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 1zye_1_J DATA FIRST_RESID 2 DATA SEQUENCE PAVTQHAPYF KGTAVVSGEF KEISLDDFKG KYLVLFFYPL DFTFVCPTEI DATA SEQUENCE IAFSDKASEF HDVNCEVVAV SVDSHFSHLA WINTPRKNGG LGHMNIALLS DATA SEQUENCE DLTKQISRDY GVLLEGPGLA LRGLFIIDPN GVIKHLSVND LPVGRSVEET DATA SEQUENCE LRLVKAFQFV EA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.298 177.300 -0.004 0.000 1.155 2 P CA 0.000 62.986 63.100 -0.190 0.000 0.800 2 P CB 0.000 31.513 31.700 -0.311 0.000 0.726 3 A N 0.110 122.932 122.820 0.005 0.000 2.530 3 A HA 0.731 5.050 4.320 -0.001 0.000 0.288 3 A C -0.583 177.024 177.584 0.038 0.000 1.172 3 A CA -0.721 51.345 52.037 0.048 0.000 0.733 3 A CB 1.646 20.659 19.000 0.023 0.000 1.320 3 A HN 0.069 nan 8.150 nan 0.000 0.419 4 V N 2.231 122.169 119.914 0.040 0.000 2.242 4 V HA 0.394 4.513 4.120 -0.001 0.000 0.242 4 V C 0.508 176.602 176.094 -0.001 0.000 1.240 4 V CA 1.181 63.499 62.300 0.030 0.000 1.211 4 V CB -1.384 30.465 31.823 0.044 0.000 1.338 4 V HN 1.259 nan 8.190 nan 0.000 0.499 5 T N 0.033 114.566 114.554 -0.035 0.000 5.363 5 T HA -0.055 4.294 4.350 -0.001 0.000 0.282 5 T C 0.011 174.632 174.700 -0.130 0.000 1.934 5 T CA -0.572 61.484 62.100 -0.073 0.000 1.062 5 T CB -0.834 68.009 68.868 -0.042 0.000 0.487 5 T HN 0.546 nan 8.240 nan 0.000 0.262 6 Q N 0.866 120.596 119.800 -0.117 0.000 2.252 6 Q HA 0.494 4.833 4.340 -0.001 0.000 0.256 6 Q C -0.580 175.304 176.000 -0.194 0.000 1.020 6 Q CA -0.978 54.739 55.803 -0.145 0.000 0.913 6 Q CB 1.121 29.833 28.738 -0.043 0.000 1.286 6 Q HN 0.477 nan 8.270 nan 0.000 0.480 7 H N 0.081 119.136 119.070 -0.025 0.000 2.803 7 H HA 0.224 4.780 4.556 -0.001 0.000 0.330 7 H C -0.133 175.168 175.328 -0.045 0.000 1.057 7 H CA -0.122 55.913 56.048 -0.021 0.000 1.458 7 H CB 0.752 30.507 29.762 -0.011 0.000 1.470 7 H HN 0.673 nan 8.280 nan 0.000 0.560 8 A N 5.865 128.727 122.820 0.070 0.000 2.546 8 A HA 0.119 4.438 4.320 -0.001 0.000 0.243 8 A C -1.914 175.671 177.584 0.001 0.000 1.063 8 A CA -0.969 51.071 52.037 0.004 0.000 0.757 8 A CB -0.487 18.613 19.000 0.166 0.000 0.991 8 A HN 0.461 nan 8.150 nan 0.000 0.503 9 P HA -0.007 nan 4.420 nan 0.000 0.265 9 P C -0.170 177.232 177.300 0.169 0.000 1.187 9 P CA 0.317 63.349 63.100 -0.114 0.000 0.766 9 P CB 0.133 31.589 31.700 -0.407 0.000 0.820 10 Y N 4.449 124.788 120.300 0.064 0.000 2.757 10 Y HA 0.206 4.756 4.550 -0.001 0.000 0.344 10 Y C 0.115 176.156 175.900 0.234 0.000 1.263 10 Y CA 0.608 58.751 58.100 0.072 0.000 1.493 10 Y CB -0.025 38.434 38.460 -0.001 0.000 1.342 10 Y HN 0.332 nan 8.280 nan 0.000 0.627 11 F N 3.274 122.836 119.950 -0.646 0.000 2.628 11 F HA 0.679 5.205 4.527 -0.001 0.000 0.309 11 F C -1.591 173.861 175.800 -0.580 0.000 1.108 11 F CA -1.401 56.364 58.000 -0.391 0.000 0.971 11 F CB 1.456 40.376 39.000 -0.134 0.000 1.279 11 F HN 0.403 nan 8.300 nan 0.000 0.441 12 K N 1.681 122.029 120.400 -0.087 0.000 2.482 12 K HA 0.867 5.187 4.320 -0.001 0.000 0.257 12 K C -0.942 175.709 176.600 0.086 0.000 0.969 12 K CA -0.925 55.330 56.287 -0.053 0.000 0.842 12 K CB 2.554 35.079 32.500 0.041 0.000 1.359 12 K HN 1.434 nan 8.250 nan 0.000 0.441 13 G N 0.562 109.398 108.800 0.059 0.000 2.347 13 G HA2 0.077 4.036 3.960 -0.001 0.000 0.303 13 G HA3 0.077 4.036 3.960 -0.001 0.000 0.303 13 G C -1.421 173.472 174.900 -0.011 0.000 1.481 13 G CA -0.906 44.212 45.100 0.029 0.000 0.914 13 G HN 0.391 nan 8.290 nan 0.000 0.638 14 T N 0.887 115.382 114.554 -0.099 0.000 2.851 14 T HA 0.612 4.962 4.350 -0.001 0.000 0.298 14 T C 0.666 175.308 174.700 -0.097 0.000 0.977 14 T CA 0.942 62.923 62.100 -0.198 0.000 1.126 14 T CB 1.214 69.733 68.868 -0.581 0.000 0.916 14 T HN 1.443 nan 8.240 nan 0.000 0.529 15 A N 2.766 125.579 122.820 -0.011 0.000 2.350 15 A HA 0.737 5.056 4.320 -0.001 0.000 0.318 15 A C -0.419 177.260 177.584 0.158 0.000 1.132 15 A CA -0.763 51.324 52.037 0.082 0.000 0.811 15 A CB 1.295 20.345 19.000 0.083 0.000 1.313 15 A HN 0.631 nan 8.150 nan 0.000 0.454 16 V N 2.390 122.428 119.914 0.206 0.000 2.339 16 V HA 0.149 4.268 4.120 -0.001 0.000 0.261 16 V C 0.866 177.018 176.094 0.097 0.000 1.058 16 V CA 0.052 62.485 62.300 0.221 0.000 0.897 16 V CB 0.514 32.480 31.823 0.239 0.000 1.052 16 V HN 0.729 nan 8.190 nan 0.000 0.480 17 V N 3.548 123.509 119.914 0.079 0.000 2.426 17 V HA -0.033 4.086 4.120 -0.001 0.000 0.242 17 V C 1.743 177.847 176.094 0.017 0.000 1.036 17 V CA 1.864 64.192 62.300 0.047 0.000 1.044 17 V CB 0.971 32.826 31.823 0.052 0.000 0.688 17 V HN 0.840 nan 8.190 nan 0.000 0.462 18 S N -0.699 115.004 115.700 0.006 0.000 3.026 18 S HA 0.312 4.781 4.470 -0.001 0.000 0.169 18 S C 1.386 175.975 174.600 -0.017 0.000 0.680 18 S CA 0.497 58.695 58.200 -0.003 0.000 0.826 18 S CB 0.411 63.618 63.200 0.013 0.000 0.779 18 S HN 0.484 nan 8.310 nan 0.000 0.664 19 G N 1.166 109.950 108.800 -0.027 0.000 3.651 19 G HA2 0.437 4.397 3.960 -0.001 0.000 0.279 19 G HA3 0.437 4.397 3.960 -0.001 0.000 0.279 19 G C -0.310 174.502 174.900 -0.147 0.000 1.024 19 G CA -0.142 44.925 45.100 -0.054 0.000 0.813 19 G HN 0.351 nan 8.290 nan 0.000 0.518 20 E N -0.232 119.891 120.200 -0.129 0.000 2.299 20 E HA 0.531 4.880 4.350 -0.001 0.000 0.265 20 E C -1.082 175.467 176.600 -0.085 0.000 0.911 20 E CA -0.949 55.320 56.400 -0.218 0.000 0.789 20 E CB 1.863 31.492 29.700 -0.118 0.000 1.246 20 E HN 0.010 nan 8.360 nan 0.000 0.427 21 F N 1.717 121.646 119.950 -0.035 0.000 2.443 21 F HA 0.391 4.917 4.527 -0.001 0.000 0.353 21 F C 0.386 176.147 175.800 -0.066 0.000 1.101 21 F CA -0.391 57.565 58.000 -0.074 0.000 1.226 21 F CB 0.485 39.406 39.000 -0.131 0.000 1.140 21 F HN 0.184 nan 8.300 nan 0.000 0.557 22 K