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 1h33_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEVAPGDVAI DGQGHVARPL TDAPGDPVEG RRLMTDRSVG NCIACHEVTE DATA SEQUENCE MXXXQFPGTV GPSLDGVAAR YPEAMIRGIL VNSKNVFPET VMPAYYRVEG DATA SEQUENCE FNRPGIAFTS KPIEGEIRPL MTAGQIEDVV AYLMTLTQ 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 0.029 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 E N 1.211 121.437 120.200 0.043 0.000 2.195 2 E HA 0.510 4.852 4.350 -0.013 0.000 0.271 2 E C -0.500 176.149 176.600 0.081 0.000 0.923 2 E CA -1.118 55.318 56.400 0.059 0.000 0.790 2 E CB 2.598 32.347 29.700 0.081 0.000 1.155 2 E HN 0.414 nan 8.360 nan 0.000 0.402 3 V N 2.656 122.624 119.914 0.089 0.000 2.421 3 V HA 0.107 4.219 4.120 -0.013 0.000 0.271 3 V C 0.556 176.784 176.094 0.224 0.000 1.031 3 V CA -0.160 62.212 62.300 0.121 0.000 1.032 3 V CB 0.062 31.948 31.823 0.106 0.000 1.009 3 V HN 0.747 nan 8.190 nan 0.000 0.477 4 A N 7.551 130.464 122.820 0.155 0.000 2.466 4 A HA 0.376 4.689 4.320 -0.013 0.000 0.238 4 A C -0.825 176.799 177.584 0.067 0.000 1.074 4 A CA -0.830 51.276 52.037 0.114 0.000 0.774 4 A CB -0.169 18.853 19.000 0.037 0.000 1.015 4 A HN 0.681 nan 8.150 nan 0.000 0.498 5 P HA -0.213 nan 4.420 nan 0.000 0.217 5 P C 1.685 178.937 177.300 -0.080 0.000 1.162 5 P CA 2.308 65.205 63.100 -0.339 0.000 0.901 5 P CB -0.049 31.345 31.700 -0.510 0.000 0.793 6 G N -0.829 107.934 108.800 -0.063 0.000 2.532 6 G HA2 -0.243 3.709 3.960 -0.013 0.000 0.222 6 G HA3 -0.243 3.709 3.960 -0.013 0.000 0.222 6 G C 0.887 175.793 174.900 0.009 0.000 1.102 6 G CA 1.161 46.247 45.100 -0.024 0.000 0.742 6 G HN 0.257 nan 8.290 nan 0.000 0.577 7 D N -0.583 119.840 120.400 0.037 0.000 2.433 7 D HA 0.154 4.786 4.640 -0.013 0.000 0.211 7 D C 0.762 177.102 176.300 0.066 0.000 1.114 7 D CA -0.186 53.843 54.000 0.047 0.000 0.837 7 D CB 0.901 41.730 40.800 0.049 0.000 0.984 7 D HN 0.081 nan 8.370 nan 0.000 0.505 8 V N 1.548 121.518 119.914 0.093 0.000 2.637 8 V HA 0.332 4.444 4.120 -0.013 0.000 0.296 8 V C 0.676 176.808 176.094 0.063 0.000 1.046 8 V CA -0.671 61.689 62.300 0.101 0.000 1.066 8 V CB 1.162 33.081 31.823 0.160 0.000 0.968 8 V HN 0.129 nan 8.190 nan 0.000 0.483 9 A N 7.007 129.858 122.820 0.050 0.000 2.294 9 A HA 0.706 5.018 4.320 -0.013 0.000 0.316 9 A C -0.382 177.222 177.584 0.035 0.000 1.359 9 A CA -0.322 51.736 52.037 0.034 0.000 0.956 9 A CB -0.313 18.703 19.000 0.027 0.000 1.155 9 A HN 0.752 nan 8.150 nan 0.000 0.544 10 I N 3.182 123.770 120.570 0.030 0.000 2.378 10 I HA 0.255 4.417 4.170 -0.013 0.000 0.291 10 I C -0.002 176.122 176.117 0.011 0.000 0.992 10 I CA -0.857 60.461 61.300 0.030 0.000 1.154 10 I CB 1.786 39.805 38.000 0.032 0.000 1.315 10 I HN 0.813 nan 8.210 nan 0.000 0.448 11 D N 4.705 125.109 120.400 0.007 0.000 2.376 11 D HA 0.091 4.723 4.640 -0.013 0.000 0.268 11 D C 1.310 177.580 176.300 -0.049 0.000 1.252 11 D CA -0.314 53.669 54.000 -0.027 0.000 1.041 11 D CB 0.476 41.247 40.800 -0.048 0.000 1.109 11 D HN 0.563 nan 8.370 nan 0.000 0.552 12 G N -1.925 106.828 108.800 -0.079 0.000 2.880 12 G HA2 -0.110 3.842 3.960 -0.013 0.000 0.209 12 G HA3 -0.110 3.842 3.960 -0.013 0.000 0.209 12 G C 1.022 175.853 174.900 -0.115 0.000 1.157 12 G CA -0.040 45.012 45.100 -0.081 0.000 0.779 12 G HN 0.349 nan 8.290 nan 0.000 0.539 13 Q N -0.115 119.570 119.800 -0.192 0.000 2.360 13 Q HA 0.162 4.494 4.340 -0.013 0.000 0.202 13 Q C 1.745 177.693 176.000 -0.087 0.000 0.915 13 Q CA 0.526 56.188 55.803 -0.235 0.000 0.943 13 Q CB 0.722 29.126 28.738 -0.556 0.000 1.064 13 Q HN 0.507 nan 8.270 nan 0.000 0.511 14 G N 1.081 109.862 108.800 -0.031 0.000 2.176 14 G HA2 -0.237 3.715 3.960 -0.013 0.000 0.253 14 G HA3 -0.237 3.715 3.960 -0.013 0.000 0.253 14 G C 0.020 174.995 174.900 0.126 0.000 0.979 14 G CA 0.186 45.305 45.100 0.032 0.000 0.641 14 G HN 0.394 nan 8.290 nan 0.000 0.530 15 H N -0.546 118.476 119.070 -0.080 0.000 2.836 15 H HA 0.500 5.048 4.556 -0.014 0.000 0.368 15 H C 0.384 175.692 175.328 -0.033 0.000 1.164 15 H CA 0.434 56.445 56.048 -0.063 0.000 1.425 15 H CB 1.095 30.819 29.762 -0.063 0.000 1.414 15 H HN 0.228 nan 8.280 nan 0.000 0.614 16 V N 1.559 121.521 119.914 0.080 0.000 2.462 16 V HA 0.324 4.436 4.120 -0.013 0.000 0.288 16 V C 0.761 176.873 176.094 0.029 0.000 1.020 16 V CA -0.281 62.045 62.300 0.044 0.000 0.857 16 V CB 1.248 33.086 31.823 0.025 0.000 1.013 16 V HN 0.966 nan 8.190 nan 0.000 0.431 17 A N 5.153 127.993 122.820 0.034 0.000 2.072 17 A HA 0.254 4.566 4.320 -0.013 