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 2poy_1_B DATA FIRST_RESID 14 DATA SEQUENCE LYFQGNPVVY FDISIGQTPA GRITMELFAD KVPITAENFR ALCTGEKGMG DATA SEQUENCE QSGKPLCYTG SFFHRIIPQF MIQGGDFTRG DGTGGESIYG XKFRDENFVY DATA SEQUENCE THDAPFLLSM ANAGPNTNGS QFFITTVPCP WLDGKHVVFG KVLEGMEVVK DATA SEQUENCE SIEKCGSQNG KPTKSVCITA SGV 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.707 176.870 -0.272 0.000 1.165 14 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 14 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 15 Y N 3.543 123.895 120.300 0.086 0.000 2.364 15 Y HA 0.706 5.261 4.550 0.009 0.000 0.340 15 Y C -0.575 175.432 175.900 0.177 0.000 0.975 15 Y CA -0.518 57.646 58.100 0.106 0.000 1.089 15 Y CB 2.202 40.700 38.460 0.063 0.000 1.192 15 Y HN 0.450 nan 8.280 nan 0.000 0.454 16 F N 3.187 123.224 119.950 0.146 0.000 2.539 16 F HA 0.335 4.867 4.527 0.010 0.000 0.318 16 F C 0.051 175.913 175.800 0.104 0.000 1.135 16 F CA -1.046 57.010 58.000 0.093 0.000 0.915 16 F CB 1.362 40.386 39.000 0.039 0.000 1.176 16 F HN 0.698 nan 8.300 nan 0.000 0.440 17 Q N 4.429 123.884 119.800 -0.576 0.000 2.457 17 Q HA -0.241 4.105 4.340 0.010 0.000 0.283 17 Q C 1.052 176.994 176.000 -0.095 0.000 1.234 17 Q CA 1.224 56.779 55.803 -0.413 0.000 0.877 17 Q CB -1.502 26.907 28.738 -0.549 0.000 1.250 17 Q HN 1.442 nan 8.270 nan 0.000 0.481 18 G N -1.502 107.306 108.800 0.013 0.000 2.234 18 G HA2 -0.242 3.724 3.960 0.010 0.000 0.235 18 G HA3 -0.242 3.724 3.960 0.010 0.000 0.235 18 G C -0.008 175.055 174.900 0.271 0.000 0.997 18 G CA 0.080 45.228 45.100 0.080 0.000 0.623 18 G HN 0.315 nan 8.290 nan 0.000 0.514 19 N N 1.385 120.281 118.700 0.327 0.000 2.362 19 N HA 0.581 5.327 4.740 0.010 0.000 0.299 19 N C -2.800 172.823 175.510 0.189 0.000 1.170 19 N CA -1.320 51.929 53.050 0.332 0.000 0.825 19 N CB 2.455 41.096 38.487 0.256 0.000 1.299 19 N HN 0.082 nan 8.380 nan 0.000 0.502 20 P HA 0.120 nan 4.420 nan 0.000 0.272 20 P C -0.608 176.601 177.300 -0.151 0.000 1.230 20 P CA -0.116 62.776 63.100 -0.347 0.000 0.788 20 P CB 0.856 32.417 31.700 -0.233 0.000 0.949 21 V N 2.136 121.947 119.914 -0.172 0.000 2.656 21 V HA 0.514 4.640 4.120 0.010 0.000 0.307 21 V C 0.457 176.511 176.094 -0.067 0.000 1.051 21 V CA -0.674 61.574 62.300 -0.087 0.000 0.893 21 V CB 2.078 33.871 31.823 -0.049 0.000 0.999 21 V HN 0.557 nan 8.190 nan 0.000 0.426 22 V N 2.231 122.110 119.914 -0.058 0.000 3.160 22 V HA 0.869 4.995 4.120 0.010 0.000 0.310 22 V C -1.344 174.715 176.094 -0.058 0.000 1.181 22 V CA -0.920 61.341 62.300 -0.065 0.000 1.047 22 V CB 2.009 33.769 31.823 -0.106 0.000 1.068 22 V HN 1.009 nan 8.190 nan 0.000 0.441 23 Y N -0.301 119.910 120.300 -0.148 0.000 2.581 23 Y HA 0.912 5.468 4.550 0.011 0.000 0.345 23 Y C -1.929 173.956 175.900 -0.025 0.000 1.036 23 Y CA -1.763 56.261 58.100 -0.126 0.000 1.042 23 Y CB 1.937 40.371 38.460 -0.043 0.000 1.289 23 Y HN 0.543 nan 8.280 nan 0.000 0.471 24 F N 1.733 121.740 119.950 0.096 0.000 2.507 24 F HA 0.402 4.935 4.527 0.009 0.000 0.325 24 F C -0.644 175.292 175.800 0.227 0.000 1.116 24 F CA -1.595 56.454 58.000 0.081 0.000 0.930 24 F CB 1.717 40.790 39.000 0.122 0.000 1.146 24 F HN 0.528 nan 8.300 nan 0.000 0.447 25 D N 3.856 124.503 120.400 0.412 0.000 2.249 25 D HA 0.383 5.029 4.640 0.010 0.000 0.246 25 D C -0.192 176.210 176.300 0.169 0.000 1.114 25 D CA 0.023 54.180 54.000 0.262 0.000 0.854 25 D CB 1.694 42.627 40.800 0.222 0.000 1.132 25 D HN 0.079 nan 8.370 nan 0.000 0.461 26 I N 1.324 121.976 120.570 0.138 0.000 2.474 26 I HA 0.277 4.453 4.170 0.010 0.000 0.294 26 I C 0.299 176.458 176.117 0.070 0.000 1.005 26 I CA -0.581 60.782 61.300 0.105 0.000 1.113 26 I CB 1.520 39.581 38.000 0.103 0.000 1.289 26 I HN 0.075 nan 8.210 nan 0.000 0.436 27 S N 6.177 121.915 115.700 0.063 0.000 2.513 27 S HA 0.688 5.164 4.470 0.010 0.000 0.299 27 S C -0.285 174.361 174.600 0.078 0.000 1.087 27 S CA -0.515 57.721 58.200 0.061 0.000 1.012 27 S CB 2.088 65.322 63.200 0.056 0.000 1.044 27 S HN 0.349 nan 8.310 nan 0.000 0.485 28 I N 2.979 123.588 120.570 0.065 0.000 2.354 28 I HA 0.449 4.625 4.170 0.010 0.000 0.286 28 I C 1.101 177.259 176.117 0.069 0.000 1.007 28 I CA -0.172 61.170 61.300 0.069 0.000 1.167 28 I CB 0.780 38.806 38.000 0.044 0.000 1.320 28 I HN 0.924 nan 8.210 nan 0.000 0.458 29 G N 5.250 114.103 108.800 0.088 0.000 2.672 29 G HA2 -0.405 3.561 3.960 0.010 0.000 0.324 29 G HA3 -0.405 3.561 3.960 0.010 0.000 0.324 29 G C 0.653 175.599 174.900 0.076 0.000 1.286 29 G CA 0.743 45.891 45.100 0.080 0.000 1.004 29 G HN 0.573 nan 8.290 nan 0.000 0.548 30 Q N 0.324 120.158 119.800 0.057 0.000 2.389 30 Q HA 0.238 4.584 4.340 0.010 0.000 0.204 30 Q C 1.489 177.514 176.000 0.041 0.000 0.944 30 Q CA 1.244 57.077 55.803 0.049 0.000 0.908 30 Q CB -0.057 28.704 28.738 0.038 0.000 1.002 30 Q HN 0.584 nan 8.270 nan 0.000 0.493 31 T N 3.084 117.661 114.554 0.039 0.000 2.779 31 T HA 0.245 4.601 4.350 0.010 0.000 0.296 31 T C -2.540 172.181 174.700 0.034 0.000 0.938 31 T CA -1.327 60.792 62.100 0.032 0.000 1.119 31 T CB 1.002 69.886 68.868 0.028 0.000 0.891 31 T HN 0.012 nan 8.240 nan 0.000 0.526 32 P HA 0.234 nan 4.420 nan 0.000 0.267 32 P C -0.130 177.186 177.300 0.027 0.000 1.209 32 P CA -0.123 62.995 63.100 0.030 0.000 0.763 32 P CB 0.581 32.295 31.700 0.023 0.000 0.816 33 A N 3.191 126.030 122.820 0.032 0.000 2.288 33 A HA 0.589 4.915 4.320 0.010 0.000 0.216 33 A C 0.982 178.579 177.584 0.022 0.000 1.199 33 A CA 0.793 52.845 52.037 0.025 0.000 0.891 33 A CB -0.545 18.470 19.000 0.025 0.000 0.923 33 A HN 0.703 nan 8.150 nan 0.000 0.500 34 G N -0.858 107.961 108.800 0.031 0.000 2.409 34 G HA2 0.080 4.046 3.960 0.010 0.000 0.421 34 G HA3 0.080 4.046 3.960 0.010 0.000 0.421 34 G C -0.544 174.389 174.900 0.055 0.000 1.259 34 G CA -0.341 44.774 45.100 0.026 0.000 1.011 34 G HN 0.639 nan 8.290 nan 