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 1tqc_1_C DATA FIRST_RESID 1 DATA SEQUENCE DVVMSQTPLT LSVTIGQPAS IScKSSQSDK TYLNWLLQRP GQSPKRLIYL DATA SEQUENCE VSRLDSGVPD RFTGSGSGTD FTLKISRVEA EDLGIYFcWQ GSHFPQTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 V N 1.987 121.895 119.914 -0.010 0.000 2.694 2 V HA 0.151 4.271 4.120 0.000 0.000 0.306 2 V C 0.359 176.461 176.094 0.013 0.000 1.054 2 V CA 0.179 62.470 62.300 -0.016 0.000 1.161 2 V CB 0.957 32.767 31.823 -0.021 0.000 0.916 2 V HN 0.338 nan 8.190 nan 0.000 0.490 3 V N 6.595 126.522 119.914 0.022 0.000 2.409 3 V HA 0.437 4.557 4.120 0.000 0.000 0.291 3 V C 0.039 176.169 176.094 0.059 0.000 1.020 3 V CA -0.778 61.545 62.300 0.038 0.000 0.848 3 V CB 1.684 33.527 31.823 0.033 0.000 0.990 3 V HN 0.721 nan 8.190 nan 0.000 0.430 4 M N 3.414 123.057 119.600 0.072 0.000 2.113 4 M HA 0.402 4.882 4.480 0.000 0.000 0.352 4 M C 0.021 176.386 176.300 0.108 0.000 1.170 4 M CA 0.010 55.369 55.300 0.097 0.000 1.053 4 M CB 0.976 33.632 32.600 0.094 0.000 1.601 4 M HN 0.525 nan 8.290 nan 0.000 0.459 5 S N 3.214 118.987 115.700 0.121 0.000 2.475 5 S HA 0.286 4.756 4.470 0.000 0.000 0.249 5 S C -0.090 174.601 174.600 0.151 0.000 1.298 5 S CA -0.620 57.649 58.200 0.116 0.000 1.125 5 S CB 0.537 63.792 63.200 0.091 0.000 1.054 5 S HN 0.623 nan 8.310 nan 0.000 0.484 6 Q N 2.580 122.486 119.800 0.177 0.000 2.286 6 Q HA 0.446 4.786 4.340 0.000 0.000 0.257 6 Q C -0.376 175.732 176.000 0.179 0.000 0.941 6 Q CA -0.123 55.818 55.803 0.231 0.000 0.912 6 Q CB 0.615 29.532 28.738 0.299 0.000 1.192 6 Q HN 0.638 nan 8.270 nan 0.000 0.410 7 T N 1.521 116.177 114.554 0.169 0.000 2.900 7 T HA 0.659 5.009 4.350 0.000 0.000 0.303 7 T C -2.794 171.965 174.700 0.099 0.000 1.142 7 T CA -1.860 60.310 62.100 0.116 0.000 1.007 7 T CB 1.799 70.718 68.868 0.086 0.000 1.156 7 T HN 0.371 nan 8.240 nan 0.000 0.490 8 P HA 0.381 nan 4.420 nan 0.000 0.282 8 P C 0.833 178.181 177.300 0.080 0.000 1.287 8 P CA -0.906 62.231 63.100 0.062 0.000 0.792 8 P CB 0.633 32.356 31.700 0.039 0.000 1.163 9 L N -1.234 120.029 121.223 0.067 0.000 2.313 9 L HA 0.078 4.418 4.340 0.000 0.000 0.214 9 L C 0.491 177.405 176.870 0.075 0.000 1.119 9 L CA 1.818 56.702 54.840 0.073 0.000 0.809 9 L CB -0.753 41.335 42.059 0.049 0.000 0.933 9 L HN 0.437 nan 8.230 nan 0.000 0.449 10 T N -0.579 114.010 114.554 0.059 0.000 2.868 10 T HA 0.600 4.950 4.350 0.000 0.000 0.306 10 T C -0.817 173.911 174.700 0.047 0.000 1.224 10 T CA -0.430 61.706 62.100 0.060 0.000 1.012 10 T CB 2.917 71.810 68.868 0.042 0.000 1.221 10 T HN -0.169 nan 8.240 nan 0.000 0.499 11 L N 1.222 122.478 121.223 0.055 0.000 2.493 11 L HA 0.606 4.946 4.340 0.000 0.000 0.265 11 L C -0.773 176.132 176.870 0.058 0.000 0.954 11 L CA -0.637 54.225 54.840 0.037 0.000 0.844 11 L CB 2.402 44.465 42.059 0.007 0.000 1.302 11 L HN 0.577 nan 8.230 nan 0.000 0.405 12 S N 2.100 117.831 115.700 0.052 0.000 2.594 12 S HA 0.628 5.098 4.470 0.000 0.000 0.322 12 S C -0.652 173.981 174.600 0.054 0.000 1.085 12 S CA -0.392 57.857 58.200 0.081 0.000 1.116 12 S CB 1.252 64.509 63.200 0.095 0.000 0.979 12 S HN 0.239 nan 8.310 nan 0.000 0.465 13 V N 3.779 123.720 119.914 0.046 0.000 2.555 13 V HA 0.479 4.599 4.120 0.000 0.000 0.302 13 V C 0.276 176.379 176.094 0.015 0.000 1.038 13 V CA -0.762 61.546 62.300 0.013 0.000 0.887 13 V CB 2.179 33.989 31.823 -0.021 0.000 0.991 13 V HN 0.751 nan 8.190 nan 0.000 0.434 14 T N 5.335 119.891 114.554 0.002 0.000 2.869 14 T HA 0.483 4.833 4.350 0.000 0.000 0.295 14 T C 0.322 175.010 174.700 -0.020 0.000 0.987 14 T CA -0.141 61.956 62.100 -0.005 0.000 1.109 14 T CB 0.456 69.321 68.868 -0.004 0.000 0.932 14 T HN 0.395 nan 8.240 nan 0.000 0.518 15 I N 2.488 123.044 120.570 -0.024 0.000 2.919 15 I HA 0.107 4.277 4.170 0.000 0.000 0.303 15 I C 1.606 177.703 176.117 -0.033 0.000 1.221 15 I CA 1.155 62.438 61.300 -0.029 0.000 1.444 15 I CB 0.004 37.988 38.000 -0.028 0.000 1.331 15 I HN 1.033 nan 8.210 nan 0.000 0.572 16 G N 3.661 112.436 108.800 -0.042 0.000 2.195 16 G HA2 -0.190 3.770 3.960 0.000 0.000 0.246 16 G HA3 -0.190 3.770 3.960 0.000 0.000 0.246 16 G C 0.203 175.073 174.900 -0.051 0.000 0.984 16 G CA -0.415 44.659 45.100 -0.044 0.000 0.633 16 G HN 0.523 nan 8.290 nan 0.000 0.525 17 Q N 0.758 120.525 119.800 -0.054 0.000 2.193 17 Q HA 0.531 4.871 4.340 0.000 0.000 0.246 17 Q C -1.698 174.251 176.000 -0.085 0.000 0.959 17 Q CA -1.770 53.998 55.803 -0.058 0.000 0.904 17 Q CB 1.946 30.658 28.738 -0.043 0.000 1.238 17 Q HN 0.328 nan 8.270 nan 0.000 0.469 18 P HA 0.295 nan 4.420 nan 0.000 0.327 18 P C -1.186 176.035 177.300 -0.133 0.000 1.342 18 P CA -0.097 62.932 63.100 -0.117 0.000 0.761 18 P CB 0.467 32.109 31.700 -0.096 0.000 1.675 19 A N -1.333 121.398 122.820 -0.148 0.000 2.272 19 A HA 0.459 4.779 4.320 0.000 0.000 0.286 19 A C -0.793 176.677 177.584 -0.189 0.000 0.977 19 A CA -0.324 51.616 52.037 -0.161 0.000 0.822 19 A CB -0.608 18.274 19.000 -0.197 0.000 0.955 19 A HN 0.611 nan 8.150 nan 0.000 0.349 20 S N 2.381 117.988 115.700 -0.154 0.000 2.647 20 S HA 0.821 5.292 4.470 0.000 0.000 0.300 20 S C -0.526 173.987 174.600 -0.144 0.000 1.129 20 S CA -0.620 57.484 58.200 -0.160 0.000 1.029 20 S CB 0.846 63.983 63.200 -0.104 0.000 1.007 20 S HN 0.870 nan 8.310 nan 0.000 0.484 21 I N 2.643 123.084 120.570 -0.214 0.000 2.437 21 I HA 0.495 4.665 4.170 0.000 0.000 0.298 21 I C 0.321 176.421 176.117 -0.029 0.000 0.984 21 I CA -0.620 60.596 61.300 -0.140 0.000 1.214 21 I CB 1.997 39.859 38.000 -0.231 0.000 1.365 21 I HN 0.709 nan 8.210 nan 0.000 0.469 22 S N 4.569 120.345 115.700 0.126 0.000 2.472 22 S HA 0.510 4.980 4.470 0.000 0.000 0.303 22 S C -1.079 173.750 174.600 0.382 0.000 1.099 22 S CA -0.358 57.984 58.200 0.236 0.000 1.077 22 S CB 1.143 64.427 63.200 0.140 0.000 1.031 22 S HN 0.716 nan 8.310 nan 0.000 0.487 23 c N 5.530 124.419 118.600 0.481 0.000 2.547 23 c HA 0.508 5.078 4.570 0.000 0.000 0.327 23 c C -0.557 173.745 174.090 0.353 0.000 1.076 23 c CA -0.824 55.752 56.329 0.412 0.000 1.390 23 c CB 0.044 42.768 42.510 0.356 0.000 1.918 23 c HN 0.869 nan 8.230 nan 0.000 0.438 24 K N 2.623 123.163 120.400 0.234 0.000 2.185 24 K HA 0.540 4.860 4.320 0.000 0.000 0.269 24 K C 0.064 176.767 176.600 0.172 0.000 0.987 24 K CA -0.001 56.394 56.287 0.180 0.000 0.865 24 K CB 1.674 34.236 32.500 0.102 0.000 1.090 24 K HN 0.718 nan 8.250 nan 0.000 0.450 25 S N 0.121 115.939 115.700 0.196 0.000 2.578 25 S HA 0.098 4.568 4.470 0.000 0.000 0.283 25 S C 1.036 175.686 174.600 0.085 0.000 1.195 25 S CA -0.737 57.553 58.200 0.149 0.000 1.050 25 S CB 1.601 64.921 63.200 0.200 0.000 1.012 25 S HN 0.609 nan 8.310 nan 0.000 0.511 26 S N 0.633 116.363 115.700 0.050 0.000 2.555 26 S HA 0.045 4.515 4.470 0.000 0.000 0.230 26 S C 0.436 175.038 174.600 0.003 0.000 0.978 26 S CA 0.159 58.373 58.200 0.024 0.000 0.934 26 S CB -0.538 62.671 63.200 0.014 0.000 0.766 26 S HN 0.892 nan 8.310 nan 0.000 0.533 27 Q N 0.021 119.818 119.800 -0.005 0.000 2.391 27 Q HA 0.508 4.848 4.340 0.000 0.000 0.279 27 Q C 0.180 176.173 176.000 -0.013 0.000 1.028 27 Q CA -0.413 55.364 55.803 -0.043 0.000 0.836 27 Q CB 1.725 30.386 28.738 -0.129 0.000 1.414 27 Q HN 0.146 nan 8.270 nan 0.000 0.397 28 S N 1.595 117.303 115.700 0.014 0.000 3.220 28 S HA -0.178 4.292 4.470 0.000 0.000 0.265 28 S C 0.518 175.227 174.600 0.182 0.000 