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 3nig_1_F DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS MSVSLGDTVS ITcHASQGIS SNIGWLQQKP GKSFMGLIYY DATA SEQUENCE GTNLVDGVPS RFSGSGSGAD YSLTISSLDS EDFADYYcVQ YAQLPYTFGG 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 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 I N 1.174 121.734 120.570 -0.017 0.000 2.342 2 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 2 I C -0.098 176.001 176.117 -0.031 0.000 1.010 2 I CA -0.810 60.467 61.300 -0.038 0.000 1.308 2 I CB 0.857 38.813 38.000 -0.072 0.000 1.400 2 I HN 0.182 nan 8.210 nan 0.000 0.488 3 L N 8.295 129.505 121.223 -0.021 0.000 2.276 3 L HA 0.381 4.721 4.340 -0.000 0.000 0.286 3 L C -0.380 176.483 176.870 -0.011 0.000 1.061 3 L CA 0.127 54.970 54.840 0.004 0.000 0.807 3 L CB 0.723 42.802 42.059 0.033 0.000 1.177 3 L HN 0.467 nan 8.230 nan 0.000 0.429 4 M N 4.771 124.374 119.600 0.006 0.000 2.047 4 M HA 0.278 4.758 4.480 -0.000 0.000 0.342 4 M C -0.335 176.007 176.300 0.071 0.000 1.058 4 M CA -0.126 55.176 55.300 0.003 0.000 0.991 4 M CB 0.624 33.202 32.600 -0.036 0.000 1.474 4 M HN 0.530 nan 8.290 nan 0.000 0.419 5 T N 3.331 117.955 114.554 0.117 0.000 2.727 5 T HA 0.291 4.641 4.350 -0.000 0.000 0.298 5 T C 0.094 174.884 174.700 0.149 0.000 0.942 5 T CA -0.243 61.943 62.100 0.142 0.000 0.997 5 T CB 0.732 69.707 68.868 0.179 0.000 0.917 5 T HN 0.526 nan 8.240 nan 0.000 0.487 6 Q N 2.636 122.516 119.800 0.134 0.000 2.290 6 Q HA 0.526 4.865 4.340 -0.000 0.000 0.259 6 Q C -0.991 175.083 176.000 0.123 0.000 0.941 6 Q CA -0.465 55.431 55.803 0.156 0.000 0.912 6 Q CB 0.769 29.606 28.738 0.166 0.000 1.244 6 Q HN 0.572 nan 8.270 nan 0.000 0.441 7 S N 4.800 120.574 115.700 0.123 0.000 2.536 7 S HA 0.656 5.126 4.470 -0.000 0.000 0.298 7 S C -2.567 172.074 174.600 0.069 0.000 1.083 7 S CA -1.183 57.064 58.200 0.079 0.000 0.995 7 S CB 1.803 65.038 63.200 0.059 0.000 1.058 7 S HN 0.586 nan 8.310 nan 0.000 0.488 8 P HA 0.315 nan 4.420 nan 0.000 0.281 8 P C 0.532 177.856 177.300 0.040 0.000 1.281 8 P CA -0.665 62.455 63.100 0.035 0.000 0.811 8 P CB 0.481 32.194 31.700 0.021 0.000 1.154 9 S N -1.282 114.437 115.700 0.031 0.000 2.481 9 S HA 0.079 4.549 4.470 -0.000 0.000 0.231 9 S C 0.501 175.119 174.600 0.030 0.000 0.996 9 S CA 0.689 58.905 58.200 0.028 0.000 0.942 9 S CB -0.912 62.299 63.200 0.018 0.000 0.768 9 S HN 0.669 nan 8.310 nan 0.000 0.520 10 S N 0.237 115.957 115.700 0.034 0.000 2.565 10 S HA 0.631 5.100 4.470 -0.000 0.000 0.274 10 S C -1.063 173.568 174.600 0.052 0.000 1.144 10 S CA -1.054 57.177 58.200 0.051 0.000 0.849 10 S CB 1.145 64.371 63.200 0.042 0.000 1.103 10 S HN 0.801 nan 8.310 nan 0.000 0.455 11 M N 0.103 119.751 119.600 0.080 0.000 2.274 11 M HA 0.592 5.072 4.480 -0.000 0.000 0.272 11 M C -1.542 174.838 176.300 0.134 0.000 1.053 11 M CA -0.600 54.748 55.300 0.079 0.000 0.978 11 M CB 2.021 34.649 32.600 0.046 0.000 1.836 11 M HN 0.425 nan 8.290 nan 0.000 0.484 12 S N 3.296 119.085 115.700 0.148 0.000 2.439 12 S HA 0.682 5.152 4.470 -0.000 0.000 0.282 12 S C 0.172 174.883 174.600 0.186 0.000 1.170 12 S CA -0.667 57.661 58.200 0.215 0.000 1.054 12 S CB 0.620 63.978 63.200 0.263 0.000 0.956 12 S HN 0.751 nan 8.310 nan 0.000 0.490 13 V N 0.312 120.367 119.914 0.234 0.000 3.156 13 V HA 0.871 4.991 4.120 -0.000 0.000 0.310 13 V C -0.378 175.880 176.094 0.273 0.000 1.234 13 V CA -0.920 61.496 62.300 0.194 0.000 1.065 13 V CB 1.823 33.715 31.823 0.115 0.000 1.088 13 V HN 0.617 nan 8.190 nan 0.000 0.451 14 S N 0.700 116.519 115.700 0.199 0.000 2.568 14 S HA 0.726 5.196 4.470 -0.000 0.000 0.293 14 S C -0.473 174.251 174.600 0.206 0.000 1.089 14 S CA -0.754 57.566 58.200 0.200 0.000 0.945 14 S CB 1.529 64.785 63.200 0.093 0.000 1.077 14 S HN 0.798 nan 8.310 nan 0.000 0.485 15 L N 2.010 123.375 121.223 0.236 0.000 2.593 15 L HA 0.134 4.474 4.340 -0.000 0.000 0.287 15 L C 1.574 178.482 176.870 0.063 0.000 1.243 15 L CA 0.992 55.930 54.840 0.164 0.000 0.890 15 L CB -0.429 41.709 42.059 0.133 0.000 1.134 15 L HN 1.147 nan 8.230 nan 0.000 0.502 16 G N 1.514 110.324 108.800 0.017 0.000 2.179 16 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 16 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 16 G C 0.039 174.921 174.900 -0.030 0.000 0.977 16 G CA 0.045 45.137 45.100 -0.014 0.000 0.641 16 G HN 0.661 nan 8.290 nan 0.000 0.533 17 D N 0.769 121.152 120.400 -0.029 0.000 2.372 17 D HA 0.531 5.171 4.640 -0.000 0.000 0.243 17 D C 0.446 176.691 176.300 -0.091 0.000 1.121 17 D CA 0.676 54.649 54.000 -0.045 0.000 0.898 17 D CB 0.920 41.705 40.800 -0.025 0.000 1.202 17 D HN 0.038 nan 8.370 nan 0.000 0.428 18 T N 1.262 115.764 114.554 -0.087 0.000 2.756 18 T HA 0.518 4.868 4.350 -0.000 0.000 0.290 18 T C -0.209 174.423 174.700 -0.114 0.000 0.985 18 T CA -0.664 61.367 62.100 -0.115 0.000 0.955 18 T CB 0.592 69.402 68.868 -0.096 0.000 0.930 18 T HN 0.229 nan 8.240 nan 0.000 0.451 19 V N 0.951 120.773 119.914 -0.152 0.000 3.102 19 V HA 0.969 5.089 4.120 -0.000 0.000 0.312 19 V C -0.543 175.445 176.094 -0.177 0.000 1.135 19 V CA -0.804 61.410 62.300 -0.144 0.000 1.022 19 V CB 2.408 34.143 31.823 -0.147 0.000 1.056 19 V HN 0.710 nan 8.190 nan 0.000 0.436 20 S N 2.174 117.782 115.700 -0.154 0.000 2.536 20 S HA 0.799 5.269 4.470 -0.000 0.000 0.287 20 S C -0.758 173.746 174.600 -0.161 0.000 1.101 20 S CA -0.510 57.584 58.200 -0.175 0.000 0.950 20 S CB 1.549 64.671 63.200 -0.129 0.000 1.056 20 S HN 0.755 nan 8.310 nan 0.000 0.481 21 I N 2.403 122.842 120.570 -0.218 0.000 2.474 21 I HA 0.461 4.631 4.170 -0.000 0.000 0.294 21 I C 0.213 176.300 176.117 -0.050 0.000 1.005 21 I CA -0.509 60.708 61.300 -0.138 0.000 1.113 21 I CB 2.271 40.155 38.000 -0.194 0.000 1.289 21 I HN 0.679 nan 8.210 nan 0.000 0.436 22 T N 1.645 116.261 114.554 0.102 0.000 2.918 22 T HA 0.574 4.924 4.350 -0.000 0.000 0.286 22 T C -0.789 174.125 174.700 0.356 0.000 1.026 22 T CA -0.716 61.511 62.100 0.211 0.000 1.031 22 T CB 1.813 70.757 68.868 0.128 0.000 1.046 22 T HN 0.630 nan 8.240 nan 0.000 0.479 23 c N 2.423 121.273 118.600 0.417 0.000 2.482 23 c HA 0.738 5.308 4.570 -0.000 0.000 0.317 23 c C -1.066 173.196 174.090 0.287 0.000 1.197 23 c CA -0.525 55.992 56.329 0.313 0.000 1.432 23 c CB 0.144 42.772 42.510 0.196 0.000 2.062 23 c HN 1.199 nan 8.230 nan 0.000 0.471 24 H N 3.327 122.469 119.070 0.120 0.000 2.708 24 H HA 0.683 5.239 4.556 -0.000 0.000 0.320 24 H C -0.173 175.192 175.328 0.062 0.000 0.991 24 H CA 0.210 56.315 56.048 0.094 0.000 1.243 24 H CB 1.274 31.074 29.762 0.063 0.000 1.446 24 H HN 0.920 nan 8.280 nan 0.000 0.502 25 A N 2.916 125.494 122.820 -0.403 0.000 2.316 25 A HA 0.309 4.629 4.320 -0.000 0.000 0.284 25 A C 1.262 178.525 177.584 -0.536 0.000 1.115 25 A CA -0.041 51.791 52.037 -0.342 0.000 0.812 25 A CB 0.245 19.128 19.000 -0.195 0.000 1.064 25 A HN 0.984 nan 8.150 nan 0.000 0.489 26 S N 0.338 115.893 115.700 -0.241 0.000 2.547 26 S HA 0.048 4.518 4.470 -0.000 0.000 0.235 26 S C 0.511 175.055 174.600 -0.095 0.000 0.980 26 S CA 0.889 59.017 58.200 -0.119 0.000 0.941 26 S CB -0.617 62.568 63.200 -0.025 0.000 0.763 26 S HN 0.924 nan 8.310 nan 0.000 0.532 27 Q N -1.161 118.565 119.800 -0.122 0.000 2.630 27 Q HA 0.605 4.944 4.340 -0.000 0.000 0.295 27 Q C -0.274 175.682 176.000 -0.073 0.000 0.944 27 Q CA -1.085 54.674 55.803 -0.074 0.000 0.766 27 Q CB 0.493 29.204 28.738 -0.044 0.000 1.471 27 Q HN 0.103 nan 8.270 nan 0.000 0.416 28 G N 