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 3egl_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXPVRVIVDS SACLPTHVAE DLDITVINLH VXNNGEERST SGLSSLELAA DATA SEQUENCE SYARQLERGG DDGVLALHIS XELSSTWSAA VTAAAVFDDD SVRVVDTSSL DATA SEQUENCE GXAVGAAAXA AARXAXDGAS LQECYDIAVD TLXRSETWIY LHRIDEIWXS DATA SEQUENCE GRISTATAXV STALATRPIX RFNGGRXEIA AXTRTQSXAF AXLVELAQIR DATA SEQUENCE ADGEPVFIAI GQNEAREAAX QLEELLRNAL PEGSSFXSVD IDPTLAVHSG DATA SEQUENCE PGAVSVSAVF ANQA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.576 177.584 -0.014 0.000 1.274 0 A CA 0.000 52.029 52.037 -0.012 0.000 0.836 0 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 V N 1.831 121.724 119.914 -0.035 0.000 2.814 3 V HA 0.041 4.162 4.120 0.001 0.000 0.307 3 V C 0.817 176.882 176.094 -0.048 0.000 1.089 3 V CA 0.382 62.656 62.300 -0.044 0.000 1.212 3 V CB -0.116 31.683 31.823 -0.040 0.000 0.912 3 V HN 0.379 nan 8.190 nan 0.000 0.497 4 R N 3.175 123.639 120.500 -0.060 0.000 2.460 4 R HA 0.626 4.967 4.340 0.001 0.000 0.303 4 R C -1.200 175.059 176.300 -0.068 0.000 0.968 4 R CA -0.700 55.365 56.100 -0.058 0.000 0.889 4 R CB 1.894 32.160 30.300 -0.057 0.000 1.123 4 R HN 0.494 nan 8.270 nan 0.000 0.455 5 V N 5.126 125.005 119.914 -0.058 0.000 2.435 5 V HA 0.510 4.631 4.120 0.001 0.000 0.290 5 V C 0.136 176.197 176.094 -0.056 0.000 1.030 5 V CA -0.598 61.662 62.300 -0.066 0.000 0.881 5 V CB 1.739 33.523 31.823 -0.063 0.000 0.983 5 V HN 0.605 nan 8.190 nan 0.000 0.445 6 I N 5.312 125.840 120.570 -0.070 0.000 2.533 6 I HA 0.695 4.866 4.170 0.001 0.000 0.290 6 I C -0.415 175.644 176.117 -0.097 0.000 1.056 6 I CA -0.846 60.433 61.300 -0.034 0.000 1.057 6 I CB 2.126 40.156 38.000 0.049 0.000 1.240 6 I HN 0.531 nan 8.210 nan 0.000 0.423 7 V N 1.321 121.202 119.914 -0.056 0.000 3.164 7 V HA 0.725 4.845 4.120 0.001 0.000 0.313 7 V C -1.033 175.093 176.094 0.052 0.000 1.188 7 V CA -0.689 61.564 62.300 -0.079 0.000 1.058 7 V CB 2.050 33.842 31.823 -0.052 0.000 1.110 7 V HN 0.837 nan 8.190 nan 0.000 0.453 8 D N -0.370 120.103 120.400 0.121 0.000 2.494 8 D HA 0.471 5.111 4.640 0.001 0.000 0.259 8 D C 1.200 177.535 176.300 0.058 0.000 1.109 8 D CA 0.081 54.166 54.000 0.141 0.000 1.040 8 D CB 1.440 42.374 40.800 0.224 0.000 1.175 8 D HN 0.752 nan 8.370 nan 0.000 0.584 9 S N -0.644 115.074 115.700 0.031 0.000 2.423 9 S HA -0.209 4.262 4.470 0.001 0.000 0.231 9 S C 1.847 176.458 174.600 0.018 0.000 1.014 9 S CA 0.968 59.176 58.200 0.013 0.000 0.965 9 S CB -1.126 62.072 63.200 -0.003 0.000 0.785 9 S HN 0.584 nan 8.310 nan 0.000 0.495 10 S N 2.314 118.030 115.700 0.026 0.000 2.465 10 S HA 0.064 4.534 4.470 0.001 0.000 0.241 10 S C 1.926 176.529 174.600 0.005 0.000 1.000 10 S CA 0.729 58.941 58.200 0.020 0.000 0.964 10 S CB -0.846 62.367 63.200 0.022 0.000 0.763 10 S HN 0.812 nan 8.310 nan 0.000 0.512 11 A N 0.244 123.067 122.820 0.006 0.000 2.125 11 A HA 0.117 4.437 4.320 0.001 0.000 0.219 11 A C 1.699 179.281 177.584 -0.003 0.000 1.156 11 A CA 0.798 52.830 52.037 -0.009 0.000 0.671 11 A CB -1.478 17.513 19.000 -0.016 0.000 0.794 11 A HN 1.172 nan 8.150 nan 0.000 0.459 12 C N -2.356 116.947 119.300 0.005 0.000 4.358 12 C HA -0.142 4.318 4.460 0.001 0.000 0.287 12 C C 0.648 175.640 174.990 0.004 0.000 1.414 12 C CA -0.077 58.947 59.018 0.011 0.000 1.949 12 C CB -3.051 24.701 27.740 0.020 0.000 1.274 12 C HN 0.584 nan 8.230 nan 0.000 0.793 13 L N 1.243 122.460 121.223 -0.009 0.000 2.453 13 L HA 0.251 4.591 4.340 0.001 0.000 0.272 13 L C -1.450 175.396 176.870 -0.039 0.000 1.182 13 L CA -0.947 53.876 54.840 -0.028 0.000 0.858 13 L CB 0.247 42.281 42.059 -0.043 0.000 1.120 13 L HN 0.018 nan 8.230 nan 0.000 0.474 14 P HA 0.024 nan 4.420 nan 0.000 0.266 14 P C 0.669 177.893 177.300 -0.126 0.000 1.195 14 P CA -0.066 62.987 63.100 -0.078 0.000 0.768 14 P CB 0.658 32.276 31.700 -0.137 0.000 0.838 15 T N 1.065 115.606 114.554 -0.022 0.000 2.635 15 T HA -0.234 4.117 4.350 0.001 0.000 0.267 15 T C 1.573 176.262 174.700 -0.019 0.000 1.040 15 T CA 1.912 64.013 62.100 0.002 0.000 1.156 15 T CB -0.910 67.990 68.868 0.054 0.000 0.863 15 T HN 0.646 nan 8.240 nan 0.000 0.430 16 H N 0.555 119.632 119.070 0.012 0.000 2.423 16 H HA 0.058 4.614 4.556 0.001 0.000 0.297 16 H C 2.171 177.505 175.328 0.010 0.000 1.075 16 H CA 1.096 57.150 56.048 0.011 0.000 1.342 16 H CB -0.974 28.795 29.762 0.011 0.000 1.395 16 H HN 0.264 nan 8.280 nan 0.000 0.530 17 V N 2.037 121.567 119.914 -0.639 0.000 2.307 17 V HA -0.218 3.903 4.120 0.001 0.000 0.245 17 V C 3.271 179.277 176.094 -0.145 0.000 1.045 17 V CA 1.742 63.843 62.300 -0.333 0.000 1.024 17 V CB -1.200 30.425 31.823 -0.329 0.000 0.651 17 V HN 0.640 nan 8.190 nan 0.000 0.449 18 A N -0.356 122.390 122.820 -0.123 0.000 1.883 18 A HA -0.293 4.027 4.320 0.001 0.000 0.217 18 A C 2.175 179.736 177.584 -0.039 0.000 1.186 18 A CA 2.207 54.206 52.037 -0.064 0.000 0.624 18 A CB -0.554 18.418 19.000 -0.046 0.000 0.822 18 A HN 0.631 nan 8.150 nan 0.000 0.444 19 E N -0.671 119.513 120.200 -0.026 0.000 2.031 19 E HA -0.217 4.133 4.350 0.001 0.000 0.193 19 E C 1.856 178.457 176.600 0.002 0.000 0.994 19 E CA 1.087 57.487 56.400 0.000 0.000 0.800 19 E CB -0.194 29.521 29.700 0.025 0.000 0.752 19 E HN 0.610 nan 8.360 nan 0.000 0.447 20 D N 0.580 120.983 120.400 0.005 0.000 2.133 20 D HA -0.169 4.472 4.640 0.001 0.000 0.195 20 D C 1.604 177.899 176.300 -0.007 0.000 0.997 20 D CA 1.048 55.055 54.000 0.011 0.000 0.840 20 D CB 0.107 40.922 40.800 0.025 0.000 0.947 20 D HN 0.160 nan 8.370 nan 0.000 0.452 21 L N -0.480 120.729 121.223 -0.023 0.000 2.607 21 L HA 0.112 4.453 4.340 0.001 0.000 0.228 21 L C 0.424 177.278 176.870 -0.027 0.000 1.123 21 L CA -0.099 54.724 54.840 -0.029 0.000 0.890 21 L CB 0.097 42.130 42.059 -0.043 0.000 1.103 21 L HN -0.126 nan 8.230 nan 0.000 0.468 22 D N 1.401 121.788 120.400 -0.021 0.000 2.800 22 D HA -0.202 4.438 4.640 0.001 0.000 0.232 22 D C -0.116 176.170 176.300 -0.023 0.000 1.137 22 D CA 0.623 54.612 54.000 -0.018 0.000 0.718 22 D CB -0.970 39.820 40.800 -0.016 0.000 1.084 22 D HN 0.277 nan 8.370 nan 0.000 0.432 23 I N 0.740 121.293 120.570 -0.027 0.000 2.342 23 I HA 0.126 4.297 4.170 0.001 0.000 0.291 23 I C 0.957 177.064 176.117 -0.017 0.000 1.010 23 I CA -0.331 60.951 61.300 -0.029 0.000 1.308 23 I CB 1.398 39.374 38.000 -0.040 0.000 1.400 23 I HN -0.128 nan 8.210 nan 0.000 0.488 24 T N 6.086 120.635 114.554 -0.009 0.000 2.794 24 T HA 0.283 4.634 4.350 0.001 0.000 0.296 24 T C -0.016 174.693 174.700 0.015 0.000 0.949 24 T CA -0.390 61.715 62.100 0.009 0.000 1.101 24 T CB 0.995 69.877 68.868 0.024 0.000 0.905 24 T HN 0.203 nan 8.240 nan 0.000 0.516 25 V N 5.568 125.492 119.914 0.017 0.000 2.370 25 V HA 0.431 4.551 4.120 0.001 0.000 0.283 25 V C 0.084 176.197 176.094 0.031 0.000 1.023 25 V CA -0.805 61.508 62.300 0.021 0.000 0.857 25 V CB 0.947 32.775 31.823 0.008 0.000 0.985 25 V HN 0.760 nan 8.190 nan 0.000 0.443 26 I N 4.424 125.024 120.570 0.051 0.000 2.354 26 I HA 0.412 4.583 4.170 0.001 0.000 0.292 26 I C -0.027 176.085 176.117 -0.009 0.000 0.989 26 I CA -0.618 60.700 61.300 0.029 0.000 1.188 26 I CB 1.235 39.267 38.000 0.054 0.000 1.342 26 I HN 0.477 nan 8.210 nan 0.000 0.457 27 N N 6.825 125.493 118.700 -0.053 0.000 2.470 27 N HA 0.327 5.068 4.740 0.001 0.000 0.268 27 N C -0.156 175.208 175.510 -0.243 0.000 1.136 27 N CA -0.213 52.776 53.050 -0.102 0.000 0.961 27 N CB 0.932 39.370 38.487 -0.082 0.000 1.067 27 N HN 0.451 nan 8.380 nan 0.000 0.468 28 L N 2.085 123.191 121.223 -0.196 