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 3jud_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALVFVYGTL KRGQPNHRVL RDGAHGSAAF RARGRTLEPY PLVIAGEHNI DATA SEQUENCE PWLLHLPGSG RLVEGEVYAV DERMLRFLDD FQSCPALYQR TVLRVQLLEX DATA SEQUENCE XXXXXEEPPA PTAVQCFVYS RATFPPEWAQ LPHHDSYDSE GPHGLRYNPR DATA SEQUENCE E 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 0.000 176.372 176.300 0.120 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 A N 0.967 123.874 122.820 0.145 0.000 2.599 2 A HA 0.975 5.281 4.320 -0.024 0.000 0.290 2 A C -1.645 176.035 177.584 0.159 0.000 1.101 2 A CA -0.666 51.491 52.037 0.199 0.000 0.674 2 A CB 1.054 20.311 19.000 0.429 0.000 1.277 2 A HN 1.948 nan 8.150 nan 0.000 0.419 3 L N 0.686 121.980 121.223 0.118 0.000 2.322 3 L HA 0.737 5.063 4.340 -0.024 0.000 0.279 3 L C -0.543 176.440 176.870 0.188 0.000 1.036 3 L CA -0.959 53.946 54.840 0.107 0.000 0.807 3 L CB 1.561 43.633 42.059 0.023 0.000 1.226 3 L HN 0.501 nan 8.230 nan 0.000 0.433 4 V N 3.514 123.562 119.914 0.224 0.000 2.656 4 V HA 0.433 4.539 4.120 -0.024 0.000 0.307 4 V C -1.205 175.066 176.094 0.296 0.000 1.051 4 V CA -0.536 61.920 62.300 0.260 0.000 0.893 4 V CB 2.046 34.013 31.823 0.240 0.000 0.999 4 V HN 0.514 nan 8.190 nan 0.000 0.426 5 F N 7.926 127.952 119.950 0.128 0.000 2.404 5 F HA 0.658 5.160 4.527 -0.042 0.000 0.358 5 F C -0.103 175.800 175.800 0.171 0.000 1.120 5 F CA -0.439 57.643 58.000 0.137 0.000 1.144 5 F CB 1.330 40.387 39.000 0.094 0.000 1.133 5 F HN 0.464 nan 8.300 nan 0.000 0.495 6 V N 5.704 125.436 119.914 -0.302 0.000 2.513 6 V HA 0.437 4.543 4.120 -0.024 0.000 0.299 6 V C -0.693 175.073 176.094 -0.548 0.000 1.035 6 V CA -0.452 61.635 62.300 -0.355 0.000 0.889 6 V CB 1.151 32.868 31.823 -0.176 0.000 0.988 6 V HN 0.848 nan 8.190 nan 0.000 0.440 7 Y N 2.935 123.023 120.300 -0.353 0.000 2.499 7 Y HA 0.834 5.409 4.550 0.042 0.000 0.253 7 Y C 0.963 176.805 175.900 -0.097 0.000 1.105 7 Y CA 0.046 57.991 58.100 -0.259 0.000 1.240 7 Y CB -0.152 38.211 38.460 -0.162 0.000 1.289 7 Y HN 0.781 nan 8.280 nan 0.000 0.534 8 G N 0.743 109.221 108.800 -0.536 0.000 3.414 8 G HA2 0.227 4.173 3.960 -0.024 0.000 0.189 8 G HA3 0.227 4.173 3.960 -0.024 0.000 0.189 8 G C 0.768 175.517 174.900 -0.253 0.000 1.329 8 G CA 0.153 44.958 45.100 -0.493 0.000 0.851 8 G HN 0.182 nan 8.290 nan 0.000 0.671 9 T N -0.469 113.852 114.554 -0.388 0.000 3.113 9 T HA 0.102 4.438 4.350 -0.024 0.000 0.263 9 T C 2.077 176.671 174.700 -0.177 0.000 1.143 9 T CA 0.721 62.678 62.100 -0.239 0.000 1.090 9 T CB -0.157 68.408 68.868 -0.505 0.000 0.922 9 T HN 0.129 nan 8.240 nan 0.000 0.521 10 L N -0.454 120.636 121.223 -0.220 0.000 2.509 10 L HA 0.265 4.591 4.340 -0.024 0.000 0.222 10 L C 1.283 178.152 176.870 -0.001 0.000 1.123 10 L CA 0.044 54.774 54.840 -0.183 0.000 0.856 10 L CB -0.190 41.686 42.059 -0.304 0.000 0.985 10 L HN 0.130 nan 8.230 nan 0.000 0.456 11 K N 1.079 121.477 120.400 -0.002 0.000 2.336 11 K HA 0.107 4.412 4.320 -0.024 0.000 0.262 11 K C 0.105 176.675 176.600 -0.050 0.000 0.992 11 K CA -0.311 56.015 56.287 0.064 0.000 0.927 11 K CB 0.364 32.882 32.500 0.029 0.000 0.956 11 K HN 0.073 nan 8.250 nan 0.000 0.495 12 R N 0.204 120.556 120.500 -0.246 0.000 2.523 12 R HA -0.106 4.220 4.340 -0.024 0.000 0.281 12 R C 1.125 177.246 176.300 -0.298 0.000 0.969 12 R CA 1.224 56.958 56.100 -0.610 0.000 1.093 12 R CB -0.178 29.868 30.300 -0.423 0.000 0.917 12 R HN 1.012 nan 8.270 nan 0.000 0.408 13 G N 1.230 109.865 108.800 -0.274 0.000 2.199 13 G HA2 -0.246 3.699 3.960 -0.024 0.000 0.254 13 G HA3 -0.246 3.699 3.960 -0.024 0.000 0.254 13 G C 0.045 174.904 174.900 -0.069 0.000 0.982 13 G CA -0.127 44.894 45.100 -0.130 0.000 0.632 13 G HN 0.487 nan 8.290 nan 0.000 0.529 14 Q N -0.237 119.534 119.800 -0.048 0.000 2.193 14 Q HA 0.450 4.775 4.340 -0.024 0.000 0.246 14 Q C -1.618 174.392 176.000 0.017 0.000 0.959 14 Q CA -1.729 54.072 55.803 -0.002 0.000 0.904 14 Q CB 1.374 30.129 28.738 0.028 0.000 1.238 14 Q HN 0.090 nan 8.270 nan 0.000 0.469 15 P HA -0.045 nan 4.420 nan 0.000 0.222 15 P C 0.043 177.368 177.300 0.043 0.000 1.147 15 P CA 1.316 64.450 63.100 0.056 0.000 0.790 15 P CB 0.337 32.127 31.700 0.151 0.000 0.780 16 N N -2.587 116.095 118.700 -0.030 0.000 2.214 16 N HA -0.003 4.723 4.740 -0.024 0.000 0.214 16 N C 1.248 176.695 175.510 -0.105 0.000 1.132 16 N CA -0.126 52.902 53.050 -0.037 0.000 0.856 16 N CB -0.381 38.092 38.487 -0.023 0.000 1.020 16 N HN 0.128 nan 8.380 nan 0.000 0.509 17 H N 2.262 121.253 119.070 -0.132 0.000 2.422 17 H HA -0.084 4.457 4.556 -0.025 0.000 0.298 17 H C 2.204 177.439 175.328 -0.155 0.000 1.098 17 H CA 1.631 57.585 56.048 -0.157 0.000 1.315 17 H CB 0.256 29.958 29.762 -0.101 0.000 1.382 17 H HN 0.104 nan 8.280 nan 0.000 0.523 18 R N 1.147 121.561 120.500 -0.143 0.000 2.139 18 R HA -0.123 4.203 4.340 -0.024 0.000 0.243 18 R C 2.129 178.283 176.300 -0.243 0.000 1.145 18 R CA 1.682 57.681 56.100 -0.170 0.000 0.976 18 R CB -2.193 28.069 30.300 -0.065 0.000 0.866 18 R HN 0.487 nan 8.270 nan 0.000 0.449 19 V N -1.052 118.703 119.914 -0.265 0.000 2.759 19 V HA 0.000 4.106 4.120 -0.024 0.000 0.256 19 V C 2.295 178.219 176.094 -0.282 0.000 1.080 19 V CA 1.142 63.303 62.300 -0.231 0.000 1.101 19 V CB -0.571 31.067 31.823 -0.308 0.000 0.698 19 V HN 0.172 nan 8.190 nan 0.000 0.477 20 L N -0.408 120.561 121.223 -0.422 0.000 2.291 20 L HA 0.088 4.414 4.340 -0.024 0.000 0.214 20 L C 2.708 179.390 176.870 -0.313 0.000 1.120 20 L CA 1.014 55.601 54.840 -0.422 0.000 0.799 20 L CB -0.369 41.295 42.059 -0.659 0.000 0.925 20 L HN 0.290 nan 8.230 nan 0.000 0.446 21 R N -0.930 119.385 120.500 -0.308 0.000 2.397 21 R HA 0.096 4.422 4.340 -0.024 0.000 0.241 21 R C 0.017 176.189 176.300 -0.214 0.000 0.914 21 R CA -0.026 55.947 56.100 -0.213 0.000 1.071 21 R CB 0.088 30.283 30.300 -0.175 0.000 1.116 21 R HN 0.089 nan 8.270 nan 0.000 0.524 22 D N 0.965 121.187 120.400 -0.297 0.000 2.374 22 D HA 0.064 4.690 4.640 -0.024 0.000 0.240 22 D C 1.115 177.152 176.300 -0.438 0.000 1.229 22 D CA -0.055 53.693 54.000 -0.421 0.000 0.895 22 D CB 1.067 41.473 40.800 -0.657 0.000 1.046 22 D HN 0.197 nan 8.370 nan 0.000 0.498 23 G N 2.978 111.611 108.800 -0.278 0.000 2.535 23 G HA2 -0.187 3.759 3.960 -0.024 0.000 0.218 23 G HA3 -0.187 3.759 3.960 -0.024 0.000 0.218 23 G C 1.373 176.146 174.900 -0.212 0.000 1.122 23 G CA 0.661 45.643 45.100 -0.197 0.000 0.769 23 G HN 0.587 nan 8.290 nan 0.000 0.549 24 A N 0.230 122.859 122.820 -0.318 0.000 2.125 24 A HA -0.013 4.293 4.320 -0.024 0.000 0.219 24 A C 1.805 179.271 177.584 -0.197 0.000 1.156 24 A CA 1.272 53.155 52.037 -0.256 0.000 0.671 24 A CB -0.525 18.304 19.000 -0.284 0.000 0.794 24 A HN 0.634 nan 8.150 nan 0.000 0.459 25 H N -1.549 117.352 119.070 -0.282 0.000 2.551 25 H HA 0.404 4.946 4.556 -0.023 0.000 0.271 25 H C 1.353 176.576 175.328 -0.175 0.000 0.984 25 H CA -0.272 55.556 56.048 -0.366 0.000 1.164 25 H CB 0.277 29.483 29.762 -0.926 0.000 1.437 25 H HN 0.678 nan 8.280 nan 0.000 0.550 26 G N 1.020 109.796 108.800 -0.040 0.000 2.482 26 G HA2 -0.216 3.730 3.960 -0.024 0.000 0.214 26 G HA3 -0.216 3.730 3.960 -0.024 0.000 0.214 26 G C -0.517 174.361 174.900 -0.037 0.000 1.271 26 G CA -0.367 44.721 45.100 -0.019 0.000 0.944 26 G HN 0.526 nan 8.290 nan 0.000 0.568 27 S N -0.824 114.870 115.700 -0.010 0.000 2.542 27 S HA 0.990 5.446 4.470 -0.024 0.000 0.293 27 S C -0.268 174.343 174.600 0.018 0.000 1.089 27 S CA 0.529 58.726 58.200 -0.004 0.000 0.961 27 S CB 2.095 65.303 63.200 0.013 0.000 1.062 27 S HN 2.521 nan 8.310 nan 0.000 0.483 28 A N 0.969 123.807 122.820 0.029 0.000 2.408 28 A HA 0.877 5.182 4.320 -0.024 0.000 0.295 28 A C -0.544 177.156 177.584 0.194 0.000 1.040 28 A CA -0.528 51.566 52.037 0.094 0.000 0.707 28 A CB 1.151 20.142 19.000 -0.015 0.000 1.235 28 A HN 1.766 nan 8.150 nan 0.000 0.418 29 A N 1.788 124.760 122.820 0.253 0.000 2.330 29 A HA 0.679 4.984 4.320 -0.024 0.000 0.313 29 A C -0.657 177.053 177.584 0.211 0.000 1.124 29 A CA -0.527 51.647 52.037 0.228 0.000 0.774 29 A CB 0.456 19.526 19.000 0.115 0.000 1.198 29 A HN 1.512 nan 8.150 nan 0.000 0.465 30 F N 2.685 122.645 119.950 0.016 0.000 2.578 30 F HA 0.301 4.812 4.527 -0.026 0.000 0.376 30 F C 1.244 176.920 175.800 -0.206 0.000 1.085 30 F CA 0.590 58.373 58.000 -0.362 0.000 1.260 30 F CB 0.709 39.568 39.000 -0.235 0.000 1.095 30 F HN 0.795 nan 8.300 nan 0.000 0.573 31 R N 3.721 123.625 120.500 -0.993 0.000 2.119 31 R HA 0.612 4.938 4.340 -0.024 0.000 0.202 31 R C -0.740 175.060 176.300 -0.833 0.000 1.114 31 R CA 0.628 56.347 56.100 -0.635 0.000 1.089 31 R CB 0.359 30.447 30.300 -0.353 0.000 1.000 31 R HN 0.734 nan 8.270 nan 0.000 0.487 32 A N 0.247 122.338 122.820 -1.215 0.000 2.597 32 A HA 0.483 4.789 4.320 -0.024 0.000 0.292 32 A C -1.472 175.873 177.584 -0.398 0.000 1.057 32 A CA -0.836 50.831 52.037 -0.618 0.000 0.674 32 A CB 1.024 19.871 19.000 -0.255 0.000 1.278 32 A HN 0.247 nan 8.150 nan 0.000 0.416 33 R N -0.075 120.452 120.500 0.044 0.000 2.490 33 R HA 0.580 4.906 4.340 -0.024 0.000 0.278 33 R C 0.437 176.806 176.300 0.116 0.000 1.069 33 R CA 0.443 56.632 56.100 0.148 0.000 1.080 33 R CB 1.424 31.837 30.300 0.187 0.000 1.030 33 R HN 1.003 nan 8.270 nan 0.000 0.491 34 G N 0.637 109.567 108.800 0.217 0.000 2.694 34 G HA2 0.572 4.518 3.960 -0.024 0.000 0.290 34 G HA3 0.572 4.518 3.960 -0.024 0.000 0.290 34 G C -1.539 173.537 174.900 0.293 0.000 1.386 34 G CA -0.693 44.542 45.100 0.225 0.000 0.872 34 G HN 0.460 nan 8.290 nan 0.000 0.475 35 R N -0.146 120.427 120.500 0.121 0.000 2.621 35 R HA 0.552 4.878 4.340 -0.024 0.000 0.284 35 R C 0.247 176.496 176.300 -0.086 0.000 0.998 35 R CA -0.463 55.695 56.100 0.096 0.000 