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 1btk_1_B DATA FIRST_RESID 2 DATA SEQUENCE AAVILESIFL KRSQQKKKTS PLNFKKCLFL LTVHKLSYYE YDFERGRRGS DATA SEQUENCE KKGSIDVEKI TCVETVVPEK NPPPERQIPR RGEESSEMEQ ISIIERFPYP DATA SEQUENCE FQVVYDEGPL YVFSPTEELR KRWIHQLKNV IRYNSDLVQK YHPCFWIDGQ DATA SEQUENCE YLCCSQTAKN AMGCQILXNX XXXXXXXE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.633 177.584 0.082 0.000 1.274 2 A CA 0.000 52.118 52.037 0.136 0.000 0.836 2 A CB 0.000 19.157 19.000 0.262 0.000 0.831 3 A N 0.217 123.067 122.820 0.050 0.000 2.279 3 A HA 0.672 4.995 4.320 0.004 0.000 0.303 3 A C -0.054 177.548 177.584 0.030 0.000 1.108 3 A CA -0.345 51.711 52.037 0.032 0.000 0.830 3 A CB 0.545 19.553 19.000 0.013 0.000 1.106 3 A HN 1.661 nan 8.150 nan 0.000 0.493 4 V N 3.292 123.223 119.914 0.029 0.000 2.405 4 V HA 0.046 4.168 4.120 0.004 0.000 0.264 4 V C 1.109 177.198 176.094 -0.008 0.000 1.048 4 V CA 0.335 62.654 62.300 0.032 0.000 0.966 4 V CB 0.184 32.036 31.823 0.047 0.000 1.015 4 V HN 0.808 nan 8.190 nan 0.000 0.477 5 I N 4.730 125.273 120.570 -0.045 0.000 2.406 5 I HA 0.047 4.220 4.170 0.004 0.000 0.249 5 I C 0.507 176.525 176.117 -0.165 0.000 1.122 5 I CA 1.277 62.514 61.300 -0.105 0.000 1.431 5 I CB 0.108 38.023 38.000 -0.143 0.000 1.087 5 I HN 0.389 nan 8.210 nan 0.000 0.424 6 L N -0.125 120.972 121.223 -0.210 0.000 2.465 6 L HA 0.478 4.820 4.340 0.004 0.000 0.257 6 L C -0.847 176.056 176.870 0.055 0.000 0.988 6 L CA -0.569 54.114 54.840 -0.260 0.000 0.827 6 L CB 2.806 44.285 42.059 -0.966 0.000 1.397 6 L HN -0.030 nan 8.230 nan 0.000 0.410 7 E N 1.459 121.803 120.200 0.241 0.000 2.287 7 E HA 0.662 5.014 4.350 0.004 0.000 0.274 7 E C -1.900 174.875 176.600 0.291 0.000 0.896 7 E CA -0.239 56.356 56.400 0.325 0.000 0.788 7 E CB 2.142 31.942 29.700 0.166 0.000 1.244 7 E HN 0.592 nan 8.360 nan 0.000 0.408 8 S N 3.169 118.988 115.700 0.199 0.000 2.596 8 S HA 0.514 4.987 4.470 0.004 0.000 0.270 8 S C -0.877 173.499 174.600 -0.372 0.000 1.155 8 S CA -0.673 57.395 58.200 -0.219 0.000 0.827 8 S CB 1.096 63.850 63.200 -0.744 0.000 1.130 8 S HN 0.520 nan 8.310 nan 0.000 0.467 9 I N 2.556 122.927 120.570 -0.331 0.000 2.321 9 I HA 0.480 4.652 4.170 0.004 0.000 0.291 9 I C -1.315 174.789 176.117 -0.022 0.000 0.998 9 I CA -0.130 61.096 61.300 -0.123 0.000 1.227 9 I CB 0.543 38.507 38.000 -0.060 0.000 1.368 9 I HN 0.388 nan 8.210 nan 0.000 0.466 10 F N 5.730 125.753 119.950 0.121 0.000 2.631 10 F HA 0.507 5.036 4.527 0.004 0.000 0.328 10 F C -0.394 175.230 175.800 -0.294 0.000 1.067 10 F CA -1.181 56.775 58.000 -0.074 0.000 0.969 10 F CB 1.332 40.107 39.000 -0.374 0.000 1.332 10 F HN 0.102 nan 8.300 nan 0.000 0.490 11 L N 2.503 123.570 121.223 -0.261 0.000 2.275 11 L HA 0.410 4.752 4.340 0.004 0.000 0.288 11 L C -0.326 176.594 176.870 0.085 0.000 1.046 11 L CA -0.250 54.417 54.840 -0.287 0.000 0.805 11 L CB 0.536 42.315 42.059 -0.467 0.000 1.193 11 L HN 0.502 nan 8.230 nan 0.000 0.426 12 K N 5.724 126.193 120.400 0.114 0.000 2.206 12 K HA 0.387 4.710 4.320 0.004 0.000 0.264 12 K C -0.554 176.068 176.600 0.037 0.000 0.967 12 K CA -0.762 55.600 56.287 0.124 0.000 0.844 12 K CB 1.051 33.626 32.500 0.125 0.000 1.099 12 K HN 0.669 nan 8.250 nan 0.000 0.441 13 R N 1.966 122.491 120.500 0.042 0.000 2.390 13 R HA 0.095 4.437 4.340 0.004 0.000 0.291 13 R C -0.002 176.204 176.300 -0.155 0.000 1.070 13 R CA -0.124 55.829 56.100 -0.245 0.000 1.014 13 R CB 0.820 31.022 30.300 -0.162 0.000 1.007 13 R HN 0.854 nan 8.270 nan 0.000 0.466 14 S N 2.474 118.030 115.700 -0.240 0.000 2.600 14 S HA 0.038 4.510 4.470 0.004 0.000 0.265 14 S C 0.663 175.223 174.600 -0.066 0.000 1.325 14 S CA -0.458 57.673 58.200 -0.115 0.000 1.002 14 S CB 1.477 64.606 63.200 -0.118 0.000 0.921 14 S HN 0.739 nan 8.310 nan 0.000 0.554 15 Q N 0.456 120.237 119.800 -0.033 0.000 2.387 15 Q HA 0.095 4.437 4.340 0.004 0.000 0.212 15 Q C 2.149 178.129 176.000 -0.034 0.000 0.925 15 Q CA 0.698 56.478 55.803 -0.038 0.000 0.901 15 Q CB -0.928 27.780 28.738 -0.049 0.000 1.020 15 Q HN 0.990 nan 8.270 nan 0.000 0.545 16 Q N 0.510 120.294 119.800 -0.025 0.000 1.984 16 Q HA -0.405 3.938 4.340 0.004 0.000 0.269 16 Q C 1.175 177.171 176.000 -0.006 0.000 2.610 16 Q CA 4.160 59.954 55.803 -0.014 0.000 0.582 16 Q CB -2.428 26.302 28.738 -0.014 0.000 1.004 16 Q HN 0.979 nan 8.270 nan 0.000 0.603 17 K N -2.366 118.043 120.400 0.015 0.000 3.139 17 K HA 0.562 4.884 4.320 0.004 0.000 0.251 17 K C 0.308 176.926 176.600 0.030 0.000 1.230 17 K CA 2.007 58.313 56.287 0.031 0.000 0.763 17 K CB -2.988 29.517 32.500 0.007 0.000 1.512 17 K HN 2.594 nan 8.250 nan 0.000 0.521 18 K N -0.013 120.407 120.400 0.035 0.000 2.345 18 K HA 0.921 5.244 4.320 0.004 0.000 0.255 18 K C 0.355 176.964 176.600 0.016 0.000 0.934 18 K CA 0.240 56.538 56.287 0.017 0.000 0.801 18 K CB 1.146 33.648 32.500 0.003 0.000 1.137 18 K HN 1.746 nan 8.250 nan 0.000 0.424 19 K N -0.552 119.851 120.400 0.005 0.000 2.399 19 K HA 0.816 5.138 4.320 0.004 0.000 0.247 19 K C 1.326 177.919 176.600 -0.011 0.000 1.036 19 K CA 0.663 56.947 56.287 -0.005 0.000 0.977 19 K CB -0.684 31.812 32.500 -0.006 0.000 1.272 19 K HN 2.424 nan 8.250 nan 0.000 0.501 20 T N -1.245 113.298 114.554 -0.018 0.000 4.252 20 T HA 0.303 4.656 4.350 0.004 0.000 0.331 20 T C 1.336 176.024 174.700 -0.020 0.000 0.771 20 T CA 2.105 64.194 62.100 -0.018 0.000 1.939 20 T CB -2.796 66.064 68.868 -0.013 0.000 1.907 20 T HN 2.620 nan 8.240 nan 0.000 0.892 21 S N -1.715 113.969 115.700 -0.026 0.000 3.425 21 S HA 0.207 4.679 4.470 0.004 0.000 0.377 21 S C -0.014 174.575 174.600 -0.017 0.000 0.989 21 S CA 1.521 59.703 58.200 -0.028 0.000 1.183 21 S CB -1.772 61.408 63.200 -0.033 0.000 0.908 21 S HN 2.387 nan 8.310 