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 1i8m_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVKLLESGPE LVKPGASVKM ScKASGYTFT SYVMHWVKQK PGQGLEWIGY DATA SEQUENCE IPYNDGTKYN EKFKGKATLT SDKSSSTAYM ELTSEDSAVY YcVRGGYRPM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPXXXX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.932 176.000 -0.113 0.000 1.003 1 Q CA 0.000 55.757 55.803 -0.077 0.000 1.022 1 Q CB 0.000 28.697 28.738 -0.069 0.000 1.108 2 V N 2.938 122.716 119.914 -0.227 0.000 2.479 2 V HA 0.405 4.525 4.120 0.000 0.000 0.281 2 V C 0.045 176.012 176.094 -0.211 0.000 1.031 2 V CA 0.364 62.500 62.300 -0.273 0.000 1.038 2 V CB 0.573 31.925 31.823 -0.785 0.000 0.981 2 V HN 0.751 nan 8.190 nan 0.000 0.478 3 K N 5.662 126.012 120.400 -0.083 0.000 2.422 3 K HA 0.716 5.036 4.320 0.000 0.000 0.251 3 K C -1.391 175.204 176.600 -0.008 0.000 0.933 3 K CA -0.769 55.487 56.287 -0.051 0.000 0.798 3 K CB 2.586 35.059 32.500 -0.046 0.000 1.238 3 K HN 0.443 nan 8.250 nan 0.000 0.428 4 L N 3.606 124.831 121.223 0.003 0.000 2.372 4 L HA 0.368 4.708 4.340 0.000 0.000 0.273 4 L C -1.318 175.555 176.870 0.004 0.000 0.989 4 L CA -0.984 53.862 54.840 0.010 0.000 0.841 4 L CB 1.325 43.394 42.059 0.018 0.000 1.225 4 L HN 0.304 nan 8.230 nan 0.000 0.414 5 L N 4.183 125.397 121.223 -0.015 0.000 2.265 5 L HA 0.445 4.785 4.340 0.000 0.000 0.289 5 L C -0.096 176.773 176.870 -0.001 0.000 1.033 5 L CA 0.126 54.962 54.840 -0.008 0.000 0.814 5 L CB 1.085 43.130 42.059 -0.024 0.000 1.203 5 L HN 0.503 nan 8.230 nan 0.000 0.423 6 E N 2.012 122.227 120.200 0.025 0.000 2.212 6 E HA 0.488 4.838 4.350 0.000 0.000 0.270 6 E C -0.368 176.263 176.600 0.052 0.000 0.956 6 E CA -0.761 55.670 56.400 0.051 0.000 0.825 6 E CB 1.337 31.085 29.700 0.079 0.000 1.167 6 E HN 0.690 nan 8.360 nan 0.000 0.400 7 S N 0.303 116.045 115.700 0.070 0.000 2.584 7 S HA 0.313 4.783 4.470 0.000 0.000 0.270 7 S C 0.642 175.273 174.600 0.051 0.000 1.346 7 S CA -0.723 57.512 58.200 0.059 0.000 1.018 7 S CB 0.896 64.140 63.200 0.073 0.000 0.899 7 S HN 0.616 nan 8.310 nan 0.000 0.542 8 G N 0.890 109.711 108.800 0.034 0.000 2.634 8 G HA2 0.460 4.420 3.960 0.000 0.000 0.255 8 G HA3 0.460 4.420 3.960 0.000 0.000 0.255 8 G C -2.415 172.501 174.900 0.025 0.000 1.205 8 G CA -1.505 43.608 45.100 0.022 0.000 0.884 8 G HN 0.648 nan 8.290 nan 0.000 0.549 9 P HA 0.037 nan 4.420 nan 0.000 0.266 9 P C -0.597 176.714 177.300 0.019 0.000 1.186 9 P CA 0.642 63.750 63.100 0.014 0.000 0.767 9 P CB 0.761 32.454 31.700 -0.012 0.000 0.820 10 E N 1.412 121.633 120.200 0.035 0.000 2.293 10 E HA 0.491 4.841 4.350 0.000 0.000 0.270 10 E C -0.882 175.747 176.600 0.049 0.000 0.879 10 E CA -1.009 55.414 56.400 0.039 0.000 0.756 10 E CB 2.471 32.199 29.700 0.047 0.000 1.208 10 E HN 0.378 nan 8.360 nan 0.000 0.428 11 L N 3.015 124.268 121.223 0.051 0.000 2.325 11 L HA 0.542 4.882 4.340 0.000 0.000 0.281 11 L C -1.052 175.873 176.870 0.092 0.000 1.004 11 L CA -0.846 54.044 54.840 0.083 0.000 0.823 11 L CB 1.431 43.542 42.059 0.087 0.000 1.236 11 L HN 0.472 nan 8.230 nan 0.000 0.415 12 V N 0.645 120.622 119.914 0.105 0.000 2.971 12 V HA 0.525 4.645 4.120 0.000 0.000 0.309 12 V C -0.216 175.930 176.094 0.088 0.000 1.130 12 V CA -0.998 61.351 62.300 0.081 0.000 0.964 12 V CB 1.662 33.519 31.823 0.057 0.000 1.029 12 V HN 0.542 nan 8.190 nan 0.000 0.427 13 K N 2.482 122.922 120.400 0.067 0.000 2.258 13 K HA 0.452 4.772 4.320 0.000 0.000 0.264 13 K C -2.561 174.066 176.600 0.044 0.000 1.007 13 K CA -1.022 55.298 56.287 0.055 0.000 0.941 13 K CB 0.591 33.114 32.500 0.038 0.000 0.966 13 K HN 0.858 nan 8.250 nan 0.000 0.480 14 P HA 0.122 nan 4.420 nan 0.000 0.268 14 P C 0.844 178.156 177.300 0.020 0.000 1.204 14 P CA 1.125 64.244 63.100 0.031 0.000 0.768 14 P CB 0.487 32.200 31.700 0.023 0.000 0.842 15 G N 1.193 110.003 108.800 0.017 0.000 2.217 15 G HA2 -0.176 3.785 3.960 0.000 0.000 0.246 15 G HA3 -0.176 3.785 3.960 0.000 0.000 0.246 15 G C 0.512 175.414 174.900 0.004 0.000 0.990 15 G CA 0.145 45.249 45.100 0.007 0.000 0.627 15 G HN 0.837 nan 8.290 nan 0.000 0.522 16 A N -0.350 122.475 122.820 0.009 0.000 2.301 16 A HA 0.903 5.223 4.320 0.000 0.000 0.287 16 A C 0.629 178.212 177.584 -0.003 0.000 1.274 16 A CA 0.809 52.848 52.037 0.004 0.000 0.865 16 A CB 0.791 19.798 19.000 0.011 0.000 1.324 16 A HN 1.046 nan 8.150 nan 0.000 0.508 17 S N -2.201 113.493 115.700 -0.010 0.000 2.600 17 S HA 0.642 5.112 4.470 0.000 0.000 0.300 17 S C -1.150 173.434 174.600 -0.026 0.000 1.087 17 S CA -0.442 57.743 58.200 -0.025 0.000 0.965 17 S CB 1.686 64.865 63.200 -0.034 0.000 1.089 17 S HN 1.131 nan 8.310 nan 0.000 0.496 18 V N 1.960 121.846 119.914 -0.046 0.000 2.841 18 V HA 0.712 4.832 4.120 0.000 0.000 0.310 18 V C -1.418 174.630 176.094 -0.075 0.000 1.090 18 V CA -0.645 61.627 62.300 -0.046 0.000 0.930 18 V CB 1.991 33.791 31.823 -0.038 0.000 1.014 18 V HN 0.841 nan 8.190 nan 0.000 0.425 19 K N 6.943 127.315 120.400 -0.047 0.000 2.426 19 K HA 0.724 5.044 4.320 0.000 0.000 0.254 19 K C -0.757 175.853 176.600 0.016 0.000 0.936 19 K CA -0.712 55.551 56.287 -0.040 0.000 0.801 19 K CB 1.642 34.129 32.500 -0.023 0.000 1.139 19 K HN 0.857 nan 8.250 nan 0.000 0.424 20 M N 0.840 120.443 119.600 0.004 0.000 2.664 20 M HA 0.575 5.056 4.480 0.000 0.000 0.314 20 M C -0.697 175.700 176.300 0.162 0.000 1.200 20 M CA -0.709 54.640 55.300 0.082 0.000 0.916 20 M CB 1.949 34.596 32.600 0.079 0.000 1.717 20 M HN 0.520 nan 8.290 nan 0.000 0.470 21 S N 0.483 116.281 115.700 0.163 0.000 2.600 21 S HA 0.773 5.243 4.470 0.000 0.000 0.300 21 S C -1.088 173.562 174.600 0.083 0.000 1.087 21 S CA -0.774 57.432 58.200 0.009 0.000 0.965 21 S CB 1.929 65.062 63.200 -0.112 0.000 1.089 21 S HN 1.036 nan 8.310 nan 0.000 0.496 22 c N 2.485 121.072 118.600 -0.022 0.000 2.660 22 c HA 0.606 5.176 4.570 0.000 0.000 0.336 22 c C -0.612 173.414 174.090 -0.106 0.000 1.058 22 c CA -0.516 55.794 56.329 -0.031 0.000 1.368 22 c CB -0.333 42.122 42.510 -0.091 0.000 1.884 22 c HN 1.054 nan 8.230 nan 0.000 0.454 23 K N 4.456 124.790 120.400 -0.111 0.000 2.248 23 K HA 0.696 5.016 4.320 0.000 0.000 0.281 23 K C 0.135 176.662 176.600 -0.121 0.000 1.054 23 K CA -0.003 56.191 56.287 -0.155 0.000 0.903 23 K CB 1.134 33.554 32.500 -0.133 0.000 1.077 23 K HN 0.858 nan 8.250 nan 0.000 0.474 24 A N 2.651 125.374 122.820 -0.161 0.000 2.282 24 A HA 0.702 5.022 4.320 0.000 0.000 0.319 24 A C -0.838 176.604 177.584 -0.237 0.000 1.121 24 A CA -0.443 51.528 52.037 -0.110 0.000 0.836 24 A CB 0.980 20.009 19.000 0.048 0.000 1.146 24 A HN 0.839 nan 8.150 nan 0.000 0.494 25 S N -1.473 114.094 115.700 -0.222 0.000 2.578 25 S HA 0.640 5.111 4.470 0.000 0.000 0.272 25 S C 0.185 174.696 174.600 -0.147 0.000 1.145 25 S CA 0.192 58.258 58.200 -0.223 0.000 0.835 25 S CB 0.825 63.942 63.200 -0.139 0.000 1.104 25 S HN 2.656 nan 8.310 nan 0.000 0.458 26 G N 0.015 108.748 108.800 -0.113 0.000 2.195 26 G HA2 -0.028 3.932 3.960 0.000 0.000 0.224 26 G HA3 -0.028 3.932 3.960 0.000 0.000 0.224 26 G C -0.283 174.672 174.900 0.092 0.000 0.990 26 G CA 0.808 45.898 45.100 -0.017 0.000 0.639 26 G HN 2.209 nan 8.290 nan 0.000 0.514 27 Y N -2.102 118.182 120.300 -0.026 0.000 2.764 27 Y HA 0.686 5.236 4.550 0.000 0.000 0.331 27 Y C -0.053 175.917 175.900 0.117 0.000 1.280 27 Y CA -0.772 57.347 58.100 0.031 0.000 1.065 27 Y CB 0.234 38.664 38.460 -0.050 0.000 1.319 27 Y HN 0.147 nan 8.280 nan 0.000 0.453 28 T N 3.474 118.250 114.554 0.371 0.000 2.848 28 T HA 0.064 4.414 4.350 0.000 0.000 0.283 28 T C 0.646 175.550 174.700 0.341 0.000 0.919 28 T CA -0.075 62.176 62.100 0.251 0.000 1.071 28 T CB -0.457 68.552 68.868 0.236 0.000 0.912 28 T HN 0.618 nan 8.240 nan 0.000 0.570 29 F N 4.094 123.946 119.950 -0.164 0.000 2.063 29 F HA -0.302 4.225 4.527 0.000 0.000 0.297 29 F C 2.494 178.410 175.800 0.195 0.000 1.099 29 F CA 2.487 60.421 58.000 -0.111 0.000 1.220 29 F CB -0.858 38.049 39.000 -0.155 0.000 0.972 29 F HN 0.580 nan 8.300 nan 0.000 0.487 30 T N -3.322 111.256 114.554 0.040 0.000 3.160 30 T HA 0.001 4.351 4.350 0.000 0.000 0.257 30 T C 1.772 176.442 174.700 -0.050 0.000 1.147 30 T CA 0.950 62.992 62.100 -0.098 0.000 1.064 30 T CB -0.488 68.382 68.868 0.002 0.000 0.949 30 T HN 0.234 nan 8.240 nan 0.000 0.526 31 S N 0.225 115.962 115.700 0.062 0.000 2.593 31 S HA 0.302 4.772 4.470 0.000 0.000 0.217 31 S C -0.621 173.717 174.600 -0.435 0.000 0.966 31 S CA -0.378 57.734 58.200 -0.147 0.000 0.914 31 S CB -0.186 62.920 63.200 -0.156 0.000 0.776 31 S HN 0.701 nan 8.310 nan 0.000 0.523 32 Y N -0.041 120.216 120.300 -0.072 0.000 2.534 32 Y HA 0.487 5.037 4.550 0.000 0.000 0.345 32 Y C 0.027 175.787 175.900 -0.233 0.000 1.031 32 Y CA -1.607 56.395 58.100 -0.163 0.000 1.022 32 Y CB 1.071 39.394 38.460 -0.228 0.000 1.292 32 Y HN -0.106 nan 8.280 nan 0.000 0.459 33 V N 0.327 120.136 119.914 -0.176 0.000 3.264 33 V HA 0.524 4.644 4.120 0.000 0.000 0.304 33 V C -0.314 175.622 176.094 -0.264 0.000 1.086 33 V CA -0.697 61.401 62.300 -0.336 0.000 1.090 33 V CB 1.394 32.734 31.823 -0.804 0.000 1.112 33 V HN 0.816 nan 8.190 nan 0.000 0.472 34 M N 2.915 122.382 119.600 -0.222 0.000 2.134 34 M HA 0.508 4.988 4.480 0.000 0.000 0.310 34 M C -0.591 175.623 176.300 -0.144 0.000 0.966 34 M CA -0.075 55.130 55.300 -0.158 0.000 0.922 34 M CB 0.737 33.303 32.600 -0.056 0.000 1.537 34 M HN 0.895 nan 8.290 nan 0.000 0.424 35 H N 2.516 121.520 119.070 -0.110 0.000 2.495 35 H HA 0.382 4.938 4.556 0.000 0.000 0.350 35 H C -1.369 173.783 175.328 -0.292 0.000 1.202 35 H CA 0.121 56.196 56.048 0.046 0.000 1.322 35 H CB 0.922 30.776 29.762 0.152 0.000 1.544 35 H HN 0.697 nan 8.280 nan 0.000 0.565 36 W N 0.547 121.874 121.300 0.046 0.000 2.839 36 W HA 0.445 5.105 4.660 0.000 0.000 0.334 36 W C -1.026 175.463 176.519 -0.050 0.000 1.064 36 W CA -0.437 56.895 57.345 -0.022 0.000 1.236 36 W CB 1.469 30.872 29.460 -0.094 0.000 1.405 36 W HN 0.146 nan 8.180 nan 0.000 0.478 37 V N 3.025 123.105 119.914 0.277 0.000 2.735 37 V HA 0.494 4.614 4.120 0.000 0.000 0.310 37 V C -0.405 175.904 176.094 0.358 0.000 1.061 37 V CA -1.549 60.921 62.300 0.283 0.000 0.913 37 V CB 1.926 33.931 31.823 0.302 0.000 1.005 37 V HN 0.420 nan 8.190 nan 0.000 0.428 38 K N 3.155 123.694 120.400 0.233 0.000 2.164 38 K HA 0.665 4.985 4.320 0.000 0.000 0.258 38 K C -0.916 175.742 176.600 0.097 0.000 0.951 38 K CA -0.575 55.748 56.287 0.059 0.000 0.844 38 K CB 1.680 34.220 32.500 0.067 0.000 1.099 38 K HN 0.778 nan 8.250 nan 0.000 0.435 39 Q N 4.054 123.837 119.800 -0.029 0.000 2.350 39 Q HA 0.211 4.551 4.340 0.000 0.000 0.255 39 Q C -1.440 174.541 176.000 -0.031 0.000 0.951 39 Q CA -0.640 55.201 55.803 0.063 0.000 0.751 39 Q CB 1.317 30.188 28.738 0.220 0.000 1.296 39 Q HN 0.494 nan 8.270 nan 0.000 0.453 40 K N 3.736 124.136 120.400 -0.000 0.000 2.295 40 K HA 0.270 4.590 4.320 0.000 0.000 0.270 40 K C -2.397 174.218 176.600 0.024 0.000 1.011 40 K CA -1.675 54.613 56.287 0.002 0.000 0.953 40 K CB 0.533 33.055 32.500 0.037 0.000 0.956 40 K HN 0.431 nan 8.250 nan 0.000 0.477 41 P HA -0.174 nan 4.420 nan 0.000 0.255 41 P C 0.209 177.535 177.300 0.044 0.000 1.141 41 P CA 1.187 64.310 63.100 0.040 0.000 0.767 41 P CB 0.045 31.779 31.700 0.056 0.000 0.726 42 G N 2.203 111.028 108.800 0.041 0.000 2.341 42 G HA2 -0.283 3.677 3.960 0.000 0.000 0.292 42 G HA3 -0.283 3.677 3.960 0.000 0.000 0.292 42 G C -0.041 174.883 174.900 0.039 0.000 1.021 42 G CA 0.114 45.238 45.100 0.039 0.000 0.905 42 G HN 0.586 nan 8.290 nan 0.000 0.508 43 Q N -1.480 118.346 119.800 0.044 0.000 2.668 43 Q HA 0.664 5.004 4.340 0.000 0.000 0.298 43 Q C 1.032 177.066 176.000 0.056 0.000 1.071 43 Q CA -0.733 55.099 55.803 0.049 0.000 0.789 43 Q CB 1.142 29.912 28.738 0.054 0.000 1.497 43 Q HN 0.402 nan 8.270 nan 0.000 0.460 44 G N 0.027 108.865 108.800 0.063 0.000 2.529 44 G HA2 0.371 4.331 3.960 0.000 0.000 0.277 44 G HA3 0.371 4.331 3.960 0.000 0.000 0.277 44 G C -0.685 174.279 174.900 0.106 0.000 1.383 44 G CA -0.414 44.729 45.100 0.073 0.000 1.050 44 G HN 0.335 nan 8.290 nan 0.000 0.526 45 L N -0.590 120.709 121.223 0.127 0.000 2.334 45 L HA 0.548 4.889 4.340 0.000 0.000 0.276 45 L C -0.118 176.883 176.870 0.219 0.000 1.014 45 L CA -0.476 54.478 54.840 0.190 0.000 0.815 45 L CB 2.086 44.270 42.059 0.208 0.000 1.268 45 L HN 0.602 nan 8.230 nan 0.000 0.428 46 E N 1.859 122.213 120.200 0.257 0.000 2.260 46 E HA 0.164 4.514 4.350 0.000 0.000 0.266 46 E C -1.724 175.062 176.600 0.311 0.000 0.887 46 E CA -0.751 55.824 56.400 0.292 0.000 0.777 46 E CB 1.524 31.408 29.700 0.306 0.000 1.205 46 E HN 0.484 nan 8.360 nan 0.000 0.414 47 W N 6.674 128.066 121.300 0.152 0.000 2.266 47 W HA 0.251 4.911 4.660 0.000 0.000 0.317 47 W C -0.165 176.394 176.519 0.068 0.000 1.310 47 W CA -0.060 57.354 57.345 0.115 0.000 1.207 47 W CB 0.526 30.056 29.460 0.116 0.000 1.199 47 W HN 0.675 nan 8.180 nan 0.000 0.544 48 I N 4.636 124.778 120.570 -0.713 0.000 2.927 48 I HA 0.351 4.521 4.170 0.000 0.000 0.268 48 I C 1.409 176.834 176.117 -1.152 0.000 1.153 48 I CA 0.909 61.652 61.300 -0.928 0.000 1.459 48 I CB -0.301 37.215 38.000 -0.806 0.000 1.149 48 I HN 0.627 nan 8.210 nan 0.000 0.443 49 G N -0.175 107.633 108.800 -1.653 0.000 2.356 49 G HA2 0.241 4.201 3.960 0.000 0.000 0.288 49 G HA3 0.241 4.201 3.960 0.000 0.000 0.288 49 G C -1.992 172.672 174.900 -0.393 0.000 1.302 49 G CA -0.329 43.888 45.100 -1.473 0.000 0.887 49 G HN 0.067 nan 8.290 nan 0.000 0.521 50 Y N -1.581 118.599 120.300 -0.199 0.000 2.655 50 Y HA 0.890 5.440 4.550 0.000 0.000 0.336 50 Y C -0.365 175.438 175.900 -0.161 0.000 1.154 50 Y CA -1.069 56.968 58.100 -0.105 0.000 1.055 50 Y CB 0.991 39.276 38.460 -0.292 0.000 1.295 50 Y HN 1.086 nan 8.280 nan 0.000 0.465 51 I N -0.022 120.732 120.570 0.307 0.000 4.300 51 I HA 0.678 4.849 4.170 0.000 0.000 0.225 51 I C -2.442 173.749 176.117 0.124 0.000 0.969 51 I CA -2.247 59.165 61.300 0.186 0.000 1.550 51 I CB 2.498 40.575 38.000 0.128 0.000 1.257 51 I HN 0.528 nan 