0.895 35 R CB 1.605 31.958 30.300 0.089 0.000 1.195 35 R HN 0.807 nan 8.270 nan 0.000 0.450 36 T N 1.391 115.871 114.554 -0.123 0.000 2.937 36 T HA 0.080 4.416 4.350 -0.024 0.000 0.316 36 T C 1.484 176.151 174.700 -0.055 0.000 1.079 36 T CA -0.365 61.631 62.100 -0.174 0.000 1.131 36 T CB 0.592 69.426 68.868 -0.058 0.000 1.000 36 T HN 0.589 nan 8.240 nan 0.000 0.549 37 L N 0.235 121.422 121.223 -0.059 0.000 2.179 37 L HA 0.131 4.456 4.340 -0.024 0.000 0.208 37 L C 1.195 178.058 176.870 -0.012 0.000 1.096 37 L CA 0.881 55.702 54.840 -0.031 0.000 0.779 37 L CB -0.131 41.903 42.059 -0.041 0.000 0.922 37 L HN 0.685 nan 8.230 nan 0.000 0.443 38 E N 0.198 120.404 120.200 0.010 0.000 2.207 38 E HA 0.369 4.705 4.350 -0.024 0.000 0.270 38 E C -2.376 174.224 176.600 -0.001 0.000 0.927 38 E CA -2.594 53.784 56.400 -0.037 0.000 0.799 38 E CB 0.998 30.618 29.700 -0.134 0.000 1.172 38 E HN -0.134 nan 8.360 nan 0.000 0.404 39 P HA 0.277 nan 4.420 nan 0.000 0.278 39 P C -1.064 176.145 177.300 -0.152 0.000 1.238 39 P CA -0.136 62.950 63.100 -0.024 0.000 0.794 39 P CB 0.566 32.241 31.700 -0.042 0.000 0.955 40 Y N 0.686 120.922 120.300 -0.107 0.000 2.553 40 Y HA 0.412 4.858 4.550 -0.172 0.000 0.347 40 Y C -2.171 173.603 175.900 -0.210 0.000 1.019 40 Y CA -2.774 55.237 58.100 -0.148 0.000 1.032 40 Y CB 2.292 40.666 38.460 -0.144 0.000 1.284 40 Y HN 0.205 nan 8.280 nan 0.000 0.466 41 P HA 0.161 nan 4.420 nan 0.000 0.287 41 P C -1.243 175.991 177.300 -0.109 0.000 1.294 41 P CA -0.138 62.739 63.100 -0.372 0.000 0.776 41 P CB 0.787 32.222 31.700 -0.441 0.000 0.889 42 L N 6.730 127.938 121.223 -0.026 0.000 2.298 42 L HA 0.560 4.886 4.340 -0.024 0.000 0.284 42 L C -0.692 176.302 176.870 0.208 0.000 1.013 42 L CA -0.648 54.221 54.840 0.048 0.000 0.824 42 L CB 1.041 43.124 42.059 0.040 0.000 1.221 42 L HN 0.205 nan 8.230 nan 0.000 0.418 43 V N 2.891 122.905 119.914 0.168 0.000 2.914 43 V HA 0.638 4.743 4.120 -0.024 0.000 0.314 43 V C -0.187 175.945 176.094 0.063 0.000 1.084 43 V CA -0.833 61.580 62.300 0.188 0.000 0.963 43 V CB 1.952 33.849 31.823 0.124 0.000 1.025 43 V HN 0.621 nan 8.190 nan 0.000 0.432 44 I N 3.515 124.078 120.570 -0.012 0.000 2.315 44 I HA 0.794 4.950 4.170 -0.024 0.000 0.291 44 I C 0.401 176.433 176.117 -0.141 0.000 1.006 44 I CA -0.083 61.154 61.300 -0.105 0.000 1.265 44 I CB 1.174 39.069 38.000 -0.176 0.000 1.387 44 I HN 1.063 nan 8.210 nan 0.000 0.475 45 A N 4.650 127.382 122.820 -0.147 0.000 2.606 45 A HA 0.905 5.210 4.320 -0.024 0.000 0.293 45 A C -0.202 177.289 177.584 -0.156 0.000 1.082 45 A CA -0.066 51.667 52.037 -0.506 0.000 0.685 45 A CB 1.493 19.410 19.000 -1.805 0.000 1.284 45 A HN 1.108 nan 8.150 nan 0.000 0.408 46 G N -0.001 108.721 108.800 -0.129 0.000 2.756 46 G HA2 -0.069 3.877 3.960 -0.024 0.000 0.678 46 G HA3 -0.069 3.877 3.960 -0.024 0.000 0.678 46 G C 0.422 175.355 174.900 0.054 0.000 1.349 46 G CA 0.436 45.614 45.100 0.129 0.000 0.847 46 G HN 1.077 nan 8.290 nan 0.000 0.548 47 E N -0.849 119.338 120.200 -0.021 0.000 2.160 47 E HA -0.181 4.155 4.350 -0.024 0.000 0.195 47 E C 1.609 178.078 176.600 -0.220 0.000 0.991 47 E CA 1.359 57.653 56.400 -0.176 0.000 0.810 47 E CB -0.078 29.420 29.700 -0.336 0.000 0.742 47 E HN 0.577 nan 8.360 nan 0.000 0.466 48 H N -0.263 118.840 119.070 0.055 0.000 2.539 48 H HA 0.115 4.655 4.556 -0.027 0.000 0.269 48 H C 0.180 175.524 175.328 0.027 0.000 0.980 48 H CA 0.208 56.247 56.048 -0.016 0.000 1.152 48 H CB 0.340 30.089 29.762 -0.021 0.000 1.407 48 H HN 0.124 nan 8.280 nan 0.000 0.564 49 N N 0.827 119.605 118.700 0.130 0.000 2.727 49 N HA -0.185 4.540 4.740 -0.024 0.000 0.249 49 N C -0.193 175.389 175.510 0.119 0.000 1.048 49 N CA 0.438 53.553 53.050 0.108 0.000 0.714 49 N CB -1.848 36.713 38.487 0.124 0.000 0.959 49 N HN 0.427 nan 8.380 nan 0.000 0.544 50 I N 1.393 121.984 120.570 0.034 0.000 2.634 50 I HA 0.117 4.273 4.170 -0.024 0.000 0.284 50 I C -1.601 174.123 176.117 -0.654 0.000 1.124 50 I CA -1.359 59.745 61.300 -0.326 0.000 1.417 50 I CB 0.695 38.347 38.000 -0.581 0.000 1.396 50 I HN -0.085 nan 8.210 nan 0.000 0.571 51 P HA 0.139 nan 4.420 nan 0.000 0.292 51 P C -1.739 175.302 177.300 -0.431 0.000 1.287 51 P CA -0.399 62.330 63.100 -0.618 0.000 0.800 51 P CB 0.377 31.500 31.700 -0.962 0.000 0.945 52 W N 3.416 124.751 121.300 0.059 0.000 2.538 52 W HA 0.411 5.029 4.660 -0.069 0.000 0.322 52 W C -0.354 176.200 176.519 0.058 0.000 1.028 52 W CA -0.839 56.603 57.345 0.163 0.000 1.228 52 W CB 1.371 30.872 29.460 0.068 0.000 1.356 52 W HN 0.169 nan 8.180 nan 0.000 0.452 53 L N 5.324 126.688 121.223 0.235 0.000 2.454 53 L HA 0.310 4.636 4.340 -0.024 0.000 0.284 53 L C -0.141 176.807 176.870 0.131 0.000 1.139 53 L CA 0.098 54.883 54.840 -0.092 0.000 0.911 53 L CB -0.422 41.300 42.059 -0.561 0.000 1.262 53 L HN 0.326 nan 8.230 nan 0.000 0.453 54 L N 4.270 125.537 