0.000 2.474 28 L HA 0.083 4.424 4.340 0.001 0.000 0.259 28 L C 0.826 177.476 176.870 -0.366 0.000 1.232 28 L CA -0.076 54.600 54.840 -0.274 0.000 0.821 28 L CB 0.220 42.232 42.059 -0.078 0.000 1.108 28 L HN 0.384 nan 8.230 nan 0.000 0.495 29 H N 0.144 119.227 119.070 0.022 0.000 2.458 29 H HA 0.461 5.017 4.556 0.001 0.000 0.330 29 H C -0.331 175.009 175.328 0.019 0.000 1.111 29 H CA -0.456 55.603 56.048 0.017 0.000 1.245 29 H CB 1.867 31.636 29.762 0.012 0.000 1.456 29 H HN 0.199 nan 8.280 nan 0.000 0.488 33 N N 1.757 120.462 118.700 0.009 0.000 2.531 33 N HA 0.718 5.459 4.740 0.001 0.000 0.268 33 N C 0.756 176.271 175.510 0.008 0.000 1.023 33 N CA 0.094 53.149 53.050 0.007 0.000 0.896 33 N CB 1.625 40.115 38.487 0.005 0.000 1.233 33 N HN 0.622 nan 8.380 nan 0.000 0.512 34 G N 2.168 110.973 108.800 0.008 0.000 2.520 34 G HA2 -0.321 3.639 3.960 0.001 0.000 0.248 34 G HA3 -0.321 3.639 3.960 0.001 0.000 0.248 34 G C 0.337 175.243 174.900 0.009 0.000 1.161 34 G CA 0.254 45.359 45.100 0.008 0.000 0.946 34 G HN 0.526 nan 8.290 nan 0.000 0.565 35 E N 0.657 120.864 120.200 0.011 0.000 2.075 35 E HA 0.159 4.510 4.350 0.001 0.000 0.190 35 E C 0.447 177.054 176.600 0.012 0.000 0.969 35 E CA 0.620 57.027 56.400 0.012 0.000 0.815 35 E CB 0.057 29.765 29.700 0.013 0.000 0.776 35 E HN 0.388 nan 8.360 nan 0.000 0.457 36 E N 1.590 121.797 120.200 0.013 0.000 2.331 36 E HA 0.219 4.570 4.350 0.001 0.000 0.272 36 E C -0.325 176.279 176.600 0.007 0.000 1.036 36 E CA -0.047 56.361 56.400 0.013 0.000 0.864 36 E CB 0.838 30.549 29.700 0.019 0.000 1.035 36 E HN 0.058 nan 8.360 nan 0.000 0.408 37 R N 0.880 121.378 120.500 -0.003 0.000 2.404 37 R HA 0.437 4.778 4.340 0.001 0.000 0.291 37 R C 0.062 176.351 176.300 -0.019 0.000 1.025 37 R CA -0.216 55.875 56.100 -0.015 0.000 0.991 37 R CB 0.957 31.237 30.300 -0.034 0.000 1.053 37 R HN 0.672 nan 8.270 nan 0.000 0.479 38 S N 0.041 115.738 115.700 -0.005 0.000 2.685 38 S HA 0.622 5.093 4.470 0.001 0.000 0.282 38 S C -0.488 174.134 174.600 0.038 0.000 1.159 38 S CA -0.826 57.386 58.200 0.020 0.000 0.833 38 S CB 2.097 65.328 63.200 0.051 0.000 1.151 38 S HN 0.633 nan 8.310 nan 0.000 0.485 39 T N -2.118 112.498 114.554 0.104 0.000 2.887 39 T HA 0.829 5.179 4.350 0.001 0.000 0.292 39 T C -0.707 174.081 174.700 0.147 0.000 1.087 39 T CA -0.642 61.541 62.100 0.137 0.000 1.009 39 T CB 1.560 70.545 68.868 0.195 0.000 1.203 39 T HN 1.135 nan 8.240 nan 0.000 0.518 40 S N -0.407 115.389 115.700 0.159 0.000 2.543 40 S HA 0.692 5.163 4.470 0.001 0.000 0.271 40 S C 0.322 175.026 174.600 0.173 0.000 1.148 40 S CA -0.224 58.068 58.200 0.153 0.000 0.914 40 S CB 1.027 64.315 63.200 0.147 0.000 1.096 40 S HN 1.332 nan 8.310 nan 0.000 0.471 41 G N 2.267 111.139 108.800 0.119 0.000 2.653 41 G HA2 0.465 4.425 3.960 0.001 0.000 0.265 41 G HA3 0.465 4.425 3.960 0.001 0.000 0.265 41 G C -0.478 174.493 174.900 0.117 0.000 1.237 41 G CA -0.652 44.498 45.100 0.084 0.000 0.946 41 G HN 0.769 nan 8.290 nan 0.000 0.522 42 L N 0.670 121.906 121.223 0.022 0.000 2.349 42 L HA 0.288 4.629 4.340 0.001 0.000 0.275 42 L C 1.211 178.076 176.870 -0.008 0.000 1.115 42 L CA -0.522 54.328 54.840 0.016 0.000 0.820 42 L CB 1.273 43.267 42.059 -0.109 0.000 1.135 42 L HN 0.653 nan 8.230 nan 0.000 0.445 43 S N 0.325 116.034 115.700 0.015 0.000 2.632 43 S HA 0.131 4.602 4.470 0.001 0.000 0.267 43 S C 1.122 175.680 174.600 -0.070 0.000 1.276 43 S CA -0.201 57.984 58.200 -0.026 0.000 0.998 43 S CB 1.549 64.735 63.200 -0.023 0.000 0.953 43 S HN 0.715 nan 8.310 nan 0.000 0.547 44 S N 1.194 116.850 115.700 -0.074 0.000 2.428 44 S HA -0.099 4.372 4.470 0.001 0.000 0.230 44 S C 1.691 176.235 174.600 -0.094 0.000 1.014 44 S CA 0.684 58.827 58.200 -0.095 0.000 0.957 44 S CB -0.837 62.316 63.200 -0.078 0.000 0.784 44 S HN 0.624 nan 8.310 nan 0.000 0.499 45 L N 2.092 123.272 121.223 -0.070 0.000 2.046 45 L HA -0.037 4.303 4.340 0.001 0.000 0.208 45 L C 2.416 179.248 176.870 -0.063 0.000 1.077 45 L CA 1.885 56.689 54.840 -0.059 0.000 0.747 45 L CB -0.600 41.433 42.059 -0.045 0.000 0.896 45 L HN 0.353 nan 8.230 nan 0.000 0.432 46 E N -1.038 119.122 120.200 -0.065 0.000 2.152 46 E HA -0.155 4.195 4.350 0.001 0.000 0.192 46 E C 2.253 178.768 176.600 -0.142 0.000 0.983 46 E CA 0.958 57.322 56.400 -0.060 0.000 0.818 46 E CB -0.136 29.557 29.700 -0.012 0.000 0.758 46 E HN 0.477 nan 8.360 nan 0.000 0.467 47 L N 0.674 121.752 121.223 -0.242 0.000 2.109 47 L HA -0.081 4.260 4.340 0.001 0.000 0.207 47 L C 2.582 179.127 176.870 -0.541 0.000 1.086 47 L CA 0.749 55.255 54.840 -0.556 0.000 0.760 47 L CB -0.386 41.280 42.059 -0.654 0.000 0.910 47 L HN 0.130 nan 8.230 nan 0.000 0.437 48 A N 0.298 123.009 122.820 -0.182 0.000 1.883 48 A HA -0.240 4.080 4.320 0.001 0.000 0.217 48 A C 2.526 180.207 177.584 0.162 0.000 1.186 48 A CA 1.992 54.077 52.037 0.080 0.000 0.624 48 A CB -0.757 18.245 19.000 0.004 0.000 0.822 48 A HN 0.405 nan 8.150 nan 0.000 0.444 49 A N -1.138 121.702 122.820 0.035 0.000 1.898 49 A HA -0.085 4.236 4.320 0.001 0.000 0.216 49 A C 2.503 180.119 177.584 0.054 0.000 1.181 49 A CA 2.174 54.244 52.037 0.055 0.000 0.620 49 A CB -0.965 18.045 19.000 0.017 0.000 0.819 49 A HN 0.553 nan 8.150 nan 0.000 0.442 50 S N -1.722 113.967 115.700 -0.018 0.000 2.368 50 S HA -0.124 4.347 4.470 0.001 0.000 0.224 50 S C 1.972 176.649 174.600 0.129 0.000 1.029 50 S CA 1.422 59.631 58.200 0.014 0.000 0.988 50 S CB -0.483 62.684 63.200 -0.054 0.000 0.838 50 S HN 0.574 nan 8.310 nan 0.000 0.462 51 Y N 1.565 121.879 120.300 0.022 0.000 2.263 51 Y HA 0.206 4.757 4.550 0.001 0.000 0.292 51 Y C 2.774 178.507 175.900 -0.278 0.000 1.130 51 Y CA 0.068 58.086 58.100 -0.137 0.000 1.179 51 Y CB -1.468 36.888 38.460 -0.174 0.000 0.998 51 Y HN 0.341 nan 8.280 nan 0.000 0.532 52 A N 0.536 123.407 122.820 0.085 0.000 1.930 52 A HA -0.206 4.115 4.320 0.001 0.000 0.217 52 A C 2.416 180.024 177.584 0.039 0.000 1.175 52 A CA 1.777 53.867 52.037 0.087 0.000 0.627 52 A CB -0.706 18.514 19.000 0.366 0.000 0.815 52 A HN 0.444 nan 8.150 nan 0.000 0.443 53 R N -1.010 119.525 120.500 0.059 0.000 2.092 53 R HA -0.148 4.193 4.340 0.001 0.000 0.231 53 R C 1.930 178.237 176.300 0.011 0.000 1.119 53 R CA 1.667 57.790 56.100 0.038 0.000 0.970 53 R CB -0.264 30.061 30.300 0.042 0.000 0.864 53 R HN 0.378 nan 8.270 nan 0.000 0.440 54 Q N 0.723 120.525 119.800 0.003 0.000 2.123 54 Q HA -0.049 4.292 4.340 0.001 0.000 0.199 54 Q C 2.247 178.209 176.000 -0.063 0.000 0.966 54 Q CA 1.128 56.918 55.803 -0.022 0.000 0.845 54 Q CB -0.198 28.533 28.738 -0.012 0.000 0.907 54 Q HN 0.416 nan 8.270 nan 0.000 0.439 55 L N 0.548 121.704 121.223 -0.111 0.000 2.017 55 L HA -0.231 4.109 4.340 0.001 0.000 0.208 55 L C 2.462 179.297 176.870 -0.058 0.000 1.073 55 L CA 1.461 56.225 54.840 -0.127 0.000 0.745 55 L CB -0.368 41.560 42.059 -0.218 0.000 0.894 55 L HN 0.189 nan 8.230 nan 0.000 0.432 56 E N 0.476 120.659 120.200 -0.027 0.000 2.085 56 E HA -0.274 4.076 4.350 0.001 0.000 0.194 56 E C 2.252 178.847 176.600 -0.008 0.000 0.994 56 E CA 1.515 57.913 56.400 -0.003 0.000 0.801 56 E CB -0.098 29.611 29.700 0.016 0.000 0.743 56 E HN 0.184 nan 8.360 nan 0.000 0.453 57 R N -0.931 119.562 120.500 -0.012 0.000 2.092 57 R HA -0.009 4.331 4.340 0.001 0.000 0.231 57 R C 1.784 178.074 176.300 -0.017 0.000 1.119 57 R CA 1.330 57.424 56.100 -0.010 0.000 0.970 57 R CB -0.415 29.881 30.300 -0.008 0.000 0.864 57 R HN 0.250 nan 8.270 nan 0.000 0.440 58 G N -0.940 107.843 108.800 -0.028 0.000 3.383 58 G HA2 0.169 