N 1.686 122.165 120.400 0.131 0.000 2.550 22 K HA 0.214 4.534 4.320 -0.001 0.000 0.252 22 K C -1.082 175.528 176.600 0.017 0.000 0.943 22 K CA -0.652 55.668 56.287 0.055 0.000 0.806 22 K CB 1.425 33.952 32.500 0.046 0.000 1.289 22 K HN 0.432 nan 8.250 nan 0.000 0.435 23 E N 3.986 124.185 120.200 -0.002 0.000 2.366 23 E HA 0.138 4.487 4.350 -0.001 0.000 0.266 23 E C -0.199 176.402 176.600 0.003 0.000 1.015 23 E CA 0.091 56.485 56.400 -0.010 0.000 0.906 23 E CB 0.438 30.131 29.700 -0.011 0.000 0.979 23 E HN 0.534 nan 8.360 nan 0.000 0.443 24 I N -0.491 120.095 120.570 0.027 0.000 2.647 24 I HA 0.563 4.732 4.170 -0.001 0.000 0.295 24 I C -0.242 175.880 176.117 0.009 0.000 1.078 24 I CA -0.717 60.610 61.300 0.046 0.000 1.048 24 I CB 2.283 40.379 38.000 0.160 0.000 1.239 24 I HN 0.315 nan 8.210 nan 0.000 0.421 25 S N 4.595 120.222 115.700 -0.122 0.000 2.704 25 S HA 0.473 4.942 4.470 -0.001 0.000 0.296 25 S C 0.426 174.627 174.600 -0.666 0.000 1.138 25 S CA -0.802 57.114 58.200 -0.474 0.000 0.875 25 S CB 1.805 64.811 63.200 -0.323 0.000 1.151 25 S HN 0.885 nan 8.310 nan 0.000 0.500 26 L N 1.101 121.560 121.223 -1.273 0.000 2.079 26 L HA -0.071 4.268 4.340 -0.001 0.000 0.210 26 L C 1.645 178.450 176.870 -0.109 0.000 1.081 26 L CA 2.171 56.555 54.840 -0.760 0.000 0.752 26 L CB -1.036 40.669 42.059 -0.589 0.000 0.896 26 L HN 0.777 nan 8.230 nan 0.000 0.433 27 D N -0.184 120.156 120.400 -0.099 0.000 2.149 27 D HA -0.194 4.445 4.640 -0.001 0.000 0.198 27 D C 1.567 177.832 176.300 -0.059 0.000 0.990 27 D CA 1.450 55.446 54.000 -0.008 0.000 0.839 27 D CB -0.343 40.474 40.800 0.028 0.000 0.948 27 D HN 0.436 nan 8.370 nan 0.000 0.460 28 D N -0.370 119.930 120.400 -0.168 0.000 2.357 28 D HA -0.145 4.495 4.640 -0.001 0.000 0.216 28 D C 0.991 176.968 176.300 -0.539 0.000 0.973 28 D CA 0.583 54.351 54.000 -0.387 0.000 0.912 28 D CB -0.322 40.134 40.800 -0.574 0.000 0.900 28 D HN 0.346 nan 8.370 nan 0.000 0.501 29 F N -0.186 119.747 119.950 -0.028 0.000 2.654 29 F HA 0.202 4.728 4.527 -0.001 0.000 0.303 29 F C 0.847 176.651 175.800 0.008 0.000 1.099 29 F CA -0.883 57.123 58.000 0.009 0.000 1.270 29 F CB 0.196 39.215 39.000 0.031 0.000 1.024 29 F HN -0.370 nan 8.300 nan 0.000 0.548 30 K N 1.064 121.520 120.400 0.093 0.000 2.491 30 K HA 0.278 4.597 4.320 -0.001 0.000 0.279 30 K C 1.286 177.920 176.600 0.057 0.000 1.026 30 K CA 1.199 57.522 56.287 0.061 0.000 1.070 30 K CB -0.093 32.422 32.500 0.025 0.000 0.887 30 K HN 0.425 nan 8.250 nan 0.000 0.481 31 G N 3.069 111.901 108.800 0.052 0.000 2.184 31 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.264 31 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.264 31 G C -0.336 174.620 174.900 0.093 0.000 0.975 31 G CA 0.832 45.966 45.100 0.056 0.000 0.642 31 G HN 0.580 nan 8.290 nan 0.000 0.536 32 K N -0.916 119.558 120.400 0.123 0.000 2.295 32 K HA 0.631 4.951 4.320 -0.001 0.000 0.239 32 K C -0.780 175.942 176.600 0.202 0.000 0.991 32 K CA -1.062 55.347 56.287 0.204 0.000 0.845 32 K CB 1.433 34.073 32.500 0.233 0.000 1.197 32 K HN 0.032 nan 8.250 nan 0.000 0.441 33 Y N 0.951 121.335 120.300 0.141 0.000 2.301 33 Y HA 0.290 4.840 4.550 -0.001 0.000 0.325 33 Y C 0.088 176.058 175.900 0.116 0.000 1.203 33 Y CA -0.312 57.866 58.100 0.131 0.000 1.255 33 Y CB 0.818 39.363 38.460 0.142 0.000 1.232 33 Y HN 0.222 nan 8.280 nan 0.000 0.501 34 L N 3.414 124.744 121.223 0.179 0.000 2.385 34 L HA 0.583 4.922 4.340 -0.001 0.000 0.273 34 L C -1.562 175.330 176.870 0.037 0.000 0.990 34 L CA -0.955 53.897 54.840 0.019 0.000 0.821 34 L CB 1.553 43.522 42.059 -0.151 0.000 1.279 34 L HN 0.339 nan 8.230 nan 0.000 0.412 35 V N 5.845 125.735 119.914 -0.040 0.000 2.293 35 V HA 0.285 4.404 4.120 -0.001 0.000 0.275 35 V C -0.227 175.788 176.094 -0.132 0.000 1.021 35 V CA -0.419 61.861 62.300 -0.033 0.000 0.815 35 V CB 1.511 33.277 31.823 -0.094 0.000 1.025 35 V HN 0.467 nan 8.190 nan 0.000 0.448 36 L N 7.749 128.909 121.223 -0.106 0.000 2.282 36 L HA 0.773 5.112 4.340 -0.001 0.000 0.288 36 L C -0.729 176.060 176.870 -0.135 0.000 1.033 36 L CA -0.043 54.615 54.840 -0.304 0.000 0.807 36 L CB 1.018 42.792 42.059 -0.475 0.000 1.209 36 L HN 0.574 nan 8.230 nan 0.000 0.423 37 F N 3.499 123.151 119.950 -0.496 0.000 2.591 37 F HA 0.740 5.266 4.527 -0.001 0.000 0.309 37 F C -1.869 173.700 175.800 -0.385 0.000 1.098 37 F CA -1.231 56.580 58.000 -0.315 0.000 0.937 37 F CB 1.034 39.821 39.000 -0.355 0.000 1.250 37 F HN 0.236 nan 8.300 nan 0.000 0.447 38 F N 3.272 123.144 119.950 -0.130 0.000 2.492 38 F HA 0.658 5.184 4.527 -0.001 0.000 0.327 38 F C -0.642 175.172 175.800 0.022 0.000 1.079 38 F CA -0.999 56.887 58.000 -0.188 0.000 0.967 38 F CB 1.844 40.780 39.000 -0.108 0.000 1.169 38 F HN 0.625 nan 8.300 nan 0.000 0.472 39 Y N 0.852 121.169 120.300 0.029 0.000 2.545 39 Y HA 0.665 5.214 4.550 -0.001 0.000 0.348 39 Y C -2.744 173.202 175.900 0.077 0.000 1.002 39 Y CA -3.103 55.048 58.100 0.086 0.000 1.039 39 Y CB 0.701 39.219 38.460 0.096 0.000 1.271 39 Y HN 0.237 nan 8.280 nan 0.000 0.467 40 P HA -0.098 nan 4.420 nan 0.000 0.199 40 P C -0.617 176.637 177.300 -0.076 0.000 1.085 40 P CA 1.579 64.689 63.100 0.017 0.000 0.924 40 P CB 0.295 32.038 31.700 0.071 0.000 0.736 41 L N -2.140 119.086 121.223 0.005 0.000 2.393 41 L HA 0.373 4.713 4.340 -0.001 0.000 0.260 41 L C -0.261 176.567 176.870 -0.070 0.000 1.002 41 L CA -1.197 53.605 54.840 -0.064 0.000 0.818 41 L CB 1.805 43.809 42.059 -0.092 0.000 1.369 41 L HN -0.127 nan 8.230 nan 0.000 0.412 42 D N 0.653 120.921 120.400 -0.219 0.000 2.361 42 D HA 0.217 4.856 4.640 -0.001 0.000 0.239 42 D C 0.323 176.009 176.300 -1.023 0.000 1.200 42 D CA 0.290 