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 2dt9_1_B DATA FIRST_RESID 5 DATA SEQUENCE KAVTGVALDL DHAQIGLIGI PDQPGIAAKV FQALAERGIA VDMIIQGVPG DATA SEQUENCE HDPSRQQMAF TVKKDFAQEA LEALEPVLAE IGGEAILRPD IAKVSIVGVG DATA SEQUENCE LASTPEVPAK MFQAVASTGA NIEMIATSEV RISVIIPAEY AEAALRAVHQ DATA SEQUENCE AFE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.589 176.600 -0.018 0.000 0.988 5 K CA 0.000 56.292 56.287 0.009 0.000 0.838 5 K CB 0.000 32.512 32.500 0.019 0.000 1.064 6 A N 0.576 123.379 122.820 -0.028 0.000 1.898 6 A HA 0.355 4.675 4.320 0.000 0.000 0.214 6 A C 0.892 178.399 177.584 -0.127 0.000 1.183 6 A CA 1.751 53.749 52.037 -0.066 0.000 0.622 6 A CB 0.101 19.065 19.000 -0.061 0.000 0.824 6 A HN 1.133 nan 8.150 nan 0.000 0.444 7 V N 1.379 121.175 119.914 -0.197 0.000 2.406 7 V HA 0.295 4.415 4.120 0.000 0.000 0.272 7 V C 1.259 177.259 176.094 -0.157 0.000 1.043 7 V CA 0.632 62.751 62.300 -0.303 0.000 0.915 7 V CB 0.961 32.345 31.823 -0.732 0.000 0.988 7 V HN 0.628 nan 8.190 nan 0.000 0.466 8 T N 0.590 115.072 114.554 -0.120 0.000 2.975 8 T HA 0.415 4.765 4.350 0.000 0.000 0.257 8 T C 0.601 175.265 174.700 -0.060 0.000 1.003 8 T CA 0.415 62.476 62.100 -0.065 0.000 0.932 8 T CB 0.664 69.502 68.868 -0.050 0.000 1.087 8 T HN 0.872 nan 8.240 nan 0.000 0.512 9 G N 0.332 109.084 108.800 -0.081 0.000 2.718 9 G HA2 0.576 4.536 3.960 0.000 0.000 0.295 9 G HA3 0.576 4.536 3.960 0.000 0.000 0.295 9 G C -1.962 172.901 174.900 -0.063 0.000 1.421 9 G CA -0.624 44.437 45.100 -0.065 0.000 0.902 9 G HN 0.246 nan 8.290 nan 0.000 0.501 10 V N 0.205 120.095 119.914 -0.041 0.000 2.588 10 V HA 0.845 4.965 4.120 0.000 0.000 0.304 10 V C 0.250 176.342 176.094 -0.004 0.000 1.042 10 V CA -0.545 61.750 62.300 -0.009 0.000 0.877 10 V CB 1.260 33.102 31.823 0.031 0.000 0.996 10 V HN 1.330 nan 8.190 nan 0.000 0.425 11 A N 4.210 127.037 122.820 0.011 0.000 2.380 11 A HA 0.992 5.312 4.320 0.000 0.000 0.315 11 A C -1.492 176.113 177.584 0.036 0.000 1.101 11 A CA -0.650 51.398 52.037 0.018 0.000 0.771 11 A CB 1.816 20.824 19.000 0.013 0.000 1.287 11 A HN 0.944 nan 8.150 nan 0.000 0.436 12 L N 1.397 122.643 121.223 0.038 0.000 2.406 12 L HA 0.604 4.944 4.340 0.000 0.000 0.272 12 L C -1.520 175.384 176.870 0.057 0.000 0.980 12 L CA -0.188 54.682 54.840 0.051 0.000 0.831 12 L CB 1.869 43.957 42.059 0.049 0.000 1.253 12 L HN 0.703 nan 8.230 nan 0.000 0.406 13 D N 5.007 125.452 120.400 0.075 0.000 2.391 13 D HA 0.373 5.013 4.640 0.000 0.000 0.245 13 D C -0.262 176.106 176.300 0.115 0.000 1.069 13 D CA -0.191 53.873 54.000 0.106 0.000 0.831 13 D CB 1.697 42.586 40.800 0.148 0.000 1.204 13 D HN 0.723 nan 8.370 nan 0.000 0.503 14 L N 2.990 124.266 121.223 0.088 0.000 3.122 14 L HA 0.182 4.522 4.340 0.000 0.000 0.274 14 L C 0.623 177.516 176.870 0.038 0.000 1.222 14 L CA -0.105 54.777 54.840 0.069 0.000 1.028 14 L CB 0.594 42.679 42.059 0.044 0.000 1.386 14 L HN 0.340 nan 8.230 nan 0.000 0.578 15 D N -1.679 118.716 120.400 -0.008 0.000 2.755 15 D HA 0.094 4.734 4.640 0.000 0.000 0.257 15 D C 0.041 176.156 176.300 -0.309 0.000 1.291 15 D CA -0.216 53.706 54.000 -0.132 0.000 0.836 15 D CB 0.042 40.752 40.800 -0.150 0.000 1.059 15 D HN 0.245 nan 8.370 nan 0.000 0.486 16 H N -0.185 118.914 119.070 0.048 0.000 2.731 16 H HA 0.760 5.316 4.556 0.000 0.000 0.368 16 H C -0.473 174.881 175.328 0.043 0.000 1.168 16 H CA -0.803 55.277 56.048 0.054 0.000 1.181 16 H CB 2.131 31.922 29.762 0.049 0.000 1.743 16 H HN 0.201 nan 8.280 nan 0.000 0.547 17 A N 1.201 124.125 122.820 0.174 0.000 2.356 17 A HA 0.460 4.780 4.320 0.000 0.000 0.323 17 A C -0.964 176.650 177.584 0.050 0.000 1.119 17 A CA -0.776 51.313 52.037 0.087 0.000 0.790 17 A CB 1.508 20.549 19.000 0.068 0.000 1.273 17 A HN 0.673 nan 8.150 nan 0.000 0.452 18 Q N 1.445 121.235 119.800 -0.016 0.000 2.307 18 Q HA 0.647 4.987 4.340 0.000 0.000 0.262 18 Q C -1.658 174.224 176.000 -0.197 0.000 0.961 18 Q CA -0.339 55.407 55.803 -0.095 0.000 0.882 18 Q CB 0.928 29.629 28.738 -0.061 0.000 1.264 18 Q HN 0.688 nan 8.270 nan 0.000 0.446 19 I N 3.013 123.329 120.570 -0.423 0.000 2.389 19 I HA 0.464 4.634 4.170 0.000 0.000 0.288 19 I C 0.087 175.911 176.117 -0.487 0.000 0.999 19 I CA -0.818 60.165 61.300 -0.529 0.000 1.129 19 I CB 2.016 39.487 38.000 -0.881 0.000 1.288 19 I HN 0.714 nan 8.210 nan 0.000 0.444 20 G N 6.650 115.304 108.800 -0.243 0.000 2.415 20 G HA2 0.629 4.589 3.960 0.000 0.000 0.327 20 G HA3 0.629 4.589 3.960 0.000 0.000 0.327 20 G C -1.163 173.694 174.900 -0.072 0.000 1.182 20 G CA -0.408 44.611 45.100 -0.135 0.000 0.924 20 G HN 0.257 nan 8.290 nan 0.000 0.470 21 L N 3.766 124.981 121.223 -0.014 0.000 2.277 21 L HA 0.402 4.742 4.340 0.000 0.000 0.284 21 L C -0.224 176.659 176.870 0.022 0.000 1.028 21 L CA -1.002 53.852 54.840 0.023 0.000 0.835 21 L CB 1.085 43.187 42.059 0.071 0.000 1.215 21 L HN 0.302 nan 8.230 nan 0.000 0.425 22 I N 2.695 123.272 120.570 0.011 0.000 2.331 22 I HA 0.411 4.582 4.170 0.000 0.000 0.292 22 I C 1.260 177.386 176.117 0.015 0.000 0.998 22 I CA -0.600 60.706 61.300 0.011 0.000 1.267 22 I CB 0.760 38.762 38.000 0.003 0.000 1.386 22 I HN 0.763 nan 8.210 nan 0.000 0.476 23 G N 6.162 114.973 108.800 0.018 0.000 2.246 23 G HA2 -0.224 3.736 3.960 0.000 0.000 