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 2j0v_1_C DATA FIRST_RESID 5 DATA SEQUENCE KFIKCVTVGD GAVGKTCMLI CYTSNKFPTD YIPTVFDNFS ANVAXXXXXV DATA SEQUENCE NLGLWDTAGX XXXXXXXXLS YRGADIFVLA FSLISKASYE NVLKKWMPEL DATA SEQUENCE RRFAPNVPIV LVGTKLDLRD DKGYLADHTN VITSTQGEEL RKQIGAAAYI DATA SEQUENCE ECSSKTQQNV KAVFDTAIKV VLQ 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.617 176.600 0.028 0.000 0.988 5 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 5 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 6 F N 4.103 124.060 119.950 0.012 0.000 2.394 6 F HA 0.708 5.235 4.527 -0.000 0.000 0.340 6 F C -0.739 175.068 175.800 0.012 0.000 1.105 6 F CA -0.624 57.386 58.000 0.017 0.000 1.124 6 F CB 0.612 39.620 39.000 0.014 0.000 1.145 6 F HN 0.211 nan 8.300 nan 0.000 0.505 7 I N 4.449 125.065 120.570 0.078 0.000 2.439 7 I HA 0.279 4.449 4.170 -0.000 0.000 0.285 7 I C -0.699 175.514 176.117 0.159 0.000 1.021 7 I CA -0.887 60.401 61.300 -0.020 0.000 1.091 7 I CB 1.919 39.894 38.000 -0.041 0.000 1.242 7 I HN 0.699 nan 8.210 nan 0.000 0.439 8 K N 6.031 126.533 120.400 0.170 0.000 2.262 8 K HA 0.433 4.753 4.320 -0.000 0.000 0.282 8 K C -1.160 175.422 176.600 -0.030 0.000 1.066 8 K CA -0.308 56.043 56.287 0.107 0.000 0.901 8 K CB 1.300 33.814 32.500 0.023 0.000 1.089 8 K HN 0.706 nan 8.250 nan 0.000 0.476 9 C N 5.673 125.008 119.300 0.059 0.000 2.322 9 C HA 0.548 5.007 4.460 -0.000 0.000 0.324 9 C C -0.891 174.159 174.990 0.101 0.000 1.249 9 C CA -0.503 58.534 59.018 0.031 0.000 1.453 9 C CB 0.088 27.914 27.740 0.144 0.000 2.145 9 C HN 0.588 nan 8.230 nan 0.000 0.466 10 V N 6.413 126.311 119.914 -0.026 0.000 2.417 10 V HA 0.454 4.574 4.120 -0.000 0.000 0.291 10 V C 0.437 176.661 176.094 0.217 0.000 1.024 10 V CA -0.108 62.272 62.300 0.133 0.000 0.861 10 V CB 1.893 33.764 31.823 0.080 0.000 0.985 10 V HN 0.908 nan 8.190 nan 0.000 0.436 11 T N 5.275 119.964 114.554 0.227 0.000 2.744 11 T HA 0.600 4.950 4.350 -0.000 0.000 0.291 11 T C -0.136 174.598 174.700 0.057 0.000 0.957 11 T CA -0.319 61.863 62.100 0.137 0.000 1.002 11 T CB 1.122 70.089 68.868 0.165 0.000 0.919 11 T HN 0.724 nan 8.240 nan 0.000 0.468 12 V N 0.369 120.222 119.914 -0.101 0.000 3.102 12 V HA 1.108 5.228 4.120 -0.000 0.000 0.312 12 V C 0.053 175.733 176.094 -0.691 0.000 1.135 12 V CA -0.613 61.467 62.300 -0.367 0.000 1.022 12 V CB 1.538 33.097 31.823 -0.440 0.000 1.056 12 V HN 1.219 nan 8.190 nan 0.000 0.436 13 G N 0.675 108.714 108.800 -1.268 0.000 2.359 13 G HA2 0.280 4.240 3.960 -0.000 0.000 0.314 13 G HA3 0.280 4.240 3.960 -0.000 0.000 0.314 13 G C -1.654 173.018 174.900 -0.379 0.000 1.364 13 G CA -0.597 43.808 45.100 -1.158 0.000 0.978 13 G HN 0.949 nan 8.290 nan 0.000 0.615 14 D N 0.006 120.458 120.400 0.085 0.000 2.419 14 D HA 0.452 5.092 4.640 -0.000 0.000 0.236 14 D C 1.334 177.739 176.300 0.175 0.000 1.165 14 D CA 1.317 55.516 54.000 0.331 0.000 0.882 14 D CB 0.672 41.659 40.800 0.311 0.000 1.201 14 D HN 0.798 nan 8.370 nan 0.000 0.443 15 G N -0.113 108.800 108.800 0.188 0.000 2.554 15 G HA2 0.359 4.319 3.960 -0.000 0.000 0.238 15 G HA3 0.359 4.319 3.960 -0.000 0.000 0.238 15 G C 0.766 175.719 174.900 0.089 0.000 1.259 15 G CA 0.175 45.347 45.100 0.119 0.000 0.843 15 G HN 0.903 nan 8.290 nan 0.000 0.582 16 A N -0.309 122.546 122.820 0.058 0.000 3.396 16 A HA -0.235 4.085 4.320 -0.000 0.000 0.267 16 A C 1.997 179.604 177.584 0.037 0.000 1.139 16 A CA 2.369 54.432 52.037 0.043 0.000 1.115 16 A CB -2.280 16.749 19.000 0.047 0.000 1.133 16 A HN 2.209 nan 8.150 nan 0.000 0.920 17 V N -3.532 116.404 119.914 0.036 0.000 2.667 17 V HA 0.451 4.571 4.120 -0.000 0.000 0.252 17 V C 1.956 178.042 176.094 -0.013 0.000 1.065 17 V CA 1.777 64.087 62.300 0.015 0.000 1.083 17 V CB -0.370 31.460 31.823 0.012 0.000 0.692 17 V HN 2.538 nan 8.190 nan 0.000 0.468 18 G N -0.009 108.788 108.800 -0.004 0.000 2.157 18 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.118 18 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.118 18 G C 0.441 175.338 174.900 -0.004 0.000 1.032 18 G CA 0.210 45.312 45.100 0.002 0.000 0.697 18 G HN 0.479 nan 8.290 nan 0.000 0.495 19 K N -0.246 120.150 120.400 -0.007 0.000 2.026 19 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 19 K C 2.544 179.161 176.600 0.028 0.000 1.048 19 K CA 1.917 58.211 56.287 0.012 0.000 0.929 19 K CB -0.309 32.198 32.500 0.012 0.000 0.713 19 K HN 0.289 nan 8.250 nan 0.000 0.439 20 T N 1.111 115.670 114.554 0.008 0.000 2.708 20 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 20 T C 2.197 176.831 174.700 -0.111 0.000 1.037 20 T CA 1.308 63.395 62.100 -0.021 0.000 1.146 20 T CB -0.471 68.381 68.868 -0.027 0.000 0.865 20 T HN 0.303 nan 8.240 nan 0.000 0.435 21 C N 1.069 120.320 119.300 -0.082 0.000 2.413 21 C HA -0.009 4.451 4.460 -0.000 0.000 0.277 21 C C 2.763 177.740 174.990 -0.023 0.000 1.265 21 C CA 0.710 59.686 59.018 -0.071 0.000 1.752 21 C CB -1.081 26.688 27.740 0.048 0.000 1.998 21 C HN 0.577 nan 8.230 nan 0.000 0.489 22 M N -0.137 119.475 119.600 0.020 0.000 2.117 22 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 22 M C 1.972 178.319 176.300 0.078 0.000 1.065 22 M CA 1.815 57.168 55.300 0.087 0.000 1.114 22 M CB -0.155 32.512 32.600 0.112 0.000 1.361 22 M HN 0.345 nan 8.290 nan 0.000 0.408 23 L N -0.411 120.790 121.223 -0.036 0.000 2.109 23 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 23 L C 2.251 178.807 176.870 -0.523 0.000 1.086 23 L CA 0.903 55.625 54.840 -0.197 0.000 0.760 23 L CB -0.464 41.555 42.059 -0.068 0.000 0.910 23 L HN 0.340 nan 8.230 nan 0.000 0.437 24 I N -0.868 119.287 120.570 -0.693 0.000 2.179 24 I HA -0.391 3.779 4.170 -0.000 0.000 0.242 24 I C 2.871 178.748 176.117 -0.401 0.000 1.088 24 I CA 1.236 62.054 61.300 -0.804 0.000 1.357 24 I CB -0.459 37.169 38.000 -0.619 0.000 1.051 24 I HN 0.452 nan 8.210 nan 0.000 0.409 25 C N 0.408 119.593 119.300 -0.192 0.000 2.413 25 C HA -0.283 4.176 4.460 -0.000 0.000 0.276 25 C C 2.919 177.865 174.990 -0.073 0.000 1.236 25 C CA 1.163 60.142 59.018 -0.065 0.000 1.735 25 C CB -0.995 26.773 27.740 0.046 0.000 2.031 25 C HN 0.581 nan 8.230 nan 0.000 0.474 26 Y N 2.104 122.288 120.300 -0.194 0.000 2.145 26 Y HA -0.136 4.414 4.550 -0.000 0.000 0.286 26 Y C 2.811 178.520 175.900 -0.318 0.000 1.145 26 Y CA 2.820 60.786 58.100 -0.223 0.000 1.148 26 Y CB -0.733 37.506 38.460 -0.369 0.000 0.981 26 Y HN 0.541 nan 8.280 nan 0.000 0.507 27 T N -3.329 110.908 114.554 -0.528 0.000 3.043 27 T HA -0.006 4.344 4.350 -0.000 0.000 0.263 27 T C 1.490 175.888 174.700 -0.504 0.000 1.094 27 T CA 0.936 62.569 62.100 -0.780 0.000 1.127 27 T CB -0.479 67.698 68.868 -1.152 0.000 0.905 27 T HN 0.371 nan 8.240 nan 0.000 0.490 28 S N 0.381 115.872 115.700 -0.348 0.000 2.787 28 S HA 0.209 4.679 4.470 -0.000 0.000 0.255 28 S C 0.453 174.969 174.600 -0.139 0.000 1.051 28 S CA -0.284 57.798 58.200 -0.197 0.000 1.124 28 S CB -0.357 62.757 63.200 -0.144 0.000 1.104 28 S HN 0.397 nan 8.310 nan 0.000 0.623 29 N N 1.816 120.427 118.700 -0.148 0.000 2.725 29 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 29 N C -0.524 174.959 175.510 -0.045 0.000 1.103 29 N CA 1.673 54.672 53.050 -0.086 0.000 0.707 29 N CB -1.311 37.130 38.487 -0.077 0.000 1.043 29 N HN 0.936 nan 8.380 nan 0.000 0.553 30 K N -0.794 119.576 120.400 -0.050 0.000 2.426 30 K HA 0.535 4.855 4.320 -0.000 0.000 0.251 30 K C -1.170 175.452 176.600 0.038 0.000 0.941 30 K CA -0.833 55.449 56.287 -0.007 0.000 0.808 30 K CB 1.547 34.026 32.500 -0.035 0.000 1.265 30 K HN -0.066 nan 8.250 nan 0.000 0.432 31 F N 4.402 124.307 119.950 -0.075 0.000 2.385 31 F HA 0.393 4.920 4.527 -0.000 0.000 0.360 31 F C -2.146 173.616 175.800 -0.063 0.000 1.122 31 F CA -2.463 55.491 58.000 -0.076 0.000 1.090 31 F CB 1.055 40.018 39.000 -0.061 0.000 1.150 31 F HN 0.460 nan 8.300 nan 0.000 0.472 32 P HA 0.119 nan 4.420 nan 0.000 0.271 32 P C 0.014 177.000 177.300 -0.524 0.000 1.226 32 P CA -0.050 62.784 63.100 -0.445 0.000 0.765 32 P CB 0.950 32.417 31.700 -0.389 0.000 0.835 33 T N -1.769 112.645 114.554 -0.234 0.000 3.044 33 T HA 0.085 4.435 4.350 -0.000 0.000 0.260 33 T C 0.548 175.205 174.700 -0.072 0.000 1.019 33 T CA -0.080 61.942 62.100 -0.130 0.000 0.921 33 T CB 0.000 68.859 68.868 -0.015 0.000 1.053 33 T HN 0.422 nan 8.240 nan 0.000 0.533 34 D N 0.432 120.794 120.400 -0.064 0.000 3.535 34 D HA 0.114 4.754 4.640 -0.000 0.000 0.189 34 D C 0.041 176.347 176.300 0.010 0.000 1.133 34 D CA -0.764 53.235 54.000 -0.002 0.000 1.280 34 D CB -0.804 40.016 40.800 0.034 0.000 1.013 34 D HN 0.116 nan 8.370 nan 0.000 0.328 35 Y N 1.013 121.280 120.300 -0.055 0.000 2.721 35 Y HA 0.292 4.842 4.550 -0.000 0.000 0.329 35 Y C -0.176 175.684 175.900 -0.066 0.000 1.211 35 Y CA 0.296 58.368 58.100 -0.046 0.000 1.512 35 Y CB -0.053 38.391 38.460 -0.026 0.000 1.249 35 Y HN 0.106 nan 8.280 nan 0.000 0.549 36 I N 9.561 129.693 120.570 -0.731 0.000 2.418 36 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 36 I C -2.140 173.428 176.117 -0.915 0.000 1.008 36 I CA -2.224 58.675 61.300 -0.669 0.000 1.104 36 I CB 1.709 39.490 38.000 -0.365 0.000 1.264 36 I HN 0.538 nan 8.210 nan 0.000 0.438 37 P HA 0.159 nan 4.420 nan 0.000 0.274 37 P C 0.587 177.796 177.300 -0.152 0.000 1.231 37 P CA -0.217 62.663 63.100 -0.367 0.000 0.790 37 P CB 0.902 32.598 31.700 -0.007 0.000 0.951 38 T N 0.029 114.554 114.554 -0.048 0.000 2.665 38 T HA -0.044 4.306 4.350 -0.000 0.000 0.268 38 T C 0.905 175.626 174.700 0.035 0.000 1.035 38 T CA 1.150 63.252 62.100 0.003 0.000 1.151 38 T CB -0.176 68.715 68.868 0.038 0.000 0.862 38 T HN 0.254 nan 8.240 nan 0.000 0.438 39 V N 1.349 121.299 119.914 0.060 0.000 2.569 39 V HA 0.429 4.549 4.120 -0.000 0.000 0.301 39 V C -0.800 175.371 176.094 0.129 0.000 1.044 39 V CA -1.338 61.019 62.300 0.095 0.000 0.874 39 V CB 1.784 33.655 31.823 0.080 0.000 1.002 39 V HN 0.312 nan 8.190 nan 0.000 0.424 40 F N 3.832 123.774 119.950 -0.014 0.000 2.506 40 F HA 0.266 4.793 4.527 -0.000 0.000 0.351 40 F C 0.829 176.612 175.800 -0.028 0.000 1.136 40 F CA -0.291 57.695 58.000 -0.023 0.000 1.298 40 F CB 0.493 39.473 39.000 -0.032 0.000 1.145 40 F HN 0.566 nan 8.300 nan 0.000 0.593 41 D N 3.375 123.342 120.400 -0.721 0.000 2.493 41 D HA -0.034 4.606 4.640 -0.000 0.000 0.240 41 D C -0.259 175.664 176.300 -0.629 0.000 1.142 41 D CA 0.173 53.803 54.000 -0.615 0.000 0.872 41 D CB -0.049 40.386 40.800 -0.609 0.000 1.173 41 D HN 0.651 nan 8.370 nan 0.000 0.467 42 N N 1.723 120.141 118.700 -0.470 0.000 2.454 42 N HA 0.110 4.850 4.740 -0.000 0.000 0.254 42 N C -0.997 174.349 175.510 -0.273 0.000 1.228 42 N CA -0.133 52.636 53.050 -0.469 0.000 0.900 42 N CB 0.416 38.337 38.487 -0.943 0.000 1.089 42 N HN 0.253 nan 8.380 nan 0.000 0.449 43 F N 1.541 121.339 119.950 -0.253 0.000 2.556 43 F HA 0.533 5.059 4.527 -0.000 0.000 0.314 43 F C -0.792 174.992 175.800 -0.028 0.000 1.106 43 F CA -0.590 57.336 58.000 -0.124 0.000 0.911 43 F CB 1.719 40.725 39.000 0.011 0.000 1.190 43 F HN 0.777 nan 8.300 nan 