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 3gqf_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVQEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.617 177.584 0.055 0.000 1.274 1 A CA 0.000 52.066 52.037 0.048 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 T N 0.904 115.497 114.554 0.064 0.000 2.929 2 T HA 0.701 5.051 4.350 -0.000 0.000 0.284 2 T C -0.120 174.639 174.700 0.097 0.000 1.014 2 T CA -0.472 61.666 62.100 0.064 0.000 1.051 2 T CB 1.748 70.644 68.868 0.046 0.000 1.028 2 T HN 0.543 nan 8.240 nan 0.000 0.485 3 K N 0.265 120.719 120.400 0.089 0.000 2.426 3 K HA 0.800 5.120 4.320 -0.000 0.000 0.251 3 K C -1.024 175.623 176.600 0.079 0.000 0.941 3 K CA -0.870 55.488 56.287 0.118 0.000 0.808 3 K CB 2.454 35.025 32.500 0.119 0.000 1.265 3 K HN 0.773 nan 8.250 nan 0.000 0.432 4 A N 1.043 123.930 122.820 0.112 0.000 2.593 4 A HA 0.845 5.165 4.320 -0.000 0.000 0.290 4 A C -1.744 175.944 177.584 0.172 0.000 1.126 4 A CA -0.708 51.371 52.037 0.070 0.000 0.695 4 A CB 2.012 20.961 19.000 -0.085 0.000 1.290 4 A HN 0.404 nan 8.150 nan 0.000 0.414 5 V N -0.916 119.076 119.914 0.130 0.000 3.120 5 V HA 0.678 4.798 4.120 -0.000 0.000 0.303 5 V C -1.560 174.604 176.094 0.116 0.000 1.238 5 V CA -0.258 62.110 62.300 0.113 0.000 1.008 5 V CB 1.823 33.647 31.823 0.001 0.000 1.064 5 V HN 1.763 nan 8.190 nan 0.000 0.434 6 C N 5.074 124.443 119.300 0.115 0.000 2.551 6 C HA 0.757 5.217 4.460 -0.000 0.000 0.332 6 C C -0.845 174.167 174.990 0.037 0.000 1.139 6 C CA -0.346 58.727 59.018 0.091 0.000 1.328 6 C CB 0.952 28.803 27.740 0.184 0.000 1.903 6 C HN 0.814 nan 8.230 nan 0.000 0.459 7 V N 7.119 127.043 119.914 0.017 0.000 2.348 7 V HA 0.353 4.473 4.120 -0.000 0.000 0.270 7 V C -0.206 175.894 176.094 0.010 0.000 1.037 7 V CA -0.389 61.914 62.300 0.004 0.000 0.872 7 V CB 0.988 32.809 31.823 -0.004 0.000 1.002 7 V HN 0.648 nan 8.190 nan 0.000 0.464 8 L N 6.182 127.414 121.223 0.015 0.000 2.281 8 L HA 0.509 4.849 4.340 -0.000 0.000 0.285 8 L C 0.112 176.983 176.870 0.002 0.000 1.074 8 L CA 0.249 55.099 54.840 0.017 0.000 0.817 8 L CB 0.736 42.818 42.059 0.038 0.000 1.168 8 L HN 0.589 nan 8.230 nan 0.000 0.434 9 K N 1.058 121.456 120.400 -0.003 0.000 2.469 9 K HA 0.840 5.160 4.320 -0.000 0.000 0.254 9 K C -0.240 176.352 176.600 -0.013 0.000 0.939 9 K CA -0.508 55.773 56.287 -0.009 0.000 0.812 9 K CB 2.377 34.872 32.500 -0.008 0.000 1.301 9 K HN 0.704 nan 8.250 nan 0.000 0.433 10 G N 0.315 109.106 108.800 -0.014 0.000 2.947 10 G HA2 0.151 4.111 3.960 -0.000 0.000 0.293 10 G HA3 0.151 4.111 3.960 -0.000 0.000 0.293 10 G C -0.547 174.345 174.900 -0.013 0.000 1.243 10 G CA -0.377 44.713 45.100 -0.017 0.000 0.802 10 G HN 0.534 nan 8.290 nan 0.000 0.560 11 D N -0.013 120.380 120.400 -0.012 0.000 2.144 11 D HA 0.099 4.739 4.640 -0.000 0.000 0.207 11 D C 1.938 178.233 176.300 -0.007 0.000 0.970 11 D CA 1.236 55.231 54.000 -0.008 0.000 0.853 11 D CB -0.589 40.207 40.800 -0.007 0.000 1.007 11 D HN 0.446 nan 8.370 nan 0.000 0.469 12 G N 1.215 110.011 108.800 -0.007 0.000 2.447 12 G HA2 0.108 4.068 3.960 -0.000 0.000 0.269 12 G HA3 0.108 4.068 3.960 -0.000 0.000 0.269 12 G C -1.451 173.443 174.900 -0.009 0.000 1.455 12 G CA -0.160 44.937 45.100 -0.006 0.000 1.061 12 G HN 0.081 nan 8.290 nan 0.000 0.545 13 P HA 0.095 nan 4.420 nan 0.000 0.249 13 P C 0.212 177.500 177.300 -0.020 0.000 1.229 13 P CA -0.006 63.086 63.100 -0.013 0.000 0.788 13 P CB 0.128 31.822 31.700 -0.011 0.000 1.072 14 V N 3.156 123.055 119.914 -0.025 0.000 2.470 14 V HA 0.130 4.250 4.120 -0.000 0.000 0.276 14 V C 0.621 176.698 176.094 -0.028 0.000 1.040 14 V CA 0.325 62.603 62.300 -0.037 0.000 1.008 14 V CB 0.091 31.884 31.823 -0.050 0.000 0.990 14 V HN 0.296 nan 8.190 nan 0.000 0.477 15 Q N 4.131 123.914 119.800 -0.028 0.000 2.482 15 Q HA 0.838 5.178 4.340 -0.000 0.000 0.286 15 Q C -0.547 175.440 176.000 -0.021 0.000 1.007 15 Q CA -0.777 55.014 55.803 -0.019 0.000 0.801 15 Q CB 2.831 31.559 28.738 -0.016 0.000 1.455 15 Q HN 0.775 nan 8.270 nan 0.000 0.398 16 G N 0.581 109.373 108.800 -0.014 0.000 2.441 16 G HA2 0.545 4.505 3.960 -0.000 0.000 0.294 16 G HA3 0.545 4.505 3.960 -0.000 0.000 0.294 16 G C -1.788 173.100 174.900 -0.020 0.000 1.393 16 G CA -0.841 44.247 45.100 -0.020 0.000 0.796 16 G HN 0.557 nan 8.290 nan 0.000 0.494 17 I N 0.704 121.249 120.570 -0.042 0.000 2.499 17 I HA 0.442 4.612 4.170 -0.000 0.000 0.288 17 I C -0.957 175.087 176.117 -0.122 0.000 1.048 17 I CA -0.821 60.440 61.300 -0.065 0.000 1.062 17 I CB 2.083 40.040 38.000 -0.071 0.000 1.238 17 I HN 0.154 nan 8.210 nan 0.000 0.426 18 I N 5.029 125.517 120.570 -0.136 0.000 2.436 18 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 18 I C -0.471 175.384 176.117 -0.436 0.000 1.010 18 I CA -0.672 60.462 61.300 -0.277 0.000 1.098 18 I CB 1.597 39.517 38.000 -0.135 0.000 1.266 18 I HN 0.582 nan 8.210 nan 0.000 0.434 19 N N 5.565 123.773 118.700 -0.819 0.000 2.466 19 N HA 0.683 5.423 4.740 -0.000 0.000 0.294 19 N C -1.287 173.586 175.510 -1.061 0.000 1.129 19 N CA -0.279 52.174 53.050 -0.995 0.000 0.931 19 N CB 1.506 38.955 38.487 -1.729 0.000 1.193 19 N HN 0.240 nan 8.380 nan 0.000 0.500 20 F N 0.011 119.724 119.950 -0.396 0.000 2.565 20 F HA 0.445 4.972 4.527 -0.000 0.000 0.313 20 F C -0.022 175.852 175.800 0.124 0.000 1.091 20 F CA -0.708 57.264 