8.210 nan 0.000 0.395 52 P HA 0.063 nan 4.420 nan 0.000 0.427 52 P C 1.281 178.525 177.300 -0.092 0.000 1.088 52 P CA 0.228 63.195 63.100 -0.221 0.000 1.694 52 P CB 0.290 31.473 31.700 -0.861 0.000 1.305 53 Y N 2.163 122.402 120.300 -0.101 0.000 2.207 53 Y HA -0.161 4.389 4.550 0.000 0.000 0.287 53 Y C 1.127 177.026 175.900 -0.001 0.000 1.156 53 Y CA 2.368 60.445 58.100 -0.039 0.000 1.182 53 Y CB -1.034 37.395 38.460 -0.051 0.000 0.979 53 Y HN 0.150 nan 8.280 nan 0.000 0.521 54 N N -2.622 116.081 118.700 0.005 0.000 2.167 54 N HA 0.129 4.869 4.740 0.000 0.000 0.234 54 N C -0.318 175.216 175.510 0.039 0.000 1.312 54 N CA 0.572 53.636 53.050 0.024 0.000 0.861 54 N CB -0.260 38.239 38.487 0.021 0.000 1.217 54 N HN 0.286 nan 8.380 nan 0.000 0.504 55 D N -0.879 119.548 120.400 0.046 0.000 3.039 55 D HA -0.132 4.508 4.640 0.000 0.000 0.222 55 D C 0.307 176.646 176.300 0.064 0.000 1.179 55 D CA 1.498 55.536 54.000 0.064 0.000 0.880 55 D CB -1.327 39.514 40.800 0.070 0.000 1.115 55 D HN 0.599 nan 8.370 nan 0.000 0.416 56 G N 0.251 109.087 108.800 0.061 0.000 2.483 56 G HA2 0.461 4.421 3.960 0.000 0.000 0.248 56 G HA3 0.461 4.421 3.960 0.000 0.000 0.248 56 G C 0.348 175.286 174.900 0.064 0.000 1.248 56 G CA 0.586 45.727 45.100 0.068 0.000 0.838 56 G HN 0.207 nan 8.290 nan 0.000 0.566 57 T N -1.079 113.485 114.554 0.016 0.000 2.916 57 T HA 0.615 4.965 4.350 0.000 0.000 0.298 57 T C -0.726 173.826 174.700 -0.245 0.000 1.031 57 T CA -1.015 60.998 62.100 -0.144 0.000 0.993 57 T CB 2.307 71.045 68.868 -0.217 0.000 1.045 57 T HN 0.411 nan 8.240 nan 0.000 0.454 58 K N 2.186 122.258 120.400 -0.548 0.000 2.292 58 K HA 0.540 4.860 4.320 0.000 0.000 0.257 58 K C -1.472 174.847 176.600 -0.468 0.000 0.940 58 K CA -0.744 55.290 56.287 -0.423 0.000 0.811 58 K CB 1.660 33.788 32.500 -0.620 0.000 1.120 58 K HN 0.623 nan 8.250 nan 0.000 0.428 59 Y N 0.574 120.812 120.300 -0.103 0.000 2.524 59 Y HA 0.193 4.743 4.550 0.000 0.000 0.344 59 Y C 0.473 176.362 175.900 -0.018 0.000 1.012 59 Y CA -1.028 56.971 58.100 -0.168 0.000 1.068 59 Y CB 1.378 39.790 38.460 -0.080 0.000 1.249 59 Y HN 0.516 nan 8.280 nan 0.000 0.468 60 N N 2.190 120.935 118.700 0.074 0.000 2.470 60 N HA -0.042 4.698 4.740 0.000 0.000 0.268 60 N C 0.908 176.590 175.510 0.287 0.000 1.136 60 N CA 0.366 53.607 53.050 0.318 0.000 0.961 60 N CB 1.011 39.712 38.487 0.357 0.000 1.067 60 N HN 0.970 nan 8.380 nan 0.000 0.468 61 E N 3.516 123.851 120.200 0.225 0.000 2.147 61 E HA -0.259 4.091 4.350 0.000 0.000 0.199 61 E C 0.824 177.460 176.600 0.060 0.000 1.005 61 E CA 1.588 58.063 56.400 0.125 0.000 0.810 61 E CB 0.217 29.974 29.700 0.095 0.000 0.736 61 E HN 0.634 nan 8.360 nan 0.000 0.460 62 K N -0.792 119.638 120.400 0.051 0.000 2.209 62 K HA -0.141 4.179 4.320 0.000 0.000 0.204 62 K C 1.447 177.865 176.600 -0.304 0.000 1.048 62 K CA 1.153 57.355 56.287 -0.142 0.000 0.940 62 K CB -0.070 32.305 32.500 -0.208 0.000 0.729 62 K HN 0.183 nan 8.250 nan 0.000 0.451 63 F N 0.704 120.659 119.950 0.009 0.000 2.721 63 F HA 0.041 4.568 4.527 0.000 0.000 0.301 63 F C 0.829 176.554 175.800 -0.124 0.000 1.096 63 F CA -0.212 57.774 58.000 -0.025 0.000 1.308 63 F CB 0.532 39.537 39.000 0.009 0.000 1.086 63 F HN -0.337 nan 8.300 nan 0.000 0.587 64 K N 0.274 120.655 120.400 -0.032 0.000 2.383 64 K HA 0.437 4.757 4.320 0.000 0.000 0.286 64 K C 0.994 177.472 176.600 -0.204 0.000 1.051 64 K CA 0.692 56.826 56.287 -0.255 0.000 0.974 64 K CB 0.109 32.505 32.500 -0.174 0.000 0.968 64 K HN 0.662 nan 8.250 nan 0.000 0.475 65 G N 2.986 111.632 108.800 -0.258 0.000 2.213 65 G HA2 -0.264 3.696 3.960 0.000 0.000 0.236 65 G HA3 -0.264 3.696 3.960 0.000 0.000 0.236 65 G C 0.942 175.771 174.900 -0.119 0.000 0.991 65 G CA 0.698 45.700 45.100 -0.163 0.000 0.629 65 G HN 0.678 nan 8.290 nan 0.000 0.517 66 K N 0.710 121.051 120.400 -0.098 0.000 2.266 66 K HA 0.737 5.057 4.320 0.000 0.000 0.209 66 K C 1.296 177.891 176.600 -0.009 0.000 1.065 66 K CA 1.485 57.754 56.287 -0.031 0.000 0.946 66 K CB 0.006 32.513 32.500 0.012 0.000 1.069 66 K HN 0.972 nan 8.250 nan 0.000 0.472 67 A N 0.353 123.190 122.820 0.027 0.000 2.312 67 A HA 0.602 4.922 4.320 0.000 0.000 0.326 67 A C -0.983 176.590 177.584 -0.017 0.000 1.172 67 A CA -0.431 51.606 52.037 -0.000 0.000 0.821 67 A CB 1.052 20.079 19.000 0.045 0.000 1.166 67 A HN 0.251 nan 8.150 nan 0.000 0.493 68 T N 3.197 117.733 114.554 -0.030 0.000 2.864 68 T HA 0.463 4.813 4.350 0.000 0.000 0.299 68 T C -0.526 174.176 174.700 0.003 0.000 1.011 68 T CA -0.138 61.983 62.100 0.035 0.000 0.975 68 T CB 0.321 69.171 68.868 -0.029 0.000 0.962 68 T HN 0.463 nan 8.240 nan 0.000 0.448 69 L N 4.413 125.697 121.223 0.102 0.000 2.264 69 L HA 0.599 4.939 4.340 0.000 0.000 0.289 69 L C 0.961 177.873 176.870 0.069 0.000 1.044 69 L CA -0.628 54.188 54.840 -0.040 0.000 0.807 69 L CB 0.899 42.876 42.059 -0.138 0.000 1.192 69 L HN 0.710 nan 8.230 nan 0.000 0.425 70 T N -0.586 114.041 114.554 0.121 0.000 2.858 70 T HA 0.719 5.069 4.350 0.000 0.000 0.285 70 T C -0.416 174.467 174.700 0.305 0.000 1.052 70 T CA -0.897 61.311 62.100 0.181 0.000 1.009 70 T CB 2.150 71.099 68.868 0.135 0.000 1.241 70 T HN 0.453 nan 8.240 nan 0.000 0.542 71 S N -0.354 115.535 115.700 0.315 0.000 2.535 71 S HA 0.499 4.969 4.470 0.000 0.000 0.272 71 S C -2.542 172.276 174.600 0.363 0.000 1.149 71 S CA -0.679 57.760 58.200 0.398 0.000 0.888 71 S CB 1.796 65.194 63.200 0.330 0.000 1.110 71 S HN 0.939 nan 8.310 nan 0.000 0.463 72 D N 2.459 123.092 120.400 0.388 0.000 2.440 72 D HA 0.558 5.199 4.640 0.000 0.000 0.252 72 D C 0.859 177.255 176.300 0.160 0.000 1.180 72 D CA -0.181 53.969 54.000 0.249 0.000 0.894 72 D CB 1.495 42.443 40.800 0.247 0.000 1.111 72 D HN 0.608 nan 8.370 nan 0.000 0.544 73 K N 1.520 122.063 120.400 0.237 0.000 2.097 73 K HA -0.150 4.170 4.320 0.000 0.000 0.206 73 K C 1.875 178.491 176.600 0.027 0.000 1.049 73 K CA 2.103 58.528 56.287 0.230 0.000 0.933 73 K CB -1.130 31.507 32.500 0.229 0.000 0.717 73 K HN 0.561 nan 8.250 nan 0.000 0.442 74 S N 0.998 116.709 115.700 0.019 0.000 2.382 74 S HA -0.149 4.321 4.470 0.000 0.000 0.228 74 S C 2.089 176.645 174.600 -0.074 0.000 1.027 74 S CA 1.664 59.855 58.200 -0.015 0.000 0.991 74 S CB -0.406 62.797 63.200 0.005 0.000 0.823 74 S HN 0.889 nan 8.310 nan 0.000 0.469 75 S N -0.193 115.444 115.700 -0.105 0.000 2.568 75 S HA 0.386 4.856 4.470 0.000 0.000 0.232 75 S C 0.476 174.871 174.600 -0.341 0.000 0.975 75 S CA 0.093 58.203 58.200 -0.151 0.000 0.949 75 S CB -0.330 62.834 63.200 -0.060 0.000 0.829 75 S HN 0.336 nan 8.310 nan 0.000 0.479 76 S N 1.173 116.512 115.700 -0.601 0.000 3.549 76 S HA -0.132 4.338 4.470 0.000 0.000 0.366 76 S C 0.025 173.894 174.600 -1.218 0.000 1.012 76 S CA 1.120 58.481 58.200 -1.398 0.000 1.141 76 S CB -2.034 60.652 63.200 -0.857 0.000 0.910 76 S HN 0.808 nan 8.310 nan 0.000 0.471 77 T N 1.411 115.542 114.554 -0.705 0.000 2.841 77 T HA 0.714 5.064 4.350 0.000 0.000 0.283 77 T C 0.028 174.648 174.700 -0.133 