0.000 0.497 35 R N -0.553 119.972 120.500 0.042 0.000 2.514 35 R HA 0.723 5.069 4.340 0.010 0.000 0.301 35 R C -0.325 176.016 176.300 0.068 0.000 0.962 35 R CA -0.872 55.277 56.100 0.083 0.000 0.882 35 R CB 0.808 31.125 30.300 0.028 0.000 1.143 35 R HN 0.487 nan 8.270 nan 0.000 0.452 36 I N 3.507 124.156 120.570 0.133 0.000 2.312 36 I HA 0.230 4.406 4.170 0.010 0.000 0.290 36 I C -0.347 175.785 176.117 0.025 0.000 1.008 36 I CA -0.429 60.913 61.300 0.069 0.000 1.226 36 I CB 2.052 40.136 38.000 0.140 0.000 1.371 36 I HN 0.557 nan 8.210 nan 0.000 0.468 37 T N 7.660 122.186 114.554 -0.047 0.000 2.771 37 T HA 0.625 4.981 4.350 0.010 0.000 0.281 37 T C -0.223 174.390 174.700 -0.145 0.000 0.982 37 T CA -0.481 61.575 62.100 -0.074 0.000 0.978 37 T CB 1.087 69.898 68.868 -0.094 0.000 0.930 37 T HN 0.382 nan 8.240 nan 0.000 0.447 38 M N 2.452 121.951 119.600 -0.169 0.000 2.393 38 M HA 0.398 4.884 4.480 0.010 0.000 0.316 38 M C -0.145 176.040 176.300 -0.192 0.000 1.087 38 M CA -0.697 54.468 55.300 -0.225 0.000 0.937 38 M CB 2.465 34.876 32.600 -0.316 0.000 1.668 38 M HN 0.508 nan 8.290 nan 0.000 0.438 39 E N 3.544 123.621 120.200 -0.204 0.000 2.197 39 E HA 0.497 4.853 4.350 0.010 0.000 0.281 39 E C -1.646 174.742 176.600 -0.354 0.000 0.995 39 E CA -0.456 55.858 56.400 -0.143 0.000 0.808 39 E CB 1.025 30.746 29.700 0.035 0.000 1.093 39 E HN 0.635 nan 8.360 nan 0.000 0.394 40 L N 4.548 125.640 121.223 -0.219 0.000 2.295 40 L HA 0.311 4.657 4.340 0.010 0.000 0.285 40 L C -0.361 176.479 176.870 -0.050 0.000 1.035 40 L CA -0.927 53.769 54.840 -0.239 0.000 0.806 40 L CB 0.761 42.812 42.059 -0.014 0.000 1.214 40 L HN 0.630 nan 8.230 nan 0.000 0.426 41 F N 2.099 122.050 119.950 0.003 0.000 2.705 41 F HA 0.184 4.716 4.527 0.009 0.000 0.355 41 F C 1.492 177.369 175.800 0.128 0.000 1.172 41 F CA -0.629 57.389 58.000 0.031 0.000 1.332 41 F CB -0.886 38.071 39.000 -0.072 0.000 1.621 41 F HN 0.582 nan 8.300 nan 0.000 0.605 42 A N 0.517 123.496 122.820 0.266 0.000 2.019 42 A HA -0.216 4.110 4.320 0.010 0.000 0.219 42 A C 2.255 179.952 177.584 0.188 0.000 1.164 42 A CA 1.716 53.876 52.037 0.205 0.000 0.644 42 A CB -0.501 18.605 19.000 0.176 0.000 0.805 42 A HN 0.524 nan 8.150 nan 0.000 0.449 43 D N -0.361 120.160 120.400 0.201 0.000 2.149 43 D HA -0.184 4.462 4.640 0.010 0.000 0.198 43 D C 1.347 177.726 176.300 0.131 0.000 0.990 43 D CA 1.517 55.603 54.000 0.144 0.000 0.839 43 D CB -0.208 40.664 40.800 0.120 0.000 0.948 43 D HN 0.312 nan 8.370 nan 0.000 0.460 44 K N -0.646 119.870 120.400 0.193 0.000 2.425 44 K HA 0.219 4.545 4.320 0.010 0.000 0.201 44 K C 0.253 176.948 176.600 0.159 0.000 1.128 44 K CA -0.026 56.349 56.287 0.147 0.000 1.000 44 K CB 1.869 34.448 32.500 0.132 0.000 0.961 44 K HN 0.092 nan 8.250 nan 0.000 0.555 45 V N 4.125 124.178 119.914 0.232 0.000 2.575 45 V HA 0.152 4.278 4.120 0.010 0.000 0.281 45 V C -2.123 174.070 176.094 0.166 0.000 1.087 45 V CA -1.443 60.979 62.300 0.203 0.000 1.193 45 V CB 1.352 33.360 31.823 0.308 0.000 1.426 45 V HN -0.077 nan 8.190 nan 0.000 0.623 46 P HA -0.120 nan 4.420 nan 0.000 0.217 46 P C 1.696 179.038 177.300 0.069 0.000 1.150 46 P CA 1.375 64.532 63.100 0.095 0.000 0.832 46 P CB 0.643 32.383 31.700 0.068 0.000 0.787 47 I N -0.307 120.283 120.570 0.034 0.000 2.252 47 I HA -0.167 4.009 4.170 0.010 0.000 0.245 47 I C 2.299 178.422 176.117 0.009 0.000 1.102 47 I CA 1.690 62.973 61.300 -0.027 0.000 1.385 47 I CB -1.169 36.737 38.000 -0.157 0.000 1.064 47 I HN -0.010 nan 8.210 nan 0.000 0.414 48 T N 0.903 115.513 114.554 0.092 0.000 2.777 48 T HA -0.105 4.251 4.350 0.010 0.000 0.266 48 T C 2.084 176.746 174.700 -0.063 0.000 1.040 48 T CA 1.375 63.538 62.100 0.105 0.000 1.141 48 T CB -0.307 68.649 68.868 0.147 0.000 0.868 48 T HN 0.446 nan 8.240 nan 0.000 0.444 49 A N 1.533 124.385 122.820 0.053 0.000 1.902 49 A HA -0.120 4.206 4.320 0.010 0.000 0.217 49 A C 2.245 179.885 177.584 0.092 0.000 1.181 49 A CA 1.904 54.010 52.037 0.115 0.000 0.623 49 A CB -0.585 18.511 19.000 0.159 0.000 0.818 49 A HN 0.429 nan 8.150 nan 0.000 0.443 50 E N 0.604 120.839 120.200 0.059 0.000 2.106 50 E HA -0.190 4.166 4.350 0.010 0.000 0.192 50 E C 1.796 178.361 176.600 -0.058 0.000 0.984 50 E CA 1.571 57.986 56.400 0.025 0.000 0.806 50 E CB -0.468 29.263 29.700 0.051 0.000 0.750 50 E HN 0.625 nan 8.360 nan 0.000 0.458 51 N N -0.643 117.989 118.700 -0.114 0.000 2.018 51 N HA -0.210 4.536 4.740 0.010 0.000 0.196 51 N C 1.668 177.135 175.510 -0.072 0.000 1.043 51 N CA 1.784 54.686 53.050 -0.246 0.000 0.856 51 N CB -0.646 37.678 38.487 -0.273 0.000 1.042 51 N HN 0.253 nan 8.380 nan 0.000 0.423 52 F N 1.225 121.103 119.950 -0.119 0.000 2.161 52 F HA -0.051 4.481 4.527 0.009 0.000 0.300 52 F C 2.612 178.418 175.800 0.011 0.000 1.089 52 F CA 1.311 59.326 58.000 0.024 0.000 1.282 52 F CB -0.251 38.773 39.000 0.040 0.000 1.010 52 F HN 0.044 nan 8.300 nan 0.000 0.485 53 R N 0.187 120.759 120.500 0.121 0.000 2.073 53 R HA -0.160 4.186 4.340 0.010 0.000 0.234 53 R C 2.370 178.595 176.300 -0.125 0.000 1.134 53 R CA 1.364 57.464 56.100 -0.001 0.000 0.952 53 R CB -0.702 29.605 30.300 0.013 0.000 0.850 53 R HN 0.360 nan 8.270 nan 0.000 0.433 54 A N 1.027 123.757 122.820 -0.150 0.000 1.933 54 A HA -0.113 4.213 4.320 0.010 0.000 0.218 54 A C 2.201 179.612 177.584 -0.289 0.000 1.175 54 A CA 1.075 52.992 52.037 -0.199 0.000 0.628 54 A CB -0.475 18.399 19.000 -0.210 0.000 0.814 54 A HN 0.333 nan 8.150 nan 0.000 0.444 55 L N -0.958 120.036 121.223 -0.381 0.000 2.201 55 L HA -0.208 4.138 4.340 0.010 0.000 0.212 55 L C 2.504 179.006 176.870 -0.615 0.000 1.105 55 L CA 0.806 55.256 54.840 -0.650 0.000 0.775 55 L CB -0.602 40.878 42.059 -0.964 0.000 0.913 55 L HN 0.483 nan 8.230 nan 0.000 0.440 56 C N -0.601 118.476 119.300 -0.370 0.000 2.450 56 C HA -0.107 4.359 4.460 0.010 0.000 0.279 56 C C 2.914 177.775 