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 1b5u_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGIALANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.582 176.600 -0.030 0.000 0.988 1 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 1 K CB 0.000 32.377 32.500 -0.204 0.000 1.064 2 V N 4.993 124.878 119.914 -0.048 0.000 2.311 2 V HA 0.392 4.515 4.120 0.005 0.000 0.275 2 V C -0.259 175.844 176.094 0.015 0.000 1.022 2 V CA -0.562 61.767 62.300 0.047 0.000 0.830 2 V CB 0.127 31.974 31.823 0.041 0.000 1.012 2 V HN 0.556 nan 8.190 nan 0.000 0.452 3 F N 2.805 122.759 119.950 0.007 0.000 2.450 3 F HA 0.259 4.789 4.527 0.004 0.000 0.339 3 F C 1.234 176.989 175.800 -0.076 0.000 1.146 3 F CA 0.104 58.068 58.000 -0.061 0.000 1.267 3 F CB 0.612 39.529 39.000 -0.139 0.000 1.178 3 F HN 0.429 nan 8.300 nan 0.000 0.585 4 E N 2.067 122.313 120.200 0.078 0.000 2.319 4 E HA 0.148 4.501 4.350 0.005 0.000 0.268 4 E C 1.026 177.562 176.600 -0.108 0.000 1.050 4 E CA -0.472 55.933 56.400 0.009 0.000 0.878 4 E CB 1.106 30.805 29.700 -0.001 0.000 1.066 4 E HN 0.595 nan 8.360 nan 0.000 0.406 5 R N 1.497 121.897 120.500 -0.166 0.000 2.122 5 R HA -0.214 4.128 4.340 0.005 0.000 0.236 5 R C 1.896 178.087 176.300 -0.181 0.000 1.129 5 R CA 2.524 58.450 56.100 -0.290 0.000 0.925 5 R CB -0.469 29.793 30.300 -0.064 0.000 0.850 5 R HN 0.605 nan 8.270 nan 0.000 0.431 6 c N 0.544 119.101 118.600 -0.072 0.000 2.432 6 c HA -0.032 4.541 4.570 0.005 0.000 0.280 6 c C 2.544 176.618 174.090 -0.027 0.000 1.353 6 c CA 0.729 57.035 56.329 -0.038 0.000 1.766 6 c CB -0.892 41.610 42.510 -0.013 0.000 1.924 6 c HN 0.667 nan 8.230 nan 0.000 0.509 7 E N 0.823 121.021 120.200 -0.004 0.000 2.051 7 E HA -0.235 4.118 4.350 0.005 0.000 0.192 7 E C 2.075 178.718 176.600 0.072 0.000 0.991 7 E CA 1.149 57.585 56.400 0.061 0.000 0.799 7 E CB -0.217 29.546 29.700 0.106 0.000 0.748 7 E HN 0.509 nan 8.360 nan 0.000 0.449 8 L N 1.004 122.219 121.223 -0.014 0.000 2.046 8 L HA -0.066 4.277 4.340 0.005 0.000 0.208 8 L C 2.315 179.058 176.870 -0.212 0.000 1.077 8 L CA 2.125 56.791 54.840 -0.290 0.000 0.747 8 L CB -0.707 41.012 42.059 -0.567 0.000 0.896 8 L HN 0.199 nan 8.230 nan 0.000 0.432 9 A N -0.305 122.435 122.820 -0.135 0.000 1.883 9 A HA -0.230 4.093 4.320 0.005 0.000 0.217 9 A C 2.430 179.989 177.584 -0.043 0.000 1.186 9 A CA 1.904 53.903 52.037 -0.064 0.000 0.624 9 A CB -0.557 18.430 19.000 -0.022 0.000 0.822 9 A HN 0.511 nan 8.150 nan 0.000 0.444 10 R N -1.101 119.381 120.500 -0.031 0.000 2.092 10 R HA -0.068 4.275 4.340 0.005 0.000 0.231 10 R C 2.234 178.519 176.300 -0.026 0.000 1.119 10 R CA 1.677 57.767 56.100 -0.016 0.000 0.970 10 R CB -0.655 29.645 30.300 -0.001 0.000 0.864 10 R HN 0.539 nan 8.270 nan 0.000 0.440 11 T N 1.680 116.211 114.554 -0.039 0.000 2.737 11 T HA -0.065 4.287 4.350 0.005 0.000 0.265 11 T C 1.899 176.542 174.700 -0.096 0.000 1.038 11 T CA 0.982 63.053 62.100 -0.049 0.000 1.144 11 T CB -0.109 68.734 68.868 -0.042 0.000 0.866 11 T HN 0.124 nan 8.240 nan 0.000 0.434 12 L N 0.582 121.725 121.223 -0.133 0.000 2.093 12 L HA -0.063 4.280 4.340 0.005 0.000 0.208 12 L C 2.704 179.506 176.870 -0.113 0.000 1.085 12 L CA 1.283 56.033 54.840 -0.151 0.000 0.755 12 L CB -0.454 41.517 42.059 -0.146 0.000 0.904 12 L HN 0.207 nan 8.230 nan 0.000 0.435 13 K N 0.439 120.803 120.400 -0.061 0.000 2.057 13 K HA -0.221 4.102 4.320 0.005 0.000 0.207 13 K C 2.325 178.904 176.600 -0.035 0.000 1.049 13 K CA 1.311 57.580 56.287 -0.030 0.000 0.931 13 K CB -0.001 32.496 32.500 -0.004 0.000 0.714 13 K HN 0.076 nan 8.250 nan 0.000 0.440 14 R N 0.397 120.874 120.500 -0.038 0.000 2.148 14 R HA -0.023 4.320 4.340 0.005 0.000 0.227 14 R C 1.698 177.970 176.300 -0.047 0.000 1.103 14 R CA 0.939 57.020 56.100 -0.031 0.000 0.983 14 R CB -0.006 30.280 30.300 -0.023 0.000 0.874 14 R HN 0.217 nan 8.270 nan 0.000 0.451 15 L N -0.446 120.731 121.223 -0.078 0.000 2.591 15 L HA 0.216 4.559 4.340 0.005 0.000 0.228 15 L C 0.888 177.681 176.870 -0.128 0.000 1.133 15 L CA 0.418 55.195 54.840 -0.106 0.000 0.880 15 L CB 0.376 42.352 42.059 -0.139 0.000 1.033 15 L HN 0.485 nan 8.230 nan 0.000 0.450 16 G N -0.306 108.439 108.800 -0.091 0.000 2.160 16 G HA2 -0.268 3.695 3.960 0.005 0.000 0.244 16 G HA3 -0.268 3.695 3.960 0.005 0.000 0.244 16 G C 0.720 175.575 174.900 -0.074 0.000 1.022 16 G CA 0.146 45.212 45.100 -0.056 0.000 0.741 16 G HN 0.137 nan 8.290 nan 0.000 0.508 17 M N 0.047 119.558 119.600 -0.149 0.000 