0.000 1.000 77 T CA 0.026 61.899 62.100 -0.378 0.000 0.977 77 T CB 1.883 70.546 68.868 -0.342 0.000 0.979 77 T HN 0.478 nan 8.240 nan 0.000 0.446 78 A N 2.890 125.674 122.820 -0.059 0.000 2.324 78 A HA 0.845 5.165 4.320 0.000 0.000 0.330 78 A C -1.487 176.088 177.584 -0.016 0.000 1.165 78 A CA -0.640 51.521 52.037 0.208 0.000 0.813 78 A CB 0.616 19.880 19.000 0.440 0.000 1.197 78 A HN 0.825 nan 8.150 nan 0.000 0.484 79 Y N 0.121 120.598 120.300 0.295 0.000 2.536 79 Y HA 0.693 5.243 4.550 0.000 0.000 0.347 79 Y C -0.036 175.678 175.900 -0.309 0.000 1.000 79 Y CA -0.708 57.427 58.100 0.059 0.000 1.051 79 Y CB 2.449 40.913 38.460 0.007 0.000 1.259 79 Y HN 0.733 nan 8.280 nan 0.000 0.468 80 M N 2.503 121.815 119.600 -0.479 0.000 2.267 80 M HA 0.444 4.924 4.480 0.000 0.000 0.289 80 M C -1.682 174.376 176.300 -0.404 0.000 1.043 80 M CA -0.283 54.564 55.300 -0.755 0.000 0.928 80 M CB 2.068 33.723 32.600 -1.575 0.000 1.613 80 M HN 0.858 nan 8.290 nan 0.000 0.450 81 E N 4.461 124.496 120.200 -0.275 0.000 2.263 81 E HA 0.865 5.215 4.350 0.000 0.000 0.264 81 E C -1.940 174.550 176.600 -0.183 0.000 0.923 81 E CA -0.707 55.583 56.400 -0.185 0.000 0.802 81 E CB 1.900 31.531 29.700 -0.115 0.000 1.228 81 E HN 0.803 nan 8.360 nan 0.000 0.417 82 L N 1.390 122.621 121.223 0.014 0.000 2.700 82 L HA 0.360 4.700 4.340 0.000 0.000 0.255 82 L C -0.703 176.191 176.870 0.040 0.000 0.933 82 L CA -0.644 54.217 54.840 0.035 0.000 0.920 82 L CB 2.179 44.263 42.059 0.042 0.000 1.472 82 L HN 0.808 nan 8.230 nan 0.000 0.426 83 T N -3.354 111.232 114.554 0.053 0.000 2.831 83 T HA 0.356 4.706 4.350 0.000 0.000 0.287 83 T C 0.956 175.698 174.700 0.071 0.000 1.070 83 T CA 0.049 62.178 62.100 0.049 0.000 1.010 83 T CB 1.598 70.487 68.868 0.035 0.000 1.264 83 T HN 0.642 nan 8.240 nan 0.000 0.532 84 S N -0.050 115.688 115.700 0.062 0.000 2.419 84 S HA -0.141 4.330 4.470 0.000 0.000 0.235 84 S C 1.465 176.117 174.600 0.086 0.000 1.019 84 S CA 0.958 59.203 58.200 0.074 0.000 0.982 84 S CB -0.742 62.491 63.200 0.055 0.000 0.789 84 S HN 0.702 nan 8.310 nan 0.000 0.490 85 E N 1.618 121.865 120.200 0.078 0.000 2.265 85 E HA -0.089 4.261 4.350 0.000 0.000 0.196 85 E C 0.900 177.581 176.600 0.134 0.000 0.996 85 E CA 0.889 57.342 56.400 0.087 0.000 0.832 85 E CB -0.365 29.373 29.700 0.064 0.000 0.756 85 E HN 0.667 nan 8.360 nan 0.000 0.491 86 D N 0.278 120.774 120.400 0.160 0.000 2.340 86 D HA 0.015 4.655 4.640 0.000 0.000 0.220 86 D C 0.034 176.503 176.300 0.280 0.000 1.039 86 D CA 0.181 54.335 54.000 0.258 0.000 0.866 86 D CB 0.186 41.116 40.800 0.217 0.000 0.913 86 D HN -0.133 nan 8.370 nan 0.000 0.523 87 S N 0.646 116.455 115.700 0.182 0.000 2.488 87 S HA 0.507 4.977 4.470 0.000 0.000 0.278 87 S C 0.307 174.963 174.600 0.093 0.000 1.259 87 S CA -0.274 58.021 58.200 0.160 0.000 1.061 87 S CB 1.081 64.363 63.200 0.136 0.000 0.910 87 S HN 0.365 nan 8.310 nan 0.000 0.491 88 A N 3.130 125.973 122.820 0.039 0.000 2.415 88 A HA 0.555 4.875 4.320 0.000 0.000 0.294 88 A C -1.486 175.942 177.584 -0.260 0.000 1.019 88 A CA -0.711 51.232 52.037 -0.158 0.000 0.603 88 A CB 0.421 19.221 19.000 -0.334 0.000 1.382 88 A HN 0.521 nan 8.150 nan 0.000 0.483 89 V N 0.742 120.451 119.914 -0.341 0.000 2.427 89 V HA 0.554 4.674 4.120 0.000 0.000 0.286 89 V C -1.237 174.535 176.094 -0.537 0.000 1.034 89 V CA -0.078 62.025 62.300 -0.330 0.000 0.893 89 V CB 0.966 32.599 31.823 -0.318 0.000 0.982 89 V HN 0.662 nan 8.190 nan 0.000 0.452 90 Y N 3.966 124.190 120.300 -0.126 0.000 2.341 90 Y HA 0.617 5.168 4.550 0.000 0.000 0.338 90 Y C -0.471 175.415 175.900 -0.024 0.000 0.965 90 Y CA -0.663 57.450 58.100 0.020 0.000 1.108 90 Y CB 1.481 40.025 38.460 0.140 0.000 1.180 90 Y HN 0.523 nan 8.280 nan 0.000 0.458 91 Y N 1.710 122.205 120.300 0.325 0.000 2.409 91 Y HA 0.540 5.090 4.550 0.000 0.000 0.339 91 Y C 0.199 176.040 175.900 -0.098 0.000 1.033 91 Y CA -1.385 56.816 58.100 0.168 0.000 1.094 91 Y CB 1.243 39.852 38.460 0.248 0.000 1.210 91 Y HN 0.692 nan 8.280 nan 0.000 0.456 92 c N 1.044 119.488 118.600 -0.259 0.000 2.358 92 c HA 0.952 5.522 4.570 0.000 0.000 0.342 92 c C -0.455 173.366 174.090 -0.449 0.000 1.234 92 c CA -1.103 54.682 56.329 -0.906 0.000 1.969 92 c CB 0.181 41.956 42.510 -1.225 0.000 2.346 92 c HN 0.579 nan 8.230 nan 0.000 0.525 93 V N 3.315 122.931 119.914 -0.497 0.000 2.612 93 V HA 0.476 4.596 4.120 0.000 0.000 0.301 93 V C 0.048 175.968 176.094 -0.290 0.000 1.059 93 V CA -0.484 61.517 62.300 -0.499 0.000 0.886 93 V CB 1.294 32.548 31.823 -0.947 0.000 1.007 93 V HN 0.995 nan 8.190 nan 0.000 0.426 94 R N 2.319 122.690 120.500 -0.215 0.000 2.489 94 R HA 0.420 4.760 4.340 0.000 0.000 0.287 94 R C 0.751 176.981 176.300 -0.116 0.000 1.053 94 R CA 0.365 56.363 56.100 -0.170 0.000 1.036 94 R CB 0.926 31.060 30.300 -0.276 0.000 0.966 94 R HN 1.001 nan 8.270 nan 0.000 0.432 95 G N 1.951 110.750 108.800 -0.000 0.000 2.684 95 G HA2 0.267 4.227 3.960 0.000 0.000 0.255 95 G HA3 0.267 4.227 3.960 0.000 0.000 0.255 95 G C 0.090 175.010 174.900 0.032 0.000 1.219 95 G CA -0.259 44.889 45.100 0.081 0.000 0.901 95 G HN 0.740 nan 8.290 nan 0.000 0.548 96 G N -2.398 106.418 108.800 0.026 0.000 2.535 96 G HA2 0.439 4.399 3.960 0.000 0.000 0.282 96 G HA3 0.439 4.399 3.960 0.000 0.000 0.282 96 G C 1.171 176.152 174.900 0.136 0.000 1.350 96 G CA 0.586 45.712 45.100 0.043 0.000 1.039 96 G HN 1.144 nan 8.290 nan 0.000 0.509 97 Y N -0.836 119.519 120.300 0.091 0.000 2.241 97 Y HA 0.010 4.560 4.550 0.000 0.000 0.286 97 Y C 1.649 177.469 175.900 -0.132 0.000 1.166 97 Y CA 1.837 59.923 58.100 -0.023 0.000 1.203 97 Y CB -0.479 37.973 38.460 -0.014 0.000 0.977 97 Y HN 0.378 nan 8.280 nan 0.000 0.529 98 R N -0.789 119.662 120.500 -0.081 0.000 2.750 98 R HA 0.332 4.672 4.340 0.000 0.000 0.281 98 R C -3.327 172.918 176.300 -0.090 0.000 0.972 98 R CA -3.132 52.910 56.100 -0.097 0.000 0.912 98 R CB 0.912 31.171 30.300 -0.068 0.000 1.187 98 R HN 0.038 nan 8.270 nan 0.000 0.464 99 P HA -0.009 nan 4.420 nan 0.000 0.243 99 P C -0.811 176.461 177.300 -0.046 0.000 1.134 99 P CA 0.970 63.964 63.100 -0.177 0.000 1.109 99 P CB 0.020 31.613 31.700 -0.178 0.000 1.140 100 M N 2.131 121.600 119.600 -0.218 0.000 2.484 100 M HA 0.314 4.794 4.480 0.000 0.000 0.289 100 M C 0.089 176.273 176.300 -0.193 0.000 1.206 100 M CA -0.500 54.632 55.300 -0.279 0.000 0.892 100 M CB 2.726 35.027 32.600 -0.499 0.000 1.712 100 M HN 0.000 nan 8.290 nan 0.000 0.462 101 D N -0.669 119.570 120.400 -0.267 0.000 2.403 101 D HA 0.081 4.721 4.640 0.000 0.000 0.280 101 D C -0.597 175.430 176.300 -0.455 0.000 1.091 101 D CA 0.543 54.323 54.000 -0.367 0.000 0.884 101 D CB 0.306 40.763 40.800 -0.573 0.000 1.427 101 D HN 0.422 nan 8.370 nan 0.000 0.504 102 Y N 0.313 120.549 120.300 -0.106 0.000 2.376 102 Y HA 0.438 4.988 4.550 0.000 0.000 0.326 102 Y C -0.863 174.995 175.900 -0.070 0.000 0.970 102 Y CA -1.518 56.556 58.100 -0.043 0.000 1.248 102 Y CB 0.646 39.028 38.460 -0.130 0.000 1.117 102 Y HN -0.158 nan 8.280 