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 2w65_1_C DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DYSIHWVKQA PGKGLKWMGW DATA SEQUENCE INTETGEPTY TDDFKGRFAF SLESSASTAF LQINNLKNED TATYFcARAT DATA SEQUENCE TATELAYWGQ GTLVTVSAAK TTPPSVYPLA PXXXXXXXSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.020 176.000 0.034 0.000 1.003 1 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 1 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 2 I N 3.634 124.204 120.570 0.001 0.000 2.294 2 I HA 0.390 4.568 4.170 0.013 0.000 0.295 2 I C -0.570 175.548 176.117 0.001 0.000 1.098 2 I CA 0.405 61.653 61.300 -0.087 0.000 1.277 2 I CB 0.167 37.884 38.000 -0.472 0.000 1.434 2 I HN 0.386 nan 8.210 nan 0.000 0.498 3 Q N 5.278 125.115 119.800 0.062 0.000 2.379 3 Q HA 0.647 4.995 4.340 0.013 0.000 0.278 3 Q C -1.571 174.497 176.000 0.113 0.000 1.068 3 Q CA -1.006 54.854 55.803 0.095 0.000 0.816 3 Q CB 3.305 32.092 28.738 0.082 0.000 1.387 3 Q HN 0.288 nan 8.270 nan 0.000 0.413 4 L N 1.462 122.755 121.223 0.116 0.000 2.343 4 L HA 0.487 4.835 4.340 0.013 0.000 0.278 4 L C -0.928 175.998 176.870 0.093 0.000 0.996 4 L CA -0.520 54.382 54.840 0.103 0.000 0.831 4 L CB 1.960 44.078 42.059 0.097 0.000 1.232 4 L HN 0.366 nan 8.230 nan 0.000 0.413 5 V N 3.427 123.381 119.914 0.067 0.000 2.384 5 V HA 0.484 4.612 4.120 0.013 0.000 0.287 5 V C -0.003 176.129 176.094 0.064 0.000 1.020 5 V CA -0.694 61.645 62.300 0.066 0.000 0.850 5 V CB 1.430 33.281 31.823 0.046 0.000 0.987 5 V HN 0.723 nan 8.190 nan 0.000 0.436 6 Q N 2.001 121.855 119.800 0.091 0.000 2.215 6 Q HA 0.536 4.883 4.340 0.013 0.000 0.256 6 Q C 0.293 176.352 176.000 0.099 0.000 0.972 6 Q CA -0.575 55.295 55.803 0.111 0.000 0.889 6 Q CB 1.965 30.796 28.738 0.155 0.000 1.281 6 Q HN 0.875 nan 8.270 nan 0.000 0.456 7 S N -0.096 115.670 115.700 0.111 0.000 2.596 7 S HA 0.377 4.855 4.470 0.013 0.000 0.260 7 S C 0.575 175.228 174.600 0.088 0.000 1.336 7 S CA -0.481 57.776 58.200 0.096 0.000 0.993 7 S CB 0.495 63.761 63.200 0.110 0.000 0.923 7 S HN 0.708 nan 8.310 nan 0.000 0.567 8 G N 0.492 109.335 108.800 0.072 0.000 2.653 8 G HA2 0.480 4.448 3.960 0.013 0.000 0.265 8 G HA3 0.480 4.448 3.960 0.013 0.000 0.265 8 G C -2.497 172.441 174.900 0.064 0.000 1.237 8 G CA -1.404 43.732 45.100 0.061 0.000 0.946 8 G HN 0.678 nan 8.290 nan 0.000 0.522 9 P HA 0.238 nan 4.420 nan 0.000 0.272 9 P C -0.766 176.569 177.300 0.058 0.000 1.223 9 P CA 0.039 63.173 63.100 0.057 0.000 0.784 9 P CB 1.211 32.935 31.700 0.041 0.000 0.923 10 E N 0.949 121.191 120.200 0.070 0.000 2.288 10 E HA 0.465 4.823 4.350 0.013 0.000 0.268 10 E C -1.086 175.563 176.600 0.082 0.000 0.885 10 E CA -0.895 55.546 56.400 0.068 0.000 0.767 10 E CB 2.315 32.054 29.700 0.065 0.000 1.220 10 E HN 0.248 nan 8.360 nan 0.000 0.427 11 L N 2.517 123.791 121.223 0.085 0.000 2.342 11 L HA 0.424 4.772 4.340 0.013 0.000 0.276 11 L C -1.168 175.771 176.870 0.115 0.000 0.997 11 L CA -0.319 54.594 54.840 0.123 0.000 0.838 11 L CB 0.688 42.827 42.059 0.135 0.000 1.224 11 L HN 0.267 nan 8.230 nan 0.000 0.416 12 K N 3.921 124.389 120.400 0.113 0.000 2.400 12 K HA 0.575 4.903 4.320 0.013 0.000 0.246 12 K C -0.962 175.679 176.600 0.068 0.000 0.995 12 K CA -0.878 55.454 56.287 0.074 0.000 0.840 12 K CB 2.405 34.932 32.500 0.045 0.000 1.293 12 K HN 0.479 nan 8.250 nan 0.000 0.445 13 K N 1.293 121.713 120.400 0.033 0.000 2.123 13 K HA 0.423 4.751 4.320 0.013 0.000 0.248 13 K C -2.467 174.131 176.600 -0.004 0.000 0.969 13 K CA -1.960 54.331 56.287 0.008 0.000 0.882 13 K CB 0.774 33.268 32.500 -0.010 0.000 1.080 13 K HN 0.175 nan 8.250 nan 0.000 0.441 14 P HA -0.071 nan 4.420 nan 0.000 0.262 14 P C 0.506 177.788 177.300 -0.029 0.000 1.182 14 P CA 1.065 64.153 63.100 -0.020 0.000 0.761 14 P CB 0.510 32.196 31.700 -0.024 0.000 0.795 15 G N 1.916 110.693 108.800 -0.039 0.000 2.284 15 G HA2 -0.214 3.754 3.960 0.013 0.000 0.230 15 G HA3 -0.214 3.754 3.960 0.013 0.000 0.230 15 G C 0.303 175.172 174.900 -0.053 0.000 1.021 15 G CA -0.272 44.800 45.100 -0.048 0.000 0.619 15 G HN 0.534 nan 8.290 nan 0.000 0.510 16 E N 0.490 120.664 120.200 -0.043 0.000 2.435 16 E HA 0.496 4.853 4.350 0.013 0.000 0.254 16 E C -0.108 176.453 176.600 -0.065 0.000 1.289 16 E CA 0.668 57.042 56.400 -0.044 0.000 0.983 16 E CB 0.346 30.031 29.700 -0.025 0.000 1.010 16 E HN 0.189 nan 8.360 nan 0.000 0.509 17 T N 0.367 114.882 114.554 -0.065 0.000 2.876 17 T HA 0.461 4.819 4.350 0.013 0.000 0.289 17 T C -1.239 173.419 174.700 -0.071 0.000 1.014 17 T CA -0.600 61.448 62.100 -0.087 0.000 0.986 17 T CB 1.765 70.577 68.868 -0.093 0.000 1.021 17 T HN 0.191 nan 8.240 nan 0.000 0.458 18 V N 2.304 122.166 119.914 -0.087 0.000 2.962 18 V HA 0.825 4.953 4.120 0.013 0.000 0.313 18 V C -1.457 174.589 176.094 -0.080 0.000 1.099 18 V CA -0.786 61.474 62.300 -0.066 0.000 0.971 18 V CB 2.113 33.902 31.823 -0.057 0.000 1.028 18 V HN 0.826 nan 8.190 nan 0.000 0.430 19 K N 5.817 126.192 120.400 -0.041 0.000 2.507 19 K HA 0.656 4.984 4.320 0.013 0.000 0.251 19 K C -1.169 175.467 176.600 0.061 0.000 0.943 19 K CA -0.665 55.614 56.287 -0.013 0.000 0.794 19 K CB 1.780 34.269 32.500 -0.017 0.000 1.188 19 K HN 0.805 nan 8.250 nan 0.000 0.428 20 I N 0.257 120.871 120.570 0.074 0.000 2.693 20 I HA 0.623 4.800 4.170 0.013 0.000 0.303 20 I C -0.588 175.679 176.117 0.250 0.000 1.025 20 I CA -0.612 60.770 61.300 0.137 0.000 1.086 20 I CB 2.215 40.263 38.000 0.080 0.000 1.268 20 I HN 0.628 nan 8.210 nan 0.000 0.440 21 S N 3.795 119.618 115.700 0.206 0.000 2.568 21 S HA 0.634 5.112 4.470 0.013 0.000 0.302 21 S C -0.709 173.929 174.600 0.062 0.000 1.082 21 S CA -0.683 57.504 58.200 -0.021 0.000 1.009 21 S CB 1.608 64.762 63.200 -0.076 0.000 1.069 21 S HN 0.935 nan 8.310 nan 0.000 0.500 22 c N 3.080 121.644 118.600 -0.060 0.000 3.287 22 c HA 0.522 5.100 4.570 0.013 0.000 0.260 22 c C -0.255 173.781 174.090 -0.090 0.000 1.133 22 c CA -0.610 55.716 56.329 -0.005 0.000 1.402 22 c CB -1.091 41.407 42.510 -0.020 0.000 1.832 22 c HN 1.042 nan 8.230 nan 0.000 0.509 23 K N 3.317 123.654 120.400 -0.106 0.000 2.339 23 K HA 0.643 4.971 4.320 0.013 0.000 0.286 23 K C 0.170 176.728 176.600 -0.070 0.000 1.050 23 K CA 0.105 56.306 56.287 -0.145 0.000 0.956 23 K CB 0.910 33.338 32.500 -0.121 0.000 0.990 23 K HN 0.784 nan 8.250 nan 0.000 0.475 24 A N 2.633 125.395 122.820 -0.098 0.000 2.320 24 A HA 0.655 4.983 4.320 0.013 0.000 0.334 24 A C -0.973 176.558 177.584 -0.089 0.000 1.147 24 A CA -0.533 51.515 52.037 0.019 0.000 0.820 24 A CB 1.162 20.311 19.000 0.248 0.000 1.218 24 A HN 0.806 nan 8.150 nan 0.000 0.482 25 S N -0.796 114.885 115.700 -0.031 0.000 2.543 25 S HA 0.682 5.160 4.470 0.013 0.000 0.274 25 S C 0.104 174.722 174.600 0.030 0.000 1.149 25 S CA 0.214 58.373 58.200 -0.068 0.000 0.866 25 S CB 1.046 64.223 63.200 -0.037 0.000 1.111 25 S HN 2.650 nan 8.310 nan 0.000 0.457 26 G N 0.339 109.147 108.800 0.013 0.000 2.192 26 G HA2 0.046 4.014 3.960 0.013 0.000 0.193 26 G HA3 0.046 4.014 3.960 0.013 0.000 0.193 26 G C -0.333 174.698 174.900 0.219 0.000 0.999 26 G CA 0.633 45.799 45.100 0.110 0.000 0.659 26 G HN 2.208 nan 8.290 nan 0.000 0.503 27 Y N -2.536 117.777 