121.223 0.073 0.000 2.416 54 L HA 0.070 4.396 4.340 -0.024 0.000 0.272 54 L C 0.351 177.362 176.870 0.235 0.000 1.161 54 L CA -0.300 54.556 54.840 0.028 0.000 0.845 54 L CB 0.216 42.072 42.059 -0.337 0.000 1.119 54 L HN 0.565 nan 8.230 nan 0.000 0.464 55 H N 4.444 123.692 119.070 0.296 0.000 2.970 55 H HA 0.315 4.865 4.556 -0.009 0.000 0.226 55 H C -0.374 175.098 175.328 0.239 0.000 1.909 55 H CA 0.065 56.316 56.048 0.337 0.000 1.388 55 H CB -0.319 29.619 29.762 0.294 0.000 1.773 55 H HN 0.385 nan 8.280 nan 0.000 0.559 56 L N 4.769 126.015 121.223 0.038 0.000 2.732 56 L HA 0.299 4.625 4.340 -0.024 0.000 0.246 56 L C -2.321 174.357 176.870 -0.320 0.000 1.407 56 L CA -1.884 52.928 54.840 -0.047 0.000 0.861 56 L CB 0.818 42.906 42.059 0.049 0.000 1.161 56 L HN 0.422 nan 8.230 nan 0.000 0.510 57 P HA 0.073 nan 4.420 nan 0.000 0.266 57 P C 0.912 177.955 177.300 -0.429 0.000 1.195 57 P CA 0.979 63.538 63.100 -0.903 0.000 0.768 57 P CB 1.276 32.460 31.700 -0.860 0.000 0.838 58 G N 1.118 109.698 108.800 -0.367 0.000 2.176 58 G HA2 -0.156 3.790 3.960 -0.024 0.000 0.232 58 G HA3 -0.156 3.790 3.960 -0.024 0.000 0.232 58 G C 0.076 174.898 174.900 -0.131 0.000 0.986 58 G CA 0.247 45.231 45.100 -0.193 0.000 0.643 58 G HN 0.955 nan 8.290 nan 0.000 0.522 59 S N -1.409 114.199 115.700 -0.153 0.000 2.651 59 S HA 0.993 5.448 4.470 -0.024 0.000 0.279 59 S C 0.924 175.450 174.600 -0.125 0.000 1.148 59 S CA 0.594 58.742 58.200 -0.087 0.000 0.837 59 S CB 2.153 65.323 63.200 -0.049 0.000 1.138 59 S HN 2.320 nan 8.310 nan 0.000 0.478 60 G N 1.385 110.120 108.800 -0.110 0.000 2.509 60 G HA2 -0.110 3.836 3.960 -0.024 0.000 0.256 60 G HA3 -0.110 3.836 3.960 -0.024 0.000 0.256 60 G C -0.679 174.218 174.900 -0.005 0.000 1.152 60 G CA -0.033 44.932 45.100 -0.225 0.000 0.951 60 G HN 0.996 nan 8.290 nan 0.000 0.559 61 R N -1.089 119.415 120.500 0.007 0.000 2.836 61 R HA 0.647 4.972 4.340 -0.024 0.000 0.269 61 R C -0.297 176.047 176.300 0.072 0.000 1.010 61 R CA -1.067 55.069 56.100 0.060 0.000 0.930 61 R CB 1.364 31.722 30.300 0.095 0.000 1.218 61 R HN 0.467 nan 8.270 nan 0.000 0.473 62 L N 1.569 122.837 121.223 0.075 0.000 2.416 62 L HA 0.245 4.571 4.340 -0.024 0.000 0.272 62 L C -0.264 176.679 176.870 0.123 0.000 1.161 62 L CA -0.385 54.510 54.840 0.091 0.000 0.845 62 L CB 0.705 42.805 42.059 0.068 0.000 1.119 62 L HN 0.222 nan 8.230 nan 0.000 0.464 63 V N 3.166 123.172 119.914 0.153 0.000 2.435 63 V HA 0.246 4.352 4.120 -0.024 0.000 0.290 63 V C 0.132 176.415 176.094 0.315 0.000 1.030 63 V CA -0.854 61.571 62.300 0.209 0.000 0.881 63 V CB 1.711 33.640 31.823 0.176 0.000 0.983 63 V HN 0.649 nan 8.190 nan 0.000 0.445 64 E N 3.002 123.375 120.200 0.288 0.000 2.313 64 E HA 0.693 5.029 4.350 -0.024 0.000 0.272 64 E C 0.287 177.065 176.600 0.297 0.000 1.038 64 E CA -0.056 56.527 56.400 0.306 0.000 0.863 64 E CB 2.246 32.063 29.700 0.195 0.000 1.060 64 E HN 0.881 nan 8.360 nan 0.000 0.402 65 G N 1.317 110.276 108.800 0.265 0.000 2.570 65 G HA2 0.369 4.315 3.960 -0.024 0.000 0.310 65 G HA3 0.369 4.315 3.960 -0.024 0.000 0.310 65 G C -1.373 173.534 174.900 0.012 0.000 1.266 65 G CA -0.676 44.345 45.100 -0.132 0.000 0.825 65 G HN 0.363 nan 8.290 nan 0.000 0.483 66 E N -0.840 119.286 120.200 -0.125 0.000 2.272 66 E HA 0.534 4.870 4.350 -0.024 0.000 0.269 66 E C -1.157 175.464 176.600 0.035 0.000 0.877 66 E CA -0.747 55.698 56.400 0.075 0.000 0.755 66 E CB 3.121 32.988 29.700 0.279 0.000 1.192 66 E HN 0.254 nan 8.360 nan 0.000 0.422 67 V N 3.385 123.233 119.914 -0.111 0.000 2.383 67 V HA 0.294 4.399 4.120 -0.024 0.000 0.275 67 V C -0.975 174.894 176.094 -0.374 0.000 1.036 67 V CA -0.450 61.803 62.300 -0.078 0.000 0.889 67 V CB -0.015 31.765 31.823 -0.071 0.000 0.985 67 V HN 0.575 nan 8.190 nan 0.000 0.459 68 Y N 2.171 122.463 120.300 -0.013 0.000 2.429 68 Y HA 0.693 5.227 4.550 -0.027 0.000 0.342 68 Y C 0.446 176.355 175.900 0.015 0.000 1.004 68 Y CA -0.744 57.356 58.100 0.001 0.000 1.075 68 Y CB 1.940 40.433 38.460 0.055 0.000 1.214 68 Y HN 0.670 nan 8.280 nan 0.000 0.455 69 A N 3.063 125.955 122.820 0.121 0.000 2.276 69 A HA 0.636 4.942 4.320 -0.024 0.000 0.300 69 A C -0.559 177.104 177.584 0.132 0.000 1.235 69 A CA -0.488 51.609 52.037 0.101 0.000 0.867 69 A CB -0.267 18.761 19.000 0.046 0.000 1.137 69 A HN 0.694 nan 8.150 nan 0.000 0.527 70 V N 1.248 121.239 119.914 0.127 0.000 2.864 70 V HA 0.742 4.847 4.120 -0.024 0.000 0.314 70 V C -0.314 175.833 176.094 0.088 0.000 1.073 70 V CA -0.897 61.467 62.300 0.107 0.000 0.956 70 V CB 1.796 33.687 31.823 0.114 0.000 1.023 70 V HN 0.900 nan 8.190 nan 0.000 0.435 71 D N 2.040 122.480 120.400 0.067 0.000 2.451 71 D HA 0.223 4.849 4.640 -0.024 0.000 0.259 71 D C 0.701 177.037 176.300 0.061 0.000 1.201 71 D CA -0.326 53.708 54.000 0.058 0.000 1.028 71 D CB 0.890 41.715 40.800 0.042 0.000 1.095 71 D