0.000 0.216 17 A C 1.075 178.666 177.584 0.012 0.000 1.156 17 A CA 0.667 52.720 52.037 0.027 0.000 0.701 17 A CB 0.172 19.190 19.000 0.031 0.000 0.816 17 A HN 0.691 nan 8.150 nan 0.000 0.458 18 R N -0.350 120.155 120.500 0.009 0.000 2.787 18 R HA 0.480 4.812 4.340 -0.013 0.000 0.271 18 R C -2.925 173.371 176.300 -0.007 0.000 0.993 18 R CA -2.219 53.883 56.100 0.003 0.000 0.993 18 R CB 0.591 30.895 30.300 0.007 0.000 1.155 18 R HN 0.003 nan 8.270 nan 0.000 0.486 19 P HA 0.039 nan 4.420 nan 0.000 0.270 19 P C 0.184 177.466 177.300 -0.030 0.000 1.223 19 P CA -0.033 63.051 63.100 -0.026 0.000 0.785 19 P CB 0.565 32.252 31.700 -0.021 0.000 0.923 20 L N -0.612 120.574 121.223 -0.061 0.000 2.591 20 L HA 0.131 4.463 4.340 -0.013 0.000 0.228 20 L C 1.136 177.980 176.870 -0.043 0.000 1.133 20 L CA 0.740 55.534 54.840 -0.077 0.000 0.880 20 L CB -0.158 41.770 42.059 -0.219 0.000 1.033 20 L HN 0.454 nan 8.230 nan 0.000 0.450 21 T N -1.964 112.570 114.554 -0.032 0.000 2.769 21 T HA 0.141 4.483 4.350 -0.013 0.000 0.306 21 T C -0.422 174.274 174.700 -0.007 0.000 1.400 21 T CA -0.457 61.636 62.100 -0.012 0.000 1.007 21 T CB 1.661 70.521 68.868 -0.014 0.000 1.392 21 T HN 0.193 nan 8.240 nan 0.000 0.500 22 D N 1.007 121.407 120.400 0.000 0.000 2.346 22 D HA 0.231 4.863 4.640 -0.013 0.000 0.206 22 D C 0.944 177.243 176.300 -0.001 0.000 1.001 22 D CA 0.026 54.027 54.000 0.001 0.000 0.871 22 D CB -0.425 40.378 40.800 0.005 0.000 0.943 22 D HN 0.666 nan 8.370 nan 0.000 0.518 23 A N 2.500 125.319 122.820 -0.001 0.000 2.520 23 A HA 0.346 4.658 4.320 -0.013 0.000 0.245 23 A C -1.929 175.653 177.584 -0.005 0.000 1.072 23 A CA -0.865 51.171 52.037 -0.001 0.000 0.761 23 A CB -0.268 18.733 19.000 0.000 0.000 1.004 23 A HN 0.137 nan 8.150 nan 0.000 0.499 24 P HA 0.189 nan 4.420 nan 0.000 0.271 24 P C 0.319 177.617 177.300 -0.004 0.000 1.216 24 P CA 0.177 63.275 63.100 -0.004 0.000 0.776 24 P CB 0.779 32.478 31.700 -0.002 0.000 0.881 25 G N 1.938 110.735 108.800 -0.005 0.000 2.378 25 G HA2 0.118 4.070 3.960 -0.013 0.000 0.255 25 G HA3 0.118 4.070 3.960 -0.013 0.000 0.255 25 G C -0.400 174.504 174.900 0.007 0.000 1.270 25 G CA -0.138 44.961 45.100 -0.002 0.000 0.876 25 G HN 0.479 nan 8.290 nan 0.000 0.521 26 D N 3.119 123.525 120.400 0.010 0.000 2.380 26 D HA 0.223 4.855 4.640 -0.013 0.000 0.230 26 D C -1.071 175.250 176.300 0.035 0.000 1.154 26 D CA -2.437 51.573 54.000 0.016 0.000 0.859 26 D CB 1.979 42.783 40.800 0.008 0.000 1.045 26 D HN 0.136 nan 8.370 nan 0.000 0.495 27 P HA -0.101 nan 4.420 nan 0.000 0.226 27 P C 1.414 178.790 177.300 0.127 0.000 1.153 27 P CA 0.240 63.420 63.100 0.133 0.000 0.777 27 P CB 0.633 32.411 31.700 0.131 0.000 0.794 28 V N 0.843 120.791 119.914 0.057 0.000 2.379 28 V HA -0.173 3.939 4.120 -0.013 0.000 0.245 28 V C 2.806 178.880 176.094 -0.034 0.000 1.044 28 V CA 2.131 64.439 62.300 0.015 0.000 1.036 28 V CB -1.215 30.613 31.823 0.010 0.000 0.664 28 V HN 0.141 nan 8.190 nan 0.000 0.453 29 E N 1.094 121.281 120.200 -0.022 0.000 2.106 29 E HA -0.094 4.249 4.350 -0.013 0.000 0.192 29 E C 2.195 178.755 176.600 -0.066 0.000 0.984 29 E CA 1.468 57.844 56.400 -0.039 0.000 0.806 29 E CB -0.807 28.880 29.700 -0.020 0.000 0.750 29 E HN 0.437 nan 8.360 nan 0.000 0.458 30 G N 1.343 110.116 108.800 -0.045 0.000 2.513 30 G HA2 -0.378 3.574 3.960 -0.013 0.000 0.219 30 G HA3 -0.378 3.574 3.960 -0.013 0.000 0.219 30 G C 1.776 176.519 174.900 -0.263 0.000 1.160 30 G CA 0.981 46.039 45.100 -0.069 0.000 0.767 30 G HN 0.176 nan 8.290 nan 0.000 0.571 31 R N 0.755 120.982 120.500 -0.455 0.000 2.083 31 R HA -0.031 4.301 4.340 -0.013 0.000 0.237 31 R C 2.563 178.635 176.300 -0.379 0.000 1.137 31 R CA 1.675 57.306 56.100 -0.782 0.000 0.951 31 R CB -0.646 29.276 30.300 -0.632 0.000 0.851 31 R HN 0.418 nan 8.270 nan 0.000 0.434 32 R N 0.288 120.657 120.500 -0.218 0.000 2.091 32 R HA -0.095 4.237 4.340 -0.013 0.000 0.238 32 R C 2.508 178.743 176.300 -0.109 0.000 1.136 32 R CA 1.442 57.463 56.100 -0.132 0.000 0.959 32 R CB -0.283 29.968 30.300 -0.081 0.000 0.856 32 R HN 0.224 nan 8.270 nan 0.000 0.437 33 L N 0.070 121.227 121.223 -0.109 0.000 2.046 33 L HA -0.191 4.141 4.340 -0.013 0.000 0.208 33 L C 2.640 179.460 176.870 -0.082 0.000 1.077 33 L CA 1.388 56.182 54.840 -0.076 0.000 0.747 33 L CB -0.303 41.713 42.059 -0.071 0.000 0.896 33 L HN 0.283 nan 8.230 nan 0.000 0.432 34 M N -0.667 118.858 119.600 -0.125 0.000 2.202 34 M HA -0.166 4.306 4.480 -0.013 0.000 0.262 34 M C 1.871 178.134 176.300 -0.061 0.000 1.063 