1.562 28 S CA 2.130 60.389 58.200 0.099 0.000 1.405 28 S CB -0.103 63.155 63.200 0.096 0.000 0.564 28 S HN 0.857 nan 8.310 nan 0.000 0.365 29 D N -1.154 119.320 120.400 0.125 0.000 3.105 29 D HA 0.253 4.893 4.640 0.000 0.000 0.291 29 D C -0.197 176.124 176.300 0.034 0.000 1.218 29 D CA 0.090 54.098 54.000 0.013 0.000 1.029 29 D CB -0.104 40.782 40.800 0.144 0.000 1.207 29 D HN 0.585 nan 8.370 nan 0.000 0.437 30 K N -0.506 119.880 120.400 -0.023 0.000 2.315 30 K HA -0.157 4.164 4.320 0.000 0.000 0.278 30 K C -0.729 175.783 176.600 -0.146 0.000 1.367 30 K CA 1.009 57.175 56.287 -0.201 0.000 1.203 30 K CB -0.512 31.657 32.500 -0.552 0.000 0.726 30 K HN 0.207 nan 8.250 nan 0.000 0.477 31 T N 2.129 116.550 114.554 -0.222 0.000 2.893 31 T HA 0.285 4.635 4.350 0.000 0.000 0.324 31 T C -0.925 173.660 174.700 -0.190 0.000 1.082 31 T CA -0.517 61.544 62.100 -0.065 0.000 0.983 31 T CB -0.020 68.872 68.868 0.041 0.000 1.005 31 T HN 0.278 nan 8.240 nan 0.000 0.475 32 Y N 3.560 123.780 120.300 -0.134 0.000 2.623 32 Y HA 0.294 4.844 4.550 -0.001 0.000 0.341 32 Y C 0.414 176.137 175.900 -0.296 0.000 1.292 32 Y CA -0.940 57.045 58.100 -0.192 0.000 1.840 32 Y CB -0.053 38.293 38.460 -0.189 0.000 1.865 32 Y HN 0.348 nan 8.280 nan 0.000 0.440 33 L N 4.057 125.115 121.223 -0.276 0.000 2.296 33 L HA 0.506 4.846 4.340 0.000 0.000 0.286 33 L C -1.119 175.516 176.870 -0.392 0.000 1.023 33 L CA -0.214 54.336 54.840 -0.483 0.000 0.812 33 L CB 1.025 42.557 42.059 -0.878 0.000 1.223 33 L HN 0.494 nan 8.230 nan 0.000 0.421 34 N N 4.752 123.212 118.700 -0.400 0.000 2.284 34 N HA 0.336 5.076 4.740 0.000 0.000 0.300 34 N C -1.616 173.722 175.510 -0.286 0.000 1.047 34 N CA -0.283 52.620 53.050 -0.245 0.000 0.821 34 N CB 1.584 39.965 38.487 -0.176 0.000 1.337 34 N HN 0.540 nan 8.380 nan 0.000 0.482 35 W N 1.902 123.213 121.300 0.018 0.000 2.429 35 W HA 0.519 5.180 4.660 0.000 0.000 0.314 35 W C -0.440 176.019 176.519 -0.099 0.000 1.062 35 W CA -0.602 56.745 57.345 0.003 0.000 1.211 35 W CB 1.038 30.541 29.460 0.072 0.000 1.305 35 W HN 0.220 nan 8.180 nan 0.000 0.476 36 L N 3.705 124.879 121.223 -0.081 0.000 2.301 36 L HA 0.636 4.976 4.340 0.000 0.000 0.264 36 L C -0.715 175.890 176.870 -0.442 0.000 1.016 36 L CA -1.092 53.545 54.840 -0.339 0.000 0.821 36 L CB 1.504 43.180 42.059 -0.639 0.000 1.346 36 L HN 0.334 nan 8.230 nan 0.000 0.429 37 L N 1.532 122.529 121.223 -0.377 0.000 2.410 37 L HA 0.544 4.884 4.340 0.000 0.000 0.270 37 L C -1.209 175.533 176.870 -0.214 0.000 0.983 37 L CA -0.374 54.175 54.840 -0.486 0.000 0.822 37 L CB 1.875 43.567 42.059 -0.612 0.000 1.285 37 L HN 0.746 nan 8.230 nan 0.000 0.409 38 Q N 5.559 125.309 119.800 -0.084 0.000 2.401 38 Q HA 0.392 4.732 4.340 0.000 0.000 0.260 38 Q C -0.893 175.113 176.000 0.011 0.000 1.034 38 Q CA -0.674 55.159 55.803 0.051 0.000 0.737 38 Q CB 1.157 30.026 28.738 0.219 0.000 1.227 38 Q HN 0.640 nan 8.270 nan 0.000 0.488 39 R N 3.069 123.560 120.500 -0.015 0.000 2.679 39 R HA 0.219 4.560 4.340 0.000 0.000 0.269 39 R C -2.269 174.043 176.300 0.020 0.000 1.076 39 R CA -1.583 54.516 56.100 -0.002 0.000 1.160 39 R CB 0.020 30.313 30.300 -0.011 0.000 1.054 39 R HN 0.470 nan 8.270 nan 0.000 0.507 40 P HA -0.025 nan 4.420 nan 0.000 0.260 40 P C 0.461 177.770 177.300 0.016 0.000 1.207 40 P CA 1.048 64.164 63.100 0.027 0.000 0.780 40 P CB 0.460 32.173 31.700 0.022 0.000 0.789 41 G N 2.062 110.873 108.800 0.018 0.000 2.308 41 G HA2 -0.201 3.759 3.960 0.000 0.000 0.221 41 G HA3 -0.201 3.759 3.960 0.000 0.000 0.221 41 G C 0.340 175.245 174.900 0.009 0.000 1.032 41 G CA -0.399 44.707 45.100 0.011 0.000 0.623 41 G HN 0.488 nan 8.290 nan 0.000 0.506 42 Q N 0.689 120.496 119.800 0.011 0.000 2.397 42 Q HA 0.659 4.999 4.340 0.000 0.000 0.193 42 Q C 0.047 176.059 176.000 0.021 0.000 1.083 42 Q CA 0.116 55.926 55.803 0.012 0.000 1.108 42 Q CB 0.587 29.329 28.738 0.007 0.000 1.172 42 Q HN 0.284 nan 8.270 nan 0.000 0.617 43 S N 0.527 116.243 115.700 0.027 0.000 2.593 43 S HA 0.489 4.960 4.470 0.000 0.000 0.297 43 S C -2.269 172.373 174.600 0.070 0.000 1.112 43 S CA -1.194 57.032 58.200 0.043 0.000 1.043 43 S CB 1.196 64.419 63.200 0.038 0.000 1.054 43 S HN 0.289 nan 8.310 nan 0.000 0.516 44 P HA 0.162 nan 4.420 nan 0.000 0.270 44 P C -0.982 176.371 177.300 0.089 0.000 1.216 44 P CA 0.042 63.246 63.100 0.173 0.000 0.788 44 P CB 0.352 32.300 31.700 0.413 0.000 0.883 45 K N 1.122 121.531 120.400 0.014 0.000 2.565 45 K HA 0.308 4.628 4.320 0.000 0.000 0.251 45 K C -0.982 175.589 176.600 -0.048 0.000 0.956 45 K CA -0.618 55.664 56.287 -0.008 0.000 0.809 45 K CB 1.336 33.815 32.500 -0.035 0.000 1.267 45 K HN 0.222 nan 8.250 nan 0.000 0.438 46 R N 4.714 125.210 120.500 -0.007 0.000 2.491 46 R HA 0.249 4.589 4.340 0.000 0.000 0.283 46 R C 0.076 176.365 176.300 -0.019 0.000 1.072 46 R CA 0.149 56.248 56.100 -0.001 0.000 1.048 46 R CB 0.382 30.696 30.300 0.024 0.000 0.983 46 R HN 0.773 nan 8.270 nan 0.000 0.450 47 L N 4.297 125.522 121.223 0.003 0.000 2.526 47 L HA 0.329 4.669 4.340 0.000 0.000 0.210 47 L C 0.411 177.327 176.870 0.076 0.000 1.048 47 L CA 0.209 55.025 54.840 -0.040 0.000 0.852 47 L CB 0.397 42.356 42.059 -0.165 0.000 1.128 47 L HN 0.543 nan 8.230 nan 0.000 0.482 48 I N -0.107 120.571 120.570 0.181 0.000 2.582 48 I HA 0.298 4.469 4.170 0.000 0.000 0.292 48 I C -1.285 174.972 176.117 0.232 0.000 1.066 48 I CA -0.863 60.572 61.300 0.224 0.000 1.053 48 I CB 2.373 40.543 38.000 0.283 0.000 1.241 48 I HN -0.046 nan 8.210 nan 0.000 0.421 49 Y N 3.581 123.887 120.300 0.010 0.000 2.605 49 Y HA 0.686 5.236 4.550 -0.001 0.000 0.343 49 Y C 0.122 175.976 175.900 -0.077 0.000 1.036 49 Y CA -1.900 56.160 58.100 -0.067 0.000 1.065 49 Y CB 0.996 39.404 38.460 -0.088 0.000 1.288 49 Y HN 0.462 nan 8.280 nan 0.000 0.481 50 L N 2.155 123.231 121.223 -0.245 0.000 3.660 50 L HA -0.392 3.948 4.340 0.000 0.000 0.440 50 L C 0.555 177.261 176.870 -0.275 0.000 1.262 50 L CA 0.763 55.395 54.840 -0.348 0.000 0.837 50 L CB -1.652 40.131 42.059 -0.460 0.000 1.689 50 L HN 0.932 nan 8.230 nan 0.000 0.890 51 V N -3.425 116.383 119.914 -0.176 0.000 0.516 51 V HA -0.472 3.648 4.120 0.000 0.000 0.092 51 V C 1.280 177.407 176.094 0.056 0.000 2.243 51 V CA 2.496 64.785 62.300 -0.018 0.000 3.573 51 V CB -1.368 30.484 31.823 0.048 0.000 0.862 51 V HN 0.860 nan 8.190 nan 0.000 0.902 52 S N -0.934 114.729 115.700 -0.061 0.000 2.893 52 S HA 0.363 4.833 4.470 0.000 0.000 0.258 52 S C 0.176 174.708 174.600 -0.112 0.000 1.034 52 S CA -0.388 57.796 58.200 -0.027 0.000 1.167 52 S CB 0.335 63.540 63.200 0.008 0.000 1.137 52 S HN 0.710 nan 8.310 nan 0.000 0.650 53 R N 1.709 122.016 120.500 -0.322 0.000 2.267 53 R HA 0.401 4.741 4.340 0.000 0.000 0.319 53 R C -0.627 175.582 176.300 -0.152 0.000 1.067 53 R CA -0.214 55.662 56.100 -0.374 0.000 0.936 53 R CB 0.624 30.399 30.300 -0.875 0.000 1.006 53 R HN 0.361 nan 8.270 nan 0.000 0.452 54 L N 3.271 124.511 121.223 0.029 0.000 2.380 54 L HA 0.093 4.433 4.340 0.000 0.000 0.273 54 L C 0.578 177.563 176.870 0.193 0.000 1.138 54 L CA -0.113 54.790 54.840 0.106 0.000 0.832 54 L CB 0.531 42.635 42.059 0.075 0.000 1.124 54 L HN 0.406 nan 8.230 nan 0.000 0.454 55 D N 1.449 121.953 120.400 0.173 0.000 2.372 55 D HA 0.031 4.671 4.640 0.000 0.000 0.243 55 D C 0.264 176.591 176.300 0.044 0.000 1.121 55 D CA 0.008 54.071 54.000 0.105 0.000 0.898 55 D