HN 0.547 nan 8.370 nan 0.000 0.539 72 E N -0.109 120.122 120.200 0.053 0.000 2.208 72 E HA -0.092 4.244 4.350 -0.024 0.000 0.193 72 E C 2.057 178.687 176.600 0.050 0.000 0.988 72 E CA 0.597 57.026 56.400 0.048 0.000 0.828 72 E CB -0.102 29.622 29.700 0.041 0.000 0.763 72 E HN 0.479 nan 8.360 nan 0.000 0.478 73 R N 0.158 120.689 120.500 0.051 0.000 2.073 73 R HA -0.099 4.227 4.340 -0.024 0.000 0.234 73 R C 2.364 178.720 176.300 0.092 0.000 1.134 73 R CA 1.682 57.820 56.100 0.063 0.000 0.952 73 R CB -0.319 30.009 30.300 0.047 0.000 0.850 73 R HN 0.091 nan 8.270 nan 0.000 0.433 74 M N 0.584 120.230 119.600 0.077 0.000 2.132 74 M HA -0.088 4.378 4.480 -0.024 0.000 0.263 74 M C 1.887 178.261 176.300 0.123 0.000 1.065 74 M CA 1.462 56.819 55.300 0.095 0.000 1.122 74 M CB -0.257 32.370 32.600 0.046 0.000 1.365 74 M HN 0.106 nan 8.290 nan 0.000 0.411 75 L N 0.150 121.426 121.223 0.088 0.000 2.046 75 L HA -0.139 4.187 4.340 -0.024 0.000 0.208 75 L C 2.342 179.246 176.870 0.056 0.000 1.077 75 L CA 1.899 56.781 54.840 0.070 0.000 0.747 75 L CB -0.644 41.428 42.059 0.021 0.000 0.896 75 L HN 0.313 nan 8.230 nan 0.000 0.432 76 R N -1.799 118.734 120.500 0.055 0.000 2.096 76 R HA -0.193 4.133 4.340 -0.024 0.000 0.235 76 R C 2.264 178.581 176.300 0.029 0.000 1.127 76 R CA 1.706 57.828 56.100 0.036 0.000 0.968 76 R CB -0.638 29.688 30.300 0.044 0.000 0.861 76 R HN 0.371 nan 8.270 nan 0.000 0.440 77 F N 1.661 121.579 119.950 -0.052 0.000 2.075 77 F HA -0.182 4.331 4.527 -0.022 0.000 0.297 77 F C 1.909 177.643 175.800 -0.110 0.000 1.113 77 F CA 1.468 59.401 58.000 -0.112 0.000 1.218 77 F CB -0.292 38.593 39.000 -0.193 0.000 0.984 77 F HN -0.113 nan 8.300 nan 0.000 0.472 78 L N 0.055 121.226 121.223 -0.087 0.000 2.042 78 L HA -0.248 4.078 4.340 -0.024 0.000 0.210 78 L C 2.189 178.880 176.870 -0.298 0.000 1.076 78 L CA 1.506 56.219 54.840 -0.213 0.000 0.749 78 L CB -0.933 41.102 42.059 -0.040 0.000 0.893 78 L HN 0.108 nan 8.230 nan 0.000 0.432 79 D N 0.078 120.418 120.400 -0.100 0.000 2.116 79 D HA -0.198 4.428 4.640 -0.024 0.000 0.193 79 D C 1.827 178.042 176.300 -0.141 0.000 0.998 79 D CA 1.358 55.338 54.000 -0.032 0.000 0.836 79 D CB -0.203 40.617 40.800 0.033 0.000 0.951 79 D HN 0.301 nan 8.370 nan 0.000 0.449 80 D N -0.722 119.550 120.400 -0.212 0.000 2.149 80 D HA -0.092 4.533 4.640 -0.024 0.000 0.201 80 D C 1.822 177.931 176.300 -0.318 0.000 0.972 80 D CA 0.146 54.005 54.000 -0.234 0.000 0.835 80 D CB -0.421 40.245 40.800 -0.222 0.000 0.966 80 D HN 0.180 nan 8.370 nan 0.000 0.476 81 F N 1.637 121.184 119.950 -0.672 0.000 2.161 81 F HA -0.181 4.330 4.527 -0.028 0.000 0.300 81 F C 1.865 177.426 175.800 -0.398 0.000 1.089 81 F CA 1.260 58.890 58.000 -0.617 0.000 1.282 81 F CB 0.180 38.710 39.000 -0.783 0.000 1.010 81 F HN -0.146 nan 8.300 nan 0.000 0.485 82 Q N -0.025 119.579 119.800 -0.327 0.000 2.320 82 Q HA 0.123 4.449 4.340 -0.024 0.000 0.201 82 Q C 0.664 176.665 176.000 0.002 0.000 0.910 82 Q CA 0.706 56.333 55.803 -0.292 0.000 0.946 82 Q CB 0.224 28.546 28.738 -0.692 0.000 1.062 82 Q HN 0.396 nan 8.270 nan 0.000 0.503 83 S N -0.001 115.657 115.700 -0.069 0.000 3.641 83 S HA -0.161 4.295 4.470 -0.024 0.000 0.346 83 S C 0.292 174.942 174.600 0.084 0.000 1.074 83 S CA 0.328 58.534 58.200 0.011 0.000 1.026 83 S CB -2.138 61.087 63.200 0.041 0.000 0.908 83 S HN 0.476 nan 8.310 nan 0.000 0.479 84 C N 2.517 121.865 119.300 0.079 0.000 2.605 84 C HA 0.388 4.834 4.460 -0.024 0.000 0.404 84 C C 0.223 175.252 174.990 0.066 0.000 1.284 84 C CA -0.874 58.219 59.018 0.124 0.000 2.199 84 C CB 0.213 28.046 27.740 0.155 0.000 2.647 84 C HN 0.501 nan 8.230 nan 0.000 0.604 85 P HA 0.150 nan 4.420 nan 0.000 0.262 85 P C 0.719 178.066 177.300 0.077 0.000 1.304 85 P CA 0.388 63.540 63.100 0.087 0.000 0.859 85 P CB 0.123 31.856 31.700 0.055 0.000 1.310 86 A N 0.109 122.966 122.820 0.061 0.000 1.930 86 A HA 0.036 4.342 4.320 -0.024 0.000 0.215 86 A C 2.059 179.667 177.584 0.040 0.000 1.176 86 A CA 0.987 53.044 52.037 0.035 0.000 0.632 86 A CB -0.768 18.244 19.000 0.020 0.000 0.819 86 A HN 0.171 nan 8.150 nan 0.000 0.445 87 L N -2.889 118.390 121.223 0.094 0.000 2.379 87 L HA 0.236 4.562 4.340 -0.024 0.000 0.190 87 L C 0.475 177.411 176.870 0.110 0.000 1.111 87 L CA 0.033 54.924 54.840 0.085 0.000 0.820 87 L CB -0.291 41.869 42.059 0.168 0.000 1.046 87 L HN 0.337 nan 8.230 nan 0.000 0.485 88 Y N -0.114 120.340 120.300 0.256 0.000 2.488 88 Y HA 0.433 4.961 4.550 -0.036 0.000 0.325 88 Y C -0.338 175.703 175.900 0.235 0.000 1.204 88 Y CA -0.782 57.500 58.100 0.303 0.000 1.229 88 Y CB 1.075 39.747 38.460 0.354 0.000 1.274 88 Y HN 0.025 nan 8.280 nan 0.000 0.493 89 Q N 0.577 120.635 119.800 0.431 0.000 2.365 89 Q HA 0.435 4.761 4.340 -0.024 0.000 0.269 89 Q C -1.021 175.133 176.000 0.256 0.000 1.061 89 Q CA -0.988 54.979 55.803 0.274 0.000 0.816 