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 3i9c_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 0.001 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 3 L N -0.015 121.212 121.223 0.006 0.000 7.036 3 L HA -0.350 3.990 4.340 0.000 0.000 0.055 3 L C 0.829 177.691 176.870 -0.012 0.000 1.497 3 L CA 1.956 56.801 54.840 0.008 0.000 1.662 3 L CB -1.378 40.699 42.059 0.030 0.000 2.723 3 L HN 0.327 nan 8.230 nan 0.000 1.084 4 D N -3.298 117.092 120.400 -0.016 0.000 2.203 4 D HA 0.195 4.835 4.640 0.000 0.000 0.086 4 D C -0.307 175.962 176.300 -0.053 0.000 1.493 4 D CA 0.933 54.909 54.000 -0.040 0.000 1.159 4 D CB 0.690 41.475 40.800 -0.026 0.000 2.735 4 D HN 0.412 nan 8.370 nan 0.000 0.214 5 V N 0.591 120.496 119.914 -0.015 0.000 3.681 5 V HA -0.144 3.976 4.120 0.000 0.000 0.525 5 V C 1.273 177.362 176.094 -0.009 0.000 0.682 5 V CA 0.921 63.223 62.300 0.003 0.000 2.083 5 V CB -1.288 30.544 31.823 0.014 0.000 2.492 5 V HN 0.581 nan 8.190 nan 0.000 0.515 6 A N -0.028 122.803 122.820 0.019 0.000 1.919 6 A HA 0.303 4.623 4.320 0.000 0.000 0.211 6 A C 1.614 179.214 177.584 0.026 0.000 1.310 6 A CA 1.244 53.294 52.037 0.022 0.000 0.651 6 A CB -0.295 18.727 19.000 0.036 0.000 0.996 6 A HN 1.234 nan 8.150 nan 0.000 0.479 7 L N -0.035 121.231 121.223 0.072 0.000 2.349 7 L HA -0.186 4.154 4.340 0.000 0.000 0.220 7 L C 2.373 179.231 176.870 -0.020 0.000 1.130 7 L CA 1.808 56.724 54.840 0.127 0.000 0.791 7 L CB -0.147 42.080 42.059 0.281 0.000 0.918 7 L HN 0.519 nan 8.230 nan 0.000 0.444 8 K N -0.203 120.059 120.400 -0.229 0.000 2.057 8 K HA -0.160 4.160 4.320 0.000 0.000 0.206 8 K C 2.128 178.661 176.600 -0.112 0.000 1.050 8 K CA 1.254 57.203 56.287 -0.562 0.000 0.935 8 K CB 0.069 32.246 32.500 -0.538 0.000 0.715 8 K HN 0.335 nan 8.250 nan 0.000 0.439 9 R N 0.049 120.541 120.500 -0.014 0.000 2.127 9 R HA 0.040 4.380 4.340 0.000 0.000 0.217 9 R C 2.119 178.472 176.300 0.089 0.000 1.074 9 R CA 0.404 56.547 56.100 0.072 0.000 0.991 9 R CB -0.096 30.219 30.300 0.025 0.000 0.895 9 R HN -0.053 nan 8.270 nan 0.000 0.450 10 K N 0.519 120.963 120.400 0.074 0.000 2.442 10 K HA -0.161 4.159 4.320 0.000 0.000 0.199 10 K C 1.198 177.870 176.600 0.121 0.000 1.044 10 K CA 1.134 57.474 56.287 0.088 0.000 0.941 10 K CB -0.003 32.557 32.500 0.100 0.000 0.759 10 K HN 0.225 nan 8.250 nan 0.000 0.472 11 Y N -0.507 119.779 120.300 -0.024 0.000 2.226 11 Y HA -0.129 4.421 4.550 0.000 0.000 0.281 11 Y C 1.867 177.705 175.900 -0.103 0.000 1.107 11 Y CA 1.107 59.157 58.100 -0.083 0.000 1.109 11 Y CB -0.727 37.592 38.460 -0.235 0.000 1.047 11 Y HN -0.083 nan 8.280 nan 0.000 0.494 12 Y N 1.746 122.013 120.300 -0.055 0.000 2.139 12 Y HA -0.228 4.322 4.550 0.000 0.000 0.282 12 Y C 0.926 176.738 175.900 -0.147 0.000 1.179 12 Y CA 1.868 59.879 58.100 -0.148 0.000 1.161 12 Y CB -0.530 37.926 38.460 -0.006 0.000 0.970 12 Y HN 0.319 nan 8.280 nan 0.000 0.511 13 E N 0.258 120.496 120.200 0.063 0.000 2.400 13 E HA 0.292 4.642 4.350 0.000 0.000 0.232 13 E C -0.024 176.571 176.600 -0.009 0.000 0.988 13 E CA 0.160 56.571 56.400 0.017 0.000 0.823 13 E CB 1.174 30.893 29.700 0.032 0.000 1.246 13 E HN 0.561 nan 8.360 nan 0.000 0.441 14 E N 1.071 121.246 120.200 -0.042 0.000 3.112 14 E HA -0.195 4.155 4.350 0.000 0.000 0.142 14 E C 0.459 177.027 176.600 -0.054 0.000 0.663 14 E CA 0.709 57.089 56.400 -0.033 0.000 2.917 14 E CB -0.960 28.738 29.700 -0.005 0.000 1.914 14 E HN 0.228 nan 8.360 nan 0.000 0.778 15 V N 1.742 121.614 119.914 -0.070 0.000 2.591 15 V HA -0.048 4.072 4.120 0.000 0.000 0.249 15 V C 2.332 178.314 176.094 -0.187 0.000 1.053 15 V CA 2.055 64.315 62.300 -0.067 0.000 1.068 15 V CB -0.525 31.318 31.823 0.033 0.000 0.689 15 V HN 0.190 nan 8.190 nan 0.000 0.462 16 R N 1.278 121.548 120.500 -0.383 0.000 2.092 16 R HA -0.059 4.281 4.340 0.000 0.000 0.231 16 R C -0.075 176.128 176.300 -0.161 0.000 1.119 16 R CA 1.824 57.661 56.100 -0.437 0.000 0.970 16 R CB -1.351 28.625 30.300 -0.541 0.000 0.864 16 R HN 0.485 nan 8.270 nan 0.000 0.440 17 P HA -0.031 nan 4.420 nan 0.000 0.226 17 P C 0.456 177.723 177.300 -0.056 0.000 1.161 17 P CA 0.836 63.899 63.100 -0.062 0.000 0.804 17 P CB 0.217 31.885 31.700 -0.054 0.000 0.829 18 E N 0.284 120.450 120.200 -0.058 0.000 2.401 18 E HA -0.095 4.255 4.350 0.000 0.000 0.199 18 E C 1.770 178.321 176.600 -0.083 0.000 1.023 18 E CA 0.866 57.229 56.400 -0.062 0.000 0.859 18 E CB -0.838 28.840 29.700 -0.037 0.000 0.780 18 E HN 0.231 nan 8.360 nan 0.000 0.523 19 L N -0.457 120.748 121.223 -0.030 0.000 2.575 19 L HA 0.100 4.440 4.340 0.000 0.000 0.228 19 L C 1.493 178.357 176.870 -0.011 0.000 1.075 19 L CA -0.181 54.674 54.840 0.024 0.000 0.867 19 L CB -0.001 42.211 42.059 0.256 0.000 1.097 19 L HN 0.166 nan 8.230 nan 0.000 0.485 20 I N 0.298 120.871 120.570 0.005 0.000 2.454 20 I HA -0.224 3.946 4.170 0.000 0.000 0.254 20 I C 2.443 178.503 176.117 -0.094 0.000 1.156 20 I CA 1.312 62.614 61.300 0.002 0.000 1.433 20 I CB -1.010 36.992 38.000 0.002 0.000 1.082 20 I HN 0.356 nan 8.210 nan 0.000 0.432 21 R N 0.883 121.306 120.500 -0.128 0.000 2.029 21 R HA 0.007 4.347 4.340 0.000 0.000 0.210 21 R C 2.390 178.521 176.300 -0.283 0.000 1.272 21 R CA 0.141 56.142 56.100 -0.166 0.000 0.998 21 R CB -0.090 30.125 30.300 -0.141 0.000 0.823 21 R HN -0.067 nan 8.270 nan 0.000 0.481 22 R N -0.361 119.903 120.500 -0.394 0.000 2.323 22 R HA -0.243 4.097 4.340 0.000 0.000 0.259 22 R C 1.789 177.516 176.300 -0.956 0.000 1.104 22 R CA 2.328 57.984 56.100 -0.740 0.000 0.961 22 R CB -0.714 28.968 30.300 -1.031 0.000 0.929 22 R HN 0.437 nan 8.270 nan 0.000 0.457 23 F N -2.126 117.634 119.950 -0.317 0.000 2.817 23 F HA 0.313 4.840 4.527 0.000 0.000 0.333 23 F C 1.057 176.559 175.800 -0.497 0.000 1.085 23 F CA 0.044 57.794 58.000 -0.416 0.000 1.170 23 F CB 0.421 39.082 39.000 -0.565 0.000 1.066 23 F HN 0.104 nan 8.300 nan 0.000 0.564 24 G N 1.791 110.384 108.800 -0.344 0.000 2.220 24 G HA2 -0.320 3.640 3.960 0.000 0.000 0.248 24 G HA3 -0.320 3.640 3.960 0.000 0.000 0.248 24 G C -0.685 174.117 174.900 -0.164 0.000 0.791 24 G CA -0.194 44.778 45.100 -0.213 0.000 1.197 24 G HN 0.297 nan 8.290 nan 0.000 0.336 25 Y N 0.042 120.400 120.300 0.096 0.000 2.319 25 Y HA 0.341 4.891 