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 3km1_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKKAVAVLKG NSNVEGVVTL SQDDDGPTTV NVRITGLAPG LHGFHLHEYG DATA SEQUENCE DTTNGcMSTG AHFNPXXXXX XXXXXXXXXA GDLGNIVANA DGVAEVTLVD DATA SEQUENCE NQIPLTGPNS VVGRALVVHE LEDDXXXXXX XXXXXXXXAG GRLAcGVVGL DATA SEQUENCE TPI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.707 174.700 0.011 0.000 1.109 2 T CA 0.000 62.106 62.100 0.011 0.000 1.349 2 T CB 0.000 68.874 68.868 0.010 0.000 0.612 3 K N 2.080 122.488 120.400 0.013 0.000 2.426 3 K HA 0.695 5.017 4.320 0.003 0.000 0.251 3 K C -0.917 175.693 176.600 0.016 0.000 0.941 3 K CA -1.232 55.063 56.287 0.014 0.000 0.808 3 K CB 2.282 34.790 32.500 0.014 0.000 1.265 3 K HN 0.311 nan 8.250 nan 0.000 0.432 4 K N 0.810 121.219 120.400 0.015 0.000 2.385 4 K HA 0.766 5.088 4.320 0.003 0.000 0.248 4 K C -1.020 175.591 176.600 0.018 0.000 0.955 4 K CA -0.911 55.386 56.287 0.018 0.000 0.816 4 K CB 2.367 34.877 32.500 0.016 0.000 1.250 4 K HN 0.739 nan 8.250 nan 0.000 0.434 5 A N 0.679 123.513 122.820 0.022 0.000 2.566 5 A HA 0.781 5.103 4.320 0.003 0.000 0.292 5 A C -1.526 176.075 177.584 0.027 0.000 1.112 5 A CA -0.774 51.276 52.037 0.022 0.000 0.707 5 A CB 2.034 21.047 19.000 0.022 0.000 1.302 5 A HN 0.394 nan 8.150 nan 0.000 0.409 6 V N -0.529 119.401 119.914 0.026 0.000 3.049 6 V HA 0.883 5.005 4.120 0.003 0.000 0.309 6 V C -0.829 175.284 176.094 0.032 0.000 1.148 6 V CA 0.164 62.483 62.300 0.031 0.000 0.990 6 V CB 2.012 33.849 31.823 0.023 0.000 1.039 6 V HN 2.159 nan 8.190 nan 0.000 0.430 7 A N 4.570 127.416 122.820 0.042 0.000 2.398 7 A HA 0.820 5.141 4.320 0.003 0.000 0.301 7 A C -1.324 176.283 177.584 0.038 0.000 1.041 7 A CA -0.498 51.563 52.037 0.040 0.000 0.711 7 A CB 1.916 20.949 19.000 0.055 0.000 1.240 7 A HN 1.044 nan 8.150 nan 0.000 0.420 8 V N 3.369 123.298 119.914 0.024 0.000 2.383 8 V HA 0.360 4.481 4.120 0.003 0.000 0.275 8 V C -0.571 175.532 176.094 0.015 0.000 1.036 8 V CA -0.277 62.033 62.300 0.016 0.000 0.889 8 V CB 0.857 32.685 31.823 0.008 0.000 0.985 8 V HN 0.714 nan 8.190 nan 0.000 0.459 9 L N 6.385 127.616 121.223 0.014 0.000 2.295 9 L HA 0.639 4.980 4.340 0.003 0.000 0.285 9 L C 0.095 176.959 176.870 -0.009 0.000 1.035 9 L CA 0.290 55.135 54.840 0.009 0.000 0.806 9 L CB 1.287 43.361 42.059 0.025 0.000 1.214 9 L HN 0.594 nan 8.230 nan 0.000 0.426 10 K N 1.011 121.402 120.400 -0.016 0.000 2.555 10 K HA 0.874 5.196 4.320 0.003 0.000 0.279 10 K C -0.701 175.882 176.600 -0.028 0.000 0.986 10 K CA -0.915 55.359 56.287 -0.022 0.000 0.880 10 K CB 2.654 35.144 32.500 -0.016 0.000 1.474 10 K HN 0.710 nan 8.250 nan 0.000 0.433 11 G N 0.253 109.035 108.800 -0.030 0.000 2.554 11 G HA2 0.151 4.113 3.960 0.003 0.000 0.306 11 G HA3 0.151 4.113 3.960 0.003 0.000 0.306 11 G C -1.610 173.275 174.900 -0.025 0.000 1.320 11 G CA -0.665 44.416 45.100 -0.033 0.000 0.800 11 G HN 0.439 nan 8.290 nan 0.000 0.481 12 N N 0.577 119.263 118.700 -0.023 0.000 3.124 12 N HA 0.458 5.199 4.740 0.003 0.000 0.284 12 N C 0.028 175.529 175.510 -0.014 0.000 1.209 12 N CA 0.597 53.638 53.050 -0.016 0.000 1.149 12 N CB -0.356 38.124 38.487 -0.011 0.000 1.434 12 N HN 0.942 nan 8.380 nan 0.000 0.529 13 S N 0.234 115.924 115.700 -0.017 0.000 2.654 13 S HA 0.191 4.663 4.470 0.003 0.000 0.267 13 S C -0.096 174.491 174.600 -0.021 0.000 1.151 13 S CA -1.009 57.181 58.200 -0.017 0.000 0.873 13 S CB -0.023 63.165 63.200 -0.020 0.000 1.181 13 S HN 0.360 nan 8.310 nan 0.000 0.489 14 N N -0.346 118.340 118.700 -0.023 0.000 2.398 14 N HA 0.191 4.933 4.740 0.003 0.000 0.188 14 N C -0.274 175.213 175.510 -0.038 0.000 1.122 14 N CA 0.211 53.246 53.050 -0.026 0.000 0.866 14 N CB 0.225 38.699 38.487 -0.022 0.000 0.970 14 N HN 0.356 nan 8.380 nan 0.000 0.462 15 V N 2.148 122.033 119.914 -0.048 0.000 2.530 15 V HA 0.186 4.308 4.120 0.003 0.000 0.282 15 V C 0.195 176.256 176.094 -0.055 0.000 1.048 15 V CA -0.089 62.170 62.300 -0.068 0.000 0.997 15 V CB 0.799 32.566 31.823 -0.094 0.000 0.987 15 V HN 0.303 nan 8.190 nan 0.000 0.477 16 E N 3.514 123.680 120.200 -0.056 0.000 2.423 16 E HA 0.841 5.192 4.350 0.003 0.000 0.280 16 E C -0.404 176.169 