120.300 0.022 0.000 2.925 27 Y HA 0.653 5.211 4.550 0.014 0.000 0.349 27 Y C -0.256 175.696 175.900 0.086 0.000 1.342 27 Y CA -0.748 57.385 58.100 0.055 0.000 1.093 27 Y CB 0.180 38.687 38.460 0.079 0.000 1.571 27 Y HN 0.144 nan 8.280 nan 0.000 0.438 28 T N 3.205 117.815 114.554 0.094 0.000 2.738 28 T HA 0.117 4.474 4.350 0.013 0.000 0.294 28 T C 0.492 175.191 174.700 -0.001 0.000 0.914 28 T CA -0.116 61.982 62.100 -0.003 0.000 1.052 28 T CB -0.205 68.692 68.868 0.048 0.000 0.897 28 T HN 0.633 nan 8.240 nan 0.000 0.522 29 F N 3.625 123.356 119.950 -0.364 0.000 2.176 29 F HA -0.260 4.277 4.527 0.016 0.000 0.301 29 F C 2.471 178.304 175.800 0.054 0.000 1.071 29 F CA 1.866 59.743 58.000 -0.205 0.000 1.289 29 F CB -0.129 38.752 39.000 -0.198 0.000 1.028 29 F HN 0.607 nan 8.300 nan 0.000 0.494 30 T N -3.737 110.813 114.554 -0.008 0.000 3.148 30 T HA -0.023 4.335 4.350 0.013 0.000 0.253 30 T C 1.176 175.809 174.700 -0.112 0.000 1.134 30 T CA 0.884 62.929 62.100 -0.092 0.000 1.051 30 T CB -0.359 68.508 68.868 -0.002 0.000 0.959 30 T HN 0.194 nan 8.240 nan 0.000 0.525 31 D N 0.038 120.368 120.400 -0.116 0.000 2.305 31 D HA 0.172 4.820 4.640 0.013 0.000 0.206 31 D C -0.344 175.615 176.300 -0.567 0.000 0.974 31 D CA 0.661 54.450 54.000 -0.352 0.000 0.871 31 D CB 0.104 40.610 40.800 -0.489 0.000 0.947 31 D HN 0.506 nan 8.370 nan 0.000 0.516 32 Y N -0.265 120.030 120.300 -0.007 0.000 2.570 32 Y HA 0.388 4.945 4.550 0.010 0.000 0.345 32 Y C 0.547 176.393 175.900 -0.090 0.000 1.014 32 Y CA -1.584 56.477 58.100 -0.065 0.000 1.063 32 Y CB 1.328 39.701 38.460 -0.144 0.000 1.272 32 Y HN -0.320 nan 8.280 nan 0.000 0.477 33 S N 2.004 117.769 115.700 0.108 0.000 2.610 33 S HA 0.629 5.107 4.470 0.013 0.000 0.273 33 S C -0.708 173.867 174.600 -0.042 0.000 1.274 33 S CA -0.650 57.570 58.200 0.033 0.000 1.023 33 S CB 0.676 63.911 63.200 0.058 0.000 0.962 33 S HN 0.409 nan 8.310 nan 0.000 0.523 34 I N 2.863 123.331 120.570 -0.170 0.000 2.377 34 I HA 0.374 4.552 4.170 0.013 0.000 0.293 34 I C 0.305 176.146 176.117 -0.459 0.000 0.987 34 I CA -0.361 60.797 61.300 -0.238 0.000 1.185 34 I CB 0.931 38.814 38.000 -0.195 0.000 1.341 34 I HN 0.746 nan 8.210 nan 0.000 0.455 35 H N 4.200 123.084 119.070 -0.310 0.000 2.621 35 H HA 0.366 4.928 4.556 0.011 0.000 0.360 35 H C -1.383 173.643 175.328 -0.503 0.000 1.163 35 H CA -0.441 55.471 56.048 -0.227 0.000 1.194 35 H CB 2.074 31.858 29.762 0.037 0.000 1.649 35 H HN 0.495 nan 8.280 nan 0.000 0.532 36 W N 1.214 122.452 121.300 -0.104 0.000 2.656 36 W HA 0.481 5.147 4.660 0.011 0.000 0.327 36 W C -0.826 175.725 176.519 0.055 0.000 1.041 36 W CA -0.570 56.755 57.345 -0.034 0.000 1.229 36 W CB 1.707 31.096 29.460 -0.119 0.000 1.397 36 W HN 0.146 nan 8.180 nan 0.000 0.479 37 V N 3.333 123.510 119.914 0.439 0.000 2.656 37 V HA 0.410 4.537 4.120 0.013 0.000 0.307 37 V C -0.329 176.004 176.094 0.398 0.000 1.051 37 V CA -1.518 61.029 62.300 0.412 0.000 0.893 37 V CB 1.746 33.883 31.823 0.523 0.000 0.999 37 V HN 0.433 nan 8.190 nan 0.000 0.426 38 K N 3.390 123.921 120.400 0.217 0.000 2.138 38 K HA 0.622 4.950 4.320 0.013 0.000 0.263 38 K C -0.769 175.906 176.600 0.125 0.000 0.965 38 K CA -0.560 55.739 56.287 0.021 0.000 0.868 38 K CB 1.480 34.002 32.500 0.035 0.000 1.083 38 K HN 0.772 nan 8.250 nan 0.000 0.443 39 Q N 3.088 122.910 119.800 0.037 0.000 2.414 39 Q HA 0.360 4.708 4.340 0.013 0.000 0.256 39 Q C -1.451 174.570 176.000 0.035 0.000 0.974 39 Q CA -0.594 55.286 55.803 0.128 0.000 0.723 39 Q CB 1.666 30.590 28.738 0.310 0.000 1.281 39 Q HN 0.793 nan 8.270 nan 0.000 0.470 40 A N 4.507 127.359 122.820 0.054 0.000 2.406 40 A HA 0.468 4.795 4.320 0.013 0.000 0.243 40 A C -2.291 175.332 177.584 0.064 0.000 1.082 40 A CA -1.000 51.069 52.037 0.055 0.000 0.786 40 A CB -0.198 18.849 19.000 0.078 0.000 1.029 40 A HN 0.585 nan 8.150 nan 0.000 0.495 41 P HA 0.242 nan 4.420 nan 0.000 0.262 41 P C 0.915 178.257 177.300 0.070 0.000 1.199 41 P CA 1.778 64.922 63.100 0.073 0.000 0.763 41 P CB 0.446 32.196 31.700 0.084 0.000 0.790 42 G N 1.649 110.489 108.800 0.067 0.000 2.189 42 G HA2 -0.233 3.735 3.960 0.013 0.000 0.267 42 G HA3 -0.233 3.735 3.960 0.013 0.000 0.267 42 G C 0.308 175.241 174.900 0.055 0.000 0.975 42 G CA 0.154 45.289 45.100 0.059 0.000 0.644 42 G HN 0.473 nan 8.290 nan 0.000 0.537 43 K N 0.269 120.707 120.400 0.063 0.000 2.393 43 K HA 0.719 5.047 4.320 0.013 0.000 0.241 43 K C 1.289 177.928 176.600 0.065 0.000 1.055 43 K CA -0.094 56.230 56.287 0.062 0.000 0.951 43 K CB 0.062 32.604 32.500 0.070 0.000 1.285 43 K HN 0.307 nan 8.250 nan 0.000 0.500 44 G N 0.028 108.868 108.800 0.066 0.000 2.486 44 G HA2 0.394 4.361 3.960 0.013 0.000 0.272 44 G HA3 0.394 4.361 3.960 0.013 0.000 0.272 44 G C -0.452 174.507 174.900 0.098 0.000 1.426 44 G CA -0.525 44.614 45.100 0.066 0.000 1.058 44 G HN 0.275 nan 8.290 nan 0.000 0.531 45 L N -0.562 120.725 121.223 0.106 0.000 2.334 45 L HA 0.596 4.944 4.340 0.013 0.000 0.276 45 L C -0.003 176.988 176.870 0.202 0.000 1.014 45 L CA -0.672 54.266 54.840 0.164 0.000 0.815 45 L CB 2.105 44.251 42.059 0.146 0.000 1.268 45 L HN 0.441 nan 8.230 nan 0.000 0.428 46 K N 1.780 122.334 120.400 0.258 0.000 2.535 46 K HA 0.240 4.568 4.320 0.013 0.000 0.250 46 K C -1.729 175.082 176.600 0.351 0.000 0.948 46 K CA -0.616 55.854 56.287 0.305 0.000 0.796 46 K CB 1.735 34.426 32.500 0.318 0.000 1.216 46 K HN 0.489 nan 8.250 nan 0.000 0.432 47 W N 6.717 128.116 121.300 0.164 0.000 2.304 47 W HA 0.171 4.838 4.660 0.012 0.000 0.313 47 W C 0.329 176.918 176.519 0.117 0.000 1.323 47 W CA -0.147 57.280 57.345 0.136 0.000 1.223 47 W CB 0.623 30.159 29.460 0.126 0.000 1.237 47 W HN 0.716 nan 8.180 nan 0.000 0.535 48 M N 4.999 124.419 119.600 -0.299 0.000 2.501 48 M HA 0.280 4.767 4.480 0.013 0.000 0.261 48 M C 1.125 177.218 176.300 -0.346 0.000 1.129 48 M CA 1.113 56.101 55.300 -0.521 0.000 1.126 48 M CB -0.114 32.126 32.600 -0.599 0.000 1.359 48 M HN 0.632 nan 8.290 nan 0.000 0.471 49 G N 0.104 108.350 108.800 -0.923 0.000 2.315 49 G HA2 0.051 4.019 3.960 0.013 0.000 0.296 49 G HA3 0.051 4.019 3.960 0.013 0.000 0.296 49 G C -2.359 172.252 174.900 -0.482 0.000 1.289 49 G CA -0.594 43.983 45.100 -0.873 0.000 0.996 49 G HN 0.375 nan 8.290 nan 0.000 0.487 50 W N -1.101 119.901 121.300 -0.497 0.000 3.047 50 W HA 0.838 5.504 4.660 0.010 0.000 0.341 50 W C -1.626 174.654 176.519 -0.397 0.000 1.225 50 W CA -1.646 55.370 57.345 -0.548 0.000 1.150 50 W CB 1.018 30.143 29.460 -0.557 0.000 1.470 50 W HN 0.876 nan 8.180 nan 0.000 0.578 51 I N 2.469 122.879 120.570 -0.266 0.000 2.608 51 I HA 0.311 4.489 4.170 0.013 0.000 0.295 51 I C -0.775 175.285 176.117 -0.096 0.000 1.049 51 I CA -0.787 60.353 61.300 -0.266 0.000 1.063 51 I CB 1.946 39.908 38.000 -0.063 0.000 1.248 51 I HN 0.399 nan 8.210 nan 0.000 0.424 52 N N 3.870 122.463 118.700 -0.179 0.000 2.414 52 N HA 0.118 4.866 4.740 0.013 0.000 0.256 52 N C 0.818 176.315 175.510 -0.021 0.000 1.029 52 N CA -0.024 53.042 53.050 0.027 0.000 0.948 52 N CB 1.427 39.918 38.487 0.006 0.000 1.102 52 N HN 0.725 nan 8.380 nan 0.000 0.496 53 T N 0.634 115.153 114.554 -0.058 0.000 3.007 53 T HA -0.039 4.318 4.350 0.013 