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 2c1o_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVRPGTSVKL ScKASGYSFT NYWMNWLRQR PGQGLDWIGM DATA SEQUENCE IPSDSETRLN QKFKDKATLT VDRSSSTAYI QPTSEDSAVY YcARDDYDGX DATA SEQUENCE AFWGQGTLVT VSAAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPAPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDC 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.526 176.600 -0.124 0.000 1.382 1 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 2 V N 2.401 122.172 119.914 -0.237 0.000 2.994 2 V HA 0.690 4.810 4.120 0.000 0.000 0.318 2 V C -0.538 175.446 176.094 -0.182 0.000 1.085 2 V CA -0.308 61.819 62.300 -0.288 0.000 0.998 2 V CB 1.930 33.371 31.823 -0.636 0.000 1.063 2 V HN 0.835 nan 8.190 nan 0.000 0.447 3 Q N 2.059 121.801 119.800 -0.095 0.000 2.426 3 Q HA 0.683 5.023 4.340 0.000 0.000 0.278 3 Q C -2.486 173.524 176.000 0.017 0.000 1.007 3 Q CA -0.855 54.941 55.803 -0.012 0.000 0.850 3 Q CB 1.797 30.533 28.738 -0.002 0.000 1.427 3 Q HN 0.411 nan 8.270 nan 0.000 0.391 4 L N 2.098 123.359 121.223 0.063 0.000 2.305 4 L HA 0.476 4.816 4.340 0.000 0.000 0.284 4 L C -0.662 176.241 176.870 0.056 0.000 1.013 4 L CA -0.315 54.557 54.840 0.053 0.000 0.819 4 L CB 1.702 43.802 42.059 0.069 0.000 1.227 4 L HN 0.703 nan 8.230 nan 0.000 0.417 5 Q N 2.815 122.630 119.800 0.025 0.000 2.431 5 Q HA 0.382 4.722 4.340 0.000 0.000 0.249 5 Q C -0.915 175.120 176.000 0.058 0.000 1.025 5 Q CA -0.159 55.667 55.803 0.037 0.000 0.835 5 Q CB 0.845 29.587 28.738 0.007 0.000 1.207 5 Q HN 0.529 nan 8.270 nan 0.000 0.490 6 Q N 0.807 120.667 119.800 0.101 0.000 2.256 6 Q HA 0.428 4.768 4.340 0.000 0.000 0.232 6 Q C -0.009 176.060 176.000 0.116 0.000 0.965 6 Q CA -0.517 55.373 55.803 0.145 0.000 0.908 6 Q CB 1.139 29.999 28.738 0.203 0.000 1.209 6 Q HN 0.792 nan 8.270 nan 0.000 0.489 7 S N -0.201 115.575 115.700 0.127 0.000 2.596 7 S HA 0.339 4.809 4.470 0.000 0.000 0.260 7 S C 0.500 175.143 174.600 0.072 0.000 1.336 7 S CA -0.528 57.726 58.200 0.091 0.000 0.993 7 S CB 0.539 63.794 63.200 0.091 0.000 0.923 7 S HN 0.696 nan 8.310 nan 0.000 0.567 8 G N -0.204 108.627 108.800 0.053 0.000 2.634 8 G HA2 0.516 4.476 3.960 0.000 0.000 0.255 8 G HA3 0.516 4.476 3.960 0.000 0.000 0.255 8 G C 0.315 175.238 174.900 0.039 0.000 1.205 8 G CA -0.561 44.565 45.100 0.043 0.000 0.884 8 G HN 1.294 nan 8.290 nan 0.000 0.549 9 A N -0.271 122.571 122.820 0.037 0.000 2.613 9 A HA 0.372 4.692 4.320 0.000 0.000 0.230 9 A C 0.323 177.927 177.584 0.033 0.000 1.051 9 A CA 0.771 52.831 52.037 0.038 0.000 0.754 9 A CB 0.185 19.205 19.000 0.033 0.000 0.979 9 A HN 0.632 nan 8.150 nan 0.000 0.510 10 E N 0.487 120.710 120.200 0.038 0.000 2.241 10 E HA 0.474 4.824 4.350 0.000 0.000 0.263 10 E C -1.273 175.356 176.600 0.049 0.000 0.882 10 E CA -0.312 56.106 56.400 0.030 0.000 0.769 10 E CB 1.400 31.102 29.700 0.003 0.000 1.185 10 E HN 0.583 nan 8.360 nan 0.000 0.415 11 L N 5.412 126.669 121.223 0.056 0.000 2.255 11 L HA 0.549 4.889 4.340 0.000 0.000 0.289 11 L C -1.290 175.622 176.870 0.069 0.000 1.046 11 L CA -0.737 54.157 54.840 0.090 0.000 0.816 11 L CB 0.620 42.745 42.059 0.111 0.000 1.197 11 L HN 0.351 nan 8.230 nan 0.000 0.427 12 V N 5.156 125.109 119.914 0.065 0.000 2.417 12 V HA 0.488 4.608 4.120 0.000 0.000 0.291 12 V C 0.020 176.135 176.094 0.034 0.000 1.024 12 V CA -0.935 61.386 62.300 0.034 0.000 0.861 12 V CB 1.559 33.388 31.823 0.010 0.000 0.985 12 V HN 0.657 nan 8.190 nan 0.000 0.436 13 R N 5.504 126.015 120.500 0.019 0.000 2.316 13 R HA 0.296 4.636 4.340 0.000 0.000 0.314 13 R C -2.426 173.869 176.300 -0.007 0.000 1.069 13 R CA -2.389 53.713 56.100 0.003 0.000 0.959 13 R CB 0.425 30.723 30.300 -0.002 0.000 0.987 13 R HN 0.461 nan 8.270 nan 0.000 0.446 14 P HA -0.148 nan 4.420 nan 0.000 0.263 14 P C 0.745 178.035 177.300 -0.017 0.000 1.168 14 P CA 1.092 64.183 63.100 -0.015 0.000 0.759 14 P CB 0.538 32.224 31.700 -0.024 0.000 0.782 15 G N 1.772 110.563 108.800 -0.014 0.000 2.345 15 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 15 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 15 G C 0.306 175.195 174.900 -0.018 0.000 1.058 15 G CA 0.325 45.416 45.100 -0.016 0.000 0.632 15 G HN 0.923 nan 8.290 nan 0.000 0.508 16 T N 0.182 114.724 114.554 -0.019 0.000 2.918 16 T HA 0.692 5.042 4.350 0.000 0.000 0.283 16 T C 0.706 175.388 174.700 -0.031 0.000 1.001 16 T CA 0.758 62.843 62.100 -0.024 0.000 1.041 16 T CB 1.766 70.621 68.868 -0.022 0.000 1.028 16 T HN 1.600 nan 8.240 nan 0.000 0.511 17 S N 0.637 116.312 115.700 -0.041 0.000 2.681 17 S HA 0.752 5.222 4.470 0.000 0.000 0.270 17 S C -0.330 174.227 174.600 -0.070 0.000 1.209 17 S CA -0.723 57.443 58.200 -0.057 0.000 0.988 17 S CB 0.694 63.858 63.200 -0.061 0.000 1.006 17 S HN 1.005 nan 8.310 nan 0.000 0.558 18 V N -0.336 119.518 119.914 -0.100 0.000 3.049 18 V HA 0.676 4.796 4.120 0.000 0.000 0.309 18 V C -0.822 175.178 176.094 -0.157 0.000 1.148 18 V CA -0.971 61.258 62.300 -0.118 0.000 0.990 18 V CB 1.829 33.574 31.823 -0.130 0.000 1.039 18 V HN 1.060 nan 8.190 nan 0.000 0.430 19 K N 2.538 122.851 120.400 -0.144 0.000 2.613 19 K HA 0.718 5.038 4.320 0.000 0.000 0.248 19 K C -1.529 175.013 176.600 -0.097 0.000 0.959 19 K CA -0.545 55.652 56.287 -0.150 0.000 0.855 19 K CB 1.406 33.811 32.500 -0.160 0.000 1.143 19 K HN 0.721 nan 8.250 nan 0.000 0.437 20 L N 1.812 122.954 121.223 -0.135 0.000 2.400 20 L HA 0.583 4.923 4.340 0.000 0.000 0.264 20 L C 0.235 177.208 176.870 0.172 0.000 1.061 20 L CA -0.844 53.968 54.840 -0.047 0.000 0.799 20 L CB 1.701 43.638 42.059 -0.203 0.000 1.240 20 L HN 0.734 nan 8.230 nan 0.000 0.461 21 S N -0.984 114.875 115.700 0.264 0.000 2.661 21 S HA 0.675 5.145 4.470 0.000 0.000 0.285 21 S C -1.180 173.598 174.600 0.298 0.000 1.138 21 S CA -0.826 57.561 58.200 0.310 0.000 0.855 21 S CB 1.958 65.314 63.200 0.261 0.000 1.136 21 S HN 0.728 nan 8.310 nan 0.000 0.484 22 c N 1.376 120.055 118.600 0.132 0.000 2.607 22 c HA 0.784 5.354 4.570 0.000 0.000 0.350 22 c C -1.264 172.777 174.090 -0.081 0.000 1.101 22 c CA -0.429 55.922 56.329 0.036 0.000 1.282 22 c CB 0.677 43.134 42.510 -0.090 0.000 1.825 22 c HN 1.066 nan 8.230 nan 0.000 0.460 23 K N 4.375 124.727 120.400 -0.079 0.000 2.334 23 K HA 0.754 5.074 4.320 0.000 0.000 0.265 23 K C -0.084 176.426 176.600 -0.150 0.000 1.039 23 K CA 0.015 56.207 56.287 -0.159 0.000 0.920 23 K CB 1.041 33.467 32.500 -0.123 0.000 1.160 23 K HN 0.877 nan 8.250 nan 0.000 0.451 24 A N 2.890 125.574 122.820 -0.227 0.000 2.302 24 A HA 0.687 5.007 4.320 0.000 0.000 0.285 24 A C -0.669 176.738 177.584 -0.295 0.000 1.105 24 A CA -0.146 51.788 52.037 -0.171 0.000 0.816 24 A CB 0.490 19.453 19.000 -0.062 0.000 1.067 24 A HN 0.918 nan 8.150 nan 0.000 0.489 25 S N -0.206 115.355 115.700 -0.232 0.000 2.548 25 S HA 0.614 5.084 4.470 0.000 0.000 0.278 25 S C 0.091 174.589 174.600 -0.170 0.000 1.150 25 S CA 0.377 58.437 58.200 -0.232 0.000 0.907 25 S CB 0.953 64.058 63.200 -0.158 0.000 1.108 25 S HN 2.679 nan 8.310 nan 0.000 0.459 26 G N 0.891 109.592 108.800 -0.164 0.000 2.184 26 G HA2 -0.025 3.935 3.960 0.000 0.000 0.206 26 G HA3 -0.025 3.935 3.960 0.000 0.000 0.206 26 G C -0.359 174.524 174.900 -0.029 0.000 0.995 26 G CA 0.665 45.707 45.100 -0.096 0.000 