34 M CA 2.173 57.410 55.300 -0.104 0.000 1.097 34 M CB -0.544 31.971 32.600 -0.142 0.000 1.382 34 M HN 0.438 nan 8.290 nan 0.000 0.413 35 T N -4.102 110.408 114.554 -0.073 0.000 3.054 35 T HA 0.083 4.425 4.350 -0.013 0.000 0.255 35 T C 0.321 175.012 174.700 -0.016 0.000 1.035 35 T CA -0.430 61.648 62.100 -0.038 0.000 0.941 35 T CB -0.109 68.725 68.868 -0.055 0.000 1.026 35 T HN 0.092 nan 8.240 nan 0.000 0.533 36 D N 2.019 122.409 120.400 -0.017 0.000 2.342 36 D HA 0.143 4.775 4.640 -0.013 0.000 0.260 36 D C 1.090 177.412 176.300 0.036 0.000 1.278 36 D CA -0.202 53.802 54.000 0.006 0.000 0.910 36 D CB 0.819 41.621 40.800 0.003 0.000 1.079 36 D HN 0.269 nan 8.370 nan 0.000 0.496 37 R N 1.895 122.420 120.500 0.042 0.000 2.193 37 R HA -0.097 4.235 4.340 -0.013 0.000 0.229 37 R C 1.913 178.281 176.300 0.114 0.000 1.110 37 R CA 0.626 56.765 56.100 0.064 0.000 0.988 37 R CB 0.041 30.361 30.300 0.033 0.000 0.871 37 R HN 0.226 nan 8.270 nan 0.000 0.458 38 S N -0.484 115.281 115.700 0.107 0.000 2.470 38 S HA 0.031 4.493 4.470 -0.013 0.000 0.225 38 S C 1.490 176.164 174.600 0.124 0.000 1.006 38 S CA 0.290 58.576 58.200 0.144 0.000 0.934 38 S CB 0.325 63.591 63.200 0.109 0.000 0.778 38 S HN 0.070 nan 8.310 nan 0.000 0.517 39 V N -0.085 119.886 119.914 0.096 0.000 3.149 39 V HA 0.339 4.451 4.120 -0.013 0.000 0.217 39 V C 2.559 178.728 176.094 0.125 0.000 1.152 39 V CA 0.939 63.297 62.300 0.096 0.000 1.286 39 V CB -1.312 30.543 31.823 0.053 0.000 1.179 39 V HN 0.389 nan 8.190 nan 0.000 0.509 40 G N -0.390 108.440 108.800 0.050 0.000 2.394 40 G HA2 -0.212 3.740 3.960 -0.013 0.000 0.214 40 G HA3 -0.212 3.740 3.960 -0.013 0.000 0.214 40 G C 0.846 175.798 174.900 0.086 0.000 1.176 40 G CA 0.934 46.028 45.100 -0.011 0.000 0.786 40 G HN 0.593 nan 8.290 nan 0.000 0.533 41 N N -1.117 117.632 118.700 0.081 0.000 2.696 41 N HA -0.207 4.526 4.740 -0.013 0.000 0.249 41 N C 1.186 176.761 175.510 0.109 0.000 1.090 41 N CA 0.727 53.837 53.050 0.100 0.000 0.716 41 N CB -1.574 36.998 38.487 0.142 0.000 1.020 41 N HN 0.330 nan 8.380 nan 0.000 0.548 42 C N -0.462 118.887 119.300 0.081 0.000 2.432 42 C HA -0.031 4.421 4.460 -0.013 0.000 0.280 42 C C 2.603 177.685 174.990 0.154 0.000 1.353 42 C CA 0.416 59.517 59.018 0.138 0.000 1.766 42 C CB -1.245 26.553 27.740 0.097 0.000 1.924 42 C HN 0.724 nan 8.230 nan 0.000 0.509 43 I N 1.835 122.463 120.570 0.097 0.000 3.001 43 I HA 0.049 4.211 4.170 -0.013 0.000 0.268 43 I C 2.220 178.380 176.117 0.071 0.000 1.267 43 I CA 1.372 62.725 61.300 0.089 0.000 1.472 43 I CB -1.869 36.165 38.000 0.057 0.000 1.089 43 I HN 0.163 nan 8.210 nan 0.000 0.468 44 A N 0.751 123.609 122.820 0.064 0.000 1.948 44 A HA -0.190 4.123 4.320 -0.013 0.000 0.220 44 A C 2.309 179.896 177.584 0.005 0.000 1.177 44 A CA 2.206 54.268 52.037 0.042 0.000 0.636 44 A CB -1.025 18.005 19.000 0.050 0.000 0.815 44 A HN 0.632 nan 8.150 nan 0.000 0.449 45 C N -2.344 116.935 119.300 -0.034 0.000 3.097 45 C HA 0.339 4.791 4.460 -0.013 0.000 0.335 45 C C 0.494 175.311 174.990 -0.289 0.000 1.283 45 C CA -0.570 58.336 59.018 -0.186 0.000 1.778 45 C CB -0.598 26.958 27.740 -0.307 0.000 2.365 45 C HN 0.547 nan 8.230 nan 0.000 0.627 46 H N 1.099 120.190 119.070 0.035 0.000 2.538 46 H HA 0.343 4.891 4.556 -0.014 0.000 0.353 46 H C -0.678 174.664 175.328 0.024 0.000 1.109 46 H CA -0.043 56.020 56.048 0.026 0.000 1.192 46 H CB 1.190 30.970 29.762 0.029 0.000 1.555 46 H HN 0.369 nan 8.280 nan 0.000 0.518 47 E N 2.684 122.976 120.200 0.153 0.000 2.283 47 E HA 0.373 4.715 4.350 -0.013 0.000 0.278 47 E C -1.123 175.525 176.600 0.080 0.000 1.027 47 E CA -0.614 55.840 56.400 0.091 0.000 0.843 47 E CB 0.904 30.639 29.700 0.058 0.000 1.062 47 E HN 0.233 nan 8.360 nan 0.000 0.401 48 V N 4.349 124.299 119.914 0.060 0.000 2.447 48 V HA 0.083 4.195 4.120 -0.013 0.000 0.292 48 V C 1.011 177.126 176.094 0.034 0.000 1.021 48 V CA -0.328 62.003 62.300 0.051 0.000 0.850 48 V CB 1.325 33.205 31.823 0.095 0.000 1.005 48 V HN 0.942 nan 8.190 nan 0.000 0.426 49 T N -0.789 113.775 114.554 0.017 0.000 3.043 49 T HA -0.085 4.257 4.350 -0.013 0.000 0.263 49 T C 1.351 176.056 174.700 0.008 0.000 1.094 49 T CA 1.029 63.132 62.100 0.004 0.000 1.127 49 T CB 0.037 68.902 68.868 -0.004 0.000 0.905 49 T HN 0.621 nan 8.240 nan 0.000 0.490 50 E N 0.288 120.501 120.200 0.022 0.000 2.448 50 E HA -0.075 4.267 4.350 -0.013 0.000 0.203 50 E C 0.597 177.229 176.600 0.053 0.000 1.046 50 E CA 0.519 56.940 56.400 0.036 0.000 0.871 50 E CB -0.072 29.655 29.700 0.045 