58.000 -0.047 0.000 0.915 20 F CB 2.072 41.067 39.000 -0.009 0.000 1.208 20 F HN 0.338 nan 8.300 nan 0.000 0.453 21 E N 2.260 122.759 120.200 0.498 0.000 2.291 21 E HA 0.272 4.621 4.350 -0.000 0.000 0.276 21 E C -1.813 174.949 176.600 0.270 0.000 0.896 21 E CA -0.674 55.962 56.400 0.393 0.000 0.774 21 E CB 1.969 31.955 29.700 0.476 0.000 1.227 21 E HN 0.719 nan 8.360 nan 0.000 0.413 22 Q N 4.342 124.255 119.800 0.188 0.000 2.320 22 Q HA 0.280 4.620 4.340 -0.000 0.000 0.268 22 Q C 0.003 176.061 176.000 0.097 0.000 1.023 22 Q CA -0.369 55.514 55.803 0.134 0.000 0.744 22 Q CB 1.196 30.004 28.738 0.116 0.000 1.246 22 Q HN 0.540 nan 8.270 nan 0.000 0.462 23 K N 1.492 121.939 120.400 0.078 0.000 2.103 23 K HA -0.008 4.312 4.320 -0.000 0.000 0.204 23 K C -0.026 176.601 176.600 0.044 0.000 1.052 23 K CA 0.983 57.303 56.287 0.055 0.000 0.945 23 K CB 0.412 32.935 32.500 0.039 0.000 0.722 23 K HN 0.558 nan 8.250 nan 0.000 0.443 24 E N 0.280 120.505 120.200 0.043 0.000 2.312 24 E HA 0.138 4.488 4.350 -0.000 0.000 0.267 24 E C -1.054 175.567 176.600 0.034 0.000 0.894 24 E CA -0.551 55.869 56.400 0.033 0.000 0.773 24 E CB 1.787 31.502 29.700 0.026 0.000 1.241 24 E HN -0.173 nan 8.360 nan 0.000 0.432 25 S N 1.339 117.055 115.700 0.026 0.000 2.563 25 S HA -0.079 4.391 4.470 -0.000 0.000 0.294 25 S C 0.912 175.524 174.600 0.021 0.000 1.279 25 S CA 0.589 58.803 58.200 0.022 0.000 1.069 25 S CB -0.338 62.871 63.200 0.014 0.000 0.828 25 S HN 0.701 nan 8.310 nan 0.000 0.497 26 N N 1.751 120.464 118.700 0.022 0.000 2.765 26 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 26 N C 0.211 175.741 175.510 0.033 0.000 1.063 26 N CA 1.464 54.525 53.050 0.020 0.000 0.862 26 N CB -1.498 36.987 38.487 -0.003 0.000 1.145 26 N HN 0.777 nan 8.380 nan 0.000 0.581 27 G N -0.591 108.233 108.800 0.041 0.000 2.588 27 G HA2 0.481 4.441 3.960 -0.000 0.000 0.281 27 G HA3 0.481 4.441 3.960 -0.000 0.000 0.281 27 G C -2.462 172.477 174.900 0.065 0.000 1.236 27 G CA -0.676 44.451 45.100 0.046 0.000 0.969 27 G HN 0.224 nan 8.290 nan 0.000 0.504 28 P HA 0.172 nan 4.420 nan 0.000 0.269 28 P C -0.537 176.828 177.300 0.108 0.000 1.209 28 P CA -0.144 63.004 63.100 0.081 0.000 0.776 28 P CB 1.143 32.881 31.700 0.063 0.000 0.876 29 V N 3.815 123.814 119.914 0.141 0.000 2.384 29 V HA 0.236 4.356 4.120 -0.000 0.000 0.287 29 V C 0.522 176.746 176.094 0.217 0.000 1.020 29 V CA -0.627 61.793 62.300 0.200 0.000 0.850 29 V CB 1.112 33.083 31.823 0.246 0.000 0.987 29 V HN 0.392 nan 8.190 nan 0.000 0.436 30 K N 3.507 124.053 120.400 0.243 0.000 2.297 30 K HA 0.503 4.823 4.320 -0.000 0.000 0.286 30 K C -0.757 176.076 176.600 0.389 0.000 1.053 30 K CA 0.019 56.467 56.287 0.269 0.000 0.940 30 K CB 1.225 33.843 32.500 0.195 0.000 1.019 30 K HN 0.498 nan 8.250 nan 0.000 0.475 31 V N 5.246 125.319 119.914 0.266 0.000 2.378 31 V HA 0.588 4.708 4.120 -0.000 0.000 0.288 31 V C -1.094 175.099 176.094 0.166 0.000 1.016 31 V CA -0.795 61.523 62.300 0.030 0.000 0.840 31 V CB 0.284 32.092 31.823 -0.025 0.000 0.994 31 V HN 0.893 nan 8.190 nan 0.000 0.431 32 W N 3.678 124.850 121.300 -0.214 0.000 3.167 32 W HA 0.937 5.597 4.660 -0.000 0.000 0.324 32 W C -0.160 176.273 176.519 -0.144 0.000 1.230 32 W CA -0.136 57.120 57.345 -0.148 0.000 1.184 32 W CB 1.490 30.894 29.460 -0.093 0.000 1.414 32 W HN 0.942 nan 8.180 nan 0.000 0.551 33 G N 0.498 109.255 108.800 -0.072 0.000 2.344 33 G HA2 0.438 4.398 3.960 -0.000 0.000 0.282 33 G HA3 0.438 4.398 3.960 -0.000 0.000 0.282 33 G C -1.759 173.100 174.900 -0.068 0.000 1.281 33 G CA -0.307 44.701 45.100 -0.153 0.000 0.877 33 G HN 1.007 nan 8.290 nan 0.000 0.494 34 S N -0.914 114.741 115.700 -0.076 0.000 2.547 34 S HA 0.788 5.258 4.470 -0.000 0.000 0.281 34 S C -1.024 173.538 174.600 -0.063 0.000 1.118 34 S CA -0.659 57.506 58.200 -0.058 0.000 0.947 34 S CB 0.936 64.118 63.200 -0.030 0.000 1.053 34 S HN 0.696 nan 8.310 nan 0.000 0.482 35 I N 4.774 125.301 120.570 -0.072 0.000 2.498 35 I HA 0.499 4.669 4.170 -0.000 0.000 0.290 35 I C -0.224 175.853 176.117 -0.067 0.000 1.032 35 I CA -0.757 60.504 61.300 -0.065 0.000 1.073 35 I CB 2.087 40.041 38.000 -0.076 0.000 1.251 35 I HN 0.618 nan 8.210 nan 0.000 0.426 36 K N 3.227 123.593 120.400 -0.055 0.000 2.346 36 K HA 0.808 5.128 4.320 -0.000 0.000 0.238 36 K C 0.468 177.035 176.600 -0.054 0.000 1.039 36 K CA -0.428 55.829 56.287 -0.050 0.000 0.861 36 K CB 1.953 34.433 32.500 -0.033 0.000 1.278 36 K HN 0.751 nan 8.250 nan 0.000 0.460 37 G N 0.115 108.889 108.800 -0.044 0.000 2.160 37 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 37 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 37 G C -0.893 173.975 174.900 -0.054 0.000 1.022 37 G CA 0.186 45.263 45.100 -0.038 0.000 0.741 37 G HN 0.330 nan 8.290 nan 0.000 0.508 38 L N 1.304 122.482 121.223 -0.076 0.000 2.342 38 L HA 0.777 5.117 4.340 -0.000 0.000 0.271 38 L C 1.207 178.064 176.870 -0.020 0.000 1.008 38 L CA -0.064 54.693 54.840 -0.139 0.000 0.818 38 L CB 1.699 43.588 42.059 -0.284 0.000 1.296 38 L HN 0.425 nan 8.230 nan 0.000 0.427 39 T N -0.199 114.407 114.554 0.085 0.000 2.930 39 T HA 0.158 4.508 4.350 -0.000 0.000 0.306 39 T C 0.268 175.109 174.700 0.236 0.000 1.045 39 T CA -0.577 61.624 62.100 0.168 0.000 1.134 39 T CB 0.261 69.243 68.868 0.190 0.000 0.961 39 T HN 0.653 nan 8.240 nan 0.000 0.545 40 E