176.600 -0.045 0.000 1.030 16 E CA -0.607 55.768 56.400 -0.042 0.000 0.812 16 E CB 2.360 32.041 29.700 -0.031 0.000 1.313 16 E HN 0.859 nan 8.360 nan 0.000 0.456 17 G N -0.314 108.468 108.800 -0.031 0.000 2.336 17 G HA2 0.428 4.390 3.960 0.003 0.000 0.286 17 G HA3 0.428 4.390 3.960 0.003 0.000 0.286 17 G C -1.695 173.198 174.900 -0.012 0.000 1.269 17 G CA -0.119 44.963 45.100 -0.031 0.000 0.873 17 G HN 0.671 nan 8.290 nan 0.000 0.494 18 V N -0.465 119.444 119.914 -0.010 0.000 2.808 18 V HA 0.711 4.833 4.120 0.003 0.000 0.308 18 V C -0.623 175.483 176.094 0.021 0.000 1.099 18 V CA -0.678 61.628 62.300 0.010 0.000 0.920 18 V CB 1.787 33.613 31.823 0.004 0.000 1.014 18 V HN 0.864 nan 8.190 nan 0.000 0.425 19 V N 2.934 122.881 119.914 0.054 0.000 2.531 19 V HA 0.675 4.796 4.120 0.003 0.000 0.301 19 V C 0.123 176.262 176.094 0.074 0.000 1.034 19 V CA -0.423 61.929 62.300 0.087 0.000 0.865 19 V CB 2.231 34.170 31.823 0.194 0.000 0.995 19 V HN 1.047 nan 8.190 nan 0.000 0.424 20 T N 3.076 117.667 114.554 0.062 0.000 2.925 20 T HA 0.885 5.237 4.350 0.003 0.000 0.285 20 T C -0.936 173.801 174.700 0.061 0.000 1.021 20 T CA -0.681 61.450 62.100 0.051 0.000 1.042 20 T CB 1.653 70.541 68.868 0.034 0.000 1.037 20 T HN 0.243 nan 8.240 nan 0.000 0.481 21 L N 1.662 122.916 121.223 0.052 0.000 2.386 21 L HA 0.775 5.117 4.340 0.003 0.000 0.271 21 L C 0.014 176.907 176.870 0.037 0.000 0.993 21 L CA -0.599 54.272 54.840 0.051 0.000 0.819 21 L CB 2.309 44.399 42.059 0.051 0.000 1.294 21 L HN 0.850 nan 8.230 nan 0.000 0.414 22 S N 1.831 117.552 115.700 0.035 0.000 2.547 22 S HA 0.698 5.169 4.470 0.003 0.000 0.281 22 S C -1.474 173.142 174.600 0.026 0.000 1.118 22 S CA -0.459 57.758 58.200 0.028 0.000 0.947 22 S CB 1.480 64.694 63.200 0.025 0.000 1.053 22 S HN 0.654 nan 8.310 nan 0.000 0.482 23 Q N 2.602 122.415 119.800 0.022 0.000 2.315 23 Q HA 0.382 4.724 4.340 0.003 0.000 0.273 23 Q C -2.007 174.003 176.000 0.017 0.000 1.053 23 Q CA -0.669 55.146 55.803 0.020 0.000 0.817 23 Q CB 1.527 30.278 28.738 0.022 0.000 1.326 23 Q HN 0.592 nan 8.270 nan 0.000 0.423 24 D N 3.072 123.481 120.400 0.015 0.000 2.256 24 D HA 0.181 4.823 4.640 0.003 0.000 0.240 24 D C 0.098 176.405 176.300 0.011 0.000 1.062 24 D CA 0.118 54.125 54.000 0.012 0.000 0.832 24 D CB 1.663 42.470 40.800 0.012 0.000 1.135 24 D HN 0.749 nan 8.370 nan 0.000 0.484 25 D N 1.935 122.341 120.400 0.010 0.000 3.740 25 D HA -0.292 4.350 4.640 0.003 0.000 0.147 25 D C 0.038 176.345 176.300 0.011 0.000 0.885 25 D CA 1.618 55.624 54.000 0.009 0.000 1.051 25 D CB -0.376 40.428 40.800 0.008 0.000 0.480 25 D HN 0.404 nan 8.370 nan 0.000 0.469 26 D N -0.418 119.988 120.400 0.010 0.000 2.398 26 D HA 0.371 5.013 4.640 0.003 0.000 0.210 26 D C 0.791 177.097 176.300 0.010 0.000 1.094 26 D CA 0.715 54.721 54.000 0.010 0.000 0.839 26 D CB 0.349 41.154 40.800 0.008 0.000 0.963 26 D HN 0.368 nan 8.370 nan 0.000 0.506 27 G N 1.193 109.999 108.800 0.011 0.000 2.481 27 G HA2 0.200 4.162 3.960 0.003 0.000 0.251 27 G HA3 0.200 4.162 3.960 0.003 0.000 0.251 27 G C -2.159 172.748 174.900 0.013 0.000 1.492 27 G CA -0.623 44.484 45.100 0.011 0.000 1.060 27 G HN -0.011 nan 8.290 nan 0.000 0.553 28 P HA 0.196 nan 4.420 nan 0.000 0.271 28 P C -0.537 176.776 177.300 0.022 0.000 1.216 28 P CA 0.170 63.281 63.100 0.018 0.000 0.776 28 P CB 0.822 32.532 31.700 0.017 0.000 0.881 29 T N 2.482 117.052 114.554 0.027 0.000 2.744 29 T HA 0.257 4.609 4.350 0.003 0.000 0.291 29 T C 0.220 174.944 174.700 0.040 0.000 0.957 29 T CA -0.019 62.101 62.100 0.033 0.000 1.002 29 T CB -0.028 68.862 68.868 0.037 0.000 0.919 29 T HN 0.252 nan 8.240 nan 0.000 0.468 30 T N 3.600 118.177 114.554 0.039 0.000 2.780 30 T HA 0.401 4.753 4.350 0.003 0.000 0.294 30 T C 0.024 174.758 174.700 0.056 0.000 0.949 30 T CA -0.445 61.681 62.100 0.043 0.000 1.074 30 T CB 0.524 69.412 68.868 0.034 0.000 0.910 30 T HN 0.311 nan 8.240 nan 0.000 0.501 31 V N 5.391 125.349 119.914 0.073 0.000 2.378 31 V HA 0.373 4.495 4.120 0.003 0.000 0.288 31 V C -0.148 175.996 176.094 0.083 0.000 1.016 31 V CA -1.093 61.268 62.300 0.101 0.000 0.840 31 V CB 1.347 33.268 31.823 0.163 0.000 0.994 31 V HN 