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 1bvs_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIFSVRGEVL EVALDHAVIE AAGIGYRVNA TPSALATLNQ GSQARLVTAM DATA SEQUENCE VVREDSMTLY GFSDAENRDL FLALLSVSGV GPRLAMATLA VHDAAALRQA DATA SEQUENCE LADSDVASLT RVPGIGRRGA ERIVLELADK VGPVXXXXXX XXXXXXXNAV DATA SEQUENCE RGSVVEALVG LGFAAKQAEE ATDQVLDGEX XXXXXXATSS ALRAALSLLG DATA SEQUENCE KTR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.251 176.300 -0.082 0.000 1.140 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 I N 2.867 123.469 120.570 0.053 0.000 2.396 2 I HA 0.140 4.310 4.170 0.000 0.000 0.289 2 I C -0.078 176.267 176.117 0.379 0.000 1.056 2 I CA -0.163 61.195 61.300 0.096 0.000 1.365 2 I CB 1.012 39.021 38.000 0.015 0.000 1.407 2 I HN 0.382 nan 8.210 nan 0.000 0.509 3 F N 3.325 123.259 119.950 -0.026 0.000 2.515 3 F HA 0.087 4.614 4.527 -0.000 0.000 0.267 3 F C 1.801 177.596 175.800 -0.008 0.000 0.923 3 F CA 0.127 58.126 58.000 -0.001 0.000 1.107 3 F CB -0.731 38.270 39.000 0.002 0.000 1.175 3 F HN 0.433 nan 8.300 nan 0.000 0.742 4 S N -0.197 115.616 115.700 0.188 0.000 2.602 4 S HA 0.420 4.890 4.470 0.000 0.000 0.257 4 S C -0.225 174.376 174.600 0.001 0.000 1.250 4 S CA 0.162 58.402 58.200 0.067 0.000 0.986 4 S CB 1.224 64.459 63.200 0.059 0.000 1.040 4 S HN 0.075 nan 8.310 nan 0.000 0.562 5 V N 0.953 120.848 119.914 -0.032 0.000 5.714 5 V HA 0.235 4.355 4.120 0.000 0.000 0.625 5 V C 0.128 176.198 176.094 -0.040 0.000 1.821 5 V CA -0.535 61.712 62.300 -0.089 0.000 3.295 5 V CB -0.384 31.338 31.823 -0.169 0.000 0.189 5 V HN 0.873 nan 8.190 nan 0.000 0.541 6 R N 0.822 121.314 120.500 -0.014 0.000 2.811 6 R HA 0.503 4.843 4.340 0.000 0.000 0.265 6 R C 0.804 177.112 176.300 0.014 0.000 1.026 6 R CA 1.603 57.704 56.100 0.002 0.000 1.142 6 R CB 0.866 31.170 30.300 0.007 0.000 1.027 6 R HN 0.780 nan 8.270 nan 0.000 0.465 7 G N 0.838 109.649 108.800 0.018 0.000 2.368 7 G HA2 -0.015 3.945 3.960 0.000 0.000 0.269 7 G HA3 -0.015 3.945 3.960 0.000 0.000 0.269 7 G C -1.761 173.151 174.900 0.019 0.000 1.291 7 G CA -0.562 44.556 45.100 0.030 0.000 0.903 7 G HN 0.608 nan 8.290 nan 0.000 0.483 8 E N 0.030 120.242 120.200 0.021 0.000 2.145 8 E HA 0.548 4.898 4.350 0.000 0.000 0.270 8 E C -0.376 176.225 176.600 0.002 0.000 0.906 8 E CA -0.741 55.664 56.400 0.008 0.000 0.761 8 E CB 1.788 31.492 29.700 0.006 0.000 1.116 8 E HN 0.378 nan 8.360 nan 0.000 0.408 9 V N 6.507 126.416 119.914 -0.009 0.000 2.475 9 V HA -0.100 4.020 4.120 0.000 0.000 0.292 9 V C 1.233 177.312 176.094 -0.025 0.000 1.003 9 V CA 0.691 62.977 62.300 -0.022 0.000 1.120 9 V CB 0.168 31.971 31.823 -0.032 0.000 0.937 9 V HN 0.858 nan 8.190 nan 0.000 0.476 10 L N 3.332 124.537 121.223 -0.030 0.000 2.463 10 L HA 0.347 4.687 4.340 0.000 0.000 0.219 10 L C 0.634 177.479 176.870 -0.042 0.000 1.088 10 L CA 0.574 55.396 54.840 -0.029 0.000 0.849 10 L CB 0.195 42.240 42.059 -0.023 0.000 1.012 10 L HN 0.610 nan 8.230 nan 0.000 0.468 11 E N -0.329 119.828 120.200 -0.071 0.000 2.390 11 E HA 0.474 4.824 4.350 0.000 0.000 0.280 11 E C -1.473 175.038 176.600 -0.148 0.000 0.992 11 E CA -0.322 56.023 56.400 -0.092 0.000 0.790 11 E CB 3.420 33.063 29.700 -0.094 0.000 1.248 11 E HN -0.337 nan 8.360 nan 0.000 0.447 12 V N 0.498 120.336 119.914 -0.127 0.000 2.532 12 V HA 0.723 4.843 4.120 0.000 0.000 0.294 12 V C -0.108 175.933 176.094 -0.088 0.000 1.036 12 V CA -0.670 61.547 62.300 -0.138 0.000 0.876 12 V CB 1.259 33.033 31.823 -0.081 0.000 1.012 12 V HN 0.836 nan 8.190 nan 0.000 0.432 13 A N 3.646 126.411 122.820 -0.093 0.000 2.624 13 A HA 0.908 5.229 4.320 0.000 0.000 0.267 13 A C 0.510 178.128 177.584 0.056 0.000 1.282 13 A CA -0.425 51.652 52.037 0.067 0.000 0.934 13 A CB 0.608 19.794 19.000 0.310 0.000 1.510 13 A HN 0.586 nan 8.150 nan 0.000 0.477 14 L N 0.280 121.552 121.223 0.081 0.000 2.209 14 L HA 0.067 4.407 4.340 0.000 0.000 0.207 14 L C 1.096 177.997 176.870 0.052 0.000 1.094 14 L CA 1.948 56.814 54.840 0.043 0.000 0.790 14 L CB -0.682 41.395 42.059 0.030 0.000 0.932 14 L HN 0.823 nan 8.230 nan 0.000 0.447 15 D N -1.363 119.102 120.400 0.108 0.000 2.643 15 D HA 0.127 4.767 4.640 0.000 0.000 0.244 15 D C 0.064 176.474 176.300 0.183 0.000 1.257 15 D CA -0.225 53.829 54.000 0.089 0.000 0.831 15 D CB -0.330 40.495 40.800 0.042 0.000 1.043 15 D HN 0.608 nan 8.370 nan 0.000 0.488 16 H N -3.578 115.471 119.070 -0.035 0.000 2.884 16 H HA 0.580 5.136 4.556 0.000 0.000 0.251 16 H C -2.093 173.217 175.328 -0.031 0.000 1.419 16 H CA -0.837 55.190 56.048 -0.034 0.000 1.201 16 H CB 0.356 30.110 29.762 -0.013 0.000 1.795 16 H HN 0.129 nan 8.280 nan 0.000 0.438 17 A N 0.350 122.967 122.820 -0.337 0.000 2.534 17 A HA 0.782 5.102 4.320 0.000 0.000 0.300 17 A C -1.206 176.238 177.584 -0.233 0.000 1.223 17 A CA -0.292 51.519 52.037 -0.377 0.000 0.666 17 A CB 1.384 20.273 19.000 -0.185 0.000 1.316 17 A HN 1.637 nan 8.150 nan 0.000 0.468 18 V N -0.979 118.851 119.914 -0.140 0.000 2.610 18 V HA 0.601 4.721 4.120 0.000 0.000 0.288 18 V C -1.267 174.825 176.094 -0.002 0.000 1.055 18 V CA -0.685 61.590 62.300 -0.042 0.000 0.902 18 V CB 0.885 32.681 31.823 -0.045 0.000 1.030 18 V HN 0.678 nan 8.190 nan 0.000 0.448 19 I N 3.265 123.867 120.570 0.055 0.000 2.353 19 I HA 0.557 4.727 4.170 0.000 0.000 0.293 19 I C 0.391 176.587 176.117 0.132 0.000 0.992 19 I CA -0.523 60.818 61.300 0.069 0.000 1.268 19 I CB 1.517 39.556 38.000 0.065 0.000 1.387 19 I HN 1.062 nan 8.210 nan 0.000 0.478 20 E N 5.397 125.644 120.200 0.078 0.000 2.055 20 E HA 0.654 5.004 4.350 0.000 0.000 0.274 20 E C -1.185 175.472 176.600 0.094 0.000 0.949 20 E CA -0.658 55.783 56.400 0.068 0.000 0.775 20 E CB 1.165 30.873 29.700 0.013 0.000 1.097 20 E HN 0.738 nan 8.360 nan 0.000 0.404 21 A N 3.748 126.672 122.820 0.174 0.000 2.330 21 A HA 0.672 4.992 4.320 0.000 0.000 0.327 21 A C 0.458 178.121 177.584 0.131 0.000 1.155 21 A CA -0.243 51.884 52.037 0.151 0.000 0.803 21 A CB 1.022 20.133 19.000 0.186 0.000 1.208 21 A HN 1.481 nan 8.150 nan 0.000 0.477 22 A N 1.202 124.069 122.820 0.078 0.000 2.466 22 A HA 0.210 4.530 4.320 0.000 0.000 0.295 22 A C 2.044 179.647 177.584 0.032 0.000 1.465 22 A CA 1.706 53.776 52.037 0.054 0.000 0.744 22 A CB -1.666 17.375 19.000 0.069 