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 1b4s_1_B DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIGGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.036 176.094 -0.097 0.000 1.182 6 V CA 0.000 62.263 62.300 -0.063 0.000 1.235 6 V CB 0.000 31.787 31.823 -0.061 0.000 1.184 7 N N 1.496 120.066 118.700 -0.217 0.000 2.571 7 N HA 0.083 4.824 4.740 0.001 0.000 0.189 7 N C 0.661 176.051 175.510 -0.201 0.000 1.154 7 N CA 0.220 53.035 53.050 -0.392 0.000 0.907 7 N CB 0.103 37.990 38.487 -1.000 0.000 0.977 7 N HN 0.422 nan 8.380 nan 0.000 0.449 8 K N 0.886 121.219 120.400 -0.112 0.000 2.397 8 K HA 0.063 4.383 4.320 0.001 0.000 0.202 8 K C -0.146 176.432 176.600 -0.037 0.000 1.022 8 K CA -0.027 56.224 56.287 -0.060 0.000 1.141 8 K CB 0.358 32.825 32.500 -0.055 0.000 0.857 8 K HN 0.342 nan 8.250 nan 0.000 0.514 9 E N 1.801 121.984 120.200 -0.029 0.000 2.344 9 E HA 0.048 4.398 4.350 0.001 0.000 0.270 9 E C -0.633 175.938 176.600 -0.049 0.000 1.021 9 E CA 0.041 56.424 56.400 -0.029 0.000 0.887 9 E CB 0.632 30.321 29.700 -0.019 0.000 0.997 9 E HN 0.065 nan 8.360 nan 0.000 0.429 10 R N 2.032 122.499 120.500 -0.055 0.000 2.832 10 R HA 0.483 4.823 4.340 0.001 0.000 0.271 10 R C -0.646 175.609 176.300 -0.075 0.000 0.996 10 R CA -0.712 55.343 56.100 -0.076 0.000 0.977 10 R CB 2.257 32.517 30.300 -0.066 0.000 1.168 10 R HN 0.422 nan 8.270 nan 0.000 0.482 11 T N 0.670 115.166 114.554 -0.096 0.000 2.900 11 T HA 0.462 4.813 4.350 0.001 0.000 0.303 11 T C -1.788 172.893 174.700 -0.032 0.000 1.142 11 T CA -0.589 61.471 62.100 -0.067 0.000 1.007 11 T CB 0.925 69.701 68.868 -0.154 0.000 1.156 11 T HN 0.366 nan 8.240 nan 0.000 0.490 12 F N 4.528 124.421 119.950 -0.095 0.000 2.415 12 F HA 0.779 5.307 4.527 0.001 0.000 0.348 12 F C -1.399 174.321 175.800 -0.132 0.000 1.119 12 F CA -0.682 57.256 58.000 -0.103 0.000 1.069 12 F CB 0.558 39.520 39.000 -0.063 0.000 1.124 12 F HN 0.415 nan 8.300 nan 0.000 0.472 13 L N 5.447 126.029 121.223 -1.068 0.000 2.354 13 L HA 0.892 5.232 4.340 0.001 0.000 0.264 13 L C -1.014 175.230 176.870 -1.044 0.000 1.008 13 L CA -1.203 53.174 54.840 -0.771 0.000 0.819 13 L CB 2.164 43.940 42.059 -0.472 0.000 1.339 13 L HN 0.749 nan 8.230 nan 0.000 0.420 14 A N 1.665 124.140 122.820 -0.576 0.000 2.429 14 A HA 0.636 4.957 4.320 0.001 0.000 0.289 14 A C -1.071 176.421 177.584 -0.154 0.000 1.043 14 A CA -0.452 51.326 52.037 -0.433 0.000 0.722 14 A CB 1.520 20.227 19.000 -0.489 0.000 1.243 14 A HN 0.317 nan 8.150 nan 0.000 0.415 15 V N 4.123 123.977 119.914 -0.099 0.000 2.415 15 V HA 0.087 4.207 4.120 0.001 0.000 0.267 15 V C 0.723 176.811 176.094 -0.009 0.000 1.042 15 V CA 0.045 62.332 62.300 -0.021 0.000 1.000 15 V CB 0.053 31.869 31.823 -0.012 0.000 1.015 15 V HN 0.877 nan 8.190 nan 0.000 0.478 16 K N 5.875 126.299 120.400 0.039 0.000 2.230 16 K HA 0.130 4.450 4.320 0.001 0.000 0.253 16 K C -1.461 175.135 176.600 -0.006 0.000 1.008 16 K CA -1.149 55.168 56.287 0.050 0.000 0.910 16 K CB 0.181 32.789 32.500 0.180 0.000 0.994 16 K HN 0.268 nan 8.250 nan 0.000 0.495 17 P HA -0.255 nan 4.420 nan 0.000 0.217 17 P C 0.501 177.808 177.300 0.012 0.000 1.148 17 P CA 1.521 64.514 63.100 -0.179 0.000 0.834 17 P CB 0.081 31.462 31.700 -0.532 0.000 0.783 18 D N -1.570 118.947 120.400 0.194 0.000 2.162 18 D HA -0.060 4.581 4.640 0.001 0.000 0.203 18 D C 2.210 178.576 176.300 0.110 0.000 0.967 18 D CA 1.508 55.650 54.000 0.236 0.000 0.840 18 D CB -1.460 39.552 40.800 0.353 0.000 0.972 18 D HN 0.131 nan 8.370 nan 0.000 0.482 19 G N 1.133 109.986 108.800 0.088 0.000 2.402 19 G HA2 -0.166 3.794 3.960 0.001 0.000 0.216 19 G HA3 -0.166 3.794 3.960 0.001 0.000 0.216 19 G C 1.918 176.813 174.900 -0.009 0.000 1.162 19 G CA 1.169 46.284 45.100 0.024 0.000 0.777 19 G HN 0.277 nan 8.290 nan 0.000 0.539 20 V N 1.584 121.499 119.914 0.002 0.000 2.295 20 V HA -0.123 3.998 4.120 0.001 0.000 0.246 20 V C 3.315 179.406 176.094 -0.006 0.000 1.049 20 V CA 2.033 64.327 62.300 -0.009 0.000 1.024 20 V CB -0.913 30.904 31.823 -0.011 0.000 0.648 20 V HN 0.454 nan 8.190 nan 0.000 0.447 21 A N -0.099 122.727 122.820 0.011 0.000 1.969 21 A HA -0.165 4.156 4.320 0.001 0.000 0.218 21 A C 2.256 179.846 177.584 0.010 0.000 1.169 21 A CA 1.387 53.434 52.037 0.017 0.000 0.635 21 A CB -0.424 18.601 19.000 0.041 0.000 0.810 21 A HN 0.545 nan 8.150 nan 0.000 0.445 22 R N -1.065 119.437 120.500 0.003 0.000 2.310 22 R HA 0.223 4.563 4.340 0.001 0.000 0.202 22 R C 0.918 177.187 176.300 -0.051 0.000 0.933 22 R CA 0.416 56.507 56.100 -0.015 0.000 1.054 22 R CB -0.108 30.185 30.300 -0.012 0.000 0.985 22 R HN 0.605 nan 8.270 nan 0.000 0.489 23 G N 1.544 110.314 108.800 -0.049 0.000 2.298 23 G HA2 -0.243 3.718 3.960 0.001 0.000 0.287 23 G HA3 -0.243 3.718 3.960 0.001 0.000 0.287 23 G C 0.297 175.129 174.900 -0.113 0.000 1.075 23 G CA -0.091 44.972 45.100 -0.063 0.000 0.960 23 G HN 0.327 nan 8.290 nan 0.000 0.502 24 L N -0.607 120.534 121.223 -0.136 0.000 2.693 24 L HA 0.127 4.467 4.340 0.001 0.000 0.235 24 L C 2.610 179.400 176.870 -0.133 0.000 1.127 24 L CA 0.049 54.755 54.840 -0.223 0.000 0.914 24 L CB 0.197 42.066 42.059 -0.317 0.000 1.193 24 L HN 0.240 nan 8.230 nan 0.000 0.502 25 V N 0.827 120.701 119.914 -0.067 0.000 2.231 25 V HA -0.301 3.819 4.120 0.001 0.000 0.250 25 V C 2.655 178.747 176.094 -0.004 0.000 1.058 25 V CA 2.434 64.722 62.300 -0.020 0.000 1.022 25 V CB -1.414 30.406 31.823 -0.006 0.000 0.640 25 V HN 0.580 nan 8.190 nan 0.000 0.445 26 G N -0.244 108.546 108.800 -0.016 0.000 2.491 26 G HA2 -0.375 3.585 3.960 0.001 0.000 0.218 26 G HA3 -0.375 3.585 3.960 0.001 0.000 0.218 26 G C 1.494 176.390 174.900 -0.006 0.000 1.180 26 G CA 1.263 46.362 45.100 -0.001 0.000 0.774 26 G HN 0.597 nan 8.290 nan 0.000 0.562 27 E N 0.541 120.709 120.200 -0.053 0.000 2.085 27 E HA -0.116 4.234 4.350 0.001 0.000 0.194 27 E C 2.396 178.975 176.600 -0.034 0.000 0.994 27 E CA 1.132 57.496 56.400 -0.061 0.000 0.801 27 E CB -0.365 29.230 29.700 -0.175 0.000 0.743 27 E HN 0.554 nan 8.360 nan 0.000 0.453 28 I N 0.100 120.654 120.570 -0.026 0.000 2.233 28 I HA -0.201 3.970 4.170 0.001 0.000 0.243 28 I C 2.324 178.498 176.117 0.095 0.000 1.093 28 I CA 0.934 62.249 61.300 0.026 0.000 1.380 28 I CB -0.239 37.809 38.000 0.079 0.000 1.067 28 I HN 0.163 nan 8.210 nan 0.000 0.413 29 I N 0.904 121.569 120.570 0.158 0.000 2.286 29 I HA -0.282 3.888 4.170 0.001 0.000 0.248 29 I C 2.805 179.041 176.117 0.198 0.000 1.115 29 I CA 1.283 62.754 61.300 0.286 0.000 1.392 29 I CB -0.519 37.631 38.000 0.249 0.000 1.065 29 I HN 0.188 nan 8.210 nan 0.000 0.418 30 A N 1.020 123.892 122.820 0.086 0.000 1.933 30 A HA -0.204 4.117 4.320 0.001 0.000 0.218 30 A C 2.394 179.961 177.584 -0.028 0.000 1.175 30 A CA 1.463 53.524 52.037 0.040 0.000 0.628 30 A CB -0.543 18.468 19.000 0.017 0.000 0.814 30 A HN 0.335 nan 8.150 nan 0.000 0.444 31 R N -2.025 118.405 120.500 -0.117 0.000 2.092 31 R HA -0.124 4.216 4.340 0.001 0.000 0.231 31 R C 1.894 177.978 176.300 -0.360 0.000 1.119 31 R CA 1.665 57.610 56.100 -0.258 0.000 0.970 31 R CB -0.413 29.660 30.300 -0.378 0.000 0.864 31 R HN 0.657 nan 8.270 nan 0.000 0.440 32 Y N 0.909 121.099 120.300 -0.185 0.000 2.337 32 Y HA -0.054 4.497 4.550 0.001 0.000 0.293 32 Y C 2.082 177.899 175.900 -0.138 0.000 1.123 32 Y CA 0.838 58.730 58.100 -0.347 0.000 1.201 32 Y CB -0.050 37.680 38.460 -1.216 0.000 1.011 32 Y HN 0.081 nan 8.280 nan 0.000 0.545 33 E N 0.136 120.419 120.200 0.138 0.000 2.106 33 E HA -0.174 4.176 4.350 0.001 0.000 0.192 33 E C 1.886 178.512 176.600 0.043 0.000 0.984 33 E CA 1.009 57.526 56.400 0.195 0.000 0.806 33 E CB -0.089 29.726 29.700 0.192 0.000 0.750 33 E HN 0.442 nan 8.360 nan 0.000 0.458 34 K N 0.855 121.238 120.400 -0.027 0.000 2.148 34 K HA -0.138 4.182 4.320 0.001 0.000 0.204 34 K C 2.057 178.574 176.600 -0.138 0.000 1.050 34 K CA 0.925 57.167 56.287 -0.074 0.000 0.942 34 K CB 0.009 32.460 32.500 -0.081 0.000 0.724 34 K HN -0.147 nan 8.250 nan 0.000 0.446 35 K N -0.200 120.082 120.400 -0.198 0.000 2.439 35 K HA -0.068 4.253 4.320 0.001 0.000 0.197 35 K C 0.848 177.178 176.600 -0.450 0.000 1.041 35 K CA 1.212 57.302 56.287 -0.329 0.000 0.970 35 K CB 0.291 32.554 32.500 -0.394 0.000 0.773 35 K HN 0.266 nan 8.250 nan 0.000 0.479 36 G N -1.077 107.545 108.800 -0.295 0.000 2.179 36 G HA2 -0.200 3.761 3.960 0.001 0.000 0.220 36 G HA3 -0.200 3.761 3.960 0.001 0.000 0.220 36 G C -0.219 174.630 174.900 -0.084 0.000 0.990 36 G CA -0.135 44.823 45.100 -0.236 0.000 0.646 36 G HN 0.132 nan 8.290 nan 0.000 0.517 37 F N 0.926 120.959 119.950 0.139 0.000 2.471 37 F HA 0.543 5.070 4.527 0.001 0.000 0.353 37 F C 1.033 177.069 175.800 0.393 0.000 1.113 37 F CA -0.935 57.224 58.000 0.266 0.000 1.262 37 F CB 1.251 40.405 39.000 0.258 0.000 1.146 37 F HN -0.022 nan 8.300 nan 0.000 0.578 38 V N 4.600 124.822 119.914 0.514 0.000 2.481 38 V HA 0.204 4.324 4.120 0.001 0.000 0.286 38 V C -0.198 175.886 176.094 -0.018 0.000 1.042 38 V CA -0.908 61.541 62.300 0.248 0.000 0.928 38 V CB 1.473 33.387 31.823 0.151 0.000 0.986 38 V HN 0.486 nan 8.190 nan 0.000 0.462 39 L N 6.266 127.331 121.223 -0.264 0.000 2.361 39 L HA 0.310 4.650 4.340 0.001 0.000 0.278 39 L C 0.735 177.379 176.870 -0.377 0.000 1.113 39 L CA 0.599 55.035 54.840 -0.674 0.000 0.849 39 L CB 1.294 43.017 42.059 -0.559 0.000 1.155 39 L HN 0.629 nan 8.230 nan 0.000 0.452 40 V N 1.809 121.477 119.914 -0.409 0.000 3.432 40 V HA 0.738 4.859 4.120 0.001 0.000 0.298 40 V C 0.424 176.311 176.094 -0.344 0.000 1.464 40 V CA 0.415 62.545 62.300 -0.283 0.000 1.046 40 V CB -0.019 31.677 31.823 -0.212 0.000 0.887 40 V HN 0.830 nan 8.190 nan 0.000 0.441 41 G N 0.583 109.106 108.800 -0.461 0.000 2.750 41 G HA2 0.613 4.574 3.960 0.001 0.000 0.298 41 G HA3 0.613 4.574 3.960 0.001 0.000 0.298 41 G C -2.269 172.422 174.900 -0.349 0.000 1.412 41 G CA -0.466 44.289 45.100 -0.576 0.000 1.078 41 G HN 0.514 nan 8.290 nan 0.000 0.573 42 L N 1.527 122.788 121.223 0.063 0.000 2.565 42 L HA 0.890 5.230 4.340 0.001 0.000 0.261 42 L C -1.077 175.938 176.870 0.241 0.000 0.932 42 L CA -0.683 54.249 54.840 0.153 0.000 0.878 42 L CB 2.017 44.074 42.059 -0.003 0.000 1.333 42 L HN 0.917 nan 8.230 nan 0.000 0.409 43 K N 3.344 123.864 120.400 0.200 0.000 2.610 43 K HA 0.378 4.699 