nan 0.000 0.472 22 P HA 0.644 nan 4.420 nan 0.000 0.235 22 P C 0.131 177.410 177.300 -0.036 0.000 1.765 22 P CA 0.161 63.252 63.100 -0.016 0.000 1.034 22 P CB -0.604 31.089 31.700 -0.012 0.000 1.984 23 L N 1.944 123.141 121.223 -0.042 0.000 2.276 23 L HA 0.391 4.734 4.340 0.004 0.000 0.286 23 L C 0.169 176.944 176.870 -0.158 0.000 1.061 23 L CA -0.474 54.281 54.840 -0.142 0.000 0.807 23 L CB 1.389 43.373 42.059 -0.124 0.000 1.177 23 L HN 0.335 nan 8.230 nan 0.000 0.429 24 N N 3.272 121.798 118.700 -0.290 0.000 2.370 24 N HA 0.533 5.276 4.740 0.004 0.000 0.303 24 N C -1.299 173.943 175.510 -0.447 0.000 1.103 24 N CA -0.327 52.611 53.050 -0.187 0.000 0.848 24 N CB 2.226 40.656 38.487 -0.095 0.000 1.235 24 N HN 0.220 nan 8.380 nan 0.000 0.496 25 F N 0.944 120.835 119.950 -0.098 0.000 2.539 25 F HA 0.425 4.954 4.527 0.004 0.000 0.328 25 F C 0.183 175.915 175.800 -0.113 0.000 1.148 25 F CA -0.664 57.252 58.000 -0.140 0.000 0.940 25 F CB 1.669 40.519 39.000 -0.251 0.000 1.194 25 F HN 0.027 nan 8.300 nan 0.000 0.438 26 K N 2.904 123.326 120.400 0.037 0.000 2.427 26 K HA 0.443 4.765 4.320 0.004 0.000 0.252 26 K C -0.912 175.681 176.600 -0.011 0.000 0.931 26 K CA -1.182 55.114 56.287 0.015 0.000 0.793 26 K CB 2.853 35.368 32.500 0.025 0.000 1.211 26 K HN 0.462 nan 8.250 nan 0.000 0.426 27 K N 1.606 121.983 120.400 -0.038 0.000 2.368 27 K HA 0.252 4.574 4.320 0.004 0.000 0.282 27 K C -0.614 176.032 176.600 0.077 0.000 1.035 27 K CA -0.245 56.007 56.287 -0.057 0.000 0.973 27 K CB 0.465 32.941 32.500 -0.041 0.000 0.957 27 K HN 0.524 nan 8.250 nan 0.000 0.474 28 C N 2.321 121.708 119.300 0.144 0.000 2.994 28 C HA 0.356 4.818 4.460 0.004 0.000 0.304 28 C C -0.778 174.338 174.990 0.210 0.000 1.273 28 C CA -1.168 57.947 59.018 0.162 0.000 1.537 28 C CB 1.365 29.124 27.740 0.032 0.000 2.001 28 C HN 0.676 nan 8.230 nan 0.000 0.471 29 L N 2.459 123.803 121.223 0.202 0.000 2.260 29 L HA 0.554 4.896 4.340 0.004 0.000 0.289 29 L C -1.377 175.642 176.870 0.249 0.000 1.057 29 L CA 0.329 55.300 54.840 0.218 0.000 0.811 29 L CB 0.073 42.305 42.059 0.288 0.000 1.184 29 L HN 0.634 nan 8.230 nan 0.000 0.429 30 F N 5.362 125.408 119.950 0.159 0.000 2.421 30 F HA 0.528 5.057 4.527 0.003 0.000 0.337 30 F C 0.171 176.245 175.800 0.457 0.000 1.105 30 F CA -0.443 57.729 58.000 0.286 0.000 1.049 30 F CB 1.606 40.636 39.000 0.050 0.000 1.139 30 F HN 0.279 nan 8.300 nan 0.000 0.479 31 L N 4.495 126.127 121.223 0.682 0.000 2.386 31 L HA 0.601 4.943 4.340 0.004 0.000 0.271 31 L C -1.415 175.768 176.870 0.521 0.000 0.993 31 L CA -1.102 54.067 54.840 0.548 0.000 0.819 31 L CB 2.247 44.558 42.059 0.419 0.000 1.294 31 L HN 0.412 nan 8.230 nan 0.000 0.414 32 L N 2.815 124.230 121.223 0.319 0.000 2.385 32 L HA 0.755 5.097 4.340 0.004 0.000 0.273 32 L C -0.152 176.758 176.870 0.066 0.000 0.990 32 L CA 0.220 55.165 54.840 0.175 0.000 0.821 32 L CB 2.077 44.106 42.059 -0.051 0.000 1.279 32 L HN 0.749 nan 8.230 nan 0.000 0.412 33 T N 0.461 115.064 114.554 0.081 0.000 2.831 33 T HA 0.412 4.765 4.350 0.004 0.000 0.287 33 T C 1.019 175.706 174.700 -0.021 0.000 1.070 33 T CA -0.060 62.064 62.100 0.040 0.000 1.010 33 T CB 1.019 69.953 68.868 0.110 0.000 1.264 33 T HN 0.771 nan 8.240 nan 0.000 0.532 34 V N -0.923 118.913 119.914 -0.130 0.000 3.078 34 V HA 0.048 4.170 4.120 0.004 0.000 0.265 34 V C 1.613 177.527 176.094 -0.300 0.000 1.122 34 V CA 1.498 63.652 62.300 -0.243 0.000 1.141 34 V CB -1.758 29.861 31.823 -0.341 0.000 0.735 34 V HN 0.965 nan 8.190 nan 0.000 0.498 35 H N 0.253 119.348 119.070 0.042 0.000 2.557 35 H HA 0.481 5.039 4.556 0.004 0.000 0.281 35 H C 0.497 175.853 175.328 0.045 0.000 0.990 35 H CA 0.318 56.390 56.048 0.041 0.000 1.278 35 H CB 0.439 30.223 29.762 0.036 0.000 1.451 35 H HN 0.412 nan 8.280 nan 0.000 0.516 36 K N 0.710 121.211 120.400 0.168 0.000 2.532 36 K HA 0.346 4.668 4.320 0.004 0.000 0.265 36 K C -1.934 174.761 176.600 0.160 0.000 0.948 36 K CA -1.025 55.341 56.287 0.132 0.000 0.842 36 K CB 3.044 35.611 32.500 0.112 0.000 1.392 36 K HN -0.129 nan 8.250 nan 0.000 0.436 37 L N 2.036 123.359 121.223 0.167 0.000 2.294 37 L HA 0.482 4.824 4.340 0.004 0.000 0.283 37 L C -0.924 176.094 176.870 0.247 0.000 1.015 37 L CA 0.240 55.254 54.840 0.290 0.000 0.831 37 L CB 1.052 43.303 42.059 0.320 0.000 1.217 37 L HN 0.733 nan 8.230 nan 0.000 0.420 38 S N 3.457 119.308 115.700 0.252 0.000 2.638 38 S HA 0.879 5.351 4.470 0.004 0.000 0.302 38 S C -1.019 173.553 174.600 -0.047 0.000 1.096 38 S CA -0.646 57.546 58.200 -0.014 0.000 0.953 38 S CB 1.672 64.779 63.200 -0.156 0.000 1.107 38 S HN 0.572 nan 8.310 nan 0.000 0.503 39 Y N -1.737 118.184 120.300 -0.632 0.000 2.534 39 Y HA 0.852 5.404 4.550 0.004 0.000 0.345 39 Y C -1.725 173.732 175.900 -0.739 0.000 1.031 39 Y CA -1.606 56.048 58.100 -0.742 0.000 1.022 39 Y CB 0.521 38.220 38.460 -1.267 0.000 1.292 39 Y HN 0.707 nan 8.280 nan 0.000 0.459 40 Y N -0.734 119.519 120.300 -0.079 0.000 2.638 40 Y HA 0.466 5.018 4.550 0.004 0.000 0.339 40 Y C -0.100 175.826 175.900 0.044 0.000 1.084 40 Y CA -1.819 56.266 58.100 -0.026 0.000 1.068 40 Y CB 1.509 39.975 38.460 0.009 0.000 1.294 40 Y HN 0.622 nan 8.280 nan 0.000 0.480 41 E N 0.278 120.613 120.200 0.225 0.000 2.392 41 E HA 0.082 4.435 4.350 0.004 0.000 0.259 41 E C -1.658 175.094 176.600 0.253 0.000 1.108 41 E CA -0.377 56.136 56.400 0.189 0.000 0.916 41 E CB 0.793 30.567 29.700 0.123 0.000 0.989 41 E HN 0.511 nan 8.360 nan 0.000 0.432 42 Y N 2.032 122.403 120.300 0.118 0.000 2.331 42 Y HA 0.102 4.654 4.550 0.003 0.000 0.338 42 Y C -0.590 175.387 175.900 0.129 0.000 0.976 42 Y CA -0.996 57.176 58.100 0.121 0.000 1.137 42 Y CB 0.974 39.522 38.460 0.145 0.000 1.172 42 Y HN 0.332 nan 8.280 nan 0.000 