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 1huq_1_A DATA FIRST_RESID 19 DATA SEQUENCE ICQFKLVLLG ESAVGKSSLV LRFVKGQFHE YQESTIGAAF LTQTVCLDDT DATA SEQUENCE TVKFEIWDTA GQERYHSLAP MYYRGAQAAI VVYDITNTDT FARAKNWVKE DATA SEQUENCE LQRQASPNIV IALAGNKADL ASKRAVEFQE AQAYADDNSL LFMETSAKTA DATA SEQUENCE MNVNEIFMAI AKKL 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 19 I HA 0.000 nan 4.170 nan 0.000 0.288 19 I C 0.000 176.053 176.117 -0.107 0.000 1.063 19 I CA 0.000 61.267 61.300 -0.056 0.000 1.566 19 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 20 C N 3.866 123.064 119.300 -0.169 0.000 2.802 20 C HA 0.711 5.171 4.460 0.000 0.000 0.307 20 C C -0.500 174.152 174.990 -0.563 0.000 1.222 20 C CA -0.482 58.312 59.018 -0.373 0.000 1.580 20 C CB 2.229 29.764 27.740 -0.341 0.000 2.119 20 C HN 0.796 nan 8.230 nan 0.000 0.479 21 Q N 1.111 120.415 119.800 -0.827 0.000 2.305 21 Q HA 0.748 5.088 4.340 0.000 0.000 0.271 21 Q C -2.044 173.425 176.000 -0.886 0.000 1.046 21 Q CA -0.252 55.156 55.803 -0.658 0.000 0.798 21 Q CB 1.352 29.921 28.738 -0.282 0.000 1.286 21 Q HN 0.698 nan 8.270 nan 0.000 0.435 22 F N 1.205 121.109 119.950 -0.077 0.000 2.576 22 F HA 0.498 5.026 4.527 0.001 0.000 0.313 22 F C -0.346 175.511 175.800 0.095 0.000 1.078 22 F CA -1.045 56.951 58.000 -0.007 0.000 0.921 22 F CB 1.955 40.921 39.000 -0.058 0.000 1.232 22 F HN 0.251 nan 8.300 nan 0.000 0.459 23 K N 3.072 123.675 120.400 0.339 0.000 2.227 23 K HA 0.602 4.922 4.320 0.000 0.000 0.280 23 K C -1.175 175.628 176.600 0.339 0.000 1.041 23 K CA -0.471 56.018 56.287 0.337 0.000 0.905 23 K CB 1.838 34.534 32.500 0.326 0.000 1.068 23 K HN 0.547 nan 8.250 nan 0.000 0.470 24 L N 3.335 124.768 121.223 0.350 0.000 2.386 24 L HA 0.551 4.891 4.340 0.000 0.000 0.271 24 L C -1.431 175.614 176.870 0.292 0.000 0.993 24 L CA -0.995 54.026 54.840 0.301 0.000 0.819 24 L CB 1.920 44.189 42.059 0.349 0.000 1.294 24 L HN 0.409 nan 8.230 nan 0.000 0.414 25 V N 5.545 125.596 119.914 0.229 0.000 2.656 25 V HA 0.563 4.683 4.120 0.000 0.000 0.307 25 V C -1.054 175.088 176.094 0.081 0.000 1.051 25 V CA -0.500 61.930 62.300 0.217 0.000 0.893 25 V CB 2.113 34.091 31.823 0.259 0.000 0.999 25 V HN 0.658 nan 8.190 nan 0.000 0.426 26 L N 7.051 128.299 121.223 0.041 0.000 2.307 26 L HA 0.670 5.010 4.340 0.000 0.000 0.284 26 L C -0.514 176.262 176.870 -0.157 0.000 1.023 26 L CA 0.134 54.943 54.840 -0.053 0.000 0.810 26 L CB 1.610 43.654 42.059 -0.025 0.000 1.231 26 L HN 0.529 nan 8.230 nan 0.000 0.423 27 L N 2.482 123.534 121.223 -0.285 0.000 2.388 27 L HA 1.027 5.367 4.340 0.000 0.000 0.264 27 L C 0.019 176.557 176.870 -0.553 0.000 0.998 27 L CA -0.621 53.838 54.840 -0.635 0.000 0.817 27 L CB 2.297 43.724 42.059 -1.054 0.000 1.338 27 L HN 0.685 nan 8.230 nan 0.000 0.414 28 G N 0.581 109.037 108.800 -0.574 0.000 2.340 28 G HA2 0.271 4.231 3.960 0.000 0.000 0.300 28 G HA3 0.271 4.231 3.960 0.000 0.000 0.300 28 G C -1.788 173.216 174.900 0.174 0.000 1.488 28 G CA -0.811 44.242 45.100 -0.077 0.000 0.878 28 G HN 0.512 nan 8.290 nan 0.000 0.618 29 E N 0.309 120.681 120.200 0.286 0.000 2.436 29 E HA 0.406 4.756 4.350 0.000 0.000 0.262 29 E C 0.954 177.655 176.600 0.168 0.000 1.063 29 E CA 0.550 57.097 56.400 0.244 0.000 0.944 29 E CB 0.837 30.656 29.700 0.198 0.000 0.950 29 E HN 0.732 nan 8.360 nan 0.000 0.444 30 S N 2.595 118.391 115.700 0.161 0.000 2.560 30 S HA 0.342 4.812 4.470 0.000 0.000 0.284 30 S C 0.455 175.120 174.600 0.109 0.000 1.327 30 S CA 0.579 58.857 58.200 0.130 0.000 1.055 30 S CB -0.173 63.111 63.200 0.140 0.000 0.868 30 S HN 1.302 nan 8.310 nan 0.000 0.506 31 A N 2.014 124.889 122.820 0.091 0.000 3.383 31 A HA -0.189 4.131 4.320 0.000 0.000 0.264 31 A C 1.325 178.958 177.584 0.081 0.000 1.154 31 A CA 1.331 53.417 52.037 0.082 0.000 1.179 31 A CB -2.922 16.128 19.000 0.083 0.000 1.133 31 A HN 1.888 nan 8.150 nan 0.000 0.933 32 V N -3.469 116.495 119.914 0.084 0.000 2.809 32 V HA 0.471 4.591 4.120 0.000 0.000 0.256 32 V C 1.949 178.074 176.094 0.052 0.000 1.080 32 V CA 1.663 64.009 62.300 0.077 0.000 1.102 32 V CB -0.328 31.554 31.823 0.098 0.000 0.705 32 V HN 2.523 nan 8.190 nan 0.000 0.475 33 G N -0.012 108.821 108.800 0.055 0.000 2.147 33 G HA2 -0.175 3.785 3.960 0.000 0.000 0.128 33 G HA3 -0.175 3.785 3.960 0.000 0.000 0.128 33 G C 0.486 175.411 174.900 0.043 0.000 1.026 33 G CA 0.218 45.354 45.100 0.059 0.000 0.693 33 G HN 0.458 nan 8.290 nan 0.000 0.499 34 K N 0.441 120.858 120.400 0.028 0.000 2.026 34 K HA -0.028 4.292 4.320 0.000 0.000 0.208 34 K C 2.597 179.211 176.600 0.025 0.000 1.048 34 K CA 1.688 57.984 56.287 0.015 0.000 0.929 34 K CB -0.235 32.259 32.500 -0.009 0.000 0.713 34 K HN 0.263 nan 8.250 nan 0.000 0.439 35 S N 0.755 116.465 115.700 0.017 0.000 2.382 35 S HA -0.104 4.366 4.470 0.000 0.000 0.228 35 S C 2.083 176.688 174.600 0.009 0.000 1.027 35 S CA 1.316 59.520 58.200 0.006 0.000 0.991 35 S CB -0.132 63.069 63.200 0.000 0.000 0.823 35 S HN 0.229 nan 8.310 nan 0.000 0.469 36 S N 1.654 117.375 115.700 0.035 0.000 2.368 36 S HA 0.036 4.506 4.470 0.000 0.000 0.225 36 S C 1.793 176.449 174.600 0.094 0.000 1.030 36 S CA 0.855 59.101 58.200 0.077 0.000 0.999 36 S CB -0.387 62.937 63.200 0.206 0.000 0.844 36 S HN 0.360 nan 8.310 nan 0.000 0.459 37 L N 1.008 122.283 121.223 0.086 0.000 2.046 37 L HA -0.097 4.243 4.340 0.000 0.000 0.208 37 L C 2.344 179.293 176.870 0.131 0.000 1.077 37 L CA 0.922 55.828 54.840 0.110 0.000 0.747 37 L CB -0.658 41.460 42.059 0.100 0.000 0.896 37 L HN 0.204 nan 8.230 nan 0.000 0.432 38 V N -0.228 119.743 119.914 0.095 0.000 2.295 38 V HA -0.290 3.830 4.120 0.000 0.000 0.246 38 V C 2.365 178.437 176.094 -0.036 0.000 1.049 38 V CA 1.652 63.975 62.300 0.038 0.000 1.024 38 V CB -0.468 31.361 31.823 0.009 0.000 0.648 38 V HN 0.325 nan 8.190 nan 0.000 0.447 39 L N 0.555 121.751 121.223 -0.045 0.000 2.042 39 L HA -0.182 4.158 4.340 0.000 0.000 0.210 39 L C 2.563 179.377 176.870 -0.095 0.000 1.076 39 L CA 2.239 57.020 54.840 -0.098 0.000 0.749 39 L CB -0.648 41.318 42.059 -0.155 0.000 0.893 39 L HN 0.259 nan 8.230 nan 0.000 0.432 40 R N -0.938 119.543 120.500 -0.031 0.000 2.081 40 R HA -0.222 4.118 4.340 0.000 0.000 0.235 40 R C 2.147 178.430 176.300 -0.030 0.000 1.131 40 R CA 2.116 58.209 56.100 -0.011 0.000 0.960 40 R CB -1.118 29.206 30.300 0.040 0.000 0.856 40 R HN 0.458 nan 8.270 nan 0.000 0.436 41 F N -0.217 119.593 119.950 -0.233 0.000 2.128 41 F HA -0.032 4.496 4.527 0.001 0.000 0.295 41 F C 1.784 177.363 175.800 -0.367 0.000 1.100 41 F CA 1.386 59.149 58.000 -0.395 0.000 1.260 41 F CB -0.359 38.120 39.000 -0.868 0.000 1.009 41 F HN -0.110 nan 8.300 nan 0.000 0.476 42 V N 0.108 119.758 119.914 -0.439 0.000 2.407 42 V HA -0.168 3.952 4.120 0.000 0.000 0.245 42 V C 1.805 177.710 176.094 -0.314 0.000 1.041 42 V CA 2.034 64.055 62.300 -0.465 0.000 1.040 42 V CB -0.461 31.185 31.823 -0.295 0.000 0.671 42 V HN 0.254 nan 8.190 nan 0.000 0.455 43 K N -0.880 119.391 120.400 -0.214 0.000 2.402 43 K HA 0.356 4.676 4.320 0.000 0.000 0.204 43 K C 1.278 177.804 176.600 -0.123 0.000 