2.514 17 M HA 0.147 4.630 4.480 0.005 0.000 0.258 17 M C 0.842 177.191 176.300 0.082 0.000 1.119 17 M CA 0.189 55.352 55.300 -0.229 0.000 1.111 17 M CB -0.433 31.798 32.600 -0.615 0.000 1.390 17 M HN 0.255 nan 8.290 nan 0.000 0.475 18 D N 1.156 121.611 120.400 0.091 0.000 2.342 18 D HA 0.317 4.960 4.640 0.005 0.000 0.260 18 D C 1.185 177.586 176.300 0.169 0.000 1.278 18 D CA 1.207 55.299 54.000 0.154 0.000 0.910 18 D CB 0.157 41.014 40.800 0.095 0.000 1.079 18 D HN 0.567 nan 8.370 nan 0.000 0.496 19 G N 3.634 112.560 108.800 0.210 0.000 2.157 19 G HA2 -0.332 3.631 3.960 0.005 0.000 0.248 19 G HA3 -0.332 3.631 3.960 0.005 0.000 0.248 19 G C 0.282 175.280 174.900 0.163 0.000 0.979 19 G CA 0.126 45.313 45.100 0.147 0.000 0.650 19 G HN 0.590 nan 8.290 nan 0.000 0.529 20 Y N 2.623 123.018 120.300 0.157 0.000 2.729 20 Y HA 0.333 4.886 4.550 0.005 0.000 0.331 20 Y C 1.531 177.504 175.900 0.121 0.000 1.208 20 Y CA 0.513 58.692 58.100 0.132 0.000 1.521 20 Y CB 0.323 38.868 38.460 0.142 0.000 1.233 20 Y HN 0.359 nan 8.280 nan 0.000 0.539 21 R N 4.042 124.250 120.500 -0.486 0.000 3.516 21 R HA -0.213 4.130 4.340 0.005 0.000 0.271 21 R C 0.991 177.206 176.300 -0.142 0.000 1.098 21 R CA 0.972 56.868 56.100 -0.340 0.000 0.732 21 R CB -2.270 27.832 30.300 -0.331 0.000 1.152 21 R HN 1.426 nan 8.270 nan 0.000 0.455 22 G N -0.471 108.276 108.800 -0.087 0.000 2.148 22 G HA2 -0.324 3.639 3.960 0.005 0.000 0.254 22 G HA3 -0.324 3.639 3.960 0.005 0.000 0.254 22 G C 0.246 175.115 174.900 -0.051 0.000 0.981 22 G CA 0.362 45.429 45.100 -0.055 0.000 0.670 22 G HN 0.439 nan 8.290 nan 0.000 0.528 23 I N 1.639 122.194 120.570 -0.025 0.000 2.307 23 I HA 0.569 4.742 4.170 0.005 0.000 0.289 23 I C 1.021 177.147 176.117 0.016 0.000 1.021 23 I CA -0.420 60.809 61.300 -0.119 0.000 1.224 23 I CB 1.371 39.151 38.000 -0.366 0.000 1.376 23 I HN 0.281 nan 8.210 nan 0.000 0.470 24 A N 5.259 128.079 122.820 -0.001 0.000 2.483 24 A HA 0.096 4.419 4.320 0.005 0.000 0.238 24 A C 1.103 178.781 177.584 0.156 0.000 1.070 24 A CA -0.330 51.758 52.037 0.086 0.000 0.770 24 A CB 0.351 19.394 19.000 0.072 0.000 1.008 24 A HN 0.828 nan 8.150 nan 0.000 0.497 25 L N 2.797 124.158 121.223 0.229 0.000 2.051 25 L HA -0.205 4.138 4.340 0.005 0.000 0.214 25 L C 2.563 179.578 176.870 0.242 0.000 1.076 25 L CA 3.017 58.033 54.840 0.293 0.000 0.758 25 L CB -0.884 41.281 42.059 0.177 0.000 0.890 25 L HN 0.801 nan 8.230 nan 0.000 0.433 26 A N -0.751 122.174 122.820 0.176 0.000 2.024 26 A HA -0.229 4.094 4.320 0.005 0.000 0.220 26 A C 2.089 179.750 177.584 0.130 0.000 1.164 26 A CA 1.888 54.034 52.037 0.181 0.000 0.643 26 A CB -0.763 18.354 19.000 0.195 0.000 0.806 26 A HN 0.674 nan 8.150 nan 0.000 0.451 27 N N -1.188 117.561 118.700 0.083 0.000 2.216 27 N HA -0.146 4.597 4.740 0.005 0.000 0.183 27 N C 1.546 177.029 175.510 -0.045 0.000 1.017 27 N CA 1.294 54.374 53.050 0.049 0.000 0.861 27 N CB -0.356 38.095 38.487 -0.061 0.000 0.986 27 N HN 0.794 nan 8.380 nan 0.000 0.428 28 W N 1.093 122.378 121.300 -0.026 0.000 2.388 28 W HA 0.067 4.730 4.660 0.004 0.000 0.294 28 W C 2.355 178.888 176.519 0.023 0.000 1.212 28 W CA 0.057 57.353 57.345 -0.082 0.000 1.271 28 W CB -0.120 29.284 29.460 -0.094 0.000 1.126 28 W HN -0.024 nan 8.180 nan 0.000 0.535 29 M N -0.750 118.996 119.600 0.243 0.000 2.099 29 M HA -0.184 4.299 4.480 0.005 0.000 0.262 29 M C 2.216 178.494 176.300 -0.037 0.000 1.067 29 M CA 1.208 56.608 55.300 0.166 0.000 1.124 29 M CB -1.908 30.798 32.600 0.177 0.000 1.353 29 M HN 0.187 nan 8.290 nan 0.000 0.410 30 c N 0.670 119.064 118.600 -0.344 0.000 2.429 30 c HA -0.158 4.415 4.570 0.005 0.000 0.277 30 c C 2.828 176.867 174.090 -0.085 0.000 1.262 30 c CA 0.863 56.803 56.329 -0.647 0.000 1.733 30 c CB -1.254 40.947 42.510 -0.514 0.000 2.010 30 c HN 0.526 nan 8.230 nan 0.000 0.483 31 L N 1.996 123.250 121.223 0.052 0.000 2.017 31 L HA 0.061 4.404 4.340 0.005 0.000 0.208 31 L C 2.657 179.574 176.870 0.079 0.000 1.073 31 L CA 2.665 57.550 54.840 0.075 0.000 0.745 31 L CB -0.975 41.023 42.059 -0.102 0.000 0.894 31 L HN 0.333 nan 8.230 nan 0.000 0.432 32 A N -0.457 122.462 122.820 0.165 0.000 1.933 32 A HA -0.254 4.069 4.320 0.005 0.000 0.218 32 A C 2.327 179.834 177.584 -0.129 0.000 1.175 32 A CA 1.934 54.033 52.037 0.102 0.000 0.628 32 A CB -0.633 18.472 19.000 0.176 0.000 0.814 32 A HN 0.516 nan 8.150 nan 0.000 0.444 33 K N -0.898 119.329 120.400 -0.289 0.000 2.026 33 K HA -0.170 4.153 4.320 0.005 0.000 0.208 