0.478 43 D N 6.384 126.529 120.400 -0.426 0.000 2.453 43 D HA -0.038 4.604 4.640 0.004 0.000 0.223 43 D C 0.788 176.800 176.300 -0.480 0.000 1.183 43 D CA 0.148 53.964 54.000 -0.307 0.000 0.933 43 D CB -0.192 40.477 40.800 -0.218 0.000 1.038 43 D HN 0.670 nan 8.370 nan 0.000 0.513 44 F N 3.589 123.331 119.950 -0.347 0.000 2.069 44 F HA -0.214 4.314 4.527 0.002 0.000 0.298 44 F C 1.900 177.636 175.800 -0.106 0.000 1.113 44 F CA 1.457 59.364 58.000 -0.157 0.000 1.214 44 F CB 0.307 39.350 39.000 0.072 0.000 0.978 44 F HN 0.284 nan 8.300 nan 0.000 0.474 45 E N 0.448 120.661 120.200 0.021 0.000 2.070 45 E HA -0.223 4.129 4.350 0.004 0.000 0.197 45 E C 2.264 178.764 176.600 -0.167 0.000 1.004 45 E CA 1.514 57.872 56.400 -0.070 0.000 0.805 45 E CB -0.543 29.178 29.700 0.035 0.000 0.744 45 E HN 0.502 nan 8.360 nan 0.000 0.451 46 R N -0.370 120.034 120.500 -0.160 0.000 2.313 46 R HA 0.086 4.428 4.340 0.004 0.000 0.199 46 R C 0.867 177.049 176.300 -0.197 0.000 0.958 46 R CA 0.520 56.528 56.100 -0.154 0.000 1.047 46 R CB 0.131 30.360 30.300 -0.118 0.000 0.955 46 R HN 0.215 nan 8.270 nan 0.000 0.481 47 G N 2.733 111.355 108.800 -0.296 0.000 2.323 47 G HA2 -0.336 3.626 3.960 0.004 0.000 0.292 47 G HA3 -0.336 3.626 3.960 0.004 0.000 0.292 47 G C -0.135 174.654 174.900 -0.185 0.000 1.040 47 G CA 0.992 45.940 45.100 -0.253 0.000 0.942 47 G HN 0.501 nan 8.290 nan 0.000 0.506 48 R N -2.068 118.234 120.500 -0.329 0.000 2.766 48 R HA 0.684 5.026 4.340 0.004 0.000 0.270 48 R C 0.138 176.299 176.300 -0.232 0.000 1.035 48 R CA -1.059 54.939 56.100 -0.170 0.000 0.911 48 R CB 0.826 31.058 30.300 -0.114 0.000 1.243 48 R HN 0.366 nan 8.270 nan 0.000 0.460 49 R N 0.471 120.922 120.500 -0.082 0.000 2.490 49 R HA 0.483 4.825 4.340 0.004 0.000 0.280 49 R C 0.015 176.274 176.300 -0.068 0.000 1.077 49 R CA -0.091 55.977 56.100 -0.052 0.000 1.065 49 R CB 0.985 31.153 30.300 -0.220 0.000 1.003 49 R HN 0.729 nan 8.270 nan 0.000 0.470 50 G N 1.161 109.972 108.800 0.018 0.000 2.882 50 G HA2 0.184 4.146 3.960 0.004 0.000 0.164 50 G HA3 0.184 4.146 3.960 0.004 0.000 0.164 50 G C -0.602 174.367 174.900 0.115 0.000 1.429 50 G CA -0.567 44.556 45.100 0.037 0.000 1.059 50 G HN 0.789 nan 8.290 nan 0.000 0.581 51 S N -0.613 115.148 115.700 0.102 0.000 2.562 51 S HA 0.204 4.676 4.470 0.004 0.000 0.281 51 S C 0.197 174.877 174.600 0.132 0.000 1.333 51 S CA -0.385 57.878 58.200 0.105 0.000 1.052 51 S CB 1.076 64.303 63.200 0.044 0.000 0.884 51 S HN 0.618 nan 8.310 nan 0.000 0.506 52 K N 1.497 121.947 120.400 0.084 0.000 2.412 52 K HA 0.111 4.433 4.320 0.004 0.000 0.281 52 K C 0.385 176.828 176.600 -0.261 0.000 1.027 52 K CA -0.099 56.062 56.287 -0.209 0.000 0.989 52 K CB 0.328 32.668 32.500 -0.266 0.000 0.935 52 K HN 0.758 nan 8.250 nan 0.000 0.475 53 K N 1.758 121.912 120.400 -0.410 0.000 2.370 53 K HA 0.189 4.512 4.320 0.004 0.000 0.194 53 K C 0.366 176.620 176.600 -0.576 0.000 1.070 53 K CA 0.129 56.228 56.287 -0.312 0.000 0.998 53 K CB 1.139 33.587 32.500 -0.086 0.000 0.911 53 K HN 0.766 nan 8.250 nan 0.000 0.533 54 G N -0.325 107.781 108.800 -1.156 0.000 2.523 54 G HA2 0.429 4.391 3.960 0.004 0.000 0.291 54 G HA3 0.429 4.391 3.960 0.004 0.000 0.291 54 G C -1.618 172.631 174.900 -1.084 0.000 1.450 54 G CA -0.393 43.943 45.100 -1.274 0.000 0.790 54 G HN -0.126 nan 8.290 nan 0.000 0.496 55 S N -0.939 114.442 115.700 -0.532 0.000 2.543 55 S HA 0.669 5.142 4.470 0.004 0.000 0.273 55 S C -1.355 173.161 174.600 -0.139 0.000 1.152 55 S CA -0.583 57.450 58.200 -0.278 0.000 0.910 55 S CB 0.975 64.043 63.200 -0.220 0.000 1.105 55 S HN 0.623 nan 8.310 nan 0.000 0.465 56 I N 3.263 123.779 120.570 -0.089 0.000 2.439 56 I HA 0.327 4.500 4.170 0.004 0.000 0.285 56 I C -0.773 175.310 176.117 -0.058 0.000 1.021 56 I CA -0.779 60.425 61.300 -0.159 0.000 1.091 56 I CB 1.870 39.669 38.000 -0.334 0.000 1.242 56 I HN 0.505 nan 8.210 nan 0.000 0.439 57 D N 5.471 125.853 120.400 -0.030 0.000 2.417 57 D HA 0.036 4.678 4.640 0.004 0.000 0.250 57 D C 1.333 177.651 176.300 0.030 0.000 1.166 57 D CA 0.048 54.063 54.000 0.025 0.000 0.881 57 D CB 2.466 43.289 40.800 0.038 0.000 1.164 57 D HN 0.220 nan 8.370 nan 0.000 0.467 58 V N 3.270 123.218 119.914 0.057 0.000 2.380 58 V HA -0.283 3.840 4.120 0.004 0.000 0.251 58 V C 2.458 178.583 176.094 0.052 0.000 1.063 58 V CA 1.981 64.313 62.300 0.053 0.000 1.055 58 V CB -0.517 31.336 31.823 0.049 0.000 0.657 58 V HN 0.660 nan 8.190 nan 0.000 0.455 59 E N 0.707 120.944 120.200 0.061 0.000 2.333 59 E HA -0.257 4.095 4.350 0.004 0.000 0.198 59 E C 1.729 178.368 176.600 0.066 0.000 1.007 59 E CA 1.237 57.675 56.400 0.063 0.000 0.845 59 E CB -0.295 29.447 29.700 0.070 0.000 0.766 59 E HN 0.593 nan 8.360 nan 0.000 0.507 60 K N 0.532 120.973 120.400 0.070 0.000 2.426 60 K HA 0.244 4.566 4.320 0.004 0.000 0.193 60 K C 0.701 177.377 176.600 0.127 0.000 1.028 60 K CA -0.065 56.281 56.287 0.097 0.000 1.047 60 K CB 0.320 32.889 32.500 0.114 0.000 0.821 60 K HN 0.138 nan 8.250 nan 0.000 0.513 61 I N 1.917 122.545 120.570 0.097 0.000 2.496 61 I HA -0.060 4.112 4.170 0.004 0.000 0.285 61 I C 1.448 177.622 176.117 0.095 0.000 1.080 61 I CA 0.145 61.514 61.300 0.116 0.000 1.404 61 I CB 1.334 39.384 38.000 0.082 0.000 1.403 61 I HN 0.149 nan 8.210 nan 0.000 0.539 62 T N 0.795 115.412 114.554 0.106 0.000 2.990 62 T HA 0.158 4.511 4.350 0.004 0.000 0.250 62 T C 0.216 174.945 174.700 0.048 0.000 1.041 62 T CA -0.261 61.880 62.100 0.068 0.000 1.010 62 T CB 0.213 69.122 68.868 0.068 0.000 1.003 62 T HN 0.631 nan 8.240 nan 0.000 0.499 63 C N 0.703 120.041 119.300 0.064 0.000 3.241 63 C HA 0.716 5.178 4.460 0.004 0.000 0.348 63 C C -2.075 172.954 174.990 0.066 0.000 1.180 63 C CA -0.441 58.600 59.018 0.038 0.000 