0.000 0.270 53 T C 1.083 175.743 174.700 -0.066 0.000 1.107 53 T CA 1.087 63.088 62.100 -0.166 0.000 1.118 53 T CB 0.099 68.708 68.868 -0.432 0.000 0.889 53 T HN 0.556 nan 8.240 nan 0.000 0.506 54 E N 1.022 121.207 120.200 -0.025 0.000 2.099 54 E HA -0.017 4.341 4.350 0.013 0.000 0.191 54 E C 2.569 179.177 176.600 0.014 0.000 0.962 54 E CA 1.392 57.792 56.400 -0.001 0.000 0.826 54 E CB 0.092 29.792 29.700 -0.000 0.000 0.788 54 E HN 0.738 nan 8.360 nan 0.000 0.461 55 T N -3.455 111.103 114.554 0.008 0.000 3.039 55 T HA 0.238 4.596 4.350 0.013 0.000 0.250 55 T C 1.612 176.314 174.700 0.003 0.000 1.052 55 T CA 0.644 62.746 62.100 0.004 0.000 1.125 55 T CB 0.731 69.595 68.868 -0.006 0.000 0.908 55 T HN 0.280 nan 8.240 nan 0.000 0.473 56 G N 1.378 110.174 108.800 -0.008 0.000 2.157 56 G HA2 -0.233 3.735 3.960 0.013 0.000 0.239 56 G HA3 -0.233 3.735 3.960 0.013 0.000 0.239 56 G C -0.188 174.686 174.900 -0.042 0.000 0.982 56 G CA 0.160 45.263 45.100 0.005 0.000 0.650 56 G HN 0.878 nan 8.290 nan 0.000 0.527 57 E N 1.666 121.803 120.200 -0.104 0.000 2.324 57 E HA 0.447 4.805 4.350 0.013 0.000 0.271 57 E C -2.205 174.208 176.600 -0.312 0.000 1.028 57 E CA -1.638 54.661 56.400 -0.168 0.000 0.890 57 E CB 1.072 30.670 29.700 -0.169 0.000 1.004 57 E HN 0.244 nan 8.360 nan 0.000 0.431 58 P HA 0.269 nan 4.420 nan 0.000 0.293 58 P C -1.305 175.619 177.300 -0.626 0.000 1.291 58 P CA -0.665 62.182 63.100 -0.422 0.000 0.867 58 P CB 1.766 33.267 31.700 -0.332 0.000 1.074 59 T N 2.278 116.376 114.554 -0.760 0.000 2.840 59 T HA 0.501 4.859 4.350 0.013 0.000 0.287 59 T C -0.942 173.491 174.700 -0.446 0.000 0.991 59 T CA -0.110 61.649 62.100 -0.568 0.000 0.964 59 T CB 0.170 68.709 68.868 -0.549 0.000 0.954 59 T HN 0.143 nan 8.240 nan 0.000 0.438 60 Y N 1.467 121.766 120.300 -0.002 0.000 2.409 60 Y HA 0.529 5.087 4.550 0.013 0.000 0.339 60 Y C 1.324 177.249 175.900 0.043 0.000 1.033 60 Y CA -1.163 56.950 58.100 0.022 0.000 1.094 60 Y CB 1.160 39.605 38.460 -0.025 0.000 1.210 60 Y HN 0.646 nan 8.280 nan 0.000 0.456 61 T N -2.489 112.194 114.554 0.215 0.000 2.849 61 T HA 0.103 4.461 4.350 0.013 0.000 0.284 61 T C 0.682 175.523 174.700 0.236 0.000 1.004 61 T CA -0.613 61.623 62.100 0.226 0.000 1.021 61 T CB 0.814 69.838 68.868 0.259 0.000 1.013 61 T HN 0.566 nan 8.240 nan 0.000 0.527 62 D N 0.569 121.070 120.400 0.169 0.000 2.149 62 D HA -0.123 4.524 4.640 0.013 0.000 0.194 62 D C 1.401 177.694 176.300 -0.012 0.000 1.001 62 D CA 1.437 55.488 54.000 0.086 0.000 0.849 62 D CB -0.240 40.603 40.800 0.072 0.000 0.939 62 D HN 0.617 nan 8.370 nan 0.000 0.449 63 D N -1.197 119.133 120.400 -0.118 0.000 2.355 63 D HA -0.024 4.623 4.640 0.013 0.000 0.218 63 D C 0.523 176.354 176.300 -0.783 0.000 1.004 63 D CA 0.206 53.940 54.000 -0.444 0.000 0.880 63 D CB -0.042 40.362 40.800 -0.661 0.000 0.911 63 D HN 0.275 nan 8.370 nan 0.000 0.528 64 F N 0.369 120.235 119.950 -0.141 0.000 2.791 64 F HA 0.261 4.794 4.527 0.010 0.000 0.308 64 F C 0.640 176.351 175.800 -0.148 0.000 1.138 64 F CA -0.485 57.295 58.000 -0.367 0.000 1.294 64 F CB 0.472 39.123 39.000 -0.581 0.000 0.975 64 F HN -0.452 nan 8.300 nan 0.000 0.512 65 K N 1.152 121.559 120.400 0.012 0.000 2.257 65 K HA 0.571 4.899 4.320 0.013 0.000 0.270 65 K C 0.640 177.201 176.600 -0.065 0.000 1.098 65 K CA 0.133 56.373 56.287 -0.077 0.000 0.943 65 K CB 0.812 33.305 32.500 -0.011 0.000 1.316 65 K HN 0.473 nan 8.250 nan 0.000 0.447 66 G N 2.482 111.200 108.800 -0.137 0.000 3.400 66 G HA2 -0.171 3.797 3.960 0.013 0.000 0.111 66 G HA3 -0.171 3.797 3.960 0.013 0.000 0.111 66 G C 0.568 175.352 174.900 -0.194 0.000 2.370 66 G CA -0.643 44.381 45.100 -0.127 0.000 1.153 66 G HN 0.481 nan 8.290 nan 0.000 0.329 67 R N 0.141 120.499 120.500 -0.236 0.000 2.310 67 R HA 0.371 4.719 4.340 0.013 0.000 0.202 67 R C -0.248 175.612 176.300 -0.733 0.000 0.933 67 R CA 0.192 55.992 56.100 -0.500 0.000 1.054 67 R CB -0.035 29.886 30.300 -0.633 0.000 0.985 67 R HN 0.265 nan 8.270 nan 0.000 0.489 68 F N 0.312 120.082 119.950 -0.299 0.000 2.458 68 F HA 0.587 5.123 4.527 0.016 0.000 0.330 68 F C 0.200 175.688 175.800 -0.519 0.000 1.082 68 F CA -1.281 56.505 58.000 -0.358 0.000 0.995 68 F CB 1.581 40.418 39.000 -0.272 0.000 1.170 68 F HN -0.204 nan 8.300 nan 0.000 0.478 69 A N 2.616 125.295 122.820 -0.236 0.000 2.402 69 A HA 0.744 5.072 4.320 0.013 0.000 0.291 69 A C -1.787 175.758 177.584 -0.064 0.000 1.051 69 A CA -0.519 51.421 52.037 -0.162 0.000 0.716 69 A CB 0.291 19.228 19.000 -0.105 0.000 1.223 69 A HN 0.470 nan 8.150 nan 0.000 0.425 70 F N 2.100 122.166 119.950 0.193 0.000 2.405 70 F HA 0.632 5.165 4.527 0.011 0.000 0.355 70 F C 1.022 176.891 175.800 0.115 0.000 1.121 70 F CA -0.576 57.479 58.000 0.091 0.000 1.112 70 F CB 1.715 40.747 39.000 0.055 0.000 1.126 70 F HN 0.570 nan 8.300 nan 0.000 0.481 71 S N 3.175 119.088 115.700 0.354 0.000 2.715 71 S HA 0.948 5.426 4.470 0.013 0.000 0.307 71 S C -1.229 173.598 174.600 0.378 0.000 1.119 71 S CA -0.691 57.679 58.200 0.283 0.000 0.937 71 S CB 2.365 65.674 63.200 0.182 0.000 1.150 71 S HN 0.531 nan 8.310 nan 0.000 0.521 72 L N -0.029 121.386 121.223 0.320 0.000 2.485 72 L HA 0.590 4.937 4.340 0.013 0.000 0.245 72 L C -0.848 176.205 176.870 0.304 0.000 1.137 72 L CA -0.596 54.459 54.840 0.359 0.000 0.954 72 L CB 1.635 43.863 42.059 0.281 0.000 1.560 72 L HN 0.992 nan 8.230 nan 0.000 0.403 73 E N -0.602 119.772 120.200 0.290 0.000 2.354 73 E HA 0.336 4.693 4.350 0.013 0.000 0.269 73 E C -0.730 175.951 176.600 0.135 0.000 1.036 73 E CA 0.413 56.924 56.400 0.186 0.000 0.876 73 E CB 1.033 30.844 29.700 0.185 0.000 1.009 73 E HN 0.606 nan 8.360 nan 0.000 0.416 74 S N 1.489 117.240 115.700 0.086 0.000 3.313 74 S HA -0.006 4.472 4.470 0.013 0.000 0.247 74 S C 0.776 175.399 174.600 0.038 0.000 1.058 74 S CA 0.289 58.524 58.200 0.059 0.000 0.794 74 S CB 0.503 63.731 63.200 0.046 0.000 0.842 74 S HN 0.627 nan 8.310 nan 0.000 0.526 75 S N 0.395 116.111 115.700 0.027 0.000 2.960 75 S HA 0.726 5.204 4.470 0.013 0.000 0.256 75 S C 0.193 174.787 174.600 -0.010 0.000 1.017 75 S CA 0.070 58.274 58.200 0.007 0.000 1.144 75 S CB 0.519 63.724 63.200 0.008 0.000 1.109 75 S HN 0.488 nan 8.310 nan 0.000 0.638 76 A N 1.470 124.278 122.820 -0.019 0.000 3.158 76 A HA 0.922 5.250 4.320 0.013 0.000 0.217 76 A C 0.196 177.650 177.584 -0.217 0.000 1.469 76 A CA -0.632 51.359 52.037 -0.077 0.000 0.885 76 A CB 0.492 19.482 19.000 -0.018 0.000 1.662 76 A HN 0.439 nan 8.150 nan 0.000 0.512 77 S N -0.106 115.352 115.700 -0.403 0.000 2.612 77 S HA 0.345 4.822 4.470 0.013 0.000 0.203 77 S C -0.906 173.028 174.600 -1.110 0.000 0.965 77 S CA -0.256 57.359 58.200 -0.974 0.000 1.157 77 S CB 0.517 63.287 63.200 -0.716 0.000 1.526 77 S HN 0.700 nan 8.310 nan 0.000 0.423 78 T N 2.084 116.227 114.554 -0.685 0.000 2.887 78 T HA 0.801 5.158 4.350 0.013 0.000 0.288 78 T C -0.292 174.259 174.700 -0.248 0.000 1.021 78 T CA -0.566 61.243 62.100 -0.484 0.000 1.000 78 T CB 1.876 70.441 68.868 -0.504 0.000 1.034 78 T HN 0.368 nan 8.240 nan 0.000 0.467 79 A N 2.103 124.835 122.820 -0.146 0.000 2.337 79 A HA 0.897 5.225 4.320 0.013 0.000 0.329 79 A C -1.243 176.316 177.584 -0.041 