89 Q CB 2.017 30.848 28.738 0.155 0.000 1.325 89 Q HN 0.458 nan 8.270 nan 0.000 0.446 90 R N 1.253 121.825 120.500 0.120 0.000 2.210 90 R HA 0.443 4.769 4.340 -0.024 0.000 0.338 90 R C -0.583 175.734 176.300 0.027 0.000 1.062 90 R CA 0.188 56.226 56.100 -0.104 0.000 0.902 90 R CB 0.158 30.289 30.300 -0.282 0.000 1.050 90 R HN 0.873 nan 8.270 nan 0.000 0.461 91 T N -0.287 114.330 114.554 0.105 0.000 2.883 91 T HA 0.587 4.923 4.350 -0.024 0.000 0.284 91 T C -0.398 174.458 174.700 0.259 0.000 1.041 91 T CA -0.821 61.394 62.100 0.193 0.000 1.007 91 T CB 1.609 70.608 68.868 0.217 0.000 1.220 91 T HN 0.189 nan 8.240 nan 0.000 0.552 92 V N 1.808 121.840 119.914 0.198 0.000 2.628 92 V HA 0.813 4.919 4.120 -0.024 0.000 0.306 92 V C -0.185 175.947 176.094 0.064 0.000 1.045 92 V CA -0.865 61.479 62.300 0.073 0.000 0.905 92 V CB 1.099 32.926 31.823 0.008 0.000 0.997 92 V HN 1.074 nan 8.190 nan 0.000 0.436 93 L N 2.117 123.334 121.223 -0.010 0.000 2.600 93 L HA 0.789 5.115 4.340 -0.024 0.000 0.257 93 L C -1.154 175.665 176.870 -0.086 0.000 1.048 93 L CA -1.167 53.666 54.840 -0.012 0.000 0.869 93 L CB 2.612 44.671 42.059 -0.001 0.000 1.482 93 L HN 0.487 nan 8.230 nan 0.000 0.408 94 R N 1.137 121.588 120.500 -0.081 0.000 2.460 94 R HA 0.742 5.068 4.340 -0.024 0.000 0.303 94 R C -0.817 175.386 176.300 -0.161 0.000 0.968 94 R CA -0.745 55.290 56.100 -0.108 0.000 0.889 94 R CB 2.211 32.470 30.300 -0.069 0.000 1.123 94 R HN 0.626 nan 8.270 nan 0.000 0.455 95 V N -0.394 119.406 119.914 -0.191 0.000 2.769 95 V HA 0.415 4.521 4.120 -0.024 0.000 0.312 95 V C -0.583 175.434 176.094 -0.129 0.000 1.061 95 V CA -1.053 61.102 62.300 -0.241 0.000 0.931 95 V CB 1.892 33.458 31.823 -0.428 0.000 1.010 95 V HN 0.782 nan 8.190 nan 0.000 0.433 96 Q N 2.640 122.382 119.800 -0.096 0.000 2.286 96 Q HA 0.548 4.874 4.340 -0.024 0.000 0.257 96 Q C -1.009 174.977 176.000 -0.024 0.000 0.941 96 Q CA -0.540 55.236 55.803 -0.046 0.000 0.912 96 Q CB 1.306 30.029 28.738 -0.024 0.000 1.192 96 Q HN 0.853 nan 8.270 nan 0.000 0.410 97 L N 4.997 126.208 121.223 -0.020 0.000 2.331 97 L HA 0.282 4.607 4.340 -0.024 0.000 0.278 97 L C -0.458 176.418 176.870 0.010 0.000 1.106 97 L CA -0.324 54.512 54.840 -0.008 0.000 0.824 97 L CB 0.543 42.588 42.059 -0.023 0.000 1.142 97 L HN 0.524 nan 8.230 nan 0.000 0.443 98 L N 3.327 124.568 121.223 0.030 0.000 2.280 98 L HA 0.466 4.792 4.340 -0.024 0.000 0.287 98 L C 0.613 177.506 176.870 0.039 0.000 1.023 98 L CA -0.303 54.562 54.840 0.040 0.000 0.819 98 L CB 1.240 43.337 42.059 0.062 0.000 1.212 98 L HN 0.767 nan 8.230 nan 0.000 0.420 107 E N 1.984 122.183 120.200 -0.002 0.000 2.218 107 E HA 0.563 4.899 4.350 -0.024 0.000 0.263 107 E C -2.167 174.432 176.600 -0.003 0.000 0.879 107 E CA -1.613 54.786 56.400 -0.002 0.000 0.762 107 E CB 2.243 31.942 29.700 -0.002 0.000 1.166 107 E HN 0.404 nan 8.360 nan 0.000 0.415 108 P HA 0.261 nan 4.420 nan 0.000 0.274 108 P C -2.496 174.801 177.300 -0.004 0.000 1.231 108 P CA -1.171 61.926 63.100 -0.004 0.000 0.790 108 P CB 0.049 31.746 31.700 -0.005 0.000 0.951 109 P HA 0.194 nan 4.420 nan 0.000 0.274 109 P C -0.679 176.618 177.300 -0.006 0.000 1.256 109 P CA -0.436 62.661 63.100 -0.005 0.000 0.795 109 P CB 0.491 32.188 31.700 -0.004 0.000 1.038 110 A N 1.887 124.703 122.820 -0.006 0.000 2.440 110 A HA 0.395 4.701 4.320 -0.024 0.000 0.251 110 A C -1.844 175.733 177.584 -0.011 0.000 1.089 110 A CA -0.959 51.073 52.037 -0.008 0.000 0.779 110 A CB -1.665 17.331 19.000 -0.008 0.000 1.022 110 A HN 0.428 nan 8.150 nan 0.000 0.492 111 P HA 0.057 nan 4.420 nan 0.000 0.266 111 P C 0.723 178.012 177.300 -0.019 0.000 1.186 111 P CA 0.766 63.855 63.100 -0.018 0.000 0.767 111 P CB 0.451 32.138 31.700 -0.022 0.000 0.820 112 T N -1.738 112.804 114.554 -0.021 0.000 3.145 112 T HA 0.624 4.960 4.350 -0.024 0.000 0.281 112 T C 0.139 174.822 174.700 -0.028 0.000 1.003 112 T CA -0.205 61.883 62.100 -0.020 0.000 0.901 112 T CB 0.082 68.942 68.868 -0.014 0.000 1.112 112 T HN 0.487 nan 8.240 nan 0.000 0.535 113 A N 0.289 123.088 122.820 -0.035 0.000 2.556 113 A HA 0.890 5.196 4.320 -0.024 0.000 0.294 113 A C -1.474 176.078 177.584 -0.054 0.000 1.091 113 A CA -0.843 51.166 52.037 -0.048 0.000 0.704 113 A CB 2.232 21.204 19.000 -0.046 0.000 1.300 113 A HN 0.578 nan 8.150 nan 0.000 0.406 114 V N 0.665 120.538 119.914 -0.069 0.000 3.048 114 V HA 0.461 4.567 4.120 -0.024 0.000 0.303 114 V C -0.741 175.297 176.094 -0.094 0.000 1.214 114 V CA -0.479 61.777 62.300 -0.074 0.000 0.984 114 V CB 2.041 33.823 31.823 -0.067 0.000 1.054 114 V HN 1.096 nan 8.190 nan 0.000 0.430 115 Q N 3.446 123.184 119.800 -0.103 0.000 2.286 115 Q HA 0.539 4.865 4.340 -0.024 0.000 0.257 115 Q C -1.200 174.699 176.000 -0.168 0.000 0.941 115 Q CA -0.172 55.549 55.803 -0.137 0.000 0.912 115 Q CB 1.071 29.721 28.738 -0.146 0.000 1.192 115 Q HN 