4.320 0.001 0.000 0.267 43 K C -1.958 174.674 176.600 0.053 0.000 0.943 43 K CA -0.895 55.451 56.287 0.098 0.000 0.862 43 K CB 1.467 34.002 32.500 0.058 0.000 1.376 43 K HN 0.594 nan 8.250 nan 0.000 0.412 44 Q N 3.268 123.088 119.800 0.034 0.000 2.241 44 Q HA 0.625 4.966 4.340 0.001 0.000 0.254 44 Q C -1.135 174.878 176.000 0.021 0.000 0.917 44 Q CA -0.849 54.969 55.803 0.026 0.000 0.919 44 Q CB 1.036 29.784 28.738 0.017 0.000 1.237 44 Q HN 0.667 nan 8.270 nan 0.000 0.434 45 L N -0.235 121.007 121.223 0.033 0.000 2.622 45 L HA 0.635 4.976 4.340 0.001 0.000 0.258 45 L C -1.448 175.440 176.870 0.029 0.000 0.996 45 L CA -1.207 53.647 54.840 0.023 0.000 0.858 45 L CB 1.563 43.634 42.059 0.020 0.000 1.449 45 L HN 0.221 nan 8.230 nan 0.000 0.411 46 V N 1.385 121.298 119.914 -0.002 0.000 2.334 46 V HA 0.394 4.514 4.120 0.001 0.000 0.267 46 V C -1.976 174.099 176.094 -0.031 0.000 1.040 46 V CA -1.369 60.922 62.300 -0.014 0.000 0.866 46 V CB 0.451 32.257 31.823 -0.028 0.000 1.019 46 V HN 0.671 nan 8.190 nan 0.000 0.468 47 P HA 0.001 nan 4.420 nan 0.000 0.264 47 P C 0.234 177.456 177.300 -0.129 0.000 1.179 47 P CA 0.535 63.566 63.100 -0.114 0.000 0.763 47 P CB 0.359 32.025 31.700 -0.056 0.000 0.806 48 T N 1.221 115.663 114.554 -0.187 0.000 2.899 48 T HA 0.113 4.464 4.350 0.001 0.000 0.284 48 T C 1.337 175.962 174.700 -0.125 0.000 1.004 48 T CA -0.635 61.383 62.100 -0.136 0.000 1.043 48 T CB 0.394 69.179 68.868 -0.139 0.000 1.013 48 T HN 0.365 nan 8.240 nan 0.000 0.518 49 K N 1.546 121.898 120.400 -0.080 0.000 2.074 49 K HA -0.156 4.165 4.320 0.001 0.000 0.209 49 K C 1.319 177.886 176.600 -0.054 0.000 1.048 49 K CA 2.036 58.289 56.287 -0.057 0.000 0.926 49 K CB -0.057 32.422 32.500 -0.035 0.000 0.713 49 K HN 0.611 nan 8.250 nan 0.000 0.444 50 D N 0.644 121.002 120.400 -0.070 0.000 2.183 50 D HA -0.138 4.502 4.640 0.001 0.000 0.203 50 D C 1.886 178.119 176.300 -0.111 0.000 0.969 50 D CA 0.647 54.609 54.000 -0.064 0.000 0.842 50 D CB 0.041 40.799 40.800 -0.069 0.000 0.957 50 D HN 0.180 nan 8.370 nan 0.000 0.484 51 L N 1.256 122.353 121.223 -0.209 0.000 2.044 51 L HA 0.003 4.343 4.340 0.001 0.000 0.205 51 L C 2.209 178.909 176.870 -0.285 0.000 1.075 51 L CA 1.525 56.135 54.840 -0.384 0.000 0.747 51 L CB -0.803 40.872 42.059 -0.640 0.000 0.903 51 L HN -0.084 nan 8.230 nan 0.000 0.435 52 A N -0.671 122.059 122.820 -0.150 0.000 1.877 52 A HA -0.218 4.103 4.320 0.001 0.000 0.216 52 A C 2.155 179.869 177.584 0.216 0.000 1.186 52 A CA 1.849 53.931 52.037 0.075 0.000 0.620 52 A CB -0.644 18.404 19.000 0.080 0.000 0.822 52 A HN 0.611 nan 8.150 nan 0.000 0.443 53 E N -0.626 119.657 120.200 0.138 0.000 2.204 53 E HA -0.102 4.249 4.350 0.001 0.000 0.194 53 E C 2.182 178.972 176.600 0.317 0.000 0.989 53 E CA 0.969 57.567 56.400 0.329 0.000 0.824 53 E CB -0.095 29.777 29.700 0.288 0.000 0.756 53 E HN 0.608 nan 8.360 nan 0.000 0.477 54 S N 0.214 115.995 115.700 0.134 0.000 2.336 54 S HA -0.193 4.278 4.470 0.001 0.000 0.216 54 S C 2.008 176.657 174.600 0.081 0.000 1.032 54 S CA 1.249 59.488 58.200 0.064 0.000 0.973 54 S CB -0.268 62.911 63.200 -0.036 0.000 0.888 54 S HN 0.380 nan 8.310 nan 0.000 0.455 55 H N -0.169 118.875 119.070 -0.043 0.000 2.321 55 H HA -0.140 4.417 4.556 0.001 0.000 0.295 55 H C 0.431 175.742 175.328 -0.028 0.000 1.102 55 H CA 2.415 58.424 56.048 -0.064 0.000 1.266 55 H CB -0.355 29.362 29.762 -0.076 0.000 1.363 55 H HN 0.550 nan 8.280 nan 0.000 0.492 56 Y N -0.336 120.124 120.300 0.267 0.000 2.746 56 Y HA 0.431 4.982 4.550 0.001 0.000 0.312 56 Y C 1.769 177.890 175.900 0.369 0.000 1.117 56 Y CA 0.148 58.467 58.100 0.365 0.000 1.324 56 Y CB -0.336 38.479 38.460 0.591 0.000 1.173 56 Y HN 0.372 nan 8.280 nan 0.000 0.529 57 A N 0.492 123.462 122.820 0.251 0.000 1.986 57 A HA -0.279 4.042 4.320 0.001 0.000 0.220 57 A C 2.164 179.686 177.584 -0.103 0.000 1.171 57 A CA 2.094 54.171 52.037 0.067 0.000 0.640 57 A CB -0.401 18.604 19.000 0.009 0.000 0.811 57 A HN 0.691 nan 8.150 nan 0.000 0.451 58 E N -1.183 118.925 120.200 -0.153 0.000 2.338 58 E HA -0.200 4.150 4.350 0.001 0.000 0.197 58 E C 0.875 177.256 176.600 -0.365 0.000 1.007 58 E CA 1.259 57.485 56.400 -0.290 0.000 0.849 58 E CB -0.414 29.077 29.700 -0.350 0.000 0.774 58 E HN 0.778 nan 8.360 nan 0.000 0.506 59 H N 0.863 119.938 119.070 0.008 0.000 2.542 59 H HA 0.141 4.697 4.556 0.001 0.000 0.283 59 H C 1.385 176.361 175.328 -0.587 0.000 1.059 59 H CA 0.745 56.730 56.048 -0.105 0.000 1.162 59 H CB 0.399 30.248 29.762 0.145 0.000 1.539 59 H HN 0.348 nan 8.280 nan 0.000 0.543 60 K N 1.614 121.466 120.400 -0.914 0.000 2.281 60 K HA -0.167 4.154 4.320 0.001 0.000 0.203 60 K C 0.687 176.749 176.600 -0.897 0.000 1.046 60 K CA 1.790 57.020 56.287 -1.762 0.000 0.938 60 K CB 0.224 32.110 32.500 -1.022 0.000 0.737 60 K HN 0.122 nan 8.250 nan 0.000 0.458 61 E N 0.297 120.208 120.200 -0.482 0.000 2.415 61 E HA 0.102 4.452 4.350 0.001 0.000 0.197 61 E C 0.038 176.517 176.600 -0.203 0.000 1.007 61 E CA 0.012 56.254 56.400 -0.262 0.000 0.890 61 E CB 0.121 29.719 29.700 -0.171 0.000 0.891 61 E HN 0.125 nan 8.360 nan 0.000 0.496 62 R N 2.144 122.488 