0.273 23 G HA3 -0.224 3.736 3.960 0.000 0.000 0.273 23 G C 0.122 175.033 174.900 0.018 0.000 1.055 23 G CA 0.463 45.573 45.100 0.016 0.000 0.851 23 G HN 0.773 nan 8.290 nan 0.000 0.500 24 I N -2.680 117.904 120.570 0.024 0.000 2.970 24 I HA 0.703 4.873 4.170 0.000 0.000 0.310 24 I C -2.106 174.026 176.117 0.024 0.000 1.010 24 I CA -3.081 58.234 61.300 0.026 0.000 1.228 24 I CB 0.953 38.974 38.000 0.036 0.000 1.433 24 I HN -0.111 nan 8.210 nan 0.000 0.573 25 P HA 0.064 nan 4.420 nan 0.000 0.271 25 P C -1.068 176.247 177.300 0.024 0.000 1.220 25 P CA 0.159 63.271 63.100 0.019 0.000 0.768 25 P CB 0.351 32.061 31.700 0.017 0.000 0.848 26 D N 3.704 124.116 120.400 0.020 0.000 2.631 26 D HA 0.059 4.700 4.640 0.000 0.000 0.227 26 D C -0.507 175.805 176.300 0.019 0.000 1.146 26 D CA 0.118 54.131 54.000 0.022 0.000 1.009 26 D CB -0.294 40.517 40.800 0.019 0.000 1.057 26 D HN 0.120 nan 8.370 nan 0.000 0.509 27 Q N 1.337 121.150 119.800 0.021 0.000 2.423 27 Q HA 0.455 4.795 4.340 0.000 0.000 0.278 27 Q C -2.415 173.598 176.000 0.021 0.000 1.097 27 Q CA -2.085 53.728 55.803 0.018 0.000 0.809 27 Q CB 1.347 30.094 28.738 0.015 0.000 1.391 27 Q HN 0.201 nan 8.270 nan 0.000 0.428 28 P HA 0.087 nan 4.420 nan 0.000 0.267 28 P C 0.662 177.975 177.300 0.021 0.000 1.200 28 P CA 1.108 64.219 63.100 0.017 0.000 0.772 28 P CB 0.356 32.064 31.700 0.012 0.000 0.855 29 G N 1.995 110.810 108.800 0.025 0.000 2.205 29 G HA2 -0.297 3.664 3.960 0.000 0.000 0.261 29 G HA3 -0.297 3.664 3.960 0.000 0.000 0.261 29 G C 0.998 175.922 174.900 0.040 0.000 0.980 29 G CA 0.135 45.253 45.100 0.029 0.000 0.632 29 G HN 0.444 nan 8.290 nan 0.000 0.533 30 I N 1.329 121.926 120.570 0.044 0.000 2.202 30 I HA -0.071 4.099 4.170 0.000 0.000 0.242 30 I C 3.237 179.405 176.117 0.084 0.000 1.091 30 I CA 2.119 63.451 61.300 0.053 0.000 1.368 30 I CB -1.544 36.485 38.000 0.049 0.000 1.058 30 I HN 0.398 nan 8.210 nan 0.000 0.410 31 A N 0.911 123.795 122.820 0.108 0.000 1.902 31 A HA -0.137 4.184 4.320 0.000 0.000 0.217 31 A C 2.579 180.301 177.584 0.230 0.000 1.181 31 A CA 2.011 54.165 52.037 0.195 0.000 0.623 31 A CB -0.784 18.300 19.000 0.141 0.000 0.818 31 A HN 0.419 nan 8.150 nan 0.000 0.443 32 A N -0.047 122.849 122.820 0.126 0.000 1.908 32 A HA -0.209 4.111 4.320 0.000 0.000 0.218 32 A C 2.142 179.786 177.584 0.101 0.000 1.181 32 A CA 2.135 54.236 52.037 0.106 0.000 0.627 32 A CB -0.497 18.536 19.000 0.055 0.000 0.818 32 A HN 0.591 nan 8.150 nan 0.000 0.445 33 K N -0.383 120.059 120.400 0.069 0.000 2.057 33 K HA -0.093 4.227 4.320 0.000 0.000 0.207 33 K C 1.783 178.389 176.600 0.011 0.000 1.049 33 K CA 1.612 57.920 56.287 0.036 0.000 0.931 33 K CB -0.262 32.254 32.500 0.026 0.000 0.714 33 K HN 0.218 nan 8.250 nan 0.000 0.440 34 V N 0.639 120.561 119.914 0.013 0.000 2.307 34 V HA -0.190 3.930 4.120 0.000 0.000 0.245 34 V C 1.816 177.732 176.094 -0.297 0.000 1.045 34 V CA 1.674 63.896 62.300 -0.130 0.000 1.024 34 V CB -0.463 31.270 31.823 -0.150 0.000 0.651 34 V HN 0.262 nan 8.190 nan 0.000 0.449 35 F N -0.731 119.180 119.950 -0.065 0.000 2.780 35 F HA 0.025 4.553 4.527 0.001 0.000 0.299 35 F C 2.409 178.166 175.800 -0.072 0.000 1.146 35 F CA 0.538 58.479 58.000 -0.098 0.000 1.428 35 F CB -0.108 38.834 39.000 -0.097 0.000 1.115 35 F HN 0.121 nan 8.300 nan 0.000 0.583 36 Q N -0.108 119.725 119.800 0.055 0.000 2.163 36 Q HA 0.045 4.386 4.340 0.000 0.000 0.198 36 Q C 2.555 178.548 176.000 -0.013 0.000 0.954 36 Q CA 1.073 56.893 55.803 0.028 0.000 0.851 36 Q CB -0.459 28.294 28.738 0.026 0.000 0.928 36 Q HN 0.390 nan 8.270 nan 0.000 0.459 37 A N 0.938 123.731 122.820 -0.046 0.000 1.933 37 A HA -0.130 4.190 4.320 0.000 0.000 0.218 37 A C 2.171 179.708 177.584 -0.078 0.000 1.175 37 A CA 1.032 53.033 52.037 -0.060 0.000 0.628 37 A CB -0.627 18.328 19.000 -0.075 0.000 0.814 37 A HN 0.295 nan 8.150 nan 0.000 0.444 38 L N -1.072 120.068 121.223 -0.138 0.000 2.109 38 L HA -0.120 4.221 4.340 0.000 0.000 0.207 38 L C 3.072 179.905 176.870 -0.062 0.000 1.086 38 L CA 0.857 55.609 54.840 -0.146 0.000 0.760 38 L CB -0.530 41.347 42.059 -0.302 0.000 0.910 38 L HN 0.435 nan 8.230 nan 0.000 0.437 39 A N 0.229 123.031 122.820 -0.030 0.000 1.873 39 A HA -0.212 4.108 4.320 0.000 0.000 0.215 39 A C 2.114 179.697 177.584 -0.003 0.000 1.186 39 A CA 1.533 53.568 52.037 -0.003 0.000 0.616 39 A CB -0.444 18.566 19.000 0.015 0.000 0.823 39 A HN 0.420 nan 8.150 nan 0.000 0.442 40 E N -0.886 119.311 120.200 -0.006 0.000 2.267 40 E HA -0.170 4.180 4.350 0.000 0.000 0.197 40 E C 1.452 178.053 176.600 0.002 0.000 0.998 40 E CA 0.879 57.278 56.400 -0.001 0.000 0.830 40 E CB -0.018 29.679 29.700 -0.004 0.000 0.751 40 E HN 0.273 nan 8.360 nan 0.000 0.491 41 R N -0.765 119.735 120.500 0.000 0.000 2.362 41 R HA 0.157 4.498 4.340 0.000 0.000 0.227 41 R C 0.851 177.167 176.300 0.027 0.000 0.905 41 R CA 0.401 56.508 56.100 0.012 0.000 1.067 41 R CB 0.104 30.411 30.300 0.010 0.000 1.078 41 R HN 0.196 nan 8.270 nan 0.000 0.516 42 G N 1.160 109.972 108.800 0.019 0.000 2.225 42 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 42 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 42 G C 0.020 174.939 174.900 0.033 0.000 1.024 42 G CA 0.207 45.322 45.100 0.025 0.000 0.784 42 G HN 0.326 nan 