174.990 -0.216 0.000 1.335 56 C CA 1.485 60.383 59.018 -0.199 0.000 1.749 56 C CB -0.811 26.792 27.740 -0.228 0.000 1.963 56 C HN 0.663 nan 8.230 nan 0.000 0.501 57 T N -3.200 111.224 114.554 -0.217 0.000 3.037 57 T HA 0.303 4.659 4.350 0.010 0.000 0.252 57 T C 1.616 176.208 174.700 -0.180 0.000 1.073 57 T CA 1.252 63.250 62.100 -0.169 0.000 1.091 57 T CB -0.091 68.700 68.868 -0.128 0.000 0.935 57 T HN 0.815 nan 8.240 nan 0.000 0.488 58 G N 2.609 111.264 108.800 -0.240 0.000 2.166 58 G HA2 -0.375 3.591 3.960 0.010 0.000 0.260 58 G HA3 -0.375 3.591 3.960 0.010 0.000 0.260 58 G C 0.709 175.500 174.900 -0.183 0.000 0.986 58 G CA 0.753 45.706 45.100 -0.245 0.000 0.683 58 G HN 0.820 nan 8.290 nan 0.000 0.527 59 E N -0.209 119.897 120.200 -0.156 0.000 2.265 59 E HA -0.093 4.263 4.350 0.010 0.000 0.196 59 E C 1.798 178.330 176.600 -0.113 0.000 0.996 59 E CA 1.019 57.349 56.400 -0.116 0.000 0.832 59 E CB -0.126 29.516 29.700 -0.096 0.000 0.756 59 E HN 0.346 nan 8.360 nan 0.000 0.491 60 K N 0.947 121.263 120.400 -0.141 0.000 2.459 60 K HA 0.129 4.455 4.320 0.010 0.000 0.193 60 K C 1.144 177.676 176.600 -0.113 0.000 1.030 60 K CA 0.776 56.986 56.287 -0.127 0.000 1.026 60 K CB 0.265 32.671 32.500 -0.157 0.000 0.809 60 K HN 0.338 nan 8.250 nan 0.000 0.504 61 G N 1.645 110.370 108.800 -0.125 0.000 2.542 61 G HA2 -0.270 3.696 3.960 0.010 0.000 0.235 61 G HA3 -0.270 3.696 3.960 0.010 0.000 0.235 61 G C -0.208 174.624 174.900 -0.113 0.000 1.286 61 G CA -0.454 44.582 45.100 -0.106 0.000 0.904 61 G HN 0.026 nan 8.290 nan 0.000 0.577 62 M N 1.771 121.324 119.600 -0.078 0.000 2.238 62 M HA 0.451 4.936 4.480 0.010 0.000 0.347 62 M C 1.348 177.624 176.300 -0.039 0.000 1.173 62 M CA 0.509 55.773 55.300 -0.060 0.000 1.147 62 M CB -0.164 32.415 32.600 -0.036 0.000 1.547 62 M HN 1.133 nan 8.290 nan 0.000 0.455 63 G N 1.563 110.358 108.800 -0.008 0.000 2.547 63 G HA2 0.265 4.231 3.960 0.010 0.000 0.291 63 G HA3 0.265 4.231 3.960 0.010 0.000 0.291 63 G C 0.388 175.310 174.900 0.037 0.000 1.211 63 G CA -0.373 44.750 45.100 0.038 0.000 0.950 63 G HN 0.792 nan 8.290 nan 0.000 0.504 64 Q N -0.662 119.163 119.800 0.042 0.000 2.297 64 Q HA -0.094 4.252 4.340 0.010 0.000 0.204 64 Q C 2.706 178.726 176.000 0.034 0.000 0.962 64 Q CA 1.337 57.159 55.803 0.032 0.000 0.879 64 Q CB 0.043 28.800 28.738 0.032 0.000 0.947 64 Q HN 0.638 nan 8.270 nan 0.000 0.462 65 S N -1.020 114.709 115.700 0.049 0.000 2.507 65 S HA 0.018 4.494 4.470 0.010 0.000 0.235 65 S C 1.542 176.169 174.600 0.045 0.000 0.988 65 S CA 0.541 58.769 58.200 0.047 0.000 0.944 65 S CB -0.033 63.206 63.200 0.066 0.000 0.762 65 S HN 0.515 nan 8.310 nan 0.000 0.526 66 G N -0.070 108.755 108.800 0.042 0.000 2.143 66 G HA2 -0.235 3.731 3.960 0.010 0.000 0.249 66 G HA3 -0.235 3.731 3.960 0.010 0.000 0.249 66 G C -0.097 174.826 174.900 0.038 0.000 0.981 66 G CA 0.323 45.441 45.100 0.030 0.000 0.665 66 G HN 0.604 nan 8.290 nan 0.000 0.528 67 K N 0.789 121.230 120.400 0.068 0.000 2.267 67 K HA 0.668 4.994 4.320 0.010 0.000 0.246 67 K C -2.264 174.339 176.600 0.006 0.000 0.954 67 K CA -2.218 54.115 56.287 0.078 0.000 0.824 67 K CB 2.190 34.815 32.500 0.207 0.000 1.167 67 K HN 0.002 nan 8.250 nan 0.000 0.431 68 P HA 0.064 nan 4.420 nan 0.000 0.271 68 P C -0.524 176.487 177.300 -0.481 0.000 1.218 68 P CA -0.099 62.869 63.100 -0.219 0.000 0.780 68 P CB 0.495 32.063 31.700 -0.221 0.000 0.901 69 L N 2.802 123.759 121.223 -0.444 0.000 2.384 69 L HA 0.215 4.561 4.340 0.010 0.000 0.258 69 L C 0.504 176.895 176.870 -0.798 0.000 1.266 69 L CA 0.118 54.580 54.840 -0.630 0.000 1.162 69 L CB -0.463 41.423 42.059 -0.288 0.000 1.375 69 L HN 0.429 nan 8.230 nan 0.000 0.420 70 C N 0.140 118.714 119.300 -1.210 0.000 3.113 70 C HA 0.279 4.745 4.460 0.010 0.000 0.376 70 C C 0.870 175.425 174.990 -0.726 0.000 1.077 70 C CA -0.641 57.895 59.018 -0.803 0.000 1.253 70 C CB 1.132 28.590 27.740 -0.471 0.000 1.637 70 C HN 0.646 nan 8.230 nan 0.000 0.535 71 Y N 1.920 122.022 120.300 -0.330 0.000 2.457 71 Y HA 0.085 4.641 4.550 0.009 0.000 0.292 71 Y C 1.956 177.706 175.900 -0.249 0.000 1.125 71 Y CA 0.837 58.817 58.100 -0.201 0.000 1.254 71 Y CB -0.486 37.854 38.460 -0.201 0.000 1.012 71 Y HN 0.659 nan 8.280 nan 0.000 0.555 72 T N 0.707 115.197 114.554 -0.107 0.000 2.831 72 T HA 0.292 4.648 4.350 0.010 0.000 0.291 72 T C 1.252 175.866 174.700 -0.144 0.000 0.981 72 T CA 1.300 63.324 62.100 -0.127 0.000 1.174 72 T CB -0.198 68.602 68.868 -0.113 0.000 0.929 72 T HN 0.672 nan 8.240 nan 0.000 0.532 73 G N 3.008 111.689 108.800 -0.199 0.000 2.175 73 G HA2 -0.271 3.695 3.960 0.010 0.000 0.244 73 G HA3 -0.271 3.695 3.960 0.010 0.000 0.244 73 G C 0.414 175.067 174.900 -0.412 0.000 0.982 73 G CA 0.138 45.081 45.100 -0.262 0.000 0.641 73 G HN 1.123 nan 8.290 nan 0.000 0.527 74 S N -0.412 115.103 115.700 -0.309 0.000 2.645 74 S HA 0.844 5.320 4.470 0.010 0.000 0.266 74 S C -0.105 174.177 174.600 -0.529 0.000 1.258 74 S CA -0.497 57.566 58.200 -0.228 0.000 0.990 74 S CB 1.428 64.676 63.200 0.080 0.000 0.967 74 S HN 0.525 nan 8.310 nan 0.000 0.556 75 F N -1.024 118.905 119.950 -0.035 0.000 2.598 75 F HA 0.527 5.059 4.527 0.009 0.000 0.327 75 F C -0.384 175.342 175.800 -0.124 0.000 1.057 75 F CA -1.433 56.561 58.000 -0.010 0.000 0.957 75 F CB 0.950 39.985 39.000 0.058 0.000 1.278 75 F HN 0.483 nan 8.300 nan 0.000 0.484 76 F N 2.384 122.434 119.950 0.167 0.000 2.464 76 F HA 0.134 4.668 4.527 0.010 0.000 0.353 76 F C 1.758 177.588 175.800 0.049 0.000 1.191 76 F CA -0.159 57.858 58.000 0.029 0.000 1.147 76 F CB 0.032 39.024 39.000 -0.013 0.000 1.294 76 F HN 0.516 nan 8.300 nan 0.000 0.583 77 H N 2.063 121.180 119.070 0.078 0.000 2.548 77 H HA 0.187 4.748 4.556 0.010 0.000 0.268 77 H C 0.343 175.694 175.328 0.038 0.000 0.975 77 H CA 0.087 56.164 56.048 0.049 0.000 1.195 77 H CB 0.359 30.122 29.762 0.002 0.000 1.397 77 