N 1.346 121.620 120.200 0.124 0.000 2.502 40 E HA 0.366 4.716 4.350 -0.000 0.000 0.261 40 E C 0.886 177.547 176.600 0.103 0.000 0.974 40 E CA 0.944 57.401 56.400 0.095 0.000 0.936 40 E CB -0.456 29.274 29.700 0.050 0.000 0.926 40 E HN 1.138 nan 8.360 nan 0.000 0.459 41 G N 2.467 111.321 108.800 0.090 0.000 2.384 41 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.204 41 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.204 41 G C -1.011 173.914 174.900 0.041 0.000 1.237 41 G CA -0.525 44.594 45.100 0.032 0.000 1.060 41 G HN 0.556 nan 8.290 nan 0.000 0.514 42 L N 1.575 122.752 121.223 -0.077 0.000 2.305 42 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 42 L C 0.091 176.816 176.870 -0.240 0.000 1.085 42 L CA -0.629 54.172 54.840 -0.065 0.000 0.813 42 L CB 1.049 43.080 42.059 -0.046 0.000 1.157 42 L HN 0.550 nan 8.230 nan 0.000 0.436 43 H N 2.010 121.111 119.070 0.053 0.000 2.667 43 H HA 0.212 4.768 4.556 -0.000 0.000 0.353 43 H C 0.016 175.430 175.328 0.143 0.000 1.072 43 H CA -0.718 55.388 56.048 0.097 0.000 1.214 43 H CB 2.062 31.880 29.762 0.095 0.000 1.600 43 H HN 0.761 nan 8.280 nan 0.000 0.527 44 G N 1.873 110.824 108.800 0.252 0.000 2.353 44 G HA2 0.167 4.127 3.960 -0.000 0.000 0.239 44 G HA3 0.167 4.127 3.960 -0.000 0.000 0.239 44 G C -0.932 174.190 174.900 0.371 0.000 1.295 44 G CA 0.231 45.465 45.100 0.222 0.000 0.884 44 G HN 0.400 nan 8.290 nan 0.000 0.537 45 F N 4.715 124.730 119.950 0.108 0.000 2.617 45 F HA 0.619 5.146 4.527 -0.000 0.000 0.325 45 F C -0.091 175.744 175.800 0.059 0.000 1.179 45 F CA -1.086 56.974 58.000 0.100 0.000 0.965 45 F CB 1.297 40.344 39.000 0.080 0.000 1.232 45 F HN 0.688 nan 8.300 nan 0.000 0.461 46 R N 4.203 124.520 120.500 -0.305 0.000 2.716 46 R HA 0.685 5.025 4.340 -0.000 0.000 0.271 46 R C -2.408 173.722 176.300 -0.283 0.000 1.028 46 R CA -0.850 55.083 56.100 -0.278 0.000 0.883 46 R CB 1.060 31.156 30.300 -0.340 0.000 1.250 46 R HN 0.305 nan 8.270 nan 0.000 0.465 47 V N 2.078 121.886 119.914 -0.177 0.000 2.370 47 V HA 0.321 4.441 4.120 -0.000 0.000 0.279 47 V C 0.341 176.407 176.094 -0.047 0.000 1.029 47 V CA -0.654 61.580 62.300 -0.110 0.000 0.870 47 V CB 1.267 33.057 31.823 -0.055 0.000 0.984 47 V HN 0.583 nan 8.190 nan 0.000 0.451 48 Q N 2.065 121.833 119.800 -0.053 0.000 2.260 48 Q HA 0.269 4.609 4.340 -0.000 0.000 0.238 48 Q C 1.086 177.016 176.000 -0.116 0.000 0.948 48 Q CA -0.437 55.358 55.803 -0.015 0.000 0.895 48 Q CB 1.701 30.452 28.738 0.021 0.000 1.218 48 Q HN 0.801 nan 8.270 nan 0.000 0.470 49 E N 0.989 121.061 120.200 -0.212 0.000 2.051 49 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 49 E C -0.510 175.708 176.600 -0.636 0.000 0.991 49 E CA 0.980 57.078 56.400 -0.503 0.000 0.799 49 E CB 0.259 29.433 29.700 -0.876 0.000 0.748 49 E HN 0.338 nan 8.360 nan 0.000 0.449 50 F N -0.796 119.126 119.950 -0.046 0.000 2.450 50 F HA 0.417 4.944 4.527 -0.000 0.000 0.332 50 F C 1.021 176.776 175.800 -0.074 0.000 1.093 50 F CA -0.750 57.212 58.000 -0.063 0.000 1.003 50 F CB 1.702 40.684 39.000 -0.032 0.000 1.151 50 F HN -0.140 nan 8.300 nan 0.000 0.474 51 G N 0.944 109.805 108.800 0.101 0.000 3.530 51 G HA2 0.044 4.004 3.960 -0.000 0.000 0.269 51 G HA3 0.044 4.004 3.960 -0.000 0.000 0.269 51 G C -0.643 174.281 174.900 0.040 0.000 1.314 51 G CA -0.142 44.973 45.100 0.025 0.000 1.441 51 G HN 0.502 nan 8.290 nan 0.000 0.595 52 D N 0.527 120.973 120.400 0.077 0.000 2.412 52 D HA 0.175 4.815 4.640 -0.000 0.000 0.224 52 D C 0.034 176.351 176.300 0.028 0.000 1.093 52 D CA -0.551 53.471 54.000 0.037 0.000 0.850 52 D CB 0.754 41.567 40.800 0.021 0.000 1.046 52 D HN -0.004 nan 8.370 nan 0.000 0.507 53 N N 2.006 120.712 118.700 0.009 0.000 2.328 53 N HA -0.001 4.739 4.740 -0.000 0.000 0.247 53 N C 1.255 176.764 175.510 -0.003 0.000 1.165 53 N CA 0.040 53.092 53.050 0.004 0.000 0.873 53 N CB 0.822 39.308 38.487 -0.001 0.000 1.125 53 N HN 0.457 nan 8.380 nan 0.000 0.513 54 T N -2.772 111.778 114.554 -0.007 0.000 2.962 54 T HA 0.031 4.381 4.350 -0.000 0.000 0.270 54 T C 1.146 175.840 174.700 -0.010 0.000 1.088 54 T CA 0.707 62.800 62.100 -0.012 0.000 1.127 54 T CB 0.127 68.983 68.868 -0.020 0.000 0.883 54 T HN 0.118 nan 8.240 nan 0.000 0.493 55 A N 0.561 123.377 122.820 -0.006 0.000 2.985 55 A HA 0.748 5.068 4.320 -0.000 0.000 0.303 55 A C 1.145 178.729 177.584 -0.000 0.000 1.048 55 A CA -0.081 51.954 52.037 -0.004 0.000 1.016 55 A CB -0.730 18.268 19.000 -0.003 0.000 1.118 55 A HN 1.103 nan 8.150 nan 0.000 0.529 56 G N -0.684 108.115 108.800 -0.002 0.000 2.569 56 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.259 56 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.259 56 G C 1.019 175.919 174.900 0.000 0.000 1.263 56 G CA 0.004 45.102 45.100 -0.003 0.000 0.928 56 G HN 0.887 nan 8.290 nan 0.000 0.572 57 c N 0.841 119.437 118.600 -0.005 0.000 2.448 57 c HA 0.095 4.665 4.570 -0.000 0.000 0.280 57 c C 3.299 177.399 174.090 0.017 0.000 1.398 57 c CA 2.331 58.658 56.329 -0.005 0.000 1.774 57 c CB -1.802 40.687 42.510 -0.035 0.000 1.888 57 c HN 1.171 nan 8.230 nan 0.000 0.519 58 T N 0.466 115.032 114.554 0.019 0.000 2.788 58 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 58 T C 1.605 176.335 174.700 0.050 0.000 1.044 58 T CA 2.029 64.149 62.100 0.034 0.000 1.139 58 T CB -0.610 68.272 68.868 0.024 0.000 0.867 58 T