0.651 26 G HN 2.193 nan 8.290 nan 0.000 0.511 27 Y N -1.162 119.062 120.300 -0.127 0.000 2.744 27 Y HA 0.810 5.360 4.550 0.000 0.000 0.330 27 Y C -0.264 175.642 175.900 0.010 0.000 1.263 27 Y CA -1.026 57.012 58.100 -0.103 0.000 1.065 27 Y CB 0.868 39.173 38.460 -0.259 0.000 1.306 27 Y HN 0.463 nan 8.280 nan 0.000 0.459 28 S N 2.349 118.261 115.700 0.354 0.000 2.404 28 S HA 0.372 4.842 4.470 0.000 0.000 0.309 28 S C -0.568 174.253 174.600 0.368 0.000 1.076 28 S CA -0.556 57.798 58.200 0.255 0.000 1.095 28 S CB -0.814 62.567 63.200 0.302 0.000 0.972 28 S HN 0.517 nan 8.310 nan 0.000 0.484 29 F N 4.629 124.478 119.950 -0.169 0.000 2.579 29 F HA 0.168 4.695 4.527 -0.000 0.000 0.311 29 F C 2.119 177.973 175.800 0.089 0.000 1.272 29 F CA 1.425 59.396 58.000 -0.050 0.000 1.335 29 F CB 0.123 39.016 39.000 -0.178 0.000 1.191 29 F HN 0.894 nan 8.300 nan 0.000 0.575 30 T N -1.875 112.534 114.554 -0.241 0.000 8.413 30 T HA -0.379 3.971 4.350 0.000 0.000 0.334 30 T C 0.730 175.360 174.700 -0.115 0.000 1.928 30 T CA 1.868 63.856 62.100 -0.186 0.000 2.815 30 T CB -2.243 66.599 68.868 -0.043 0.000 2.611 30 T HN 0.802 nan 8.240 nan 0.000 1.239 31 N N -0.806 117.911 118.700 0.028 0.000 2.197 31 N HA 0.316 5.056 4.740 0.000 0.000 0.201 31 N C -0.761 174.505 175.510 -0.408 0.000 1.148 31 N CA -0.129 52.866 53.050 -0.091 0.000 0.883 31 N CB 0.693 39.226 38.487 0.077 0.000 1.012 31 N HN 0.501 nan 8.380 nan 0.000 0.507 32 Y N -1.299 118.944 120.300 -0.094 0.000 2.588 32 Y HA 0.311 4.861 4.550 0.000 0.000 0.343 32 Y C -0.968 174.812 175.900 -0.200 0.000 1.065 32 Y CA -1.300 56.725 58.100 -0.124 0.000 1.038 32 Y CB 0.359 38.719 38.460 -0.167 0.000 1.297 32 Y HN -0.082 nan 8.280 nan 0.000 0.467 33 W N 2.856 124.159 121.300 0.006 0.000 2.170 33 W HA 0.470 5.130 4.660 -0.000 0.000 0.336 33 W C -0.126 176.350 176.519 -0.072 0.000 1.283 33 W CA -0.113 57.210 57.345 -0.036 0.000 1.224 33 W CB 0.570 30.021 29.460 -0.016 0.000 1.132 33 W HN 0.077 nan 8.180 nan 0.000 0.571 34 M N 4.519 124.214 119.600 0.158 0.000 2.181 34 M HA 0.265 4.745 4.480 0.000 0.000 0.323 34 M C -0.708 175.578 176.300 -0.023 0.000 1.004 34 M CA -0.598 54.686 55.300 -0.026 0.000 0.941 34 M CB 0.620 33.141 32.600 -0.132 0.000 1.579 34 M HN 0.462 nan 8.290 nan 0.000 0.427 35 N N 2.530 121.145 118.700 -0.142 0.000 2.443 35 N HA 0.472 5.212 4.740 0.000 0.000 0.293 35 N C -1.522 173.771 175.510 -0.361 0.000 1.159 35 N CA -0.248 52.724 53.050 -0.129 0.000 0.904 35 N CB 1.652 40.167 38.487 0.047 0.000 1.214 35 N HN 0.591 nan 8.380 nan 0.000 0.513 36 W N 0.991 122.116 121.300 -0.293 0.000 2.683 36 W HA 0.472 5.132 4.660 0.000 0.000 0.329 36 W C -0.793 175.530 176.519 -0.326 0.000 1.037 36 W CA -0.649 56.553 57.345 -0.239 0.000 1.232 36 W CB 1.224 30.560 29.460 -0.206 0.000 1.390 36 W HN 0.040 nan 8.180 nan 0.000 0.465 37 L N 3.334 124.662 121.223 0.176 0.000 2.354 37 L HA 0.627 4.967 4.340 0.000 0.000 0.269 37 L C -0.173 176.804 176.870 0.178 0.000 1.005 37 L CA -1.285 53.635 54.840 0.134 0.000 0.819 37 L CB 1.803 44.008 42.059 0.245 0.000 1.311 37 L HN 0.503 nan 8.230 nan 0.000 0.423 38 R N 1.328 121.838 120.500 0.016 0.000 2.711 38 R HA 0.528 4.868 4.340 0.000 0.000 0.284 38 R C -1.070 175.212 176.300 -0.029 0.000 0.968 38 R CA -0.509 55.460 56.100 -0.218 0.000 0.924 38 R CB 2.059 32.135 30.300 -0.372 0.000 1.162 38 R HN 0.756 nan 8.270 nan 0.000 0.465 39 Q N 3.636 123.375 119.800 -0.101 0.000 2.414 39 Q HA 0.270 4.610 4.340 0.000 0.000 0.256 39 Q C -1.048 174.933 176.000 -0.032 0.000 0.974 39 Q CA -0.586 55.240 55.803 0.038 0.000 0.723 39 Q CB 1.204 30.061 28.738 0.199 0.000 1.281 39 Q HN 0.533 nan 8.270 nan 0.000 0.470 40 R N 3.355 123.852 120.500 -0.006 0.000 2.738 40 R HA 0.088 4.428 4.340 0.000 0.000 0.268 40 R C -1.724 174.597 176.300 0.035 0.000 1.062 40 R CA -1.140 54.965 56.100 0.008 0.000 1.158 40 R CB 0.049 30.372 30.300 0.038 0.000 1.046 40 R HN 0.503 nan 8.270 nan 0.000 0.493 41 P HA -0.280 nan 4.420 nan 0.000 0.223 41 P C 0.919 178.253 177.300 0.058 0.000 0.816 41 P CA 1.872 65.008 63.100 0.061 0.000 1.074 41 P CB -0.078 31.667 31.700 0.076 0.000 0.700 42 G N -2.064 106.770 108.800 0.057 0.000 2.813 42 G HA2 -0.062 3.898 3.960 0.000 0.000 0.209 42 G HA3 -0.062 3.898 3.960 0.000 0.000 0.209 42 G C 0.602 175.531 174.900 0.048 0.000 1.150 42 G CA 0.029 45.160 45.100 0.052 0.000 0.785 42 G HN 0.258 nan 8.290 nan 0.000 0.535 43 Q N 0.200 120.031 119.800 0.051 0.000 2.526 43 Q HA 0.364 4.704 4.340 0.000 0.000 0.207 43 Q C 1.069 177.105 176.000 0.060 0.000 1.078 43 Q CA 0.161 55.996 55.803 0.054 0.000 1.041 43 Q CB 0.149 28.922 28.738 0.058 0.000 1.228 43 Q HN 0.139 nan 8.270 nan 0.000 0.603 44 G N -0.347 108.492 108.800 0.065 0.000 2.928 44 G HA2 0.480 4.440 3.960 0.000 0.000 0.163 44 G HA3 0.480 4.440 3.960 0.000 0.000 0.163 44 G C -0.520 174.439 174.900 0.098 0.000 1.573 44 G CA -0.553 44.590 45.100 0.070 0.000 1.084 44 G HN 0.346 nan 8.290 nan 0.000 0.569 45 L N 0.480 121.773 121.223 0.116 0.000 2.325 45 L HA 0.452 4.792 4.340 0.000 0.000 0.278 45 L C -1.116 175.869 176.870 0.192 0.000 1.023 45 L CA -0.708 54.231 54.840 0.166 0.000 0.811 45 L CB 2.020 44.190 42.059 0.186 0.000 1.249 45 L HN 0.317 nan 8.230 nan 0.000 0.431 46 D N 1.622 122.150 120.400 0.214 0.000 2.629 46 D HA 0.155 4.795 4.640 0.000 0.000 0.250 46 D C -1.399 175.044 176.300 0.239 0.000 1.126 46 D CA -0.322 53.835 54.000 0.261 0.000 0.852 46 D CB 2.486 43.473 40.800 0.311 0.000 1.335 46 D HN 0.377 nan 8.370 nan 0.000 0.518 47 W N 4.091 125.461 121.300 0.117 0.000 2.332 47 W HA 0.314 4.974 4.660 0.000 0.000 0.306 47 W C 0.331 176.852 176.519 0.005 0.000 1.149 47 W CA -0.433 56.945 57.345 0.055 0.000 1.271 47 W CB 0.370 29.864 29.460 0.057 0.000 1.243 47 W HN 0.425 nan 8.180 nan 0.000 0.459 48 I N 4.919 125.069 120.570 -0.701 0.000 2.235 48 I HA 0.218 4.388 4.170 0.000 0.000 0.241 48 I C 1.603 177.147 176.117 -0.955 0.000 1.085 48 I CA 1.479 62.219 61.300 -0.932 0.000 1.378 48 I CB -0.644 36.853 38.000 -0.839 0.000 1.076 48 I HN 0.587 nan 8.210 nan 0.000 0.415 49 G N -0.066 107.791 108.800 -1.572 0.000 2.325 49 G HA2 0.548 4.508 3.960 0.000 0.000 0.295 49 G HA3 0.548 4.508 3.960 0.000 0.000 0.295 49 G C -1.347 173.047 174.900 -0.845 0.000 1.274 49 G CA -0.331 43.872 45.100 -1.494 0.000 0.857 49 G HN 0.101 nan 8.290 nan 0.000 0.499 50 M N -1.124 118.427 119.600 -0.081 0.000 2.683 50 M HA 0.898 5.378 4.480 0.000 0.000 0.274 50 M C -0.993 175.559 176.300 0.419 0.000 1.272 50 M CA -0.889 54.559 55.300 0.248 0.000 0.833 50 M CB 2.426 35.281 32.600 0.425 0.000 1.708 50 M HN 0.964 nan 8.290 nan 0.000 0.463 51 I N -0.633 120.245 120.570 0.513 0.000 4.117 51 I HA 0.607 4.777 4.170 0.000 0.000 0.258 51 I C -2.435 173.673 176.117 -0.014 0.000 1.024 51 I CA -1.309 60.208 61.300 0.361 0.000 1.482 51 I CB 2.161 40.271 38.000 0.184 0.000 1.147 51 I HN 0.648 nan 8.210 nan 0.000 0.382 52 P HA 0.134 nan 4.420 nan 0.000 0.220 52 P C 1.291 178.409 177.300 -0.302 0.000 1.051 52 P CA 1.209 63.970 63.100 -0.565 0.000 1.049 52 P CB 0.460 31.364 31.700 -1.327 0.000 0.926 53 S N 0.854 116.379 115.700 -0.291 0.000 2.380 53 S HA -0.177 4.293 4.470 0.000 0.000 0.213 53 S C 2.016 176.533 174.600 -0.138 0.000 1.037 53 S CA 1.530 59.630 58.200 -0.167 0.000 1.034 53 S CB -1.924 