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 2ov7_1_B DATA FIRST_RESID 5 DATA SEQUENCE KRYRALLEKV DPNKIYTIDE AAHLVKELAT AKFDETVEVH AKLGIDPRRS DATA SEQUENCE DQNVRGTVSL PHGXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXGRIEFR NDKTGAIHAP VGKASFPPEK LADNIRAFIR ALEAHKPEGA DATA SEQUENCE KGTFLRSVYV TTTMGPSVRI NPHS 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.660 176.600 0.101 0.000 0.988 5 K CA 0.000 56.329 56.287 0.069 0.000 0.838 5 K CB 0.000 32.531 32.500 0.051 0.000 1.064 6 R N 2.415 122.964 120.500 0.083 0.000 2.425 6 R HA -0.113 4.229 4.340 0.003 0.000 0.206 6 R C 1.417 177.764 176.300 0.079 0.000 1.117 6 R CA 1.009 57.147 56.100 0.063 0.000 1.098 6 R CB -1.067 29.256 30.300 0.039 0.000 0.843 6 R HN 0.484 nan 8.270 nan 0.000 0.480 7 Y N 1.929 122.228 120.300 -0.001 0.000 2.109 7 Y HA -0.102 4.449 4.550 0.002 0.000 0.281 7 Y C 2.035 177.932 175.900 -0.005 0.000 1.113 7 Y CA 1.751 59.849 58.100 -0.004 0.000 1.098 7 Y CB 0.066 38.523 38.460 -0.003 0.000 0.996 7 Y HN 0.004 nan 8.280 nan 0.000 0.485 8 R N -0.038 120.618 120.500 0.260 0.000 2.200 8 R HA 0.147 4.488 4.340 0.003 0.000 0.208 8 R C 2.191 178.528 176.300 0.062 0.000 1.033 8 R CA 0.825 57.011 56.100 0.145 0.000 1.000 8 R CB -0.618 29.776 30.300 0.157 0.000 0.906 8 R HN 0.426 nan 8.270 nan 0.000 0.462 9 A N 0.502 123.356 122.820 0.058 0.000 1.930 9 A HA -0.111 4.211 4.320 0.003 0.000 0.217 9 A C 1.891 179.481 177.584 0.009 0.000 1.175 9 A CA 1.090 53.147 52.037 0.032 0.000 0.627 9 A CB -0.393 18.627 19.000 0.033 0.000 0.815 9 A HN 0.250 nan 8.150 nan 0.000 0.443 10 L N -1.237 119.980 121.223 -0.009 0.000 2.291 10 L HA 0.078 4.419 4.340 0.003 0.000 0.214 10 L C 1.979 178.823 176.870 -0.043 0.000 1.120 10 L CA 1.031 55.851 54.840 -0.034 0.000 0.799 10 L CB -0.274 41.750 42.059 -0.058 0.000 0.925 10 L HN 0.330 nan 8.230 nan 0.000 0.446 11 L N -0.940 120.259 121.223 -0.041 0.000 2.395 11 L HA -0.053 4.288 4.340 0.003 0.000 0.218 11 L C 2.172 179.042 176.870 -0.000 0.000 1.130 11 L CA 1.246 56.065 54.840 -0.035 0.000 0.826 11 L CB -0.368 41.669 42.059 -0.037 0.000 0.941 11 L HN 0.318 nan 8.230 nan 0.000 0.451 12 E N -0.846 119.359 120.200 0.008 0.000 2.107 12 E HA -0.204 4.147 4.350 0.003 0.000 0.191 12 E C 1.823 178.439 176.600 0.026 0.000 0.982 12 E CA 0.772 57.185 56.400 0.021 0.000 0.809 12 E CB 0.078 29.791 29.700 0.021 0.000 0.756 12 E HN 0.272 nan 8.360 nan 0.000 0.459 13 K N 0.343 120.751 120.400 0.013 0.000 2.211 13 K HA -0.016 4.305 4.320 0.003 0.000 0.203 13 K C 0.272 176.893 176.600 0.034 0.000 1.050 13 K CA 0.405 56.701 56.287 0.016 0.000 0.945 13 K CB 0.164 32.658 32.500 -0.010 0.000 0.732 13 K HN -0.084 nan 8.250 nan 0.000 0.451 14 V N 2.119 122.052 119.914 0.031 0.000 2.432 14 V HA 0.061 4.183 4.120 0.003 0.000 0.275 14 V C -0.153 176.033 176.094 0.154 0.000 1.043 14 V CA -1.084 61.261 62.300 0.075 0.000 0.925 14 V CB 1.352 33.189 31.823 0.024 0.000 0.985 14 V HN 0.139 nan 8.190 nan 0.000 0.466 15 D N 7.450 128.027 120.400 0.296 0.000 2.325 15 D HA 0.194 4.835 4.640 0.003 0.000 0.251 15 D C -1.211 175.182 176.300 0.155 0.000 1.196 15 D CA -1.723 52.384 54.000 0.178 0.000 0.866 15 D CB 2.091 42.947 40.800 0.093 0.000 1.101 15 D HN 0.280 nan 8.370 nan 0.000 0.476 16 P HA -0.092 nan 4.420 nan 0.000 0.219 16 P C 0.394 177.732 177.300 0.062 0.000 1.150 16 P CA 0.668 63.817 63.100 0.082 0.000 0.814 16 P CB 0.169 31.902 31.700 0.056 0.000 0.787 17 N N 0.278 118.996 118.700 0.029 0.000 2.714 17 N HA 0.117 4.858 4.740 0.003 0.000 0.298 17 N C -0.125 175.360 175.510 -0.040 0.000 1.298 17 N CA -0.057 52.994 53.050 0.003 0.000 1.007 17 N CB 0.432 38.917 38.487 -0.002 0.000 1.318 17 N HN 0.209 nan 8.380 nan 0.000 0.516 18 K N 0.747 121.113 120.400 -0.057 0.000 2.523 18 K HA 0.372 4.693 4.320 0.003 0.000 0.257 18 K C -1.621 174.894 176.600 -0.141 0.000 0.932 18 K CA -0.708 55.471 56.287 -0.179 0.000 0.812 18 K CB 1.518 33.772 32.500 -0.410 0.000 1.326 18 K HN -0.060 nan 8.250 nan 0.000 0.433 19 I N 4.712 125.194 120.570 -0.147 0.000 2.361 19 I HA 0.236 4.407 4.170 0.003 0.000 0.282 19 I C -0.659 175.419 176.117 -0.066 0.000 1.075 19 I CA -0.332 60.930 61.300 -0.064 0.000 1.205 19 I CB 0.024 37.989 38.000 -0.057 0.000 1.406 19 I HN 0.449 nan 8.210 nan 0.000 0.481 20 Y N 3.201 123.490 120.300 -0.019 0.000 2.511 20 Y HA 0.204 4.755 4.550 0.002 0.000 0.347 20 Y C 1.705 177.599 175.900 -0.010 0.000 1.257 20 Y CA -0.018 58.078 58.100 -0.007 0.000 1.469 20 Y CB 0.412 38.874 38.460 0.004 0.000 1.353 