120.500 -0.260 0.000 2.594 62 R HA 0.112 4.453 4.340 0.001 0.000 0.272 62 R C -1.492 174.644 176.300 -0.273 0.000 1.074 62 R CA -1.611 54.328 56.100 -0.268 0.000 1.105 62 R CB -0.379 29.647 30.300 -0.456 0.000 1.008 62 R HN 0.053 nan 8.270 nan 0.000 0.472 63 P HA -0.137 nan 4.420 nan 0.000 0.220 63 P C 0.974 178.272 177.300 -0.003 0.000 1.148 63 P CA 1.397 64.478 63.100 -0.033 0.000 0.803 63 P CB -0.033 31.693 31.700 0.042 0.000 0.782 64 F N -2.877 117.119 119.950 0.076 0.000 2.743 64 F HA 0.223 4.751 4.527 0.000 0.000 0.297 64 F C 2.057 177.900 175.800 0.070 0.000 1.131 64 F CA -0.838 57.185 58.000 0.037 0.000 1.426 64 F CB -1.656 37.330 39.000 -0.023 0.000 1.116 64 F HN -0.261 nan 8.300 nan 0.000 0.583 65 F N 2.339 121.919 119.950 -0.617 0.000 2.063 65 F HA -0.137 4.390 4.527 0.000 0.000 0.298 65 F C 2.498 178.265 175.800 -0.056 0.000 1.109 65 F CA 2.167 59.964 58.000 -0.339 0.000 1.212 65 F CB -0.766 38.056 39.000 -0.297 0.000 0.973 65 F HN 0.113 nan 8.300 nan 0.000 0.480 66 G N -0.804 108.003 108.800 0.012 0.000 2.440 66 G HA2 -0.253 3.708 3.960 0.001 0.000 0.218 66 G HA3 -0.253 3.708 3.960 0.001 0.000 0.218 66 G C 1.788 176.658 174.900 -0.050 0.000 1.154 66 G CA 0.742 45.814 45.100 -0.047 0.000 0.767 66 G HN 0.627 nan 8.290 nan 0.000 0.552 67 G N 0.169 108.980 108.800 0.018 0.000 2.484 67 G HA2 0.047 4.008 3.960 0.001 0.000 0.218 67 G HA3 0.047 4.008 3.960 0.001 0.000 0.218 67 G C 1.655 176.599 174.900 0.073 0.000 1.130 67 G CA 0.877 46.006 45.100 0.048 0.000 0.784 67 G HN 0.420 nan 8.290 nan 0.000 0.543 68 L N 0.639 121.890 121.223 0.046 0.000 2.068 68 L HA 0.141 4.482 4.340 0.001 0.000 0.204 68 L C 2.771 179.644 176.870 0.006 0.000 1.076 68 L CA 1.375 56.239 54.840 0.040 0.000 0.753 68 L CB -0.528 41.538 42.059 0.012 0.000 0.910 68 L HN 0.023 nan 8.230 nan 0.000 0.439 69 V N 0.109 119.919 119.914 -0.174 0.000 2.358 69 V HA -0.229 3.892 4.120 0.001 0.000 0.246 69 V C 2.784 178.860 176.094 -0.029 0.000 1.047 69 V CA 1.759 63.971 62.300 -0.147 0.000 1.035 69 V CB -1.014 30.567 31.823 -0.404 0.000 0.658 69 V HN 0.736 nan 8.190 nan 0.000 0.452 70 S N -0.110 115.583 115.700 -0.012 0.000 2.423 70 S HA -0.181 4.289 4.470 0.001 0.000 0.231 70 S C 1.915 176.573 174.600 0.097 0.000 1.014 70 S CA 1.444 59.663 58.200 0.032 0.000 0.965 70 S CB -0.628 62.593 63.200 0.035 0.000 0.785 70 S HN 0.537 nan 8.310 nan 0.000 0.495 71 F N 1.922 121.872 119.950 -0.000 0.000 2.149 71 F HA 0.247 4.775 4.527 0.001 0.000 0.294 71 F C 1.821 177.655 175.800 0.056 0.000 1.095 71 F CA 0.330 58.344 58.000 0.023 0.000 1.276 71 F CB -0.601 38.410 39.000 0.018 0.000 1.023 71 F HN 0.207 nan 8.300 nan 0.000 0.480 72 I N 0.780 121.303 120.570 -0.078 0.000 2.361 72 I HA -0.231 3.939 4.170 0.001 0.000 0.251 72 I C 2.171 178.225 176.117 -0.104 0.000 1.133 72 I CA 2.179 63.422 61.300 -0.096 0.000 1.413 72 I CB -0.715 37.442 38.000 0.262 0.000 1.073 72 I HN 0.388 nan 8.210 nan 0.000 0.424 73 T N -3.114 111.400 114.554 -0.068 0.000 3.107 73 T HA 0.058 4.408 4.350 0.001 0.000 0.249 73 T C 1.787 176.439 174.700 -0.080 0.000 1.096 73 T CA 0.524 62.587 62.100 -0.061 0.000 1.012 73 T CB -0.652 68.192 68.868 -0.041 0.000 0.977 73 T HN 0.413 nan 8.240 nan 0.000 0.527 74 S N 0.415 116.039 115.700 -0.126 0.000 2.481 74 S HA 0.412 4.883 4.470 0.001 0.000 0.231 74 S C 1.069 175.612 174.600 -0.095 0.000 0.996 74 S CA 0.202 58.353 58.200 -0.082 0.000 0.942 74 S CB -0.292 62.895 63.200 -0.022 0.000 0.768 74 S HN 0.842 nan 8.310 nan 0.000 0.520 75 G N 0.760 109.472 108.800 -0.145 0.000 2.663 75 G HA2 0.581 4.542 3.960 0.001 0.000 0.299 75 G HA3 0.581 4.542 3.960 0.001 0.000 0.299 75 G C -3.514 171.338 174.900 -0.079 0.000 1.372 75 G CA -1.351 43.690 45.100 -0.099 0.000 0.781 75 G HN 0.087 nan 8.290 nan 0.000 0.491 76 P HA 0.476 nan 4.420 nan 0.000 0.275 76 P C -0.733 176.556 177.300 -0.019 0.000 1.227 76 P CA -0.208 62.880 63.100 -0.021 0.000 0.781 76 P CB 2.022 33.715 31.700 -0.012 0.000 0.906 77 V N 3.040 122.964 119.914 0.017 0.000 2.823 77 V HA 0.338 4.459 4.120 0.001 0.000 0.312 77 V C 0.056 176.164 176.094 0.023 0.000 1.072 77 V CA -0.906 61.408 62.300 0.022 0.000 0.937 77 V CB 2.535 34.413 31.823 0.092 0.000 1.013 77 V HN 0.477 nan 8.190 nan 0.000 0.430 78 V N 2.764 122.670 119.914 -0.012 0.000 2.313 78 V HA 0.910 5.030 4.120 0.001 0.000 0.278 78 V C 0.188 176.237 176.094 -0.074 0.000 1.017 78 V CA -0.304 61.990 62.300 -0.010 0.000 0.823 78 V CB 0.844 32.669 31.823 0.003 0.000 1.010 78 V HN 1.107 nan 8.190 nan 0.000 0.443 79 A N 8.401 131.190 122.820 -0.051 0.000 2.354 79 A HA 0.922 5.242 4.320 0.001 0.000 0.269 79 A C -0.022 177.603 177.584 0.069 0.000 1.109 79 A CA -0.307 51.639 52.037 -0.151 0.000 0.800 79 A CB 0.755 19.772 19.000 0.029 0.000 1.045 79 A HN 1.665 nan 8.150 nan 0.000 0.489 80 M N 1.461 120.945 119.600 -0.192 0.000 2.578 80 M HA 0.737 5.218 4.480 0.001 0.000 0.276 80 M C -1.872 174.196 176.300 -0.386 0.000 1.245 80 M CA -0.837 54.362 55.300 -0.168 0.000 0.871 80 M CB 1.779 34.292 32.600 -0.146 0.000 1.722 80 M HN 0.759 nan 8.290 nan 0.000 0.473 81 V N 2.251 121.867 119.914 -0.497 0.000 2.525 81 V HA 0.686 