0.000 0.790 50 E HN 0.587 nan 8.360 nan 0.000 0.545 56 F N -0.420 119.531 119.950 0.001 0.000 2.905 56 F HA -0.184 4.335 4.527 -0.013 0.000 0.291 56 F C -1.761 174.040 175.800 0.002 0.000 1.002 56 F CA -0.337 57.662 58.000 -0.001 0.000 0.978 56 F CB -1.178 37.819 39.000 -0.005 0.000 1.036 56 F HN 0.303 nan 8.300 nan 0.000 0.820 57 P HA 0.292 nan 4.420 nan 0.000 0.278 57 P C 0.669 178.016 177.300 0.079 0.000 1.238 57 P CA 0.188 63.340 63.100 0.087 0.000 0.794 57 P CB 1.016 32.752 31.700 0.060 0.000 0.955 58 G N 0.535 109.364 108.800 0.049 0.000 2.684 58 G HA2 0.329 4.281 3.960 -0.013 0.000 0.255 58 G HA3 0.329 4.281 3.960 -0.013 0.000 0.255 58 G C 0.656 175.555 174.900 -0.001 0.000 1.219 58 G CA 0.056 45.166 45.100 0.016 0.000 0.901 58 G HN 0.617 nan 8.290 nan 0.000 0.548 59 T N -2.909 111.634 114.554 -0.018 0.000 3.111 59 T HA 0.191 4.533 4.350 -0.013 0.000 0.284 59 T C 1.688 176.359 174.700 -0.047 0.000 0.983 59 T CA 0.249 62.337 62.100 -0.020 0.000 0.900 59 T CB 0.473 69.339 68.868 -0.003 0.000 1.132 59 T HN 0.127 nan 8.240 nan 0.000 0.531 60 V N 1.632 121.499 119.914 -0.079 0.000 2.358 60 V HA 0.220 4.332 4.120 -0.013 0.000 0.246 60 V C 1.889 177.906 176.094 -0.129 0.000 1.047 60 V CA 1.808 64.054 62.300 -0.090 0.000 1.035 60 V CB -0.795 30.974 31.823 -0.091 0.000 0.658 60 V HN 0.754 nan 8.190 nan 0.000 0.452 61 G N 0.148 108.801 108.800 -0.245 0.000 2.488 61 G HA2 0.535 4.487 3.960 -0.013 0.000 0.318 61 G HA3 0.535 4.487 3.960 -0.013 0.000 0.318 61 G C -2.666 172.217 174.900 -0.027 0.000 1.188 61 G CA -1.022 43.928 45.100 -0.250 0.000 0.944 61 G HN 0.218 nan 8.290 nan 0.000 0.495 62 P HA 0.140 nan 4.420 nan 0.000 0.272 62 P C 0.253 177.660 177.300 0.179 0.000 1.230 62 P CA -0.213 62.947 63.100 0.100 0.000 0.788 62 P CB 1.104 32.838 31.700 0.056 0.000 0.949 63 S N 0.914 116.666 115.700 0.085 0.000 2.552 63 S HA 0.036 4.498 4.470 -0.013 0.000 0.289 63 S C 1.193 175.803 174.600 0.016 0.000 1.304 63 S CA -0.377 57.861 58.200 0.063 0.000 1.063 63 S CB -0.638 62.575 63.200 0.021 0.000 0.848 63 S HN 0.321 nan 8.310 nan 0.000 0.499 64 L N 2.932 124.146 121.223 -0.014 0.000 2.611 64 L HA 0.220 4.552 4.340 -0.013 0.000 0.229 64 L C 0.091 176.909 176.870 -0.088 0.000 1.137 64 L CA -0.280 54.503 54.840 -0.094 0.000 0.901 64 L CB -0.325 41.648 42.059 -0.144 0.000 1.098 64 L HN 0.519 nan 8.230 nan 0.000 0.456 65 D N 1.414 121.779 120.400 -0.057 0.000 2.458 65 D HA 0.234 4.867 4.640 -0.013 0.000 0.243 65 D C 1.323 177.568 176.300 -0.091 0.000 1.146 65 D CA 1.254 55.215 54.000 -0.065 0.000 0.877 65 D CB 1.095 41.870 40.800 -0.042 0.000 1.176 65 D HN 0.275 nan 8.370 nan 0.000 0.461 66 G N 1.217 109.954 108.800 -0.104 0.000 2.179 66 G HA2 -0.336 3.616 3.960 -0.013 0.000 0.260 66 G HA3 -0.336 3.616 3.960 -0.013 0.000 0.260 66 G C 1.141 175.949 174.900 -0.155 0.000 0.977 66 G CA 0.305 45.337 45.100 -0.112 0.000 0.641 66 G HN 0.527 nan 8.290 nan 0.000 0.533 67 V N 0.587 120.393 119.914 -0.180 0.000 2.469 67 V HA 0.086 4.198 4.120 -0.013 0.000 0.251 67 V C 2.914 178.884 176.094 -0.207 0.000 1.064 67 V CA 3.091 65.237 62.300 -0.257 0.000 1.066 67 V CB -0.470 31.226 31.823 -0.211 0.000 0.667 67 V HN 1.233 nan 8.190 nan 0.000 0.461 68 A N -0.558 122.179 122.820 -0.138 0.000 1.968 68 A HA 0.130 4.442 4.320 -0.013 0.000 0.217 68 A C 2.381 179.924 177.584 -0.070 0.000 1.169 68 A CA 1.592 53.575 52.037 -0.089 0.000 0.638 68 A CB -0.734 18.208 19.000 -0.097 0.000 0.812 68 A HN 0.782 nan 8.150 nan 0.000 0.446 69 A N 0.896 123.666 122.820 -0.084 0.000 1.972 69 A HA -0.156 4.156 4.320 -0.013 0.000 0.219 69 A C 2.209 179.763 177.584 -0.051 0.000 1.169 69 A CA 1.627 53.628 52.037 -0.060 0.000 0.635 69 A CB -0.394 18.570 19.000 -0.061 0.000 0.810 69 A HN 0.718 nan 8.150 nan 0.000 0.446 70 R N -3.352 117.084 120.500 -0.107 0.000 2.189 70 R HA 0.174 4.506 4.340 -0.013 0.000 0.203 70 R C -0.478 175.882 176.300 0.101 0.000 1.012 70 R CA 0.191 56.240 56.100 -0.084 0.000 1.015 70 R CB -0.045 30.119 30.300 -0.226 0.000 0.938 70 R HN 0.353 nan 8.270 nan 0.000 0.472 71 Y N 1.657 121.952 120.300 -0.008 0.000 2.524 71 Y HA 0.549 5.092 4.550 -0.012 0.000 0.344 71 Y C -2.310 173.563 175.900 -0.045 0.000 1.012 71 Y CA -4.264 53.822 58.100 -0.022 0.000 1.068 71 Y CB 1.169 39.610 38.460 -0.031 0.000 1.249 71 Y HN -0.084 nan 8.280 nan 0.000 0.468 72 P HA 0.127 nan 4.420 nan 0.000 0.276 72 P C 0.377 177.669 177.300 -0.013 0.000 1.261 72 P CA -0.228 62.889 63.100 0.029 0.000 0.800 72 P CB 1.515 33.227 31.700 0.019 0.000 1.066 73 E