20 Y HN 0.583 nan 8.280 nan 0.000 0.617 21 T N -1.551 113.105 114.554 0.171 0.000 2.816 21 T HA 0.244 4.595 4.350 0.003 0.000 0.282 21 T C 1.204 175.964 174.700 0.100 0.000 0.993 21 T CA -0.566 61.594 62.100 0.100 0.000 0.994 21 T CB 0.532 69.447 68.868 0.078 0.000 1.025 21 T HN 0.590 nan 8.240 nan 0.000 0.529 22 I N 0.453 121.062 120.570 0.065 0.000 2.208 22 I HA -0.157 4.014 4.170 0.003 0.000 0.245 22 I C 2.110 178.269 176.117 0.069 0.000 1.097 22 I CA 1.442 62.773 61.300 0.053 0.000 1.363 22 I CB -0.338 37.684 38.000 0.038 0.000 1.051 22 I HN 0.667 nan 8.210 nan 0.000 0.413 23 D N 0.544 120.999 120.400 0.091 0.000 2.149 23 D HA -0.132 4.509 4.640 0.003 0.000 0.201 23 D C 2.089 178.517 176.300 0.214 0.000 0.972 23 D CA 1.006 55.089 54.000 0.138 0.000 0.835 23 D CB -0.160 40.716 40.800 0.127 0.000 0.966 23 D HN 0.416 nan 8.370 nan 0.000 0.476 24 E N 0.728 121.020 120.200 0.153 0.000 2.110 24 E HA -0.101 4.250 4.350 0.003 0.000 0.193 24 E C 2.043 178.700 176.600 0.095 0.000 0.988 24 E CA 0.873 57.363 56.400 0.149 0.000 0.804 24 E CB 0.027 29.857 29.700 0.216 0.000 0.745 24 E HN 0.161 nan 8.360 nan 0.000 0.458 25 A N 1.351 124.203 122.820 0.053 0.000 1.968 25 A HA -0.009 4.313 4.320 0.003 0.000 0.217 25 A C 2.365 179.931 177.584 -0.030 0.000 1.169 25 A CA 1.308 53.315 52.037 -0.049 0.000 0.638 25 A CB -0.423 18.564 19.000 -0.022 0.000 0.812 25 A HN 0.275 nan 8.150 nan 0.000 0.446 26 A N -0.750 122.078 122.820 0.013 0.000 1.978 26 A HA -0.164 4.157 4.320 0.003 0.000 0.220 26 A C 1.904 179.411 177.584 -0.129 0.000 1.170 26 A CA 1.992 53.993 52.037 -0.061 0.000 0.636 26 A CB -0.705 18.248 19.000 -0.077 0.000 0.810 26 A HN 0.686 nan 8.150 nan 0.000 0.448 27 H N -1.974 117.069 119.070 -0.043 0.000 2.431 27 H HA 0.131 4.689 4.556 0.002 0.000 0.295 27 H C 1.793 177.078 175.328 -0.071 0.000 1.038 27 H CA 1.056 57.078 56.048 -0.043 0.000 1.360 27 H CB -0.065 29.682 29.762 -0.026 0.000 1.433 27 H HN 0.370 nan 8.280 nan 0.000 0.536 28 L N 0.308 121.537 121.223 0.010 0.000 2.093 28 L HA -0.096 4.246 4.340 0.003 0.000 0.208 28 L C 1.904 178.710 176.870 -0.107 0.000 1.085 28 L CA 1.049 55.827 54.840 -0.103 0.000 0.755 28 L CB -0.383 41.501 42.059 -0.292 0.000 0.904 28 L HN 0.093 nan 8.230 nan 0.000 0.435 29 V N -0.372 119.481 119.914 -0.101 0.000 2.407 29 V HA -0.294 3.827 4.120 0.003 0.000 0.248 29 V C 2.512 178.554 176.094 -0.086 0.000 1.055 29 V CA 1.873 64.114 62.300 -0.098 0.000 1.049 29 V CB -0.608 31.159 31.823 -0.093 0.000 0.662 29 V HN 0.470 nan 8.190 nan 0.000 0.455 30 K N -0.213 120.143 120.400 -0.073 0.000 2.097 30 K HA -0.149 4.173 4.320 0.003 0.000 0.205 30 K C 2.030 178.599 176.600 -0.051 0.000 1.050 30 K CA 1.387 57.636 56.287 -0.064 0.000 0.938 30 K CB -0.143 32.321 32.500 -0.061 0.000 0.718 30 K HN 0.554 nan 8.250 nan 0.000 0.442 31 E N 0.761 120.936 120.200 -0.041 0.000 2.274 31 E HA -0.086 4.266 4.350 0.003 0.000 0.194 31 E C 1.543 178.114 176.600 -0.047 0.000 0.996 31 E CA 0.576 56.956 56.400 -0.034 0.000 0.840 31 E CB 0.063 29.749 29.700 -0.023 0.000 0.772 31 E HN 0.245 nan 8.360 nan 0.000 0.491 32 L N 0.524 121.708 121.223 -0.066 0.000 2.591 32 L HA 0.128 4.470 4.340 0.003 0.000 0.228 32 L C 0.968 177.791 176.870 -0.078 0.000 1.133 32 L CA -0.482 54.314 54.840 -0.073 0.000 0.880 32 L CB 0.077 42.082 42.059 -0.090 0.000 1.033 32 L HN -0.039 nan 8.230 nan 0.000 0.450 33 A N 0.047 122.819 122.820 -0.080 0.000 2.785 33 A HA 0.112 4.434 4.320 0.003 0.000 0.294 33 A C 1.380 178.922 177.584 -0.070 0.000 1.597 33 A CA 0.345 52.323 52.037 -0.097 0.000 1.283 33 A CB -0.172 18.764 19.000 -0.106 0.000 1.088 33 A HN 0.200 nan 8.150 nan 0.000 0.568 34 T N 1.429 115.949 114.554 -0.058 0.000 3.035 34 T HA 0.285 4.636 4.350 0.003 0.000 0.259 34 T C 1.056 175.756 174.700 0.001 0.000 1.078 34 T CA 1.019 63.104 62.100 -0.024 0.000 1.132 34 T CB -0.348 68.510 68.868 -0.016 0.000 0.900 34 T HN 0.835 nan 8.240 nan 0.000 0.480 35 A N 1.223 124.044 122.820 0.001 0.000 2.407 35 A HA 0.375 4.697 4.320 0.003 0.000 0.248 35 A C 0.613 178.248 177.584 0.086 0.000 1.082 35 A CA -0.283 51.809 52.037 0.092 0.000 0.785 35 A CB 0.213 19.333 19.000 0.201 0.000 1.020 35 A HN 0.482 nan 8.150 nan 0.000 0.489 36 K N 0.965 121.466 120.400 0.169 0.000 2.790 36 K HA 0.203 4.525 4.320 0.003 0.000 0.229 36 K C -0.770 175.965 176.600 0.224 0.000 1.040 36 K CA 0.172 56.540 56.287 0.136 0.000 1.211 36 K CB -0.656 31.905 32.500 0.100 0.000 1.002 36 K HN 0.608 nan 8.250 nan 0.000 0.479 37 F N -2.652 117.297 