0.000 1.098 22 A HN 3.111 nan 8.150 nan 0.000 0.402 23 G N -1.788 107.021 108.800 0.016 0.000 2.494 23 G HA2 -0.320 3.640 3.960 0.000 0.000 0.252 23 G HA3 -0.320 3.640 3.960 0.000 0.000 0.252 23 G C 0.365 175.239 174.900 -0.043 0.000 1.025 23 G CA 0.998 46.093 45.100 -0.010 0.000 0.638 23 G HN 1.547 nan 8.290 nan 0.000 0.544 24 I N 2.342 122.875 120.570 -0.062 0.000 2.352 24 I HA 0.526 4.696 4.170 0.000 0.000 0.290 24 I C 1.088 177.046 176.117 -0.265 0.000 1.036 24 I CA 0.569 61.744 61.300 -0.207 0.000 1.336 24 I CB 1.422 39.231 38.000 -0.317 0.000 1.407 24 I HN 0.197 nan 8.210 nan 0.000 0.497 25 G N 6.364 115.013 108.800 -0.251 0.000 2.329 25 G HA2 0.386 4.346 3.960 0.000 0.000 0.309 25 G HA3 0.386 4.346 3.960 0.000 0.000 0.309 25 G C -1.051 173.709 174.900 -0.233 0.000 1.110 25 G CA -0.240 44.771 45.100 -0.148 0.000 0.923 25 G HN 0.358 nan 8.290 nan 0.000 0.430 26 Y N 1.233 121.525 120.300 -0.014 0.000 2.308 26 Y HA 0.360 4.910 4.550 -0.000 0.000 0.329 26 Y C 1.180 177.070 175.900 -0.018 0.000 1.111 26 Y CA -0.724 57.367 58.100 -0.015 0.000 1.179 26 Y CB 1.473 39.924 38.460 -0.015 0.000 1.201 26 Y HN 0.392 nan 8.280 nan 0.000 0.483 27 R N 3.494 124.078 120.500 0.140 0.000 3.956 27 R HA 0.243 4.583 4.340 0.000 0.000 0.237 27 R C -1.229 175.124 176.300 0.089 0.000 1.552 27 R CA -0.230 55.934 56.100 0.107 0.000 1.529 27 R CB -0.165 30.200 30.300 0.109 0.000 1.376 27 R HN 0.588 nan 8.270 nan 0.000 0.733 28 V N 5.067 125.017 119.914 0.060 0.000 2.488 28 V HA 0.135 4.255 4.120 0.000 0.000 0.277 28 V C -0.543 175.557 176.094 0.011 0.000 1.046 28 V CA -0.665 61.634 62.300 -0.001 0.000 0.986 28 V CB 0.988 32.792 31.823 -0.031 0.000 0.989 28 V HN 0.726 nan 8.190 nan 0.000 0.475 29 N N 6.752 125.473 118.700 0.035 0.000 2.492 29 N HA 0.838 5.578 4.740 0.000 0.000 0.289 29 N C -0.371 175.129 175.510 -0.016 0.000 1.133 29 N CA -0.060 53.050 53.050 0.100 0.000 0.961 29 N CB 2.032 40.621 38.487 0.170 0.000 1.186 29 N HN 0.804 nan 8.380 nan 0.000 0.493 30 A N 0.176 122.942 122.820 -0.090 0.000 4.208 30 A HA 0.787 5.107 4.320 0.000 0.000 0.243 30 A C -1.021 176.425 177.584 -0.230 0.000 0.946 30 A CA -0.242 51.622 52.037 -0.289 0.000 0.652 30 A CB 0.189 18.971 19.000 -0.363 0.000 1.617 30 A HN 0.920 nan 8.150 nan 0.000 0.824 31 T N -1.562 112.835 114.554 -0.262 0.000 2.812 31 T HA 0.576 4.926 4.350 0.000 0.000 0.282 31 T C -2.269 172.377 174.700 -0.091 0.000 0.990 31 T CA -1.638 60.373 62.100 -0.148 0.000 0.960 31 T CB 1.689 70.476 68.868 -0.134 0.000 0.948 31 T HN 0.204 nan 8.240 nan 0.000 0.438 32 P HA -0.354 nan 4.420 nan 0.000 0.227 32 P C 1.938 179.221 177.300 -0.029 0.000 1.141 32 P CA 2.484 65.566 63.100 -0.030 0.000 0.964 32 P CB -0.281 31.411 31.700 -0.013 0.000 0.784 33 S N -0.154 115.534 115.700 -0.020 0.000 2.390 33 S HA -0.321 4.149 4.470 0.000 0.000 0.234 33 S C 2.104 176.691 174.600 -0.022 0.000 1.063 33 S CA 2.077 60.271 58.200 -0.009 0.000 1.108 33 S CB -1.691 61.513 63.200 0.007 0.000 0.975 33 S HN 0.318 nan 8.310 nan 0.000 0.442 34 A N 1.716 124.508 122.820 -0.047 0.000 1.872 34 A HA 0.225 4.545 4.320 0.000 0.000 0.214 34 A C 2.222 179.773 177.584 -0.055 0.000 1.187 34 A CA 1.298 53.300 52.037 -0.057 0.000 0.614 34 A CB -0.823 18.113 19.000 -0.107 0.000 0.826 34 A HN 0.429 nan 8.150 nan 0.000 0.442 35 L N 0.158 121.343 121.223 -0.063 0.000 2.349 35 L HA -0.161 4.179 4.340 0.000 0.000 0.220 35 L C 2.787 179.635 176.870 -0.036 0.000 1.130 35 L CA 1.083 55.891 54.840 -0.054 0.000 0.791 35 L CB -0.943 41.086 42.059 -0.050 0.000 0.918 35 L HN 0.399 nan 8.230 nan 0.000 0.444 36 A N 0.387 123.190 122.820 -0.028 0.000 1.882 36 A HA -0.362 3.958 4.320 0.000 0.000 0.220 36 A C 2.422 179.996 177.584 -0.017 0.000 1.253 36 A CA 3.074 55.100 52.037 -0.018 0.000 0.664 36 A CB -1.338 17.654 19.000 -0.013 0.000 0.838 36 A HN 0.522 nan 8.150 nan 0.000 0.460 37 T N -3.544 111.000 114.554 -0.018 0.000 3.107 37 T HA 0.405 4.755 4.350 0.000 0.000 0.249 37 T C 0.400 175.088 174.700 -0.019 0.000 1.096 37 T CA -0.161 61.930 62.100 -0.015 0.000 1.012 37 T CB -0.317 68.544 68.868 -0.012 0.000 0.977 37 T HN 0.044 nan 8.240 nan 0.000 0.527 38 L N 2.756 123.963 121.223 -0.026 0.000 2.456 38 L HA 0.510 4.850 4.340 0.000 0.000 0.272 38 L C 0.587 177.440 176.870 -0.029 0.000 1.189 38 L CA 0.586 55.408 54.840 -0.031 0.000 0.846 38 L CB -0.371 41.662 42.059 -0.044 0.000 1.111 38 L HN 0.584 nan 8.230 nan 0.000 0.475 39 N N 2.198 120.883 118.700 -0.026 0.000 2.324 39 N HA 0.428 5.168 4.740 0.000 0.000 0.285 39 N C -0.579 174.916 175.510 -0.025 0.000 1.076 39 N CA -0.747 52.289 53.050 -0.024 0.000 0.864 39 N CB 1.071 39.548 38.487 -0.017 0.000 1.632 39 N HN 0.669 nan 8.380 nan 0.000 0.478 40 Q N 0.090 119.874 119.800 -0.026 0.000 2.369 40 Q HA 0.398 4.738 4.340 0.000 0.000 0.295 40 Q C 1.264 177.253 176.000 -0.018 0.000 1.075 40 Q CA 1.813 57.601 55.803 -0.026 0.000 0.941 40 Q CB 0.171 28.895 28.738 -0.023 0.000 1.260 40 Q HN 1.879 nan 8.270 nan 0.000 0.417 41 G N 2.387 111.177 108.800 -0.017 0.000 2.338 41 G HA2 -0.232 3.728 3.960 0.000 0.000 0.296 41 G HA3 -0.232 3.728 3.960 0.000 0.000 0.296 41 G C -0.757 174.137 174.900 -0.010 0.000 1.040 41 G CA 0.419 45.512 45.100 -0.011 0.000 1.004 41 G HN 0.534 nan 8.290 nan 0.000 0.509 42 S N -0.496 115.198 115.700 -0.010 0.000 2.536 42 S HA 0.524 4.994 4.470 0.000 0.000 0.271 42 S C -0.661 173.935 174.600 -0.006 0.000 1.134 42 S CA -0.999 57.196 58.200 -0.008 0.000 0.897 42 S CB 1.987 65.180 63.200 -0.011 0.000 1.094 42 S HN 0.322 nan 8.310 nan 0.000 0.473 43 Q N 1.376 121.174 119.800 -0.003 0.000 2.286 43 Q HA 0.601 4.941 4.340 0.000 0.000 0.267 43 Q C -0.365 175.634 176.000 -0.002 0.000 1.028 43 Q CA 0.141 55.944 55.803 -0.000 0.000 0.901 43 Q CB 1.219 29.958 28.738 0.002 0.000 1.183 43 Q HN 0.850 nan 8.270 nan 0.000 0.392 44 A N 3.510 126.329 122.820 -0.002 0.000 2.549 44 A HA 0.709 5.029 4.320 0.000 0.000 0.297 44 A C -0.918 176.664 177.584 -0.004 0.000 1.061 44 A CA -0.821 51.212 52.037 -0.006 0.000 0.690 44 A CB 1.623 20.615 19.000 -0.013 0.000 1.287 44 A HN 0.697 nan 8.150 nan 0.000 0.402 45 R N 0.801 121.299 120.500 -0.004 0.000 2.589 45 R HA 0.774 5.114 4.340 0.000 0.000 0.293 45 R C -1.967 174.329 176.300 -0.006 0.000 0.963 45 R CA -0.517 