8.290 nan 0.000 0.507 43 I N 1.164 121.746 120.570 0.020 0.000 2.312 43 I HA 0.521 4.691 4.170 0.000 0.000 0.291 43 I C 0.871 176.964 176.117 -0.039 0.000 1.031 43 I CA -0.238 61.074 61.300 0.021 0.000 1.293 43 I CB 1.309 39.329 38.000 0.033 0.000 1.403 43 I HN 0.293 nan 8.210 nan 0.000 0.484 44 A N 6.865 129.638 122.820 -0.079 0.000 2.295 44 A HA 0.781 5.101 4.320 0.000 0.000 0.318 44 A C -0.260 177.295 177.584 -0.049 0.000 1.134 44 A CA -0.465 51.526 52.037 -0.078 0.000 0.827 44 A CB 1.262 20.193 19.000 -0.114 0.000 1.136 44 A HN 0.602 nan 8.150 nan 0.000 0.493 45 V N -1.244 118.672 119.914 0.003 0.000 3.046 45 V HA 0.649 4.769 4.120 0.000 0.000 0.316 45 V C -0.351 175.791 176.094 0.081 0.000 1.104 45 V CA -0.557 61.797 62.300 0.089 0.000 1.006 45 V CB 2.060 33.952 31.823 0.114 0.000 1.058 45 V HN 0.783 nan 8.190 nan 0.000 0.440 46 D N 0.710 121.175 120.400 0.109 0.000 2.455 46 D HA 0.289 4.930 4.640 0.000 0.000 0.228 46 D C 0.135 176.437 176.300 0.002 0.000 1.070 46 D CA 0.835 54.859 54.000 0.042 0.000 0.881 46 D CB 1.277 42.099 40.800 0.036 0.000 1.087 46 D HN 0.601 nan 8.370 nan 0.000 0.498 47 M N 1.012 120.634 119.600 0.036 0.000 2.378 47 M HA 0.410 4.890 4.480 0.000 0.000 0.289 47 M C -2.010 174.361 176.300 0.119 0.000 1.136 47 M CA -0.437 54.880 55.300 0.029 0.000 0.917 47 M CB 2.848 35.430 32.600 -0.030 0.000 1.669 47 M HN -0.292 nan 8.290 nan 0.000 0.461 48 I N 5.451 126.068 120.570 0.078 0.000 2.466 48 I HA 0.508 4.678 4.170 0.000 0.000 0.289 48 I C -1.167 174.994 176.117 0.074 0.000 1.026 48 I CA -0.610 60.766 61.300 0.127 0.000 1.078 48 I CB 2.006 40.001 38.000 -0.009 0.000 1.249 48 I HN 0.620 nan 8.210 nan 0.000 0.429 49 I N 5.870 126.505 120.570 0.109 0.000 2.478 49 I HA 0.376 4.546 4.170 0.000 0.000 0.287 49 I C -0.744 175.416 176.117 0.072 0.000 1.042 49 I CA -0.436 60.902 61.300 0.064 0.000 1.067 49 I CB 2.032 40.057 38.000 0.043 0.000 1.233 49 I HN 0.570 nan 8.210 nan 0.000 0.431 50 Q N 4.770 124.600 119.800 0.050 0.000 2.275 50 Q HA 0.629 4.969 4.340 0.000 0.000 0.266 50 Q C -0.825 175.193 176.000 0.030 0.000 1.002 50 Q CA -0.494 55.339 55.803 0.050 0.000 0.761 50 Q CB 2.434 31.206 28.738 0.058 0.000 1.255 50 Q HN 0.862 nan 8.270 nan 0.000 0.446 51 G N 1.177 109.993 108.800 0.025 0.000 2.702 51 G HA2 0.565 4.525 3.960 0.000 0.000 0.254 51 G HA3 0.565 4.525 3.960 0.000 0.000 0.254 51 G C -0.179 174.732 174.900 0.018 0.000 1.380 51 G CA -0.225 44.885 45.100 0.017 0.000 1.042 51 G HN 0.627 nan 8.290 nan 0.000 0.557 52 V N -0.849 119.074 119.914 0.015 0.000 2.924 52 V HA 0.461 4.581 4.120 0.000 0.000 0.305 52 V C -1.723 174.383 176.094 0.020 0.000 1.073 52 V CA -1.516 60.794 62.300 0.017 0.000 1.098 52 V CB 0.596 32.428 31.823 0.016 0.000 1.000 52 V HN 0.621 nan 8.190 nan 0.000 0.484 53 P HA 0.305 nan 4.420 nan 0.000 0.272 53 P C 0.307 177.627 177.300 0.033 0.000 1.240 53 P CA 0.212 63.327 63.100 0.026 0.000 0.791 53 P CB 0.579 32.293 31.700 0.023 0.000 0.978 54 G N -1.050 107.774 108.800 0.040 0.000 2.509 54 G HA2 0.026 3.986 3.960 0.000 0.000 0.269 54 G HA3 0.026 3.986 3.960 0.000 0.000 0.269 54 G C 0.965 175.927 174.900 0.104 0.000 1.416 54 G CA -0.257 44.880 45.100 0.062 0.000 1.052 54 G HN 0.735 nan 8.290 nan 0.000 0.542 55 H N -1.021 118.048 119.070 -0.000 0.000 2.492 55 H HA -0.122 4.434 4.556 0.000 0.000 0.296 55 H C -0.100 175.229 175.328 0.001 0.000 1.095 55 H CA 1.264 57.312 56.048 0.000 0.000 1.281 55 H CB 0.384 30.145 29.762 -0.001 0.000 1.374 55 H HN 0.292 nan 8.280 nan 0.000 0.545 56 D N 0.211 120.616 120.400 0.009 0.000 2.485 56 D HA 0.089 4.729 4.640 0.000 0.000 0.256 56 D C -1.610 174.680 176.300 -0.015 0.000 1.141 56 D CA -2.400 51.569 54.000 -0.051 0.000 0.942 56 D CB 0.915 41.695 40.800 -0.034 0.000 1.003 56 D HN 0.186 nan 8.370 nan 0.000 0.507 57 P HA -0.141 nan 4.420 nan 0.000 0.228 57 P C 0.979 178.279 177.300 -0.001 0.000 1.151 57 P CA 0.582 63.682 63.100 -0.000 0.000 0.770 57 P CB 0.139 31.840 31.700 0.000 0.000 0.786 58 S N -1.765 113.930 115.700 -0.009 0.000 2.481 58 S HA 0.021 4.492 4.470 0.000 0.000 0.231 58 S C 1.098 175.700 174.600 0.003 0.000 0.996 58 S CA 0.022 58.219 58.200 -0.005 0.000 0.942 58 S CB -0.312 62.882 63.200 -0.011 0.000 0.768 58 S HN 0.022 nan 8.310 nan 0.000 0.520 59 R N 0.562 121.065 120.500 0.005 0.000 2.832 59 R HA 0.649 4.989 4.340 0.000 0.000 0.271 59 R C -0.445 175.866 176.300 0.018 0.000 0.996 59 R CA -0.566 55.541 56.100 0.012 0.000 0.977 59 R CB 0.592 30.899 30.300 0.011 0.000 1.168 59 R HN 0.212 nan 8.270 nan 0.000 0.482 60 Q N 0.913 120.728 119.800 0.025 0.000 2.484 60 Q HA 0.404 4.745 4.340 0.000 0.000 0.285 60 Q C -1.123 174.899 176.000 0.036 0.000 1.097 60 Q CA -0.973 54.848 55.803 0.031 0.000 0.802 60 Q CB 2.657 31.417 28.738 0.037 0.000 1.444 60 Q HN 0.330 nan 8.270 nan 0.000 0.429 61 Q N 0.778 120.601 119.800 0.038 0.000 2.309 61 Q HA 0.669 5.010 4.340 0.000 0.000 0.264 61 Q C -0.755 175.281 176.000 0.060 0.000 1.008 61 Q CA 0.124 55.951 55.803 0.039 0.000 0.853 61 Q CB 2.215 30.968 28.738 0.026 0.000 1.314 61 Q HN 0.473 nan 8.270 nan 0.000 0.448 62 M N 0.796 120.444 119.600 0.079 0.000 2.550 62 M HA 0.911 5.391 4.480 0.000 0.000 0.292 62 M C -1.312 175.060 176.300 0.121 0.000 1.221 62 M CA -0.990 54.388 55.300 0.131 