nan 0.000 0.476 103 W N 2.151 123.457 121.300 0.011 0.000 2.315 103 W HA 0.600 5.260 4.660 0.000 0.000 0.316 103 W C 0.847 177.383 176.519 0.029 0.000 1.211 103 W CA -0.619 56.698 57.345 -0.047 0.000 1.201 103 W CB 0.944 30.289 29.460 -0.191 0.000 1.184 103 W HN 0.668 nan 8.180 nan 0.000 0.544 104 G N 1.234 110.184 108.800 0.250 0.000 2.570 104 G HA2 0.030 3.990 3.960 0.000 0.000 0.276 104 G HA3 0.030 3.990 3.960 0.000 0.000 0.276 104 G C 0.516 175.626 174.900 0.350 0.000 1.346 104 G CA -0.322 44.908 45.100 0.218 0.000 1.034 104 G HN 0.471 nan 8.290 nan 0.000 0.512 105 Q N -0.461 119.486 119.800 0.244 0.000 2.389 105 Q HA 0.188 4.528 4.340 0.000 0.000 0.204 105 Q C 1.272 177.396 176.000 0.206 0.000 0.944 105 Q CA 0.907 56.850 55.803 0.233 0.000 0.908 105 Q CB 0.227 29.036 28.738 0.119 0.000 1.002 105 Q HN 1.124 nan 8.270 nan 0.000 0.493 106 G N 0.597 109.479 108.800 0.136 0.000 2.692 106 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 106 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 106 G C -0.694 174.174 174.900 -0.053 0.000 1.243 106 G CA -0.390 44.620 45.100 -0.149 0.000 0.782 106 G HN 0.048 nan 8.290 nan 0.000 0.625 107 T N 1.329 115.884 114.554 0.003 0.000 2.772 107 T HA 0.598 4.948 4.350 0.000 0.000 0.288 107 T C 0.468 175.220 174.700 0.087 0.000 0.994 107 T CA 0.317 62.464 62.100 0.078 0.000 0.951 107 T CB 1.491 70.454 68.868 0.159 0.000 0.933 107 T HN 1.090 nan 8.240 nan 0.000 0.447 108 S N 3.042 118.767 115.700 0.041 0.000 2.499 108 S HA 0.502 4.972 4.470 0.000 0.000 0.275 108 S C -0.227 174.434 174.600 0.102 0.000 1.257 108 S CA -0.522 57.702 58.200 0.040 0.000 1.050 108 S CB 0.142 63.342 63.200 -0.001 0.000 0.937 108 S HN 0.482 nan 8.310 nan 0.000 0.490 109 V N 5.174 125.185 119.914 0.162 0.000 2.540 109 V HA 0.483 4.603 4.120 0.000 0.000 0.302 109 V C -0.072 176.114 176.094 0.154 0.000 1.035 109 V CA -0.646 61.764 62.300 0.183 0.000 0.873 109 V CB 2.159 34.161 31.823 0.299 0.000 0.992 109 V HN 0.920 nan 8.190 nan 0.000 0.428 110 T N 4.204 118.833 114.554 0.125 0.000 2.792 110 T HA 0.523 4.873 4.350 0.000 0.000 0.280 110 T C -0.472 174.326 174.700 0.163 0.000 0.990 110 T CA -0.347 61.839 62.100 0.144 0.000 0.960 110 T CB 1.549 70.484 68.868 0.111 0.000 0.939 110 T HN 0.328 nan 8.240 nan 0.000 0.439 111 V N 3.459 123.474 119.914 0.168 0.000 2.328 111 V HA 0.770 4.890 4.120 0.000 0.000 0.278 111 V C 0.069 176.257 176.094 0.156 0.000 1.021 111 V CA -0.309 62.077 62.300 0.144 0.000 0.838 111 V CB 1.082 32.975 31.823 0.117 0.000 0.999 111 V HN 0.931 nan 8.190 nan 0.000 0.447 112 S N 2.871 118.670 115.700 0.164 0.000 2.567 112 S HA 0.373 4.844 4.470 0.000 0.000 0.270 112 S C 0.549 175.197 174.600 0.080 0.000 1.152 112 S CA 0.139 58.418 58.200 0.131 0.000 0.835 112 S CB 2.096 65.450 63.200 0.257 0.000 1.115 112 S HN 0.864 nan 8.310 nan 0.000 0.459 113 S N 1.686 117.383 115.700 -0.005 0.000 2.556 113 S HA 0.502 4.972 4.470 0.000 0.000 0.216 113 S C 0.833 175.385 174.600 -0.079 0.000 0.970 113 S CA 0.218 58.408 58.200 -0.017 0.000 0.912 113 S CB -0.118 63.066 63.200 -0.026 0.000 0.790 113 S HN 1.187 nan 8.310 nan 0.000 0.504 114 A N 2.072 124.759 122.820 -0.223 0.000 2.483 114 A HA 0.469 4.789 4.320 0.000 0.000 0.238 114 A C 0.371 177.834 177.584 -0.201 0.000 1.070 114 A CA -0.364 51.409 52.037 -0.441 0.000 0.770 114 A CB 0.253 18.538 19.000 -1.191 0.000 1.008 114 A HN 0.326 nan 8.150 nan 0.000 0.497 115 K N 0.864 121.204 120.400 -0.101 0.000 2.098 115 K HA 0.456 4.776 4.320 0.000 0.000 0.261 115 K C 0.255 177.013 176.600 0.264 0.000 0.987 115 K CA -0.488 55.853 56.287 0.091 0.000 0.916 115 K CB 1.379 33.911 32.500 0.052 0.000 1.039 115 K HN 0.799 nan 8.250 nan 0.000 0.455 116 T N 2.814 117.547 114.554 0.299 0.000 2.867 116 T HA 0.137 4.487 4.350 0.000 0.000 0.297 116 T C -0.068 174.803 174.700 0.285 0.000 0.989 116 T CA 0.473 62.778 62.100 0.341 0.000 1.159 116 T CB -0.011 68.986 68.868 0.214 0.000 0.928 116 T HN 0.618 nan 8.240 nan 0.000 0.538 117 T N 6.728 121.496 114.554 0.357 0.000 2.928 117 T HA 0.455 4.806 4.350 0.000 0.000 0.296 117 T C -2.559 172.295 174.700 0.257 0.000 1.000 117 T CA -1.273 60.977 62.100 0.251 0.000 0.989 117 T CB 2.016 71.002 68.868 0.196 0.000 1.005 117 T HN 0.319 nan 8.240 nan 0.000 0.442 118 P HA 0.313 nan 4.420 nan 0.000 0.274 118 P C -2.745 174.575 177.300 0.034 0.000 1.237 118 P CA -1.580 61.612 63.100 0.153 0.000 0.793 118 P CB -0.010 31.767 31.700 0.128 0.000 0.977 119 P HA 0.173 nan 4.420 nan 0.000 0.279 119 P C -0.498 176.745 177.300 -0.096 0.000 1.252 119 P CA -0.236 62.831 63.100 -0.056 0.000 0.811 119 P CB 0.740 32.312 31.700 -0.212 0.000 1.035 120 S N 0.104 115.718 115.700 -0.143 0.000 2.525 120 S HA 0.455 4.925 4.470 0.000 0.000 0.290 120 S C -0.284 173.983 174.600 -0.554 0.000 1.152 120 S CA -0.578 57.406 58.200 -0.359 0.000 1.072 120 S CB 0.831 63.790 63.200 -0.402 0.000 1.027 120 S HN 0.215 nan 8.310 nan 0.000 0.500 121 V N 3.994 123.540 119.914 -0.613 0.000 2.444 121 V HA 0.453 4.574 4.120 0.000 0.000 0.294 121 V C -1.434 174.389 176.094 -0.451 0.000 1.022 121 V CA -0.623 61.413 62.300 -0.440 0.000 0.850 121 V CB 0.761 32.447 31.823 -0.228 0.000 0.992 121 V HN 0.864 nan 8.190 nan 0.000 0.426 122 Y N 5.822 126.141 120.300 0.032 0.000 2.393 122 Y HA 0.564 5.114 4.550 0.000 0.000 0.341 122 Y C -2.179 173.757 175.900 0.060 0.000 0.988 122 Y CA -2.813 55.314 58.100 0.044 0.000 1.078 122 Y CB 2.530 41.018 38.460 0.047 0.000 1.203 122 Y HN 0.418 nan 8.280 nan 0.000 0.453 123 P HA 0.208 nan 4.420 nan 0.000 0.278 123 P C -1.043 176.359 177.300 0.170 0.000 1.238 123 P CA -0.188 63.025 63.100 0.189 0.000 0.794 123 P CB 1.601 33.405 31.700 0.174 0.000 0.955 124 L N 2.081 123.397 121.223 0.154 0.000 2.366 124 L HA 0.587 4.927 4.340 0.000 0.000 0.266 124 L C 0.258 177.157 176.870 0.050 0.000 1.010 124 L CA -0.661 54.240 54.840 0.101 0.000 0.879 124 L CB 1.304 43.424 42.059 0.102 0.000 1.228 124 L HN 0.375 nan 8.230 nan 0.000 0.439 125 A N 4.779 127.634 122.820 0.059 0.000 2.337 125 A HA 0.919 5.239 4.320 0.000 0.000 0.329 125 A C -2.173 175.435 177.584 0.040 0.000 1.146 125 A CA -1.309 50.751 52.037 0.038 0.000 0.800 125 A CB 0.759 19.875 19.000 0.194 0.000 1.220 125 A HN 0.434 nan 8.150 nan 0.000 0.472 135 M N 1.585 121.186 119.600 0.003 0.000 2.602 135 M HA 0.713 5.193 4.480 0.000 0.000 0.312 135 M C -0.823 175.467 176.300 -0.018 0.000 1.181 135 M CA -0.986 54.307 55.300 -0.012 0.000 0.910 135 M CB 1.838 34.423 32.600 -0.025 0.000 1.723 135 M HN 0.278 nan 8.290 nan 0.000 0.459 136 V N 1.342 121.228 119.914 -0.046 0.000 2.709 136 V HA 0.651 4.771 4.120 0.000 0.000 0.308 136 V C -0.855 175.141 176.094 -0.164 0.000 1.062 136 V CA -0.168 62.087 62.300 -0.076 0.000 0.901 136 V CB 2.399 34.198 31.823 -0.040 0.000 1.003 136 V HN 0.941 nan 8.190 nan 0.000 0.425 137 T N 7.993 122.450 114.554 -0.161 0.000 2.767 137 T HA 0.636 4.987 4.350 0.000 0.000 0.284 137 T C -0.292 174.251 174.700 -0.262 0.000 0.973 137 T CA -0.127 61.857 62.100 -0.194 0.000 0.996 137 T CB 0.818 69.627 68.868 -0.099 0.000 0.927 137 T HN 0.512 nan 8.240 nan 0.000 0.456 138 L N 1.710 122.716 121.223 -0.361 0.000 2.260 138 L HA 0.978 5.318 4.340 0.000 0.000 0.265 138 L C 0.703 177.437 176.870 -0.226 0.000 1.015 138 L CA -1.012 53.604 54.840 -0.373 0.000 0.826 138 L CB 1.934 43.644 42.059 -0.582 0.000 1.373 138 L HN 0.802 nan 8.230 nan 0.000 0.450 139 G N -1.133 107.656 108.800 -0.019 0.000 2.550 139 G HA2 0.481 4.441 3.960 0.000 0.000 0.293 139 G HA3 0.481 4.441 3.960 0.000 0.000 0.293 139 G C -2.384 172.784 174.900 0.446 0.000 1.402 139 G CA -0.370 44.867 45.100 0.228 0.000 0.784 139 G HN 0.665 nan 8.290 nan 0.000 0.482 140 c N 0.202 119.061 118.600 0.432 0.000 2.551 140 c HA 0.740 5.310 4.570 0.000 0.000 0.332 140 c C -1.191 173.014 174.090 0.191 0.000 1.139 140 c CA -0.707 55.773 56.329 0.252 0.000 1.328 140 c CB 0.355 42.910 42.510 0.075 0.000 1.903 140 c HN 0.895 nan 8.230 nan 0.000 0.459 141 L N 6.924 128.248 121.223 0.168 0.000 2.280 141 L HA 0.712 5.052 4.340 0.000 0.000 0.287 141 L C -0.619 176.316 176.870 0.108 0.000 1.023 141 L CA 0.078 55.024 54.840 0.176 0.000 0.819 141 L CB 1.530 43.736 42.059 0.245 0.000 1.212 141 L HN 0.549 nan 8.230 nan 0.000 0.420 142 V N 5.876 125.851 119.914 0.101 0.000 2.294 142 V HA 0.452 4.572 4.120 0.000 0.000 0.272 142 V C 0.066 176.272 176.094 0.187 0.000 1.027 142 V CA -0.637 61.693 62.300 0.050 0.000 0.823 142 V CB 0.815 32.631 31.823 -0.010 0.000 1.030 142 V HN 0.749 nan 8.190 nan 0.000 0.457 143 K N 2.956 123.435 120.400 0.131 0.000 2.267 143 K HA 0.660 4.980 4.320 0.000 0.000 0.246 143 K C 0.819 177.521 176.600 0.169 0.000 0.954 143 K CA 0.057 56.455 56.287 0.185 0.000 0.824 143 K CB 1.753 34.389 32.500 0.226 0.000 1.167 143 K HN 0.842 nan 8.250 nan 0.000 0.431 144 G N 2.624 111.496 108.800 0.120 0.000 2.295 144 G HA2 -0.277 3.683 3.960 0.000 0.000 0.287 144 G HA3 -0.277 3.683 3.960 0.000 0.000 0.287 144 G C -0.656 174.305 174.900 0.102 0.000 1.055 144 G CA 1.153 46.296 45.100 0.071 0.000 0.922 144 G HN 0.611 nan 8.290 nan 0.000 0.503 145 Y N -2.361 117.968 120.300 0.049 0.000 2.602 145 Y HA 0.889 5.439 4.550 0.000 0.000 0.330 145 Y C -0.406 175.645 175.900 0.250 0.000 1.114 145 Y CA -3.112 54.975 58.100 -0.020 0.000 1.182 145 Y CB 1.457 39.685 38.460 -0.387 0.000 1.305 145 Y HN 0.453 nan 8.280 nan 0.000 0.502 146 F N 2.566 122.660 119.950 0.239 0.000 2.669 146 F HA 0.545 5.072 4.527 0.000 0.000 0.315 146 F C -3.077 172.993 175.800 0.449 0.000 1.109 146 F CA -1.849 56.350 58.000 0.332 0.000 1.028 146 F CB 2.140 41.227 39.000 0.145 0.000 1.287 146 F HN 0.471 nan 8.300 nan 0.000 0.452 147 P HA 0.269 nan 4.420 nan 0.000 0.310 147 P C -0.984 176.304 177.300 -0.019 0.000 1.309 147 P CA -0.271 62.426 63.100 -0.671 0.000 0.769 147 P CB 1.312 32.588 31.700 -0.708 0.000 1.327 148 E N 0.178 120.232 120.200 -0.243 0.000 2.374 148 E HA 0.273 4.623 4.350 0.000 0.000 0.260 148 E C -1.715 174.840 176.600 -0.075 0.000 1.101 148 E CA -0.943 55.346 56.400 -0.184 0.000 0.907 148 E CB -0.031 29.423 29.700 -0.411 0.000 1.014 148 E HN 0.443 nan 8.360 nan 0.000 0.427 149 P HA 0.365 nan 4.420 nan 0.000 0.293 149 P C -0.980 176.307 177.300 -0.021 0.000 1.305 149 P CA -0.611 62.465 63.100 -0.040 0.000 0.874 149 P CB 1.433 33.096 31.700 -0.062 0.000 1.288 150 V N -3.241 116.600 119.914 -0.122 0.000 2.864 150 V HA 0.859 4.980 4.120 0.000 0.000 0.314 150 V C -0.229 175.781 176.094 -0.140 0.000 1.073 150 V CA -0.674 61.502 62.300 -0.206 0.000 0.956 150 V CB 1.179 32.699 31.823 -0.506 0.000 1.023 150 V HN 0.808 nan 8.190 nan 0.000 0.435 151 T N 0.176 114.653 114.554 -0.128 0.000 2.888 151 T HA 0.838 5.188 4.350 0.000 0.000 0.284 151 T C -0.696 173.924 174.700 -0.134 0.000 1.017 151 T CA -0.732 61.306 62.100 -0.104 0.000 1.022 151 T CB 1.624 70.443 68.868 -0.083 0.000 1.013 151 T HN 0.992 nan 8.240 nan 0.000 0.465 152 V N 2.868 122.707 119.914 -0.125 0.000 2.577 152 V HA 0.765 4.885 4.120 0.000 0.000 0.303 152 V C 0.256 176.236 176.094 -0.191 0.000 1.042 152 V CA -0.640 61.543 62.300 -0.195 0.000 0.872 152 V CB 1.772 33.492 31.823 -0.170 0.000 0.998 152 V HN 1.360 nan 8.190 nan 0.000 0.423 153 T N 0.029 114.409 114.554 -0.289 0.000 2.864 153 T HA 0.765 5.115 4.350 0.000 0.000 0.289 153 T C -1.536 172.940 174.700 -0.374 0.000 1.082 153 T CA -0.770 61.221 62.100 -0.181 0.000 1.009 153 T CB 2.056 70.876 68.868 -0.080 0.000 1.234 153 T HN 0.446 nan 8.240 nan 0.000 0.526 154 W N 0.675 121.962 121.300 -0.023 0.000 2.683 154 W HA 0.550 5.210 4.660 0.000 0.000 0.329 154 W C -0.124 176.389 176.519 -0.009 0.000 1.037 154 W CA -0.426 56.910 57.345 -0.016 0.000 1.232 154 W CB 1.136 30.581 29.460 -0.026 0.000 1.390 154 W HN 0.827 nan 8.180 nan 0.000 0.465 155 N N 1.798 120.624 118.700 0.211 0.000 2.716 155 N HA -0.237 4.503 4.740 0.000 0.000 0.250 155 N C 0.145 175.701 175.510 0.077 0.000 1.033 155 N CA 1.680 54.810 53.050 0.132 0.000 0.727 155 N CB -1.630 36.944 38.487 0.144 0.000 0.950 155 N HN 0.503 nan 8.380 nan 0.000 0.541 156 S N -2.608 113.114 115.700 0.037 0.000 3.614 156 S HA -0.128 4.342 4.470 0.000 0.000 0.360 156 S C 1.437 176.052 174.600 0.025 0.000 1.023 156 S CA 1.803 60.010 58.200 0.011 0.000 1.114 156 S CB -1.550 61.654 63.200 0.006 0.000 0.907 156 S HN 1.549 nan 8.310 nan 0.000 0.470 157 G N -0.763 108.067 108.800 0.050 0.000 2.234 157 G HA2 -0.334 3.626 3.960 0.000 0.000 0.235 157 G HA3 -0.334 3.626 3.960 0.000 0.000 0.235 157 G C 0.873 175.803 174.900 0.051 0.000 0.997 157 G CA 0.572 45.701 45.100 0.048 0.000 0.623 157 G HN 0.866 nan 8.290 nan 0.000 0.514 158 S N -0.219 115.515 115.700 0.057 0.000 2.447 158 S HA 0.206 4.676 4.470 0.000 0.000 0.233 158 S C 0.997 175.626 174.600 0.049 0.000 1.006 158 S CA 0.563 58.791 58.200 0.047 0.000 0.957 158 S CB 0.015 63.244 63.200 0.049 0.000 0.773 158 S HN 0.458 nan 8.310 nan 0.000 0.507 159 L N 2.030 123.300 121.223 0.079 0.000 2.277 159 L HA 0.292 4.632 4.340 0.000 0.000 0.284 159 L C 0.712 177.615 176.870 0.056 0.000 1.028 159 L CA -0.338 54.535 54.840 0.055 0.000 0.835 159 L CB 1.356 43.463 42.059 0.080 0.000 1.215 159 L HN 0.229 nan 8.230 nan 0.000 0.425 160 S N -0.667 115.036 115.700 0.006 0.000 2.830 160 S HA 0.102 4.572 4.470 0.000 0.000 0.249 160 S C 0.733 175.300 174.600 -0.054 0.000 1.084 160 S CA -0.120 58.079 58.200 -0.002 0.000 0.852 160 S CB 0.341 63.541 63.200 0.001 0.000 0.802 160 S HN 0.525 nan 8.310 nan 0.000 0.481 161 S N 0.746 116.404 115.700 -0.071 0.000 2.617 161 S HA 0.622 5.092 4.470 0.000 0.000 0.269 161 S C 1.222 175.729 174.600 -0.157 0.000 1.292 161 S CA 0.082 58.220 58.200 -0.103 0.000 1.010 161 S CB 0.517 63.672 63.200 -0.076 0.000 0.944 161 S HN 1.659 nan 8.310 nan 0.000 0.536 162 G N -0.452 108.224 108.800 -0.208 0.000 2.148 162 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 162 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 162 G C -0.092 174.592 174.900 -0.360 0.000 0.981 162 G CA 0.115 45.061 45.100 -0.257 0.000 0.670 162 