33 K C 1.558 177.748 176.600 -0.683 0.000 1.048 33 K CA 1.910 57.698 56.287 -0.831 0.000 0.929 33 K CB -0.550 31.503 32.500 -0.745 0.000 0.713 33 K HN 0.627 nan 8.250 nan 0.000 0.439 34 W N 1.021 122.228 121.300 -0.156 0.000 2.576 34 W HA 0.086 4.747 4.660 0.002 0.000 0.270 34 W C 2.035 178.522 176.519 -0.053 0.000 1.255 34 W CA 0.111 57.403 57.345 -0.087 0.000 1.314 34 W CB 0.262 29.687 29.460 -0.059 0.000 1.101 34 W HN 0.084 nan 8.180 nan 0.000 0.595 35 E N -0.234 120.036 120.200 0.118 0.000 2.076 35 E HA -0.102 4.250 4.350 0.005 0.000 0.190 35 E C 1.917 178.547 176.600 0.049 0.000 0.979 35 E CA 1.795 58.260 56.400 0.107 0.000 0.807 35 E CB -0.416 29.342 29.700 0.097 0.000 0.761 35 E HN 0.315 nan 8.360 nan 0.000 0.454 36 S N -2.259 113.421 115.700 -0.033 0.000 2.817 36 S HA 0.325 4.798 4.470 0.005 0.000 0.262 36 S C 1.262 175.792 174.600 -0.116 0.000 1.051 36 S CA 0.429 58.602 58.200 -0.045 0.000 1.185 36 S CB 1.023 64.208 63.200 -0.025 0.000 1.152 36 S HN 0.241 nan 8.310 nan 0.000 0.653 37 G N 1.433 110.068 108.800 -0.275 0.000 2.221 37 G HA2 -0.292 3.671 3.960 0.005 0.000 0.265 37 G HA3 -0.292 3.671 3.960 0.005 0.000 0.265 37 G C 0.219 174.954 174.900 -0.275 0.000 1.041 37 G CA 0.043 44.898 45.100 -0.409 0.000 0.807 37 G HN 0.931 nan 8.290 nan 0.000 0.502 38 Y N -3.101 117.158 120.300 -0.069 0.000 3.929 38 Y HA -0.195 4.358 4.550 0.006 0.000 0.225 38 Y C 0.800 176.724 175.900 0.041 0.000 1.200 38 Y CA 0.456 58.535 58.100 -0.036 0.000 1.791 38 Y CB -2.229 36.244 38.460 0.021 0.000 1.561 38 Y HN 0.704 nan 8.280 nan 0.000 0.657 39 N N 0.725 119.490 118.700 0.108 0.000 2.444 39 N HA 0.307 5.050 4.740 0.005 0.000 0.262 39 N C 0.961 176.511 175.510 0.068 0.000 0.974 39 N CA 0.294 53.398 53.050 0.091 0.000 0.933 39 N CB 1.193 39.707 38.487 0.045 0.000 1.137 39 N HN 0.226 nan 8.380 nan 0.000 0.498 40 T N 1.088 115.699 114.554 0.096 0.000 3.035 40 T HA -0.115 4.238 4.350 0.005 0.000 0.268 40 T C 1.282 176.024 174.700 0.070 0.000 1.109 40 T CA 0.864 63.007 62.100 0.072 0.000 1.119 40 T CB -0.091 68.841 68.868 0.106 0.000 0.900 40 T HN 0.659 nan 8.240 nan 0.000 0.503 41 R N 1.356 121.894 120.500 0.065 0.000 2.359 41 R HA 0.637 4.980 4.340 0.005 0.000 0.231 41 R C 0.743 177.087 176.300 0.073 0.000 0.913 41 R CA 0.031 56.174 56.100 0.071 0.000 1.075 41 R CB -0.363 29.969 30.300 0.054 0.000 1.087 41 R HN 0.285 nan 8.270 nan 0.000 0.515 42 A N 1.311 124.169 122.820 0.062 0.000 2.520 42 A HA 0.363 4.686 4.320 0.005 0.000 0.245 42 A C 0.113 177.729 177.584 0.053 0.000 1.072 42 A CA 0.492 52.559 52.037 0.050 0.000 0.761 42 A CB 0.038 19.062 19.000 0.040 0.000 1.004 42 A HN 0.553 nan 8.150 nan 0.000 0.499 43 T N -0.038 114.527 114.554 0.019 0.000 2.909 43 T HA 0.657 5.010 4.350 0.005 0.000 0.299 43 T C -0.903 173.773 174.700 -0.041 0.000 1.073 43 T CA -0.875 61.190 62.100 -0.057 0.000 0.999 43 T CB 1.563 70.385 68.868 -0.078 0.000 1.098 43 T HN 0.595 nan 8.240 nan 0.000 0.477 44 N N 0.616 119.271 118.700 -0.075 0.000 2.519 44 N HA 0.389 5.131 4.740 0.005 0.000 0.291 44 N C -2.025 173.495 175.510 0.017 0.000 1.107 44 N CA -0.608 52.442 53.050 0.000 0.000 0.904 44 N CB 1.327 39.828 38.487 0.023 0.000 1.500 44 N HN 0.744 nan 8.380 nan 0.000 0.510 45 Y N 2.838 123.098 120.300 -0.066 0.000 2.319 45 Y HA 0.408 4.960 4.550 0.004 0.000 0.328 45 Y C -0.474 175.416 175.900 -0.015 0.000 1.133 45 Y CA -0.380 57.690 58.100 -0.050 0.000 1.265 45 Y CB 0.661 39.101 38.460 -0.033 0.000 1.218 45 Y HN 0.462 nan 8.280 nan 0.000 0.508 46 N N 5.913 124.233 118.700 -0.634 0.000 2.699 46 N HA 0.243 4.986 4.740 0.005 0.000 0.232 46 N C 0.526 175.553 175.510 -0.805 0.000 1.027 46 N CA 0.329 53.084 53.050 -0.492 0.000 0.920 46 N CB 1.572 39.907 38.487 -0.253 0.000 1.148 46 N HN 0.876 nan 8.380 nan 0.000 0.509 47 A N 1.955 124.394 122.820 -0.635 0.000 1.986 47 A HA -0.133 4.190 4.320 0.005 0.000 0.220 47 A C 2.105 179.571 177.584 -0.197 0.000 1.171 47 A CA 2.061 53.886 52.037 -0.354 0.000 0.640 47 A CB -0.696 18.296 19.000 -0.012 0.000 0.811 47 A HN 0.594 nan 8.150 nan 0.000 0.451 48 G N 0.269 108.969 108.800 -0.166 0.000 2.442 48 G HA2 -0.215 3.748 3.960 0.005 0.000 0.219 48 G HA3 -0.215 3.748 3.960 0.005 0.000 0.219 48 G C 0.980 175.827 174.900 -0.088 0.000 1.141 48 G CA 1.504 46.548 45.100 -0.093 0.000 0.763 48 G HN 0.731 nan 8.290 nan 0.000 0.554 49 D N -2.181 118.141 120.400 -0.131 0.000 2.527 49 D HA 0.080 4.723 4.640 0.005 0.000 0.224 49 D C 1.023 177.265 176.300 -0.097 0.000 1.217 