0.000 0.873 62 M CB 2.564 35.285 32.600 0.202 0.000 1.727 62 M HN 0.666 nan 8.290 nan 0.000 0.459 63 A N 1.948 124.861 122.820 0.154 0.000 2.572 63 A HA 0.988 5.308 4.320 0.000 0.000 0.295 63 A C -1.783 175.930 177.584 0.214 0.000 1.072 63 A CA -0.579 51.498 52.037 0.067 0.000 0.691 63 A CB 1.509 20.507 19.000 -0.004 0.000 1.291 63 A HN 0.850 nan 8.150 nan 0.000 0.404 64 F N -1.074 118.929 119.950 0.087 0.000 2.668 64 F HA 0.820 5.347 4.527 0.000 0.000 0.309 64 F C -0.228 175.612 175.800 0.066 0.000 1.117 64 F CA -0.364 57.699 58.000 0.104 0.000 0.951 64 F CB 1.266 40.382 39.000 0.194 0.000 1.323 64 F HN 0.707 nan 8.300 nan 0.000 0.451 65 T N 0.060 114.770 114.554 0.259 0.000 2.918 65 T HA 0.826 5.177 4.350 0.000 0.000 0.286 65 T C -1.272 173.626 174.700 0.331 0.000 1.026 65 T CA -0.873 61.323 62.100 0.161 0.000 1.031 65 T CB 1.770 70.634 68.868 -0.007 0.000 1.046 65 T HN 1.282 nan 8.240 nan 0.000 0.479 66 V N 0.613 120.732 119.914 0.341 0.000 3.147 66 V HA 0.611 4.731 4.120 0.000 0.000 0.306 66 V C -1.237 175.028 176.094 0.286 0.000 1.209 66 V CA -1.201 61.300 62.300 0.335 0.000 1.023 66 V CB 2.382 34.404 31.823 0.331 0.000 1.059 66 V HN 0.997 nan 8.190 nan 0.000 0.435 67 K N 2.690 123.178 120.400 0.146 0.000 2.489 67 K HA 0.141 4.461 4.320 0.000 0.000 0.278 67 K C 1.079 177.788 176.600 0.182 0.000 1.000 67 K CA 0.604 56.919 56.287 0.047 0.000 1.012 67 K CB 0.296 32.831 32.500 0.058 0.000 0.903 67 K HN 0.604 nan 8.250 nan 0.000 0.485 68 K N 1.429 121.881 120.400 0.087 0.000 2.059 68 K HA -0.221 4.099 4.320 0.000 0.000 0.212 68 K C 0.841 177.507 176.600 0.111 0.000 1.050 68 K CA 1.974 58.315 56.287 0.089 0.000 0.927 68 K CB -0.003 32.520 32.500 0.039 0.000 0.714 68 K HN 0.562 nan 8.250 nan 0.000 0.447 69 D N -0.328 120.152 120.400 0.133 0.000 2.309 69 D HA -0.113 4.528 4.640 0.000 0.000 0.212 69 D C 0.954 177.165 176.300 -0.149 0.000 0.968 69 D CA 1.033 55.021 54.000 -0.019 0.000 0.882 69 D CB 0.009 40.744 40.800 -0.108 0.000 0.918 69 D HN 0.195 nan 8.370 nan 0.000 0.503 70 F N 0.042 120.009 119.950 0.028 0.000 2.653 70 F HA 0.363 4.890 4.527 0.000 0.000 0.304 70 F C 2.013 177.850 175.800 0.062 0.000 1.092 70 F CA -0.531 57.496 58.000 0.044 0.000 1.279 70 F CB -0.159 38.874 39.000 0.054 0.000 1.044 70 F HN -0.147 nan 8.300 nan 0.000 0.564 71 A N 0.018 122.954 122.820 0.193 0.000 1.865 71 A HA -0.265 4.056 4.320 0.000 0.000 0.217 71 A C 2.193 179.836 177.584 0.098 0.000 1.191 71 A CA 1.923 54.043 52.037 0.139 0.000 0.623 71 A CB -0.628 18.423 19.000 0.084 0.000 0.826 71 A HN 0.302 nan 8.150 nan 0.000 0.444 72 Q N -0.312 119.521 119.800 0.054 0.000 2.124 72 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 72 Q C 1.934 177.959 176.000 0.042 0.000 0.977 72 Q CA 2.132 57.954 55.803 0.032 0.000 0.850 72 Q CB -0.330 28.410 28.738 0.003 0.000 0.901 72 Q HN 0.802 nan 8.270 nan 0.000 0.429 73 E N -1.141 119.088 120.200 0.049 0.000 2.110 73 E HA -0.178 4.172 4.350 0.000 0.000 0.193 73 E C 1.668 178.322 176.600 0.091 0.000 0.988 73 E CA 1.009 57.444 56.400 0.059 0.000 0.804 73 E CB -0.176 29.563 29.700 0.065 0.000 0.745 73 E HN 0.414 nan 8.360 nan 0.000 0.458 74 A N 0.858 123.762 122.820 0.140 0.000 1.898 74 A HA -0.119 4.201 4.320 0.000 0.000 0.216 74 A C 2.174 179.838 177.584 0.134 0.000 1.181 74 A CA 1.001 53.135 52.037 0.162 0.000 0.620 74 A CB -0.591 18.588 19.000 0.298 0.000 0.819 74 A HN 0.309 nan 8.150 nan 0.000 0.442 75 L N -0.616 120.672 121.223 0.109 0.000 2.046 75 L HA -0.211 4.129 4.340 0.000 0.000 0.208 75 L C 2.601 179.498 176.870 0.045 0.000 1.077 75 L CA 1.654 56.536 54.840 0.071 0.000 0.747 75 L CB -0.581 41.503 42.059 0.043 0.000 0.896 75 L HN 0.486 nan 8.230 nan 0.000 0.432 76 E N 0.183 120.406 120.200 0.038 0.000 2.072 76 E HA -0.191 4.159 4.350 0.000 0.000 0.191 76 E C 2.271 178.883 176.600 0.019 0.000 0.985 76 E CA 1.081 57.494 56.400 0.023 0.000 0.801 76 E CB -0.201 29.510 29.700 0.018 0.000 0.750 76 E HN 0.487 nan 8.360 nan 0.000 0.452 77 A N 0.923 123.756 122.820 0.023 0.000 2.070 77 A HA -0.106 4.215 4.320 0.000 0.000 0.220 77 A C 2.012 179.592 177.584 -0.007 0.000 1.159 77 A CA 0.941 52.981 52.037 0.006 0.000 0.656 77 A CB -0.303 18.697 19.000 0.001 0.000 0.800 77 A HN 0.144 nan 8.150 nan 0.000 0.453 78 L N -1.507 119.719 121.223 0.006 0.000 2.554 78 L HA 0.050 4.391 4.340 0.000 0.000 0.225 78 L C 2.052 178.925 176.870 0.005 0.000 1.104 78 L CA 0.168 55.007 54.840 -0.001 0.000 0.866 78 L CB -0.252 41.822 42.059 0.026 0.000 1.047 78 L HN 0.407 nan 8.230 nan 0.000 0.468 79 E N 1.131 121.336 120.200 0.008 0.000 2.070 79 E HA -0.223 4.127 4.350 0.000 0.000 0.197 79 E C -0.605 175.997 176.600 0.003 0.000 1.004 79 E CA 1.716 58.120 56.400 0.007 0.000 0.805 79 E CB -0.764 28.940 29.700 0.007 0.000 0.744 79 E HN 0.451 nan 8.360 nan 0.000 0.451 80 P HA -0.101 nan 4.420 nan 0.000 0.217 80 P C 1.592 178.891 177.300 -0.002 0.000 1.150 80 P CA 1.076 64.176 63.100 -0.001 0.000 0.832 80 P CB 0.049 31.747 31.700 -0.002 0.000 0.787 81 V N 0.804 120.715 119.914 -0.006 0.000 2.295 81 V HA -0.188 3.932 4.120 0.000 0.000 0.246 81 V C 2.759 178.853 176.094 0.000 0.000 1.049 81 V CA 1.421 63.717 62.300 -0.006 0.000 1.024 81 V CB -1.184 30.628 31.823 -0.018 0.000 0.648 81 V HN 0.018 nan 8.190 nan 