4.129 3.960 0.001 0.000 0.251 58 G HA3 0.169 4.129 3.960 0.001 0.000 0.251 58 G C 0.591 175.474 174.900 -0.028 0.000 1.203 58 G CA 0.173 45.254 45.100 -0.031 0.000 0.852 58 G HN 0.496 nan 8.290 nan 0.000 0.531 59 G N 0.661 109.449 108.800 -0.021 0.000 2.321 59 G HA2 -0.288 3.672 3.960 0.001 0.000 0.287 59 G HA3 -0.288 3.672 3.960 0.001 0.000 0.287 59 G C 0.246 175.133 174.900 -0.021 0.000 1.018 59 G CA 0.572 45.662 45.100 -0.016 0.000 0.855 59 G HN 0.665 nan 8.290 nan 0.000 0.507 60 D N -1.273 119.107 120.400 -0.033 0.000 2.723 60 D HA -0.123 4.518 4.640 0.001 0.000 0.236 60 D C 0.600 176.876 176.300 -0.040 0.000 1.138 60 D CA 1.322 55.297 54.000 -0.042 0.000 0.676 60 D CB -0.367 40.422 40.800 -0.018 0.000 1.069 60 D HN 0.491 nan 8.370 nan 0.000 0.430 61 D N 0.017 120.390 120.400 -0.044 0.000 2.340 61 D HA 0.378 5.018 4.640 0.001 0.000 0.217 61 D C 1.165 177.433 176.300 -0.053 0.000 1.081 61 D CA 1.158 55.133 54.000 -0.040 0.000 0.842 61 D CB 0.462 41.243 40.800 -0.032 0.000 0.934 61 D HN 0.505 nan 8.370 nan 0.000 0.511 62 G N -0.383 108.371 108.800 -0.076 0.000 2.453 62 G HA2 0.046 4.007 3.960 0.001 0.000 0.665 62 G HA3 0.046 4.007 3.960 0.001 0.000 0.665 62 G C -1.352 173.477 174.900 -0.118 0.000 1.411 62 G CA -0.941 44.102 45.100 -0.095 0.000 0.889 62 G HN 0.003 nan 8.290 nan 0.000 0.651 63 V N 2.048 121.864 119.914 -0.163 0.000 2.531 63 V HA 0.689 4.809 4.120 0.001 0.000 0.301 63 V C -0.170 175.809 176.094 -0.193 0.000 1.034 63 V CA -0.835 61.348 62.300 -0.196 0.000 0.865 63 V CB 1.593 33.242 31.823 -0.291 0.000 0.995 63 V HN 0.969 nan 8.190 nan 0.000 0.424 64 L N 5.029 126.166 121.223 -0.142 0.000 2.272 64 L HA 0.859 5.200 4.340 0.001 0.000 0.289 64 L C 0.231 177.009 176.870 -0.155 0.000 1.032 64 L CA 0.035 54.809 54.840 -0.110 0.000 0.810 64 L CB 1.173 43.204 42.059 -0.047 0.000 1.205 64 L HN 0.764 nan 8.230 nan 0.000 0.422 65 A N 6.082 128.795 122.820 -0.180 0.000 2.318 65 A HA 0.794 5.115 4.320 0.001 0.000 0.317 65 A C -1.377 176.064 177.584 -0.238 0.000 1.159 65 A CA -0.444 51.445 52.037 -0.247 0.000 0.799 65 A CB 0.666 19.509 19.000 -0.262 0.000 1.194 65 A HN 0.605 nan 8.150 nan 0.000 0.479 66 L N 4.506 125.511 121.223 -0.364 0.000 2.377 66 L HA 0.465 4.805 4.340 0.001 0.000 0.270 66 L C -0.505 176.177 176.870 -0.314 0.000 0.991 66 L CA -0.136 54.561 54.840 -0.239 0.000 0.851 66 L CB 1.330 43.306 42.059 -0.138 0.000 1.218 66 L HN 0.673 nan 8.230 nan 0.000 0.420 67 H N 2.436 121.564 119.070 0.098 0.000 2.679 67 H HA 0.419 4.975 4.556 0.001 0.000 0.367 67 H C -0.096 175.269 175.328 0.061 0.000 1.162 67 H CA -1.138 54.968 56.048 0.098 0.000 1.181 67 H CB 2.887 32.748 29.762 0.164 0.000 1.693 67 H HN 0.527 nan 8.280 nan 0.000 0.538 68 I N 1.564 122.237 120.570 0.172 0.000 3.153 68 I HA -0.218 3.953 4.170 0.001 0.000 0.330 68 I C 1.102 177.257 176.117 0.062 0.000 1.198 68 I CA 0.795 62.134 61.300 0.064 0.000 1.475 68 I CB 0.430 38.458 38.000 0.047 0.000 1.295 68 I HN 0.619 nan 8.210 nan 0.000 0.540 72 L N 0.307 121.537 121.223 0.011 0.000 2.672 72 L HA 0.361 4.702 4.340 0.001 0.000 0.236 72 L C 0.712 177.586 176.870 0.007 0.000 1.092 72 L CA 0.222 55.071 54.840 0.015 0.000 0.887 72 L CB 0.919 42.991 42.059 0.021 0.000 1.168 72 L HN -0.052 nan 8.230 nan 0.000 0.502 73 S N -1.294 114.424 115.700 0.030 0.000 2.550 73 S HA 0.213 4.684 4.470 0.001 0.000 0.270 73 S C 0.602 175.250 174.600 0.079 0.000 1.145 73 S CA -0.154 58.074 58.200 0.046 0.000 0.852 73 S CB 1.666 64.897 63.200 0.052 0.000 1.119 73 S HN 0.133 nan 8.310 nan 0.000 0.465 74 S N 1.774 117.515 115.700 0.069 0.000 2.607 74 S HA 0.017 4.487 4.470 0.001 0.000 0.224 74 S C 1.405 176.054 174.600 0.082 0.000 0.969 74 S CA 1.025 59.275 58.200 0.082 0.000 0.927 74 S CB -0.565 62.665 63.200 0.050 0.000 0.772 74 S HN 0.681 nan 8.310 nan 0.000 0.533 75 T N 1.215 115.813 114.554 0.073 0.000 2.674 75 T HA -0.140 4.210 4.350 0.001 0.000 0.265 75 T C 1.114 175.836 174.700 0.037 0.000 1.039 75 T CA 1.603 63.704 62.100 0.003 0.000 1.150 75 T CB -0.537 68.306 68.868 -0.041 0.000 0.864 75 T HN 0.782 nan 8.240 nan 0.000 0.427 76 W N 1.607 122.901 121.300 -0.011 0.000 2.321 76 W HA -0.179 4.482 4.660 0.001 0.000 0.306 76 W C 2.766 179.312 176.519 0.045 0.000 1.217 76 W CA 1.412 58.787 57.345 0.051 0.000 1.257 76 W CB -0.664 28.835 29.460 0.066 0.000 1.145 76 W HN 0.174 nan 8.180 nan 0.000 0.509 77 S N -0.049 115.693 115.700 0.071 0.000 2.382 77 S HA -0.166 4.304 4.470 0.001 0.000 0.228 77 S C 2.003 176.478 174.600 -0.209 0.000 1.027 77 S CA 1.745 59.842 58.200 -0.171 0.000 0.991 77 S CB -0.790 62.459 63.200 0.083 0.000 0.823 77 S HN 0.356 nan 8.310 nan 0.000 0.469 78 A N 1.029 123.779 122.820 -0.116 0.000 1.930 78 A HA 0.279 4.600 4.320 0.001 0.000 0.217 78 A C 2.399 179.907 177.584 -0.128 0.000 1.175 78 A CA 1.629 53.598 52.037 -0.114 0.000 0.627 78 A CB -1.177 17.766 19.000 -0.094 0.000 0.815 78 A HN 0.686 nan 8.150 nan 0.000 0.443 79 A N 0.042 122.780 122.820 -0.135 0.000 1.898 79 A HA 0.002 4.323 4.320 0.001 0.000 0.216 79 A C 2.295 179.886 177.584 0.011 0.000 1.181 79 A CA 2.083 54.136 52.037 0.026 0.000 0.620 79 A CB -1.144 17.943 19.000 0.145 0.000 0.819 79 A HN 1.117 nan 8.150 nan 0.000 0.442 80 V N -2.899 116.848 119.914 -0.278 0.000 2.548 80 V HA -0.120 4.001 4.120 0.001 0.000 0.249 80 V C 2.130 178.134 176.094 -0.150 0.000 1.055 80 V CA 2.473 64.599 62.300 -0.289 0.000 1.065 80 V CB -1.688 29.766 31.823 -0.615 0.000 0.681 80 V HN 0.396 nan 8.190 nan 0.000 0.462 81 T N 1.407 115.874 114.554 -0.146 0.000 2.737 81 T HA -0.012 4.338 4.350 0.001 0.000 0.265 81 T C 2.205 176.887 174.700 -0.031 0.000 1.038 81 T CA 2.023 64.070 62.100 -0.088 0.000 1.144 81 T CB -0.574 68.239 68.868 -0.092 0.000 0.866 81 T HN 0.734 nan 8.240 nan 0.000 0.434 82 A N 1.502 124.332 122.820 0.017 0.000 1.898 82 A HA 0.203 4.524 4.320 0.001 0.000 0.216 82 A C 2.651 180.413 177.584 0.297 0.000 1.181 82 A CA 1.732 53.832 52.037 0.104 0.000 0.620 82 A CB -1.106 17.927 19.000 0.055 0.000 0.819 82 A HN 0.499 nan 8.150 nan 0.000 0.442 83 A N -0.153 122.880 122.820 0.354 0.000 1.978 83 A HA 0.160 4.480 4.320 0.001 0.000 0.220 83 A C 2.296 180.016 177.584 0.226 0.000 1.170 83 A CA 1.845 54.097 52.037 0.359 0.000 0.636 83 A CB -0.811 18.286 19.000 0.161 0.000 0.810 83 A HN 1.117 nan 8.150 nan 0.000 0.448 84 A N -1.062 121.803 122.820 0.074 0.000 2.239 84 A HA 0.245 4.566 4.320 0.001 0.000 0.209 84 A C 1.854 179.402 177.584 -0.060 0.000 1.171 84 A CA 1.101 53.142 52.037 0.007 0.000 0.768 84 A CB -0.447 18.536 19.000 -0.029 0.000 0.790 84 A HN 0.424 nan 8.150 nan 0.000 0.478 85 V N -0.928 118.891 119.914 -0.157 0.000 3.235 85 V HA 0.147 4.268 4.120 0.001 0.000 0.259 85 V C 0.317 176.080 176.094 -0.552 0.000 1.133 85 V CA 0.568 62.630 62.300 -0.397 0.000 1.128 85 V CB -0.603 30.898 31.823 -0.537 0.000 0.757 85 V HN 0.424 nan 8.190 nan 0.000 0.469 86 F N -0.020 119.941 119.950 0.018 0.000 2.457 86 F HA 0.454 4.981 4.527 0.001 0.000 0.330 86 F C 0.610 176.408 175.800 -0.003 0.000 1.069 86 F CA -1.412 56.595 58.000 0.012 0.000 1.009 86 F CB 0.029 39.041 39.000 0.020 0.000 1.276 86 F HN -0.097 nan 8.300 nan 0.000 0.492 87 D N 0.385 120.898 120.400 0.188 0.000 2.478 87 D HA -0.064 4.577 4.640 0.001 0.000 0.234 87 D C -0.463 175.884 176.300 0.078 0.000 1.154 87 D CA 0.286 54.342 54.000 0.093 0.000 0.874 87 D CB 0.098 40.941 40.800 0.072 0.000 1.198 87 D HN 0.460 nan 8.370 nan 0.000 0.455 88 D N 0.749 121.172 120.400 0.038 0.000 2.923 88 D HA -0.138 4.502 4.640 0.001 0.000 0.220 