CB 1.328 42.147 40.800 0.032 0.000 1.202 55 D HN 0.569 nan 8.370 nan 0.000 0.428 56 S N 0.606 116.320 115.700 0.022 0.000 2.626 56 S HA 0.239 4.709 4.470 0.000 0.000 0.303 56 S C 1.198 175.798 174.600 0.001 0.000 1.256 56 S CA 0.311 58.518 58.200 0.013 0.000 1.069 56 S CB 0.586 63.787 63.200 0.001 0.000 0.807 56 S HN 0.782 nan 8.310 nan 0.000 0.500 57 G N 1.867 110.671 108.800 0.008 0.000 2.195 57 G HA2 -0.210 3.750 3.960 0.000 0.000 0.224 57 G HA3 -0.210 3.750 3.960 0.000 0.000 0.224 57 G C -0.022 174.877 174.900 -0.001 0.000 0.990 57 G CA -0.165 44.936 45.100 0.003 0.000 0.639 57 G HN 1.360 nan 8.290 nan 0.000 0.514 58 V N 2.237 122.147 119.914 -0.007 0.000 2.465 58 V HA 0.527 4.647 4.120 0.000 0.000 0.279 58 V C -1.578 174.555 176.094 0.064 0.000 1.045 58 V CA -1.541 60.742 62.300 -0.029 0.000 0.938 58 V CB 1.376 33.137 31.823 -0.104 0.000 0.986 58 V HN 0.156 nan 8.190 nan 0.000 0.467 59 P HA 0.228 nan 4.420 nan 0.000 0.275 59 P C 0.363 177.794 177.300 0.218 0.000 1.227 59 P CA -0.347 62.865 63.100 0.188 0.000 0.781 59 P CB 0.622 32.451 31.700 0.215 0.000 0.906 60 D N 1.601 122.075 120.400 0.123 0.000 2.280 60 D HA -0.184 4.456 4.640 0.000 0.000 0.206 60 D C 1.742 178.092 176.300 0.084 0.000 0.988 60 D CA 1.037 55.092 54.000 0.092 0.000 0.886 60 D CB -0.013 40.816 40.800 0.048 0.000 0.914 60 D HN 0.364 nan 8.370 nan 0.000 0.473 61 R N -0.463 120.083 120.500 0.077 0.000 2.134 61 R HA -0.167 4.173 4.340 0.000 0.000 0.248 61 R C 0.565 176.781 176.300 -0.139 0.000 1.143 61 R CA 0.725 56.780 56.100 -0.075 0.000 0.957 61 R CB -0.504 29.691 30.300 -0.175 0.000 0.867 61 R HN 0.192 nan 8.270 nan 0.000 0.441 62 F N 0.929 120.869 119.950 -0.018 0.000 2.412 62 F HA 0.180 4.707 4.527 0.000 0.000 0.348 62 F C 0.732 176.513 175.800 -0.033 0.000 1.102 62 F CA -0.165 57.813 58.000 -0.036 0.000 1.196 62 F CB 1.314 40.312 39.000 -0.003 0.000 1.144 62 F HN -0.040 nan 8.300 nan 0.000 0.541 63 T N -0.091 114.523 114.554 0.099 0.000 2.993 63 T HA 0.748 5.098 4.350 0.000 0.000 0.312 63 T C -0.484 174.235 174.700 0.031 0.000 1.115 63 T CA -0.917 61.219 62.100 0.060 0.000 1.027 63 T CB 1.392 70.273 68.868 0.023 0.000 1.116 63 T HN 0.862 nan 8.240 nan 0.000 0.464 64 G N 1.036 109.889 108.800 0.087 0.000 2.441 64 G HA2 0.783 4.744 3.960 0.000 0.000 0.334 64 G HA3 0.783 4.744 3.960 0.000 0.000 0.334 64 G C -0.621 174.382 174.900 0.171 0.000 1.161 64 G CA -0.510 44.691 45.100 0.169 0.000 0.935 64 G HN 1.593 nan 8.290 nan 0.000 0.488 65 S N -1.258 114.586 115.700 0.240 0.000 2.655 65 S HA 0.917 5.387 4.470 0.000 0.000 0.266 65 S C -0.002 174.729 174.600 0.217 0.000 1.149 65 S CA 0.160 58.468 58.200 0.180 0.000 0.818 65 S CB 1.346 64.599 63.200 0.088 0.000 1.130 65 S HN 2.627 nan 8.310 nan 0.000 0.476 66 G N -0.000 108.860 108.800 0.101 0.000 2.409 66 G HA2 0.482 4.442 3.960 0.000 0.000 0.421 66 G HA3 0.482 4.442 3.960 0.000 0.000 0.421 66 G C -0.459 174.404 174.900 -0.061 0.000 1.259 66 G CA 0.305 45.376 45.100 -0.048 0.000 1.011 66 G HN 2.678 nan 8.290 nan 0.000 0.497 67 S N -2.646 112.860 115.700 -0.322 0.000 2.710 67 S HA 0.704 5.174 4.470 0.000 0.000 0.274 67 S C 1.312 175.775 174.600 -0.228 0.000 1.029 67 S CA 0.679 58.806 58.200 -0.122 0.000 0.864 67 S CB 0.919 64.119 63.200 0.001 0.000 1.103 67 S HN 3.160 nan 8.310 nan 0.000 0.460 68 G N 1.445 110.241 108.800 -0.007 0.000 5.206 68 G HA2 -0.355 3.605 3.960 0.000 0.000 0.328 68 G HA3 -0.355 3.605 3.960 0.000 0.000 0.328 68 G C 0.942 175.838 174.900 -0.006 0.000 1.382 68 G CA 2.054 47.157 45.100 0.005 0.000 0.994 68 G HN 2.380 nan 8.290 nan 0.000 0.800 69 T N -3.425 111.003 114.554 -0.210 0.000 3.028 69 T HA 0.346 4.697 4.350 0.000 0.000 0.262 69 T C -0.030 174.441 174.700 -0.381 0.000 0.916 69 T CA 0.844 62.852 62.100 -0.153 0.000 0.873 69 T CB 0.856 69.702 68.868 -0.038 0.000 1.232 69 T HN 0.434 nan 8.240 nan 0.000 0.529 70 D N 1.318 121.355 120.400 -0.605 0.000 2.280 70 D HA 0.564 5.205 4.640 0.000 0.000 0.236 70 D C -1.237 174.617 176.300 -0.744 0.000 1.082 70 D CA -0.139 53.587 54.000 -0.457 0.000 0.834 70 D CB 1.264 41.936 40.800 -0.214 0.000 1.100 70 D HN 0.256 nan 8.370 nan 0.000 0.486 71 F N 0.153 120.196 119.950 0.155 0.000 2.593 71 F HA 0.478 5.005 4.527 -0.000 0.000 0.320 71 F C 0.515 176.518 175.800 0.339 0.000 1.060 71 F CA -0.632 57.513 58.000 0.242 0.000 0.940 71 F CB 2.335 41.483 39.000 0.246 0.000 1.268 71 F HN -0.079 nan 8.300 nan 0.000 0.475 72 T N 2.586 117.453 114.554 0.522 0.000 3.071 72 T HA 0.378 4.728 4.350 0.000 0.000 0.311 72 T C -1.765 172.928 174.700 -0.011 0.000 1.042 72 T CA -0.446 61.805 62.100 0.252 0.000 1.028 72 T CB 1.666 70.592 68.868 0.095 0.000 1.068 72 T HN 0.441 nan 8.240 nan 0.000 0.451 73 L N 3.615 124.520 121.223 -0.529 0.000 2.257 73 L HA 0.771 5.112 4.340 0.000 0.000 0.290 73 L C -0.314 176.299 176.870 -0.428 0.000 1.044 73 L CA -0.353 53.981 54.840 -0.843 0.000 0.810 73 L CB 0.610 41.701 42.059 -1.614 0.000 1.193 73 L HN 0.462 nan 8.230 nan 0.000 0.425 74 K N 5.170 125.416 120.400 -0.258 0.000 2.221 74 K HA 0.661 4.981 4.320 0.000 0.000 0.258 74 K C -1.291 175.166 176.600 -0.237 0.000 0.944 74 K CA -0.301 55.864 56.287 -0.204 0.000 0.823 74 K CB 1.081 33.506 32.500 -0.124 0.000 1.113 74 K HN 0.638 nan 8.250 nan 0.000 0.431 75 I N 4.614 125.002 120.570 -0.304 0.000 2.464 75 I HA 0.107 4.277 4.170 0.000 0.000 0.277 75 I C 0.985 176.918 176.117 -0.306 0.000 1.040 75 I CA -0.502 60.528 61.300 -0.451 0.000 1.153 75 I CB 1.567 39.218 38.000 -0.581 0.000 1.274 75 I HN 0.828 nan 8.210 nan 0.000 0.469 76 S N 4.886 120.441 115.700 -0.241 0.000 2.365 76 S HA -0.120 4.350 4.470 0.000 0.000 0.225 76 S C 1.100 175.610 174.600 -0.150 0.000 1.039 76 S CA 1.006 59.110 58.200 -0.159 0.000 1.033 76 S CB -0.095 63.035 63.200 -0.116 0.000 0.887 76 S HN 0.633 nan 8.310 nan 0.000 0.447 77 R N 0.519 120.913 120.500 -0.177 0.000 2.468 77 R HA 0.591 4.931 4.340 0.000 0.000 0.302 77 R C -1.513 174.683 176.300 -0.174 0.000 1.041 77 R CA -0.355 55.662 56.100 -0.138 0.000 0.899 77 R CB 2.015 32.258 30.300 -0.095 0.000 1.167 77 R HN 0.123 nan 8.270 nan 0.000 0.483 78 V N 3.292 123.115 119.914 -0.153 0.000 2.953 78 V HA 0.270 4.390 4.120 0.000 0.000 0.304 78 V C 0.179 176.229 176.094 -0.073 0.000 1.073 78 V CA 0.100 62.315 62.300 -0.142 0.000 1.064 78 V CB 1.540 33.293 31.823 -0.117 0.000 1.047 78 V HN 0.829 nan 8.190 nan 0.000 0.478 79 E N 1.703 121.884 120.200 -0.033 0.000 2.416 79 E HA 0.568 4.918 4.350 0.000 0.000 0.280 79 E C 0.425 177.045 176.600 0.033 0.000 1.055 79 E CA -0.326 56.074 56.400 -0.001 0.000 0.825 79 E CB 1.370 31.071 29.700 0.002 0.000 1.312 79 E HN 0.555 nan 8.360 nan 0.000 0.452 80 A N 1.880 124.712 122.820 0.020 0.000 1.899 80 A HA -0.426 3.894 4.320 0.000 0.000 0.230 80 A C 1.962 179.575 177.584 0.049 0.000 1.593 80 A CA 3.008 55.058 52.037 0.022 0.000 0.728 80 A CB -1.553 17.449 19.000 0.004 0.000 0.848 80 A HN 0.864 nan 8.150 nan 0.000 0.490 81 E N -0.942 119.294 120.200 0.061 0.000 2.273 81 E HA -0.250 4.100 4.350 0.000 0.000 0.198 81 E C 0.897 177.574 176.600 0.129 0.000 1.002 81 E CA 1.317 57.764 56.400 0.079 0.000 0.828 81 E CB -0.558 29.191 29.700 0.083 0.000 0.747 81 E HN 0.639 nan 8.360 nan 0.000 0.491 82 D N 1.433 121.941 120.400 0.180 0.000 2.269 82 D HA -0.006 4.634 4.640 0.000 0.000 0.208 82 D C 1.060 177.545 176.300 0.308 0.000 0.963 82 D CA 0.320 54.503 