1.273 63 C CB 1.149 28.916 27.740 0.044 0.000 1.620 63 C HN 0.331 nan 8.230 nan 0.000 0.510 64 V N 5.887 125.823 119.914 0.037 0.000 2.610 64 V HA 0.714 4.837 4.120 0.004 0.000 0.298 64 V C -0.777 175.335 176.094 0.030 0.000 1.067 64 V CA -0.244 62.108 62.300 0.086 0.000 0.894 64 V CB 1.661 33.548 31.823 0.105 0.000 1.015 64 V HN 0.914 nan 8.190 nan 0.000 0.432 65 E N 1.191 121.436 120.200 0.075 0.000 2.456 65 E HA 0.464 4.816 4.350 0.004 0.000 0.278 65 E C -0.436 176.245 176.600 0.135 0.000 1.034 65 E CA -0.700 55.712 56.400 0.020 0.000 0.846 65 E CB 1.979 31.584 29.700 -0.158 0.000 1.460 65 E HN 0.724 nan 8.360 nan 0.000 0.463 66 T N -1.891 112.728 114.554 0.108 0.000 2.726 66 T HA 0.500 4.852 4.350 0.004 0.000 0.294 66 T C 0.435 175.208 174.700 0.122 0.000 1.013 66 T CA -0.560 61.611 62.100 0.119 0.000 0.996 66 T CB 0.466 69.381 68.868 0.078 0.000 1.016 66 T HN 0.168 nan 8.240 nan 0.000 0.529 67 V N 0.677 120.585 119.914 -0.010 0.000 2.735 67 V HA 0.381 4.504 4.120 0.004 0.000 0.310 67 V C 0.152 176.132 176.094 -0.190 0.000 1.061 67 V CA -1.171 61.014 62.300 -0.191 0.000 0.913 67 V CB 2.061 33.531 31.823 -0.588 0.000 1.005 67 V HN 0.913 nan 8.190 nan 0.000 0.428 68 V N 6.249 126.059 119.914 -0.173 0.000 2.599 68 V HA 0.109 4.231 4.120 0.004 0.000 0.300 68 V C -1.871 174.197 176.094 -0.042 0.000 1.034 68 V CA -0.621 61.640 62.300 -0.066 0.000 1.115 68 V CB 0.743 32.547 31.823 -0.031 0.000 0.934 68 V HN 0.786 nan 8.190 nan 0.000 0.485 69 P HA 0.127 nan 4.420 nan 0.000 0.271 69 P C -0.155 177.298 177.300 0.256 0.000 1.233 69 P CA -0.387 62.825 63.100 0.187 0.000 0.789 69 P CB 0.504 32.267 31.700 0.106 0.000 0.951 70 E N 0.926 121.307 120.200 0.301 0.000 2.398 70 E HA -0.032 4.321 4.350 0.004 0.000 0.263 70 E C 1.187 177.837 176.600 0.084 0.000 1.046 70 E CA -0.237 56.265 56.400 0.170 0.000 0.908 70 E CB 0.392 30.127 29.700 0.059 0.000 0.963 70 E HN 0.277 nan 8.360 nan 0.000 0.431 71 K N 1.742 122.173 120.400 0.051 0.000 2.025 71 K HA -0.103 4.219 4.320 0.004 0.000 0.207 71 K C 0.125 176.727 176.600 0.002 0.000 1.049 71 K CA 1.381 57.683 56.287 0.025 0.000 0.933 71 K CB -0.257 32.251 32.500 0.014 0.000 0.714 71 K HN 0.428 nan 8.250 nan 0.000 0.438 72 N N 1.458 120.148 118.700 -0.016 0.000 2.791 72 N HA 0.164 4.907 4.740 0.004 0.000 0.265 72 N C -2.653 172.821 175.510 -0.061 0.000 1.580 72 N CA -0.854 52.176 53.050 -0.034 0.000 0.809 72 N CB 1.215 39.682 38.487 -0.034 0.000 1.178 72 N HN 0.076 nan 8.380 nan 0.000 0.499 73 P HA 0.264 nan 4.420 nan 0.000 0.274 73 P C -2.576 174.642 177.300 -0.136 0.000 1.246 73 P CA -0.913 62.111 63.100 -0.126 0.000 0.795 73 P CB 0.377 32.009 31.700 -0.113 0.000 1.006 74 P HA 0.134 nan 4.420 nan 0.000 0.272 74 P C -2.063 175.159 177.300 -0.130 0.000 1.240 74 P CA -1.389 61.618 63.100 -0.155 0.000 0.791 74 P CB -0.592 30.989 31.700 -0.199 0.000 0.978 75 P HA -0.204 nan 4.420 nan 0.000 0.217 75 P C 1.444 178.696 177.300 -0.080 0.000 1.148 75 P CA 1.664 64.718 63.100 -0.076 0.000 0.828 75 P CB -0.232 31.434 31.700 -0.058 0.000 0.783 76 E N -0.050 120.096 120.200 -0.090 0.000 2.409 76 E HA -0.152 4.200 4.350 0.004 0.000 0.198 76 E C 1.125 177.682 176.600 -0.072 0.000 1.024 76 E CA 0.987 57.347 56.400 -0.067 0.000 0.861 76 E CB -0.417 29.257 29.700 -0.043 0.000 0.788 76 E HN 0.341 nan 8.360 nan 0.000 0.521 77 R N 0.494 120.916 120.500 -0.129 0.000 2.596 77 R HA 0.223 4.565 4.340 0.004 0.000 0.369 77 R C -0.014 176.223 176.300 -0.105 0.000 1.042 77 R CA -0.163 55.863 56.100 -0.122 0.000 1.120 77 R CB 0.699 30.841 30.300 -0.263 0.000 1.353 77 R HN 0.139 nan 8.270 nan 0.000 0.564 78 Q N 1.062 120.802 119.800 -0.101 0.000 2.261 78 Q HA 0.297 4.639 4.340 0.004 0.000 0.252 78 Q C -0.250 175.681 176.000 -0.115 0.000 0.915 78 Q CA -0.251 55.497 55.803 -0.092 0.000 0.915 78 Q CB 1.811 30.508 28.738 -0.067 0.000 1.204 78 Q HN 0.148 nan 8.270 nan 0.000 0.421 79 I N 5.866 126.357 120.570 -0.132 0.000 2.587 79 I HA 0.046 4.219 4.170 0.004 0.000 0.284 79 I C -1.328 174.774 176.117 -0.025 0.000 1.134 79 I CA -1.334 59.877 61.300 -0.148 0.000 1.410 79 I CB 0.030 37.948 38.000 -0.136 0.000 1.392 79 I HN 0.461 nan 8.210 nan 0.000 0.545 80 P HA 0.127 nan 4.420 nan 0.000 0.274 80 P C 0.012 177.346 177.300 0.057 0.000 1.264 80 P CA -0.498 62.631 63.100 0.049 0.000 0.795 80 P CB 0.290 32.035 31.700 0.075 0.000 1.064 81 R N -0.451 120.074 120.500 0.041 0.000 2.740 81 R HA 0.159 4.501 4.340 0.004 0.000 0.263 81 R C 1.800 178.127 176.300 0.045 0.000 0.997 81 R CA 1.340 57.460 56.100 0.035 0.000 1.108 81 R CB -1.722 28.593 30.300 0.025 0.000 0.969 81 R HN 0.741 nan 8.270 nan 0.000 0.431 82 R N 1.117 121.639 120.500 0.037 0.000 2.193 82 R HA 0.083 4.426 4.340 0.004 0.000 0.229 82 R C 1.593 177.911 176.300 0.030 0.000 1.110 82 R CA 1.657 57.778 56.100 0.036 0.000 0.988 82 R CB -0.962 29.355 30.300 0.028 0.000 0.871 82 R HN 1.401 nan 8.270 nan 0.000 0.458 83 G N -3.281 105.535 108.800 0.025 0.000 2.531 83 G HA2 0.525 4.487 3.960 0.004 0.000 0.313 83 G HA3 0.525 4.487 3.960 0.004 0.000 0.313 83 G C 0.464 175.376 174.900 0.021 0.000 1.238 83 G CA 1.006 46.117 45.100 0.020 0.000 0.994 83 G HN 0.712 nan 8.290 nan 0.000 0.493 84 E N -3.200 117.009 120.200 0.015 0.000 2.515 84 E HA 0.425 4.777 4.350 0.004 0.000 0.289 84 E C 1.165 177.770 176.600 0.009 0.000 1.085 84 E CA 1.614 58.022 56.400 0.013 0.000 2.145 84 E CB -1.388 28.320 29.700 0.013 0.000 2.346 84 E HN 2.269 nan 8.360 nan 0.000 1.120 85 E N -0.978 119.226 120.200 0.007 0.000 2.971 85 E HA -0.042 4.310 4.350 0.004 0.000 0.271 85 E C 0.835 177.438 176.600 0.005 0.000 1.053 85 E CA 1.938 58.341 56.400 0.005 0.000 0.817 85 E CB -2.993 26.710 29.700 0.006 0.000 1.410 85 E HN 2.254 nan 8.360 nan 0.000 0.445 