4.550 0.000 0.000 0.328 25 Y C 1.596 177.531 175.900 0.059 0.000 1.133 25 Y CA -0.324 57.827 58.100 0.085 0.000 1.265 25 Y CB 1.156 39.671 38.460 0.091 0.000 1.218 25 Y HN 0.645 nan 8.280 nan 0.000 0.508 26 Q N 0.178 120.100 119.800 0.204 0.000 2.482 26 Q HA 0.002 4.342 4.340 0.000 0.000 0.209 26 Q C -0.349 175.726 176.000 0.125 0.000 0.961 26 Q CA 0.711 56.590 55.803 0.127 0.000 0.945 26 Q CB 0.156 28.953 28.738 0.097 0.000 1.012 26 Q HN 0.554 nan 8.270 nan 0.000 0.515 27 N N -0.718 118.078 118.700 0.160 0.000 2.321 27 N HA 0.106 4.846 4.740 0.000 0.000 0.290 27 N C -0.041 175.520 175.510 0.086 0.000 1.212 27 N CA -0.110 53.017 53.050 0.128 0.000 0.767 27 N CB 2.207 40.794 38.487 0.167 0.000 1.494 27 N HN -0.018 nan 8.380 nan 0.000 0.479 28 V N 2.491 122.388 119.914 -0.027 0.000 2.626 28 V HA -0.064 4.056 4.120 0.000 0.000 0.252 28 V C 0.899 176.844 176.094 -0.248 0.000 1.067 28 V CA 1.419 63.594 62.300 -0.209 0.000 1.081 28 V CB -0.423 31.138 31.823 -0.436 0.000 0.686 28 V HN 0.701 nan 8.190 nan 0.000 0.468 29 W N -0.296 121.020 121.300 0.027 0.000 2.588 29 W HA 0.235 4.895 4.660 0.000 0.000 0.277 29 W C 2.317 178.789 176.519 -0.079 0.000 1.221 29 W CA 0.481 57.827 57.345 0.002 0.000 1.355 29 W CB -0.389 29.077 29.460 0.011 0.000 1.083 29 W HN 0.109 nan 8.180 nan 0.000 0.581 30 E N 0.732 120.997 120.200 0.108 0.000 2.352 30 E HA -0.193 4.157 4.350 0.000 0.000 0.203 30 E C 0.747 177.019 176.600 -0.547 0.000 1.024 30 E CA 0.546 56.866 56.400 -0.132 0.000 0.842 30 E CB -0.120 29.545 29.700 -0.057 0.000 0.753 30 E HN -0.076 nan 8.360 nan 0.000 0.508 31 V N 1.544 121.216 119.914 -0.404 0.000 2.614 31 V HA 0.060 4.180 4.120 0.000 0.000 0.291 31 V C -2.280 173.716 176.094 -0.164 0.000 1.049 31 V CA -1.728 60.308 62.300 -0.440 0.000 1.038 31 V CB 1.091 32.901 31.823 -0.022 0.000 0.980 31 V HN -0.017 nan 8.190 nan 0.000 0.481 32 P HA 0.102 nan 4.420 nan 0.000 0.257 32 P C -1.026 176.366 177.300 0.153 0.000 1.359 32 P CA 0.479 63.606 63.100 0.045 0.000 1.239 32 P CB -0.258 31.513 31.700 0.118 0.000 1.549 33 R N 3.574 124.152 120.500 0.130 0.000 2.565 33 R HA 0.219 4.559 4.340 0.000 0.000 0.286 33 R C 0.270 176.601 176.300 0.053 0.000 1.256 33 R CA -0.732 55.465 56.100 0.161 0.000 1.238 33 R CB 0.184 30.599 30.300 0.191 0.000 1.153 33 R HN 0.426 nan 8.270 nan 0.000 0.553 34 L N 4.100 125.323 121.223 0.000 0.000 2.700 34 L HA -0.075 4.265 4.340 0.000 0.000 0.276 34 L C -0.386 176.386 176.870 -0.163 0.000 1.200 34 L CA 1.143 55.927 54.840 -0.093 0.000 0.951 34 L CB -0.275 41.705 42.059 -0.131 0.000 1.226 34 L HN 0.681 nan 8.230 nan 0.000 0.489 35 E N 5.521 125.647 120.200 -0.122 0.000 2.314 35 E HA 0.495 4.845 4.350 0.000 0.000 0.272 35 E C -0.952 175.570 176.600 -0.129 0.000 0.884 35 E CA -1.101 55.227 56.400 -0.120 0.000 0.753 35 E CB 1.214 30.893 29.700 -0.035 0.000 1.213 35 E HN 0.456 nan 8.360 nan 0.000 0.432 36 K N 0.645 120.956 120.400 -0.148 0.000 7.219 36 K HA -0.160 4.160 4.320 0.000 0.000 0.683 36 K C -1.650 174.862 176.600 -0.146 0.000 2.548 36 K CA 0.501 56.709 56.287 -0.133 0.000 1.868 36 K CB -0.145 32.303 32.500 -0.087 0.000 1.932 36 K HN 0.493 nan 8.250 nan 0.000 0.297 37 V N 5.136 124.951 119.914 -0.165 0.000 2.733 37 V HA 0.532 4.652 4.120 0.000 0.000 0.306 37 V C -0.647 175.336 176.094 -0.184 0.000 1.084 37 V CA -0.774 61.427 62.300 -0.164 0.000 0.905 37 V CB 1.887 33.601 31.823 -0.182 0.000 1.010 37 V HN 0.529 nan 8.190 nan 0.000 0.424 38 V N 6.476 126.294 119.914 -0.160 0.000 2.715 38 V HA 0.668 4.788 4.120 0.000 0.000 0.310 38 V C -0.628 175.365 176.094 -0.168 0.000 1.054 38 V CA -0.454 61.751 62.300 -0.159 0.000 0.928 38 V CB 1.979 33.734 31.823 -0.113 0.000 1.007 38 V HN 0.748 nan 8.190 nan 0.000 0.437 39 I N 5.883 126.348 120.570 -0.176 0.000 2.493 39 I HA 0.528 4.698 4.170 0.000 0.000 0.298 39 I C -0.254 175.807 176.117 -0.093 0.000 0.998 39 I CA -0.494 60.719 61.300 -0.146 0.000 1.137 39 I CB 1.833 39.722 38.000 -0.185 0.000 1.310 39 I HN 0.756 nan 8.210 nan 0.000 0.445 40 N N 4.744 123.406 118.700 -0.063 0.000 2.406 40 N HA 0.258 4.998 4.740 0.000 0.000 0.283 40 N C -1.631 173.860 175.510 -0.031 0.000 1.074 40 N CA -0.599 52.422 53.050 -0.049 0.000 0.916 40 N CB 1.803 40.259 38.487 -0.052 0.000 1.639 40 N HN 0.608 nan 8.380 nan 0.000 0.485 41 Q N 1.967 121.751 119.800 -0.026 0.000 2.462 41 Q HA 0.255 4.595 4.340 0.000 0.000 0.247 41 Q C 0.114 176.100 176.000 -0.024 0.000 1.044 41 Q CA -0.737 55.056 55.803 -0.017 0.000 0.803 41 Q CB 1.557 30.291 28.738 -0.008 0.000 1.190 41 Q HN 0.670 nan 8.270 nan 0.000 0.507 42 G N 2.923 111.705 108.800 -0.030 0.000 2.526 42 G HA2 0.090 4.050 3.960 0.000 0.000 0.293 42 G HA3 0.090 4.050 3.960 0.000 0.000 0.293 42 G C -0.110 174.767 174.900 -0.037 0.000 0.882 42 G CA -0.236 44.842 45.100 -0.038 0.000 1.656 42 G HN 0.397 nan 8.290 nan 0.000 0.474 43 L N 3.665 124.869 121.223 -0.030 0.000 2.423 43 L HA 0.288 4.628 4.340 0.000 0.000 0.249 43 L C 1.750 178.601 176.870 -0.031 0.000 1.276 43 L CA -0.137 54.687 54.840 -0.026 0.000 1.199 43 L CB 0.730 42.778 42.059 -0.018 0.000 1.407 43 L HN 0.454 nan 8.230 nan 0.000 0.410 44 G N 0.054 108.826 108.800 -0.046 0.000 2.679 44 G HA2 -0.154 3.806 3.960 0.000 0.000 0.212 44 G HA3 -0.154 3.806 3.960 0.000 0.000 0.212 44 G C 1.333 176.212 174.900 -0.035 0.000 1.137 44 G CA 0.160 45.227 45.100 -0.055 0.000 0.787 44 G HN 0.484 nan 8.290 nan 0.000 0.534 45 E N 0.270 120.455 120.200 -0.026 0.000 2.299 45 E HA 0.226 4.576 4.350 0.000 0.000 0.193 45 E C 2.400 178.995 176.600 -0.010 0.000 0.998 45 E CA 0.610 57.000 56.400 -0.016 0.000 0.851 45 E CB 0.060 29.752 29.700 -0.013 0.000 0.795 45 E HN 0.303 nan 8.360 nan 0.000 0.492 46 A N 0.792 123.606 122.820 -0.010 0.000 2.276 46 A HA -0.010 4.310 4.320 0.000 0.000 0.212 46 A C 1.640 179.223 177.584 -0.002 0.000 1.230 46 A CA 0.150 52.184 52.037 -0.006 0.000 0.844 46 A CB -0.472 18.524 19.000 -0.007 0.000 0.860 46 A HN 0.078 nan 8.150 nan 0.000 0.486 47 K N -0.116 120.283 120.400 -0.002 0.000 2.304 47 K HA -0.220 4.100 4.320 0.000 0.000 0.204 47 K C 0.429 177.037 176.600 0.013 0.000 1.044 47 K CA 1.889 58.181 56.287 0.007 0.000 0.932 47 K CB 0.008 32.513 32.500 0.009 0.000 0.735 47 K HN 0.361 nan 8.250 nan 0.000 