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 2oz1_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEVAPGDVAI DGQGHVARPL TDAPGDPVEG RRLMTDRSVG NCIACHEVTE DATA SEQUENCE MADAQFPGTV GPSLDGVAAR YPEAMIRGIL VNSKNVFPET VMPAYYRVEG DATA SEQUENCE FNRPGIAFTS KPIEGEIRPL MTAGQIEDVV AYLMTLT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 E N 0.068 120.294 120.200 0.043 0.000 2.238 2 E HA 0.545 4.893 4.350 -0.003 0.000 0.267 2 E C -1.092 175.555 176.600 0.079 0.000 0.887 2 E CA -1.016 55.421 56.400 0.062 0.000 0.769 2 E CB 2.489 32.242 29.700 0.088 0.000 1.187 2 E HN 0.433 nan 8.360 nan 0.000 0.416 3 V N 2.220 122.190 119.914 0.094 0.000 2.455 3 V HA 0.277 4.396 4.120 -0.003 0.000 0.273 3 V C 0.383 176.608 176.094 0.218 0.000 1.045 3 V CA -0.467 61.905 62.300 0.120 0.000 0.976 3 V CB 0.672 32.556 31.823 0.103 0.000 0.993 3 V HN 0.756 nan 8.190 nan 0.000 0.475 4 A N 7.132 130.043 122.820 0.150 0.000 2.407 4 A HA 0.499 4.817 4.320 -0.003 0.000 0.248 4 A C -0.986 176.646 177.584 0.080 0.000 1.082 4 A CA -1.109 50.992 52.037 0.107 0.000 0.785 4 A CB 0.050 19.070 19.000 0.034 0.000 1.020 4 A HN 0.687 nan 8.150 nan 0.000 0.489 5 P HA -0.225 nan 4.420 nan 0.000 0.219 5 P C 1.539 178.821 177.300 -0.031 0.000 1.158 5 P CA 2.377 65.326 63.100 -0.253 0.000 0.895 5 P CB 0.055 31.471 31.700 -0.472 0.000 0.792 6 G N -1.532 107.246 108.800 -0.037 0.000 2.598 6 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.215 6 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.215 6 G C 0.849 175.759 174.900 0.016 0.000 1.131 6 G CA 0.492 45.586 45.100 -0.011 0.000 0.785 6 G HN 0.217 nan 8.290 nan 0.000 0.539 7 D N -0.214 120.209 120.400 0.039 0.000 2.398 7 D HA 0.130 4.769 4.640 -0.003 0.000 0.210 7 D C 0.742 177.080 176.300 0.064 0.000 1.094 7 D CA -0.139 53.889 54.000 0.046 0.000 0.839 7 D CB 0.989 41.817 40.800 0.046 0.000 0.963 7 D HN 0.016 nan 8.370 nan 0.000 0.506 8 V N 1.706 121.675 119.914 0.091 0.000 2.529 8 V HA 0.275 4.393 4.120 -0.003 0.000 0.292 8 V C 0.663 176.795 176.094 0.063 0.000 1.028 8 V CA -0.568 61.793 62.300 0.101 0.000 1.074 8 V CB 0.869 32.790 31.823 0.164 0.000 0.958 8 V HN 0.126 nan 8.190 nan 0.000 0.481 9 A N 7.281 130.130 122.820 0.049 0.000 2.269 9 A HA 0.703 5.022 4.320 -0.003 0.000 0.302 9 A C -0.406 177.199 177.584 0.035 0.000 1.266 9 A CA -0.330 51.727 52.037 0.034 0.000 0.894 9 A CB -0.140 18.875 19.000 0.024 0.000 1.147 9 A HN 0.767 nan 8.150 nan 0.000 0.537 10 I N 2.920 123.508 120.570 0.030 0.000 2.377 10 I HA 0.274 4.442 4.170 -0.003 0.000 0.293 10 I C 0.086 176.208 176.117 0.009 0.000 0.987 10 I CA -0.665 60.653 61.300 0.030 0.000 1.185 10 I CB 1.813 39.832 38.000 0.032 0.000 1.341 10 I HN 0.833 nan 8.210 nan 0.000 0.455 11 D N 4.265 124.667 120.400 0.002 0.000 2.478 11 D HA 0.136 4.774 4.640 -0.003 0.000 0.269 11 D C 1.408 177.670 176.300 -0.064 0.000 1.232 11 D CA -0.456 53.523 54.000 -0.035 0.000 1.059 11 D CB 0.516 41.285 40.800 -0.053 0.000 1.104 11 D HN 0.571 nan 8.370 nan 0.000 0.566 12 G N -1.468 107.279 108.800 -0.088 0.000 2.501 12 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.220 12 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.220 12 G C 1.157 175.982 174.900 -0.126 0.000 1.114 12 G CA 0.442 45.486 45.100 -0.093 0.000 0.757 12 G HN 0.494 nan 8.290 nan 0.000 0.559 13 Q N -0.893 118.782 119.800 -0.208 0.000 2.282 13 Q HA 0.241 4.579 4.340 -0.003 0.000 0.206 13 Q C 1.586 177.521 176.000 -0.108 0.000 0.878 13 Q CA 0.408 56.051 55.803 -0.266 0.000 0.944 13 Q CB 0.778 29.163 28.738 -0.588 0.000 1.100 13 Q HN 0.502 nan 8.270 nan 0.000 0.509 14 G N 1.222 110.008 108.800 -0.023 0.000 2.157 14 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.239 14 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.239 14 G C -0.256 174.753 174.900 0.181 0.000 0.982 14 G CA -0.117 45.022 45.100 0.065 0.000 0.650 14 G HN 0.347 nan 8.290 nan 0.000 0.527 15 H N -0.448 118.581 119.070 -0.068 0.000 2.582 15 H HA 0.565 5.119 4.556 -0.004 0.000 0.345 15 H C 0.213 175.524 175.328 -0.028 0.000 1.104 15 H CA -0.433 55.582 56.048 -0.055 0.000 1.390 15 H CB 1.581 31.307 29.762 -0.060 0.000 1.461 15 H HN 0.136 nan 8.280 nan 0.000 0.551 16 V N 2.723 122.686 119.914 0.080 0.000 2.304 16 V HA 0.282 4.400 4.120 -0.003 0.000 0.278 16 V C 1.125 177.237 176.094 0.030 0.000 1.018 16 V CA -0.293 62.035 62.300 0.046 0.000 0.814 16 V CB 0.753 32.593 31.823 0.029 0.000 1.021 16 V HN 1.004 nan 8.190 nan 0.000 0.440 17 A N 5.333 128.175 122.820 0.036 0.000 2.014 17 A HA 0.029 4.347 4.320 -0.003 0.000 0.218 17 A C 1.210 178.801 177.584 0.012 0.000 1.163 17 A CA 0.748 52.801 52.037 0.027 0.000 0.652 17 A CB -0.008 19.010 19.000 0.029 0.000 