53.728 54.000 -0.938 0.000 0.915 42 D CB 0.446 40.777 40.800 -0.782 0.000 1.170 42 D HN 0.417 nan 8.370 nan 0.000 0.444 43 F N -2.082 116.791 119.950 -1.795 0.000 3.069 43 F HA -0.255 4.272 4.527 -0.001 0.000 0.285 43 F C 1.000 176.463 175.800 -0.561 0.000 0.827 43 F CA 0.769 58.231 58.000 -0.896 0.000 1.108 43 F CB -2.663 36.001 39.000 -0.560 0.000 1.252 43 F HN 0.199 nan 8.300 nan 0.000 0.483 44 T N -2.745 111.572 114.554 -0.395 0.000 2.909 44 T HA 0.540 4.890 4.350 -0.001 0.000 0.286 44 T C 0.959 175.547 174.700 -0.187 0.000 1.002 44 T CA -0.577 61.238 62.100 -0.475 0.000 1.074 44 T CB 1.022 69.740 68.868 -0.250 0.000 0.984 44 T HN 0.002 nan 8.240 nan 0.000 0.495 45 F N 1.154 121.197 119.950 0.155 0.000 2.293 45 F HA 0.077 4.604 4.527 -0.001 0.000 0.300 45 F C 2.255 178.147 175.800 0.152 0.000 1.086 45 F CA -0.012 58.083 58.000 0.158 0.000 1.375 45 F CB -1.155 37.913 39.000 0.113 0.000 1.045 45 F HN 0.392 nan 8.300 nan 0.000 0.516 46 V N -2.187 117.866 119.914 0.232 0.000 2.788 46 V HA -0.167 3.952 4.120 -0.001 0.000 0.251 46 V C 2.255 178.453 176.094 0.173 0.000 1.068 46 V CA 1.037 63.447 62.300 0.184 0.000 1.090 46 V CB -0.784 31.127 31.823 0.148 0.000 0.710 46 V HN 0.477 nan 8.190 nan 0.000 0.467 47 C N 0.748 120.174 119.300 0.209 0.000 2.475 47 C HA 0.037 4.497 4.460 -0.001 0.000 0.279 47 C C 0.812 175.877 174.990 0.124 0.000 1.322 47 C CA 1.169 60.317 59.018 0.217 0.000 1.734 47 C CB -1.252 26.697 27.740 0.349 0.000 2.005 47 C HN 0.510 nan 8.230 nan 0.000 0.495 48 P HA -0.102 nan 4.420 nan 0.000 0.219 48 P C 1.537 178.768 177.300 -0.116 0.000 1.150 48 P CA 2.371 65.399 63.100 -0.120 0.000 0.814 48 P CB -0.462 31.189 31.700 -0.082 0.000 0.787 49 T N -1.770 112.772 114.554 -0.019 0.000 2.746 49 T HA -0.186 4.164 4.350 -0.001 0.000 0.267 49 T C 1.959 176.648 174.700 -0.018 0.000 1.039 49 T CA 1.294 63.383 62.100 -0.018 0.000 1.142 49 T CB -0.870 68.006 68.868 0.013 0.000 0.866 49 T HN 0.146 nan 8.240 nan 0.000 0.444 50 E N 0.397 120.605 120.200 0.013 0.000 2.107 50 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 50 E C 2.214 178.873 176.600 0.098 0.000 0.982 50 E CA 0.936 57.364 56.400 0.047 0.000 0.809 50 E CB -0.219 29.534 29.700 0.089 0.000 0.756 50 E HN 0.686 nan 8.360 nan 0.000 0.459 51 I N 0.893 121.485 120.570 0.035 0.000 2.113 51 I HA -0.300 3.870 4.170 -0.001 0.000 0.238 51 I C 2.487 178.612 176.117 0.013 0.000 1.070 51 I CA 0.969 62.291 61.300 0.035 0.000 1.332 51 I CB -0.294 37.559 38.000 -0.244 0.000 1.044 51 I HN 0.133 nan 8.210 nan 0.000 0.402 52 I N 0.920 121.434 120.570 -0.093 0.000 2.113 52 I HA -0.420 3.750 4.170 -0.001 0.000 0.242 52 I C 2.829 178.933 176.117 -0.022 0.000 1.064 52 I CA 1.754 63.006 61.300 -0.080 0.000 1.320 52 I CB -0.564 37.372 38.000 -0.107 0.000 1.028 52 I HN 0.280 nan 8.210 nan 0.000 0.406 53 A N 0.493 123.295 122.820 -0.031 0.000 1.909 53 A HA -0.304 4.015 4.320 -0.001 0.000 0.221 53 A C 2.152 179.680 177.584 -0.093 0.000 1.223 53 A CA 2.268 54.259 52.037 -0.077 0.000 0.658 53 A CB -1.312 17.611 19.000 -0.128 0.000 0.831 53 A HN 0.402 nan 8.150 nan 0.000 0.462 54 F N -0.303 119.587 119.950 -0.100 0.000 2.146 54 F HA -0.108 4.418 4.527 -0.001 0.000 0.298 54 F C 3.001 178.791 175.800 -0.018 0.000 1.096 54 F CA 1.594 59.536 58.000 -0.096 0.000 1.275 54 F CB -0.492 38.361 39.000 -0.244 0.000 1.008 54 F HN 0.255 nan 8.300 nan 0.000 0.480 55 S N -0.144 115.654 115.700 0.163 0.000 2.387 55 S HA -0.219 4.250 4.470 -0.001 0.000 0.230 55 S C 1.798 176.455 174.600 0.096 0.000 1.035 55 S CA 1.932 60.187 58.200 0.091 0.000 1.014 55 S CB -0.428 62.773 63.200 0.001 0.000 0.836 55 S HN 0.298 nan 8.310 nan 0.000 0.466 56 D N 1.219 121.660 120.400 0.067 0.000 2.075 56 D HA -0.028 4.612 4.640 -0.001 0.000 0.196 56 D C 1.716 178.068 176.300 0.087 0.000 0.985 56 D CA 1.018 55.051 54.000 0.055 0.000 0.834 56 D CB -0.307 40.501 40.800 0.013 0.000 0.987 56 D HN 0.384 nan 8.370 nan 0.000 0.452 57 K N 1.292 121.746 120.400 0.090 0.000 2.643 57 K HA 0.126 4.445 4.320 -0.001 0.000 0.193 57 K C 1.640 178.437 176.600 0.328 0.000 1.027 57 K CA 0.162 56.529 56.287 0.133 0.000 1.033 57 K CB 0.005 32.548 32.500 0.072 0.000 0.827 57 K HN 0.040 nan 8.250 nan 0.000 0.500 58 A N 2.180 125.200 122.820 0.332 0.000 1.873 58 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 58 A C 2.433 180.399 177.584 0.637 0.000 1.193 58 A CA 2.507 54.825 52.037 0.468 0.000 0.629 58 A CB -0.726 18.494 19.000 0.366 0.000 0.826 58 A HN 0.457 nan 8.150 nan 0.000 0.447 59 S N -0.249 115.688 115.700 0.396 0.000 2.383 59 S HA -0.242 4.227 4.470 -0.001 0.000 0.229 59 S C 1.718 176.475 174.600 0.262 0.000 1.030 59 S CA 1.498 59.887 58.200 0.316 0.000 1.002 59 S CB -0.509 62.747 63.200 0.094 0.000 0.829 59 S HN 0.667 nan 8.310 nan 0.000 0.467 60 E N 0.611 120.897 120.200 0.142 0.000 2.097 60 E HA -0.140 4.209 4.350 -0.001 0.000 0.196 60 E C 1.511 178.049 176.600 -0.104 0.000 1.000 60 E CA 1.635 58.008 56.400 -0.045 0.000 0.804 60 E CB -0.268 29.316 29.700 -0.193 0.000 0.740 60 E HN 0.672 nan 8.360 nan 0.000 0.454 61 F N -0.594 119.397 119.950 0.069 0.000 2.128 61 F HA -0.113 4.413 4.527 -0.001 0.000 0.295 61 F C 2.272 178.062 175.800 -0.016 0.000 1.100 61 F CA 1.541 59.544 58.000 0.006 0.000 1.260 61 F CB -0.443 38.542 39.000 -0.024 0.000 1.009 61 F HN 0.112 nan 8.300 nan 0.000 0.476 62 H N -0.383 118.836 119.070 0.248 0.000 2.352 62 H HA -0.174 4.381 4.556 -0.001 0.000 0.299 62 H C 1.803 177.194 175.328 0.105 0.000 1.097 62 H CA 1.780 57.927 56.048 0.166 0.000 1.311 62 H CB -0.502 29.342 29.762 0.136 0.000 1.377 62 H HN 0.105 nan 8.280 nan 0.000 0.504 63 D N -0.001 120.509 120.400 0.183 0.000 