0.773 nan 8.190 nan 0.000 0.431 32 N N 3.605 122.344 118.700 0.065 0.000 2.425 32 N HA 0.553 5.295 4.740 0.003 0.000 0.268 32 N C -0.854 174.670 175.510 0.024 0.000 0.991 32 N CA -0.214 52.858 53.050 0.035 0.000 0.931 32 N CB 2.464 40.965 38.487 0.024 0.000 1.130 32 N HN 0.393 nan 8.380 nan 0.000 0.493 33 V N 2.522 122.425 119.914 -0.019 0.000 2.495 33 V HA 0.492 4.614 4.120 0.003 0.000 0.298 33 V C 0.162 176.207 176.094 -0.082 0.000 1.031 33 V CA -0.775 61.477 62.300 -0.080 0.000 0.871 33 V CB 2.074 33.767 31.823 -0.216 0.000 0.988 33 V HN 0.567 nan 8.190 nan 0.000 0.432 34 R N 4.877 125.331 120.500 -0.076 0.000 2.539 34 R HA 0.680 5.022 4.340 0.003 0.000 0.295 34 R C -1.840 174.411 176.300 -0.082 0.000 1.138 34 R CA -0.372 55.685 56.100 -0.073 0.000 0.936 34 R CB 1.126 31.400 30.300 -0.043 0.000 1.182 34 R HN 0.751 nan 8.270 nan 0.000 0.459 35 I N 3.227 123.731 120.570 -0.110 0.000 2.545 35 I HA 0.403 4.574 4.170 0.003 0.000 0.292 35 I C 0.083 176.138 176.117 -0.103 0.000 1.040 35 I CA -0.831 60.401 61.300 -0.113 0.000 1.068 35 I CB 2.525 40.428 38.000 -0.161 0.000 1.251 35 I HN 0.623 nan 8.210 nan 0.000 0.424 36 T N 0.167 114.670 114.554 -0.085 0.000 2.926 36 T HA 0.685 5.037 4.350 0.003 0.000 0.289 36 T C 0.677 175.331 174.700 -0.078 0.000 1.054 36 T CA -0.103 61.954 62.100 -0.072 0.000 1.015 36 T CB 1.802 70.640 68.868 -0.049 0.000 1.167 36 T HN 1.104 nan 8.240 nan 0.000 0.526 37 G N 0.284 109.045 108.800 -0.064 0.000 2.143 37 G HA2 -0.182 3.780 3.960 0.003 0.000 0.249 37 G HA3 -0.182 3.780 3.960 0.003 0.000 0.249 37 G C -0.113 174.741 174.900 -0.077 0.000 0.981 37 G CA 0.166 45.231 45.100 -0.058 0.000 0.665 37 G HN 0.870 nan 8.290 nan 0.000 0.528 38 L N 0.719 121.874 121.223 -0.114 0.000 2.375 38 L HA 0.685 5.027 4.340 0.003 0.000 0.271 38 L C 1.247 178.104 176.870 -0.021 0.000 1.107 38 L CA -0.422 54.312 54.840 -0.176 0.000 0.806 38 L CB 1.337 43.169 42.059 -0.379 0.000 1.146 38 L HN 0.311 nan 8.230 nan 0.000 0.447 39 A N 4.078 126.952 122.820 0.090 0.000 2.520 39 A HA 0.356 4.677 4.320 0.003 0.000 0.245 39 A C -2.246 175.476 177.584 0.229 0.000 1.072 39 A CA -1.014 51.117 52.037 0.157 0.000 0.761 39 A CB -0.616 18.482 19.000 0.163 0.000 1.004 39 A HN 0.412 nan 8.150 nan 0.000 0.499 40 P HA 0.351 nan 4.420 nan 0.000 0.264 40 P C 0.805 178.146 177.300 0.068 0.000 1.183 40 P CA 1.746 64.896 63.100 0.084 0.000 0.763 40 P CB 0.523 32.246 31.700 0.039 0.000 0.807 41 G N 1.432 110.266 108.800 0.057 0.000 2.342 41 G HA2 -0.073 3.888 3.960 0.003 0.000 0.220 41 G HA3 -0.073 3.888 3.960 0.003 0.000 0.220 41 G C -1.483 173.393 174.900 -0.041 0.000 1.243 41 G CA -0.940 44.151 45.100 -0.015 0.000 1.083 41 G HN 0.496 nan 8.290 nan 0.000 0.500 42 L N 1.391 122.525 121.223 -0.148 0.000 2.312 42 L HA 0.584 4.926 4.340 0.003 0.000 0.281 42 L C 0.017 176.692 176.870 -0.326 0.000 1.070 42 L CA -0.726 54.039 54.840 -0.123 0.000 0.805 42 L CB 1.239 43.254 42.059 -0.073 0.000 1.174 42 L HN 0.538 nan 8.230 nan 0.000 0.434 43 H N 1.809 120.886 119.070 0.011 0.000 2.689 43 H HA 0.225 4.782 4.556 0.002 0.000 0.346 43 H C 0.012 175.372 175.328 0.053 0.000 1.037 43 H CA -0.668 55.396 56.048 0.027 0.000 1.234 43 H CB 2.073 31.841 29.762 0.010 0.000 1.572 43 H HN 0.779 nan 8.280 nan 0.000 0.524 44 G N 1.978 110.857 108.800 0.132 0.000 2.414 44 G HA2 0.155 4.117 3.960 0.003 0.000 0.236 44 G HA3 0.155 4.117 3.960 0.003 0.000 0.236 44 G C -0.927 174.035 174.900 0.104 0.000 1.293 44 G CA 0.149 45.276 45.100 0.046 0.000 0.869 44 G HN 0.372 nan 8.290 nan 0.000 0.556 45 F N 2.674 122.579 119.950 -0.075 0.000 2.612 45 F HA 0.489 5.017 4.527 0.001 0.000 0.332 45 F C -0.265 175.670 175.800 0.224 0.000 1.167 45 F CA -1.161 56.858 58.000 0.030 0.000 0.970 45 F CB 1.095 40.140 39.000 0.074 0.000 1.234 45 F HN 0.609 nan 8.300 nan 0.000 0.453 46 H N 4.554 123.573 119.070 -0.086 0.000 2.821 46 H HA 0.545 5.101 4.556 0.001 0.000 0.373 46 H C -1.481 173.802 175.328 -0.074 0.000 1.165 46 H CA -1.479 54.557 56.048 -0.020 0.000 1.154 46 H CB 2.819 32.756 29.762 0.292 0.000 1.765 46 H HN 0.558 nan 8.280 nan 0.000 0.549 47 L N 2.890 124.175 121.223 0.103 0.000 2.290 47 L HA 0.214 4.556 4.340 