0.808 17 A HN 0.833 nan 8.150 nan 0.000 0.449 18 R N -0.282 120.224 120.500 0.010 0.000 2.532 18 R HA 0.591 4.929 4.340 -0.003 0.000 0.295 18 R C -3.183 173.112 176.300 -0.009 0.000 0.968 18 R CA -2.016 54.086 56.100 0.003 0.000 0.916 18 R CB 0.356 30.661 30.300 0.007 0.000 1.124 18 R HN -0.117 nan 8.270 nan 0.000 0.463 19 P HA -0.060 nan 4.420 nan 0.000 0.269 19 P C 0.164 177.439 177.300 -0.042 0.000 1.211 19 P CA -0.070 63.010 63.100 -0.033 0.000 0.781 19 P CB 0.512 32.197 31.700 -0.024 0.000 0.877 20 L N -0.919 120.253 121.223 -0.086 0.000 2.509 20 L HA 0.092 4.430 4.340 -0.003 0.000 0.222 20 L C 1.270 178.113 176.870 -0.046 0.000 1.123 20 L CA 0.892 55.666 54.840 -0.110 0.000 0.856 20 L CB -0.173 41.686 42.059 -0.334 0.000 0.985 20 L HN 0.438 nan 8.230 nan 0.000 0.456 21 T N -2.378 112.154 114.554 -0.036 0.000 2.864 21 T HA 0.198 4.546 4.350 -0.003 0.000 0.299 21 T C -0.224 174.473 174.700 -0.006 0.000 1.166 21 T CA -0.610 61.485 62.100 -0.009 0.000 1.007 21 T CB 1.849 70.713 68.868 -0.007 0.000 1.219 21 T HN -0.110 nan 8.240 nan 0.000 0.506 22 D N 1.339 121.741 120.400 0.003 0.000 2.348 22 D HA 0.227 4.865 4.640 -0.003 0.000 0.211 22 D C 0.878 177.178 176.300 0.001 0.000 0.998 22 D CA 0.250 54.251 54.000 0.002 0.000 0.873 22 D CB 0.051 40.855 40.800 0.007 0.000 0.925 22 D HN 0.687 nan 8.370 nan 0.000 0.524 23 A N 3.005 125.826 122.820 0.001 0.000 2.491 23 A HA 0.258 4.576 4.320 -0.003 0.000 0.261 23 A C -1.952 175.630 177.584 -0.003 0.000 1.101 23 A CA -0.898 51.139 52.037 0.001 0.000 0.772 23 A CB -0.110 18.892 19.000 0.003 0.000 1.043 23 A HN -0.049 nan 8.150 nan 0.000 0.501 24 P HA 0.088 nan 4.420 nan 0.000 0.265 24 P C 0.466 177.765 177.300 -0.002 0.000 1.193 24 P CA 0.328 63.426 63.100 -0.002 0.000 0.765 24 P CB 0.502 32.202 31.700 0.000 0.000 0.823 25 G N 1.962 110.760 108.800 -0.003 0.000 2.343 25 G HA2 0.133 4.092 3.960 -0.003 0.000 0.254 25 G HA3 0.133 4.092 3.960 -0.003 0.000 0.254 25 G C -0.417 174.489 174.900 0.010 0.000 1.277 25 G CA -0.098 45.002 45.100 0.001 0.000 0.909 25 G HN 0.484 nan 8.290 nan 0.000 0.502 26 D N 3.124 123.532 120.400 0.013 0.000 2.412 26 D HA 0.284 4.922 4.640 -0.003 0.000 0.224 26 D C -1.004 175.319 176.300 0.039 0.000 1.093 26 D CA -2.513 51.499 54.000 0.019 0.000 0.850 26 D CB 1.939 42.745 40.800 0.010 0.000 1.046 26 D HN 0.111 nan 8.370 nan 0.000 0.507 27 P HA -0.156 nan 4.420 nan 0.000 0.218 27 P C 1.469 178.838 177.300 0.114 0.000 1.148 27 P CA 0.495 63.680 63.100 0.141 0.000 0.822 27 P CB 0.453 32.236 31.700 0.139 0.000 0.784 28 V N 0.667 120.609 119.914 0.046 0.000 2.358 28 V HA -0.185 3.933 4.120 -0.003 0.000 0.246 28 V C 2.773 178.838 176.094 -0.048 0.000 1.047 28 V CA 2.174 64.472 62.300 -0.004 0.000 1.035 28 V CB -1.288 30.535 31.823 0.001 0.000 0.658 28 V HN 0.136 nan 8.190 nan 0.000 0.452 29 E N 1.133 121.316 120.200 -0.029 0.000 2.107 29 E HA -0.070 4.278 4.350 -0.003 0.000 0.191 29 E C 2.200 178.763 176.600 -0.062 0.000 0.982 29 E CA 1.403 57.779 56.400 -0.040 0.000 0.809 29 E CB -0.761 28.928 29.700 -0.019 0.000 0.756 29 E HN 0.439 nan 8.360 nan 0.000 0.459 30 G N 0.815 109.591 108.800 -0.041 0.000 2.440 30 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.218 30 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.218 30 G C 1.751 176.525 174.900 -0.210 0.000 1.154 30 G CA 0.870 45.945 45.100 -0.041 0.000 0.767 30 G HN 0.279 nan 8.290 nan 0.000 0.552 31 R N 0.185 120.421 120.500 -0.439 0.000 2.081 31 R HA -0.010 4.328 4.340 -0.003 0.000 0.235 31 R C 2.608 178.667 176.300 -0.400 0.000 1.131 31 R CA 1.323 56.921 56.100 -0.836 0.000 0.960 31 R CB -0.306 29.517 30.300 -0.796 0.000 0.856 31 R HN 0.305 nan 8.270 nan 0.000 0.436 32 R N 0.477 120.838 120.500 -0.232 0.000 2.092 32 R HA -0.081 4.257 4.340 -0.003 0.000 0.231 32 R C 2.227 178.465 176.300 -0.103 0.000 1.119 32 R CA 1.208 57.227 56.100 -0.136 0.000 0.970 32 R CB -0.221 30.026 30.300 -0.089 0.000 0.864 32 R HN 0.277 nan 8.270 nan 0.000 0.440 33 L N 0.146 121.309 121.223 -0.101 0.000 2.362 33 L HA -0.104 4.234 4.340 -0.003 0.000 0.219 33 L C 2.303 179.132 176.870 -0.069 0.000 1.134 33 L CA 0.811 55.610 54.840 -0.068 0.000 0.807 33 L CB -0.071 41.952 42.059 -0.060 0.000 0.927 33 L HN 0.291 nan 8.230 nan 0.000 0.447 34 M N -1.218 118.323 119.600 -0.097 0.000 2.447 34 M HA -0.049 4.429 4.480 -0.003 0.000 0.264 34 M C 1.843 178.124 176.300 -0.031 0.000 1.095 34 M CA 1.388 56.648 55.300 -0.068 0.000 1.125 34 M CB -0.077 32.471 32.600 -0.086 0.000 1.389 34 M HN 0.311 nan 8.290 nan 0.000 0.459 35 T N -3.772 110.757 114.554 -0.042 0.000 3.069 35 T HA 0.080 4.428 4.350 -0.003 0.000 0.252 35 T C 0.325 175.025 174.700 -0.001 0.000 1.053 35 T