HN 0.621 nan 8.240 nan 0.000 0.454 59 S N 1.147 116.872 115.700 0.042 0.000 2.607 59 S HA 0.479 4.949 4.470 -0.000 0.000 0.224 59 S C 2.080 176.743 174.600 0.105 0.000 0.969 59 S CA 0.208 58.436 58.200 0.048 0.000 0.927 59 S CB -0.367 62.841 63.200 0.013 0.000 0.772 59 S HN 0.719 nan 8.310 nan 0.000 0.533 60 A N 1.317 124.210 122.820 0.123 0.000 2.167 60 A HA 0.543 4.863 4.320 -0.000 0.000 0.214 60 A C 1.528 179.267 177.584 0.260 0.000 1.151 60 A CA 0.565 52.709 52.037 0.179 0.000 0.735 60 A CB -1.075 17.979 19.000 0.089 0.000 0.802 60 A HN 1.360 nan 8.150 nan 0.000 0.467 61 G N -0.695 108.248 108.800 0.239 0.000 2.615 61 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 61 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 61 G C -2.670 172.298 174.900 0.114 0.000 1.339 61 G CA -0.304 44.943 45.100 0.246 0.000 0.884 61 G HN 0.458 nan 8.290 nan 0.000 0.559 62 P HA 0.283 nan 4.420 nan 0.000 0.277 62 P C -0.091 177.226 177.300 0.028 0.000 1.271 62 P CA -0.325 62.764 63.100 -0.019 0.000 0.795 62 P CB 0.158 31.800 31.700 -0.097 0.000 1.101 63 H N -0.809 118.185 119.070 -0.127 0.000 2.928 63 H HA -0.000 4.556 4.556 -0.000 0.000 0.338 63 H C 0.133 175.367 175.328 -0.157 0.000 1.047 63 H CA -0.684 55.304 56.048 -0.101 0.000 1.435 63 H CB -0.101 29.663 29.762 0.002 0.000 1.428 63 H HN 0.286 nan 8.280 nan 0.000 0.590 64 F N 3.683 123.567 119.950 -0.109 0.000 2.539 64 F HA -0.080 4.447 4.527 -0.000 0.000 0.393 64 F C 0.254 175.956 175.800 -0.164 0.000 1.032 64 F CA -0.260 57.631 58.000 -0.181 0.000 1.120 64 F CB -0.300 38.602 39.000 -0.163 0.000 1.014 64 F HN 0.497 nan 8.300 nan 0.000 0.546 65 N N 7.878 126.297 118.700 -0.468 0.000 2.687 65 N HA 0.328 5.068 4.740 -0.000 0.000 0.275 65 N C -2.096 173.162 175.510 -0.419 0.000 1.789 65 N CA -1.445 51.335 53.050 -0.449 0.000 0.806 65 N CB 0.562 38.805 38.487 -0.407 0.000 1.256 65 N HN 0.243 nan 8.380 nan 0.000 0.500 66 P HA -0.043 nan 4.420 nan 0.000 0.223 66 P C 0.721 177.917 177.300 -0.175 0.000 1.151 66 P CA 0.763 63.655 63.100 -0.346 0.000 0.787 66 P CB 0.570 32.040 31.700 -0.382 0.000 0.788 67 L N -1.029 120.080 121.223 -0.189 0.000 2.628 67 L HA 0.175 4.515 4.340 -0.000 0.000 0.229 67 L C 0.423 177.266 176.870 -0.046 0.000 1.137 67 L CA -0.083 54.712 54.840 -0.074 0.000 0.909 67 L CB -0.518 41.510 42.059 -0.052 0.000 1.137 67 L HN -0.166 nan 8.230 nan 0.000 0.470 68 S N 1.077 116.744 115.700 -0.056 0.000 3.631 68 S HA -0.139 4.331 4.470 -0.000 0.000 0.366 68 S C 0.493 175.105 174.600 0.021 0.000 0.993 68 S CA 0.535 58.725 58.200 -0.016 0.000 1.167 68 S CB -1.048 62.144 63.200 -0.013 0.000 0.909 68 S HN 0.402 nan 8.310 nan 0.000 0.478 69 R N 0.937 121.470 120.500 0.056 0.000 2.606 69 R HA 0.555 4.895 4.340 -0.000 0.000 0.249 69 R C 0.626 176.984 176.300 0.097 0.000 1.127 69 R CA -0.682 55.447 56.100 0.048 0.000 1.133 69 R CB 0.407 30.707 30.300 -0.001 0.000 1.243 69 R HN 0.282 nan 8.270 nan 0.000 0.558 70 K N 0.401 120.784 120.400 -0.027 0.000 2.090 70 K HA 0.158 4.477 4.320 -0.000 0.000 0.249 70 K C -0.166 176.161 176.600 -0.455 0.000 0.995 70 K CA -0.629 55.599 56.287 -0.097 0.000 0.914 70 K CB 0.551 33.022 32.500 -0.049 0.000 1.057 70 K HN 0.445 nan 8.250 nan 0.000 0.462 71 H N -0.433 118.260 119.070 -0.627 0.000 2.848 71 H HA 0.242 4.798 4.556 -0.000 0.000 0.341 71 H C -0.047 175.108 175.328 -0.290 0.000 1.060 71 H CA 0.999 56.651 56.048 -0.660 0.000 1.444 71 H CB 0.485 30.100 29.762 -0.245 0.000 1.446 71 H HN 0.664 nan 8.280 nan 0.000 0.583 72 G N 2.052 110.389 108.800 -0.772 0.000 2.827 72 G HA2 0.503 4.463 3.960 -0.000 0.000 0.296 72 G HA3 0.503 4.463 3.960 -0.000 0.000 0.296 72 G C -0.406 174.217 174.900 -0.462 0.000 1.362 72 G CA -0.552 44.272 45.100 -0.460 0.000 0.809 72 G HN 0.885 nan 8.290 nan 0.000 0.522 73 G N -0.789 107.878 108.800 -0.222 0.000 2.504 73 G HA2 0.542 4.502 3.960 -0.000 0.000 0.288 73 G HA3 0.542 4.502 3.960 -0.000 0.000 0.288 73 G C -0.992 173.850 174.900 -0.096 0.000 1.182 73 G CA -0.966 44.055 45.100 -0.132 0.000 0.894 73 G HN 0.321 nan 8.290 nan 0.000 0.521 74 P HA -0.082 nan 4.420 nan 0.000 0.219 74 P C 1.147 178.441 177.300 -0.010 0.000 1.146 74 P CA 1.187 64.280 63.100 -0.011 0.000 0.808 74 P CB 0.325 32.044 31.700 0.031 0.000 0.779 75 K N -0.957 119.434 120.400 -0.015 0.000 2.400 75 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 75 K C 0.325 176.912 176.600 -0.021 0.000 1.033 75 K CA 0.137 56.418 56.287 -0.010 0.000 1.021 75 K CB 0.012 32.508 32.500 -0.006 0.000 0.808 75 K HN 0.203 nan 8.250 nan 0.000 0.505 76 D N 1.005 121.381 120.400 -0.040 0.000 2.283 76 D HA 0.025 4.665 4.640 -0.000 0.000 0.248 76 D C 0.992 177.266 176.300 -0.044 0.000 1.072 76 D CA -0.013 53.959 54.000 -0.047 0.000 0.929 76 D CB 1.286 42.041 40.800 -0.074 0.000 1.182 76 D HN -0.057 nan 8.370 nan 0.000 0.433 77 E N 0.446 120.625 120.200 -0.035 0.000 2.112 77 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 77 E C 0.088 176.662 176.600 -0.043 0.000 0.979 77 E CA 0.671 57.054 56.400 -0.029 0.000 0.814 77 E CB 0.253 29.943 29.700 -0.017 0.000 0.762 77 E HN 0.373 nan 8.360 nan 0.000 0.460 78 E N 2.117 122.283 120.200 -0.057 0.000 1.858 78 E HA 0.076 4.426 4.350 -0.000 0.000 0.267 78 E C 0.084 176.603 176.600 -0.134 0.000 1.215 78 E CA 0.131 56.483 56.400 -0.079 0.000 0.952 78 E CB -0.072 29.586 29.700 -0.071 0.000 