86 S N -0.510 115.193 115.700 0.006 0.000 2.416 86 S HA 0.714 5.186 4.470 0.004 0.000 0.302 86 S C 1.280 175.883 174.600 0.006 0.000 1.120 86 S CA 0.765 58.969 58.200 0.007 0.000 1.067 86 S CB -0.072 63.132 63.200 0.008 0.000 1.057 86 S HN 1.737 nan 8.310 nan 0.000 0.518 87 S N 1.525 117.228 115.700 0.006 0.000 2.906 87 S HA 0.509 4.982 4.470 0.004 0.000 0.234 87 S C 0.605 175.210 174.600 0.007 0.000 0.973 87 S CA 0.632 58.836 58.200 0.006 0.000 1.036 87 S CB -0.598 62.605 63.200 0.005 0.000 0.798 87 S HN 1.284 nan 8.310 nan 0.000 0.498 88 E N 0.233 120.437 120.200 0.008 0.000 2.321 88 E HA 0.621 4.973 4.350 0.004 0.000 0.281 88 E C -0.767 175.839 176.600 0.011 0.000 0.910 88 E CA -0.779 55.627 56.400 0.010 0.000 0.770 88 E CB 0.390 30.096 29.700 0.010 0.000 1.225 88 E HN 0.569 nan 8.360 nan 0.000 0.417 89 M N 2.265 121.873 119.600 0.013 0.000 2.184 89 M HA 0.271 4.754 4.480 0.004 0.000 0.351 89 M C -0.090 176.217 176.300 0.013 0.000 1.395 89 M CA -0.197 55.111 55.300 0.013 0.000 1.117 89 M CB 0.858 33.469 32.600 0.018 0.000 1.708 89 M HN 0.589 nan 8.290 nan 0.000 0.468 90 E N 4.769 124.974 120.200 0.008 0.000 2.166 90 E HA -0.039 4.314 4.350 0.004 0.000 0.279 90 E C 0.341 176.945 176.600 0.007 0.000 1.095 90 E CA 0.236 56.640 56.400 0.007 0.000 0.888 90 E CB 0.910 30.611 29.700 0.002 0.000 1.041 90 E HN 0.951 nan 8.360 nan 0.000 0.414 91 Q N 4.378 124.189 119.800 0.018 0.000 2.077 91 Q HA -0.208 4.134 4.340 0.004 0.000 0.206 91 Q C 1.510 177.526 176.000 0.027 0.000 0.989 91 Q CA 1.387 57.208 55.803 0.030 0.000 0.853 91 Q CB 0.192 28.957 28.738 0.045 0.000 0.907 91 Q HN 0.595 nan 8.270 nan 0.000 0.418 92 I N 0.763 121.345 120.570 0.019 0.000 2.163 92 I HA -0.212 3.960 4.170 0.004 0.000 0.240 92 I C 2.647 178.749 176.117 -0.025 0.000 1.081 92 I CA 1.651 62.958 61.300 0.011 0.000 1.353 92 I CB -1.663 36.343 38.000 0.010 0.000 1.054 92 I HN 0.305 nan 8.210 nan 0.000 0.407 93 S N 1.076 116.752 115.700 -0.039 0.000 2.419 93 S HA -0.149 4.324 4.470 0.004 0.000 0.233 93 S C 2.001 176.507 174.600 -0.156 0.000 1.016 93 S CA 0.659 58.810 58.200 -0.083 0.000 0.974 93 S CB -0.952 62.215 63.200 -0.055 0.000 0.786 93 S HN 0.327 nan 8.310 nan 0.000 0.492 94 I N 2.053 122.560 120.570 -0.105 0.000 2.916 94 I HA 0.119 4.292 4.170 0.004 0.000 0.267 94 I C 1.548 177.555 176.117 -0.183 0.000 1.263 94 I CA 0.574 61.799 61.300 -0.124 0.000 1.471 94 I CB -0.221 37.761 38.000 -0.030 0.000 1.089 94 I HN 0.636 nan 8.210 nan 0.000 0.468 95 I N -4.890 115.601 120.570 -0.132 0.000 4.240 95 I HA 0.335 4.507 4.170 0.004 0.000 0.331 95 I C 1.207 177.355 176.117 0.052 0.000 1.381 95 I CA 0.112 61.420 61.300 0.013 0.000 1.136 95 I CB -0.040 38.035 38.000 0.126 0.000 1.137 95 I HN -0.047 nan 8.210 nan 0.000 0.411 96 E N 1.324 121.438 120.200 -0.144 0.000 2.453 96 E HA 0.308 4.660 4.350 0.004 0.000 0.211 96 E C 0.086 176.628 176.600 -0.097 0.000 0.897 96 E CA -0.135 56.264 56.400 -0.000 0.000 1.063 96 E CB 0.889 30.587 29.700 -0.003 0.000 1.080 96 E HN 0.368 nan 8.360 nan 0.000 0.512 97 R N 0.611 120.873 120.500 -0.397 0.000 2.437 97 R HA 0.404 4.746 4.340 0.004 0.000 0.310 97 R C -1.174 174.795 176.300 -0.552 0.000 0.955 97 R CA -0.382 55.550 56.100 -0.280 0.000 0.851 97 R CB 1.048 31.256 30.300 -0.153 0.000 1.161 97 R HN -0.098 nan 8.270 nan 0.000 0.446 98 F N 3.790 123.767 119.950 0.045 0.000 2.660 98 F HA 0.324 4.853 4.527 0.004 0.000 0.352 98 F C -1.801 174.075 175.800 0.127 0.000 1.257 98 F CA -1.932 56.150 58.000 0.137 0.000 1.200 98 F CB 1.718 40.813 39.000 0.158 0.000 1.473 98 F HN 0.372 nan 8.300 nan 0.000 0.561 99 P HA -0.000 nan 4.420 nan 0.000 0.240 99 P C -0.631 176.491 177.300 -0.297 0.000 1.190 99 P CA 0.716 63.710 63.100 -0.176 0.000 0.781 99 P CB 0.103 31.488 31.700 -0.525 0.000 0.931 100 Y N 1.961 122.406 120.300 0.241 0.000 2.593 100 Y HA 0.372 4.924 4.550 0.003 0.000 0.331 100 Y C -2.198 173.704 175.900 0.005 0.000 0.986 100 Y CA -3.208 54.963 58.100 0.119 0.000 1.262 100 Y CB 0.717 39.226 38.460 0.082 0.000 1.098 100 Y HN -0.026 nan 8.280 nan 0.000 0.506 101 P HA 0.376 nan 4.420 nan 0.000 0.284 101 P C -0.977 176.258 177.300 -0.109 0.000 1.258 101 P CA -0.366 62.448 63.100 -0.475 0.000 0.824 101 P CB 1.614 32.781 31.700 -0.888 0.000 1.038 102 F N -0.993 118.767 119.950 -0.317 0.000 2.643 102 F HA 0.683 5.212 4.527 0.004 0.000 0.314 102 F C -1.081 174.650 175.800 -0.115 0.000 1.096 102 F CA -1.285 56.606 58.000 -0.182 0.000 0.953 102 F CB 1.509 40.407 39.000 -0.170 0.000 1.345 102 F HN 0.359 nan 8.300 nan 0.000 0.468 103 Q N 1.022 120.884 119.800 0.105 0.000 2.375 103 Q HA 0.785 5.128 4.340 0.004 0.000 0.271 103 Q C -2.073 173.962 176.000 0.059 0.000 1.074 103 Q CA -1.234 54.539 55.803 -0.050 0.000 0.808 103 Q CB 2.775 31.505 28.738 -0.013 0.000 1.327 103 Q HN 0.645 nan 8.270 nan 0.000 0.441 104 V N 2.576 122.479 119.914 -0.018 0.000 2.350 104 V HA 0.322 4.445 4.120 0.004 0.000 0.285 104 V C -0.497 175.693 176.094 0.159 0.000 1.014 104 V CA -0.697 61.670 62.300 0.111 0.000 0.831 104 V CB 1.584 33.479 31.823 0.120 0.000 1.000 104 V HN 0.684 nan 8.190 nan 0.000 0.433 105 V N 7.082 127.098 119.914 0.171 0.000 2.394 105 V HA 0.618 4.740 4.120 0.004 0.000 0.282 105 V C -0.324 175.937 176.094 0.278 0.000 1.031 105 V CA -0.333 62.069 62.300 0.170 0.000 0.881 105 V CB 0.924 32.814 31.823 0.113 0.000 0.982 105 V HN 0.897 nan 8.190 nan 0.000 0.451 106 Y N 1.441 121.749 120.300 0.014 0.000 2.974 106 Y HA 0.532 5.084 4.550 0.004 0.000 0.310 106 Y C 0.973 176.882 175.900 0.015 0.000 1.551 106 Y CA -1.048 57.066 58.100 0.024 0.000 1.084 106 Y CB -0.118 38.362 38.460 0.034 0.000 1.446 106 Y HN 0.519 nan 8.280 nan 0.000 0.472 107 D N 0.171 120.606 120.400 0.059 0.000 2.106 107 D HA -0.182 4.460 4.640 0.004 0.000 0.191 107 D C 0.177 176.316 176.300 -0.267 0.000 0.997 107 D CA 2.005 55.970 54.000 -0.059 0.000 0.834 107 D CB -0.332 40.503 40.800 0.059 0.000 0.956 107 D HN 0.661 nan 8.370 nan 0.000 0.448 108 E N 0.848 120.725 120.200 -0.538 0.000 2.515 108 E HA 0.370 4.722 4.350 0.004 0.000 0.315 108 E C 0.697 176.868 176.600 -0.716 0.000 1.523 108 E CA -0.072 56.011 56.400 -0.528 0.000 1.704 108 E CB -0.243 29.281 29.700 -0.294 0.000 1.395 108 E HN 0.476 nan 8.360 nan 0.000 0.490 109 G N 2.705 111.180 108.800 -0.541 0.000 2.697 109 G HA2 -0.242 3.721 3.960 0.004 0.000 0.240 109 G HA3 -0.242 3.721 3.960 0.004 0.000 0.240 109 G C -2.680 171.953 174.900 -0.445 0.000 1.346 109 G CA -0.915 43.933 45.100 -0.419 0.000 0.887 109 G HN 0.269 nan 8.290 nan 0.000 0.569 110 P HA 0.552 nan 4.420 nan 0.000 0.292 110 P C -0.813 176.237 177.300 -0.416 0.000 1.283 110 P CA -0.637 62.268 63.100 -0.326 0.000 0.835 110 P CB 1.803 33.295 31.700 -0.346 0.000 1.017 111 L N 4.538 125.602 121.223 -0.265 0.000 2.296 111 L HA 0.464 4.806 4.340 0.004 0.000 0.286 111 L C -1.313 175.317 176.870 -0.400 0.000 1.023 111 L CA -0.690 54.043 54.840 -0.178 0.000 0.812 111 L CB 0.328 42.428 42.059 0.068 0.000 1.223 111 L HN 0.186 nan 8.230 nan 0.000 0.421 112 Y N 4.318 124.595 120.300 -0.038 0.000 2.331 112 Y HA 0.654 5.206 4.550 0.004 0.000 0.338 112 Y C -0.170 175.583 175.900 -0.244 0.000 0.992 112 Y CA -0.710 57.332 58.100 -0.097 0.000 1.121 112 Y CB 1.824 40.407 38.460 0.206 0.000 1.184 112 Y HN 0.332 nan 8.280 nan 0.000 0.469 113 V N 4.629 124.230 119.914 -0.520 0.000 2.588 113 V HA 0.420 4.542 4.120 0.004 0.000 0.304 113 V C -0.969 174.665 176.094 -0.766 0.000 1.042 113 V CA -1.174 60.646 62.300 -0.801 0.000 0.877 113 V CB 1.522 32.325 31.823 -1.702 0.000 0.996 113 V HN 0.444 nan 8.190 nan 0.000 0.425 114 F N 2.343 122.085 119.950 -0.348 0.000 2.426 114 F HA 0.591 5.120 4.527 0.004 0.000 0.348 114 F C 0.642 176.457 175.800 0.024 0.000 1.124 114 F CA -0.196 57.763 58.000 -0.069 0.000 1.008 114 F CB 2.031 41.097 39.000 0.110 0.000 1.139 114 F HN 0.468 nan 8.300 nan 0.000 0.452 115 S N 4.873 120.699 115.700 0.211 0.000 2.578 115 S HA 0.424 4.896 4.470 0.004 0.000 0.283 115 S C -1.563 173.367 174.600 0.550 0.000 1.195 115 S CA -1.779 56.632 58.200 0.352 0.000 1.050 115 S CB 1.339 64.628 63.200 0.148 0.000 1.012 115 S HN 0.413 nan 8.310 nan 0.000 0.511 116 P HA 0.077 nan 4.420 nan 0.000 0.229 116 P C 0.385 177.849 177.300 0.273 0.000 1.160 116 P CA 0.700 63.883 63.100 0.139 0.000 0.777 116 P CB -0.170 31.449 31.700 -0.136 0.000 0.814 117 T N -4.958 109.733 114.554 0.228 0.000 2.883 117 T HA 0.298 4.651 4.350 0.004 0.000 0.301 117 T C 0.810 175.207 174.700 -0.505 0.000 1.158 117 T CA -0.736 61.317 62.100 -0.078 0.000 1.007 117 T CB 2.428 71.267 68.868 -0.048 0.000 1.186 117 T HN -0.175 nan 8.240 nan 0.000 0.499 118 E N 0.554 120.153 120.200 -1.001 0.000 2.047 118 E HA -0.166 4.186 4.350 0.004 0.000 0.191 118 E C 1.585 177.977 176.600 -0.347 0.000 0.987 118 E CA 1.550 57.450 56.400 -0.834 0.000 0.799 118 E CB -0.039 29.252 29.700 -0.682 0.000 0.752 118 E HN 0.822 nan 8.360 nan 0.000 0.449 119 E N 0.351 120.411 120.200 -0.233 0.000 2.070 119 E HA -0.236 4.116 4.350 0.004 0.000 0.197 119 E C 2.132 178.687 176.600 -0.076 0.000 1.004 119 E CA 1.184 57.507 56.400 -0.129 0.000 0.805 119 E CB -0.163 29.494 29.700 -0.072 0.000 0.744 119 E HN 0.189 nan 8.360 nan 0.000 0.451 120 L N 1.202 122.425 121.223 0.000 0.000 2.093 120 L HA -0.133 4.209 4.340 0.004 0.000 0.208 120 L C 2.359 179.329 176.870 0.166 0.000 1.085 120 L CA 1.630 56.570 54.840 0.166 0.000 0.755 120 L CB -0.378 41.846 42.059 0.275 0.000 0.904 120 L HN -0.027 nan 8.230 nan 0.000 0.435 121 R N -0.478 120.009 120.500 -0.021 0.000 2.073 121 R HA -0.217 4.126 4.340 0.004 0.000 0.234 121 R C 2.415 178.537 176.300 -0.297 0.000 1.134 121 R CA 1.803 57.780 56.100 -0.205 0.000 0.952 121 R CB -0.208 30.011 30.300 -0.136 0.000 0.850 121 R HN 0.289 nan 8.270 nan 0.000 0.433 122 K N 0.273 120.511 120.400 -0.271 0.000 2.032 122 K HA -0.211 4.111 4.320 0.004 0.000 0.209 122 K C 2.301 178.584 176.600 -0.530 0.000 1.048 122 K CA 1.743 57.761 56.287 -0.448 0.000 0.927 122 K CB -0.111 32.139 32.500 -0.417 0.000 0.712 122 K HN 0.095 nan 8.250 nan 0.000 0.441 123 R N -0.651 119.695 120.500 -0.258 0.000 2.096 123 R HA -0.187 4.155 4.340 0.004 0.000 0.240 123 R C 1.975 178.187 176.300 -0.146 0.000 1.139 123 R CA 2.277 58.284 56.100 -0.156 0.000 0.952 123 R CB -0.298 29.989 30.300 -0.021 0.000 0.854 123 R HN 0.325 nan 8.270 nan 0.000 0.436 124 W N 0.277 121.440 121.300 -0.228 0.000 2.381 124 W HA -0.009 4.653 4.660 0.004 0.000 0.301 124 W C 1.954 178.281 176.519 -0.319 0.000 1.205 124 W CA 0.806 58.010 57.345 -0.235 0.000 1.285 124 W CB -0.205 29.070 29.460 -0.309 0.000 1.133 124 W HN 0.074 nan 8.180 nan 0.000 0.521 125 I N -1.078 119.337 120.570 -0.258 0.000 2.252 125 I HA -0.333 3.840 4.170 0.004 0.000 0.245 125 I C 2.264 178.380 176.117 -0.001 0.000 1.102 125 I CA 1.536 62.724 61.300 -0.186 0.000 1.385 125 I CB -0.754 37.112 38.000 -0.223 0.000 1.064 125 I HN 0.089 nan 8.210 nan 0.000 0.414 126 H N -0.423 118.576 119.070 -0.118 0.000 2.293 126 H HA -0.234 4.325 4.556 0.004 0.000 0.300 126 H C 2.274 177.537 175.328 -0.109 0.000 1.082 126 H CA 1.154 57.140 56.048 -0.104 0.000 1.308 126 H CB 0.070 29.774 29.762 -0.096 0.000 1.375 126 H HN 0.206 nan 8.280 nan 0.000 0.495 127 Q N 1.092 120.894 119.800 0.004 0.000 2.119 127 Q HA -0.080 4.262 4.340 0.004 0.000 0.201 127 Q C 2.277 178.238 176.000 -0.065 0.000 0.972 127 Q CA 1.008 56.762 55.803 -0.081 0.000 0.847 127 Q CB -0.240 28.376 28.738 -0.203 0.000 0.903 127 Q HN 0.448 nan 8.270 nan 0.000 0.433 