CA -0.361 61.731 62.100 -0.013 0.000 0.964 35 T CB -0.103 68.751 68.868 -0.023 0.000 1.005 35 T HN 0.036 nan 8.240 nan 0.000 0.532 36 D N 1.967 122.364 120.400 -0.005 0.000 2.338 36 D HA 0.173 4.811 4.640 -0.003 0.000 0.255 36 D C 1.004 177.326 176.300 0.037 0.000 1.237 36 D CA -0.299 53.708 54.000 0.011 0.000 0.883 36 D CB 0.933 41.736 40.800 0.004 0.000 1.087 36 D HN 0.282 nan 8.370 nan 0.000 0.485 37 R N 1.806 122.332 120.500 0.042 0.000 2.285 37 R HA -0.066 4.272 4.340 -0.003 0.000 0.213 37 R C 1.707 178.068 176.300 0.101 0.000 1.068 37 R CA 0.455 56.590 56.100 0.059 0.000 1.004 37 R CB 0.134 30.451 30.300 0.029 0.000 0.873 37 R HN 0.193 nan 8.270 nan 0.000 0.467 38 S N -0.767 114.990 115.700 0.095 0.000 2.502 38 S HA 0.106 4.575 4.470 -0.003 0.000 0.215 38 S C 1.420 176.090 174.600 0.117 0.000 1.009 38 S CA -0.167 58.108 58.200 0.125 0.000 0.908 38 S CB 0.466 63.722 63.200 0.094 0.000 0.801 38 S HN 0.059 nan 8.310 nan 0.000 0.505 39 V N 0.262 120.231 119.914 0.092 0.000 2.785 39 V HA 0.380 4.498 4.120 -0.003 0.000 0.226 39 V C 2.471 178.631 176.094 0.111 0.000 1.127 39 V CA 1.206 63.557 62.300 0.085 0.000 1.193 39 V CB -0.900 30.947 31.823 0.041 0.000 0.926 39 V HN 0.457 nan 8.190 nan 0.000 0.507 40 G N -1.092 107.728 108.800 0.034 0.000 2.651 40 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.207 40 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.207 40 G C 0.605 175.548 174.900 0.071 0.000 1.131 40 G CA 0.718 45.776 45.100 -0.069 0.000 0.816 40 G HN 0.545 nan 8.290 nan 0.000 0.534 41 N N -1.025 117.720 118.700 0.074 0.000 2.738 41 N HA -0.191 4.547 4.740 -0.003 0.000 0.249 41 N C 1.094 176.668 175.510 0.106 0.000 1.047 41 N CA 0.606 53.715 53.050 0.098 0.000 0.707 41 N CB -1.614 36.957 38.487 0.140 0.000 0.937 41 N HN 0.246 nan 8.380 nan 0.000 0.545 42 C N -0.505 118.841 119.300 0.076 0.000 2.440 42 C HA -0.024 4.434 4.460 -0.003 0.000 0.278 42 C C 2.401 177.485 174.990 0.157 0.000 1.295 42 C CA 0.625 59.719 59.018 0.127 0.000 1.738 42 C CB -1.175 26.609 27.740 0.073 0.000 1.987 42 C HN 0.750 nan 8.230 nan 0.000 0.492 43 I N 2.209 122.841 120.570 0.103 0.000 2.756 43 I HA 0.052 4.220 4.170 -0.003 0.000 0.262 43 I C 2.308 178.471 176.117 0.076 0.000 1.225 43 I CA 0.918 62.276 61.300 0.097 0.000 1.472 43 I CB -1.708 36.334 38.000 0.069 0.000 1.094 43 I HN 0.127 nan 8.210 nan 0.000 0.454 44 A N 0.085 122.944 122.820 0.066 0.000 1.986 44 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 44 A C 2.248 179.835 177.584 0.005 0.000 1.171 44 A CA 2.251 54.313 52.037 0.041 0.000 0.640 44 A CB -1.130 17.898 19.000 0.046 0.000 0.811 44 A HN 0.628 nan 8.150 nan 0.000 0.451 45 C N -2.617 116.664 119.300 -0.031 0.000 2.964 45 C HA 0.328 4.786 4.460 -0.003 0.000 0.358 45 C C 0.520 175.360 174.990 -0.250 0.000 1.289 45 C CA -0.618 58.296 59.018 -0.174 0.000 1.856 45 C CB -0.525 27.036 27.740 -0.299 0.000 2.488 45 C HN 0.547 nan 8.230 nan 0.000 0.604 46 H N 1.304 120.397 119.070 0.037 0.000 2.489 46 H HA 0.373 4.926 4.556 -0.004 0.000 0.343 46 H C -0.466 174.880 175.328 0.030 0.000 1.086 46 H CA 0.065 56.131 56.048 0.030 0.000 1.198 46 H CB 1.032 30.815 29.762 0.034 0.000 1.490 46 H HN 0.282 nan 8.280 nan 0.000 0.504 47 E N 2.426 122.721 120.200 0.159 0.000 2.301 47 E HA 0.323 4.671 4.350 -0.003 0.000 0.275 47 E C -0.885 175.766 176.600 0.084 0.000 1.030 47 E CA -0.658 55.799 56.400 0.095 0.000 0.852 47 E CB 1.557 31.293 29.700 0.061 0.000 1.060 47 E HN 0.285 nan 8.360 nan 0.000 0.401 48 V N 3.183 123.136 119.914 0.065 0.000 2.532 48 V HA 0.037 4.155 4.120 -0.003 0.000 0.294 48 V C 1.247 177.367 176.094 0.044 0.000 1.036 48 V CA -0.373 61.962 62.300 0.057 0.000 0.876 48 V CB 1.334 33.217 31.823 0.101 0.000 1.012 48 V HN 0.893 nan 8.190 nan 0.000 0.432 49 T N -0.489 114.080 114.554 0.025 0.000 2.821 49 T HA -0.168 4.180 4.350 -0.003 0.000 0.267 49 T C 1.513 176.226 174.700 0.021 0.000 1.046 49 T CA 1.640 63.749 62.100 0.015 0.000 1.139 49 T CB -0.001 68.870 68.868 0.004 0.000 0.871 49 T HN 0.578 nan 8.240 nan 0.000 0.454 50 E N 1.321 121.541 120.200 0.034 0.000 2.147 50 E HA -0.135 4.213 4.350 -0.003 0.000 0.199 50 E C 0.970 177.605 176.600 0.059 0.000 1.005 50 E CA 0.983 57.414 56.400 0.052 0.000 0.810 50 E CB -0.366 29.383 29.700 0.081 0.000 0.736 50 E HN 0.604 nan 8.360 nan 0.000 0.460 51 M N 0.405 120.043 119.600 0.063 0.000 3.586 51 M HA 0.116 4.594 4.480 -0.003 0.000 0.225 51 M C 0.977 177.279 176.300 0.003 0.000 1.428 51 M CA -0.225 55.093 55.300 0.031 0.000 1.613 51 M CB 0.593 33.210 32.600 0.027 0.000 1.063 51 M HN 0.005 nan 8.290 nan 0.000 0.593 52 A N 0.656 123.475 122.820 -0.003 0.000 2.121 52 A HA -0.129 4.190 4.320 -0.003 0.000 