0.000 0.448 44 S N 4.603 119.978 115.700 -0.541 0.000 2.536 44 S HA 0.962 5.432 4.470 -0.000 0.000 0.287 44 S C -1.280 173.040 174.600 -0.466 0.000 1.101 44 S CA -0.318 57.716 58.200 -0.276 0.000 0.950 44 S CB 1.694 64.810 63.200 -0.139 0.000 1.056 44 S HN 1.371 nan 8.310 nan 0.000 0.481 45 A N 2.642 125.403 122.820 -0.098 0.000 2.517 45 A HA 0.624 4.944 4.320 -0.000 0.000 0.297 45 A C -0.906 176.716 177.584 0.062 0.000 1.050 45 A CA -1.044 50.988 52.037 -0.009 0.000 0.694 45 A CB 0.826 19.978 19.000 0.254 0.000 1.277 45 A HN 0.918 nan 8.150 nan 0.000 0.400 46 N N 0.757 119.478 118.700 0.035 0.000 2.442 46 N HA 0.427 5.167 4.740 -0.000 0.000 0.265 46 N C -0.328 175.222 175.510 0.067 0.000 1.138 46 N CA -0.173 52.906 53.050 0.048 0.000 0.956 46 N CB 1.193 39.696 38.487 0.026 0.000 1.067 46 N HN 0.414 nan 8.380 nan 0.000 0.474 47 V N 0.972 120.935 119.914 0.082 0.000 2.881 47 V HA 0.667 4.787 4.120 -0.000 0.000 0.316 47 V C 0.645 176.777 176.094 0.063 0.000 1.070 47 V CA -1.051 61.301 62.300 0.088 0.000 0.976 47 V CB 1.556 33.457 31.823 0.131 0.000 1.038 47 V HN 0.705 nan 8.190 nan 0.000 0.446 55 N N 2.031 120.779 118.700 0.079 0.000 2.420 55 N HA 0.374 5.114 4.740 -0.000 0.000 0.249 55 N C -1.065 174.519 175.510 0.124 0.000 1.033 55 N CA -0.268 52.839 53.050 0.095 0.000 0.944 55 N CB 1.326 39.876 38.487 0.105 0.000 1.113 55 N HN 0.878 nan 8.380 nan 0.000 0.502 56 L N 3.882 125.185 121.223 0.133 0.000 2.260 56 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 56 L C 0.361 177.351 176.870 0.200 0.000 1.057 56 L CA -0.352 54.590 54.840 0.170 0.000 0.811 56 L CB 0.766 42.945 42.059 0.200 0.000 1.184 56 L HN 0.524 nan 8.230 nan 0.000 0.429 57 G N 6.555 115.493 108.800 0.231 0.000 2.335 57 G HA2 0.546 4.506 3.960 -0.000 0.000 0.314 57 G HA3 0.546 4.506 3.960 -0.000 0.000 0.314 57 G C -1.019 174.108 174.900 0.379 0.000 1.129 57 G CA -0.538 44.738 45.100 0.294 0.000 0.912 57 G HN 0.570 nan 8.290 nan 0.000 0.443 58 L N 2.146 123.582 121.223 0.355 0.000 2.305 58 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 58 L C -1.018 176.053 176.870 0.335 0.000 1.013 58 L CA -0.803 54.242 54.840 0.342 0.000 0.819 58 L CB 1.716 43.913 42.059 0.231 0.000 1.227 58 L HN 0.455 nan 8.230 nan 0.000 0.417 59 W N 2.125 123.508 121.300 0.139 0.000 2.587 59 W HA 0.387 5.047 4.660 -0.000 0.000 0.324 59 W C 0.010 176.621 176.519 0.154 0.000 1.040 59 W CA -0.350 57.076 57.345 0.134 0.000 1.222 59 W CB 1.532 31.064 29.460 0.121 0.000 1.381 59 W HN 0.308 nan 8.180 nan 0.000 0.483 60 D N 0.913 121.501 120.400 0.313 0.000 2.387 60 D HA 0.648 5.288 4.640 -0.000 0.000 0.255 60 D C -0.254 176.206 176.300 0.268 0.000 1.081 60 D CA -0.033 54.120 54.000 0.255 0.000 0.994 60 D CB 1.642 42.570 40.800 0.213 0.000 1.127 60 D HN 0.311 nan 8.370 nan 0.000 0.513 61 T N -2.071 112.613 114.554 0.217 0.000 2.864 61 T HA 0.832 5.182 4.350 -0.000 0.000 0.299 61 T C -1.179 173.625 174.700 0.173 0.000 1.166 61 T CA -0.934 61.305 62.100 0.232 0.000 1.007 61 T CB 1.415 70.454 68.868 0.286 0.000 1.219 61 T HN 0.460 nan 8.240 nan 0.000 0.506 62 A N 0.440 123.366 122.820 0.176 0.000 2.455 62 A HA 0.904 5.224 4.320 -0.000 0.000 0.300 62 A C 0.392 178.080 177.584 0.173 0.000 1.040 62 A CA -0.424 51.704 52.037 0.151 0.000 0.697 62 A CB 1.283 20.351 19.000 0.112 0.000 1.265 62 A HN 1.417 nan 8.150 nan 0.000 0.407 74 S N -1.148 114.612 115.700 0.099 0.000 2.515 74 S HA -0.074 4.396 4.470 -0.000 0.000 0.231 74 S C 1.787 176.459 174.600 0.120 0.000 0.987 74 S CA 1.561 59.823 58.200 0.103 0.000 0.936 74 S CB -0.731 62.730 63.200 0.435 0.000 0.766 74 S HN 0.801 nan 8.310 nan 0.000 0.528 75 Y N 1.931 122.224 120.300 -0.013 0.000 2.457 75 Y HA 0.278 4.828 4.550 -0.000 0.000 0.292 75 Y C 1.371 177.271 175.900 -0.000 0.000 1.125 75 Y CA -0.730 57.442 58.100 0.120 0.000 1.254 75 Y CB -0.661 37.916 38.460 0.196 0.000 1.012 75 Y HN 0.218 nan 8.280 nan 0.000 0.555 76 R N 0.603 121.145 120.500 0.070 0.000 2.486 76 R HA 0.111 4.451 4.340 -0.000 0.000 0.303 76 R C 1.289 177.527 176.300 -0.103 0.000 0.958 76 R CA 1.007 57.099 56.100 -0.013 0.000 1.077 76 R CB -0.484 29.788 30.300 -0.047 0.000 0.921 76 R HN 0.548 nan 8.270 nan 0.000 0.406 77 G N 1.697 110.473 108.800 -0.041 0.000 2.153 77 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.252 77 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.252 77 G C 0.278 175.132 174.900 -0.077 0.000 0.994 77 G CA 0.108 45.183 45.100 -0.042 0.000 0.698 77 G HN 0.875 nan 8.290 nan 0.000 0.521 78 A N -0.146 122.571 122.820 -0.171 0.000 2.520 78 A HA 0.513 4.833 4.320 -0.000 0.000 0.245 78 A C 1.160 178.573 177.584 -0.285 0.000 1.072 78 A CA 0.820 52.643 52.037 -0.358 0.000 0.761 78 A CB 0.316 18.869 19.000 -0.746 0.000 1.004 78 A HN 0.260 nan 8.150 nan 0.000 0.499 79 D N 0.634 120.881 120.400 -0.255 0.000 2.327 79 D HA 0.207 4.847 4.640 -0.000 0.000 0.205 79 D C 0.079 176.229 176.300 -0.250 0.000 0.989 79 D CA 1.080 54.960 54.000 -0.200 0.000 0.873 79 D CB 0.410 41.105 40.800 -0.176 0.000 0.955 79 D HN 0.553 nan 8.370 nan 0.000 0.515 80 I N -0.498 119.841 120.570 -0.386 0.000 2.828 80 I HA 0.226 4.396 4.170 -0.000 0.000 0.295 80 I C -1.820 173.987 176.117 -0.517 0.000 1.459 80 I CA -0.655 60.446 61.300 -0.332 0.000 1.015 80 I CB 1.818 39.729 38.000 -0.148 0.000 1.345 80 I HN -0.379 nan 8.210 nan 0.000 0.449 81 F N 5.876 125.782 119.950 -0.074 0.000 2.469 81 F HA 0.577 5.104 4.527 -0.000 0.000 0.332 81 F C -0.145 175.599 175.800 -0.095 0.000 1.103 81 F CA -0.811 