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 2gzf_1_B DATA FIRST_RESID 2 DATA SEQUENCE ESKRNKPGKA TGKGKPVGDK WLDDAGKDSG APIPDRIADK LRDKEFKSFD DATA SEQUENCE DFRKAVWEEV SKDPELSKNL NPSNKSSVSK GYSPFTPKNQ QVGGRKVYEL DATA SEQUENCE HHDKPISQGG EVYDMDNIRV TTPKRHIDIH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.597 176.600 -0.005 0.000 1.382 2 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 2 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 3 S N -0.718 114.981 115.700 -0.002 0.000 2.651 3 S HA 0.484 4.953 4.470 -0.001 0.000 0.279 3 S C -0.023 174.567 174.600 -0.016 0.000 1.148 3 S CA -0.460 57.733 58.200 -0.012 0.000 0.837 3 S CB 1.696 64.894 63.200 -0.002 0.000 1.138 3 S HN 0.055 nan 8.310 nan 0.000 0.478 4 K N 0.341 120.714 120.400 -0.044 0.000 2.365 4 K HA 0.267 4.586 4.320 -0.001 0.000 0.195 4 K C 1.715 178.278 176.600 -0.062 0.000 1.079 4 K CA 0.006 56.261 56.287 -0.054 0.000 0.979 4 K CB 0.081 32.523 32.500 -0.096 0.000 0.929 4 K HN 0.402 nan 8.250 nan 0.000 0.523 5 R N 0.978 121.426 120.500 -0.086 0.000 2.241 5 R HA -0.002 4.337 4.340 -0.001 0.000 0.224 5 R C 0.865 177.211 176.300 0.076 0.000 1.101 5 R CA 0.817 56.872 56.100 -0.076 0.000 0.995 5 R CB -0.110 30.156 30.300 -0.057 0.000 0.870 5 R HN 0.106 nan 8.270 nan 0.000 0.463 6 N N 0.872 119.623 118.700 0.084 0.000 2.270 6 N HA -0.023 4.716 4.740 -0.001 0.000 0.198 6 N C -0.192 175.407 175.510 0.148 0.000 1.117 6 N CA 0.236 53.365 53.050 0.131 0.000 0.845 6 N CB 0.501 39.044 38.487 0.094 0.000 0.980 6 N HN 0.154 nan 8.380 nan 0.000 0.486 7 K N 1.925 122.417 120.400 0.153 0.000 2.201 7 K HA 0.317 4.636 4.320 -0.001 0.000 0.278 7 K C -2.605 174.159 176.600 0.273 0.000 1.027 7 K CA -1.610 54.775 56.287 0.163 0.000 0.909 7 K CB 1.019 33.591 32.500 0.119 0.000 1.062 7 K HN -0.192 nan 8.250 nan 0.000 0.465 8 P HA 0.160 nan 4.420 nan 0.000 0.269 8 P C -0.681 176.672 177.300 0.087 0.000 1.209 8 P CA -0.259 62.932 63.100 0.152 0.000 0.776 8 P CB 1.113 32.852 31.700 0.065 0.000 0.876 9 G N 0.704 109.365 108.800 -0.233 0.000 2.576 9 G HA2 0.440 4.399 3.960 -0.001 0.000 0.290 9 G HA3 0.440 4.399 3.960 -0.001 0.000 0.290 9 G C -1.722 172.860 174.900 -0.530 0.000 1.442 9 G CA -0.760 44.133 45.100 -0.344 0.000 0.792 9 G HN 0.277 nan 8.290 nan 0.000 0.491 10 K N 0.060 120.314 120.400 -0.244 0.000 2.138 10 K HA 0.657 4.976 4.320 -0.001 0.000 0.263 10 K C 0.186 176.786 176.600 0.000 0.000 0.965 10 K CA -0.429 55.780 56.287 -0.129 0.000 0.868 10 K CB 2.153 34.612 32.500 -0.068 0.000 1.083 10 K HN 0.669 nan 8.250 nan 0.000 0.443 11 A N 1.907 124.828 122.820 0.169 0.000 2.401 11 A HA 0.340 4.659 4.320 -0.001 0.000 0.259 11 A C 0.219 177.893 177.584 0.150 0.000 1.103 11 A CA -0.051 52.133 52.037 0.244 0.000 0.789 11 A CB 0.102 19.404 19.000 0.504 0.000 1.035 11 A HN 0.784 nan 8.150 nan 0.000 0.491 12 T N -0.992 113.631 114.554 0.116 0.000 2.838 12 T HA 0.889 5.238 4.350 -0.001 0.000 0.292 12 T C 0.081 174.823 174.700 0.070 0.000 1.113 12 T CA -0.134 62.014 62.100 0.080 0.000 1.008 12 T CB 1.350 70.253 68.868 0.059 0.000 1.259 12 T HN 2.603 nan 8.240 nan 0.000 0.520 13 G N 0.602 109.433 108.800 0.051 0.000 2.619 13 G HA2 0.091 4.050 3.960 -0.001 0.000 0.686 13 G HA3 0.091 4.050 3.960 -0.001 0.000 0.686 13 G C -0.349 174.573 174.900 0.036 0.000 1.256 13 G CA -0.080 45.044 45.100 0.040 0.000 0.826 13 G HN 0.826 nan 8.290 nan 0.000 0.619 14 K N 0.366 120.780 120.400 0.023 0.000 2.276 14 K HA 0.511 4.830 4.320 -0.001 0.000 0.198 14 K C 1.842 178.444 176.600 0.003 0.000 1.052 14 K CA 1.870 58.164 56.287 0.012 0.000 0.984 14 K CB -0.271 32.233 32.500 0.006 0.000 0.836 14 K HN 2.271 nan 8.250 nan 0.000 0.490 15 G N 1.114 109.919 108.800 0.008 0.000 2.645 15 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.246 15 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.246 15 G C -0.829 174.063 174.900 -0.013 0.000 1.322 15 G CA -0.121 44.978 45.100 -0.003 0.000 0.898 15 G HN 0.157 nan 8.290 nan 0.000 0.573 16 K N 0.236 120.619 120.400 -0.030 0.000 2.508 16 K HA 0.519 4.838 4.320 -0.001 0.000 0.260 16 K C -2.897 173.668 176.600 -0.059 0.000 0.949 16 K CA -1.813 54.459 56.287 -0.025 0.000 0.834 16 K CB 2.754 35.256 32.500 0.003 0.000 1.365 16 K HN 0.318 nan 8.250 nan 0.000 0.437 17 P HA -0.005 nan 4.420 nan 0.000 0.268 17 P C -0.842 176.420 177.300 -0.063 0.000 1.204 17 P CA -0.385 62.676 63.100 -0.064 0.000 0.768 17 P CB 0.594 32.272 31.700 -0.036 0.000 0.842 18 V N 0.697 120.544 119.914 -0.112 0.000 3.074 18 V HA 0.999 5.118 4.120 -0.001 0.000 0.314 18 V C -0.023 176.044 176.094 -0.046 0.000 1.117 18 V CA -0.606 61.648 62.300 -0.077 0.000 1.014 18 V CB 1.889 33.573 31.823 -0.231 0.000 1.057 18 V HN 0.635 nan 8.190 nan 0.000 0.438 19 G N -0.064 108.758 108.800 0.037 0.000 3.209 19 G HA2 0.469 4.428 3.960 -0.001 0.000 0.236 19 G HA3 0.469 4.428 3.960 -0.001 0.000 0.236 19 G C -0.257 174.703 174.900 0.100 0.000 1.329 19 G CA 0.063 45.191 45.100 0.046 0.000 1.015 19 G HN 0.655 nan 8.290 nan 0.000 0.571 20 D N -0.144 120.307 120.400 0.084 0.000 2.218 20 D HA -0.059 4.580 4.640 -0.001 0.000 0.204 20 D C 1.678 178.056 176.300 0.129 0.000 0.976 20 D CA 0.902 54.963 54.000 0.102 0.000 0.853 20 D CB 0.197 41.038 40.800 0.068 0.000 0.939 20 D HN 0.349 nan 8.370 nan 0.000 0.481 21 K N -0.208 120.266 120.400 0.123 0.000 2.469 21 K HA -0.011 4.308 4.320 -0.001 0.000 0.201 21 K C 1.258 177.948 176.600 0.150 0.000 1.028 21 K CA -0.491 55.862 56.287 0.110 0.000 1.170 21 K CB 0.154 32.701 32.500 0.079 0.000 0.874 21 K HN 0.144 nan 8.250 nan 0.000 0.507 22 W N 1.755 123.054 121.300 -0.002 0.000 2.301 22 W HA -0.261 4.399 4.660 0.001 0.000 0.325 22 W C 1.144 177.650 176.519 -0.021 0.000 1.250 22 W CA 1.597 58.934 57.345 -0.013 0.000 1.261 22 W CB -0.484 28.962 29.460 -0.023 0.000 1.157 22 W HN 0.023 nan 8.180 nan 0.000 0.473 23 L N 0.431 121.471 121.223 -0.306 0.000 2.395 23 L HA -0.124 4.216 4.340 -0.001 0.000 0.218 23 L C 1.994 178.754 176.870 -0.185 0.000 1.130 23 L CA 1.152 55.648 54.840 -0.573 0.000 0.826 23 L CB -0.815 40.829 42.059 -0.693 0.000 0.941 23 L HN -0.099 nan 8.230 nan 0.000 0.451 24 D N 0.284 120.652 120.400 -0.054 0.000 2.144 24 D HA -0.190 4.450 4.640 -0.001 0.000 0.199 24 D C 1.682 177.986 176.300 0.006 0.000 0.984 24 D CA 1.118 55.126 54.000 0.012 0.000 0.834 24 D CB -0.123 40.696 40.800 0.032 0.000 0.955 24 D HN 0.186 nan 8.370 nan 0.000 0.465 25 D N 0.007 120.402 120.400 -0.009 0.000 2.221 25 D HA -0.082 4.557 4.640 -0.001 0.000 0.204 25 D C 1.892 178.185 176.300 -0.012 0.000 0.982 25 D CA 0.917 54.921 54.000 0.006 0.000 0.857 25 D CB -0.291 40.535 40.800 0.044 0.000 0.934 25 D HN 0.160 nan 8.370 nan 0.000 0.475 26 A N 0.337 123.123 122.820 -0.056 0.000 2.024 26 A HA -0.029 4.290 4.320 -0.001 0.000 0.220 26 A C 2.133 179.737 177.584 0.034 0.000 1.164 26 A CA 1.705 53.734 52.037 -0.013 0.000 0.643 26 A CB -0.578 18.438 19.000 0.027 0.000 0.806 26 A HN 0.284 nan 8.150 nan 0.000 0.451 27 G N -0.837 107.984 108.800 0.036 0.000 3.371 27 G HA2 0.361 4.320 3.960 -0.001 0.000 0.248 27 G HA3 0.361 4.320 3.960 -0.001 0.000 0.248 27 G C 0.259 175.163 174.900 0.007 0.000 1.161 27 G CA -0.269 44.843 45.100 0.019 0.000 0.796 27 G HN 0.470 nan 8.290 nan 0.000 0.539 28 K N 0.718 121.122 120.400 0.007 0.000 2.422 28 K HA 0.414 4.733 4.320 -0.001 0.000 0.251 28 K C -0.470 176.132 176.600 0.004 0.000 0.933 28 K CA -0.892 55.398 56.287 0.006 0.000 0.798 28 K CB 2.242 34.750 32.500 0.014 0.000 1.238 28 K HN -0.067 nan 8.250 nan 0.000 0.428 29 D N 0.356 120.756 120.400 0.000 0.000 3.798 29 D HA -0.212 4.428 4.640 -0.001 0.000 0.150 29 D C 0.445 176.744 176.300 -0.002 0.000 0.953 29 D CA 1.755 55.757 54.000 0.004 0.000 1.089 29 D CB -0.871 39.939 40.800 0.016 0.000 0.535 29 D HN 0.563 nan 8.370 nan 0.000 0.563 30 S N 1.618 117.330 115.700 0.020 0.000 2.605 30 S HA 0.470 4.939 4.470 -0.001 0.000 0.217 30 S C 0.950 175.586 174.600 0.059 0.000 0.958 30 S CA 0.836 59.063 58.200 0.044 0.000 0.919 30 S CB 0.828 64.076 63.200 0.079 0.000 0.780 30 S HN 0.973 nan 8.310 nan 0.000 0.507 31 G N 1.210 110.027 108.800 0.028 0.000 2.710 31 G HA2 0.209 4.168 3.960 -0.001 0.000 0.668 31 G HA3 0.209 4.168 3.960 -0.001 0.000 0.668 31 G C -0.401 174.531 174.900 0.053 0.000 1.320 31 G CA -0.767 44.350 45.100 0.028 0.000 0.860 31 G HN 0.744 nan 8.290 nan 0.000 0.538 32 A N 1.353 124.197 122.820 0.041 0.000 2.316 32 A HA 0.867 5.186 4.320 -0.001 0.000 0.284 32 A C -1.291 176.411 177.584 0.197 0.000 1.115 32 A CA -0.592 51.509 52.037 0.106 0.000 0.812 32 A CB 0.591 19.574 19.000 -0.028 0.000 1.064 32 A HN 0.815 nan 8.150 nan 0.000 0.489 33 P HA 0.155 nan 4.420 nan 0.000 0.274 33 P C -0.392 177.066 177.300 0.263 0.000 1.246 33 P CA -0.272 62.940 63.100 0.187 0.000 0.795 33 P CB 0.454 32.224 31.700 0.116 0.000 1.006 34 I N 2.086 122.741 120.570 0.142 0.000 2.598 34 I HA 0.082 4.251 4.170 -0.001 0.000 0.284 34 I C -1.944 174.135 176.117 -0.063 0.000 1.140 34 I CA -2.131 59.214 61.300 0.075 0.000 1.420 34 I CB -0.619 37.420 38.000 0.065 0.000 1.387 34 I HN 0.146 nan 8.210 nan 0.000 0.553 35 P HA 0.009 nan 4.420 nan 0.000 0.265 35 P C 0.441 177.619 177.300 -0.203 0.000 1.193 35 P CA -0.071 62.809 63.100 -0.366 0.000 0.765 35 P CB 0.460 31.763 31.700 -0.661 0.000 0.823 36 D N 4.148 124.460 120.400 -0.148 0.000 2.172 36 D HA -0.243 4.396 4.640 -0.001 0.000 0.196 36 D C 1.287 177.527 176.300 -0.099 0.000 0.999 36 D CA 1.777 55.722 54.000 -0.093 0.000 0.856 36 D CB -0.586 40.172 40.800 -0.070 0.000 0.934 36 D HN 0.372 nan 8.370 nan 0.000 0.453 37 R N -0.246 120.170 120.500 -0.140 0.000 2.096 37 R HA -0.002 4.337 4.340 -0.001 0.000 0.235 37 R C 2.317 178.544 176.300 -0.121 0.000 1.127 37 R CA 0.935 56.960 56.100 -0.126 0.000 0.968 37 R CB -0.207 30.002 30.300 -0.152 0.000 0.861 37 R HN 0.232 nan 8.270 nan 0.000 0.440 38 I N 0.802 121.273 120.570 -0.164 0.000 2.286 38 I HA -0.114 4.055 4.170 -0.001 0.000 0.245 38 I C 2.467 178.540 176.117 -0.073 0.000 1.104 38 I CA 1.131 62.342 61.300 -0.148 0.000 1.397 38 I CB -1.344 36.522 38.000 -0.223 0.000 1.072 38 I HN 0.137 nan 8.210 nan 0.000 0.417 39 A N 0.607 123.397 122.820 -0.050 0.000 1.933 39 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 39 A C 1.948 179.544 177.584 0.020 0.000 1.175 39 A CA 1.881 53.927 52.037 0.015 0.000 0.628 39 A CB -0.581 18.429 19.000 0.017 0.000 0.814 39 A HN 0.344 nan 8.150 nan 0.000 0.444 40 D N -0.249 120.144 120.400 -0.011 0.000 2.144 40 D HA -0.102 4.537 4.640 -0.001 0.000 0.199 40 D C 1.875 178.178 176.300 0.004 0.000 0.984 40 D CA 1.333 55.330 54.000 -0.006 0.000 0.834 40 D CB -0.187 40.600 40.800 -0.023 0.000 0.955 40 D HN 0.526 nan 8.370 nan 0.000 0.465 41 K N -0.241 120.156 120.400 -0.004 0.000 2.228 41 K HA 0.116 4.435 4.320 -0.001 0.000 0.202 41 K C 1.911 178.538 176.600 0.045 0.000 1.051 41 K CA 0.388 56.678 56.287 0.004 0.000 0.960 41 K CB 0.310 32.799 32.500 -0.020 0.000 0.743 41 K HN 0.134 nan 8.250 nan 0.000 0.458 42 L N 0.233 121.506 121.223 0.084 0.000 2.513 42 L HA 0.129 4.468 4.340 -0.001 0.000 0.222 42 L C 0.986 177.995 176.870 0.231 0.000 1.096 42 L CA -0.297 54.666 54.840 0.206 0.000 0.857 42 L CB 0.054 42.262 42.059 0.248 0.000 1.026 42 L HN 0.078 nan 8.230 nan 0.000 0.469 43 R N 1.666 122.250 120.500 0.141 0.000 2.537 43 R HA -0.120 4.219 4.340 -0.001 0.000 0.281 43 R C 0.043 176.387 176.300 0.073 0.000 0.988 43 R CA 0.885 57.051 56.100 0.110 0.000 1.077 43 R CB 0.118 30.456 30.300 0.063 0.000 0.932 43 R HN 0.252 nan 8.270 nan 0.000 0.409 44 D N 0.729 121.166 120.400 0.062 0.000 2.911 44 D HA -0.179 4.460 4.640 -0.001 0.000 0.199 44 D C -0.766 175.502 176.300 -0.053 0.000 1.041 44 D CA 1.309 55.311 54.000 0.004 0.000 1.013 44 D CB -0.621 40.175 40.800 -0.007 0.000 1.093 44 D HN 0.616 nan 8.370 nan 0.000 0.431 45 K N 1.111 121.473 120.400 -0.064 0.000 2.270 45 K HA 0.294 4.613 4.320 -0.001 0.000 0.276 45 K C 0.504 176.798 176.600 -0.509 0.000 1.023 45 K CA -0.022 56.093 56.287 -0.285 0.000 0.955 45 K CB 1.176 33.469 32.500 -0.345 0.000 0.975 45 K HN 0.120 nan 8.250 nan 0.000 0.471 46 E N 2.467 122.330 120.200 -0.561 0.000 2.249 46 E HA 0.223 4.572 4.350 -0.001 0.000 0.280 46 E C -1.294 174.836 176.600 -0.782 0.000 1.016 46 E CA -0.520 55.576 56.400 -0.507 0.000 0.830 46 E CB 0.590 30.129 29.700 -0.268 0.000 1.081 46 E HN 0.253 nan 8.360 nan 0.000 0.395 47 F N 2.790 122.630 119.950 -0.184 0.000 2.495 47 F HA 0.340 4.866 4.527 -0.003 0.000 0.327 47 F C 1.162 176.942 175.800 -0.034 0.000 1.103 47 F CA -0.800 57.155 58.000 -0.074 0.000 0.949 47 F CB 1.716 40.729 39.000 0.022 0.000 1.142 47 F HN 0.427 nan 8.300 nan 0.000 0.457 48 K N 0.652 121.183 120.400 0.219 0.000 2.296 48 K HA 0.059 4.379 4.320 -0.001 0.000 0.200 48 K C 0.114 176.875 176.600 0.268 0.000 1.048 48 K CA 0.712 57.108 56.287 0.182 0.000 0.966 48 K CB 0.167 32.744 32.500 0.128 0.000 0.754 48 K HN 0.694 nan 8.250 nan 0.000 0.466 49 S N -1.938 113.990 115.700 0.380 0.000 2.588 49 S HA 0.179 4.648 4.470 -0.001 0.000 0.269 49 S C 0.112 175.016 174.600 0.507 0.000 1.157 49 S CA -0.930 57.511 58.200 0.403 0.000 0.824 49 S CB 0.344 63.699 63.200 0.258 0.000 1.126 49 S HN 0.031 nan 8.310 nan 0.000 0.464 50 F N 1.651 121.739 119.950 0.230 0.000 2.216 50 F HA -0.006 4.519 4.527 -0.002 0.000 0.300 50 F C 1.877 177.817 175.800 0.233 0.000 1.085 50 F CA 2.128 60.221 58.000 0.155 0.000 1.326 50 F CB -0.401 38.587 39.000 -0.020 0.000 1.027 50 F HN 0.889 nan 