119.950 -0.002 0.000 2.715 37 F HA 0.361 4.889 4.527 0.002 0.000 0.318 37 F C -1.059 174.742 175.800 0.002 0.000 1.141 37 F CA -2.060 55.940 58.000 0.000 0.000 0.950 37 F CB 0.692 39.692 39.000 -0.001 0.000 1.374 37 F HN -0.253 nan 8.300 nan 0.000 0.477 38 D N 1.737 122.052 120.400 -0.141 0.000 2.342 38 D HA 0.143 4.785 4.640 0.003 0.000 0.260 38 D C -0.733 175.254 176.300 -0.521 0.000 1.278 38 D CA 0.416 54.276 54.000 -0.235 0.000 0.910 38 D CB 0.307 41.105 40.800 -0.002 0.000 1.079 38 D HN 0.581 nan 8.370 nan 0.000 0.496 39 E N 2.130 121.995 120.200 -0.558 0.000 2.249 39 E HA 0.225 4.577 4.350 0.003 0.000 0.280 39 E C -0.241 176.232 176.600 -0.211 0.000 1.016 39 E CA -0.522 55.595 56.400 -0.473 0.000 0.830 39 E CB 1.091 30.535 29.700 -0.428 0.000 1.081 39 E HN 0.368 nan 8.360 nan 0.000 0.395 40 T N 2.316 116.792 114.554 -0.130 0.000 2.761 40 T HA 0.151 4.502 4.350 0.003 0.000 0.296 40 T C 0.033 174.668 174.700 -0.108 0.000 0.934 40 T CA -0.532 61.510 62.100 -0.096 0.000 1.091 40 T CB 0.464 69.303 68.868 -0.048 0.000 0.896 40 T HN 0.111 nan 8.240 nan 0.000 0.515 41 V N 5.587 125.416 119.914 -0.141 0.000 2.461 41 V HA 0.349 4.470 4.120 0.003 0.000 0.275 41 V C 0.404 176.420 176.094 -0.130 0.000 1.047 41 V CA -0.426 61.794 62.300 -0.133 0.000 0.955 41 V CB 0.352 32.078 31.823 -0.160 0.000 0.988 41 V HN 0.957 nan 8.190 nan 0.000 0.471 42 E N 3.831 123.991 120.200 -0.066 0.000 2.393 42 E HA 0.752 5.104 4.350 0.003 0.000 0.273 42 E C -1.820 174.810 176.600 0.050 0.000 0.918 42 E CA -1.006 55.360 56.400 -0.056 0.000 0.773 42 E CB 2.382 32.081 29.700 -0.001 0.000 1.275 42 E HN 0.239 nan 8.360 nan 0.000 0.451 43 V N 1.834 121.715 119.914 -0.055 0.000 2.427 43 V HA 0.254 4.376 4.120 0.003 0.000 0.286 43 V C -0.527 175.658 176.094 0.152 0.000 1.034 43 V CA -0.559 61.790 62.300 0.082 0.000 0.893 43 V CB 1.107 32.974 31.823 0.074 0.000 0.982 43 V HN 0.631 nan 8.190 nan 0.000 0.452 44 H N 3.738 122.868 119.070 0.100 0.000 2.685 44 H HA 0.693 5.250 4.556 0.002 0.000 0.307 44 H C -0.200 175.192 175.328 0.107 0.000 1.017 44 H CA -0.291 55.820 56.048 0.104 0.000 1.237 44 H CB 1.883 31.749 29.762 0.174 0.000 1.409 44 H HN 0.759 nan 8.280 nan 0.000 0.488 45 A N 3.775 126.626 122.820 0.052 0.000 2.371 45 A HA 0.407 4.729 4.320 0.003 0.000 0.311 45 A C -0.591 176.934 177.584 -0.097 0.000 1.068 45 A CA -0.875 51.160 52.037 -0.004 0.000 0.744 45 A CB 1.772 20.734 19.000 -0.064 0.000 1.239 45 A HN 0.645 nan 8.150 nan 0.000 0.435 46 K N 2.355 122.710 120.400 -0.074 0.000 2.240 46 K HA 0.580 4.901 4.320 0.003 0.000 0.271 46 K C -1.286 175.190 176.600 -0.208 0.000 1.018 46 K CA -0.509 55.713 56.287 -0.109 0.000 0.874 46 K CB 0.502 32.983 32.500 -0.032 0.000 1.098 46 K HN 0.556 nan 8.250 nan 0.000 0.458 47 L N 2.225 123.277 121.223 -0.286 0.000 2.375 47 L HA 0.375 4.717 4.340 0.003 0.000 0.268 47 L C 1.214 177.878 176.870 -0.343 0.000 1.058 47 L CA -0.092 54.439 54.840 -0.514 0.000 0.803 47 L CB 1.450 43.109 42.059 -0.667 0.000 1.212 47 L HN 0.805 nan 8.230 nan 0.000 0.451 48 G N 2.528 111.098 108.800 -0.383 0.000 3.581 48 G HA2 0.388 4.349 3.960 0.003 0.000 0.255 48 G HA3 0.388 4.349 3.960 0.003 0.000 0.255 48 G C 0.061 174.966 174.900 0.008 0.000 1.121 48 G CA 0.008 45.048 45.100 -0.100 0.000 1.739 48 G HN 0.368 nan 8.290 nan 0.000 0.646 49 I N -2.768 117.790 120.570 -0.020 0.000 2.982 49 I HA 0.671 4.842 4.170 0.003 0.000 0.312 49 I C -1.642 174.489 176.117 0.024 0.000 1.041 49 I CA -1.773 59.553 61.300 0.044 0.000 1.053 49 I CB 2.180 40.219 38.000 0.066 0.000 1.248 49 I HN -0.098 nan 8.210 nan 0.000 0.471 50 D N 4.152 124.574 120.400 0.036 0.000 2.460 50 D HA 0.455 5.096 4.640 0.003 0.000 0.232 50 D C -1.852 174.464 176.300 0.025 0.000 1.079 50 D CA -2.331 51.685 54.000 0.026 0.000 0.864 50 D CB 1.567 42.384 40.800 0.028 0.000 1.048 50 D HN 0.251 nan 8.370 nan 0.000 0.523 51 P HA -0.166 nan 4.420 nan 0.000 0.218 51 P C 1.163 178.475 177.300 0.021 0.000 1.146 51 P CA 0.828 63.940 63.100 0.020 0.000 0.813 51 P CB 0.501 32.211 31.700 0.017 0.000 0.778 52 R N -0.352 120.160 120.500 0.019 0.000 2.081 52 R HA -0.039 4.303 4.340 0.003 0.000 0.235 52 R C 1.776 178.088 176.300 0.020 0.000 1.131 52 R CA 0.681 56.792 56.100 0.018 0.000 0.960 52 R CB -0.576 29.734 30.300 0.016 0.000 0.856 52 R HN 0.099 nan 8.270 nan 0.000 0.436 53 R N 0.848 121.362 120.500 0.023 0.000 2.288 53 R HA 0.059 4.401 4.340 0.003 0.000 0.330 53 R C 0.012 176.329 176.300 0.028 0.000 1.069 53 R CA 0.087 56.201 56.100 0.024 0.000 