0.962 109.739 108.800 -0.040 0.000 2.353 28 G HA2 0.341 4.301 3.960 -0.000 0.000 0.239 28 G HA3 0.341 4.301 3.960 -0.000 0.000 0.239 28 G C 0.482 175.366 174.900 -0.026 0.000 1.295 28 G CA -0.094 44.995 45.100 -0.017 0.000 0.884 28 G HN 0.749 nan 8.290 nan 0.000 0.537 29 I N -0.725 119.842 120.570 -0.006 0.000 4.225 29 I HA 0.392 4.562 4.170 -0.000 0.000 0.327 29 I C 0.863 176.929 176.117 -0.085 0.000 1.422 29 I CA -0.106 61.141 61.300 -0.089 0.000 1.150 29 I CB 0.432 38.310 38.000 -0.203 0.000 1.192 29 I HN 0.457 nan 8.210 nan 0.000 0.440 30 S N 1.933 117.643 115.700 0.017 0.000 3.477 30 S HA -0.260 4.210 4.470 -0.000 0.000 0.371 30 S C 0.926 175.475 174.600 -0.085 0.000 0.965 30 S CA 0.947 59.153 58.200 0.010 0.000 1.239 30 S CB -1.336 61.871 63.200 0.011 0.000 0.918 30 S HN 0.921 nan 8.310 nan 0.000 0.498 31 S N -0.729 114.917 115.700 -0.090 0.000 3.127 31 S HA -0.184 4.286 4.470 -0.000 0.000 0.281 31 S C 0.048 174.293 174.600 -0.591 0.000 1.293 31 S CA 1.015 58.999 58.200 -0.360 0.000 1.156 31 S CB -1.063 61.800 63.200 -0.561 0.000 1.389 31 S HN 0.832 nan 8.310 nan 0.000 0.672 32 N N 1.371 119.768 118.700 -0.504 0.000 3.124 32 N HA 0.453 5.193 4.740 -0.000 0.000 0.284 32 N C -0.453 174.388 175.510 -1.114 0.000 1.209 32 N CA 0.298 52.914 53.050 -0.723 0.000 1.149 32 N CB 0.112 38.239 38.487 -0.599 0.000 1.434 32 N HN 0.681 nan 8.380 nan 0.000 0.529 33 I N -0.805 119.257 120.570 -0.847 0.000 2.722 33 I HA 0.529 4.699 4.170 -0.000 0.000 0.295 33 I C -0.641 175.306 176.117 -0.282 0.000 1.161 33 I CA -0.821 60.063 61.300 -0.692 0.000 1.032 33 I CB 2.019 39.506 38.000 -0.854 0.000 1.244 33 I HN 0.175 nan 8.210 nan 0.000 0.421 34 G N 5.105 113.804 108.800 -0.169 0.000 2.448 34 G HA2 0.558 4.518 3.960 -0.000 0.000 0.324 34 G HA3 0.558 4.518 3.960 -0.000 0.000 0.324 34 G C -2.267 172.519 174.900 -0.189 0.000 1.203 34 G CA -0.453 44.665 45.100 0.030 0.000 0.954 34 G HN 0.603 nan 8.290 nan 0.000 0.480 35 W N 0.552 121.931 121.300 0.132 0.000 2.606 35 W HA 0.707 5.367 4.660 -0.000 0.000 0.332 35 W C -0.236 176.398 176.519 0.192 0.000 1.052 35 W CA -0.639 56.803 57.345 0.162 0.000 1.223 35 W CB 2.065 31.609 29.460 0.140 0.000 1.383 35 W HN 0.179 nan 8.180 nan 0.000 0.524 36 L N 1.883 123.421 121.223 0.525 0.000 2.354 36 L HA 0.542 4.882 4.340 -0.000 0.000 0.264 36 L C -0.479 176.656 176.870 0.442 0.000 1.008 36 L CA -1.170 53.930 54.840 0.433 0.000 0.819 36 L CB 2.272 44.583 42.059 0.420 0.000 1.339 36 L HN 0.356 nan 8.230 nan 0.000 0.420 37 Q N 2.179 122.148 119.800 0.281 0.000 2.347 37 Q HA 0.398 4.738 4.340 -0.000 0.000 0.271 37 Q C -1.587 174.401 176.000 -0.020 0.000 1.064 37 Q CA -0.632 55.160 55.803 -0.018 0.000 0.800 37 Q CB 2.525 31.185 28.738 -0.130 0.000 1.304 37 Q HN 0.602 nan 8.270 nan 0.000 0.438 38 Q N 3.798 123.489 119.800 -0.182 0.000 2.394 38 Q HA 0.334 4.674 4.340 -0.000 0.000 0.261 38 Q C -1.297 174.557 176.000 -0.243 0.000 1.023 38 Q CA -0.466 55.120 55.803 -0.361 0.000 0.720 38 Q CB 1.210 29.571 28.738 -0.630 0.000 1.241 38 Q HN 0.484 nan 8.270 nan 0.000 0.483 39 K N 3.519 123.807 120.400 -0.187 0.000 2.258 39 K HA 0.255 4.575 4.320 -0.000 0.000 0.264 39 K C -2.372 174.173 176.600 -0.093 0.000 1.007 39 K CA -1.601 54.625 56.287 -0.101 0.000 0.941 39 K CB 0.276 32.744 32.500 -0.054 0.000 0.966 39 K HN 0.420 nan 8.250 nan 0.000 0.480 40 P HA -0.080 nan 4.420 nan 0.000 0.263 40 P C 0.664 177.941 177.300 -0.038 0.000 1.195 40 P CA 0.904 63.988 63.100 -0.027 0.000 0.762 40 P CB 0.540 32.243 31.700 0.004 0.000 0.799 41 G N 2.393 111.166 108.800 -0.045 0.000 2.507 41 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.240 41 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.240 41 G C 0.513 175.372 174.900 -0.068 0.000 1.119 41 G CA 0.518 45.593 45.100 -0.042 0.000 0.664 41 G HN 0.504 nan 8.290 nan 0.000 0.516 42 K N 1.059 121.408 120.400 -0.085 0.000 2.233 42 K HA 0.707 5.027 4.320 -0.000 0.000 0.239 42 K C 1.124 177.620 176.600 -0.173 0.000 1.064 42 K CA 0.358 56.587 56.287 -0.097 0.000 0.884 42 K CB 0.459 32.913 32.500 -0.077 0.000 1.166 42 K HN 0.321 nan 8.250 nan 0.000 0.512 43 S N -1.057 114.554 115.700 -0.148 0.000 2.566 43 S HA 0.504 4.974 4.470 -0.000 0.000 0.277 43 S C -0.585 173.839 174.600 -0.293 0.000 1.150 43 S CA -0.659 57.432 58.200 -0.181 0.000 1.032 43 S CB 0.054 63.244 63.200 -0.017 0.000 1.157 43 S HN 0.249 nan 8.310 nan 0.000 0.507 44 F N 1.300 121.237 119.950 -0.022 0.000 2.397 44 F HA 0.567 5.094 4.527 -0.000 0.000 0.331 44 F C 0.576 176.374 175.800 -0.003 0.000 1.090 44 F CA -0.523 57.470 58.000 -0.013 0.000 1.065 44 F CB 1.258 40.246 39.000 -0.020 0.000 1.184 44 F HN 0.223 nan 8.300 nan 0.000 0.499 45 M N 1.575 121.293 119.600 0.196 0.000 2.518 45 M HA 0.387 4.867 4.480 -0.000 0.000 0.300 45 M C -0.080 176.300 176.300 0.133 0.000 1.175 45 M CA -0.703 54.666 55.300 0.115 0.000 0.890 45 M CB 1.826 34.453 32.600 0.045 0.000 1.710 45 M HN 0.667 nan 8.290 nan 0.000 0.453 46 G N 1.699 110.559 108.800 0.101 0.000 2.415 46 G HA2 0.575 4.535 3.960 -0.000 0.000 0.269 46 G HA3 0.575 4.535 3.960 -0.000 0.000 0.269 46 G C 0.356 175.307 174.900 0.085 0.000 1.209 46 G CA -0.404 44.765 45.100 0.115 0.000 0.835 46 G HN 0.758 nan 8.290 nan 0.000 0.534 47 L N 1.491 122.783 121.223 0.115 0.000 2.526 47 L HA 0.412 4.752 4.340 -0.000 0.000 0.210 47 L C 0.200 177.155 176.870 0.141 0.000 1.048 47 L CA 0.292 55.147 54.840 0.025 0.000 0.852 47 L CB 0.097 42.108 42.059 -0.080 0.000 1.128 47 L HN 0.285 nan 8.230 nan 0.000 0.482 48 I N -0.486 120.241 120.570 0.263 0.000 2.769 48 I HA 0.308 4.477 4.170 -0.000 0.000 0.298 48 I C -1.278 175.060 176.117 0.369 0.000 1.128 48 I CA -0.649 60.824 61.300 0.288 0.000 1.031 48 I CB 2.138 40.347 38.000 0.349 0.000 1.235 48 I HN -0.008 nan 8.210 nan 0.000 0.423 49 Y N 3.057 123.478 120.300 0.201 0.000 2.545 49 Y HA 0.540 5.090 4.550 -0.000 0.000 0.348 49 Y C -0.058 176.024 175.900 0.303 0.000 1.002 49 Y CA -1.840 56.404 58.100 0.241 0.000 1.039 49 Y CB 0.539 39.111 38.460 0.186 0.000 1.271 49 Y HN 0.537 nan 8.280 nan 0.000 0.467 50 Y N 2.464 122.907 120.300 0.238 0.000 3.225 50 Y HA -0.156 4.394 4.550 -0.000 0.000 0.211 50 Y C 1.307 177.180 175.900 -0.045 0.000 1.223 50 Y CA 2.019 60.147 58.100 0.047 0.000 1.284 50 Y CB -1.004 37.511 38.460 0.092 0.000 1.367 50 Y HN 1.680 nan 8.280 nan 0.000 0.566 51 G N -0.804 107.927 108.800 -0.114 0.000 2.779 51 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.230 51 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.230 51 G C 1.032 175.957 174.900 0.041 0.000 1.243 51 G CA 1.340 46.404 45.100 -0.061 0.000 0.769 51 G HN 1.596 nan 8.290 nan 0.000 0.516 52 T N -2.493 112.035 114.554 -0.042 0.000 3.058 52 T HA 0.341 4.691 4.350 -0.000 0.000 0.278 52 T C 0.317 174.978 174.700 -0.065 0.000 0.974 52 T CA 0.445 62.532 62.100 -0.021 0.000 0.893 52 T CB 0.307 69.162 68.868 -0.022 0.000 1.138 52 T HN 0.349 nan 8.240 nan 0.000 0.529 53 N N 2.456 121.037 118.700 -0.199 0.000 2.419 53 N HA 0.423 5.163 4.740 -0.000 0.000 0.264 53 N C -0.505 174.885 175.510 -0.201 0.000 1.031 53 N CA -0.317 52.526 53.050 -0.345 0.000 0.951 53 N CB 1.547 39.482 38.487 -0.920 0.000 1.101 53 N HN 0.397 nan 8.380 nan 0.000 0.488 54 L N 1.656 122.874 121.223 -0.007 0.000 2.426 54 L HA 0.167 4.507 4.340 -0.000 0.000 0.271 54 L C 0.607 177.614 176.870 0.228 0.000 1.169 54 L CA -0.520 54.384 54.840 0.106 0.000 0.836 54 L CB 0.466 42.586 42.059 0.103 0.000 1.112 54 L HN 0.089 nan 