0.468 48 E N 0.534 120.738 120.200 0.008 0.000 4.032 48 E HA 0.153 4.503 4.350 0.000 0.000 0.202 48 E C -1.977 174.625 176.600 0.004 0.000 1.093 48 E CA -0.319 56.085 56.400 0.008 0.000 1.472 48 E CB 0.168 29.874 29.700 0.010 0.000 1.197 48 E HN 0.177 nan 8.360 nan 0.000 0.396 49 D N -0.719 119.682 120.400 0.001 0.000 2.819 49 D HA 0.603 5.243 4.640 0.000 0.000 0.232 49 D C -0.132 176.167 176.300 -0.002 0.000 1.160 49 D CA -0.189 53.810 54.000 -0.001 0.000 0.858 49 D CB 2.115 42.913 40.800 -0.003 0.000 1.610 49 D HN 0.153 nan 8.370 nan 0.000 0.481 50 A N 3.024 125.842 122.820 -0.003 0.000 2.070 50 A HA 0.038 4.358 4.320 0.000 0.000 0.202 50 A C 1.707 179.288 177.584 -0.005 0.000 1.277 50 A CA 0.224 52.259 52.037 -0.004 0.000 0.872 50 A CB 0.156 19.154 19.000 -0.003 0.000 0.933 50 A HN 0.591 nan 8.150 nan 0.000 0.475 51 R N -0.545 119.952 120.500 -0.005 0.000 2.128 51 R HA 0.212 4.552 4.340 0.000 0.000 0.211 51 R C 1.067 177.363 176.300 -0.007 0.000 1.067 51 R CA 0.790 56.886 56.100 -0.007 0.000 1.010 51 R CB -0.363 29.933 30.300 -0.007 0.000 0.922 51 R HN 0.235 nan 8.270 nan 0.000 0.457 52 I N 1.898 122.464 120.570 -0.007 0.000 3.176 52 I HA -0.077 4.093 4.170 0.000 0.000 0.275 52 I C 1.936 178.049 176.117 -0.007 0.000 1.298 52 I CA 0.768 62.063 61.300 -0.007 0.000 1.445 52 I CB -0.633 37.363 38.000 -0.007 0.000 1.075 52 I HN 0.310 nan 8.210 nan 0.000 0.482 53 L N 0.290 121.508 121.223 -0.007 0.000 2.477 53 L HA -0.058 4.282 4.340 0.000 0.000 0.220 53 L C 2.311 179.176 176.870 -0.009 0.000 1.106 53 L CA 0.587 55.422 54.840 -0.008 0.000 0.851 53 L CB 0.181 42.235 42.059 -0.008 0.000 0.994 53 L HN 0.057 nan 8.230 nan 0.000 0.462 54 E N 1.195 121.389 120.200 -0.009 0.000 2.001 54 E HA -0.303 4.047 4.350 0.000 0.000 0.193 54 E C 2.017 178.611 176.600 -0.010 0.000 0.994 54 E CA 1.954 58.348 56.400 -0.010 0.000 0.815 54 E CB -0.207 29.487 29.700 -0.009 0.000 0.770 54 E HN 0.161 nan 8.360 nan 0.000 0.453 55 K N 0.352 120.746 120.400 -0.010 0.000 2.052 55 K HA -0.177 4.143 4.320 0.000 0.000 0.215 55 K C 2.003 178.598 176.600 -0.008 0.000 1.053 55 K CA 2.360 58.640 56.287 -0.010 0.000 0.934 55 K CB -1.025 31.468 32.500 -0.012 0.000 0.717 55 K HN 0.259 nan 8.250 nan 0.000 0.450 56 A N -0.340 122.476 122.820 -0.006 0.000 2.119 56 A HA 0.113 4.433 4.320 0.000 0.000 0.217 56 A C 2.197 179.775 177.584 -0.010 0.000 1.153 56 A CA 1.573 53.608 52.037 -0.003 0.000 0.692 56 A CB -0.691 18.309 19.000 0.000 0.000 0.799 56 A HN 0.449 nan 8.150 nan 0.000 0.458 57 A N 0.445 123.257 122.820 -0.013 0.000 1.855 57 A HA -0.150 4.170 4.320 0.000 0.000 0.215 57 A C 2.140 179.712 177.584 -0.020 0.000 1.191 57 A CA 1.904 53.931 52.037 -0.017 0.000 0.613 57 A CB -0.469 18.522 19.000 -0.015 0.000 0.829 57 A HN 0.668 nan 8.150 nan 0.000 0.442 58 Q N -0.517 119.273 119.800 -0.018 0.000 2.354 58 Q HA 0.100 4.440 4.340 0.000 0.000 0.203 58 Q C 1.608 177.595 176.000 -0.021 0.000 0.933 58 Q CA 1.452 57.243 55.803 -0.019 0.000 0.901 58 Q CB -0.402 28.327 28.738 -0.015 0.000 1.007 58 Q HN 0.705 nan 8.270 nan 0.000 0.495 59 E N 0.609 120.799 120.200 -0.017 0.000 2.110 59 E HA -0.174 4.176 4.350 0.000 0.000 0.193 59 E C 1.797 178.380 176.600 -0.029 0.000 0.988 59 E CA 1.225 57.617 56.400 -0.013 0.000 0.804 59 E CB -0.093 29.607 29.700 0.000 0.000 0.745 59 E HN 0.550 nan 8.360 nan 0.000 0.458 60 L N -0.065 121.138 121.223 -0.034 0.000 2.156 60 L HA -0.022 4.318 4.340 0.000 0.000 0.208 60 L C 2.353 179.176 176.870 -0.079 0.000 1.095 60 L CA 1.190 55.992 54.840 -0.062 0.000 0.770 60 L CB -0.253 41.779 42.059 -0.045 0.000 0.914 60 L HN 0.162 nan 8.230 nan 0.000 0.439 61 A N -0.011 122.777 122.820 -0.054 0.000 1.978 61 A HA -0.204 4.117 4.320 0.000 0.000 0.220 61 A C 2.025 179.582 177.584 -0.046 0.000 1.170 61 A CA 1.595 53.604 52.037 -0.047 0.000 0.636 61 A CB -0.585 18.395 19.000 -0.032 0.000 0.810 61 A HN 0.446 nan 8.150 nan 0.000 0.448 62 L N -0.112 121.081 121.223 -0.049 0.000 2.109 62 L HA -0.104 4.236 4.340 0.000 0.000 0.207 62 L C 2.477 179.306 176.870 -0.068 0.000 1.086 62 L CA 1.725 56.539 54.840 -0.044 0.000 0.760 62 L CB -0.570 41.469 42.059 -0.033 0.000 0.910 62 L HN 0.673 nan 8.230 nan 0.000 0.437 63 I N -4.489 115.998 120.570 -0.138 0.000 2.353 63 I HA -0.157 4.013 4.170 0.000 0.000 0.248 63 I C 2.400 178.492 176.117 -0.043 0.000 1.119 63 I CA 1.774 62.930 61.300 -0.241 0.000 1.417 63 I CB -0.767 36.806 38.000 -0.712 0.000 1.078 63 I HN 0.175 nan 8.210 nan 0.000 0.421 64 T N 0.133 114.676 114.554 -0.018 0.000 2.937 64 T HA 0.221 4.571 4.350 0.000 0.000 0.260 64 T C 1.572 176.288 174.700 0.026 0.000 1.051 64 T CA 1.186 63.306 62.100 0.034 0.000 1.141 64 T CB -0.578 68.242 68.868 -0.081 0.000 0.879 64 T HN 0.831 nan 8.240 nan 0.000 0.459 65 G N 1.007 109.806 108.800 -0.002 0.000 2.137 65 G HA2 -0.204 3.756 3.960 0.000 0.000 0.237 65 G HA3 -0.204 3.756 3.960 0.000 0.000 0.237 65 G C -0.173 174.725 174.900 -0.003 0.000 1.002 65 G CA 0.469 45.572 45.100 0.005 0.000 0.702 65 G HN 0.827 nan 8.290 nan 0.000 0.515 66 Q N -0.344 119.443 119.800 -0.020 0.000 2.340 66 Q HA 0.517 4.857 4.340 0.000 0.000 0.276 66 Q C -0.192 175.787 176.000 -0.035 0.000 1.048 66 Q CA -1.042 54.745 55.803 -0.026 0.000 0.832 66 Q CB 1.276 29.992 28.738 -0.036 0.000 1.373 66 Q HN 0.436 nan 8.270 nan 0.000 0.409 67 K N 3.310 123.692 120.400 -0.029 0.000 2.339 67 K HA 0.414 4.734 4.320 0.000 0.000 0.286 67 K C -2.292 174.286 176.600 -0.036 0.000 1.050 67 K CA -1.214 55.056 56.287 -0.029 0.000 0.956 67 K CB 0.654 33.141 32.500 -0.021 0.000 0.990 67 K HN 0.288 nan 8.250 nan 0.000 0.475 68 P HA 0.126 nan 4.420 nan 0.000 0.286 68 P C -0.914 176.366 177.300 -0.034 0.000 1.293 68 P CA -0.535 62.540 63.100 -0.043 0.000 0.770 68 P CB 0.839 32.513 31.700 -0.044 0.000 1.206 69 A N -0.657 122.143 122.820 -0.034 0.000 2.435 69 A HA 0.667 4.987 4.320 0.000 0.000 0.296 69 A C -0.483 177.086 177.584 -0.025 0.000 1.147 69 A CA -0.613 51.407 52.037 -0.028 0.000 0.775 69 A CB 1.307 20.290 19.000 -0.028 0.000 1.340 69 A HN 0.374 nan 8.150 nan 0.000 0.427 70 V N -1.137 118.765 119.914 -0.020 0.000 2.547 70 V HA 0.844 4.964 4.120 0.000 0.000 0.299 70 V C -0.163 175.922 176.094 -0.016 0.000 1.040 70 V CA -0.043 62.246 62.300 -0.017 0.000 0.913 70 V CB 1.000 32.815 31.823 -0.013 0.000 0.992 70 V HN 1.122 nan 8.190 nan 0.000 0.449 71 T N 2.614 117.159 114.554 -0.016 0.000 2.791 71 T HA 0.626 4.976 4.350 0.000 0.000 0.288 71 T C -0.250 174.445 174.700 -0.008 0.000 0.999 71 T CA -0.829 61.263 62.100 -0.013 0.000 0.952 71 T CB 1.112 69.970 68.868 -0.017 0.000 0.938 71 T HN 0.817 nan 8.240 nan 0.000 0.444 72 R N 1.908 122.406 120.500 -0.005 0.000 2.536 72 R HA 0.710 5.050 4.340 0.000 0.000 0.279 72 R C 0.408 176.712 176.300 0.005 0.000 1.001 72 R CA -0.867 55.234 56.100 0.001 0.000 1.027 72 R CB 1.339 31.640 30.300 0.001 0.000 1.096 72 R HN 0.851 nan 8.270 nan 0.000 0.502 73 A N 1.920 124.748 122.820 0.013 0.000 2.483 73 A HA 0.038 4.358 4.320 0.000 0.000 0.238 73 A C 0.790 178.384 177.584 0.016 0.000 1.070 73 A CA 0.224 52.274 52.037 0.022 0.000 0.770 73 A CB 0.358 19.380 19.000 0.037 0.000 1.008 73 A HN 0.769 nan 8.150 nan 0.000 0.497 74 K N 1.196 121.607 120.400 0.017 0.000 2.020 74 K HA -0.070 4.250 4.320 0.000 0.000 0.206 74 K C 1.876 178.483 176.600 0.011 0.000 1.038 74 K CA 1.600 57.894 56.287 0.011 0.000 0.947 74 K CB -0.131 32.375 32.500 0.010 0.000 0.744 74 K HN 0.840 nan 8.250 nan 0.000 0.442 75 K N 0.012 120.422 120.400 0.016 0.000 2.118 75 K HA 0.164 4.484 4.320 0.000 0.000 0.214 75 K C 0.317 176.923 176.600 0.011 0.000 1.023 75 K CA 0.247 56.540 56.287 0.010 0.000 0.948 75 K CB 0.222 32.727 32.500 0.008 0.000 0.851 75 K HN 0.034 nan 8.250 nan 0.000 0.455 76 S N -0.629 115.082 115.700 0.019 0.000 3.024 76 S HA 0.144 4.614 4.470 0.000 0.000 0.226 76 S C -2.067 172.524 174.600 -0.014 0.000 0.568 76 S CA -0.775 57.437 58.200 0.020 0.000 0.954 76 S CB -0.300 62.903 63.200 0.006 0.000 1.160 76 S HN 0.338 nan 8.310 nan 0.000 0.624 77 I N 4.330 124.883 120.570 -0.028 0.000 2.476 77 I HA 0.443 4.613 4.170 0.000 0.000 0.281 77 I C 1.063 177.033 176.117 -0.245 0.000 1.040 77 I CA -0.164 61.012 61.300 -0.207 0.000 1.094 77 I CB 1.445 39.164 38.000 -0.469 0.000 1.219 77 I HN 0.655 nan 8.210 nan 0.000 0.450 78 S N 4.074 119.660 115.700 -0.189 0.000 2.370 78 S HA -0.229 4.241 4.470 0.000 0.000 0.226 78 S C 1.901 176.388 174.600 -0.189 0.000 1.033 78 S CA 2.369 60.488 58.200 -0.135 0.000 1.011 78 S CB -0.209 62.932 63.200 -0.098 0.000 0.852 78 S HN 0.783 nan 8.310 nan 0.000 0.457 79 N N 0.934 119.429 118.700 -0.341 0.000 2.112 79 N HA -0.196 4.544 4.740 0.000 0.000 0.200 79 N C 0.366 175.747 175.510 -0.214 0.000 1.011 79 N CA 2.123 54.952 53.050 -0.367 0.000 0.891 79 N CB -0.320 37.773 38.487 -0.657 0.000 1.060 79 N HN 0.608 nan 8.380 nan 0.000 0.478 80 F N -0.222 119.726 119.950 -0.002 0.000 2.523 80 F HA 0.544 5.071 4.527 0.000 0.000 0.322 80 F C 0.104 175.903 175.800 -0.003 0.000 1.361 80 F CA -1.364 56.635 58.000 -0.002 0.000 1.151 80 F CB -0.116 38.882 39.000 -0.002 0.000 1.391 80 F HN -0.201 nan 8.300 nan 0.000 0.566 81 K N 0.145 120.621 120.400 0.127 0.000 2.235 81 K HA -0.283 4.037 4.320 0.000 0.000 0.171 81 K C 0.126 176.790 176.600 0.107 0.000 1.512 81 K CA 0.676 57.016 56.287 0.089 0.000 0.674 81 K CB -1.383 31.168 32.500 0.085 0.000 0.602 81 K HN 0.755 nan 8.250 nan 0.000 0.948 82 L N -0.435 120.839 121.223 0.084 0.000 1.299 82 L HA -0.270 4.070 4.340 0.000 0.000 0.392 82 L C 0.668 177.568 176.870 0.050 0.000 1.003 82 L CA 0.648 55.534 54.840 0.077 0.000 1.227 82 L CB -0.491 41.642 42.059 0.124 0.000 0.619 82 L HN 0.637 nan 8.230 nan 0.000 0.333 83 R N 2.509 123.028 120.500 0.033 0.000 2.944 83 R HA 0.435 4.775 4.340 0.000 0.000 0.233 83 R C 0.811 177.122 176.300 0.018 0.000 1.346 83 R CA -1.057 55.054 56.100 0.019 0.000 1.082 83 R CB 0.676 30.983 30.300 0.011 0.000 1.434 83 R HN 0.437 nan 8.270 nan 0.000 0.510 84 K N 0.609 121.015 120.400 0.010 0.000 2.059 84 K HA -0.135 4.185 4.320 0.000 0.000 0.212 84 K C 1.434 178.039 176.600 0.009 0.000 1.050 84 K CA 2.008 58.300 56.287 0.009 0.000 0.927 84 K CB -0.551 31.951 32.500 0.003 0.000 0.714 84 K HN 0.729 nan 8.250 nan 0.000 0.447 85 G N 0.184 108.989 108.800 0.008 0.000 3.048 85 G HA2 0.234 4.194 3.960 0.000 0.000 0.151 85 G HA3 0.234 4.194 3.960 0.000 0.000 0.151 85 G C -0.010 174.895 174.900 0.009 0.000 1.803 85 G CA -0.062 45.042 45.100 0.006 0.000 1.047 85 G HN 0.342 nan 8.290 nan 0.000 0.513 86 M N -0.249 119.355 119.600 0.008 0.000 5.596 86 M HA -0.124 4.356 4.480 0.000 0.000 0.157 86 M C -2.647 173.656 176.300 0.006 0.000 1.223 86 M CA 0.219 55.524 55.300 0.008 0.000 1.188 86 M CB -0.673 31.935 32.600 0.015 0.000 1.075 86 M HN 0.348 nan 8.290 nan 0.000 0.190 87 P HA 0.460 nan 4.420 nan 0.000 0.295 87 P C -1.245 176.054 177.300 -0.001 0.000 1.354 87 P CA -0.150 62.950 63.100 -0.000 0.000 0.814 87 P CB 0.935 32.633 31.700 -0.002 0.000 0.935 88 I N 3.344 123.913 120.570 -0.003 0.000 2.605 88 I HA 0.519 4.689 4.170 0.000 0.000 0.276 88 I C -0.866 175.244 176.117 -0.012 0.000 1.161 88 I CA 0.296 61.592 61.300 -0.006 0.000 1.064 88 I CB 0.751 38.751 38.000 -0.001 0.000 1.238 88 I HN 0.656 nan 8.210 nan 0.000 0.487 89 G N 7.443 116.234 108.800 -0.015 0.000 2.653 89 G HA2 0.151 4.111 3.960 0.000 0.000 0.656 89 G HA3 0.151 4.111 3.960 0.000 0.000 0.656 89 G C -2.241 172.648 174.900 -0.020 0.000 1.419 89 G CA -0.959 44.130 45.100 -0.019 0.000 0.862 89 G HN 0.307 nan 8.290 nan 0.000 0.639 90 L N 2.348 123.558 121.223 -0.023 0.000 2.356 90 L HA 0.805 5.145 4.340 0.000 0.000 0.277 90 L C 0.106 176.956 176.870 -0.034 0.000 0.996 90 L CA -0.861 53.963 54.840 -0.026 0.000 0.822 90 L CB 1.822 43.867 42.059 -0.023 0.000 1.256 90 L HN 0.790 nan 8.230 nan 0.000 0.413 91 R N 2.789 123.266 120.500 -0.039 0.000 2.574 91 R HA 0.676 5.016 4.340 0.000 0.000 0.288 91 R C -2.098 174.168 176.300 -0.057 0.000 1.004 91 R CA -0.485 55.585 56.100 -0.050 0.000 0.895 91 R CB 2.383 32.656 30.300 -0.045 0.000 1.191 91 R HN 0.375 nan 8.270 nan 0.000 0.444 92 V N 3.915 123.784 119.914 -0.076 0.000 2.612 92 V HA 0.507 4.627 4.120 0.000 0.000 0.301 92 V C -1.098 174.932 176.094 -0.107 0.000 1.059 92 V CA -0.233 62.016 62.300 -0.084 0.000 0.886 92 V CB 2.304 34.073 31.823 -0.090 0.000 1.007 92 V HN 0.829 nan 8.190 nan 0.000 0.426 93 T N 8.717 123.217 114.554 -0.090 0.000 2.799 93 T HA 0.672 5.022 4.350 0.000 0.000 0.286 93 T C -0.385 174.256 