88 D C 0.344 176.648 176.300 0.007 0.000 1.099 88 D CA 0.801 54.812 54.000 0.018 0.000 0.807 88 D CB 0.182 40.983 40.800 0.002 0.000 1.155 88 D HN 0.382 nan 8.370 nan 0.000 0.524 89 D N 1.740 122.137 120.400 -0.004 0.000 2.911 89 D HA -0.226 4.414 4.640 0.001 0.000 0.227 89 D C 0.657 176.934 176.300 -0.038 0.000 1.164 89 D CA 1.227 55.207 54.000 -0.034 0.000 0.782 89 D CB -0.932 39.836 40.800 -0.053 0.000 1.094 89 D HN 0.295 nan 8.370 nan 0.000 0.425 90 S N -1.526 114.165 115.700 -0.015 0.000 2.387 90 S HA 0.028 4.499 4.470 0.001 0.000 0.226 90 S C 0.874 175.393 174.600 -0.135 0.000 1.026 90 S CA 0.713 58.879 58.200 -0.056 0.000 0.972 90 S CB 0.648 63.835 63.200 -0.022 0.000 0.814 90 S HN 0.247 nan 8.310 nan 0.000 0.477 91 V N 2.350 122.187 119.914 -0.128 0.000 2.378 91 V HA 0.492 4.613 4.120 0.001 0.000 0.288 91 V C -0.312 175.690 176.094 -0.152 0.000 1.016 91 V CA -0.846 61.319 62.300 -0.224 0.000 0.840 91 V CB 1.428 33.066 31.823 -0.308 0.000 0.994 91 V HN 0.113 nan 8.190 nan 0.000 0.431 92 R N 4.389 124.799 120.500 -0.151 0.000 2.229 92 R HA 0.588 4.928 4.340 0.001 0.000 0.332 92 R C -1.222 175.054 176.300 -0.039 0.000 0.989 92 R CA -0.250 55.797 56.100 -0.088 0.000 0.842 92 R CB 1.361 31.617 30.300 -0.073 0.000 1.119 92 R HN 0.494 nan 8.270 nan 0.000 0.456 93 V N 6.153 126.078 119.914 0.018 0.000 2.385 93 V HA 0.220 4.341 4.120 0.001 0.000 0.269 93 V C 0.017 176.265 176.094 0.257 0.000 1.043 93 V CA -0.790 61.580 62.300 0.116 0.000 0.906 93 V CB 1.322 33.221 31.823 0.128 0.000 0.995 93 V HN 0.545 nan 8.190 nan 0.000 0.467 94 V N 4.058 124.117 119.914 0.243 0.000 2.555 94 V HA 0.114 4.235 4.120 0.001 0.000 0.286 94 V C 0.540 176.795 176.094 0.269 0.000 1.044 94 V CA -0.212 62.247 62.300 0.264 0.000 1.026 94 V CB 1.307 33.173 31.823 0.072 0.000 0.981 94 V HN 0.882 nan 8.190 nan 0.000 0.480 95 D N 3.798 124.341 120.400 0.238 0.000 2.453 95 D HA 0.086 4.726 4.640 0.001 0.000 0.223 95 D C 1.387 177.656 176.300 -0.051 0.000 1.183 95 D CA 0.283 54.321 54.000 0.064 0.000 0.933 95 D CB 1.261 42.050 40.800 -0.019 0.000 1.038 95 D HN 0.770 nan 8.370 nan 0.000 0.513 96 T N -0.478 114.047 114.554 -0.048 0.000 2.896 96 T HA -0.091 4.259 4.350 0.001 0.000 0.263 96 T C 1.087 175.724 174.700 -0.105 0.000 1.050 96 T CA 0.599 62.658 62.100 -0.068 0.000 1.140 96 T CB -0.266 68.571 68.868 -0.051 0.000 0.877 96 T HN 0.274 nan 8.240 nan 0.000 0.457 97 S N 0.413 116.031 115.700 -0.137 0.000 3.581 97 S HA -0.106 4.365 4.470 0.001 0.000 0.354 97 S C 0.069 174.593 174.600 -0.127 0.000 1.059 97 S CA 0.660 58.785 58.200 -0.126 0.000 1.060 97 S CB -1.957 61.181 63.200 -0.104 0.000 0.908 97 S HN 0.995 nan 8.310 nan 0.000 0.475 98 S N -0.690 114.910 115.700 -0.167 0.000 2.661 98 S HA 0.891 5.362 4.470 0.001 0.000 0.268 98 S C -1.529 172.901 174.600 -0.284 0.000 1.162 98 S CA -0.410 57.641 58.200 -0.249 0.000 0.817 98 S CB 1.322 64.421 63.200 -0.169 0.000 1.141 98 S HN 1.082 nan 8.310 nan 0.000 0.477 99 L N -0.906 120.106 121.223 -0.352 0.000 2.720 99 L HA 0.909 5.250 4.340 0.001 0.000 0.261 99 L C 0.079 176.836 176.870 -0.187 0.000 1.046 99 L CA -0.113 54.572 54.840 -0.259 0.000 0.886 99 L CB 0.913 42.770 42.059 -0.337 0.000 1.493 99 L HN 1.459 nan 8.230 nan 0.000 0.407 103 V N 1.202 121.084 119.914 -0.053 0.000 2.270 103 V HA -0.061 4.060 4.120 0.001 0.000 0.245 103 V C 2.859 178.923 176.094 -0.050 0.000 1.043 103 V CA 2.623 64.887 62.300 -0.059 0.000 1.014 103 V CB -1.413 30.373 31.823 -0.061 0.000 0.645 103 V HN 0.684 nan 8.190 nan 0.000 0.447 104 G N -0.052 108.729 108.800 -0.031 0.000 2.513 104 G HA2 -0.309 3.651 3.960 0.001 0.000 0.219 104 G HA3 -0.309 3.651 3.960 0.001 0.000 0.219 104 G C 1.774 176.655 174.900 -0.031 0.000 1.160 104 G CA 1.417 46.502 45.100 -0.024 0.000 0.767 104 G HN 0.635 nan 8.290 nan 0.000 0.571 105 A N 1.138 123.952 122.820 -0.010 0.000 1.883 105 A HA 0.211 4.531 4.320 0.001 0.000 0.217 105 A C 2.855 180.372 177.584 -0.111 0.000 1.186 105 A CA 2.507 54.507 52.037 -0.061 0.000 0.624 105 A CB -0.885 18.110 19.000 -0.008 0.000 0.822 105 A HN 0.944 nan 8.150 nan 0.000 0.444 106 A N -0.193 122.573 122.820 -0.090 0.000 1.933 106 A HA 0.349 4.669 4.320 0.001 0.000 0.218 106 A C 1.743 179.264 177.584 -0.106 0.000 1.175 106 A CA 1.404 53.377 52.037 -0.107 0.000 0.628 106 A CB -1.089 17.848 19.000 -0.106 0.000 0.814 106 A HN 1.108 nan 8.150 nan 0.000 0.444 110 A N 0.694 123.459 122.820 -0.092 0.000 1.873 110 A HA 0.297 4.617 4.320 0.001 0.000 0.215 110 A C 2.405 179.951 177.584 -0.063 0.000 1.186 110 A CA 2.530 54.522 52.037 -0.075 0.000 0.616 110 A CB -1.101 17.853 19.000 -0.076 0.000 0.823 110 A HN 1.662 nan 8.150 nan 0.000 0.442 111 A N -0.382 122.399 122.820 -0.066 0.000 1.908 111 A HA -0.083 4.237 4.320 0.001 0.000 0.218 111 A C 1.741 179.293 177.584 -0.052 0.000 1.181 111 A CA 1.852 53.855 52.037 -0.056 0.000 0.627 111 A CB -0.392 18.574 19.000 -0.057 0.000 0.818 111 A HN 0.504 nan 8.150 nan 0.000 0.445 117 G N 1.054 109.843 108.800 -0.019 0.000 2.143 117 G HA2 -0.122 3.839 3.960 0.001 0.000 0.249 117 G HA3 -0.122 3.839 3.960 0.001 0.000 0.249 117 G C 0.656 175.547 174.900 -0.016 0.000 0.981 117 G CA 0.332 45.422 45.100 -0.017 0.000 0.665 117 G HN 0.747 nan 8.290 nan 0.000 0.528 118 A N 0.339 123.149 122.820 -0.017 0.000 2.520 118 A HA 0.623 4.944 4.320 0.001 0.000 0.235 118 A C 1.250 178.827 177.584 -0.012 0.000 1.065 118 A CA 1.050 53.078 52.037 -0.014 0.000 0.764 118 A CB 0.201 19.191 19.000 -0.016 0.000 1.002 118 A HN 2.089 nan 8.150 nan 0.000 0.502 119 S N 1.676 117.372 115.700 -0.008 0.000 2.600 119 S HA 0.219 4.689 4.470 0.001 0.000 0.265 119 S C 1.127 175.726 174.600 -0.002 0.000 1.325 119 S CA 0.011 58.207 58.200 -0.008 0.000 1.002 119 S CB 0.436 63.633 63.200 -0.006 0.000 0.921 119 S HN 1.094 nan 8.310 nan 0.000 0.554 120 L N 1.154 122.372 121.223 -0.008 0.000 1.990 120 L HA -0.144 4.196 4.340 0.001 0.000 0.213 120 L C 2.816 179.709 176.870 0.039 0.000 1.072 120 L CA 2.545 57.384 54.840 -0.001 0.000 0.755 120 L CB -1.435 40.607 42.059 -0.029 0.000 0.889 120 L HN 0.996 nan 8.230 nan 0.000 0.432 121 Q N -0.063 119.749 119.800 0.021 0.000 2.133 121 Q HA -0.268 4.073 4.340 0.001 0.000 0.208 121 Q C 2.070 178.141 176.000 0.118 0.000 0.991 121 Q CA 2.451 58.286 55.803 0.054 0.000 0.867 121 Q CB -0.258 28.487 28.738 0.012 0.000 0.911 121 Q HN 0.698 nan 8.270 nan 0.000 0.417 122 E N -1.331 118.906 120.200 0.061 0.000 2.107 122 E HA -0.127 4.224 4.350 0.001 0.000 0.191 122 E C 2.177 178.796 176.600 0.032 0.000 0.982 122 E CA 1.110 57.535 56.400 0.042 0.000 0.809 122 E CB -0.123 29.585 29.700 0.014 0.000 0.756 122 E HN 0.428 nan 8.360 nan 0.000 0.459 123 C N 0.428 119.746 119.300 0.031 0.000 2.440 123 C HA -0.124 4.336 4.460 0.001 0.000 0.278 123 C C 2.479 177.478 174.990 0.016 0.000 1.295 123 C CA 0.377 59.399 59.018 0.006 0.000 1.738 123 C CB -0.922 26.816 27.740 -0.003 0.000 1.987 123 C HN 0.493 nan 8.230 nan 0.000 0.492 124 Y N 2.609 122.884 120.300 -0.043 0.000 2.097 124 Y HA -0.228 4.322 4.550 0.001 0.000 0.282 124 Y C 2.162 178.044 175.900 -0.031 0.000 1.152 124 Y CA 2.165 60.243 58.100 -0.037 0.000 1.136 124 Y CB -0.549 37.894 38.460 -0.029 0.000 0.975 124 Y HN 0.322 nan 8.280 nan 0.000 0.498 125 D N 0.197 120.600 120.400 0.004 0.000 2.144 125 D HA -0.190 4.451 4.640 0.001 0.000 0.199 125 D C 2.277 178.491 176.300 -0.143 0.000 0.984 125 D CA 1.436 55.387 54.000 -0.082 0.000 0.834 125 D CB -0.143 40.681 40.800 0.041 0.000 0.955 125 D HN 0.355 nan 8.370 nan 0.000 0.465 126 