0.941 53 R CB 0.630 30.947 30.300 0.028 0.000 0.998 53 R HN 0.127 nan 8.270 nan 0.000 0.452 54 S N 2.498 118.213 115.700 0.024 0.000 2.436 54 S HA -0.106 4.365 4.470 0.003 0.000 0.228 54 S C 0.234 174.852 174.600 0.029 0.000 1.014 54 S CA 0.924 59.139 58.200 0.026 0.000 0.950 54 S CB 0.014 63.226 63.200 0.020 0.000 0.784 54 S HN 0.806 nan 8.310 nan 0.000 0.504 55 D N 0.896 121.312 120.400 0.028 0.000 3.085 55 D HA 0.146 4.787 4.640 0.003 0.000 0.243 55 D C 0.383 176.706 176.300 0.037 0.000 1.232 55 D CA -0.060 53.957 54.000 0.029 0.000 0.913 55 D CB -0.095 40.718 40.800 0.021 0.000 1.108 55 D HN 0.350 nan 8.370 nan 0.000 0.468 56 Q N -0.128 119.702 119.800 0.050 0.000 1.793 56 Q HA 0.057 4.399 4.340 0.003 0.000 0.186 56 Q C -0.516 175.538 176.000 0.090 0.000 0.714 56 Q CA -0.389 55.455 55.803 0.068 0.000 0.808 56 Q CB 0.211 28.988 28.738 0.065 0.000 1.211 56 Q HN 0.251 nan 8.270 nan 0.000 0.402 57 N N 0.542 119.286 118.700 0.073 0.000 2.395 57 N HA 0.067 4.808 4.740 0.003 0.000 0.246 57 N C -0.889 174.682 175.510 0.102 0.000 1.246 57 N CA 0.098 53.193 53.050 0.075 0.000 0.879 57 N CB 1.090 39.608 38.487 0.051 0.000 1.098 57 N HN -0.091 nan 8.380 nan 0.000 0.444 58 V N 2.786 122.760 119.914 0.101 0.000 2.383 58 V HA 0.358 4.480 4.120 0.003 0.000 0.275 58 V C 0.357 176.464 176.094 0.022 0.000 1.036 58 V CA -0.174 62.187 62.300 0.101 0.000 0.889 58 V CB 0.587 32.476 31.823 0.109 0.000 0.985 58 V HN 0.641 nan 8.190 nan 0.000 0.459 59 R N 3.436 123.924 120.500 -0.021 0.000 2.522 59 R HA 0.713 5.055 4.340 0.003 0.000 0.283 59 R C -0.635 175.550 176.300 -0.192 0.000 1.074 59 R CA 0.027 56.056 56.100 -0.117 0.000 0.925 59 R CB 2.032 32.310 30.300 -0.037 0.000 1.205 59 R HN 0.934 nan 8.270 nan 0.000 0.436 60 G N 0.610 109.107 108.800 -0.505 0.000 2.355 60 G HA2 0.224 4.186 3.960 0.003 0.000 0.296 60 G HA3 0.224 4.186 3.960 0.003 0.000 0.296 60 G C -1.773 172.635 174.900 -0.821 0.000 1.507 60 G CA -0.320 44.509 45.100 -0.452 0.000 0.823 60 G HN 0.421 nan 8.290 nan 0.000 0.569 61 T N -1.071 113.264 114.554 -0.364 0.000 2.856 61 T HA 0.717 5.068 4.350 0.003 0.000 0.283 61 T C -1.066 173.641 174.700 0.012 0.000 1.008 61 T CA -0.485 61.491 62.100 -0.205 0.000 0.997 61 T CB 1.560 70.376 68.868 -0.086 0.000 0.992 61 T HN 1.481 nan 8.240 nan 0.000 0.454 62 V N 3.674 123.698 119.914 0.182 0.000 2.876 62 V HA 0.703 4.824 4.120 0.003 0.000 0.312 62 V C -0.634 175.563 176.094 0.171 0.000 1.085 62 V CA -0.568 61.862 62.300 0.217 0.000 0.945 62 V CB 2.710 34.740 31.823 0.345 0.000 1.017 62 V HN 0.994 nan 8.190 nan 0.000 0.428 63 S N 6.721 122.491 115.700 0.117 0.000 2.410 63 S HA 0.562 5.033 4.470 0.003 0.000 0.304 63 S C -0.311 174.338 174.600 0.082 0.000 1.095 63 S CA -0.376 57.875 58.200 0.085 0.000 1.089 63 S CB 0.498 63.731 63.200 0.055 0.000 0.968 63 S HN 0.581 nan 8.310 nan 0.000 0.480 64 L N 5.366 126.638 121.223 0.082 0.000 2.456 64 L HA 0.181 4.522 4.340 0.003 0.000 0.272 64 L C -0.902 175.991 176.870 0.038 0.000 1.189 64 L CA -1.592 53.293 54.840 0.076 0.000 0.846 64 L CB 0.247 42.348 42.059 0.069 0.000 1.111 64 L HN 0.395 nan 8.230 nan 0.000 0.475 65 P HA -0.168 nan 4.420 nan 0.000 0.217 65 P C 0.036 177.127 177.300 -0.350 0.000 1.148 65 P CA 1.555 64.558 63.100 -0.162 0.000 0.828 65 P CB 0.111 31.714 31.700 -0.162 0.000 0.783 66 H N -0.454 118.683 119.070 0.113 0.000 2.589 66 H HA 0.520 5.077 4.556 0.002 0.000 0.335 66 H C 1.006 176.454 175.328 0.200 0.000 1.019 66 H CA 0.105 56.270 56.048 0.195 0.000 1.213 66 H CB 1.760 31.715 29.762 0.321 0.000 1.472 66 H HN 0.181 nan 8.280 nan 0.000 0.508 160 R N 0.563 121.093 120.500 0.050 0.000 2.522 160 R HA 0.411 4.752 4.340 0.003 0.000 0.284 160 R C -0.272 176.065 176.300 0.062 0.000 1.032 160 R CA 0.170 56.304 56.100 0.057 0.000 1.049 160 R CB -0.255 30.071 30.300 0.043 0.000 0.956 160 R HN 0.595 nan 8.270 nan 0.000 0.422 161 I N 1.268 121.897 120.570 0.098 0.000 2.499 161 I HA 0.370 4.541 4.170 0.003 0.000 0.288 161 I C -0.790 175.436 176.117 0.181 0.000 1.048 161 I CA -0.967 60.405 61.300 0.119 0.000 1.062 161 I CB 2.172 40.232 38.000 0.101 0.000 1.238 161 I HN 0.622 nan 8.210 nan 0.000 0.426 162 E N 6.429 126.698 120.200 0.116 0.000 2.197 162 E HA 0.649 5.001 4.350 0.003 0.000 0.281 162 E C -1.387 175.301 176.600 0.146 0.000 0.995 162 E CA -0.581 55.848 56.400 0.049 0.000 0.808 162 E CB 1.583 31.284 29.700 0.002 0.000 1.093 162 E HN 0.651 nan 8.360 nan 0.000 0.394 163 F N 0.171 120.143 119.950 0.037 0.000 2.645 163 F HA 0.747 5.276 