55.582 56.100 -0.002 0.000 0.905 45 R CB 1.245 31.548 30.300 0.005 0.000 1.144 45 R HN 0.523 nan 8.270 nan 0.000 0.459 46 L N 5.318 126.535 121.223 -0.010 0.000 2.454 46 L HA 0.332 4.672 4.340 0.000 0.000 0.258 46 L C -1.062 175.812 176.870 0.006 0.000 1.025 46 L CA -0.625 54.208 54.840 -0.012 0.000 0.901 46 L CB 1.767 43.806 42.059 -0.034 0.000 1.210 46 L HN 0.564 nan 8.230 nan 0.000 0.457 47 V N 3.402 123.328 119.914 0.020 0.000 2.644 47 V HA 0.128 4.248 4.120 0.000 0.000 0.303 47 V C 0.939 177.073 176.094 0.066 0.000 1.058 47 V CA 1.223 63.533 62.300 0.016 0.000 1.228 47 V CB -0.299 31.529 31.823 0.008 0.000 0.861 47 V HN 0.923 nan 8.190 nan 0.000 0.484 48 T N 2.290 116.859 114.554 0.026 0.000 2.778 48 T HA 0.883 5.233 4.350 0.000 0.000 0.293 48 T C -0.722 173.993 174.700 0.025 0.000 1.144 48 T CA -0.375 61.795 62.100 0.117 0.000 1.010 48 T CB 2.365 71.273 68.868 0.067 0.000 1.325 48 T HN 1.318 nan 8.240 nan 0.000 0.515 49 A N 1.474 124.395 122.820 0.168 0.000 2.437 49 A HA 0.673 4.993 4.320 0.000 0.000 0.293 49 A C -0.499 177.235 177.584 0.251 0.000 1.038 49 A CA -0.888 51.271 52.037 0.204 0.000 0.708 49 A CB 1.252 20.380 19.000 0.214 0.000 1.251 49 A HN 1.313 nan 8.150 nan 0.000 0.409 50 M N 3.061 122.789 119.600 0.214 0.000 2.318 50 M HA 0.802 5.282 4.480 0.000 0.000 0.347 50 M C -1.778 174.627 176.300 0.175 0.000 1.175 50 M CA -0.330 55.045 55.300 0.125 0.000 1.075 50 M CB 1.546 34.197 32.600 0.084 0.000 1.614 50 M HN 0.325 nan 8.290 nan 0.000 0.456 51 V N 5.466 125.462 119.914 0.137 0.000 2.487 51 V HA 0.614 4.734 4.120 0.000 0.000 0.298 51 V C -0.480 175.675 176.094 0.103 0.000 1.028 51 V CA -0.665 61.746 62.300 0.185 0.000 0.860 51 V CB 1.891 33.914 31.823 0.333 0.000 0.991 51 V HN 0.831 nan 8.190 nan 0.000 0.427 52 V N 3.705 123.674 119.914 0.091 0.000 2.769 52 V HA 0.931 5.051 4.120 0.000 0.000 0.312 52 V C -0.390 175.740 176.094 0.059 0.000 1.058 52 V CA -0.756 61.581 62.300 0.062 0.000 0.952 52 V CB 1.907 33.761 31.823 0.052 0.000 1.019 52 V HN 0.903 nan 8.190 nan 0.000 0.445 53 R N 0.232 120.760 120.500 0.047 0.000 2.765 53 R HA 0.273 4.613 4.340 0.000 0.000 0.277 53 R C 0.741 177.060 176.300 0.032 0.000 1.028 53 R CA -0.362 55.763 56.100 0.042 0.000 0.860 53 R CB 1.087 31.417 30.300 0.051 0.000 1.270 53 R HN 0.892 nan 8.270 nan 0.000 0.484 54 E N 1.484 121.700 120.200 0.028 0.000 2.154 54 E HA -0.312 4.038 4.350 0.000 0.000 0.240 54 E C 0.310 176.923 176.600 0.021 0.000 1.059 54 E CA 2.661 59.074 56.400 0.022 0.000 0.954 54 E CB -0.085 29.627 29.700 0.020 0.000 0.842 54 E HN 0.758 nan 8.360 nan 0.000 0.508 55 D N -0.043 120.370 120.400 0.022 0.000 2.325 55 D HA 0.012 4.652 4.640 0.000 0.000 0.225 55 D C -0.119 176.194 176.300 0.021 0.000 1.096 55 D CA 0.363 54.375 54.000 0.019 0.000 0.844 55 D CB -0.069 40.742 40.800 0.018 0.000 0.925 55 D HN 0.108 nan 8.370 nan 0.000 0.513 56 S N -0.947 114.768 115.700 0.025 0.000 2.547 56 S HA 0.608 5.078 4.470 0.000 0.000 0.270 56 S C -0.888 173.726 174.600 0.023 0.000 1.150 56 S CA -1.109 57.105 58.200 0.023 0.000 0.850 56 S CB 2.056 65.275 63.200 0.032 0.000 1.118 56 S HN 0.128 nan 8.310 nan 0.000 0.461 57 M N 2.232 121.838 119.600 0.010 0.000 2.098 57 M HA 0.467 4.947 4.480 0.000 0.000 0.265 57 M C -1.717 174.567 176.300 -0.028 0.000 0.940 57 M CA 0.232 55.536 55.300 0.008 0.000 1.007 57 M CB 1.465 34.077 32.600 0.020 0.000 1.823 57 M HN 0.842 nan 8.290 nan 0.000 0.453 58 T N 4.401 118.907 114.554 -0.079 0.000 2.885 58 T HA 0.650 5.000 4.350 0.000 0.000 0.285 58 T C -0.869 173.620 174.700 -0.350 0.000 1.019 58 T CA -0.620 61.332 62.100 -0.247 0.000 1.010 58 T CB 1.766 70.381 68.868 -0.420 0.000 1.022 58 T HN 0.572 nan 8.240 nan 0.000 0.466 59 L N 2.553 123.546 121.223 -0.384 0.000 2.334 59 L HA 0.615 4.955 4.340 0.000 0.000 0.276 59 L C -1.434 175.183 176.870 -0.421 0.000 1.014 59 L CA -0.956 53.722 54.840 -0.269 0.000 0.815 59 L CB 1.317 43.317 42.059 -0.098 0.000 1.268 59 L HN 0.659 nan 8.230 nan 0.000 0.428 60 Y N 0.845 121.135 120.300 -0.018 0.000 2.354 60 Y HA 0.517 5.067 4.550 -0.000 0.000 0.330 60 Y C 0.564 176.297 175.900 -0.278 0.000 1.011 60 Y CA -0.821 57.163 58.100 -0.193 0.000 1.099 60 Y CB 1.996 40.282 38.460 -0.289 0.000 1.179 60 Y HN 0.540 nan 8.280 nan 0.000 0.442 61 G N 1.754 110.311 108.800 -0.404 0.000 2.547 61 G HA2 0.674 4.634 3.960 0.000 0.000 0.291 61 G HA3 0.674 4.634 3.960 0.000 0.000 0.291 61 G C -1.582 172.579 174.900 -1.232 0.000 1.211 61 G CA -0.351 44.471 45.100 -0.463 0.000 0.950 61 G HN 0.361 nan 8.290 nan 0.000 0.504 62 F N -1.906 117.981 119.950 -0.106 0.000 2.672 62 F HA 0.250 4.777 4.527 -0.000 0.000 0.311 62 F C 1.118 176.877 175.800 -0.069 0.000 1.113 62 F CA -0.816 57.126 58.000 -0.098 0.000 0.996 62 F CB 1.766 40.695 39.000 -0.119 0.000 1.286 62 F HN 0.415 nan 8.300 nan 0.000 0.441 63 S N 0.018 115.771 115.700 0.089 0.000 2.462 63 S HA -0.062 4.408 4.470 0.000 0.000 0.243 63 S C -0.129 174.503 174.600 0.054 0.000 1.003 63 S CA 1.624 59.852 58.200 0.046 0.000 0.970 63 S CB -0.868 62.354 63.200 0.037 0.000 0.762 63 S HN 0.789 nan 8.310 nan 0.000 0.510 64 D N -2.014 118.435 120.400 0.082 0.000 2.769 64 D HA 0.574 5.214 4.640 0.000 0.000 0.309 64 D C 0.401 176.703 176.300 0.004 0.000 1.315 64 D CA -0.175 53.847 54.000 0.036 0.000 0.780 64 D CB 0.438 41.252 40.800 0.023 0.000 1.312 64 D HN -0.069 nan 8.370 nan 0.000 0.437 65 A N 0.388 123.190 122.820 -0.030 0.000 1.830 65 A HA -0.169 4.151 4.320 0.000 0.000 0.214 65 A C 1.767 179.295 177.584 -0.094 0.000 1.218 65 A CA 2.596 54.582 52.037 -0.085 0.000 0.628 65 A CB -1.478 17.493 19.000 -0.049 0.000 0.860 65 A HN 0.836 nan 8.150 nan 0.000 0.454 66 E N -0.584 119.585 120.200 -0.052 0.000 2.446 66 E HA -0.368 3.982 4.350 0.000 0.000 0.248 66 E C 1.947 178.506 176.600 -0.068 0.000 1.081 66 E CA 2.271 58.644 56.400 -0.045 0.000 1.143 66 E CB -0.387 29.303 29.700 -0.016 0.000 1.012 66 E HN 0.672 nan 8.360 nan 0.000 0.487 67 N N -0.102 118.570 118.700 -0.047 0.000 2.000 67 N HA -0.235 4.505 4.740 0.000 0.000 0.198 67 N C 1.978 177.336 175.510 -0.255 0.000 1.057 67 N CA 1.309 54.327 53.050 -0.052 0.000 0.858 67 N CB -0.518 38.014 38.487 0.076 0.000 1.057 67 N HN 0.187 nan 8.380 nan 0.000 0.423 68 R N 1.365 121.593 120.500 -0.453 