61.178 63.200 -0.163 0.000 1.022 53 S HN -0.007 nan 8.310 nan 0.000 0.418 54 D N 1.098 121.392 120.400 -0.176 0.000 2.221 54 D HA -0.142 4.498 4.640 0.000 0.000 0.204 54 D C 0.744 176.989 176.300 -0.092 0.000 0.982 54 D CA 1.424 55.351 54.000 -0.123 0.000 0.857 54 D CB -0.251 40.465 40.800 -0.139 0.000 0.934 54 D HN 0.511 nan 8.370 nan 0.000 0.475 55 S N -0.218 115.405 115.700 -0.129 0.000 3.698 55 S HA -0.241 4.229 4.470 0.000 0.000 0.338 55 S C -0.201 174.392 174.600 -0.011 0.000 1.089 55 S CA 0.839 59.004 58.200 -0.059 0.000 0.991 55 S CB -1.187 62.009 63.200 -0.007 0.000 0.909 55 S HN 0.510 nan 8.310 nan 0.000 0.485 56 E N 1.480 121.658 120.200 -0.036 0.000 2.277 56 E HA 0.689 5.039 4.350 0.000 0.000 0.274 56 E C 0.205 176.942 176.600 0.229 0.000 1.022 56 E CA 0.441 56.896 56.400 0.093 0.000 0.853 56 E CB 1.341 31.117 29.700 0.126 0.000 1.086 56 E HN 0.465 nan 8.360 nan 0.000 0.397 57 T N 1.194 115.906 114.554 0.262 0.000 2.886 57 T HA 0.714 5.064 4.350 0.000 0.000 0.292 57 T C -0.535 174.320 174.700 0.257 0.000 1.012 57 T CA -1.068 61.212 62.100 0.300 0.000 0.982 57 T CB 1.296 70.279 68.868 0.192 0.000 1.018 57 T HN 0.272 nan 8.240 nan 0.000 0.451 58 R N 1.913 122.566 120.500 0.255 0.000 2.358 58 R HA 0.617 4.957 4.340 0.000 0.000 0.309 58 R C -1.194 175.248 176.300 0.238 0.000 1.026 58 R CA -0.550 55.669 56.100 0.198 0.000 0.909 58 R CB 0.470 30.833 30.300 0.105 0.000 1.153 58 R HN 0.606 nan 8.270 nan 0.000 0.515 59 L N 1.138 122.470 121.223 0.181 0.000 2.331 59 L HA 0.537 4.877 4.340 0.000 0.000 0.275 59 L C 0.465 177.482 176.870 0.245 0.000 1.022 59 L CA -1.000 53.917 54.840 0.129 0.000 0.812 59 L CB 0.830 42.944 42.059 0.092 0.000 1.257 59 L HN 0.372 nan 8.230 nan 0.000 0.435 60 N N 1.306 120.173 118.700 0.280 0.000 2.454 60 N HA -0.036 4.704 4.740 0.000 0.000 0.260 60 N C 0.732 176.412 175.510 0.283 0.000 1.218 60 N CA 0.107 53.411 53.050 0.422 0.000 0.904 60 N CB 1.021 39.855 38.487 0.579 0.000 1.065 60 N HN 0.537 nan 8.380 nan 0.000 0.462 61 Q N 3.469 123.384 119.800 0.190 0.000 2.135 61 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 61 Q C 1.281 177.303 176.000 0.038 0.000 0.981 61 Q CA 1.323 57.188 55.803 0.103 0.000 0.856 61 Q CB -0.103 28.675 28.738 0.068 0.000 0.902 61 Q HN 0.613 nan 8.270 nan 0.000 0.425 62 K N -0.028 120.357 120.400 -0.025 0.000 2.059 62 K HA -0.142 4.178 4.320 0.000 0.000 0.212 62 K C 1.629 177.981 176.600 -0.413 0.000 1.050 62 K CA 1.162 57.274 56.287 -0.291 0.000 0.927 62 K CB -0.363 31.817 32.500 -0.534 0.000 0.714 62 K HN 0.304 nan 8.250 nan 0.000 0.447 63 F N 1.236 121.209 119.950 0.037 0.000 2.645 63 F HA 0.180 4.707 4.527 0.000 0.000 0.300 63 F C 1.943 177.747 175.800 0.008 0.000 1.115 63 F CA -0.274 57.737 58.000 0.018 0.000 1.355 63 F CB -0.124 38.878 39.000 0.002 0.000 1.026 63 F HN -0.029 nan 8.300 nan 0.000 0.536 64 K N 1.030 121.504 120.400 0.122 0.000 1.977 64 K HA -0.187 4.133 4.320 0.000 0.000 0.218 64 K C 0.442 177.081 176.600 0.065 0.000 1.051 64 K CA 2.044 58.384 56.287 0.088 0.000 0.953 64 K CB -0.190 32.345 32.500 0.059 0.000 0.727 64 K HN 0.085 nan 8.250 nan 0.000 0.445 65 D N 0.551 120.976 120.400 0.041 0.000 3.038 65 D HA 0.039 4.679 4.640 0.000 0.000 0.243 65 D C 0.499 176.818 176.300 0.033 0.000 1.245 65 D CA 0.408 54.424 54.000 0.028 0.000 0.871 65 D CB 0.889 41.697 40.800 0.013 0.000 1.089 65 D HN 0.295 nan 8.370 nan 0.000 0.464 66 K N -0.673 119.762 120.400 0.059 0.000 2.929 66 K HA 0.190 4.511 4.320 0.000 0.000 0.188 66 K C -0.086 176.545 176.600 0.052 0.000 1.654 66 K CA -0.081 56.249 56.287 0.071 0.000 1.349 66 K CB 1.041 33.621 32.500 0.133 0.000 1.879 66 K HN 0.067 nan 8.250 nan 0.000 0.626 67 A N 0.815 123.677 122.820 0.070 0.000 2.320 67 A HA 0.683 5.003 4.320 0.000 0.000 0.334 67 A C -0.929 176.641 177.584 -0.024 0.000 1.147 67 A CA -0.256 51.773 52.037 -0.015 0.000 0.820 67 A CB 1.627 20.605 19.000 -0.036 0.000 1.218 67 A HN 0.083 nan 8.150 nan 0.000 0.482 68 T N 2.452 116.965 114.554 -0.070 0.000 3.170 68 T HA 0.421 4.771 4.350 0.000 0.000 0.315 68 T C -0.668 174.018 174.700 -0.024 0.000 0.967 68 T CA -0.247 61.837 62.100 -0.027 0.000 1.024 68 T CB 0.287 69.140 68.868 -0.025 0.000 1.018 68 T HN 0.499 nan 8.240 nan 0.000 0.449 69 L N 3.588 124.836 121.223 0.042 0.000 2.357 69 L HA 0.827 5.167 4.340 0.000 0.000 0.273 69 L C 0.621 177.585 176.870 0.155 0.000 1.080 69 L CA -0.739 54.179 54.840 0.130 0.000 0.803 69 L CB 1.260 43.446 42.059 0.210 0.000 1.174 69 L HN 0.729 nan 8.230 nan 0.000 0.443 70 T N -0.832 113.859 114.554 0.227 0.000 2.821 70 T HA 0.736 5.086 4.350 0.000 0.000 0.306 70 T C -0.846 174.018 174.700 0.273 0.000 1.313 70 T CA -0.733 61.502 62.100 0.226 0.000 1.012 70 T CB 2.130 71.135 68.868 0.228 0.000 1.298 70 T HN 0.248 nan 8.240 nan 0.000 0.502 71 V N 0.832 120.884 119.914 0.230 0.000 2.932 71 V HA 0.633 4.753 4.120 0.000 0.000 0.307 71 V C -1.587 174.635 176.094 0.214 0.000 1.147 71 V CA -0.791 61.638 62.300 0.215 0.000 0.951 71 V CB 2.223 34.148 31.823 0.171 0.000 1.031 71 V HN 1.153 nan 8.190 nan 0.000 0.426 72 D N 2.160 122.670 120.400 0.184 0.000 2.441 72 D HA 0.426 5.066 4.640 0.000 0.000 0.231 72 D C 1.016 177.379 176.300 0.105 0.000 1.073 72 D CA -0.495 53.588 54.000 0.139 0.000 0.850 72 D CB 1.333 42.210 40.800 0.130 0.000 1.062 72 D HN 0.411 nan 8.370 nan 0.000 0.524 73 R N 1.666 122.244 120.500 0.131 0.000 2.115 73 R HA -0.066 4.274 4.340 0.000 0.000 0.230 73 R C 1.881 178.190 176.300 0.014 0.000 1.111 73 R CA 1.045 57.223 56.100 0.130 0.000 0.976 73 R CB -0.158 30.205 30.300 0.105 0.000 0.870 73 R HN 0.324 nan 8.270 nan 0.000 0.445 74 S N 0.779 116.483 115.700 0.005 0.000 2.365 74 S HA -0.182 4.288 4.470 0.000 0.000 0.225 74 S C 1.952 176.506 174.600 -0.075 0.000 1.039 74 S CA 1.962 60.148 58.200 -0.022 0.000 1.033 74 S CB -0.207 62.993 63.200 0.000 0.000 0.887 74 S HN 0.547 nan 8.310 nan 0.000 0.447 75 S N 0.372 116.003 115.700 -0.115 0.000 2.539 75 S HA 0.261 4.731 4.470 0.000 0.000 0.221 75 S C 0.620 175.005 174.600 -0.358 0.000 0.987 75 S CA 0.505 58.598 58.200 -0.179 0.000 0.929 75 S CB -0.125 63.001 63.200 -0.124 0.000 0.832 75 S HN 0.924 nan 8.310 nan 0.000 0.492 76 S N -0.300 115.095 115.700 -0.509 0.000 3.608 76 S HA -0.169 4.301 4.470 0.000 0.000 0.382 76 S C -0.155 173.645 174.600 -1.334 0.000 0.945 76 S CA 0.760 58.187 58.200 -1.287 0.000 1.256 76 S CB -2.738 59.821 63.200 -1.069 0.000 0.913 76 S HN 0.857 nan 8.310 nan 0.000 0.518 77 T N 0.658 114.762 114.554 -0.751 0.000 2.848 77 T HA 0.728 5.078 4.350 0.000 0.000 0.285 77 T C 0.016 174.518 174.700 -0.330 0.000 0.995 77 T CA 0.161 61.973 62.100 -0.480 0.000 0.970 77 T CB 1.550 70.168 68.868 -0.416 0.000 0.976 77 T HN 1.501 nan 8.240 nan 0.000 0.441 78 A N 3.895 126.623 122.820 -0.152 0.000 2.282 78 A HA 0.847 5.167 4.320 0.000 0.000 0.319 78 A C -1.481 176.061 177.584 -0.071 0.000 1.121 78 A CA -0.487 51.556 52.037 0.011 0.000 0.836 78 A CB 0.606 19.710 19.000 0.173 0.000 1.146 78 A HN 0.876 nan 8.150 nan 0.000 0.494 79 Y N -0.541 119.991 120.300 0.386 0.000 2.545 79 Y HA 0.662 5.212 4.550 0.000 0.000 0.348 79 Y C -0.326 175.621 175.900 0.079 0.000 1.002 79 Y CA -0.677 57.559 58.100 0.227 0.000 1.039 79 Y CB 2.400 40.913 38.460 0.090 0.000 1.271 79 Y HN 0.687 nan 8.280 nan 0.000 