57.129 58.000 -0.100 0.000 0.979 81 F CB 1.914 40.830 39.000 -0.139 0.000 1.137 81 F HN -0.041 nan 8.300 nan 0.000 0.463 82 V N 5.029 124.994 119.914 0.086 0.000 2.348 82 V HA 0.257 4.377 4.120 -0.000 0.000 0.270 82 V C -0.636 175.434 176.094 -0.040 0.000 1.037 82 V CA -0.535 61.745 62.300 -0.034 0.000 0.872 82 V CB 1.125 32.870 31.823 -0.129 0.000 1.002 82 V HN 0.473 nan 8.190 nan 0.000 0.464 83 L N 6.402 127.594 121.223 -0.052 0.000 2.277 83 L HA 0.825 5.165 4.340 -0.000 0.000 0.284 83 L C 0.255 177.077 176.870 -0.080 0.000 1.028 83 L CA -0.247 54.529 54.840 -0.107 0.000 0.835 83 L CB 0.769 42.792 42.059 -0.060 0.000 1.215 83 L HN 0.644 nan 8.230 nan 0.000 0.425 84 A N 5.197 127.925 122.820 -0.154 0.000 2.324 84 A HA 0.811 5.131 4.320 -0.000 0.000 0.330 84 A C -0.908 176.662 177.584 -0.024 0.000 1.165 84 A CA -0.470 51.489 52.037 -0.130 0.000 0.813 84 A CB 0.528 19.431 19.000 -0.161 0.000 1.197 84 A HN 0.744 nan 8.150 nan 0.000 0.484 85 F N 0.545 120.479 119.950 -0.027 0.000 2.620 85 F HA 0.785 5.312 4.527 -0.000 0.000 0.320 85 F C 0.001 175.833 175.800 0.053 0.000 1.069 85 F CA -0.969 57.050 58.000 0.031 0.000 0.953 85 F CB 1.409 40.461 39.000 0.087 0.000 1.322 85 F HN 0.445 nan 8.300 nan 0.000 0.479 86 S N 1.838 117.626 115.700 0.148 0.000 2.513 86 S HA 0.360 4.830 4.470 -0.000 0.000 0.276 86 S C 0.726 175.420 174.600 0.157 0.000 1.254 86 S CA -0.708 57.509 58.200 0.028 0.000 1.053 86 S CB 0.551 63.790 63.200 0.064 0.000 0.958 86 S HN 0.817 nan 8.310 nan 0.000 0.491 87 L N 4.563 125.788 121.223 0.002 0.000 2.450 87 L HA 0.001 4.341 4.340 -0.000 0.000 0.224 87 L C 1.606 178.545 176.870 0.115 0.000 1.149 87 L CA 0.962 55.883 54.840 0.134 0.000 0.816 87 L CB -0.483 41.589 42.059 0.021 0.000 0.932 87 L HN 0.826 nan 8.230 nan 0.000 0.449 88 I N -5.577 115.019 120.570 0.043 0.000 3.941 88 I HA 0.205 4.375 4.170 -0.000 0.000 0.335 88 I C 0.646 176.805 176.117 0.071 0.000 1.402 88 I CA -0.154 61.158 61.300 0.020 0.000 1.112 88 I CB 0.564 38.468 38.000 -0.161 0.000 1.043 88 I HN -0.049 nan 8.210 nan 0.000 0.395 89 S N 1.159 116.933 115.700 0.123 0.000 2.718 89 S HA 0.387 4.857 4.470 -0.000 0.000 0.294 89 S C 0.700 175.397 174.600 0.161 0.000 1.157 89 S CA -0.701 57.576 58.200 0.128 0.000 1.121 89 S CB 0.939 64.218 63.200 0.131 0.000 1.015 89 S HN 0.304 nan 8.310 nan 0.000 0.479 90 K N 2.676 123.132 120.400 0.092 0.000 2.211 90 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 90 K C 2.223 178.897 176.600 0.124 0.000 1.050 90 K CA 1.214 57.535 56.287 0.057 0.000 0.945 90 K CB -0.171 32.319 32.500 -0.017 0.000 0.732 90 K HN 0.704 nan 8.250 nan 0.000 0.451 91 A N 1.681 124.571 122.820 0.116 0.000 1.865 91 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 91 A C 2.248 179.932 177.584 0.167 0.000 1.191 91 A CA 2.463 54.573 52.037 0.122 0.000 0.623 91 A CB -0.817 18.244 19.000 0.102 0.000 0.826 91 A HN 0.426 nan 8.150 nan 0.000 0.444 92 S N -1.945 113.880 115.700 0.207 0.000 2.402 92 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 92 S C 1.930 176.698 174.600 0.281 0.000 1.021 92 S CA 1.348 59.707 58.200 0.264 0.000 0.974 92 S CB -0.808 62.559 63.200 0.278 0.000 0.800 92 S HN 0.648 nan 8.310 nan 0.000 0.484 93 Y N 2.584 122.922 120.300 0.063 0.000 2.145 93 Y HA -0.083 4.467 4.550 -0.000 0.000 0.286 93 Y C 2.457 178.274 175.900 -0.139 0.000 1.145 93 Y CA 2.000 59.957 58.100 -0.239 0.000 1.148 93 Y CB -0.217 38.028 38.460 -0.359 0.000 0.981 93 Y HN 0.164 nan 8.280 nan 0.000 0.507 94 E N 0.303 120.631 120.200 0.214 0.000 2.153 94 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 94 E C 1.666 178.290 176.600 0.039 0.000 0.988 94 E CA 0.926 57.390 56.400 0.106 0.000 0.811 94 E CB -0.490 29.282 29.700 0.121 0.000 0.746 94 E HN 0.543 nan 8.360 nan 0.000 0.466 95 N N 0.603 119.361 118.700 0.096 0.000 2.453 95 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 95 N C 1.839 177.470 175.510 0.200 0.000 1.041 95 N CA 0.334 53.455 53.050 0.119 0.000 0.900 95 N CB -0.124 38.484 38.487 0.201 0.000 0.961 95 N HN 0.008 nan 8.380 nan 0.000 0.443 96 V N 1.127 121.142 119.914 0.169 0.000 2.295 96 V HA -0.191 3.928 4.120 -0.000 0.000 0.246 96 V C 2.277 178.394 176.094 0.038 0.000 1.049 96 V CA 1.286 63.672 62.300 0.144 0.000 1.024 96 V CB -0.421 31.350 31.823 -0.087 0.000 0.648 96 V HN 0.241 nan 8.190 nan 0.000 0.447 97 L N -0.695 120.489 121.223 -0.064 0.000 2.044 97 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 97 L C 2.512 179.358 176.870 -0.040 0.000 1.075 97 L CA 1.665 56.468 54.840 -0.061 0.000 0.747 97 L CB -0.531 41.478 42.059 -0.083 0.000 0.903 97 L HN 0.234 nan 8.230 nan 0.000 0.435 98 K N -0.574 119.802 120.400 -0.040 0.000 2.243 98 K HA -0.091 4.229 4.320 -0.000 0.000 0.201 98 K C 2.005 178.540 176.600 -0.108 0.000 1.051 98 K CA 0.727 56.979 56.287 -0.058 0.000 0.970 98 K CB 0.252 32.726 32.500 -0.043 0.000 0.755 98 K HN 0.153 nan 8.250 nan 0.000 0.465 99 K N -0.716 119.585 120.400 -0.166 0.000 2.412 99 K HA 0.029 4.349 4.320 -0.000 0.000 0.201 99 K C 1.286 177.637 176.600 -0.414 0.000 1.275 99 K CA -0.063 56.005 56.287 -0.365 0.000 0.910 99 K CB 0.128 32.285 32.500 -0.571 0.000 1.346 99 K HN 0.045 nan 8.250 nan 0.000 0.490 100 W N 1.165 122.460 121.300 -0.008 0.000 2.481 100 W HA -0.005 4.655 4.660 -0.000 0.000 0.293 100 W C 2.157 178.649 176.519 -0.045 0.000 1.201 100 W CA 0.055 57.390 57.345 -0.017 0.000 1.328 100 W CB 0.070 29.517 29.460 -0.022 0.000 1.112 100 W HN 0.022 nan 8.180 nan 0.000 0.546 101 M N 0.089 119.769 