4.527 0.002 0.000 0.310 163 F C -1.011 174.798 175.800 0.016 0.000 1.102 163 F CA -1.189 56.836 58.000 0.041 0.000 0.952 163 F CB 1.679 40.747 39.000 0.113 0.000 1.326 163 F HN 0.714 nan 8.300 nan 0.000 0.456 164 R N 0.829 121.475 120.500 0.243 0.000 2.728 164 R HA 0.455 4.797 4.340 0.003 0.000 0.274 164 R C -2.094 174.281 176.300 0.125 0.000 1.032 164 R CA -1.056 55.125 56.100 0.134 0.000 0.866 164 R CB 1.074 31.389 30.300 0.025 0.000 1.263 164 R HN 0.810 nan 8.270 nan 0.000 0.475 165 N N 1.108 119.855 118.700 0.078 0.000 2.498 165 N HA 0.215 4.956 4.740 0.003 0.000 0.287 165 N C -1.073 174.464 175.510 0.045 0.000 1.097 165 N CA -0.290 52.785 53.050 0.043 0.000 0.973 165 N CB 1.066 39.559 38.487 0.010 0.000 1.153 165 N HN 0.559 nan 8.380 nan 0.000 0.472 166 D N 0.362 120.794 120.400 0.052 0.000 2.403 166 D HA 0.182 4.823 4.640 0.003 0.000 0.278 166 D C 1.060 177.382 176.300 0.036 0.000 1.230 166 D CA -0.209 53.821 54.000 0.050 0.000 1.062 166 D CB 0.476 41.317 40.800 0.067 0.000 1.119 166 D HN 0.380 nan 8.370 nan 0.000 0.557 167 K N -0.059 120.362 120.400 0.034 0.000 2.555 167 K HA -0.018 4.304 4.320 0.003 0.000 0.193 167 K C 1.456 178.071 176.600 0.025 0.000 1.032 167 K CA 0.495 56.798 56.287 0.027 0.000 1.004 167 K CB -0.454 32.061 32.500 0.024 0.000 0.804 167 K HN 0.551 nan 8.250 nan 0.000 0.496 168 T N -4.251 110.321 114.554 0.030 0.000 3.021 168 T HA 0.164 4.516 4.350 0.003 0.000 0.245 168 T C 1.371 176.077 174.700 0.010 0.000 1.028 168 T CA 0.853 62.969 62.100 0.027 0.000 1.139 168 T CB 0.366 69.261 68.868 0.044 0.000 0.884 168 T HN 0.208 nan 8.240 nan 0.000 0.457 169 G N 1.060 109.860 108.800 0.001 0.000 2.148 169 G HA2 0.242 4.204 3.960 0.003 0.000 0.157 169 G HA3 0.242 4.204 3.960 0.003 0.000 0.157 169 G C 0.029 174.886 174.900 -0.071 0.000 1.012 169 G CA -0.208 44.874 45.100 -0.030 0.000 0.677 169 G HN 1.112 nan 8.290 nan 0.000 0.506 170 A N 0.034 122.813 122.820 -0.069 0.000 2.330 170 A HA 0.886 5.208 4.320 0.003 0.000 0.327 170 A C -0.147 177.247 177.584 -0.318 0.000 1.155 170 A CA -0.597 51.335 52.037 -0.174 0.000 0.803 170 A CB 1.039 19.965 19.000 -0.123 0.000 1.208 170 A HN 0.649 nan 8.150 nan 0.000 0.477 171 I N 2.858 123.195 120.570 -0.389 0.000 2.441 171 I HA 0.362 4.534 4.170 0.003 0.000 0.295 171 I C -0.592 175.191 176.117 -0.557 0.000 0.994 171 I CA -0.489 60.620 61.300 -0.318 0.000 1.144 171 I CB 1.507 39.468 38.000 -0.065 0.000 1.314 171 I HN 0.625 nan 8.210 nan 0.000 0.445 172 H N 5.299 124.292 119.070 -0.128 0.000 2.589 172 H HA 0.762 5.320 4.556 0.002 0.000 0.335 172 H C -0.915 174.241 175.328 -0.287 0.000 1.019 172 H CA -0.844 54.986 56.048 -0.363 0.000 1.213 172 H CB 1.959 31.447 29.762 -0.457 0.000 1.472 172 H HN 0.691 nan 8.280 nan 0.000 0.508 173 A N 4.518 127.109 122.820 -0.381 0.000 2.488 173 A HA 0.503 4.825 4.320 0.003 0.000 0.295 173 A C -3.041 174.251 177.584 -0.486 0.000 1.045 173 A CA -1.637 50.121 52.037 -0.466 0.000 0.703 173 A CB 1.721 20.258 19.000 -0.773 0.000 1.271 173 A HN 0.292 nan 8.150 nan 0.000 0.400 174 P HA 0.275 nan 4.420 nan 0.000 0.276 174 P C 0.935 178.065 177.300 -0.284 0.000 1.235 174 P CA -0.093 62.868 63.100 -0.232 0.000 0.772 174 P CB 1.053 32.668 31.700 -0.142 0.000 0.871 175 V N 1.350 121.093 119.914 -0.286 0.000 3.085 175 V HA 0.554 4.676 4.120 0.003 0.000 0.245 175 V C 0.759 176.640 176.094 -0.355 0.000 1.114 175 V CA 1.205 63.342 62.300 -0.272 0.000 1.108 175 V CB -0.514 31.176 31.823 -0.221 0.000 0.798 175 V HN 0.619 nan 8.190 nan 0.000 0.471 176 G N -0.334 108.199 108.800 -0.446 0.000 2.570 176 G HA2 0.539 4.501 3.960 0.003 0.000 0.310 176 G HA3 0.539 4.501 3.960 0.003 0.000 0.310 176 G C -1.744 172.811 174.900 -0.575 0.000 1.266 176 G CA -0.737 43.850 45.100 -0.855 0.000 0.825 176 G HN 0.101 nan 8.290 nan 0.000 0.483 177 K N -0.819 119.232 120.400 -0.582 0.000 2.346 177 K HA 0.724 5.046 4.320 0.003 0.000 0.238 177 K C 1.074 177.676 176.600 0.003 0.000 1.039 177 K CA -0.272 55.959 56.287 -0.093 0.000 0.861 177 K CB 1.699 34.300 32.500 0.168 0.000 1.278 177 K HN 0.559 nan 8.250 nan 0.000 0.460 178 A N 0.379 123.185 122.820 -0.023 0.000 2.066 178 A HA -0.117 4.204 4.320 0.003 0.000 0.218 178 A C 1.776 179.367 177.584 0.012 0.000 1.157 178 A CA 1.994 54.004 52.037 -0.044 0.000 0.670 178 A CB -0.527 18.402 19.000 -0.118 0.000 0.804 178 A HN 0.672 nan 8.150 nan 0.000 0.453 179 S N -1.296 114.448 115.700 0.074 0.000 2.470 179 S HA 0.157 4.629 4.470 0.003 0.000 0.225 179 S C 0.364 174.994 174.600 0.050 