174.700 -0.099 0.000 0.973 93 T CA -0.244 61.798 62.100 -0.098 0.000 1.035 93 T CB 0.772 69.596 68.868 -0.074 0.000 0.932 93 T HN 0.899 nan 8.240 nan 0.000 0.469 94 L N 1.951 123.099 121.223 -0.125 0.000 2.476 94 L HA 0.813 5.153 4.340 0.000 0.000 0.269 94 L C -0.519 176.276 176.870 -0.124 0.000 0.965 94 L CA -1.250 53.523 54.840 -0.111 0.000 0.845 94 L CB 1.759 43.742 42.059 -0.127 0.000 1.259 94 L HN 0.623 nan 8.230 nan 0.000 0.403 95 R N 2.073 122.520 120.500 -0.088 0.000 2.888 95 R HA 0.851 5.191 4.340 0.000 0.000 0.266 95 R C -0.837 175.434 176.300 -0.050 0.000 1.020 95 R CA -0.748 55.290 56.100 -0.103 0.000 0.963 95 R CB 1.614 31.873 30.300 -0.069 0.000 1.197 95 R HN 0.854 nan 8.270 nan 0.000 0.481 96 R N 0.089 120.558 120.500 -0.051 0.000 3.645 96 R HA -0.244 4.096 4.340 0.000 0.000 0.571 96 R C -0.326 176.121 176.300 0.244 0.000 0.241 96 R CA 0.810 57.012 56.100 0.170 0.000 1.765 96 R CB -1.354 29.053 30.300 0.177 0.000 0.977 96 R HN 1.015 nan 8.270 nan 0.000 0.578 97 D N 0.004 120.720 120.400 0.528 0.000 2.347 97 D HA -0.349 4.291 4.640 0.000 0.000 0.587 97 D C 1.504 178.026 176.300 0.371 0.000 0.695 97 D CA 2.858 57.147 54.000 0.482 0.000 1.643 97 D CB -0.438 40.499 40.800 0.229 0.000 0.231 97 D HN 0.630 nan 8.370 nan 0.000 0.328 98 R N 0.086 120.696 120.500 0.182 0.000 2.185 98 R HA -0.194 4.146 4.340 0.000 0.000 0.247 98 R C 2.476 178.826 176.300 0.084 0.000 1.159 98 R CA 2.013 58.183 56.100 0.117 0.000 0.988 98 R CB -0.421 29.911 30.300 0.053 0.000 0.871 98 R HN 0.616 nan 8.270 nan 0.000 0.458 99 M N -1.994 117.585 119.600 -0.034 0.000 2.156 99 M HA -0.061 4.419 4.480 0.000 0.000 0.264 99 M C 1.352 177.591 176.300 -0.102 0.000 1.067 99 M CA 1.437 56.628 55.300 -0.181 0.000 1.131 99 M CB -0.495 31.848 32.600 -0.428 0.000 1.368 99 M HN 0.026 nan 8.290 nan 0.000 0.416 100 W N 2.344 123.708 121.300 0.106 0.000 2.381 100 W HA -0.057 4.603 4.660 0.000 0.000 0.321 100 W C 2.437 179.032 176.519 0.127 0.000 1.196 100 W CA 1.104 58.515 57.345 0.110 0.000 1.304 100 W CB -1.004 28.505 29.460 0.081 0.000 1.166 100 W HN 0.393 nan 8.180 nan 0.000 0.473 101 I N -1.732 119.061 120.570 0.372 0.000 2.227 101 I HA -0.362 3.808 4.170 0.000 0.000 0.250 101 I C 2.153 178.388 176.117 0.197 0.000 1.087 101 I CA 1.744 63.183 61.300 0.231 0.000 1.352 101 I CB -1.539 36.570 38.000 0.182 0.000 1.043 101 I HN 0.072 nan 8.210 nan 0.000 0.425 102 F N 1.075 121.073 119.950 0.080 0.000 2.123 102 F HA 0.150 4.677 4.527 0.000 0.000 0.289 102 F C 2.120 177.969 175.800 0.081 0.000 1.099 102 F CA 1.274 59.308 58.000 0.057 0.000 1.234 102 F CB -0.485 38.519 39.000 0.008 0.000 1.034 102 F HN -0.037 nan 8.300 nan 0.000 0.479 103 L N 0.265 121.756 121.223 0.447 0.000 2.456 103 L HA -0.233 4.107 4.340 0.000 0.000 0.225 103 L C 2.070 179.014 176.870 0.124 0.000 1.142 103 L CA 1.653 56.675 54.840 0.304 0.000 0.796 103 L CB -0.514 41.687 42.059 0.236 0.000 0.920 103 L HN 0.364 nan 8.230 nan 0.000 0.446 104 E N -0.022 120.244 120.200 0.110 0.000 2.110 104 E HA -0.081 4.269 4.350 0.000 0.000 0.193 104 E C 2.015 178.590 176.600 -0.041 0.000 0.950 104 E CA 0.225 56.654 56.400 0.049 0.000 0.840 104 E CB 0.202 29.965 29.700 0.104 0.000 0.809 104 E HN 0.205 nan 8.360 nan 0.000 0.465 105 K N 0.447 120.804 120.400 -0.070 0.000 2.280 105 K HA -0.137 4.183 4.320 0.000 0.000 0.202 105 K C 2.054 178.538 176.600 -0.194 0.000 1.047 105 K CA 0.910 57.127 56.287 -0.116 0.000 0.942 105 K CB -0.050 32.377 32.500 -0.122 0.000 0.739 105 K HN 0.154 nan 8.250 nan 0.000 0.457 106 L N 0.759 121.809 121.223 -0.289 0.000 2.013 106 L HA -0.082 4.258 4.340 0.000 0.000 0.204 106 L C 1.821 178.555 176.870 -0.228 0.000 1.081 106 L CA 1.414 56.070 54.840 -0.306 0.000 0.751 106 L CB -0.295 41.626 42.059 -0.231 0.000 0.901 106 L HN 0.026 nan 8.230 nan 0.000 0.440 107 L N -0.121 120.977 121.223 -0.208 0.000 2.201 107 L HA -0.101 4.239 4.340 0.000 0.000 0.212 107 L C 1.283 178.059 176.870 -0.157 0.000 1.105 107 L CA 1.084 55.779 54.840 -0.242 0.000 0.775 107 L CB -0.740 41.111 42.059 -0.346 0.000 0.913 107 L HN 0.391 nan 8.230 nan 0.000 0.440 108 N N -1.700 116.928 118.700 -0.120 0.000 2.270 108 N HA 0.070 4.810 4.740 0.000 0.000 0.198 108 N C 0.727 176.191 175.510 -0.077 0.000 1.117 108 N CA 0.200 53.203 53.050 -0.078 0.000 0.845 108 N CB 1.117 39.577 38.487 -0.045 0.000 0.980 108 N HN 0.039 nan 8.380 nan 0.000 0.486 109 V N -2.221 117.627 119.914 -0.111 0.000 3.079 109 V HA 0.288 4.408 4.120 0.000 0.000 0.232 109 V C 1.405 177.402 176.094 -0.163 0.000 1.594 109 V CA 0.585 62.822 62.300 -0.104 0.000 1.153 109 V CB -0.401 31.377 31.823 -0.076 0.000 1.049 109 V HN 0.142 nan 8.190 nan 0.000 0.448 110 A N 1.054 123.729 122.820 -0.241 0.000 1.935 110 A HA 0.090 4.410 4.320 0.000 0.000 0.211 110 A C 1.940 179.302 177.584 -0.371 0.000 1.388 110 A CA 1.626 53.436 52.037 -0.379 0.000 0.600 110 A CB -0.888 17.787 19.000 -0.541 0.000 1.011 110 A HN 0.314 nan 8.150 nan 0.000 0.481 111 L N -0.273 120.699 121.223 -0.419 0.000 2.255 111 L HA -0.327 4.013 4.340 0.000 0.000 0.236 111 L C -0.310 176.136 176.870 -0.707 0.000 1.129 111 L CA 2.683 57.145 54.840 -0.631 0.000 0.853 111 L CB -2.207 39.611 42.059 -0.401 0.000 0.942 111 L HN 0.332 nan 8.230 nan 0.000 0.451 112 P HA -0.145 nan 4.420 nan 0.000 0.214 112 P C 1.101 178.386 177.300 -0.026 0.000 1.162 112 P CA 1.114 64.241 63.100 0.045 0.000 0.874 112 P CB -0.109 31.621 31.700 0.050 0.000 0.784 113 R N -0.280 120.158 120.500 -0.103 0.000 2.416 113 R HA -0.015 4.325 4.340 0.000 0.000 0.207 113 R C -0.008 176.222 176.300 -0.116 0.000 1.220 113 R CA 0.186 56.229 56.100 -0.095 0.000 1.194 113 R CB -0.893 29.341 30.300 -0.110 0.000 0.892 113 R HN 0.114 nan 8.270 nan 0.000 0.481 114 I N 1.191 121.685 120.570 -0.127 0.000 2.437 114 I HA 0.170 4.340 4.170 0.000 0.000 0.298 114 I C 0.344 176.461 176.117 0.000 0.000 0.984 114 I CA -1.047 60.181 61.300 -0.121 0.000 1.214 114 I CB 1.530 39.369 38.000 -0.267 0.000 1.365 114 I HN 0.027 nan 8.210 nan 0.000 0.469 115 R N 4.213 124.712 120.500 -0.002 0.000 2.526 115 R HA -0.102 4.238 4.340 0.000 0.000 0.319 115 R C 0.221 176.569 176.300 0.081 0.000 0.888 115 R CA 0.922 57.039 56.100 0.027 0.000 1.127 115 R CB -0.507 29.802 30.300 0.015 