1.056 43 K CA 0.600 56.797 56.287 -0.150 0.000 1.069 43 K CB 1.200 33.636 32.500 -0.105 0.000 0.888 43 K HN 0.427 nan 8.250 nan 0.000 0.546 44 G N 2.477 111.200 108.800 -0.128 0.000 2.168 44 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 44 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 44 G C -0.250 174.616 174.900 -0.056 0.000 0.997 44 G CA 0.453 45.503 45.100 -0.084 0.000 0.708 44 G HN 0.351 nan 8.290 nan 0.000 0.520 45 Q N -1.320 118.428 119.800 -0.086 0.000 2.248 45 Q HA 0.778 5.118 4.340 0.000 0.000 0.263 45 Q C -0.962 174.951 176.000 -0.145 0.000 1.007 45 Q CA -0.969 54.763 55.803 -0.119 0.000 0.877 45 Q CB 2.139 30.756 28.738 -0.201 0.000 1.315 45 Q HN 0.438 nan 8.270 nan 0.000 0.454 46 F N 0.813 120.587 119.950 -0.293 0.000 2.585 46 F HA 0.357 4.884 4.527 0.000 0.000 0.319 46 F C -1.538 174.144 175.800 -0.196 0.000 1.165 46 F CA -0.486 57.359 58.000 -0.259 0.000 0.949 46 F CB 1.355 40.278 39.000 -0.128 0.000 1.218 46 F HN 0.567 nan 8.300 nan 0.000 0.453 47 H N 4.515 123.052 119.070 -0.889 0.000 2.595 47 H HA 0.203 4.760 4.556 0.000 0.000 0.313 47 H C 0.576 175.279 175.328 -1.041 0.000 1.023 47 H CA -0.595 55.031 56.048 -0.704 0.000 1.218 47 H CB 1.722 31.288 29.762 -0.326 0.000 1.403 47 H HN 0.687 nan 8.280 nan 0.000 0.477 48 E N 2.668 122.364 120.200 -0.841 0.000 2.267 48 E HA -0.151 4.199 4.350 0.000 0.000 0.197 48 E C -0.552 175.601 176.600 -0.746 0.000 0.998 48 E CA 1.275 57.211 56.400 -0.774 0.000 0.830 48 E CB 0.093 29.335 29.700 -0.763 0.000 0.751 48 E HN 0.632 nan 8.360 nan 0.000 0.491 49 Y N 0.468 120.688 120.300 -0.132 0.000 2.944 49 Y HA 0.373 4.923 4.550 0.000 0.000 0.335 49 Y C -0.190 175.666 175.900 -0.073 0.000 1.075 49 Y CA -1.110 56.943 58.100 -0.078 0.000 1.240 49 Y CB 0.786 39.207 38.460 -0.066 0.000 1.167 49 Y HN -0.156 nan 8.280 nan 0.000 0.555 50 Q N 2.590 122.405 119.800 0.024 0.000 2.293 50 Q HA 0.232 4.572 4.340 0.000 0.000 0.261 50 Q C -0.693 175.333 176.000 0.043 0.000 0.960 50 Q CA -0.646 55.170 55.803 0.021 0.000 0.882 50 Q CB 1.264 29.982 28.738 -0.033 0.000 1.275 50 Q HN 0.604 nan 8.270 nan 0.000 0.445 51 E N 2.300 122.524 120.200 0.039 0.000 2.259 51 E HA 0.220 4.570 4.350 0.000 0.000 0.281 51 E C -0.810 175.811 176.600 0.035 0.000 1.027 51 E CA -0.258 56.165 56.400 0.038 0.000 0.838 51 E CB 0.969 30.686 29.700 0.029 0.000 1.066 51 E HN 0.658 nan 8.360 nan 0.000 0.401 52 S N 3.187 118.914 115.700 0.046 0.000 2.563 52 S HA -0.025 4.445 4.470 0.000 0.000 0.294 52 S C -0.200 174.415 174.600 0.025 0.000 1.279 52 S CA -0.140 58.090 58.200 0.049 0.000 1.069 52 S CB 0.314 63.560 63.200 0.078 0.000 0.828 52 S HN 0.539 nan 8.310 nan 0.000 0.497 53 T N 5.966 120.516 114.554 -0.008 0.000 2.919 53 T HA 0.295 4.645 4.350 0.000 0.000 0.302 53 T C 0.156 174.759 174.700 -0.162 0.000 1.031 53 T CA 0.033 62.093 62.100 -0.066 0.000 1.127 53 T CB 0.117 68.935 68.868 -0.083 0.000 0.952 53 T HN 0.558 nan 8.240 nan 0.000 0.540 54 I N 3.069 123.531 120.570 -0.180 0.000 2.371 54 I HA 0.443 4.613 4.170 0.000 0.000 0.282 54 I C 1.235 177.123 176.117 -0.382 0.000 1.031 54 I CA -0.131 61.001 61.300 -0.280 0.000 1.180 54 I CB 0.511 38.507 38.000 -0.006 0.000 1.336 54 I HN 0.946 nan 8.210 nan 0.000 0.467 55 G N 5.301 113.567 108.800 -0.890 0.000 4.951 55 G HA2 -0.144 3.816 3.960 0.000 0.000 0.295 55 G HA3 -0.144 3.816 3.960 0.000 0.000 0.295 55 G C 0.042 174.795 174.900 -0.247 0.000 1.540 55 G CA 0.164 45.043 45.100 -0.369 0.000 1.044 55 G HN 1.259 nan 8.290 nan 0.000 0.731 56 A N -1.041 121.687 122.820 -0.153 0.000 2.590 56 A HA 0.942 5.262 4.320 0.000 0.000 0.294 56 A C -0.418 177.190 177.584 0.040 0.000 1.046 56 A CA 0.751 52.692 52.037 -0.159 0.000 0.684 56 A CB 0.507 19.154 19.000 -0.589 0.000 1.279 56 A HN 2.470 nan 8.150 nan 0.000 0.415 57 A N 0.499 123.343 122.820 0.041 0.000 2.380 57 A HA 0.897 5.217 4.320 0.000 0.000 0.315 57 A C -1.170 176.397 177.584 -0.028 0.000 1.101 57 A CA -0.457 51.597 52.037 0.029 0.000 0.771 57 A CB 0.990 19.982 19.000 -0.014 0.000 1.287 57 A HN 1.780 nan 8.150 nan 0.000 0.436 58 F N 1.297 121.067 119.950 -0.300 0.000 2.520 58 F HA 0.758 5.285 4.527 0.000 0.000 0.322 58 F C -1.374 174.243 175.800 -0.305 0.000 1.103 58 F CA -0.722 56.958 58.000 -0.533 0.000 0.926 58 F CB 1.472 39.948 39.000 -0.872 0.000 1.154 58 F HN 0.422 nan 8.300 nan 0.000 0.453 59 L N 3.591 124.317 121.223 -0.828 0.000 2.465 59 L HA 0.659 4.999 4.340 0.000 0.000 0.257 59 L C -0.569 175.930 176.870 -0.618 0.000 0.988 59 L CA -0.571 53.980 54.840 -0.482 0.000 0.827 59 L CB 2.644 44.538 42.059 -0.276 0.000 1.397 59 L HN 0.686 nan 8.230 nan 0.000 0.410 60 T N -1.049 113.330 114.554 -0.291 0.000 2.907 60 T HA 0.866 5.217 4.350 0.000 0.000 0.292 60 T C -0.914 173.719 174.700 -0.111 0.000 1.043 60 T CA -0.752 61.250 62.100 -0.163 0.000 1.003 60 T CB 2.239 71.094 68.868 -0.021 0.000 1.084 60 T HN 0.525 nan 8.240 nan 0.000 0.483 61 Q N 0.500 120.288 119.800 -0.020 0.000 2.309 61 Q HA 0.566 4.906 4.340 0.000 0.000 0.273 61 Q C -1.682 174.387 176.000 0.115 0.000 1.040 61 Q CA -0.313 55.430 55.803 -0.100 0.000 0.834 61 Q CB 2.364 30.822 28.738 -0.467 0.000 1.345 61 Q HN 0.848 nan 8.270 nan 0.000 0.414 62 T N 3.063 117.632 114.554 0.024 0.000 2.786 62 T HA 0.677 5.027 4.350 0.000 0.000 0.283 62 T C -0.705 174.046 174.700 0.085 0.000 0.992 62 T CA -0.338 61.812 62.100 0.084 0.000 0.954 62 T CB 0.811 69.691 68.868 0.020 0.000 0.934 62 T HN 0.580 nan 8.240 nan 0.000 0.440 63 V N 0.157 120.187 119.914 0.193 0.000 3.046 63 V HA 0.763 4.883 4.120 0.000 0.000 0.316 63 V C -0.188 175.989 176.094 0.139 0.000 1.104 63 V CA -1.163 61.248 62.300 0.186 0.000 1.006 63 V CB 1.572 33.616 31.823 0.368 0.000 1.058 63 V HN 0.964 nan 8.190 nan 0.000 0.440 64 C N 4.465 123.829 119.300 0.108 0.000 2.285 64 C HA 0.815 5.275 4.460 0.000 0.000 0.335 64 C C -0.469 174.581 174.990 0.100 0.000 1.267 64 C CA -0.275 58.792 59.018 0.081 0.000 1.762 64 C CB -0.437 27.334 27.740 0.052 0.000 2.365 64 C HN 0.988 nan 8.230 nan 0.000 0.527 65 L N 6.732 128.013 121.223 0.095 0.000 2.406 65 L HA 0.476 4.816 4.340 0.000 0.000 0.270 65 L C -0.495 176.417 176.870 0.070 0.000 0.982 65 L CA 0.357 55.256 54.840 0.098 0.000 0.843 65 L CB 1.073 43.209 42.059 0.129 0.000 1.225 65 L HN 0.801 nan 8.230 nan 0.000 0.412 66 D N 4.536 124.970 120.400 0.057 0.000 2.982 66 D HA -0.215 4.426 4.640 0.000 0.000 0.207 66 D C 0.300 176.624 176.300 0.039 0.000 1.258 66 D CA 1.621 55.648 54.000 0.044 0.000 0.758 66 D CB -0.415 40.410 40.800 0.041 0.000 0.886 66 D HN 0.803 nan 8.370 nan 0.000 0.389 67 D N -2.218 118.202 120.400 0.034 0.000 2.978 67 D HA -0.196 4.444 4.640 0.000 0.000 0.205 67 D C 0.317 176.634 176.300 0.028 0.000 1.093 67 D CA 1.885 55.902 54.000 0.028 0.000 1.006 67 D CB -1.328 39.486 40.800 0.023 0.000 1.116 67 D HN 0.518 nan 8.370 nan 0.000 0.419 68 T N -0.219 114.358 114.554 0.038 0.000 2.841 68 T HA 0.451 4.801 4.350 0.000 0.000 0.285 68 T C -0.589 174.135 174.700 0.040 0.000 0.991 68 T CA -0.293 61.828 62.100 0.036 0.000 0.966 68 T CB 1.304 70.202 68.868 0.049 0.000 0.962 68 T HN -0.105 nan 8.240 nan 0.000 0.438 69 T N 4.650 119.216 114.554 0.019 0.000 2.739 69 T HA 0.407 4.757 4.350 0.000 0.000 0.298 69 T C -0.087 174.606 174.700 -0.012 0.000 0.929 69 T CA -0.294 61.815 62.100 0.015 0.000 1.014 69 T CB 0.220 69.088 68.868 0.000 0.000 0.914 69 T HN 0.449 nan 8.240 nan 0.000 0.509 70 V N 5.079 124.998 119.914 0.008 0.000 2.394 70 V HA 0.412 4.532 4.120 0.000 0.000 0.282 70 V C 0.297 176.325 176.094 -0.110 0.000 1.031 70 V CA -0.822 61.432 62.300 -0.077 0.000 0.881 70 V CB 1.484 33.285 31.823 -0.037 0.000 0.982 70 V HN 0.675 nan 8.190 nan 0.000 0.451 71 K N 4.667 124.957 120.400 -0.183 0.000 2.265 71 K HA 0.538 4.858 4.320 0.000 0.000 0.267 71 K C -1.454 175.081 176.600 -0.110 0.000 0.994 71 K CA -0.475 55.768 56.287 -0.074 0.000 0.860 71 K CB 0.803 33.271 32.500 -0.052 0.000 1.099 71 K HN 0.452 nan 8.250 nan 0.000 0.448 72 F N 2.777 122.799 119.950 0.121 0.000 2.410 72 F HA 0.236 4.763 4.527 -0.001 0.000 0.349 72 F C 0.447 176.266 175.800 0.032 0.000 1.117 72 F CA -0.483 57.612 58.000 0.159 0.000 1.104 72 F CB 1.433 40.579 39.000 0.242 0.000 1.122 72 F HN 0.387 nan 8.300 nan 0.000 0.483 73 E N 5.291 125.614 120.200 0.205 0.000 2.035 73 E HA 0.354 4.704 4.350 0.000 0.000 0.271 73 E C -0.655 175.887 176.600 -0.098 0.000 0.953 73 E CA -0.246 56.162 56.400 0.014 0.000 0.777 73 E CB 1.187 31.043 29.700 0.261 0.000 1.104 73 E HN 0.504 nan 8.360 nan 0.000 0.408 74 I N 2.183 122.469 120.570 -0.473 0.000 2.377 74 I HA 0.288 4.458 4.170 0.000 0.000 0.293 74 I C -0.527 175.274 176.117 -0.526 0.000 0.987 74 I CA -0.731 60.405 61.300 -0.274 0.000 1.185 74 I CB 1.055 38.973 38.000 -0.136 0.000 1.341 74 I HN 0.371 nan 8.210 nan 0.000 0.455 75 W N 5.126 126.382 121.300 -0.074 0.000 2.296 75 W HA 0.252 4.912 4.660 -0.001 0.000 0.316 75 W C -0.243 176.217 176.519 -0.099 0.000 1.022 75 W CA -0.482 56.843 57.345 -0.033 0.000 1.324 75 W CB 1.105 30.620 29.460 0.092 0.000 1.227 75 W HN 0.363 nan 8.180 nan 0.000 0.409 76 D N 3.384 123.831 120.400 0.077 0.000 2.441 76 D HA 0.111 4.751 4.640 0.000 0.000 0.221 76 D C 0.391 176.660 176.300 -0.051 0.000 1.156 76 D CA -0.058 53.944 54.000 0.004 0.000 0.896 76 D CB 0.679 41.463 40.800 -0.025 0.000 1.028 76 D HN 0.208 nan 8.370 nan 0.000 0.509 77 T N 0.702 115.201 114.554 -0.092 0.000 2.904 77 T HA 0.593 4.943 4.350 0.000 0.000 0.290 77 T C 0.480 175.115 174.700 -0.108 0.000 1.018 77 T CA -0.988 61.017 62.100 -0.158 0.000 1.075 77 T CB 1.456 70.260 68.868 -0.107 0.000 0.986 77 T HN 0.380 nan 8.240 nan 0.000 0.523 78 A N 1.731 124.466 122.820 -0.141 0.000 2.451 78 A HA 0.557 4.877 4.320 0.000 0.000 0.266 78 A C 1.542 179.168 177.584 0.071 0.000 1.119 78 A CA -0.246 51.712 52.037 -0.133 0.000 0.786 78 A CB -0.289 18.384 19.000 -0.545 0.000 1.061 78 A HN 1.171 nan 8.150 nan 0.000 0.503 79 G N 1.583 110.450 108.800 0.113 0.000 2.572 79 G HA2 0.003 3.963 3.960 0.000 0.000 0.216 79 G HA3 0.003 3.963 3.960 0.000 0.000 0.216 79 G C 0.670 175.748 174.900 0.297 0.000 1.133 79 G CA 0.064 45.284 45.100 0.200 0.000 0.791 79 G HN 0.812 nan 8.290 nan 0.000 0.538 80 Q N 0.405 120.409 119.800 0.339 0.000 2.286 80 Q HA 0.080 4.420 4.340 0.000 0.000 0.290 80 Q C 0.940 177.128 176.000 0.313 0.000 1.049 80 Q CA -0.035 55.963 55.803 0.325 0.000 0.923 80 Q CB 0.794 29.747 28.738 0.359 0.000 1.183 80 Q HN 0.490 nan 8.270 nan 0.000 0.383 81 E N 2.401 122.718 120.200 0.195 0.000 2.147 81 E HA -0.313 4.037 4.350 0.000 0.000 0.199 81 E C 1.690 178.369 176.600 0.132 0.000 1.005 81 E CA 1.726 58.226 56.400 0.166 0.000 