8.300 nan 0.000 0.497 51 D N -0.181 120.327 120.400 0.180 0.000 2.144 51 D HA -0.194 4.445 4.640 -0.001 0.000 0.199 51 D C 1.796 178.119 176.300 0.039 0.000 0.984 51 D CA 1.668 55.717 54.000 0.083 0.000 0.834 51 D CB -0.200 40.680 40.800 0.134 0.000 0.955 51 D HN 0.242 nan 8.370 nan 0.000 0.465 52 D N -0.613 119.863 120.400 0.126 0.000 2.144 52 D HA -0.165 4.474 4.640 -0.001 0.000 0.199 52 D C 1.784 178.100 176.300 0.026 0.000 0.984 52 D CA 0.498 54.593 54.000 0.158 0.000 0.834 52 D CB -0.451 40.522 40.800 0.289 0.000 0.955 52 D HN 0.311 nan 8.370 nan 0.000 0.465 53 F N 2.182 121.946 119.950 -0.310 0.000 2.126 53 F HA -0.171 4.354 4.527 -0.003 0.000 0.299 53 F C 2.377 177.788 175.800 -0.648 0.000 1.096 53 F CA 1.400 58.857 58.000 -0.906 0.000 1.255 53 F CB -0.066 38.431 39.000 -0.838 0.000 0.997 53 F HN -0.230 nan 8.300 nan 0.000 0.479 54 R N 1.011 121.155 120.500 -0.593 0.000 2.083 54 R HA -0.241 4.098 4.340 -0.001 0.000 0.237 54 R C 2.450 178.592 176.300 -0.264 0.000 1.137 54 R CA 2.071 57.898 56.100 -0.456 0.000 0.951 54 R CB -0.605 29.588 30.300 -0.178 0.000 0.851 54 R HN 0.350 nan 8.270 nan 0.000 0.434 55 K N -0.112 120.230 120.400 -0.098 0.000 2.044 55 K HA -0.169 4.150 4.320 -0.001 0.000 0.210 55 K C 1.963 178.525 176.600 -0.064 0.000 1.049 55 K CA 1.710 58.017 56.287 0.032 0.000 0.927 55 K CB -0.219 32.325 32.500 0.073 0.000 0.713 55 K HN 0.293 nan 8.250 nan 0.000 0.443 56 A N 0.562 123.257 122.820 -0.210 0.000 1.902 56 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 56 A C 2.245 179.618 177.584 -0.353 0.000 1.181 56 A CA 1.620 53.535 52.037 -0.203 0.000 0.623 56 A CB -0.653 18.273 19.000 -0.124 0.000 0.818 56 A HN 0.183 nan 8.150 nan 0.000 0.443 57 V N -1.786 117.716 119.914 -0.687 0.000 2.252 57 V HA -0.339 3.780 4.120 -0.001 0.000 0.249 57 V C 2.314 178.096 176.094 -0.520 0.000 1.056 57 V CA 2.187 64.035 62.300 -0.754 0.000 1.022 57 V CB -1.102 30.063 31.823 -1.097 0.000 0.641 57 V HN 0.828 nan 8.190 nan 0.000 0.445 58 W N 0.034 121.264 121.300 -0.117 0.000 2.436 58 W HA -0.058 4.602 4.660 -0.000 0.000 0.284 58 W C 2.490 178.995 176.519 -0.024 0.000 1.225 58 W CA 0.794 58.123 57.345 -0.027 0.000 1.271 58 W CB -0.254 29.209 29.460 0.004 0.000 1.114 58 W HN 0.253 nan 8.180 nan 0.000 0.559 59 E N 0.447 120.723 120.200 0.127 0.000 2.110 59 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 59 E C 1.920 178.536 176.600 0.026 0.000 0.988 59 E CA 1.152 57.591 56.400 0.064 0.000 0.804 59 E CB -0.193 29.525 29.700 0.030 0.000 0.745 59 E HN 0.248 nan 8.360 nan 0.000 0.458 60 E N 0.485 120.666 120.200 -0.031 0.000 2.107 60 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 60 E C 2.352 178.936 176.600 -0.027 0.000 0.982 60 E CA 0.503 56.872 56.400 -0.052 0.000 0.809 60 E CB -0.212 29.422 29.700 -0.109 0.000 0.756 60 E HN 0.116 nan 8.360 nan 0.000 0.459 61 V N 2.128 122.049 119.914 0.011 0.000 2.287 61 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 61 V C 2.689 178.853 176.094 0.117 0.000 1.053 61 V CA 2.164 64.526 62.300 0.104 0.000 1.027 61 V CB -0.923 31.102 31.823 0.335 0.000 0.646 61 V HN 0.354 nan 8.190 nan 0.000 0.447 62 S N 0.192 115.968 115.700 0.126 0.000 2.383 62 S HA -0.274 4.196 4.470 -0.001 0.000 0.229 62 S C 1.886 176.515 174.600 0.048 0.000 1.030 62 S CA 1.741 59.995 58.200 0.090 0.000 1.002 62 S CB -0.474 62.772 63.200 0.077 0.000 0.829 62 S HN 0.652 nan 8.310 nan 0.000 0.467 63 K N 0.968 121.386 120.400 0.029 0.000 2.418 63 K HA 0.138 4.458 4.320 -0.001 0.000 0.195 63 K C 0.093 176.692 176.600 -0.001 0.000 1.035 63 K CA 0.502 56.795 56.287 0.009 0.000 1.003 63 K CB 0.023 32.523 32.500 -0.001 0.000 0.793 63 K HN 0.377 nan 8.250 nan 0.000 0.494 64 D N 0.884 121.282 120.400 -0.003 0.000 2.373 64 D HA 0.079 4.718 4.640 -0.001 0.000 0.227 64 D C -1.827 174.469 176.300 -0.006 0.000 1.091 64 D CA -2.515 51.472 54.000 -0.022 0.000 0.840 64 D CB 1.575 42.340 40.800 -0.059 0.000 1.060 64 D HN -0.131 nan 8.370 nan 0.000 0.502 65 P HA -0.134 nan 4.420 nan 0.000 0.218 65 P C 0.912 178.215 177.300 0.005 0.000 1.148 65 P CA 0.849 63.952 63.100 0.004 0.000 0.822 65 P CB 0.637 32.336 31.700 -0.001 0.000 0.784 66 E N -0.339 119.853 120.200 -0.013 0.000 2.150 66 E HA -0.047 4.303 4.350 -0.001 0.000 0.193 66 E C 2.201 178.801 176.600 -0.000 0.000 0.985 66 E CA 0.823 57.214 56.400 -0.015 0.000 0.814 66 E CB -0.418 29.255 29.700 -0.044 0.000 0.752 66 E HN 0.380 nan 8.360 nan 0.000 0.466 67 L N 0.441 121.660 121.223 -0.006 0.000 