0.000 1.006 179 S CA -0.373 57.853 58.200 0.043 0.000 0.934 179 S CB -0.545 62.667 63.200 0.019 0.000 0.778 179 S HN 0.193 nan 8.310 nan 0.000 0.517 180 F N 4.573 124.472 119.950 -0.084 0.000 2.608 180 F HA 0.277 4.806 4.527 0.003 0.000 0.380 180 F C -1.821 173.904 175.800 -0.125 0.000 1.083 180 F CA -1.979 55.961 58.000 -0.100 0.000 1.266 180 F CB -0.018 38.919 39.000 -0.104 0.000 1.076 180 F HN 0.101 nan 8.300 nan 0.000 0.574 181 P HA 0.013 nan 4.420 nan 0.000 0.269 181 P C -2.152 175.086 177.300 -0.103 0.000 1.215 181 P CA -1.298 61.752 63.100 -0.084 0.000 0.780 181 P CB 0.221 31.857 31.700 -0.108 0.000 0.898 182 P HA -0.126 nan 4.420 nan 0.000 0.234 182 P C 0.653 177.839 177.300 -0.190 0.000 1.162 182 P CA 1.274 64.171 63.100 -0.339 0.000 0.759 182 P CB 0.212 31.353 31.700 -0.932 0.000 0.813 183 E N 0.356 120.485 120.200 -0.119 0.000 2.079 183 E HA 0.017 4.369 4.350 0.003 0.000 0.191 183 E C 1.964 178.503 176.600 -0.101 0.000 0.961 183 E CA 0.904 57.262 56.400 -0.069 0.000 0.823 183 E CB -0.522 29.148 29.700 -0.049 0.000 0.789 183 E HN 0.189 nan 8.360 nan 0.000 0.459 184 K N 0.382 120.665 120.400 -0.195 0.000 2.209 184 K HA -0.080 4.242 4.320 0.003 0.000 0.204 184 K C 1.925 178.467 176.600 -0.097 0.000 1.048 184 K CA 0.597 56.640 56.287 -0.407 0.000 0.940 184 K CB -0.055 32.155 32.500 -0.483 0.000 0.729 184 K HN 0.005 nan 8.250 nan 0.000 0.451 185 L N 0.873 122.079 121.223 -0.029 0.000 2.044 185 L HA -0.056 4.286 4.340 0.003 0.000 0.205 185 L C 2.205 179.050 176.870 -0.041 0.000 1.075 185 L CA 1.575 56.384 54.840 -0.052 0.000 0.747 185 L CB -0.545 41.475 42.059 -0.065 0.000 0.903 185 L HN 0.087 nan 8.230 nan 0.000 0.435 186 A N -1.067 121.737 122.820 -0.027 0.000 1.969 186 A HA -0.176 4.146 4.320 0.003 0.000 0.218 186 A C 1.905 179.512 177.584 0.039 0.000 1.169 186 A CA 1.633 53.674 52.037 0.007 0.000 0.635 186 A CB -0.688 18.323 19.000 0.018 0.000 0.810 186 A HN 0.483 nan 8.150 nan 0.000 0.445 187 D N 0.462 120.896 120.400 0.056 0.000 2.117 187 D HA -0.125 4.517 4.640 0.003 0.000 0.197 187 D C 1.573 177.953 176.300 0.134 0.000 0.987 187 D CA 1.255 55.329 54.000 0.123 0.000 0.829 187 D CB -0.308 40.629 40.800 0.228 0.000 0.961 187 D HN 0.374 nan 8.370 nan 0.000 0.460 188 N N 0.241 119.011 118.700 0.117 0.000 2.270 188 N HA -0.025 4.716 4.740 0.003 0.000 0.181 188 N C 2.032 177.583 175.510 0.068 0.000 1.016 188 N CA 0.304 53.404 53.050 0.084 0.000 0.870 188 N CB -0.061 38.430 38.487 0.007 0.000 0.979 188 N HN 0.285 nan 8.380 nan 0.000 0.431 189 I N 1.019 121.617 120.570 0.046 0.000 2.202 189 I HA -0.198 3.974 4.170 0.003 0.000 0.242 189 I C 2.361 178.536 176.117 0.097 0.000 1.091 189 I CA 0.996 62.337 61.300 0.068 0.000 1.368 189 I CB -0.102 37.917 38.000 0.033 0.000 1.058 189 I HN 0.035 nan 8.210 nan 0.000 0.410 190 R N 0.691 121.234 120.500 0.072 0.000 2.075 190 R HA -0.105 4.237 4.340 0.003 0.000 0.232 190 R C 2.457 178.797 176.300 0.067 0.000 1.126 190 R CA 1.442 57.577 56.100 0.058 0.000 0.963 190 R CB -0.455 29.878 30.300 0.056 0.000 0.858 190 R HN 0.360 nan 8.270 nan 0.000 0.435 191 A N 0.659 123.536 122.820 0.095 0.000 1.933 191 A HA -0.189 4.133 4.320 0.003 0.000 0.218 191 A C 1.903 179.564 177.584 0.128 0.000 1.175 191 A CA 1.057 53.157 52.037 0.104 0.000 0.628 191 A CB -0.546 18.523 19.000 0.114 0.000 0.814 191 A HN 0.372 nan 8.150 nan 0.000 0.444 192 F N 0.571 120.501 119.950 -0.033 0.000 2.186 192 F HA -0.046 4.482 4.527 0.002 0.000 0.299 192 F C 1.817 177.551 175.800 -0.110 0.000 1.090 192 F CA 1.121 59.056 58.000 -0.107 0.000 1.307 192 F CB -0.230 38.671 39.000 -0.165 0.000 1.019 192 F HN 0.174 nan 8.300 nan 0.000 0.489 193 I N 0.073 120.545 120.570 -0.163 0.000 2.315 193 I HA -0.261 3.911 4.170 0.003 0.000 0.248 193 I C 2.481 178.517 176.117 -0.136 0.000 1.117 193 I CA 1.094 62.261 61.300 -0.222 0.000 1.404 193 I CB -0.464 37.478 38.000 -0.095 0.000 1.071 193 I HN 0.030 nan 8.210 nan 0.000 0.419 194 R N 0.833 121.304 120.500 -0.049 0.000 2.081 194 R HA -0.136 4.206 4.340 0.003 0.000 0.235 194 R C 2.429 178.744 176.300 0.025 0.000 1.131 194 R CA 1.545 57.646 56.100 0.001 0.000 0.960 194 R CB -0.489 29.830 30.300 0.031 0.000 0.856 194 R HN 0.362 nan 8.270 nan 0.000 0.436 195 A N 0.978 123.812 122.820 0.023 0.000 1.969 195 A HA -0.071 4.251 4.320 0.003 0.000 0.218 195 A C 2.123 179.804 177.584 0.162 0.000 1.169 195 A CA 0.979 53.106 52.037 0.151 0.000 0.635 195 A CB -0.319 18.826 19.000 0.241 0.000 0.810 195 A HN 0.157 nan 8.150 nan 0.000 0.445 196 L N -0.948 120.200 121.223 -0.125 0.000 2.095 196 L HA -0.106 4.235 4.340 0.003 0.000 0.204 196 L C 2.327 179.328 176.870 0.217 0.000 1.080 196 L CA 1.247 56.042 54.840 -0.074 0.000 0.759 196 L CB -0.539 41.302 42.059 -0.364 0.000 0.914 196 L HN 0.417 nan 8.230 nan 0.000 0.439 197 E N 0.294 120.558 120.200 0.108 0.000 2.418 197 E HA -0.108 4.243 4.350 0.003 0.000 0.197 197 E C 2.021 178.565 176.600 -0.092 0.000 1.026 197 E CA 0.677 57.066 56.400 -0.019 0.000 0.862 197 E CB 0.017 29.712 29.700 -0.009 0.000 0.799 197 E HN 0.449 nan 8.360 nan 0.000 0.518 198 A N 0.596 123.449 122.820 0.056 0.000 2.119 198 A HA -0.088 4.234 4.320 0.003 0.000 0.216 198 A C 1.172 178.680 177.584 -0.127 0.000 1.152 198 A CA 0.586 52.612 52.037 -0.019 0.000 0.708 198 A CB -0.226 18.784 19.000 0.016 0.000 0.805 198 A HN 0.290 nan 8.150 nan 0.000 0.460 199 H N -0.805 118.227 119.070 -0.062 0.000 2.488 199 H HA 0.177 4.734 4.556 0.003 0.000 0.294 199 H C -0.050 175.195 175.328 -0.138 0.000 1.088 199 H CA -0.268 55.766 56.048 -0.023 0.000 1.086 199 H CB 0.154 29.982 29.762 0.109 0.000 1.569 199 H HN 0.348 nan 8.280 nan 0.000 0.548 200 K N 2.871 123.050 120.400 -0.368 0.000 2.297 200 K HA 0.192 4.513 4.320 0.003 0.000 0.286 200 K C -2.496 173.926 176.600 -0.296 0.000 1.053 200 K CA -1.642 54.182 56.287 -0.771 0.000 0.940 200 K CB 0.731 32.582 32.500 -1.081 0.000 1.019 200 K HN -0.022 nan 8.250 nan 0.000 0.475 201 P HA 0.017 nan 4.420 nan 0.000 0.269 201 P C -0.050 177.214 177.300 -0.061 0.000 1.209 201 P CA -0.211 62.866 63.100 -0.038 0.000 0.776 201 P CB 0.701 32.427 31.700 0.043 0.000 0.876 202 E N 0.730 120.905 120.200 -0.042 0.000 2.274 202 E HA 0.067 4.419 4.350 0.003 0.000 0.194 202 E C 0.861 177.449 176.600 -0.020 0.000 0.996 202 E CA 0.871 57.247 56.400 -0.039 0.000 0.840 202 E CB -0.105 29.575 29.700 -0.033 0.000 0.772 202 E HN 0.659 nan 8.360 nan 0.000 0.491 203 G N -0.605 108.192 108.800 -0.004 0.000 2.020 203 G HA2 0.492 4.453 3.960 0.003 0.000 0.304 203 G HA3 0.492 4.453 3.960 0.003 0.000 0.304 203 G C -0.217 174.694 174.900 0.019 0.000 1.500 203 G CA 0.073 45.178 45.100 0.007 0.000 1.120 203 G HN 0.143 nan 8.290 nan 0.000 0.555 204 A N 2.324 125.163 122.820 0.032 0.000 1.621 204 A HA 0.581 4.902 4.320 0.003 0.000 0.212 204 A C 1.398 179.005 177.584 0.039 0.000 1.760 204 A CA 0.823 52.883 52.037 0.039 0.000 1.251 204 A CB 0.280 19.313 19.000 0.054 0.000 1.168 204 A HN 0.459 nan 8.150 nan 0.000 0.463 205 K N -2.299 118.131 120.400 0.051 0.000 2.585 205 K HA 0.437 4.758 4.320 0.003 0.000 0.198 205 K C 1.076 177.703 176.600 0.046 0.000 1.403 205 K CA 0.735 57.049 56.287 0.045 0.000 1.021 205 K CB 1.616 34.144 32.500 0.048 0.000 1.558 205 K HN 0.655 nan 8.250 nan 0.000 0.524 206 G N 0.672 109.510 108.800 0.064 0.000 1.745 206 G HA2 -0.162 3.800 3.960 0.003 0.000 0.063 206 G HA3 -0.162 3.800 3.960 0.003 0.000 0.063 206 G C -0.637 174.318 174.900 0.093 0.000 1.838 206 G CA -0.434 44.703 45.100 0.061 0.000 1.210 206 G HN 0.062 nan 8.290 nan 0.000 0.375 207 T N 2.590 117.194 114.554 0.084 0.000 2.784 207 T HA 0.408 4.759 4.350 0.003 0.000 0.291 207 T C 0.606 175.393 174.700 0.146 0.000 0.942 207 T CA 0.535 62.697 62.100 0.102 0.000 1.161 207 T CB 0.942 69.846 68.868 0.061 0.000 0.885 207 T HN 0.402 nan 8.240 nan 0.000 0.534 208 F N 3.775 123.734 119.950 0.015 0.000 2.090 208 F HA 0.341 4.870 4.527 0.003 0.000 0.281 208 F C 0.870 176.665 175.800 -0.007 0.000 1.157 208 F CA 0.212 58.216 58.000 0.006 0.000 1.130 208 F CB -0.172 38.833 39.000 0.008 0.000 1.034 208 F HN 0.359 nan 8.300 nan 0.000 0.491 209 L N 2.878 124.088 121.223 -0.023 0.000 2.600 209 L HA 0.090 4.431 4.340 0.003 0.000 0.278 209 L C 1.111 177.923 176.870 -0.097 0.000 1.139 209 L CA 0.012 54.751 54.840 -0.168 0.000 0.933 209 L CB 0.231 42.256 42.059 -0.058 0.000 1.266 209 L HN 0.341 nan 8.230 nan 0.000 0.471 210 R N 1.685 122.108 120.500 -0.129 0.000 2.088 210 R HA 0.034 4.376 4.340 0.003 0.000 0.195 210 R C 0.615 176.871 176.300 -0.074 0.000 1.137 210 R CA 0.935 56.994 56.100 -0.069 0.000 1.057 210 R CB -0.216 30.049 30.300 -0.057 0.000 0.748 210 R HN 0.646 nan 8.270 nan 0.000 0.511 211 S N 1.158 116.824 115.700 -0.057 0.000 2.422 211 S HA 0.466 4.938 4.470 0.003 0.000 0.308 211 S C -0.301 174.226 174.600 -0.123 0.000 1.097 211 S CA -0.931 57.213 58.200 -0.093 0.000 1.099 211 S CB 1.555 64.800 63.200 0.075 0.000 0.976 211 S HN 0.063 nan 8.310 nan 0.000 0.471 212 V N 4.334 124.074 119.914 -0.290 0.000 2.513 212 V HA 0.572 4.694 4.120 