4.807 4.120 0.001 0.000 0.299 81 V C -2.124 173.707 176.094 -0.439 0.000 1.034 81 V CA -0.280 61.776 62.300 -0.407 0.000 0.863 81 V CB 1.919 33.479 31.823 -0.438 0.000 0.999 81 V HN 0.818 nan 8.190 nan 0.000 0.423 82 F N 4.477 124.250 119.950 -0.294 0.000 2.450 82 F HA 0.625 5.153 4.527 0.001 0.000 0.332 82 F C 0.332 176.002 175.800 -0.216 0.000 1.093 82 F CA -0.250 57.612 58.000 -0.229 0.000 1.003 82 F CB 1.909 40.733 39.000 -0.293 0.000 1.151 82 F HN 0.580 nan 8.300 nan 0.000 0.474 83 E N 1.580 121.819 120.200 0.065 0.000 2.227 83 E HA 0.736 5.087 4.350 0.001 0.000 0.268 83 E C -0.613 176.108 176.600 0.202 0.000 0.907 83 E CA -0.705 55.721 56.400 0.043 0.000 0.786 83 E CB 2.074 31.786 29.700 0.019 0.000 1.191 83 E HN 0.853 nan 8.360 nan 0.000 0.411 84 G N 2.499 111.396 108.800 0.162 0.000 2.347 84 G HA2 -0.002 3.958 3.960 0.001 0.000 0.303 84 G HA3 -0.002 3.958 3.960 0.001 0.000 0.303 84 G C -1.404 173.685 174.900 0.314 0.000 1.481 84 G CA -1.002 44.361 45.100 0.438 0.000 0.914 84 G HN 0.539 nan 8.290 nan 0.000 0.638 85 K N 0.234 120.904 120.400 0.449 0.000 2.466 85 K HA 0.381 4.702 4.320 0.001 0.000 0.278 85 K C 1.477 178.267 176.600 0.318 0.000 1.048 85 K CA 1.489 57.967 56.287 0.318 0.000 1.088 85 K CB -0.095 32.678 32.500 0.456 0.000 0.884 85 K HN 2.158 nan 8.250 nan 0.000 0.478 86 G N 2.959 111.853 108.800 0.156 0.000 2.337 86 G HA2 -0.308 3.653 3.960 0.001 0.000 0.290 86 G HA3 -0.308 3.653 3.960 0.001 0.000 0.290 86 G C 0.713 175.653 174.900 0.068 0.000 1.003 86 G CA 0.511 45.679 45.100 0.113 0.000 0.825 86 G HN 0.586 nan 8.290 nan 0.000 0.509 87 V N -0.503 119.346 119.914 -0.109 0.000 2.332 87 V HA -0.242 3.878 4.120 0.001 0.000 0.248 87 V C 2.814 178.709 176.094 -0.332 0.000 1.055 87 V CA 2.849 64.782 62.300 -0.613 0.000 1.038 87 V CB -0.247 30.977 31.823 -0.998 0.000 0.651 87 V HN 0.428 nan 8.190 nan 0.000 0.450 88 V N 0.496 120.309 119.914 -0.168 0.000 2.252 88 V HA -0.288 3.833 4.120 0.001 0.000 0.249 88 V C 2.774 178.852 176.094 -0.028 0.000 1.056 88 V CA 2.506 64.754 62.300 -0.086 0.000 1.022 88 V CB -1.322 30.481 31.823 -0.033 0.000 0.641 88 V HN 0.669 nan 8.190 nan 0.000 0.445 89 A N -1.261 121.564 122.820 0.008 0.000 1.968 89 A HA -0.160 4.160 4.320 0.001 0.000 0.217 89 A C 2.513 180.143 177.584 0.077 0.000 1.169 89 A CA 1.869 53.933 52.037 0.045 0.000 0.638 89 A CB -0.589 18.442 19.000 0.052 0.000 0.812 89 A HN 0.467 nan 8.150 nan 0.000 0.446 90 S N -0.210 115.556 115.700 0.111 0.000 2.355 90 S HA -0.022 4.449 4.470 0.001 0.000 0.222 90 S C 2.240 176.976 174.600 0.228 0.000 1.031 90 S CA 1.487 59.816 58.200 0.215 0.000 0.993 90 S CB -0.486 62.989 63.200 0.457 0.000 0.859 90 S HN 0.798 nan 8.310 nan 0.000 0.453 91 A N 2.191 125.110 122.820 0.165 0.000 1.948 91 A HA -0.136 4.185 4.320 0.001 0.000 0.220 91 A C 2.269 179.971 177.584 0.196 0.000 1.177 91 A CA 1.412 53.590 52.037 0.235 0.000 0.636 91 A CB -0.615 18.305 19.000 -0.132 0.000 0.815 91 A HN 0.563 nan 8.150 nan 0.000 0.449 92 R N -1.355 119.209 120.500 0.106 0.000 2.075 92 R HA -0.086 4.255 4.340 0.001 0.000 0.232 92 R C 2.111 178.468 176.300 0.094 0.000 1.126 92 R CA 1.374 57.530 56.100 0.094 0.000 0.963 92 R CB -0.791 29.551 30.300 0.071 0.000 0.858 92 R HN 0.500 nan 8.270 nan 0.000 0.435 93 L N 1.010 122.289 121.223 0.092 0.000 2.079 93 L HA -0.134 4.207 4.340 0.001 0.000 0.210 93 L C 2.257 179.164 176.870 0.061 0.000 1.081 93 L CA 1.659 56.541 54.840 0.070 0.000 0.752 93 L CB -0.229 41.873 42.059 0.072 0.000 0.896 93 L HN 0.130 nan 8.230 nan 0.000 0.433 94 M N -1.679 117.974 119.600 0.089 0.000 2.319 94 M HA -0.152 4.328 4.480 0.001 0.000 0.265 94 M C 2.065 178.391 176.300 0.042 0.000 1.068 94 M CA 1.405 56.726 55.300 0.035 0.000 1.118 94 M CB -0.212 32.387 32.600 -0.002 0.000 1.395 94 M HN 0.245 nan 8.290 nan 0.000 0.435 95 I N -0.522 120.109 120.570 0.102 0.000 2.277 95 I HA -0.020 4.151 4.170 0.001 0.000 0.243 95 I C 1.522 177.677 176.117 0.064 0.000 1.094 95 I CA 1.098 62.460 61.300 0.103 0.000 1.393 95 I CB -0.326 37.749 38.000 0.126 0.000 1.078 95 I HN 0.497 nan 8.210 nan 0.000 0.417 96 G N 0.332 109.162 108.800 0.050 0.000 2.395 96 G HA2 -0.101 3.859 3.960 0.001 0.000 0.201 96 G HA3 -0.101 3.859 3.960 0.001 0.000 0.201 96 G C -0.609 174.311 174.900 0.033 0.000 1.206 96 G CA -0.224 44.894 45.100 0.029 0.000 1.210 96 G HN 0.375 nan 8.290 nan 0.000 0.557 97 V N -2.675 117.253 119.914 0.024 0.000 3.074 97 V HA 0.807 4.927 4.120 0.001 0.000 0.314 97 V C 1.533 177.636 176.094 0.015 0.000 1.117 97 V CA 0.707 63.020 62.300 0.021 0.000 1.014 97 V CB 0.851 32.681 31.823 0.011 0.000 1.057 97 V HN 1.403 nan 8.190 nan 0.000 0.438 98 T N 0.915 115.474 114.554 0.008 0.000 2.653 98 T HA -0.275 4.076 4.350 0.001 0.000 0.267 98 T C 0.865 175.545 174.700 -0.033 0.000 1.037 98 T CA 2.657 64.747 62.100 -0.018 0.000 1.159 98 T CB -0.565 68.272 68.868 -0.052 0.000 0.859 98 T HN 0.866 nan 8.240 nan 0.000 0.449 99 N N 1.554 120.235 118.700 -0.031 0.000 2.439 99 N HA 0.157 4.897 4.740 0.001 0.000 0.249 99 N C -2.308 173.191 175.510 -0.018 0.000 1.003 99 N CA -2.017 51.013 53.050 -0.034 0.000 0.942 99 N CB 1.693 40.157 