I N 1.463 121.970 120.570 -0.105 0.000 2.179 126 I HA -0.208 3.963 4.170 0.001 0.000 0.242 126 I C 2.582 178.613 176.117 -0.143 0.000 1.088 126 I CA 0.690 61.928 61.300 -0.103 0.000 1.357 126 I CB -1.324 36.629 38.000 -0.079 0.000 1.051 126 I HN -0.118 nan 8.210 nan 0.000 0.409 127 A N 0.641 123.354 122.820 -0.178 0.000 1.883 127 A HA -0.172 4.149 4.320 0.001 0.000 0.217 127 A C 2.555 179.996 177.584 -0.237 0.000 1.186 127 A CA 2.078 53.997 52.037 -0.198 0.000 0.624 127 A CB -1.075 17.806 19.000 -0.199 0.000 0.822 127 A HN 0.250 nan 8.150 nan 0.000 0.444 128 V N 0.326 120.022 119.914 -0.363 0.000 2.343 128 V HA -0.265 3.856 4.120 0.001 0.000 0.247 128 V C 2.304 178.291 176.094 -0.178 0.000 1.051 128 V CA 2.554 64.660 62.300 -0.324 0.000 1.036 128 V CB -0.796 30.739 31.823 -0.480 0.000 0.654 128 V HN 0.735 nan 8.190 nan 0.000 0.451 129 D N -0.581 119.729 120.400 -0.150 0.000 2.144 129 D HA -0.142 4.498 4.640 0.001 0.000 0.200 129 D C 2.176 178.431 176.300 -0.074 0.000 0.978 129 D CA 1.572 55.518 54.000 -0.090 0.000 0.833 129 D CB -0.016 40.741 40.800 -0.072 0.000 0.961 129 D HN 0.372 nan 8.370 nan 0.000 0.470 130 T N 0.315 114.814 114.554 -0.092 0.000 2.746 130 T HA -0.059 4.292 4.350 0.001 0.000 0.267 130 T C 1.081 175.747 174.700 -0.057 0.000 1.039 130 T CA 0.466 62.520 62.100 -0.077 0.000 1.142 130 T CB -0.149 68.658 68.868 -0.102 0.000 0.866 130 T HN 0.079 nan 8.240 nan 0.000 0.444 134 S N -0.081 115.684 115.700 0.108 0.000 2.690 134 S HA 0.657 5.128 4.470 0.001 0.000 0.291 134 S C -0.227 174.429 174.600 0.093 0.000 1.138 134 S CA -0.688 57.589 58.200 0.129 0.000 1.013 134 S CB 2.471 65.689 63.200 0.030 0.000 1.053 134 S HN 0.010 nan 8.310 nan 0.000 0.539 135 E N 0.110 120.352 120.200 0.070 0.000 2.383 135 E HA 0.543 4.894 4.350 0.001 0.000 0.275 135 E C -1.366 175.065 176.600 -0.280 0.000 0.918 135 E CA -0.742 55.510 56.400 -0.246 0.000 0.764 135 E CB 2.208 31.553 29.700 -0.592 0.000 1.252 135 E HN 0.704 nan 8.360 nan 0.000 0.449 136 T N 1.413 115.742 114.554 -0.376 0.000 2.949 136 T HA 0.421 4.772 4.350 0.001 0.000 0.300 136 T C -0.903 173.744 174.700 -0.088 0.000 0.988 136 T CA -0.708 61.343 62.100 -0.082 0.000 0.993 136 T CB 0.670 69.577 68.868 0.064 0.000 0.984 136 T HN 0.190 nan 8.240 nan 0.000 0.442 137 W N 3.178 124.604 121.300 0.210 0.000 2.706 137 W HA 0.721 5.381 4.660 0.001 0.000 0.346 137 W C -0.645 175.989 176.519 0.191 0.000 1.071 137 W CA -1.121 56.330 57.345 0.177 0.000 1.206 137 W CB 1.325 30.870 29.460 0.142 0.000 1.413 137 W HN 0.425 nan 8.180 nan 0.000 0.542 138 I N 2.090 122.903 120.570 0.404 0.000 2.569 138 I HA 0.162 4.333 4.170 0.001 0.000 0.290 138 I C -1.140 175.166 176.117 0.315 0.000 1.088 138 I CA -1.154 60.340 61.300 0.324 0.000 1.047 138 I CB 2.145 40.301 38.000 0.260 0.000 1.237 138 I HN 0.214 nan 8.210 nan 0.000 0.421 139 Y N 7.093 127.531 120.300 0.229 0.000 2.327 139 Y HA 0.652 5.202 4.550 0.001 0.000 0.336 139 Y C -1.228 174.796 175.900 0.205 0.000 1.035 139 Y CA -0.559 57.681 58.100 0.233 0.000 1.165 139 Y CB 0.891 39.560 38.460 0.349 0.000 1.181 139 Y HN 0.410 nan 8.280 nan 0.000 0.494 140 L N 6.941 127.850 121.223 -0.523 0.000 2.296 140 L HA 0.251 4.592 4.340 0.001 0.000 0.286 140 L C 0.522 176.892 176.870 -0.834 0.000 1.023 140 L CA -0.712 53.849 54.840 -0.466 0.000 0.812 140 L CB 1.250 43.207 42.059 -0.169 0.000 1.223 140 L HN 0.771 nan 8.230 nan 0.000 0.421 141 H N 3.668 122.358 119.070 -0.632 0.000 2.482 141 H HA 0.110 4.667 4.556 0.001 0.000 0.286 141 H C 0.350 175.574 175.328 -0.174 0.000 1.017 141 H CA 0.663 56.481 56.048 -0.384 0.000 1.322 141 H CB 0.429 30.173 29.762 -0.031 0.000 1.426 141 H HN 0.627 nan 8.280 nan 0.000 0.546 142 R N -0.433 119.971 120.500 -0.160 0.000 2.764 142 R HA 0.297 4.637 4.340 0.001 0.000 0.270 142 R C -0.243 176.015 176.300 -0.069 0.000 1.014 142 R CA -0.354 55.661 56.100 -0.142 0.000 0.904 142 R CB 0.539 30.775 30.300 -0.106 0.000 1.236 142 R HN 0.165 nan 8.270 nan 0.000 0.466 143 I N -2.592 117.950 120.570 -0.045 0.000 4.018 143 I HA 0.288 4.458 4.170 0.001 0.000 0.337 143 I C 0.974 177.142 176.117 0.085 0.000 1.327 143 I CA -0.129 61.179 61.300 0.014 0.000 1.100 143 I CB 0.363 38.362 38.000 -0.002 0.000 1.025 143 I HN 0.610 nan 8.210 nan 0.000 0.396 144 D N 2.661 123.097 120.400 0.060 0.000 2.127 144 D HA -0.261 4.379 4.640 0.001 0.000 0.190 144 D C 1.866 178.264 176.300 0.162 0.000 1.000 144 D CA 2.151 56.213 54.000 0.103 0.000 0.839 144 D CB 0.220 41.056 40.800 0.060 0.000 0.955 144 D HN 0.495 nan 8.370 nan 0.000 0.446 145 E N -0.261 120.015 120.200 0.127 0.000 2.072 145 E HA -0.039 4.311 4.350 0.001 0.000 0.190 145 E C 2.107 178.814 176.600 0.178 0.000 0.982 145 E CA 0.234 56.718 56.400 0.141 0.000 0.803 145 E CB -0.248 29.515 29.700 0.105 0.000 0.755 145 E HN 0.292 nan 8.360 nan 0.000 0.453 146 I N 0.434 121.103 120.570 0.165 0.000 2.194 146 I HA -0.204 3.967 4.170 0.001 0.000 0.246 146 I C 1.120 177.329 176.117 0.154 0.000 1.093 146 I CA 1.032 62.423 61.300 0.152 0.000 1.355 146 I CB -0.014 38.062 38.000 0.127 0.000 1.046 146 I HN 0.195 nan 8.210 nan 0.000 0.413 150 G N 1.736 110.399 108.800 -0.230 0.000 2.176 150 G HA2 -0.276 3.684 3.960 0.001 0.000 0.253 150 G HA3 -0.276 3.684 3.960 0.001 0.000 0.253 150 G C 0.585 175.372 174.900 -0.189 0.000 0.979 150 G CA 0.458 45.422 45.100 -0.226 0.000 0.641 150 G HN 0.591 nan 8.290 nan 0.000 0.530 151 R N -0.251 120.147 120.500 -0.170 0.000 2.334 151 R HA 0.372 4.712 4.340 0.001 0.000 0.216 151 R C 0.829 177.078 176.300 -0.085 0.000 0.905 151 R CA 0.122 56.160 56.100 -0.103 0.000 1.064 151 R CB 0.262 30.523 30.300 -0.065 0.000 1.046 151 R HN 0.417 nan 8.270 nan 0.000 0.508 152 I N 1.733 122.226 120.570 -0.129 0.000 2.307 152 I HA 0.163 4.334 4.170 0.001 0.000 0.289 152 I C 0.547 176.594 176.117 -0.117 0.000 1.021 152 I CA -0.637 60.608 61.300 -0.091 0.000 1.224 152 I CB 0.747 38.723 38.000 -0.040 0.000 1.376 152 I HN 0.083 nan 8.210 nan 0.000 0.470 153 S N 3.680 119.342 115.700 -0.063 0.000 2.576 153 S HA 0.063 4.533 4.470 0.001 0.000 0.272 153 S C 1.473 176.062 174.600 -0.018 0.000 1.352 153 S CA 0.144 58.314 58.200 -0.050 0.000 1.021 153 S CB 0.827 64.011 63.200 -0.027 0.000 0.887 153 S HN 0.758 nan 8.310 nan 0.000 0.542 154 T N -0.308 114.239 114.554 -0.012 0.000 2.867 154 T HA -0.021 4.329 4.350 0.001 0.000 0.268 154 T C 2.030 176.760 174.700 0.051 0.000 1.057 154 T CA 0.905 63.029 62.100 0.040 0.000 1.136 154 T CB -1.028 67.859 68.868 0.032 0.000 0.874 154 T HN 0.932 nan 8.240 nan 0.000 0.466 155 A N 1.987 124.823 122.820 0.026 0.000 1.917 155 A HA -0.134 4.186 4.320 0.001 0.000 0.219 155 A C 2.623 180.227 177.584 0.032 0.000 1.182 155 A CA 2.417 54.469 52.037 0.024 0.000 0.633 155 A CB -1.612 17.395 19.000 0.011 0.000 0.819 155 A HN 0.573 nan 8.150 nan 0.000 0.448 156 T N -0.828 113.746 114.554 0.033 0.000 2.737 156 T HA 0.355 4.706 4.350 0.001 0.000 0.265 156 T C 0.897 175.644 174.700 0.078 0.000 1.038 156 T CA 1.445 63.569 62.100 0.041 0.000 1.144 156 T CB -0.232 68.651 68.868 0.025 0.000 0.866 156 T HN 0.921 nan 8.240 nan 0.000 0.434 160 S N 1.722 116.492 115.700 -1.549 0.000 2.402 160 S HA -0.223 4.247 4.470 0.001 0.000 0.233 160 S C 1.618 175.889 174.600 -0.549 0.000 1.030 160 S CA 2.344 59.717 58.200 -1.379 0.000 1.003 160 S CB -0.524 61.826 63.200 -1.418 0.000 0.813 160 S HN 1.009 nan 8.310 nan 0.000 0.477 161 T N 2.892 117.204 114.554 -0.403 0.000 2.714 161 T HA -0.149 4.202 4.350 0.001 0.000 0.268 161 T C 1.980 176.589 174.700 -0.153 0.000 