128 L N -0.214 120.995 121.223 -0.024 0.000 2.093 128 L HA -0.174 4.169 4.340 0.004 0.000 0.208 128 L C 2.231 179.098 176.870 -0.004 0.000 1.085 128 L CA 1.273 56.129 54.840 0.027 0.000 0.755 128 L CB -0.244 41.885 42.059 0.117 0.000 0.904 128 L HN 0.151 nan 8.230 nan 0.000 0.435 129 K N -0.342 120.047 120.400 -0.018 0.000 2.097 129 K HA -0.211 4.111 4.320 0.004 0.000 0.206 129 K C 1.857 178.398 176.600 -0.097 0.000 1.049 129 K CA 1.579 57.834 56.287 -0.054 0.000 0.933 129 K CB -0.170 32.297 32.500 -0.055 0.000 0.717 129 K HN 0.206 nan 8.250 nan 0.000 0.442 130 N N 0.768 119.414 118.700 -0.089 0.000 2.106 130 N HA -0.146 4.596 4.740 0.004 0.000 0.188 130 N C 1.645 177.086 175.510 -0.116 0.000 1.029 130 N CA 1.597 54.579 53.050 -0.113 0.000 0.848 130 N CB -0.033 38.403 38.487 -0.086 0.000 1.007 130 N HN 0.053 nan 8.380 nan 0.000 0.423 131 V N -0.188 119.678 119.914 -0.079 0.000 2.913 131 V HA -0.018 4.105 4.120 0.004 0.000 0.260 131 V C 1.756 177.817 176.094 -0.055 0.000 1.098 131 V CA 1.529 63.792 62.300 -0.063 0.000 1.121 131 V CB -1.074 30.721 31.823 -0.047 0.000 0.714 131 V HN 0.512 nan 8.190 nan 0.000 0.487 132 I N -3.418 117.111 120.570 -0.069 0.000 3.968 132 I HA 0.274 4.446 4.170 0.004 0.000 0.328 132 I C 2.365 178.405 176.117 -0.129 0.000 1.290 132 I CA 0.042 61.309 61.300 -0.056 0.000 1.163 132 I CB -0.457 37.531 38.000 -0.020 0.000 1.024 132 I HN 0.049 nan 8.210 nan 0.000 0.413 133 R N 1.462 121.804 120.500 -0.264 0.000 2.165 133 R HA -0.218 4.124 4.340 0.004 0.000 0.254 133 R C 0.722 176.679 176.300 -0.572 0.000 1.153 133 R CA 2.175 57.972 56.100 -0.505 0.000 0.971 133 R CB -0.321 29.488 30.300 -0.817 0.000 0.878 133 R HN 0.505 nan 8.270 nan 0.000 0.449 134 Y N 0.154 120.450 120.300 -0.007 0.000 2.683 134 Y HA 0.258 4.810 4.550 0.004 0.000 0.297 134 Y C -0.169 175.734 175.900 0.005 0.000 1.147 134 Y CA -0.912 57.187 58.100 -0.003 0.000 1.274 134 Y CB -0.267 38.190 38.460 -0.005 0.000 1.143 134 Y HN -0.083 nan 8.280 nan 0.000 0.527 135 N N -0.250 118.491 118.700 0.067 0.000 2.518 135 N HA 0.021 4.763 4.740 0.004 0.000 0.266 135 N C 1.152 176.698 175.510 0.060 0.000 1.196 135 N CA 0.253 53.340 53.050 0.061 0.000 0.947 135 N CB 1.318 39.826 38.487 0.034 0.000 1.098 135 N HN 0.050 nan 8.380 nan 0.000 0.450 136 S N 0.548 116.284 115.700 0.060 0.000 2.368 136 S HA -0.094 4.378 4.470 0.004 0.000 0.225 136 S C 0.151 174.775 174.600 0.040 0.000 1.030 136 S CA 1.081 59.312 58.200 0.051 0.000 0.999 136 S CB 0.039 63.267 63.200 0.046 0.000 0.844 136 S HN 0.603 nan 8.310 nan 0.000 0.459 137 D N 1.318 121.742 120.400 0.040 0.000 3.035 137 D HA 0.244 4.886 4.640 0.004 0.000 0.290 137 D C -0.574 175.744 176.300 0.030 0.000 1.360 137 D CA -0.047 53.973 54.000 0.034 0.000 0.862 137 D CB 0.197 41.020 40.800 0.039 0.000 1.078 137 D HN 0.298 nan 8.370 nan 0.000 0.487 138 L N 1.487 122.722 121.223 0.021 0.000 2.416 138 L HA 0.119 4.461 4.340 0.004 0.000 0.272 138 L C 0.790 177.663 176.870 0.005 0.000 1.161 138 L CA -0.399 54.447 54.840 0.009 0.000 0.845 138 L CB 0.987 43.041 42.059 -0.009 0.000 1.119 138 L HN -0.019 nan 8.230 nan 0.000 0.464 139 V N 1.616 121.533 119.914 0.004 0.000 2.716 139 V HA 0.284 4.406 4.120 0.004 0.000 0.304 139 V C 0.518 176.601 176.094 -0.018 0.000 1.053 139 V CA -0.737 61.563 62.300 -0.001 0.000 0.984 139 V CB 1.657 33.486 31.823 0.009 0.000 1.021 139 V HN 0.898 nan 8.190 nan 0.000 0.467 140 Q N 1.144 120.933 119.800 -0.018 0.000 2.220 140 Q HA 0.406 4.748 4.340 0.004 0.000 0.205 140 Q C -0.248 175.740 176.000 -0.019 0.000 0.865 140 Q CA 0.077 55.863 55.803 -0.028 0.000 0.960 140 Q CB 0.245 28.970 28.738 -0.023 0.000 1.097 140 Q HN 0.861 nan 8.270 nan 0.000 0.493 141 K N 0.548 120.946 120.400 -0.005 0.000 2.512 141 K HA 0.549 4.871 4.320 0.004 0.000 0.263 141 K C -1.455 175.192 176.600 0.077 0.000 0.966 141 K CA -0.814 55.489 56.287 0.026 0.000 0.851 141 K CB 1.926 34.404 32.500 -0.037 0.000 1.395 141 K HN 0.061 nan 8.250 nan 0.000 0.440 142 Y N -1.984 118.190 120.300 -0.209 0.000 2.725 142 Y HA 0.410 4.962 4.550 0.004 0.000 0.333 142 Y C -1.526 174.148 175.900 -0.375 0.000 1.242 142 Y CA -1.255 56.696 58.100 -0.248 0.000 1.059 142 Y CB 0.839 39.243 38.460 -0.093 0.000 1.306 142 Y HN 0.482 nan 8.280 nan 0.000 0.454 143 H N 2.063 120.854 119.070 -0.466 0.000 2.597 143 H HA 0.284 4.843 4.556 0.004 0.000 0.303 143 H C -2.159 172.696 175.328 -0.788 0.000 1.057 143 H CA -1.924 53.761 56.048 -0.606 0.000 1.261 143 H CB 1.661 31.023 29.762 -0.667 0.000 1.397 143 H HN 0.470 nan 8.280 nan 0.000 0.461 144 P HA -0.082 nan 4.420 nan 0.000 0.220 144 P C 0.133 177.296 177.300 -0.229 0.000 1.148 144 P CA 0.853 63.582 63.100 -0.618 0.000 0.803 144 P CB 0.421 31.899 31.700 -0.370 0.000 0.782 145 C N -1.990 117.243 119.300 -0.111 0.000 2.486 145 C HA 0.474 4.936 4.460 0.004 0.000 0.348 145 C C 0.504 175.546 174.990 0.086 0.000 1.203 145 C CA -0.821 58.172 59.018 -0.041 0.000 1.911 145 C CB 0.158 27.926 27.740 0.046 0.000 2.340 145 C HN 0.020 nan 8.230 nan 0.000 0.511 146 F N 0.319 120.305 119.950 0.060 0.000 2.539 146 F HA 0.174 4.703 4.527 0.004 0.000 0.340 146 F C 0.271 176.134 175.800 0.105 0.000 1.185 146 F CA 0.224 58.188 58.000 -0.059 0.000 1.333 146 F CB 0.369 39.211 39.000 -0.264 0.000 1.152 146 F HN 0.656 nan 8.300 nan 0.000 0.602 147 W N 6.172 127.539 121.300 0.111 0.000 2.316 147 W HA 0.624 5.286 4.660 0.004 0.000 0.308 147 W C -1.157 175.287 176.519 -0.125 0.000 1.106 147 W CA -0.802 56.402 57.345 -0.236 0.000 1.262 147 W CB 0.409 29.563 29.460 -0.511 0.000 1.233 147 W HN 0.319 nan 8.180 nan 0.000 0.447 148 I N 3.531 123.829 120.570 -0.452 0.000 2.722 148 I HA 0.380 4.553 4.170 0.004 0.000 0.295 148 I C -0.840 174.895 176.117 -0.638 0.000 1.161 