2.200 67 L HA -0.021 4.318 4.340 -0.001 0.000 0.200 67 L C 2.553 179.504 176.870 0.135 0.000 1.072 67 L CA 1.015 55.887 54.840 0.053 0.000 0.787 67 L CB -0.486 41.549 42.059 -0.041 0.000 0.957 67 L HN 0.057 nan 8.230 nan 0.000 0.459 68 S N 0.908 116.667 115.700 0.098 0.000 2.423 68 S HA -0.198 4.271 4.470 -0.001 0.000 0.231 68 S C 1.908 176.557 174.600 0.083 0.000 1.014 68 S CA 1.045 59.307 58.200 0.105 0.000 0.965 68 S CB -0.446 62.801 63.200 0.079 0.000 0.785 68 S HN 0.511 nan 8.310 nan 0.000 0.495 69 K N 1.538 121.977 120.400 0.065 0.000 2.360 69 K HA -0.059 4.260 4.320 -0.001 0.000 0.201 69 K C 0.754 177.391 176.600 0.062 0.000 1.046 69 K CA 1.652 57.971 56.287 0.053 0.000 0.945 69 K CB -0.681 31.842 32.500 0.039 0.000 0.750 69 K HN 0.514 nan 8.250 nan 0.000 0.464 70 N N 0.508 119.259 118.700 0.085 0.000 2.276 70 N HA 0.204 4.943 4.740 -0.001 0.000 0.212 70 N C -0.871 174.692 175.510 0.088 0.000 1.127 70 N CA -0.236 52.867 53.050 0.088 0.000 0.834 70 N CB 0.347 38.901 38.487 0.112 0.000 1.014 70 N HN 0.064 nan 8.380 nan 0.000 0.491 71 L N 0.855 122.130 121.223 0.086 0.000 2.334 71 L HA 0.363 4.703 4.340 -0.001 0.000 0.276 71 L C 0.102 177.009 176.870 0.060 0.000 1.014 71 L CA -1.227 53.660 54.840 0.079 0.000 0.815 71 L CB 1.154 43.268 42.059 0.091 0.000 1.268 71 L HN 0.215 nan 8.230 nan 0.000 0.428 72 N N 2.601 121.333 118.700 0.052 0.000 2.347 72 N HA 0.206 4.945 4.740 -0.001 0.000 0.253 72 N C -2.264 173.265 175.510 0.031 0.000 1.274 72 N CA -1.448 51.623 53.050 0.036 0.000 0.941 72 N CB 0.476 38.978 38.487 0.025 0.000 1.200 72 N HN 0.194 nan 8.380 nan 0.000 0.514 73 P HA -0.086 nan 4.420 nan 0.000 0.216 73 P C 1.204 178.514 177.300 0.015 0.000 1.153 73 P CA 1.757 64.866 63.100 0.016 0.000 0.858 73 P CB 0.089 31.793 31.700 0.008 0.000 0.789 74 S N -0.871 114.833 115.700 0.007 0.000 2.356 74 S HA -0.144 4.325 4.470 -0.001 0.000 0.223 74 S C 1.841 176.462 174.600 0.034 0.000 1.032 74 S CA 1.268 59.469 58.200 0.001 0.000 1.005 74 S CB -1.097 62.080 63.200 -0.038 0.000 0.867 74 S HN 0.195 nan 8.310 nan 0.000 0.449 75 N N 1.216 119.948 118.700 0.053 0.000 2.223 75 N HA -0.003 4.736 4.740 -0.001 0.000 0.185 75 N C 1.559 177.113 175.510 0.073 0.000 1.016 75 N CA 0.850 53.954 53.050 0.091 0.000 0.863 75 N CB -0.183 38.364 38.487 0.100 0.000 0.983 75 N HN 0.418 nan 8.380 nan 0.000 0.429 76 K N 0.284 120.718 120.400 0.057 0.000 2.063 76 K HA -0.029 4.290 4.320 -0.001 0.000 0.208 76 K C 2.076 178.696 176.600 0.034 0.000 1.048 76 K CA 1.243 57.561 56.287 0.050 0.000 0.928 76 K CB -0.090 32.434 32.500 0.040 0.000 0.713 76 K HN 0.065 nan 8.250 nan 0.000 0.442 77 S N 0.634 116.348 115.700 0.024 0.000 2.370 77 S HA -0.139 4.330 4.470 -0.001 0.000 0.226 77 S C 2.113 176.703 174.600 -0.016 0.000 1.033 77 S CA 1.323 59.523 58.200 0.001 0.000 1.011 77 S CB -0.182 63.021 63.200 0.006 0.000 0.852 77 S HN 0.228 nan 8.310 nan 0.000 0.457 78 S N 1.135 116.862 115.700 0.046 0.000 2.348 78 S HA -0.121 4.348 4.470 -0.001 0.000 0.221 78 S C 2.272 176.875 174.600 0.006 0.000 1.033 78 S CA 1.557 59.809 58.200 0.086 0.000 1.010 78 S CB -0.548 62.793 63.200 0.235 0.000 0.891 78 S HN 0.559 nan 8.310 nan 0.000 0.442 79 V N 1.598 121.537 119.914 0.042 0.000 2.594 79 V HA -0.098 4.021 4.120 -0.001 0.000 0.253 79 V C 2.240 178.370 176.094 0.060 0.000 1.069 79 V CA 1.876 64.232 62.300 0.094 0.000 1.082 79 V CB -1.498 30.430 31.823 0.175 0.000 0.680 79 V HN 0.592 nan 8.190 nan 0.000 0.469 80 S N 0.736 116.438 115.700 0.003 0.000 2.399 80 S HA -0.178 4.291 4.470 -0.001 0.000 0.231 80 S C 1.810 176.364 174.600 -0.077 0.000 1.022 80 S CA 1.489 59.676 58.200 -0.021 0.000 0.983 80 S CB -0.671 62.512 63.200 -0.028 0.000 0.803 80 S HN 0.734 nan 8.310 nan 0.000 0.480 81 K N 0.805 121.088 120.400 -0.194 0.000 2.458 81 K HA 0.236 4.555 4.320 -0.001 0.000 0.194 81 K C 1.266 177.745 176.600 -0.202 0.000 1.024 81 K CA 0.411 56.495 56.287 -0.339 0.000 1.108 81 K CB -0.194 31.803 32.500 -0.838 0.000 0.846 81 K HN 0.591 nan 8.250 nan 0.000 0.518 82 G N 1.292 110.083 108.800 -0.014 0.000 2.162 82 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.260 82 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.260 82 G C -0.086 174.991 174.900 0.296 0.000 0.976 82 G CA 0.004 45.198 45.100 0.156 0.000 0.655 82 G HN 0.176 nan 8.290 nan 0.000 0.533 83 Y N 1.051 121.378 120.300 0.045 0.000 2.379 83 Y HA 0.585 5.134 4.550 -0.002 0.000 0.337 83 Y C 1.167 176.895 175.900 -0.287 0.000 1.238 83 