0.000 2.191 68 R HA -0.236 4.104 4.340 0.000 0.000 0.248 68 R C 1.285 177.301 176.300 -0.473 0.000 1.127 68 R CA 2.256 57.827 56.100 -0.881 0.000 0.943 68 R CB -0.803 29.140 30.300 -0.596 0.000 0.891 68 R HN 0.239 nan 8.270 nan 0.000 0.439 69 D N 0.125 120.358 120.400 -0.279 0.000 2.127 69 D HA -0.204 4.436 4.640 0.000 0.000 0.190 69 D C 1.982 178.207 176.300 -0.124 0.000 1.000 69 D CA 1.587 55.492 54.000 -0.158 0.000 0.839 69 D CB -0.369 40.373 40.800 -0.096 0.000 0.955 69 D HN 0.145 nan 8.370 nan 0.000 0.446 70 L N -0.119 121.040 121.223 -0.107 0.000 2.042 70 L HA -0.119 4.221 4.340 0.000 0.000 0.210 70 L C 2.218 179.042 176.870 -0.075 0.000 1.076 70 L CA 1.195 55.993 54.840 -0.070 0.000 0.749 70 L CB -1.401 40.639 42.059 -0.031 0.000 0.893 70 L HN 0.099 nan 8.230 nan 0.000 0.432 71 F N -0.408 119.376 119.950 -0.277 0.000 2.120 71 F HA -0.274 4.253 4.527 0.000 0.000 0.300 71 F C 2.168 177.862 175.800 -0.176 0.000 1.095 71 F CA 1.391 59.244 58.000 -0.244 0.000 1.249 71 F CB -0.267 38.446 39.000 -0.479 0.000 0.995 71 F HN -0.001 nan 8.300 nan 0.000 0.480 72 L N 1.007 122.129 121.223 -0.168 0.000 1.943 72 L HA -0.153 4.187 4.340 0.000 0.000 0.215 72 L C 2.890 179.611 176.870 -0.249 0.000 1.074 72 L CA 2.076 56.788 54.840 -0.213 0.000 0.759 72 L CB -2.011 40.014 42.059 -0.056 0.000 0.888 72 L HN 0.306 nan 8.230 nan 0.000 0.433 73 A N -0.388 122.342 122.820 -0.149 0.000 1.900 73 A HA -0.346 3.974 4.320 0.000 0.000 0.225 73 A C 2.328 179.822 177.584 -0.149 0.000 1.414 73 A CA 2.849 54.818 52.037 -0.114 0.000 0.702 73 A CB -1.335 17.617 19.000 -0.080 0.000 0.845 73 A HN 0.429 nan 8.150 nan 0.000 0.478 74 L N -1.022 120.089 121.223 -0.187 0.000 1.978 74 L HA -0.257 4.083 4.340 0.000 0.000 0.218 74 L C 2.619 179.352 176.870 -0.229 0.000 1.075 74 L CA 1.923 56.648 54.840 -0.192 0.000 0.767 74 L CB -0.638 41.298 42.059 -0.204 0.000 0.890 74 L HN 0.481 nan 8.230 nan 0.000 0.434 75 L N -0.246 120.754 121.223 -0.372 0.000 2.103 75 L HA -0.349 3.991 4.340 0.000 0.000 0.215 75 L C 2.787 179.559 176.870 -0.164 0.000 1.080 75 L CA 1.786 56.445 54.840 -0.302 0.000 0.764 75 L CB -0.609 41.226 42.059 -0.374 0.000 0.890 75 L HN 0.555 nan 8.230 nan 0.000 0.435 76 S N -0.954 114.661 115.700 -0.141 0.000 2.488 76 S HA -0.097 4.373 4.470 0.000 0.000 0.246 76 S C 0.854 175.414 174.600 -0.066 0.000 0.992 76 S CA 0.439 58.589 58.200 -0.084 0.000 0.963 76 S CB -0.509 62.648 63.200 -0.071 0.000 0.754 76 S HN 0.160 nan 8.310 nan 0.000 0.519 77 V N 0.922 120.791 119.914 -0.075 0.000 3.170 77 V HA 0.440 4.560 4.120 0.000 0.000 0.309 77 V C 0.715 176.781 176.094 -0.047 0.000 1.071 77 V CA -0.728 61.539 62.300 -0.054 0.000 1.063 77 V CB 1.464 33.254 31.823 -0.055 0.000 1.123 77 V HN 0.305 nan 8.190 nan 0.000 0.464 78 S N 0.496 116.175 115.700 -0.034 0.000 2.586 78 S HA 0.549 5.019 4.470 0.000 0.000 0.274 78 S C 1.066 175.650 174.600 -0.027 0.000 1.281 78 S CA 0.554 58.738 58.200 -0.026 0.000 1.035 78 S CB 0.827 64.016 63.200 -0.018 0.000 0.962 78 S HN 1.535 nan 8.310 nan 0.000 0.512 79 G N 1.833 110.619 108.800 -0.023 0.000 2.347 79 G HA2 -0.242 3.718 3.960 0.000 0.000 0.247 79 G HA3 -0.242 3.718 3.960 0.000 0.000 0.247 79 G C 0.321 175.204 174.900 -0.030 0.000 1.037 79 G CA 0.234 45.321 45.100 -0.022 0.000 0.622 79 G HN 1.094 nan 8.290 nan 0.000 0.521 80 V N 2.658 122.546 119.914 -0.043 0.000 2.405 80 V HA 0.658 4.778 4.120 0.000 0.000 0.264 80 V C 1.027 177.080 176.094 -0.068 0.000 1.048 80 V CA 0.670 62.933 62.300 -0.061 0.000 0.966 80 V CB 0.539 32.311 31.823 -0.086 0.000 1.015 80 V HN 1.066 nan 8.190 nan 0.000 0.477 81 G N 7.011 115.781 108.800 -0.050 0.000 2.488 81 G HA2 0.536 4.496 3.960 0.000 0.000 0.318 81 G HA3 0.536 4.496 3.960 0.000 0.000 0.318 81 G C -1.777 173.091 174.900 -0.053 0.000 1.188 81 G CA -0.851 44.229 45.100 -0.034 0.000 0.944 81 G HN 0.528 nan 8.290 nan 0.000 0.495 82 P HA -0.184 nan 4.420 nan 0.000 0.213 82 P C 1.695 178.993 177.300 -0.004 0.000 1.170 82 P CA 0.949 64.050 63.100 0.002 0.000 0.898 82 P CB 0.148 31.948 31.700 0.167 0.000 0.787 83 R N -0.778 119.725 120.500 0.005 0.000 2.179 83 R HA -0.195 4.145 4.340 0.000 0.000 0.238 83 R C 2.409 178.708 176.300 -0.001 0.000 1.119 83 R CA 1.548 57.648 56.100 -0.000 0.000 0.915 83 R CB -1.604 28.712 30.300 0.026 0.000 0.870 83 R HN 0.166 nan 8.270 nan 0.000 0.432 84 L N 0.714 121.934 121.223 -0.006 0.000 1.991 84 L HA -0.282 4.058 4.340 0.000 0.000 0.221 84 L C 2.417 179.285 176.870 -0.003 0.000 1.079 84 L CA 2.334 57.165 54.840 -0.015 0.000 0.778 84 L CB -1.603 40.439 42.059 -0.029 0.000 0.893 84 L HN 0.341 nan 8.230 nan 0.000 0.437 85 A N -0.346 122.470 122.820 -0.007 0.000 1.870 85 A HA -0.361 3.959 4.320 0.000 0.000 0.219 85 A C 2.183 179.872 177.584 0.175 0.000 1.286 85 A CA 3.065 55.126 52.037 0.041 0.000 0.682 85 A CB -0.732 18.203 19.000 -0.108 0.000 0.844 85 A HN 0.531 nan 8.150 nan 0.000 0.460 86 M N -0.971 118.773 119.600 0.241 0.000 2.609 86 M HA -0.339 4.141 4.480 0.000 0.000 0.261 86 M C 2.481 178.810 176.300 0.049 0.000 1.061 86 M CA 2.235 57.596 55.300 0.100 0.000 1.068 86 M CB -2.191 30.370 32.600 -0.065 0.000 1.258 86 M HN 0.637 nan 8.290 nan 0.000 0.471 87 A N 0.156 122.980 122.820 0.007 0.000 1.899 87 A HA -0.336 3.984 4.320 0.000 0.000 0.230 87 A C 2.265 179.828 177.584 -0.036 0.000 1.593 87 A CA 3.815 55.840 52.037 -0.019 0.000 0.728 87 A CB -1.728 17.255 19.000 -0.029 0.000 0.848 87 A HN 0.660 nan 8.150 nan 0.000 0.490 88 T N 0.544 115.073 114.554 -0.042 0.000 2.516 88 T HA -0.238 4.112 4.350 0.000 0.000 0.261 88 T C 1.838 176.521 174.700 -0.027 0.000 1.130 88 T CA 1.787 63.832 62.100 -0.091 0.000 1.193 88 T CB -0.760 68.079 68.868 -0.049 0.000 0.864 88 T HN 0.397 nan 8.240 nan 0.000 0.410 89 L N 0.987 122.251 121.223 0.068 0.000 2.010 89 L HA -0.267 4.073 4.340 0.000 0.000 0.219 89 L C 3.142 180.057 176.870 0.075 0.000 1.077 89 L CA 1.673 56.581 54.840 0.114 0.000 0.773 89 L CB -1.036 41.146 42.059 0.206 0.000 0.892 89 L HN 0.353 nan 8.230 nan 0.000 0.436 90 A N -0.434 122.409 122.820 0.037 0.000 1.903 90 A HA -0.202 4.118 4.320 0.000 0.000 0.219 90 A C 2.291 179.894 177.584 0.032 0.000 1.191 90 A CA 2.451 54.497 52.037 0.014 0.000 0.638 90 A CB -0.901 18.094 19.000 -0.008 0.000 0.823 90 A HN 