148 I CA -1.206 59.847 61.300 -0.412 0.000 1.032 148 I CB 2.213 40.091 38.000 -0.204 0.000 1.244 148 I HN 0.283 nan 8.210 nan 0.000 0.421 149 D N 4.406 124.481 120.400 -0.542 0.000 2.746 149 D HA -0.150 4.492 4.640 0.004 0.000 0.241 149 D C 1.180 177.115 176.300 -0.609 0.000 1.140 149 D CA 1.906 55.645 54.000 -0.436 0.000 0.707 149 D CB -1.018 39.620 40.800 -0.270 0.000 1.034 149 D HN 1.448 nan 8.370 nan 0.000 0.423 150 G N 0.150 108.350 108.800 -1.000 0.000 2.168 150 G HA2 -0.310 3.652 3.960 0.004 0.000 0.263 150 G HA3 -0.310 3.652 3.960 0.004 0.000 0.263 150 G C 0.177 174.602 174.900 -0.791 0.000 0.977 150 G CA 1.349 45.997 45.100 -0.753 0.000 0.659 150 G HN 0.926 nan 8.290 nan 0.000 0.533 151 Q N -2.115 116.927 119.800 -1.265 0.000 2.647 151 Q HA 0.600 4.942 4.340 0.004 0.000 0.283 151 Q C -1.067 174.492 176.000 -0.735 0.000 0.943 151 Q CA -1.340 54.011 55.803 -0.753 0.000 0.813 151 Q CB 0.751 29.311 28.738 -0.297 0.000 1.477 151 Q HN 0.201 nan 8.270 nan 0.000 0.393 152 Y N 1.223 121.373 120.300 -0.250 0.000 2.425 152 Y HA 0.137 4.689 4.550 0.004 0.000 0.331 152 Y C 1.199 177.044 175.900 -0.092 0.000 1.157 152 Y CA 0.036 58.071 58.100 -0.108 0.000 1.372 152 Y CB 0.753 39.136 38.460 -0.129 0.000 1.253 152 Y HN 0.631 nan 8.280 nan 0.000 0.536 153 L N 2.027 123.319 121.223 0.114 0.000 2.291 153 L HA -0.191 4.151 4.340 0.004 0.000 0.214 153 L C 1.958 178.870 176.870 0.070 0.000 1.120 153 L CA 0.719 55.594 54.840 0.059 0.000 0.799 153 L CB -0.418 41.683 42.059 0.069 0.000 0.925 153 L HN 0.867 nan 8.230 nan 0.000 0.446 154 C N -2.128 117.234 119.300 0.104 0.000 2.505 154 C HA -0.006 4.456 4.460 0.004 0.000 0.279 154 C C 2.371 177.397 174.990 0.060 0.000 1.316 154 C CA -0.027 59.028 59.018 0.061 0.000 1.720 154 C CB -1.271 26.487 27.740 0.030 0.000 2.050 154 C HN 0.734 nan 8.230 nan 0.000 0.493 155 C N -0.729 118.629 119.300 0.097 0.000 3.642 155 C HA 0.572 5.034 4.460 0.004 0.000 0.305 155 C C 1.332 176.371 174.990 0.081 0.000 1.492 155 C CA 0.321 59.389 59.018 0.084 0.000 1.809 155 C CB -1.296 26.508 27.740 0.106 0.000 2.639 155 C HN 0.630 nan 8.230 nan 0.000 0.672 156 S N 0.499 116.247 115.700 0.081 0.000 3.270 156 S HA -0.229 4.244 4.470 0.004 0.000 0.293 156 S C 0.051 174.690 174.600 0.064 0.000 1.278 156 S CA 1.175 59.401 58.200 0.043 0.000 1.038 156 S CB -1.785 61.426 63.200 0.018 0.000 1.218 156 S HN 0.923 nan 8.310 nan 0.000 0.659 157 Q N 0.648 120.532 119.800 0.139 0.000 2.352 157 Q HA 0.271 4.614 4.340 0.004 0.000 0.260 157 Q C 1.533 177.643 176.000 0.184 0.000 0.976 157 Q CA 0.734 56.637 55.803 0.167 0.000 0.881 157 Q CB 0.446 29.314 28.738 0.217 0.000 1.235 157 Q HN 0.595 nan 8.270 nan 0.000 0.419 158 T N -2.691 111.953 114.554 0.150 0.000 3.107 158 T HA 0.346 4.698 4.350 0.004 0.000 0.249 158 T C 0.411 175.268 174.700 0.262 0.000 1.096 158 T CA -0.114 62.084 62.100 0.164 0.000 1.012 158 T CB 0.368 69.292 68.868 0.092 0.000 0.977 158 T HN 0.501 nan 8.240 nan 0.000 0.527 159 A N 1.173 124.145 122.820 0.253 0.000 2.288 159 A HA 0.567 4.889 4.320 0.004 0.000 0.320 159 A C 1.095 178.816 177.584 0.230 0.000 1.217 159 A CA -0.879 51.276 52.037 0.196 0.000 0.840 159 A CB 0.939 20.025 19.000 0.142 0.000 1.179 159 A HN 0.222 nan 8.150 nan 0.000 0.504 160 K N 1.388 121.796 120.400 0.013 0.000 2.211 160 K HA -0.130 4.192 4.320 0.004 0.000 0.203 160 K C 0.760 177.415 176.600 0.093 0.000 1.050 160 K CA 1.545 57.744 56.287 -0.146 0.000 0.945 160 K CB 0.037 32.209 32.500 -0.546 0.000 0.732 160 K HN 0.872 nan 8.250 nan 0.000 0.451 161 N N 0.689 119.426 118.700 0.062 0.000 2.314 161 N HA 0.016 4.759 4.740 0.004 0.000 0.200 161 N C -0.086 175.505 175.510 0.135 0.000 1.135 161 N CA -0.042 53.051 53.050 0.071 0.000 0.835 161 N CB -0.072 38.424 38.487 0.015 0.000 0.989 161 N HN -0.062 nan 8.380 nan 0.000 0.478 162 A N 0.930 123.884 122.820 0.222 0.000 2.498 162 A HA 0.182 4.505 4.320 0.004 0.000 0.239 162 A C 0.658 178.386 177.584 0.240 0.000 1.068 162 A CA -0.511 51.666 52.037 0.232 0.000 0.766 162 A CB -0.081 19.090 19.000 0.285 0.000 1.003 162 A HN 0.567 nan 8.150 nan 0.000 0.497 163 M N 3.084 122.750 119.600 0.110 0.000 2.250 163 M HA 0.283 4.765 4.480 0.004 0.000 0.337 163 M C 0.879 177.086 176.300 -0.155 0.000 1.161 163 M CA 0.600 55.904 55.300 0.006 0.000 1.088 163 M CB 0.137 32.736 32.600 -0.001 0.000 1.639 163 M HN 0.827 nan 8.290 nan 0.000 0.447 164 G N 3.201 111.789 108.800 -0.352 0.000 2.484 164 G HA2 0.138 4.100 3.960 0.004 0.000 0.235 164 G HA3 0.138 4.100 3.960 0.004 0.000 0.235 164 G C 0.732 175.336 174.900 -0.495 0.000 1.282 164 G CA -0.331 44.291 45.100 -0.796 0.000 0.857 164 G HN 1.161 nan 8.290 nan 0.000 0.571 165 C N -0.154 118.819 119.300 -0.546 0.000 2.697 165 C HA 0.473 4.935 4.460 0.004 0.000 0.267 165 C C 0.465 175.373 174.990 -0.137 0.000 1.278 165 C CA -0.618 58.277 59.018 -0.205 0.000 1.708 165 C CB -1.334 26.353 27.740 -0.088 0.000 1.860 165 C HN 0.607 nan 8.230 nan 0.000 0.589 166 Q N 0.622 120.335 119.800 -0.144 0.000 2.305 166 Q HA 0.673 5.016 4.340 0.004 0.000 0.271 166 Q C -1.001 175.048 176.000 0.082 0.000 1.046 166 Q CA -0.432 55.360 55.803 -0.018 0.000 0.798 166 Q CB 1.198 29.925 28.738 -0.019 0.000 1.286 166 Q HN 0.539 nan 8.270 nan 0.000 0.435 167 I N 4.692 125.295 120.570 0.055 0.000 2.474 167 I HA 0.159 4.332 4.170 0.004 0.000 0.287 167 I C 0.303 176.449 176.117 0.049 0.000 1.048 167 I CA -0.387 60.936 61.300 0.040 0.000 1.383 167 I CB 0.517 38.524 38.000 0.012 0.000 1.412 167 I HN 0.560 nan 8.210 nan 0.000 0.531 179 E N 0.000 120.158 120.200 -0.070 0.000 2.725 179 E HA 0.000 4.352 4.350 0.004 0.000 0.291 179 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 179 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440