Y CA -1.055 57.010 58.100 -0.057 0.000 1.405 83 Y CB 0.892 39.322 38.460 -0.049 0.000 1.310 83 Y HN 0.144 nan 8.280 nan 0.000 0.569 84 S N 4.715 120.219 115.700 -0.326 0.000 2.549 84 S HA 0.290 4.759 4.470 -0.001 0.000 0.279 84 S C -2.425 171.759 174.600 -0.693 0.000 1.321 84 S CA -1.304 56.298 58.200 -0.996 0.000 1.054 84 S CB 0.201 63.037 63.200 -0.606 0.000 0.899 84 S HN 0.327 nan 8.310 nan 0.000 0.497 85 P HA 0.208 nan 4.420 nan 0.000 0.274 85 P C -0.700 176.495 177.300 -0.175 0.000 1.231 85 P CA -0.345 62.604 63.100 -0.252 0.000 0.790 85 P CB 0.201 31.789 31.700 -0.188 0.000 0.951 86 F N 0.500 120.395 119.950 -0.091 0.000 2.429 86 F HA 0.180 4.706 4.527 -0.002 0.000 0.348 86 F C 1.853 177.544 175.800 -0.182 0.000 1.109 86 F CA 0.392 58.305 58.000 -0.144 0.000 1.232 86 F CB 0.144 39.087 39.000 -0.095 0.000 1.157 86 F HN 0.252 nan 8.300 nan 0.000 0.564 87 T N 1.019 115.392 114.554 -0.301 0.000 2.847 87 T HA 0.471 4.820 4.350 -0.001 0.000 0.279 87 T C -2.585 172.056 174.700 -0.098 0.000 0.984 87 T CA -2.122 59.720 62.100 -0.429 0.000 0.988 87 T CB 0.974 69.411 68.868 -0.718 0.000 1.040 87 T HN 0.189 nan 8.240 nan 0.000 0.528 88 P HA 0.136 nan 4.420 nan 0.000 0.267 88 P C 0.778 178.056 177.300 -0.036 0.000 1.200 88 P CA -0.384 62.705 63.100 -0.018 0.000 0.772 88 P CB 0.496 32.194 31.700 -0.003 0.000 0.855 89 K N 3.378 123.768 120.400 -0.017 0.000 2.089 89 K HA -0.282 4.037 4.320 -0.001 0.000 0.210 89 K C 1.259 177.844 176.600 -0.026 0.000 1.048 89 K CA 2.302 58.578 56.287 -0.017 0.000 0.926 89 K CB -0.337 32.155 32.500 -0.013 0.000 0.714 89 K HN 0.500 nan 8.250 nan 0.000 0.448 90 N N -0.095 118.590 118.700 -0.024 0.000 2.550 90 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 90 N C 0.859 176.349 175.510 -0.032 0.000 1.110 90 N CA 0.849 53.885 53.050 -0.023 0.000 0.912 90 N CB 0.136 38.614 38.487 -0.014 0.000 0.968 90 N HN 0.261 nan 8.380 nan 0.000 0.448 91 Q N -0.182 119.586 119.800 -0.052 0.000 2.282 91 Q HA 0.193 4.532 4.340 -0.001 0.000 0.206 91 Q C -0.198 175.746 176.000 -0.093 0.000 0.878 91 Q CA 0.121 55.880 55.803 -0.073 0.000 0.944 91 Q CB 0.526 29.203 28.738 -0.101 0.000 1.100 91 Q HN 0.639 nan 8.270 nan 0.000 0.509 92 Q N 0.224 119.977 119.800 -0.078 0.000 2.260 92 Q HA 0.427 4.766 4.340 -0.001 0.000 0.238 92 Q C -0.650 175.321 176.000 -0.048 0.000 0.948 92 Q CA -0.271 55.488 55.803 -0.073 0.000 0.895 92 Q CB 1.892 30.601 28.738 -0.047 0.000 1.218 92 Q HN -0.150 nan 8.270 nan 0.000 0.470 93 V N 2.034 121.922 119.914 -0.044 0.000 2.398 93 V HA 0.415 4.535 4.120 -0.001 0.000 0.282 93 V C 0.642 176.719 176.094 -0.027 0.000 1.014 93 V CA 0.202 62.483 62.300 -0.031 0.000 0.838 93 V CB 0.489 32.295 31.823 -0.027 0.000 1.018 93 V HN 1.095 nan 8.190 nan 0.000 0.432 94 G N 4.865 113.652 108.800 -0.021 0.000 2.651 94 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.315 94 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.315 94 G C 1.106 175.997 174.900 -0.015 0.000 1.258 94 G CA 0.653 45.744 45.100 -0.016 0.000 1.002 94 G HN 1.492 nan 8.290 nan 0.000 0.551 95 G N 0.156 108.946 108.800 -0.018 0.000 2.848 95 G HA2 0.291 4.250 3.960 -0.001 0.000 0.208 95 G HA3 0.291 4.250 3.960 -0.001 0.000 0.208 95 G C 0.884 175.762 174.900 -0.036 0.000 1.152 95 G CA 0.805 45.895 45.100 -0.018 0.000 0.789 95 G HN 0.646 nan 8.290 nan 0.000 0.531 96 R N 0.636 121.109 120.500 -0.045 0.000 2.230 96 R HA 0.365 4.704 4.340 -0.001 0.000 0.337 96 R C 0.350 176.591 176.300 -0.099 0.000 1.063 96 R CA -0.111 55.946 56.100 -0.072 0.000 0.935 96 R CB 0.742 31.012 30.300 -0.049 0.000 1.121 96 R HN 0.093 nan 8.270 nan 0.000 0.486 97 K N 1.110 121.415 120.400 -0.158 0.000 2.438 97 K HA 0.106 4.425 4.320 -0.001 0.000 0.206 97 K C 0.182 176.564 176.600 -0.364 0.000 1.081 97 K CA 0.077 56.271 56.287 -0.155 0.000 1.053 97 K CB 1.305 33.827 32.500 0.038 0.000 0.908 97 K HN 0.346 nan 8.250 nan 0.000 0.556 98 V N -2.080 117.556 119.914 -0.464 0.000 3.001 98 V HA 0.472 4.591 4.120 -0.001 0.000 0.314 98 V C -0.504 175.343 176.094 -0.411 0.000 1.099 98 V CA -1.290 60.662 62.300 -0.581 0.000 0.989 98 V CB 0.791 32.206 31.823 -0.680 0.000 1.040 98 V HN 0.019 nan 8.190 nan 0.000 0.434 99 Y N 1.040 121.169 120.300 -0.285 0.000 2.712 99 Y HA 0.303 4.853 4.550 -0.000 0.000 0.333 99 Y C 0.927 176.823 175.900 -0.008 0.000 1.225 99 Y CA 0.674 58.693 58.100 -0.135 0.000 1.499 99 Y CB 0.256 38.640 38.460 -0.127 0.000 1.288 99 Y HN 0.681 nan 8.280 nan 0.000 0.575 100 E N 3.249 