N 0.755 120.944 120.200 -0.018 0.000 2.077 73 E HA -0.183 4.159 4.350 -0.013 0.000 0.193 73 E C 1.912 178.478 176.600 -0.058 0.000 0.989 73 E CA 1.376 57.759 56.400 -0.029 0.000 0.800 73 E CB -0.525 29.163 29.700 -0.021 0.000 0.746 73 E HN 0.480 nan 8.360 nan 0.000 0.452 74 A N 1.060 123.840 122.820 -0.067 0.000 1.940 74 A HA -0.218 4.094 4.320 -0.013 0.000 0.219 74 A C 2.181 179.632 177.584 -0.222 0.000 1.176 74 A CA 1.747 53.736 52.037 -0.079 0.000 0.631 74 A CB -0.556 18.443 19.000 -0.001 0.000 0.814 74 A HN 0.478 nan 8.150 nan 0.000 0.446 75 M N -0.801 118.536 119.600 -0.437 0.000 2.193 75 M HA 0.005 4.477 4.480 -0.013 0.000 0.265 75 M C 1.896 178.037 176.300 -0.266 0.000 1.071 75 M CA 1.465 56.335 55.300 -0.715 0.000 1.140 75 M CB -0.221 31.846 32.600 -0.889 0.000 1.369 75 M HN 0.407 nan 8.290 nan 0.000 0.423 76 I N -0.183 120.327 120.570 -0.100 0.000 2.226 76 I HA -0.323 3.839 4.170 -0.013 0.000 0.245 76 I C 2.624 178.735 176.117 -0.011 0.000 1.100 76 I CA 1.361 62.667 61.300 0.009 0.000 1.374 76 I CB -0.560 37.457 38.000 0.029 0.000 1.057 76 I HN 0.364 nan 8.210 nan 0.000 0.413 77 R N 1.134 121.610 120.500 -0.039 0.000 2.096 77 R HA -0.140 4.192 4.340 -0.013 0.000 0.235 77 R C 2.313 178.609 176.300 -0.008 0.000 1.127 77 R CA 1.615 57.699 56.100 -0.027 0.000 0.968 77 R CB -0.508 29.770 30.300 -0.036 0.000 0.861 77 R HN 0.417 nan 8.270 nan 0.000 0.440 78 G N 1.058 109.839 108.800 -0.032 0.000 2.418 78 G HA2 -0.230 3.722 3.960 -0.013 0.000 0.217 78 G HA3 -0.230 3.722 3.960 -0.013 0.000 0.217 78 G C 1.456 176.376 174.900 0.034 0.000 1.158 78 G CA 0.845 45.944 45.100 -0.003 0.000 0.771 78 G HN 0.286 nan 8.290 nan 0.000 0.545 79 I N 0.280 120.870 120.570 0.034 0.000 2.264 79 I HA -0.146 4.016 4.170 -0.013 0.000 0.248 79 I C 2.568 178.799 176.117 0.190 0.000 1.111 79 I CA 0.809 62.190 61.300 0.136 0.000 1.382 79 I CB -0.089 38.031 38.000 0.200 0.000 1.060 79 I HN 0.137 nan 8.210 nan 0.000 0.418 80 L N -0.662 120.647 121.223 0.142 0.000 2.270 80 L HA -0.080 4.252 4.340 -0.013 0.000 0.210 80 L C 2.397 179.405 176.870 0.229 0.000 1.104 80 L CA 0.386 55.331 54.840 0.174 0.000 0.804 80 L CB -0.250 41.842 42.059 0.056 0.000 0.937 80 L HN 0.060 nan 8.230 nan 0.000 0.450 81 V N -0.613 119.401 119.914 0.167 0.000 2.323 81 V HA -0.099 4.013 4.120 -0.013 0.000 0.244 81 V C 0.711 176.948 176.094 0.238 0.000 1.041 81 V CA 1.242 63.673 62.300 0.219 0.000 1.025 81 V CB -0.344 31.576 31.823 0.161 0.000 0.656 81 V HN 0.486 nan 8.190 nan 0.000 0.451 82 N N -0.963 117.844 118.700 0.178 0.000 2.932 82 N HA 0.039 4.771 4.740 -0.013 0.000 0.242 82 N C 0.796 176.389 175.510 0.138 0.000 1.351 82 N CA 0.622 53.762 53.050 0.149 0.000 0.785 82 N CB 1.354 39.901 38.487 0.101 0.000 1.501 82 N HN 0.154 nan 8.380 nan 0.000 0.584 83 S N 2.214 118.027 115.700 0.188 0.000 2.402 83 S HA -0.195 4.267 4.470 -0.013 0.000 0.233 83 S C 1.478 176.189 174.600 0.185 0.000 1.030 83 S CA 1.028 59.366 58.200 0.231 0.000 1.003 83 S CB -0.025 63.359 63.200 0.307 0.000 0.813 83 S HN 0.439 nan 8.310 nan 0.000 0.477 84 K N 1.864 122.345 120.400 0.134 0.000 2.283 84 K HA 0.159 4.471 4.320 -0.013 0.000 0.202 84 K C 1.791 178.421 176.600 0.051 0.000 1.048 84 K CA 0.808 57.157 56.287 0.102 0.000 0.948 84 K CB -0.292 32.250 32.500 0.069 0.000 0.742 84 K HN 0.361 nan 8.250 nan 0.000 0.458 85 N N -0.255 118.463 118.700 0.030 0.000 2.244 85 N HA -0.101 4.631 4.740 -0.013 0.000 0.183 85 N C 1.431 176.903 175.510 -0.063 0.000 1.016 85 N CA 1.031 54.077 53.050 -0.007 0.000 0.866 85 N CB 0.063 38.554 38.487 0.006 0.000 0.980 85 N HN -0.003 nan 8.380 nan 0.000 0.430 86 V N -0.836 119.002 119.914 -0.127 0.000 2.672 86 V HA 0.124 4.237 4.120 -0.013 0.000 0.242 86 V C 0.118 175.884 176.094 -0.546 0.000 1.059 86 V CA 0.810 62.878 62.300 -0.387 0.000 1.081 86 V CB -0.081 31.392 31.823 -0.583 0.000 0.752 86 V HN 0.033 nan 8.190 nan 0.000 0.472 87 F N 1.041 121.016 119.950 0.042 0.000 2.564 87 F HA 0.478 4.997 4.527 -0.014 0.000 0.361 87 F C -2.609 173.216 175.800 0.041 0.000 1.161 87 F CA -2.370 55.656 58.000 0.044 0.000 1.198 87 F CB 0.706 39.744 39.000 0.064 0.000 1.424 87 F HN 0.001 nan 8.300 nan 0.000 0.517 88 P HA -0.023 nan 4.420 nan 0.000 0.262 88 P C -0.005 177.360 177.300 0.108 0.000 1.182 88 P CA 0.817 63.975 63.100 0.095 0.000 0.761 88 P CB 0.352 32.086 31.700 0.058 0.000 0.795 89 E N -1.538 118.713 120.200 0.085 0.000 3.170 89 E HA -0.244 4.098 4.350 -0.013 0.000 0.284 89 E C 0.316 176.967 176.600 0.084 0.000 0.967 89 E CA 0.926 57.369 