1.058 78 E HN 0.218 nan 8.360 nan 0.000 0.407 79 R N 1.069 121.483 120.500 -0.143 0.000 2.710 79 R HA 0.429 4.769 4.340 -0.000 0.000 0.270 79 R C -0.663 175.550 176.300 -0.145 0.000 1.021 79 R CA -0.851 55.120 56.100 -0.216 0.000 0.889 79 R CB 0.968 31.169 30.300 -0.164 0.000 1.243 79 R HN 0.256 nan 8.270 nan 0.000 0.464 80 H N 0.030 119.055 119.070 -0.074 0.000 2.629 80 H HA 0.080 4.636 4.556 -0.000 0.000 0.357 80 H C 1.156 176.401 175.328 -0.137 0.000 1.121 80 H CA -0.596 55.401 56.048 -0.085 0.000 1.406 80 H CB 1.619 31.405 29.762 0.041 0.000 1.456 80 H HN 0.292 nan 8.280 nan 0.000 0.579 81 V N 2.621 122.446 119.914 -0.148 0.000 2.380 81 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 81 V C 2.291 178.373 176.094 -0.019 0.000 1.063 81 V CA 2.392 64.558 62.300 -0.224 0.000 1.055 81 V CB -0.732 30.719 31.823 -0.620 0.000 0.657 81 V HN 1.083 nan 8.190 nan 0.000 0.455 82 G N -0.830 108.005 108.800 0.058 0.000 2.848 82 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.208 82 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.208 82 G C 0.199 175.122 174.900 0.040 0.000 1.152 82 G CA -0.064 45.096 45.100 0.100 0.000 0.789 82 G HN 0.464 nan 8.290 nan 0.000 0.531 83 D N 0.813 121.250 120.400 0.062 0.000 2.359 83 D HA 0.178 4.818 4.640 -0.000 0.000 0.250 83 D C 1.070 177.387 176.300 0.029 0.000 1.264 83 D CA 0.049 54.064 54.000 0.025 0.000 0.911 83 D CB 1.199 41.953 40.800 -0.076 0.000 1.056 83 D HN 0.117 nan 8.370 nan 0.000 0.499 84 L N 1.505 122.765 121.223 0.061 0.000 2.700 84 L HA 0.232 4.572 4.340 -0.000 0.000 0.234 84 L C 1.516 178.504 176.870 0.196 0.000 1.156 84 L CA -0.237 54.694 54.840 0.152 0.000 0.946 84 L CB -0.298 41.898 42.059 0.229 0.000 1.216 84 L HN 0.549 nan 8.230 nan 0.000 0.493 85 G N 1.015 109.894 108.800 0.132 0.000 2.512 85 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.254 85 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.254 85 G C -0.257 174.745 174.900 0.171 0.000 1.199 85 G CA -0.430 44.741 45.100 0.118 0.000 0.941 85 G HN 0.297 nan 8.290 nan 0.000 0.569 86 N N -0.031 118.746 118.700 0.128 0.000 2.335 86 N HA 0.641 5.381 4.740 -0.000 0.000 0.304 86 N C 0.030 175.573 175.510 0.054 0.000 1.135 86 N CA 0.255 53.377 53.050 0.119 0.000 0.817 86 N CB 2.198 40.729 38.487 0.074 0.000 1.294 86 N HN 1.301 nan 8.380 nan 0.000 0.497 87 V N -1.696 118.229 119.914 0.018 0.000 2.919 87 V HA 0.726 4.846 4.120 -0.000 0.000 0.316 87 V C -0.107 175.992 176.094 0.009 0.000 1.077 87 V CA -0.528 61.717 62.300 -0.092 0.000 0.977 87 V CB 1.641 33.265 31.823 -0.331 0.000 1.039 87 V HN 0.574 nan 8.190 nan 0.000 0.441 88 T N 3.045 117.592 114.554 -0.011 0.000 2.772 88 T HA 0.755 5.105 4.350 -0.000 0.000 0.288 88 T C 0.111 174.827 174.700 0.027 0.000 0.994 88 T CA 0.125 62.245 62.100 0.033 0.000 0.951 88 T CB 1.131 70.006 68.868 0.012 0.000 0.933 88 T HN 1.340 nan 8.240 nan 0.000 0.447 89 A N 3.599 126.468 122.820 0.082 0.000 2.363 89 A HA 0.559 4.879 4.320 -0.000 0.000 0.270 89 A C 0.536 178.142 177.584 0.036 0.000 1.121 89 A CA -0.794 51.268 52.037 0.041 0.000 0.800 89 A CB 0.113 19.145 19.000 0.054 0.000 1.052 89 A HN 0.882 nan 8.150 nan 0.000 0.493 90 D N 1.380 121.787 120.400 0.013 0.000 2.425 90 D HA 0.055 4.694 4.640 -0.000 0.000 0.274 90 D C 1.093 177.403 176.300 0.016 0.000 1.242 90 D CA -0.195 53.812 54.000 0.012 0.000 1.060 90 D CB 0.275 41.076 40.800 0.002 0.000 1.112 90 D HN 0.472 nan 8.370 nan 0.000 0.561 91 K N -0.892 119.515 120.400 0.011 0.000 2.103 91 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 91 K C 0.621 177.227 176.600 0.010 0.000 1.048 91 K CA 1.411 57.705 56.287 0.012 0.000 0.930 91 K CB -0.123 32.382 32.500 0.008 0.000 0.716 91 K HN 0.348 nan 8.250 nan 0.000 0.444 92 D N -0.700 119.703 120.400 0.005 0.000 2.349 92 D HA 0.029 4.669 4.640 -0.000 0.000 0.224 92 D C 0.740 177.039 176.300 -0.002 0.000 1.029 92 D CA 0.979 54.980 54.000 0.002 0.000 0.879 92 D CB 0.587 41.386 40.800 -0.001 0.000 0.906 92 D HN 0.551 nan 8.370 nan 0.000 0.528 93 G N 0.637 109.437 108.800 0.001 0.000 2.132 93 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.234 93 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.234 93 G C 0.176 175.060 174.900 -0.028 0.000 0.989 93 G CA -0.036 45.060 45.100 -0.007 0.000 0.676 93 G HN 0.262 nan 8.290 nan 0.000 0.522 94 V N 0.599 120.499 119.914 -0.022 0.000 2.384 94 V HA 0.782 4.902 4.120 -0.000 0.000 0.287 94 V C 0.575 176.647 176.094 -0.037 0.000 1.020 94 V CA -0.275 62.005 62.300 -0.033 0.000 0.850 94 V CB 1.657 33.466 31.823 -0.023 0.000 0.987 94 V HN 1.139 nan 8.190 nan 0.000 0.436 95 A N 3.450 126.234 122.820 -0.060 0.000 2.253 95 A HA 0.489 4.809 4.320 -0.000 0.000 0.316 95 A C -0.129 177.408 177.584 -0.079 0.000 1.327 95 A CA -0.530 51.463 52.037 -0.073 0.000 0.917 95 A CB 0.009 18.943 19.000 -0.110 0.000 1.162 95 A HN 0.776 nan 8.150 nan 0.000 0.535 96 D N 3.113 123.479 120.400 -0.057 0.000 2.453 96 D HA 0.206 4.846 4.640 -0.000 0.000 0.223 96 D C 0.060 176.323 176.300 -0.063 0.000 1.183 96 D CA 0.310 54.283 54.000 -0.043 0.000 0.933 96 D CB 1.066 41.856 40.800 -0.017 0.000 1.038 96 D HN 0.235 nan 8.370 nan 0.000 0.513 97 V N 1.882 121.732 119.914 -0.105 0.000 2.572 97 V HA 0.142 4.262 4.120 -0.000 0.000 0.291 97 V C 0.783 176.852 176.094 -0.041 0.000 1.039 97 V CA 0.310 62.513 62.300 -0.162 