0.000 1.146 79 A CA -0.606 51.535 52.037 0.173 0.000 0.800 79 A CB 0.478 19.682 19.000 0.341 0.000 1.220 79 A HN 0.691 nan 8.150 nan 0.000 0.472 80 F N 0.283 120.456 119.950 0.372 0.000 2.593 80 F HA 0.698 5.232 4.527 0.013 0.000 0.320 80 F C -0.396 175.426 175.800 0.037 0.000 1.060 80 F CA -0.864 57.268 58.000 0.220 0.000 0.940 80 F CB 2.282 41.348 39.000 0.111 0.000 1.268 80 F HN 0.420 nan 8.300 nan 0.000 0.475 81 L N 2.360 123.553 121.223 -0.050 0.000 2.441 81 L HA 0.448 4.795 4.340 0.013 0.000 0.270 81 L C -1.106 175.651 176.870 -0.188 0.000 0.973 81 L CA -0.282 54.344 54.840 -0.355 0.000 0.842 81 L CB 1.651 43.039 42.059 -1.119 0.000 1.239 81 L HN 0.701 nan 8.230 nan 0.000 0.406 82 Q N 5.014 124.739 119.800 -0.125 0.000 2.316 82 Q HA 0.695 5.042 4.340 0.013 0.000 0.264 82 Q C -1.592 174.290 176.000 -0.196 0.000 0.987 82 Q CA -0.596 55.126 55.803 -0.136 0.000 0.852 82 Q CB 1.629 30.304 28.738 -0.105 0.000 1.287 82 Q HN 0.776 nan 8.270 nan 0.000 0.448 83 I N 3.887 124.317 120.570 -0.233 0.000 2.410 83 I HA 0.366 4.543 4.170 0.013 0.000 0.286 83 I C -0.536 175.400 176.117 -0.302 0.000 1.009 83 I CA -0.968 60.123 61.300 -0.349 0.000 1.111 83 I CB 1.563 39.372 38.000 -0.317 0.000 1.262 83 I HN 0.594 nan 8.210 nan 0.000 0.443 84 N N 4.127 122.616 118.700 -0.353 0.000 2.482 84 N HA 0.157 4.904 4.740 0.013 0.000 0.279 84 N C 0.358 175.723 175.510 -0.242 0.000 1.182 84 N CA -0.464 52.435 53.050 -0.251 0.000 0.969 84 N CB 0.740 39.089 38.487 -0.230 0.000 1.201 84 N HN 0.571 nan 8.380 nan 0.000 0.523 85 N N 0.328 118.930 118.700 -0.163 0.000 2.707 85 N HA -0.206 4.542 4.740 0.013 0.000 0.253 85 N C -0.897 174.540 175.510 -0.122 0.000 0.998 85 N CA 0.224 53.196 53.050 -0.129 0.000 0.751 85 N CB -1.333 37.077 38.487 -0.128 0.000 0.920 85 N HN 0.507 nan 8.380 nan 0.000 0.539 86 L N -0.377 120.781 121.223 -0.109 0.000 2.628 86 L HA -0.151 4.197 4.340 0.013 0.000 0.292 86 L C 1.148 178.000 176.870 -0.031 0.000 1.250 86 L CA 1.090 55.889 54.840 -0.069 0.000 0.892 86 L CB 0.116 42.152 42.059 -0.038 0.000 1.138 86 L HN 0.241 nan 8.230 nan 0.000 0.502 87 K N 2.373 122.774 120.400 0.001 0.000 2.340 87 K HA 0.307 4.635 4.320 0.013 0.000 0.244 87 K C 0.452 177.083 176.600 0.052 0.000 0.973 87 K CA -1.077 55.222 56.287 0.019 0.000 0.828 87 K CB 1.301 33.815 32.500 0.023 0.000 1.226 87 K HN 0.347 nan 8.250 nan 0.000 0.437 88 N N 2.056 120.781 118.700 0.042 0.000 2.060 88 N HA -0.214 4.534 4.740 0.013 0.000 0.195 88 N C 1.179 176.741 175.510 0.086 0.000 1.028 88 N CA 1.536 54.619 53.050 0.055 0.000 0.861 88 N CB -0.105 38.401 38.487 0.030 0.000 1.029 88 N HN 0.631 nan 8.380 nan 0.000 0.428 89 E N 0.679 120.930 120.200 0.085 0.000 2.455 89 E HA -0.168 4.190 4.350 0.013 0.000 0.202 89 E C 0.029 176.733 176.600 0.173 0.000 1.045 89 E CA 0.881 57.346 56.400 0.109 0.000 0.872 89 E CB -0.312 29.440 29.700 0.088 0.000 0.792 89 E HN 0.370 nan 8.360 nan 0.000 0.542 90 D N 1.160 121.680 120.400 0.200 0.000 2.340 90 D HA 0.006 4.654 4.640 0.013 0.000 0.220 90 D C -0.107 176.384 176.300 0.319 0.000 1.039 90 D CA 0.310 54.499 54.000 0.315 0.000 0.866 90 D CB 0.021 40.988 40.800 0.279 0.000 0.913 90 D HN 0.023 nan 8.370 nan 0.000 0.523 91 T N 1.567 116.249 114.554 0.213 0.000 2.793 91 T HA 0.440 4.798 4.350 0.013 0.000 0.289 91 T C 0.242 175.036 174.700 0.156 0.000 0.956 91 T CA 0.106 62.319 62.100 0.189 0.000 1.177 91 T CB 0.569 69.526 68.868 0.148 0.000 0.897 91 T HN 0.176 nan 8.240 nan 0.000 0.533 92 A N 3.372 126.276 122.820 0.140 0.000 2.452 92 A HA 0.589 4.916 4.320 0.013 0.000 0.294 92 A C -0.403 177.118 177.584 -0.105 0.000 1.010 92 A CA -1.059 50.962 52.037 -0.027 0.000 0.613 92 A CB 0.636 19.529 19.000 -0.179 0.000 1.363 92 A HN 0.525 nan 8.150 nan 0.000 0.463 93 T N 1.314 115.743 114.554 -0.209 0.000 2.799 93 T HA 0.584 4.941 4.350 0.013 0.000 0.286 93 T C -1.259 173.143 174.700 -0.497 0.000 0.973 93 T CA 0.502 62.443 62.100 -0.265 0.000 1.035 93 T CB 0.057 68.748 68.868 -0.295 0.000 0.932 93 T HN 0.342 nan 8.240 nan 0.000 0.469 94 Y N 2.542 122.752 120.300 -0.150 0.000 2.342 94 Y HA 0.519 5.077 4.550 0.012 0.000 0.338 94 Y C -0.267 175.655 175.900 0.037 0.000 0.965 94 Y CA -1.160 56.972 58.100 0.054 0.000 1.159 94 Y CB 0.600 39.173 38.460 0.188 0.000 1.157 94 Y HN 0.539 nan 8.280 nan 0.000 0.486 95 F N 2.405 122.637 119.950 0.470 0.000 2.425 95 F HA 0.606 5.141 4.527 0.013 0.000 0.331 95 F C 0.273 176.153 175.800 0.134 0.000 1.085 95 F CA -1.165 57.049 58.000 0.357 0.000 1.028 95 F CB 1.031 40.307 39.000 0.460 0.000 1.177 95 F HN 0.475 nan 8.300 nan 0.000 0.487 96 c N 0.956 119.532 118.600 -0.040 0.000 2.435 96 c HA 1.004 5.581 4.570 0.013 0.000 0.333 96 c C -0.286 173.597 174.090 -0.345 0.000 1.202 96 c CA -0.747 55.140 56.329 -0.736 0.000 1.830 96 c CB 0.386 42.224 42.510 -1.121 0.000 2.326 96 c HN 1.096 nan 8.230 nan 0.000 0.507 97 A N 2.715 125.260 122.820 -0.458 0.000 2.556 97 A HA 0.913 5.241 4.320 0.013 0.000 0.294 97 A C -0.914 176.504 177.584 -0.276 0.000 1.091 97 A CA -0.665 51.072 52.037 -0.501 0.000 0.704 97 A CB 1.478 19.864 19.000 -1.022 0.000 1.300 97 A HN 1.036 nan 8.150 nan 0.000 0.406 98 R N 1.042 121.413 120.500 -0.215 0.000 2.534 98 R HA 0.645 4.993 4.340 0.013 0.000 0.301 98 R C 0.128 176.352 176.300 -0.128 0.000 0.961 98 R CA -0.157 55.883 56.100 -0.099 0.000 0.871 98 R CB 1.729 31.950 30.300 -0.132 0.000 1.170 98 R HN 1.101 nan 8.270 nan 0.000 0.446 99 A N 2.429 125.226 122.820 -0.038 0.000 2.387 99 A HA 0.313 4.640 4.320 0.013 0.000 0.251 99 A C 0.204 177.676 177.584 -0.186 0.000 1.113 99 A CA 0.262 52.242 52.037 -0.095 0.000 0.794 99 A CB 0.707 19.733 19.000 0.045 0.000 1.069 99 A HN 0.759 nan 8.150 nan 0.000 0.506 100 T N -2.550 111.917 114.554 -0.144 0.000 2.612 100 T HA 0.421 4.779 4.350 0.013 0.000 0.296 100 T C 1.326 176.008 174.700 -0.029 0.000 1.148 100 T CA 0.381 62.386 62.100 -0.158 0.000 1.077 100 T CB 0.510 69.281 68.868 -0.162 0.000 1.591 100 T HN 0.610 nan 8.240 nan 0.000 0.479 101 T N 1.534 116.079 114.554 -0.014 0.000 2.612 101 T HA 0.118 4.476 4.350 0.013 0.000 0.259 101 T C 1.736 176.403 174.700 -0.054 0.000 1.065 101 T CA 1.423 63.519 62.100 -0.006 0.000 1.167 101 T CB -0.769 68.100 68.868 0.001 0.000 0.863 101 T HN 0.648 nan 8.240 nan 0.000 0.407 102 A N 0.509 123.285 122.820 -0.072 0.000 2.278 102 A HA 0.384 4.712 4.320 0.013 0.000 0.212 102 A C 1.021 178.526 177.584 -0.132 0.000 1.213 102 A CA 0.262 52.243 52.037 -0.092 0.000 0.840 102 A CB -0.069 18.883 19.000 -0.080 0.000 0.866 102 A HN 0.436 nan 8.150 nan 0.000 0.489 103 T N -1.822 112.638 114.554 -0.156 0.000 2.993 103 T HA 0.421 4.779 4.350 0.013 0.000 0.312 103 T C 0.037 174.572 174.700 -0.275 0.000 1.115 103 T CA -0.353 61.618 62.100 -0.214 0.000 1.027 103 T CB 1.378 70.128 68.868 -0.196 0.000 1.116 103 T HN 0.149 nan 8.240 nan 0.000 0.464 104 E N 2.835 122.796 120.200 -0.398 0.000 2.112 104 E HA 0.256 4.614 4.350 0.013 0.000 0.190 104 E C 0.332 176.501 176.600 -0.719 0.000 0.979 104 E CA 0.817 56.845 56.400 -0.619 0.000 0.814 104 E CB 0.136 29.301 29.700 -0.892 0.000 0.762 104 E HN 0.560 nan 8.360 nan 0.000 0.460 105 L N 0.300 121.167 121.223 -0.594 0.000 2.426 105 L