0.873 nan 8.270 nan 0.000 0.410 116 C N 3.340 122.531 119.300 -0.181 0.000 2.994 116 C HA 0.545 4.991 4.460 -0.024 0.000 0.304 116 C C -0.858 174.004 174.990 -0.214 0.000 1.273 116 C CA -1.001 57.926 59.018 -0.151 0.000 1.537 116 C CB 1.037 28.790 27.740 0.023 0.000 2.001 116 C HN 0.817 nan 8.230 nan 0.000 0.471 117 F N 1.037 120.990 119.950 0.006 0.000 2.406 117 F HA 0.634 5.143 4.527 -0.030 0.000 0.327 117 F C 0.578 176.355 175.800 -0.037 0.000 1.153 117 F CA -0.065 57.905 58.000 -0.050 0.000 1.218 117 F CB 0.622 39.555 39.000 -0.112 0.000 1.215 117 F HN 0.302 nan 8.300 nan 0.000 0.570 118 V N 1.989 121.973 119.914 0.117 0.000 3.147 118 V HA 0.437 4.542 4.120 -0.024 0.000 0.306 118 V C -1.813 174.209 176.094 -0.121 0.000 1.209 118 V CA -0.902 61.451 62.300 0.088 0.000 1.023 118 V CB 2.184 34.141 31.823 0.224 0.000 1.059 118 V HN 0.478 nan 8.190 nan 0.000 0.435 119 Y N 3.971 124.413 120.300 0.237 0.000 2.454 119 Y HA 0.631 5.161 4.550 -0.032 0.000 0.345 119 Y C 0.825 176.995 175.900 0.450 0.000 0.970 119 Y CA 0.000 58.220 58.100 0.199 0.000 1.204 119 Y CB 1.410 39.753 38.460 -0.194 0.000 1.122 119 Y HN 0.726 nan 8.280 nan 0.000 0.514 120 S N 3.579 119.613 115.700 0.556 0.000 2.739 120 S HA 0.775 5.231 4.470 -0.024 0.000 0.306 120 S C -0.759 174.184 174.600 0.572 0.000 1.115 120 S CA -1.204 57.316 58.200 0.535 0.000 0.985 120 S CB 2.396 65.866 63.200 0.450 0.000 1.133 120 S HN 0.671 nan 8.310 nan 0.000 0.541 121 R N -0.486 120.291 120.500 0.462 0.000 2.483 121 R HA 0.646 4.972 4.340 -0.024 0.000 0.303 121 R C 0.258 176.807 176.300 0.414 0.000 0.987 121 R CA -0.373 55.939 56.100 0.353 0.000 0.881 121 R CB 1.176 31.623 30.300 0.246 0.000 1.177 121 R HN 0.837 nan 8.270 nan 0.000 0.451 122 A N 2.741 125.737 122.820 0.292 0.000 2.030 122 A HA 0.168 4.474 4.320 -0.024 0.000 0.215 122 A C 0.154 177.767 177.584 0.049 0.000 1.164 122 A CA 0.769 52.951 52.037 0.241 0.000 0.697 122 A CB 0.436 19.477 19.000 0.069 0.000 0.827 122 A HN 0.586 nan 8.150 nan 0.000 0.457 123 T N 0.962 115.496 114.554 -0.034 0.000 2.809 123 T HA 0.610 4.945 4.350 -0.024 0.000 0.284 123 T C -0.941 173.563 174.700 -0.327 0.000 0.992 123 T CA -0.250 61.654 62.100 -0.326 0.000 0.957 123 T CB 0.698 69.434 68.868 -0.219 0.000 0.942 123 T HN 0.417 nan 8.240 nan 0.000 0.439 124 F N 0.570 120.310 119.950 -0.350 0.000 2.713 124 F HA 0.691 5.297 4.527 0.131 0.000 0.311 124 F C -3.229 172.197 175.800 -0.622 0.000 1.141 124 F CA -3.101 54.506 58.000 -0.655 0.000 0.939 124 F CB -0.306 38.347 39.000 -0.579 0.000 1.325 124 F HN 0.182 nan 8.300 nan 0.000 0.453 125 P HA 0.192 nan 4.420 nan 0.000 0.263 125 P C -2.177 175.042 177.300 -0.135 0.000 1.195 125 P CA -0.659 62.147 63.100 -0.490 0.000 0.762 125 P CB 0.449 31.745 31.700 -0.674 0.000 0.799 126 P HA -0.166 nan 4.420 nan 0.000 0.218 126 P C 1.255 178.684 177.300 0.214 0.000 1.148 126 P CA 1.156 64.310 63.100 0.091 0.000 0.822 126 P CB 0.079 31.781 31.700 0.004 0.000 0.784 127 E N -2.218 118.087 120.200 0.175 0.000 2.333 127 E HA -0.172 4.164 4.350 -0.024 0.000 0.198 127 E C 1.535 178.348 176.600 0.355 0.000 1.007 127 E CA 0.716 57.250 56.400 0.223 0.000 0.845 127 E CB -1.220 28.590 29.700 0.184 0.000 0.766 127 E HN 0.474 nan 8.360 nan 0.000 0.507 128 W N 0.677 122.045 121.300 0.113 0.000 2.364 128 W HA 0.016 4.630 4.660 -0.078 0.000 0.281 128 W C 2.662 179.201 176.519 0.033 0.000 1.219 128 W CA 0.456 57.829 57.345 0.047 0.000 1.220 128 W CB -1.147 28.289 29.460 -0.041 0.000 1.127 128 W HN 0.378 nan 8.180 nan 0.000 0.556 129 A N -0.451 122.549 122.820 0.299 0.000 2.070 129 A HA -0.171 4.134 4.320 -0.024 0.000 0.220 129 A C 1.858 179.620 177.584 0.297 0.000 1.159 129 A CA 1.197 53.375 52.037 0.236 0.000 0.656 129 A CB -0.321 18.837 19.000 0.263 0.000 0.800 129 A HN 0.252 nan 8.150 nan 0.000 0.453 130 Q N -0.620 119.305 119.800 0.209 0.000 2.319 130 Q HA 0.286 4.612 4.340 -0.024 0.000 0.202 130 Q C 0.269 176.289 176.000 0.033 0.000 0.896 130 Q CA -0.084 55.782 55.803 0.104 0.000 0.942 130 Q CB 0.047 28.835 28.738 0.083 0.000 1.083 130 Q HN 0.611 nan 8.270 nan 0.000 0.510 131 L N 1.887 123.163 121.223 0.088 0.000 2.473 131 L HA 0.062 4.388 4.340 -0.024 0.000 0.265 131 L C -1.889 174.973 176.870 -0.014 0.000 1.243 131 L CA -1.524 53.341 54.840 0.042 0.000 0.822 131 L CB -0.419 41.668 42.059 0.045 0.000 1.101 131 L HN -0.128 nan 8.230 nan 0.000 0.507 132 P HA 0.012 nan 4.420 nan 0.000 0.264 132 P C -1.176 176.120 177.300 -0.008 0.000 1.193 132 P CA 0.338 63.372 63.100 -0.110 0.000 0.763 132 P CB 0.183 31.818 31.700 -0.109 0.000 0.810 133 H N 1.852 120.867 119.070 -0.090 0.000 2.527 133 H HA 0.259 4.861 4.556 0.076 0.000 0.321 133 H C 0.443 175.682 175.328 -0.148 0.000 1.087 133 H CA -0.562 55.468 56.048 -0.031 0.000 1.337 133 H CB 0.636 30.403 29.762 0.008 0.000 1.440 133 H HN 0.512 nan 8.280 nan 0.000 0.490 134 