8.230 nan 0.000 0.465 55 V N 1.980 122.045 119.914 0.252 0.000 2.715 55 V HA -0.027 4.093 4.120 -0.000 0.000 0.299 55 V C 0.089 176.269 176.094 0.144 0.000 1.054 55 V CA -0.509 61.935 62.300 0.240 0.000 1.077 55 V CB 0.869 32.788 31.823 0.160 0.000 0.972 55 V HN 0.652 nan 8.190 nan 0.000 0.484 56 D N 3.356 123.826 120.400 0.118 0.000 2.583 56 D HA 0.320 4.960 4.640 -0.000 0.000 0.232 56 D C 1.102 177.442 176.300 0.065 0.000 1.128 56 D CA 1.688 55.737 54.000 0.082 0.000 0.859 56 D CB 0.710 41.544 40.800 0.057 0.000 1.169 56 D HN 0.943 nan 8.370 nan 0.000 0.481 57 G N 0.960 109.798 108.800 0.065 0.000 2.279 57 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.223 57 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.223 57 G C 0.315 175.256 174.900 0.069 0.000 1.015 57 G CA -0.036 45.099 45.100 0.058 0.000 0.621 57 G HN 0.549 nan 8.290 nan 0.000 0.506 58 V N 3.865 123.823 119.914 0.072 0.000 2.479 58 V HA 0.391 4.511 4.120 -0.000 0.000 0.281 58 V C -1.044 175.142 176.094 0.153 0.000 1.031 58 V CA -0.863 61.484 62.300 0.078 0.000 1.038 58 V CB 0.875 32.714 31.823 0.028 0.000 0.981 58 V HN 0.250 nan 8.190 nan 0.000 0.478 59 P HA 0.066 nan 4.420 nan 0.000 0.269 59 P C 0.670 178.109 177.300 0.233 0.000 1.217 59 P CA -0.024 63.207 63.100 0.217 0.000 0.783 59 P CB 0.386 32.227 31.700 0.235 0.000 0.898 60 S N 0.763 116.538 115.700 0.125 0.000 2.650 60 S HA -0.040 4.430 4.470 -0.000 0.000 0.219 60 S C 1.296 175.919 174.600 0.039 0.000 0.960 60 S CA -0.165 58.089 58.200 0.090 0.000 0.925 60 S CB -0.634 62.597 63.200 0.052 0.000 0.775 60 S HN 0.522 nan 8.310 nan 0.000 0.525 61 R N 0.114 120.608 120.500 -0.011 0.000 2.236 61 R HA 0.171 4.511 4.340 -0.000 0.000 0.208 61 R C -0.377 175.765 176.300 -0.263 0.000 1.036 61 R CA 0.228 56.227 56.100 -0.168 0.000 1.001 61 R CB -0.496 29.643 30.300 -0.268 0.000 0.896 61 R HN 0.375 nan 8.270 nan 0.000 0.464 62 F N 2.233 122.162 119.950 -0.035 0.000 2.396 62 F HA 0.254 4.781 4.527 -0.000 0.000 0.343 62 F C 0.577 176.340 175.800 -0.061 0.000 1.104 62 F CA -0.221 57.744 58.000 -0.058 0.000 1.161 62 F CB 1.519 40.510 39.000 -0.014 0.000 1.146 62 F HN 0.073 nan 8.300 nan 0.000 0.522 63 S N 1.494 117.233 115.700 0.064 0.000 2.541 63 S HA 0.860 5.330 4.470 -0.000 0.000 0.271 63 S C -0.695 173.873 174.600 -0.053 0.000 1.133 63 S CA -0.839 57.368 58.200 0.013 0.000 0.876 63 S CB 1.640 64.830 63.200 -0.017 0.000 1.105 63 S HN 0.913 nan 8.310 nan 0.000 0.470 64 G N 0.629 109.416 108.800 -0.023 0.000 2.420 64 G HA2 0.711 4.671 3.960 -0.000 0.000 0.331 64 G HA3 0.711 4.671 3.960 -0.000 0.000 0.331 64 G C -0.462 174.453 174.900 0.024 0.000 1.168 64 G CA -0.390 44.699 45.100 -0.019 0.000 0.936 64 G HN 1.566 nan 8.290 nan 0.000 0.479 65 S N -0.337 115.399 115.700 0.059 0.000 2.671 65 S HA 0.966 5.436 4.470 -0.000 0.000 0.277 65 S C -0.025 174.639 174.600 0.107 0.000 1.165 65 S CA 0.134 58.365 58.200 0.051 0.000 0.822 65 S CB 1.727 64.921 63.200 -0.011 0.000 1.150 65 S HN 2.589 nan 8.310 nan 0.000 0.479 66 G N -0.009 108.780 108.800 -0.020 0.000 2.371 66 G HA2 0.467 4.426 3.960 -0.000 0.000 0.663 66 G HA3 0.467 4.426 3.960 -0.000 0.000 0.663 66 G C -0.568 174.091 174.900 -0.402 0.000 1.311 66 G CA 0.163 45.112 45.100 -0.252 0.000 0.985 66 G HN 2.437 nan 8.290 nan 0.000 0.566 67 S N -1.716 113.524 115.700 -0.766 0.000 2.615 67 S HA 0.924 5.394 4.470 -0.000 0.000 0.268 67 S C 1.128 175.441 174.600 -0.478 0.000 1.146 67 S CA 0.695 58.598 58.200 -0.495 0.000 0.818 67 S CB 1.149 64.234 63.200 -0.193 0.000 1.111 67 S HN 3.105 nan 8.310 nan 0.000 0.465 68 G N 1.617 110.325 108.800 -0.153 0.000 2.601 68 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.306 68 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.306 68 G C 0.900 175.798 174.900 -0.004 0.000 1.172 68 G CA 1.319 46.377 45.100 -0.070 0.000 0.966 68 G HN 2.154 nan 8.290 nan 0.000 0.542 69 A N -0.135 122.648 122.820 -0.062 0.000 2.431 69 A HA 0.516 4.836 4.320 -0.000 0.000 0.239 69 A C 0.360 177.956 177.584 0.021 0.000 1.230 69 A CA 1.105 53.139 52.037 -0.005 0.000 0.928 69 A CB 0.368 19.312 19.000 -0.093 0.000 1.006 69 A HN 0.530 nan 8.150 nan 0.000 0.520 70 D N -0.540 119.734 120.400 -0.211 0.000 2.593 70 D HA 0.546 5.186 4.640 -0.000 0.000 0.251 70 D C -1.616 174.422 176.300 -0.436 0.000 1.140 70 D CA 0.093 54.022 54.000 -0.118 0.000 0.855 70 D CB 1.387 42.166 40.800 -0.036 0.000 1.267 70 D HN 0.214 nan 8.370 nan 0.000 0.532 71 Y N -0.130 120.241 120.300 0.119 0.000 2.605 71 Y HA 0.500 5.050 4.550 -0.000 0.000 0.343 71 Y C 0.121 176.168 175.900 0.246 0.000 1.036 71 Y CA -0.747 57.461 58.100 0.179 0.000 1.065 71 Y CB 2.195 40.798 38.460 0.238 0.000 1.288 71 Y HN 0.123 nan 8.280 nan 0.000 0.481 72 S N 1.310 117.197 115.700 0.311 0.000 2.546 72 S HA 0.642 5.112 4.470 -0.000 0.000 0.274 72 S C -2.019 172.379 174.600 -0.338 0.000 1.121 72 S CA -0.669 57.541 58.200 0.017 0.000 0.887 72 S CB 2.203 65.376 63.200 -0.046 0.000 1.094 72 S HN 0.525 nan 8.310 nan 0.000 0.474 73 L N 2.158 122.892 121.223 -0.814 0.000 2.325 73 L HA 0.728 5.068 4.340 -0.000 0.000 0.281 73 L C -0.874 175.694 176.870 -0.502 0.000 1.004 73 L CA 0.322 54.603 54.840 -0.931 0.000 0.823 73 L CB 1.502 42.572 42.059 -1.648 0.000 1.236 73 L HN 0.662 nan 8.230 nan 0.000 0.415 74 T N 6.500 120.865 114.554 -0.315 0.000 2.807 74 T HA 0.610 4.960 4.350 -0.000 0.000 0.279 74 T C -0.235 174.317 174.700 -0.246 0.000 0.993 74 T CA -0.121 61.832 62.100 -0.245 0.000 0.970 74 T CB 0.955 69.718 68.868 -0.176 0.000 0.950 74 T HN 0.448 nan 8.240 nan 0.000 0.441 75 I N 2.525 122.910 120.570 -0.308 0.000 2.354 75 I HA 0.320 4.490 4.170 -0.000 0.000 0.286 75 I C 0.212 176.129 176.117 -0.333 0.000 1.007 75 I CA -0.613 60.427 61.300 -0.433 0.000 1.167 75 I CB 1.414 39.088 38.000 -0.543 0.000 1.320 75 I HN 0.469 nan 8.210 nan 0.000 0.458 76 S N 3.668 119.190 115.700 -0.296 0.000 2.475 76 S HA 0.251 4.721 4.470 -0.000 0.000 0.281 76 S C 0.353 174.837 174.600 -0.193 0.000 1.198 76 S CA -0.266 57.813 58.200 -0.201 0.000 1.063 76 S CB 1.169 64.281 63.200 -0.147 0.000 0.972 76 S HN 0.748 nan 8.310 nan 0.000 0.486 77 S N 2.872 118.484 115.700 -0.146 0.000 3.681 77 S HA -0.146 4.324 4.470 -0.000 0.000 0.473 77 S C 0.050 174.567 174.600 -0.137 0.000 0.830 77 S CA -0.314 57.818 58.200 -0.113 0.000 1.355 77 S CB -1.491 61.657 63.200 -0.087 0.000 0.892 77 S HN 0.656 nan 8.310 nan 0.000 0.649 78 L N 2.676 123.809 121.223 -0.150 0.000 2.578 78 L HA 0.112 4.452 4.340 -0.000 0.000 0.279 78 L C 0.845 177.668 176.870 -0.077 0.000 1.227 78 L CA 0.422 55.152 54.840 -0.183 0.000 0.900 78 L CB 0.211 42.127 42.059 -0.238 0.000 1.144 78 L HN 0.631 nan 8.230 nan 0.000 0.496 79 D N 0.450 120.810 120.400 -0.067 0.000 2.326 79 D HA 0.181 4.821 4.640 -0.000 0.000 0.251 79 D C 1.031 177.416 176.300 0.141 0.000 1.023 79 D CA -0.121 53.901 54.000 0.036 0.000 0.966 79 D CB 1.457 42.275 40.800 0.030 0.000 1.156 79 D HN 0.476 nan 8.370 nan 0.000 0.494 80 S N 0.768 116.587 115.700 0.199 0.000 2.419 80 S HA -0.157 4.313 4.470 -0.000 0.000 0.233 80 S C 1.313 176.096 174.600 0.305 0.000 1.016 80 S CA 0.649 59.031 58.200 0.303 0.000 0.974 80 S CB -0.257 63.034 63.200 0.152 0.000 0.786 80 S HN 0.528 nan 8.310 nan 0.000 0.492 81 E N 1.399 121.712 120.200 0.187 0.000 2.418 81 E HA -0.035 4.315 4.350 -0.000 0.000 0.197 81 E C 0.728 177.438 176.600 0.183 0.000 1.026 81 E CA 0.587 57.085 56.400 0.164 0.000 0.862 81 E CB -0.286 29.491 29.700 0.130 0.000 0.799 