0.003 0.000 0.284 47 L C -0.547 176.445 176.870 0.205 0.000 1.078 47 L CA 0.066 54.973 54.840 0.111 0.000 0.815 47 L CB 0.061 42.179 42.059 0.099 0.000 1.162 47 L HN 0.617 nan 8.230 nan 0.000 0.435 48 H N 2.808 121.924 119.070 0.078 0.000 2.651 48 H HA 0.179 4.738 4.556 0.005 0.000 0.353 48 H C -0.074 175.218 175.328 -0.061 0.000 1.178 48 H CA -0.474 55.622 56.048 0.080 0.000 1.224 48 H CB 1.990 31.805 29.762 0.089 0.000 1.702 48 H HN 0.736 nan 8.280 nan 0.000 0.550 49 E N 1.283 121.442 120.200 -0.069 0.000 2.107 49 E HA -0.097 4.255 4.350 0.003 0.000 0.191 49 E C -0.545 175.654 176.600 -0.667 0.000 0.982 49 E CA 1.022 57.117 56.400 -0.507 0.000 0.809 49 E CB 0.377 29.692 29.700 -0.642 0.000 0.756 49 E HN 0.338 nan 8.360 nan 0.000 0.459 50 Y N -1.089 119.181 120.300 -0.050 0.000 2.364 50 Y HA 0.435 4.987 4.550 0.004 0.000 0.340 50 Y C 0.703 176.579 175.900 -0.040 0.000 0.975 50 Y CA -0.835 57.229 58.100 -0.059 0.000 1.089 50 Y CB 2.040 40.484 38.460 -0.027 0.000 1.192 50 Y HN -0.079 nan 8.280 nan 0.000 0.454 51 G N 1.976 110.839 108.800 0.106 0.000 3.353 51 G HA2 0.023 3.985 3.960 0.003 0.000 0.247 51 G HA3 0.023 3.985 3.960 0.003 0.000 0.247 51 G C -0.581 174.351 174.900 0.053 0.000 1.025 51 G CA -0.067 45.064 45.100 0.052 0.000 1.863 51 G HN 0.490 nan 8.290 nan 0.000 0.635 52 D N 0.587 121.030 120.400 0.072 0.000 2.440 52 D HA 0.262 4.904 4.640 0.003 0.000 0.239 52 D C 0.931 177.242 176.300 0.020 0.000 1.084 52 D CA -0.527 53.491 54.000 0.030 0.000 0.843 52 D CB 1.323 42.126 40.800 0.005 0.000 1.097 52 D HN 0.078 nan 8.370 nan 0.000 0.531 53 T N -0.239 114.318 114.554 0.005 0.000 3.248 53 T HA 0.061 4.412 4.350 0.003 0.000 0.271 53 T C 1.401 176.096 174.700 -0.007 0.000 1.005 53 T CA 0.113 62.211 62.100 -0.002 0.000 0.902 53 T CB -0.170 68.694 68.868 -0.005 0.000 1.102 53 T HN 0.289 nan 8.240 nan 0.000 0.548 54 T N -0.861 113.687 114.554 -0.010 0.000 2.915 54 T HA -0.012 4.339 4.350 0.003 0.000 0.269 54 T C 1.206 175.899 174.700 -0.011 0.000 1.071 54 T CA 0.927 63.019 62.100 -0.013 0.000 1.132 54 T CB -0.419 68.437 68.868 -0.019 0.000 0.878 54 T HN 0.396 nan 8.240 nan 0.000 0.479 55 N N 1.293 119.988 118.700 -0.009 0.000 2.699 55 N HA 0.391 5.133 4.740 0.003 0.000 0.317 55 N C 0.840 176.346 175.510 -0.006 0.000 1.661 55 N CA 0.502 53.548 53.050 -0.006 0.000 0.979 55 N CB -0.014 38.470 38.487 -0.004 0.000 1.329 55 N HN 0.613 nan 8.380 nan 0.000 0.497 56 G N 0.437 109.231 108.800 -0.009 0.000 2.582 56 G HA2 -0.361 3.601 3.960 0.003 0.000 0.288 56 G HA3 -0.361 3.601 3.960 0.003 0.000 0.288 56 G C 1.049 175.937 174.900 -0.020 0.000 1.247 56 G CA 0.206 45.297 45.100 -0.015 0.000 0.972 56 G HN 0.447 nan 8.290 nan 0.000 0.557 57 c N 0.620 119.199 118.600 -0.035 0.000 2.481 57 c HA 0.184 4.756 4.570 0.003 0.000 0.275 57 c C 3.012 177.075 174.090 -0.046 0.000 1.419 57 c CA 1.389 57.681 56.329 -0.061 0.000 1.773 57 c CB -1.005 41.440 42.510 -0.108 0.000 1.862 57 c HN 0.552 nan 8.230 nan 0.000 0.530 58 M N 1.820 121.413 119.600 -0.012 0.000 2.229 58 M HA -0.074 4.408 4.480 0.003 0.000 0.264 58 M C 2.298 178.624 176.300 0.044 0.000 1.063 58 M CA 1.547 56.859 55.300 0.020 0.000 1.114 58 M CB -1.254 31.362 32.600 0.027 0.000 1.387 58 M HN 0.528 nan 8.290 nan 0.000 0.420 59 S N -0.923 114.795 115.700 0.029 0.000 2.603 59 S HA -0.045 4.426 4.470 0.003 0.000 0.229 59 S C 1.577 176.230 174.600 0.089 0.000 0.972 59 S CA 1.073 59.295 58.200 0.038 0.000 0.935 59 S CB -1.202 62.001 63.200 0.005 0.000 0.769 59 S HN 0.604 nan 8.310 nan 0.000 0.536 60 T N -1.588 113.026 114.554 0.099 0.000 3.160 60 T HA 0.437 4.788 4.350 0.003 0.000 0.257 60 T C 1.363 176.239 174.700 0.294 0.000 1.147 60 T CA 0.467 62.667 62.100 0.167 0.000 1.064 60 T CB -0.963 67.947 68.868 0.070 0.000 0.949 60 T HN 1.025 nan 8.240 nan 0.000 0.526 61 G N 1.473 110.445 108.800 0.288 0.000 2.562 61 G HA2 0.114 4.076 3.960 0.003 0.000 0.250 61 G HA3 0.114 4.076 3.960 0.003 0.000 0.250 61 G C 0.133 175.235 174.900 0.336 0.000 1.269 61 G CA -0.178 45.114 45.100 0.319 0.000 0.919 61 G HN 1.272 nan 8.290 nan 0.000 0.574 62 A N 0.418 123.333 122.820 0.158 0.000 2.257 62 A HA 0.692 5.013 4.320 0.003 0.000 0.289 