0.467 80 I N 2.389 122.892 120.570 -0.112 0.000 2.534 80 I HA 0.380 4.550 4.170 0.000 0.000 0.288 80 I C -1.582 174.326 176.117 -0.349 0.000 1.077 80 I CA -0.381 60.630 61.300 -0.482 0.000 1.051 80 I CB 1.840 39.021 38.000 -1.364 0.000 1.234 80 I HN 0.745 nan 8.210 nan 0.000 0.425 81 Q N 9.032 128.687 119.800 -0.241 0.000 2.348 81 Q HA 0.829 5.169 4.340 0.000 0.000 0.271 81 Q C -2.856 173.033 176.000 -0.184 0.000 1.067 81 Q CA -1.481 54.205 55.803 -0.194 0.000 0.839 81 Q CB 2.973 31.637 28.738 -0.123 0.000 1.354 81 Q HN 0.441 nan 8.270 nan 0.000 0.447 82 P HA 0.106 nan 4.420 nan 0.000 0.415 82 P C -1.879 175.429 177.300 0.013 0.000 1.263 82 P CA -0.334 62.772 63.100 0.010 0.000 1.541 82 P CB 1.616 33.317 31.700 0.002 0.000 3.443 83 T N -3.239 111.331 114.554 0.027 0.000 2.693 83 T HA 0.512 4.862 4.350 0.000 0.000 0.278 83 T C 1.441 176.160 174.700 0.030 0.000 0.994 83 T CA 0.348 62.459 62.100 0.019 0.000 1.033 83 T CB 0.481 69.357 68.868 0.014 0.000 1.342 83 T HN 0.373 nan 8.240 nan 0.000 0.538 84 S N 0.470 116.181 115.700 0.018 0.000 2.359 84 S HA -0.198 4.272 4.470 0.000 0.000 0.224 84 S C 1.620 176.248 174.600 0.047 0.000 1.035 84 S CA 1.725 59.939 58.200 0.023 0.000 1.018 84 S CB -1.031 62.171 63.200 0.003 0.000 0.876 84 S HN 0.772 nan 8.310 nan 0.000 0.448 85 E N 2.220 122.447 120.200 0.045 0.000 2.045 85 E HA -0.186 4.164 4.350 0.000 0.000 0.212 85 E C 1.831 178.489 176.600 0.097 0.000 1.039 85 E CA 1.810 58.246 56.400 0.061 0.000 0.860 85 E CB -0.633 29.099 29.700 0.053 0.000 0.776 85 E HN 0.570 nan 8.360 nan 0.000 0.467 86 D N 0.721 121.194 120.400 0.122 0.000 2.311 86 D HA -0.129 4.511 4.640 0.000 0.000 0.204 86 D C 0.133 176.570 176.300 0.228 0.000 1.000 86 D CA 0.871 54.990 54.000 0.199 0.000 0.910 86 D CB -0.444 40.456 40.800 0.166 0.000 0.900 86 D HN 0.039 nan 8.370 nan 0.000 0.463 87 S N 0.391 116.183 115.700 0.152 0.000 2.546 87 S HA 0.359 4.829 4.470 0.000 0.000 0.290 87 S C 0.485 175.156 174.600 0.118 0.000 1.262 87 S CA 0.119 58.410 58.200 0.153 0.000 1.083 87 S CB 1.056 64.326 63.200 0.118 0.000 0.859 87 S HN 0.454 nan 8.310 nan 0.000 0.495 88 A N 3.441 126.332 122.820 0.120 0.000 3.287 88 A HA 0.692 5.012 4.320 0.000 0.000 0.299 88 A C -1.645 175.903 177.584 -0.059 0.000 1.086 88 A CA -0.639 51.372 52.037 -0.044 0.000 0.586 88 A CB 0.686 19.531 19.000 -0.257 0.000 1.539 88 A HN 0.550 nan 8.150 nan 0.000 0.694 89 V N 0.859 120.644 119.914 -0.215 0.000 2.444 89 V HA 0.544 4.664 4.120 0.000 0.000 0.294 89 V C -1.638 174.214 176.094 -0.403 0.000 1.022 89 V CA -0.261 61.916 62.300 -0.204 0.000 0.850 89 V CB 0.943 32.655 31.823 -0.184 0.000 0.992 89 V HN 0.629 nan 8.190 nan 0.000 0.426 90 Y N 4.349 124.532 120.300 -0.196 0.000 2.330 90 Y HA 0.679 5.229 4.550 0.000 0.000 0.336 90 Y C -0.367 175.498 175.900 -0.058 0.000 1.036 90 Y CA -0.665 57.393 58.100 -0.069 0.000 1.125 90 Y CB 1.355 39.788 38.460 -0.044 0.000 1.194 90 Y HN 0.527 nan 8.280 nan 0.000 0.469 91 Y N 1.236 121.812 120.300 0.459 0.000 2.524 91 Y HA 0.599 5.149 4.550 0.000 0.000 0.344 91 Y C -0.146 175.882 175.900 0.212 0.000 1.012 91 Y CA -1.518 56.813 58.100 0.385 0.000 1.068 91 Y CB 1.553 40.293 38.460 0.466 0.000 1.249 91 Y HN 0.699 nan 8.280 nan 0.000 0.468 92 c N 0.718 119.329 118.600 0.019 0.000 2.417 92 c HA 1.030 5.600 4.570 0.000 0.000 0.324 92 c C -0.228 173.606 174.090 -0.427 0.000 1.240 92 c CA -0.860 55.077 56.329 -0.655 0.000 1.632 92 c CB 0.142 41.946 42.510 -1.177 0.000 2.241 92 c HN 1.025 nan 8.230 nan 0.000 0.499 93 A N 3.162 125.631 122.820 -0.586 0.000 2.574 93 A HA 0.838 5.158 4.320 0.000 0.000 0.297 93 A C -1.000 176.321 177.584 -0.439 0.000 1.062 93 A CA -0.503 51.127 52.037 -0.678 0.000 0.686 93 A CB 1.337 19.320 19.000 -1.695 0.000 1.285 93 A HN 0.907 nan 8.150 nan 0.000 0.403 94 R N 1.293 121.623 120.500 -0.284 0.000 2.265 94 R HA 0.419 4.759 4.340 0.000 0.000 0.328 94 R C -1.737 174.435 176.300 -0.213 0.000 0.969 94 R CA -0.243 55.748 56.100 -0.182 0.000 0.832 94 R CB 1.190 31.400 30.300 -0.151 0.000 1.139 94 R HN 0.791 nan 8.270 nan 0.000 0.457 95 D N 3.509 123.803 120.400 -0.177 0.000 2.408 95 D HA 0.220 4.860 4.640 0.000 0.000 0.261 95 D C -1.537 174.662 176.300 -0.168 0.000 1.190 95 D CA -0.434 53.467 54.000 -0.165 0.000 0.910 95 D CB 0.657 41.391 40.800 -0.110 0.000 1.097 95 D HN 0.540 nan 8.370 nan 0.000 0.522 96 D N 0.098 120.355 120.400 -0.239 0.000 2.599 96 D HA 0.129 4.769 4.640 0.000 0.000 0.252 96 D C 0.913 176.987 176.300 -0.376 0.000 1.232 96 D CA -0.954 52.809 54.000 -0.396 0.000 0.819 96 D CB 0.251 40.682 40.800 -0.615 0.000 1.401 96 D HN 0.152 nan 8.370 nan 0.000 0.429 97 Y N -0.940 119.389 120.300 0.048 0.000 2.205 97 Y HA -0.268 4.282 4.550 -0.000 0.000 0.277 97 Y C 0.955 176.890 175.900 0.059 0.000 1.251 97 Y CA 1.499 59.624 58.100 0.042 0.000 1.154 97 Y CB -1.190 37.300 38.460 0.049 0.000 0.949 97 Y HN 0.327 nan 8.280 nan 0.000 0.524 98 D N 1.422 121.903 120.400 0.135 0.000 2.344 98 D HA 0.300 4.940 4.640 0.000 0.000 0.242 98 D C 1.146 177.473 176.300 0.045 0.000 1.159 98 D CA 1.297 55.417 54.000 0.201 0.000 0.859 98 D CB -0.277 40.755 40.800 0.386 0.000 0.925 98 D HN 0.636 nan 8.370 nan 0.000 0.510 102 F N 1.086 121.047 119.950 0.018 0.000 2.547 102 F HA 0.751 5.278 4.527 -0.000 0.000 0.316 102 F C -0.124 175.741 175.800 0.108 0.000 1.121 102 F CA -0.541 57.516 58.000 0.095 0.000 0.911 102 F CB 1.397 40.394 39.000 -0.006 0.000 1.179 102 F HN 0.668 nan 8.300 nan 0.000 0.443 103 W N 0.917 122.275 121.300 0.095 0.000 2.600 103 W HA 0.782 5.442 4.660 0.000 0.000 0.517 103 W C 0.507 177.090 176.519 0.106 0.000 1.750 103 W CA -0.726 56.653 57.345 0.057 0.000 1.805 103 W CB 0.269 29.711 29.460 -0.030 0.000 2.314 103 W HN 0.612 nan 8.180 nan 0.000 0.726 104 G N -0.541 108.528 108.800 0.448 0.000 2.685 104 G HA2 0.337 4.297 3.960 0.000 0.000 0.298 104 G HA3 0.337 4.297 3.960 0.000 0.000 0.298 104 G C 0.084 175.224 174.900 0.400 0.000 1.277 104 G CA -0.481 44.817 45.100 0.330 0.000 0.986 104 G HN 0.361 nan 8.290 nan 0.000 0.487 105 Q N -0.241 119.726 119.800 0.279 0.000 2.369 105 Q HA 0.215 4.555 4.340 0.000 0.000 0.206 105 Q C 0.922 177.099 176.000 0.296 0.000 0.963 105 Q CA 1.058 57.013 55.803 0.252 0.000 0.894 105 Q CB -0.355 28.476 28.738 0.154 0.000 0.965 105 Q HN 1.977 nan 8.270 nan 0.000 0.475 106 G N 0.671 109.637 108.800 0.277 0.000 2.777 106 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 106 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 106 G C -0.829 174.070 174.900 -0.001 0.000 1.177 106 G CA -0.070 45.008 45.100 -0.037 0.000 0.775 106 G HN 0.443 nan 8.290 nan 0.000 0.613 107 T N 1.409 115.967 114.554 0.006 0.000 2.815 107 T HA 0.555 4.905 4.350 0.000 0.000 0.289 107 T C 0.126 174.868 174.700 0.070 0.000 1.000 107 T CA -0.441 61.696 62.100 0.062 0.000 0.958 107 T CB 0.938 69.868 68.868 0.105 0.000 0.944 107 T HN 1.711 nan 8.240 nan 0.000 0.442 108 L N 6.563 127.817 121.223 0.052 0.000 2.410 108 L HA 0.655 4.995 4.340 0.000 0.000 0.273 108 L C -0.903 176.033 176.870 0.109 0.000 1.152 108 L CA 0.229 55.114 54.840 0.075 0.000 0.855 108 L CB 0.749 42.839 42.059 0.052 0.000 1.129 108 L HN 0.496 nan 8.230 nan 0.000 0.463 109 V N 4.239 124.255 119.914 0.170 0.000 2.540 109 V HA 0.570 4.690 4.120 0.000 0.000 0.302 109 