81 E HN 0.610 nan 8.360 nan 0.000 0.518 82 D N -0.485 120.005 120.400 0.151 0.000 2.348 82 D HA -0.025 4.615 4.640 -0.000 0.000 0.211 82 D C -0.059 176.279 176.300 0.064 0.000 0.998 82 D CA 0.127 54.195 54.000 0.113 0.000 0.873 82 D CB -0.106 40.645 40.800 -0.081 0.000 0.925 82 D HN 0.082 nan 8.370 nan 0.000 0.524 83 F N 1.231 121.272 119.950 0.152 0.000 2.468 83 F HA 0.412 4.939 4.527 -0.000 0.000 0.356 83 F C 0.908 176.769 175.800 0.102 0.000 1.167 83 F CA -0.235 57.848 58.000 0.139 0.000 1.135 83 F CB 0.305 39.354 39.000 0.082 0.000 1.197 83 F HN -0.169 nan 8.300 nan 0.000 0.569 84 A N 2.229 125.179 122.820 0.217 0.000 2.483 84 A HA 0.544 4.864 4.320 -0.000 0.000 0.306 84 A C -1.542 176.014 177.584 -0.047 0.000 1.137 84 A CA -1.012 51.035 52.037 0.017 0.000 0.626 84 A CB 0.903 19.812 19.000 -0.152 0.000 1.352 84 A HN 0.318 nan 8.150 nan 0.000 0.508 85 D N -0.231 120.061 120.400 -0.180 0.000 2.193 85 D HA 0.642 5.282 4.640 -0.000 0.000 0.249 85 D C -1.580 174.530 176.300 -0.317 0.000 1.034 85 D CA 0.741 54.670 54.000 -0.118 0.000 0.902 85 D CB 1.146 41.969 40.800 0.039 0.000 1.182 85 D HN 0.347 nan 8.370 nan 0.000 0.436 86 Y N 0.556 120.811 120.300 -0.075 0.000 2.442 86 Y HA 0.410 4.960 4.550 -0.000 0.000 0.344 86 Y C -0.734 175.119 175.900 -0.078 0.000 0.976 86 Y CA -0.880 57.281 58.100 0.102 0.000 1.040 86 Y CB 1.601 40.161 38.460 0.166 0.000 1.228 86 Y HN 0.237 nan 8.280 nan 0.000 0.451 87 Y N 0.978 121.572 120.300 0.490 0.000 2.492 87 Y HA 0.575 5.125 4.550 -0.000 0.000 0.346 87 Y C -0.186 175.844 175.900 0.215 0.000 0.997 87 Y CA -1.409 56.901 58.100 0.349 0.000 1.025 87 Y CB 1.575 40.207 38.460 0.286 0.000 1.263 87 Y HN 0.761 nan 8.280 nan 0.000 0.454 88 c N 1.000 119.617 118.600 0.028 0.000 2.364 88 c HA 0.903 5.473 4.570 -0.000 0.000 0.356 88 c C -0.228 173.695 174.090 -0.278 0.000 1.201 88 c CA -1.064 54.907 56.329 -0.598 0.000 2.227 88 c CB 0.964 42.757 42.510 -1.195 0.000 2.387 88 c HN 0.738 nan 8.230 nan 0.000 0.546 89 V N 3.510 123.168 119.914 -0.426 0.000 2.686 89 V HA 0.615 4.735 4.120 -0.000 0.000 0.306 89 V C -0.873 174.927 176.094 -0.490 0.000 1.065 89 V CA -0.058 61.946 62.300 -0.494 0.000 0.894 89 V CB 2.046 33.532 31.823 -0.562 0.000 1.004 89 V HN 1.176 nan 8.190 nan 0.000 0.424 90 Q N 5.730 125.230 119.800 -0.499 0.000 2.257 90 Q HA 0.495 4.835 4.340 -0.000 0.000 0.255 90 Q C -0.829 174.845 176.000 -0.543 0.000 0.920 90 Q CA -0.165 55.328 55.803 -0.515 0.000 0.927 90 Q CB 1.205 29.704 28.738 -0.398 0.000 1.229 90 Q HN 0.896 nan 8.270 nan 0.000 0.433 91 Y N 0.313 120.225 120.300 -0.646 0.000 2.713 91 Y HA 0.719 5.269 4.550 -0.000 0.000 0.269 91 Y C 1.001 176.649 175.900 -0.419 0.000 1.106 91 Y CA -0.521 57.010 58.100 -0.948 0.000 1.174 91 Y CB -0.192 37.444 38.460 -1.374 0.000 1.186 91 Y HN 0.688 nan 8.280 nan 0.000 0.555 92 A N 0.275 122.892 122.820 -0.337 0.000 1.968 92 A HA 0.038 4.357 4.320 -0.000 0.000 0.217 92 A C 0.938 178.497 177.584 -0.042 0.000 1.169 92 A CA 1.057 52.990 52.037 -0.172 0.000 0.638 92 A CB -0.067 18.823 19.000 -0.183 0.000 0.812 92 A HN 0.591 nan 8.150 nan 0.000 0.446 93 Q N -1.001 118.789 119.800 -0.017 0.000 2.389 93 Q HA 0.539 4.879 4.340 -0.000 0.000 0.277 93 Q C -1.843 174.251 176.000 0.157 0.000 1.082 93 Q CA -1.057 54.780 55.803 0.057 0.000 0.810 93 Q CB 2.001 30.748 28.738 0.015 0.000 1.374 93 Q HN 0.212 nan 8.270 nan 0.000 0.422 94 L N 2.916 124.231 121.223 0.152 0.000 2.380 94 L HA 0.355 4.695 4.340 -0.000 0.000 0.273 94 L C -2.006 174.902 176.870 0.064 0.000 1.138 94 L CA -1.205 53.707 54.840 0.119 0.000 0.832 94 L CB -0.443 41.634 42.059 0.030 0.000 1.124 94 L HN 0.438 nan 8.230 nan 0.000 0.454 95 P HA 0.221 nan 4.420 nan 0.000 0.282 95 P C -1.009 176.392 177.300 0.167 0.000 1.249 95 P CA -0.538 62.600 63.100 0.065 0.000 0.806 95 P CB 0.297 32.018 31.700 0.034 0.000 0.984 96 Y N 0.869 121.128 120.300 -0.068 0.000 2.597 96 Y HA 0.308 4.858 4.550 -0.000 0.000 0.336 96 Y C 1.440 177.221 175.900 -0.199 0.000 1.216 96 Y CA -0.052 57.957 58.100 -0.152 0.000 1.463 96 Y CB -0.319 38.030 38.460 -0.185 0.000 1.303 96 Y HN 0.370 nan 8.280 nan 0.000 0.576 97 T N 0.218 114.659 114.554 -0.189 0.000 2.903 97 T HA 0.778 5.128 4.350 -0.000 0.000 0.299 97 T C -1.083 173.393 174.700 -0.374 0.000 1.093 97 T CA -0.922 61.087 62.100 -0.152 0.000 1.002 97 T CB 1.470 70.319 68.868 -0.031 0.000 1.127 97 T HN 0.161 nan 8.240 nan 0.000 0.488 98 F N 0.143 120.084 119.950 -0.015 0.000 2.538 98 F HA 0.732 5.259 4.527 -0.000 0.000 0.325 98 F C 1.145 176.963 175.800 0.030 0.000 1.066 98 F CA -0.700 57.293 58.000 -0.011 0.000 0.946 98 F CB 1.675 40.670 39.000 -0.007 0.000 1.199 98 F HN 1.013 nan 8.300 nan 0.000 0.473 99 G N -0.107 108.832 108.800 0.233 0.000 2.537 99 G HA2 0.395 4.355 3.960 -0.000 0.000 0.273 99 G HA3 0.395 4.355 3.960 -0.000 0.000 0.273 99 G C 0.930 176.000 174.900 0.284 0.000 1.189 99 G CA -0.305 44.909 45.100 0.190 0.000 0.881 99 G HN 0.950 nan 8.290 nan 0.000 0.535 100 G N -1.038 107.883 108.800 0.202 0.000 2.625 100 G HA2 0.444 4.404 3.960 -0.000 0.000 0.214 100 G HA3 0.444 4.404 3.960 -0.000 0.000 0.214 100 G C 1.029 176.042 174.900 0.187 0.000 1.132 100 G CA 0.987 46.205 45.100 0.198 0.000 0.782 100 G HN 1.984 nan 8.290 nan 0.000 0.538 101 G N -2.036 106.809 108.800 0.076 0.000 2.692 101 G HA2 0.168 4.128 3.960 -0.000 0.000 0.686 101 G HA3 0.168 4.128 3.960 -0.000 0.000 0.686 101 G C -0.579 174.223 174.900 -0.164 0.000 1.243 101 G CA -0.372 44.496 45.100 -0.385 0.000 0.782 101 G HN 0.643 nan 8.290 nan 0.000 0.625 102 T N 1.400 115.857 114.554 -0.160 0.000 2.861 102 T HA 0.618 4.968 4.350 -0.000 0.000 0.287 102 T C -0.034 174.706 174.700 0.067 0.000 1.003 102 T CA -0.596 61.513 62.100 0.015 0.000 0.977 102 T CB 1.910 70.834 68.868 0.092 0.000 0.996 102 T HN 0.749 nan 8.240 nan 0.000 0.448 103 K N 2.897 123.348 120.400 0.085 0.000 2.244 103 K HA 0.579 4.899 4.320 -0.000 0.000 0.260 103 K C -1.254 175.453 176.600 0.178 0.000 0.951 103 K CA -0.811 55.557 56.287 0.135 0.000 0.826 103 K CB 0.646 33.210 32.500 0.107 0.000 1.108 103 K HN 0.235 nan 8.250 nan 0.000 0.433 104 L N 4.247 125.617 121.223 0.244 0.000 2.257 104 L HA 0.344 4.684 4.340 -0.000 0.000 0.290 104 L C -0.318 176.792 176.870 0.400 0.000 1.044 104 L CA 0.254 55.247 54.840 0.255 0.000 0.810 104 L CB 1.080 43.236 42.059 0.161 0.000 1.193 104 L HN 0.721 nan 8.230 nan 0.000 0.425 105 E N 2.995 123.427 120.200 0.385 0.000 2.299 105 E HA 0.556 4.906 4.350 -0.000 0.000 0.260 105 E C -0.780 176.023 176.600 0.338 0.000 0.944 105 E CA -0.933 55.685 56.400 0.363 0.000 0.815 105 E CB 2.278 32.179 29.700 0.334 0.000 1.252 105 E HN 0.353 nan 8.360 nan 0.000 0.418 106 I N 1.801 122.412 120.570 0.069 0.000 2.395 106 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 106 I C 0.452 176.584 176.117 0.025 0.000 1.023 106 I CA -0.513 60.729 61.300 -0.097 0.000 1.350 106 I CB 0.560 38.324 38.000 -0.393 0.000 1.409 106 I HN 0.129 nan 8.210 nan 0.000 0.507 107 K N 6.950 127.382 120.400 0.053 0.000 2.218 107 K HA 0.473 4.793 4.320 -0.000 0.000 0.276 107 K C -0.406 176.097 176.600 -0.161 0.000 1.022 107 K CA -0.198 56.121 56.287 0.053 0.000 0.946 107 K CB 1.238 33.807 32.500 0.115 0.000 1.000 107 K HN 0.756 nan 8.250 nan 0.000 0.468 108 R N -0.031 120.255 120.500 -0.355 0.000 2.741 108 R HA 0.584 4.924 4.340 -0.000 0.000 0.274 108 R C -1.171 175.001 176.300 -0.213 0.000 1.029 108 R CA -0.978 54.912 56.100 -0.351 0.000 0.880 108 R CB 0.261 