49 D CA -0.531 53.414 54.000 -0.092 0.000 0.819 49 D CB -0.263 40.494 40.800 -0.071 0.000 1.061 49 D HN 0.265 nan 8.370 nan 0.000 0.515 50 R N -0.126 120.277 120.500 -0.161 0.000 3.878 50 R HA -0.142 4.201 4.340 0.005 0.000 0.330 50 R C -0.188 176.120 176.300 0.013 0.000 1.186 50 R CA 1.028 57.101 56.100 -0.044 0.000 0.885 50 R CB -2.729 27.622 30.300 0.084 0.000 1.377 50 R HN 0.506 nan 8.270 nan 0.000 0.523 51 S N -1.034 114.600 115.700 -0.110 0.000 2.681 51 S HA 0.733 5.206 4.470 0.005 0.000 0.299 51 S C 0.086 174.685 174.600 -0.001 0.000 1.113 51 S CA -0.548 57.646 58.200 -0.009 0.000 1.013 51 S CB 2.797 65.977 63.200 -0.034 0.000 1.076 51 S HN 0.098 nan 8.310 nan 0.000 0.534 52 T N 1.641 116.246 114.554 0.084 0.000 2.893 52 T HA 0.486 4.839 4.350 0.005 0.000 0.293 52 T C -1.682 172.954 174.700 -0.107 0.000 1.027 52 T CA -0.720 61.353 62.100 -0.045 0.000 0.988 52 T CB 1.394 70.169 68.868 -0.155 0.000 1.043 52 T HN 0.633 nan 8.240 nan 0.000 0.461 53 D N 1.729 122.042 120.400 -0.145 0.000 2.198 53 D HA 0.383 5.026 4.640 0.005 0.000 0.245 53 D C -0.898 175.327 176.300 -0.126 0.000 1.079 53 D CA 0.015 54.027 54.000 0.020 0.000 0.854 53 D CB 1.060 41.923 40.800 0.104 0.000 1.148 53 D HN 0.427 nan 8.370 nan 0.000 0.456 54 Y N 0.389 120.801 120.300 0.187 0.000 2.409 54 Y HA 0.501 5.054 4.550 0.006 0.000 0.343 54 Y C 1.154 177.139 175.900 0.142 0.000 0.973 54 Y CA -0.338 57.852 58.100 0.151 0.000 1.064 54 Y CB 2.144 40.689 38.460 0.140 0.000 1.207 54 Y HN 0.642 nan 8.280 nan 0.000 0.452 55 G N 1.964 110.914 108.800 0.250 0.000 2.693 55 G HA2 -0.301 3.662 3.960 0.005 0.000 0.226 55 G HA3 -0.301 3.662 3.960 0.005 0.000 0.226 55 G C 0.625 175.555 174.900 0.050 0.000 1.354 55 G CA -0.067 45.118 45.100 0.142 0.000 0.873 55 G HN 0.866 nan 8.290 nan 0.000 0.562 56 I N -0.998 119.518 120.570 -0.090 0.000 2.335 56 I HA -0.032 4.141 4.170 0.005 0.000 0.251 56 I C 1.956 177.871 176.117 -0.337 0.000 1.129 56 I CA 1.861 62.995 61.300 -0.276 0.000 1.402 56 I CB -0.145 37.554 38.000 -0.502 0.000 1.069 56 I HN 0.378 nan 8.210 nan 0.000 0.424 57 F N 0.636 120.614 119.950 0.046 0.000 2.695 57 F HA 0.230 4.760 4.527 0.005 0.000 0.303 57 F C 0.720 176.628 175.800 0.181 0.000 1.091 57 F CA -0.520 57.482 58.000 0.003 0.000 1.300 57 F CB -0.277 38.723 39.000 0.000 0.000 1.071 57 F HN 0.001 nan 8.300 nan 0.000 0.578 58 Q N 1.109 121.108 119.800 0.332 0.000 2.447 58 Q HA -0.209 4.134 4.340 0.005 0.000 0.348 58 Q C -0.258 176.038 176.000 0.494 0.000 1.421 58 Q CA 0.597 56.610 55.803 0.349 0.000 0.978 58 Q CB -1.773 27.139 28.738 0.290 0.000 1.191 58 Q HN 0.446 nan 8.270 nan 0.000 0.371 59 I N 1.185 122.044 120.570 0.482 0.000 2.416 59 I HA 0.094 4.267 4.170 0.005 0.000 0.288 59 I C 1.251 177.653 176.117 0.475 0.000 1.051 59 I CA -0.146 61.431 61.300 0.461 0.000 1.375 59 I CB 0.675 38.908 38.000 0.387 0.000 1.407 59 I HN 0.165 nan 8.210 nan 0.000 0.516 60 N N 4.107 123.108 118.700 0.502 0.000 2.497 60 N HA -0.011 4.732 4.740 0.005 0.000 0.271 60 N C 1.059 176.819 175.510 0.417 0.000 1.142 60 N CA -0.035 53.284 53.050 0.448 0.000 0.965 60 N CB 1.260 39.997 38.487 0.418 0.000 1.077 60 N HN 0.707 nan 8.380 nan 0.000 0.462 61 S N 3.439 119.336 115.700 0.329 0.000 2.507 61 S HA -0.114 4.359 4.470 0.005 0.000 0.235 61 S C 1.698 176.306 174.600 0.012 0.000 0.988 61 S CA 0.449 58.785 58.200 0.227 0.000 0.944 61 S CB -0.008 63.382 63.200 0.316 0.000 0.762 61 S HN 0.708 nan 8.310 nan 0.000 0.526 62 R N -0.039 120.381 120.500 -0.133 0.000 2.115 62 R HA -0.000 4.343 4.340 0.005 0.000 0.226 62 R C 1.028 176.912 176.300 -0.693 0.000 1.100 62 R CA 1.429 57.232 56.100 -0.495 0.000 0.980 62 R CB -0.087 29.713 30.300 -0.834 0.000 0.875 62 R HN 0.635 nan 8.270 nan 0.000 0.445 63 Y N -3.660 116.425 120.300 -0.358 0.000 2.585 63 Y HA 0.192 4.745 4.550 0.004 0.000 0.272 63 Y C 1.168 176.547 175.900 -0.869 0.000 1.119 63 Y CA -0.617 57.026 58.100 -0.763 0.000 1.255 63 Y CB -0.073 37.629 38.460 -1.263 0.000 1.284 63 Y HN -0.003 nan 8.280 nan 0.000 0.499 64 W N 0.213 121.599 121.300 0.144 0.000 2.640 64 W HA 0.287 4.950 4.660 0.004 0.000 0.271 64 W C 0.555 177.083 176.519 0.015 0.000 1.218 64 W CA 0.078 57.459 57.345 0.059 0.000 1.382 64 W CB 0.104 29.610 29.460 0.077 0.000 1.067 64 W HN 0.003 nan 8.180 nan 0.000 0.590 65 c N -0.328 118.393 118.600 0.202 0.000 2.971 65 c HA 0.670 5.243 4.570 0.005 0.000 0.310 65 c C -0.543 173.565 174.090 0.031 0.000 1.285 65 c CA -1.336 55.049 56.329 0.093 0.000 1.593 