V C -0.250 175.935 176.094 0.150 0.000 1.035 109 V CA -0.467 61.921 62.300 0.146 0.000 0.873 109 V CB 2.010 33.926 31.823 0.156 0.000 0.992 109 V HN 0.902 nan 8.190 nan 0.000 0.428 110 T N 3.773 118.402 114.554 0.125 0.000 2.847 110 T HA 0.527 4.877 4.350 0.000 0.000 0.291 110 T C -0.512 174.268 174.700 0.133 0.000 0.998 110 T CA -0.475 61.714 62.100 0.148 0.000 0.967 110 T CB 1.485 70.459 68.868 0.177 0.000 0.954 110 T HN 0.292 nan 8.240 nan 0.000 0.441 111 V N 3.064 123.045 119.914 0.113 0.000 2.350 111 V HA 0.807 4.927 4.120 0.000 0.000 0.276 111 V C 0.141 176.266 176.094 0.052 0.000 1.028 111 V CA -0.340 62.004 62.300 0.073 0.000 0.860 111 V CB 1.068 32.923 31.823 0.054 0.000 0.990 111 V HN 0.996 nan 8.190 nan 0.000 0.453 112 S N 3.344 119.061 115.700 0.029 0.000 2.604 112 S HA 0.540 5.010 4.470 0.000 0.000 0.296 112 S C 0.295 174.818 174.600 -0.129 0.000 1.097 112 S CA 0.213 58.367 58.200 -0.077 0.000 0.883 112 S CB 1.567 64.699 63.200 -0.115 0.000 1.081 112 S HN 1.050 nan 8.310 nan 0.000 0.448 113 A N 2.871 125.582 122.820 -0.181 0.000 2.238 113 A HA 0.662 4.982 4.320 0.000 0.000 0.208 113 A C 1.188 178.615 177.584 -0.261 0.000 1.177 113 A CA 0.671 52.612 52.037 -0.160 0.000 0.804 113 A CB -0.722 18.206 19.000 -0.119 0.000 0.823 113 A HN 1.599 nan 8.150 nan 0.000 0.482 114 A N 0.426 122.927 122.820 -0.532 0.000 2.567 114 A HA 0.371 4.691 4.320 0.000 0.000 0.240 114 A C 0.386 177.681 177.584 -0.480 0.000 1.053 114 A CA 0.259 51.819 52.037 -0.795 0.000 0.755 114 A CB -0.058 17.805 19.000 -1.896 0.000 0.978 114 A HN 0.309 nan 8.150 nan 0.000 0.507 115 K N 1.328 121.621 120.400 -0.179 0.000 2.095 115 K HA 0.464 4.784 4.320 0.000 0.000 0.252 115 K C 0.075 176.798 176.600 0.205 0.000 0.977 115 K CA -0.216 56.098 56.287 0.044 0.000 0.900 115 K CB 0.846 33.360 32.500 0.023 0.000 1.060 115 K HN 0.615 nan 8.250 nan 0.000 0.449 116 T N 2.544 117.261 114.554 0.270 0.000 2.849 116 T HA 0.052 4.402 4.350 0.000 0.000 0.289 116 T C -0.503 174.355 174.700 0.264 0.000 1.010 116 T CA 0.713 62.999 62.100 0.310 0.000 1.161 116 T CB -0.219 68.760 68.868 0.185 0.000 0.989 116 T HN 0.486 nan 8.240 nan 0.000 0.523 117 T N 6.755 121.522 114.554 0.355 0.000 3.050 117 T HA 0.371 4.721 4.350 0.000 0.000 0.310 117 T C -2.564 172.311 174.700 0.293 0.000 0.978 117 T CA -1.126 61.131 62.100 0.261 0.000 1.013 117 T CB 1.795 70.777 68.868 0.190 0.000 1.000 117 T HN 0.317 nan 8.240 nan 0.000 0.447 118 P HA 0.174 nan 4.420 nan 0.000 0.267 118 P C -2.518 174.830 177.300 0.081 0.000 1.200 118 P CA -1.141 62.100 63.100 0.236 0.000 0.772 118 P CB -0.144 31.649 31.700 0.156 0.000 0.855 119 P HA 0.061 nan 4.420 nan 0.000 0.273 119 P C -0.387 176.877 177.300 -0.059 0.000 1.250 119 P CA -0.088 62.999 63.100 -0.021 0.000 0.793 119 P CB 0.614 32.206 31.700 -0.179 0.000 1.011 120 S N 0.149 115.793 115.700 -0.094 0.000 2.530 120 S HA 0.380 4.850 4.470 0.000 0.000 0.322 120 S C -0.576 173.739 174.600 -0.475 0.000 1.085 120 S CA -0.651 57.384 58.200 -0.274 0.000 1.096 120 S CB 0.044 63.107 63.200 -0.229 0.000 0.988 120 S HN 0.170 nan 8.310 nan 0.000 0.466 121 V N 6.478 126.105 119.914 -0.480 0.000 2.407 121 V HA 0.464 4.584 4.120 0.000 0.000 0.278 121 V C -1.035 174.757 176.094 -0.503 0.000 1.037 121 V CA -0.405 61.656 62.300 -0.397 0.000 0.900 121 V CB 0.672 32.361 31.823 -0.224 0.000 0.983 121 V HN 0.853 nan 8.190 nan 0.000 0.459 122 Y N 5.762 126.073 120.300 0.019 0.000 2.409 122 Y HA 0.505 5.055 4.550 0.000 0.000 0.343 122 Y C -2.190 173.733 175.900 0.039 0.000 0.973 122 Y CA -2.677 55.441 58.100 0.030 0.000 1.064 122 Y CB 2.678 41.161 38.460 0.038 0.000 1.207 122 Y HN 0.436 nan 8.280 nan 0.000 0.452 123 P HA 0.226 nan 4.420 nan 0.000 0.285 123 P C -1.007 176.379 177.300 0.144 0.000 1.259 123 P CA -0.234 62.959 63.100 0.154 0.000 0.794 123 P CB 1.566 33.349 31.700 0.137 0.000 0.940 124 L N 2.619 123.920 121.223 0.130 0.000 2.371 124 L HA 0.512 4.852 4.340 0.000 0.000 0.262 124 L C 0.634 177.519 176.870 0.026 0.000 1.054 124 L CA -0.727 54.166 54.840 0.087 0.000 0.924 124 L CB 0.925 43.044 42.059 0.100 0.000 1.295 124 L HN 0.358 nan 8.230 nan 0.000 0.441 125 A N 3.639 126.481 122.820 0.037 0.000 2.310 125 A HA 0.770 5.090 4.320 0.000 0.000 0.299 125 A C -2.196 175.402 177.584 0.023 0.000 1.147 125 A CA -1.236 50.811 52.037 0.017 0.000 0.818 125 A CB 0.110 19.192 19.000 0.138 0.000 1.096 125 A HN 0.398 nan 8.150 nan 0.000 0.495 126 P HA 0.235 nan 4.420 nan 0.000 0.268 126 P C 0.889 178.240 177.300 0.083 0.000 1.208 126 P CA 0.498 63.621 63.100 0.038 0.000 0.777 126 P CB 0.751 32.489 31.700 0.063 0.000 0.875 127 G N -0.428 108.408 108.800 0.060 0.000 2.848 127 G HA2 0.144 4.104 3.960 0.000 0.000 0.213 127 G HA3 0.144 4.104 3.960 0.000 0.000 0.213 127 G C 0.618 175.551 174.900 0.054 0.000 1.101 127 G CA 0.248 45.383 45.100 0.058 0.000 0.778 127 G HN 0.489 nan 8.290 nan 0.000 0.536 128 S N -0.633 115.099 115.700 0.052 0.000 4.848 128 S HA 0.576 5.046 4.470 0.000 0.000 0.151 128 S C 1.512 176.141 174.600 0.049 0.000 1.055 128 S CA 0.355 58.582 58.200 0.045 0.000 1.208 128 S CB -0.489 62.730 63.200 0.031 0.000 2.035 128 S HN 0.443 nan 8.310 nan 0.000 0.792 129 A N 1.237 124.080 122.820 0.039 0.000 2.847 129 A HA 0.629 4.949 4.320 0.000 0.000 0.194 129 A C 1.714 179.328 177.584 0.051 0.000 1.893 129 A CA 1.354 53.414 52.037 0.038 0.000 0.983 129 A CB -1.433 17.583 19.000 0.027 0.000 1.762 129 A HN 1.766 nan 8.150 nan 0.000 0.802 130 A N -3.105 119.740 122.820 0.042 0.000 4.320 130 A HA -0.364 3.956 4.320 0.000 0.000 0.253 130 A C 1.586 179.208 177.584 0.064 0.000 0.699 130 A CA 2.336 54.401 52.037 0.047 0.000 1.188 130 A CB -2.390 16.639 19.000 0.050 0.000 1.126 130 A HN 0.769 nan 8.150 nan 0.000 0.699 131 Q N -1.115 118.727 119.800 0.070 0.000 1.956 131 Q HA -0.170 4.170 4.340 0.000 0.000 0.208 131 Q C 1.853 177.882 176.000 0.049 0.000 0.998 131 Q CA 2.331 58.175 55.803 0.068 0.000 0.855 131 Q CB -0.522 28.249 28.738 0.054 0.000 0.928 131 Q HN 1.192 nan 8.270 nan 0.000 0.418 132 T N -1.606 112.969 114.554 0.035 0.000 3.380 132 T HA 0.112 4.462 4.350 0.000 0.000 0.250 132 T C 0.553 175.267 174.700 0.024 0.000 1.082 132 T CA 0.217 62.333 62.100 0.026 0.000 0.968 132 T CB -0.124 68.756 68.868 0.020 0.000 1.027 132 T HN 0.111 nan 8.240 nan 0.000 0.575 133 N N 0.990 119.707 118.700 0.029 0.000 2.392 133 N HA 0.097 4.837 4.740 0.000 0.000 0.177 133 N C 1.293 176.816 175.510 0.021 0.000 1.066 133 N CA 0.799 53.862 53.050 0.023 0.000 0.895 133 N CB 0.075 38.576 38.487 0.023 0.000 0.988 133 N HN 0.417 nan 8.380 nan 0.000 0.457 134 S N -1.772 113.944 115.700 0.027 0.000 2.361 134 S HA -0.174 4.296 4.470 0.000 0.000 0.247 134 S C -0.378 174.238 174.600 0.026 0.000 1.218 134 S CA 0.996 59.211 58.200 0.025 0.000 1.502 134 S CB -0.799 62.411 63.200 0.017 0.000 1.893 134 S HN 0.165 nan 8.310 nan 0.000 0.610 135 M N 1.756 121.369 119.600 0.023 0.000 2.326 135 M HA 0.621 5.101 4.480 0.000 0.000 0.306 135 M C -0.762 175.546 176.300 0.014 0.000 1.054 135 M CA -0.458 54.849 55.300 0.012 0.000 0.922 135 M CB 1.822 34.420 32.600 -0.002 0.000 1.632 135 M HN 0.079 nan 8.290 nan 0.000 0.436 136 V N 1.824 121.743 119.914 0.008 0.000 2.604 136 V HA 0.728 4.848 4.120 0.000 0.000 0.305 136 V C 0.095 176.129 176.094 -0.101 0.000 