0.000 0.447 82 L N 0.080 121.305 121.223 0.003 0.000 2.201 82 L HA -0.065 4.275 4.340 0.000 0.000 0.212 82 L C 2.670 179.544 176.870 0.006 0.000 1.105 82 L CA 2.071 56.915 54.840 0.007 0.000 0.775 82 L CB -1.739 40.326 42.059 0.009 0.000 0.913 82 L HN 0.403 nan 8.230 nan 0.000 0.440 83 A N -0.296 122.526 122.820 0.004 0.000 1.930 83 A HA -0.218 4.102 4.320 0.000 0.000 0.217 83 A C 2.346 179.932 177.584 0.004 0.000 1.175 83 A CA 1.621 53.660 52.037 0.004 0.000 0.627 83 A CB -0.311 18.690 19.000 0.003 0.000 0.815 83 A HN 0.479 nan 8.150 nan 0.000 0.443 84 E N 0.198 120.400 120.200 0.004 0.000 2.021 84 E HA -0.116 4.234 4.350 0.000 0.000 0.189 84 E C 1.960 178.564 176.600 0.006 0.000 0.980 84 E CA 1.346 57.749 56.400 0.004 0.000 0.803 84 E CB -0.242 29.460 29.700 0.004 0.000 0.766 84 E HN 0.725 nan 8.360 nan 0.000 0.449 85 I N -2.177 118.397 120.570 0.007 0.000 3.251 85 I HA 0.296 4.466 4.170 0.000 0.000 0.277 85 I C 0.844 176.967 176.117 0.010 0.000 1.268 85 I CA 0.616 61.922 61.300 0.010 0.000 1.449 85 I CB -0.111 37.897 38.000 0.013 0.000 1.083 85 I HN 0.181 nan 8.210 nan 0.000 0.464 86 G N 0.639 109.444 108.800 0.009 0.000 2.716 86 G HA2 0.332 4.292 3.960 0.000 0.000 0.686 86 G HA3 0.332 4.292 3.960 0.000 0.000 0.686 86 G C -0.103 174.803 174.900 0.011 0.000 1.337 86 G CA -0.445 44.660 45.100 0.008 0.000 0.829 86 G HN 1.565 nan 8.290 nan 0.000 0.599 87 G N 0.025 108.831 108.800 0.009 0.000 2.373 87 G HA2 0.647 4.607 3.960 0.000 0.000 0.634 87 G HA3 0.647 4.607 3.960 0.000 0.000 0.634 87 G C -0.523 174.382 174.900 0.009 0.000 1.267 87 G CA 0.555 45.661 45.100 0.011 0.000 1.008 87 G HN 2.622 nan 8.290 nan 0.000 0.497 88 E N -1.186 119.019 120.200 0.008 0.000 2.390 88 E HA 0.719 5.069 4.350 0.000 0.000 0.277 88 E C -0.395 176.206 176.600 0.001 0.000 0.939 88 E CA -0.659 55.744 56.400 0.004 0.000 0.769 88 E CB 1.879 31.580 29.700 0.002 0.000 1.251 88 E HN 1.844 nan 8.360 nan 0.000 0.450 89 A N 3.107 125.926 122.820 -0.002 0.000 2.292 89 A HA 0.656 4.976 4.320 0.000 0.000 0.319 89 A C -0.574 176.995 177.584 -0.024 0.000 1.206 89 A CA -0.737 51.292 52.037 -0.013 0.000 0.835 89 A CB 0.346 19.345 19.000 -0.002 0.000 1.164 89 A HN 0.593 nan 8.150 nan 0.000 0.505 90 I N 2.777 123.321 120.570 -0.044 0.000 2.436 90 I HA 0.270 4.440 4.170 0.000 0.000 0.289 90 I C -0.906 175.173 176.117 -0.064 0.000 1.010 90 I CA -0.713 60.561 61.300 -0.042 0.000 1.098 90 I CB 1.828 39.807 38.000 -0.034 0.000 1.266 90 I HN 0.595 nan 8.210 nan 0.000 0.434 91 L N 7.507 128.701 121.223 -0.048 0.000 2.289 91 L HA 0.520 4.860 4.340 0.000 0.000 0.285 91 L C -0.532 176.316 176.870 -0.037 0.000 1.049 91 L CA 0.004 54.813 54.840 -0.052 0.000 0.804 91 L CB 0.580 42.621 42.059 -0.030 0.000 1.195 91 L HN 0.443 nan 8.230 nan 0.000 0.428 92 R N 6.344 126.820 120.500 -0.040 0.000 2.415 92 R HA 0.440 4.780 4.340 0.000 0.000 0.292 92 R C -2.651 173.646 176.300 -0.006 0.000 1.295 92 R CA -1.848 54.240 56.100 -0.019 0.000 1.137 92 R CB 1.050 31.337 30.300 -0.022 0.000 1.135 92 R HN 0.499 nan 8.270 nan 0.000 0.560 93 P HA 0.116 nan 4.420 nan 0.000 0.276 93 P C -0.746 176.568 177.300 0.023 0.000 1.252 93 P CA -0.113 62.997 63.100 0.016 0.000 0.802 93 P CB 0.786 32.493 31.700 0.013 0.000 1.035 94 D N -0.525 119.895 120.400 0.033 0.000 2.737 94 D HA -0.164 4.476 4.640 0.000 0.000 0.238 94 D C 0.399 176.724 176.300 0.041 0.000 1.157 94 D CA 0.866 54.887 54.000 0.035 0.000 0.694 94 D CB -1.572 39.241 40.800 0.022 0.000 1.021 94 D HN 0.423 nan 8.370 nan 0.000 0.420 95 I N -3.321 117.282 120.570 0.055 0.000 2.783 95 I HA 0.711 4.882 4.170 0.000 0.000 0.312 95 I C 0.295 176.454 176.117 0.071 0.000 0.988 95 I CA -1.063 60.270 61.300 0.056 0.000 1.182 95 I CB 1.634 39.663 38.000 0.050 0.000 1.368 95 I HN 0.052 nan 8.210 nan 0.000 0.511 96 A N 3.510 126.372 122.820 0.070 0.000 2.342 96 A HA 0.559 4.879 4.320 0.000 0.000 0.323 96 A C -0.620 177.008 177.584 0.073 0.000 1.125 96 A CA -0.757 51.326 52.037 0.077 0.000 0.785 96 A CB 1.197 20.244 19.000 0.079 0.000 1.221 96 A HN 0.764 nan 8.150 nan 0.000 0.463 97 K N 2.837 123.283 120.400 0.076 0.000 2.339 97 K HA 0.559 4.879 4.320 0.000 0.000 0.264 97 K C -1.557 175.081 176.600 0.064 0.000 0.986 97 K CA -0.271 56.053 56.287 0.061 0.000 0.866 97 K CB 1.255 33.782 32.500 0.045 0.000 1.103 97 K HN 0.463 nan 8.250 nan 0.000 0.441 98 V N 3.029 122.984 119.914 0.069 0.000 2.435 98 V HA 0.381 4.501 4.120 0.000 0.000 0.290 98 V C -0.465 175.672 176.094 0.072 0.000 1.030 98 V CA -0.511 61.834 62.300 0.074 0.000 0.881 98 V CB 1.724 33.602 31.823 0.091 0.000 0.983 98 V HN 0.808 nan 8.190 nan 0.000 0.445 99 S N 4.794 120.527 115.700 0.055 0.000 2.599 99 S HA 0.762 5.232 4.470 0.000 0.000 0.287 99 S C -0.577 174.031 174.600 0.014 0.000 1.105 99 S CA -0.643 57.579 58.200 0.038 0.000 0.899 99 S CB 2.022 65.234 63.200 0.020 0.000 1.100 99 S HN 0.681 nan 8.310 nan 0.000 0.482 100 I N -0.792 119.765 120.570 -0.022 0.000 2.493 100 I HA 0.867 5.037 4.170 0.000 0.000 0.298 100 I C -1.097 174.960 176.117 -0.100 0.000 0.998 100 I CA -1.093 60.150 61.300 -0.096 0.000 1.137 100 I CB 1.475 39.345 38.000 -0.216 0.000 1.310 100 I HN 0.232 nan 8.210 nan 0.000 0.445 101 V N 4.133 123.979 119.914 -0.112 0.000 2.604 101 V HA 0.988 5.108 4.120 