65 c CB 0.977 43.527 42.510 0.067 0.000 2.076 65 c HN 0.180 nan 8.230 nan 0.000 0.472 66 N N 0.965 119.663 118.700 -0.003 0.000 2.425 66 N HA 0.448 5.191 4.740 0.005 0.000 0.268 66 N C 0.028 175.516 175.510 -0.037 0.000 0.991 66 N CA -0.064 52.980 53.050 -0.009 0.000 0.931 66 N CB 1.031 39.520 38.487 0.003 0.000 1.130 66 N HN 0.873 nan 8.380 nan 0.000 0.493 67 D N 2.122 122.520 120.400 -0.004 0.000 2.469 67 D HA 0.195 4.837 4.640 0.005 0.000 0.213 67 D C 1.176 177.498 176.300 0.036 0.000 1.135 67 D CA 0.293 54.299 54.000 0.009 0.000 0.834 67 D CB -0.346 40.508 40.800 0.091 0.000 1.009 67 D HN 0.675 nan 8.370 nan 0.000 0.507 68 G N 2.081 110.896 108.800 0.025 0.000 2.353 68 G HA2 -0.452 3.511 3.960 0.005 0.000 0.258 68 G HA3 -0.452 3.511 3.960 0.005 0.000 0.258 68 G C 1.045 175.962 174.900 0.029 0.000 1.013 68 G CA 0.985 46.098 45.100 0.021 0.000 0.622 68 G HN 0.621 nan 8.290 nan 0.000 0.535 69 K N -0.088 120.342 120.400 0.050 0.000 2.358 69 K HA 0.347 4.670 4.320 0.005 0.000 0.197 69 K C 0.103 176.742 176.600 0.064 0.000 1.025 69 K CA 0.489 56.809 56.287 0.055 0.000 1.104 69 K CB 0.399 32.937 32.500 0.063 0.000 0.855 69 K HN 0.214 nan 8.250 nan 0.000 0.531 70 T N 4.142 118.729 114.554 0.055 0.000 2.728 70 T HA 0.274 4.627 4.350 0.005 0.000 0.296 70 T C -2.543 172.151 174.700 -0.010 0.000 0.940 70 T CA -1.481 60.640 62.100 0.034 0.000 1.013 70 T CB 1.321 70.206 68.868 0.027 0.000 0.912 70 T HN 0.039 nan 8.240 nan 0.000 0.484 71 P HA 0.228 nan 4.420 nan 0.000 0.266 71 P C 0.940 178.199 177.300 -0.067 0.000 1.195 71 P CA 0.258 63.339 63.100 -0.031 0.000 0.768 71 P CB 0.286 31.973 31.700 -0.022 0.000 0.838 72 G N 1.568 110.331 108.800 -0.061 0.000 2.390 72 G HA2 -0.080 3.883 3.960 0.005 0.000 0.299 72 G HA3 -0.080 3.883 3.960 0.005 0.000 0.299 72 G C 0.372 175.195 174.900 -0.127 0.000 1.002 72 G CA 0.186 45.238 45.100 -0.080 0.000 0.979 72 G HN 0.810 nan 8.290 nan 0.000 0.513 73 A N -1.152 121.596 122.820 -0.119 0.000 2.295 73 A HA 0.940 5.263 4.320 0.005 0.000 0.318 73 A C 0.568 178.075 177.584 -0.130 0.000 1.134 73 A CA 0.056 51.994 52.037 -0.165 0.000 0.827 73 A CB 1.671 20.594 19.000 -0.129 0.000 1.136 73 A HN 1.831 nan 8.150 nan 0.000 0.493 74 V N -0.688 119.125 119.914 -0.168 0.000 3.103 74 V HA 0.759 4.882 4.120 0.005 0.000 0.318 74 V C -0.330 175.693 176.094 -0.117 0.000 1.114 74 V CA -0.903 61.325 62.300 -0.121 0.000 1.020 74 V CB 2.035 33.782 31.823 -0.127 0.000 1.085 74 V HN 0.818 nan 8.190 nan 0.000 0.446 75 N N 0.497 119.152 118.700 -0.076 0.000 2.791 75 N HA 0.512 5.255 4.740 0.005 0.000 0.265 75 N C 0.594 176.001 175.510 -0.172 0.000 1.580 75 N CA 0.201 53.216 53.050 -0.059 0.000 0.809 75 N CB 0.966 39.462 38.487 0.016 0.000 1.178 75 N HN 0.998 nan 8.380 nan 0.000 0.499 76 A N 0.132 122.835 122.820 -0.195 0.000 2.019 76 A HA -0.107 4.216 4.320 0.005 0.000 0.219 76 A C 1.856 179.206 177.584 -0.390 0.000 1.164 76 A CA 1.185 53.069 52.037 -0.254 0.000 0.644 76 A CB -0.480 18.457 19.000 -0.105 0.000 0.805 76 A HN 0.644 nan 8.150 nan 0.000 0.449 77 c N -1.719 116.806 118.600 -0.124 0.000 2.618 77 c HA 0.222 4.795 4.570 0.005 0.000 0.264 77 c C 0.594 174.615 174.090 -0.115 0.000 1.334 77 c CA 0.135 56.423 56.329 -0.068 0.000 1.731 77 c CB -2.003 40.573 42.510 0.111 0.000 1.852 77 c HN 0.814 nan 8.230 nan 0.000 0.566 78 H N -0.850 118.275 119.070 0.092 0.000 2.677 78 H HA -0.142 4.417 4.556 0.005 0.000 0.321 78 H C -0.445 174.910 175.328 0.045 0.000 1.171 78 H CA 0.280 56.361 56.048 0.054 0.000 1.139 78 H CB -1.732 28.057 29.762 0.045 0.000 1.515 78 H HN 0.464 nan 8.280 nan 0.000 0.423 79 L N -0.275 121.003 121.223 0.092 0.000 2.424 79 L HA 0.465 4.808 4.340 0.005 0.000 0.258 79 L C 0.242 177.125 176.870 0.023 0.000 0.995 79 L CA -0.965 53.910 54.840 0.059 0.000 0.821 79 L CB 2.217 44.307 42.059 0.051 0.000 1.383 79 L HN 0.231 nan 8.230 nan 0.000 0.410 80 S N -0.438 115.261 115.700 -0.002 0.000 2.565 80 S HA 0.102 4.575 4.470 0.005 0.000 0.274 80 S C 1.048 175.587 174.600 -0.102 0.000 1.309 80 S CA -0.660 57.514 58.200 -0.043 0.000 1.043 80 S CB 1.066 64.244 63.200 -0.036 0.000 0.939 80 S HN 0.712 nan 8.310 nan 0.000 0.504 81 c N 3.406 121.875 118.600 -0.219 0.000 2.419 81 c HA -0.020 4.553 4.570 0.005 0.000 0.283 81 c C 3.016 176.873 174.090 -0.388 0.000 1.373 81 c CA 0.993 57.044 56.329 -0.464 0.000 1.781 81 c CB -1.904 39.944 42.510 -1.102 0.000 1.886 81 c HN 0.998 nan 8.230 nan 0.000 0.520 82 S N 1.045 116.613 115.700 -0.220 0.000 2.383 