30.273 30.300 -0.480 0.000 1.264 108 R HN 0.407 nan 8.270 nan 0.000 0.465 109 A N 1.069 123.839 122.820 -0.083 0.000 2.498 109 A HA 0.189 4.509 4.320 -0.000 0.000 0.239 109 A C -0.517 177.182 177.584 0.191 0.000 1.068 109 A CA -0.018 52.055 52.037 0.060 0.000 0.766 109 A CB -0.191 18.832 19.000 0.038 0.000 1.003 109 A HN 0.617 nan 8.150 nan 0.000 0.497 110 D N 0.559 121.142 120.400 0.305 0.000 2.472 110 D HA 0.422 5.062 4.640 -0.000 0.000 0.237 110 D C 0.197 176.665 176.300 0.280 0.000 1.141 110 D CA 1.448 55.692 54.000 0.407 0.000 0.875 110 D CB 0.901 41.874 40.800 0.289 0.000 1.192 110 D HN 0.753 nan 8.370 nan 0.000 0.450 111 A N 0.895 123.900 122.820 0.308 0.000 2.449 111 A HA 0.699 5.019 4.320 -0.000 0.000 0.302 111 A C -0.504 177.126 177.584 0.077 0.000 1.048 111 A CA -0.691 51.449 52.037 0.171 0.000 0.708 111 A CB 1.600 20.691 19.000 0.152 0.000 1.274 111 A HN 0.548 nan 8.150 nan 0.000 0.410 112 A N 2.582 125.408 122.820 0.010 0.000 2.322 112 A HA 0.758 5.078 4.320 -0.000 0.000 0.269 112 A C -2.529 175.036 177.584 -0.031 0.000 1.094 112 A CA -1.397 50.576 52.037 -0.107 0.000 0.807 112 A CB -0.397 18.577 19.000 -0.043 0.000 1.047 112 A HN 0.549 nan 8.150 nan 0.000 0.487 113 P HA 0.243 nan 4.420 nan 0.000 0.271 113 P C -0.419 176.916 177.300 0.059 0.000 1.218 113 P CA 0.062 63.208 63.100 0.076 0.000 0.780 113 P CB 0.545 32.206 31.700 -0.066 0.000 0.901 114 T N 2.194 116.813 114.554 0.108 0.000 2.891 114 T HA 0.248 4.598 4.350 -0.000 0.000 0.315 114 T C 0.071 174.821 174.700 0.084 0.000 1.054 114 T CA -0.289 61.857 62.100 0.076 0.000 0.958 114 T CB -0.343 68.572 68.868 0.078 0.000 1.008 114 T HN 0.035 nan 8.240 nan 0.000 0.521 115 V N 3.850 123.787 119.914 0.039 0.000 2.530 115 V HA 0.397 4.517 4.120 -0.000 0.000 0.282 115 V C 0.401 176.503 176.094 0.012 0.000 1.048 115 V CA -0.317 61.999 62.300 0.026 0.000 0.997 115 V CB 1.217 33.023 31.823 -0.027 0.000 0.987 115 V HN 0.827 nan 8.190 nan 0.000 0.477 116 S N 5.218 120.942 115.700 0.039 0.000 2.614 116 S HA 0.625 5.095 4.470 -0.000 0.000 0.288 116 S C -0.605 173.872 174.600 -0.206 0.000 1.137 116 S CA -0.382 57.757 58.200 -0.102 0.000 0.992 116 S CB 1.689 64.911 63.200 0.036 0.000 1.026 116 S HN 0.669 nan 8.310 nan 0.000 0.486 117 I N 3.038 123.356 120.570 -0.421 0.000 2.460 117 I HA 0.698 4.868 4.170 -0.000 0.000 0.298 117 I C -1.841 173.882 176.117 -0.658 0.000 0.989 117 I CA -1.016 60.114 61.300 -0.284 0.000 1.173 117 I CB 0.876 38.865 38.000 -0.017 0.000 1.338 117 I HN 0.562 nan 8.210 nan 0.000 0.456 118 F N 6.561 126.517 119.950 0.010 0.000 2.562 118 F HA 0.518 5.045 4.527 -0.000 0.000 0.319 118 F C -2.397 173.263 175.800 -0.234 0.000 1.154 118 F CA -1.964 55.987 58.000 -0.082 0.000 0.931 118 F CB 1.400 40.419 39.000 0.032 0.000 1.198 118 F HN 0.250 nan 8.300 nan 0.000 0.444 119 P HA 0.302 nan 4.420 nan 0.000 0.276 119 P C -2.594 174.615 177.300 -0.152 0.000 1.252 119 P CA -1.466 61.439 63.100 -0.324 0.000 0.802 119 P CB 0.103 31.588 31.700 -0.359 0.000 1.035 120 P HA 0.023 nan 4.420 nan 0.000 0.265 120 P C 0.178 177.407 177.300 -0.120 0.000 1.193 120 P CA 0.201 63.181 63.100 -0.201 0.000 0.765 120 P CB 0.076 31.569 31.700 -0.346 0.000 0.823 121 S N 1.188 116.834 115.700 -0.090 0.000 2.617 121 S HA 0.065 4.535 4.470 -0.000 0.000 0.255 121 S C 1.409 175.976 174.600 -0.055 0.000 1.318 121 S CA 0.354 58.518 58.200 -0.060 0.000 0.978 121 S CB 0.092 63.258 63.200 -0.055 0.000 0.961 121 S HN 0.496 nan 8.310 nan 0.000 0.582 122 S N -0.344 115.335 115.700 -0.035 0.000 2.478 122 S HA 0.051 4.521 4.470 -0.000 0.000 0.222 122 S C 1.149 175.732 174.600 -0.027 0.000 1.008 122 S CA 0.396 58.581 58.200 -0.025 0.000 0.928 122 S CB -0.620 62.573 63.200 -0.012 0.000 0.781 122 S HN 0.726 nan 8.310 nan 0.000 0.518 123 E N 1.349 121.530 120.200 -0.032 0.000 2.358 123 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 123 E C 1.964 178.542 176.600 -0.036 0.000 1.010 123 E CA 0.669 57.051 56.400 -0.030 0.000 0.856 123 E CB -0.172 29.510 29.700 -0.030 0.000 0.795 123 E HN 0.774 nan 8.360 nan 0.000 0.504 124 Q N -0.227 119.543 119.800 -0.049 0.000 2.390 124 Q HA 0.110 4.450 4.340 -0.000 0.000 0.216 124 Q C 1.803 177.764 176.000 -0.065 0.000 0.916 124 Q CA 0.110 55.876 55.803 -0.061 0.000 0.911 124 Q CB 0.220 28.911 28.738 -0.079 0.000 1.035 124 Q HN 0.263 nan 8.270 nan 0.000 0.541 125 L N 1.056 122.238 121.223 -0.069 0.000 2.191 125 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 125 L C 1.662 178.515 176.870 -0.029 0.000 1.103 125 L CA 1.432 56.237 54.840 -0.058 0.000 0.769 125 L CB -0.214 41.815 42.059 -0.050 0.000 0.908 125 L HN 0.311 nan 8.230 nan 0.000 0.438 126 T N -3.911 110.628 114.554 -0.025 0.000 3.327 126 T HA 0.168 4.518 4.350 -0.000 0.000 0.241 126 T C 0.612 175.302 174.700 -0.017 0.000 0.907 126 T CA 0.167 62.258 62.100 -0.015 0.000 0.931 126 T CB -0.216 68.645 68.868 -0.012 0.000 1.112 126 T HN 0.274 nan 8.240 nan 0.000 0.589 127 S N -0.996 114.691 115.700 -0.022 0.000 2.924 127 S HA 0.511 4.981 4.470 -0.000 0.000 0.244 127 S C 0.997 175.585 174.600 -0.021 0.000 0.842 127 S CA -0.279 57.908 58.200 -0.021 0.000 1.086 127 S CB -0.379 62.806 63.200 -0.025 0.000 1.295 127 S HN 1.344 nan 8.310 nan 0.000 0.500 128 G N -0.122 108.669 108.800 -0.015 0.000 2.350 128 G HA2 0.311 4.271 3.960 -0.000 0.000 0.298 128 G HA3 0.311 4.271 3.960 -0.000 0.000 0.298 128 G C 0.549 175.439 174.900 -0.017 0.000 1.037 128 G CA 0.113 45.208 45.100 -0.009 0.000 1.074 128 G HN 1.819 nan 8.290 nan 0.000 0.511 129 G N -1.574 107.207 108.800 -0.031 0.000 2.348 129 G HA2 0.980 4.940 3.960 -0.000 0.000 0.296 129 G HA3 0.980 4.940 3.960 -0.000 0.000 0.296 129 G C -0.689 174.148 174.900 -0.105 0.000 1.258 129 G CA 0.959 46.028 45.100 -0.052 0.000 0.868 129 G HN 2.405 nan 8.290 nan 0.000 0.488 130 A N -1.340 121.389 122.820 -0.151 0.000 2.586 130 A HA 0.786 5.106 4.320 -0.000 0.000 0.298 130 A C -0.871 176.561 177.584 -0.253 0.000 1.013 130 A CA 0.278 52.157 52.037 -0.263 0.000 0.707 130 A CB 0.972 19.678 19.000 -0.490 0.000 1.276 130 A HN 1.740 nan 8.150 nan 0.000 0.414 131 S N 0.095 115.646 115.700 -0.248 0.000 2.571 131 S HA 0.637 5.107 4.470 -0.000 0.000 0.284 131 S C -0.936 173.545 174.600 -0.198 0.000 1.128 131 S CA -0.494 57.580 58.200 -0.210 0.000 0.970 131 S CB 1.784 64.896 63.200 -0.146 0.000 1.039 131 S HN 1.087 nan 8.310 nan 0.000 0.485 132 V N 4.009 123.799 119.914 -0.206 0.000 2.347 132 V HA 0.459 4.579 4.120 -0.000 0.000 0.280 132 V C 0.009 176.106 176.094 0.005 0.000 1.021 132 V CA -0.495 61.740 62.300 -0.108 0.000 0.847 132 V CB 1.397 33.157 31.823 -0.105 0.000 0.990 132 V HN 0.711 nan 8.190 nan 0.000 0.444 133 V N 3.408 123.405 119.914 0.137 0.000 2.973 133 V HA 0.509 4.629 4.120 -0.000 0.000 0.314 133 V C 0.004 176.300 176.094 0.338 0.000 1.066 133 V CA -0.521 61.878 62.300 0.165 0.000 1.021 133 V CB 1.885 33.771 31.823 0.104 0.000 1.076 133 V HN 0.934 nan 8.190 nan 0.000 0.462 134 c N 2.775 121.476 118.600 0.169 0.000 3.102 134 c HA 0.490 5.060 4.570 -0.000 0.000 0.363 134 c C -0.748 173.351 174.090 0.015 0.000 1.048 134 c CA -0.881 55.546 56.329 0.164 0.000 1.330 134 c CB -0.767 41.783 42.510 0.066 0.000 1.771 134 c HN 0.683 nan 8.230 nan 0.000 0.526 135 F N 5.253 125.317 119.950 0.191 0.000 2.445 135 F HA 0.538 5.065 4.527 -0.000 0.000 0.359 135 F C 0.229 176.091 175.800 0.103 0.000 1.101 135 F CA -0.335 57.755 58.000 0.150 0.000 1.177 135 F CB 0.842 39.967 39.000 0.208 0.000 1.110 135 F