1.036 161 T CA 1.656 63.623 62.100 -0.221 0.000 1.148 161 T CB -0.920 67.849 68.868 -0.165 0.000 0.856 161 T HN 0.743 nan 8.240 nan 0.000 0.462 162 A N 0.508 123.242 122.820 -0.143 0.000 2.216 162 A HA 0.170 4.490 4.320 0.001 0.000 0.214 162 A C 2.057 179.619 177.584 -0.037 0.000 1.160 162 A CA 0.734 52.733 52.037 -0.063 0.000 0.725 162 A CB -0.652 18.335 19.000 -0.021 0.000 0.784 162 A HN 0.546 nan 8.150 nan 0.000 0.472 163 L N -1.874 119.314 121.223 -0.059 0.000 2.567 163 L HA 0.349 4.690 4.340 0.001 0.000 0.225 163 L C 1.326 178.179 176.870 -0.029 0.000 1.119 163 L CA 0.322 55.150 54.840 -0.019 0.000 0.871 163 L CB -0.723 41.336 42.059 0.000 0.000 1.036 163 L HN 0.563 nan 8.230 nan 0.000 0.459 164 A N 0.537 123.328 122.820 -0.050 0.000 6.365 164 A HA -0.287 4.033 4.320 0.001 0.000 0.240 164 A C 1.076 178.625 177.584 -0.059 0.000 2.238 164 A CA 1.034 53.044 52.037 -0.045 0.000 0.699 164 A CB -1.413 17.576 19.000 -0.018 0.000 0.959 164 A HN 0.391 nan 8.150 nan 0.000 0.362 165 T N -3.540 110.982 114.554 -0.053 0.000 3.000 165 T HA 0.467 4.818 4.350 0.001 0.000 0.248 165 T C 0.874 175.522 174.700 -0.088 0.000 1.034 165 T CA 1.271 63.327 62.100 -0.075 0.000 1.060 165 T CB 0.209 69.032 68.868 -0.074 0.000 0.983 165 T HN 0.890 nan 8.240 nan 0.000 0.482 166 R N 2.106 122.577 120.500 -0.048 0.000 2.701 166 R HA 0.381 4.722 4.340 0.001 0.000 0.281 166 R C -2.945 173.373 176.300 0.028 0.000 1.367 166 R CA -1.754 54.317 56.100 -0.048 0.000 1.510 166 R CB 1.413 31.784 30.300 0.118 0.000 1.306 166 R HN 0.352 nan 8.270 nan 0.000 0.682 167 P HA 0.114 nan 4.420 nan 0.000 0.274 167 P C -0.108 177.267 177.300 0.126 0.000 1.246 167 P CA -0.181 62.954 63.100 0.058 0.000 0.795 167 P CB 1.133 32.850 31.700 0.028 0.000 1.006 171 F N 2.569 122.454 119.950 -0.108 0.000 2.411 171 F HA 0.436 4.964 4.527 0.001 0.000 0.355 171 F C 0.208 175.938 175.800 -0.117 0.000 1.117 171 F CA -0.332 57.612 58.000 -0.093 0.000 1.139 171 F CB 1.297 40.245 39.000 -0.088 0.000 1.120 171 F HN 0.384 nan 8.300 nan 0.000 0.493 172 N N 0.973 119.703 118.700 0.051 0.000 2.295 172 N HA 0.466 5.207 4.740 0.001 0.000 0.293 172 N C 0.084 175.604 175.510 0.017 0.000 1.040 172 N CA -0.173 52.882 53.050 0.008 0.000 0.840 172 N CB 2.019 40.491 38.487 -0.024 0.000 1.468 172 N HN 0.754 nan 8.380 nan 0.000 0.478 173 G N 1.314 110.115 108.800 0.001 0.000 2.323 173 G HA2 -0.081 3.880 3.960 0.001 0.000 0.292 173 G HA3 -0.081 3.880 3.960 0.001 0.000 0.292 173 G C 1.107 176.005 174.900 -0.004 0.000 1.040 173 G CA 1.207 46.299 45.100 -0.013 0.000 0.942 173 G HN 1.368 nan 8.290 nan 0.000 0.506 174 G N -0.738 108.074 108.800 0.020 0.000 2.674 174 G HA2 -0.330 3.631 3.960 0.001 0.000 0.236 174 G HA3 -0.330 3.631 3.960 0.001 0.000 0.236 174 G C 0.970 175.964 174.900 0.156 0.000 1.178 174 G CA 1.495 46.618 45.100 0.039 0.000 0.721 174 G HN 1.522 nan 8.290 nan 0.000 0.515 178 I N 1.681 122.239 120.570 -0.020 0.000 2.352 178 I HA 0.246 4.417 4.170 0.001 0.000 0.290 178 I C 0.922 177.065 176.117 0.045 0.000 1.036 178 I CA 0.143 61.452 61.300 0.015 0.000 1.336 178 I CB 1.135 39.149 38.000 0.024 0.000 1.407 178 I HN 0.694 nan 8.210 nan 0.000 0.497 179 A N 5.150 128.022 122.820 0.087 0.000 2.044 179 A HA 0.682 5.002 4.320 0.001 0.000 0.213 179 A C 0.945 178.592 177.584 0.105 0.000 1.169 179 A CA 0.846 52.964 52.037 0.135 0.000 0.724 179 A CB 0.186 19.349 19.000 0.271 0.000 0.840 179 A HN 0.793 nan 8.150 nan 0.000 0.463 183 R N -0.371 120.147 120.500 0.030 0.000 2.544 183 R HA 0.331 4.672 4.340 0.001 0.000 0.303 183 R C 0.256 176.564 176.300 0.014 0.000 0.939 183 R CA 0.189 56.295 56.100 0.010 0.000 1.102 183 R CB 1.177 31.472 30.300 -0.008 0.000 1.440 183 R HN 0.901 nan 8.270 nan 0.000 0.532 184 T N -3.128 111.439 114.554 0.022 0.000 2.916 184 T HA 0.160 4.511 4.350 0.001 0.000 0.292 184 T C 0.705 175.395 174.700 -0.017 0.000 1.055 184 T CA -0.836 61.266 62.100 0.002 0.000 1.009 184 T CB 2.710 71.560 68.868 -0.030 0.000 1.118 184 T HN -0.025 nan 8.240 nan 0.000 0.497 185 Q N 1.259 120.999 119.800 -0.100 0.000 2.084 185 Q HA -0.005 4.335 4.340 0.001 0.000 0.202 185 Q C 1.036 176.640 176.000 -0.659 0.000 0.978 185 Q CA 1.131 56.634 55.803 -0.500 0.000 0.844 185 Q CB -0.237 28.149 28.738 -0.586 0.000 0.898 185 Q HN 0.766 nan 8.270 nan 0.000 0.426 189 F N 1.870 121.735 119.950 -0.142 0.000 2.146 189 F HA 0.359 4.887 4.527 0.001 0.000 0.298 189 F C 2.076 177.810 175.800 -0.110 0.000 1.096 189 F CA 0.463 58.371 58.000 -0.154 0.000 1.275 189 F CB -1.100 37.790 39.000 -0.184 0.000 1.008 189 F HN 0.353 nan 8.300 nan 0.000 0.480 193 V N 1.102 120.905 119.914 -0.185 0.000 2.287 193 V HA -0.291 3.830 4.120 0.001 0.000 0.248 193 V C 2.374 178.391 176.094 -0.129 0.000 1.053 193 V CA 2.485 64.700 62.300 -0.141 0.000 1.027 193 V CB -0.536 31.241 31.823 -0.077 0.000 0.646 193 V HN 0.578 nan 8.190 nan 0.000 0.447 194 E N 0.036 120.172 120.200 -0.108 0.000 2.049 194 E HA -0.250 4.101 4.350 0.001 0.000 0.198 194 E C 2.219 178.756 176.600 -0.105 0.000 1.007 194 E CA 1.828 58.180 56.400 -0.080 0.000 0.809 194 E CB -0.192 29.476 29.700 -0.054 0.000 0.749 194 E HN 0.568 nan 8.360 nan 0.000 0.450 195 L N 0.218 121.330 121.223 -0.184 0.000 2.042 195 L HA -0.209 4.132 4.340 0.001 0.000 0.210 195 L C 2.667 179.422 176.870 -0.192 0.000 1.076 195 L CA 1.239 55.966 54.840 -0.188 0.000 0.749 195 L CB -0.509 41.376 42.059 -0.290 0.000 0.893 195 L HN 0.221 nan 8.230 nan 0.000 0.432 196 A N -0.738 121.860 122.820 -0.369 0.000 1.898 196 A HA -0.259 4.061 4.320 0.001 0.000 0.216 196 A C 2.276 179.927 177.584 0.112 0.000 1.181 196 A CA 1.674 53.661 52.037 -0.082 0.000 0.620 196 A CB -0.545 18.386 19.000 -0.115 0.000 0.819 196 A HN 0.473 nan 8.150 nan 0.000 0.442 197 Q N -0.374 119.439 119.800 0.022 0.000 2.030 197 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 197 Q C 1.965 177.992 176.000 0.044 0.000 0.986 197 Q CA 1.886 57.719 55.803 0.050 0.000 0.843 197 Q CB -0.237 28.511 28.738 0.016 0.000 0.904 197 Q HN 0.618 nan 8.270 nan 0.000 0.420 198 I N 0.586 121.162 120.570 0.010 0.000 2.194 198 I HA -0.274 3.897 4.170 0.001 0.000 0.246 198 I C 2.471 178.577 176.117 -0.018 0.000 1.093 198 I CA 1.469 62.770 61.300 0.002 0.000 1.355 198 I CB -1.165 36.833 38.000 -0.003 0.000 1.046 198 I HN 0.244 nan 8.210 nan 0.000 0.413 199 R N 1.682 122.153 120.500 -0.049 0.000 2.115 199 R HA 0.021 4.362 4.340 0.001 0.000 0.226 199 R C 2.254 178.376 176.300 -0.297 0.000 1.100 199 R CA 1.440 57.389 56.100 -0.252 0.000 0.980 199 R CB -0.577 29.478 30.300 -0.407 0.000 0.875 199 R HN 0.317 nan 8.270 nan 0.000 0.445 200 A N 0.436 123.302 122.820 0.078 0.000 1.908 200 A HA -0.143 4.177 4.320 0.001 0.000 0.218 200 A C 0.778 178.452 177.584 0.150 0.000 1.181 200 A CA 1.543 53.772 52.037 0.320 0.000 0.627 200 A CB -0.553 18.632 19.000 0.308 0.000 0.818 200 A HN 0.569 nan 8.150 nan 0.000 0.445 201 D N -3.320 117.123 120.400 0.072 0.000 2.699 201 D HA -0.075 4.566 4.640 0.001 0.000 0.239 201 D C 0.848 177.182 176.300 0.056 0.000 1.136 201 D CA 1.843 55.869 54.000 0.043 0.000 0.668 201 D CB -1.550 39.261 40.800 0.019 0.000 1.060 201 D HN 1.516 nan 8.370 nan 0.000 0.429 202 G N -0.676 108.163 108.800 0.065 0.000 2.184 202 G HA2 -0.316 3.645 3.960 0.001 0.000 0.264 202 G HA3 -0.316 3.645 3.960 0.001 0.000 0.264 202 G C 0.018 174.958 174.900 0.066 0.000 0.975 202 G CA 0.600 45.735 45.100 0.058 0.000 0.642 202 G HN 0.530 nan 8.290 nan 0.000 0.536 203 E N 1.195 121.448 120.200 0.089 0.000 2.195 203 E HA 0.393 4.743 4.350 