38.487 -0.037 0.000 1.115 99 N HN -0.084 nan 8.380 nan 0.000 0.505 100 P HA -0.158 nan 4.420 nan 0.000 0.219 100 P C 0.966 178.257 177.300 -0.015 0.000 1.146 100 P CA 0.989 64.087 63.100 -0.004 0.000 0.808 100 P CB 0.288 31.994 31.700 0.010 0.000 0.779 101 L N -1.289 119.923 121.223 -0.019 0.000 2.056 101 L HA -0.127 4.213 4.340 0.001 0.000 0.207 101 L C 2.321 179.178 176.870 -0.022 0.000 1.078 101 L CA 1.569 56.396 54.840 -0.022 0.000 0.749 101 L CB -1.107 40.939 42.059 -0.021 0.000 0.901 101 L HN -0.040 nan 8.230 nan 0.000 0.433 102 A N -1.030 121.778 122.820 -0.019 0.000 2.167 102 A HA 0.020 4.340 4.320 0.001 0.000 0.214 102 A C 1.279 178.853 177.584 -0.016 0.000 1.151 102 A CA 0.218 52.245 52.037 -0.016 0.000 0.735 102 A CB -0.238 18.754 19.000 -0.013 0.000 0.802 102 A HN 0.299 nan 8.150 nan 0.000 0.467 103 S N 0.825 116.515 115.700 -0.018 0.000 2.528 103 S HA 0.493 4.963 4.470 0.001 0.000 0.277 103 S C 0.479 175.059 174.600 -0.034 0.000 1.297 103 S CA -0.095 58.094 58.200 -0.019 0.000 1.052 103 S CB 0.938 64.130 63.200 -0.013 0.000 0.917 103 S HN 0.638 nan 8.310 nan 0.000 0.492 104 A N 5.769 128.570 122.820 -0.033 0.000 2.462 104 A HA 0.437 4.757 4.320 0.001 0.000 0.243 104 A C -2.176 175.369 177.584 -0.066 0.000 1.076 104 A CA -1.401 50.611 52.037 -0.043 0.000 0.773 104 A CB -0.361 18.619 19.000 -0.033 0.000 1.010 104 A HN 0.524 nan 8.150 nan 0.000 0.493 105 P HA 0.220 nan 4.420 nan 0.000 0.264 105 P C 0.888 178.126 177.300 -0.102 0.000 1.193 105 P CA 1.441 64.478 63.100 -0.106 0.000 0.763 105 P CB 0.943 32.588 31.700 -0.090 0.000 0.810 106 G N 2.030 110.749 108.800 -0.135 0.000 2.391 106 G HA2 -0.191 3.769 3.960 0.001 0.000 0.204 106 G HA3 -0.191 3.769 3.960 0.001 0.000 0.204 106 G C 0.274 175.106 174.900 -0.113 0.000 1.012 106 G CA 0.226 45.258 45.100 -0.114 0.000 0.651 106 G HN 0.826 nan 8.290 nan 0.000 0.494 107 S N 0.479 116.117 115.700 -0.102 0.000 2.652 107 S HA 0.715 5.186 4.470 0.001 0.000 0.270 107 S C 1.597 176.148 174.600 -0.082 0.000 1.243 107 S CA -0.126 58.032 58.200 -0.071 0.000 0.999 107 S CB 1.615 64.793 63.200 -0.036 0.000 0.973 107 S HN 0.376 nan 8.310 nan 0.000 0.544 108 I N 0.924 121.493 120.570 -0.002 0.000 2.127 108 I HA -0.196 3.975 4.170 0.001 0.000 0.241 108 I C 2.894 179.089 176.117 0.129 0.000 1.075 108 I CA 1.473 62.847 61.300 0.124 0.000 1.334 108 I CB -0.371 37.728 38.000 0.166 0.000 1.040 108 I HN 0.684 nan 8.210 nan 0.000 0.405 109 R N 0.585 121.133 120.500 0.081 0.000 2.148 109 R HA -0.043 4.297 4.340 0.001 0.000 0.223 109 R C 2.357 178.651 176.300 -0.009 0.000 1.088 109 R CA 1.128 57.268 56.100 0.068 0.000 0.985 109 R CB -0.541 29.793 30.300 0.057 0.000 0.880 109 R HN 0.451 nan 8.270 nan 0.000 0.451 110 G N 0.631 109.395 108.800 -0.060 0.000 2.471 110 G HA2 -0.197 3.764 3.960 0.001 0.000 0.219 110 G HA3 -0.197 3.764 3.960 0.001 0.000 0.219 110 G C 0.769 175.557 174.900 -0.186 0.000 1.125 110 G CA 0.672 45.713 45.100 -0.098 0.000 0.775 110 G HN 0.193 nan 8.290 nan 0.000 0.548 111 D N -0.701 119.491 120.400 -0.346 0.000 2.338 111 D HA 0.141 4.782 4.640 0.001 0.000 0.208 111 D C 1.400 177.255 176.300 -0.743 0.000 0.997 111 D CA 0.288 53.887 54.000 -0.667 0.000 0.880 111 D CB 0.129 40.248 40.800 -1.135 0.000 0.980 111 D HN 0.463 nan 8.370 nan 0.000 0.509 112 F N -0.136 119.809 119.950 -0.007 0.000 2.789 112 F HA 0.342 4.869 4.527 0.001 0.000 0.320 112 F C 1.450 177.252 175.800 0.002 0.000 1.079 112 F CA -0.510 57.489 58.000 -0.001 0.000 1.205 112 F CB 0.840 39.843 39.000 0.004 0.000 1.046 112 F HN -0.201 nan 8.300 nan 0.000 0.586 113 G N 0.028 108.908 108.800 0.133 0.000 2.461 113 G HA2 0.517 4.477 3.960 0.001 0.000 0.329 113 G HA3 0.517 4.477 3.960 0.001 0.000 0.329 113 G C 0.026 174.946 174.900 0.033 0.000 1.170 113 G CA -0.220 44.930 45.100 0.083 0.000 0.935 113 G HN -0.098 nan 8.290 nan 0.000 0.492 114 V N -0.686 119.238 119.914 0.018 0.000 3.180 114 V HA 0.197 4.318 4.120 0.001 0.000 0.246 114 V C 0.018 176.100 176.094 -0.020 0.000 1.545 114 V CA 0.353 62.651 62.300 -0.003 0.000 1.138 114 V CB 0.955 32.777 31.823 -0.000 0.000 0.978 114 V HN 0.636 nan 8.190 nan 0.000 0.437 115 D N 0.092 120.474 120.400 -0.030 0.000 2.185 115 D HA 0.332 4.972 4.640 0.001 0.000 0.247 115 D C 0.852 177.110 176.300 -0.071 0.000 1.027 115 D CA -0.041 53.924 54.000 -0.058 0.000 0.861 115 D CB 2.912 43.664 40.800 -0.080 0.000 1.202 115 D HN -0.080 nan 8.370 nan 0.000 0.453 116 V N 3.034 122.893 119.914 -0.091 0.000 2.515 116 V HA -0.065 4.056 4.120 0.001 0.000 0.250 116 V C 2.227 178.233 176.094 -0.148 0.000 1.058 116 V CA 1.949 64.181 62.300 -0.113 0.000 1.064 116 V CB -0.279 31.458 31.823 -0.142 0.000 0.675 116 V HN 0.756 nan 8.190 nan 0.000 0.461 117 G N -0.235 108.456 108.800 -0.181 0.000 2.572 117 G HA2 -0.083 3.877 3.960 0.001 0.000 0.216 117 G HA3 -0.083 3.877 3.960 0.001 0.000 0.216 117 G C 1.076 175.770 174.900 -0.342 0.000 1.133 117 G CA -0.040 44.906 45.100 -0.257 0.000 0.791 117 G HN 0.352 nan 8.290 nan 0.000 0.538 118 R N 1.209 121.576 120.500 -0.222 0.000 3.026 118 R HA 0.121 4.461 4.340 0.001 0.000 0.317 118 R C -0.212 176.091 176.300 0.005 