123.559 120.200 0.183 0.000 2.199 100 E HA 0.414 4.763 4.350 -0.001 0.000 0.269 100 E C -1.128 175.560 176.600 0.146 0.000 0.899 100 E CA -0.822 55.684 56.400 0.176 0.000 0.772 100 E CB 1.722 31.532 29.700 0.184 0.000 1.155 100 E HN 0.450 nan 8.360 nan 0.000 0.408 101 L N 2.839 124.205 121.223 0.237 0.000 2.349 101 L HA 0.325 4.664 4.340 -0.001 0.000 0.275 101 L C -0.141 176.796 176.870 0.111 0.000 1.115 101 L CA -0.299 54.669 54.840 0.213 0.000 0.820 101 L CB 0.299 42.582 42.059 0.374 0.000 1.135 101 L HN 0.550 nan 8.230 nan 0.000 0.445 102 H N 1.296 120.272 119.070 -0.156 0.000 2.637 102 H HA 0.411 4.966 4.556 -0.002 0.000 0.363 102 H C -1.253 173.937 175.328 -0.231 0.000 1.131 102 H CA -0.744 55.205 56.048 -0.166 0.000 1.183 102 H CB 1.152 30.724 29.762 -0.316 0.000 1.637 102 H HN 0.490 nan 8.280 nan 0.000 0.531 103 H N 3.250 122.022 119.070 -0.496 0.000 2.594 103 H HA 0.112 4.667 4.556 -0.002 0.000 0.304 103 H C 0.362 175.239 175.328 -0.752 0.000 1.068 103 H CA -0.195 55.553 56.048 -0.499 0.000 1.308 103 H CB 1.205 30.766 29.762 -0.335 0.000 1.409 103 H HN 0.819 nan 8.280 nan 0.000 0.460 104 D N 2.650 122.787 120.400 -0.438 0.000 2.092 104 D HA -0.159 4.480 4.640 -0.001 0.000 0.193 104 D C 0.490 176.727 176.300 -0.105 0.000 0.994 104 D CA 1.143 54.996 54.000 -0.246 0.000 0.828 104 D CB 0.305 41.058 40.800 -0.078 0.000 0.963 104 D HN 0.363 nan 8.370 nan 0.000 0.450 105 K N 0.357 120.718 120.400 -0.066 0.000 2.284 105 K HA 0.245 4.564 4.320 -0.001 0.000 0.287 105 K C -2.574 174.002 176.600 -0.039 0.000 1.081 105 K CA -1.955 54.312 56.287 -0.034 0.000 0.910 105 K CB 1.268 33.751 32.500 -0.028 0.000 1.088 105 K HN -0.051 nan 8.250 nan 0.000 0.478 106 P HA -0.089 nan 4.420 nan 0.000 0.266 106 P C 0.805 178.049 177.300 -0.093 0.000 1.195 106 P CA -0.313 62.785 63.100 -0.005 0.000 0.768 106 P CB 0.439 32.180 31.700 0.068 0.000 0.838 107 I N 2.202 122.651 120.570 -0.201 0.000 2.208 107 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 107 I C 2.096 178.119 176.117 -0.156 0.000 1.097 107 I CA 2.122 63.257 61.300 -0.275 0.000 1.363 107 I CB -2.070 35.678 38.000 -0.420 0.000 1.051 107 I HN 0.374 nan 8.210 nan 0.000 0.413 108 S N -0.106 115.527 115.700 -0.112 0.000 2.469 108 S HA -0.185 4.284 4.470 -0.001 0.000 0.238 108 S C 1.581 176.151 174.600 -0.050 0.000 0.998 108 S CA 0.841 58.999 58.200 -0.071 0.000 0.957 108 S CB -0.452 62.719 63.200 -0.049 0.000 0.764 108 S HN 0.603 nan 8.310 nan 0.000 0.514 109 Q N 0.072 119.844 119.800 -0.048 0.000 2.172 109 Q HA 0.428 4.768 4.340 -0.001 0.000 0.217 109 Q C 0.980 176.956 176.000 -0.041 0.000 0.832 109 Q CA 0.226 56.009 55.803 -0.033 0.000 1.010 109 Q CB 0.728 29.457 28.738 -0.016 0.000 1.133 109 Q HN 0.691 nan 8.270 nan 0.000 0.489 110 G N -0.309 108.455 108.800 -0.060 0.000 2.175 110 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.244 110 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.244 110 G C 0.423 175.281 174.900 -0.070 0.000 0.982 110 G CA -0.375 44.690 45.100 -0.058 0.000 0.641 110 G HN 0.523 nan 8.290 nan 0.000 0.527 111 G N -0.038 108.708 108.800 -0.089 0.000 2.554 111 G HA2 0.437 4.396 3.960 -0.001 0.000 0.238 111 G HA3 0.437 4.396 3.960 -0.001 0.000 0.238 111 G C 0.139 174.957 174.900 -0.135 0.000 1.259 111 G CA -0.161 44.882 45.100 -0.095 0.000 0.843 111 G HN 0.306 nan 8.290 nan 0.000 0.582 112 E N 1.004 121.150 120.200 -0.090 0.000 2.316 112 E HA 0.064 4.413 4.350 -0.001 0.000 0.275 112 E C 1.361 177.865 176.600 -0.160 0.000 1.029 112 E CA -0.400 55.948 56.400 -0.087 0.000 0.871 112 E CB 1.735 31.423 29.700 -0.019 0.000 1.022 112 E HN 0.150 nan 8.360 nan 0.000 0.418 113 V N 2.846 122.603 119.914 -0.262 0.000 2.379 113 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 113 V C 0.959 176.836 176.094 -0.361 0.000 1.044 113 V CA 1.604 63.586 62.300 -0.530 0.000 1.036 113 V CB -0.434 30.974 31.823 -0.693 0.000 0.664 113 V HN 0.649 nan 8.190 nan 0.000 0.453 114 Y N -1.552 118.715 120.300 -0.056 0.000 2.612 114 Y HA 0.360 4.908 4.550 -0.002 0.000 0.250 114 Y C 0.595 176.391 175.900 -0.173 0.000 1.175 114 Y CA -0.764 57.218 58.100 -0.196 0.000 1.205 114 Y CB 0.515 38.922 38.460 -0.089 0.000 1.201 114 Y HN 0.114 nan 8.280 nan 0.000 0.532 115 D N 1.076 121.497 120.400 0.034 0.000 2.336 115 D HA 0.100 4.739 4.640 -0.001 0.000 0.249 115 D C 0.958 177.258 176.300 0.000 0.000 1.213 115 D CA 0.160 54.176 54.000 0.027 0.000 0.870 115 D CB 0.899 41.716 40.800 0.028 0.000 1.076 115 D HN 