0.000 0.888 115 R HN 0.681 nan 8.270 nan 0.000 0.410 116 D N 1.831 122.278 120.400 0.079 0.000 4.334 116 D HA -0.363 4.277 4.640 0.000 0.000 0.183 116 D C -0.378 176.042 176.300 0.200 0.000 0.667 116 D CA 2.378 56.434 54.000 0.094 0.000 1.106 116 D CB -0.770 40.070 40.800 0.066 0.000 0.544 116 D HN 0.662 nan 8.370 nan 0.000 0.458 117 F N -0.580 119.369 119.950 -0.002 0.000 2.144 117 F HA -0.177 4.350 4.527 0.000 0.000 0.487 117 F C 0.326 176.133 175.800 0.011 0.000 1.250 117 F CA 0.647 58.650 58.000 0.004 0.000 1.572 117 F CB -0.483 38.511 39.000 -0.010 0.000 2.498 117 F HN 0.229 nan 8.300 nan 0.000 0.729 118 R N 3.566 123.818 120.500 -0.415 0.000 2.223 118 R HA 0.603 4.944 4.340 0.000 0.000 0.198 118 R C 0.997 176.869 176.300 -0.714 0.000 0.984 118 R CA 0.702 56.525 56.100 -0.462 0.000 1.018 118 R CB 0.262 30.458 30.300 -0.172 0.000 0.945 118 R HN 1.477 nan 8.270 nan 0.000 0.479 119 G N -0.630 107.602 108.800 -0.946 0.000 2.316 119 G HA2 -0.002 3.958 3.960 0.000 0.000 0.468 119 G HA3 -0.002 3.958 3.960 0.000 0.000 0.468 119 G C -1.612 173.422 174.900 0.223 0.000 1.523 119 G CA -1.174 43.643 45.100 -0.471 0.000 0.972 119 G HN -0.059 nan 8.290 nan 0.000 0.667 120 L N 2.708 124.220 121.223 0.482 0.000 2.597 120 L HA 0.094 4.434 4.340 0.000 0.000 0.271 120 L C 1.317 178.561 176.870 0.623 0.000 1.157 120 L CA -0.157 55.044 54.840 0.601 0.000 0.928 120 L CB -0.270 42.218 42.059 0.715 0.000 1.216 120 L HN 0.815 nan 8.230 nan 0.000 0.481 121 N N 8.233 127.201 118.700 0.448 0.000 2.357 121 N HA -0.043 4.697 4.740 0.000 0.000 0.257 121 N C -1.814 173.941 175.510 0.409 0.000 1.250 121 N CA -0.634 52.625 53.050 0.350 0.000 0.862 121 N CB 1.174 39.813 38.487 0.254 0.000 1.066 121 N HN 0.376 nan 8.380 nan 0.000 0.468 122 P HA 0.063 nan 4.420 nan 0.000 0.255 122 P C -0.036 177.337 177.300 0.121 0.000 1.301 122 P CA 0.534 63.668 63.100 0.057 0.000 0.817 122 P CB 0.043 31.593 31.700 -0.250 0.000 1.259 123 N N -0.624 118.238 118.700 0.271 0.000 2.454 123 N HA -0.033 4.707 4.740 0.000 0.000 0.177 123 N C 1.347 177.074 175.510 0.362 0.000 1.049 123 N CA 0.042 53.226 53.050 0.223 0.000 0.887 123 N CB -0.074 38.492 38.487 0.132 0.000 1.095 123 N HN -0.051 nan 8.380 nan 0.000 0.446 124 S N 0.702 116.647 115.700 0.409 0.000 3.079 124 S HA -0.011 4.459 4.470 0.000 0.000 0.245 124 S C -0.521 174.203 174.600 0.207 0.000 1.013 124 S CA 0.344 58.699 58.200 0.259 0.000 1.117 124 S CB -0.943 62.386 63.200 0.216 0.000 0.851 124 S HN 0.112 nan 8.310 nan 0.000 0.523 125 F N 1.484 121.546 119.950 0.187 0.000 2.388 125 F HA 0.323 4.850 4.527 0.000 0.000 0.358 125 F C 1.147 176.988 175.800 0.069 0.000 1.122 125 F CA -1.599 56.504 58.000 0.171 0.000 1.056 125 F CB 0.956 39.981 39.000 0.042 0.000 1.155 125 F HN 0.093 nan 8.300 nan 0.000 0.461 126 D N 3.338 123.829 120.400 0.151 0.000 2.412 126 D HA -0.236 4.404 4.640 0.000 0.000 0.191 126 D C 1.685 178.036 176.300 0.084 0.000 1.019 126 D CA 2.686 56.732 54.000 0.078 0.000 0.866 126 D CB -0.196 40.629 40.800 0.043 0.000 0.966 126 D HN 0.885 nan 8.370 nan 0.000 0.459 127 G N -1.479 107.379 108.800 0.097 0.000 2.237 127 G HA2 -0.136 3.825 3.960 0.000 0.000 0.153 127 G HA3 -0.136 3.825 3.960 0.000 0.000 0.153 127 G C 0.370 175.289 174.900 0.032 0.000 1.039 127 G CA 0.239 45.374 45.100 0.058 0.000 0.719 127 G HN 0.379 nan 8.290 nan 0.000 0.491 128 R N -0.599 119.922 120.500 0.035 0.000 2.471 128 R HA 0.330 4.670 4.340 0.000 0.000 0.340 128 R C 0.959 177.269 176.300 0.017 0.000 0.743 128 R CA 0.348 56.457 56.100 0.015 0.000 0.989 128 R CB 0.191 30.496 30.300 0.008 0.000 1.631 128 R HN 1.813 nan 8.270 nan 0.000 0.541 129 G N 2.184 111.006 108.800 0.035 0.000 2.417 129 G HA2 -0.244 3.716 3.960 0.000 0.000 0.291 129 G HA3 -0.244 3.716 3.960 0.000 0.000 0.291 129 G C -0.510 174.419 174.900 0.049 0.000 1.094 129 G CA 0.090 45.214 45.100 0.040 0.000 1.146 129 G HN 0.299 nan 8.290 nan 0.000 0.519 130 N N -1.039 117.712 118.700 0.086 0.000 2.745 130 N HA 0.572 5.312 4.740 0.000 0.000 0.256 130 N C -1.524 174.040 175.510 0.089 0.000 1.268 130 N CA -0.606 52.479 53.050 0.058 0.000 0.887 130 N CB 2.066 40.561 38.487 0.013 0.000 1.575 130 N HN 0.384 nan 8.380 nan 0.000 0.496 131 Y N 0.447 120.646 120.300 -0.170 0.000 2.597 131 Y HA 0.515 5.065 4.550 0.000 0.000 0.340 131 Y C -1.664 174.096 175.900 -0.234 0.000 1.097 131 Y CA -0.529 57.356 58.100 -0.358 0.000 1.037 131 Y CB 1.667 39.734 38.460 -0.655 0.000 1.305 131 Y HN 0.493 nan 8.280 nan 0.000 0.463 132 N N 3.556 121.565 118.700 -1.152 0.000 2.416 132 N HA 0.684 5.424 4.740 0.000 0.000 0.276 132 N C -1.877 173.092 175.510 -0.902 0.000 1.261 132 N CA -0.491 52.094 53.050 -0.775 0.000 0.790 132 N CB 2.678 40.930 38.487 -0.392 0.000 1.554 132 N HN 0.826 nan 8.380 nan 0.000 0.481 133 L N -2.836 118.138 121.223 -0.414 0.000 2.479 133 L HA 0.955 5.295 4.340 0.000 0.000 0.255 133 L C -0.631 176.178 176.870 -0.102 0.000 1.026 133 L CA -0.922 53.786 54.840 -0.220 0.000 0.842 133 L CB 2.244 44.267 42.059 -0.060 0.000 1.444 133 L HN 0.517 nan 8.230 nan 0.000 0.409 134 G N 2.131 110.899 108.800 -0.053 0.000 2.533 134 G HA2 0.597 4.557 3.960 0.000 0.000 0.310 134 G HA3 0.597 4.557 3.960 0.000 0.000 0.310 134 G C -1.209 173.675 174.900 -0.026 0.000 1.266 134 G CA -0.421 44.658 45.100 -0.034 0.000 0.967 134 G HN 0.335 nan 8.290 nan 0.000 0.493 135 L N 3.030 124.237 121.223 -0.025 0.000 2.255 135 L HA 0.455 4.795 4.340 0.000 0.000 0.289 135 L C 1.422 178.271 176.870 -0.036 0.000 1.046 135 L CA -0.447 54.360 54.840 -0.054 0.000 0.816 135 L CB 0.817 42.839 42.059 -0.061 0.000 1.197 135 L HN 0.530 nan 8.230 nan 0.000 0.427 136 R N 1.838 122.312 120.500 -0.044 0.000 0.604 136 R HA 0.028 4.368 4.340 0.000 0.000 0.044 136 R C -0.052 176.236 176.300 -0.021 0.000 0.427 136 R CA -0.067 56.018 56.100 -0.025 0.000 2.173 136 R CB -0.129 30.158 30.300 -0.022 0.000 0.474 136 R HN 0.740 nan 8.270 nan 0.000 0.809 137 E N 2.586 122.775 120.200 -0.019 0.000 2.975 137 E HA -0.205 4.145 4.350 0.000 0.000 0.269 137 E C 0.318 176.913 176.600 -0.009 0.000 0.905 137 E CA 0.233 56.631 56.400 -0.004 0.000 0.967 137 E CB 0.135 29.831 29.700 -0.007 0.000 0.925 137 E HN 0.450 nan 8.360 nan 0.000 0.507 138 Q N 3.521 123.347 119.800 