HA 0.504 4.852 4.340 0.013 0.000 0.255 105 L C 0.441 177.051 176.870 -0.433 0.000 1.080 105 L CA -0.456 53.977 54.840 -0.678 0.000 0.960 105 L CB 1.079 42.734 42.059 -0.672 0.000 1.326 105 L HN 0.059 nan 8.230 nan 0.000 0.441 106 A N 1.409 123.998 122.820 -0.384 0.000 1.984 106 A HA 0.267 4.594 4.320 0.013 0.000 0.203 106 A C 0.172 177.544 177.584 -0.355 0.000 1.292 106 A CA 0.556 52.411 52.037 -0.304 0.000 0.782 106 A CB 0.377 19.188 19.000 -0.314 0.000 0.924 106 A HN 0.440 nan 8.150 nan 0.000 0.475 107 Y N -1.145 119.038 120.300 -0.195 0.000 2.326 107 Y HA 0.477 5.034 4.550 0.012 0.000 0.331 107 Y C -0.869 174.982 175.900 -0.081 0.000 0.962 107 Y CA -0.973 57.088 58.100 -0.066 0.000 1.167 107 Y CB 0.981 39.358 38.460 -0.140 0.000 1.148 107 Y HN 0.341 nan 8.280 nan 0.000 0.463 108 W N 1.349 122.662 121.300 0.021 0.000 2.578 108 W HA 0.704 5.372 4.660 0.013 0.000 0.353 108 W C 0.552 177.111 176.519 0.067 0.000 1.088 108 W CA -0.870 56.481 57.345 0.010 0.000 1.235 108 W CB 1.066 30.487 29.460 -0.066 0.000 1.362 108 W HN 0.634 nan 8.180 nan 0.000 0.592 109 G N 0.725 109.741 108.800 0.360 0.000 2.547 109 G HA2 0.270 4.238 3.960 0.013 0.000 0.291 109 G HA3 0.270 4.238 3.960 0.013 0.000 0.291 109 G C 0.422 175.552 174.900 0.383 0.000 1.211 109 G CA -0.453 44.819 45.100 0.286 0.000 0.950 109 G HN 0.485 nan 8.290 nan 0.000 0.504 110 Q N -0.256 119.712 119.800 0.280 0.000 2.425 110 Q HA 0.264 4.612 4.340 0.013 0.000 0.204 110 Q C 0.776 176.955 176.000 0.297 0.000 0.933 110 Q CA 0.776 56.743 55.803 0.275 0.000 0.939 110 Q CB -0.272 28.564 28.738 0.164 0.000 1.044 110 Q HN 1.836 nan 8.270 nan 0.000 0.513 111 G N 0.284 109.216 108.800 0.221 0.000 2.719 111 G HA2 -0.132 3.836 3.960 0.013 0.000 0.686 111 G HA3 -0.132 3.836 3.960 0.013 0.000 0.686 111 G C -0.989 173.883 174.900 -0.047 0.000 1.201 111 G CA -0.273 44.734 45.100 -0.155 0.000 0.768 111 G HN 0.186 nan 8.290 nan 0.000 0.629 112 T N 2.034 116.566 114.554 -0.036 0.000 2.815 112 T HA 0.508 4.865 4.350 0.013 0.000 0.289 112 T C -0.078 174.671 174.700 0.082 0.000 1.000 112 T CA -0.426 61.718 62.100 0.072 0.000 0.958 112 T CB 1.446 70.412 68.868 0.163 0.000 0.944 112 T HN 1.026 nan 8.240 nan 0.000 0.442 113 L N 6.018 127.281 121.223 0.066 0.000 2.281 113 L HA 0.598 4.945 4.340 0.013 0.000 0.285 113 L C -0.800 176.151 176.870 0.136 0.000 1.074 113 L CA -0.144 54.748 54.840 0.086 0.000 0.817 113 L CB 0.528 42.617 42.059 0.049 0.000 1.168 113 L HN 0.397 nan 8.230 nan 0.000 0.434 114 V N 4.598 124.636 119.914 0.208 0.000 2.417 114 V HA 0.533 4.660 4.120 0.013 0.000 0.291 114 V C 0.095 176.302 176.094 0.189 0.000 1.024 114 V CA -0.459 61.958 62.300 0.196 0.000 0.861 114 V CB 1.693 33.654 31.823 0.229 0.000 0.985 114 V HN 0.856 nan 8.190 nan 0.000 0.436 115 T N 4.381 119.030 114.554 0.157 0.000 2.797 115 T HA 0.573 4.931 4.350 0.013 0.000 0.279 115 T C -0.419 174.384 174.700 0.171 0.000 0.991 115 T CA -0.419 61.785 62.100 0.173 0.000 0.979 115 T CB 1.704 70.683 68.868 0.185 0.000 0.943 115 T HN 0.322 nan 8.240 nan 0.000 0.444 116 V N 3.041 123.050 119.914 0.159 0.000 2.357 116 V HA 0.759 4.887 4.120 0.013 0.000 0.284 116 V C -0.035 176.123 176.094 0.107 0.000 1.018 116 V CA -0.431 61.941 62.300 0.120 0.000 0.841 116 V CB 1.269 33.147 31.823 0.092 0.000 0.991 116 V HN 0.937 nan 8.190 nan 0.000 0.437 117 S N 3.309 119.064 115.700 0.091 0.000 2.537 117 S HA 0.692 5.169 4.470 0.013 0.000 0.270 117 S C 0.490 175.042 174.600 -0.080 0.000 1.142 117 S CA 0.262 58.467 58.200 0.009 0.000 0.870 117 S CB 2.106 65.336 63.200 0.050 0.000 1.112 117 S HN 0.935 nan 8.310 nan 0.000 0.466 118 A N 2.198 124.933 122.820 -0.141 0.000 2.251 118 A HA 0.686 5.014 4.320 0.013 0.000 0.209 118 A C 1.081 178.520 177.584 -0.243 0.000 1.187 118 A CA 0.669 52.618 52.037 -0.147 0.000 0.823 118 A CB -0.674 18.261 19.000 -0.108 0.000 0.846 118 A HN 1.238 nan 8.150 nan 0.000 0.486 119 A N 0.679 123.218 122.820 -0.468 0.000 2.313 119 A HA 0.537 4.865 4.320 0.013 0.000 0.261 119 A C 0.424 177.664 177.584 -0.572 0.000 1.090 119 A CA -0.102 51.558 52.037 -0.629 0.000 0.807 119 A CB 0.243 18.640 19.000 -1.006 0.000 1.055 119 A HN 0.580 nan 8.150 nan 0.000 0.492 120 K N -0.453 119.768 120.400 -0.297 0.000 2.306 120 K HA 0.591 4.919 4.320 0.013 0.000 0.236 120 K C -0.865 175.847 176.600 0.186 0.000 1.013 120 K CA -0.587 55.684 56.287 -0.027 0.000 0.857 120 K CB 0.841 33.344 32.500 0.004 0.000 1.214 120 K HN 0.375 nan 8.250 nan 0.000 0.449 121 T N 2.063 116.785 114.554 0.281 0.000 2.793 121 T HA 0.093 4.450 4.350 0.013 0.000 0.289 121 T C -0.673 174.186 174.700 0.265 0.000 0.956 121 T CA 0.227 62.536 62.100 0.348 0.000 1.177 121 T CB -0.067 68.945 68.868 0.241 0.000 0.897 121 T HN 0.510 nan 8.240 nan 0.000 0.533 122 T N 6.815 121.557 114.554 0.313 0.000 2.881 122 T HA 0.478 4.836 4.350 0.013 0.000 0.290 122 T C -2.560 172.221 174.700 0.134 0.000 1.000 122 T CA -1.410 60.805 62.100 0.192 0.000 0.978 122 T CB 1.958 70.918 68.868 0.153 0.000 0.997 122 T HN 0.271 nan 8.240 nan 0.000 0.443 123 P HA 0.331 nan 4.420 nan 0.000 0.274 123 P C -2.759 174.504 177.300 -0.061 0.000 1.231 123 P CA -1.843 61.252 63.100 -0.009 0.000 0.790 123 P CB -0.246 31.478 31.700 0.041 0.000 0.951 124 P HA 0.142 nan 4.420 nan 0.000 0.284 124 P C -0.522 176.696 177.300 -0.137 0.000 1.253 124 P CA -0.147 62.892 63.100 -0.101 0.000 0.800 124 P CB 0.592 32.135 31.700 -0.261 0.000 0.961 125 S N 1.383 116.989 115.700 -0.157 0.000 2.489 125 S HA 0.275 4.753 4.470 0.013 0.000 0.277 125 S C 0.161 174.415 174.600 -0.578 0.000 1.230 125 S CA -0.503 57.485 58.200 -0.353 0.000 1.053 125 S CB 0.268 63.270 63.200 -0.330 0.000 0.955 125 S HN 0.200 nan 8.310 nan 0.000 0.488 126 V N 5.457 125.049 119.914 -0.537 0.000 2.328 126 V HA 0.365 4.493 4.120 0.013 0.000 0.278 126 V C -1.164 174.698 176.094 -0.387 0.000 1.021 126 V CA -0.654 61.401 62.300 -0.408 0.000 0.838 126 V CB -0.047 31.638 31.823 -0.230 0.000 0.999 126 V HN 0.734 nan 8.190 nan 0.000 0.447 127 Y N 6.391 126.699 120.300 0.014 0.000 2.377 127 Y HA 0.586 5.143 4.550 0.013 0.000 0.339 127 Y C -2.164 173.761 175.900 0.041 0.000 1.011 127 Y CA -3.412 54.705 58.100 0.029 0.000 1.093 127 Y CB 1.581 40.062 38.460 0.035 0.000 1.201 127 Y HN 0.404 nan 8.280 nan 0.000 0.455 128 P HA 0.287 nan 4.420 nan 0.000 0.284 128 P C -1.038 176.349 177.300 0.144 0.000 1.253 128 P CA -0.241 62.956 63.100 0.161 0.000 0.800 128 P CB 1.465 33.255 31.700 0.149 0.000 0.961 129 L N 2.473 123.771 121.223 0.124 0.000 2.318 129 L HA 0.680 5.027 4.340 0.013 0.000 0.277 129 L C 0.219 177.101 176.870 0.018 0.000 1.008 129 L CA -0.651 54.237 54.840 0.079 0.000 0.846 129 L CB 1.478 43.589 42.059 0.086 0.000 1.220 129 L HN 0.389 nan 8.230 nan 0.000 0.423 130 A N 4.679 127.519 122.820 0.033 0.000 2.365 130 A HA 0.952 5.279 4.320 0.013 0.000 0.318 130 A C -2.182 175.433 177.584 0.052 0.000 1.091 130 A CA -1.036 51.012 52.037 0.018 0.000 0.763 130 A CB 0.943 20.039 19.000 0.160 0.000 1.248 130 A HN 0.552 nan 8.150 nan 0.000 0.442 140 M N 2.121 121.733 119.600 0.020 0.000 2.662 140 M HA 0.722 5.210 4.480 0.013 0.000 0.310 140 M C -0.860 175.450 176.300 0.017 0.000 1.204 140 M CA -0.807 