56.400 0.072 0.000 0.919 89 E CB -2.059 27.674 29.700 0.056 0.000 1.469 89 E HN 0.496 nan 8.360 nan 0.000 0.444 90 T N -0.341 114.287 114.554 0.123 0.000 2.906 90 T HA 0.158 4.500 4.350 -0.013 0.000 0.320 90 T C 1.563 176.310 174.700 0.078 0.000 1.088 90 T CA 0.402 62.568 62.100 0.109 0.000 1.120 90 T CB 1.170 70.144 68.868 0.176 0.000 1.000 90 T HN 0.411 nan 8.240 nan 0.000 0.550 91 V N 3.257 123.200 119.914 0.049 0.000 3.461 91 V HA 0.297 4.409 4.120 -0.013 0.000 0.267 91 V C 1.134 177.265 176.094 0.061 0.000 1.186 91 V CA 0.328 62.654 62.300 0.045 0.000 1.154 91 V CB -1.137 30.698 31.823 0.021 0.000 0.802 91 V HN 0.878 nan 8.190 nan 0.000 0.474 92 M N 2.442 122.097 119.600 0.092 0.000 2.238 92 M HA 0.378 4.850 4.480 -0.013 0.000 0.350 92 M C -2.365 174.010 176.300 0.125 0.000 1.321 92 M CA -1.291 54.097 55.300 0.148 0.000 1.097 92 M CB 0.839 33.575 32.600 0.227 0.000 1.713 92 M HN 0.031 nan 8.290 nan 0.000 0.455 93 P HA 0.090 nan 4.420 nan 0.000 0.270 93 P C -1.525 175.658 177.300 -0.195 0.000 1.223 93 P CA -0.127 62.870 63.100 -0.172 0.000 0.785 93 P CB 0.501 31.912 31.700 -0.482 0.000 0.923 94 A N 2.107 124.851 122.820 -0.127 0.000 2.316 94 A HA 0.233 4.545 4.320 -0.013 0.000 0.311 94 A C -0.137 177.417 177.584 -0.049 0.000 1.339 94 A CA -0.117 51.933 52.037 0.022 0.000 0.960 94 A CB -0.761 18.309 19.000 0.117 0.000 1.152 94 A HN 0.567 nan 8.150 nan 0.000 0.547 95 Y N 0.937 121.350 120.300 0.190 0.000 2.523 95 Y HA 0.020 4.563 4.550 -0.011 0.000 0.279 95 Y C 0.769 176.840 175.900 0.284 0.000 1.139 95 Y CA 1.073 59.286 58.100 0.188 0.000 1.296 95 Y CB 0.289 38.838 38.460 0.148 0.000 1.045 95 Y HN 0.787 nan 8.280 nan 0.000 0.538 96 Y N 0.881 121.299 120.300 0.198 0.000 2.736 96 Y HA 0.377 4.923 4.550 -0.008 0.000 0.293 96 Y C -0.156 175.815 175.900 0.119 0.000 1.062 96 Y CA -1.095 57.090 58.100 0.142 0.000 1.247 96 Y CB -0.126 38.404 38.460 0.117 0.000 1.200 96 Y HN -0.248 nan 8.280 nan 0.000 0.552 97 R N 0.523 121.105 120.500 0.138 0.000 2.589 97 R HA 0.481 4.813 4.340 -0.013 0.000 0.293 97 R C 0.513 176.923 176.300 0.183 0.000 0.963 97 R CA -0.144 56.007 56.100 0.085 0.000 0.905 97 R CB 1.832 32.184 30.300 0.087 0.000 1.144 97 R HN 0.140 nan 8.270 nan 0.000 0.459 98 V N -1.961 117.992 119.914 0.065 0.000 3.330 98 V HA 0.429 4.542 4.120 -0.013 0.000 0.309 98 V C 0.211 176.356 176.094 0.086 0.000 1.481 98 V CA -0.019 62.368 62.300 0.144 0.000 1.068 98 V CB 0.317 32.138 31.823 -0.004 0.000 0.935 98 V HN 0.600 nan 8.190 nan 0.000 0.453 99 E N 0.025 120.136 120.200 -0.148 0.000 2.343 99 E HA 0.661 5.003 4.350 -0.013 0.000 0.270 99 E C 0.626 176.891 176.600 -0.558 0.000 0.895 99 E CA -0.260 55.999 56.400 -0.234 0.000 0.767 99 E CB 1.964 31.571 29.700 -0.155 0.000 1.248 99 E HN 0.361 nan 8.360 nan 0.000 0.440 100 G N 1.284 109.855 108.800 -0.381 0.000 2.176 100 G HA2 -0.247 3.705 3.960 -0.013 0.000 0.232 100 G HA3 -0.247 3.705 3.960 -0.013 0.000 0.232 100 G C -0.202 174.489 174.900 -0.347 0.000 0.986 100 G CA -0.403 44.475 45.100 -0.369 0.000 0.643 100 G HN 0.375 nan 8.290 nan 0.000 0.522 101 F N 1.440 121.372 119.950 -0.031 0.000 2.418 101 F HA 0.447 4.970 4.527 -0.007 0.000 0.341 101 F C 0.833 176.617 175.800 -0.026 0.000 1.120 101 F CA -0.721 57.260 58.000 -0.032 0.000 1.232 101 F CB 0.641 39.615 39.000 -0.043 0.000 1.175 101 F HN -0.109 nan 8.300 nan 0.000 0.569 102 N N 3.119 121.916 118.700 0.162 0.000 2.426 102 N HA 0.239 4.971 4.740 -0.013 0.000 0.257 102 N C -0.270 175.284 175.510 0.074 0.000 1.002 102 N CA -0.394 52.706 53.050 0.084 0.000 0.942 102 N CB 1.234 39.754 38.487 0.054 0.000 1.112 102 N HN 0.542 nan 8.380 nan 0.000 0.499 103 R N -0.377 120.154 120.500 0.052 0.000 3.336 103 R HA -0.107 4.225 4.340 -0.013 0.000 0.260 103 R C -1.996 174.308 176.300 0.007 0.000 1.032 103 R CA 0.051 56.166 56.100 0.025 0.000 0.693 103 R CB -1.773 28.538 30.300 0.017 0.000 1.134 103 R HN 0.541 nan 8.270 nan 0.000 0.433 104 P HA 0.172 nan 4.420 nan 0.000 0.271 104 P C 0.342 177.593 177.300 -0.082 0.000 1.216 104 P CA 0.204 63.262 63.100 -0.069 0.000 0.776 104 P CB 1.212 32.868 31.700 -0.074 0.000 0.881 105 G N 1.775 110.499 108.800 -0.127 0.000 2.511 105 G HA2 0.538 4.491 3.960 -0.013 0.000 0.318 105 G HA3 0.538 4.491 3.960 -0.013 0.000 0.318 105 G C -0.525 174.285 174.900 -0.150 0.000 1.210 105 G CA -1.053 43.981 45.100 -0.110 0.000 0.969 105 G HN 0.468 nan 8.290 nan 0.000 0.484 106 I N 2.364 122.865 120.570 -0.114 0.000 2.483 106 I HA 0.260 4.422 4.170 -0.013 0.000 0.291 106 I C 1.440 