HN 0.257 nan 8.300 nan 0.000 0.522 136 L N 5.087 126.454 121.223 0.240 0.000 2.295 136 L HA 0.368 4.708 4.340 -0.000 0.000 0.281 136 L C -0.513 176.581 176.870 0.373 0.000 1.018 136 L CA -0.320 54.662 54.840 0.237 0.000 0.841 136 L CB 0.454 42.589 42.059 0.126 0.000 1.218 136 L HN 0.460 nan 8.230 nan 0.000 0.424 137 N N 2.821 121.703 118.700 0.304 0.000 2.372 137 N HA 0.350 5.090 4.740 -0.000 0.000 0.291 137 N C -0.446 175.183 175.510 0.199 0.000 1.024 137 N CA -0.687 52.506 53.050 0.238 0.000 0.873 137 N CB 1.369 39.956 38.487 0.165 0.000 1.206 137 N HN 0.477 nan 8.380 nan 0.000 0.486 138 N N 0.149 118.906 118.700 0.095 0.000 2.753 138 N HA -0.198 4.542 4.740 -0.000 0.000 0.252 138 N C -1.139 174.440 175.510 0.114 0.000 1.071 138 N CA 0.484 53.556 53.050 0.037 0.000 0.690 138 N CB -1.588 36.925 38.487 0.043 0.000 0.906 138 N HN 0.479 nan 8.380 nan 0.000 0.552 139 F N -1.604 118.433 119.950 0.144 0.000 2.613 139 F HA 0.887 5.414 4.527 -0.000 0.000 0.342 139 F C -0.262 175.737 175.800 0.331 0.000 1.066 139 F CA -1.457 56.598 58.000 0.091 0.000 1.002 139 F CB 1.163 40.098 39.000 -0.108 0.000 1.319 139 F HN 0.026 nan 8.300 nan 0.000 0.495 140 Y N 0.495 121.072 120.300 0.460 0.000 2.393 140 Y HA 0.440 4.990 4.550 -0.000 0.000 0.320 140 Y C -3.136 173.102 175.900 0.563 0.000 1.241 140 Y CA -2.090 56.284 58.100 0.457 0.000 1.122 140 Y CB 1.799 40.424 38.460 0.274 0.000 1.322 140 Y HN 0.419 nan 8.280 nan 0.000 0.441 141 P HA 0.163 nan 4.420 nan 0.000 0.282 141 P C -0.140 177.076 177.300 -0.141 0.000 1.286 141 P CA 0.054 62.667 63.100 -0.810 0.000 0.777 141 P CB 0.665 31.981 31.700 -0.640 0.000 1.184 142 K N -0.935 119.185 120.400 -0.466 0.000 2.365 142 K HA -0.007 4.313 4.320 -0.000 0.000 0.199 142 K C -0.489 176.122 176.600 0.019 0.000 1.045 142 K CA 1.008 56.986 56.287 -0.516 0.000 0.962 142 K CB -0.662 31.229 32.500 -1.015 0.000 0.759 142 K HN 0.270 nan 8.250 nan 0.000 0.469 143 D N 1.783 122.131 120.400 -0.087 0.000 2.351 143 D HA 0.309 4.949 4.640 -0.000 0.000 0.251 143 D C -0.350 175.899 176.300 -0.085 0.000 1.137 143 D CA -0.135 53.809 54.000 -0.093 0.000 0.879 143 D CB 0.817 41.513 40.800 -0.174 0.000 1.181 143 D HN 0.244 nan 8.370 nan 0.000 0.448 144 I N -0.779 119.777 120.570 -0.024 0.000 3.181 144 I HA 0.512 4.682 4.170 -0.000 0.000 0.311 144 I C -1.296 174.820 176.117 -0.002 0.000 1.287 144 I CA -1.115 60.142 61.300 -0.073 0.000 0.958 144 I CB 1.482 39.342 38.000 -0.234 0.000 1.294 144 I HN -0.043 nan 8.210 nan 0.000 0.467 145 N N 1.265 119.946 118.700 -0.032 0.000 2.576 145 N HA 0.496 5.236 4.740 -0.000 0.000 0.269 145 N C -1.295 174.190 175.510 -0.041 0.000 1.058 145 N CA -0.318 52.728 53.050 -0.007 0.000 0.860 145 N CB 2.082 40.557 38.487 -0.019 0.000 1.249 145 N HN 0.670 nan 8.380 nan 0.000 0.525 146 V N 2.010 121.905 119.914 -0.031 0.000 2.546 146 V HA 0.479 4.599 4.120 -0.000 0.000 0.284 146 V C -0.224 175.804 176.094 -0.110 0.000 1.050 146 V CA -0.102 62.125 62.300 -0.122 0.000 0.981 146 V CB 0.901 32.637 31.823 -0.145 0.000 0.990 146 V HN 0.532 nan 8.190 nan 0.000 0.474 147 K N 5.837 126.114 120.400 -0.206 0.000 2.482 147 K HA 0.380 4.700 4.320 -0.000 0.000 0.251 147 K C -1.926 174.558 176.600 -0.193 0.000 0.936 147 K CA -0.660 55.561 56.287 -0.110 0.000 0.791 147 K CB 1.446 33.915 32.500 -0.053 0.000 1.213 147 K HN 0.737 nan 8.250 nan 0.000 0.428 148 W N 3.504 124.820 121.300 0.026 0.000 2.433 148 W HA 0.411 5.071 4.660 -0.000 0.000 0.315 148 W C -0.165 176.373 176.519 0.032 0.000 1.087 148 W CA -0.637 56.734 57.345 0.044 0.000 1.205 148 W CB 1.533 31.026 29.460 0.055 0.000 1.288 148 W HN 0.224 nan 8.180 nan 0.000 0.504 149 K N 4.643 125.211 120.400 0.281 0.000 2.572 149 K HA 0.364 4.684 4.320 -0.000 0.000 0.244 149 K C -0.649 176.010 176.600 0.098 0.000 0.965 149 K CA -0.633 55.734 56.287 0.133 0.000 0.943 149 K CB 1.150 33.676 32.500 0.043 0.000 1.154 149 K HN 0.398 nan 8.250 nan 0.000 0.447 150 I N 4.232 124.822 120.570 0.033 0.000 2.372 150 I HA -0.047 4.123 4.170 -0.000 0.000 0.298 150 I C -0.360 175.571 176.117 -0.310 0.000 1.137 150 I CA 0.257 61.435 61.300 -0.203 0.000 1.314 150 I CB -0.072 37.779 38.000 -0.248 0.000 1.444 150 I HN 0.666 nan 8.210 nan 0.000 0.541 151 D N 5.603 125.786 120.400 -0.361 0.000 2.716 151 D HA -0.179 4.461 4.640 -0.000 0.000 0.239 151 D C 1.112 177.329 176.300 -0.138 0.000 1.125 151 D CA 1.341 55.191 54.000 -0.250 0.000 0.681 151 D CB -1.096 39.572 40.800 -0.220 0.000 1.070 151 D HN 1.042 nan 8.370 nan 0.000 0.432 152 G N -1.282 107.456 108.800 -0.103 0.000 2.396 152 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.242 152 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.242 152 G C 0.500 175.376 174.900 -0.040 0.000 1.069 152 G CA 0.474 45.539 45.100 -0.060 0.000 0.633 152 G HN 0.690 nan 8.290 nan 0.000 0.517 153 S N 1.704 117.372 115.700 -0.053 0.000 2.481 153 S HA 0.457 4.927 4.470 -0.000 0.000 0.276 153 S C 0.394 174.991 174.600 -0.005 0.000 1.247 153 S CA 0.001 58.181 58.200 -0.032 0.000 1.053 153 S CB 1.714 64.885 63.200 -0.048 0.000 0.925 153 S HN 0.630 nan 8.310 nan 0.000 0.491 154 E N 2.110 122.320 120.200 0.017 0.000 2.447 154 E HA 0.115 4.465 4.350 -0.000 0.000 0.259 154 E C 0.174 176.812 176.600 0.064 0.000 1.196 154 E CA 0.037 56.468 56.400 0.052 0.000 0.995 154 E CB 0.510 30.237 29.700 0.045 0.000 0.974 154 E HN 0.552 nan 8.360 nan 0.000 0.465 155 R N 1.090 121.656 120.500 0.110 0.000 2.584 155 R HA 0.132 4.472 4.340 -0.000 0.000 0.276 155 R C -0.518 175.851 176.300 0.115 0.000 1.046 155 R CA -0.249 55.908 56.100 0.095 0.000 0.906 155 R CB 1.014 31.369 30.300 0.091 0.000 1.215 155 R HN 0.642 nan 8.270 nan 0.000 0.449 156 Q N 1.186 121.031 119.800 0.076 0.000 2.140 156 Q HA 0.268 4.608 4.340 -0.000 0.000 0.227 156 Q C -0.664 175.369 176.000 0.055 0.000 0.798 156 Q CA -0.268 55.583 55.803 0.080 0.000 0.987 156 Q CB 1.122 29.900 28.738 0.066 0.000 1.161 156 Q HN 0.386 nan 8.270 nan 0.000 0.480 157 N N -0.126 118.593 118.700 0.031 0.000 2.321 157 N HA 0.424 5.164 4.740 -0.000 0.000 0.299 157 N C 0.198 175.697 175.510 -0.018 0.000 1.048 157 N CA 0.480 53.538 53.050 0.013 0.000 0.836 157 N CB 1.808 40.304 38.487 0.014 0.000 1.269 157 N HN 0.221 nan 8.380 nan 0.000 0.486 158 G N -0.284 108.500 108.800 -0.026 0.000 2.144 158 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 158 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 158 G C -0.490 174.351 174.900 -0.098 0.000 0.988 158 G CA -0.039 45.025 45.100 -0.059 0.000 0.659 158 G HN 0.443 nan 8.290 nan 0.000 0.522 159 V N 1.199 121.074 119.914 -0.064 0.000 2.547 159 V HA 0.781 4.901 4.120 -0.000 0.000 0.299 159 V C 0.520 176.606 176.094 -0.012 0.000 1.040 159 V CA -0.716 61.545 62.300 -0.065 0.000 0.913 159 V CB 1.919 33.754 31.823 0.021 0.000 0.992 159 V HN 0.286 nan 8.190 nan 0.000 0.449 160 L N 3.946 125.154 121.223 -0.025 0.000 2.386 160 L HA 0.639 4.979 4.340 -0.000 0.000 0.271 160 L C -0.776 176.059 176.870 -0.059 0.000 0.993 160 L CA -0.605 54.222 54.840 -0.023 0.000 0.819 160 L CB 2.230 44.266 42.059 -0.039 0.000 1.294 160 L HN 0.582 nan 8.230 nan 0.000 0.414 161 N N 0.940 119.582 118.700 -0.096 0.000 2.272 161 N HA 0.596 5.336 4.740 -0.000 0.000 0.305 161 N C -1.272 174.026 175.510 -0.353 0.000 1.103 161 N CA -0.527 52.322 53.050 -0.335 0.000 0.791 161 N CB 2.333 40.502 38.487 -0.530 0.000 1.356 161 N HN 0.430 nan 8.380 nan 0.000 0.486 162 S N 0.746 116.141 115.700 -0.510 0.000 2.614 162 S HA 0.530 