119.600 0.133 0.000 2.086 101 M HA -0.079 4.401 4.480 -0.000 0.000 0.261 101 M C -0.691 175.617 176.300 0.014 0.000 1.067 101 M CA 1.507 56.837 55.300 0.049 0.000 1.116 101 M CB -2.697 29.911 32.600 0.013 0.000 1.348 101 M HN -0.206 nan 8.290 nan 0.000 0.407 102 P HA -0.177 nan 4.420 nan 0.000 0.214 102 P C 1.473 178.760 177.300 -0.023 0.000 1.163 102 P CA 1.421 64.495 63.100 -0.043 0.000 0.889 102 P CB -0.043 31.613 31.700 -0.073 0.000 0.790 103 E N -0.557 119.655 120.200 0.020 0.000 2.058 103 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 103 E C 1.936 178.677 176.600 0.234 0.000 0.997 103 E CA 1.241 57.736 56.400 0.160 0.000 0.801 103 E CB -1.001 28.811 29.700 0.188 0.000 0.746 103 E HN 0.128 nan 8.360 nan 0.000 0.450 104 L N -0.638 120.656 121.223 0.119 0.000 2.156 104 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 104 L C 2.585 179.483 176.870 0.047 0.000 1.095 104 L CA 0.826 55.666 54.840 -0.000 0.000 0.770 104 L CB -0.158 41.791 42.059 -0.183 0.000 0.914 104 L HN -0.029 nan 8.230 nan 0.000 0.439 105 R N -0.214 120.300 120.500 0.023 0.000 2.090 105 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 105 R C 2.753 179.035 176.300 -0.030 0.000 1.110 105 R CA 1.314 57.417 56.100 0.006 0.000 0.973 105 R CB -1.306 28.987 30.300 -0.012 0.000 0.869 105 R HN 0.585 nan 8.270 nan 0.000 0.440 106 R N -0.159 120.284 120.500 -0.096 0.000 2.073 106 R HA 0.016 4.356 4.340 -0.000 0.000 0.234 106 R C 2.049 178.142 176.300 -0.346 0.000 1.134 106 R CA 2.194 58.113 56.100 -0.301 0.000 0.952 106 R CB -0.971 29.024 30.300 -0.509 0.000 0.850 106 R HN 0.515 nan 8.270 nan 0.000 0.433 107 F N -1.419 118.590 119.950 0.098 0.000 2.694 107 F HA 0.567 5.094 4.527 -0.000 0.000 0.292 107 F C 1.373 177.294 175.800 0.202 0.000 1.121 107 F CA -0.026 58.064 58.000 0.149 0.000 1.352 107 F CB 0.940 40.055 39.000 0.191 0.000 1.107 107 F HN 0.309 nan 8.300 nan 0.000 0.597 108 A N 0.392 123.414 122.820 0.337 0.000 3.355 108 A HA 0.414 4.734 4.320 -0.000 0.000 0.290 108 A C -1.757 175.951 177.584 0.207 0.000 0.973 108 A CA -0.933 51.293 52.037 0.315 0.000 0.933 108 A CB -0.359 18.954 19.000 0.523 0.000 1.138 108 A HN -0.083 nan 8.150 nan 0.000 0.490 109 P HA -0.201 nan 4.420 nan 0.000 0.217 109 P C 0.515 177.862 177.300 0.078 0.000 1.162 109 P CA 1.691 64.838 63.100 0.078 0.000 0.901 109 P CB 0.207 31.938 31.700 0.053 0.000 0.793 110 N N -1.623 117.127 118.700 0.082 0.000 2.234 110 N HA 0.110 4.850 4.740 -0.000 0.000 0.227 110 N C -0.641 174.910 175.510 0.068 0.000 1.151 110 N CA -0.105 52.983 53.050 0.063 0.000 0.865 110 N CB 0.159 38.670 38.487 0.041 0.000 1.066 110 N HN -0.067 nan 8.380 nan 0.000 0.515 111 V N 3.277 123.259 119.914 0.114 0.000 2.508 111 V HA 0.213 4.333 4.120 -0.000 0.000 0.281 111 V C -1.628 174.536 176.094 0.118 0.000 1.041 111 V CA -1.296 61.064 62.300 0.101 0.000 1.016 111 V CB 0.685 32.605 31.823 0.162 0.000 0.984 111 V HN 0.145 nan 8.190 nan 0.000 0.478 112 P HA 0.338 nan 4.420 nan 0.000 0.272 112 P C -0.750 176.602 177.300 0.087 0.000 1.240 112 P CA -0.132 62.998 63.100 0.049 0.000 0.791 112 P CB 1.170 32.872 31.700 0.004 0.000 0.978 113 I N 0.214 120.830 120.570 0.076 0.000 2.545 113 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 113 I C -0.378 175.762 176.117 0.038 0.000 1.040 113 I CA -1.228 60.124 61.300 0.086 0.000 1.068 113 I CB 2.466 40.518 38.000 0.086 0.000 1.251 113 I HN -0.034 nan 8.210 nan 0.000 0.424 114 V N 6.349 126.271 119.914 0.013 0.000 2.370 114 V HA 0.304 4.424 4.120 -0.000 0.000 0.283 114 V C -0.244 175.852 176.094 0.002 0.000 1.023 114 V CA -0.605 61.685 62.300 -0.017 0.000 0.857 114 V CB 1.730 33.497 31.823 -0.092 0.000 0.985 114 V HN 0.394 nan 8.190 nan 0.000 0.443 115 L N 7.345 128.612 121.223 0.074 0.000 2.292 115 L HA 0.655 4.995 4.340 -0.000 0.000 0.284 115 L C -0.420 176.546 176.870 0.159 0.000 1.065 115 L CA 0.402 55.340 54.840 0.163 0.000 0.806 115 L CB 1.488 43.707 42.059 0.267 0.000 1.175 115 L HN 0.429 nan 8.230 nan 0.000 0.431 116 V N 4.591 124.532 119.914 0.045 0.000 2.577 116 V HA 0.661 4.781 4.120 -0.000 0.000 0.303 116 V C 0.386 176.225 176.094 -0.424 0.000 1.042 116 V CA -0.473 61.718 62.300 -0.182 0.000 0.872 116 V CB 1.532 33.200 31.823 -0.258 0.000 0.998 116 V HN 0.916 nan 8.190 nan 0.000 0.423 117 G N 2.505 110.967 108.800 -0.564 0.000 2.322 117 G HA2 0.604 4.564 3.960 -0.000 0.000 0.309 117 G HA3 0.604 4.564 3.960 -0.000 0.000 0.309 117 G C 0.045 174.632 174.900 -0.522 0.000 1.121 117 G CA -0.118 44.400 45.100 -0.970 0.000 0.886 117 G HN 0.767 nan 8.290 nan 0.000 0.447 118 T N -0.830 113.451 114.554 -0.455 0.000 2.923 118 T HA 0.533 4.883 4.350 -0.000 0.000 0.281 118 T C 0.341 174.923 174.700 -0.196 0.000 0.995 118 T CA -0.751 61.192 62.100 -0.261 0.000 0.985 118 T CB 1.297 70.052 68.868 -0.189 0.000 1.114 118 T HN 0.644 nan 8.240 nan 0.000 0.548 119 K N -0.254 120.050 120.400 -0.159 0.000 3.167 119 K HA -0.140 4.180 4.320 -0.000 0.000 0.272 119 K C 0.678 177.179 176.600 -0.166 0.000 1.137 119 K CA 0.369 56.562 56.287 -0.157 0.000 0.800 119 K CB -1.673 30.741 32.500 -0.144 0.000 1.253 119 K HN 0.496 nan 8.250 nan 0.000 0.497 120 L N 1.954 123.083 121.223 -0.157 0.000 2.129 120 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 120 L C 2.248 179.042 176.870 -0.127 0.000 1.087 120 L CA 2.570 57.331 54.840 -0.132 0.000 0.757 120 L CB -0.296 41.686 42.059 -0.129 0.000 0.896 120 L HN 0.454 nan 8.230 nan 0.000 0.434 121 D N -1.218 119.092 120.400 -0.150 0.000 2.218 121 D HA -0.242 