0.810 81 E CB -0.157 29.602 29.700 0.098 0.000 0.736 81 E HN 0.559 nan 8.360 nan 0.000 0.460 82 R N 0.133 120.625 120.500 -0.014 0.000 2.293 82 R HA -0.145 4.195 4.340 0.000 0.000 0.219 82 R C 0.948 177.106 176.300 -0.236 0.000 1.091 82 R CA 1.354 57.347 56.100 -0.178 0.000 1.004 82 R CB -0.334 29.766 30.300 -0.333 0.000 0.865 82 R HN 0.304 nan 8.270 nan 0.000 0.469 83 Y N -0.896 119.516 120.300 0.186 0.000 2.467 83 Y HA 0.142 4.692 4.550 -0.000 0.000 0.250 83 Y C 2.030 178.115 175.900 0.309 0.000 1.155 83 Y CA -0.175 58.053 58.100 0.213 0.000 1.249 83 Y CB -0.092 38.492 38.460 0.206 0.000 1.146 83 Y HN 0.215 nan 8.280 nan 0.000 0.524 84 H N 0.459 119.714 119.070 0.309 0.000 2.357 84 H HA -0.228 4.328 4.556 -0.000 0.000 0.296 84 H C 2.281 177.758 175.328 0.248 0.000 1.108 84 H CA 1.482 57.725 56.048 0.325 0.000 1.273 84 H CB 0.275 30.131 29.762 0.156 0.000 1.367 84 H HN 0.384 nan 8.280 nan 0.000 0.498 85 S N 0.152 115.973 115.700 0.201 0.000 2.469 85 S HA -0.108 4.362 4.470 0.000 0.000 0.238 85 S C 1.941 176.582 174.600 0.069 0.000 0.998 85 S CA 1.084 59.314 58.200 0.052 0.000 0.957 85 S CB -0.329 62.872 63.200 0.001 0.000 0.764 85 S HN 0.442 nan 8.310 nan 0.000 0.514 86 L N 0.557 121.874 121.223 0.157 0.000 2.477 86 L HA 0.297 4.637 4.340 0.000 0.000 0.220 86 L C 2.929 179.771 176.870 -0.048 0.000 1.106 86 L CA 0.487 55.357 54.840 0.051 0.000 0.851 86 L CB -0.697 41.484 42.059 0.203 0.000 0.994 86 L HN 0.371 nan 8.230 nan 0.000 0.462 87 A N 1.461 124.412 122.820 0.218 0.000 1.903 87 A HA -0.180 4.140 4.320 0.000 0.000 0.219 87 A C -0.058 177.346 177.584 -0.299 0.000 1.191 87 A CA 1.981 54.176 52.037 0.263 0.000 0.638 87 A CB -1.790 17.629 19.000 0.698 0.000 0.823 87 A HN 0.256 nan 8.150 nan 0.000 0.451 88 P HA -0.181 nan 4.420 nan 0.000 0.217 88 P C 1.570 178.399 177.300 -0.784 0.000 1.148 88 P CA 1.283 63.695 63.100 -1.147 0.000 0.828 88 P CB -0.154 31.211 31.700 -0.558 0.000 0.783 89 M N -2.492 116.682 119.600 -0.711 0.000 2.267 89 M HA -0.158 4.322 4.480 0.000 0.000 0.263 89 M C 1.660 177.449 176.300 -0.853 0.000 1.063 89 M CA 1.892 56.719 55.300 -0.787 0.000 1.090 89 M CB -1.461 30.529 32.600 -1.016 0.000 1.392 89 M HN 0.169 nan 8.290 nan 0.000 0.422 90 Y N -1.725 118.328 120.300 -0.411 0.000 2.503 90 Y HA -0.108 4.442 4.550 -0.000 0.000 0.277 90 Y C 2.142 177.971 175.900 -0.120 0.000 1.102 90 Y CA 0.201 58.043 58.100 -0.430 0.000 1.261 90 Y CB -0.444 37.802 38.460 -0.357 0.000 1.096 90 Y HN 0.292 nan 8.280 nan 0.000 0.546 91 Y N -0.295 120.032 120.300 0.045 0.000 2.497 91 Y HA 0.308 4.859 4.550 0.001 0.000 0.265 91 Y C 2.044 177.979 175.900 0.057 0.000 1.111 91 Y CA -0.688 57.458 58.100 0.076 0.000 1.288 91 Y CB -0.770 37.746 38.460 0.093 0.000 1.082 91 Y HN -0.130 nan 8.280 nan 0.000 0.536 92 R N 1.087 121.625 120.500 0.063 0.000 2.096 92 R HA -0.105 4.235 4.340 0.000 0.000 0.240 92 R C 1.859 178.231 176.300 0.119 0.000 1.139 92 R CA 1.878 58.031 56.100 0.089 0.000 0.952 92 R CB -0.796 29.461 30.300 -0.070 0.000 0.854 92 R HN 0.543 nan 8.270 nan 0.000 0.436 93 G N -0.821 108.039 108.800 0.100 0.000 3.233 93 G HA2 0.332 4.292 3.960 0.000 0.000 0.234 93 G HA3 0.332 4.292 3.960 0.000 0.000 0.234 93 G C -0.206 174.797 174.900 0.173 0.000 1.137 93 G CA 0.154 45.328 45.100 0.123 0.000 0.763 93 G HN 0.440 nan 8.290 nan 0.000 0.549 94 A N 0.018 122.959 122.820 0.203 0.000 2.440 94 A HA 0.459 4.779 4.320 0.000 0.000 0.251 94 A C 1.019 178.712 177.584 0.181 0.000 1.089 94 A CA -0.124 52.047 52.037 0.224 0.000 0.779 94 A CB 0.513 19.659 