177.453 176.117 -0.172 0.000 1.112 106 I CA 0.806 62.033 61.300 -0.123 0.000 1.350 106 I CB 0.258 38.216 38.000 -0.071 0.000 1.419 106 I HN 0.925 nan 8.210 nan 0.000 0.523 107 A N 6.291 128.947 122.820 -0.273 0.000 5.328 107 A HA -0.324 3.988 4.320 -0.013 0.000 0.346 107 A C 0.612 177.793 177.584 -0.671 0.000 1.675 107 A CA 1.990 53.730 52.037 -0.495 0.000 0.717 107 A CB -1.195 17.660 19.000 -0.241 0.000 1.467 107 A HN 0.678 nan 8.150 nan 0.000 0.409 108 F N 0.675 120.613 119.950 -0.020 0.000 2.772 108 F HA 0.303 4.824 4.527 -0.011 0.000 0.302 108 F C 2.036 177.828 175.800 -0.014 0.000 1.136 108 F CA 0.718 58.708 58.000 -0.017 0.000 1.322 108 F CB 0.385 39.378 39.000 -0.012 0.000 0.967 108 F HN 0.609 nan 8.300 nan 0.000 0.513 109 T N -4.621 109.969 114.554 0.060 0.000 3.107 109 T HA 0.051 4.393 4.350 -0.013 0.000 0.249 109 T C 1.348 176.066 174.700 0.029 0.000 1.096 109 T CA 0.723 62.851 62.100 0.048 0.000 1.012 109 T CB -0.118 68.760 68.868 0.017 0.000 0.977 109 T HN 0.118 nan 8.240 nan 0.000 0.527 110 S N 0.048 115.759 115.700 0.020 0.000 2.981 110 S HA -0.155 4.307 4.470 -0.013 0.000 0.274 110 S C 0.157 174.755 174.600 -0.004 0.000 1.297 110 S CA 0.998 59.205 58.200 0.011 0.000 1.266 110 S CB -1.424 61.790 63.200 0.023 0.000 1.542 110 S HN 0.753 nan 8.310 nan 0.000 0.674 111 K N 1.615 122.008 120.400 -0.012 0.000 2.174 111 K HA 0.404 4.716 4.320 -0.013 0.000 0.275 111 K C -2.752 173.833 176.600 -0.025 0.000 1.015 111 K CA -2.095 54.184 56.287 -0.014 0.000 0.933 111 K CB 0.514 33.006 32.500 -0.013 0.000 1.025 111 K HN 0.002 nan 8.250 nan 0.000 0.463 112 P HA 0.042 nan 4.420 nan 0.000 0.268 112 P C -0.471 176.814 177.300 -0.025 0.000 1.204 112 P CA 0.077 63.165 63.100 -0.020 0.000 0.768 112 P CB 0.370 32.064 31.700 -0.010 0.000 0.842 113 I N 3.220 123.771 120.570 -0.032 0.000 2.436 113 I HA 0.061 4.223 4.170 -0.013 0.000 0.289 113 I C 0.819 176.927 176.117 -0.014 0.000 1.083 113 I CA 0.358 61.639 61.300 -0.031 0.000 1.372 113 I CB 0.048 38.024 38.000 -0.040 0.000 1.408 113 I HN 0.244 nan 8.210 nan 0.000 0.516 114 E N 5.222 125.415 120.200 -0.012 0.000 2.158 114 E HA 0.596 4.938 4.350 -0.013 0.000 0.271 114 E C 0.455 177.052 176.600 -0.005 0.000 0.911 114 E CA -0.354 56.042 56.400 -0.006 0.000 0.767 114 E CB 1.847 31.544 29.700 -0.006 0.000 1.120 114 E HN 0.843 nan 8.360 nan 0.000 0.405 115 G N 3.212 112.012 108.800 -0.001 0.000 2.481 115 G HA2 -0.282 3.670 3.960 -0.013 0.000 0.230 115 G HA3 -0.282 3.670 3.960 -0.013 0.000 0.230 115 G C -0.370 174.530 174.900 0.000 0.000 1.210 115 G CA -0.335 44.764 45.100 -0.001 0.000 0.936 115 G HN 0.638 nan 8.290 nan 0.000 0.583 116 E N 0.418 120.617 120.200 -0.002 0.000 2.324 116 E HA 0.402 4.744 4.350 -0.013 0.000 0.271 116 E C 0.260 176.858 176.600 -0.002 0.000 1.028 116 E CA -0.443 55.956 56.400 -0.002 0.000 0.890 116 E CB 0.151 29.849 29.700 -0.005 0.000 1.004 116 E HN 0.406 nan 8.360 nan 0.000 0.431 117 I N 5.507 126.082 120.570 0.008 0.000 2.352 117 I HA 0.200 4.363 4.170 -0.013 0.000 0.290 117 I C 0.749 176.866 176.117 -0.001 0.000 1.036 117 I CA -0.367 60.939 61.300 0.010 0.000 1.336 117 I CB 0.825 38.865 38.000 0.067 0.000 1.407 117 I HN 0.421 nan 8.210 nan 0.000 0.497 118 R N 7.234 127.723 120.500 -0.018 0.000 2.459 118 R HA 0.396 4.728 4.340 -0.013 0.000 0.281 118 R C -2.180 174.110 176.300 -0.017 0.000 1.050 118 R CA -1.495 54.595 56.100 -0.017 0.000 1.055 118 R CB 0.677 30.971 30.300 -0.009 0.000 1.045 118 R HN 0.386 nan 8.270 nan 0.000 0.495 119 P HA 0.024 nan 4.420 nan 0.000 0.272 119 P C 0.622 177.965 177.300 0.071 0.000 1.240 119 P CA -0.182 62.938 63.100 0.032 0.000 0.791 119 P CB 0.744 32.455 31.700 0.018 0.000 0.978 120 L N -0.569 120.705 121.223 0.085 0.000 2.083 120 L HA -0.054 4.278 4.340 -0.013 0.000 0.209 120 L C 1.507 178.501 176.870 0.206 0.000 1.083 120 L CA 1.573 56.475 54.840 0.103 0.000 0.752 120 L CB -0.332 41.776 42.059 0.081 0.000 0.899 120 L HN 0.395 nan 8.230 nan 0.000 0.433 121 M N -1.428 118.342 119.600 0.282 0.000 2.572 121 M HA 0.254 4.726 4.480 -0.013 0.000 0.299 121 M C 0.090 176.547 176.300 0.261 0.000 1.205 121 M CA -0.597 54.838 55.300 0.226 0.000 0.876 121 M CB 2.469 35.181 32.600 0.187 0.000 1.728 121 M HN -0.046 nan 8.290 nan 0.000 0.458 122 T N -0.662 113.998 114.554 0.176 0.000 2.813 122 T HA 0.410 4.752 4.350 -0.013 0.000 0.297 122 T C 1.130 175.882 174.700 0.086 0.000 1.036 122 T CA -0.107 62.110 62.100 0.195 0.000 1.044 122 T CB 1.032 69.967 68.868 0.112 0.000 0.993 122 T HN 0.732 nan 8.240 nan 