H N 2.185 121.371 119.070 0.192 0.000 2.472 134 H HA -0.012 4.520 4.556 -0.041 0.000 0.338 134 H C 0.247 175.659 175.328 0.139 0.000 1.133 134 H CA -0.609 55.533 56.048 0.156 0.000 1.216 134 H CB 1.990 31.854 29.762 0.169 0.000 1.497 134 H HN 0.840 nan 8.280 nan 0.000 0.500 135 D N 0.674 121.205 120.400 0.219 0.000 2.277 135 D HA -0.060 4.566 4.640 -0.024 0.000 0.209 135 D C 0.452 176.877 176.300 0.208 0.000 0.970 135 D CA 0.227 54.336 54.000 0.182 0.000 0.874 135 D CB 0.454 41.333 40.800 0.132 0.000 0.982 135 D HN 0.203 nan 8.370 nan 0.000 0.504 136 S N -0.861 114.978 115.700 0.232 0.000 2.736 136 S HA 0.326 4.782 4.470 -0.024 0.000 0.285 136 S C -1.715 173.031 174.600 0.242 0.000 1.163 136 S CA -0.873 57.455 58.200 0.214 0.000 1.025 136 S CB 0.404 63.690 63.200 0.145 0.000 1.030 136 S HN 0.214 nan 8.310 nan 0.000 0.486 137 Y N 3.981 124.352 120.300 0.118 0.000 2.319 137 Y HA 0.582 5.121 4.550 -0.018 0.000 0.328 137 Y C -0.270 175.666 175.900 0.060 0.000 1.133 137 Y CA 0.074 58.203 58.100 0.048 0.000 1.265 137 Y CB 0.877 39.338 38.460 0.002 0.000 1.218 137 Y HN 0.649 nan 8.280 nan 0.000 0.508 138 D N 3.317 123.220 120.400 -0.828 0.000 2.890 138 D HA 0.110 4.736 4.640 -0.024 0.000 0.233 138 D C 0.297 176.115 176.300 -0.803 0.000 1.306 138 D CA -0.198 53.376 54.000 -0.710 0.000 0.929 138 D CB 2.172 42.818 40.800 -0.257 0.000 1.512 138 D HN 0.586 nan 8.370 nan 0.000 0.568 139 S N 2.640 117.914 115.700 -0.709 0.000 2.387 139 S HA -0.161 4.295 4.470 -0.024 0.000 0.230 139 S C 0.970 175.552 174.600 -0.029 0.000 1.035 139 S CA 1.215 59.325 58.200 -0.150 0.000 1.014 139 S CB 0.014 63.259 63.200 0.076 0.000 0.836 139 S HN 0.498 nan 8.310 nan 0.000 0.466 140 E N 1.221 121.352 120.200 -0.115 0.000 2.394 140 E HA 0.233 4.569 4.350 -0.024 0.000 0.191 140 E C 0.748 177.223 176.600 -0.209 0.000 1.044 140 E CA -0.017 56.313 56.400 -0.117 0.000 0.939 140 E CB 0.047 29.702 29.700 -0.075 0.000 1.089 140 E HN 0.541 nan 8.360 nan 0.000 0.456 141 G N 1.977 110.571 108.800 -0.343 0.000 2.588 141 G HA2 0.139 4.085 3.960 -0.024 0.000 0.278 141 G HA3 0.139 4.085 3.960 -0.024 0.000 0.278 141 G C -1.536 173.005 174.900 -0.598 0.000 1.307 141 G CA -0.826 44.028 45.100 -0.410 0.000 1.016 141 G HN -0.064 nan 8.290 nan 0.000 0.503 142 P HA -0.033 nan 4.420 nan 0.000 0.226 142 P C 1.051 178.235 177.300 -0.194 0.000 1.153 142 P CA 1.151 64.126 63.100 -0.208 0.000 0.777 142 P CB -0.094 31.561 31.700 -0.076 0.000 0.794 143 H N -1.520 117.581 119.070 0.052 0.000 2.457 143 H HA 0.149 4.696 4.556 -0.016 0.000 0.294 143 H C 1.636 176.991 175.328 0.046 0.000 1.064 143 H CA 0.977 57.066 56.048 0.067 0.000 1.330 143 H CB -1.293 28.549 29.762 0.134 0.000 1.395 143 H HN 0.167 nan 8.280 nan 0.000 0.541 144 G N 0.240 108.963 108.800 -0.129 0.000 2.184 144 G HA2 -0.294 3.652 3.960 -0.024 0.000 0.264 144 G HA3 -0.294 3.652 3.960 -0.024 0.000 0.264 144 G C 0.237 175.242 174.900 0.175 0.000 0.975 144 G CA 0.334 45.445 45.100 0.018 0.000 0.642 144 G HN 0.459 nan 8.290 nan 0.000 0.536 145 L N 1.732 123.232 121.223 0.463 0.000 2.423 145 L HA 0.323 4.649 4.340 -0.024 0.000 0.249 145 L C 1.247 178.279 176.870 0.270 0.000 1.276 145 L CA -0.616 54.403 54.840 0.299 0.000 1.199 145 L CB 0.031 42.204 42.059 0.191 0.000 1.407 145 L HN 0.148 nan 8.230 nan 0.000 0.410 146 R N 0.603 121.216 120.500 0.189 0.000 2.537 146 R HA 0.023 4.349 4.340 -0.024 0.000 0.280 146 R C -0.231 176.190 176.300 0.201 0.000 1.058 146 R CA -0.437 55.770 56.100 0.178 0.000 1.057 146 R CB 0.420 30.782 30.300 0.104 0.000 0.973 146 R HN 0.207 nan 8.270 nan 0.000 0.438 147 Y N 3.013 123.390 120.300 0.129 0.000 2.712 147 Y HA -0.064 4.471 4.550 -0.024 0.000 0.333 147 Y C -0.285 175.672 175.900 0.094 0.000 1.225 147 Y CA 0.339 58.510 58.100 0.117 0.000 1.499 147 Y CB 0.385 38.924 38.460 0.132 0.000 1.288 147 Y HN 0.502 nan 8.280 nan 0.000 0.575 148 N N 7.569 125.955 118.700 -0.523 0.000 2.572 148 N HA 0.258 4.984 4.740 -0.024 0.000 0.287 148 N C -2.741 172.497 175.510 -0.454 0.000 1.136 148 N CA -1.848 50.954 53.050 -0.413 0.000 0.900 148 N CB 2.119 40.535 38.487 -0.117 0.000 1.484 148 N HN 0.365 nan 8.380 nan 0.000 0.526 149 P HA 0.046 nan 4.420 nan 0.000 0.253 149 P C 0.863 178.083 177.300 -0.133 0.000 1.260 149 P CA 0.159 63.001 63.100 -0.430 0.000 0.800 149 P CB 0.226 31.740 31.700 -0.309 0.000 1.162 150 R N -0.011 120.480 120.500 -0.015 0.000 2.120 150 R HA 0.087 4.413 4.340 -0.024 0.000 0.234 150 R C 0.776 177.154 176.300 0.131 0.000 1.123 150 R CA 1.525 57.646 56.100 0.035 0.000 0.975 150 R CB -0.690 29.619 30.300 0.014 0.000 0.866 150 R HN 0.193 nan 8.270 nan 0.000 0.446 151 E N 0.000 120.380 120.200 0.299 0.000 2.725 151 E HA 0.000 4.336 4.350 -0.024 0.000 0.291 151 E CA 0.000 nan 56.400 nan 0.000 0.976 151 E CB 0.000 nan 29.700 nan 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440