0.000 1.278 118 R CA -0.373 55.646 56.100 -0.135 0.000 1.407 118 R CB 0.112 30.333 30.300 -0.132 0.000 1.368 118 R HN 0.386 nan 8.270 nan 0.000 0.612 119 N N 0.948 119.674 118.700 0.044 0.000 2.455 119 N HA 0.030 4.770 4.740 0.001 0.000 0.258 119 N C 0.792 176.372 175.510 0.115 0.000 1.158 119 N CA -0.378 52.712 53.050 0.068 0.000 0.893 119 N CB -0.170 38.341 38.487 0.040 0.000 1.173 119 N HN 0.254 nan 8.380 nan 0.000 0.503 120 I N -1.616 119.036 120.570 0.136 0.000 4.154 120 I HA -0.374 3.796 4.170 0.001 0.000 0.103 120 I C 0.486 176.676 176.117 0.121 0.000 0.534 120 I CA 1.770 63.148 61.300 0.129 0.000 1.134 120 I CB -0.946 37.129 38.000 0.125 0.000 1.004 120 I HN 0.511 nan 8.210 nan 0.000 0.192 121 I N -0.840 119.807 120.570 0.128 0.000 2.894 121 I HA 0.662 4.833 4.170 0.001 0.000 0.302 121 I C -0.058 176.139 176.117 0.132 0.000 1.188 121 I CA -0.282 61.084 61.300 0.111 0.000 1.014 121 I CB 2.142 40.209 38.000 0.111 0.000 1.242 121 I HN 0.081 nan 8.210 nan 0.000 0.430 122 G N 3.132 112.001 108.800 0.115 0.000 2.524 122 G HA2 0.774 4.734 3.960 0.001 0.000 0.310 122 G HA3 0.774 4.734 3.960 0.001 0.000 0.310 122 G C -1.178 173.783 174.900 0.102 0.000 1.279 122 G CA -0.680 44.527 45.100 0.179 0.000 0.974 122 G HN 0.928 nan 8.290 nan 0.000 0.484 123 G N -0.464 108.424 108.800 0.147 0.000 2.704 123 G HA2 0.524 4.485 3.960 0.001 0.000 0.293 123 G HA3 0.524 4.485 3.960 0.001 0.000 0.293 123 G C -0.411 174.581 174.900 0.153 0.000 1.421 123 G CA -0.446 44.707 45.100 0.089 0.000 0.870 123 G HN 0.753 nan 8.290 nan 0.000 0.492 124 S N 0.112 115.897 115.700 0.143 0.000 2.549 124 S HA 0.169 4.639 4.470 0.001 0.000 0.286 124 S C 0.933 175.583 174.600 0.085 0.000 1.314 124 S CA 0.388 58.664 58.200 0.127 0.000 1.062 124 S CB 1.194 64.459 63.200 0.109 0.000 0.865 124 S HN 0.770 nan 8.310 nan 0.000 0.498 125 D N 0.105 120.556 120.400 0.084 0.000 2.350 125 D HA 0.069 4.710 4.640 0.001 0.000 0.213 125 D C 0.455 176.786 176.300 0.051 0.000 1.031 125 D CA 0.015 54.059 54.000 0.073 0.000 0.861 125 D CB 0.044 40.898 40.800 0.090 0.000 0.926 125 D HN 0.399 nan 8.370 nan 0.000 0.520 126 S N -1.826 113.899 115.700 0.042 0.000 2.565 126 S HA 0.325 4.796 4.470 0.001 0.000 0.269 126 S C 0.569 175.183 174.600 0.023 0.000 1.153 126 S CA -0.591 57.626 58.200 0.029 0.000 0.835 126 S CB 1.479 64.694 63.200 0.026 0.000 1.122 126 S HN -0.196 nan 8.310 nan 0.000 0.462 127 V N 1.713 121.637 119.914 0.016 0.000 2.392 127 V HA -0.175 3.946 4.120 0.001 0.000 0.249 127 V C 2.359 178.461 176.094 0.014 0.000 1.059 127 V CA 2.655 64.961 62.300 0.010 0.000 1.051 127 V CB -1.159 30.668 31.823 0.006 0.000 0.658 127 V HN 0.928 nan 8.190 nan 0.000 0.455 128 E N -0.259 119.949 120.200 0.013 0.000 2.107 128 E HA -0.109 4.242 4.350 0.001 0.000 0.191 128 E C 2.369 178.976 176.600 0.012 0.000 0.982 128 E CA 1.314 57.721 56.400 0.011 0.000 0.809 128 E CB -0.425 29.280 29.700 0.007 0.000 0.756 128 E HN 0.461 nan 8.360 nan 0.000 0.459 129 S N 0.378 116.087 115.700 0.016 0.000 2.406 129 S HA -0.050 4.420 4.470 0.001 0.000 0.228 129 S C 2.015 176.634 174.600 0.032 0.000 1.020 129 S CA 0.767 58.975 58.200 0.014 0.000 0.965 129 S CB -0.229 62.982 63.200 0.018 0.000 0.798 129 S HN 0.400 nan 8.310 nan 0.000 0.488 130 A N 2.969 125.816 122.820 0.046 0.000 1.877 130 A HA -0.143 4.177 4.320 0.001 0.000 0.216 130 A C 1.883 179.508 177.584 0.068 0.000 1.186 130 A CA 1.537 53.618 52.037 0.073 0.000 0.620 130 A CB -0.696 18.331 19.000 0.046 0.000 0.822 130 A HN 0.453 nan 8.150 nan 0.000 0.443 131 N N -0.514 118.211 118.700 0.041 0.000 2.223 131 N HA -0.150 4.591 4.740 0.001 0.000 0.185 131 N C 1.827 177.363 175.510 0.042 0.000 1.016 131 N CA 1.288 54.361 53.050 0.037 0.000 0.863 131 N CB -0.467 38.032 38.487 0.021 0.000 0.983 131 N HN 0.620 nan 8.380 nan 0.000 0.429 132 R N 1.536 122.056 120.500 0.033 0.000 2.055 132 R HA 0.004 4.345 4.340 0.001 0.000 0.226 132 R C 1.474 177.796 176.300 0.038 0.000 1.135 132 R CA 1.041 57.156 56.100 0.025 0.000 0.959 132 R CB -0.028 30.276 30.300 0.006 0.000 0.854 132 R HN 0.210 nan 8.270 nan 0.000 0.431 133 E N 0.520 120.739 120.200 0.031 0.000 2.110 133 E HA -0.151 4.200 4.350 0.001 0.000 0.193 133 E C 2.074 178.676 176.600 0.003 0.000 0.988 133 E CA 1.441 57.843 56.400 0.003 0.000 0.804 133 E CB -0.116 29.538 29.700 -0.076 0.000 0.745 133 E HN 0.392 nan 8.360 nan 0.000 0.458 134 I N 0.922 121.556 120.570 0.106 0.000 2.361 134 I HA -0.252 3.918 4.170 0.001 0.000 0.251 134 I C 2.340 178.621 176.117 0.272 0.000 1.133 134 I CA 0.880 62.336 61.300 0.259 0.000 1.413 134 I CB -0.184 37.920 38.000 0.174 0.000 1.073 134 I HN 0.091 nan 8.210 nan 0.000 0.424 135 A N 0.184 123.098 122.820 0.156 0.000 2.072 135 A HA 0.039 4.360 4.320 0.001 0.000 0.216 135 A C 2.251 179.890 177.584 0.092 0.000 1.156 135 A CA 0.621 52.732 52.037 0.123 0.000 0.701 135 A CB -0.332 18.709 19.000 0.068 0.000 0.816 135 A HN 0.340 nan 8.150 nan 0.000 0.458 136 L N -2.385 118.887 121.223 0.082 0.000 2.044 136 L HA -0.132 4.208 4.340 0.001 0.000 0.205 136 L C 2.283 179.096 176.870 -0.095 0.000 1.075 136 L CA 1.127 55.944 54.840 -0.039 0.000 0.747 136 