5.000 4.470 -0.000 0.000 0.275 162 S C -1.740 172.724 174.600 -0.227 0.000 1.161 162 S CA -0.735 57.345 58.200 -0.200 0.000 0.969 162 S CB 0.482 63.644 63.200 -0.062 0.000 1.059 162 S HN 0.398 nan 8.310 nan 0.000 0.482 163 W N 3.341 124.701 121.300 0.101 0.000 2.551 163 W HA 0.385 5.045 4.660 -0.000 0.000 0.330 163 W C 0.462 177.053 176.519 0.119 0.000 1.063 163 W CA -0.770 56.656 57.345 0.136 0.000 1.222 163 W CB 1.772 31.325 29.460 0.155 0.000 1.349 163 W HN 0.728 nan 8.180 nan 0.000 0.536 164 T N -0.950 113.795 114.554 0.319 0.000 2.922 164 T HA 0.196 4.546 4.350 -0.000 0.000 0.285 164 T C 0.080 174.905 174.700 0.208 0.000 1.005 164 T CA -0.777 61.443 62.100 0.201 0.000 1.061 164 T CB 1.680 70.619 68.868 0.118 0.000 1.007 164 T HN 0.170 nan 8.240 nan 0.000 0.502 165 D N 0.905 121.378 120.400 0.122 0.000 2.369 165 D HA 0.046 4.686 4.640 -0.000 0.000 0.241 165 D C 0.425 176.671 176.300 -0.091 0.000 1.271 165 D CA -0.168 53.877 54.000 0.076 0.000 0.942 165 D CB 0.365 41.193 40.800 0.045 0.000 1.129 165 D HN 0.688 nan 8.370 nan 0.000 0.476 166 Q N 0.964 120.620 119.800 -0.241 0.000 2.244 166 Q HA -0.048 4.292 4.340 -0.000 0.000 0.278 166 Q C -0.507 175.294 176.000 -0.332 0.000 1.093 166 Q CA -0.281 55.167 55.803 -0.592 0.000 0.916 166 Q CB 0.393 28.799 28.738 -0.553 0.000 1.159 166 Q HN 0.202 nan 8.270 nan 0.000 0.384 167 D N 1.885 122.095 120.400 -0.316 0.000 2.533 167 D HA -0.087 4.553 4.640 -0.000 0.000 0.236 167 D C 0.709 176.905 176.300 -0.174 0.000 1.137 167 D CA 0.478 54.366 54.000 -0.186 0.000 0.867 167 D CB 0.939 41.646 40.800 -0.155 0.000 1.170 167 D HN 0.625 nan 8.370 nan 0.000 0.474 168 S N 3.338 118.964 115.700 -0.124 0.000 2.515 168 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 168 S C 1.595 176.133 174.600 -0.104 0.000 0.987 168 S CA 0.552 58.684 58.200 -0.113 0.000 0.936 168 S CB 0.100 63.253 63.200 -0.078 0.000 0.766 168 S HN 0.580 nan 8.310 nan 0.000 0.528 169 K N 2.279 122.621 120.400 -0.097 0.000 1.974 169 K HA -0.125 4.195 4.320 -0.000 0.000 0.211 169 K C 0.820 177.362 176.600 -0.097 0.000 1.039 169 K CA 1.903 58.141 56.287 -0.082 0.000 0.947 169 K CB -0.214 32.245 32.500 -0.068 0.000 0.735 169 K HN 0.520 nan 8.250 nan 0.000 0.441 170 D N -1.384 118.950 120.400 -0.110 0.000 2.469 170 D HA 0.135 4.774 4.640 -0.000 0.000 0.215 170 D C -0.323 175.881 176.300 -0.159 0.000 1.154 170 D CA -0.069 53.863 54.000 -0.114 0.000 0.832 170 D CB 0.887 41.637 40.800 -0.083 0.000 1.008 170 D HN 0.174 nan 8.370 nan 0.000 0.506 171 S N -0.801 114.779 115.700 -0.201 0.000 3.476 171 S HA -0.193 4.277 4.470 -0.000 0.000 0.309 171 S C 0.588 175.019 174.600 -0.282 0.000 1.222 171 S CA 1.113 59.153 58.200 -0.268 0.000 0.922 171 S CB -2.505 60.531 63.200 -0.273 0.000 1.023 171 S HN 0.846 nan 8.310 nan 0.000 0.591 172 T N -1.060 113.355 114.554 -0.233 0.000 2.912 172 T HA 0.739 5.089 4.350 -0.000 0.000 0.280 172 T C -0.306 174.193 174.700 -0.336 0.000 0.989 172 T CA -0.544 61.468 62.100 -0.148 0.000 0.995 172 T CB 1.000 69.826 68.868 -0.070 0.000 1.077 172 T HN 0.158 nan 8.240 nan 0.000 0.531 173 Y N -0.399 119.708 120.300 -0.322 0.000 2.587 173 Y HA 0.703 5.253 4.550 -0.000 0.000 0.337 173 Y C 0.632 176.162 175.900 -0.617 0.000 1.065 173 Y CA -0.922 56.927 58.100 -0.417 0.000 1.126 173 Y CB 2.369 40.558 38.460 -0.451 0.000 1.279 173 Y HN 0.839 nan 8.280 nan 0.000 0.489 174 S N 1.662 117.323 115.700 -0.066 0.000 2.661 174 S HA 0.742 5.212 4.470 -0.000 0.000 0.285 174 S C -1.434 173.338 174.600 0.287 0.000 1.138 174 S CA -0.980 57.293 58.200 0.121 0.000 0.855 174 S CB 2.258 65.541 63.200 0.139 0.000 1.136 174 S HN 0.640 nan 8.310 nan 0.000 0.484 175 M N 1.844 121.612 119.600 0.280 0.000 2.371 175 M HA 0.543 5.023 4.480 -0.000 0.000 0.287 175 M C -1.317 174.911 176.300 -0.120 0.000 1.149 175 M CA -0.222 55.076 55.300 -0.003 0.000 0.929 175 M CB 1.993 34.580 32.600 -0.022 0.000 1.683 175 M HN 0.657 nan 8.290 nan 0.000 0.470 176 S N 1.940 117.469 115.700 -0.286 0.000 2.651 176 S HA 0.782 5.252 4.470 -0.000 0.000 0.291 176 S C -1.042 173.354 174.600 -0.339 0.000 1.141 176 S CA -0.356 57.618 58.200 -0.377 0.000 1.027 176 S CB 1.657 64.652 63.200 -0.341 0.000 1.043 176 S HN 0.733 nan 8.310 nan 0.000 0.530 177 S N 2.196 117.744 115.700 -0.253 0.000 2.446 177 S HA 0.378 4.848 4.470 -0.000 0.000 0.230 177 S C -1.371 173.274 174.600 0.074 0.000 1.051 177 S CA -0.517 57.657 58.200 -0.044 0.000 1.113 177 S CB 0.510 63.754 63.200 0.074 0.000 1.184 177 S HN 0.737 nan 8.310 nan 0.000 0.435 178 T N 4.844 119.380 114.554 -0.031 0.000 2.753 178 T HA 0.400 4.750 4.350 -0.000 0.000 0.297 178 T C -0.500 174.099 174.700 -0.168 0.000 0.981 178 T CA -0.354 61.696 62.100 -0.083 0.000 0.956 178 T CB 0.749 69.554 68.868 -0.105 0.000 0.936 178 T HN 0.483 nan 8.240 nan 0.000 0.463 179 L N 4.894 125.901 121.223 -0.360 0.000 2.255 179 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 179 L C -0.091 176.571 176.870 -0.346 0.000 1.046 179 L CA 0.194 54.720 54.840 -0.523 0.000 0.816 179 L CB 0.257 41.631 42.059 -1.141 0.000 1.197 179 L HN 0.532 nan 8.230 nan 0.000 0.427 180 T N 6.428 120.847 114.554 -0.226 0.000 2.859 180 T HA 0.838 5.188 4.350 -0.000 0.000 0.281 180 T C -0.756 173.872 174.700 -0.120 0.000 1.005 180 T CA -0.357 61.646 62.100 -0.161 0.000 1.025 180 T CB 1.451 70.250 68.868 -0.115 0.000 0.977 180 T HN 0.567 nan 8.240 nan 0.000 0.458 181 L N -0.954 120.213 121.223 -0.094 0.000 2.999 181 L HA 0.688 5.028 4.340 -0.000 0.000 0.274 181 L C -0.015 176.844 176.870 -0.019 0.000 1.044 181 L CA -1.265 53.551 54.840 -0.039 0.000 0.943 181 L CB 0.219 42.275 42.059 -0.006 0.000 1.522 181 L HN 0.627 nan 8.230 nan 0.000 0.400 182 T N -2.429 112.134 114.554 0.014 0.000 2.930 182 T HA 0.214 4.564 4.350 -0.000 0.000 0.306 182 T C 0.914 175.647 174.700 0.056 0.000 1.045 182 T CA 0.257 62.370 62.100 0.022 0.000 1.134 182 T CB 0.805 69.691 68.868 0.028 0.000 0.961 182 T HN 1.009 nan 8.240 nan 0.000 0.545 183 K N 1.189 121.612 120.400 0.038 0.000 2.113 183 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 183 K C 1.661 178.339 176.600 0.130 0.000 1.047 183 K CA 2.125 58.456 56.287 0.073 0.000 0.928 183 K CB -0.349 32.174 32.500 0.038 0.000 0.716 183 K HN 0.810 nan 8.250 nan 0.000 0.446 184 D N 0.846 121.297 120.400 0.085 0.000 2.087 184 D HA -0.234 4.406 4.640 -0.000 0.000 0.192 184 D C 1.807 178.162 176.300 0.091 0.000 0.993 184 D CA 1.736 55.780 54.000 0.073 0.000 0.828 184 D CB -0.181 40.647 40.800 0.046 0.000 0.968 184 D HN 0.413 nan 8.370 nan 0.000 0.448 185 E N -1.816 118.448 120.200 0.107 0.000 2.265 185 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 185 E C 1.928 178.658 176.600 0.217 0.000 0.996 185 E CA 0.556 57.037 56.400 0.134 0.000 0.832 185 E CB -0.273 29.509 29.700 0.135 0.000 0.756 185 E HN 0.469 nan 8.360 nan 0.000 0.491 186 Y N 1.546 121.906 120.300 0.100 0.000 2.153 186 Y HA -0.078 4.472 4.550 -0.000 0.000 0.289 186 Y C 1.461 177.465 175.900 0.173 0.000 1.127 186 Y CA 1.802 59.984 58.100 0.137 0.000 1.131 186 Y CB 0.030 38.520 38.460 0.049 0.000 0.995 186 Y HN -0.007 nan 8.280 nan 0.000 0.505 187 E N 0.172 120.433 120.200 0.102 0.000 2.533 187 E HA -0.111 4.239 4.350 -0.000 0.000 0.201 187 E C 1.764 178.315 176.600 -0.081 0.000 1.097 187 E CA -0.074 56.323 56.400 -0.006 0.000 0.887 187 E CB 0.043 29.793 29.700 0.082 0.000 0.855 187 E HN 0.397 nan 8.360 nan 0.000 0.540 188 R N 0.202 120.626 120.500 -0.127 0.000 2.127 188 R HA 0.070 4.410 