H HN 0.487 nan 8.280 nan 0.000 0.572 78 R N 0.732 121.019 120.500 -0.355 0.000 2.510 78 R HA 0.533 4.879 4.340 0.010 0.000 0.287 78 R C -1.904 174.315 176.300 -0.135 0.000 1.084 78 R CA -0.464 55.493 56.100 -0.239 0.000 0.934 78 R CB 1.451 31.543 30.300 -0.348 0.000 1.201 78 R HN 0.144 nan 8.270 nan 0.000 0.431 79 I N 6.216 126.757 120.570 -0.049 0.000 2.548 79 I HA 0.398 4.573 4.170 0.010 0.000 0.287 79 I C -0.787 175.333 176.117 0.004 0.000 1.103 79 I CA -0.689 60.595 61.300 -0.026 0.000 1.049 79 I CB 2.318 40.316 38.000 -0.002 0.000 1.232 79 I HN 0.506 nan 8.210 nan 0.000 0.429 80 I N 7.562 128.143 120.570 0.019 0.000 2.439 80 I HA 0.357 4.533 4.170 0.010 0.000 0.283 80 I C -2.460 173.725 176.117 0.112 0.000 1.023 80 I CA -1.955 59.407 61.300 0.104 0.000 1.100 80 I CB 2.140 40.297 38.000 0.263 0.000 1.238 80 I HN 0.176 nan 8.210 nan 0.000 0.445 81 P HA 0.083 nan 4.420 nan 0.000 0.269 81 P C -0.554 176.810 177.300 0.108 0.000 1.209 81 P CA 0.154 63.296 63.100 0.070 0.000 0.776 81 P CB 0.409 32.136 31.700 0.046 0.000 0.876 82 Q N -0.913 118.944 119.800 0.095 0.000 2.494 82 Q HA -0.233 4.113 4.340 0.010 0.000 0.266 82 Q C -0.115 176.026 176.000 0.235 0.000 1.053 82 Q CA 1.009 56.880 55.803 0.114 0.000 1.029 82 Q CB -2.077 26.708 28.738 0.078 0.000 1.423 82 Q HN 0.557 nan 8.270 nan 0.000 0.516 83 F N -1.298 118.670 119.950 0.030 0.000 1.837 83 F HA 0.570 5.102 4.527 0.009 0.000 0.229 83 F C -0.770 175.057 175.800 0.044 0.000 1.246 83 F CA 0.950 58.987 58.000 0.061 0.000 1.302 83 F CB 0.303 39.344 39.000 0.068 0.000 1.918 83 F HN 0.051 nan 8.300 nan 0.000 0.224 84 M N 1.664 121.096 119.600 -0.280 0.000 2.895 84 M HA 0.491 4.977 4.480 0.010 0.000 0.271 84 M C -1.890 174.286 176.300 -0.205 0.000 1.174 84 M CA -0.819 54.271 55.300 -0.349 0.000 0.816 84 M CB 1.967 34.144 32.600 -0.705 0.000 1.647 84 M HN 0.252 nan 8.290 nan 0.000 0.506 85 I N -0.750 119.783 120.570 -0.061 0.000 2.474 85 I HA 0.793 4.969 4.170 0.010 0.000 0.294 85 I C -1.280 174.934 176.117 0.161 0.000 1.005 85 I CA -0.551 60.761 61.300 0.019 0.000 1.113 85 I CB 1.982 39.928 38.000 -0.091 0.000 1.289 85 I HN 0.961 nan 8.210 nan 0.000 0.436 86 Q N 4.410 124.257 119.800 0.078 0.000 2.340 86 Q HA 0.760 5.106 4.340 0.010 0.000 0.268 86 Q C -0.971 174.776 176.000 -0.422 0.000 1.031 86 Q CA -0.615 55.085 55.803 -0.172 0.000 0.804 86 Q CB 2.352 30.895 28.738 -0.324 0.000 1.286 86 Q HN 1.081 nan 8.270 nan 0.000 0.448 87 G N 0.152 108.410 108.800 -0.902 0.000 3.021 87 G HA2 0.616 4.582 3.960 0.010 0.000 0.290 87 G HA3 0.616 4.582 3.960 0.010 0.000 0.290 87 G C 0.182 174.628 174.900 -0.758 0.000 1.291 87 G CA -0.248 44.253 45.100 -0.998 0.000 0.834 87 G HN 1.162 nan 8.290 nan 0.000 0.564 88 G N -0.755 107.819 108.800 -0.377 0.000 2.176 88 G HA2 -0.201 3.764 3.960 0.010 0.000 0.232 88 G HA3 -0.201 3.764 3.960 0.010 0.000 0.232 88 G C 0.126 175.127 174.900 0.169 0.000 0.986 88 G CA 0.666 45.885 45.100 0.197 0.000 0.643 88 G HN 0.912 nan 8.290 nan 0.000 0.522 89 D N 0.938 121.340 120.400 0.004 0.000 2.522 89 D HA 0.434 5.080 4.640 0.010 0.000 0.218 89 D C 1.411 177.662 176.300 -0.083 0.000 1.149 89 D CA -0.992 52.910 54.000 -0.164 0.000 0.981 89 D CB -0.765 39.856 40.800 -0.299 0.000 1.041 89 D HN 0.335 nan 8.370 nan 0.000 0.518 90 F N 0.935 120.923 119.950 0.063 0.000 2.773 90 F HA 0.175 4.708 4.527 0.010 0.000 0.304 90 F C 1.658 177.469 175.800 0.018 0.000 1.129 90 F CA 0.213 58.239 58.000 0.042 0.000 1.378 90 F CB -0.606 38.410 39.000 0.026 0.000 1.095 90 F HN 0.156 nan 8.300 nan 0.000 0.565 91 T N -2.542 111.957 114.554 -0.092 0.000 3.038 91 T HA 0.266 4.622 4.350 0.010 0.000 0.244 91 T C 1.713 176.401 174.700 -0.019 0.000 1.016 91 T CA 0.098 62.191 62.100 -0.012 0.000 1.098 91 T CB -0.040 68.774 68.868 -0.091 0.000 0.954 91 T HN 0.355 nan 8.240 nan 0.000 0.469 92 R N 0.018 120.475 120.500 -0.070 0.000 2.517 92 R HA 0.388 4.734 4.340 0.010 0.000 0.265 92 R C 1.657 177.910 176.300 -0.078 0.000 0.921 92 R CA 0.396 56.457 56.100 -0.066 0.000 1.054 92 R CB 0.751 31.000 30.300 -0.084 0.000 1.340 92 R HN 0.487 nan 8.270 nan 0.000 0.551 93 G N 2.816 111.560 108.800 -0.094 0.000 2.175 93 G HA2 -0.308 3.658 3.960 0.010 0.000 0.265 93 G HA3 -0.308 3.658 3.960 0.010 0.000 0.265 93 G C 0.222 175.005 174.900 -0.195 0.000 0.979 93 G CA 1.174 46.225 45.100 -0.080 0.000 0.663 93 G HN 0.552 nan 8.290 nan 0.000 0.533 94 D N -2.251 117.966 120.400 -0.305 0.000 2.539 94 D HA 0.420 5.066 4.640 0.010 0.000 0.232 94 D C 1.565 177.627 176.300 -0.397 0.000 1.256 94 D CA 0.843 54.676 54.000 -0.278 0.000 0.810 94 D CB -0.353 40.376 40.800 -0.118 0.000 1.090 94 D HN 1.469 nan 8.370 nan 0.000 0.519 95 G N 0.421 108.823 108.800 -0.663 0.000 2.195 95 G HA2 -0.313 3.653 3.960 0.010 0.000 0.224 95 G HA3 -0.313 3.653 3.960 0.010 0.000 0.224 95 G C 1.140 175.952 174.900 -0.147 0.000 0.990 95 G CA 0.598 45.483 45.100 -0.358 0.000 0.639 95 G HN 0.647 nan 8.290 nan 0.000 0.514 96 T N -1.370 113.095 114.554 -0.148 0.000 3.107 96 T HA 0.563 4.919 4.350 0.010 0.000 0.249 96 T C 1.330 175.977 174.700 -0.089 0.000 1.096 96 T CA 1.272 63.322 62.100 -0.084 0.000 1.012 96 T CB 0.840 69.671 68.868 -0.062 0.000 0.977 96 T HN 1.443 nan 8.240 nan 0.000 0.527 97 G N -0.457 108.262 108.800 -0.135 0.000 3.257 97 G HA2 0.670 4.636 3.960 0.010 0.000 0.205 97 G HA3 0.670 4.636 3.960 0.010 0.000 0.205 97 G C 0.062 174.839 174.900 -0.204 0.000 1.234 97 G CA -0.492 44.520 45.100 -0.147 0.000 0.918 97 G HN 1.090 nan 8.290 nan 0.000 0.602 98 G N -1.112 107.485 108.800 -0.338 0.000 2.663 98 G HA2 0.461 4.427 3.960 0.010 0.000 0.686 98 G HA3 0.461 4.427 3.960 0.010 0.000 0.686 98 G C -0.611 174.077 174.900 -0.354 0.000 1.246 98 G CA 0.255 45.011 45.100 -0.574 0.000 0.795 98 G HN 1.505 nan 8.290 nan 0.000 0.627 99 E N -0.968 119.013 120.200 -0.366 0.000 2.372 99 E HA 0.706 5.062 4.350 0.010 