G HN 1.084 nan 8.290 nan 0.000 0.528 163 V N 1.733 121.420 119.914 -0.379 0.000 2.483 163 V HA 0.650 4.770 4.120 0.000 0.000 0.295 163 V C -0.156 175.667 176.094 -0.452 0.000 1.035 163 V CA -0.921 61.177 62.300 -0.337 0.000 0.896 163 V CB 1.748 33.491 31.823 -0.134 0.000 0.986 163 V HN 0.341 nan 8.190 nan 0.000 0.447 164 H N 1.981 120.971 119.070 -0.134 0.000 2.823 164 H HA 0.416 4.972 4.556 0.000 0.000 0.332 164 H C -0.603 174.497 175.328 -0.380 0.000 0.980 164 H CA -0.386 55.466 56.048 -0.328 0.000 1.286 164 H CB 2.060 31.549 29.762 -0.455 0.000 1.541 164 H HN 0.533 nan 8.280 nan 0.000 0.521 165 T N 5.167 119.585 114.554 -0.227 0.000 2.756 165 T HA 0.300 4.651 4.350 0.000 0.000 0.290 165 T C 0.160 174.714 174.700 -0.243 0.000 0.985 165 T CA -0.507 61.532 62.100 -0.101 0.000 0.955 165 T CB -0.048 68.831 68.868 0.018 0.000 0.930 165 T HN 0.174 nan 8.240 nan 0.000 0.451 166 F N 4.076 124.094 119.950 0.113 0.000 2.412 166 F HA 0.369 4.896 4.527 0.000 0.000 0.348 166 F C -1.676 174.170 175.800 0.077 0.000 1.102 166 F CA -2.497 55.553 58.000 0.084 0.000 1.196 166 F CB 0.012 39.057 39.000 0.075 0.000 1.144 166 F HN 0.330 nan 8.300 nan 0.000 0.541 167 P HA 0.070 nan 4.420 nan 0.000 0.264 167 P C -0.679 176.727 177.300 0.176 0.000 1.183 167 P CA -0.110 63.077 63.100 0.144 0.000 0.763 167 P CB 0.418 32.190 31.700 0.120 0.000 0.807 168 A N 2.958 125.867 122.820 0.148 0.000 2.425 168 A HA 0.452 4.772 4.320 0.000 0.000 0.242 168 A C 0.054 177.772 177.584 0.223 0.000 1.077 168 A CA -0.131 52.020 52.037 0.189 0.000 0.781 168 A CB -0.024 19.055 19.000 0.131 0.000 1.020 168 A HN 0.467 nan 8.150 nan 0.000 0.494 169 V N 0.431 120.487 119.914 0.237 0.000 2.588 169 V HA 0.668 4.788 4.120 0.000 0.000 0.304 169 V C -0.484 175.702 176.094 0.154 0.000 1.042 169 V CA -1.017 61.396 62.300 0.188 0.000 0.877 169 V CB 1.099 32.985 31.823 0.104 0.000 0.996 169 V HN 0.855 nan 8.190 nan 0.000 0.425 170 L N 3.965 125.223 121.223 0.057 0.000 2.371 170 L HA 0.764 5.104 4.340 0.000 0.000 0.272 170 L C 0.246 177.037 176.870 -0.132 0.000 1.124 170 L CA 1.045 55.750 54.840 -0.225 0.000 0.816 170 L CB 1.057 42.894 42.059 -0.372 0.000 1.129 170 L HN 1.225 nan 8.230 nan 0.000 0.448 171 Q N 2.572 122.276 119.800 -0.160 0.000 2.296 171 Q HA 0.510 4.851 4.340 0.000 0.000 0.254 171 Q C 0.110 176.038 176.000 -0.121 0.000 0.936 171 Q CA -0.012 55.731 55.803 -0.101 0.000 0.834 171 Q CB 0.769 29.474 28.738 -0.055 0.000 1.340 171 Q HN 0.731 nan 8.270 nan 0.000 0.428 172 S N 2.290 117.922 115.700 -0.114 0.000 3.628 172 S HA -0.165 4.306 4.470 0.000 0.000 0.373 172 S C 0.306 174.802 174.600 -0.172 0.000 0.968 172 S CA 1.200 59.330 58.200 -0.118 0.000 1.215 172 S CB -1.181 61.969 63.200 -0.084 0.000 0.912 172 S HN 1.305 nan 8.310 nan 0.000 0.495 173 D N -1.880 118.377 120.400 -0.238 0.000 2.946 173 D HA -0.193 4.447 4.640 0.000 0.000 0.202 173 D C -0.142 175.918 176.300 -0.399 0.000 1.068 173 D CA 1.849 55.622 54.000 -0.378 0.000 1.011 173 D CB -0.901 39.673 40.800 -0.376 0.000 1.105 173 D HN 0.659 nan 8.370 nan 0.000 0.425 174 L N -0.212 120.852 121.223 -0.264 0.000 2.370 174 L HA 0.512 4.852 4.340 0.000 0.000 0.266 174 L C -0.115 176.598 176.870 -0.262 0.000 1.002 174 L CA -1.073 53.662 54.840 -0.174 0.000 0.818 174 L CB 1.406 43.411 42.059 -0.089 0.000 1.325 174 L HN -0.198 nan 8.230 nan 0.000 0.418 175 Y N 0.167 120.274 120.300 -0.321 0.000 2.335 175 Y HA 0.507 5.057 4.550 0.000 0.000 0.323 175 Y C 0.399 176.035 175.900 -0.440 0.000 1.224 175 Y CA -0.256 57.556 58.100 -0.479 0.000 1.241 175 Y CB 1.932 39.870 38.460 -0.870 0.000 1.235 175 Y HN 0.379 nan 8.280 nan 0.000 0.492 176 T N 4.128 118.706 114.554 0.039 0.000 2.916 176 T HA 0.596 4.946 4.350 0.000 0.000 0.298 176 T C -1.558 173.273 174.700 0.219 0.000 1.031 176 T CA -0.692 61.491 62.100 0.139 0.000 0.993 176 T CB 1.083 70.013 68.868 0.102 0.000 1.045 176 T HN 0.569 nan 8.240 nan 0.000 0.454 177 L N 2.501 123.893 121.223 0.282 0.000 2.409 177 L HA 0.893 5.233 4.340 0.000 0.000 0.262 177 L C -0.777 176.225 176.870 0.221 0.000 0.992 177 L CA -0.461 54.533 54.840 0.257 0.000 0.817 177 L CB 2.055 44.283 42.059 0.282 0.000 1.350 177 L HN 0.795 nan 8.230 nan 0.000 0.411 178 S N 1.633 117.488 115.700 0.259 0.000 2.634 178 S HA 0.837 5.307 4.470 0.000 0.000 0.296 178 S C -0.832 174.027 174.600 0.432 0.000 1.104 178 S CA -0.674 57.694 58.200 0.280 0.000 0.920 178 S CB 1.826 65.137 63.200 0.186 0.000 1.111 178 S HN 0.738 nan 8.310 nan 0.000 0.493 179 S N 0.677 116.634 115.700 0.428 0.000 2.572 179 S HA 0.696 5.166 4.470 0.000 0.000 0.274 179 S C -0.911 173.993 174.600 0.506 0.000 1.150 179 S CA -0.454 58.036 58.200 0.484 0.000 0.944 179 S CB 1.126 64.598 63.200 0.453 0.000 1.071 179 S HN 1.388 nan 8.310 nan 0.000 0.479 180 S N 2.744 118.678 115.700 0.390 0.000 2.578 180 S HA 0.878 5.348 4.470 0.000 0.000 0.301 180 S C -0.791 173.693 174.600 -0.193 0.000 1.091 180 S CA -0.748 57.540 58.200 0.147 0.000 1.032 180 S CB 1.646 64.987 63.200 0.235 0.000 1.064 180 S HN 1.160 nan 8.310 nan 0.000 0.508 181 V N 1.610 121.220 119.914 -0.508 0.000 2.686 181 V HA 0.676 4.796 4.120 0.000 0.000 0.306 181 V C -1.104 174.711 176.094 -0.465 0.000 1.065 181 V CA -0.163 61.721 62.300 -0.694 0.000 0.894 181 V CB 2.203 33.181 31.823 -1.409 0.000 1.004 181 V HN 1.129 nan 8.190 nan 0.000 0.424 182 T N 6.486 120.844 114.554 -0.327 0.000 2.770 182 T HA 0.667 5.017 4.350 0.000 0.000 0.283 182 T C -0.396 174.184 174.700 -0.199 0.000 0.988 182 T CA -0.269 61.695 62.100 -0.226 0.000 0.957 182 T CB 1.204 69.990 68.868 -0.137 0.000 0.930 182 T HN 1.073 nan 8.240 nan 0.000 0.443 183 V N 1.627 121.435 119.914 -0.178 0.000 3.074 183 V HA 0.795 4.915 4.120 0.000 0.000 0.314 183 V C -3.086 172.980 176.094 -0.047 0.000 1.117 183 V CA -3.518 58.717 62.300 -0.110 0.000 1.014 183 V CB 1.637 33.398 31.823 -0.105 0.000 1.057 183 V HN 0.421 nan 8.190 nan 0.000 0.438 184 P HA 0.183 nan 4.420 nan 0.000 0.267 184 P C 0.936 178.271 177.300 0.057 0.000 1.205 184 P CA 0.483 63.593 63.100 0.017 0.000 0.765 184 P CB 0.916 32.628 31.700 0.020 0.000 0.828 185 S N 0.833 116.569 115.700 0.060 0.000 2.399 185 S HA -0.162 4.308 4.470 0.000 0.000 0.231 185 S C 1.832 176.504 174.600 0.121 0.000 1.022 185 S CA 1.441 59.706 58.200 0.109 0.000 0.983 185 S CB -0.994 62.256 63.200 0.084 0.000 0.803 185 S HN 0.361 nan 8.310 nan 0.000 0.480 186 S N 1.886 117.631 115.700 0.076 0.000 2.382 186 S HA -0.092 4.379 4.470 0.000 0.000 0.228 186 S C 2.304 176.944 174.600 0.067 0.000 1.027 186 S CA 1.602 59.836 58.200 0.058 0.000 0.991 186 S CB -0.815 62.406 63.200 0.036 0.000 0.823 186 S HN 0.927 nan 8.310 nan 0.000 0.469 187 T N -2.490 112.118 114.554 0.090 0.000 3.035 187 T HA -0.057 4.293 4.350 0.000 0.000 0.268 187 T C 0.068 174.868 174.700 0.166 0.000 1.109 187 T CA 0.240 62.400 62.100 0.101 0.000 1.119 187 T CB -0.164 68.760 68.868 0.094 0.000 0.900 187 T HN 0.451 nan 8.240 nan 0.000 0.503 188 W N 2.616 123.914 121.300 -0.004 0.000 2.632 188 W HA 