54.000 0.305 0.000 0.864 82 D CB -0.330 40.632 40.800 0.270 0.000 0.936 82 D HN 0.274 nan 8.370 nan 0.000 0.505 83 L N -0.442 120.894 121.223 0.188 0.000 2.506 83 L HA 0.440 4.781 4.340 0.000 0.000 0.281 83 L C 0.667 177.636 176.870 0.164 0.000 1.228 83 L CA 0.547 55.494 54.840 0.180 0.000 0.850 83 L CB 0.288 42.408 42.059 0.101 0.000 1.110 83 L HN 0.148 nan 8.230 nan 0.000 0.496 84 G N 2.492 111.407 108.800 0.192 0.000 2.302 84 G HA2 0.153 4.113 3.960 0.000 0.000 0.264 84 G HA3 0.153 4.113 3.960 0.000 0.000 0.264 84 G C -1.306 173.715 174.900 0.202 0.000 1.335 84 G CA -0.532 44.646 45.100 0.131 0.000 0.982 84 G HN 0.822 nan 8.290 nan 0.000 0.473 85 I N 0.885 121.542 120.570 0.145 0.000 2.354 85 I HA 0.509 4.679 4.170 0.000 0.000 0.292 85 I C -0.777 175.484 176.117 0.241 0.000 0.989 85 I CA -0.654 60.794 61.300 0.247 0.000 1.188 85 I CB 1.357 39.495 38.000 0.231 0.000 1.342 85 I HN 0.402 nan 8.210 nan 0.000 0.457 86 Y N 6.370 126.831 120.300 0.268 0.000 2.487 86 Y HA 0.682 5.232 4.550 0.000 0.000 0.337 86 Y C -0.227 175.948 175.900 0.458 0.000 1.076 86 Y CA -0.752 57.504 58.100 0.260 0.000 1.115 86 Y CB 1.739 40.309 38.460 0.183 0.000 1.235 86 Y HN 0.436 nan 8.280 nan 0.000 0.468 87 F N -0.368 119.902 119.950 0.534 0.000 2.703 87 F HA 0.640 5.167 4.527 0.000 0.000 0.308 87 F C -1.241 174.816 175.800 0.428 0.000 1.126 87 F CA -1.946 56.336 58.000 0.470 0.000 0.959 87 F CB 0.164 39.333 39.000 0.282 0.000 1.297 87 F HN 0.624 nan 8.300 nan 0.000 0.441 88 c N 0.520 119.324 118.600 0.341 0.000 2.358 88 c HA 0.874 5.444 4.570 0.000 0.000 0.354 88 c C -1.224 172.978 174.090 0.187 0.000 1.183 88 c CA -0.526 55.670 56.329 -0.221 0.000 2.150 88 c CB 1.542 43.462 42.510 -0.984 0.000 2.361 88 c HN 1.100 nan 8.230 nan 0.000 0.535 89 W N 3.638 124.797 121.300 -0.234 0.000 3.042 89 W HA 0.572 5.233 4.660 0.002 0.000 0.337 89 W C -1.415 174.891 176.519 -0.355 0.000 1.086 89 W CA -0.878 56.288 57.345 -0.297 0.000 1.236 89 W CB 1.439 30.765 29.460 -0.224 0.000 1.381 89 W HN 0.991 nan 8.180 nan 0.000 0.472 90 Q N 3.228 123.077 119.800 0.081 0.000 2.312 90 Q HA 0.744 5.084 4.340 0.000 0.000 0.263 90 Q C 0.020 175.964 176.000 -0.094 0.000 0.995 90 Q CA -0.511 55.238 55.803 -0.090 0.000 0.853 90 Q CB 2.093 30.793 28.738 -0.064 0.000 1.300 90 Q HN 0.623 nan 8.270 nan 0.000 0.448 91 G N 1.221 109.906 108.800 -0.192 0.000 3.863 91 G HA2 0.147 4.107 3.960 0.000 0.000 0.290 91 G HA3 0.147 4.107 3.960 0.000 0.000 0.290 91 G C 0.220 174.961 174.900 -0.264 0.000 1.018 91 G CA -0.165 44.788 45.100 -0.245 0.000 0.824 91 G HN 0.582 nan 8.290 nan 0.000 0.507 92 S N 0.077 115.709 115.700 -0.114 0.000 2.406 92 S HA 0.103 4.573 4.470 0.000 0.000 0.224 92 S C 0.456 174.804 174.600 -0.421 0.000 1.030 92 S CA 0.504 58.587 58.200 -0.195 0.000 0.958 92 S CB 0.037 63.254 63.200 0.028 0.000 0.811 92 S HN 0.563 nan 8.310 nan 0.000 0.489 93 H N -1.214 117.851 119.070 -0.008 0.000 2.622 93 H HA 0.459 5.016 4.556 0.001 0.000 0.363 93 H C -1.153 174.219 175.328 0.073 0.000 1.151 93 H CA -1.012 55.062 56.048 0.044 0.000 1.184 93 H CB 0.823 30.617 29.762 0.053 0.000 1.643 93 H HN 0.145 nan 8.280 nan 0.000 0.531 94 F N 5.332 125.327 119.950 0.075 0.000 2.444 94 F HA 0.312 4.840 4.527 0.001 0.000 0.360 94 F C -2.045 173.795 175.800 0.065 0.000 1.106 94 F CA -1.592 56.435 58.000 0.044 0.000 1.170 94 F CB 0.527 39.538 39.000 0.018 0.000 1.113 94 F HN 0.388 nan 8.300 nan 0.000 0.521 95 P HA 0.214 nan 4.420 nan 0.000 0.287 95 P C -1.599 175.609 177.300 -0.153 0.000 1.270 95 P CA -0.668 62.130 63.100 -0.503 0.000 0.844 95 P CB 1.262 32.643 31.700 -0.531 0.000 1.068 96 Q N 0.545 120.290 119.800 -0.092 0.000 2.392 96 Q HA 0.383 4.723 4.340 0.000 0.000 0.262 96 Q C 0.200 176.161 176.000 -0.066 0.000 1.003 96 Q CA 0.133 55.935 55.803 -0.002 0.000 0.888 96 Q CB 0.095 28.927 28.738 0.157 0.000 1.260 96 Q HN 0.568 nan 8.270 nan 0.000 0.435 97 T N -1.436 113.065 114.554 -0.088 0.000 2.903 97 T HA 0.688 5.038 4.350 0.000 0.000 0.299 97 T C -0.861 173.734 174.700 -0.175 0.000 1.093 97 T CA -0.788 61.266 62.100 -0.077 0.000 1.002 97 T CB 0.761 69.638 68.868 0.015 0.000 1.127 97 T HN 0.328 nan 8.240 nan 0.000 0.488 98 F N 0.321 120.227 119.950 -0.073 0.000 2.497 98 F HA 0.762 5.290 4.527 0.001 0.000 0.331 98 F C 1.187 176.987 175.800 0.000 0.000 1.060 98 F CA -0.742 57.227 58.000 -0.053 0.000 0.989 98 F CB 1.183 40.045 39.000 -0.230 0.000 1.245 98 F HN 0.992 nan 8.300 nan 0.000 0.486 99 G N -0.495 108.472 108.800 0.278 0.000 2.504 99 G HA2 0.420 4.380 3.960 0.000 0.000 0.288 99 G HA3 0.420 4.380 3.960 0.000 0.000 0.288 99 G C 0.828 175.829 174.900 0.168 0.000 1.182 99 G CA -0.430 44.796 45.100 0.209 0.000 0.894 99 G HN 0.945 nan 8.290 nan 0.000 0.521 100 G N -1.119 107.758 108.800 0.127 0.000 2.776 100 G HA2 0.465 4.425 3.960 0.000 0.000 0.209 100 G HA3 0.465 4.425 3.960 0.000 0.000 0.209 100 G C 1.004 175.955 174.900 0.085 0.000 1.145 100 G CA 0.960 46.101 45.100 0.069 0.000 0.791 100 G HN 1.929 nan 8.290 nan 0.000 0.530 101 G N -1.882 107.033 108.800 0.193 0.000 2.690 101 G HA2 0.170 4.130 3.960 0.000 0.000 0.686 101 G HA3 0.170 4.130 3.960 0.000 0.000 0.686 101 G C -0.499 174.550 174.900 0.248 0.000 1.277 101 G CA -0.344 44.909 45.100 0.254 0.000 0.799 101 G HN 0.733 nan 8.290 nan 0.000 0.613 102 T N 1.373 116.105 114.554 0.297 0.000 3.160 102 T HA 0.350 4.701 4.350 0.000 0.000 0.346 102 T C 0.158 175.007 174.700 0.248 0.000 1.027 102 T CA -0.629 61.613 62.100 0.237 0.000 1.287 102 T CB 1.013 70.019 68.868 0.228 0.000 0.997 102 T HN 0.751 nan 8.240 nan 0.000 0.518 103 K N 2.765 123.281 120.400 0.194 0.000 2.453 103 K HA 0.230 4.551 4.320 0.000 0.000 0.280 103 K C -0.309 176.404 176.600 0.189 0.000 1.045 103 K CA -0.380 56.025 56.287 0.195 0.000 1.059 103 K CB 0.207 32.795 32.500 0.147 0.000 0.901 103 K HN 0.349 nan 8.250 nan 0.000 0.475 104 L N 4.845 126.211 121.223 0.238 0.000 2.276 104 L HA 0.282 4.622 4.340 0.000 0.000 0.286 104 L C -0.666 176.313 176.870 0.181 0.000 1.024 104 L CA 0.056 55.009 54.840 0.188 0.000 0.826 104 L CB 1.230 43.416 42.059 0.212 0.000 1.211 104 L HN 0.663 nan 8.230 nan 0.000 0.422 105 E N 5.373 125.668 120.200 0.158 0.000 2.197 105 E HA 0.332 4.682 4.350 0.000 0.000 0.281 105 E C -1.167 175.524 176.600 0.153 0.000 0.995 105 E CA -0.812 55.702 56.400 0.190 0.000 0.808 105 E CB 1.087 30.937 29.700 0.250 0.000 1.093 105 E HN 0.553 nan 8.360 nan 0.000 0.394 106 I N 4.638 125.289 120.570 0.135 0.000 2.307 106 I HA 0.204 4.374 4.170 0.000 0.000 0.289 106 I C 0.418 176.577 176.117 0.070 0.000 1.021 106 I CA -0.594 60.752 61.300 0.078 0.000 1.224 106 I CB 0.824 38.846 38.000 0.037 0.000 1.376 106 I HN 0.544 nan 8.210 nan 0.000 0.470 107 K N 6.134 126.577 120.400 0.072 0.000 2.494 107 K HA 0.200 4.520 4.320 0.000 0.000 0.273 107 K C 0.050 176.525 176.600 -0.208 0.000 0.970 107 K CA 0.150 56.449 56.287 0.021 0.000 0.963 107 K CB 0.533 33.070 32.500 0.062 0.000 0.913 107 K HN 0.602 nan 8.250 nan 0.000 0.502 108 R N -0.162 120.016 120.500 -0.536 0.000 2.663 108 R HA 0.495 4.835 4.340 0.000 0.000 0.267 108 R C -1.513 174.505 176.300 -0.471 0.000 1.038 108 R CA -0.782 55.038 56.100 -0.467 0.000 0.886 108 R CB 0.533 30.550 30.300 -0.472 0.000 1.249 108 R HN 0.533 nan 8.270 nan 0.000 0.463 109 A N 1.770 124.461 122.820 -0.214 0.000 2.613 109 A HA 0.101 4.421 4.320 0.000 0.000 0.230 109 A C -0.316 177.249 177.584 -0.032 0.000 1.051 109 A CA 0.581 52.565 52.037 -0.089 0.000 0.754 109 A CB -0.297 18.679 19.000 -0.040 0.000 0.979 109 A HN 0.708 nan 8.150 nan 0.000 0.510 110 D N 0.059 120.522 120.400 0.105 0.000 2.364 110 D HA 0.437 5.077 4.640 0.000 0.000 0.236 110 D C 0.193 176.623 176.300 0.216 0.000 1.221 110 D CA 1.778 55.928 54.000 0.250 0.000 0.891 110 D CB 0.764 41.700 40.800 0.226 0.000 1.190 110 D HN 0.927 nan 8.370 nan 0.000 0.449 111 A N 0.252 123.256 122.820 0.306 0.000 2.512 111 A HA 0.582 4.902 4.320 0.000 0.000 0.294 111 A C -0.649 177.053 177.584 0.197 0.000 1.054 111 A CA -0.565 51.601 52.037 0.215 0.000 0.756 111 A CB 1.060 20.164 19.000 0.173 0.000 1.293 111 A HN 0.536 nan 8.150 nan 0.000 0.395 112 A N 4.229 127.127 122.820 0.129 0.000 2.440 112 A HA 0.673 4.993 4.320 0.000 0.000 0.251 112 A C -2.047 175.538 177.584 0.002 0.000 1.089 112 A CA -1.098 50.966 52.037 0.045 0.000 0.779 112 A CB -0.380 18.661 19.000 0.069 0.000 1.022 112 A HN 0.602 nan 8.150 nan 0.000 0.492 113 P HA 0.086 nan 4.420 nan 0.000 0.271 113 P C -0.339 176.983 177.300 0.037 0.000 1.220 113 P CA 0.226 63.325 63.100 -0.002 0.000 0.768 113 P CB 0.457 31.958 31.700 -0.330 0.000 0.848 114 T N 3.237 117.855 114.554 0.107 0.000 2.737 114 T HA 0.247 4.597 4.350 0.000 0.000 0.296 114 T C 0.317 175.077 174.700 0.101 0.000 0.922 114 T CA -0.126 62.026 62.100 0.087 0.000 1.079 114 T CB 0.057 68.981 68.868 0.093 0.000 0.892 114 T HN 0.107 nan 8.240 nan 0.000 0.514 115 V N 4.039 123.992 119.914 0.065 0.000 2.547 115 V HA 0.793 4.913 4.120 0.000 0.000 0.299 115 V C 0.096 176.245 176.094 0.090 0.000 1.040 115 V CA -0.755 61.587 62.300 0.070 0.000 0.913 115 V CB 1.780 33.600 31.823 -0.004 0.000 0.992 115 V HN 0.996 nan 8.190 nan 0.000 0.449 116 S N 4.597 120.389 115.700 0.154 0.000 2.566 116 S HA 0.675 5.145 4.470 0.000 0.000 0.273 116 S C -1.140 173.560 174.600 0.166 0.000 1.157 116 S CA -0.600 57.673 58.200 0.123 0.000 0.938 116 S CB 1.530 64.847 63.200 0.194 0.000 1.087 116 S HN 0.740 nan 8.310 nan 0.000 0.474 117 I N 2.552 123.121 120.570 -0.001 0.000 2.676 117 I HA 0.793 4.964 4.170 0.000 0.000 0.309 117 I C -1.759 174.307 176.117 -0.085 0.000 0.990 117 I CA -1.341 60.048 61.300 0.148 0.000 1.168 117 I CB 1.238 39.379 38.000 0.234 0.000 1.343 117 I HN 0.755 nan 8.210 nan 0.000 0.482 118 F N 5.272 125.333 119.950 0.184 0.000 2.579 118 F HA 0.478 5.006 4.527 0.001 0.000 0.325 118 F C -2.385 173.384 175.800 -0.051 0.000 1.162 118 F CA -2.088 55.930 58.000 0.030 0.000 0.946 118 F CB 1.311 40.313 39.000 0.002 0.000 1.211 118 F HN 0.218 nan 8.300 nan 0.000 0.447 119 P HA 0.209 nan 4.420 nan 0.000 0.272 119 P C -2.510 174.665 177.300 -0.209 0.000 1.223 119 P CA -1.100 61.680 63.100 -0.534 0.000 0.784 119 P CB 0.168 31.254 31.700 -1.023 0.000 0.923 120 P HA -0.046 nan 4.420 nan 0.000 0.264 120 P C 0.050 177.262 177.300 -0.147 0.000 1.179 120 P CA 0.444 63.394 63.100 -0.250 0.000 0.763 120 P CB 0.118 31.543 31.700 -0.459 0.000 0.806 121 S N 0.710 116.348 115.700 -0.103 0.000 2.614 121 S HA 0.118 4.588 4.470 0.000 0.000 0.265 121 S C 1.560 176.127 174.600 -0.055 0.000 1.303 121 S CA 0.113 58.277 58.200 -0.060 0.000 1.000 121 S CB 0.888 64.062 63.200 -0.044 0.000 0.935 121 S HN 0.428 nan 8.310 nan 0.000 0.551 122 S N 1.252 116.932 115.700 -0.032 0.000 2.354 122 S HA -0.185 4.285 4.470 0.000 0.000 0.219 122 S C 1.945 176.530 174.600 -0.024 0.000 1.035 122 S CA 1.606 59.794 58.200 -0.020 0.000 1.037 122 S CB -1.090 62.104 63.200 -0.010 0.000 0.956 122 S HN 0.863 nan 8.310 nan 0.000 0.428 123 E N 1.092 121.278 120.200 -0.023 0.000 2.284 123 E HA -0.293 4.057 4.350 0.000 0.000 0.200 123 E C 2.021 178.602 176.600 -0.032 0.000 1.008 123 E CA 1.515 57.902 56.400 -0.023 0.000 0.829 123 E CB -0.648 29.039 29.700 -0.021 0.000 0.744 123 E HN 0.831 nan 8.360 nan 0.000 0.491 124 Q N 0.768 120.541 119.800 -0.046 0.000 2.123 124 Q HA -0.009 4.332 4.340 0.000 0.000 0.196 124 Q C 2.435 178.399 176.000 -0.058 0.000 0.958 124 Q CA 0.378 56.145 55.803 -0.060 0.000 0.841 124 Q CB 0.039 28.724 28.738 -0.088 0.000 0.915 124 Q HN 0.317 nan 8.270 nan 0.000 0.455 125 L N 1.037 122.228 121.223 -0.054 0.000 2.131 125 L HA -0.145 4.195 4.340 0.000 0.000 0.210 125 L C 2.704 179.568 176.870 -0.010 0.000 1.092 125 L CA 1.572 56.394 54.840 -0.030 0.000 0.759 125 L CB -0.862 41.197 42.059 -0.000 0.000 0.903 125 L HN 0.439 nan 8.230 nan 0.000 0.435 126 T N -3.183 111.364 114.554 -0.011 0.000 2.778 126 T HA -0.216 4.135 4.350 0.000 0.000 0.269 126 T C 1.770 176.466 174.700 -0.008 0.000 1.050 126 T CA 1.563 63.659 62.100 -0.006 0.000 1.137 126 T CB -0.526 68.338 68.868 -0.008 0.000 0.860 126 T HN 0.455 nan 8.240 nan 0.000 0.468 127 S N 0.309 115.999 115.700 -0.015 0.000 2.556 127 S HA 0.472 4.942 4.470 0.000 0.000 0.216 127 S C 1.481 176.072 174.600 -0.015 0.000 0.970 127 S CA 0.201 58.392 58.200 -0.016 0.000 0.912 127 S CB -0.511 62.676 63.200 -0.022 0.000 0.790 127 S HN 1.474 nan 8.310 nan 0.000 0.504 128 G N -0.160 108.633 108.800 -0.011 0.000 2.291 128 G HA2 0.159 4.119 3.960 0.000 0.000 0.271 128 G HA3 0.159 4.119 3.960 0.000 0.000 0.271 128 G C 0.148 175.037 174.900 -0.018 0.000 1.099 128 G CA -0.291 44.806 45.100 -0.005 0.000 0.919 128 G HN 1.336 nan 8.290 nan 0.000 0.496 129 G N -1.337 107.438 108.800 -0.042 0.000 2.746 129 G HA2 0.940 4.900 3.960 0.000 0.000 0.297 129 G HA3 0.940 4.900 3.960 0.000 0.000 0.297 129 G C -0.592 174.226 174.900 -0.136 0.000 1.426 129 G CA 0.160 45.216 45.100 -0.072 0.000 0.989 129 G HN 1.781 nan 8.290 nan 0.000 0.520 130 A N 1.079 123.782 122.820 -0.194 0.000 2.357 130 A HA 0.813 5.134 4.320 0.000 0.000 0.295 130 A C -0.272 177.103 177.584 -0.348 0.000 1.121 130 A CA -0.552 51.253 52.037 -0.387 0.000 0.742 130 A CB 1.548 20.131 19.000 -0.695 0.000 1.181 130 A HN 0.839 nan 8.150 nan 0.000 0.454 131 S N 1.222 116.733 115.700 -0.315 0.000 2.498 131 S HA 0.500 4.970 4.470 0.000 0.000 0.317 131 S C -0.455 173.999 174.600 -0.243 0.000 1.090 131 S CA -0.443 57.603 58.200 -0.257 0.000 1.089 131 S CB 1.379 64.470 63.200 -0.183 0.000 0.997 131 S HN 0.607 nan 8.310 nan 0.000 0.470 132 V N 4.619 124.380 119.914 -0.256 0.000 2.294 132 V HA 0.311 4.431 4.120 0.000 0.000 0.272 132 V C 0.091 176.214 176.094 0.047 0.000 1.027 132 V CA -0.613 61.638 62.300 -0.082 0.000 0.823 132 V CB 0.909 32.663 31.823 -0.114 0.000 1.030 132 V HN 0.657 nan 8.190 nan 0.000 0.457 133 V N 3.780 123.755 119.914 0.102 0.000 2.686 133 V HA 0.376 4.496 4.120 0.000 0.000 0.295 133 V C 0.186 176.389 176.094 0.181 0.000 1.057 133 V CA -0.282 62.031 62.300 0.023 0.000 1.012 133 V CB 1.654 33.289 31.823 -0.312 0.000 1.006 133 V HN 0.964 nan 8.190 nan 0.000 0.477 134 c N 5.713 124.331 118.600 0.030 0.000 2.516 134 c HA 0.683 5.254 4.570 0.000 0.000 0.338 134 c C -0.993 173.029 174.090 -0.115 0.000 1.132 134 c CA -0.764 55.576 56.329 0.018 0.000 1.310 134 c CB -0.057 42.388 42.510 -0.108 0.000 1.898 134 c HN 0.660 nan 8.230 nan 0.000 0.452 135 F N 5.645 125.704 119.950 0.181 0.000 2.443 135 F HA 0.737 5.265 4.527 0.000 0.000 0.335 135 F C -0.109 175.754 175.800 0.105 0.000 1.104 135 F CA -0.923 57.154 58.000 0.128 0.000 1.013 135 F CB 1.602 40.687 39.000 0.142 0.000 1.136 135 F HN 0.282 nan 8.300 nan 0.000 0.470 136 L N 4.860 126.278 121.223 0.325 0.000 2.401 136 L HA 0.393 4.733 4.340 0.000 0.000 0.263 136 