4.398 4.640 -0.000 0.000 0.204 121 D C 2.034 178.248 176.300 -0.143 0.000 0.976 121 D CA 1.523 55.438 54.000 -0.141 0.000 0.853 121 D CB -0.342 40.356 40.800 -0.170 0.000 0.939 121 D HN 0.473 nan 8.370 nan 0.000 0.481 122 L N -0.309 120.791 121.223 -0.205 0.000 2.145 122 L HA 0.049 4.389 4.340 -0.000 0.000 0.201 122 L C 2.898 179.583 176.870 -0.308 0.000 1.075 122 L CA 0.034 54.678 54.840 -0.327 0.000 0.773 122 L CB -0.419 41.329 42.059 -0.517 0.000 0.936 122 L HN -0.097 nan 8.230 nan 0.000 0.451 123 R N 0.776 121.146 120.500 -0.216 0.000 2.091 123 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 123 R C 1.093 177.396 176.300 0.004 0.000 1.136 123 R CA 1.753 57.805 56.100 -0.079 0.000 0.959 123 R CB -0.376 29.902 30.300 -0.035 0.000 0.856 123 R HN 0.313 nan 8.270 nan 0.000 0.437 124 D N 0.211 120.599 120.400 -0.021 0.000 2.340 124 D HA -0.018 4.622 4.640 -0.000 0.000 0.220 124 D C -0.305 176.008 176.300 0.022 0.000 1.039 124 D CA 0.184 54.187 54.000 0.005 0.000 0.866 124 D CB -0.227 40.564 40.800 -0.016 0.000 0.913 124 D HN 0.247 nan 8.370 nan 0.000 0.523 125 D N 0.246 120.664 120.400 0.031 0.000 2.371 125 D HA 0.038 4.678 4.640 -0.000 0.000 0.256 125 D C 1.141 177.507 176.300 0.110 0.000 1.193 125 D CA -0.003 54.035 54.000 0.063 0.000 0.881 125 D CB 0.828 41.671 40.800 0.072 0.000 1.143 125 D HN -0.208 nan 8.370 nan 0.000 0.473 126 K N 2.272 122.716 120.400 0.073 0.000 2.148 126 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 126 K C 2.029 178.673 176.600 0.072 0.000 1.050 126 K CA 0.956 57.283 56.287 0.065 0.000 0.942 126 K CB 0.074 32.597 32.500 0.038 0.000 0.724 126 K HN 0.596 nan 8.250 nan 0.000 0.446 127 G N 0.201 109.049 108.800 0.080 0.000 2.418 127 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 127 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 127 G C 1.370 176.329 174.900 0.098 0.000 1.158 127 G CA 0.671 45.814 45.100 0.071 0.000 0.771 127 G HN 0.286 nan 8.290 nan 0.000 0.545 128 Y N 0.818 121.153 120.300 0.058 0.000 2.200 128 Y HA 0.054 4.604 4.550 -0.000 0.000 0.290 128 Y C 2.626 178.609 175.900 0.140 0.000 1.137 128 Y CA 1.227 59.401 58.100 0.124 0.000 1.163 128 Y CB -0.104 38.412 38.460 0.094 0.000 0.988 128 Y HN 0.093 nan 8.280 nan 0.000 0.518 129 L N -0.680 120.675 121.223 0.220 0.000 2.093 129 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 129 L C 2.730 179.612 176.870 0.019 0.000 1.085 129 L CA 0.957 55.880 54.840 0.139 0.000 0.755 129 L CB -0.893 41.240 42.059 0.122 0.000 0.904 129 L HN 0.299 nan 8.230 nan 0.000 0.435 130 A N -0.283 122.533 122.820 -0.007 0.000 1.997 130 A HA -0.264 4.056 4.320 -0.000 0.000 0.221 130 A C 1.799 179.297 177.584 -0.143 0.000 1.172 130 A CA 2.276 54.279 52.037 -0.057 0.000 0.645 130 A CB -0.391 18.585 19.000 -0.041 0.000 0.813 130 A HN 0.408 nan 8.150 nan 0.000 0.454 131 D N -1.980 118.263 120.400 -0.262 0.000 2.379 131 D HA 0.113 4.753 4.640 -0.000 0.000 0.208 131 D C -0.313 175.477 176.300 -0.850 0.000 1.065 131 D CA 0.348 54.025 54.000 -0.538 0.000 0.848 131 D CB 0.151 40.560 40.800 -0.652 0.000 0.949 131 D HN 0.526 nan 8.370 nan 0.000 0.509 132 H N -0.602 118.352 119.070 -0.195 0.000 2.934 132 H HA 0.211 4.767 4.556 -0.000 0.000 0.340 132 H C 0.281 175.585 175.328 -0.040 0.000 1.008 132 H CA -0.179 55.777 56.048 -0.153 0.000 1.317 132 H CB 1.928 31.519 29.762 -0.285 0.000 1.670 132 H HN -0.267 nan 8.280 nan 0.000 0.516 133 T N 1.063 115.666 114.554 0.082 0.000 3.037 133 T HA -0.081 4.269 4.350 -0.000 0.000 0.252 133 T C 1.284 176.026 174.700 0.070 0.000 1.073 133 T CA 0.166 62.301 62.100 0.058 0.000 1.091 133 T CB 0.046 68.925 68.868 0.019 0.000 0.935 133 T HN 0.567 nan 8.240 nan 0.000 0.488 134 N N 2.733 121.494 118.700 0.101 0.000 2.878 134 N HA 0.076 4.816 4.740 -0.000 0.000 0.282 134 N C 0.051 175.607 175.510 0.077 0.000 1.284 134 N CA -0.161 52.931 53.050 0.069 0.000 1.053 134 N CB -0.622 37.908 38.487 0.071 0.000 1.382 134 N HN 0.326 nan 8.380 nan 0.000 0.529 135 V N -2.995 116.970 119.914 0.086 0.000 3.096 135 V HA 0.597 4.717 4.120 -0.000 0.000 0.319 135 V C 0.053 176.160 176.094 0.022 0.000 1.103 135 V CA -1.280 61.076 62.300 0.093 0.000 1.016 135 V CB 1.648 33.566 31.823 0.159 0.000 1.090 135 V HN -0.060 nan 8.190 nan 0.000 0.449 136 I N 2.890 123.491 120.570 0.052 0.000 2.315 136 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 136 I C 0.946 177.123 176.117 0.099 0.000 1.006 136 I CA 0.222 61.536 61.300 0.024 0.000 1.265 136 I CB 0.826 38.941 38.000 0.191 0.000 1.387 136 I HN 1.060 nan 8.210 nan 0.000 0.475 137 T N 1.897 116.483 114.554 0.052 0.000 2.849 137 T HA 0.212 4.562 4.350 -0.000 0.000 0.284 137 T C 1.322 176.112 174.700 0.149 0.000 1.004 137 T CA -0.522 61.629 62.100 0.085 0.000 1.021 137 T CB 0.937 69.832 68.868 0.045 0.000 1.013 137 T HN 0.503 nan 8.240 nan 0.000 0.527 138 S N 0.791 116.590 115.700 0.164 0.000 2.383 138 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 138 S C 2.188 176.892 174.600 0.174 0.000 1.030 138 S CA 1.666 60.016 58.200 0.251 0.000 1.002 138 S CB -0.863 62.450 63.200 0.189 0.000 0.829 138 S HN 0.880 nan 8.310 nan 0.000 0.467 139 T N 2.087 116.695 114.554 0.089 0.000 2.777 139 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 139 T C 1.923 176.626 174.700 0.004 0.000 1.040 139 T CA 1.076 63.200 62.100 0.041 0.000 1.141 139 T CB -0.242 68.643 68.868 0.029 0.000 0.868 139 T HN 0.419 nan 8.240 nan 0.000 0.444 140 Q N 0.148 119.953 119.800 0.008 0.000 2.084 140 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 