0.312 nan 8.370 nan 0.000 0.483 116 M N 1.930 121.542 119.600 0.019 0.000 2.446 116 M HA -0.121 4.358 4.480 -0.001 0.000 0.263 116 M C 0.819 177.140 176.300 0.035 0.000 1.066 116 M CA 0.859 56.188 55.300 0.049 0.000 1.087 116 M CB 0.159 32.827 32.600 0.114 0.000 1.406 116 M HN 0.261 nan 8.290 nan 0.000 0.459 117 D N -0.038 120.377 120.400 0.025 0.000 2.348 117 D HA -0.075 4.564 4.640 -0.001 0.000 0.216 117 D C 1.104 177.408 176.300 0.006 0.000 0.970 117 D CA 0.909 54.920 54.000 0.018 0.000 0.889 117 D CB -0.302 40.508 40.800 0.016 0.000 0.912 117 D HN 0.331 nan 8.370 nan 0.000 0.524 118 N N -0.084 118.613 118.700 -0.004 0.000 2.230 118 N HA 0.120 4.859 4.740 -0.001 0.000 0.202 118 N C -0.386 175.075 175.510 -0.082 0.000 1.119 118 N CA 0.011 53.047 53.050 -0.023 0.000 0.851 118 N CB 0.521 39.010 38.487 0.003 0.000 0.990 118 N HN 0.021 nan 8.380 nan 0.000 0.497 119 I N 0.656 121.183 120.570 -0.071 0.000 2.562 119 I HA 0.465 4.634 4.170 -0.001 0.000 0.301 119 I C -0.125 175.978 176.117 -0.023 0.000 1.003 119 I CA -0.951 60.273 61.300 -0.127 0.000 1.127 119 I CB 1.569 39.539 38.000 -0.050 0.000 1.304 119 I HN -0.157 nan 8.210 nan 0.000 0.446 120 R N 3.848 124.340 120.500 -0.012 0.000 2.771 120 R HA 0.619 4.958 4.340 -0.001 0.000 0.274 120 R C -1.410 174.938 176.300 0.080 0.000 0.987 120 R CA -0.949 55.196 56.100 0.076 0.000 0.908 120 R CB 2.247 32.630 30.300 0.137 0.000 1.213 120 R HN 0.282 nan 8.270 nan 0.000 0.468 121 V N 1.686 121.647 119.914 0.079 0.000 2.439 121 V HA 0.491 4.610 4.120 -0.001 0.000 0.282 121 V C 0.486 176.599 176.094 0.031 0.000 1.039 121 V CA -0.421 61.914 62.300 0.058 0.000 0.913 121 V CB 1.414 33.206 31.823 -0.053 0.000 0.983 121 V HN 0.978 nan 8.190 nan 0.000 0.460 122 T N 0.238 114.822 114.554 0.051 0.000 2.906 122 T HA 0.658 5.007 4.350 -0.001 0.000 0.295 122 T C -0.107 174.652 174.700 0.099 0.000 1.075 122 T CA -0.541 61.568 62.100 0.015 0.000 1.005 122 T CB 1.848 70.619 68.868 -0.161 0.000 1.136 122 T HN 0.744 nan 8.240 nan 0.000 0.498 123 T N -0.684 113.896 114.554 0.044 0.000 2.899 123 T HA 0.428 4.777 4.350 -0.001 0.000 0.284 123 T C -1.880 172.802 174.700 -0.030 0.000 1.004 123 T CA -1.669 60.382 62.100 -0.082 0.000 1.043 123 T CB 0.548 69.349 68.868 -0.112 0.000 1.013 123 T HN 0.297 nan 8.240 nan 0.000 0.518 124 P HA -0.125 nan 4.420 nan 0.000 0.215 124 P C 1.623 178.933 177.300 0.018 0.000 1.157 124 P CA 1.178 64.280 63.100 0.004 0.000 0.874 124 P CB 0.073 31.741 31.700 -0.053 0.000 0.790 125 K N -0.478 119.911 120.400 -0.019 0.000 2.032 125 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 125 K C 2.325 178.928 176.600 0.005 0.000 1.048 125 K CA 1.541 57.822 56.287 -0.012 0.000 0.927 125 K CB -0.214 32.272 32.500 -0.024 0.000 0.712 125 K HN -0.200 nan 8.250 nan 0.000 0.441 126 R N 0.175 120.678 120.500 0.005 0.000 2.092 126 R HA -0.103 4.236 4.340 -0.001 0.000 0.231 126 R C 2.109 178.422 176.300 0.022 0.000 1.119 126 R CA 1.879 57.979 56.100 -0.001 0.000 0.970 126 R CB -0.715 29.577 30.300 -0.013 0.000 0.864 126 R HN 0.468 nan 8.270 nan 0.000 0.440 127 H N -0.716 118.310 119.070 -0.074 0.000 2.321 127 H HA -0.073 4.483 4.556 -0.001 0.000 0.300 127 H C 1.920 177.252 175.328 0.006 0.000 1.087 127 H CA 1.749 57.754 56.048 -0.072 0.000 1.319 127 H CB 0.049 29.817 29.762 0.011 0.000 1.379 127 H HN 0.174 nan 8.280 nan 0.000 0.501 128 I N 0.772 121.377 120.570 0.057 0.000 2.163 128 I HA -0.287 3.882 4.170 -0.001 0.000 0.243 128 I C 2.029 178.150 176.117 0.007 0.000 1.085 128 I CA 1.335 62.632 61.300 -0.004 0.000 1.347 128 I CB -0.229 37.764 38.000 -0.012 0.000 1.044 128 I HN 0.313 nan 8.210 nan 0.000 0.408 129 D N 0.922 121.322 120.400 -0.001 0.000 2.123 129 D HA -0.149 4.490 4.640 -0.001 0.000 0.196 129 D C 2.244 178.522 176.300 -0.036 0.000 0.992 129 D CA 1.332 55.323 54.000 -0.015 0.000 0.833 129 D CB -0.234 40.556 40.800 -0.017 0.000 0.954 129 D HN 0.331 nan 8.370 nan 0.000 0.455 130 I N 0.338 120.862 120.570 -0.077 0.000 2.163 130 I HA -0.225 3.944 4.170 -0.001 0.000 0.243 130 I C 1.456 177.466 176.117 -0.178 0.000 1.085 130 I CA 1.067 62.267 61.300 -0.168 0.000 1.347 130 I CB -0.186 37.612 38.000 -0.337 0.000 1.044 130 I HN 0.109 nan 8.210 nan 0.000 0.408 131 H N 0.000 119.047 119.070 -0.038 0.000 2.539 131 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 131 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 131 H CB 0.000 29.712 29.762 -0.084 0.000 1.292 131 H HN 0.000 nan 8.280 nan 0.000 0.496