0.001 0.000 0.271 203 E C -2.456 174.200 176.600 0.094 0.000 0.923 203 E CA -2.031 54.421 56.400 0.086 0.000 0.790 203 E CB 2.037 31.794 29.700 0.095 0.000 1.155 203 E HN 0.149 nan 8.360 nan 0.000 0.402 204 P HA -0.025 nan 4.420 nan 0.000 0.266 204 P C -0.327 176.977 177.300 0.006 0.000 1.193 204 P CA 0.143 63.264 63.100 0.034 0.000 0.770 204 P CB 0.566 32.283 31.700 0.027 0.000 0.836 205 V N 3.150 123.017 119.914 -0.078 0.000 2.864 205 V HA 0.427 4.547 4.120 0.001 0.000 0.314 205 V C -0.258 175.689 176.094 -0.245 0.000 1.073 205 V CA -0.734 61.438 62.300 -0.213 0.000 0.956 205 V CB 1.866 33.487 31.823 -0.335 0.000 1.023 205 V HN 0.452 nan 8.190 nan 0.000 0.435 206 F N 4.715 124.430 119.950 -0.390 0.000 2.420 206 F HA 0.740 5.267 4.527 0.001 0.000 0.342 206 F C -0.668 174.878 175.800 -0.424 0.000 1.113 206 F CA -0.516 57.260 58.000 -0.373 0.000 1.059 206 F CB 0.742 39.595 39.000 -0.245 0.000 1.128 206 F HN 0.224 nan 8.300 nan 0.000 0.475 207 I N 5.753 125.560 120.570 -1.272 0.000 2.498 207 I HA 0.495 4.665 4.170 0.001 0.000 0.290 207 I C -0.683 174.917 176.117 -0.863 0.000 1.032 207 I CA -0.850 59.895 61.300 -0.926 0.000 1.073 207 I CB 1.384 38.932 38.000 -0.753 0.000 1.251 207 I HN 0.773 nan 8.210 nan 0.000 0.426 208 A N 7.632 130.151 122.820 -0.503 0.000 2.304 208 A HA 0.788 5.109 4.320 0.001 0.000 0.314 208 A C -0.657 176.867 177.584 -0.100 0.000 1.187 208 A CA -0.434 51.440 52.037 -0.272 0.000 0.810 208 A CB 0.749 19.657 19.000 -0.154 0.000 1.183 208 A HN 0.632 nan 8.150 nan 0.000 0.487 209 I N 2.657 123.198 120.570 -0.050 0.000 2.321 209 I HA 0.471 4.642 4.170 0.001 0.000 0.291 209 I C 0.894 177.021 176.117 0.017 0.000 0.998 209 I CA -0.127 61.170 61.300 -0.004 0.000 1.227 209 I CB 1.954 39.950 38.000 -0.007 0.000 1.368 209 I HN 0.702 nan 8.210 nan 0.000 0.466 210 G N 4.745 113.571 108.800 0.044 0.000 2.389 210 G HA2 0.660 4.621 3.960 0.001 0.000 0.328 210 G HA3 0.660 4.621 3.960 0.001 0.000 0.328 210 G C -1.151 173.794 174.900 0.076 0.000 1.133 210 G CA -0.302 44.833 45.100 0.059 0.000 0.891 210 G HN 0.545 nan 8.290 nan 0.000 0.485 211 Q N -0.060 119.783 119.800 0.072 0.000 2.379 211 Q HA 0.453 4.793 4.340 0.001 0.000 0.278 211 Q C -1.239 174.808 176.000 0.078 0.000 1.068 211 Q CA -1.026 54.828 55.803 0.085 0.000 0.816 211 Q CB 1.855 30.634 28.738 0.070 0.000 1.387 211 Q HN 0.474 nan 8.270 nan 0.000 0.413 212 N N 1.768 120.521 118.700 0.088 0.000 2.531 212 N HA 0.170 4.911 4.740 0.001 0.000 0.268 212 N C -0.968 174.581 175.510 0.065 0.000 1.023 212 N CA -0.144 52.950 53.050 0.072 0.000 0.896 212 N CB 0.677 39.209 38.487 0.075 0.000 1.233 212 N HN 0.891 nan 8.380 nan 0.000 0.512 213 E N 1.699 121.929 120.200 0.050 0.000 2.297 213 E HA -0.224 4.127 4.350 0.001 0.000 0.228 213 E C -0.646 175.973 176.600 0.032 0.000 1.213 213 E CA 0.625 57.048 56.400 0.039 0.000 0.712 213 E CB -1.014 28.710 29.700 0.040 0.000 1.202 213 E HN 0.630 nan 8.360 nan 0.000 0.376 214 A N 0.208 123.052 122.820 0.041 0.000 2.758 214 A HA 0.224 4.544 4.320 0.001 0.000 0.223 214 A C 1.096 178.709 177.584 0.047 0.000 0.877 214 A CA -0.415 51.648 52.037 0.042 0.000 1.152 214 A CB 0.412 19.464 19.000 0.087 0.000 1.239 214 A HN 0.176 nan 8.150 nan 0.000 0.470 215 R N 0.152 120.671 120.500 0.032 0.000 2.094 215 R HA -0.220 4.121 4.340 0.001 0.000 0.239 215 R C 1.765 178.077 176.300 0.020 0.000 1.137 215 R CA 2.021 58.136 56.100 0.025 0.000 0.943 215 R CB -0.080 30.232 30.300 0.019 0.000 0.850 215 R HN 0.551 nan 8.270 nan 0.000 0.433 216 E N 0.559 120.771 120.200 0.019 0.000 2.038 216 E HA -0.151 4.199 4.350 0.001 0.000 0.195 216 E C 1.919 178.543 176.600 0.040 0.000 1.000 216 E CA 1.711 58.123 56.400 0.019 0.000 0.803 216 E CB -0.266 29.442 29.700 0.013 0.000 0.750 216 E HN 0.359 nan 8.360 nan 0.000 0.448 217 A N 0.896 123.757 122.820 0.068 0.000 1.908 217 A HA 0.043 4.363 4.320 0.001 0.000 0.218 217 A C 1.627 179.289 177.584 0.131 0.000 1.181 217 A CA 1.391 53.531 52.037 0.172 0.000 0.627 217 A CB -1.081 18.036 19.000 0.195 0.000 0.818 217 A HN 0.369 nan 8.150 nan 0.000 0.445 221 L N 2.366 123.418 121.223 -0.286 0.000 2.046 221 L HA -0.067 4.273 4.340 0.001 0.000 0.208 221 L C 2.112 178.794 176.870 -0.313 0.000 1.077 221 L CA 2.418 56.927 54.840 -0.553 0.000 0.747 221 L CB -0.237 41.170 42.059 -1.087 0.000 0.896 221 L HN 0.337 nan 8.230 nan 0.000 0.432 222 E N -0.677 119.380 120.200 -0.239 0.000 2.058 222 E HA -0.314 4.036 4.350 0.001 0.000 0.194 222 E C 2.039 178.444 176.600 -0.325 0.000 0.997 222 E CA 1.473 57.733 56.400 -0.233 0.000 0.801 222 E CB -0.051 29.533 29.700 -0.194 0.000 0.746 222 E HN 0.527 nan 8.360 nan 0.000 0.450 223 E N 0.508 120.564 120.200 -0.241 0.000 2.153 223 E HA -0.124 4.226 4.350 0.001 0.000 0.194 223 E C 2.102 178.596 176.600 -0.176 0.000 0.988 223 E CA 0.758 57.030 56.400 -0.213 0.000 0.811 223 E CB -0.186 29.431 29.700 -0.138 0.000 0.746 223 E HN 0.324 nan 8.360 nan 0.000 0.466 224 L N -0.397 120.738 121.223 -0.147 0.000 2.046 224 L HA -0.171 4.170 4.340 0.001 0.000 0.208 224 L C 2.380 179.189 176.870 -0.103 0.000 1.077 224 L CA 0.937 55.713 54.840 -0.106 0.000 0.747 224 L CB -0.362 41.645 42.059 -0.086 0.000 0.896 224 L HN 0.199 nan 8.230 nan 0.000 0.432 225 L N -0.997 120.154 121.223 -0.121 0.000 2.056 225 L HA -0.162 4.179 4.340 0.001 0.000 0.207 225 L C 2.819 179.686 176.870 -0.005 0.000 1.078 225 L CA 0.980 55.813 54.840 -0.011 0.000 0.749 225 L CB -0.462 41.676 42.059 0.131 0.000 0.901 225 L HN 0.168 nan 8.230 nan 0.000 0.433 226 R N 0.239 120.546 120.500 -0.322 0.000 2.112 226 R HA -0.205 4.135 4.340 0.001 0.000 0.242 226 R C 2.086 178.325 176.300 -0.101 0.000 1.137 226 R CA 1.956 57.848 56.100 -0.346 0.000 0.944 226 R CB -0.544 29.465 30.300 -0.484 0.000 0.857 226 R HN 0.467 nan 8.270 nan 0.000 0.435 227 N N 0.063 118.706 118.700 -0.095 0.000 2.244 227 N HA -0.122 4.619 4.740 0.001 0.000 0.183 227 N C 1.448 176.952 175.510 -0.009 0.000 1.016 227 N CA 1.485 54.508 53.050 -0.046 0.000 0.866 227 N CB -0.145 38.313 38.487 -0.048 0.000 0.980 227 N HN 0.268 nan 8.380 nan 0.000 0.430 228 A N 0.029 122.851 122.820 0.002 0.000 2.044 228 A HA 0.179 4.499 4.320 0.001 0.000 0.213 228 A C 0.750 178.365 177.584 0.053 0.000 1.169 228 A CA 0.059 52.108 52.037 0.019 0.000 0.724 228 A CB 0.099 19.102 19.000 0.005 0.000 0.840 228 A HN 0.054 nan 8.150 nan 0.000 0.463 229 L N 0.394 121.674 121.223 0.095 0.000 2.399 229 L HA 0.430 4.771 4.340 0.001 0.000 0.266 229 L C -2.298 174.637 176.870 0.107 0.000 1.114 229 L CA -2.242 52.672 54.840 0.123 0.000 0.804 229 L CB 0.243 42.415 42.059 0.188 0.000 1.146 229 L HN -0.022 nan 8.230 nan 0.000 0.451 230 P HA 0.063 nan 4.420 nan 0.000 0.267 230 P C -0.700 176.648 177.300 0.079 0.000 1.200 230 P CA -0.278 62.867 63.100 0.075 0.000 0.772 230 P CB 0.316 32.059 31.700 0.071 0.000 0.855 231 E N 0.989 121.227 120.200 0.064 0.000 2.467 231 E HA 0.197 4.548 4.350 0.001 0.000 0.264 231 E C 1.167 177.805 176.600 0.064 0.000 1.020 231 E CA 1.133 57.571 56.400 0.064 0.000 0.945 231 E CB -0.217 29.510 29.700 0.045 0.000 0.942 231 E HN 0.785 nan 8.360 nan 0.000 0.449 232 G N 2.170 111.014 108.800 0.073 0.000 2.143 232 G HA2 -0.274 3.687 3.960 0.001 0.000 0.249 232 G HA3 -0.274 3.687 3.960 0.001 0.000 0.249 232 G C 0.177 175.113 174.900 0.061 0.000 0.981 232 G CA 0.167 45.305 45.100 0.064 0.000 0.665 232 G HN 0.427 nan 8.290 nan 0.000 0.528 233 S N 0.275 116.025 115.700 0.083 0.000 2.584 233 S HA 0.685 5.155 4.470 0.001 0.000 0.273 233 S C 0.612 175.188 174.600 -0.040 