1.043 136 V CA -0.667 61.627 62.300 -0.009 0.000 0.888 136 V CB 2.179 34.044 31.823 0.072 0.000 0.995 136 V HN 0.938 nan 8.190 nan 0.000 0.429 137 T N 4.214 118.695 114.554 -0.121 0.000 2.885 137 T HA 0.889 5.239 4.350 0.000 0.000 0.285 137 T C -0.864 173.694 174.700 -0.238 0.000 1.019 137 T CA -0.424 61.570 62.100 -0.176 0.000 1.010 137 T CB 1.296 70.106 68.868 -0.098 0.000 1.022 137 T HN 0.443 nan 8.240 nan 0.000 0.466 138 L N 1.401 122.435 121.223 -0.314 0.000 2.357 138 L HA 1.017 5.357 4.340 0.000 0.000 0.244 138 L C 0.401 177.162 176.870 -0.182 0.000 1.115 138 L CA -1.253 53.408 54.840 -0.299 0.000 0.919 138 L CB 1.762 43.520 42.059 -0.502 0.000 1.532 138 L HN 1.073 nan 8.230 nan 0.000 0.416 139 G N -1.165 107.663 108.800 0.048 0.000 2.451 139 G HA2 0.532 4.492 3.960 0.000 0.000 0.292 139 G HA3 0.532 4.492 3.960 0.000 0.000 0.292 139 G C -2.309 172.853 174.900 0.436 0.000 1.427 139 G CA -0.453 44.852 45.100 0.342 0.000 0.792 139 G HN 0.627 nan 8.290 nan 0.000 0.498 140 c N -0.508 118.344 118.600 0.421 0.000 2.634 140 c HA 0.762 5.332 4.570 0.000 0.000 0.313 140 c C -0.467 173.728 174.090 0.176 0.000 1.198 140 c CA -0.557 55.887 56.329 0.193 0.000 1.605 140 c CB 1.123 43.613 42.510 -0.034 0.000 2.196 140 c HN 0.777 nan 8.230 nan 0.000 0.486 141 L N 3.804 125.125 121.223 0.164 0.000 2.280 141 L HA 0.610 4.950 4.340 0.000 0.000 0.287 141 L C -0.548 176.404 176.870 0.137 0.000 1.023 141 L CA 0.177 55.128 54.840 0.185 0.000 0.819 141 L CB 1.161 43.369 42.059 0.248 0.000 1.212 141 L HN 0.512 nan 8.230 nan 0.000 0.420 142 V N 5.949 125.942 119.914 0.132 0.000 2.288 142 V HA 0.338 4.458 4.120 0.000 0.000 0.266 142 V C 0.230 176.476 176.094 0.254 0.000 1.048 142 V CA -0.607 61.757 62.300 0.107 0.000 0.842 142 V CB 0.568 32.411 31.823 0.034 0.000 1.064 142 V HN 0.696 nan 8.190 nan 0.000 0.472 143 K N 3.472 123.988 120.400 0.194 0.000 2.159 143 K HA 0.581 4.901 4.320 0.000 0.000 0.266 143 K C 0.800 177.504 176.600 0.173 0.000 0.975 143 K CA 0.119 56.527 56.287 0.203 0.000 0.865 143 K CB 1.325 33.977 32.500 0.253 0.000 1.087 143 K HN 0.855 nan 8.250 nan 0.000 0.446 144 G N 4.222 113.070 108.800 0.081 0.000 2.352 144 G HA2 -0.271 3.689 3.960 0.000 0.000 0.283 144 G HA3 -0.271 3.689 3.960 0.000 0.000 0.283 144 G C -0.703 174.242 174.900 0.074 0.000 0.946 144 G CA 1.052 46.162 45.100 0.016 0.000 1.317 144 G HN 0.651 nan 8.290 nan 0.000 0.478 145 Y N -1.320 119.024 120.300 0.072 0.000 2.650 145 Y HA 0.899 5.449 4.550 0.000 0.000 0.331 145 Y C -0.336 175.710 175.900 0.243 0.000 1.082 145 Y CA -3.010 55.094 58.100 0.006 0.000 1.171 145 Y CB 1.491 39.771 38.460 -0.299 0.000 1.326 145 Y HN 0.513 nan 8.280 nan 0.000 0.513 146 F N 1.892 121.999 119.950 0.261 0.000 2.680 146 F HA 0.503 5.030 4.527 0.000 0.000 0.315 146 F C -3.090 172.974 175.800 0.440 0.000 1.099 146 F CA -1.743 56.447 58.000 0.315 0.000 1.033 146 F CB 2.010 41.066 39.000 0.093 0.000 1.285 146 F HN 0.449 nan 8.300 nan 0.000 0.457 147 P HA 0.505 nan 4.420 nan 0.000 0.297 147 P C -1.178 176.204 177.300 0.137 0.000 1.307 147 P CA -0.355 62.376 63.100 -0.615 0.000 0.773 147 P CB 1.146 32.435 31.700 -0.684 0.000 1.265 148 A N 0.440 123.269 122.820 0.016 0.000 2.313 148 A HA 0.593 4.913 4.320 0.000 0.000 0.261 148 A C -1.866 175.718 177.584 -0.000 0.000 1.090 148 A CA -0.867 51.133 52.037 -0.062 0.000 0.807 148 A CB -1.211 17.496 19.000 -0.488 0.000 1.055 148 A HN 0.512 nan 8.150 nan 0.000 0.492 149 P HA 0.685 nan 4.420 nan 0.000 0.319 149 P C -1.119 176.173 177.300 -0.015 0.000 1.291 149 P CA -0.380 62.714 63.100 -0.010 0.000 0.817 149 P CB 1.507 33.178 31.700 -0.047 0.000 1.349 150 V N -4.764 115.059 119.914 -0.153 0.000 3.074 150 V HA 0.754 4.874 4.120 0.000 0.000 0.314 150 V C -0.504 175.498 176.094 -0.154 0.000 1.117 150 V CA -0.593 61.558 62.300 -0.249 0.000 1.014 150 V CB 1.361 32.806 31.823 -0.629 0.000 1.057 150 V HN 0.491 nan 8.190 nan 0.000 0.438 151 T N 2.087 116.557 114.554 -0.140 0.000 2.779 151 T HA 0.715 5.065 4.350 0.000 0.000 0.280 151 T C -0.573 174.045 174.700 -0.136 0.000 0.987 151 T CA -0.311 61.724 62.100 -0.108 0.000 0.966 151 T CB 1.345 70.163 68.868 -0.084 0.000 0.933 151 T HN 0.749 nan 8.240 nan 0.000 0.442 152 V N 3.826 123.669 119.914 -0.120 0.000 2.604 152 V HA 0.871 4.991 4.120 0.000 0.000 0.305 152 V C 0.174 176.183 176.094 -0.142 0.000 1.043 152 V CA -0.812 61.387 62.300 -0.169 0.000 0.888 152 V CB 1.944 33.686 31.823 -0.135 0.000 0.995 152 V HN 1.112 nan 8.190 nan 0.000 0.429 153 T N -0.172 114.235 114.554 -0.245 0.000 2.792 153 T HA 0.707 5.057 4.350 0.000 0.000 0.303 153 T C -1.845 172.670 174.700 -0.309 0.000 1.310 153 T CA -0.740 61.284 62.100 -0.128 0.000 1.007 153 T CB 1.776 70.609 68.868 -0.058 0.000 1.335 153 T HN 0.449 nan 8.240 nan 0.000 0.504 154 W N 0.715 121.995 121.300 -0.033 0.000 2.702 154 W HA 0.612 5.272 4.660 0.000 0.000 0.331 154 W C 0.155 176.664 176.519 -0.016 0.000 1.049 154 W CA -0.505 56.824 57.345 -0.026 0.000 1.230 154 W CB 0.981 30.420 29.460 -0.035 0.000 1.408 154 W HN 0.836 nan 8.180 nan 0.000 0.492 155 N N 1.824 120.634 118.700 0.184 0.000 2.716 155 N HA -0.235 4.505 4.740 0.000 0.000 0.250 155 N C -0.065 175.487 175.510 0.070 0.000 1.033 155 N CA 1.738 54.859 53.050 0.119 0.000 0.727 155 N CB -1.524 37.046 38.487 0.139 0.000 0.950 155 N HN 0.586 nan 8.380 nan 0.000 0.541 156 S N -2.427 113.293 115.700 0.032 0.000 3.550 156 S HA -0.130 4.340 4.470 0.000 0.000 0.372 156 S C 1.451 176.064 174.600 0.022 0.000 0.966 156 S CA 1.790 59.995 58.200 0.009 0.000 1.229 156 S CB -1.644 61.559 63.200 0.005 0.000 0.917 156 S HN 1.394 nan 8.310 nan 0.000 0.496 157 G N 0.072 108.896 108.800 0.040 0.000 2.304 157 G HA2 -0.400 3.560 3.960 0.000 0.000 0.252 157 G HA3 -0.400 3.560 3.960 0.000 0.000 0.252 157 G C 1.075 176.003 174.900 0.047 0.000 1.014 157 G CA 0.951 46.075 45.100 0.040 0.000 0.619 157 G HN 1.189 nan 8.290 nan 0.000 0.525 158 S N -0.957 114.774 115.700 0.052 0.000 2.420 158 S HA 0.054 4.524 4.470 0.000 0.000 0.237 158 S C 0.850 175.480 174.600 0.050 0.000 1.023 158 S CA 1.421 59.649 58.200 0.047 0.000 0.991 158 S CB -0.175 63.056 63.200 0.053 0.000 0.792 158 S HN 0.463 nan 8.310 nan 0.000 0.488 159 L N 1.000 122.270 121.223 0.080 0.000 2.294 159 L HA 0.491 4.831 4.340 0.000 0.000 0.283 159 L C 0.492 177.394 176.870 0.053 0.000 1.015 159 L CA 0.199 55.074 54.840 0.059 0.000 0.831 159 L CB 1.576 43.690 42.059 0.091 0.000 1.217 159 L HN -0.019 nan 8.230 nan 0.000 0.420 160 S N -0.357 115.342 115.700 -0.002 0.000 2.931 160 S HA 0.210 4.680 4.470 0.000 0.000 0.251 160 S C 0.669 175.224 174.600 -0.075 0.000 1.078 160 S CA -0.162 58.029 58.200 -0.016 0.000 0.835 160 S CB 0.428 63.621 63.200 -0.013 0.000 0.798 160 S HN 0.554 nan 8.310 nan 0.000 0.495 161 S N 0.671 116.320 115.700 -0.084 0.000 2.603 161 S HA 0.475 4.945 4.470 0.000 0.000 0.268 161 S C 1.135 175.629 174.600 -0.177 0.000 1.317 161 S CA 0.284 58.413 58.200 -0.118 0.000 1.012 161 S CB 0.606 63.757 63.200 -0.083 0.000 0.926 161 S HN 0.800 nan 8.310 nan 0.000 0.539 162 G N 0.245 108.914 108.800 -0.218 0.000 2.283 162 G HA2 -0.202 3.758 3.960 0.000 0.000 0.280 162 G HA3 -0.202 3.758 3.960 0.000 0.000 0.280 162 G C -0.154 174.527 174.900 -0.364 0.000 1.029 162 G CA 0.284 45.228 45.100 -0.260 0.000 