0.218 52 A C 1.601 179.165 177.584 -0.034 0.000 1.154 52 A CA 1.449 53.474 52.037 -0.019 0.000 0.679 52 A CB -0.328 18.662 19.000 -0.016 0.000 0.795 52 A HN 0.753 nan 8.150 nan 0.000 0.458 53 D N 0.174 120.556 120.400 -0.031 0.000 2.348 53 D HA 0.227 4.865 4.640 -0.003 0.000 0.211 53 D C 0.748 177.020 176.300 -0.046 0.000 0.998 53 D CA 0.643 54.619 54.000 -0.039 0.000 0.873 53 D CB -0.485 40.294 40.800 -0.034 0.000 0.925 53 D HN 0.302 nan 8.370 nan 0.000 0.524 54 A N 0.595 123.390 122.820 -0.040 0.000 2.409 54 A HA 0.212 4.530 4.320 -0.003 0.000 0.267 54 A C 0.271 177.819 177.584 -0.060 0.000 1.127 54 A CA -0.337 51.680 52.037 -0.034 0.000 0.795 54 A CB 0.328 19.320 19.000 -0.013 0.000 1.061 54 A HN 0.120 nan 8.150 nan 0.000 0.502 55 Q N 1.038 120.805 119.800 -0.055 0.000 2.243 55 Q HA 0.422 4.760 4.340 -0.003 0.000 0.252 55 Q C -0.971 175.027 176.000 -0.004 0.000 0.909 55 Q CA -0.403 55.318 55.803 -0.137 0.000 0.922 55 Q CB 0.656 29.329 28.738 -0.108 0.000 1.215 55 Q HN 0.673 nan 8.270 nan 0.000 0.427 56 F N 1.427 121.376 119.950 -0.002 0.000 2.797 56 F HA -0.204 4.321 4.527 -0.003 0.000 0.273 56 F C -1.712 174.089 175.800 0.001 0.000 1.020 56 F CA -0.541 57.458 58.000 -0.002 0.000 0.961 56 F CB -1.068 37.929 39.000 -0.006 0.000 1.020 56 F HN 0.370 nan 8.300 nan 0.000 0.840 57 P HA 0.261 nan 4.420 nan 0.000 0.276 57 P C 0.628 177.980 177.300 0.086 0.000 1.230 57 P CA 0.301 63.456 63.100 0.091 0.000 0.776 57 P CB 1.048 32.784 31.700 0.060 0.000 0.888 58 G N 1.043 109.880 108.800 0.061 0.000 2.580 58 G HA2 0.416 4.374 3.960 -0.003 0.000 0.278 58 G HA3 0.416 4.374 3.960 -0.003 0.000 0.278 58 G C 0.529 175.434 174.900 0.008 0.000 1.212 58 G CA -0.212 44.906 45.100 0.029 0.000 0.939 58 G HN 0.569 nan 8.290 nan 0.000 0.513 59 T N -2.735 111.812 114.554 -0.011 0.000 3.170 59 T HA 0.195 4.543 4.350 -0.003 0.000 0.288 59 T C 1.603 176.275 174.700 -0.046 0.000 0.992 59 T CA 0.172 62.261 62.100 -0.017 0.000 0.909 59 T CB 0.450 69.318 68.868 0.000 0.000 1.133 59 T HN 0.120 nan 8.240 nan 0.000 0.530 60 V N 1.608 121.477 119.914 -0.076 0.000 2.323 60 V HA 0.229 4.347 4.120 -0.003 0.000 0.244 60 V C 1.957 177.967 176.094 -0.140 0.000 1.041 60 V CA 1.771 64.015 62.300 -0.093 0.000 1.025 60 V CB -0.865 30.904 31.823 -0.090 0.000 0.656 60 V HN 0.746 nan 8.190 nan 0.000 0.451 61 G N 0.372 109.011 108.800 -0.269 0.000 2.502 61 G HA2 0.510 4.468 3.960 -0.003 0.000 0.305 61 G HA3 0.510 4.468 3.960 -0.003 0.000 0.305 61 G C -2.613 172.242 174.900 -0.075 0.000 1.190 61 G CA -0.891 44.013 45.100 -0.327 0.000 0.933 61 G HN 0.242 nan 8.290 nan 0.000 0.503 62 P HA 0.166 nan 4.420 nan 0.000 0.274 62 P C 0.215 177.627 177.300 0.187 0.000 1.246 62 P CA -0.342 62.819 63.100 0.102 0.000 0.795 62 P CB 0.990 32.727 31.700 0.061 0.000 1.006 63 S N 0.138 115.891 115.700 0.088 0.000 2.552 63 S HA 0.049 4.517 4.470 -0.003 0.000 0.289 63 S C 1.219 175.831 174.600 0.019 0.000 1.304 63 S CA -0.349 57.889 58.200 0.064 0.000 1.063 63 S CB -0.713 62.501 63.200 0.024 0.000 0.848 63 S HN 0.312 nan 8.310 nan 0.000 0.499 64 L N 3.018 124.233 121.223 -0.012 0.000 2.611 64 L HA 0.193 4.532 4.340 -0.003 0.000 0.229 64 L C 0.103 176.914 176.870 -0.097 0.000 1.137 64 L CA -0.215 54.567 54.840 -0.096 0.000 0.901 64 L CB -0.199 41.768 42.059 -0.152 0.000 1.098 64 L HN 0.543 nan 8.230 nan 0.000 0.456 65 D N 1.221 121.582 120.400 -0.065 0.000 2.493 65 D HA 0.167 4.805 4.640 -0.003 0.000 0.240 65 D C 1.329 177.570 176.300 -0.098 0.000 1.142 65 D CA 1.186 55.144 54.000 -0.070 0.000 0.872 65 D CB 1.013 41.787 40.800 -0.043 0.000 1.173 65 D HN 0.272 nan 8.370 nan 0.000 0.467 66 G N 1.253 109.989 108.800 -0.106 0.000 2.155 66 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.257 66 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.257 66 G C 1.113 175.918 174.900 -0.159 0.000 0.983 66 G CA 0.427 45.459 45.100 -0.114 0.000 0.676 66 G HN 0.517 nan 8.290 nan 0.000 0.528 67 V N 0.332 120.130 119.914 -0.194 0.000 2.407 67 V HA 0.106 4.224 4.120 -0.003 0.000 0.248 67 V C 2.933 178.899 176.094 -0.214 0.000 1.055 67 V CA 2.908 65.039 62.300 -0.282 0.000 1.049 67 V CB -0.471 31.200 31.823 -0.254 0.000 0.662 67 V HN 1.197 nan 8.190 nan 0.000 0.455 68 A N -0.489 122.245 122.820 -0.143 0.000 2.067 68 A HA 0.113 4.432 4.320 -0.003 0.000 0.219 68 A C 2.301 179.846 177.584 -0.065 0.000 1.158 68 A CA 1.604 53.587 52.037 -0.089 0.000 0.661 68 A CB -0.678 18.262 19.000 -0.100 0.000 0.801 68 A HN 0.810 nan 8.150 nan 0.000 0.452 69 A N 0.338 123.109 122.820 -0.082 0.000 2.119 69 A HA -0.038 4.280 4.320 -0.003 0.000 0.217 69 A C 2.115 179.677 177.584 -0.037 0.000 1.153 69 A CA 1.319 53.323 52.037 -0.055 0.000 0.692 69 