82 S HA -0.161 4.312 4.470 0.005 0.000 0.229 82 S C 2.041 176.616 174.600 -0.042 0.000 1.030 82 S CA 1.540 59.683 58.200 -0.096 0.000 1.002 82 S CB -0.254 62.916 63.200 -0.049 0.000 0.829 82 S HN 0.658 nan 8.310 nan 0.000 0.467 83 A N 0.861 123.658 122.820 -0.038 0.000 2.070 83 A HA 0.115 4.438 4.320 0.005 0.000 0.220 83 A C 1.849 179.444 177.584 0.017 0.000 1.159 83 A CA 1.037 53.073 52.037 -0.003 0.000 0.656 83 A CB -0.530 18.473 19.000 0.005 0.000 0.800 83 A HN 0.609 nan 8.150 nan 0.000 0.453 84 L N -0.928 120.306 121.223 0.017 0.000 2.612 84 L HA 0.182 4.525 4.340 0.005 0.000 0.230 84 L C 0.943 177.871 176.870 0.096 0.000 1.140 84 L CA 0.044 54.927 54.840 0.071 0.000 0.896 84 L CB -0.062 42.069 42.059 0.120 0.000 1.065 84 L HN 0.310 nan 8.230 nan 0.000 0.447 85 L N -0.961 120.308 121.223 0.076 0.000 2.857 85 L HA 0.220 4.563 4.340 0.005 0.000 0.249 85 L C 0.578 177.485 176.870 0.061 0.000 1.172 85 L CA -0.126 54.770 54.840 0.092 0.000 0.980 85 L CB 0.242 42.368 42.059 0.112 0.000 1.299 85 L HN 0.292 nan 8.230 nan 0.000 0.535 86 Q N 0.007 119.836 119.800 0.048 0.000 2.317 86 Q HA 0.054 4.397 4.340 0.005 0.000 0.229 86 Q C 0.109 176.137 176.000 0.047 0.000 0.984 86 Q CA -0.495 55.331 55.803 0.037 0.000 0.911 86 Q CB 1.269 30.025 28.738 0.030 0.000 1.217 86 Q HN 0.002 nan 8.270 nan 0.000 0.501 87 D N 0.139 120.558 120.400 0.032 0.000 2.194 87 D HA -0.089 4.554 4.640 0.005 0.000 0.204 87 D C 0.146 176.492 176.300 0.077 0.000 0.964 87 D CA 0.867 54.885 54.000 0.029 0.000 0.846 87 D CB 0.063 40.847 40.800 -0.027 0.000 0.962 87 D HN 0.334 nan 8.370 nan 0.000 0.490 88 N N 1.383 120.117 118.700 0.057 0.000 2.401 88 N HA 0.017 4.759 4.740 0.005 0.000 0.255 88 N C 0.881 176.428 175.510 0.062 0.000 1.110 88 N CA -0.118 52.972 53.050 0.066 0.000 0.949 88 N CB 0.674 39.181 38.487 0.033 0.000 1.110 88 N HN 0.131 nan 8.380 nan 0.000 0.490 89 I N 1.395 122.008 120.570 0.071 0.000 3.680 89 I HA 0.157 4.330 4.170 0.005 0.000 0.306 89 I C 1.546 177.653 176.117 -0.016 0.000 1.260 89 I CA -0.194 61.109 61.300 0.004 0.000 1.201 89 I CB -0.074 37.873 38.000 -0.088 0.000 1.009 89 I HN 0.317 nan 8.210 nan 0.000 0.467 90 A N 1.991 124.807 122.820 -0.007 0.000 1.892 90 A HA -0.231 4.092 4.320 0.005 0.000 0.218 90 A C 1.963 179.535 177.584 -0.020 0.000 1.188 90 A CA 2.311 54.334 52.037 -0.023 0.000 0.631 90 A CB -0.614 18.378 19.000 -0.014 0.000 0.822 90 A HN 0.508 nan 8.150 nan 0.000 0.447 91 D N -0.169 120.232 120.400 0.002 0.000 2.117 91 D HA -0.018 4.624 4.640 0.005 0.000 0.198 91 D C 2.263 178.579 176.300 0.027 0.000 0.982 91 D CA 1.432 55.439 54.000 0.013 0.000 0.828 91 D CB -0.474 40.340 40.800 0.023 0.000 0.967 91 D HN 0.431 nan 8.370 nan 0.000 0.464 92 A N 0.743 123.590 122.820 0.044 0.000 1.908 92 A HA -0.144 4.179 4.320 0.005 0.000 0.218 92 A C 2.545 180.207 177.584 0.131 0.000 1.181 92 A CA 1.192 53.293 52.037 0.107 0.000 0.627 92 A CB -0.731 18.312 19.000 0.072 0.000 0.818 92 A HN 0.145 nan 8.150 nan 0.000 0.445 93 V N -0.296 119.642 119.914 0.039 0.000 2.358 93 V HA -0.215 3.908 4.120 0.005 0.000 0.246 93 V C 3.059 179.039 176.094 -0.191 0.000 1.047 93 V CA 1.842 64.088 62.300 -0.090 0.000 1.035 93 V CB -1.126 30.604 31.823 -0.156 0.000 0.658 93 V HN 0.620 nan 8.190 nan 0.000 0.452 94 A N -1.248 121.500 122.820 -0.120 0.000 1.940 94 A HA -0.303 4.020 4.320 0.005 0.000 0.219 94 A C 2.404 179.933 177.584 -0.090 0.000 1.176 94 A CA 2.216 54.183 52.037 -0.117 0.000 0.631 94 A CB -1.139 17.831 19.000 -0.051 0.000 0.814 94 A HN 0.612 nan 8.150 nan 0.000 0.446 95 c N -1.005 117.572 118.600 -0.038 0.000 2.466 95 c HA 0.240 4.813 4.570 0.005 0.000 0.278 95 c C 3.159 177.191 174.090 -0.097 0.000 1.288 95 c CA 0.930 57.248 56.329 -0.018 0.000 1.722 95 c CB -1.257 41.288 42.510 0.058 0.000 2.017 95 c HN 0.674 nan 8.230 nan 0.000 0.488 96 A N 0.307 123.076 122.820 -0.085 0.000 1.972 96 A HA -0.167 4.156 4.320 0.005 0.000 0.219 96 A C 2.203 179.722 177.584 -0.109 0.000 1.169 96 A CA 1.694 53.677 52.037 -0.090 0.000 0.635 96 A CB -0.545 18.215 19.000 -0.399 0.000 0.810 96 A HN 0.760 nan 8.150 nan 0.000 0.446 97 K N -0.919 119.328 120.400 -0.255 0.000 2.097 97 K HA -0.152 4.171 4.320 0.005 0.000 0.205 97 K C 2.307 178.913 176.600 0.011 0.000 1.050 97 K CA 1.411 57.544 56.287 -0.256 0.000 0.938 97 K CB -0.114 32.004 32.500 -0.637 0.000 0.718 97 K HN 0.347 nan 8.250 nan 0.000 0.442 98 R N 1.395 121.862 120.500 -0.055 0.000 2.066 98 R HA -0.087 4.255 4.340 0.005 0.000 0.232 98 