0.000 0.279 99 E C 0.084 176.764 176.600 0.134 0.000 0.946 99 E CA -0.443 55.947 56.400 -0.017 0.000 0.769 99 E CB 1.495 31.221 29.700 0.044 0.000 1.230 99 E HN 1.444 nan 8.360 nan 0.000 0.442 100 S N 1.509 117.303 115.700 0.157 0.000 2.645 100 S HA 0.244 4.720 4.470 0.010 0.000 0.266 100 S C 1.389 175.945 174.600 -0.073 0.000 1.258 100 S CA -0.437 57.837 58.200 0.122 0.000 0.990 100 S CB 0.351 63.762 63.200 0.353 0.000 0.967 100 S HN 0.788 nan 8.310 nan 0.000 0.556 101 I N -2.003 118.337 120.570 -0.383 0.000 3.001 101 I HA 0.070 4.246 4.170 0.010 0.000 0.268 101 I C 0.783 176.658 176.117 -0.403 0.000 1.267 101 I CA 0.675 61.708 61.300 -0.446 0.000 1.472 101 I CB -0.537 37.119 38.000 -0.573 0.000 1.089 101 I HN 0.574 nan 8.210 nan 0.000 0.468 102 Y N 2.652 122.917 120.300 -0.058 0.000 2.490 102 Y HA 0.508 5.065 4.550 0.011 0.000 0.281 102 Y C 1.599 177.507 175.900 0.013 0.000 1.174 102 Y CA -0.132 57.940 58.100 -0.048 0.000 1.295 102 Y CB -0.715 37.688 38.460 -0.095 0.000 1.062 102 Y HN 0.384 nan 8.280 nan 0.000 0.522 106 F N -0.541 119.477 119.950 0.114 0.000 2.593 106 F HA 0.682 5.214 4.527 0.008 0.000 0.320 106 F C 0.265 176.092 175.800 0.046 0.000 1.060 106 F CA -1.253 56.796 58.000 0.082 0.000 0.940 106 F CB 1.285 40.361 39.000 0.126 0.000 1.268 106 F HN 0.696 nan 8.300 nan 0.000 0.475 107 R N 1.330 121.924 120.500 0.158 0.000 2.698 107 R HA 0.034 4.380 4.340 0.010 0.000 0.266 107 R C -0.704 175.584 176.300 -0.020 0.000 1.026 107 R CA -0.222 55.905 56.100 0.045 0.000 1.102 107 R CB 0.170 30.506 30.300 0.059 0.000 0.978 107 R HN 0.720 nan 8.270 nan 0.000 0.436 108 D N 3.322 123.690 120.400 -0.053 0.000 2.389 108 D HA -0.079 4.567 4.640 0.010 0.000 0.263 108 D C 0.719 176.923 176.300 -0.160 0.000 1.255 108 D CA 0.505 54.432 54.000 -0.122 0.000 0.914 108 D CB 1.156 41.952 40.800 -0.006 0.000 1.116 108 D HN 0.632 nan 8.370 nan 0.000 0.502 109 E N 2.957 123.072 120.200 -0.142 0.000 2.028 109 E HA -0.212 4.144 4.350 0.010 0.000 0.191 109 E C 0.196 176.688 176.600 -0.180 0.000 0.988 109 E CA 1.026 57.377 56.400 -0.082 0.000 0.799 109 E CB 0.338 30.047 29.700 0.016 0.000 0.755 109 E HN 0.627 nan 8.360 nan 0.000 0.447 110 N N -2.706 115.772 118.700 -0.371 0.000 3.227 110 N HA 0.113 4.859 4.740 0.010 0.000 0.241 110 N C -1.490 173.595 175.510 -0.709 0.000 1.480 110 N CA -0.685 52.139 53.050 -0.377 0.000 0.886 110 N CB 0.017 38.422 38.487 -0.136 0.000 1.406 110 N HN -0.023 nan 8.380 nan 0.000 0.514 111 F N 0.132 120.107 119.950 0.041 0.000 2.818 111 F HA 0.410 4.940 4.527 0.006 0.000 0.369 111 F C 1.145 176.935 175.800 -0.017 0.000 1.327 111 F CA -0.753 57.277 58.000 0.050 0.000 1.211 111 F CB 0.422 39.464 39.000 0.070 0.000 1.036 111 F HN 0.321 nan 8.300 nan 0.000 0.510 112 V N -0.698 119.197 119.914 -0.032 0.000 2.282 112 V HA -0.283 3.843 4.120 0.010 0.000 0.249 112 V C 0.485 176.384 176.094 -0.325 0.000 1.057 112 V CA 1.715 63.854 62.300 -0.267 0.000 1.032 112 V CB -0.619 30.883 31.823 -0.535 0.000 0.645 112 V HN 0.242 nan 8.190 nan 0.000 0.447 113 Y N 0.461 120.795 120.300 0.056 0.000 2.342 113 Y HA 0.494 5.050 4.550 0.010 0.000 0.334 113 Y C 0.752 176.651 175.900 -0.000 0.000 1.067 113 Y CA -0.942 57.166 58.100 0.013 0.000 1.128 113 Y CB 0.987 39.466 38.460 0.032 0.000 1.200 113 Y HN 0.130 nan 8.280 nan 0.000 0.464 114 T N -2.045 112.593 114.554 0.140 0.000 2.936 114 T HA 0.312 4.668 4.350 0.010 0.000 0.282 114 T C -0.470 174.208 174.700 -0.036 0.000 1.003 114 T CA -0.938 61.208 62.100 0.077 0.000 1.005 114 T CB 0.592 69.526 68.868 0.110 0.000 1.097 114 T HN 0.593 nan 8.240 nan 0.000 0.532 115 H N 1.095 120.204 119.070 0.065 0.000 2.799 115 H HA 0.250 4.811 4.556 0.009 0.000 0.225 115 H C 0.447 175.773 175.328 -0.004 0.000 1.904 115 H CA -0.449 55.606 56.048 0.011 0.000 1.344 115 H CB -0.282 29.457 29.762 -0.039 0.000 1.744 115 H HN 0.660 nan 8.280 nan 0.000 0.542 116 D N -0.390 120.060 120.400 0.082 0.000 2.398 116 D HA 0.235 4.881 4.640 0.010 0.000 0.210 116 D C 0.497 176.828 176.300 0.051 0.000 1.094 116 D CA -0.193 53.848 54.000 0.069 0.000 0.839 116 D CB 0.471 41.311 40.800 0.067 0.000 0.963 116 D HN 0.341 nan 8.370 nan 0.000 0.506 117 A N 0.546 123.389 122.820 0.038 0.000 2.587 117 A HA 0.648 4.974 4.320 0.010 0.000 0.293 117 A C -2.936 174.629 177.584 -0.033 0.000 1.087 117 A CA -1.450 50.599 52.037 0.020 0.000 0.692 117 A CB 1.564 20.592 19.000 0.046 0.000 1.291 117 A HN -0.105 nan 8.150 nan 0.000 0.407 118 P HA 0.402 nan 4.420 nan 0.000 0.271 118 P C -0.315 176.809 177.300 -0.293 0.000 1.233 118 P CA 0.491 63.365 63.100 -0.376 0.000 0.789 118 P CB -0.058 31.214 31.700 -0.714 0.000 0.951 119 F N -4.350 115.589 119.950 -0.018 0.000 2.884 119 F HA -0.215 4.318 4.527 0.010 0.000 0.294 119 F C 0.378 176.102 175.800 -0.126 0.000 0.723 119 F CA 0.236 58.200 58.000 -0.060 0.000 1.294 119 F CB -2.569 36.399 39.000 -0.052 0.000 1.551 119 F HN 0.116 nan 8.300 nan 0.000 0.363 120 L N 1.213 122.405 121.223 -0.053 0.000 2.350 120 L HA 0.436 4.782 4.340 0.010 0.000 0.275 120 L C 0.608 177.261 176.870 -0.361 0.000 1.099 120 L CA -0.609 54.112 54.840 -0.197 0.000 0.808 120 L CB 0.993 42.949 42.059 -0.172 0.000 1.149 120 L HN 0.033 nan 8.230 nan 0.000 0.442 121 L N 2.268 123.115 121.223 -0.627 0.000 2.276 121 L HA 0.383 4.729 4.340 0.010 0.000 0.286 121 L C 0.155 176.392 176.870 -1.056 0.000 1.061 121 L CA 0.269 54.554 54.840 -0.926 0.000 0.807 121 L CB 1.535 42.701 42.059 -1.487 0.000 1.177 121 L HN 0.619 nan 8.230 nan 0.000 0.429 122 S N 3.673 118.863 115.700 -0.850 0.000 2.595 122 S HA 0.630 5.106 4.470 0.010 0.000 0.281 122 S C -0.575 174.048 174.600 0.038 0.000 1.117 122 S CA -0.861 57.038 58.200 -0.502 0.000 0.873 122 S CB 1.471 64.248 63.200 -0.707 0.000 1.108 122 S HN 0.378 nan 8.310 nan 0.000 0.477 123 M N 3.248 123.144 119.600 0.493 0.000 2.162 123 M HA 0.399 4.885 4.480 0.010 0.000 