0.234 nan 8.150 nan 0.000 0.451 91 V N -0.322 119.600 119.914 0.013 0.000 2.249 91 V HA -0.078 4.042 4.120 0.000 0.000 0.239 91 V C 1.025 177.247 176.094 0.214 0.000 1.038 91 V CA 1.199 63.534 62.300 0.058 0.000 1.005 91 V CB -0.811 30.968 31.823 -0.075 0.000 0.646 91 V HN 0.684 nan 8.190 nan 0.000 0.455 92 H N 0.965 120.049 119.070 0.024 0.000 2.580 92 H HA 0.244 4.800 4.556 -0.000 0.000 0.322 92 H C -0.202 175.145 175.328 0.033 0.000 1.082 92 H CA -0.761 55.302 56.048 0.024 0.000 1.383 92 H CB 0.812 30.587 29.762 0.020 0.000 1.450 92 H HN 0.511 nan 8.280 nan 0.000 0.505 93 D N 2.604 123.091 120.400 0.144 0.000 2.289 93 D HA 0.030 4.670 4.640 0.000 0.000 0.266 93 D C 1.212 177.564 176.300 0.086 0.000 1.243 93 D CA -0.035 54.020 54.000 0.092 0.000 1.019 93 D CB 0.210 41.042 40.800 0.054 0.000 1.126 93 D HN 0.489 nan 8.370 nan 0.000 0.541 94 A N 0.110 122.965 122.820 0.059 0.000 1.824 94 A HA 0.213 4.533 4.320 0.000 0.000 0.215 94 A C 2.339 179.941 177.584 0.030 0.000 1.244 94 A CA 2.769 54.833 52.037 0.044 0.000 0.604 94 A CB -1.628 17.390 19.000 0.031 0.000 0.900 94 A HN 0.826 nan 8.150 nan 0.000 0.455 95 A N -0.221 122.609 122.820 0.016 0.000 1.887 95 A HA -0.197 4.123 4.320 0.000 0.000 0.225 95 A C 2.579 180.161 177.584 -0.003 0.000 1.464 95 A CA 3.937 55.976 52.037 0.004 0.000 0.717 95 A CB -1.591 17.408 19.000 -0.002 0.000 0.848 95 A HN 1.568 nan 8.150 nan 0.000 0.477 96 A N -1.023 121.787 122.820 -0.016 0.000 1.859 96 A HA -0.116 4.204 4.320 0.000 0.000 0.218 96 A C 2.157 179.733 177.584 -0.013 0.000 1.209 96 A CA 2.310 54.315 52.037 -0.052 0.000 0.639 96 A CB -1.001 17.922 19.000 -0.128 0.000 0.835 96 A HN 1.033 nan 8.150 nan 0.000 0.450 97 L N -0.362 120.886 121.223 0.042 0.000 1.957 97 L HA -0.266 4.074 4.340 0.000 0.000 0.228 97 L C 2.464 179.360 176.870 0.042 0.000 1.086 97 L CA 2.838 57.729 54.840 0.084 0.000 0.796 97 L CB -1.100 41.015 42.059 0.094 0.000 0.900 97 L HN 0.546 nan 8.230 nan 0.000 0.439 98 R N -1.343 119.173 120.500 0.028 0.000 2.189 98 R HA -0.354 3.986 4.340 0.000 0.000 0.252 98 R C 2.326 178.632 176.300 0.009 0.000 1.134 98 R CA 3.200 59.308 56.100 0.014 0.000 0.954 98 R CB -0.722 29.583 30.300 0.008 0.000 0.890 98 R HN 0.709 nan 8.270 nan 0.000 0.443 99 Q N -0.414 119.387 119.800 0.003 0.000 2.030 99 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 99 Q C 2.249 178.249 176.000 -0.001 0.000 0.986 99 Q CA 2.227 58.027 55.803 -0.004 0.000 0.843 99 Q CB -1.244 27.485 28.738 -0.016 0.000 0.904 99 Q HN 0.693 nan 8.270 nan 0.000 0.420 100 A N 0.690 123.512 122.820 0.004 0.000 1.882 100 A HA -0.047 4.273 4.320 0.000 0.000 0.220 100 A C 1.287 178.879 177.584 0.015 0.000 1.253 100 A CA 1.666 53.712 52.037 0.015 0.000 0.664 100 A CB -0.934 18.095 19.000 0.048 0.000 0.838 100 A HN 0.665 nan 8.150 nan 0.000 0.460 101 L N -2.131 119.102 121.223 0.017 0.000 2.506 101 L HA 0.324 4.664 4.340 0.000 0.000 0.281 101 L C 1.462 178.335 176.870 0.005 0.000 1.228 101 L CA 1.192 56.038 54.840 0.010 0.000 0.850 101 L CB -0.918 41.146 42.059 0.008 0.000 1.110 101 L HN 1.241 nan 8.230 nan 0.000 0.496 102 A N 2.249 125.071 122.820 0.003 0.000 1.254 102 A HA -0.291 4.029 4.320 0.000 0.000 0.221 102 A C 1.466 179.051 177.584 0.001 0.000 0.750 102 A CA 1.357 53.394 52.037 0.001 0.000 1.097 102 A CB -2.249 16.751 19.000 0.000 0.000 1.470 102 A HN 0.798 nan 8.150 nan 0.000 0.723 103 D N -0.095 120.305 120.400 0.000 0.000 2.392 103 D HA 0.354 4.994 4.640 0.000 0.000 0.228 103 D C 1.129 177.430 176.300 0.002 0.000 1.003 103 D CA 1.833 55.833 54.000 -0.001 0.000 0.917 103 D CB -0.905 39.892 40.800 -0.004 0.000 0.890 103 D HN 1.859 nan 8.370 nan 0.000 0.532 104 S N -1.174 114.528 115.700 0.004 0.000 3.309 104 S HA -0.235 4.235 4.470 0.000 0.000 0.373 104 S C 1.056 175.661 174.600 0.009 0.000 1.083 104 S CA 0.921 59.125 58.200 0.007 0.000 1.059 104 S CB -2.353 60.850 63.200 0.004 0.000 0.901 104 S HN 1.124 nan 8.310 nan 0.000 0.505 105 D N 0.429 120.835 120.400 0.011 0.000 2.895 105 D HA 0.310 4.950 4.640 0.000 0.000 0.235 105 D C 1.420 177.734 176.300 0.025 0.000 1.205 105 D CA 0.836 54.843 54.000 0.013 0.000 1.047 105 D CB -0.835 39.968 40.800 0.005 0.000 1.192 105 D HN 0.629 nan 8.370 nan 0.000 0.437 106 V N -0.222 119.704 119.914 0.021 0.000 2.257 106 V HA -0.349 3.771 4.120 0.000 0.000 0.257 106 V C 2.810 178.923 176.094 0.032 0.000 1.077 106 V CA 3.476 65.790 62.300 0.025 0.000 1.063 106 V CB -0.981 30.851 31.823 0.015 0.000 0.664 106 V HN 0.800 nan 8.190 nan 0.000 0.450 107 A N 0.089 122.924 122.820 0.025 0.000 1.882 107 A HA -0.341 3.979 4.320 0.000 0.000 0.220 107 A C 2.459 180.072 177.584 0.048 0.000 1.253 107 A CA 3.883 55.937 52.037 0.027 0.000 0.664 107 A CB -1.630 17.381 19.000 0.019 0.000 0.838 107 A HN 0.888 nan 8.150 nan 0.000 0.460 108 S N 0.201 115.932 115.700 0.052 0.000 2.380 108 S HA -0.260 4.210 4.470 0.000 0.000 0.229 108 S C 1.829 176.549 174.600 0.200 0.000 1.050 108 S CA 1.801 60.057 58.200 0.093 0.000 1.100 108 S CB -0.938 62.286 63.200 0.039 0.000 0.984 108 S HN 0.476 nan 8.310 nan 0.000 0.434 109 L N 1.250 122.563 121.223 0.151 0.000 1.941 109 L HA -0.241 4.099 4.340 0.000 0.000 0.224 109 L C 2.766 179.668 176.870 0.052 0.000 1.081 109 L CA 1.954 56.859 54.840 0.109 0.000 0.784 109 L CB -1.935 40.156 42.059 0.052 0.000 0.894 109 L HN 0.333 nan 8.230 nan 0.000 0.436 110 T N -0.506 114.069 114.554 0.036 0.000 2.780 110 T HA -0.414 3.936 4.350 0.000 0.000 0.255 110 T C 2.087 176.796 174.700 0.015 0.000 1.065 110 T CA 2.700 64.811 62.100 0.018 0.000 1.155 110 T CB -1.014 67.868 68.868 0.022 0.000 0.837 110 T HN 0.577 nan 8.240 nan 0.000 0.479 111 R N 0.840 121.368 120.500 0.047 0.000 2.407 111 R HA 0.106 4.446 4.340 0.000 0.000 0.241 111 R C 1.191 177.491 176.300 0.000 0.000 1.180 111 R CA 1.279 57.412 56.100 0.055 0.000 1.048 111 R CB -1.554 28.832 30.300 0.144 0.000 0.847 111 R HN 0.475 nan 8.270 nan 0.000 0.488 112 V N 1.129 121.011 119.914 -0.053 0.000 2.617 112 V HA 0.329 4.449 4.120 0.000 0.000 0.298 112 V C -2.114 173.951 176.094 -0.049 0.000 1.048 112 V CA -2.285 59.959 62.300 -0.094 0.000 0.964 112 V CB 1.942 33.672 31.823 -0.156 0.000 1.004 112 V HN 0.228 nan 8.190 nan 0.000 0.466 113 P HA 0.149 nan 4.420 nan 0.000 0.274 113 P C 