R C 1.894 178.116 176.300 -0.130 0.000 1.131 98 R CA 1.331 57.427 56.100 -0.007 0.000 0.955 98 R CB -0.816 29.504 30.300 0.032 0.000 0.851 98 R HN -0.060 nan 8.270 nan 0.000 0.432 99 V N 0.828 120.462 119.914 -0.467 0.000 2.282 99 V HA -0.255 3.868 4.120 0.005 0.000 0.249 99 V C 2.268 178.143 176.094 -0.364 0.000 1.057 99 V CA 1.984 63.732 62.300 -0.920 0.000 1.032 99 V CB -0.697 30.409 31.823 -1.195 0.000 0.645 99 V HN 0.475 nan 8.190 nan 0.000 0.447 100 V N -1.764 118.093 119.914 -0.094 0.000 3.380 100 V HA -0.011 4.112 4.120 0.005 0.000 0.268 100 V C 2.171 178.285 176.094 0.033 0.000 1.168 100 V CA 1.337 63.643 62.300 0.011 0.000 1.156 100 V CB -1.001 30.920 31.823 0.164 0.000 0.785 100 V HN 0.389 nan 8.190 nan 0.000 0.487 101 R N 0.242 120.779 120.500 0.063 0.000 2.235 101 R HA 0.045 4.388 4.340 0.005 0.000 0.213 101 R C 0.308 176.629 176.300 0.033 0.000 1.059 101 R CA 0.541 56.679 56.100 0.062 0.000 0.997 101 R CB -0.065 30.297 30.300 0.103 0.000 0.884 101 R HN 0.556 nan 8.270 nan 0.000 0.462 102 D N -0.155 120.263 120.400 0.031 0.000 2.344 102 D HA 0.029 4.672 4.640 0.005 0.000 0.244 102 D C -1.299 174.993 176.300 -0.013 0.000 1.134 102 D CA -1.796 52.223 54.000 0.032 0.000 0.930 102 D CB 0.790 41.635 40.800 0.075 0.000 1.175 102 D HN -0.098 nan 8.370 nan 0.000 0.437 103 P HA -0.226 nan 4.420 nan 0.000 0.217 103 P C 0.831 178.102 177.300 -0.048 0.000 1.148 103 P CA 1.419 64.501 63.100 -0.030 0.000 0.834 103 P CB 0.336 32.022 31.700 -0.022 0.000 0.783 104 Q N -0.792 118.973 119.800 -0.058 0.000 2.297 104 Q HA 0.069 4.412 4.340 0.005 0.000 0.204 104 Q C 1.486 177.417 176.000 -0.115 0.000 0.962 104 Q CA 0.710 56.468 55.803 -0.075 0.000 0.879 104 Q CB -0.414 28.275 28.738 -0.082 0.000 0.947 104 Q HN 0.292 nan 8.270 nan 0.000 0.462 105 G N 1.394 110.120 108.800 -0.123 0.000 2.566 105 G HA2 -0.373 3.590 3.960 0.005 0.000 0.280 105 G HA3 -0.373 3.590 3.960 0.005 0.000 0.280 105 G C 0.499 175.264 174.900 -0.224 0.000 1.225 105 G CA 0.131 45.131 45.100 -0.166 0.000 0.966 105 G HN 0.344 nan 8.290 nan 0.000 0.560 106 I N 1.539 121.872 120.570 -0.395 0.000 2.530 106 I HA -0.028 4.144 4.170 0.005 0.000 0.257 106 I C 2.625 178.523 176.117 -0.366 0.000 1.179 106 I CA 1.964 62.930 61.300 -0.557 0.000 1.440 106 I CB -0.241 36.983 38.000 -1.293 0.000 1.087 106 I HN 0.494 nan 8.210 nan 0.000 0.440 107 R N 0.209 120.545 120.500 -0.274 0.000 2.285 107 R HA 0.005 4.347 4.340 0.005 0.000 0.213 107 R C 2.205 178.530 176.300 0.041 0.000 1.068 107 R CA 0.775 56.885 56.100 0.016 0.000 1.004 107 R CB -0.425 29.900 30.300 0.040 0.000 0.873 107 R HN 0.448 nan 8.270 nan 0.000 0.467 108 A N 0.506 123.276 122.820 -0.084 0.000 2.076 108 A HA -0.129 4.194 4.320 0.005 0.000 0.220 108 A C 0.297 177.770 177.584 -0.185 0.000 1.160 108 A CA 0.637 52.542 52.037 -0.220 0.000 0.653 108 A CB -0.140 18.568 19.000 -0.486 0.000 0.801 108 A HN 0.288 nan 8.150 nan 0.000 0.455 109 W N -0.139 121.166 121.300 0.009 0.000 2.314 109 W HA 0.386 5.049 4.660 0.005 0.000 0.310 109 W C 0.578 177.172 176.519 0.126 0.000 1.075 109 W CA -0.819 56.573 57.345 0.078 0.000 1.253 109 W CB 1.307 30.823 29.460 0.093 0.000 1.238 109 W HN -0.046 nan 8.180 nan 0.000 0.440 110 V N 3.681 123.760 119.914 0.276 0.000 2.490 110 V HA -0.314 3.809 4.120 0.005 0.000 0.250 110 V C 2.275 178.474 176.094 0.176 0.000 1.061 110 V CA 2.444 64.857 62.300 0.189 0.000 1.064 110 V CB -0.982 30.909 31.823 0.114 0.000 0.670 110 V HN 0.719 nan 8.190 nan 0.000 0.461 111 A N -0.901 122.049 122.820 0.216 0.000 1.972 111 A HA -0.279 4.044 4.320 0.005 0.000 0.219 111 A C 1.926 179.564 177.584 0.090 0.000 1.169 111 A CA 1.838 53.952 52.037 0.129 0.000 0.635 111 A CB -0.821 18.287 19.000 0.180 0.000 0.810 111 A HN 0.754 nan 8.150 nan 0.000 0.446 112 W N 0.660 121.987 121.300 0.045 0.000 2.381 112 W HA -0.162 4.501 4.660 0.005 0.000 0.301 112 W C 2.255 178.749 176.519 -0.042 0.000 1.205 112 W CA 1.895 59.230 57.345 -0.016 0.000 1.285 112 W CB -0.127 29.330 29.460 -0.006 0.000 1.133 112 W HN 0.255 nan 8.180 nan 0.000 0.521 113 R N 0.187 120.720 120.500 0.055 0.000 2.081 113 R HA -0.175 4.168 4.340 0.005 0.000 0.235 113 R C 1.989 178.138 176.300 -0.251 0.000 1.131 113 R CA 1.953 57.978 56.100 -0.125 0.000 0.960 113 R CB -0.740 29.599 30.300 0.065 0.000 0.856 113 R HN 0.172 nan 8.270 nan 0.000 0.436 114 N N 0.177 118.765 118.700 -0.186 0.000 2.142 114 N HA -0.105 4.638 4.740 0.005 0.000 0.186 114 N C 1.304 176.608 175.510 -0.343 0.000 1.023 