L C -0.494 176.624 176.870 0.414 0.000 1.004 136 L CA -0.472 54.503 54.840 0.225 0.000 0.881 136 L CB 0.521 42.591 42.059 0.019 0.000 1.219 136 L HN 0.447 nan 8.230 nan 0.000 0.441 137 N N 1.700 120.592 118.700 0.320 0.000 2.489 137 N HA 0.299 5.039 4.740 0.000 0.000 0.284 137 N C -0.176 175.487 175.510 0.256 0.000 1.158 137 N CA -0.775 52.428 53.050 0.255 0.000 0.965 137 N CB 0.843 39.391 38.487 0.101 0.000 1.195 137 N HN 0.387 nan 8.380 nan 0.000 0.506 138 N N -0.237 118.503 118.700 0.066 0.000 2.666 138 N HA -0.219 4.521 4.740 0.000 0.000 0.274 138 N C -1.108 174.449 175.510 0.077 0.000 1.043 138 N CA 0.740 53.782 53.050 -0.012 0.000 0.782 138 N CB -1.443 37.052 38.487 0.014 0.000 0.912 138 N HN 0.411 nan 8.380 nan 0.000 0.556 139 F N -1.824 118.177 119.950 0.086 0.000 2.631 139 F HA 0.887 5.415 4.527 0.001 0.000 0.350 139 F C -0.164 175.808 175.800 0.287 0.000 1.080 139 F CA -1.552 56.472 58.000 0.040 0.000 1.026 139 F CB 1.192 40.040 39.000 -0.254 0.000 1.347 139 F HN 0.043 nan 8.300 nan 0.000 0.501 140 Y N -0.191 120.374 120.300 0.442 0.000 2.452 140 Y HA 0.394 4.944 4.550 0.000 0.000 0.323 140 Y C -3.153 173.060 175.900 0.522 0.000 1.244 140 Y CA -2.265 56.114 58.100 0.464 0.000 1.158 140 Y CB 1.560 40.173 38.460 0.254 0.000 1.332 140 Y HN 0.388 nan 8.280 nan 0.000 0.456 141 P HA 0.089 nan 4.420 nan 0.000 0.271 141 P C 0.028 177.235 177.300 -0.154 0.000 1.238 141 P CA 0.261 63.010 63.100 -0.586 0.000 0.794 141 P CB 0.685 32.195 31.700 -0.316 0.000 0.959 142 K N -0.271 119.852 120.400 -0.461 0.000 2.147 142 K HA -0.088 4.232 4.320 0.000 0.000 0.205 142 K C -0.054 176.495 176.600 -0.085 0.000 1.049 142 K CA 1.196 57.176 56.287 -0.512 0.000 0.936 142 K CB -0.636 31.120 32.500 -1.241 0.000 0.722 142 K HN 0.260 nan 8.250 nan 0.000 0.446 143 D N 1.500 121.826 120.400 -0.124 0.000 2.412 143 D HA 0.177 4.817 4.640 0.000 0.000 0.257 143 D C -0.676 175.639 176.300 0.025 0.000 1.217 143 D CA 0.535 54.486 54.000 -0.082 0.000 0.897 143 D CB 0.486 41.208 40.800 -0.130 0.000 1.132 143 D HN 0.301 nan 8.370 nan 0.000 0.493 144 I N 2.287 122.880 120.570 0.039 0.000 2.752 144 I HA 0.332 4.502 4.170 0.000 0.000 0.295 144 I C -1.553 174.572 176.117 0.014 0.000 1.219 144 I CA -0.864 60.453 61.300 0.028 0.000 1.030 144 I CB 2.022 39.941 38.000 -0.134 0.000 1.259 144 I HN 0.131 nan 8.210 nan 0.000 0.423 145 N N 4.929 123.624 118.700 -0.007 0.000 2.314 145 N HA 0.680 5.421 4.740 0.000 0.000 0.294 145 N C -1.944 173.561 175.510 -0.010 0.000 1.029 145 N CA -0.379 52.677 53.050 0.010 0.000 0.845 145 N CB 2.192 40.675 38.487 -0.006 0.000 1.321 145 N HN 0.307 nan 8.380 nan 0.000 0.481 146 V N 2.834 122.760 119.914 0.020 0.000 2.604 146 V HA 0.516 4.637 4.120 0.000 0.000 0.305 146 V C -0.322 175.760 176.094 -0.021 0.000 1.043 146 V CA -0.751 61.524 62.300 -0.042 0.000 0.888 146 V CB 1.656 33.448 31.823 -0.051 0.000 0.995 146 V HN 0.653 nan 8.190 nan 0.000 0.429 147 K N 2.882 123.227 120.400 -0.092 0.000 2.375 147 K HA 0.552 4.872 4.320 0.000 0.000 0.249 147 K C -2.054 174.499 176.600 -0.078 0.000 0.942 147 K CA -0.635 55.641 56.287 -0.018 0.000 0.806 147 K CB 2.092 34.585 32.500 -0.011 0.000 1.227 147 K HN 0.605 nan 8.250 nan 0.000 0.430 148 W N 2.289 123.588 121.300 -0.003 0.000 2.666 148 W HA 0.453 5.113 4.660 0.000 0.000 0.334 148 W C -0.589 175.916 176.519 -0.024 0.000 1.051 148 W CA -0.570 56.772 57.345 -0.006 0.000 1.224 148 W CB 1.887 31.352 29.460 0.009 0.000 1.405 148 W HN 0.296 nan 8.180 nan 0.000 0.513 149 K N 3.776 124.316 120.400 0.232 0.000 2.545 149 K HA 0.455 4.776 4.320 0.000 0.000 0.252 149 K C -0.994 175.623 176.600 0.028 0.000 0.948 149 K CA -0.631 55.705 56.287 0.082 0.000 0.827 149 K CB 1.697 34.203 32.500 0.009 0.000 1.128 149 K HN 0.353 nan 8.250 nan 0.000 0.429 150 I N 3.276 123.806 120.570 -0.066 0.000 2.304 150 I HA 0.037 4.207 4.170 0.000 0.000 0.291 150 I C -0.048 175.884 176.117 -0.309 0.000 1.018 150 I CA -0.106 61.032 61.300 -0.269 0.000 1.260 150 I CB 0.910 38.697 38.000 -0.354 0.000 1.390 150 I HN 0.704 nan 8.210 nan 0.000 0.475 151 D N 6.052 126.254 120.400 -0.330 0.000 2.692 151 D HA -0.221 4.420 4.640 0.000 0.000 0.233 151 D C 1.088 177.302 176.300 -0.142 0.000 1.172 151 D CA 1.385 55.252 54.000 -0.222 0.000 0.636 151 D CB -0.462 40.215 40.800 -0.204 0.000 1.028 151 D HN 1.138 nan 8.370 nan 0.000 0.419 152 G N -1.273 107.458 108.800 -0.114 0.000 2.527 152 G HA2 -0.325 3.636 3.960 0.000 0.000 0.218 152 G HA3 -0.325 3.636 3.960 0.000 0.000 0.218 152 G C 0.481 175.343 174.900 -0.063 0.000 1.177 152 G CA 0.398 45.453 45.100 -0.075 0.000 0.695 152 G HN 0.560 nan 8.290 nan 0.000 0.517 153 S N 1.526 117.177 115.700 -0.080 0.000 2.564 153 S HA 0.462 4.932 4.470 0.000 0.000 0.278 153 S C 0.222 174.797 174.600 -0.040 0.000 1.333 153 S CA -0.148 58.016 58.200 -0.061 0.000 1.048 153 S CB 1.820 64.974 63.200 -0.076 0.000 0.900 153 S HN 0.584 nan 8.310 nan 0.000 0.505 154 E N 0.866 121.059 120.200 -0.012 0.000 2.373 154 E HA 0.251 4.601 4.350 0.000 0.000 0.267 154 E C -0.109 176.505 176.600 0.024 0.000 1.032 154 E CA -0.392 56.021 56.400 0.022 0.000 0.889 154 E CB 0.514 30.228 29.700 0.024 0.000 0.984 154 E HN 0.343 nan 8.360 nan 0.000 0.425 155 R N 2.414 122.953 120.500 0.066 0.000 2.575 155 R HA 0.171 4.511 4.340 0.000 0.000 0.293 155 R C -0.300 176.043 176.300 0.071 0.000 0.983 155 R CA -0.088 56.038 56.100 0.043 0.000 0.887 155 R CB 1.077 31.387 30.300 0.018 0.000 1.184 155 R HN 0.606 nan 8.270 nan 0.000 0.445 156 Q N 1.755 121.578 119.800 0.038 0.000 2.404 156 Q HA 0.232 4.573 4.340 0.000 0.000 0.262 156 Q C -0.323 175.683 176.000 0.009 0.000 0.846 156 Q CA -0.128 55.702 55.803 0.046 0.000 0.978 156 Q CB 0.638 29.407 28.738 0.051 0.000 1.156 156 Q HN 0.643 nan 8.270 nan 0.000 0.548 157 N N 0.793 119.490 118.700 -0.005 0.000 2.454 157 N HA 0.102 4.842 4.740 0.000 0.000 0.254 157 N C 0.561 176.041 175.510 -0.050 0.000 1.228 157 N CA 0.672 53.713 53.050 -0.016 0.000 0.900 157 N CB 0.406 38.888 38.487 -0.009 0.000 1.089 157 N HN 0.358 nan 8.380 nan 0.000 0.449 158 G N 0.271 109.040 108.800 -0.052 0.000 2.179 158 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 158 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 158 G C -0.243 174.575 174.900 -0.138 0.000 1.010 158 G CA 0.013 45.061 45.100 -0.088 0.000 0.736 158 G HN 0.415 nan 8.290 nan 0.000 0.513 159 V N 0.560 120.414 119.914 -0.100 0.000 2.459 159 V HA 0.781 4.901 4.120 0.000 0.000 0.295 159 V C 0.420 176.497 176.094 -0.029 0.000 1.029 159 V CA -0.814 61.426 62.300 -0.100 0.000 0.874 159 V CB 1.967 33.773 31.823 -0.028 0.000 0.985 159 V HN 0.298 nan 8.190 nan 0.000 0.438 160 L N 4.493 125.694 121.223 -0.037 0.000 2.408 160 L HA 0.647 4.988 4.340 0.000 0.000 0.268 160 L C -0.564 176.265 176.870 -0.069 0.000 0.986 160 L CA -0.556 54.261 54.840 -0.037 0.000 0.820 160 L CB 2.353 44.377 42.059 -0.058 0.000 1.303 160 L HN 0.594 nan 8.230 nan 0.000 0.411 161 N N 0.807 119.417 118.700 -0.149 0.000 2.457 161 N HA 0.625 5.366 4.740 0.000 0.000 0.290 161 N C -1.183 173.872 175.510 -0.758 0.000 1.232 161 N CA -0.512 52.293 53.050 -0.408 0.000 0.852 161 N CB 2.273 40.533 38.487 -0.378 0.000 1.313 161 N HN 0.464 nan 8.380 nan 0.000 0.522 162 S N -0.393 114.667 115.700 -1.067 0.000 2.537 162 S HA 0.638 5.108 4.470 0.000 0.000 0.271 162 S C -2.024 172.025 174.600 -0.918 0.000 1.148 162 S