0.768 178.052 177.300 -0.027 0.000 1.264 113 P CA 0.462 63.547 63.100 -0.026 0.000 0.795 113 P CB 0.283 31.970 31.700 -0.022 0.000 1.064 114 G N 0.076 108.865 108.800 -0.018 0.000 2.467 114 G HA2 -0.221 3.739 3.960 0.000 0.000 0.302 114 G HA3 -0.221 3.739 3.960 0.000 0.000 0.302 114 G C -0.022 174.865 174.900 -0.022 0.000 0.930 114 G CA 0.199 45.289 45.100 -0.017 0.000 1.008 114 G HN 0.471 nan 8.290 nan 0.000 0.512 115 I N 0.723 121.280 120.570 -0.021 0.000 2.714 115 I HA 0.238 4.408 4.170 0.000 0.000 0.274 115 I C 1.116 177.225 176.117 -0.013 0.000 1.261 115 I CA -0.083 61.203 61.300 -0.022 0.000 1.008 115 I CB 0.614 38.592 38.000 -0.036 0.000 1.289 115 I HN 0.208 nan 8.210 nan 0.000 0.529 116 G N 2.591 111.385 108.800 -0.010 0.000 2.516 116 G HA2 0.382 4.342 3.960 0.000 0.000 0.276 116 G HA3 0.382 4.342 3.960 0.000 0.000 0.276 116 G C 1.088 175.986 174.900 -0.003 0.000 1.390 116 G CA 0.597 45.694 45.100 -0.005 0.000 1.050 116 G HN 0.535 nan 8.290 nan 0.000 0.519 117 R N -0.379 120.120 120.500 -0.001 0.000 2.055 117 R HA -0.037 4.303 4.340 0.000 0.000 0.228 117 R C 2.548 178.847 176.300 -0.001 0.000 1.143 117 R CA 2.076 58.176 56.100 0.001 0.000 0.945 117 R CB -1.541 28.760 30.300 0.002 0.000 0.841 117 R HN 0.761 nan 8.270 nan 0.000 0.429 118 R N 0.079 120.578 120.500 -0.002 0.000 2.159 118 R HA -0.159 4.181 4.340 0.000 0.000 0.249 118 R C 2.563 178.860 176.300 -0.006 0.000 1.136 118 R CA 1.926 58.024 56.100 -0.004 0.000 0.951 118 R CB -1.615 28.682 30.300 -0.004 0.000 0.876 118 R HN 0.470 nan 8.270 nan 0.000 0.440 119 G N 1.270 110.065 108.800 -0.008 0.000 2.639 119 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 119 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 119 G C 1.796 176.690 174.900 -0.010 0.000 1.267 119 G CA 1.865 46.958 45.100 -0.012 0.000 0.801 119 G HN 0.558 nan 8.290 nan 0.000 0.592 120 A N 0.732 123.548 122.820 -0.007 0.000 1.894 120 A HA -0.276 4.044 4.320 0.000 0.000 0.220 120 A C 2.132 179.716 177.584 -0.001 0.000 1.237 120 A CA 2.675 54.712 52.037 -0.001 0.000 0.660 120 A CB -0.912 18.091 19.000 0.006 0.000 0.835 120 A HN 0.484 nan 8.150 nan 0.000 0.461 121 E N -0.983 119.216 120.200 -0.001 0.000 2.068 121 E HA -0.263 4.087 4.350 0.000 0.000 0.207 121 E C 2.284 178.881 176.600 -0.004 0.000 1.032 121 E CA 2.061 58.460 56.400 -0.001 0.000 0.839 121 E CB -0.166 29.533 29.700 -0.002 0.000 0.758 121 E HN 0.597 nan 8.360 nan 0.000 0.457 122 R N 0.005 120.501 120.500 -0.007 0.000 2.113 122 R HA -0.185 4.155 4.340 0.000 0.000 0.231 122 R C 2.459 178.752 176.300 -0.011 0.000 1.129 122 R CA 2.008 58.103 56.100 -0.009 0.000 0.915 122 R CB -0.621 29.672 30.300 -0.012 0.000 0.837 122 R HN 0.230 nan 8.270 nan 0.000 0.430 123 I N 0.456 121.018 120.570 -0.014 0.000 2.103 123 I HA -0.409 3.761 4.170 0.000 0.000 0.241 123 I C 2.381 178.492 176.117 -0.011 0.000 1.036 123 I CA 1.880 63.170 61.300 -0.016 0.000 1.300 123 I CB -1.019 36.972 38.000 -0.015 0.000 1.010 123 I HN 0.100 nan 8.210 nan 0.000 0.406 124 V N 1.052 120.963 119.914 -0.004 0.000 2.219 124 V HA -0.321 3.799 4.120 0.000 0.000 0.248 124 V C 2.540 178.632 176.094 -0.004 0.000 1.053 124 V CA 2.381 64.680 62.300 -0.001 0.000 1.009 124 V CB -0.871 30.954 31.823 0.002 0.000 0.636 124 V HN 0.447 nan 8.190 nan 0.000 0.445 125 L N 0.102 121.322 121.223 -0.004 0.000 2.051 125 L HA -0.204 4.136 4.340 0.000 0.000 0.214 125 L C 2.395 179.260 176.870 -0.008 0.000 1.076 125 L CA 2.095 56.932 54.840 -0.005 0.000 0.758 125 L CB -0.953 41.103 42.059 -0.005 0.000 0.890 125 L HN 0.303 nan 8.230 nan 0.000 0.433 126 E N -0.039 120.155 120.200 -0.011 0.000 2.049 126 E HA -0.175 4.175 4.350 0.000 0.000 0.198 126 E C 1.637 178.228 176.600 -0.015 0.000 1.007 126 E CA 2.088 58.480 56.400 -0.015 0.000 0.809 126 E CB -0.321 29.367 29.700 -0.020 0.000 0.749 126 E HN 0.598 nan 8.360 nan 0.000 0.450 127 L N -2.016 119.199 121.223 -0.014 0.000 2.617 127 L HA 0.392 4.732 4.340 0.000 0.000 0.193 127 L C 1.805 178.670 176.870 -0.008 0.000 1.655 127 L CA 0.202 55.034 54.840 -0.013 0.000 3.079 127 L CB -0.768 41.281 42.059 -0.016 0.000 2.896 127 L HN 0.133 nan 8.230 nan 0.000 0.876 128 A N 0.447 123.264 122.820 -0.006 0.000 1.282 128 A HA -0.466 3.854 4.320 0.000 0.000 0.226 128 A C 1.589 179.171 177.584 -0.003 0.000 0.465 128 A CA 2.225 54.260 52.037 -0.003 0.000 1.095 128 A CB -2.461 16.538 19.000 -0.002 0.000 1.470 128 A HN 0.813 nan 8.150 nan 0.000 0.723 129 D N -0.525 119.872 120.400 -0.004 0.000 2.106 129 D HA -0.162 4.478 4.640 0.000 0.000 0.191 129 D C 1.313 177.611 176.300 -0.003 0.000 0.997 129 D CA 2.064 56.062 54.000 -0.003 0.000 0.834 129 D CB -0.091 40.708 40.800 -0.003 0.000 0.956 129 D HN 0.468 nan 8.370 nan 0.000 0.448 130 K N -0.430 119.966 120.400 -0.006 0.000 3.387 130 K HA 0.085 4.405 4.320 0.000 0.000 0.300 130 K C -0.342 176.255 176.600 -0.006 0.000 0.980 130 K CA 0.186 56.469 56.287 -0.006 0.000 1.098 130 K CB -0.599 31.895 32.500 -0.010 0.000 1.227 130 K HN 0.196 nan 8.250 nan 0.000 0.367 131 V N -2.182 117.730 119.914 -0.004 0.000 3.406 131 V HA 0.138 4.258 4.120 0.000 0.000 0.266 131 V C 1.230 177.323 176.094 -0.001 0.000 1.697 131 V CA 0.396 62.694 62.300 -0.003 0.000 1.046 131 V CB 0.754 32.576 31.823 -0.002 0.000 0.879 131 V HN 0.390 nan 8.190 nan 0.000 0.399 132 G N 1.335 110.134 108.800 -0.001 0.000 2.695 132 G HA2 0.162 4.122 3.960 0.000 0.000 0.219 132 G HA3 0.162 4.122 3.960 0.000 0.000 0.219 132 G C -0.483 174.418 174.900 0.001 0.000 1.295 132 G CA 0.880 45.980 45.100 0.000 0.000 0.882 132 G HN 0.445 nan 8.290 nan 0.000 0.570 133 P HA -0.007 nan 4.420 nan 0.000 0.211 133 P C 0.986 178.287 177.300 0.003 0.000 0.969 133 P CA 0.683 63.784 63.100 0.003 0.000 0.938 133 P CB -0.639 31.063 31.700 0.003 0.000 0.603 149 A N 0.705 123.528 122.820 0.004 0.000 1.983 149 A HA 0.261 4.581 4.320 0.000 0.000 0.207 149 A C 1.829 179.415 177.584 0.004 0.000 1.412 149 A CA 0.724 52.763 52.037 0.004 0.000 0.750 149 A CB -0.477 18.526 19.000 0.004 0.000 1.047 149 A HN -0.034 nan 8.150 nan 0.000 0.504 150 V N 1.369 121.286 119.914 0.004 0.000 2.828 150 V HA -0.159 3.961 4.120 0.000 0.000 0.260 150 V C 1.254 177.351 176.094 0.005 0.000 1.101 150 V CA 1.814 64.116 62.300 0.004 0.000 1.123 150 V CB -1.375 