140 Q C 2.681 178.694 176.000 0.022 0.000 0.978 140 Q CA 1.378 57.178 55.803 -0.005 0.000 0.844 140 Q CB -0.408 28.276 28.738 -0.090 0.000 0.898 140 Q HN 0.595 nan 8.270 nan 0.000 0.426 141 G N 0.700 109.472 108.800 -0.047 0.000 2.418 141 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 141 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 141 G C 1.280 175.643 174.900 -0.895 0.000 1.158 141 G CA 1.142 45.955 45.100 -0.479 0.000 0.771 141 G HN 0.342 nan 8.290 nan 0.000 0.545 142 E N 1.133 120.996 120.200 -0.561 0.000 2.110 142 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 142 E C 2.218 178.717 176.600 -0.168 0.000 0.988 142 E CA 1.624 57.858 56.400 -0.278 0.000 0.804 142 E CB -0.422 29.257 29.700 -0.035 0.000 0.745 142 E HN 0.599 nan 8.360 nan 0.000 0.458 143 E N -0.261 119.869 120.200 -0.117 0.000 2.077 143 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 143 E C 2.009 178.550 176.600 -0.098 0.000 0.989 143 E CA 1.096 57.455 56.400 -0.068 0.000 0.800 143 E CB -0.237 29.451 29.700 -0.020 0.000 0.746 143 E HN 0.234 nan 8.360 nan 0.000 0.452 144 L N 1.549 122.677 121.223 -0.159 0.000 2.012 144 L HA -0.197 4.142 4.340 -0.000 0.000 0.210 144 L C 2.357 179.099 176.870 -0.215 0.000 1.073 144 L CA 1.765 56.437 54.840 -0.280 0.000 0.748 144 L CB -0.443 41.260 42.059 -0.593 0.000 0.891 144 L HN -0.023 nan 8.230 nan 0.000 0.431 145 R N -0.201 120.177 120.500 -0.204 0.000 2.094 145 R HA -0.254 4.086 4.340 -0.000 0.000 0.239 145 R C 2.459 178.722 176.300 -0.061 0.000 1.137 145 R CA 2.206 58.248 56.100 -0.097 0.000 0.943 145 R CB -0.352 29.916 30.300 -0.053 0.000 0.850 145 R HN 0.408 nan 8.270 nan 0.000 0.433 146 K N 0.383 120.745 120.400 -0.063 0.000 2.032 146 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 146 K C 2.223 178.797 176.600 -0.042 0.000 1.048 146 K CA 1.960 58.224 56.287 -0.039 0.000 0.927 146 K CB -0.100 32.379 32.500 -0.034 0.000 0.712 146 K HN 0.253 nan 8.250 nan 0.000 0.441 147 Q N 0.674 120.438 119.800 -0.061 0.000 2.096 147 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 147 Q C 1.980 177.947 176.000 -0.055 0.000 0.982 147 Q CA 2.026 57.793 55.803 -0.060 0.000 0.850 147 Q CB -0.108 28.581 28.738 -0.081 0.000 0.901 147 Q HN 0.614 nan 8.270 nan 0.000 0.422 148 I N -4.391 116.141 120.570 -0.063 0.000 3.793 148 I HA 0.343 4.513 4.170 -0.000 0.000 0.315 148 I C 0.930 177.035 176.117 -0.019 0.000 1.275 148 I CA 0.669 61.943 61.300 -0.043 0.000 1.214 148 I CB -0.044 37.926 38.000 -0.050 0.000 1.018 148 I HN 0.259 nan 8.210 nan 0.000 0.439 149 G N 2.030 110.820 108.800 -0.018 0.000 2.198 149 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 149 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 149 G C 0.326 175.231 174.900 0.008 0.000 1.042 149 G CA 0.162 45.260 45.100 -0.003 0.000 0.791 149 G HN 0.952 nan 8.290 nan 0.000 0.502 150 A N -0.515 122.311 122.820 0.010 0.000 2.351 150 A HA 0.851 5.171 4.320 -0.000 0.000 0.257 150 A C 1.624 179.224 177.584 0.028 0.000 1.087 150 A CA 0.799 52.852 52.037 0.026 0.000 0.798 150 A CB 0.687 19.710 19.000 0.039 0.000 1.033 150 A HN 1.748 nan 8.150 nan 0.000 0.488 151 A N 0.899 123.735 122.820 0.026 0.000 2.066 151 A HA 0.474 4.794 4.320 -0.000 0.000 0.218 151 A C 1.082 178.682 177.584 0.026 0.000 1.157 151 A CA 1.722 53.770 52.037 0.019 0.000 0.670 151 A CB -0.401 18.604 19.000 0.007 0.000 0.804 151 A HN 2.301 nan 8.150 nan 0.000 0.453 152 A N -2.501 120.345 122.820 0.043 0.000 2.601 152 A HA 0.555 4.875 4.320 -0.000 0.000 0.291 152 A C -1.677 175.988 177.584 0.135 0.000 1.075 152 A CA -0.413 51.661 52.037 0.062 0.000 0.671 152 A CB 0.487 19.495 19.000 0.013 0.000 1.277 152 A HN 0.796 nan 8.150 nan 0.000 0.417 153 Y N 0.545 120.839 120.300 -0.010 0.000 2.391 153 Y HA 0.793 5.343 4.550 -0.000 0.000 0.341 153 Y C -1.256 174.630 175.900 -0.023 0.000 0.965 153 Y CA -1.387 56.716 58.100 0.005 0.000 1.067 153 Y CB 1.306 39.794 38.460 0.045 0.000 1.199 153 Y HN 0.609 nan 8.280 nan 0.000 0.450 154 I N 5.191 125.452 120.570 -0.515 0.000 2.582 154 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 154 I C -1.019 174.670 176.117 -0.712 0.000 1.066 154 I CA -0.771 60.196 61.300 -0.555 0.000 1.053 154 I CB 2.363 40.173 38.000 -0.317 0.000 1.241 154 I HN 0.538 nan 8.210 nan 0.000 0.421 155 E N 4.909 124.757 120.200 -0.588 0.000 2.156 155 E HA 0.549 4.899 4.350 -0.000 0.000 0.279 155 E C -1.092 175.345 176.600 -0.273 0.000 0.965 155 E CA -0.627 55.523 56.400 -0.418 0.000 0.789 155 E CB 1.912 31.430 29.700 -0.304 0.000 1.098 155 E HN 0.719 nan 8.360 nan 0.000 0.397 156 C N 0.566 119.722 119.300 -0.241 0.000 3.080 156 C HA 0.827 5.287 4.460 -0.000 0.000 0.307 156 C C -0.383 174.510 174.990 -0.161 0.000 1.311 156 C CA -0.888 58.023 59.018 -0.179 0.000 1.533 156 C CB 1.481 29.121 27.740 -0.165 0.000 1.970 156 C HN 0.599 nan 8.230 nan 0.000 0.467 157 S N 0.637 116.253 115.700 -0.139 0.000 2.647 157 S HA 0.503 4.973 4.470 -0.000 0.000 0.300 157 S C 0.548 175.058 174.600 -0.149 0.000 1.129 157 S CA -0.247 57.858 58.200 -0.159 0.000 1.029 157 S CB 1.572 64.663 63.200 -0.181 0.000 1.007 157 S HN 0.859 nan 8.310 nan 0.000 0.484 158 S N 4.019 119.640 115.700 -0.132 0.000 2.428 158 S HA -0.021 4.449 4.470 -0.000 0.000 0.230 158 S C 1.760 176.177 174.600 -0.305 0.000 1.014 158 S CA 0.746 58.916 58.200 -0.051 0.000 0.957 158 S CB -0.136 63.162 63.200 0.164 0.000 0.784 158 S HN 0.808 nan 8.310 nan 0.000 0.499 159 K N 1.222 121.182 120.400 -0.734 0.000 2.057 159 