0.000 0.535 123 A N 1.487 124.341 122.820 0.058 0.000 1.908 123 A HA 0.092 4.404 4.320 -0.013 0.000 0.218 123 A C 2.497 180.014 177.584 -0.111 0.000 1.181 123 A CA 1.961 53.877 52.037 -0.202 0.000 0.627 123 A CB -1.722 17.230 19.000 -0.080 0.000 0.818 123 A HN 1.118 nan 8.150 nan 0.000 0.445 124 G N -1.215 107.568 108.800 -0.029 0.000 2.408 124 G HA2 -0.192 3.761 3.960 -0.013 0.000 0.217 124 G HA3 -0.192 3.761 3.960 -0.013 0.000 0.217 124 G C 1.600 176.484 174.900 -0.025 0.000 1.150 124 G CA 0.941 46.028 45.100 -0.022 0.000 0.776 124 G HN 0.638 nan 8.290 nan 0.000 0.542 125 Q N -0.333 119.458 119.800 -0.014 0.000 2.124 125 Q HA 0.040 4.372 4.340 -0.013 0.000 0.202 125 Q C 2.560 178.535 176.000 -0.041 0.000 0.977 125 Q CA 0.814 56.608 55.803 -0.016 0.000 0.850 125 Q CB -0.150 28.594 28.738 0.010 0.000 0.901 125 Q HN 0.514 nan 8.270 nan 0.000 0.429 126 I N 0.689 121.218 120.570 -0.069 0.000 2.252 126 I HA -0.236 3.926 4.170 -0.013 0.000 0.245 126 I C 2.094 178.165 176.117 -0.076 0.000 1.102 126 I CA 0.880 62.124 61.300 -0.093 0.000 1.385 126 I CB -0.143 37.755 38.000 -0.170 0.000 1.064 126 I HN 0.164 nan 8.210 nan 0.000 0.414 127 E N 0.732 120.887 120.200 -0.076 0.000 2.150 127 E HA -0.199 4.143 4.350 -0.013 0.000 0.193 127 E C 1.667 178.253 176.600 -0.023 0.000 0.985 127 E CA 1.065 57.434 56.400 -0.050 0.000 0.814 127 E CB -0.329 29.343 29.700 -0.048 0.000 0.752 127 E HN 0.476 nan 8.360 nan 0.000 0.466 128 D N 0.214 120.603 120.400 -0.019 0.000 2.097 128 D HA -0.111 4.521 4.640 -0.013 0.000 0.195 128 D C 2.122 178.437 176.300 0.026 0.000 0.989 128 D CA 0.731 54.732 54.000 0.002 0.000 0.827 128 D CB -0.248 40.548 40.800 -0.007 0.000 0.966 128 D HN 0.016 nan 8.370 nan 0.000 0.456 129 V N 0.628 120.544 119.914 0.003 0.000 2.343 129 V HA -0.191 3.921 4.120 -0.013 0.000 0.247 129 V C 2.649 178.776 176.094 0.054 0.000 1.051 129 V CA 0.949 63.267 62.300 0.030 0.000 1.036 129 V CB -0.453 31.346 31.823 -0.039 0.000 0.654 129 V HN 0.058 nan 8.190 nan 0.000 0.451 130 V N 0.454 120.372 119.914 0.006 0.000 2.332 130 V HA -0.300 3.812 4.120 -0.013 0.000 0.248 130 V C 2.706 178.800 176.094 0.000 0.000 1.055 130 V CA 2.140 64.437 62.300 -0.004 0.000 1.038 130 V CB -1.122 30.687 31.823 -0.023 0.000 0.651 130 V HN 0.576 nan 8.190 nan 0.000 0.450 131 A N -1.172 121.657 122.820 0.015 0.000 1.933 131 A HA -0.256 4.057 4.320 -0.013 0.000 0.218 131 A C 2.142 179.737 177.584 0.018 0.000 1.175 131 A CA 1.983 54.027 52.037 0.011 0.000 0.628 131 A CB -0.695 18.319 19.000 0.022 0.000 0.814 131 A HN 0.650 nan 8.150 nan 0.000 0.444 132 Y N 0.447 120.723 120.300 -0.040 0.000 2.163 132 Y HA -0.095 4.447 4.550 -0.013 0.000 0.288 132 Y C 1.893 177.766 175.900 -0.045 0.000 1.136 132 Y CA 1.706 59.782 58.100 -0.041 0.000 1.147 132 Y CB -0.317 38.117 38.460 -0.044 0.000 0.987 132 Y HN 0.199 nan 8.280 nan 0.000 0.509 133 L N -0.592 120.556 121.223 -0.126 0.000 2.191 133 L HA -0.242 4.090 4.340 -0.013 0.000 0.212 133 L C 2.185 178.930 176.870 -0.209 0.000 1.103 133 L CA 0.780 55.505 54.840 -0.191 0.000 0.769 133 L CB -0.463 41.561 42.059 -0.059 0.000 0.908 133 L HN 0.295 nan 8.230 nan 0.000 0.438 134 M N -0.562 118.947 119.600 -0.153 0.000 2.394 134 M HA -0.090 4.382 4.480 -0.013 0.000 0.264 134 M C 2.448 178.656 176.300 -0.154 0.000 1.073 134 M CA 1.658 56.886 55.300 -0.120 0.000 1.111 134 M CB -1.379 31.178 32.600 -0.073 0.000 1.401 134 M HN 0.391 nan 8.290 nan 0.000 0.448 135 T N -2.022 112.391 114.554 -0.234 0.000 3.072 135 T HA 0.005 4.347 4.350 -0.013 0.000 0.266 135 T C 1.039 175.596 174.700 -0.238 0.000 1.127 135 T CA 0.340 62.300 62.100 -0.233 0.000 1.107 135 T CB -0.505 68.196 68.868 -0.278 0.000 0.910 135 T HN 0.352 nan 8.240 nan 0.000 0.513 136 L N 3.264 124.326 121.223 -0.268 0.000 2.423 136 L HA 0.282 4.614 4.340 -0.013 0.000 0.249 136 L C 1.685 178.470 176.870 -0.142 0.000 1.276 136 L CA -0.256 54.456 54.840 -0.213 0.000 1.199 136 L CB -0.365 41.557 42.059 -0.229 0.000 1.407 136 L HN 0.413 nan 8.230 nan 0.000 0.410 137 T N -3.281 111.204 114.554 -0.114 0.000 3.037 137 T HA 0.329 4.671 4.350 -0.013 0.000 0.252 137 T C 0.703 175.360 174.700 -0.071 0.000 1.073 137 T CA 0.813 62.862 62.100 -0.085 0.000 1.091 137 T CB 0.453 69.280 68.868 -0.069 0.000 0.935 137 T HN 0.485 nan 8.240 nan 0.000 0.488 138 Q N 0.000 119.757 119.800 -0.071 0.000 2.315 138 Q HA 0.000 4.332 4.340 -0.013 0.000 0.214 138 Q CA 0.000 nan 55.803 nan 0.000 1.022 138 Q CB 0.000 nan 28.738 nan 0.000 1.108 138 Q HN 0.000 nan 8.270 nan 0.000 0.481