A CB -0.266 18.699 19.000 -0.058 0.000 0.799 69 A HN 0.726 nan 8.150 nan 0.000 0.458 70 R N -3.439 117.020 120.500 -0.069 0.000 2.310 70 R HA 0.230 4.568 4.340 -0.003 0.000 0.199 70 R C -0.591 175.835 176.300 0.211 0.000 0.891 70 R CA -0.139 55.958 56.100 -0.006 0.000 1.060 70 R CB 0.079 30.307 30.300 -0.121 0.000 1.188 70 R HN 0.270 nan 8.270 nan 0.000 0.607 71 Y N 3.267 123.557 120.300 -0.018 0.000 2.341 71 Y HA 0.503 5.051 4.550 -0.003 0.000 0.337 71 Y C -2.240 173.626 175.900 -0.057 0.000 1.014 71 Y CA -4.484 53.593 58.100 -0.038 0.000 1.111 71 Y CB 0.766 39.196 38.460 -0.050 0.000 1.194 71 Y HN -0.026 nan 8.280 nan 0.000 0.462 72 P HA 0.003 nan 4.420 nan 0.000 0.269 72 P C 0.744 178.031 177.300 -0.022 0.000 1.215 72 P CA 0.028 63.141 63.100 0.022 0.000 0.780 72 P CB 1.275 32.988 31.700 0.021 0.000 0.898 73 E N 2.088 122.278 120.200 -0.017 0.000 2.097 73 E HA -0.261 4.087 4.350 -0.003 0.000 0.196 73 E C 1.831 178.398 176.600 -0.055 0.000 1.000 73 E CA 1.707 58.090 56.400 -0.028 0.000 0.804 73 E CB -0.386 29.302 29.700 -0.019 0.000 0.740 73 E HN 0.528 nan 8.360 nan 0.000 0.454 74 A N 0.774 123.559 122.820 -0.059 0.000 1.972 74 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 74 A C 2.145 179.603 177.584 -0.210 0.000 1.169 74 A CA 1.576 53.576 52.037 -0.062 0.000 0.635 74 A CB -0.496 18.520 19.000 0.027 0.000 0.810 74 A HN 0.463 nan 8.150 nan 0.000 0.446 75 M N -0.637 118.683 119.600 -0.466 0.000 2.156 75 M HA 0.006 4.484 4.480 -0.003 0.000 0.264 75 M C 1.845 177.974 176.300 -0.286 0.000 1.067 75 M CA 1.503 56.345 55.300 -0.762 0.000 1.131 75 M CB -0.220 31.803 32.600 -0.961 0.000 1.368 75 M HN 0.395 nan 8.290 nan 0.000 0.416 76 I N -0.246 120.258 120.570 -0.111 0.000 2.264 76 I HA -0.321 3.847 4.170 -0.003 0.000 0.248 76 I C 2.590 178.700 176.117 -0.011 0.000 1.111 76 I CA 1.256 62.557 61.300 0.003 0.000 1.382 76 I CB -0.542 37.470 38.000 0.021 0.000 1.060 76 I HN 0.402 nan 8.210 nan 0.000 0.418 77 R N 1.077 121.551 120.500 -0.042 0.000 2.062 77 R HA -0.121 4.217 4.340 -0.003 0.000 0.231 77 R C 2.385 178.682 176.300 -0.005 0.000 1.136 77 R CA 1.648 57.731 56.100 -0.028 0.000 0.948 77 R CB -0.576 29.702 30.300 -0.037 0.000 0.845 77 R HN 0.364 nan 8.270 nan 0.000 0.430 78 G N 0.951 109.738 108.800 -0.022 0.000 2.450 78 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.220 78 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.220 78 G C 1.438 176.367 174.900 0.047 0.000 1.130 78 G CA 0.884 45.992 45.100 0.014 0.000 0.760 78 G HN 0.306 nan 8.290 nan 0.000 0.557 79 I N -0.021 120.575 120.570 0.045 0.000 2.361 79 I HA -0.097 4.071 4.170 -0.003 0.000 0.251 79 I C 2.524 178.759 176.117 0.196 0.000 1.133 79 I CA 0.734 62.119 61.300 0.141 0.000 1.413 79 I CB -0.046 38.075 38.000 0.200 0.000 1.073 79 I HN 0.145 nan 8.210 nan 0.000 0.424 80 L N -0.767 120.546 121.223 0.150 0.000 2.307 80 L HA -0.049 4.290 4.340 -0.003 0.000 0.211 80 L C 2.381 179.392 176.870 0.234 0.000 1.099 80 L CA 0.266 55.219 54.840 0.187 0.000 0.816 80 L CB -0.072 42.031 42.059 0.074 0.000 0.952 80 L HN 0.026 nan 8.230 nan 0.000 0.455 81 V N -0.391 119.624 119.914 0.169 0.000 2.244 81 V HA -0.150 3.968 4.120 -0.003 0.000 0.244 81 V C 0.741 176.973 176.094 0.230 0.000 1.042 81 V CA 1.401 63.832 62.300 0.220 0.000 1.006 81 V CB -0.333 31.585 31.823 0.159 0.000 0.641 81 V HN 0.449 nan 8.190 nan 0.000 0.446 82 N N -1.061 117.742 118.700 0.171 0.000 2.701 82 N HA 0.085 4.823 4.740 -0.003 0.000 0.258 82 N C 0.837 176.429 175.510 0.135 0.000 1.262 82 N CA 0.590 53.724 53.050 0.140 0.000 0.780 82 N CB 1.451 39.993 38.487 0.093 0.000 1.380 82 N HN 0.201 nan 8.380 nan 0.000 0.548 83 S N 2.067 117.878 115.700 0.184 0.000 2.402 83 S HA -0.207 4.261 4.470 -0.003 0.000 0.233 83 S C 1.499 176.219 174.600 0.199 0.000 1.030 83 S CA 1.072 59.415 58.200 0.238 0.000 1.003 83 S CB -0.042 63.335 63.200 0.296 0.000 0.813 83 S HN 0.408 nan 8.310 nan 0.000 0.477 84 K N 1.708 122.189 120.400 0.136 0.000 2.362 84 K HA 0.171 4.490 4.320 -0.003 0.000 0.200 84 K C 1.756 178.388 176.600 0.054 0.000 1.046 84 K CA 0.761 57.109 56.287 0.101 0.000 0.952 84 K CB -0.273 32.265 32.500 0.063 0.000 0.753 84 K HN 0.350 nan 8.250 nan 0.000 0.466 85 N N -0.455 118.266 118.700 0.035 0.000 2.270 85 N HA -0.084 4.654 4.740 -0.003 0.000 0.181 85 N C 1.396 176.875 175.510 -0.052 0.000 1.016 85 N CA 0.924 53.974 53.050 -0.001 0.000 0.870 85 N CB 0.130 38.625 38.487 0.012 0.000 0.979 85 N HN -0.024 nan 8.380 nan 0.000 0.431 86 V N -0.805 119.044 119.914 -0.108 0.000 2.581 86 V HA 0.138 4.256 4.120 -0.003 0.000 0.240 86 V C 0.033 175.832 176.094 -0.490 0.000 1.054 86 V CA 0.783 62.872 62.300 -0.351 0.000 1.076 86 V CB -0.076 31.434 31.823 -0.522 0.000 0.748 86 V HN 0.016 nan 8.190 nan 0.000 0.474 87 F N 1.620 121.593 119.950 0.039 0.000 2.363 87 F HA 0.495 5.020 4.527 -0.004 0.000 0.366 87 F C -2.583 173.241 175.800 0.039 0.000 1.083 87 F CA -2.569 55.456 58.000 0.043 0.000 1.176 87 F CB 0.483 39.522 39.000 0.065 0.000 1.432 87 F HN 0.029 nan 8.300 nan 0.000 0.482 88 P HA 0.058 nan 4.420 nan 0.000 0.265 88 P C 0.013 177.380 177.300 0.112 0.000 1.193 88 P CA 0.545 63.705 63.100 0.101 0.000 0.765 88 P CB 0.547 32.282 31.700 0.058 0.000 0.823 89 E N -2.062 118.190 120.200 0.087 0.000 3.927 89 E HA -0.196 4.152 4.350 -0.003 0.000 0.330 89 E C 0.239 176.884 176.600 0.076 0.000 0.751 89 E CA 1.110 57.552 56.400 0.070 0.000 1.254 89 E CB -1.976 27.758 29.700 0.056 0.000 1.643 89 E HN 0.535 nan 8.360 nan 0.000 0.430 90 T N -0.461 114.159 114.554 0.110 0.000 2.906 90 T HA 0.194 4.543 4.350 -0.003 0.000 0.320 90 T C 1.555 176.292 174.700 0.061 0.000 1.088 90 T CA 0.357 62.509 62.100 0.087 0.000 1.120 90 T CB 1.237 70.192 68.868 0.143 0.000 1.000 90 T HN 0.441 nan 8.240 nan 0.000 0.550 91 V N 3.541 123.475 119.914 0.033 0.000 3.406 91 V HA 0.320 4.438 4.120 -0.003 0.000 0.263 91 V C 1.204 177.324 176.094 0.043 0.000 1.172 91 V CA 0.301 62.619 62.300 0.030 0.000 1.140 91 V CB -0.990 30.839 31.823 0.009 0.000 0.784 91 V HN 0.901 nan 8.190 nan 0.000 0.467 92 M N 2.783 122.423 119.600 0.067 0.000 2.269 92 M HA 0.310 4.788 4.480 -0.003 0.000 0.350 92 M C -2.307 174.049 176.300 0.093 0.000 1.429 92 M CA -1.196 54.177 55.300 0.122 0.000 1.063 92 M CB 0.582 33.300 32.600 0.195 0.000 1.841 92 M HN 0.079 nan 8.290 nan 0.000 0.455 93 P HA 0.077 nan 4.420 nan 0.000 0.269 93 P C -1.448 175.715 177.300 -0.229 0.000 1.215 93 P CA -0.114 62.860 63.100 -0.210 0.000 0.780 93 P CB 0.489 31.871 31.700 -0.530 0.000 0.898 94 A N 2.593 125.355 122.820 -0.098 0.000 2.350 94 A HA 0.178 4.496 4.320 -0.003 0.000 0.293 94 A C -0.003 177.576 177.584 -0.008 0.000 1.231 94 A CA -0.074 51.984 52.037 0.036 0.000 0.883 94 A CB -0.840 18.231 19.000 0.119 0.000 1.133 94 A HN 0.585 nan 8.150 nan 0.000 0.533 95 Y N 0.996 121.412 120.300 0.194 0.000 2.523 95 Y HA 0.023 4.572 4.550 -0.002 0.000 0.279 95 Y C 0.688 176.752 175.900 0.273 0.000 1.139 95 Y CA 1.138 59.351 58.100 0.189 0.000 1.296 95 Y CB 0.282 38.835 38.460 0.154 0.000 1.045 95 Y HN 0.792 nan 8.280 nan 0.000 0.538 96 Y N 0.432 120.853 120.300 0.201 0.000 2.666 96 Y HA 0.385 4.939 4.550 0.008 0.000 0.264 96 Y C -0.186 175.791 175.900 0.129 0.000 1.054 96 Y CA -0.994 57.194 58.100 0.147 0.000 1.121 96 Y CB -0.015 38.518 38.460 0.122 0.000 1.190 96 Y HN -0.275 nan 8.280 nan 0.000 0.587 97 R N 0.661 121.256 120.500 0.158 0.000 2.664 97 R HA 0.550 4.889 4.340 -0.003 0.000 0.286 97 R C 0.325 176.763 176.300 0.229 0.000 0.967 97 R CA -0.155 56.019 56.100 0.123 0.000 0.933 97 R CB 1.902 32.266 30.300 0.107 0.000 1.146 97 R HN 0.137 nan 8.270 nan 0.000 0.468 98 V N -1.958 118.034 119.914 0.130 0.000 3.199 98 V HA 0.380 4.498 4.120 -0.003 0.000 0.331 98 V C -0.034 176.165 176.094 0.174 0.000 1.446 98 V CA -0.169 62.248 62.300 0.194 0.000 1.120 98 V CB 0.159 31.988 31.823 0.009 0.000 1.051 98 V HN 0.827 nan 8.190 nan 0.000 0.495 99 E N 0.185 120.377 120.200 -0.014 0.000 2.375 99 E HA 0.523 4.872 4.350 -0.003 0.000 0.280 99 E C 0.347 176.671 176.600 -0.461 0.000 0.972 99 E CA -0.110 56.204 56.400 -0.143 0.000 0.782 99 E CB 1.573 31.218 29.700 -0.093 0.000 1.229 99 E HN 1.082 nan 8.360 nan 0.000 0.439 100 G N 2.112 110.734 108.800 -0.296 0.000 2.141 100 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.242 100 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.242 100 G C -0.358 174.335 174.900 -0.344 0.000 0.982 100 G CA 0.223 45.139 45.100 -0.307 0.000 0.662 100 G HN 0.331 nan 8.290 nan 0.000 0.527 101 F N 0.426 120.359 119.950 -0.028 0.000 2.382 101 F HA 0.499 5.016 4.527 -0.016 0.000 0.331 101 F C 0.892 176.677 175.800 -0.024 0.000 1.121 101 F CA -0.912 57.070 58.000 -0.030 0.000 1.183 101 F CB 0.718 39.694 39.000 -0.040 0.000 1.207 101 F HN -0.080 nan 8.300 nan 0.000 0.555 102 N N 2.291 121.102 118.700 0.184 0.000 2.439 102 N HA 0.201 4.940 4.740 -0.003 0.000 0.249 102 N C -0.506 175.049 175.510 0.075 0.000 1.003 102 N CA -0.228 52.878 53.050 0.094 0.000 0.942 102 N CB 0.471 38.997 38.487 0.065 0.000 1.115 102 N HN 0.535 nan 8.380 nan 0.000 0.505 103 R N 0.514 121.046 120.500 0.053 0.000 3.264 103 R HA -0.120 4.218 4.340 -0.003 0.000 0.251 103 R C -2.026 174.276 176.300 0.004 0.000 0.971 103 R CA 0.031 56.147 56.100 0.025 0.000 0.658 103 R CB -1.608 28.702 30.300 0.017 0.000 1.095 103 R HN 0.510 nan 8.270 nan 0.000 0.443 104 P HA 0.192 nan 4.420 