2.104 63 D HA -0.125 4.514 4.640 -0.001 0.000 0.194 63 D C 1.794 178.124 176.300 0.050 0.000 0.994 63 D CA 1.600 55.653 54.000 0.088 0.000 0.830 63 D CB -0.390 40.433 40.800 0.039 0.000 0.959 63 D HN 0.374 nan 8.370 nan 0.000 0.452 64 V N -0.709 119.216 119.914 0.018 0.000 3.544 64 V HA 0.118 4.237 4.120 -0.001 0.000 0.304 64 V C 0.271 176.373 176.094 0.013 0.000 1.256 64 V CA 0.237 62.525 62.300 -0.020 0.000 1.232 64 V CB -1.391 30.378 31.823 -0.090 0.000 1.065 64 V HN 0.198 nan 8.190 nan 0.000 0.423 65 N N -0.830 117.919 118.700 0.082 0.000 2.727 65 N HA -0.223 4.517 4.740 -0.001 0.000 0.251 65 N C -0.749 174.876 175.510 0.191 0.000 1.040 65 N CA 0.995 54.127 53.050 0.135 0.000 0.712 65 N CB -1.744 36.830 38.487 0.144 0.000 0.912 65 N HN 0.875 nan 8.380 nan 0.000 0.545 66 C N 1.153 120.550 119.300 0.160 0.000 2.535 66 C HA 0.585 5.044 4.460 -0.001 0.000 0.319 66 C C -0.368 174.652 174.990 0.051 0.000 1.171 66 C CA -0.797 58.346 59.018 0.207 0.000 1.394 66 C CB 1.060 28.976 27.740 0.293 0.000 1.990 66 C HN 0.405 nan 8.230 nan 0.000 0.466 67 E N 2.683 122.935 120.200 0.085 0.000 2.283 67 E HA 0.567 4.917 4.350 -0.001 0.000 0.267 67 E C -0.874 175.664 176.600 -0.104 0.000 1.045 67 E CA -0.315 56.088 56.400 0.005 0.000 0.884 67 E CB 1.905 31.793 29.700 0.314 0.000 1.106 67 E HN 0.539 nan 8.360 nan 0.000 0.408 68 V N 1.748 121.584 119.914 -0.130 0.000 2.482 68 V HA 0.279 4.398 4.120 -0.001 0.000 0.295 68 V C -0.584 175.436 176.094 -0.124 0.000 1.026 68 V CA -0.836 61.348 62.300 -0.193 0.000 0.856 68 V CB 1.899 33.565 31.823 -0.263 0.000 1.001 68 V HN 0.414 nan 8.190 nan 0.000 0.424 69 V N 4.803 124.585 119.914 -0.220 0.000 2.487 69 V HA 0.964 5.083 4.120 -0.001 0.000 0.298 69 V C 0.101 175.906 176.094 -0.482 0.000 1.028 69 V CA -0.146 61.991 62.300 -0.272 0.000 0.860 69 V CB 1.652 33.323 31.823 -0.254 0.000 0.991 69 V HN 1.095 nan 8.190 nan 0.000 0.427 70 A N 5.457 127.950 122.820 -0.545 0.000 2.303 70 A HA 0.895 5.215 4.320 -0.001 0.000 0.317 70 A C -0.479 176.697 177.584 -0.681 0.000 1.149 70 A CA -0.162 51.266 52.037 -1.016 0.000 0.822 70 A CB 1.657 20.215 19.000 -0.737 0.000 1.131 70 A HN 2.025 nan 8.150 nan 0.000 0.493 71 V N 1.728 121.177 119.914 -0.774 0.000 2.888 71 V HA 0.851 4.970 4.120 -0.001 0.000 0.309 71 V C -0.475 175.253 176.094 -0.609 0.000 1.114 71 V CA 0.482 62.418 62.300 -0.606 0.000 0.940 71 V CB 2.145 33.457 31.823 -0.851 0.000 1.021 71 V HN 1.937 nan 8.190 nan 0.000 0.426 72 S N 3.726 119.153 115.700 -0.454 0.000 2.607 72 S HA 0.461 4.931 4.470 -0.001 0.000 0.273 72 S C 0.422 174.895 174.600 -0.211 0.000 1.148 72 S CA -0.012 57.892 58.200 -0.493 0.000 0.833 72 S CB 1.270 63.852 63.200 -1.030 0.000 1.130 72 S HN 2.117 nan 8.310 nan 0.000 0.470 73 V N -0.979 118.833 119.914 -0.171 0.000 3.488 73 V HA 0.194 4.314 4.120 -0.001 0.000 0.273 73 V C 0.218 176.231 176.094 -0.135 0.000 1.209 73 V CA 0.518 62.750 62.300 -0.113 0.000 1.179 73 V CB -1.646 30.128 31.823 -0.082 0.000 0.842 73 V HN 0.716 nan 8.190 nan 0.000 0.515 74 D N 1.752 122.034 120.400 -0.197 0.000 2.354 74 D HA 0.306 4.946 4.640 -0.001 0.000 0.247 74 D C 0.527 176.631 176.300 -0.327 0.000 1.138 74 D CA 0.621 54.478 54.000 -0.237 0.000 0.958 74 D CB 1.697 42.358 40.800 -0.232 0.000 1.144 74 D HN 0.581 nan 8.370 nan 0.000 0.458 75 S N 0.070 115.630 115.700 -0.234 0.000 2.593 75 S HA -0.007 4.462 4.470 -0.001 0.000 0.269 75 S C 1.353 175.750 174.600 -0.337 0.000 1.334 75 S CA -0.499 57.581 58.200 -0.201 0.000 1.015 75 S CB 0.670 63.810 63.200 -0.101 0.000 0.912 75 S HN 0.580 nan 8.310 nan 0.000 0.541 76 H N 0.824 119.726 119.070 -0.280 0.000 2.524 76 H HA 0.004 4.560 4.556 -0.001 0.000 0.282 76 H C 1.044 176.225 175.328 -0.245 0.000 1.016 76 H CA 0.773 56.620 56.048 -0.334 0.000 1.270 76 H CB -0.580 28.858 29.762 -0.540 0.000 1.394 76 H HN 0.649 nan 8.280 nan 0.000 0.568 77 F N 1.823 121.456 119.950 -0.528 0.000 2.128 77 F HA -0.107 4.419 4.527 -0.001 0.000 0.295 77 F C 2.899 178.749 175.800 0.083 0.000 1.100 77 F CA 1.113 59.035 58.000 -0.130 0.000 1.260 77 F CB -0.310 38.576 39.000 -0.190 0.000 1.009 77 F HN 0.092 nan 8.300 nan 0.000 0.476 78 S N -0.962 114.864 115.700 0.210 0.000 2.359 78 S HA -0.239 4.230 4.470 -0.001 0.000 0.224 78 S C 1.878 176.680 174.600 0.337 0.000 1.035 78 S CA 1.394 59.770 58.200 0.293 0.000 1.018 78 S CB -0.462 62.850 63.200 0.185 0.000 0.876 78 S HN 0.349 nan 8.310 nan 0.000 0.448 79 H N 0.722 119.894 119.070 0.170 0.000 2.289 79 H HA -0.085 4.471 4.556 -0.001 0.000 0.294 79 H C 2.084 177.545 175.328 0.223 0.000 1.095 79 H CA 1.372 57.535 56.048 0.191 0.000 1.256 79 H CB -0.962 28.897 29.762 0.162 0.000 1.359 79 H HN 0.193 nan 8.280 nan 0.000 0.487 80 L N 0.592 122.044 121.223 0.382 0.000 1.970 80 L HA -0.142 4.197 4.340 -0.001 0.000 0.212 80 L C 2.566 179.614 176.870 0.297 0.000 1.071 80 L CA 2.065 57.085 54.840 0.301 0.000 0.751 80 L CB -1.349 40.894 42.059 0.305 0.000 0.889 80 L HN 0.278 nan 8.230 nan 0.000 0.432 81 A N -1.726 121.313 122.820 0.365 0.000 1.958 81 A HA -0.310 4.009 4.320 -0.001 0.000 0.221 81 A C 2.155 180.050 177.584 0.518 0.000 1.178 81 A CA 2.095 54.389 52.037 0.428 0.000 0.642 81 A CB -1.346 17.955 19.000 0.501 0.000 0.816 81 A HN 0.712 nan 8.150 nan 0.000 0.453 82 W N 0.125 121.513 121.300 0.147 0.000 2.409 82 W HA 0.002 4.661 4.660 -0.001 0.000 0.299 82 W C 1.988 178.494 176.519 -0.021 0.000 1.203 82 W CA 0.755 58.025 57.345 -0.125 0.000 1.298 82 W CB -0.682 28.467 29.460 -0.519 0.000 1.127 82 W HN 0.323 nan 8.180 nan 0.000 0.528 83 I N 1.120 121.780 120.570 0.151 0.000 2.163 83 I HA -0.389 3.781 4.170 -0.001 0.000 0.243 83 I C 1.582 177.740 176.117 0.068 