30.450 31.823 0.003 0.000 0.704 150 V HN 0.707 nan 8.190 nan 0.000 0.493 151 R N 0.380 120.883 120.500 0.006 0.000 2.860 151 R HA 0.636 4.976 4.340 0.000 0.000 0.282 151 R C 0.510 176.815 176.300 0.008 0.000 1.408 151 R CA 0.397 56.502 56.100 0.007 0.000 1.636 151 R CB 0.476 30.780 30.300 0.007 0.000 1.187 151 R HN 0.086 nan 8.270 nan 0.000 0.611 152 G N -0.228 108.577 108.800 0.008 0.000 4.474 152 G HA2 -0.123 3.837 3.960 0.000 0.000 0.202 152 G HA3 -0.123 3.837 3.960 0.000 0.000 0.202 152 G C 0.636 175.540 174.900 0.007 0.000 0.708 152 G CA 0.234 45.339 45.100 0.008 0.000 0.806 152 G HN 0.430 nan 8.290 nan 0.000 0.508 153 S N -0.152 115.552 115.700 0.006 0.000 2.807 153 S HA 0.138 4.608 4.470 0.000 0.000 0.247 153 S C 1.662 176.262 174.600 0.001 0.000 1.078 153 S CA 0.909 59.111 58.200 0.003 0.000 0.867 153 S CB 0.016 63.217 63.200 0.002 0.000 0.797 153 S HN 0.269 nan 8.310 nan 0.000 0.515 154 V N 3.106 123.021 119.914 0.002 0.000 3.546 154 V HA 0.083 4.203 4.120 0.000 0.000 0.272 154 V C 1.706 177.803 176.094 0.006 0.000 1.228 154 V CA 1.169 63.468 62.300 -0.000 0.000 1.184 154 V CB -0.565 31.259 31.823 0.002 0.000 0.886 154 V HN 0.588 nan 8.190 nan 0.000 0.508 155 V N -2.255 117.664 119.914 0.009 0.000 3.165 155 V HA 0.208 4.328 4.120 0.000 0.000 0.231 155 V C 1.821 177.925 176.094 0.017 0.000 1.365 155 V CA 0.776 63.088 62.300 0.020 0.000 1.286 155 V CB 0.488 32.323 31.823 0.021 0.000 1.081 155 V HN 0.320 nan 8.190 nan 0.000 0.477 156 E N 0.731 120.937 120.200 0.010 0.000 2.171 156 E HA -0.190 4.160 4.350 0.000 0.000 0.197 156 E C 2.081 178.684 176.600 0.004 0.000 0.997 156 E CA 1.798 58.203 56.400 0.008 0.000 0.810 156 E CB -0.116 29.587 29.700 0.006 0.000 0.738 156 E HN 0.802 nan 8.360 nan 0.000 0.467 157 A N 0.555 123.372 122.820 -0.005 0.000 1.874 157 A HA -0.110 4.210 4.320 0.000 0.000 0.214 157 A C 1.957 179.523 177.584 -0.030 0.000 1.189 157 A CA 0.517 52.542 52.037 -0.020 0.000 0.615 157 A CB -0.378 18.602 19.000 -0.032 0.000 0.830 157 A HN 0.132 nan 8.150 nan 0.000 0.443 158 L N 0.475 121.683 121.223 -0.026 0.000 1.965 158 L HA -0.268 4.072 4.340 0.000 0.000 0.226 158 L C 2.759 179.643 176.870 0.023 0.000 1.083 158 L CA 2.567 57.391 54.840 -0.027 0.000 0.790 158 L CB -1.953 40.142 42.059 0.059 0.000 0.898 158 L HN 0.374 nan 8.230 nan 0.000 0.439 159 V N -0.406 119.543 119.914 0.057 0.000 2.370 159 V HA -0.248 3.872 4.120 0.000 0.000 0.252 159 V C 2.659 178.776 176.094 0.038 0.000 1.068 159 V CA 1.842 64.180 62.300 0.063 0.000 1.061 159 V CB -2.043 29.808 31.823 0.046 0.000 0.656 159 V HN 0.550 nan 8.190 nan 0.000 0.455 160 G N 0.899 109.708 108.800 0.014 0.000 2.459 160 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 160 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 160 G C 1.506 176.406 174.900 0.000 0.000 1.183 160 G CA 1.515 46.617 45.100 0.004 0.000 0.776 160 G HN 0.527 nan 8.290 nan 0.000 0.552 161 L N 0.076 121.287 121.223 -0.021 0.000 1.970 161 L HA 0.184 4.524 4.340 0.000 0.000 0.212 161 L C 2.566 179.446 176.870 0.016 0.000 1.071 161 L CA 1.944 56.765 54.840 -0.032 0.000 0.751 161 L CB -0.409 41.586 42.059 -0.107 0.000 0.889 161 L HN 0.448 nan 8.230 nan 0.000 0.432 162 G N -3.646 105.191 108.800 0.062 0.000 3.897 162 G HA2 -0.052 3.908 3.960 0.000 0.000 0.207 162 G HA3 -0.052 3.908 3.960 0.000 0.000 0.207 162 G C 0.057 175.096 174.900 0.231 0.000 0.872 162 G CA -0.630 44.543 45.100 0.122 0.000 0.872 162 G HN -0.040 nan 8.290 nan 0.000 0.442 163 F N 2.509 122.459 119.950 -0.001 0.000 2.637 163 F HA 0.418 4.945 4.527 0.000 0.000 0.372 163 F C 1.296 177.095 175.800 -0.000 0.000 1.107 163 F CA -0.168 57.831 58.000 -0.001 0.000 1.325 163 F CB 0.533 39.532 39.000 -0.001 0.000 1.016 163 F HN 0.286 nan 8.300 nan 0.000 0.593 164 A N 4.064 126.928 122.820 0.072 0.000 2.451 164 A HA 0.495 4.815 4.320 0.000 0.000 0.266 164 A C 1.256 178.863 177.584 0.039 0.000 1.119 164 A CA 0.008 52.062 52.037 0.029 0.000 0.786 164 A CB -0.044 18.939 19.000 -0.029 0.000 1.061 164 A HN 1.097 nan 8.150 nan 0.000 0.503 165 A N 3.415 126.262 122.820 0.045 0.000 2.038 165 A HA -0.299 4.021 4.320 0.000 0.000 0.224 165 A C 2.051 179.651 177.584 0.026 0.000 1.190 165 A CA 2.645 54.707 52.037 0.041 0.000 0.668 165 A CB -0.515 18.501 19.000 0.028 0.000 0.820 165 A HN 0.881 nan 8.150 nan 0.000 0.474 166 K N -0.784 119.620 120.400 0.007 0.000 1.978 166 K HA -0.153 4.167 4.320 0.000 0.000 0.214 166 K C 2.302 178.896 176.600 -0.010 0.000 1.049 166 K CA 1.659 57.942 56.287 -0.006 0.000 0.939 166 K CB -0.320 32.168 32.500 -0.020 0.000 0.721 166 K HN 0.405 nan 8.250 nan 0.000 0.441 167 Q N -0.049 119.731 119.800 -0.034 0.000 2.187 167 Q HA 0.118 4.458 4.340 0.000 0.000 0.199 167 Q C 2.093 178.104 176.000 0.018 0.000 0.957 167 Q CA 1.287 57.063 55.803 -0.046 0.000 0.857 167 Q CB -0.114 28.536 28.738 -0.146 0.000 0.929 167 Q HN 0.331 nan 8.270 nan 0.000 0.453 168 A N 0.877 123.739 122.820 0.070 0.000 1.841 168 A HA -0.247 4.073 4.320 0.000 0.000 0.216 168 A C 2.008 179.640 177.584 0.081 0.000 1.199 168 A CA 1.860 53.983 52.037 0.143 0.000 0.621 168 A CB -0.787 18.306 19.000 0.155 0.000 0.835 168 A HN 0.437 nan 8.150 nan 0.000 0.445 169 E N -0.314 119.917 120.200 0.052 0.000 2.208 169 E HA -0.227 4.123 4.350 0.000 0.000 0.202 169 E C 0.669 177.286 176.600 0.028 0.000 1.014 169 E CA 1.497 57.918 56.400 0.034 0.000 0.819 169 E CB 0.019 29.733 29.700 0.023 0.000 0.735 169 E HN 0.655 nan 8.360 nan 0.000 0.469 170 E N -1.728 118.487 120.200 0.026 0.000 2.167 170 E HA 0.390 4.740 4.350 0.000 0.000 0.247 170 E C -0.413 176.204 176.600 0.028 0.000 0.961 170 E CA 0.312 56.723 56.400 0.019 0.000 0.797 170 E CB 0.819 30.523 29.700 0.006 0.000 1.182 170 E HN 0.169 nan 8.360 nan 0.000 0.437 171 A N 2.560 125.403 122.820 0.037 0.000 1.902 171 A HA -0.083 4.237 4.320 0.000 0.000 0.171 171 A C 1.621 179.231 177.584 0.043 0.000 2.094 171 A CA 0.429 52.496 52.037 0.049 0.000 1.626 171 A CB -0.633 18.419 19.000 0.085 0.000 1.568 171 A HN 0.486 nan 8.150 nan 0.000 0.280 172 T N -0.083 114.496 114.554 0.042 0.000 2.612 172 T HA -0.135 4.215 4.350 0.000 0.000 0.259 172 T C 1.440 176.154 174.700 0.022 0.000 1.065 172 T CA 2.465 64.583 62.100 0.031 0.000 1.167 172 T CB -0.544 68.342 68.868 