56.100 0.119 0.000 0.945 145 R CB 1.673 31.987 30.300 0.023 0.000 1.194 145 R HN 0.597 nan 8.270 nan 0.000 0.476 146 R N 0.000 120.587 120.500 0.144 0.000 2.786 146 R HA 0.000 4.340 4.340 0.000 0.000 0.208 146 R CA 0.000 56.230 56.100 0.216 0.000 0.921 146 R CB 0.000 30.381 30.300 0.134 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535