62 A C 0.857 178.242 177.584 -0.332 0.000 1.095 62 A CA 0.560 52.578 52.037 -0.031 0.000 0.836 62 A CB 0.039 18.937 19.000 -0.169 0.000 1.111 62 A HN 1.808 nan 8.150 nan 0.000 0.497 63 H N -0.603 118.136 119.070 -0.552 0.000 2.972 63 H HA 0.240 4.798 4.556 0.002 0.000 0.343 63 H C -1.318 173.874 175.328 -0.227 0.000 1.054 63 H CA 0.243 55.895 56.048 -0.660 0.000 1.412 63 H CB 0.333 29.767 29.762 -0.547 0.000 1.385 63 H HN 0.433 nan 8.280 nan 0.000 0.600 64 F N 3.521 123.344 119.950 -0.212 0.000 2.436 64 F HA 0.260 4.789 4.527 0.003 0.000 0.340 64 F C -0.054 175.689 175.800 -0.095 0.000 1.113 64 F CA -0.828 57.065 58.000 -0.177 0.000 1.022 64 F CB 1.305 40.205 39.000 -0.167 0.000 1.128 64 F HN 0.519 nan 8.300 nan 0.000 0.466 65 N N 4.538 122.808 118.700 -0.717 0.000 2.622 65 N HA 0.217 4.958 4.740 0.003 0.000 0.213 65 N C -1.976 172.943 175.510 -0.985 0.000 1.037 65 N CA 0.376 53.055 53.050 -0.620 0.000 0.999 65 N CB -1.196 37.105 38.487 -0.310 0.000 1.342 65 N HN 0.380 nan 8.380 nan 0.000 0.465 82 G N -0.015 108.726 108.800 -0.099 0.000 2.985 82 G HA2 0.301 4.263 3.960 0.003 0.000 0.209 82 G HA3 0.301 4.263 3.960 0.003 0.000 0.209 82 G C 0.012 174.852 174.900 -0.099 0.000 1.165 82 G CA 1.079 46.145 45.100 -0.057 0.000 0.776 82 G HN 0.393 nan 8.290 nan 0.000 0.541 83 D N 0.361 120.683 120.400 -0.131 0.000 2.412 83 D HA 0.313 4.954 4.640 0.003 0.000 0.224 83 D C 0.868 177.182 176.300 0.024 0.000 1.093 83 D CA -0.631 53.302 54.000 -0.110 0.000 0.850 83 D CB 1.293 41.979 40.800 -0.191 0.000 1.046 83 D HN -0.144 nan 8.370 nan 0.000 0.507 84 L N 3.134 124.422 121.223 0.108 0.000 2.591 84 L HA 0.366 4.708 4.340 0.003 0.000 0.228 84 L C 1.594 178.587 176.870 0.205 0.000 1.133 84 L CA 0.657 55.578 54.840 0.135 0.000 0.880 84 L CB -0.565 41.565 42.059 0.119 0.000 1.033 84 L HN 0.765 nan 8.230 nan 0.000 0.450 85 G N -0.223 108.697 108.800 0.201 0.000 2.484 85 G HA2 -0.255 3.707 3.960 0.003 0.000 0.225 85 G HA3 -0.255 3.707 3.960 0.003 0.000 0.225 85 G C -0.281 174.741 174.900 0.205 0.000 1.250 85 G CA -0.295 44.906 45.100 0.169 0.000 0.926 85 G HN 0.341 nan 8.290 nan 0.000 0.581 86 N N 0.157 118.943 118.700 0.144 0.000 2.417 86 N HA 0.668 5.410 4.740 0.003 0.000 0.300 86 N C 0.284 175.854 175.510 0.100 0.000 1.102 86 N CA -0.253 52.871 53.050 0.123 0.000 0.886 86 N CB 1.758 40.285 38.487 0.067 0.000 1.203 86 N HN 0.833 nan 8.380 nan 0.000 0.496 87 I N -1.994 118.617 120.570 0.068 0.000 2.750 87 I HA 0.683 4.855 4.170 0.003 0.000 0.308 87 I C -0.920 175.220 176.117 0.037 0.000 1.016 87 I CA -1.091 60.202 61.300 -0.012 0.000 1.098 87 I CB 1.556 39.449 38.000 -0.179 0.000 1.279 87 I HN 0.065 nan 8.210 nan 0.000 0.454 88 V N 3.579 123.503 119.914 0.016 0.000 2.384 88 V HA 0.659 4.780 4.120 0.003 0.000 0.287 88 V C 0.522 176.640 176.094 0.040 0.000 1.020 88 V CA -0.553 61.773 62.300 0.043 0.000 0.850 88 V CB 1.066 32.900 31.823 0.019 0.000 0.987 88 V HN 0.925 nan 8.190 nan 0.000 0.436 89 A N 4.597 127.476 122.820 0.098 0.000 2.328 89 A HA 0.663 4.984 4.320 0.003 0.000 0.284 89 A C 0.361 177.969 177.584 0.039 0.000 1.160 89 A CA -0.526 51.543 52.037 0.054 0.000 0.818 89 A CB 0.239 19.288 19.000 0.082 0.000 1.087 89 A HN 0.988 nan 8.150 nan 0.000 0.504 90 N N 1.838 120.545 118.700 0.012 0.000 2.366 90 N HA 0.399 5.141 4.740 0.003 0.000 0.277 90 N C 1.084 176.600 175.510 0.011 0.000 1.275 90 N CA 0.098 53.153 53.050 0.008 0.000 0.964 90 N CB 0.172 38.659 38.487 -0.001 0.000 1.167 90 N HN 0.517 nan 8.380 nan 0.000 0.568 91 A N -0.927 121.897 122.820 0.007 0.000 2.032 91 A HA -0.183 4.139 4.320 0.003 0.000 0.221 91 A C 1.105 178.692 177.584 0.005 0.000 1.165 91 A CA 1.722 53.764 52.037 0.007 0.000 0.645 91 A CB -0.678 18.324 19.000 0.003 0.000 0.807 91 A HN 0.734 nan 8.150 nan 0.000 0.453 92 D N -1.639 118.761 120.400 -0.000 0.000 2.340 92 D HA 0.286 4.928 4.640 0.003 0.000 0.217 92 D C 1.229 177.523 176.300 -0.009 0.000 1.081 92 D CA 0.909 54.906 54.000 -0.005 0.000 0.842 92 D CB 0.169 40.964 40.800 -0.008 0.000 0.934 92 D HN 0.587 nan 8.370 nan 0.000 0.511 93 G N 0.694 109.490 108.800 -0.006 0.000 2.143 93 G HA2 -0.268 3.694 3.960 0.003 0.000 0.249 93 G HA3 -0.268 