114 N CA 1.224 54.140 53.050 -0.223 0.000 0.852 114 N CB 0.016 38.395 38.487 -0.181 0.000 0.998 114 N HN 0.235 nan 8.380 nan 0.000 0.424 115 R N -0.965 119.269 120.500 -0.443 0.000 2.404 115 R HA 0.350 4.693 4.340 0.005 0.000 0.237 115 R C 1.036 177.061 176.300 -0.457 0.000 0.907 115 R CA 0.147 55.895 56.100 -0.587 0.000 1.063 115 R CB -0.175 29.438 30.300 -1.145 0.000 1.134 115 R HN 0.244 nan 8.270 nan 0.000 0.529 116 c N 0.228 118.481 118.600 -0.579 0.000 2.683 116 c HA 0.182 4.755 4.570 0.005 0.000 0.491 116 c C 1.222 174.850 174.090 -0.771 0.000 1.342 116 c CA -0.363 55.593 56.329 -0.622 0.000 2.476 116 c CB 0.081 42.119 42.510 -0.787 0.000 3.150 116 c HN 0.418 nan 8.230 nan 0.000 0.551 117 Q N 2.063 121.120 119.800 -1.238 0.000 2.283 117 Q HA -0.007 4.336 4.340 0.005 0.000 0.301 117 Q C 0.043 175.798 176.000 -0.408 0.000 1.063 117 Q CA 1.013 56.221 55.803 -0.991 0.000 0.952 117 Q CB -0.092 28.079 28.738 -0.945 0.000 1.166 117 Q HN 0.686 nan 8.270 nan 0.000 0.381 118 N N 1.381 119.951 118.700 -0.218 0.000 2.753 118 N HA -0.232 4.511 4.740 0.005 0.000 0.251 118 N C -0.916 174.538 175.510 -0.093 0.000 1.097 118 N CA 0.727 53.711 53.050 -0.110 0.000 0.786 118 N CB -0.430 37.997 38.487 -0.101 0.000 1.137 118 N HN 0.564 nan 8.380 nan 0.000 0.566 119 R N 0.349 120.787 120.500 -0.104 0.000 2.782 119 R HA 0.307 4.650 4.340 0.005 0.000 0.258 119 R C -0.593 175.713 176.300 0.009 0.000 1.055 119 R CA -0.817 55.253 56.100 -0.050 0.000 1.065 119 R CB 0.646 30.912 30.300 -0.056 0.000 1.172 119 R HN -0.041 nan 8.270 nan 0.000 0.510 120 D N 1.719 122.138 120.400 0.031 0.000 2.393 120 D HA 0.061 4.703 4.640 0.005 0.000 0.232 120 D C 0.745 177.110 176.300 0.109 0.000 1.192 120 D CA -0.216 53.815 54.000 0.052 0.000 0.882 120 D CB 1.059 41.877 40.800 0.029 0.000 1.038 120 D HN 0.372 nan 8.370 nan 0.000 0.499 121 V N 1.908 121.919 119.914 0.161 0.000 3.596 121 V HA 0.202 4.325 4.120 0.005 0.000 0.289 121 V C 1.961 178.233 176.094 0.296 0.000 1.336 121 V CA 0.002 62.498 62.300 0.328 0.000 1.137 121 V CB -0.443 31.561 31.823 0.302 0.000 0.966 121 V HN 0.285 nan 8.190 nan 0.000 0.428 122 R N 1.805 122.393 120.500 0.147 0.000 2.103 122 R HA -0.240 4.103 4.340 0.005 0.000 0.242 122 R C 2.475 178.817 176.300 0.069 0.000 1.142 122 R CA 2.361 58.523 56.100 0.103 0.000 0.960 122 R CB -0.466 29.868 30.300 0.057 0.000 0.858 122 R HN 0.886 nan 8.270 nan 0.000 0.439 123 Q N -0.462 119.326 119.800 -0.019 0.000 2.217 123 Q HA -0.244 4.099 4.340 0.005 0.000 0.209 123 Q C 1.228 177.135 176.000 -0.156 0.000 0.988 123 Q CA 1.919 57.640 55.803 -0.137 0.000 0.878 123 Q CB -0.583 27.994 28.738 -0.268 0.000 0.909 123 Q HN 0.450 nan 8.270 nan 0.000 0.424 124 Y N 0.889 121.238 120.300 0.082 0.000 2.352 124 Y HA -0.061 4.491 4.550 0.004 0.000 0.292 124 Y C 2.204 178.145 175.900 0.067 0.000 1.136 124 Y CA 1.129 59.287 58.100 0.096 0.000 1.227 124 Y CB 0.285 38.825 38.460 0.134 0.000 0.991 124 Y HN 0.257 nan 8.280 nan 0.000 0.545 125 V N -3.914 116.106 119.914 0.177 0.000 3.477 125 V HA 0.208 4.331 4.120 0.005 0.000 0.297 125 V C 0.353 176.485 176.094 0.063 0.000 1.433 125 V CA -0.371 61.995 62.300 0.110 0.000 1.052 125 V CB -0.122 31.768 31.823 0.112 0.000 0.895 125 V HN -0.064 nan 8.190 nan 0.000 0.438 126 Q N 1.993 121.821 119.800 0.047 0.000 2.300 126 Q HA 0.370 4.713 4.340 0.005 0.000 0.280 126 Q C 1.453 177.463 176.000 0.017 0.000 1.033 126 Q CA 1.428 57.246 55.803 0.026 0.000 0.903 126 Q CB 0.520 29.264 28.738 0.010 0.000 1.195 126 Q HN 1.000 nan 8.270 nan 0.000 0.386 127 G N 1.826 110.636 108.800 0.016 0.000 2.184 127 G HA2 -0.327 3.635 3.960 0.005 0.000 0.264 127 G HA3 -0.327 3.635 3.960 0.005 0.000 0.264 127 G C 0.786 175.692 174.900 0.011 0.000 0.975 127 G CA 0.254 45.361 45.100 0.011 0.000 0.642 127 G HN 0.665 nan 8.290 nan 0.000 0.536 128 c N 0.569 119.178 118.600 0.015 0.000 2.562 128 c HA 0.524 5.097 4.570 0.005 0.000 0.266 128 c C 2.343 176.439 174.090 0.011 0.000 1.382 128 c CA 0.661 56.997 56.329 0.011 0.000 1.742 128 c CB -0.981 41.536 42.510 0.012 0.000 1.812 128 c HN 2.088 nan 8.230 nan 0.000 0.559 129 G N 1.146 109.955 108.800 0.014 0.000 2.160 129 G HA2 -0.159 3.804 3.960 0.005 0.000 0.244 129 G HA3 -0.159 3.804 3.960 0.005 0.000 0.244 129 G C 0.045 174.954 174.900 0.016 0.000 1.022 129 G CA 0.565 45.673 45.100 0.013 0.000 0.741 129 G HN 0.898 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.840 31.823 0.029 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556