0.000 1.085 83 I CA 1.568 62.882 61.300 0.024 0.000 1.347 83 I CB -0.632 37.385 38.000 0.029 0.000 1.044 83 I HN -0.101 nan 8.210 nan 0.000 0.408 84 N N 0.347 119.131 118.700 0.141 0.000 2.515 84 N HA -0.011 4.728 4.740 -0.001 0.000 0.191 84 N C 0.045 175.650 175.510 0.158 0.000 1.182 84 N CA 0.464 53.595 53.050 0.135 0.000 0.879 84 N CB -0.198 38.375 38.487 0.143 0.000 0.984 84 N HN 0.249 nan 8.380 nan 0.000 0.453 85 T N 2.712 117.382 114.554 0.194 0.000 2.771 85 T HA 0.295 4.645 4.350 -0.001 0.000 0.291 85 T C -2.501 172.264 174.700 0.109 0.000 0.954 85 T CA -1.345 60.879 62.100 0.206 0.000 1.045 85 T CB 1.868 70.959 68.868 0.372 0.000 0.917 85 T HN -0.049 nan 8.240 nan 0.000 0.484 86 P HA 0.247 nan 4.420 nan 0.000 0.271 86 P C 0.783 178.109 177.300 0.044 0.000 1.216 86 P CA -0.383 62.751 63.100 0.056 0.000 0.771 86 P CB 0.684 32.419 31.700 0.058 0.000 0.864 87 R N 2.625 123.129 120.500 0.007 0.000 2.140 87 R HA -0.255 4.084 4.340 -0.001 0.000 0.250 87 R C 2.045 178.362 176.300 0.027 0.000 1.150 87 R CA 1.695 57.790 56.100 -0.009 0.000 0.966 87 R CB -0.396 29.888 30.300 -0.026 0.000 0.869 87 R HN 0.516 nan 8.270 nan 0.000 0.445 88 K N 0.917 121.337 120.400 0.034 0.000 2.097 88 K HA -0.188 4.132 4.320 -0.001 0.000 0.214 88 K C 0.182 176.821 176.600 0.065 0.000 1.052 88 K CA 1.835 58.148 56.287 0.043 0.000 0.932 88 K CB -0.125 32.399 32.500 0.040 0.000 0.716 88 K HN 0.344 nan 8.250 nan 0.000 0.455 89 N N -0.390 118.363 118.700 0.089 0.000 2.671 89 N HA 0.113 4.852 4.740 -0.001 0.000 0.303 89 N C 0.474 176.091 175.510 0.177 0.000 1.351 89 N CA 0.585 53.706 53.050 0.119 0.000 0.991 89 N CB 1.172 39.731 38.487 0.120 0.000 1.307 89 N HN 0.412 nan 8.380 nan 0.000 0.512 90 G N -0.116 108.783 108.800 0.165 0.000 2.212 90 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.266 90 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.266 90 G C 0.623 175.671 174.900 0.246 0.000 0.978 90 G CA 0.218 45.458 45.100 0.233 0.000 0.632 90 G HN 0.655 nan 8.290 nan 0.000 0.537 91 G N -0.938 107.959 108.800 0.161 0.000 2.529 91 G HA2 0.494 4.454 3.960 -0.001 0.000 0.277 91 G HA3 0.494 4.454 3.960 -0.001 0.000 0.277 91 G C 1.141 175.797 174.900 -0.405 0.000 1.383 91 G CA 0.093 45.185 45.100 -0.013 0.000 1.050 91 G HN 0.544 nan 8.290 nan 0.000 0.526 92 L N -0.274 120.608 121.223 -0.569 0.000 2.537 92 L HA 0.283 4.622 4.340 -0.001 0.000 0.224 92 L C 1.814 178.526 176.870 -0.264 0.000 1.065 92 L CA 0.655 55.151 54.840 -0.573 0.000 0.860 92 L CB -0.538 41.056 42.059 -0.774 0.000 1.086 92 L HN 0.984 nan 8.230 nan 0.000 0.482 93 G N 0.286 108.998 108.800 -0.147 0.000 2.641 93 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.254 93 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.254 93 G C -0.194 174.693 174.900 -0.021 0.000 1.315 93 G CA 0.312 45.388 45.100 -0.040 0.000 0.907 93 G HN 0.517 nan 8.290 nan 0.000 0.572 94 H N -0.614 118.427 119.070 -0.048 0.000 3.064 94 H HA 0.423 4.979 4.556 -0.001 0.000 0.329 94 H C 0.564 175.862 175.328 -0.050 0.000 1.020 94 H CA 1.312 57.337 56.048 -0.038 0.000 1.402 94 H CB 0.314 30.060 29.762 -0.026 0.000 1.379 94 H HN 0.708 nan 8.280 nan 0.000 0.594 95 M N 4.240 123.441 119.600 -0.666 0.000 2.393 95 M HA 0.292 4.771 4.480 -0.001 0.000 0.316 95 M C -0.321 175.685 176.300 -0.490 0.000 1.087 95 M CA -0.289 54.751 55.300 -0.433 0.000 0.937 95 M CB 1.583 34.028 32.600 -0.258 0.000 1.668 95 M HN 0.692 nan 8.290 nan 0.000 0.438 96 N N 3.925 122.500 118.700 -0.209 0.000 2.205 96 N HA 0.277 5.017 4.740 -0.001 0.000 0.201 96 N C -0.604 174.931 175.510 0.042 0.000 1.128 96 N CA 0.298 53.310 53.050 -0.063 0.000 0.867 96 N CB 0.238 38.755 38.487 0.050 0.000 0.996 96 N HN 0.683 nan 8.380 nan 0.000 0.503 97 I N -2.537 118.039 120.570 0.010 0.000 2.797 97 I HA 0.717 4.887 4.170 -0.001 0.000 0.307 97 I C -0.127 175.986 176.117 -0.007 0.000 1.033 97 I CA -1.422 59.905 61.300 0.045 0.000 1.071 97 I CB 1.714 39.737 38.000 0.039 0.000 1.255 97 I HN -0.287 nan 8.210 nan 0.000 0.445 98 A N 4.298 127.130 122.820 0.019 0.000 2.440 98 A HA 0.545 4.864 4.320 -0.001 0.000 0.251 98 A C -0.594 176.945 177.584 -0.074 0.000 1.089 98 A CA -0.168 51.873 52.037 0.007 0.000 0.779 98 A CB 0.256 19.302 19.000 0.078 0.000 1.022 98 A HN 0.587 nan 8.150 nan 0.000 0.492 99 L N 3.179 124.360 121.223 -0.071 0.000 2.301 99 L HA 0.351 4.691 4.340 -0.001 0.000 0.278 99 L C -0.413 176.448 176.870 -0.016 0.000 1.022 99 L CA -0.247 54.491 54.840 -0.169 0.000 0.854 99 L CB 1.030 42.912 42.059 -0.295 0.000 1.226 99 L HN 0.698 nan 8.230 nan 0.000 0.429 100 L N 2.768 123.958 121.223 -0.055 0.000 2.305 100 L HA 0.456 4.795 4.340 -0.001 0.000 0.281 100 L C 0.419 177.374 176.870 0.143 0.000 1.085 100 L CA 0.464 55.310 54.840 0.010 0.000 0.813 100 L CB 1.485 43.446 42.059 -0.163 0.000 1.157 100 L HN 0.568 nan 8.230 nan 0.000 0.436 101 S N 2.796 118.560 115.700 0.107 0.000 2.475 101 S HA 0.247 4.716 4.470 -0.001 0.000 0.281 101 S C -0.152 174.426 174.600 -0.037 0.000 1.198 101 S CA -0.521 57.668 58.200 -0.019 0.000 1.063 101 S CB 0.308 63.483 63.200 -0.041 0.000 0.972 101 S HN 0.700 nan 8.310 nan 0.000 0.486 102 D N 5.043 125.406 120.400 -0.062 0.000 3.088 102 D HA 0.197 4.836 4.640 -0.001 0.000 0.310 102 D C 1.306 177.585 176.300 -0.035 0.000 1.351 102 D CA -0.239 53.741 54.000 -0.033 0.000 0.921 102 D CB -0.354 40.438 40.800 -0.013 0.000 1.045 102 D HN 0.570 nan 8.370 nan 0.000 0.504 103 L N 0.179 121.382 121.223 -0.033 0.000 2.043 103 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 103 L C 1.967 178.827 176.870 -0.017 0.000 1.075 103 L CA 1.890 56.712 54.840 -0.031 0.000 0.752 103 L CB -0.344 41.712 42.059 -0.005 