CA -0.713 56.982 58.200 -0.841 0.000 0.868 162 S CB 0.736 63.758 63.200 -0.296 0.000 1.115 162 S HN 0.422 nan 8.310 nan 0.000 0.461 163 W N 2.285 123.658 121.300 0.121 0.000 2.844 163 W HA 0.476 5.136 4.660 0.000 0.000 0.340 163 W C 0.001 176.594 176.519 0.124 0.000 1.093 163 W CA -0.708 56.724 57.345 0.145 0.000 1.212 163 W CB 1.495 31.035 29.460 0.133 0.000 1.422 163 W HN 0.778 nan 8.180 nan 0.000 0.515 164 T N -1.362 113.382 114.554 0.318 0.000 2.945 164 T HA 0.340 4.690 4.350 0.000 0.000 0.286 164 T C -0.138 174.714 174.700 0.253 0.000 1.025 164 T CA -0.562 61.661 62.100 0.206 0.000 1.039 164 T CB 2.278 71.212 68.868 0.110 0.000 1.068 164 T HN 0.136 nan 8.240 nan 0.000 0.497 165 D N 0.694 121.202 120.400 0.180 0.000 2.393 165 D HA 0.134 4.774 4.640 0.000 0.000 0.246 165 D C 0.413 176.742 176.300 0.048 0.000 1.275 165 D CA -0.266 53.853 54.000 0.198 0.000 0.979 165 D CB 0.470 41.350 40.800 0.133 0.000 1.101 165 D HN 0.724 nan 8.370 nan 0.000 0.505 166 Q N 0.367 120.122 119.800 -0.074 0.000 2.395 166 Q HA -0.010 4.330 4.340 0.000 0.000 0.271 166 Q C -0.867 174.969 176.000 -0.273 0.000 1.026 166 Q CA 0.053 55.510 55.803 -0.577 0.000 0.900 166 Q CB 0.568 29.061 28.738 -0.409 0.000 1.266 166 Q HN 0.218 nan 8.270 nan 0.000 0.430 167 D N 0.776 120.996 120.400 -0.299 0.000 2.264 167 D HA 0.105 4.745 4.640 0.000 0.000 0.250 167 D C 0.267 176.504 176.300 -0.105 0.000 1.113 167 D CA 0.116 54.022 54.000 -0.157 0.000 0.871 167 D CB 1.136 41.847 40.800 -0.147 0.000 1.167 167 D HN 0.525 nan 8.370 nan 0.000 0.447 168 S N 2.556 118.220 115.700 -0.061 0.000 2.419 168 S HA -0.113 4.358 4.470 0.000 0.000 0.233 168 S C 1.607 176.185 174.600 -0.036 0.000 1.016 168 S CA 0.737 58.917 58.200 -0.034 0.000 0.974 168 S CB 0.063 63.252 63.200 -0.018 0.000 0.786 168 S HN 0.446 nan 8.310 nan 0.000 0.492 169 K N 1.802 122.174 120.400 -0.046 0.000 2.017 169 K HA 0.013 4.333 4.320 0.000 0.000 0.207 169 K C 1.267 177.837 176.600 -0.051 0.000 1.035 169 K CA 1.515 57.777 56.287 -0.041 0.000 0.947 169 K CB -0.807 31.670 32.500 -0.039 0.000 0.749 169 K HN 0.504 nan 8.250 nan 0.000 0.443 170 D N -0.770 119.590 120.400 -0.067 0.000 2.363 170 D HA 0.104 4.744 4.640 0.000 0.000 0.214 170 D C -0.229 176.009 176.300 -0.103 0.000 1.093 170 D CA -0.071 53.885 54.000 -0.074 0.000 0.837 170 D CB 0.463 41.226 40.800 -0.061 0.000 0.948 170 D HN -0.081 nan 8.370 nan 0.000 0.507 171 S N -0.920 114.707 115.700 -0.122 0.000 3.445 171 S HA -0.207 4.263 4.470 0.000 0.000 0.319 171 S C 0.629 175.120 174.600 -0.182 0.000 1.209 171 S CA 1.158 59.266 58.200 -0.154 0.000 0.934 171 S CB -2.519 60.595 63.200 -0.143 0.000 0.999 171 S HN 0.822 nan 8.310 nan 0.000 0.582 172 T N -1.488 112.941 114.554 -0.208 0.000 2.923 172 T HA 0.760 5.110 4.350 0.000 0.000 0.281 172 T C -0.325 174.062 174.700 -0.521 0.000 0.995 172 T CA -0.641 61.340 62.100 -0.198 0.000 0.985 172 T CB 1.023 69.827 68.868 -0.106 0.000 1.114 172 T HN 0.157 nan 8.240 nan 0.000 0.548 173 Y N -0.814 119.237 120.300 -0.415 0.000 2.562 173 Y HA 0.663 5.213 4.550 0.000 0.000 0.343 173 Y C 0.347 175.620 175.900 -1.045 0.000 1.025 173 Y CA -0.854 56.899 58.100 -0.579 0.000 1.082 173 Y CB 2.658 40.807 38.460 -0.519 0.000 1.264 173 Y HN 0.759 nan 8.280 nan 0.000 0.478 174 S N 2.306 117.842 115.700 -0.273 0.000 2.549 174 S HA 0.644 5.114 4.470 0.000 0.000 0.280 174 S C -1.158 173.686 174.600 0.408 0.000 1.109 174 S CA -0.846 57.392 58.200 0.063 0.000 0.905 174 S CB 1.835 65.071 63.200 0.059 0.000 1.081 174 S HN 0.659 nan 8.310 nan 0.000 0.477 175 M N 1.837 121.791 119.600 0.591 0.000 2.716 175 M HA 0.695 5.175 4.480 0.000 0.000 0.307 175 M C -1.257 175.169 176.300 0.209 0.000 1.223 175 M CA -0.415 55.086 55.300 0.335 0.000 0.871 175 M CB 2.112 34.937 32.600 0.374 0.000 1.739 175 M HN 0.620 nan 8.290 nan 0.000 0.475 176 S N 1.460 117.167 115.700 0.013 0.000 2.720 176 S HA 0.509 4.980 4.470 0.000 0.000 0.278 176 S C -1.651 172.896 174.600 -0.088 0.000 1.172 176 S CA -0.504 57.729 58.200 0.056 0.000 1.019 176 S CB 1.508 64.796 63.200 0.148 0.000 1.049 176 S HN 0.709 nan 8.310 nan 0.000 0.483 177 S N 3.232 118.921 115.700 -0.019 0.000 2.473 177 S HA 0.753 5.223 4.470 0.000 0.000 0.307 177 S C -0.890 173.818 174.600 0.178 0.000 1.094 177 S CA -0.310 57.953 58.200 0.104 0.000 1.070 177 S CB 1.161 64.519 63.200 0.264 0.000 1.019 177 S HN 0.733 nan 8.310 nan 0.000 0.480 178 T N 5.245 119.840 114.554 0.070 0.000 2.833 178 T HA 0.366 4.716 4.350 0.000 0.000 0.297 178 T C -0.820 173.746 174.700 -0.223 0.000 1.015 178 T CA -0.425 61.642 62.100 -0.056 0.000 0.963 178 T CB 0.874 69.676 68.868 -0.110 0.000 0.955 178 T HN 0.513 nan 8.240 nan 0.000 0.449 179 L N 4.356 125.262 121.223 -0.528 0.000 2.261 179 L HA 0.557 4.898 4.340 0.000 0.000 0.289 179 L C -0.320 176.283 176.870 -0.444 0.000 1.059 179 L CA 0.400 54.791 54.840 -0.749 0.000 0.816 179 L CB 0.389 41.529 42.059 -1.532 0.000 1.191 179 L HN 0.578 nan 8.230 nan 0.000 0.431 180 T N 6.999 121.378 114.554 -0.292 0.000 2.829 180 T HA 0.732 5.082 4.350 0.000 0.000 0.280 180 T C -0.417 174.196 174.700 -0.145 0.000 0.999 180 T CA -0.500 61.477 62.100 -0.206 0.000 0.983 180 T CB 1.285 70.061 68.868 -0.154 0.000 0.968 180 T HN 0.669 nan 8.240 nan 0.000 0.446 181 L N -0.370 120.786 121.223 -0.112 0.000 2.654 181 L HA 0.847 5.187 4.340 0.000 0.000 0.257 181 L C -0.082 176.775 176.870 -0.022 0.000 1.093 181 L CA -1.453 53.364 54.840 -0.038 0.000 0.903 181 L CB 1.338 43.411 42.059 0.024 0.000 1.520 181 L HN 0.619 nan 8.230 nan 0.000 0.402 182 T N -2.744 111.823 114.554 0.021 0.000 2.860 182 T HA 0.184 4.534 4.350 0.000 0.000 0.299 182 T C 0.744 175.483 174.700 0.065 0.000 1.045 182 T CA -0.261 61.853 62.100 0.025 0.000 1.071 182 T CB 1.487 70.374 68.868 0.031 0.000 0.985 182 T HN 0.841 nan 8.240 nan 0.000 0.537 183 K N 0.340 120.771 120.400 0.053 0.000 2.097 183 K HA -0.154 4.166 4.320 0.000 0.000 0.205 183 K C 1.633 178.318 176.600 0.141 0.000 1.050 183 K CA 1.349 57.702 56.287 0.109 0.000 0.938 183 K CB -0.191 32.349 32.500 0.065 0.000 0.718 183 K HN 0.635 nan 8.250 nan 0.000 0.442 184 D N 0.802 121.248 120.400 0.077 0.000 2.092 184 D HA -0.203 4.437 4.640 0.000 0.000 0.193 184 D C 1.777 178.099 176.300 0.037 0.000 0.994 184 D CA 1.223 55.250 54.000 0.045 0.000 0.828 184 D CB 0.041 40.855 40.800 0.023 0.000 0.963 184 D HN 0.357 nan 8.370 nan 0.000 0.450 185 E N -0.712 119.529 120.200 0.068 0.000 2.072 185 E HA -0.196 4.155 4.350 0.000 0.000 0.191 185 E C 2.088 178.765 176.600 0.128 0.000 0.985 185 E CA 0.460 56.898 56.400 0.065 0.000 0.801 185 E CB -0.109 29.678 29.700 0.145 0.000 0.750 185 E HN 0.234 nan 8.360 nan 0.000 0.452 186 Y N 2.172 122.532 120.300 0.100 0.000 1.993 186 Y HA -0.282 4.269 4.550 0.001 0.000 0.267 186 Y C 1.833 177.844 175.900 0.185 0.000 1.155 186 Y CA 2.350 60.560 58.100 0.184 0.000 1.105 186 Y CB -0.553 37.944 38.460 0.063 0.000 0.960 186 Y HN 0.052 nan 8.280 nan 0.000 0.486 187 E N -0.310 119.851 120.200 -0.066 0.000 2.333 187 E HA -0.251 4.099 4.350 0.000 0.000 0.200 187 E C 2.092 178.588 176.600 -0.175 0.000 1.010 187 E CA 0.997 57.294 56.400 -0.171 0.000 0.841 187 E CB -0.218 29.462 29.700 -0.033 0.000 0.757 187 E HN 0.406 nan 8.360 nan 0.000 0.508 188 R N -0.097 120.260 120.500 -0.239 0.000 2.299 188 R HA 0.031 4.372 4.340 0.000 0.000 0.197 188 R C 0.384 176.377 176.300 -0.512 0.000 