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 159 K C 2.019 178.326 176.600 -0.488 0.000 1.050 159 K CA 1.730 57.322 56.287 -1.158 0.000 0.935 159 K CB -0.175 31.696 32.500 -1.050 0.000 0.715 159 K HN 0.492 nan 8.250 nan 0.000 0.439 160 T N -2.704 111.670 114.554 -0.301 0.000 3.060 160 T HA 0.120 4.470 4.350 -0.000 0.000 0.249 160 T C 0.583 175.217 174.700 -0.109 0.000 1.079 160 T CA 0.139 62.136 62.100 -0.171 0.000 1.013 160 T CB 0.203 68.988 68.868 -0.138 0.000 0.975 160 T HN 0.378 nan 8.240 nan 0.000 0.518 161 Q N -0.465 119.273 119.800 -0.102 0.000 2.324 161 Q HA -0.242 4.098 4.340 -0.000 0.000 0.200 161 Q C 0.227 176.202 176.000 -0.042 0.000 0.645 161 Q CA 1.057 56.831 55.803 -0.047 0.000 1.377 161 Q CB -1.627 27.095 28.738 -0.025 0.000 1.486 161 Q HN 0.828 nan 8.270 nan 0.000 0.796 162 Q N 0.890 120.649 119.800 -0.067 0.000 2.247 162 Q HA -0.009 4.331 4.340 -0.000 0.000 0.288 162 Q C 0.165 176.125 176.000 -0.067 0.000 1.079 162 Q CA 0.978 56.743 55.803 -0.063 0.000 0.932 162 Q CB 0.345 29.037 28.738 -0.076 0.000 1.133 162 Q HN 0.266 nan 8.270 nan 0.000 0.377 163 N N 1.700 120.369 118.700 -0.052 0.000 2.900 163 N HA -0.228 4.512 4.740 -0.000 0.000 0.240 163 N C 0.447 175.922 175.510 -0.057 0.000 0.953 163 N CA 1.062 54.072 53.050 -0.066 0.000 0.950 163 N CB -1.617 36.802 38.487 -0.113 0.000 1.102 163 N HN 0.425 nan 8.380 nan 0.000 0.593 164 V N 0.731 120.641 119.914 -0.007 0.000 2.358 164 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 164 V C 2.456 178.649 176.094 0.165 0.000 1.047 164 V CA 2.264 64.597 62.300 0.055 0.000 1.035 164 V CB -0.351 31.544 31.823 0.120 0.000 0.658 164 V HN 0.426 nan 8.190 nan 0.000 0.452 165 K N 0.574 121.103 120.400 0.215 0.000 2.103 165 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 165 K C 2.100 178.788 176.600 0.148 0.000 1.048 165 K CA 1.564 58.041 56.287 0.315 0.000 0.930 165 K CB -0.328 32.313 32.500 0.235 0.000 0.716 165 K HN 0.434 nan 8.250 nan 0.000 0.444 166 A N 0.531 123.369 122.820 0.030 0.000 2.019 166 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 166 A C 2.152 179.658 177.584 -0.130 0.000 1.164 166 A CA 1.336 53.351 52.037 -0.036 0.000 0.644 166 A CB -0.444 18.520 19.000 -0.059 0.000 0.805 166 A HN 0.173 nan 8.150 nan 0.000 0.449 167 V N -1.208 118.562 119.914 -0.241 0.000 2.255 167 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 167 V C 2.271 178.013 176.094 -0.587 0.000 1.051 167 V CA 2.314 64.313 62.300 -0.501 0.000 1.018 167 V CB -0.899 30.443 31.823 -0.802 0.000 0.641 167 V HN 0.614 nan 8.190 nan 0.000 0.445 168 F N -0.061 119.712 119.950 -0.295 0.000 2.335 168 F HA 0.001 4.528 4.527 -0.000 0.000 0.296 168 F C 2.216 177.922 175.800 -0.156 0.000 1.091 168 F CA 0.897 58.679 58.000 -0.362 0.000 1.399 168 F CB -0.662 37.764 39.000 -0.956 0.000 1.067 168 F HN 0.153 nan 8.300 nan 0.000 0.520 169 D N -0.004 120.437 120.400 0.067 0.000 2.133 169 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 169 D C 2.233 178.538 176.300 0.009 0.000 0.997 169 D CA 1.979 56.019 54.000 0.068 0.000 0.840 169 D CB -0.800 40.040 40.800 0.066 0.000 0.947 169 D HN 0.179 nan 8.370 nan 0.000 0.452 170 T N 0.523 115.050 114.554 -0.045 0.000 2.777 170 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 170 T C 2.026 176.691 174.700 -0.058 0.000 1.040 170 T CA 1.412 63.477 62.100 -0.059 0.000 1.141 170 T CB -0.329 68.484 68.868 -0.091 0.000 0.868 170 T HN 0.205 nan 8.240 nan 0.000 0.444 171 A N 1.262 124.031 122.820 -0.084 0.000 1.883 171 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 171 A C 2.280 179.850 177.584 -0.024 0.000 1.186 171 A CA 1.435 53.435 52.037 -0.062 0.000 0.624 171 A CB -0.882 18.081 19.000 -0.062 0.000 0.822 171 A HN 0.507 nan 8.150 nan 0.000 0.444 172 I N -0.608 119.966 120.570 0.008 0.000 2.179 172 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 172 I C 2.507 178.620 176.117 -0.007 0.000 1.088 172 I CA 1.792 63.100 61.300 0.014 0.000 1.357 172 I CB -0.224 37.806 38.000 0.050 0.000 1.051 172 I HN 0.275 nan 8.210 nan 0.000 0.409 173 K N 0.106 120.503 120.400 -0.006 0.000 2.097 173 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 173 K C 2.032 178.620 176.600 -0.020 0.000 1.049 173 K CA 1.230 57.511 56.287 -0.011 0.000 0.933 173 K CB -0.177 32.319 32.500 -0.007 0.000 0.717 173 K HN 0.153 nan 8.250 nan 0.000 0.442 174 V N 0.892 120.791 119.914 -0.026 0.000 2.295 174 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 174 V C 2.234 178.305 176.094 -0.037 0.000 1.049 174 V CA 1.524 63.807 62.300 -0.028 0.000 1.024 174 V CB -0.375 31.430 31.823 -0.029 0.000 0.648 174 V HN 0.082 nan 8.190 nan 0.000 0.447 175 V N -0.227 119.657 119.914 -0.049 0.000 2.343 175 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 175 V C 2.289 178.343 176.094 -0.067 0.000 1.051 175 V CA 1.866 64.123 62.300 -0.070 0.000 1.036 175 V CB -0.539 31.227 31.823 -0.096 0.000 0.654 175 V HN 0.447 nan 8.190 nan 0.000 0.451 176 L N -0.745 120.447 121.223 -0.051 0.000 2.217 176 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 176 L C 1.437 178.287 176.870 -0.033 0.000 1.107 176 L CA 0.687 55.501 54.840 -0.043 0.000 0.783 176 L CB -0.337 41.705 42.059 -0.029 0.000 0.919 176 L HN 0.425 nan 8.230 nan 0.000 0.442 177 Q N 0.000 119.784 119.800 -0.027 0.000 2.315 177 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 177 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 177 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 177 Q HN 0.000 nan 8.270 nan 0.000 0.481