0.029 0.000 0.863 172 T HN 0.281 nan 8.240 nan 0.000 0.407 173 D N 0.386 120.798 120.400 0.020 0.000 2.220 173 D HA -0.167 4.473 4.640 0.000 0.000 0.198 173 D C 2.148 178.456 176.300 0.014 0.000 1.001 173 D CA 1.650 55.659 54.000 0.015 0.000 0.875 173 D CB -0.219 40.588 40.800 0.013 0.000 0.921 173 D HN 0.598 nan 8.370 nan 0.000 0.454 174 Q N -0.006 119.804 119.800 0.017 0.000 1.900 174 Q HA -0.237 4.103 4.340 0.000 0.000 0.219 174 Q C 2.144 178.152 176.000 0.014 0.000 1.012 174 Q CA 3.113 58.925 55.803 0.015 0.000 0.876 174 Q CB -0.298 28.452 28.738 0.019 0.000 0.952 174 Q HN 0.275 nan 8.270 nan 0.000 0.419 175 V N 0.712 120.635 119.914 0.016 0.000 2.282 175 V HA -0.269 3.851 4.120 0.000 0.000 0.249 175 V C 2.323 178.423 176.094 0.010 0.000 1.057 175 V CA 1.657 63.964 62.300 0.013 0.000 1.032 175 V CB -1.887 29.944 31.823 0.013 0.000 0.645 175 V HN 0.637 nan 8.190 nan 0.000 0.447 176 L N 3.007 124.236 121.223 0.011 0.000 2.091 176 L HA -0.356 3.984 4.340 0.000 0.000 0.246 176 L C 1.944 178.819 176.870 0.007 0.000 1.105 176 L CA 2.966 57.811 54.840 0.009 0.000 0.840 176 L CB -1.855 40.210 42.059 0.010 0.000 0.938 176 L HN 0.469 nan 8.230 nan 0.000 0.443 177 D N 0.031 120.435 120.400 0.007 0.000 2.311 177 D HA 0.027 4.667 4.640 0.000 0.000 0.212 177 D C 1.458 177.762 176.300 0.005 0.000 0.972 177 D CA 1.250 55.253 54.000 0.006 0.000 0.887 177 D CB -0.617 40.187 40.800 0.006 0.000 0.915 177 D HN 0.625 nan 8.370 nan 0.000 0.497 178 G N 0.332 109.136 108.800 0.006 0.000 3.636 178 G HA2 0.394 4.354 3.960 0.000 0.000 0.260 178 G HA3 0.394 4.354 3.960 0.000 0.000 0.260 178 G C -0.279 174.624 174.900 0.005 0.000 1.014 178 G CA 0.017 45.120 45.100 0.006 0.000 1.797 178 G HN 0.295 nan 8.290 nan 0.000 0.637 188 T N -0.665 113.888 114.554 -0.001 0.000 2.802 188 T HA -0.239 4.111 4.350 0.000 0.000 0.269 188 T C 2.126 176.823 174.700 -0.005 0.000 1.062 188 T CA 2.419 64.518 62.100 -0.002 0.000 1.133 188 T CB -0.629 68.237 68.868 -0.002 0.000 0.852 188 T HN 1.277 nan 8.240 nan 0.000 0.485 189 S N 2.521 118.217 115.700 -0.006 0.000 2.311 189 S HA -0.136 4.334 4.470 0.000 0.000 0.209 189 S C 2.368 176.963 174.600 -0.009 0.000 1.029 189 S CA 1.314 59.508 58.200 -0.009 0.000 0.968 189 S CB -1.154 62.040 63.200 -0.009 0.000 0.946 189 S HN 0.698 nan 8.310 nan 0.000 0.450 190 S N 3.047 118.744 115.700 -0.006 0.000 2.400 190 S HA -0.200 4.270 4.470 0.000 0.000 0.234 190 S C 2.081 176.678 174.600 -0.004 0.000 1.049 190 S CA 1.831 60.028 58.200 -0.005 0.000 1.039 190 S CB -1.408 61.790 63.200 -0.003 0.000 0.856 190 S HN 1.021 nan 8.310 nan 0.000 0.465 191 A N 2.180 124.998 122.820 -0.003 0.000 1.851 191 A HA 0.019 4.339 4.320 0.000 0.000 0.216 191 A C 2.394 179.975 177.584 -0.004 0.000 1.195 191 A CA 1.723 53.759 52.037 -0.001 0.000 0.622 191 A CB -1.025 17.975 19.000 -0.000 0.000 0.831 191 A HN 0.540 nan 8.150 nan 0.000 0.444 192 L N 0.478 121.695 121.223 -0.010 0.000 1.988 192 L HA -0.151 4.189 4.340 0.000 0.000 0.207 192 L C 2.701 179.557 176.870 -0.023 0.000 1.071 192 L CA 2.688 57.517 54.840 -0.018 0.000 0.744 192 L CB -1.191 40.853 42.059 -0.026 0.000 0.893 192 L HN 0.692 nan 8.230 nan 0.000 0.433 193 R N 0.502 120.989 120.500 -0.022 0.000 2.303 193 R HA -0.069 4.271 4.340 0.000 0.000 0.225 193 R C 1.414 177.706 176.300 -0.013 0.000 1.114 193 R CA 1.485 57.572 56.100 -0.022 0.000 1.007 193 R CB -0.835 29.454 30.300 -0.019 0.000 0.861 193 R HN 0.302 nan 8.270 nan 0.000 0.471 194 A N -0.658 122.157 122.820 -0.008 0.000 2.348 194 A HA 0.624 4.944 4.320 0.000 0.000 0.224 194 A C 1.764 179.352 177.584 0.006 0.000 1.227 194 A CA 0.215 52.252 52.037 0.000 0.000 0.885 194 A CB 0.195 19.196 19.000 0.001 0.000 0.933 194 A HN 0.452 nan 8.150 nan 0.000 0.506 195 A N -0.471 122.351 122.820 0.002 0.000 2.138 195 A HA 0.377 4.697 4.320 0.000 0.000 0.203 195 A C 1.634 179.226 177.584 0.013 0.000 1.286 195 A CA 0.784 52.830 52.037 0.014 0.000 0.929 195 A CB -0.251 18.756 19.000 0.010 0.000 0.975 195 A HN 0.743 nan 8.150 nan 0.000 0.480 196 L N -0.857 120.355 121.223 -0.019 0.000 2.375 196 L HA 0.180 4.520 4.340 0.000 0.000 0.215 196 L C 1.770 178.633 176.870 -0.011 0.000 1.108 196 L CA 2.107 56.917 54.840 -0.049 0.000 0.830 196 L CB -1.020 40.988 42.059 -0.085 0.000 0.959 196 L HN 0.197 nan 8.230 nan 0.000 0.457 197 S N -0.952 114.749 115.700 0.003 0.000 2.524 197 S HA 0.214 4.684 4.470 0.000 0.000 0.216 197 S C 1.244 175.861 174.600 0.028 0.000 0.987 197 S CA 0.052 58.260 58.200 0.012 0.000 0.909 197 S CB -0.331 62.872 63.200 0.005 0.000 0.781 197 S HN 0.300 nan 8.310 nan 0.000 0.521 198 L N 0.802 122.048 121.223 0.038 0.000 3.017 198 L HA 0.576 4.916 4.340 0.000 0.000 0.255 198 L C 0.717 177.633 176.870 0.076 0.000 1.247 198 L CA 0.407 55.275 54.840 0.046 0.000 1.038 198 L CB 0.175 42.255 42.059 0.036 0.000 1.380 198 L HN 0.292 nan 8.230 nan 0.000 0.548 199 L N -2.528 118.762 121.223 0.112 0.000 2.966 199 L HA 0.288 4.628 4.340 0.000 0.000 0.262 199 L C 2.096 179.088 176.870 0.202 0.000 1.068 199 L CA 0.511 55.469 54.840 0.196 0.000 1.004 199 L CB 0.201 42.502 42.059 0.403 0.000 1.629 199 L HN 0.254 nan 8.230 nan 0.000 0.542 200 G N 0.146 109.043 108.800 0.162 0.000 2.422 200 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 200 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 200 G C 0.938 175.887 174.900 0.082 0.000 1.140 200 G CA 1.083 46.264 45.100 0.134 0.000 0.775 200 G HN 0.236 nan 8.290 nan 0.000 0.545 201 K N -1.405 119.034 120.400 0.064 0.000 3.860 201 K HA -0.245 4.075 4.320 0.000 0.000 0.215 201 K C 0.761 177.379 176.600 0.030 0.000 0.729 201 K CA 2.098 58.409 56.287 0.040 0.000 0.634 201 K CB -1.984 30.535 32.500 0.033 0.000 0.774 201 K HN 0.230 nan 8.250 nan 0.000 0.793 202 T N 4.136 118.706 114.554 0.025 0.000 2.656 202 T HA -0.077 4.273 4.350 0.000 0.000 0.263 202 T C 0.497 175.210 174.700 0.022 0.000 1.017 202 T CA 0.601 62.712 62.100 0.019 0.000 1.216 202 T CB -0.496 68.382 68.868 0.017 0.000 0.989 202 T HN 0.281 nan 8.240 nan 0.000 0.507 203 R N 0.000 120.510 120.500 0.017 0.000 2.786 203 R HA 0.000 4.340 4.340 0.000 0.000 0.208 203 R CA 0.000 56.110 56.100 0.016 0.000 0.921 203 R CB 0.000 30.308 30.300 0.013 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535