0.000 0.891 103 L HN 0.353 nan 8.230 nan 0.000 0.432 104 T N -4.341 110.213 114.554 -0.000 0.000 3.160 104 T HA -0.065 4.284 4.350 -0.001 0.000 0.257 104 T C 1.104 175.807 174.700 0.004 0.000 1.147 104 T CA 0.436 62.539 62.100 0.006 0.000 1.064 104 T CB -0.067 68.813 68.868 0.019 0.000 0.949 104 T HN 0.331 nan 8.240 nan 0.000 0.526 105 K N -0.671 119.727 120.400 -0.002 0.000 3.495 105 K HA -0.245 4.074 4.320 -0.001 0.000 0.315 105 K C 1.534 178.140 176.600 0.011 0.000 1.301 105 K CA 1.070 57.354 56.287 -0.005 0.000 0.985 105 K CB -0.994 31.497 32.500 -0.015 0.000 1.244 105 K HN 0.273 nan 8.250 nan 0.000 0.433 106 Q N 0.277 120.095 119.800 0.030 0.000 2.123 106 Q HA 0.025 4.364 4.340 -0.001 0.000 0.199 106 Q C 1.875 177.926 176.000 0.085 0.000 0.966 106 Q CA 1.477 57.310 55.803 0.050 0.000 0.845 106 Q CB 0.088 28.862 28.738 0.060 0.000 0.907 106 Q HN 0.552 nan 8.270 nan 0.000 0.439 107 I N 0.110 120.746 120.570 0.109 0.000 2.233 107 I HA -0.216 3.954 4.170 -0.001 0.000 0.243 107 I C 2.088 178.319 176.117 0.191 0.000 1.093 107 I CA 0.946 62.357 61.300 0.186 0.000 1.380 107 I CB -0.267 37.808 38.000 0.125 0.000 1.067 107 I HN 0.013 nan 8.210 nan 0.000 0.413 108 S N 0.542 116.294 115.700 0.087 0.000 2.419 108 S HA -0.190 4.280 4.470 -0.001 0.000 0.233 108 S C 1.980 176.508 174.600 -0.119 0.000 1.016 108 S CA 1.123 59.230 58.200 -0.154 0.000 0.974 108 S CB -0.397 62.725 63.200 -0.129 0.000 0.786 108 S HN 0.380 nan 8.310 nan 0.000 0.492 109 R N 1.514 121.996 120.500 -0.029 0.000 2.062 109 R HA -0.112 4.227 4.340 -0.001 0.000 0.231 109 R C 1.387 177.672 176.300 -0.025 0.000 1.136 109 R CA 1.790 57.873 56.100 -0.028 0.000 0.948 109 R CB -0.324 29.971 30.300 -0.009 0.000 0.845 109 R HN 0.179 nan 8.270 nan 0.000 0.430 110 D N -0.577 119.831 120.400 0.014 0.000 2.221 110 D HA -0.171 4.468 4.640 -0.001 0.000 0.204 110 D C 1.126 177.308 176.300 -0.197 0.000 0.982 110 D CA 1.229 55.201 54.000 -0.046 0.000 0.857 110 D CB -0.079 40.732 40.800 0.018 0.000 0.934 110 D HN 0.364 nan 8.370 nan 0.000 0.475 111 Y N -0.319 119.873 120.300 -0.181 0.000 2.466 111 Y HA 0.261 4.810 4.550 -0.001 0.000 0.272 111 Y C 1.624 177.436 175.900 -0.147 0.000 1.169 111 Y CA 0.324 58.258 58.100 -0.277 0.000 1.285 111 Y CB 0.417 38.613 38.460 -0.440 0.000 1.078 111 Y HN -0.021 nan 8.280 nan 0.000 0.523 112 G N 0.832 109.603 108.800 -0.049 0.000 2.272 112 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.280 112 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.280 112 G C 0.518 175.395 174.900 -0.038 0.000 1.067 112 G CA 0.642 45.720 45.100 -0.035 0.000 0.902 112 G HN 0.645 nan 8.290 nan 0.000 0.500 113 V N -2.924 116.910 119.914 -0.133 0.000 3.346 113 V HA 0.652 4.771 4.120 -0.001 0.000 0.309 113 V C 0.711 176.708 176.094 -0.162 0.000 1.457 113 V CA 0.279 62.476 62.300 -0.171 0.000 1.069 113 V CB 0.675 32.303 31.823 -0.325 0.000 0.944 113 V HN 0.758 nan 8.190 nan 0.000 0.449 114 L N 2.359 123.503 121.223 -0.131 0.000 2.295 114 L HA 0.544 4.884 4.340 -0.001 0.000 0.288 114 L C -0.166 176.669 176.870 -0.058 0.000 1.079 114 L CA -0.404 54.379 54.840 -0.095 0.000 0.830 114 L CB 0.622 42.634 42.059 -0.078 0.000 1.200 114 L HN 0.170 nan 8.230 nan 0.000 0.438 115 L N 5.766 126.960 121.223 -0.049 0.000 2.638 115 L HA 0.074 4.414 4.340 -0.001 0.000 0.273 115 L C 1.605 178.457 176.870 -0.029 0.000 1.147 115 L CA 0.707 55.527 54.840 -0.032 0.000 0.941 115 L CB -0.179 41.865 42.059 -0.024 0.000 1.251 115 L HN 0.667 nan 8.230 nan 0.000 0.479 116 E N 2.758 122.943 120.200 -0.026 0.000 2.110 116 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 116 E C 1.855 178.443 176.600 -0.019 0.000 0.988 116 E CA 1.087 57.474 56.400 -0.022 0.000 0.804 116 E CB 0.095 29.783 29.700 -0.019 0.000 0.745 116 E HN 0.876 nan 8.360 nan 0.000 0.458 117 G N 2.791 111.581 108.800 -0.016 0.000 2.777 117 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.217 117 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.217 117 G C -0.664 174.228 174.900 -0.014 0.000 1.295 117 G CA 1.317 46.409 45.100 -0.013 0.000 0.800 117 G HN 0.326 nan 8.290 nan 0.000 0.637 118 P HA 0.158 nan 4.420 nan 0.000 0.227 118 P C 0.997 178.284 177.300 -0.023 0.000 1.161 118 P CA 1.364 64.454 63.100 -0.017 0.000 0.788 118 P CB -0.014 31.677 31.700 -0.015 0.000 0.822 119 G N 0.296 109.080 108.800 -0.026 0.000 2.255 119 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.239 119 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.239 119 G C -0.281 174.595 174.900 -0.039 0.000 1.083 119 G CA 0.140 45.222 45.100 -0.031 0.000 0.826 119 G HN 0.556 nan 8.290 nan 0.000 0.493 120 L N -3.392 117.807 121.223 -0.040 0.000 2.403 120 L HA 0.999 5.339 4.340 -0.001 0.000 0.253 120 L C 0.133 176.974 176.870 -0.050 0.000 1.045 120 L CA -0.878 53.933 54.840 -0.049 0.000 0.845 120 L CB 1.405 43.437 42.059 -0.046 0.000 1.447 120 L HN 0.824 nan 8.230 nan 0.000 0.411 121 A N 1.383 124.171 122.820 -0.054 0.000 2.302 121 A HA 0.682 5.001 4.320 -0.001 0.000 0.285 121 A C -0.142 177.430 177.584 -0.020 0.000 1.105 121 A CA -0.621 51.379 52.037 -0.062 0.000 0.816 121 A CB 0.770 19.745 19.000 -0.043 0.000 1.067 121 A HN 0.729 nan 8.150 nan 0.000 0.489 122 L N 0.670 121.873 121.223 -0.034 0.000 2.439 122 L HA 0.333 4.672 4.340 -0.001 0.000 0.259 122 L C 0.784 177.694 176.870 0.067 0.000 1.129 122 L CA -0.507 54.339 54.840 0.010 0.000 0.803 122 L CB 0.663 42.715 42.059 -0.013 0.000 1.161 122 L HN 0.724 nan 8.230 nan 0.000 0.462 123 R N 1.254 121.814 120.500 0.098 0.000 3.247 123 R HA 0.159 4.499 4.340 -0.001 0.000 0.212 123 R C 0.056 176.433 176.300 0.129 0.000 1.604 123 R CA -0.274 55.925 56.100 0.165 