0.000 0.000 0.305 101 V C 0.452 176.479 176.094 -0.111 0.000 1.043 101 V CA 0.073 62.320 62.300 -0.088 0.000 0.888 101 V CB 1.041 32.830 31.823 -0.058 0.000 0.995 101 V HN 1.222 nan 8.190 nan 0.000 0.429 102 G N 2.172 110.916 108.800 -0.093 0.000 2.392 102 G HA2 0.456 4.416 3.960 0.000 0.000 0.260 102 G HA3 0.456 4.416 3.960 0.000 0.000 0.260 102 G C -1.819 173.040 174.900 -0.069 0.000 1.226 102 G CA 0.161 45.207 45.100 -0.091 0.000 0.913 102 G HN 0.965 nan 8.290 nan 0.000 0.483 103 V N 0.223 120.098 119.914 -0.065 0.000 2.656 103 V HA 0.665 4.785 4.120 0.000 0.000 0.307 103 V C 0.984 177.050 176.094 -0.046 0.000 1.051 103 V CA 1.191 63.463 62.300 -0.047 0.000 0.893 103 V CB 0.953 32.755 31.823 -0.035 0.000 0.999 103 V HN 2.821 nan 8.190 nan 0.000 0.426 104 G N 5.490 114.267 108.800 -0.038 0.000 2.305 104 G HA2 -0.250 3.710 3.960 0.000 0.000 0.287 104 G HA3 -0.250 3.710 3.960 0.000 0.000 0.287 104 G C 0.448 175.324 174.900 -0.041 0.000 1.036 104 G CA 0.925 46.006 45.100 -0.032 0.000 0.887 104 G HN 0.871 nan 8.290 nan 0.000 0.505 105 L N -0.473 120.717 121.223 -0.056 0.000 1.973 105 L HA -0.027 4.314 4.340 0.000 0.000 0.208 105 L C 3.261 180.098 176.870 -0.056 0.000 1.073 105 L CA 1.833 56.627 54.840 -0.077 0.000 0.746 105 L CB -1.073 40.923 42.059 -0.105 0.000 0.891 105 L HN 0.405 nan 8.230 nan 0.000 0.433 106 A N 0.419 123.215 122.820 -0.040 0.000 1.948 106 A HA -0.234 4.086 4.320 0.000 0.000 0.220 106 A C 2.363 179.939 177.584 -0.013 0.000 1.177 106 A CA 2.239 54.264 52.037 -0.021 0.000 0.636 106 A CB -0.764 18.237 19.000 0.002 0.000 0.815 106 A HN 0.579 nan 8.150 nan 0.000 0.449 107 S N -1.718 113.973 115.700 -0.014 0.000 2.603 107 S HA 0.102 4.572 4.470 0.000 0.000 0.220 107 S C 0.405 175.000 174.600 -0.008 0.000 0.967 107 S CA 0.546 58.741 58.200 -0.007 0.000 0.920 107 S CB -0.409 62.787 63.200 -0.007 0.000 0.773 107 S HN 0.283 nan 8.310 nan 0.000 0.529 108 T N 5.077 119.624 114.554 -0.012 0.000 2.853 108 T HA 0.330 4.680 4.350 0.000 0.000 0.317 108 T C -1.672 173.026 174.700 -0.002 0.000 1.059 108 T CA -1.494 60.603 62.100 -0.005 0.000 0.954 108 T CB 1.573 70.438 68.868 -0.004 0.000 0.994 108 T HN 0.119 nan 8.240 nan 0.000 0.479 109 P HA -0.312 nan 4.420 nan 0.000 0.222 109 P C 1.335 178.633 177.300 -0.004 0.000 1.159 109 P CA 1.742 64.842 63.100 0.000 0.000 0.920 109 P CB 0.292 31.994 31.700 0.004 0.000 0.793 110 E N -0.328 119.876 120.200 0.007 0.000 2.265 110 E HA -0.094 4.256 4.350 0.000 0.000 0.196 110 E C 1.898 178.516 176.600 0.030 0.000 0.996 110 E CA 0.883 57.288 56.400 0.007 0.000 0.832 110 E CB -1.065 28.645 29.700 0.016 0.000 0.756 110 E HN 0.061 nan 8.360 nan 0.000 0.491 111 V N 2.242 122.192 119.914 0.061 0.000 2.237 111 V HA -0.171 3.949 4.120 0.000 0.000 0.245 111 V C -0.386 175.704 176.094 -0.007 0.000 1.046 111 V CA 2.240 64.623 62.300 0.138 0.000 1.007 111 V CB -1.356 30.484 31.823 0.027 0.000 0.638 111 V HN 0.338 nan 8.190 nan 0.000 0.445 112 P HA -0.143 nan 4.420 nan 0.000 0.218 112 P C 1.603 178.511 177.300 -0.653 0.000 1.149 112 P CA 2.128 64.865 63.100 -0.605 0.000 0.817 112 P CB -0.091 31.356 31.700 -0.420 0.000 0.785 113 A N 0.981 123.662 122.820 -0.231 0.000 1.877 113 A HA -0.204 4.116 4.320 0.000 0.000 0.216 113 A C 2.277 179.796 177.584 -0.109 0.000 1.186 113 A CA 1.956 53.936 52.037 -0.095 0.000 0.620 113 A CB -1.123 17.856 19.000 -0.035 0.000 0.822 113 A HN 0.151 nan 8.150 nan 0.000 0.443 114 K N -1.132 119.183 120.400 -0.143 0.000 2.057 114 K HA -0.077 4.243 4.320 0.000 0.000 0.206 114 K C 2.210 178.688 176.600 -0.204 0.000 1.050 114 K CA 1.502 57.642 56.287 -0.244 0.000 0.935 114 K CB -0.273 31.927 32.500 -0.500 0.000 0.715 114 K HN 0.598 nan 8.250 nan 0.000 0.439 115 M N 0.285 119.841 119.600 -0.074 0.000 2.086 115 M HA -0.159 4.321 4.480 0.000 0.000 0.261 115 M C 1.491 177.854 176.300 0.105 0.000 1.067 115 M CA 1.771 57.109 55.300 0.064 0.000 1.116 115 M CB -0.027 32.583 32.600 0.015 0.000 1.348 115 M HN 0.003 nan 8.290 nan 0.000 0.407 116 F N 0.578 120.558 119.950 0.050 0.000 2.234 116 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 116 F C 2.612 178.405 175.800 -0.012 0.000 1.087 116 F CA 1.188 59.197 58.000 0.016 0.000 1.340 116 F CB -1.583 37.424 39.000 0.011 0.000 1.031 116 F HN 0.302 nan 8.300 nan 0.000 0.500 117 Q N 0.976 120.857 119.800 0.135 0.000 2.123 117 Q HA -0.017 4.323 4.340 0.000 0.000 0.199 117 Q C 2.194 178.205 176.000 0.017 0.000 0.966 117 Q CA 1.800 57.632 55.803 0.048 0.000 0.845 117 Q CB -0.626 28.109 28.738 -0.006 0.000 0.907 117 Q HN 0.261 nan 8.270 nan 0.000 0.439 118 A N -0.336 122.485 122.820 0.002 0.000 1.902 118 A HA -0.119 4.201 4.320 0.000 0.000 0.217 118 A C 2.290 179.893 177.584 0.033 0.000 1.181 118 A CA 1.705 53.740 52.037 -0.003 0.000 0.623 118 A CB -0.900 18.092 19.000 -0.015 0.000 0.818 118 A HN 0.262 nan 8.150 nan 0.000 0.443 119 V N -0.128 119.829 119.914 0.072 0.000 2.295 119 V HA -0.254 3.866 4.120 0.000 0.000 0.246 119 V C 3.060 179.143 176.094 -0.018 0.000 1.049 119 V CA 1.971 64.302 62.300 0.052 0.000 1.024 119 V CB -1.242 30.639 31.823 0.096 0.000 0.648 119 V HN 0.618 nan 8.190 nan 0.000 0.447 120 A N 0.761 123.576 122.820 -0.008 0.000 1.933 120 A HA -0.213 4.107 4.320 0.000 0.000 0.218 120 A C 2.510 180.060 