54.500 55.300 0.011 0.000 0.891 140 M CB 1.411 34.009 32.600 -0.003 0.000 1.732 140 M HN 0.170 nan 8.290 nan 0.000 0.467 141 V N 1.007 120.921 119.914 0.000 0.000 2.808 141 V HA 0.674 4.802 4.120 0.013 0.000 0.308 141 V C -1.061 174.968 176.094 -0.108 0.000 1.099 141 V CA -0.114 62.176 62.300 -0.016 0.000 0.920 141 V CB 2.373 34.232 31.823 0.060 0.000 1.014 141 V HN 0.944 nan 8.190 nan 0.000 0.425 142 T N 8.067 122.550 114.554 -0.119 0.000 2.794 142 T HA 0.726 5.084 4.350 0.013 0.000 0.280 142 T C -0.398 174.162 174.700 -0.234 0.000 0.987 142 T CA -0.162 61.842 62.100 -0.161 0.000 0.993 142 T CB 1.041 69.862 68.868 -0.078 0.000 0.939 142 T HN 0.589 nan 8.240 nan 0.000 0.449 143 L N 1.350 122.381 121.223 -0.321 0.000 2.230 143 L HA 0.983 5.331 4.340 0.013 0.000 0.255 143 L C 0.542 177.310 176.870 -0.171 0.000 1.039 143 L CA -1.049 53.592 54.840 -0.332 0.000 0.846 143 L CB 2.186 43.911 42.059 -0.557 0.000 1.419 143 L HN 0.814 nan 8.230 nan 0.000 0.435 144 G N -1.153 107.660 108.800 0.020 0.000 2.606 144 G HA2 0.565 4.533 3.960 0.013 0.000 0.300 144 G HA3 0.565 4.533 3.960 0.013 0.000 0.300 144 G C -2.324 172.810 174.900 0.389 0.000 1.360 144 G CA -0.333 44.934 45.100 0.278 0.000 0.783 144 G HN 0.569 nan 8.290 nan 0.000 0.484 145 c N -0.281 118.531 118.600 0.353 0.000 2.551 145 c HA 0.646 5.224 4.570 0.013 0.000 0.332 145 c C -0.805 173.371 174.090 0.144 0.000 1.139 145 c CA -0.609 55.823 56.329 0.171 0.000 1.328 145 c CB 0.722 43.210 42.510 -0.037 0.000 1.903 145 c HN 0.782 nan 8.230 nan 0.000 0.459 146 L N 5.512 126.822 121.223 0.145 0.000 2.265 146 L HA 0.698 5.046 4.340 0.013 0.000 0.289 146 L C -0.577 176.348 176.870 0.092 0.000 1.033 146 L CA 0.162 55.100 54.840 0.164 0.000 0.814 146 L CB 1.237 43.443 42.059 0.244 0.000 1.203 146 L HN 0.486 nan 8.230 nan 0.000 0.423 147 V N 5.989 125.951 119.914 0.080 0.000 2.294 147 V HA 0.445 4.573 4.120 0.013 0.000 0.272 147 V C 0.063 176.254 176.094 0.162 0.000 1.027 147 V CA -0.619 61.694 62.300 0.021 0.000 0.823 147 V CB 0.666 32.464 31.823 -0.042 0.000 1.030 147 V HN 0.749 nan 8.190 nan 0.000 0.457 148 K N 3.067 123.531 120.400 0.107 0.000 2.316 148 K HA 0.649 4.977 4.320 0.013 0.000 0.251 148 K C 0.597 177.291 176.600 0.157 0.000 0.934 148 K CA 0.034 56.427 56.287 0.177 0.000 0.802 148 K CB 1.787 34.423 32.500 0.227 0.000 1.171 148 K HN 0.877 nan 8.250 nan 0.000 0.426 149 G N 3.473 112.360 108.800 0.146 0.000 2.353 149 G HA2 -0.263 3.705 3.960 0.013 0.000 0.294 149 G HA3 -0.263 3.705 3.960 0.013 0.000 0.294 149 G C -0.944 174.037 174.900 0.135 0.000 1.077 149 G CA 0.855 46.011 45.100 0.094 0.000 1.098 149 G HN 0.646 nan 8.290 nan 0.000 0.511 150 Y N -1.718 118.616 120.300 0.056 0.000 2.536 150 Y HA 0.879 5.437 4.550 0.013 0.000 0.347 150 Y C -0.684 175.367 175.900 0.252 0.000 1.000 150 Y CA -3.070 55.032 58.100 0.003 0.000 1.051 150 Y CB 1.689 40.001 38.460 -0.246 0.000 1.259 150 Y HN 0.541 nan 8.280 nan 0.000 0.468 151 F N 3.489 123.563 119.950 0.207 0.000 2.635 151 F HA 0.645 5.180 4.527 0.013 0.000 0.314 151 F C -3.006 173.027 175.800 0.388 0.000 1.119 151 F CA -2.249 55.928 58.000 0.294 0.000 1.000 151 F CB 2.213 41.323 39.000 0.183 0.000 1.278 151 F HN 0.403 nan 8.300 nan 0.000 0.446 152 P HA 0.133 nan 4.420 nan 0.000 0.275 152 P C 0.221 177.371 177.300 -0.250 0.000 1.266 152 P CA 0.049 62.672 63.100 -0.795 0.000 0.793 152 P CB 0.663 32.002 31.700 -0.602 0.000 1.074 153 E N -0.150 119.683 120.200 -0.611 0.000 2.333 153 E HA -0.132 4.226 4.350 0.013 0.000 0.200 153 E C -1.170 175.354 176.600 -0.127 0.000 1.010 153 E CA 0.558 56.522 56.400 -0.727 0.000 0.841 153 E CB -1.245 27.882 29.700 -0.955 0.000 0.757 153 E HN 0.410 nan 8.360 nan 0.000 0.508 154 P HA 0.075 nan 4.420 nan 0.000 0.292 154 P C -0.987 176.332 177.300 0.032 0.000 1.326 154 P CA -0.140 62.952 63.100 -0.015 0.000 0.787 154 P CB 1.382 33.041 31.700 -0.069 0.000 0.903 155 V N 0.480 120.369 119.914 -0.042 0.000 3.141 155 V HA 0.834 4.961 4.120 0.013 0.000 0.312 155 V C -0.620 175.408 176.094 -0.111 0.000 1.157 155 V CA -0.683 61.537 62.300 -0.134 0.000 1.041 155 V CB 2.164 33.733 31.823 -0.424 0.000 1.071 155 V HN 0.337 nan 8.190 nan 0.000 0.441 156 T N 1.606 116.087 114.554 -0.122 0.000 2.890 156 T HA 0.642 4.999 4.350 0.013 0.000 0.295 156 T C -0.803 173.813 174.700 -0.141 0.000 0.993 156 T CA -0.305 61.732 62.100 -0.105 0.000 0.979 156 T CB 1.370 70.188 68.868 -0.084 0.000 0.967 156 T HN 0.754 nan 8.240 nan 0.000 0.441 157 V N 3.319 123.147 119.914 -0.144 0.000 2.417 157 V HA 0.760 4.888 4.120 0.013 0.000 0.291 157 V C 0.407 176.363 176.094 -0.231 0.000 1.024 157 V CA -0.506 61.660 62.300 -0.223 0.000 0.861 157 V CB 1.734 33.427 31.823 -0.218 0.000 0.985 157 V HN 0.935 nan 8.190 nan 0.000 0.436 158 T N 3.511 117.871 114.554 -0.323 0.000 2.888 158 T HA 0.720 5.078 4.350 0.013 0.000 0.288 158 T C -2.063 172.375 174.700 -0.437 0.000 1.063 158 T CA -0.464 61.495 62.100 -0.235 0.000 1.010 158 T CB 1.515 70.324 68.868 -0.098 0.000 1.214 158 T HN 0.539 nan 8.240 nan 0.000 0.533 159 W N 1.622 122.906 121.300 -0.026 0.000 2.781 159 W HA 0.463 5.130 4.660 0.013 0.000 0.333 159 W C 0.088 176.599 176.519 -0.013 0.000 1.047 159 W CA -0.587 56.746 57.345 -0.021 0.000 1.236 159 W CB 0.942 30.384 29.460 -0.029 0.000 1.394 159 W HN 0.808 nan 8.180 nan 0.000 0.466 160 N N 1.665 120.498 118.700 0.222 0.000 2.727 160 N HA -0.244 4.504 4.740 0.013 0.000 0.249 160 N C 0.142 175.700 175.510 0.079 0.000 1.048 160 N CA 1.668 54.800 53.050 0.136 0.000 0.714 160 N CB -1.665 36.906 38.487 0.141 0.000 0.959 160 N HN 0.502 nan 8.380 nan 0.000 0.544 161 S N -3.004 112.722 115.700 0.042 0.000 3.587 161 S HA -0.113 4.365 4.470 0.013 0.000 0.337 161 S C 1.442 176.056 174.600 0.024 0.000 1.119 161 S CA 1.610 59.819 58.200 0.015 0.000 0.976 161 S CB -1.577 61.631 63.200 0.014 0.000 0.922 161 S HN 1.675 nan 8.310 nan 0.000 0.503 162 G N -0.670 108.158 108.800 0.047 0.000 2.217 162 G HA2 -0.363 3.604 3.960 0.013 0.000 0.246 162 G HA3 -0.363 3.604 3.960 0.013 0.000 0.246 162 G C 0.973 175.907 174.900 0.057 0.000 0.990 162 G CA 0.762 45.892 45.100 0.049 0.000 0.627 162 G HN 0.908 nan 8.290 nan 0.000 0.522 163 S N 0.014 115.750 115.700 0.060 0.000 2.372 163 S HA -0.038 4.440 4.470 0.013 0.000 0.227 163 S C 1.278 175.909 174.600 0.051 0.000 1.044 163 S CA 1.155 59.385 58.200 0.050 0.000 1.050 163 S CB -0.172 63.060 63.200 0.054 0.000 0.901 163 S HN 0.518 nan 8.310 nan 0.000 0.447 164 L N 2.678 123.949 121.223 0.081 0.000 2.385 164 L HA 0.170 4.518 4.340 0.013 0.000 0.285 164 L C 1.327 178.230 176.870 0.056 0.000 1.125 164 L CA -0.559 54.312 54.840 0.052 0.000 0.890 164 L CB 0.409 42.498 42.059 0.051 0.000 1.251 164 L HN 0.309 nan 8.230 nan 0.000 0.445 165 S N 0.592 116.301 115.700 0.015 0.000 2.324 165 S HA 0.013 4.490 4.470 0.013 0.000 0.210 165 S C 1.002 175.581 174.600 -0.035 0.000 1.027 165 S CA 0.232 58.434 58.200 0.005 0.000 0.945 165 S CB -0.064 63.134 63.200 -0.003 0.000 0.908 165 S HN 0.587 nan 8.310 nan 0.000 0.496 166 S N 0.204 115.869 115.700 -0.057 0.000 2.632 166 S HA 0.594 5.072 4.470 0.013 0.000 0.267 166 S C 1.257 175.774 174.600 -0.138 0.000 1.276 166 S CA -0.027 