0.000 1.279 123 R CB -0.353 30.045 30.300 0.163 0.000 1.277 123 R HN 0.665 nan 8.270 nan 0.000 0.669 124 G N 1.503 110.396 108.800 0.154 0.000 2.389 124 G HA2 0.533 4.492 3.960 -0.001 0.000 0.317 124 G HA3 0.533 4.492 3.960 -0.001 0.000 0.317 124 G C -1.137 173.844 174.900 0.136 0.000 1.137 124 G CA -0.545 44.579 45.100 0.039 0.000 0.870 124 G HN 0.370 nan 8.290 nan 0.000 0.496 125 L N 0.970 122.086 121.223 -0.179 0.000 2.436 125 L HA 0.751 5.091 4.340 -0.001 0.000 0.268 125 L C -1.585 175.067 176.870 -0.362 0.000 0.974 125 L CA -0.928 53.886 54.840 -0.044 0.000 0.826 125 L CB 1.765 43.870 42.059 0.075 0.000 1.291 125 L HN 0.458 nan 8.230 nan 0.000 0.406 126 F N 4.828 124.864 119.950 0.143 0.000 2.520 126 F HA 0.539 5.065 4.527 -0.001 0.000 0.322 126 F C -0.104 175.780 175.800 0.140 0.000 1.103 126 F CA -0.569 57.513 58.000 0.138 0.000 0.926 126 F CB 1.963 41.064 39.000 0.168 0.000 1.154 126 F HN 0.163 nan 8.300 nan 0.000 0.453 127 I N 4.848 125.625 120.570 0.345 0.000 2.330 127 I HA 0.367 4.536 4.170 -0.001 0.000 0.286 127 I C -0.715 175.506 176.117 0.173 0.000 1.025 127 I CA -0.271 61.195 61.300 0.277 0.000 1.197 127 I CB 0.754 38.953 38.000 0.333 0.000 1.358 127 I HN 0.423 nan 8.210 nan 0.000 0.467 128 I N 5.617 126.266 120.570 0.131 0.000 2.377 128 I HA 0.229 4.398 4.170 -0.001 0.000 0.293 128 I C -0.049 175.994 176.117 -0.122 0.000 0.987 128 I CA -0.732 60.587 61.300 0.031 0.000 1.185 128 I CB 1.443 39.483 38.000 0.066 0.000 1.341 128 I HN 0.536 nan 8.210 nan 0.000 0.455 129 D N 7.364 127.601 120.400 -0.271 0.000 2.383 129 D HA 0.209 4.849 4.640 -0.001 0.000 0.248 129 D C -1.896 174.161 176.300 -0.405 0.000 1.170 129 D CA -2.135 51.483 54.000 -0.638 0.000 0.977 129 D CB 0.416 40.897 40.800 -0.532 0.000 1.120 129 D HN 0.178 nan 8.370 nan 0.000 0.481 130 P HA -0.180 nan 4.420 nan 0.000 0.219 130 P C 0.151 177.423 177.300 -0.047 0.000 1.144 130 P CA 1.287 64.301 63.100 -0.144 0.000 0.806 130 P CB -0.043 31.609 31.700 -0.080 0.000 0.771 131 N N -1.364 117.304 118.700 -0.053 0.000 2.336 131 N HA 0.205 4.945 4.740 -0.001 0.000 0.189 131 N C 0.991 176.559 175.510 0.097 0.000 1.113 131 N CA 0.745 53.812 53.050 0.029 0.000 0.858 131 N CB -0.163 38.347 38.487 0.038 0.000 0.970 131 N HN 0.092 nan 8.380 nan 0.000 0.471 132 G N -0.060 108.773 108.800 0.054 0.000 2.171 132 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.238 132 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.238 132 G C -0.421 174.534 174.900 0.092 0.000 1.039 132 G CA -0.128 45.040 45.100 0.113 0.000 0.759 132 G HN 0.145 nan 8.290 nan 0.000 0.501 133 V N 1.178 121.062 119.914 -0.050 0.000 2.435 133 V HA 0.652 4.772 4.120 -0.001 0.000 0.290 133 V C 0.745 176.778 176.094 -0.101 0.000 1.030 133 V CA -0.568 61.634 62.300 -0.164 0.000 0.881 133 V CB 1.666 33.342 31.823 -0.245 0.000 0.983 133 V HN 0.737 nan 8.190 nan 0.000 0.445 134 I N 4.270 124.804 120.570 -0.060 0.000 2.471 134 I HA 0.350 4.520 4.170 -0.001 0.000 0.286 134 I C 0.820 176.901 176.117 -0.059 0.000 1.079 134 I CA 0.600 61.908 61.300 0.014 0.000 1.398 134 I CB 0.627 38.707 38.000 0.133 0.000 1.403 134 I HN 0.465 nan 8.210 nan 0.000 0.530 135 K N 4.743 125.062 120.400 -0.135 0.000 2.367 135 K HA 0.160 4.479 4.320 -0.001 0.000 0.195 135 K C -0.171 176.332 176.600 -0.161 0.000 1.060 135 K CA 0.289 56.359 56.287 -0.361 0.000 1.022 135 K CB -0.135 31.754 32.500 -1.018 0.000 0.894 135 K HN 0.882 nan 8.250 nan 0.000 0.540 136 H N -0.098 118.938 119.070 -0.056 0.000 3.038 136 H HA 0.462 5.017 4.556 -0.001 0.000 0.362 136 H C -1.782 173.603 175.328 0.095 0.000 1.167 136 H CA -1.099 55.012 56.048 0.105 0.000 1.197 136 H CB 1.089 31.005 29.762 0.257 0.000 1.840 136 H HN -0.072 nan 8.280 nan 0.000 0.540 137 L N 1.438 122.258 121.223 -0.672 0.000 2.409 137 L HA 0.835 5.174 4.340 -0.001 0.000 0.262 137 L C -1.072 175.320 176.870 -0.798 0.000 0.992 137 L CA -0.707 53.692 54.840 -0.734 0.000 0.817 137 L CB 2.230 44.005 42.059 -0.473 0.000 1.350 137 L HN 0.499 nan 8.230 nan 0.000 0.411 138 S N 1.063 116.433 115.700 -0.550 0.000 2.500 138 S HA 0.891 5.361 4.470 -0.001 0.000 0.301 138 S C -0.788 173.684 174.600 -0.213 0.000 1.092 138 S CA -0.628 57.430 58.200 -0.236 0.000 1.030 138 S CB 2.011 65.206 63.200 -0.008 0.000 1.031 138 S HN 0.516 nan 8.310 nan 0.000 0.483 139 V N 3.939 123.780 119.914 -0.122 0.000 2.525 139 V HA 0.493 4.613 4.120 -0.001 0.000 0.299 139 V C -0.830 175.253 176.094 -0.018 0.000 1.034 139 V CA -0.953 61.302 62.300 -0.075 0.000 0.863 139 V CB 1.809 33.585 31.823 -0.078 0.000 0.999 139 V HN 0.756 nan 8.190 nan 0.000 0.423 140 N N 2.029 120.738 118.700 0.015 0.000 2.417 140 N HA 0.355 5.094 4.740 -0.001 0.000 0.300 140 N C -0.589 174.942 175.510 0.036 0.000 1.102 140 N CA -0.622 52.447 53.050 0.032 0.000 0.886 140 N CB 1.821 40.341 38.487 0.054 0.000 1.203 140 N HN 0.731 nan 8.380 nan 0.000 0.496 141 D N 0.712 121.131 120.400 0.032 0.000 2.419 141 D HA -0.006 4.633 4.640 -0.001 0.000 0.236 141 D C 1.563 177.893 176.300 0.050 0.000 1.165 141 D CA 0.031 54.051 54.000 0.034 0.000 0.882 141 D CB 0.813 41.630 40.800 0.029 0.000 1.201 141 D HN 0.381 nan 8.370 nan 0.000 0.443 142 L N 2.900 124.152 121.223 0.050 0.000 2.054 142 L HA -0.193 4.146 4.340 -0.001 0.000 0.220 142 L C -0.589 176.328 176.870 0.078 0.000 1.081 142 L CA 1.316 56.195 54.840 0.065 0.000 0.780 142 L CB -1.497 40.592 42.059 0.051 0.000 0.893 142 L HN 0.562 nan 8.230 nan 0.000 0.438 143 P HA 0.126 nan 4.420 nan 0.000 0.258 143 P C -0.439 176.908 177.300 0.078 0.000 1.416 143 P CA 0.525 63.671 63.100 0.077 0.000 0.927 143 P CB 0.396 32.137 31.700 0.069 0.000 1.444 144 V N 0.054 120.015 119.914 