4.340 -0.000 0.000 0.217 188 R C 0.693 176.675 176.300 -0.530 0.000 1.074 188 R CA 0.781 56.677 56.100 -0.339 0.000 0.991 188 R CB 0.148 30.174 30.300 -0.458 0.000 0.895 188 R HN 0.312 nan 8.270 nan 0.000 0.450 189 H N -0.496 118.519 119.070 -0.091 0.000 2.731 189 H HA 0.258 4.814 4.556 -0.000 0.000 0.368 189 H C 0.178 175.364 175.328 -0.237 0.000 1.168 189 H CA -0.732 55.206 56.048 -0.184 0.000 1.181 189 H CB 1.714 31.309 29.762 -0.279 0.000 1.743 189 H HN -0.128 nan 8.280 nan 0.000 0.547 190 N N 0.285 118.888 118.700 -0.162 0.000 2.255 190 N HA -0.066 4.674 4.740 -0.000 0.000 0.192 190 N C 0.378 175.733 175.510 -0.259 0.000 1.049 190 N CA 0.591 53.546 53.050 -0.159 0.000 0.886 190 N CB 0.124 38.538 38.487 -0.123 0.000 1.064 190 N HN 0.305 nan 8.380 nan 0.000 0.457 191 S N -1.118 114.345 115.700 -0.394 0.000 2.549 191 S HA 0.541 5.011 4.470 -0.000 0.000 0.297 191 S C -1.689 172.500 174.600 -0.685 0.000 1.115 191 S CA -0.524 57.413 58.200 -0.438 0.000 1.059 191 S CB 0.193 63.236 63.200 -0.262 0.000 1.046 191 S HN 0.207 nan 8.310 nan 0.000 0.506 192 Y N 1.373 121.348 120.300 -0.541 0.000 2.346 192 Y HA 0.347 4.896 4.550 -0.000 0.000 0.332 192 Y C 0.561 176.398 175.900 -0.105 0.000 0.985 192 Y CA -0.723 57.204 58.100 -0.289 0.000 1.112 192 Y CB 1.985 40.306 38.460 -0.231 0.000 1.170 192 Y HN 0.485 nan 8.280 nan 0.000 0.447 193 T N 1.802 116.439 114.554 0.138 0.000 2.922 193 T HA 0.311 4.661 4.350 -0.000 0.000 0.285 193 T C -0.848 173.890 174.700 0.064 0.000 1.005 193 T CA -0.445 61.703 62.100 0.080 0.000 1.061 193 T CB 1.164 70.037 68.868 0.007 0.000 1.007 193 T HN 0.756 nan 8.240 nan 0.000 0.502 194 c N 3.683 122.224 118.600 -0.098 0.000 3.164 194 c HA 0.414 4.984 4.570 -0.000 0.000 0.250 194 c C 0.028 173.929 174.090 -0.314 0.000 1.151 194 c CA -0.603 55.483 56.329 -0.406 0.000 1.449 194 c CB -1.563 40.700 42.510 -0.412 0.000 1.825 194 c HN 0.920 nan 8.230 nan 0.000 0.478 195 E N 2.164 122.197 120.200 -0.278 0.000 2.318 195 E HA 0.708 5.058 4.350 -0.000 0.000 0.265 195 E C -0.139 176.341 176.600 -0.200 0.000 1.069 195 E CA -0.213 56.077 56.400 -0.182 0.000 0.893 195 E CB 1.552 31.181 29.700 -0.118 0.000 1.076 195 E HN 0.800 nan 8.360 nan 0.000 0.414 196 A N 1.543 124.278 122.820 -0.140 0.000 2.513 196 A HA 0.455 4.775 4.320 -0.000 0.000 0.296 196 A C -0.904 176.628 177.584 -0.087 0.000 1.052 196 A CA -0.704 51.254 52.037 -0.132 0.000 0.714 196 A CB 1.776 20.682 19.000 -0.157 0.000 1.279 196 A HN 0.430 nan 8.150 nan 0.000 0.397 197 T N 1.655 116.166 114.554 -0.071 0.000 2.823 197 T HA 0.695 5.044 4.350 -0.000 0.000 0.279 197 T C -0.727 173.962 174.700 -0.019 0.000 0.998 197 T CA 0.049 62.124 62.100 -0.041 0.000 0.994 197 T CB 0.853 69.694 68.868 -0.045 0.000 0.960 197 T HN 0.786 nan 8.240 nan 0.000 0.448 198 H N 0.604 119.609 119.070 -0.108 0.000 2.985 198 H HA 0.388 4.944 4.556 -0.000 0.000 0.360 198 H C 0.778 176.069 175.328 -0.062 0.000 1.221 198 H CA -0.905 55.077 56.048 -0.111 0.000 1.121 198 H CB 1.450 31.131 29.762 -0.134 0.000 1.854 198 H HN 0.529 nan 8.280 nan 0.000 0.551 199 K N -0.064 120.137 120.400 -0.333 0.000 2.504 199 K HA -0.041 4.279 4.320 -0.000 0.000 0.195 199 K C 0.675 177.311 176.600 0.061 0.000 1.036 199 K CA 1.560 57.770 56.287 -0.128 0.000 0.984 199 K CB 0.122 32.502 32.500 -0.201 0.000 0.788 199 K HN 0.564 nan 8.250 nan 0.000 0.488 200 T N -2.705 112.008 114.554 0.266 0.000 3.035 200 T HA 0.019 4.369 4.350 -0.000 0.000 0.259 200 T C 0.892 175.656 174.700 0.108 0.000 1.078 200 T CA 0.005 62.231 62.100 0.211 0.000 1.132 200 T CB 0.223 69.236 68.868 0.241 0.000 0.900 200 T HN 0.100 nan 8.240 nan 0.000 0.480 201 S N 0.236 115.992 115.700 0.093 0.000 2.552 201 S HA 0.417 4.887 4.470 -0.000 0.000 0.314 201 S C 0.953 175.569 174.600 0.027 0.000 1.099 201 S CA -0.635 57.593 58.200 0.045 0.000 1.070 201 S CB 1.390 64.608 63.200 0.029 0.000 0.998 201 S HN 0.263 nan 8.310 nan 0.000 0.474 202 T N 2.764 117.328 114.554 0.015 0.000 2.803 202 T HA -0.045 4.305 4.350 -0.000 0.000 0.269 202 T C 0.996 175.695 174.700 -0.002 0.000 1.052 202 T CA 1.413 63.515 62.100 0.004 0.000 1.136 202 T CB -0.206 68.664 68.868 0.003 0.000 0.864 202 T HN 0.759 nan 8.240 nan 0.000 0.467 203 S N 1.377 117.076 115.700 -0.002 0.000 2.608 203 S HA 0.548 5.018 4.470 -0.000 0.000 0.291 203 S C -3.171 171.421 174.600 -0.013 0.000 1.146 203 S CA -1.857 56.337 58.200 -0.009 0.000 1.043 203 S CB 1.520 64.715 63.200 -0.009 0.000 1.037 203 S HN -0.099 nan 8.310 nan 0.000 0.520 204 P HA 0.325 nan 4.420 nan 0.000 0.276 204 P C -0.540 176.736 177.300 -0.040 0.000 1.243 204 P CA -0.293 62.786 63.100 -0.036 0.000 0.768 204 P CB 0.163 31.837 31.700 -0.043 0.000 0.856 205 I N 2.710 123.252 120.570 -0.047 0.000 2.696 205 I HA 0.174 4.344 4.170 -0.000 0.000 0.284 205 I C 0.378 176.458 176.117 -0.063 0.000 1.129 205 I CA 0.012 61.284 61.300 -0.048 0.000 1.410 205 I CB 0.519 38.489 38.000 -0.051 0.000 1.399 205 I HN 0.054 nan 8.210 nan 0.000 0.579 206 V N 5.360 125.243 119.914 -0.051 0.000 3.007 206 V HA 0.522 4.642 4.120 -0.000 0.000 0.311 206 V C -0.516 175.556 176.094 -0.037 0.000 1.120 206 V CA -0.901 61.367 62.300 -0.054 0.000 0.980 206 V CB 2.408 34.207 31.823 -0.039 0.000 1.033 206 V HN 0.579 nan 8.190 nan 0.000 0.429 207 K N 2.048 122.431 120.400 -0.029 0.000 2.716 207 K HA 0.552 4.872 4.320 -0.000 0.000 0.249 207 K C -0.950 175.707 176.600 0.095 0.000 1.004 207 K CA -0.205 56.090 56.287 0.014 0.000 0.968 207 K CB 2.000 34.491 32.500 -0.015 0.000 1.214 207 K HN 0.688 nan 8.250 nan 0.000 0.476 208 S N 1.696 117.461 115.700 0.108 0.000 2.758 208 S HA 0.851 5.321 4.470 -0.000 0.000 0.292 208 S C -0.568 174.204 174.600 0.285 0.000 1.131 208 S CA -0.608 57.677 58.200 0.141 0.000 0.997 208 S CB 0.735 63.950 63.200 0.025 0.000 1.111 208 S HN 0.492 nan 8.310 nan 0.000 0.552 209 F N -1.049 118.967 119.950 0.111 0.000 2.769 209 F HA 0.585 5.112 4.527 -0.000 0.000 0.313 209 F C -1.802 174.080 175.800 0.136 0.000 1.146 209 F CA -1.196 56.871 58.000 0.112 0.000 0.934 209 F CB 0.645 39.721 39.000 0.127 0.000 1.283 209 F HN 0.279 nan 8.300 nan 0.000 0.443 210 N N 1.516 120.367 118.700 0.253 0.000 2.399 210 N HA 0.349 5.089 4.740 -0.000 0.000 0.295 210 N C -1.113 174.584 175.510 0.311 0.000 1.048 210 N CA -0.772 52.363 53.050 0.141 0.000 0.886 210 N CB 2.055 40.597 38.487 0.092 0.000 1.185 210 N HN 0.762 nan 8.380 nan 0.000 0.487 211 R N 1.865 122.501 120.500 0.228 0.000 2.458 211 R HA -0.019 4.320 4.340 -0.000 0.000 0.303 211 R C -0.438 175.995 176.300 0.222 0.000 1.013 211 R CA 0.055 56.332 56.100 0.295 0.000 1.026 211 R CB -0.227 30.136 30.300 0.106 0.000 0.948 211 R HN 0.509 nan 8.270 nan 0.000 0.417 212 N N 2.344 121.199 118.700 0.258 0.000 2.725 212 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 212 N C 0.245 175.831 175.510 0.127 0.000 1.031 212 N CA 1.409 54.563 53.050 0.174 0.000 0.720 212 N CB -0.850 37.727 38.487 0.150 0.000 0.930 212 N HN 0.804 nan 8.380 nan 0.000 0.543 213 E N -0.741 119.540 120.200 0.135 0.000 2.051 213 E HA -0.034 4.316 4.350 -0.000 0.000 0.189 213 E C 0.576 177.222 176.600 0.077 0.000 0.979 213 E CA 0.793 57.254 56.400 0.102 0.000 0.803 213 E CB 0.228 29.996 29.700 0.114 0.000 0.761 213 E HN 0.538 nan 8.360 nan 0.000 0.451 214 C N 0.000 119.346 119.300 0.077 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.053 59.018 0.058 0.000 1.963 214 C CB 0.000 27.773 27.740 0.054 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568