nan 0.000 0.276 104 P C 0.380 177.623 177.300 -0.094 0.000 1.230 104 P CA 0.107 63.158 63.100 -0.082 0.000 0.776 104 P CB 1.296 32.933 31.700 -0.104 0.000 0.888 105 G N 2.043 110.762 108.800 -0.135 0.000 2.509 105 G HA2 0.563 4.521 3.960 -0.003 0.000 0.328 105 G HA3 0.563 4.521 3.960 -0.003 0.000 0.328 105 G C -0.459 174.343 174.900 -0.164 0.000 1.194 105 G CA -1.060 43.968 45.100 -0.121 0.000 0.967 105 G HN 0.469 nan 8.290 nan 0.000 0.488 106 I N 2.160 122.655 120.570 -0.125 0.000 2.421 106 I HA 0.273 4.441 4.170 -0.003 0.000 0.291 106 I C 1.460 177.472 176.117 -0.174 0.000 1.089 106 I CA 0.448 61.671 61.300 -0.129 0.000 1.354 106 I CB 0.496 38.452 38.000 -0.073 0.000 1.413 106 I HN 0.888 nan 8.210 nan 0.000 0.513 107 A N 6.606 129.264 122.820 -0.270 0.000 5.279 107 A HA -0.315 4.003 4.320 -0.003 0.000 0.359 107 A C 0.476 177.650 177.584 -0.684 0.000 1.600 107 A CA 2.037 53.777 52.037 -0.495 0.000 0.725 107 A CB -1.206 17.657 19.000 -0.228 0.000 1.514 107 A HN 0.704 nan 8.150 nan 0.000 0.421 108 F N 0.353 120.289 119.950 -0.023 0.000 2.879 108 F HA 0.370 4.900 4.527 0.005 0.000 0.354 108 F C 1.692 177.482 175.800 -0.017 0.000 1.291 108 F CA 0.521 58.509 58.000 -0.021 0.000 1.238 108 F CB 0.477 39.468 39.000 -0.016 0.000 1.005 108 F HN 0.562 nan 8.300 nan 0.000 0.508 109 T N -4.900 109.696 114.554 0.069 0.000 3.022 109 T HA 0.097 4.445 4.350 -0.003 0.000 0.250 109 T C 1.301 176.018 174.700 0.030 0.000 1.060 109 T CA 0.645 62.774 62.100 0.048 0.000 1.013 109 T CB 0.060 68.937 68.868 0.016 0.000 0.982 109 T HN 0.130 nan 8.240 nan 0.000 0.508 110 S N 0.205 115.917 115.700 0.020 0.000 2.857 110 S HA -0.150 4.318 4.470 -0.003 0.000 0.268 110 S C 0.051 174.648 174.600 -0.004 0.000 1.297 110 S CA 0.916 59.122 58.200 0.011 0.000 1.280 110 S CB -1.574 61.639 63.200 0.021 0.000 1.562 110 S HN 0.781 nan 8.310 nan 0.000 0.661 111 K N 2.025 122.417 120.400 -0.013 0.000 2.249 111 K HA 0.442 4.760 4.320 -0.003 0.000 0.280 111 K C -2.776 173.808 176.600 -0.027 0.000 1.033 111 K CA -1.972 54.306 56.287 -0.016 0.000 0.946 111 K CB 0.294 32.785 32.500 -0.016 0.000 1.005 111 K HN 0.034 nan 8.250 nan 0.000 0.469 112 P HA 0.044 nan 4.420 nan 0.000 0.271 112 P C -0.410 176.872 177.300 -0.029 0.000 1.216 112 P CA -0.069 63.017 63.100 -0.023 0.000 0.776 112 P CB 0.362 32.055 31.700 -0.012 0.000 0.881 113 I N 2.891 123.438 120.570 -0.038 0.000 2.581 113 I HA 0.007 4.176 4.170 -0.003 0.000 0.285 113 I C 0.751 176.856 176.117 -0.019 0.000 1.129 113 I CA 0.677 61.954 61.300 -0.037 0.000 1.397 113 I CB -0.213 37.757 38.000 -0.050 0.000 1.399 113 I HN 0.258 nan 8.210 nan 0.000 0.537 114 E N 5.147 125.336 120.200 -0.017 0.000 2.155 114 E HA 0.662 5.010 4.350 -0.003 0.000 0.264 114 E C 0.273 176.867 176.600 -0.010 0.000 0.886 114 E CA -0.350 56.044 56.400 -0.010 0.000 0.752 114 E CB 1.770 31.465 29.700 -0.009 0.000 1.133 114 E HN 0.830 nan 8.360 nan 0.000 0.414 115 G N 2.689 111.485 108.800 -0.007 0.000 2.342 115 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.220 115 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.220 115 G C -0.966 173.930 174.900 -0.006 0.000 1.243 115 G CA -1.051 44.045 45.100 -0.007 0.000 1.083 115 G HN 0.478 nan 8.290 nan 0.000 0.500 116 E N -0.160 120.035 120.200 -0.008 0.000 2.338 116 E HA 0.399 4.747 4.350 -0.003 0.000 0.272 116 E C 0.081 176.674 176.600 -0.012 0.000 1.029 116 E CA -0.117 56.279 56.400 -0.008 0.000 0.872 116 E CB 1.159 30.853 29.700 -0.010 0.000 1.015 116 E HN 0.386 nan 8.360 nan 0.000 0.417 117 I N 3.582 124.150 120.570 -0.003 0.000 2.352 117 I HA 0.149 4.317 4.170 -0.003 0.000 0.290 117 I C 0.720 176.823 176.117 -0.023 0.000 1.036 117 I CA -0.107 61.187 61.300 -0.010 0.000 1.336 117 I CB 0.558 38.583 38.000 0.041 0.000 1.407 117 I HN 0.250 nan 8.210 nan 0.000 0.497 118 R N 7.106 127.581 120.500 -0.043 0.000 2.459 118 R HA 0.393 4.732 4.340 -0.003 0.000 0.281 118 R C -2.166 174.104 176.300 -0.050 0.000 1.050 118 R CA -1.485 54.589 56.100 -0.044 0.000 1.055 118 R CB 0.688 30.970 30.300 -0.031 0.000 1.045 118 R HN 0.372 nan 8.270 nan 0.000 0.495 119 P HA -0.011 nan 4.420 nan 0.000 0.272 119 P C 0.500 177.828 177.300 0.047 0.000 1.230 119 P CA -0.031 63.062 63.100 -0.011 0.000 0.788 119 P CB 0.673 32.332 31.700 -0.068 0.000 0.949 120 L N -0.459 120.812 121.223 0.080 0.000 2.083 120 L HA -0.064 4.274 4.340 -0.003 0.000 0.209 120 L C 1.406 178.407 176.870 0.218 0.000 1.083 120 L CA 1.585 56.495 54.840 0.116 0.000 0.752 120 L CB -0.388 41.740 42.059 0.114 0.000 0.899 120 L HN 0.378 nan 8.230 nan 0.000 0.433 121 M N -1.413 118.359 119.600 0.287 0.000 2.591 121 M HA 0.275 4.753 4.480 -0.003 0.000 0.306 121 M C 0.147 176.610 176.300 