0.971 188 R CA 0.495 56.372 56.100 -0.372 0.000 1.030 188 R CB 0.249 30.275 30.300 -0.456 0.000 0.932 188 R HN 0.137 nan 8.270 nan 0.000 0.477 189 H N -1.475 117.548 119.070 -0.078 0.000 2.710 189 H HA 0.331 4.887 4.556 0.000 0.000 0.361 189 H C 0.177 175.379 175.328 -0.211 0.000 1.175 189 H CA -0.812 55.135 56.048 -0.168 0.000 1.206 189 H CB 1.550 31.160 29.762 -0.253 0.000 1.750 189 H HN -0.066 nan 8.280 nan 0.000 0.553 190 N N 0.208 118.829 118.700 -0.132 0.000 2.652 190 N HA -0.036 4.704 4.740 0.000 0.000 0.226 190 N C 0.210 175.630 175.510 -0.149 0.000 1.023 190 N CA 0.357 53.347 53.050 -0.101 0.000 1.126 190 N CB -0.015 38.437 38.487 -0.060 0.000 1.476 190 N HN 0.492 nan 8.380 nan 0.000 0.537 191 S N 0.581 116.131 115.700 -0.251 0.000 2.457 191 S HA 0.520 4.990 4.470 0.000 0.000 0.289 191 S C -1.059 173.268 174.600 -0.455 0.000 1.163 191 S CA -0.678 57.385 58.200 -0.228 0.000 1.078 191 S CB 0.471 63.597 63.200 -0.123 0.000 0.987 191 S HN 0.144 nan 8.310 nan 0.000 0.482 192 Y N 1.203 121.293 120.300 -0.350 0.000 2.352 192 Y HA 0.547 5.097 4.550 0.000 0.000 0.339 192 Y C 0.738 176.482 175.900 -0.261 0.000 0.992 192 Y CA -0.637 57.281 58.100 -0.304 0.000 1.100 192 Y CB 2.133 40.332 38.460 -0.435 0.000 1.192 192 Y HN 0.667 nan 8.280 nan 0.000 0.458 193 T N 1.973 116.565 114.554 0.063 0.000 2.908 193 T HA 0.376 4.727 4.350 0.000 0.000 0.290 193 T C -1.300 173.333 174.700 -0.113 0.000 1.034 193 T CA -0.620 61.465 62.100 -0.025 0.000 1.010 193 T CB 1.439 70.275 68.868 -0.052 0.000 1.068 193 T HN 0.739 nan 8.240 nan 0.000 0.481 194 c N 3.540 121.951 118.600 -0.315 0.000 2.335 194 c HA 0.466 5.037 4.570 0.000 0.000 0.318 194 c C -0.262 173.593 174.090 -0.393 0.000 1.150 194 c CA -0.552 55.372 56.329 -0.675 0.000 1.466 194 c CB -1.141 40.887 42.510 -0.803 0.000 2.024 194 c HN 0.882 nan 8.230 nan 0.000 0.429 195 E N 3.595 123.594 120.200 -0.334 0.000 2.197 195 E HA 0.610 4.960 4.350 0.000 0.000 0.281 195 E C -0.316 176.171 176.600 -0.189 0.000 0.995 195 E CA -0.183 56.098 56.400 -0.198 0.000 0.808 195 E CB 1.854 31.480 29.700 -0.125 0.000 1.093 195 E HN 0.799 nan 8.360 nan 0.000 0.394 196 A N 2.597 125.332 122.820 -0.142 0.000 2.342 196 A HA 0.539 4.860 4.320 0.000 0.000 0.323 196 A C -0.455 177.087 177.584 -0.071 0.000 1.125 196 A CA -0.602 51.361 52.037 -0.124 0.000 0.785 196 A CB 1.655 20.565 19.000 -0.150 0.000 1.221 196 A HN 0.465 nan 8.150 nan 0.000 0.463 197 T N 2.834 117.358 114.554 -0.050 0.000 2.864 197 T HA 0.426 4.776 4.350 0.000 0.000 0.310 197 T C -0.794 173.918 174.700 0.019 0.000 1.040 197 T CA -0.079 62.011 62.100 -0.018 0.000 0.977 197 T CB -0.218 68.635 68.868 -0.026 0.000 0.976 197 T HN 0.687 nan 8.240 nan 0.000 0.459 198 H N 2.038 121.062 119.070 -0.077 0.000 2.797 198 H HA 0.371 4.928 4.556 0.000 0.000 0.372 198 H C 1.001 176.317 175.328 -0.020 0.000 1.168 198 H CA -0.727 55.282 56.048 -0.064 0.000 1.163 198 H CB 2.033 31.747 29.762 -0.081 0.000 1.778 198 H HN 0.507 nan 8.280 nan 0.000 0.551 199 K N 0.686 120.758 120.400 -0.548 0.000 2.074 199 K HA -0.158 4.162 4.320 0.000 0.000 0.209 199 K C 1.478 178.048 176.600 -0.050 0.000 1.048 199 K CA 2.271 58.395 56.287 -0.271 0.000 0.926 199 K CB -0.290 32.017 32.500 -0.321 0.000 0.713 199 K HN 0.682 nan 8.250 nan 0.000 0.444 200 T N -1.835 112.789 114.554 0.116 0.000 3.052 200 T HA -0.071 4.280 4.350 0.000 0.000 0.270 200 T C 0.757 175.524 174.700 0.111 0.000 1.147 200 T CA 0.783 62.993 62.100 0.185 0.000 1.089 200 T CB -0.109 68.946 68.868 0.311 0.000 0.875 200 T HN 0.125 nan 8.240 nan 0.000 0.541 201 S N 0.118 115.867 115.700 0.081 0.000 2.572 201 S HA 0.446 4.916 4.470 0.000 0.000 0.274 201 S C 0.832 175.445 174.600 0.022 0.000 1.150 201 S CA -0.216 58.013 58.200 0.048 0.000 0.944 201 S CB 1.668 64.897 63.200 0.049 0.000 1.071 201 S HN 0.401 nan 8.310 nan 0.000 0.479 202 T N 0.588 115.150 114.554 0.013 0.000 3.118 202 T HA 0.189 4.539 4.350 0.000 0.000 0.260 202 T C 0.758 175.458 174.700 -0.001 0.000 1.139 202 T CA 0.541 62.643 62.100 0.003 0.000 1.085 202 T CB -0.435 68.434 68.868 0.002 0.000 0.934 202 T HN 0.779 nan 8.240 nan 0.000 0.518 203 S N 1.313 117.014 115.700 0.002 0.000 2.526 203 S HA 0.627 5.097 4.470 0.000 0.000 0.293 203 S C -3.250 171.347 174.600 -0.006 0.000 1.092 203 S CA -1.806 56.391 58.200 -0.004 0.000 0.980 203 S CB 2.170 65.368 63.200 -0.004 0.000 1.048 203 S HN 0.059 nan 8.310 nan 0.000 0.483 204 P HA 0.154 nan 4.420 nan 0.000 0.268 204 P C -0.507 176.775 177.300 -0.030 0.000 1.204 204 P CA -0.324 62.760 63.100 -0.027 0.000 0.768 204 P CB 0.235 31.912 31.700 -0.038 0.000 0.842 205 I N 4.266 124.814 120.570 -0.036 0.000 2.311 205 I HA 0.082 4.252 4.170 0.000 0.000 0.297 205 I C 0.841 176.921 176.117 -0.062 0.000 1.131 205 I CA -0.445 60.832 61.300 -0.038 0.000 1.289 205 I CB -0.176 37.802 38.000 -0.037 0.000 1.446 205 I HN 0.073 nan 8.210 nan 0.000 0.524 206 V N 7.017 126.899 119.914 -0.054 0.000 2.904 206 V HA 0.459 4.580 4.120 0.000 0.000 0.305 206 V C 0.240 176.299 176.094 -0.059 0.000 1.067 206 V CA -0.521 61.738 62.300 -0.068 0.000 1.044 206 V CB 1.697 33.487 31.823 -0.054 0.000 1.050 206 V HN 0.629 nan 8.190 nan 0.000 0.475 207 K N 1.581 121.937 120.400 -0.073 0.000 2.610 207 K HA 0.494 4.814 4.320 0.000 0.000 0.274 207 K C -1.130 175.447 176.600 -0.039 0.000 1.049 207 K CA -0.031 56.231 56.287 -0.042 0.000 0.945 207 K CB 1.673 34.149 32.500 -0.041 0.000 1.313 207 K HN 0.956 nan 8.250 nan 0.000 0.463 208 S N 1.651 117.351 115.700 0.000 0.000 2.651 208 S HA 0.879 5.349 4.470 0.000 0.000 0.279 208 S C -1.119 173.536 174.600 0.093 0.000 1.148 208 S CA -1.020 57.171 58.200 -0.016 0.000 0.837 208 S CB 1.241 64.406 63.200 -0.060 0.000 1.138 208 S HN 0.495 nan 8.310 nan 0.000 0.478 209 F N -1.039 118.988 119.950 0.127 0.000 2.591 209 F HA 0.776 5.303 4.527 0.000 0.000 0.309 209 F C -1.384 174.518 175.800 0.170 0.000 1.098 209 F CA -1.210 56.860 58.000 0.116 0.000 0.937 209 F CB 0.663 39.725 39.000 0.103 0.000 1.250 209 F HN 0.445 nan 8.300 nan 0.000 0.447 210 N N 2.398 121.319 118.700 0.368 0.000 2.455 210 N HA 0.363 5.103 4.740 0.000 0.000 0.280 210 N C 0.944 176.705 175.510 0.419 0.000 1.055 210 N CA -0.681 52.533 53.050 0.273 0.000 0.961 210 N CB 1.788 40.356 38.487 0.135 0.000 1.121 210 N HN 0.804 nan 8.380 nan 0.000 0.476 211 R N 1.990 122.739 120.500 0.416 0.000 2.119 211 R HA -0.136 4.204 4.340 0.000 0.000 0.246 211 R C 0.330 176.739 176.300 0.180 0.000 1.146 211 R CA 1.343 57.651 56.100 0.346 0.000 0.962 211 R CB -0.040 30.361 30.300 0.168 0.000 0.863 211 R HN 0.540 nan 8.270 nan 0.000 0.442 212 N N 1.636 120.409 118.700 0.122 0.000 2.724 212 N HA -0.134 4.606 4.740 0.000 0.000 0.198 212 N C -0.361 175.196 175.510 0.078 0.000 1.301 212 N CA 0.858 53.953 53.050 0.075 0.000 0.942 212 N CB -0.110 38.407 38.487 0.051 0.000 1.033 212 N HN 0.219 nan 8.380 nan 0.000 0.447 213 E N -1.175 119.090 120.200 0.108 0.000 2.494 213 E HA -0.207 4.143 4.350 0.000 0.000 0.249 213 E C -0.360 176.281 176.600 0.068 0.000 1.184 213 E CA 0.476 56.923 56.400 0.079 0.000 0.727 213 E CB -1.600 28.126 29.700 0.043 0.000 1.281 213 E HN 0.524 nan 8.360 nan 0.000 0.405 214 C N 0.000 119.350 119.300 0.083 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.055 59.018 0.061 0.000 1.963 214 C CB 0.000 27.767 27.740 0.046 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568