3.694 3.960 0.003 0.000 0.249 93 G C 0.318 175.194 174.900 -0.041 0.000 0.981 93 G CA 0.066 45.155 45.100 -0.018 0.000 0.665 93 G HN 0.265 nan 8.290 nan 0.000 0.528 94 V N 0.679 120.573 119.914 -0.033 0.000 2.394 94 V HA 0.754 4.876 4.120 0.003 0.000 0.282 94 V C 0.572 176.637 176.094 -0.048 0.000 1.031 94 V CA -0.065 62.208 62.300 -0.045 0.000 0.881 94 V CB 1.624 33.427 31.823 -0.034 0.000 0.982 94 V HN 1.160 nan 8.190 nan 0.000 0.451 95 A N 4.570 127.346 122.820 -0.075 0.000 2.316 95 A HA 0.648 4.970 4.320 0.003 0.000 0.324 95 A C -0.134 177.395 177.584 -0.092 0.000 1.375 95 A CA -0.490 51.497 52.037 -0.082 0.000 0.882 95 A CB 0.214 19.143 19.000 -0.117 0.000 1.152 95 A HN 0.828 nan 8.150 nan 0.000 0.512 96 E N 1.429 121.590 120.200 -0.064 0.000 2.145 96 E HA 0.500 4.851 4.350 0.003 0.000 0.262 96 E C -1.442 175.130 176.600 -0.047 0.000 0.883 96 E CA -0.335 56.032 56.400 -0.056 0.000 0.748 96 E CB 2.131 31.808 29.700 -0.038 0.000 1.140 96 E HN 0.414 nan 8.360 nan 0.000 0.417 97 V N 2.521 122.403 119.914 -0.054 0.000 3.120 97 V HA 0.434 4.556 4.120 0.003 0.000 0.303 97 V C -1.263 174.820 176.094 -0.019 0.000 1.238 97 V CA -0.351 61.928 62.300 -0.035 0.000 1.008 97 V CB 2.753 34.551 31.823 -0.041 0.000 1.064 97 V HN 0.591 nan 8.190 nan 0.000 0.434 98 T N 6.650 121.204 114.554 0.001 0.000 2.770 98 T HA 0.664 5.015 4.350 0.003 0.000 0.283 98 T C -0.548 174.171 174.700 0.032 0.000 0.988 98 T CA -0.159 61.952 62.100 0.018 0.000 0.957 98 T CB 0.803 69.681 68.868 0.017 0.000 0.930 98 T HN 0.513 nan 8.240 nan 0.000 0.443 99 L N 2.731 123.987 121.223 0.055 0.000 2.330 99 L HA 0.795 5.137 4.340 0.003 0.000 0.271 99 L C -0.568 176.341 176.870 0.064 0.000 1.013 99 L CA -1.249 53.633 54.840 0.070 0.000 0.816 99 L CB 1.829 43.958 42.059 0.117 0.000 1.287 99 L HN 0.284 nan 8.230 nan 0.000 0.435 100 V N 0.861 120.808 119.914 0.055 0.000 2.444 100 V HA 0.429 4.551 4.120 0.003 0.000 0.294 100 V C -1.098 175.022 176.094 0.045 0.000 1.022 100 V CA -0.406 61.921 62.300 0.045 0.000 0.850 100 V CB 1.810 33.653 31.823 0.033 0.000 0.992 100 V HN 0.667 nan 8.190 nan 0.000 0.426 101 D N 3.372 123.798 120.400 0.044 0.000 2.863 101 D HA 0.286 4.928 4.640 0.003 0.000 0.245 101 D C -0.045 176.271 176.300 0.026 0.000 1.211 101 D CA -0.391 53.632 54.000 0.037 0.000 0.888 101 D CB 1.863 42.691 40.800 0.047 0.000 1.483 101 D HN 0.433 nan 8.370 nan 0.000 0.533 102 N N 2.177 120.887 118.700 0.016 0.000 2.322 102 N HA 0.010 4.752 4.740 0.003 0.000 0.216 102 N C 0.044 175.557 175.510 0.004 0.000 1.144 102 N CA 0.140 53.197 53.050 0.011 0.000 0.830 102 N CB 0.660 39.151 38.487 0.007 0.000 1.034 102 N HN 0.385 nan 8.380 nan 0.000 0.484 103 Q N 0.309 120.111 119.800 0.004 0.000 2.135 103 Q HA 0.322 4.664 4.340 0.003 0.000 0.231 103 Q C -0.150 175.855 176.000 0.008 0.000 0.817 103 Q CA -0.005 55.794 55.803 -0.007 0.000 1.073 103 Q CB 0.995 29.718 28.738 -0.025 0.000 1.176 103 Q HN 0.340 nan 8.270 nan 0.000 0.478 104 I N 1.616 122.200 120.570 0.023 0.000 2.697 104 I HA 0.280 4.452 4.170 0.003 0.000 0.279 104 I C -2.419 173.724 176.117 0.042 0.000 1.171 104 I CA -1.930 59.395 61.300 0.041 0.000 1.135 104 I CB 1.060 39.084 38.000 0.039 0.000 1.445 104 I HN -0.271 nan 8.210 nan 0.000 0.541 105 P HA 0.126 nan 4.420 nan 0.000 0.267 105 P C 0.600 177.925 177.300 0.041 0.000 1.205 105 P CA 0.079 63.203 63.100 0.041 0.000 0.765 105 P CB 0.846 32.572 31.700 0.045 0.000 0.828 106 L N 1.325 122.567 121.223 0.030 0.000 2.607 106 L HA 0.163 4.505 4.340 0.003 0.000 0.228 106 L C 1.070 177.952 176.870 0.020 0.000 1.123 106 L CA 0.339 55.194 54.840 0.025 0.000 0.890 106 L CB -0.434 41.638 42.059 0.022 0.000 1.103 106 L HN 0.456 nan 8.230 nan 0.000 0.468 107 T N -3.200 111.367 114.554 0.022 0.000 2.865 107 T HA 0.760 5.112 4.350 0.003 0.000 0.294 107 T C 0.143 174.857 174.700 0.022 0.000 1.119 107 T CA -0.140 61.971 62.100 0.019 0.000 1.007 107 T CB 2.509 71.386 68.868 0.015 0.000 1.225 107 T HN 0.238 nan 8.240 nan 0.000 0.515 108 G N 1.322 110.133 108.800 0.019 0.000 2.760 108 G HA2 -0.056 3.906 3.960 0.003 0.000 0.246 108 G HA3 -0.056 3.906 3.960 0.003 0.000 0.246 108 G C -2.040 172.877 174.900 0.027 