0.078 0.000 2.525 144 V HA 0.579 4.698 4.120 -0.001 0.000 0.299 144 V C 0.720 176.862 176.094 0.080 0.000 1.034 144 V CA -0.813 61.529 62.300 0.070 0.000 0.863 144 V CB 1.819 33.675 31.823 0.054 0.000 0.999 144 V HN 0.099 nan 8.190 nan 0.000 0.423 145 G N 3.569 112.415 108.800 0.075 0.000 2.467 145 G HA2 0.495 4.455 3.960 -0.001 0.000 0.257 145 G HA3 0.495 4.455 3.960 -0.001 0.000 0.257 145 G C -0.186 174.751 174.900 0.062 0.000 1.227 145 G CA -0.391 44.756 45.100 0.079 0.000 0.835 145 G HN 0.648 nan 8.290 nan 0.000 0.556 146 R N -0.071 120.474 120.500 0.074 0.000 2.615 146 R HA 0.350 4.689 4.340 -0.001 0.000 0.270 146 R C 0.727 177.028 176.300 0.001 0.000 1.081 146 R CA -0.057 56.080 56.100 0.061 0.000 1.154 146 R CB 0.876 31.243 30.300 0.112 0.000 1.063 146 R HN 0.493 nan 8.270 nan 0.000 0.519 147 S N 1.570 117.258 115.700 -0.021 0.000 2.400 147 S HA 0.082 4.552 4.470 -0.001 0.000 0.295 147 S C 1.257 175.762 174.600 -0.158 0.000 1.113 147 S CA -0.818 57.334 58.200 -0.080 0.000 1.064 147 S CB 0.604 63.772 63.200 -0.054 0.000 0.990 147 S HN 0.439 nan 8.310 nan 0.000 0.502 148 V N 5.122 124.839 119.914 -0.329 0.000 2.392 148 V HA -0.110 4.009 4.120 -0.001 0.000 0.249 148 V C 2.676 178.624 176.094 -0.244 0.000 1.059 148 V CA 1.758 63.710 62.300 -0.580 0.000 1.051 148 V CB -0.740 30.621 31.823 -0.770 0.000 0.658 148 V HN 0.722 nan 8.190 nan 0.000 0.455 149 E N 0.116 120.206 120.200 -0.184 0.000 2.058 149 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 149 E C 2.266 178.802 176.600 -0.107 0.000 0.997 149 E CA 1.653 57.969 56.400 -0.140 0.000 0.801 149 E CB -0.279 29.351 29.700 -0.117 0.000 0.746 149 E HN 0.686 nan 8.360 nan 0.000 0.450 150 E N 0.074 120.224 120.200 -0.083 0.000 2.077 150 E HA -0.110 4.239 4.350 -0.001 0.000 0.193 150 E C 1.944 178.519 176.600 -0.041 0.000 0.989 150 E CA 1.799 58.162 56.400 -0.062 0.000 0.800 150 E CB -0.399 29.275 29.700 -0.044 0.000 0.746 150 E HN 0.134 nan 8.360 nan 0.000 0.452 151 T N 0.937 115.500 114.554 0.016 0.000 2.821 151 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 151 T C 1.712 176.525 174.700 0.189 0.000 1.046 151 T CA 1.147 63.322 62.100 0.126 0.000 1.139 151 T CB -0.350 68.675 68.868 0.263 0.000 0.871 151 T HN 0.162 nan 8.240 nan 0.000 0.454 152 L N 1.510 122.797 121.223 0.107 0.000 2.046 152 L HA 0.045 4.384 4.340 -0.001 0.000 0.208 152 L C 2.500 179.285 176.870 -0.142 0.000 1.077 152 L CA 1.720 56.453 54.840 -0.178 0.000 0.747 152 L CB -0.526 41.182 42.059 -0.586 0.000 0.896 152 L HN 0.045 nan 8.230 nan 0.000 0.432 153 R N -0.602 119.826 120.500 -0.119 0.000 2.091 153 R HA -0.182 4.157 4.340 -0.001 0.000 0.238 153 R C 2.303 178.535 176.300 -0.114 0.000 1.136 153 R CA 2.027 58.058 56.100 -0.115 0.000 0.959 153 R CB -0.413 29.820 30.300 -0.111 0.000 0.856 153 R HN 0.467 nan 8.270 nan 0.000 0.437 154 L N 0.038 121.203 121.223 -0.097 0.000 2.017 154 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 154 L C 2.490 179.375 176.870 0.025 0.000 1.073 154 L CA 1.115 55.884 54.840 -0.120 0.000 0.745 154 L CB -0.357 41.626 42.059 -0.126 0.000 0.894 154 L HN 0.063 nan 8.230 nan 0.000 0.432 155 V N -0.120 119.868 119.914 0.125 0.000 2.252 155 V HA -0.361 3.758 4.120 -0.001 0.000 0.249 155 V C 2.489 178.580 176.094 -0.005 0.000 1.056 155 V CA 1.957 64.349 62.300 0.153 0.000 1.022 155 V CB -0.608 31.305 31.823 0.151 0.000 0.641 155 V HN 0.414 nan 8.190 nan 0.000 0.445 156 K N 0.111 120.475 120.400 -0.060 0.000 2.020 156 K HA -0.208 4.111 4.320 -0.001 0.000 0.212 156 K C 2.342 178.946 176.600 0.006 0.000 1.050 156 K CA 1.648 57.901 56.287 -0.057 0.000 0.929 156 K CB -0.575 31.889 32.500 -0.061 0.000 0.714 156 K HN 0.475 nan 8.250 nan 0.000 0.443 157 A N 0.749 123.529 122.820 -0.067 0.000 1.948 157 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 157 A C 1.924 179.435 177.584 -0.121 0.000 1.177 157 A CA 1.587 53.529 52.037 -0.158 0.000 0.636 157 A CB -0.728 18.052 19.000 -0.366 0.000 0.815 157 A HN 0.234 nan 8.150 nan 0.000 0.449 158 F N -0.385 119.603 119.950 0.063 0.000 2.367 158 F HA -0.048 4.478 4.527 -0.001 0.000 0.298 158 F C 2.640 178.537 175.800 0.162 0.000 1.094 158 F CA 1.392 59.471 58.000 0.132 0.000 1.409 158 F CB -0.417 38.715 39.000 0.220 0.000 1.064 158 F HN 0.295 nan 8.300 nan 0.000 0.528 159 Q N -0.978 118.954 119.800 0.220 0.000 2.049 159 Q HA -0.164 4.176 4.340 -0.001 0.000 0.198 159 Q C 2.108 178.222 176.000 0.190 0.000 0.971 159 Q CA 1.357 57.248 55.803 0.148 0.000 0.833 159 Q CB -0.450 28.260 28.738 -0.048 0.000 0.896 159 Q HN 0.305 nan 8.270 nan 0.000 0.434 160 F N 0.923 120.880 119.950 0.012 0.000 2.024 160 F HA -0.295 4.231 4.527 -0.001 0.000 0.296 160 F C 2.139 177.958 175.800 0.032 0.000 1.137 160 F CA 1.593 59.594 58.000 0.002 0.000 1.200 160 F CB -0.869 38.110 39.000 -0.036 0.000 0.954 160 F HN -0.072 nan 8.300 nan 0.000 0.497 161 V N 0.107 120.250 119.914 0.380 0.000 3.186 161 V HA -0.194 3.925 4.120 -0.001 0.000 0.270 161 V C 1.706 177.933 176.094 0.222 0.000 1.149 161 V CA 1.958 64.407 62.300 0.249 0.000 1.160 161 V CB -0.711 31.190 31.823 0.129 0.000 0.758 161 V HN 0.493 nan 8.190 nan 0.000 0.516 162 E N -0.552 119.786 120.200 0.230 0.000 2.451 162 E HA 0.495 4.845 4.350 -0.001 0.000 0.194 162 E C 0.205 176.888 176.600 0.139 0.000 1.027 162 E CA 0.467 56.981 56.400 0.189 0.000 0.914 162 E CB 0.543 30.382 29.700 0.232 0.000 1.054 162 E HN 0.676 nan 8.360 nan 0.000 0.461 163 A N 0.000 122.893 122.820 0.122 0.000 2.254 163 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 163 A CA 0.000 52.076 52.037 0.065 0.000 0.836 163 A CB 0.000 19.019 19.000 0.032 0.000 0.831 163 A HN 0.000 nan 8.150 nan 0.000 0.486