0.003 0.000 0.299 212 V C -1.108 174.764 176.094 -0.369 0.000 1.035 212 V CA -0.664 61.522 62.300 -0.190 0.000 0.889 212 V CB 0.651 32.390 31.823 -0.140 0.000 0.988 212 V HN 0.923 nan 8.190 nan 0.000 0.440 213 Y N 1.916 122.242 120.300 0.045 0.000 2.576 213 Y HA 0.746 5.298 4.550 0.002 0.000 0.346 213 Y C -0.311 175.614 175.900 0.040 0.000 1.018 213 Y CA -1.072 57.048 58.100 0.034 0.000 1.050 213 Y CB 2.439 40.907 38.460 0.013 0.000 1.280 213 Y HN 0.327 nan 8.280 nan 0.000 0.474 214 V N 1.529 121.543 119.914 0.167 0.000 2.483 214 V HA 0.678 4.799 4.120 0.003 0.000 0.297 214 V C -0.425 175.678 176.094 0.015 0.000 1.027 214 V CA -0.438 61.907 62.300 0.074 0.000 0.855 214 V CB 1.612 33.449 31.823 0.024 0.000 0.995 214 V HN 0.877 nan 8.190 nan 0.000 0.424 215 T N 2.759 117.297 114.554 -0.026 0.000 2.816 215 T HA 0.729 5.081 4.350 0.003 0.000 0.299 215 T C -0.091 174.554 174.700 -0.092 0.000 1.230 215 T CA 0.309 62.353 62.100 -0.094 0.000 1.007 215 T CB 2.158 70.912 68.868 -0.189 0.000 1.289 215 T HN 0.890 nan 8.240 nan 0.000 0.508 216 T N -0.504 113.985 114.554 -0.108 0.000 2.819 216 T HA 0.458 4.810 4.350 0.003 0.000 0.271 216 T C 1.309 175.955 174.700 -0.090 0.000 0.986 216 T CA -0.025 62.012 62.100 -0.104 0.000 0.989 216 T CB 0.247 69.039 68.868 -0.126 0.000 1.396 216 T HN 0.510 nan 8.240 nan 0.000 0.597 217 T N 0.962 115.469 114.554 -0.078 0.000 2.643 217 T HA 0.123 4.474 4.350 0.003 0.000 0.256 217 T C 0.887 175.572 174.700 -0.025 0.000 1.061 217 T CA 0.814 62.902 62.100 -0.021 0.000 1.163 217 T CB -0.247 68.657 68.868 0.060 0.000 0.865 217 T HN 0.390 nan 8.240 nan 0.000 0.407 218 M N 2.271 121.856 119.600 -0.026 0.000 2.495 218 M HA 0.519 5.000 4.480 0.003 0.000 0.346 218 M C 0.233 176.486 176.300 -0.078 0.000 1.251 218 M CA -0.048 55.235 55.300 -0.028 0.000 1.249 218 M CB -0.042 32.580 32.600 0.036 0.000 1.229 218 M HN 0.473 nan 8.290 nan 0.000 0.450 219 G N 4.032 112.767 108.800 -0.108 0.000 2.404 219 G HA2 0.462 4.424 3.960 0.003 0.000 0.298 219 G HA3 0.462 4.424 3.960 0.003 0.000 0.298 219 G C -3.386 171.428 174.900 -0.143 0.000 1.577 219 G CA -0.751 44.274 45.100 -0.125 0.000 0.847 219 G HN 0.292 nan 8.290 nan 0.000 0.598 220 P HA 0.397 nan 4.420 nan 0.000 0.274 220 P C 0.029 177.256 177.300 -0.121 0.000 1.237 220 P CA -0.136 62.880 63.100 -0.139 0.000 0.793 220 P CB 1.146 32.777 31.700 -0.115 0.000 0.977 221 S N 0.101 115.723 115.700 -0.130 0.000 2.545 221 S HA 0.251 4.722 4.470 0.003 0.000 0.275 221 S C 0.131 174.773 174.600 0.069 0.000 1.299 221 S CA -0.581 57.573 58.200 -0.077 0.000 1.048 221 S CB 0.378 63.447 63.200 -0.219 0.000 0.938 221 S HN 0.201 nan 8.310 nan 0.000 0.496 222 V N 4.392 124.359 119.914 0.089 0.000 2.350 222 V HA 0.344 4.466 4.120 0.003 0.000 0.276 222 V C 0.542 176.743 176.094 0.179 0.000 1.028 222 V CA -0.691 61.659 62.300 0.084 0.000 0.860 222 V CB 0.846 32.611 31.823 -0.097 0.000 0.990 222 V HN 0.737 nan 8.190 nan 0.000 0.453 223 R N 5.606 126.234 120.500 0.212 0.000 2.442 223 R HA 0.402 4.744 4.340 0.003 0.000 0.291 223 R C -0.393 175.903 176.300 -0.007 0.000 1.069 223 R CA -0.281 55.777 56.100 -0.070 0.000 1.022 223 R CB 0.484 30.690 30.300 -0.157 0.000 0.976 223 R HN 0.754 nan 8.270 nan 0.000 0.443 224 I N 1.066 121.576 120.570 -0.100 0.000 2.740 224 I HA 0.389 4.561 4.170 0.003 0.000 0.303 224 I C -0.969 175.100 176.117 -0.080 0.000 1.044 224 I CA -1.156 60.125 61.300 -0.032 0.000 1.064 224 I CB 1.607 39.602 38.000 -0.009 0.000 1.249 224 I HN 0.524 nan 8.210 nan 0.000 0.433 225 N N 5.776 124.451 118.700 -0.041 0.000 2.406 225 N HA 0.364 5.105 4.740 0.003 0.000 0.251 225 N C -2.064 173.368 175.510 -0.129 0.000 1.069 225 N CA -2.168 50.847 53.050 -0.059 0.000 0.947 225 N CB 1.119 39.614 38.487 0.013 0.000 1.111 225 N HN 0.351 nan 8.380 nan 0.000 0.497 226 P HA -0.063 nan 4.420 nan 0.000 0.231 226 P C 0.130 177.177 177.300 -0.422 0.000 1.158 226 P CA 1.197 64.062 63.100 -0.392 0.000 0.763 226 P CB 0.135 31.530 31.700 -0.508 0.000 0.805 227 H N -2.420 116.653 119.070 0.005 0.000 2.885 227 H HA 0.205 4.763 4.556 0.002 0.000 0.260 227 H C 1.230 176.565 175.328 0.012 0.000 0.985 227 H CA 0.238 56.291 56.048 0.008 0.000 1.210 227 H CB -0.095 29.670 29.762 0.005 0.000 1.466 227 H HN 0.158 nan 8.280 nan 0.000 0.493 228 S N 0.000 115.755 115.700 0.091 0.000 2.498 228 S HA 0.000 4.472 4.470 0.003 0.000 0.327 228 S CA 0.000 58.241 58.200 0.068 0.000 1.107 228 S CB 0.000 63.232 63.200 0.053 0.000 0.593 228 S HN 0.000 nan 8.310 nan 0.000 0.517