0.000 1.055 97 V CB 1.266 32.895 31.823 -0.324 0.000 0.969 97 V HN 0.421 nan 8.190 nan 0.000 0.482 98 S N 5.857 121.536 115.700 -0.035 0.000 2.609 98 S HA 0.635 5.105 4.470 -0.000 0.000 0.250 98 S C -1.046 173.568 174.600 0.022 0.000 1.112 98 S CA -0.475 57.744 58.200 0.032 0.000 1.102 98 S CB 0.165 63.377 63.200 0.020 0.000 1.124 98 S HN 0.543 nan 8.310 nan 0.000 0.460 99 I N 2.902 123.507 120.570 0.058 0.000 2.689 99 I HA 0.524 4.694 4.170 -0.000 0.000 0.299 99 I C -0.333 175.844 176.117 0.099 0.000 1.059 99 I CA -0.664 60.680 61.300 0.074 0.000 1.055 99 I CB 2.306 40.371 38.000 0.108 0.000 1.243 99 I HN 0.521 nan 8.210 nan 0.000 0.425 100 E N 3.894 124.145 120.200 0.085 0.000 2.199 100 E HA 0.440 4.790 4.350 -0.000 0.000 0.265 100 E C -1.857 174.801 176.600 0.097 0.000 0.882 100 E CA -0.519 55.936 56.400 0.092 0.000 0.759 100 E CB 2.031 31.766 29.700 0.059 0.000 1.148 100 E HN 0.568 nan 8.360 nan 0.000 0.412 101 D N 1.602 122.074 120.400 0.121 0.000 2.879 101 D HA 0.294 4.934 4.640 -0.000 0.000 0.236 101 D C -0.605 175.763 176.300 0.114 0.000 1.171 101 D CA -0.416 53.654 54.000 0.115 0.000 0.868 101 D CB 2.022 42.905 40.800 0.138 0.000 1.598 101 D HN 0.219 nan 8.370 nan 0.000 0.497 102 S N 1.093 116.849 115.700 0.094 0.000 2.539 102 S HA 0.098 4.568 4.470 -0.000 0.000 0.221 102 S C 1.320 175.985 174.600 0.107 0.000 0.987 102 S CA -0.211 58.043 58.200 0.090 0.000 0.929 102 S CB 0.588 63.828 63.200 0.066 0.000 0.832 102 S HN 0.400 nan 8.310 nan 0.000 0.492 103 V N 2.269 122.253 119.914 0.116 0.000 2.575 103 V HA 0.210 4.330 4.120 -0.000 0.000 0.242 103 V C 1.067 177.279 176.094 0.197 0.000 1.045 103 V CA 0.418 62.807 62.300 0.149 0.000 1.065 103 V CB -0.390 31.480 31.823 0.079 0.000 0.717 103 V HN 0.556 nan 8.190 nan 0.000 0.467 104 I N -1.008 119.654 120.570 0.154 0.000 2.938 104 I HA 0.459 4.629 4.170 -0.000 0.000 0.285 104 I C 0.107 176.329 176.117 0.176 0.000 1.182 104 I CA 0.618 62.022 61.300 0.174 0.000 1.388 104 I CB 0.807 38.903 38.000 0.160 0.000 1.390 104 I HN 0.112 nan 8.210 nan 0.000 0.600 105 S N 3.364 119.162 115.700 0.163 0.000 2.618 105 S HA 0.578 5.048 4.470 -0.000 0.000 0.277 105 S C -0.047 174.583 174.600 0.050 0.000 1.138 105 S CA -0.917 57.353 58.200 0.116 0.000 0.844 105 S CB 1.667 64.940 63.200 0.122 0.000 1.127 105 S HN 0.709 nan 8.310 nan 0.000 0.474 106 L N 2.375 123.618 121.223 0.033 0.000 2.700 106 L HA 0.382 4.722 4.340 -0.000 0.000 0.234 106 L C 0.315 177.183 176.870 -0.004 0.000 1.156 106 L CA -0.112 54.720 54.840 -0.014 0.000 0.946 106 L CB 0.056 42.116 42.059 0.001 0.000 1.216 106 L HN 0.644 nan 8.230 nan 0.000 0.493 107 S N -1.624 114.087 115.700 0.018 0.000 2.588 107 S HA 0.827 5.297 4.470 -0.000 0.000 0.269 107 S C -0.127 174.491 174.600 0.031 0.000 1.157 107 S CA -0.090 58.120 58.200 0.016 0.000 0.824 107 S CB 2.176 65.385 63.200 0.014 0.000 1.126 107 S HN 0.351 nan 8.310 nan 0.000 0.464 108 G N 1.789 110.605 108.800 0.025 0.000 2.542 108 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.235 108 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.235 108 G C -0.112 174.828 174.900 0.067 0.000 1.286 108 G CA 0.572 45.688 45.100 0.026 0.000 0.904 108 G HN 0.782 nan 8.290 nan 0.000 0.577 109 D N -0.191 120.250 120.400 0.067 0.000 2.183 109 D HA 0.032 4.672 4.640 -0.000 0.000 0.203 109 D C 1.739 178.276 176.300 0.395 0.000 0.969 109 D CA 1.500 55.599 54.000 0.164 0.000 0.842 109 D CB -0.217 40.639 40.800 0.092 0.000 0.957 109 D HN 0.626 nan 8.370 nan 0.000 0.484 110 H N -0.916 118.252 119.070 0.164 0.000 2.519 110 H HA 0.209 4.765 4.556 -0.000 0.000 0.289 110 H C 0.226 175.723 175.328 0.281 0.000 1.040 110 H CA -0.794 55.414 56.048 0.267 0.000 1.165 110 H CB 0.314 30.148 29.762 0.121 0.000 1.462 110 H HN 0.036 nan 8.280 nan 0.000 0.555 111 C N 2.309 121.760 119.300 0.252 0.000 2.648 111 C HA 0.051 4.511 4.460 -0.000 0.000 0.419 111 C C 1.988 176.902 174.990 -0.126 0.000 1.352 111 C CA -0.226 58.822 59.018 0.050 0.000 1.816 111 C CB -1.327 26.414 27.740 0.003 0.000 2.598 111 C HN 0.696 nan 8.230 nan 0.000 0.598 112 I N 4.109 124.567 120.570 -0.186 0.000 4.018 112 I HA 0.371 4.541 4.170 -0.000 0.000 0.337 112 I C 0.461 176.366 176.117 -0.355 0.000 1.327 112 I CA -0.183 60.910 61.300 -0.345 0.000 1.100 112 I CB -0.304 37.526 38.000 -0.283 0.000 1.025 112 I HN 0.471 nan 8.210 nan 0.000 0.396 113 I N 3.725 124.128 120.570 -0.278 0.000 2.683 113 I HA 0.139 4.309 4.170 -0.000 0.000 0.286 113 I C 1.501 177.499 176.117 -0.198 0.000 1.175 113 I CA 1.476 62.638 61.300 -0.230 0.000 1.429 113 I CB 0.328 38.232 38.000 -0.159 0.000 1.371 113 I HN 0.550 nan 8.210 nan 0.000 0.569 114 G N 4.767 113.465 108.800 -0.170 0.000 2.143 114 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.249 114 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.249 114 G C 0.300 175.113 174.900 -0.145 0.000 0.981 114 G CA -0.274 44.749 45.100 -0.128 0.000 0.665 114 G HN 0.612 nan 8.290 nan 0.000 0.528 115 R N -0.784 119.591 120.500 -0.208 0.000 2.893 115 R HA 0.693 5.033 4.340 -0.000 0.000 0.245 115 R C -0.576 175.629 176.300 -0.158 0.000 1.192 115 R CA -0.539 55.429 56.100 -0.221 0.000 1.077 115 R CB 0.895 30.959 30.300 -0.392 0.000 1.253 115 R HN 0.099 nan 8.270 nan 0.000 0.505 116 T N 1.961 116.441 114.554 -0.124 0.000 2.749 116 T HA 0.266 4.616 4.350 -0.000 0.000 