0.356 123 M C 0.536 177.303 176.300 0.778 0.000 1.303 123 M CA -0.380 55.266 55.300 0.578 0.000 1.116 123 M CB 0.264 33.079 32.600 0.358 0.000 1.632 123 M HN 0.791 nan 8.290 nan 0.000 0.469 124 A N 4.774 128.006 122.820 0.687 0.000 2.366 124 A HA 0.589 4.915 4.320 0.010 0.000 0.249 124 A C 0.231 178.053 177.584 0.397 0.000 1.084 124 A CA -0.244 52.117 52.037 0.540 0.000 0.794 124 A CB 0.202 19.394 19.000 0.320 0.000 1.034 124 A HN 0.972 nan 8.150 nan 0.000 0.491 125 N N -2.190 116.714 118.700 0.340 0.000 3.179 125 N HA 0.565 5.311 4.740 0.010 0.000 0.250 125 N C -0.888 174.703 175.510 0.136 0.000 1.507 125 N CA -0.060 53.093 53.050 0.171 0.000 0.883 125 N CB 1.107 39.637 38.487 0.073 0.000 1.435 125 N HN 0.822 nan 8.380 nan 0.000 0.532 126 A N -0.730 122.133 122.820 0.071 0.000 2.956 126 A HA 0.807 5.133 4.320 0.010 0.000 0.294 126 A C 0.678 178.284 177.584 0.036 0.000 0.993 126 A CA 0.186 52.258 52.037 0.058 0.000 1.032 126 A CB -1.266 17.760 19.000 0.044 0.000 1.129 126 A HN 1.780 nan 8.150 nan 0.000 0.505 127 G N 0.040 108.855 108.800 0.024 0.000 2.525 127 G HA2 0.089 4.055 3.960 0.010 0.000 0.685 127 G HA3 0.089 4.055 3.960 0.010 0.000 0.685 127 G C -3.357 171.540 174.900 -0.006 0.000 1.290 127 G CA -0.860 44.243 45.100 0.006 0.000 0.915 127 G HN 0.169 nan 8.290 nan 0.000 0.548 128 P HA 0.183 nan 4.420 nan 0.000 0.262 128 P C 0.183 177.494 177.300 0.019 0.000 1.182 128 P CA 0.699 63.815 63.100 0.026 0.000 0.761 128 P CB 0.134 31.854 31.700 0.034 0.000 0.795 129 N N 0.373 119.082 118.700 0.015 0.000 2.740 129 N HA -0.133 4.613 4.740 0.010 0.000 0.248 129 N C -0.066 175.422 175.510 -0.036 0.000 1.062 129 N CA 1.539 54.580 53.050 -0.015 0.000 0.704 129 N CB -2.109 36.388 38.487 0.017 0.000 0.968 129 N HN 0.574 nan 8.380 nan 0.000 0.547 130 T N -4.098 110.420 114.554 -0.061 0.000 3.296 130 T HA 0.152 4.508 4.350 0.010 0.000 0.285 130 T C 0.200 174.841 174.700 -0.098 0.000 1.014 130 T CA -0.614 61.457 62.100 -0.048 0.000 0.920 130 T CB 0.354 69.219 68.868 -0.005 0.000 1.143 130 T HN 0.053 nan 8.240 nan 0.000 0.522 131 N N 1.518 120.047 118.700 -0.286 0.000 2.483 131 N HA 0.368 5.114 4.740 0.010 0.000 0.264 131 N C 0.758 176.132 175.510 -0.227 0.000 1.197 131 N CA 0.455 53.234 53.050 -0.452 0.000 0.927 131 N CB 1.662 39.401 38.487 -1.247 0.000 1.065 131 N HN 0.578 nan 8.380 nan 0.000 0.461 132 G N 0.546 109.361 108.800 0.025 0.000 2.667 132 G HA2 0.054 4.020 3.960 0.010 0.000 0.209 132 G HA3 0.054 4.020 3.960 0.010 0.000 0.209 132 G C 0.694 175.760 174.900 0.277 0.000 1.963 132 G CA 0.100 45.299 45.100 0.165 0.000 0.728 132 G HN 0.532 nan 8.290 nan 0.000 0.807 133 S N -0.917 114.913 115.700 0.217 0.000 2.593 133 S HA 0.263 4.739 4.470 0.010 0.000 0.235 133 S C 0.732 175.675 174.600 0.572 0.000 1.059 133 S CA -0.129 58.303 58.200 0.386 0.000 0.953 133 S CB 0.113 63.456 63.200 0.237 0.000 0.897 133 S HN 0.380 nan 8.310 nan 0.000 0.507 134 Q N 1.432 121.435 119.800 0.338 0.000 2.330 134 Q HA 0.448 4.794 4.340 0.010 0.000 0.279 134 Q C -0.762 175.514 176.000 0.460 0.000 1.024 134 Q CA 0.163 56.148 55.803 0.303 0.000 0.900 134 Q CB 0.386 29.227 28.738 0.173 0.000 1.221 134 Q HN 0.666 nan 8.270 nan 0.000 0.396 135 F N 0.211 120.380 119.950 0.364 0.000 2.664 135 F HA 0.783 5.316 4.527 0.009 0.000 0.317 135 F C -1.344 174.707 175.800 0.417 0.000 1.108 135 F CA -1.709 56.548 58.000 0.428 0.000 0.957 135 F CB 1.093 40.407 39.000 0.522 0.000 1.365 135 F HN 0.412 nan 8.300 nan 0.000 0.475 136 F N -0.331 119.794 119.950 0.292 0.000 2.613 136 F HA 0.848 5.381 4.527 0.009 0.000 0.314 136 F C -1.697 174.246 175.800 0.237 0.000 1.075 136 F CA -1.595 56.484 58.000 0.132 0.000 0.945 136 F CB 1.749 40.692 39.000 -0.095 0.000 1.310 136 F HN 0.448 nan 8.300 nan 0.000 0.467 137 I N 2.330 123.076 120.570 0.293 0.000 2.362 137 I HA 0.301 4.477 4.170 0.010 0.000 0.289 137 I C 0.053 176.221 176.117 0.085 0.000 0.994 137 I CA -0.783 60.585 61.300 0.114 0.000 1.158 137 I CB 2.204 40.321 38.000 0.195 0.000 1.315 137 I HN 0.854 nan 8.210 nan 0.000 0.451 138 T N 0.648 115.213 114.554 0.018 0.000 2.898 138 T HA 0.178 4.534 4.350 0.010 0.000 0.301 138 T C 0.898 175.512 174.700 -0.142 0.000 1.049 138 T CA -0.143 61.961 62.100 0.006 0.000 1.095 138 T CB 1.224 70.117 68.868 0.041 0.000 0.976 138 T HN 0.775 nan 8.240 nan 0.000 0.539 139 T N -2.128 112.343 114.554 -0.138 0.000 3.043 139 T HA 0.422 4.778 4.350 0.010 0.000 0.272 139 T C 0.447 175.031 174.700 -0.193 0.000 0.990 139 T CA 0.128 62.064 62.100 -0.274 0.000 0.897 139 T CB -0.430 68.352 68.868 -0.144 0.000 1.111 139 T HN 1.110 nan 8.240 nan 0.000 0.529 140 V N -2.964 116.917 119.914 -0.055 0.000 3.188 140 V HA 0.769 4.895 4.120 0.010 0.000 0.305 140 V C -3.399 172.716 176.094 0.036 0.000 1.232 140 V CA -3.170 59.137 62.300 0.012 0.000 1.043 140 V CB 1.600 33.494 31.823 0.119 0.000 1.068 140 V HN -0.198 nan 8.190 nan 0.000 0.439 141 P HA 0.290 nan 4.420 nan 0.000 0.265 141 P C -0.452 176.843 177.300 -0.009 0.000 1.193 141 P CA 0.061 63.187 63.100 0.043 0.000 0.765 141 P CB 0.296 32.033 31.700 0.062 0.000 0.823 142 C N 5.939 125.129 119.300 -0.182 0.000 3.414 142 C HA 0.203 4.669 4.460 0.010 0.000 0.208 142 C C -0.929 173.562 174.990 -0.832 0.000 1.422 142 C CA -1.159 57.324 59.018 -0.893 0.000 1.437 142 C CB 0.329 27.578 27.740 -0.819 0.000 1.850 142 C HN 0.564 nan 8.230 nan 0.000 0.481 143 P HA -0.135 nan 4.420 nan 0.000 0.219 143 P C 1.255 178.537 177.300 -0.030 0.000 1.146 143 P CA 1.436 64.511 63.100 -0.042 0.000 0.808 143 P CB -0.049 31.725 31.700 0.125 0.000 0.779 144 W N -0.186 121.120 121.300 0.009 0.000 2.611 144 W HA 0.109 4.774 4.660 0.009 0.000 0.251 144 W C 1.330 177.846 176.519 -0.004 0.000 1.265 144 W CA 0.088 57.427 57.345 -0.010 0.000 1.295 144 W CB -1.598 27.836 29.460 -0.043 0.000 1.129 144 W HN -0.206 nan 8.180 nan 0.000 0.630 145 L N 0.967 121.873 