58.117 58.200 -0.093 0.000 0.998 166 S CB 0.445 63.602 63.200 -0.072 0.000 0.953 166 S HN 1.766 nan 8.310 nan 0.000 0.547 167 G N -0.625 108.062 108.800 -0.187 0.000 2.176 167 G HA2 -0.223 3.745 3.960 0.013 0.000 0.253 167 G HA3 -0.223 3.745 3.960 0.013 0.000 0.253 167 G C 0.019 174.727 174.900 -0.320 0.000 0.979 167 G CA 0.068 45.035 45.100 -0.222 0.000 0.641 167 G HN 1.117 nan 8.290 nan 0.000 0.530 168 V N 1.740 121.458 119.914 -0.327 0.000 2.743 168 V HA 0.656 4.783 4.120 0.013 0.000 0.301 168 V C 0.163 175.988 176.094 -0.448 0.000 1.057 168 V CA -0.621 61.516 62.300 -0.271 0.000 1.006 168 V CB 1.628 33.420 31.823 -0.051 0.000 1.024 168 V HN 0.356 nan 8.190 nan 0.000 0.473 169 H N 1.376 120.390 119.070 -0.094 0.000 3.172 169 H HA 0.332 4.896 4.556 0.013 0.000 0.322 169 H C -0.766 174.326 175.328 -0.394 0.000 1.003 169 H CA -0.383 55.469 56.048 -0.327 0.000 1.466 169 H CB 1.895 31.372 29.762 -0.474 0.000 1.673 169 H HN 0.573 nan 8.280 nan 0.000 0.512 170 T N 4.782 119.204 114.554 -0.219 0.000 2.749 170 T HA 0.350 4.708 4.350 0.013 0.000 0.287 170 T C 0.229 174.803 174.700 -0.210 0.000 0.970 170 T CA -0.408 61.639 62.100 -0.088 0.000 0.980 170 T CB 0.219 69.090 68.868 0.004 0.000 0.924 170 T HN 0.162 nan 8.240 nan 0.000 0.456 171 F N 3.481 123.500 119.950 0.114 0.000 2.377 171 F HA 0.445 4.979 4.527 0.013 0.000 0.328 171 F C -1.748 174.104 175.800 0.087 0.000 1.094 171 F CA -2.634 55.421 58.000 0.092 0.000 1.093 171 F CB 0.238 39.288 39.000 0.082 0.000 1.214 171 F HN 0.327 nan 8.300 nan 0.000 0.518 172 P HA 0.144 nan 4.420 nan 0.000 0.265 172 P C -0.692 176.726 177.300 0.197 0.000 1.193 172 P CA -0.232 62.974 63.100 0.177 0.000 0.765 172 P CB 0.399 32.186 31.700 0.145 0.000 0.823 173 A N 2.810 125.740 122.820 0.183 0.000 2.366 173 A HA 0.418 4.746 4.320 0.013 0.000 0.250 173 A C -0.138 177.575 177.584 0.214 0.000 1.099 173 A CA -0.076 52.093 52.037 0.221 0.000 0.794 173 A CB 0.248 19.384 19.000 0.226 0.000 1.056 173 A HN 0.459 nan 8.150 nan 0.000 0.499 174 V N 1.270 121.309 119.914 0.209 0.000 2.841 174 V HA 0.514 4.641 4.120 0.013 0.000 0.310 174 V C -1.119 175.015 176.094 0.068 0.000 1.090 174 V CA -0.831 61.551 62.300 0.138 0.000 0.930 174 V CB 1.847 33.719 31.823 0.082 0.000 1.014 174 V HN 0.971 nan 8.190 nan 0.000 0.425 175 L N 5.232 126.438 121.223 -0.027 0.000 2.369 175 L HA 0.444 4.792 4.340 0.013 0.000 0.279 175 L C 0.285 177.078 176.870 -0.129 0.000 1.108 175 L CA 0.860 55.571 54.840 -0.216 0.000 0.852 175 L CB 0.840 42.758 42.059 -0.235 0.000 1.169 175 L HN 0.850 nan 8.230 nan 0.000 0.452 176 Q N 3.509 123.226 119.800 -0.138 0.000 2.842 176 Q HA 0.278 4.625 4.340 0.013 0.000 0.323 176 Q C -0.377 175.572 176.000 -0.085 0.000 1.111 176 Q CA -0.177 55.581 55.803 -0.076 0.000 1.047 176 Q CB 0.209 28.927 28.738 -0.034 0.000 1.280 176 Q HN 0.853 nan 8.270 nan 0.000 0.475 177 S N 3.064 118.708 115.700 -0.093 0.000 3.625 177 S HA -0.142 4.335 4.470 0.013 0.000 0.426 177 S C -0.340 174.193 174.600 -0.111 0.000 0.884 177 S CA 0.908 59.055 58.200 -0.088 0.000 1.322 177 S CB -1.016 62.150 63.200 -0.058 0.000 0.905 177 S HN 1.014 nan 8.310 nan 0.000 0.586 178 D N -1.658 118.649 120.400 -0.154 0.000 2.911 178 D HA -0.160 4.487 4.640 0.013 0.000 0.199 178 D C -0.365 175.811 176.300 -0.206 0.000 1.041 178 D CA 1.475 55.361 54.000 -0.190 0.000 1.013 178 D CB -0.660 40.038 40.800 -0.170 0.000 1.093 178 D HN 0.481 nan 8.370 nan 0.000 0.431 179 L N 0.110 121.211 121.223 -0.204 0.000 2.422 179 L HA 0.412 4.759 4.340 0.013 0.000 0.264 179 L C 0.060 176.762 176.870 -0.281 0.000 0.984 179 L CA -0.778 53.967 54.840 -0.159 0.000 0.819 179 L CB 0.875 42.897 42.059 -0.062 0.000 1.330 179 L HN -0.166 nan 8.230 nan 0.000 0.410 180 Y N 0.657 120.779 120.300 -0.296 0.000 2.304 180 Y HA 0.534 5.092 4.550 0.013 0.000 0.327 180 Y C 0.792 176.439 175.900 -0.422 0.000 1.209 180 Y CA 0.132 57.941 58.100 -0.485 0.000 1.299 180 Y CB 1.391 39.305 38.460 -0.910 0.000 1.249 180 Y HN 0.469 nan 8.280 nan 0.000 0.519 181 T N 4.762 119.335 114.554 0.033 0.000 2.916 181 T HA 0.646 5.003 4.350 0.013 0.000 0.298 181 T C -1.379 173.467 174.700 0.242 0.000 1.031 181 T CA -0.750 61.450 62.100 0.168 0.000 0.993 181 T CB 1.329 70.265 68.868 0.112 0.000 1.045 181 T HN 0.600 nan 8.240 nan 0.000 0.454 182 L N 1.853 123.255 121.223 0.299 0.000 2.469 182 L HA 0.895 5.243 4.340 0.013 0.000 0.256 182 L C -1.288 175.711 176.870 0.216 0.000 1.006 182 L CA -0.550 54.450 54.840 0.266 0.000 0.832 182 L CB 2.163 44.411 42.059 0.316 0.000 1.421 182 L HN 0.831 nan 8.230 nan 0.000 0.410 183 S N 1.053 116.900 115.700 0.246 0.000 2.564 183 S HA 0.793 5.270 4.470 0.013 0.000 0.274 183 S C -1.082 173.765 174.600 0.412 0.000 1.124 183 S CA -0.616 57.739 58.200 0.258 0.000 0.869 183 S CB 1.809 65.119 63.200 0.183 0.000 1.105 183 S HN 0.769 nan 8.310 nan 0.000 0.472 184 S N 0.788 116.716 115.700 0.380 0.000 2.541 184 S HA 0.819 5.297 4.470 0.013 0.000 0.280 184 S C -0.843 174.080 174.600 0.538 0.000 1.112 184 S CA -0.363 58.108 58.200 0.452 0.000 0.925 184 S CB 1.382 64.795 63.200 0.356 0.000 1.067 184 S HN 1.477 nan 8.310 nan 0.000 0.479 185 S N 2.272 118.238 115.700 0.443 0.000 2.566 185 S HA 0.863 5.340 4.470 0.013 0.000 0.298 185 S C -1.012 173.527 174.600 -0.102 0.000 1.083 185 S CA -0.745 57.581 58.200 0.211 0.000 0.978 185 S CB 1.594 64.934 63.200 0.235 0.000 1.073 185 S HN 0.994 nan 8.310 nan 0.000 0.491 186 V N 1.567 121.184 119.914 -0.496 0.000 2.760 186 V HA 0.697 4.825 4.120 0.013 0.000 0.309 186 V C -0.992 174.826 176.094 -0.459 0.000 1.077 186 V CA -0.133 61.721 62.300 -0.745 0.000 0.910 186 V CB 2.210 33.055 31.823 -1.631 0.000 1.008 186 V HN 1.140 nan 8.190 nan 0.000 0.424 187 T N 6.224 120.592 114.554 -0.311 0.000 2.794 187 T HA 0.720 5.078 4.350 0.013 0.000 0.280 187 T C -0.529 174.059 174.700 -0.186 0.000 0.987 187 T CA -0.286 61.695 62.100 -0.198 0.000 0.993 187 T CB 1.316 70.118 68.868 -0.109 0.000 0.939 187 T HN 1.133 nan 8.240 nan 0.000 0.449 188 V N 1.320 121.148 119.914 -0.144 0.000 3.078 188 V HA 0.789 4.917 4.120 0.013 0.000 0.311 188 V C -3.105 172.975 176.094 -0.023 0.000 1.138 188 V CA -3.323 58.926 62.300 -0.086 0.000 1.007 188 V CB 1.763 33.534 31.823 -0.086 0.000 1.045 188 V HN 0.483 nan 8.190 nan 0.000 0.432 189 P HA 0.174 nan 4.420 nan 0.000 0.269 189 P C 0.804 178.138 177.300 0.057 0.000 1.209 189 P CA 0.242 63.355 63.100 0.022 0.000 0.776 189 P CB 0.941 32.652 31.700 0.018 0.000 0.876 190 S N 1.220 116.955 115.700 0.059 0.000 2.547 190 S HA -0.087 4.390 4.470 0.013 0.000 0.235 190 S C 1.531 176.176 174.600 0.075 0.000 0.980 190 S CA 1.319 59.572 58.200 0.089 0.000 0.941 190 S CB -0.804 62.438 63.200 0.070 0.000 0.763 190 S HN 0.565 nan 8.310 nan 0.000 0.532 191 S N -1.090 114.641 115.700 0.053 0.000 2.558 191 S HA 0.073 4.551 4.470 0.013 0.000 0.217 191 S C 1.525 176.152 174.600 0.045 0.000 0.975 191 S CA 0.614 58.836 58.200 0.036 0.000 0.912 191 S CB -0.221 62.993 63.200 0.024 0.000 0.776 191 S HN 0.413 nan 8.310 nan 0.000 0.526 192 T N 0.185 114.785 114.554 0.078 0.000 2.953 192 T HA 0.196 4.553 4.350 0.013 0.000 0.247 192 T C -0.313 174.486 174.700 0.165 0.000 1.029 192 T