0.287 116 T C -0.635 174.008 174.700 -0.095 0.000 0.970 116 T CA -0.514 61.539 62.100 -0.079 0.000 0.980 116 T CB 0.714 69.564 68.868 -0.031 0.000 0.924 116 T HN 0.157 nan 8.240 nan 0.000 0.456 117 L N 5.340 126.511 121.223 -0.085 0.000 2.326 117 L HA 0.774 5.114 4.340 -0.000 0.000 0.278 117 L C -0.555 176.257 176.870 -0.097 0.000 1.092 117 L CA -0.163 54.603 54.840 -0.122 0.000 0.810 117 L CB 1.099 43.124 42.059 -0.057 0.000 1.153 117 L HN 0.446 nan 8.230 nan 0.000 0.439 118 V N 5.841 125.675 119.914 -0.132 0.000 2.888 118 V HA 0.639 4.759 4.120 -0.000 0.000 0.309 118 V C -1.501 174.624 176.094 0.052 0.000 1.114 118 V CA -0.558 61.716 62.300 -0.043 0.000 0.940 118 V CB 2.456 34.258 31.823 -0.034 0.000 1.021 118 V HN 0.648 nan 8.190 nan 0.000 0.426 119 V N 6.317 126.292 119.914 0.101 0.000 2.628 119 V HA 0.693 4.813 4.120 -0.000 0.000 0.306 119 V C -0.611 175.550 176.094 0.112 0.000 1.045 119 V CA -0.244 62.196 62.300 0.233 0.000 0.905 119 V CB 1.825 33.791 31.823 0.239 0.000 0.997 119 V HN 1.014 nan 8.190 nan 0.000 0.436 120 H N 3.164 122.346 119.070 0.186 0.000 2.651 120 H HA 0.341 4.897 4.556 -0.000 0.000 0.353 120 H C 0.550 176.042 175.328 0.274 0.000 1.178 120 H CA -0.177 55.975 56.048 0.174 0.000 1.224 120 H CB 2.292 32.139 29.762 0.141 0.000 1.702 120 H HN 0.844 nan 8.280 nan 0.000 0.550 121 E N 1.309 121.693 120.200 0.307 0.000 2.070 121 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 121 E C -0.144 176.578 176.600 0.203 0.000 1.004 121 E CA 1.499 58.051 56.400 0.253 0.000 0.805 121 E CB 0.333 30.125 29.700 0.154 0.000 0.744 121 E HN 0.540 nan 8.360 nan 0.000 0.451 122 K N -1.480 118.988 120.400 0.113 0.000 2.208 122 K HA 0.667 4.987 4.320 -0.000 0.000 0.241 122 K C -0.830 175.738 176.600 -0.054 0.000 1.087 122 K CA -0.602 55.644 56.287 -0.069 0.000 0.883 122 K CB 0.871 33.347 32.500 -0.039 0.000 1.360 122 K HN -0.023 nan 8.250 nan 0.000 0.496 123 A N 1.196 123.964 122.820 -0.088 0.000 2.477 123 A HA 0.068 4.388 4.320 -0.000 0.000 0.246 123 A C -0.375 177.211 177.584 0.003 0.000 1.078 123 A CA -0.038 51.977 52.037 -0.036 0.000 0.770 123 A CB -0.108 18.867 19.000 -0.041 0.000 1.011 123 A HN 0.674 nan 8.150 nan 0.000 0.494 124 D N 1.423 121.845 120.400 0.037 0.000 2.417 124 D HA 0.061 4.701 4.640 -0.000 0.000 0.250 124 D C 0.572 176.915 176.300 0.071 0.000 1.166 124 D CA 0.078 54.117 54.000 0.066 0.000 0.881 124 D CB 0.873 41.752 40.800 0.131 0.000 1.164 124 D HN 0.554 nan 8.370 nan 0.000 0.467 125 D N 3.804 124.245 120.400 0.068 0.000 2.349 125 D HA -0.087 4.553 4.640 -0.000 0.000 0.224 125 D C 1.159 177.507 176.300 0.081 0.000 1.029 125 D CA -0.028 54.006 54.000 0.057 0.000 0.879 125 D CB -0.544 40.275 40.800 0.031 0.000 0.906 125 D HN 0.572 nan 8.370 nan 0.000 0.528 126 L N -1.247 120.064 121.223 0.147 0.000 3.865 126 L HA -0.204 4.136 4.340 -0.000 0.000 0.408 126 L C 1.255 178.155 176.870 0.050 0.000 1.209 126 L CA 0.125 55.007 54.840 0.071 0.000 0.940 126 L CB -2.284 39.781 42.059 0.009 0.000 1.971 126 L HN 0.386 nan 8.230 nan 0.000 0.899 127 G N -0.584 108.318 108.800 0.171 0.000 2.148 127 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 127 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 127 G C 0.641 175.566 174.900 0.042 0.000 0.981 127 G CA 0.667 45.833 45.100 0.109 0.000 0.670 127 G HN 0.542 nan 8.290 nan 0.000 0.528 128 K N 0.039 120.460 120.400 0.036 0.000 2.440 128 K HA 0.309 4.629 4.320 -0.000 0.000 0.206 128 K C 2.125 178.733 176.600 0.014 0.000 1.025 128 K CA 0.330 56.627 56.287 0.016 0.000 1.135 128 K CB 0.708 33.214 32.500 0.010 0.000 0.856 128 K HN 0.266 nan 8.250 nan 0.000 0.502 129 G N 0.749 109.559 108.800 0.017 0.000 2.623 129 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.214 129 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.214 129 G C 0.988 175.891 174.900 0.005 0.000 1.138 129 G CA 0.479 45.584 45.100 0.009 0.000 0.794 129 G HN 0.382 nan 8.290 nan 0.000 0.535 130 G N -0.042 108.761 108.800 0.005 0.000 2.176 130 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.252 130 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.252 130 G C 0.015 174.915 174.900 0.000 0.000 1.024 130 G CA 0.572 45.673 45.100 0.002 0.000 0.755 130 G HN 1.122 nan 8.290 nan 0.000 0.507 131 N N -1.814 116.886 118.700 -0.000 0.000 2.697 131 N HA 0.517 5.257 4.740 -0.000 0.000 0.272 131 N C 0.614 176.121 175.510 -0.005 0.000 1.381 131 N CA -0.359 52.689 53.050 -0.003 0.000 0.797 131 N CB 0.648 39.133 38.487 -0.005 0.000 1.523 131 N HN 0.039 nan 8.380 nan 0.000 0.518 132 E N -0.661 119.535 120.200 -0.007 0.000 2.077 132 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 132 E C 0.569 177.159 176.600 -0.018 0.000 0.989 132 E CA 1.177 57.572 56.400 -0.009 0.000 0.800 132 E CB 0.096 29.791 29.700 -0.008 0.000 0.746 132 E HN 0.535 nan 8.360 nan 0.000 0.452 133 E N 0.231 120.416 120.200 -0.025 0.000 2.204 133 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 133 E C 2.003 178.564 176.600 -0.066 0.000 0.989 133 E CA 0.605 56.977 56.400 -0.047 0.000 0.824 133 E CB -0.364 29.310 29.700 -0.043 0.000 0.756 133 E HN 0.121 nan 8.360 nan 0.000 0.477 134 S N 0.465 116.144 115.700 -0.035 0.000 2.370 134 S HA -0.147 4.323 4.470 -0.000 0.000 0.226 134 S C 1.970 176.579 174.600 0.016 0.000 1.033 134 S CA 2.099 60.290 58.200 -0.016 0.000 1.011 134 S