19.000 0.245 0.000 1.022 94 A HN 0.367 nan 8.150 nan 0.000 0.492 95 Q N 0.390 120.303 119.800 0.188 0.000 2.402 95 Q HA 0.364 4.704 4.340 0.000 0.000 0.206 95 Q C 0.322 176.374 176.000 0.088 0.000 0.919 95 Q CA 0.873 56.764 55.803 0.146 0.000 0.923 95 Q CB 0.377 29.240 28.738 0.209 0.000 1.048 95 Q HN 0.878 nan 8.270 nan 0.000 0.515 96 A N 0.006 122.891 122.820 0.108 0.000 2.594 96 A HA 0.827 5.147 4.320 0.000 0.000 0.295 96 A C -1.755 175.871 177.584 0.071 0.000 1.071 96 A CA -0.411 51.661 52.037 0.058 0.000 0.685 96 A CB 1.493 20.512 19.000 0.032 0.000 1.285 96 A HN 0.074 nan 8.150 nan 0.000 0.405 97 A N 0.844 123.673 122.820 0.016 0.000 2.475 97 A HA 0.807 5.127 4.320 0.000 0.000 0.301 97 A C -1.202 176.347 177.584 -0.059 0.000 1.059 97 A CA -0.364 51.672 52.037 -0.001 0.000 0.710 97 A CB 0.985 19.982 19.000 -0.006 0.000 1.288 97 A HN 0.859 nan 8.150 nan 0.000 0.408 98 I N 2.309 122.824 120.570 -0.090 0.000 2.411 98 I HA 0.310 4.480 4.170 0.000 0.000 0.284 98 I C -0.805 175.260 176.117 -0.087 0.000 1.012 98 I CA -0.813 60.410 61.300 -0.128 0.000 1.119 98 I CB 1.812 39.662 38.000 -0.249 0.000 1.261 98 I HN 0.310 nan 8.210 nan 0.000 0.448 99 V N 7.432 127.333 119.914 -0.021 0.000 2.385 99 V HA 0.280 4.400 4.120 0.000 0.000 0.269 99 V C 0.238 176.389 176.094 0.094 0.000 1.043 99 V CA -0.543 61.765 62.300 0.013 0.000 0.906 99 V CB 1.467 33.352 31.823 0.103 0.000 0.995 99 V HN 0.380 nan 8.190 nan 0.000 0.467 100 V N 6.558 126.506 119.914 0.057 0.000 2.472 100 V HA 0.590 4.710 4.120 0.000 0.000 0.290 100 V C -0.453 175.768 176.094 0.212 0.000 1.037 100 V CA -0.618 61.733 62.300 0.085 0.000 0.908 100 V CB 1.201 33.024 31.823 0.000 0.000 0.985 100 V HN 0.876 nan 8.190 nan 0.000 0.454 101 Y N 0.712 121.082 120.300 0.116 0.000 2.638 101 Y HA 0.804 5.353 4.550 -0.001 0.000 0.339 101 Y C -0.955 175.008 175.900 0.105 0.000 1.084 101 Y CA -1.540 56.643 58.100 0.139 0.000 1.068 101 Y CB 1.679 40.271 38.460 0.220 0.000 1.294 101 Y HN 0.500 nan 8.280 nan 0.000 0.480 102 D N 2.065 122.585 120.400 0.200 0.000 2.349 102 D HA 0.176 4.816 4.640 0.000 0.000 0.232 102 D C 0.888 177.281 176.300 0.155 0.000 1.071 102 D CA -0.616 53.427 54.000 0.073 0.000 0.832 102 D CB 1.228 42.092 40.800 0.107 0.000 1.086 102 D HN 0.808 nan 8.370 nan 0.000 0.504 103 I N 1.654 122.233 120.570 0.015 0.000 2.657 103 I HA -0.150 4.020 4.170 0.000 0.000 0.261 103 I C 1.380 177.554 176.117 0.095 0.000 1.212 103 I CA 1.528 62.893 61.300 0.108 0.000 1.453 103 I CB -0.389 37.635 38.000 0.040 0.000 1.092 103 I HN 0.326 nan 8.210 nan 0.000 0.452 104 T N -2.055 112.543 114.554 0.074 0.000 3.107 104 T HA 0.112 4.462 4.350 0.000 0.000 0.249 104 T C 0.643 175.388 174.700 0.075 0.000 1.096 104 T CA -0.216 61.920 62.100 0.061 0.000 1.012 104 T CB -0.440 68.455 68.868 0.044 0.000 0.977 104 T HN 0.424 nan 8.240 nan 0.000 0.527 105 N N 0.453 119.219 118.700 0.111 0.000 2.549 105 N HA 0.268 5.008 4.740 0.000 0.000 0.281 105 N C 0.536 176.129 175.510 0.138 0.000 1.084 105 N CA -0.219 52.898 53.050 0.111 0.000 0.862 105 N CB 1.950 40.505 38.487 0.113 0.000 1.333 105 N HN -0.017 nan 8.380 nan 0.000 0.523 106 T N 1.453 116.068 114.554 0.101 0.000 2.788 106 T HA -0.111 4.239 4.350 0.000 0.000 0.268 106 T C 0.711 175.481 174.700 0.117 0.000 1.044 106 T CA 1.264 63.431 62.100 0.112 0.000 1.139 106 T CB 0.061 68.972 68.868 0.072 0.000 0.867 106 T HN 0.478 nan 8.240 nan 0.000 0.454 107 D N 1.246 121.695 120.400 0.082 0.000 2.123 107 D HA -0.096 4.544 4.640 0.000 0.000 0.196 107 D C 2.554 178.896 176.300 