L CB -0.272 41.742 42.059 -0.075 0.000 0.903 136 L HN 0.650 nan 8.230 nan 0.000 0.435 137 W N -1.501 119.693 121.300 -0.177 0.000 2.812 137 W HA 0.131 4.791 4.660 0.001 0.000 0.263 137 W C 0.225 176.513 176.519 -0.385 0.000 1.284 137 W CA -0.412 56.776 57.345 -0.261 0.000 1.430 137 W CB -0.018 29.281 29.460 -0.268 0.000 1.088 137 W HN -0.185 nan 8.180 nan 0.000 0.623 138 F N 0.700 120.776 119.950 0.211 0.000 2.551 138 F HA 0.399 4.926 4.527 0.001 0.000 0.316 138 F C 0.380 176.223 175.800 0.072 0.000 1.089 138 F CA -1.561 56.520 58.000 0.136 0.000 0.915 138 F CB 1.361 40.440 39.000 0.131 0.000 1.186 138 F HN -0.543 nan 8.300 nan 0.000 0.456 139 K N 3.522 124.057 120.400 0.225 0.000 2.174 139 K HA 0.258 4.579 4.320 0.001 0.000 0.275 139 K C -1.927 174.761 176.600 0.146 0.000 1.015 139 K CA -1.476 54.891 56.287 0.134 0.000 0.933 139 K CB 0.993 33.541 32.500 0.080 0.000 1.025 139 K HN 0.217 nan 8.250 nan 0.000 0.463 140 P HA -0.283 nan 4.420 nan 0.000 0.218 140 P C 0.755 178.089 177.300 0.056 0.000 1.150 140 P CA 1.381 64.520 63.100 0.065 0.000 0.841 140 P CB 0.175 31.900 31.700 0.042 0.000 0.784 141 E N -0.050 120.186 120.200 0.060 0.000 2.427 141 E HA -0.140 4.210 4.350 0.001 0.000 0.196 141 E C 1.097 177.735 176.600 0.064 0.000 1.028 141 E CA 0.945 57.374 56.400 0.049 0.000 0.864 141 E CB -0.624 29.100 29.700 0.040 0.000 0.813 141 E HN 0.407 nan 8.360 nan 0.000 0.514 142 E N 0.675 120.943 120.200 0.113 0.000 2.479 142 E HA 0.211 4.562 4.350 0.001 0.000 0.193 142 E C 0.168 176.826 176.600 0.097 0.000 1.049 142 E CA -0.060 56.438 56.400 0.164 0.000 0.870 142 E CB 0.413 30.316 29.700 0.338 0.000 0.944 142 E HN 0.210 nan 8.360 nan 0.000 0.492 143 L N 1.795 123.034 121.223 0.027 0.000 2.322 143 L HA 0.362 4.702 4.340 0.001 0.000 0.281 143 L C -0.088 176.747 176.870 -0.058 0.000 1.014 143 L CA -0.808 53.986 54.840 -0.075 0.000 0.815 143 L CB 1.714 43.722 42.059 -0.086 0.000 1.247 143 L HN -0.038 nan 8.230 nan 0.000 0.421 144 L N 2.467 123.638 121.223 -0.088 0.000 2.455 144 L HA 0.044 4.384 4.340 0.001 0.000 0.272 144 L C 1.459 178.299 176.870 -0.049 0.000 1.174 144 L CA 0.084 54.887 54.840 -0.061 0.000 0.869 144 L CB 1.169 43.185 42.059 -0.071 0.000 1.130 144 L HN 0.844 nan 8.230 nan 0.000 0.474 145 T N -0.644 113.892 114.554 -0.029 0.000 2.837 145 T HA 0.042 4.393 4.350 0.001 0.000 0.248 145 T C 0.648 175.336 174.700 -0.020 0.000 1.033 145 T CA -0.007 62.080 62.100 -0.022 0.000 1.150 145 T CB 0.178 69.038 68.868 -0.013 0.000 0.865 145 T HN 0.382 nan 8.240 nan 0.000 0.425 146 E N 2.142 122.334 120.200 -0.015 0.000 2.081 146 E HA 0.544 4.895 4.350 0.001 0.000 0.281 146 E C -0.907 175.688 176.600 -0.008 0.000 0.986 146 E CA -0.324 56.070 56.400 -0.010 0.000 0.796 146 E CB 1.764 31.461 29.700 -0.006 0.000 1.085 146 E HN 0.270 nan 8.360 nan 0.000 0.398 147 V N 3.138 123.049 119.914 -0.005 0.000 2.713 147 V HA 0.375 4.495 4.120 0.001 0.000 0.307 147 V C 0.040 176.148 176.094 0.023 0.000 1.052 147 V CA -0.722 61.582 62.300 0.006 0.000 0.967 147 V CB 1.621 33.448 31.823 0.007 0.000 1.019 147 V HN 0.469 nan 8.190 nan 0.000 0.459 148 K N 3.803 124.226 120.400 0.038 0.000 2.814 148 K HA 0.420 4.741 4.320 0.001 0.000 0.205 148 K C -2.423 174.224 176.600 0.079 0.000 1.093 148 K CA -0.932 55.387 56.287 0.054 0.000 1.035 148 K CB 0.949 33.471 32.500 0.036 0.000 1.220 148 K HN 0.542 nan 8.250 nan 0.000 0.576 149 P HA 0.065 nan 4.420 nan 0.000 0.277 149 P C -0.557 176.804 177.300 0.101 0.000 1.276 149 P CA -0.607 62.581 63.100 0.146 0.000 0.788 149 P CB 0.604 32.469 31.700 0.276 0.000 1.114 150 N N 1.440 120.174 118.700 0.056 0.000 2.411 150 N HA -0.025 4.716 4.740 0.001 0.000 0.261 150 N C -1.253 174.275 175.510 0.030 0.000 1.248 150 N CA -0.881 52.182 53.050 0.022 0.000 0.885 150 N CB 0.646 39.123 38.487 -0.015 0.000 1.062 150 N HN 0.205 nan 8.380 nan 0.000 0.471 151 P HA -0.077 nan 4.420 nan 0.000 0.228 151 P C 0.057 177.372 177.300 0.025 0.000 1.151 151 P CA 0.957 64.088 63.100 0.053 0.000 0.770 151 P CB 0.268 31.993 31.700 0.040 0.000 0.786 152 N N -0.483 118.208 118.700 -0.014 0.000 2.383 152 N HA 0.108 4.849 4.740 0.001 0.000 0.192 152 N C 1.536 176.986 175.510 -0.101 0.000 1.141 152 N CA 0.234 53.259 53.050 -0.041 0.000 0.851 152 N CB 0.173 38.636 38.487 -0.041 0.000 0.976 152 N HN 0.301 nan 8.380 nan 0.000 0.465 153 L N -0.710 120.417 121.223 -0.159 0.000 2.253 153 L HA 0.123 4.463 4.340 0.001 0.000 0.205 153 L C -0.179 176.365 176.870 -0.543 0.000 1.078 153 L CA 0.703 55.294 54.840 -0.416 0.000 0.805 153 L CB 0.091 41.787 42.059 -0.606 0.000 0.963 153 L HN 0.006 nan 8.230 nan 0.000 0.459 154 Y N -0.533 119.770 120.300 0.006 0.000 2.485 154 Y HA 0.377 4.928 4.550 0.001 0.000 0.345 154 Y C 0.203 176.109 175.900 0.009 0.000 0.998 154 Y CA -1.321 56.786 58.100 0.012 0.000 1.059 154 Y CB 1.365 39.840 38.460 0.024 0.000 1.234 154 Y HN -0.118 nan 8.280 nan 0.000 0.461 155 E N 0.000 120.316 120.200 0.193 0.000 2.725 155 E HA 0.000 4.351 4.350 0.001 0.000 0.291 155 E CA 0.000 56.463 56.400 0.106 0.000 0.976 155 E CB 0.000 29.746 29.700 0.077 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440