CB -0.222 62.984 63.200 0.010 0.000 0.852 134 S HN 0.462 nan 8.310 nan 0.000 0.457 135 T N -2.030 112.534 114.554 0.016 0.000 3.107 135 T HA 0.335 4.685 4.350 -0.000 0.000 0.249 135 T C 1.231 175.960 174.700 0.048 0.000 1.096 135 T CA 0.028 62.154 62.100 0.044 0.000 1.012 135 T CB 0.097 68.976 68.868 0.018 0.000 0.977 135 T HN 0.363 nan 8.240 nan 0.000 0.527 136 K N 0.943 121.334 120.400 -0.015 0.000 2.273 136 K HA 0.135 4.455 4.320 -0.000 0.000 0.206 136 K C 2.268 178.733 176.600 -0.224 0.000 1.072 136 K CA 1.078 57.344 56.287 -0.034 0.000 0.953 136 K CB 0.466 32.927 32.500 -0.064 0.000 1.043 136 K HN 0.412 nan 8.250 nan 0.000 0.477 137 T N -4.021 110.297 114.554 -0.394 0.000 2.969 137 T HA 0.232 4.582 4.350 -0.000 0.000 0.258 137 T C 1.301 175.567 174.700 -0.722 0.000 0.962 137 T CA 0.516 62.269 62.100 -0.579 0.000 0.903 137 T CB 1.100 69.789 68.868 -0.298 0.000 1.177 137 T HN 0.290 nan 8.240 nan 0.000 0.511 138 G N 2.487 110.928 108.800 -0.598 0.000 2.159 138 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.256 138 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.256 138 G C 0.301 175.133 174.900 -0.114 0.000 0.977 138 G CA 0.044 44.986 45.100 -0.263 0.000 0.652 138 G HN 0.705 nan 8.290 nan 0.000 0.531 139 N N -1.784 116.839 118.700 -0.128 0.000 2.738 139 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 139 N C 1.161 176.642 175.510 -0.049 0.000 1.047 139 N CA 1.344 54.355 53.050 -0.065 0.000 0.707 139 N CB -1.302 37.165 38.487 -0.033 0.000 0.937 139 N HN 1.592 nan 8.380 nan 0.000 0.545 140 A N -0.266 122.494 122.820 -0.100 0.000 2.278 140 A HA 0.490 4.809 4.320 -0.000 0.000 0.212 140 A C 1.541 179.181 177.584 0.094 0.000 1.213 140 A CA 1.295 53.290 52.037 -0.070 0.000 0.840 140 A CB -0.089 18.744 19.000 -0.277 0.000 0.866 140 A HN 1.165 nan 8.150 nan 0.000 0.489 141 G N -0.498 108.364 108.800 0.105 0.000 2.562 141 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.250 141 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.250 141 G C 0.237 175.304 174.900 0.278 0.000 1.269 141 G CA -0.169 45.022 45.100 0.153 0.000 0.919 141 G HN 0.828 nan 8.290 nan 0.000 0.574 142 S N 0.659 116.466 115.700 0.178 0.000 2.579 142 S HA 0.408 4.877 4.470 -0.000 0.000 0.275 142 S C 0.941 175.526 174.600 -0.025 0.000 1.345 142 S CA -0.172 58.088 58.200 0.100 0.000 1.031 142 S CB 0.477 63.708 63.200 0.051 0.000 0.892 142 S HN 0.630 nan 8.310 nan 0.000 0.529 143 R N 1.997 122.379 120.500 -0.196 0.000 2.316 143 R HA 0.216 4.556 4.340 -0.000 0.000 0.314 143 R C 0.543 176.742 176.300 -0.169 0.000 1.069 143 R CA -0.156 55.703 56.100 -0.402 0.000 0.959 143 R CB 0.218 30.342 30.300 -0.294 0.000 0.987 143 R HN 0.598 nan 8.270 nan 0.000 0.446 144 L N 1.528 122.669 121.223 -0.137 0.000 2.316 144 L HA 0.300 4.640 4.340 -0.000 0.000 0.207 144 L C 0.632 177.473 176.870 -0.047 0.000 1.070 144 L CA 0.294 55.101 54.840 -0.055 0.000 0.820 144 L CB 0.287 42.333 42.059 -0.023 0.000 0.992 144 L HN 0.666 nan 8.230 nan 0.000 0.466 145 A N -0.705 122.083 122.820 -0.052 0.000 2.594 145 A HA 0.601 4.921 4.320 -0.000 0.000 0.296 145 A C -1.118 176.451 177.584 -0.026 0.000 1.061 145 A CA -0.677 51.342 52.037 -0.030 0.000 0.689 145 A CB 1.013 20.005 19.000 -0.014 0.000 1.280 145 A HN 0.229 nan 8.150 nan 0.000 0.406 146 c N -0.473 118.115 118.600 -0.019 0.000 3.332 146 c HA 1.086 5.655 4.570 -0.000 0.000 0.329 146 c C 0.208 174.294 174.090 -0.008 0.000 1.434 146 c CA -0.075 56.244 56.329 -0.017 0.000 1.314 146 c CB 1.248 43.741 42.510 -0.028 0.000 1.664 146 c HN 2.498 nan 8.230 nan 0.000 0.457 147 G N -0.371 108.424 108.800 -0.008 0.000 2.576 147 G HA2 0.608 4.568 3.960 -0.000 0.000 0.290 147 G HA3 0.608 4.568 3.960 -0.000 0.000 0.290 147 G C -1.771 173.119 174.900 -0.018 0.000 1.442 147 G CA -0.453 44.643 45.100 -0.007 0.000 0.792 147 G HN 1.271 nan 8.290 nan 0.000 0.491 148 V N 0.913 120.814 119.914 -0.023 0.000 2.546 148 V HA 0.348 4.468 4.120 -0.000 0.000 0.284 148 V C 0.481 176.544 176.094 -0.051 0.000 1.050 148 V CA -0.394 61.880 62.300 -0.043 0.000 0.981 148 V CB 1.287 33.088 31.823 -0.037 0.000 0.990 148 V HN 0.536 nan 8.190 nan 0.000 0.474 149 I N 4.274 124.784 120.570 -0.099 0.000 2.379 149 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 149 I C 0.957 176.996 176.117 -0.129 0.000 1.063 149 I CA 0.553 61.769 61.300 -0.140 0.000 1.351 149 I CB 0.654 38.461 38.000 -0.323 0.000 1.410 149 I HN 0.744 nan 8.210 nan 0.000 0.505 150 G N 6.429 115.181 108.800 -0.080 0.000 2.453 150 G HA2 0.665 4.625 3.960 -0.000 0.000 0.323 150 G HA3 0.665 4.625 3.960 -0.000 0.000 0.323 150 G C -0.435 174.435 174.900 -0.050 0.000 1.198 150 G CA -0.837 44.227 45.100 -0.060 0.000 0.959 150 G HN 0.481 nan 8.290 nan 0.000 0.482 151 I N 1.267 121.812 120.570 -0.042 0.000 2.683 151 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 151 I C 0.986 177.100 176.117 -0.005 0.000 1.175 151 I CA 0.308 61.594 61.300 -0.024 0.000 1.429 151 I CB 0.859 38.847 38.000 -0.020 0.000 1.371 151 I HN 0.492 nan 8.210 nan 0.000 0.569 152 A N 6.448 129.274 122.820 0.011 0.000 2.330 152 A HA 0.499 4.819 4.320 -0.000 0.000 0.329 152 A C -0.327 177.275 177.584 0.030 0.000 1.135 152 A CA -0.571 51.479 52.037 0.021 0.000 0.817 152 A CB 1.339 20.356 19.000 0.028 0.000 1.269 152 A HN 0.729 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481