0.840 162 G HN 0.655 nan 8.290 nan 0.000 0.505 163 V N 0.735 120.383 119.914 -0.442 0.000 2.604 163 V HA 0.653 4.773 4.120 0.000 0.000 0.305 163 V C -0.294 175.477 176.094 -0.537 0.000 1.043 163 V CA -1.119 60.933 62.300 -0.413 0.000 0.888 163 V CB 2.038 33.724 31.823 -0.230 0.000 0.995 163 V HN 0.364 nan 8.190 nan 0.000 0.429 164 H N 1.775 120.730 119.070 -0.191 0.000 2.970 164 H HA 0.365 4.921 4.556 0.000 0.000 0.315 164 H C -0.622 174.450 175.328 -0.428 0.000 0.992 164 H CA -0.376 55.450 56.048 -0.371 0.000 1.363 164 H CB 1.929 31.381 29.762 -0.518 0.000 1.532 164 H HN 0.547 nan 8.280 nan 0.000 0.514 165 T N 5.382 119.832 114.554 -0.174 0.000 2.762 165 T HA 0.245 4.595 4.350 0.000 0.000 0.303 165 T C 0.485 175.097 174.700 -0.147 0.000 0.977 165 T CA -0.406 61.657 62.100 -0.061 0.000 0.961 165 T CB -0.355 68.531 68.868 0.029 0.000 0.944 165 T HN 0.161 nan 8.240 nan 0.000 0.481 166 F N 3.793 123.810 119.950 0.112 0.000 2.444 166 F HA 0.336 4.863 4.527 0.000 0.000 0.331 166 F C -1.620 174.221 175.800 0.068 0.000 1.167 166 F CA -2.222 55.825 58.000 0.079 0.000 1.262 166 F CB -0.187 38.855 39.000 0.069 0.000 1.196 166 F HN 0.314 nan 8.300 nan 0.000 0.583 167 P HA 0.205 nan 4.420 nan 0.000 0.271 167 P C -0.905 176.489 177.300 0.157 0.000 1.216 167 P CA -0.222 62.968 63.100 0.150 0.000 0.771 167 P CB 0.644 32.417 31.700 0.121 0.000 0.864 168 A N 3.042 125.932 122.820 0.117 0.000 2.448 168 A HA 0.366 4.686 4.320 0.000 0.000 0.239 168 A C 0.045 177.708 177.584 0.132 0.000 1.080 168 A CA 0.190 52.305 52.037 0.130 0.000 0.779 168 A CB 0.030 19.064 19.000 0.057 0.000 1.026 168 A HN 0.390 nan 8.150 nan 0.000 0.499 169 V N 1.430 121.442 119.914 0.164 0.000 3.074 169 V HA 0.383 4.503 4.120 0.000 0.000 0.314 169 V C -0.395 175.816 176.094 0.195 0.000 1.117 169 V CA -0.940 61.453 62.300 0.156 0.000 1.014 169 V CB 1.890 33.767 31.823 0.090 0.000 1.057 169 V HN 0.800 nan 8.190 nan 0.000 0.438 170 L N 3.054 124.353 121.223 0.127 0.000 2.265 170 L HA 0.509 4.849 4.340 0.000 0.000 0.288 170 L C -0.335 176.524 176.870 -0.018 0.000 1.058 170 L CA 0.356 55.208 54.840 0.020 0.000 0.809 170 L CB 0.895 42.954 42.059 0.000 0.000 1.179 170 L HN 0.916 nan 8.230 nan 0.000 0.429 171 Q N 3.442 123.206 119.800 -0.060 0.000 2.397 171 Q HA 0.270 4.610 4.340 0.000 0.000 0.260 171 Q C -0.457 175.498 176.000 -0.076 0.000 1.002 171 Q CA -0.264 55.511 55.803 -0.047 0.000 0.716 171 Q CB 0.810 29.536 28.738 -0.020 0.000 1.258 171 Q HN 0.779 nan 8.270 nan 0.000 0.477 172 S N 3.719 119.375 115.700 -0.074 0.000 3.797 172 S HA -0.175 4.295 4.470 0.000 0.000 0.374 172 S C 0.192 174.713 174.600 -0.132 0.000 0.970 172 S CA 1.127 59.277 58.200 -0.084 0.000 1.177 172 S CB -1.281 61.880 63.200 -0.065 0.000 0.891 172 S HN 1.140 nan 8.310 nan 0.000 0.491 173 D N -1.368 118.937 120.400 -0.160 0.000 3.046 173 D HA -0.201 4.439 4.640 0.000 0.000 0.210 173 D C -0.085 176.009 176.300 -0.344 0.000 1.124 173 D CA 2.085 55.943 54.000 -0.237 0.000 0.986 173 D CB -0.829 39.834 40.800 -0.229 0.000 1.118 173 D HN 0.726 nan 8.370 nan 0.000 0.416 174 L N -0.901 120.151 121.223 -0.286 0.000 2.257 174 L HA 0.571 4.912 4.340 0.000 0.000 0.257 174 L C -0.386 176.268 176.870 -0.361 0.000 1.033 174 L CA -1.148 53.518 54.840 -0.290 0.000 0.835 174 L CB 1.150 43.113 42.059 -0.161 0.000 1.398 174 L HN -0.199 nan 8.230 nan 0.000 0.429 175 Y N -0.226 119.904 120.300 -0.284 0.000 2.330 175 Y HA 0.465 5.015 4.550 0.000 0.000 0.336 175 Y C 0.378 175.918 175.900 -0.600 0.000 1.036 175 Y CA -0.465 57.305 58.100 -0.551 0.000 1.125 175 Y CB 1.933 39.784 38.460 -1.015 0.000 1.194 175 Y HN 0.306 nan 8.280 nan 0.000 0.469 176 T N 5.087 119.610 114.554 -0.050 0.000 2.887 176 T HA 0.811 5.161 4.350 0.000 0.000 0.288 176 T C -1.451 173.353 174.700 0.173 0.000 1.021 176 T CA -0.603 61.539 62.100 0.069 0.000 1.000 176 T CB 0.715 69.622 68.868 0.065 0.000 1.034 176 T HN 0.682 nan 8.240 nan 0.000 0.467 177 L N 2.341 123.711 121.223 0.246 0.000 2.775 177 L HA 0.829 5.169 4.340 0.000 0.000 0.263 177 L C -1.647 175.360 176.870 0.229 0.000 1.017 177 L CA -0.551 54.438 54.840 0.249 0.000 0.891 177 L CB 1.924 44.171 42.059 0.314 0.000 1.482 177 L HN 0.802 nan 8.230 nan 0.000 0.410 178 S N 0.743 116.607 115.700 0.274 0.000 2.556 178 S HA 0.793 5.263 4.470 0.000 0.000 0.271 178 S C -1.147 173.736 174.600 0.471 0.000 1.135 178 S CA -0.513 57.873 58.200 0.311 0.000 0.858 178 S CB 1.707 65.046 63.200 0.231 0.000 1.114 178 S HN 0.863 nan 8.310 nan 0.000 0.468 179 S N 0.974 116.926 115.700 0.419 0.000 2.571 179 S HA 0.790 5.260 4.470 0.000 0.000 0.284 179 S C -0.766 174.141 174.600 0.513 0.000 1.128 179 S CA -0.291 58.173 58.200 0.439 0.000 0.970 179 S CB 1.230 64.672 63.200 0.403 0.000 1.039 179 S HN 1.514 nan 8.310 nan 0.000 0.485 180 S N 2.803 118.693 115.700 0.317 0.000 2.568 180 S HA 0.876 5.346 4.470 0.000 0.000 0.302 180 S C -0.826 173.599 174.600 -0.292 0.000 1.082 180 S CA -0.728 57.518 58.200 0.077 0.000 1.009 180 S CB 1.577 64.875 63.200 0.165 0.000 1.069 180 S HN 1.197 nan 8.310 nan 0.000 0.500 181 V N 1.417 120.947 119.914 -0.641 0.000 2.841 181 V HA 0.768 4.888 4.120 0.000 0.000 0.310 181 V C -1.126 174.669 176.094 -0.499 0.000 1.090 181 V CA -0.135 61.694 62.300 -0.785 0.000 0.930 181 V CB 2.232 33.133 31.823 -1.537 0.000 1.014 181 V HN 1.162 nan 8.190 nan 0.000 0.425 182 T N 5.703 120.052 114.554 -0.342 0.000 2.829 182 T HA 0.800 5.150 4.350 0.000 0.000 0.280 182 T C -0.592 174.003 174.700 -0.175 0.000 0.999 182 T CA -0.280 61.689 62.100 -0.218 0.000 0.983 182 T CB 1.476 70.267 68.868 -0.129 0.000 0.968 182 T HN 1.353 nan 8.240 nan 0.000 0.446 183 V N 0.222 120.066 119.914 -0.118 0.000 3.188 183 V HA 0.841 4.961 4.120 0.000 0.000 0.305 183 V C -3.011 173.083 176.094 0.001 0.000 1.232 183 V CA -2.861 59.407 62.300 -0.053 0.000 1.043 183 V CB 2.046 33.853 31.823 -0.027 0.000 1.068 183 V HN 0.619 nan 8.190 nan 0.000 0.439 184 P HA 0.222 nan 4.420 nan 0.000 0.274 184 P C 0.742 178.094 177.300 0.087 0.000 1.246 184 P CA 0.363 63.488 63.100 0.042 0.000 0.795 184 P CB 1.259 32.976 31.700 0.029 0.000 1.006 185 S N -0.552 115.199 115.700 0.084 0.000 2.481 185 S HA -0.106 4.364 4.470 0.000 0.000 0.231 185 S C 1.669 176.312 174.600 0.073 0.000 0.996 185 S CA 1.155 59.421 58.200 0.109 0.000 0.942 185 S CB -1.290 61.959 63.200 0.081 0.000 0.768 185 S HN 0.591 nan 8.310 nan 0.000 0.520 186 S N 0.680 116.411 115.700 0.051 0.000 2.496 186 S HA 0.033 4.503 4.470 0.000 0.000 0.224 186 S C 1.587 176.209 174.600 0.036 0.000 0.996 186 S CA 0.710 58.927 58.200 0.029 0.000 0.927 186 S CB -0.685 62.527 63.200 0.020 0.000 0.774 186 S HN 0.492 nan 8.310 nan 0.000 0.524 187 T N 0.115 114.712 114.554 0.071 0.000 2.939 187 T HA 0.160 4.510 4.350 0.000 0.000 0.254 187 T C -0.163 174.627 174.700 0.151 0.000 1.041 187 T CA 0.446 62.601 62.100 0.091 0.000 1.142 187 T CB -0.052 68.870 68.868 0.091 0.000 0.874 187 T HN 0.651 nan 8.240 nan 0.000 0.452 188 W N 2.771 124.070 121.300 -0.002 0.000 2.819 188 W HA 0.435 5.095 4.660 -0.000 0.000 0.337 188 W C -2.365 174.158 176.519 0.006 0.000 1.077 188 W CA -2.341 55.007 57.345 0.006 0.000 1.226 188 W CB 1.671 31.133 29.460 0.003 0.000 1.419 188 W HN -0.212 nan 8.180 nan 0.000 0.502 189 P HA -0.029 nan 4.420 nan 0.000 0.249 189 P C 1.020 