0.272 0.000 1.190 121 M CA -0.596 54.842 55.300 0.231 0.000 0.889 121 M CB 2.294 35.004 32.600 0.185 0.000 1.728 121 M HN -0.058 nan 8.290 nan 0.000 0.458 122 T N -0.767 113.900 114.554 0.188 0.000 2.788 122 T HA 0.439 4.788 4.350 -0.003 0.000 0.287 122 T C 1.174 175.969 174.700 0.159 0.000 1.007 122 T CA -0.112 62.117 62.100 0.214 0.000 1.005 122 T CB 1.017 69.958 68.868 0.120 0.000 1.012 122 T HN 0.728 nan 8.240 nan 0.000 0.530 123 A N 1.196 124.106 122.820 0.151 0.000 1.940 123 A HA 0.095 4.413 4.320 -0.003 0.000 0.219 123 A C 2.457 180.001 177.584 -0.067 0.000 1.176 123 A CA 2.009 53.995 52.037 -0.086 0.000 0.631 123 A CB -1.713 17.291 19.000 0.006 0.000 0.814 123 A HN 1.105 nan 8.150 nan 0.000 0.446 124 G N -1.273 107.525 108.800 -0.003 0.000 2.394 124 G HA2 -0.172 3.787 3.960 -0.003 0.000 0.214 124 G HA3 -0.172 3.787 3.960 -0.003 0.000 0.214 124 G C 1.587 176.481 174.900 -0.011 0.000 1.176 124 G CA 0.921 46.018 45.100 -0.006 0.000 0.786 124 G HN 0.606 nan 8.290 nan 0.000 0.533 125 Q N -0.153 119.648 119.800 0.002 0.000 2.077 125 Q HA -0.093 4.245 4.340 -0.003 0.000 0.206 125 Q C 2.589 178.572 176.000 -0.029 0.000 0.989 125 Q CA 1.432 57.232 55.803 -0.005 0.000 0.853 125 Q CB -0.260 28.489 28.738 0.018 0.000 0.907 125 Q HN 0.534 nan 8.270 nan 0.000 0.418 126 I N 0.579 121.121 120.570 -0.047 0.000 2.226 126 I HA -0.257 3.912 4.170 -0.003 0.000 0.245 126 I C 2.154 178.231 176.117 -0.067 0.000 1.100 126 I CA 0.911 62.166 61.300 -0.076 0.000 1.374 126 I CB -0.259 37.655 38.000 -0.144 0.000 1.057 126 I HN 0.191 nan 8.210 nan 0.000 0.413 127 E N 0.748 120.907 120.200 -0.068 0.000 2.106 127 E HA -0.194 4.154 4.350 -0.003 0.000 0.192 127 E C 1.738 178.327 176.600 -0.018 0.000 0.984 127 E CA 1.081 57.454 56.400 -0.046 0.000 0.806 127 E CB -0.389 29.284 29.700 -0.045 0.000 0.750 127 E HN 0.456 nan 8.360 nan 0.000 0.458 128 D N 0.258 120.651 120.400 -0.012 0.000 2.104 128 D HA -0.120 4.518 4.640 -0.003 0.000 0.194 128 D C 2.120 178.439 176.300 0.032 0.000 0.994 128 D CA 0.849 54.853 54.000 0.008 0.000 0.830 128 D CB -0.220 40.579 40.800 -0.002 0.000 0.959 128 D HN 0.020 nan 8.370 nan 0.000 0.452 129 V N 0.625 120.547 119.914 0.013 0.000 2.307 129 V HA -0.189 3.929 4.120 -0.003 0.000 0.245 129 V C 2.696 178.821 176.094 0.053 0.000 1.045 129 V CA 0.911 63.235 62.300 0.041 0.000 1.024 129 V CB -0.468 31.344 31.823 -0.018 0.000 0.651 129 V HN 0.044 nan 8.190 nan 0.000 0.449 130 V N 0.539 120.457 119.914 0.007 0.000 2.317 130 V HA -0.345 3.773 4.120 -0.003 0.000 0.251 130 V C 2.702 178.793 176.094 -0.005 0.000 1.065 130 V CA 2.296 64.592 62.300 -0.007 0.000 1.049 130 V CB -1.173 30.636 31.823 -0.024 0.000 0.651 130 V HN 0.584 nan 8.190 nan 0.000 0.450 131 A N -1.249 121.580 122.820 0.015 0.000 1.898 131 A HA -0.247 4.071 4.320 -0.003 0.000 0.216 131 A C 2.146 179.749 177.584 0.031 0.000 1.181 131 A CA 2.006 54.053 52.037 0.017 0.000 0.620 131 A CB -0.686 18.331 19.000 0.027 0.000 0.819 131 A HN 0.656 nan 8.150 nan 0.000 0.442 132 Y N 0.475 120.754 120.300 -0.035 0.000 2.220 132 Y HA -0.063 4.485 4.550 -0.003 0.000 0.291 132 Y C 1.881 177.757 175.900 -0.040 0.000 1.129 132 Y CA 1.535 59.614 58.100 -0.035 0.000 1.161 132 Y CB -0.337 38.100 38.460 -0.037 0.000 0.997 132 Y HN 0.188 nan 8.280 nan 0.000 0.522 133 L N -0.442 120.673 121.223 -0.181 0.000 2.187 133 L HA -0.265 4.073 4.340 -0.003 0.000 0.213 133 L C 2.169 178.895 176.870 -0.239 0.000 1.100 133 L CA 0.989 55.687 54.840 -0.237 0.000 0.765 133 L CB -0.473 41.537 42.059 -0.081 0.000 0.904 133 L HN 0.323 nan 8.230 nan 0.000 0.437 134 M N -0.724 118.772 119.600 -0.173 0.000 2.562 134 M HA -0.054 4.424 4.480 -0.003 0.000 0.257 134 M C 2.298 178.509 176.300 -0.147 0.000 1.099 134 M CA 1.404 56.629 55.300 -0.125 0.000 1.099 134 M CB -1.070 31.486 32.600 -0.072 0.000 1.427 134 M HN 0.381 nan 8.290 nan 0.000 0.489 135 T N -2.494 111.926 114.554 -0.223 0.000 3.088 135 T HA 0.105 4.454 4.350 -0.003 0.000 0.259 135 T C 1.075 175.643 174.700 -0.220 0.000 1.122 135 T CA 0.107 62.086 62.100 -0.202 0.000 1.095 135 T CB -0.352 68.392 68.868 -0.206 0.000 0.930 135 T HN 0.309 nan 8.240 nan 0.000 0.508 136 L N 3.842 124.898 121.223 -0.278 0.000 2.437 136 L HA 0.281 4.619 4.340 -0.003 0.000 0.243 136 L C 0.826 177.606 176.870 -0.149 0.000 1.346 136 L CA -0.526 54.178 54.840 -0.227 0.000 1.233 136 L CB -1.129 40.773 42.059 -0.263 0.000 1.436 136 L HN 0.427 nan 8.230 nan 0.000 0.416 137 T N 0.000 114.485 114.554 -0.115 0.000 3.816 137 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 137 T CA 0.000 62.050 62.100 -0.084 0.000 1.349 137 T CB 0.000 68.828 68.868 -0.067 0.000 0.612 137 T HN 0.000 nan 8.240 nan 0.000 0.658