0.043 0.000 2.280 138 Q HA -0.032 4.308 4.340 0.000 0.000 0.202 138 Q C 1.057 177.142 176.000 0.141 0.000 0.903 138 Q CA 0.296 56.166 55.803 0.112 0.000 0.948 138 Q CB 0.006 28.840 28.738 0.160 0.000 1.058 138 Q HN 0.717 nan 8.270 nan 0.000 0.493 139 L N -1.541 119.721 121.223 0.065 0.000 2.307 139 L HA 0.127 4.467 4.340 0.000 0.000 0.211 139 L C 2.317 179.194 176.870 0.012 0.000 1.099 139 L CA 0.884 55.773 54.840 0.081 0.000 0.816 139 L CB -1.427 40.694 42.059 0.103 0.000 0.952 139 L HN 0.168 nan 8.230 nan 0.000 0.455 140 I N -2.505 117.994 120.570 -0.119 0.000 2.367 140 I HA -0.251 3.919 4.170 0.000 0.000 0.256 140 I C 0.629 176.595 176.117 -0.251 0.000 1.132 140 I CA 0.841 62.000 61.300 -0.236 0.000 1.397 140 I CB -1.008 36.757 38.000 -0.391 0.000 1.074 140 I HN 0.007 nan 8.210 nan 0.000 0.435 141 F N 3.192 123.104 119.950 -0.064 0.000 2.518 141 F HA 0.188 4.715 4.527 0.000 0.000 0.359 141 F C -0.677 175.086 175.800 -0.062 0.000 1.118 141 F CA -2.267 55.680 58.000 -0.088 0.000 1.287 141 F CB -0.353 38.609 39.000 -0.064 0.000 1.132 141 F HN -0.114 nan 8.300 nan 0.000 0.587 142 P HA -0.205 nan 4.420 nan 0.000 0.214 142 P C 1.058 178.400 177.300 0.069 0.000 1.163 142 P CA 1.716 64.854 63.100 0.063 0.000 0.883 142 P CB 0.278 31.997 31.700 0.031 0.000 0.788 143 E N 0.141 120.382 120.200 0.069 0.000 2.086 143 E HA -0.143 4.207 4.350 0.000 0.000 0.200 143 E C 1.178 177.812 176.600 0.057 0.000 1.012 143 E CA 0.616 57.042 56.400 0.043 0.000 0.812 143 E CB -1.114 28.592 29.700 0.011 0.000 0.743 143 E HN 0.236 nan 8.360 nan 0.000 0.453 144 I N 1.346 121.971 120.570 0.092 0.000 2.993 144 I HA -0.127 4.043 4.170 0.000 0.000 0.301 144 I C 1.265 177.433 176.117 0.084 0.000 1.229 144 I CA 1.270 62.625 61.300 0.092 0.000 1.435 144 I CB -0.005 38.074 38.000 0.132 0.000 1.328 144 I HN 0.199 nan 8.210 nan 0.000 0.584 145 T N 1.790 116.391 114.554 0.079 0.000 3.145 145 T HA 0.122 4.472 4.350 0.000 0.000 0.281 145 T C 0.744 175.545 174.700 0.168 0.000 1.003 145 T CA -0.115 62.041 62.100 0.094 0.000 0.901 145 T CB -0.247 68.655 68.868 0.057 0.000 1.112 145 T HN 0.714 nan 8.240 nan 0.000 0.535 146 Y N 3.464 123.773 120.300 0.015 0.000 2.749 146 Y HA -0.503 4.047 4.550 0.000 0.000 0.477 146 Y C 0.865 176.770 175.900 0.009 0.000 1.115 146 Y CA 2.874 60.980 58.100 0.011 0.000 2.869 146 Y CB -1.680 36.783 38.460 0.005 0.000 1.077 146 Y HN 0.424 nan 8.280 nan 0.000 0.595 147 D N 1.435 121.643 120.400 -0.320 0.000 2.362 147 D HA -0.174 4.466 4.640 0.000 0.000 0.215 147 D C 1.527 177.681 176.300 -0.244 0.000 0.978 147 D CA 1.756 55.542 54.000 -0.357 0.000 0.921 147 D CB -0.433 40.345 40.800 -0.037 0.000 0.895 147 D HN 0.508 nan 8.370 nan 0.000 0.494 148 M N 1.267 120.766 119.600 -0.169 0.000 3.231 148 M HA 0.308 4.788 4.480 0.000 0.000 0.231 148 M C -1.016 175.222 176.300 -0.102 0.000 1.136 148 M CA -0.501 54.736 55.300 -0.104 0.000 0.990 148 M CB 0.327 32.899 32.600 -0.045 0.000 1.291 148 M HN -0.005 nan 8.290 nan 0.000 0.565 149 V N -0.696 119.125 119.914 -0.156 0.000 3.202 149 V HA 0.729 4.849 4.120 0.000 0.000 0.306 149 V C -0.652 175.381 176.094 -0.102 0.000 1.283 149 V CA -0.518 61.717 62.300 -0.110 0.000 1.065 149 V CB 2.228 33.991 31.823 -0.101 0.000 1.079 149 V HN 0.514 nan 8.190 nan 0.000 0.448 150 D N -0.106 120.259 120.400 -0.059 0.000 2.475 150 D HA 0.455 5.095 4.640 0.000 0.000 0.306 150 D C 0.082 176.369 176.300 -0.022 0.000 1.304 150 D CA 0.894 54.868 54.000 -0.043 0.000 0.862 150 D CB 1.115 41.894 40.800 -0.036 0.000 1.306 150 D HN 1.457 nan 8.370 nan 0.000 0.494 151 A N 0.769 123.582 122.820 -0.012 0.000 2.512 151 A HA 0.435 4.755 4.320 0.000 0.000 0.294 151 A C -0.505 177.087 177.584 0.013 0.000 1.054 151 A CA -0.651 51.387 52.037 0.001 0.000 0.756 151 A CB 0.683 19.683 19.000 -0.001 0.000 1.293 151 A HN 0.082 nan 8.150 nan 0.000 0.395 152 L N 2.606 123.840 121.223 0.018 0.000 2.933 152 L HA 0.059 4.399 4.340 0.000 0.000 0.258 152 L C 1.239 178.122 176.870 0.021 0.000 1.253 152 L CA 0.016 54.872 54.840 0.026 0.000 1.096 152 L CB -0.753 41.322 42.059 0.026 0.000 1.432 152 L HN 0.715 nan 8.230 nan 0.000 0.418 153 R N -0.568 119.944 120.500 0.020 0.000 2.402 153 R HA 0.232 4.572 4.340 0.000 0.000 0.331 153 R C 0.787 177.106 176.300 0.031 0.000 1.040 153 R CA 0.064 56.175 56.100 0.018 0.000 0.980 153 R CB -0.025 30.283 30.300 0.014 0.000 0.967 153 R HN 0.141 nan 8.270 nan 0.000 0.440 154 G N 3.589 112.403 108.800 0.024 0.000 2.803 154 G HA2 0.406 4.366 3.960 0.000 0.000 0.177 154 G HA3 0.406 4.366 3.960 0.000 0.000 0.177 154 G C 0.162 175.089 174.900 0.044 0.000 1.629 154 G CA 0.031 45.151 45.100 0.033 0.000 1.077 154 G HN 0.796 nan 8.290 nan 0.000 0.556 155 M N -3.310 116.312 119.600 0.037 0.000 3.444 155 M HA 0.417 4.897 4.480 0.000 0.000 0.311 155 M C -2.552 173.758 176.300 0.017 0.000 1.139 155 M CA -0.917 54.404 55.300 0.035 0.000 0.881 155 M CB 1.428 34.074 32.600 0.077 0.000 1.791 155 M HN 0.325 nan 8.290 nan 0.000 0.548 156 D N 0.816 121.217 120.400 0.002 0.000 2.419 156 D HA 0.856 5.496 4.640 0.000 0.000 0.234 156 D C -1.166 175.118 176.300 -0.027 0.000 1.014 156 D CA -0.223 53.763 54.000 -0.024 0.000 0.919 156 D CB 2.809 43.581 40.800 -0.046 0.000 1.366 156 D HN 0.649 nan 8.370 nan 0.000 0.490 157 I N 0.460 121.000 120.570 -0.049 0.000 2.692 157 I HA 0.523 4.693 4.170 0.000 0.000 0.293 157 I C -0.514 175.547 176.117 -0.094 0.000 1.200 157 I CA -0.760 60.504 61.300 -0.060 0.000 1.036 157 I CB 2.101 40.102 38.000 0.003 0.000 1.258 157 I HN 0.381 nan 8.210 nan 0.000 0.421 158 A N 4.287 127.047 122.820 -0.101 0.000 2.392 158 A HA 0.962 5.282 4.320 0.000 0.000 0.283 158 A C -1.046 176.490 177.584 -0.080 0.000 1.197 158 A CA -0.780 51.194 52.037 -0.104 0.000 0.895 158 A CB 2.240 21.182 19.000 -0.097 0.000 1.400 158 A HN 0.749 nan 8.150 nan 0.000 0.461 159 V N 0.538 120.411 119.914 -0.069 0.000 2.822 159 V HA 0.400 4.520 4.120 0.000 0.000 0.275 159 V C -1.025 175.040 176.094 -0.049 0.000 1.267 159 V CA -0.475 61.791 62.300 -0.056 0.000 0.933 159 V CB 0.857 32.672 31.823 -0.014 0.000 1.082 159 V HN 0.937 nan 8.190 nan 0.000 0.465 160 V N 5.447 125.324 119.914 -0.061 0.000 3.319 160 V HA 0.722 4.842 4.120 0.000 0.000 0.303 160 V C 0.641 176.712 176.094 -0.038 0.000 1.094 160 V CA 0.283 62.556 62.300 -0.045 0.000 1.106 160 V CB 1.718 33.512 31.823 -0.048 0.000 1.099 160 V HN 1.014 nan 8.190 nan 0.000 0.476 161 T N -0.039 114.503 114.554 -0.021 0.000 3.012 161 T HA 0.253 4.603 4.350 0.000 0.000 0.330 161 T C 0.201 174.899 174.700 -0.005 0.000 1.321 161 T CA -0.082 62.013 62.100 -0.009 0.000 1.067 161 T CB 1.538 70.410 68.868 0.007 0.000 1.235 161 T HN 0.887 nan 8.240 nan 0.000 0.479 162 T N -0.878 113.678 114.554 0.003 0.000 3.366 162 T HA 0.524 4.874 4.350 0.000 0.000 0.249 162 T C 0.539 175.226 174.700 -0.020 0.000 1.028 162 T CA -0.352 61.747 62.100 -0.000 0.000 0.938 162 T CB -0.361 68.522 68.868 0.025 0.000 1.046 162 T HN 0.771 nan 8.240 nan 0.000 0.587 163 A N 0.668 123.477 122.820 -0.017 0.000 2.292 163 A HA 0.665 4.985 4.320 0.000 0.000 0.319 163 A C 0.901 178.466 177.584 -0.032 0.000 1.206 163 A CA -0.719 51.298 52.037 -0.033 0.000 0.835 163 A CB 0.872 19.864 19.000 -0.013 0.000 1.164 163 A HN 0.217 nan 8.150 nan 0.000 0.505 164 E N 0.848 121.019 120.200 -0.049 0.000 2.001 164 E HA -0.031 4.319 4.350 0.000 0.000 0.193 164 E C 1.447 178.027 176.600 -0.035 0.000 0.994 164 E CA 2.026 58.403 56.400 -0.039 0.000 0.815 164 E CB -0.470 29.205 29.700 -0.042 0.000 0.770 164 E HN 0.853 nan 8.360 nan 0.000 0.453 165 T N -0.219 114.301 114.554 -0.056 0.000 2.847 165 T HA 0.151 4.501 4.350 0.000 0.000 0.279 165 T C 0.464 175.140 174.700 -0.041 0.000 0.984 165 T CA -0.300 61.770 62.100 -0.051 0.000 0.988 165 T CB 0.792 69.614 68.868 -0.076 0.000 1.040 165 T HN 0.109 nan 8.240 nan 0.000 0.528 166 D N -0.916 119.467 120.400 -0.028 0.000 2.370 166 D HA 0.070 4.710 4.640 0.000 0.000 0.230 166 D C 0.751 176.971 176.300 -0.134 0.000 1.143 166 D CA -0.131 53.865 54.000 -0.006 0.000 0.834 166 D CB 0.086 40.927 40.800 0.068 0.000 0.944 166 D HN 0.785 nan 8.370 nan 0.000 0.504 167 E N 0.614 120.733 120.200 -0.135 0.000 2.256 167 E HA 0.004 4.354 4.350 0.000 0.000 0.198 167 E C 1.306 177.837 176.600 -0.116 0.000 0.908 167 E CA 0.041 56.345 56.400 -0.160 0.000 0.915 167 E CB 0.151 29.780 29.700 -0.118 0.000 0.890 167 E HN 0.274 nan 8.360 nan 0.000 0.484 168 E N 1.363 121.457 120.200 -0.176 0.000 2.265 168 E HA -0.096 4.254 4.350 0.000 0.000 0.196 168 E C 1.763 178.382 176.600 0.032 0.000 0.996 168 E CA 0.860 57.147 56.400 -0.188 0.000 0.832 168 E CB 0.023 29.526 29.700 -0.329 0.000 0.756 168 E HN 0.156 nan 8.360 nan 0.000 0.491 169 A N 0.964 123.784 122.820 0.001 0.000 2.132 169 A HA 0.014 4.334 4.320 0.000 0.000 0.213 169 A C 1.988 179.589 177.584 0.029 0.000 1.154 169 A CA 0.371 52.442 52.037 0.057 0.000 0.753 169 A CB 0.034 19.093 19.000 0.098 0.000 0.826 169 A HN -0.043 nan 8.150 nan 0.000 0.469 170 R N -0.076 120.340 120.500 -0.139 0.000 2.307 170 R HA 0.235 4.575 4.340 0.000 0.000 0.199 170 R C 1.411 177.694 176.300 -0.029 0.000 1.000 170 R CA 1.343 57.234 56.100 -0.348 0.000 1.023 170 R CB -0.547 29.399 30.300 -0.590 0.000 0.908 170 R HN 0.371 nan 8.270 nan 0.000 0.473 171 A N -0.308 122.577 122.820 0.107 0.000 1.983 171 A HA 0.138 4.458 4.320 0.000 0.000 0.207 171 A C 1.654 179.369 177.584 0.217 0.000 1.412 171 A CA 0.341 52.495 52.037 0.195 0.000 0.750 171 A CB -0.762 18.429 19.000 0.318 0.000 1.047 171 A HN 0.243 nan 8.150 nan 0.000 0.504 172 L N 0.584 121.942 121.223 0.227 0.000 2.010 172 L HA -0.215 4.125 4.340 0.000 0.000 0.219 172 L C 2.124 179.122 176.870 0.213 0.000 1.077 172 L CA 2.233 57.208 54.840 0.225 0.000 0.773 172 L CB -0.670 41.506 42.059 0.195 0.000 0.892 172 L HN 0.417 nan 8.230 nan 0.000 0.436 173 L N -1.300 120.013 121.223 0.149 0.000 2.240 173 L HA -0.060 4.280 4.340 0.000 0.000 0.211 173 L C 2.553 179.629 176.870 0.343 0.000 1.106 173 L CA 0.534 55.413 54.840 0.065 0.000 0.793 173 L CB -0.698 41.107 42.059 -0.422 0.000 0.927 173 L HN 0.345 nan 8.230 nan 0.000 0.446 174 E N 1.162 121.610 120.200 0.413 0.000 2.021 174 E HA -0.223 4.127 4.350 0.000 0.000 0.200 174 E C 2.184 178.931 176.600 0.245 0.000 1.015 174 E CA 1.689 58.337 56.400 0.414 0.000 0.824 174 E CB -0.295 29.618 29.700 0.355 0.000 0.762 174 E HN 0.395 nan 8.360 nan 0.000 0.454 175 L N 0.287 121.640 121.223 0.217 0.000 1.924 175 L HA -0.256 4.084 4.340 0.000 0.000 0.222 175 L C 2.867 179.861 176.870 0.206 0.000 1.081 175 L CA 1.415 56.356 54.840 0.169 0.000 0.780 175 L CB -1.135 41.012 42.059 0.148 0.000 0.891 175 L HN 0.150 nan 8.230 nan 0.000 0.434 176 L N 0.057 121.448 121.223 0.281 0.000 2.251 176 L HA -0.302 4.038 4.340 0.000 0.000 0.226 176 L C 1.152 178.185 176.870 0.272 0.000 1.103 176 L CA 1.612 56.660 54.840 0.347 0.000 0.827 176 L CB -0.972 41.388 42.059 0.501 0.000 0.907 176 L HN 0.757 nan 8.230 nan 0.000 0.449 177 G N -1.942 107.015 108.800 0.262 0.000 2.467 177 G HA2 -0.039 3.921 3.960 0.000 0.000 0.226 177 G HA3 -0.039 3.921 3.960 0.000 0.000 0.226 177 G C -0.648 174.133 174.900 -0.198 0.000 1.162 177 G CA -0.902 44.215 45.100 0.028 0.000 0.838 177 G HN 0.030 nan 8.290 nan 0.000 0.498 178 F N 1.857 121.684 119.950 -0.206 0.000 2.430 178 F HA 0.443 4.970 4.527 0.000 0.000 0.362 178 F C -1.810 173.447 175.800 -0.904 0.000 1.103 178 F CA -2.578 55.135 58.000 -0.478 0.000 1.045 178 F CB 2.553 41.244 39.000 -0.514 0.000 1.276 178 F HN -0.018 nan 8.300 nan 0.000 0.444 179 P HA 0.047 nan 4.420 nan 0.000 0.265 179 P C -0.099 177.063 177.300 -0.229 0.000 1.222 179 P CA 0.388 63.343 63.100 -0.242 0.000 0.767 179 P CB 0.326 32.007 31.700 -0.032 0.000 0.801 180 F N 2.240 122.260 119.950 0.117 0.000 2.654 180 F HA 0.304 4.831 4.527 0.000 0.000 0.303 180 F C 1.913 177.747 175.800 0.058 0.000 1.099 180 F CA -0.698 57.373 58.000 0.118 0.000 1.270 180 F CB 0.240 39.305 39.000 0.109 0.000 1.024 180 F HN 0.299 nan 8.300 nan 0.000 0.548 181 R N 1.501 122.074 120.500 0.123 0.000 4.000 181 R HA -0.273 4.067 4.340 0.000 0.000 0.348 181 R C -0.527 175.815 176.300 0.069 0.000 1.204 181 R CA 1.014 57.140 56.100 0.043 0.000 0.987 181 R CB -1.128 29.202 30.300 0.049 0.000 1.446 181 R HN 0.293 nan 8.270 nan 0.000 0.555 182 K N 0.000 120.470 120.400 0.116 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.341 56.287 0.089 0.000 0.838 182 K CB 0.000 32.526 32.500 0.043 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543