177.584 -0.056 0.000 1.175 120 A CA 2.145 54.151 52.037 -0.052 0.000 0.628 120 A CB -0.794 18.193 19.000 -0.021 0.000 0.814 120 A HN 0.712 nan 8.150 nan 0.000 0.444 121 S N -0.090 115.595 115.700 -0.025 0.000 2.465 121 S HA -0.164 4.306 4.470 0.000 0.000 0.241 121 S C 1.749 176.344 174.600 -0.008 0.000 1.000 121 S CA 1.920 60.110 58.200 -0.017 0.000 0.964 121 S CB -1.214 61.980 63.200 -0.011 0.000 0.763 121 S HN 0.835 nan 8.310 nan 0.000 0.512 122 T N -3.206 111.338 114.554 -0.017 0.000 3.067 122 T HA 0.466 4.816 4.350 0.000 0.000 0.257 122 T C 1.677 176.375 174.700 -0.004 0.000 1.105 122 T CA 0.899 63.019 62.100 0.032 0.000 1.104 122 T CB -0.296 68.619 68.868 0.078 0.000 0.925 122 T HN 1.223 nan 8.240 nan 0.000 0.498 123 G N 1.040 109.744 108.800 -0.159 0.000 2.195 123 G HA2 0.024 3.984 3.960 0.000 0.000 0.224 123 G HA3 0.024 3.984 3.960 0.000 0.000 0.224 123 G C 0.285 174.781 174.900 -0.674 0.000 0.990 123 G CA -0.156 44.809 45.100 -0.225 0.000 0.639 123 G HN 1.140 nan 8.290 nan 0.000 0.514 124 A N 0.071 122.306 122.820 -0.975 0.000 2.450 124 A HA 0.607 4.928 4.320 0.000 0.000 0.255 124 A C 0.292 177.621 177.584 -0.425 0.000 1.096 124 A CA 0.605 52.002 52.037 -1.067 0.000 0.778 124 A CB 0.271 18.871 19.000 -0.667 0.000 1.031 124 A HN 0.762 nan 8.150 nan 0.000 0.494 125 N N 1.618 120.146 118.700 -0.287 0.000 2.455 125 N HA 0.374 5.114 4.740 0.000 0.000 0.280 125 N C -0.694 174.752 175.510 -0.107 0.000 1.055 125 N CA -0.230 52.733 53.050 -0.145 0.000 0.961 125 N CB 0.390 38.827 38.487 -0.082 0.000 1.121 125 N HN 0.529 nan 8.380 nan 0.000 0.476 126 I N 2.828 123.331 120.570 -0.111 0.000 2.379 126 I HA 0.074 4.244 4.170 0.000 0.000 0.290 126 I C 1.191 177.253 176.117 -0.091 0.000 1.063 126 I CA -0.099 61.138 61.300 -0.106 0.000 1.351 126 I CB 1.288 39.181 38.000 -0.178 0.000 1.410 126 I HN 0.706 nan 8.210 nan 0.000 0.505 127 E N 6.515 126.681 120.200 -0.057 0.000 2.140 127 E HA 0.130 4.480 4.350 0.000 0.000 0.191 127 E C -0.065 176.504 176.600 -0.051 0.000 0.973 127 E CA 1.331 57.704 56.400 -0.045 0.000 0.829 127 E CB 0.425 30.112 29.700 -0.022 0.000 0.781 127 E HN 0.500 nan 8.360 nan 0.000 0.466 128 M N -0.055 119.515 119.600 -0.050 0.000 2.569 128 M HA 0.436 4.916 4.480 0.000 0.000 0.279 128 M C -1.265 175.005 176.300 -0.050 0.000 1.253 128 M CA -0.691 54.582 55.300 -0.045 0.000 0.867 128 M CB 2.629 35.215 32.600 -0.023 0.000 1.727 128 M HN -0.206 nan 8.290 nan 0.000 0.467 129 I N 0.952 121.497 120.570 -0.042 0.000 2.656 129 I HA 0.831 5.001 4.170 0.000 0.000 0.292 129 I C -0.982 175.148 176.117 0.020 0.000 1.144 129 I CA -0.696 60.595 61.300 -0.015 0.000 1.038 129 I CB 2.338 40.297 38.000 -0.070 0.000 1.244 129 I HN 0.815 nan 8.210 nan 0.000 0.420 130 A N 3.100 125.949 122.820 0.048 0.000 2.520 130 A HA 0.896 5.216 4.320 0.000 0.000 0.298 130 A C -0.611 177.004 177.584 0.053 0.000 1.051 130 A CA -0.553 51.508 52.037 0.039 0.000 0.690 130 A CB 1.941 20.953 19.000 0.019 0.000 1.281 130 A HN 0.692 nan 8.150 nan 0.000 0.402 131 T N -0.977 113.602 114.554 0.042 0.000 2.916 131 T HA 0.890 5.241 4.350 0.000 0.000 0.292 131 T C 0.016 174.724 174.700 0.013 0.000 1.055 131 T CA 0.057 62.177 62.100 0.035 0.000 1.009 131 T CB 1.554 70.448 68.868 0.044 0.000 1.118 131 T HN 1.972 nan 8.240 nan 0.000 0.497 132 S N 0.298 116.000 115.700 0.003 0.000 2.794 132 S HA 0.520 4.990 4.470 0.000 0.000 0.299 132 S C 0.387 174.981 174.600 -0.011 0.000 1.179 132 S CA -0.854 57.343 58.200 -0.006 0.000 0.838 132 S CB 1.346 64.541 63.200 -0.010 0.000 1.206 132 S HN 0.582 nan 8.310 nan 0.000 0.523 133 E N 0.446 120.638 120.200 -0.014 0.000 2.268 133 E HA -0.020 4.330 4.350 0.000 0.000 0.195 133 E C 1.687 178.273 176.600 -0.024 0.000 0.995 133 E CA 1.463 57.853 56.400 -0.017 0.000 0.836 133 E CB -0.294 29.397 29.700 -0.016 0.000 0.763 133 E HN 0.700 nan 8.360 nan 0.000 0.491 134 V N -2.996 116.903 119.914 -0.025 0.000 3.477 134 V HA 0.392 4.512 4.120 0.000 0.000 0.297 134 V C 0.607 176.676 176.094 -0.041 0.000 1.433 134 V CA -0.327 61.953 62.300 -0.034 0.000 1.052 134 V CB 0.217 32.023 31.823 -0.029 0.000 0.895 134 V HN -0.095 nan 8.190 nan 0.000 0.438 135 R N -0.182 120.298 120.500 -0.032 0.000 2.764 135 R HA 0.760 5.100 4.340 0.000 0.000 0.270 135 R C -1.626 174.665 176.300 -0.015 0.000 1.014 135 R CA -0.782 55.300 56.100 -0.031 0.000 0.904 135 R CB 2.740 33.030 30.300 -0.017 0.000 1.236 135 R HN 0.170 nan 8.270 nan 0.000 0.466 136 I N 1.031 121.596 120.570 -0.009 0.000 2.478 136 I HA 0.303 4.473 4.170 0.000 0.000 0.287 136 I C -0.774 175.382 176.117 0.064 0.000 1.042 136 I CA -0.474 60.848 61.300 0.037 0.000 1.067 136 I CB 2.307 40.318 38.000 0.018 0.000 1.233 136 I HN 0.448 nan 8.210 nan 0.000 0.431 137 S N 5.226 120.976 115.700 0.083 0.000 2.503 137 S HA 0.721 5.191 4.470 0.000 0.000 0.301 137 S C -0.489 174.171 174.600 0.100 0.000 1.087 137 S CA -0.683 57.563 58.200 0.076 0.000 1.042 137 S CB 2.391 65.613 63.200 0.036 0.000 1.043 137 S HN 0.453 nan 8.310 nan 0.000 0.489 138 V N 0.541 120.513 119.914 0.097 0.000 2.823 138 V HA 0.700 4.820 4.120 0.000 0.000 0.312 138 V C -1.057 175.063 176.094 0.044 0.000 1.072 138 V CA -0.915 61.427 62.300 0.070 0.000 0.937 138 V CB 1.483 33.363 31.823 0.096 0.000 1.013 138 V HN 0.685 nan 