177.997 177.300 -0.539 0.000 1.229 189 P CA 0.796 63.021 63.100 -1.458 0.000 0.788 189 P CB 0.563 31.241 31.700 -1.703 0.000 1.072 190 S N 0.289 115.830 115.700 -0.266 0.000 2.368 190 S HA -0.173 4.297 4.470 0.000 0.000 0.226 190 S C 1.091 175.646 174.600 -0.075 0.000 1.044 190 S CA 1.417 59.538 58.200 -0.132 0.000 1.062 190 S CB -0.321 62.840 63.200 -0.064 0.000 0.931 190 S HN 0.415 nan 8.310 nan 0.000 0.440 191 E N -0.432 119.760 120.200 -0.013 0.000 2.700 191 E HA 0.388 4.738 4.350 0.000 0.000 0.253 191 E C -0.594 176.064 176.600 0.097 0.000 1.175 191 E CA -0.287 56.140 56.400 0.044 0.000 1.010 191 E CB 0.731 30.476 29.700 0.076 0.000 1.284 191 E HN -0.040 nan 8.360 nan 0.000 0.557 192 T N 0.709 115.344 114.554 0.135 0.000 2.779 192 T HA 0.403 4.753 4.350 0.000 0.000 0.280 192 T C -1.059 173.788 174.700 0.244 0.000 0.987 192 T CA -0.555 61.661 62.100 0.194 0.000 0.966 192 T CB 0.853 69.796 68.868 0.126 0.000 0.933 192 T HN 0.064 nan 8.240 nan 0.000 0.442 193 V N 4.316 124.436 119.914 0.344 0.000 2.384 193 V HA 0.575 4.695 4.120 0.000 0.000 0.287 193 V C 0.102 176.372 176.094 0.293 0.000 1.020 193 V CA -0.551 61.926 62.300 0.295 0.000 0.850 193 V CB 1.714 33.657 31.823 0.200 0.000 0.987 193 V HN 0.955 nan 8.190 nan 0.000 0.436 194 T N 3.603 118.317 114.554 0.266 0.000 2.886 194 T HA 0.364 4.714 4.350 0.000 0.000 0.292 194 T C -0.307 174.371 174.700 -0.036 0.000 1.012 194 T CA -0.444 61.731 62.100 0.126 0.000 0.982 194 T CB 1.307 70.209 68.868 0.057 0.000 1.018 194 T HN 0.941 nan 8.240 nan 0.000 0.451 195 c N 3.025 121.381 118.600 -0.406 0.000 2.307 195 c HA 0.708 5.278 4.570 0.000 0.000 0.340 195 c C -0.030 173.740 174.090 -0.534 0.000 1.275 195 c CA -1.179 54.530 56.329 -1.033 0.000 1.811 195 c CB -1.317 40.214 42.510 -1.631 0.000 2.372 195 c HN 0.885 nan 8.230 nan 0.000 0.531 196 N N 2.122 120.549 118.700 -0.454 0.000 2.437 196 N HA 0.508 5.248 4.740 0.000 0.000 0.259 196 N C -0.781 174.570 175.510 -0.265 0.000 0.983 196 N CA -0.468 52.423 53.050 -0.266 0.000 0.937 196 N CB 1.895 40.280 38.487 -0.169 0.000 1.122 196 N HN 0.805 nan 8.380 nan 0.000 0.499 197 V N 1.403 121.183 119.914 -0.222 0.000 2.448 197 V HA 0.877 4.997 4.120 0.000 0.000 0.295 197 V C -0.789 175.218 176.094 -0.144 0.000 1.025 197 V CA -0.520 61.659 62.300 -0.202 0.000 0.859 197 V CB 0.899 32.587 31.823 -0.226 0.000 0.988 197 V HN 0.745 nan 8.190 nan 0.000 0.431 198 A N 5.069 127.814 122.820 -0.125 0.000 2.350 198 A HA 0.698 5.018 4.320 0.000 0.000 0.324 198 A C -0.740 176.822 177.584 -0.037 0.000 1.118 198 A CA -0.586 51.407 52.037 -0.074 0.000 0.783 198 A CB 1.060 20.019 19.000 -0.069 0.000 1.236 198 A HN 1.173 nan 8.150 nan 0.000 0.457 199 H N 3.693 122.683 119.070 -0.133 0.000 2.716 199 H HA 0.272 4.828 4.556 0.000 0.000 0.260 199 H C -2.278 173.003 175.328 -0.079 0.000 1.280 199 H CA -2.001 53.966 56.048 -0.135 0.000 1.506 199 H CB 1.381 31.067 29.762 -0.126 0.000 1.514 199 H HN 0.393 nan 8.280 nan 0.000 0.502 200 P HA -0.299 nan 4.420 nan 0.000 0.214 200 P C 1.518 178.643 177.300 -0.290 0.000 1.164 200 P CA 2.716 65.709 63.100 -0.178 0.000 0.942 200 P CB 0.047 31.676 31.700 -0.119 0.000 0.791 201 A N -0.772 121.791 122.820 -0.428 0.000 2.117 201 A HA -0.260 4.060 4.320 0.000 0.000 0.224 201 A C 1.934 179.314 177.584 -0.341 0.000 1.167 201 A CA 2.656 54.458 52.037 -0.391 0.000 0.664 201 A CB -1.446 17.306 19.000 -0.413 0.000 0.811 201 A HN 0.432 nan 8.150 nan 0.000 0.470 202 S N -3.273 112.173 115.700 -0.423 0.000 2.730 202 S HA 0.373 4.843 4.470 0.000 0.000 0.244 202 S C 0.439 174.986 174.600 -0.089 0.000 1.022 202 S CA 0.693 58.797 58.200 -0.161 0.000 1.014 202 S CB -0.159 63.028 63.200 -0.021 0.000 0.963 202 S HN 0.716 nan 8.310 nan 0.000 0.540 203 S N 1.631 117.264 115.700 -0.111 0.000 3.491 203 S HA -0.133 4.337 4.470 0.000 0.000 0.371 203 S C 0.160 174.738 174.600 -0.037 0.000 0.980 203 S CA 1.045 59.206 58.200 -0.065 0.000 1.204 203 S CB -1.885 61.287 63.200 -0.047 0.000 0.915 203 S HN 0.802 nan 8.310 nan 0.000 0.482 204 T N 1.724 116.262 114.554 -0.026 0.000 2.895 204 T HA 0.618 4.968 4.350 0.000 0.000 0.283 204 T C 0.017 174.709 174.700 -0.014 0.000 1.014 204 T CA -0.642 61.460 62.100 0.003 0.000 1.037 204 T CB 1.748 70.651 68.868 0.058 0.000 1.006 204 T HN 0.304 nan 8.240 nan 0.000 0.468 205 K N 2.290 122.675 120.400 -0.025 0.000 2.731 205 K HA 0.527 4.847 4.320 0.000 0.000 0.257 205 K C -1.864 174.705 176.600 -0.051 0.000 1.032 205 K CA -0.461 55.800 56.287 -0.043 0.000 0.983 205 K CB 1.392 33.867 32.500 -0.040 0.000 1.248 205 K HN 0.434 nan 8.250 nan 0.000 0.484 206 V N 3.061 122.932 119.914 -0.071 0.000 2.769 206 V HA 0.592 4.712 4.120 0.000 0.000 0.312 206 V C -1.366 174.666 176.094 -0.103 0.000 1.061 206 V CA -0.385 61.869 62.300 -0.077 0.000 0.931 206 V CB 1.922 33.695 31.823 -0.083 0.000 1.010 206 V HN 0.783 nan 8.190 nan 0.000 0.433 207 D N 3.736 124.084 120.400 -0.088 0.000 2.374 207 D HA 0.610 5.250 4.640 0.000 0.000 0.239 207 D C -1.234 175.015 176.300 -0.086 0.000 0.991 207 D CA -0.599 53.339 54.000 -0.103 0.000 0.960 207 D CB 2.165 42.923 40.800 -0.070 0.000 1.284 207 D HN 0.419 nan 8.370 nan 0.000 0.512 208 K N 0.656 121.001 120.400 -0.091 0.000 2.652 208 K HA 0.178 4.498 4.320 0.000 0.000 0.249 208 K C -1.127 175.482 176.600 0.016 0.000 0.986 208 K CA -0.511 55.752 56.287 -0.039 0.000 0.867 208 K CB 1.428 33.893 32.500 -0.058 0.000 1.201 208 K HN 0.169 nan 8.250 nan 0.000 0.450 209 K N 5.031 125.469 120.400 0.063 0.000 2.349 209 K HA 0.214 4.534 4.320 0.000 0.000 0.288 209 K C -0.282 176.421 176.600 0.173 0.000 1.058 209 K CA -0.446 55.916 56.287 0.125 0.000 0.953 209 K CB 0.449 33.018 32.500 0.115 0.000 0.997 209 K HN 0.497 nan 8.250 nan 0.000 0.477 210 I N 6.339 127.051 120.570 0.236 0.000 2.278 210 I HA 0.069 4.239 4.170 0.000 0.000 0.296 210 I C 0.124 176.526 176.117 0.475 0.000 1.121 210 I CA -0.174 61.274 61.300 0.247 0.000 1.267 210 I CB 0.230 38.283 38.000 0.088 0.000 1.447 210 I HN 0.309 nan 8.210 nan 0.000 0.509 211 V N 9.422 129.563 119.914 0.378 0.000 2.667 211 V HA 0.670 4.790 4.120 0.000 0.000 0.308 211 V C -2.118 174.206 176.094 0.383 0.000 1.048 211 V CA -1.629 60.909 62.300 0.397 0.000 0.928 211 V CB 2.278 34.221 31.823 0.201 0.000 1.004 211 V HN 0.490 nan 8.190 nan 0.000 0.444 212 P HA 0.614 nan 4.420 nan 0.000 0.312 212 P C -0.526 176.860 177.300 0.144 0.000 1.307 212 P CA -0.216 63.046 63.100 0.270 0.000 0.738 212 P CB 0.587 32.374 31.700 0.145 0.000 1.422 213 R N -2.116 118.447 120.500 0.104 0.000 4.960 213 R HA 0.099 4.439 4.340 0.000 0.000 0.082 213 R C -1.473 174.860 176.300 0.055 0.000 0.548 213 R CA 0.445 56.586 56.100 0.068 0.000 1.138 213 R CB -0.971 29.371 30.300 0.070 0.000 0.806 213 R HN 0.458 nan 8.270 nan 0.000 0.384 214 D N 0.117 120.549 120.400 0.053 0.000 10.741 214 D HA -0.155 4.485 4.640 0.000 0.000 0.335 214 D C 0.175 176.493 176.300 0.030 0.000 3.086 214 D CA 1.212 55.237 54.000 0.042 0.000 2.694 214 D CB -0.399 40.429 40.800 0.046 0.000 1.174 214 D HN 0.769 nan 8.370 nan 0.000 0.923 215 C N 0.000 119.315 119.300 0.024 0.000 2.653 215 C HA 0.000 4.460 4.460 0.000 0.000 0.325 215 C CA 0.000 59.029 59.018 0.019 0.000 1.963 215 C CB 0.000 27.749 27.740 0.015 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568