0.000 1.311 233 S CA 0.315 58.499 58.200 -0.025 0.000 1.034 233 S CB 1.416 64.577 63.200 -0.064 0.000 0.939 233 S HN 1.298 nan 8.310 nan 0.000 0.513 234 S N 1.514 117.063 115.700 -0.252 0.000 2.568 234 S HA 0.846 5.316 4.470 0.001 0.000 0.302 234 S C -0.920 173.346 174.600 -0.557 0.000 1.082 234 S CA -0.749 57.374 58.200 -0.128 0.000 1.009 234 S CB 0.715 63.964 63.200 0.081 0.000 1.069 234 S HN 0.498 nan 8.310 nan 0.000 0.500 238 V N -0.629 119.303 119.914 0.030 0.000 3.130 238 V HA 0.802 4.922 4.120 0.001 0.000 0.310 238 V C -1.461 174.657 176.094 0.041 0.000 1.158 238 V CA -0.991 61.331 62.300 0.037 0.000 1.029 238 V CB 2.107 33.948 31.823 0.029 0.000 1.057 238 V HN 0.708 nan 8.190 nan 0.000 0.436 239 D N 1.817 122.242 120.400 0.043 0.000 2.177 239 D HA 0.526 5.167 4.640 0.001 0.000 0.247 239 D C 0.041 176.368 176.300 0.044 0.000 1.063 239 D CA -0.027 54.000 54.000 0.044 0.000 0.867 239 D CB 2.081 42.906 40.800 0.042 0.000 1.168 239 D HN 0.618 nan 8.370 nan 0.000 0.445 240 I N 1.803 122.405 120.570 0.053 0.000 2.598 240 I HA -0.109 4.062 4.170 0.001 0.000 0.284 240 I C 0.919 177.064 176.117 0.047 0.000 1.140 240 I CA -0.170 61.164 61.300 0.057 0.000 1.420 240 I CB 0.287 38.332 38.000 0.075 0.000 1.387 240 I HN 0.244 nan 8.210 nan 0.000 0.553 241 D N 9.596 130.021 120.400 0.041 0.000 2.583 241 D HA -0.058 4.582 4.640 0.001 0.000 0.232 241 D C -1.600 174.719 176.300 0.032 0.000 1.128 241 D CA -1.157 52.862 54.000 0.032 0.000 0.859 241 D CB 1.001 41.818 40.800 0.029 0.000 1.169 241 D HN 0.222 nan 8.370 nan 0.000 0.481 242 P HA -0.126 nan 4.420 nan 0.000 0.218 242 P C 1.114 178.417 177.300 0.005 0.000 1.146 242 P CA 1.219 64.328 63.100 0.015 0.000 0.813 242 P CB 0.140 31.847 31.700 0.012 0.000 0.778 243 T N -0.429 114.133 114.554 0.013 0.000 2.746 243 T HA -0.077 4.274 4.350 0.001 0.000 0.267 243 T C 1.659 176.383 174.700 0.040 0.000 1.039 243 T CA 1.089 63.199 62.100 0.017 0.000 1.142 243 T CB -0.768 68.120 68.868 0.033 0.000 0.866 243 T HN 0.123 nan 8.240 nan 0.000 0.444 244 L N 0.691 121.955 121.223 0.069 0.000 2.156 244 L HA 0.105 4.446 4.340 0.001 0.000 0.208 244 L C 3.019 179.940 176.870 0.086 0.000 1.095 244 L CA 0.780 55.690 54.840 0.117 0.000 0.770 244 L CB -0.690 41.433 42.059 0.107 0.000 0.914 244 L HN 0.210 nan 8.230 nan 0.000 0.439 245 A N 0.083 122.928 122.820 0.042 0.000 1.969 245 A HA -0.108 4.213 4.320 0.001 0.000 0.218 245 A C 2.358 179.937 177.584 -0.009 0.000 1.169 245 A CA 1.307 53.365 52.037 0.035 0.000 0.635 245 A CB -0.689 18.329 19.000 0.030 0.000 0.810 245 A HN 0.180 nan 8.150 nan 0.000 0.445 246 V N -0.170 119.687 119.914 -0.094 0.000 2.380 246 V HA -0.279 3.841 4.120 0.001 0.000 0.251 246 V C 2.235 178.181 176.094 -0.247 0.000 1.063 246 V CA 2.230 64.393 62.300 -0.228 0.000 1.055 246 V CB -0.943 30.628 31.823 -0.419 0.000 0.657 246 V HN 0.702 nan 8.190 nan 0.000 0.455 247 H N -0.838 118.266 119.070 0.058 0.000 2.595 247 H HA 0.144 4.700 4.556 0.001 0.000 0.265 247 H C 2.443 177.815 175.328 0.073 0.000 0.953 247 H CA 1.163 57.248 56.048 0.062 0.000 1.197 247 H CB 0.175 29.974 29.762 0.062 0.000 1.438 247 H HN 0.629 nan 8.280 nan 0.000 0.531 248 S N -0.179 115.621 115.700 0.166 0.000 2.458 248 S HA 0.224 4.695 4.470 0.001 0.000 0.223 248 S C 1.303 175.961 174.600 0.095 0.000 1.019 248 S CA 0.469 58.748 58.200 0.132 0.000 0.937 248 S CB 0.377 63.656 63.200 0.131 0.000 0.788 248 S HN 0.620 nan 8.310 nan 0.000 0.511 249 G N 1.827 110.674 108.800 0.078 0.000 2.781 249 G HA2 -0.048 3.912 3.960 0.001 0.000 0.683 249 G HA3 -0.048 3.912 3.960 0.001 0.000 0.683 249 G C -3.283 171.663 174.900 0.077 0.000 1.390 249 G CA -0.603 44.537 45.100 0.068 0.000 0.850 249 G HN 0.434 nan 8.290 nan 0.000 0.557 250 P HA 0.434 nan 4.420 nan 0.000 0.274 250 P C 1.097 178.473 177.300 0.127 0.000 1.231 250 P CA 1.595 64.749 63.100 0.090 0.000 0.790 250 P CB 0.885 32.635 31.700 0.083 0.000 0.951 251 G N 0.154 109.008 108.800 0.091 0.000 2.176 251 G HA2 -0.167 3.794 3.960 0.001 0.000 0.253 251 G HA3 -0.167 3.794 3.960 0.001 0.000 0.253 251 G C 0.392 175.394 174.900 0.171 0.000 0.979 251 G CA 0.104 45.230 45.100 0.044 0.000 0.641 251 G HN 0.870 nan 8.290 nan 0.000 0.530 252 A N -0.303 122.616 122.820 0.165 0.000 2.425 252 A HA 0.680 5.000 4.320 0.001 0.000 0.249 252 A C 0.204 177.943 177.584 0.258 0.000 1.084 252 A CA 0.537 52.694 52.037 0.200 0.000 0.781 252 A CB 1.097 20.180 19.000 0.138 0.000 1.019 252 A HN 1.229 nan 8.150 nan 0.000 0.490 253 V N 2.693 122.830 119.914 0.372 0.000 2.525 253 V HA 0.507 4.627 4.120 0.001 0.000 0.299 253 V C 0.132 176.388 176.094 0.270 0.000 1.034 253 V CA -0.268 62.210 62.300 0.298 0.000 0.863 253 V CB 1.646 33.657 31.823 0.313 0.000 0.999 253 V HN 1.111 nan 8.190 nan 0.000 0.423 254 S N 3.916 119.731 115.700 0.192 0.000 2.549 254 S HA 0.836 5.307 4.470 0.001 0.000 0.297 254 S C -0.790 173.906 174.600 0.161 0.000 1.115 254 S CA -0.761 57.561 58.200 0.204 0.000 1.059 254 S CB 2.041 65.350 63.200 0.181 0.000 1.046 254 S HN 0.425 nan 8.310 nan 0.000 0.506 255 V N 2.627 122.679 119.914 0.229 0.000 2.376 255 V HA 0.475 4.596 4.120 0.001 0.000 0.287 255 V C -0.465 175.778 176.094 0.248 0.000 1.015 255 V CA -0.537 61.890 62.300 0.211 0.000 0.834 255 V CB 1.415 33.392 31.823 0.258 0.000 1.001 255 V HN 1.010 nan 8.190 nan 0.000 0.428 256 S N 4.104 119.868 115.700 0.106 0.000 2.433 256 S HA 0.843 5.313 4.470 0.001 0.000 0.310 256 S C 0.030 174.623 174.600 -0.011 0.000 1.097 256 S CA -0.459 57.778 58.200 0.061 0.000 1.103 256 S CB 1.641 64.858 63.200 0.027 0.000 0.992 256 S HN 1.000 nan 8.310 nan 0.000 0.469 257 A N 2.965 125.785 122.820 0.001 0.000 2.386 257 A HA 0.807 5.128 4.320 0.001 0.000 0.311 257 A C -0.901 176.543 177.584 -0.233 0.000 1.068 257 A CA -0.715 51.195 52.037 -0.212 0.000 0.743 257 A CB 1.155 19.987 19.000 -0.279 0.000 1.258 257 A HN 0.611 nan 8.150 nan 0.000 0.429 258 V N 2.356 122.108 119.914 -0.271 0.000 2.448 258 V HA 0.558 4.678 4.120 0.001 0.000 0.295 258 V C -0.811 175.114 176.094 -0.281 0.000 1.025 258 V CA -0.211 62.013 62.300 -0.127 0.000 0.859 258 V CB 0.804 32.642 31.823 0.026 0.000 0.988 258 V HN 0.760 nan 8.190 nan 0.000 0.431 259 F N 1.490 121.468 119.950 0.047 0.000 2.518 259 F HA 0.664 5.192 4.527 0.001 0.000 0.338 259 F C 1.475 177.288 175.800 0.022 0.000 1.065 259 F CA -0.187 57.838 58.000 0.042 0.000 1.012 259 F CB 1.474 40.504 39.000 0.050 0.000 1.297 259 F HN 0.497 nan 8.300 nan 0.000 0.489 260 A N 0.717 123.681 122.820 0.239 0.000 1.902 260 A HA -0.055 4.265 4.320 0.001 0.000 0.217 260 A C 0.356 178.002 177.584 0.103 0.000 1.181 260 A CA 1.452 53.564 52.037 0.125 0.000 0.623 260 A CB -0.798 18.265 19.000 0.103 0.000 0.818 260 A HN 0.835 nan 8.150 nan 0.000 0.443 261 N N -2.175 116.596 118.700 0.118 0.000 2.577 261 N HA 0.461 5.201 4.740 0.001 0.000 0.285 261 N C -0.834 174.706 175.510 0.049 0.000 1.309 261 N CA -0.718 52.370 53.050 0.063 0.000 0.798 261 N CB 0.733 39.240 38.487 0.034 0.000 1.463 261 N HN 0.296 nan 8.380 nan 0.000 0.518 262 Q N 0.463 120.273 119.800 0.017 0.000 2.492 262 Q HA 0.396 4.737 4.340 0.001 0.000 0.238 262 Q C 0.120 176.101 176.000 -0.032 0.000 1.045 262 Q CA -0.390 55.411 55.803 -0.003 0.000 0.934 262 Q CB 0.474 29.208 28.738 -0.006 0.000 1.276 262 Q HN 0.661 nan 8.270 nan 0.000 0.521 263 A N 0.000 122.792 122.820 -0.046 0.000 2.254 263 A HA 0.000 4.321 4.320 0.001 0.000 0.244 263 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 263 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486