8.190 nan 0.000 0.430 139 I N 5.439 126.020 120.570 0.018 0.000 2.354 139 I HA 0.619 4.789 4.170 0.000 0.000 0.292 139 I C 0.037 176.166 176.117 0.021 0.000 0.989 139 I CA -0.321 60.992 61.300 0.022 0.000 1.188 139 I CB 1.138 39.143 38.000 0.007 0.000 1.342 139 I HN 0.907 nan 8.210 nan 0.000 0.457 140 I N 4.905 125.502 120.570 0.045 0.000 3.174 140 I HA 0.682 4.852 4.170 0.000 0.000 0.313 140 I C -2.827 173.350 176.117 0.099 0.000 1.155 140 I CA -2.446 58.889 61.300 0.059 0.000 0.977 140 I CB 2.413 40.453 38.000 0.067 0.000 1.248 140 I HN 0.181 nan 8.210 nan 0.000 0.453 141 P HA 0.111 nan 4.420 nan 0.000 0.271 141 P C 0.440 177.828 177.300 0.148 0.000 1.216 141 P CA -0.076 63.115 63.100 0.153 0.000 0.776 141 P CB 1.403 33.227 31.700 0.207 0.000 0.881 142 A N 3.960 126.825 122.820 0.076 0.000 1.978 142 A HA -0.210 4.110 4.320 0.000 0.000 0.220 142 A C 1.873 179.464 177.584 0.012 0.000 1.170 142 A CA 1.607 53.674 52.037 0.051 0.000 0.636 142 A CB -1.028 17.990 19.000 0.030 0.000 0.810 142 A HN 0.689 nan 8.150 nan 0.000 0.448 143 E N -1.080 119.082 120.200 -0.063 0.000 2.333 143 E HA -0.207 4.143 4.350 0.000 0.000 0.198 143 E C 0.906 177.363 176.600 -0.238 0.000 1.007 143 E CA 1.191 57.481 56.400 -0.184 0.000 0.845 143 E CB -0.455 29.064 29.700 -0.301 0.000 0.766 143 E HN 0.751 nan 8.360 nan 0.000 0.507 144 Y N 0.411 120.724 120.300 0.021 0.000 2.457 144 Y HA 0.401 4.951 4.550 0.000 0.000 0.263 144 Y C 2.462 178.381 175.900 0.032 0.000 1.164 144 Y CA 0.125 58.240 58.100 0.025 0.000 1.274 144 Y CB 0.066 38.541 38.460 0.025 0.000 1.097 144 Y HN 0.141 nan 8.280 nan 0.000 0.523 145 A N 0.558 123.465 122.820 0.145 0.000 1.869 145 A HA -0.231 4.089 4.320 0.000 0.000 0.218 145 A C 2.169 179.810 177.584 0.096 0.000 1.203 145 A CA 2.160 54.263 52.037 0.110 0.000 0.638 145 A CB -0.384 18.661 19.000 0.076 0.000 0.831 145 A HN 0.303 nan 8.150 nan 0.000 0.450 146 E N -0.382 119.862 120.200 0.075 0.000 2.106 146 E HA -0.073 4.278 4.350 0.000 0.000 0.192 146 E C 2.333 178.983 176.600 0.083 0.000 0.984 146 E CA 1.149 57.590 56.400 0.067 0.000 0.806 146 E CB -0.598 29.130 29.700 0.046 0.000 0.750 146 E HN 0.601 nan 8.360 nan 0.000 0.458 147 A N 1.532 124.411 122.820 0.098 0.000 1.898 147 A HA -0.028 4.293 4.320 0.000 0.000 0.216 147 A C 2.416 180.067 177.584 0.112 0.000 1.181 147 A CA 1.827 53.929 52.037 0.108 0.000 0.620 147 A CB -0.472 18.613 19.000 0.141 0.000 0.819 147 A HN 0.257 nan 8.150 nan 0.000 0.442 148 A N -0.609 122.287 122.820 0.127 0.000 1.898 148 A HA 0.002 4.322 4.320 0.000 0.000 0.216 148 A C 2.090 179.742 177.584 0.113 0.000 1.181 148 A CA 1.633 53.738 52.037 0.113 0.000 0.620 148 A CB -0.608 18.461 19.000 0.115 0.000 0.819 148 A HN 0.513 nan 8.150 nan 0.000 0.442 149 L N -0.197 121.092 121.223 0.109 0.000 2.012 149 L HA -0.173 4.168 4.340 0.000 0.000 0.210 149 L C 2.482 179.435 176.870 0.138 0.000 1.073 149 L CA 2.505 57.410 54.840 0.109 0.000 0.748 149 L CB -0.634 41.475 42.059 0.084 0.000 0.891 149 L HN 0.447 nan 8.230 nan 0.000 0.431 150 R N -0.147 120.429 120.500 0.127 0.000 2.073 150 R HA -0.067 4.273 4.340 0.000 0.000 0.234 150 R C 2.121 178.492 176.300 0.119 0.000 1.134 150 R CA 1.802 57.987 56.100 0.143 0.000 0.952 150 R CB -0.962 29.400 30.300 0.103 0.000 0.850 150 R HN 0.426 nan 8.270 nan 0.000 0.433 151 A N -0.224 122.650 122.820 0.089 0.000 1.902 151 A HA -0.074 4.246 4.320 0.000 0.000 0.217 151 A C 2.353 179.974 177.584 0.062 0.000 1.181 151 A CA 1.717 53.785 52.037 0.052 0.000 0.623 151 A CB -0.708 18.319 19.000 0.045 0.000 0.818 151 A HN 0.190 nan 8.150 nan 0.000 0.443 152 V N -0.166 119.823 119.914 0.127 0.000 2.295 152 V HA -0.307 3.813 4.120 0.000 0.000 0.246 152 V C 2.471 178.741 176.094 0.294 0.000 1.049 152 V CA 2.239 64.662 62.300 0.205 0.000 1.024 152 V CB -1.068 30.894 31.823 0.233 0.000 0.648 152 V HN 0.854 nan 8.190 nan 0.000 0.447 153 H N -0.390 118.766 119.070 0.144 0.000 2.319 153 H HA -0.275 4.281 4.556 0.000 0.000 0.299 153 H C 2.475 177.867 175.328 0.106 0.000 1.092 153 H CA 2.182 58.309 56.048 0.132 0.000 1.302 153 H CB 0.250 30.060 29.762 0.080 0.000 1.373 153 H HN 0.362 nan 8.280 nan 0.000 0.497 154 Q N 0.572 120.290 119.800 -0.136 0.000 2.096 154 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 154 Q C 2.463 178.374 176.000 -0.149 0.000 0.982 154 Q CA 1.817 57.484 55.803 -0.227 0.000 0.850 154 Q CB -0.406 28.249 28.738 -0.138 0.000 0.901 154 Q HN 0.587 nan 8.270 nan 0.000 0.422 155 A N -0.976 121.758 122.820 -0.144 0.000 1.972 155 A HA -0.131 4.189 4.320 0.000 0.000 0.219 155 A C 1.469 178.803 177.584 -0.416 0.000 1.169 155 A CA 1.182 53.036 52.037 -0.305 0.000 0.635 155 A CB -0.620 18.123 19.000 -0.429 0.000 0.810 155 A HN 0.443 nan 8.150 nan 0.000 0.446 156 F N 0.099 120.039 119.950 -0.016 0.000 2.732 156 F HA 0.174 4.701 4.527 0.000 0.000 0.303 156 F C 1.040 176.841 175.800 0.001 0.000 1.110 156 F CA -0.055 57.944 58.000 -0.002 0.000 1.355 156 F CB 0.322 39.334 39.000 0.020 0.000 1.081 156 F HN 0.091 nan 8.300 nan 0.000 0.565 157 E N 0.000 120.240 120.200 0.067 0.000 2.725 157 E HA 0.000 4.350 4.350 0.000 0.000 0.291 157 E CA 0.000 56.420 56.400 0.034 0.000 0.976 157 E CB 0.000 29.669 29.700 -0.051 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440