0.000 1.359 108 G CA -0.262 44.850 45.100 0.021 0.000 0.861 108 G HN 0.773 nan 8.290 nan 0.000 0.541 109 P HA -0.037 nan 4.420 nan 0.000 0.217 109 P C 1.185 178.523 177.300 0.062 0.000 1.148 109 P CA 1.739 64.862 63.100 0.037 0.000 0.828 109 P CB -0.141 31.577 31.700 0.031 0.000 0.783 110 N N -1.430 117.312 118.700 0.070 0.000 2.268 110 N HA 0.061 4.803 4.740 0.003 0.000 0.204 110 N C 0.026 175.621 175.510 0.141 0.000 1.124 110 N CA -0.223 52.903 53.050 0.126 0.000 0.838 110 N CB 0.042 38.579 38.487 0.083 0.000 0.994 110 N HN -0.022 nan 8.380 nan 0.000 0.489 111 S N 0.763 116.508 115.700 0.075 0.000 2.558 111 S HA -0.022 4.449 4.470 0.003 0.000 0.293 111 S C 1.425 176.042 174.600 0.028 0.000 1.292 111 S CA -0.461 57.768 58.200 0.047 0.000 1.063 111 S CB 0.611 63.822 63.200 0.018 0.000 0.831 111 S HN 0.239 nan 8.310 nan 0.000 0.499 112 V N 4.046 123.978 119.914 0.030 0.000 3.623 112 V HA 0.301 4.423 4.120 0.003 0.000 0.271 112 V C 0.539 176.600 176.094 -0.055 0.000 1.248 112 V CA -0.101 62.184 62.300 -0.025 0.000 1.156 112 V CB -0.508 31.335 31.823 0.034 0.000 0.870 112 V HN 0.553 nan 8.190 nan 0.000 0.453 113 V N 2.741 122.636 119.914 -0.032 0.000 2.540 113 V HA 0.532 4.653 4.120 0.003 0.000 0.297 113 V C 1.679 177.745 176.094 -0.047 0.000 1.024 113 V CA 1.337 63.621 62.300 -0.027 0.000 1.105 113 V CB -0.201 31.615 31.823 -0.011 0.000 0.938 113 V HN 0.906 nan 8.190 nan 0.000 0.482 114 G N 4.346 113.123 108.800 -0.038 0.000 2.176 114 G HA2 -0.215 3.746 3.960 0.003 0.000 0.253 114 G HA3 -0.215 3.746 3.960 0.003 0.000 0.253 114 G C 0.439 175.305 174.900 -0.058 0.000 0.979 114 G CA 0.305 45.383 45.100 -0.036 0.000 0.641 114 G HN 0.609 nan 8.290 nan 0.000 0.530 115 R N 0.081 120.520 120.500 -0.101 0.000 2.601 115 R HA 0.827 5.168 4.340 0.003 0.000 0.220 115 R C 0.231 176.497 176.300 -0.056 0.000 1.329 115 R CA -0.011 56.002 56.100 -0.144 0.000 1.043 115 R CB 0.638 30.754 30.300 -0.306 0.000 1.807 115 R HN 0.670 nan 8.270 nan 0.000 0.537 116 A N 0.679 123.481 122.820 -0.031 0.000 2.435 116 A HA 0.579 4.901 4.320 0.003 0.000 0.304 116 A C -1.047 176.551 177.584 0.024 0.000 1.064 116 A CA -0.692 51.352 52.037 0.012 0.000 0.727 116 A CB 1.172 20.190 19.000 0.031 0.000 1.284 116 A HN 0.437 nan 8.150 nan 0.000 0.415 117 L N 1.801 123.028 121.223 0.006 0.000 2.309 117 L HA 0.646 4.988 4.340 0.003 0.000 0.282 117 L C -0.900 175.968 176.870 -0.004 0.000 1.036 117 L CA -0.800 54.023 54.840 -0.028 0.000 0.806 117 L CB 1.811 43.865 42.059 -0.009 0.000 1.220 117 L HN 0.460 nan 8.230 nan 0.000 0.429 118 V N 3.866 123.765 119.914 -0.024 0.000 2.588 118 V HA 0.400 4.522 4.120 0.003 0.000 0.304 118 V C -0.486 175.620 176.094 0.019 0.000 1.042 118 V CA -0.716 61.532 62.300 -0.087 0.000 0.877 118 V CB 2.538 34.160 31.823 -0.336 0.000 0.996 118 V HN 0.435 nan 8.190 nan 0.000 0.425 119 V N 4.756 124.673 119.914 0.006 0.000 2.435 119 V HA 0.572 4.693 4.120 0.003 0.000 0.290 119 V C -0.426 175.616 176.094 -0.087 0.000 1.030 119 V CA -0.217 62.128 62.300 0.075 0.000 0.881 119 V CB 1.369 33.232 31.823 0.067 0.000 0.983 119 V HN 0.895 nan 8.190 nan 0.000 0.445 120 H N 3.635 122.731 119.070 0.044 0.000 2.525 120 H HA 0.301 4.859 4.556 0.003 0.000 0.340 120 H C 0.688 176.112 175.328 0.160 0.000 1.168 120 H CA 0.084 56.158 56.048 0.044 0.000 1.247 120 H CB 2.090 31.833 29.762 -0.031 0.000 1.568 120 H HN 0.858 nan 8.280 nan 0.000 0.536 121 E N 1.594 121.959 120.200 0.274 0.000 2.077 121 E HA -0.065 4.287 4.350 0.003 0.000 0.193 121 E C -0.090 176.604 176.600 0.156 0.000 0.989 121 E CA 0.840 57.377 56.400 0.228 0.000 0.800 121 E CB 0.346 30.132 29.700 0.142 0.000 0.746 121 E HN 0.368 nan 8.360 nan 0.000 0.452 122 L N 0.535 121.811 121.223 0.089 0.000 2.260 122 L HA 0.312 4.654 4.340 0.003 0.000 0.265 122 L C 0.249 177.085 176.870 -0.056 0.000 1.015 122 L CA -1.244 53.574 54.840 -0.037 0.000 0.826 122 L CB 1.170 43.219 42.059 -0.017 0.000 1.373 122 L HN 0.091 nan 8.230 nan 0.000 0.450 123 E N -0.228 119.920 120.200 -0.087 0.000 2.422 123 E HA -0.032 4.320 4.350 0.003 0.000 0.260 123 E C -0.761 175.828 176.600 -0.018 0.000 1.108 123 E CA -0.696 55.671 56.400 -0.055 0.000 0.943 123 E