121.223 -0.528 0.000 2.567 145 L HA 0.117 4.463 4.340 0.010 0.000 0.225 145 L C 0.299 177.139 176.870 -0.049 0.000 1.119 145 L CA -0.110 54.510 54.840 -0.367 0.000 0.871 145 L CB -0.718 40.818 42.059 -0.872 0.000 1.036 145 L HN -0.221 nan 8.230 nan 0.000 0.459 146 D N 1.204 121.642 120.400 0.063 0.000 2.455 146 D HA 0.223 4.869 4.640 0.010 0.000 0.241 146 D C 1.315 177.590 176.300 -0.042 0.000 1.138 146 D CA 1.227 55.347 54.000 0.200 0.000 0.877 146 D CB 1.139 42.032 40.800 0.155 0.000 1.187 146 D HN 0.243 nan 8.370 nan 0.000 0.451 147 G N 2.125 110.771 108.800 -0.256 0.000 2.184 147 G HA2 -0.397 3.569 3.960 0.010 0.000 0.264 147 G HA3 -0.397 3.569 3.960 0.010 0.000 0.264 147 G C 1.012 175.142 174.900 -1.283 0.000 0.975 147 G CA 0.860 45.364 45.100 -0.993 0.000 0.642 147 G HN 0.538 nan 8.290 nan 0.000 0.536 148 K N -0.898 119.168 120.400 -0.557 0.000 2.474 148 K HA 0.235 4.560 4.320 0.010 0.000 0.202 148 K C 0.438 176.950 176.600 -0.147 0.000 1.248 148 K CA 0.062 56.163 56.287 -0.309 0.000 0.946 148 K CB 0.593 33.024 32.500 -0.115 0.000 1.102 148 K HN 0.508 nan 8.250 nan 0.000 0.541 149 H N 0.655 119.968 119.070 0.406 0.000 2.547 149 H HA 0.241 4.805 4.556 0.012 0.000 0.342 149 H C -0.873 174.889 175.328 0.724 0.000 1.048 149 H CA -0.840 55.566 56.048 0.595 0.000 1.204 149 H CB 2.001 32.139 29.762 0.625 0.000 1.493 149 H HN -0.226 nan 8.280 nan 0.000 0.511 150 V N 4.691 124.966 119.914 0.601 0.000 2.446 150 V HA -0.036 4.090 4.120 0.010 0.000 0.276 150 V C 0.642 176.955 176.094 0.365 0.000 1.030 150 V CA -0.214 62.291 62.300 0.341 0.000 1.033 150 V CB 0.469 32.338 31.823 0.077 0.000 0.993 150 V HN 0.423 nan 8.190 nan 0.000 0.477 151 V N 7.434 127.486 119.914 0.230 0.000 2.488 151 V HA 0.239 4.365 4.120 0.010 0.000 0.277 151 V C 0.508 176.730 176.094 0.212 0.000 1.046 151 V CA 0.169 62.492 62.300 0.038 0.000 0.986 151 V CB 0.599 32.349 31.823 -0.121 0.000 0.989 151 V HN 0.927 nan 8.190 nan 0.000 0.475 152 F N 1.901 121.786 119.950 -0.108 0.000 2.899 152 F HA 0.815 5.348 4.527 0.011 0.000 0.337 152 F C 0.469 175.872 175.800 -0.662 0.000 1.129 152 F CA 0.018 57.934 58.000 -0.141 0.000 1.128 152 F CB 0.292 39.239 39.000 -0.089 0.000 1.154 152 F HN 0.591 nan 8.300 nan 0.000 0.531 153 G N 1.076 109.007 108.800 -1.448 0.000 2.430 153 G HA2 0.519 4.485 3.960 0.010 0.000 0.300 153 G HA3 0.519 4.485 3.960 0.010 0.000 0.300 153 G C -2.146 171.995 174.900 -1.265 0.000 1.330 153 G CA -0.765 43.251 45.100 -1.807 0.000 0.813 153 G HN 0.408 nan 8.290 nan 0.000 0.487 154 K N -1.460 118.427 120.400 -0.855 0.000 2.556 154 K HA 0.725 5.051 4.320 0.010 0.000 0.274 154 K C -1.313 175.126 176.600 -0.268 0.000 0.966 154 K CA -0.962 55.096 56.287 -0.381 0.000 0.865 154 K CB 2.011 34.456 32.500 -0.092 0.000 1.444 154 K HN 0.429 nan 8.250 nan 0.000 0.433 155 V N 3.148 122.977 119.914 -0.142 0.000 2.530 155 V HA 0.108 4.234 4.120 0.010 0.000 0.282 155 V C 0.960 176.961 176.094 -0.155 0.000 1.048 155 V CA -0.271 61.941 62.300 -0.148 0.000 0.997 155 V CB 0.749 32.504 31.823 -0.114 0.000 0.987 155 V HN 0.717 nan 8.190 nan 0.000 0.477 156 L N 2.667 123.782 121.223 -0.179 0.000 2.388 156 L HA 0.416 4.762 4.340 0.010 0.000 0.209 156 L C 0.910 177.642 176.870 -0.230 0.000 1.061 156 L CA 0.618 55.336 54.840 -0.204 0.000 0.834 156 L CB 0.379 42.270 42.059 -0.281 0.000 1.029 156 L HN 0.688 nan 8.230 nan 0.000 0.473 157 E N -1.366 118.706 120.200 -0.212 0.000 2.390 157 E HA 0.433 4.789 4.350 0.010 0.000 0.277 157 E C -0.400 176.100 176.600 -0.166 0.000 0.939 157 E CA 0.134 56.417 56.400 -0.195 0.000 0.769 157 E CB 2.067 31.665 29.700 -0.171 0.000 1.251 157 E HN 0.077 nan 8.360 nan 0.000 0.450 158 G N 2.258 110.961 108.800 -0.162 0.000 2.134 158 G HA2 -0.246 3.720 3.960 0.010 0.000 0.209 158 G HA3 -0.246 3.720 3.960 0.010 0.000 0.209 158 G C 0.576 175.372 174.900 -0.173 0.000 0.993 158 G CA 0.452 45.480 45.100 -0.119 0.000 0.669 158 G HN 0.439 nan 8.290 nan 0.000 0.519 159 M N 0.341 119.739 119.600 -0.336 0.000 2.149 159 M HA 0.034 4.520 4.480 0.010 0.000 0.261 159 M C 2.190 178.362 176.300 -0.215 0.000 1.064 159 M CA 1.978 56.923 55.300 -0.592 0.000 1.102 159 M CB -0.286 31.673 32.600 -1.068 0.000 1.369 159 M HN 0.193 nan 8.290 nan 0.000 0.408 160 E N -0.183 119.938 120.200 -0.132 0.000 2.150 160 E HA -0.077 4.279 4.350 0.010 0.000 0.193 160 E C 2.325 178.919 176.600 -0.010 0.000 0.985 160 E CA 0.990 57.370 56.400 -0.034 0.000 0.814 160 E CB -0.478 29.201 29.700 -0.035 0.000 0.752 160 E HN 0.363 nan 8.360 nan 0.000 0.466 161 V N 0.833 120.731 119.914 -0.027 0.000 2.295 161 V HA -0.233 3.893 4.120 0.010 0.000 0.246 161 V C 2.580 178.667 176.094 -0.011 0.000 1.049 161 V CA 1.420 63.713 62.300 -0.012 0.000 1.024 161 V CB -0.734 31.088 31.823 -0.002 0.000 0.648 161 V HN 0.062 nan 8.190 nan 0.000 0.447 162 V N -0.185 119.738 119.914 0.014 0.000 2.282 162 V HA -0.269 3.857 4.120 0.010 0.000 0.249 162 V C 2.639 178.770 176.094 0.061 0.000 1.057 162 V CA 1.896 64.224 62.300 0.046 0.000 1.032 162 V CB -0.759 31.192 31.823 0.214 0.000 0.645 162 V HN 0.468 nan 8.190 nan 0.000 0.447 163 K N 0.062 120.535 120.400 0.122 0.000 2.097 163 K HA -0.082 4.244 4.320 0.010 0.000 0.206 163 K C 2.415 179.035 176.600 0.034 0.000 1.049 163 K CA 1.509 57.853 56.287 0.095 0.000 0.933 163 K CB -0.692 31.881 32.500 0.123 0.000 0.717 163 K HN 0.467 nan 8.250 nan 0.000 0.442 164 S N 1.378 117.087 115.700 0.015 0.000 2.368 164 S HA -0.053 4.423 4.470 0.010 0.000 0.225 164 S C 2.079 176.667 174.600 -0.020 0.000 1.030 164 S CA 0.982 59.182 58.200 -0.000 0.000 0.999 164 S CB -0.227 62.972 63.200 -0.002 0.000 0.844 164 S HN 0.222 nan 8.310 nan 0.000 0.459 165 I N 1.409 121.944 120.570 -0.059 0.000 2.226 165 I HA -0.191 3.985 4.170 0.010 0.000 0.245 165 I C 2.665 178.735 176.117 -0.077 0.000 1.100 165 I CA 1.321 62.553 61.300 -0.114 0.000 1.374 165 I CB -0.434 37.387 38.000 -0.298 0.000 1.057 165 I HN 0.370 nan 8.210 nan 0.000 0.413 166 E N 1.784 121.952 120.200 -0.054 0.000 2.160 166 E HA -0.246 4.110 4.350 0.010 0.000 0.195 166 E C 1.917 178.516 176.600 -0.003 0.000 0.991 166 E CA 1.199 57.585 56.400 -0.024 0.000 0.810 166 E CB 0.083 29.781 29.700 -0.004 0.000 0.742 166 E HN 0.438 nan 8.360 nan 0.000 0.466 167 K N -0.471 119.930 120.400 0.001 0.000 2.442 167 K HA -0.038 4.288 4.320 0.010 0.000 0.198 167 K C 1.146 177.751 176.600 0.009 0.000 1.042 167 K CA 0.556 56.848 56.287 0.009 0.000 0.958 167 K CB 0.112 32.619 32.500 0.012 0.000 0.766 167 K HN 0.198 nan 8.250 nan 0.000 0.474 168 C N 1.171 120.474 119.300 0.004 0.000 2.435 168 C HA 0.248 4.714 4.460 0.010 0.000 0.326 168 C C 1.113 176.113 174.990 0.015 0.000 1.328 168 C CA -1.041 57.984 59.018 0.012 0.000 1.741 168 C CB -1.212 26.538 27.740 0.016 0.000 1.998 168 C HN 0.382 nan 8.230 nan 0.000 0.585 169 G N 0.067 108.875 108.800 0.014 0.000 2.887 169 G HA2 0.703 4.669 3.960 0.010 0.000 0.277 169 G HA3 0.703 4.669 3.960 0.010 0.000 0.277 169 G C -0.856 174.056 174.900 0.021 0.000 1.346 169 G CA -0.110 45.001 45.100 0.018 0.000 1.058 169 G HN 0.364 nan 8.290 nan 0.000 0.535 170 S N -1.868 113.847 115.700 0.025 0.000 2.607 170 S HA 0.257 4.733 4.470 0.010 0.000 0.273 170 S C 0.724 175.342 174.600 0.030 0.000 1.148 170 S CA -0.644 57.570 58.200 0.023 0.000 0.833 170 S CB 2.145 65.356 63.200 0.018 0.000 1.130 170 S HN 0.639 nan 8.310 nan 0.000 0.470 171 Q N 1.329 121.141 119.800 0.021 0.000 2.135 171 Q HA -0.184 4.162 4.340 0.010 0.000 0.204 171 Q C 1.102 177.114 176.000 0.021 0.000 0.981 171 Q CA 1.792 57.605 55.803 0.018 0.000 0.856 171 Q CB -0.310 28.429 28.738 0.001 0.000 0.902 171 Q HN 0.708 nan 8.270 nan 0.000 0.425 172 N N -1.134 117.577 118.700 0.018 0.000 2.322 172 N HA 0.081 4.827 4.740 0.010 0.000 0.194 172 N C 0.840 176.368 175.510 0.029 0.000 1.126 172 N CA 0.834 53.896 53.050 0.019 0.000 0.845 172 N CB 0.769 39.262 38.487 0.010 0.000 0.976 172 N HN 0.252 nan 8.380 nan 0.000 0.475 173 G N -0.085 108.735 108.800 0.034 0.000 2.217 173 G HA2 -0.315 3.651 3.960 0.010 0.000 0.246 173 G HA3 -0.315 3.651 3.960 0.010 0.000 0.246 173 G C -0.248 174.663 174.900 0.019 0.000 0.990 173 G CA 0.058 45.175 45.100 0.028 0.000 0.627 173 G HN 0.451 nan 8.290 nan 0.000 0.522 174 K N 1.869 122.282 120.400 0.022 0.000 2.436 174 K HA 0.337 4.663 4.320 0.010 0.000 0.282 174 K C -2.416 174.197 176.600 0.022 0.000 1.044 174 K CA -1.077 55.223 56.287 0.023 0.000 1.028 174 K CB 0.672 33.182 32.500 0.017 0.000 0.919 174 K HN 0.160 nan 8.250 nan 0.000 0.474 175 P HA -0.008 nan 4.420 nan 0.000 0.275 175 P C 0.571 177.885 177.300 0.024 0.000 1.227 175 P CA -0.227 62.893 63.100 0.033 0.000 0.781 175 P CB 0.899 32.632 31.700 0.054 0.000 0.906 176 T N -0.566 114.002 114.554 0.023 0.000 3.067 176 T HA 0.144 4.500 4.350 0.010 0.000 0.257 176 T C 0.446 175.159 174.700 0.022 0.000 1.105 176 T CA 0.612 62.723 62.100 0.019 0.000 1.104 176 T CB -0.138 68.740 68.868 0.017 0.000 0.925 176 T HN 0.288 nan 8.240 nan 0.000 0.498 177 K N 0.574 120.995 120.400 0.034 0.000 2.482 177 K HA 0.550 4.876 4.320 0.010 0.000 0.257 177 K C -1.159 175.482 176.600 0.069 0.000 0.969 177 K CA -0.771 55.543 56.287 0.044 0.000 0.842 177 K CB 2.160 34.687 32.500 0.045 0.000 1.359 177 K HN -0.060 nan 8.250 nan 0.000 0.441 178 S N 1.427 117.176 115.700 0.082 0.000 2.422 178 S HA 0.208 4.684 4.470 0.010 0.000 0.283 178 S C -0.560 174.186 174.600 0.244 0.000 1.163 178 S CA -0.609 57.674 58.200 0.139 0.000 1.054 178 S CB -0.088 63.175 63.200 0.106 0.000 0.967 178 S HN 0.317 nan 8.310 nan 0.000 0.499 179 V N 6.416 126.523 119.914 0.322 0.000 2.328 179 V HA 0.405 4.531 4.120 0.010 0.000 0.278 179 V C 0.245 176.562 176.094 0.371 0.000 1.021 179 V CA -0.843 61.632 62.300 0.291 0.000 0.838 179 V CB 0.628 32.589 31.823 0.229 0.000 0.999 179 V HN 0.964 nan 8.190 nan 0.000 0.447 180 C N 6.642 126.051 119.300 0.182 0.000 2.456 180 C HA 0.646 5.112 4.460 0.010 0.000 0.325 180 C C 0.177 175.100 174.990 -0.112 0.000 1.217 180 C CA -0.720 58.206 59.018 -0.154 0.000 1.687 180 C CB 0.647 28.225 27.740 -0.271 0.000 2.270 180 C HN 0.829 nan 8.230 nan 0.000 0.499 181 I N 6.115 126.534 120.570 -0.252 0.000 2.260 181 I HA 0.126 4.302 4.170 0.010 0.000 0.297 181 I C 1.752 177.766 176.117 -0.172 0.000 1.143 181 I CA 0.166 61.339 61.300 -0.212 0.000 1.271 181 I CB 0.825 38.557 38.000 -0.448 0.000 1.461 181 I HN 0.938 nan 8.210 nan 0.000 0.530 182 T N 2.044 116.556 114.554 -0.070 0.000 2.951 182 T HA 0.213 4.569 4.350 0.010 0.000 0.268 182 T C 0.690 175.385 174.700 -0.008 0.000 1.073 182 T CA 0.477 62.550 62.100 -0.044 0.000 1.134 182 T CB 0.242 69.111 68.868 0.002 0.000 0.884 182 T HN 0.575 nan 8.240 nan 0.000 0.479 183 A N 0.448 123.292 122.820 0.039 0.000 2.610 183 A HA 0.745 5.071 4.320 0.010 0.000 0.291 183 A C -0.669 176.943 177.584 0.046 0.000 1.086 183 A CA -0.446 51.630 52.037 0.065 0.000 0.677 183 A CB 1.421 20.523 19.000 0.169 0.000 1.278 183 A HN 0.920 nan 8.150 nan 0.000 0.414 184 S N -0.695 114.946 115.700 -0.098 0.000 2.570 184 S HA 0.968 5.444 4.470 0.010 0.000 0.270 184 S C -0.118 174.135 174.600 -0.578 0.000 1.149 184 S CA 0.250 58.236 58.200 -0.356 0.000 0.837 184 S CB 1.255 64.463 63.200 0.012 0.000 1.124 184 S HN 2.754 nan 8.310 nan 0.000 0.465 185 G N 0.111 108.341 108.800 -0.951 0.000 2.452 185 G HA2 0.525 4.491 3.960 0.010 0.000 0.224 185 G HA3 0.525 4.491 3.960 0.010 0.000 0.224 185 G C -0.748 173.991 174.900 -0.268 0.000 1.208 185 G CA 0.227 45.074 45.100 -0.422 0.000 0.946 185 G HN 1.989 nan 8.290 nan 0.000 0.481 186 V N 0.000 119.945 119.914 0.052 0.000 2.409 186 V HA 0.000 4.126 4.120 0.010 0.000 0.244 186 V CA 0.000 62.379 62.300 0.131 0.000 1.235 186 V CB 0.000 31.830 31.823 0.012 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556