CA 0.347 62.508 62.100 0.101 0.000 1.144 192 T CB -0.029 68.898 68.868 0.099 0.000 0.870 192 T HN 0.632 nan 8.240 nan 0.000 0.446 193 W N 2.884 124.180 121.300 -0.007 0.000 2.736 193 W HA 0.448 5.116 4.660 0.013 0.000 0.335 193 W C -2.334 174.185 176.519 0.000 0.000 1.059 193 W CA -2.273 55.071 57.345 -0.001 0.000 1.226 193 W CB 1.640 31.096 29.460 -0.007 0.000 1.416 193 W HN -0.147 nan 8.180 nan 0.000 0.505 194 P HA -0.017 nan 4.420 nan 0.000 0.257 194 P C 1.017 178.013 177.300 -0.506 0.000 1.325 194 P CA 0.686 63.049 63.100 -1.228 0.000 0.850 194 P CB 0.095 30.964 31.700 -1.385 0.000 1.324 195 S N -1.382 114.174 115.700 -0.240 0.000 2.402 195 S HA -0.061 4.417 4.470 0.013 0.000 0.229 195 S C 0.912 175.467 174.600 -0.074 0.000 1.021 195 S CA 0.679 58.805 58.200 -0.124 0.000 0.974 195 S CB -0.401 62.762 63.200 -0.061 0.000 0.800 195 S HN 0.103 nan 8.310 nan 0.000 0.484 196 E N 0.360 120.544 120.200 -0.027 0.000 2.316 196 E HA 0.425 4.783 4.350 0.013 0.000 0.258 196 E C -0.803 175.855 176.600 0.096 0.000 0.952 196 E CA -0.594 55.827 56.400 0.035 0.000 0.818 196 E CB 0.931 30.670 29.700 0.064 0.000 1.260 196 E HN 0.116 nan 8.360 nan 0.000 0.416 197 T N 0.176 114.802 114.554 0.119 0.000 2.856 197 T HA 0.409 4.767 4.350 0.013 0.000 0.292 197 T C -0.772 174.065 174.700 0.228 0.000 0.980 197 T CA -0.441 61.763 62.100 0.173 0.000 1.091 197 T CB 0.233 69.171 68.868 0.118 0.000 0.936 197 T HN 0.128 nan 8.240 nan 0.000 0.503 198 V N 5.453 125.548 119.914 0.303 0.000 2.483 198 V HA 0.531 4.659 4.120 0.013 0.000 0.297 198 V C -0.030 176.227 176.094 0.272 0.000 1.027 198 V CA -0.746 61.711 62.300 0.262 0.000 0.855 198 V CB 2.057 33.984 31.823 0.174 0.000 0.995 198 V HN 1.044 nan 8.190 nan 0.000 0.424 199 T N 3.396 118.111 114.554 0.268 0.000 2.861 199 T HA 0.405 4.763 4.350 0.013 0.000 0.287 199 T C -0.278 174.487 174.700 0.109 0.000 1.003 199 T CA -0.451 61.759 62.100 0.184 0.000 0.977 199 T CB 1.374 70.302 68.868 0.099 0.000 0.996 199 T HN 0.963 nan 8.240 nan 0.000 0.448 200 c N 2.805 121.321 118.600 -0.140 0.000 2.350 200 c HA 0.731 5.309 4.570 0.013 0.000 0.348 200 c C -0.119 173.743 174.090 -0.379 0.000 1.260 200 c CA -0.995 54.936 56.329 -0.664 0.000 1.966 200 c CB -1.002 40.841 42.510 -1.112 0.000 2.380 200 c HN 0.907 nan 8.230 nan 0.000 0.535 201 N N 2.194 120.663 118.700 -0.385 0.000 2.518 201 N HA 0.538 5.285 4.740 0.013 0.000 0.254 201 N C -1.084 174.277 175.510 -0.247 0.000 0.979 201 N CA -0.451 52.458 53.050 -0.235 0.000 0.930 201 N CB 1.794 40.185 38.487 -0.159 0.000 1.152 201 N HN 0.655 nan 8.380 nan 0.000 0.505 202 V N 1.249 121.034 119.914 -0.215 0.000 2.370 202 V HA 0.736 4.864 4.120 0.013 0.000 0.283 202 V C 0.085 176.092 176.094 -0.145 0.000 1.023 202 V CA -0.888 61.289 62.300 -0.205 0.000 0.857 202 V CB 1.088 32.774 31.823 -0.228 0.000 0.985 202 V HN 0.691 nan 8.190 nan 0.000 0.443 203 A N 3.547 126.292 122.820 -0.124 0.000 2.304 203 A HA 0.618 4.946 4.320 0.013 0.000 0.323 203 A C -0.424 177.134 177.584 -0.043 0.000 1.195 203 A CA -0.481 51.510 52.037 -0.077 0.000 0.826 203 A CB 0.466 19.421 19.000 -0.076 0.000 1.184 203 A HN 0.977 nan 8.150 nan 0.000 0.496 204 H N 4.718 123.709 119.070 -0.132 0.000 2.786 204 H HA 0.273 4.836 4.556 0.013 0.000 0.284 204 H C -2.220 173.065 175.328 -0.072 0.000 1.104 204 H CA -1.896 54.076 56.048 -0.126 0.000 1.339 204 H CB 1.613 31.300 29.762 -0.126 0.000 1.427 204 H HN 0.385 nan 8.280 nan 0.000 0.497 205 P HA -0.208 nan 4.420 nan 0.000 0.214 205 P C 1.471 178.581 177.300 -0.317 0.000 1.163 205 P CA 2.212 65.160 63.100 -0.252 0.000 0.889 205 P CB 0.160 31.744 31.700 -0.194 0.000 0.790 206 A N 0.107 122.619 122.820 -0.513 0.000 1.896 206 A HA -0.272 4.056 4.320 0.013 0.000 0.220 206 A C 2.245 179.716 177.584 -0.188 0.000 1.206 206 A CA 3.098 54.931 52.037 -0.339 0.000 0.647 206 A CB -1.775 17.020 19.000 -0.341 0.000 0.828 206 A HN 0.394 nan 8.150 nan 0.000 0.455 207 S N -1.850 113.740 115.700 -0.183 0.000 2.593 207 S HA 0.251 4.729 4.470 0.013 0.000 0.217 207 S C 0.671 175.277 174.600 0.010 0.000 0.966 207 S CA 0.783 59.009 58.200 0.044 0.000 0.914 207 S CB -0.327 63.019 63.200 0.243 0.000 0.776 207 S HN 0.871 nan 8.310 nan 0.000 0.523 208 S N 0.901 116.571 115.700 -0.049 0.000 3.581 208 S HA -0.137 4.341 4.470 0.013 0.000 0.354 208 S C 0.150 174.744 174.600 -0.009 0.000 1.059 208 S CA 1.052 59.231 58.200 -0.035 0.000 1.060 208 S CB -2.174 61.012 63.200 -0.024 0.000 0.908 208 S HN 0.780 nan 8.310 nan 0.000 0.475 209 T N 1.415 115.976 114.554 0.011 0.000 2.888 209 T HA 0.657 5.015 4.350 0.013 0.000 0.284 209 T C -0.199 174.501 174.700 0.001 0.000 1.017 209 T CA -0.605 61.508 62.100 0.021 0.000 1.022 209 T CB 1.912 70.816 68.868 0.059 0.000 1.013 209 T HN 0.295 nan 8.240 nan 0.000 0.465 210 K N 1.959 122.347 120.400 -0.019 0.000 2.565 210 K HA 0.617 4.945 4.320 0.013 0.000 0.251 210 K C -1.950 174.620 176.600 -0.050 0.000 0.956 210 K CA -0.545 55.717 56.287 -0.042 0.000 0.809 210 K CB 1.602 34.076 32.500 -0.044 0.000 1.267 210 K HN 0.372 nan 8.250 nan 0.000 0.438 211 V N 2.973 122.844 119.914 -0.073 0.000 2.604 211 V HA 0.384 4.512 4.120 0.013 0.000 0.305 211 V C -1.168 174.871 176.094 -0.091 0.000 1.043 211 V CA -0.818 61.436 62.300 -0.076 0.000 0.888 211 V CB 2.064 33.833 31.823 -0.091 0.000 0.995 211 V HN 0.760 nan 8.190 nan 0.000 0.429 212 D N 3.286 123.645 120.400 -0.067 0.000 2.344 212 D HA 0.548 5.196 4.640 0.013 0.000 0.239 212 D C -0.481 175.794 176.300 -0.042 0.000 1.064 212 D CA -0.479 53.482 54.000 -0.065 0.000 0.829 212 D CB 1.922 42.699 40.800 -0.038 0.000 1.129 212 D HN 0.390 nan 8.370 nan 0.000 0.506 213 K N 1.645 122.016 120.400 -0.049 0.000 2.450 213 K HA 0.261 4.589 4.320 0.013 0.000 0.257 213 K C -0.733 175.895 176.600 0.046 0.000 0.953 213 K CA -0.752 55.532 56.287 -0.004 0.000 0.844 213 K CB 1.041 33.529 32.500 -0.019 0.000 1.103 213 K HN 0.125 nan 8.250 nan 0.000 0.429 214 K N 5.513 125.962 120.400 0.081 0.000 2.322 214 K HA 0.203 4.530 4.320 0.013 0.000 0.283 214 K C -0.353 176.353 176.600 0.177 0.000 1.042 214 K CA -0.533 55.835 56.287 0.134 0.000 0.958 214 K CB 0.485 33.057 32.500 0.121 0.000 0.984 214 K HN 0.562 nan 8.250 nan 0.000 0.473 215 I N 5.804 126.517 120.570 0.238 0.000 2.308 215 I HA 0.112 4.290 4.170 0.013 0.000 0.293 215 I C -0.097 176.297 176.117 0.460 0.000 1.078 215 I CA -0.427 61.031 61.300 0.264 0.000 1.292 215 I CB 0.575 38.649 38.000 0.124 0.000 1.423 215 I HN 0.298 nan 8.210 nan 0.000 0.493 216 V N 9.019 129.153 119.914 0.366 0.000 2.547 216 V HA 0.419 4.546 4.120 0.013 0.000 0.299 216 V C -1.817 174.506 176.094 0.382 0.000 1.040 216 V CA -1.493 61.007 62.300 0.333 0.000 0.913 216 V CB 1.800 33.727 31.823 0.173 0.000 0.992 216 V HN 0.597 nan 8.190 nan 0.000 0.449 217 P HA 0.296 nan 4.420 nan 0.000 0.269 217 P C 0.077 177.466 177.300 0.148 0.000 1.215 217 P CA -0.126 63.123 63.100 0.247 0.000 0.780 217 P CB 0.394 32.060 31.700 -0.057 0.000 0.898 218 R N 0.000 120.586 120.500 0.143 0.000 2.786 218 R HA 0.000 4.348 4.340 0.013 0.000 0.208 218 R CA 0.000 56.154 56.100 0.091 0.000 0.921 218 R CB 0.000 30.349 30.300 0.082 0.000 0.687 218 R HN 0.000 nan 8.270 nan 0.000 0.535