0.550 5.210 4.660 0.000 0.000 0.328 188 W C -2.325 174.197 176.519 0.004 0.000 1.044 188 W CA -2.472 54.874 57.345 0.001 0.000 1.225 188 W CB 2.101 31.558 29.460 -0.006 0.000 1.396 188 W HN -0.174 nan 8.180 nan 0.000 0.499 189 P HA -0.006 nan 4.420 nan 0.000 0.257 189 P C 0.952 178.002 177.300 -0.416 0.000 1.325 189 P CA 0.589 62.975 63.100 -1.189 0.000 0.850 189 P CB 0.218 31.035 31.700 -1.472 0.000 1.324 190 S N -0.388 115.185 115.700 -0.211 0.000 2.399 190 S HA -0.112 4.358 4.470 0.000 0.000 0.231 190 S C 0.767 175.344 174.600 -0.038 0.000 1.022 190 S CA 0.697 58.836 58.200 -0.103 0.000 0.983 190 S CB -0.701 62.465 63.200 -0.057 0.000 0.803 190 S HN 0.300 nan 8.310 nan 0.000 0.480 191 E N 2.496 122.705 120.200 0.016 0.000 2.133 191 E HA 0.338 4.688 4.350 0.000 0.000 0.274 191 E C -0.365 176.324 176.600 0.149 0.000 0.930 191 E CA -0.467 55.977 56.400 0.073 0.000 0.770 191 E CB 1.484 31.237 29.700 0.088 0.000 1.104 191 E HN 0.468 nan 8.360 nan 0.000 0.403 192 T N -0.654 113.978 114.554 0.130 0.000 2.926 192 T HA 0.246 4.596 4.350 0.000 0.000 0.307 192 T C 0.162 175.014 174.700 0.253 0.000 1.059 192 T CA -0.640 61.576 62.100 0.194 0.000 1.122 192 T CB 0.669 69.616 68.868 0.131 0.000 0.972 192 T HN 0.097 nan 8.240 nan 0.000 0.545 193 V N 3.184 123.301 119.914 0.337 0.000 2.531 193 V HA 0.572 4.692 4.120 0.000 0.000 0.301 193 V C 0.039 176.339 176.094 0.343 0.000 1.034 193 V CA -0.727 61.758 62.300 0.309 0.000 0.865 193 V CB 2.085 34.032 31.823 0.205 0.000 0.995 193 V HN 1.189 nan 8.190 nan 0.000 0.424 194 T N 3.484 118.237 114.554 0.330 0.000 2.886 194 T HA 0.423 4.773 4.350 0.000 0.000 0.292 194 T C -0.322 174.399 174.700 0.035 0.000 1.012 194 T CA -0.448 61.767 62.100 0.191 0.000 0.982 194 T CB 1.293 70.221 68.868 0.099 0.000 1.018 194 T HN 0.952 nan 8.240 nan 0.000 0.451 195 c N 2.729 121.147 118.600 -0.303 0.000 2.341 195 c HA 0.775 5.345 4.570 0.000 0.000 0.338 195 c C -0.115 173.703 174.090 -0.454 0.000 1.257 195 c CA -1.210 54.593 56.329 -0.878 0.000 1.883 195 c CB -0.814 40.862 42.510 -1.390 0.000 2.334 195 c HN 0.900 nan 8.230 nan 0.000 0.524 196 N N 1.555 120.000 118.700 -0.425 0.000 2.446 196 N HA 0.611 5.351 4.740 0.000 0.000 0.265 196 N C -1.102 174.252 175.510 -0.260 0.000 0.975 196 N CA -0.477 52.423 53.050 -0.250 0.000 0.928 196 N CB 1.841 40.227 38.487 -0.168 0.000 1.160 196 N HN 0.638 nan 8.380 nan 0.000 0.495 197 V N 1.069 120.855 119.914 -0.212 0.000 2.495 197 V HA 0.860 4.980 4.120 0.000 0.000 0.298 197 V C -0.331 175.676 176.094 -0.145 0.000 1.031 197 V CA -0.740 61.441 62.300 -0.199 0.000 0.871 197 V CB 1.398 33.095 31.823 -0.210 0.000 0.988 197 V HN 0.802 nan 8.190 nan 0.000 0.432 198 A N 2.885 125.625 122.820 -0.132 0.000 2.371 198 A HA 0.724 5.044 4.320 0.000 0.000 0.311 198 A C -0.825 176.722 177.584 -0.061 0.000 1.068 198 A CA -0.495 51.490 52.037 -0.088 0.000 0.744 198 A CB 1.134 20.085 19.000 -0.082 0.000 1.239 198 A HN 0.994 nan 8.150 nan 0.000 0.435 199 H N 4.209 123.185 119.070 -0.156 0.000 2.716 199 H HA 0.284 4.840 4.556 0.000 0.000 0.260 199 H C -2.297 172.976 175.328 -0.092 0.000 1.280 199 H CA -1.903 54.048 56.048 -0.163 0.000 1.506 199 H CB 1.534 31.192 29.762 -0.175 0.000 1.514 199 H HN 0.382 nan 8.280 nan 0.000 0.502 200 P HA -0.173 nan 4.420 nan 0.000 0.216 200 P C 1.416 178.540 177.300 -0.292 0.000 1.150 200 P CA 1.794 64.769 63.100 -0.210 0.000 0.843 200 P CB 0.220 31.832 31.700 -0.146 0.000 0.787 201 A N -0.069 122.445 122.820 -0.510 0.000 1.972 201 A HA -0.156 4.164 4.320 0.000 0.000 0.219 201 A C 2.106 179.521 177.584 -0.281 0.000 1.169 201 A CA 2.197 53.999 52.037 -0.391 0.000 0.635 201 A CB -1.329 17.439 19.000 -0.387 0.000 0.810 201 A HN 0.367 nan 8.150 nan 0.000 0.446 202 S N -1.967 113.517 115.700 -0.360 0.000 2.572 202 S HA 0.301 4.771 4.470 0.000 0.000 0.228 202 S C 0.463 175.042 174.600 -0.035 0.000 0.963 202 S CA 0.611 58.783 58.200 -0.047 0.000 0.939 202 S CB -0.352 62.963 63.200 0.192 0.000 0.804 202 S HN 0.625 nan 8.310 nan 0.000 0.480 203 S N 1.241 116.886 115.700 -0.092 0.000 3.550 203 S HA -0.125 4.345 4.470 0.000 0.000 0.372 203 S C -0.047 174.539 174.600 -0.023 0.000 0.966 203 S CA 0.956 59.123 58.200 -0.055 0.000 1.229 203 S CB -1.950 61.228 63.200 -0.036 0.000 0.917 203 S HN 0.788 nan 8.310 nan 0.000 0.496 204 T N 2.058 116.605 114.554 -0.011 0.000 2.841 204 T HA 0.559 4.909 4.350 0.000 0.000 0.283 204 T C -0.178 174.514 174.700 -0.013 0.000 1.000 204 T CA -0.692 61.414 62.100 0.009 0.000 0.977 204 T CB 1.647 70.549 68.868 0.057 0.000 0.979 204 T HN 0.206 nan 8.240 nan 0.000 0.446 205 K N 1.768 122.151 120.400 -0.028 0.000 2.422 205 K HA 0.782 5.102 4.320 0.000 0.000 0.251 205 K C -1.490 175.078 176.600 -0.054 0.000 0.933 205 K CA -0.871 55.388 56.287 -0.048 0.000 0.798 205 K CB 2.588 35.060 32.500 -0.047 0.000 1.238 205 K HN 0.286 nan 8.250 nan 0.000 0.428 206 V N 1.975 121.843 119.914 -0.077 0.000 2.686 206 V HA 0.304 4.424 4.120 0.000 0.000 0.306 206 V C -1.264 174.772 176.094 -0.096 0.000 1.065 206 V CA -0.993 61.259 62.300 -0.080 0.000 0.894 206 V CB 2.200 33.964 31.823 -0.098 0.000 1.004 206 V HN 0.738 nan 8.190 nan 0.000 0.424 207 D N 3.363 123.719 120.400 -0.073 0.000 2.391 207 D HA 0.517 5.157 4.640 0.000 0.000 0.245 207 D C -0.630 175.641 176.300 -0.049 0.000 1.069 207 D CA -0.568 53.388 54.000 -0.074 0.000 0.831 207 D CB 2.715 43.487 40.800 -0.046 0.000 1.204 207 D HN 0.434 nan 8.370 nan 0.000 0.503 208 K N 1.909 122.274 120.400 -0.059 0.000 2.535 208 K HA 0.207 4.527 4.320 0.000 0.000 0.253 208 K C -0.762 175.865 176.600 0.045 0.000 0.953 208 K CA -0.760 55.523 56.287 -0.007 0.000 0.863 208 K CB 1.272 33.759 32.500 -0.021 0.000 1.111 208 K HN 0.147 nan 8.250 nan 0.000 0.431 209 K N 5.486 125.937 120.400 0.085 0.000 2.249 209 K HA 0.241 4.561 4.320 0.000 0.000 0.280 209 K C -0.383 176.337 176.600 0.200 0.000 1.033 209 K CA -0.572 55.803 56.287 0.147 0.000 0.946 209 K CB 0.549 33.124 32.500 0.126 0.000 1.005 209 K HN 0.548 nan 8.250 nan 0.000 0.469 210 I N 6.371 127.116 120.570 0.290 0.000 2.312 210 I HA 0.093 4.263 4.170 0.000 0.000 0.291 210 I C 0.208 176.618 176.117 0.488 0.000 1.031 210 I CA -0.492 61.008 61.300 0.333 0.000 1.293 210 I CB 0.446 38.613 38.000 0.278 0.000 1.403 210 I HN 0.405 nan 8.210 nan 0.000 0.484 211 V N 5.561 125.702 119.914 0.378 0.000 2.815 211 V HA 0.685 4.805 4.120 0.000 0.000 0.314 211 V C -2.556 173.749 176.094 0.351 0.000 1.064 211 V CA -2.467 60.025 62.300 0.321 0.000 0.952 211 V CB 1.365 33.273 31.823 0.140 0.000 1.020 211 V HN 0.475 nan 8.190 nan 0.000 0.439 212 P HA 0.209 nan 4.420 nan 0.000 0.265 212 P C 0.046 177.429 177.300 0.139 0.000 1.187 212 P CA 0.108 63.307 63.100 0.165 0.000 0.766 212 P CB 0.350 31.963 31.700 -0.144 0.000 0.820 213 R N 0.000 120.596 120.500 0.159 0.000 2.786 213 R HA 0.000 4.340 4.340 0.000 0.000 0.208 213 R CA 0.000 56.161 56.100 0.102 0.000 0.921 213 R CB 0.000 30.357 30.300 0.095 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535