CB 0.569 30.237 29.700 -0.053 0.000 0.961 123 E HN 0.406 nan 8.360 nan 0.000 0.443 124 D N 1.988 122.400 120.400 0.019 0.000 2.581 124 D HA -0.099 4.543 4.640 0.003 0.000 0.238 124 D C -0.027 176.291 176.300 0.030 0.000 1.145 124 D CA 0.334 54.372 54.000 0.065 0.000 0.866 124 D CB 0.203 41.071 40.800 0.113 0.000 1.151 124 D HN 0.430 nan 8.370 nan 0.000 0.500 141 G N -0.352 108.471 108.800 0.037 0.000 2.645 141 G HA2 0.295 4.256 3.960 0.003 0.000 0.239 141 G HA3 0.295 4.256 3.960 0.003 0.000 0.239 141 G C 0.845 175.885 174.900 0.233 0.000 1.331 141 G CA -0.005 45.162 45.100 0.113 0.000 0.890 141 G HN 1.997 nan 8.290 nan 0.000 0.572 142 G N -0.612 108.291 108.800 0.171 0.000 2.559 142 G HA2 0.442 4.404 3.960 0.003 0.000 0.235 142 G HA3 0.442 4.404 3.960 0.003 0.000 0.235 142 G C 0.409 175.382 174.900 0.122 0.000 1.266 142 G CA 0.096 45.279 45.100 0.138 0.000 0.847 142 G HN 0.745 nan 8.290 nan 0.000 0.583 143 R N 1.927 122.414 120.500 -0.021 0.000 2.308 143 R HA 0.191 4.533 4.340 0.003 0.000 0.325 143 R C 1.175 177.393 176.300 -0.136 0.000 1.161 143 R CA -0.392 55.562 56.100 -0.243 0.000 1.022 143 R CB 0.638 30.775 30.300 -0.272 0.000 1.091 143 R HN 0.469 nan 8.270 nan 0.000 0.497 144 L N 1.391 122.546 121.223 -0.113 0.000 2.109 144 L HA 0.040 4.381 4.340 0.003 0.000 0.207 144 L C 0.925 177.751 176.870 -0.074 0.000 1.086 144 L CA 0.894 55.695 54.840 -0.064 0.000 0.760 144 L CB -0.072 41.957 42.059 -0.049 0.000 0.910 144 L HN 0.596 nan 8.230 nan 0.000 0.437 145 A N -1.397 121.366 122.820 -0.094 0.000 2.612 145 A HA 0.615 4.937 4.320 0.003 0.000 0.293 145 A C -1.264 176.277 177.584 -0.072 0.000 1.075 145 A CA -0.503 51.492 52.037 -0.069 0.000 0.680 145 A CB 1.255 20.224 19.000 -0.052 0.000 1.279 145 A HN 0.228 nan 8.150 nan 0.000 0.411 146 c N -0.973 117.598 118.600 -0.049 0.000 3.311 146 c HA 1.039 5.611 4.570 0.003 0.000 0.325 146 c C 0.013 174.095 174.090 -0.012 0.000 1.352 146 c CA -0.069 56.235 56.329 -0.041 0.000 1.308 146 c CB 1.205 43.665 42.510 -0.083 0.000 1.619 146 c HN 2.432 nan 8.230 nan 0.000 0.469 147 G N 0.186 108.988 108.800 0.003 0.000 2.720 147 G HA2 0.621 4.583 3.960 0.003 0.000 0.295 147 G HA3 0.621 4.583 3.960 0.003 0.000 0.295 147 G C -1.510 173.397 174.900 0.012 0.000 1.437 147 G CA -0.520 44.586 45.100 0.010 0.000 0.886 147 G HN 1.263 nan 8.290 nan 0.000 0.509 148 V N 1.011 120.930 119.914 0.009 0.000 2.555 148 V HA 0.233 4.355 4.120 0.003 0.000 0.286 148 V C 0.669 176.767 176.094 0.007 0.000 1.044 148 V CA -0.503 61.801 62.300 0.006 0.000 1.026 148 V CB 1.428 33.254 31.823 0.005 0.000 0.981 148 V HN 0.527 nan 8.190 nan 0.000 0.480 149 V N 5.002 124.917 119.914 0.001 0.000 2.439 149 V HA 0.533 4.655 4.120 0.003 0.000 0.271 149 V C 0.878 176.974 176.094 0.002 0.000 1.040 149 V CA 0.402 62.705 62.300 0.004 0.000 1.002 149 V CB 0.609 32.431 31.823 -0.003 0.000 1.000 149 V HN 1.032 nan 8.190 nan 0.000 0.477 150 G N 4.170 112.975 108.800 0.008 0.000 2.533 150 G HA2 0.683 4.644 3.960 0.003 0.000 0.304 150 G HA3 0.683 4.644 3.960 0.003 0.000 0.304 150 G C -0.903 174.002 174.900 0.008 0.000 1.263 150 G CA -1.039 44.065 45.100 0.006 0.000 0.964 150 G HN 0.596 nan 8.290 nan 0.000 0.479 151 L N 0.480 121.707 121.223 0.006 0.000 2.439 151 L HA 0.541 4.883 4.340 0.003 0.000 0.269 151 L C 0.817 177.692 176.870 0.008 0.000 1.179 151 L CA 0.006 54.851 54.840 0.008 0.000 0.828 151 L CB 1.364 43.426 42.059 0.006 0.000 1.106 151 L HN 0.534 nan 8.230 nan 0.000 0.467 152 T N 2.025 116.585 114.554 0.010 0.000 2.868 152 T HA 0.473 4.825 4.350 0.003 0.000 0.306 152 T C -2.698 172.008 174.700 0.009 0.000 1.224 152 T CA -1.292 60.813 62.100 0.010 0.000 1.012 152 T CB 1.895 70.770 68.868 0.012 0.000 1.221 152 T HN 0.244 nan 8.240 nan 0.000 0.499 153 P HA 0.464 nan 4.420 nan 0.000 0.264 153 P C -0.227 177.078 177.300 0.008 0.000 1.193 153 P CA 0.028 63.132 63.100 0.007 0.000 0.763 153 P CB 0.029 31.733 31.700 0.006 0.000 0.810 154 I N 0.000 120.575 120.570 0.008 0.000 2.984 154 I HA 0.000 4.172 4.170 0.003 0.000 0.288 154 I CA 0.000 61.305 61.300 0.008 0.000 1.566 154 I CB 0.000 38.005 38.000 0.008 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494