0.070 0.000 0.992 107 D CA 1.784 55.816 54.000 0.053 0.000 0.833 107 D CB -0.747 40.081 40.800 0.047 0.000 0.954 107 D HN 0.563 nan 8.370 nan 0.000 0.455 108 T N -1.564 113.069 114.554 0.132 0.000 2.915 108 T HA -0.171 4.179 4.350 0.000 0.000 0.269 108 T C 1.887 176.707 174.700 0.201 0.000 1.071 108 T CA 0.496 62.704 62.100 0.180 0.000 1.132 108 T CB -0.518 68.489 68.868 0.232 0.000 0.878 108 T HN 0.054 nan 8.240 nan 0.000 0.479 109 F N 2.700 122.616 119.950 -0.058 0.000 2.163 109 F HA 0.353 4.879 4.527 -0.001 0.000 0.297 109 F C 2.581 178.190 175.800 -0.318 0.000 1.094 109 F CA 0.280 58.060 58.000 -0.367 0.000 1.290 109 F CB -1.035 37.665 39.000 -0.501 0.000 1.017 109 F HN 0.267 nan 8.300 nan 0.000 0.483 110 A N 0.373 123.010 122.820 -0.304 0.000 1.933 110 A HA -0.196 4.124 4.320 0.000 0.000 0.218 110 A C 2.251 179.665 177.584 -0.284 0.000 1.175 110 A CA 1.776 53.583 52.037 -0.383 0.000 0.628 110 A CB -0.746 18.134 19.000 -0.201 0.000 0.814 110 A HN 0.373 nan 8.150 nan 0.000 0.444 111 R N 0.146 120.563 120.500 -0.139 0.000 2.092 111 R HA 0.022 4.362 4.340 0.000 0.000 0.231 111 R C 2.087 178.374 176.300 -0.020 0.000 1.119 111 R CA 1.746 57.794 56.100 -0.087 0.000 0.970 111 R CB -0.762 29.550 30.300 0.021 0.000 0.864 111 R HN 0.384 nan 8.270 nan 0.000 0.440 112 A N 0.696 123.535 122.820 0.031 0.000 1.933 112 A HA -0.145 4.175 4.320 0.000 0.000 0.218 112 A C 1.893 179.483 177.584 0.010 0.000 1.175 112 A CA 1.595 53.718 52.037 0.144 0.000 0.628 112 A CB -0.375 18.715 19.000 0.150 0.000 0.814 112 A HN 0.381 nan 8.150 nan 0.000 0.444 113 K N -0.093 120.140 120.400 -0.279 0.000 2.097 113 K HA -0.103 4.217 4.320 0.000 0.000 0.206 113 K C 1.415 177.961 176.600 -0.089 0.000 1.049 113 K CA 1.309 57.430 56.287 -0.277 0.000 0.933 113 K CB -0.205 31.933 32.500 -0.604 0.000 0.717 113 K HN 0.435 nan 8.250 nan 0.000 0.442 114 N N -0.135 118.480 118.700 -0.142 0.000 2.331 114 N HA -0.110 4.630 4.740 0.000 0.000 0.180 114 N C 1.436 176.869 175.510 -0.127 0.000 1.019 114 N CA 0.889 53.845 53.050 -0.158 0.000 0.881 114 N CB -0.065 38.275 38.487 -0.245 0.000 0.972 114 N HN 0.326 nan 8.380 nan 0.000 0.435 115 W N 1.022 122.288 121.300 -0.057 0.000 2.418 115 W HA -0.041 4.618 4.660 -0.001 0.000 0.292 115 W C 2.207 178.690 176.519 -0.059 0.000 1.213 115 W CA 0.203 57.517 57.345 -0.052 0.000 1.283 115 W CB -0.223 29.214 29.460 -0.038 0.000 1.119 115 W HN -0.200 nan 8.180 nan 0.000 0.542 116 V N 0.875 120.914 119.914 0.208 0.000 2.295 116 V HA -0.319 3.801 4.120 0.000 0.000 0.246 116 V C 2.078 178.207 176.094 0.058 0.000 1.049 116 V CA 1.923 64.296 62.300 0.122 0.000 1.024 116 V CB -0.745 31.174 31.823 0.161 0.000 0.648 116 V HN 0.158 nan 8.190 nan 0.000 0.447 117 K N -0.091 120.336 120.400 0.044 0.000 2.032 117 K HA -0.267 4.053 4.320 0.000 0.000 0.209 117 K C 2.213 178.816 176.600 0.005 0.000 1.048 117 K CA 1.959 58.252 56.287 0.011 0.000 0.927 117 K CB -0.235 32.259 32.500 -0.010 0.000 0.712 117 K HN 0.561 nan 8.250 nan 0.000 0.441 118 E N 1.232 121.441 120.200 0.015 0.000 2.077 118 E HA -0.182 4.168 4.350 0.000 0.000 0.193 118 E C 2.030 178.599 176.600 -0.052 0.000 0.989 118 E CA 0.863 57.279 56.400 0.025 0.000 0.800 118 E CB 0.015 29.773 29.700 0.096 0.000 0.746 118 E HN 0.213 nan 8.360 nan 0.000 0.452 119 L N 0.428 121.586 121.223 -0.108 0.000 2.017 119 L HA -0.212 4.128 4.340 0.000 0.000 0.208 119 L C 2.710 179.526 176.870 -0.089 0.000 1.073 119 L CA 1.391 56.100 54.840 -0.218 0.000 0.745 119 L CB -0.366 41.599 42.059 -0.157 0.000 0.894 119 L HN 0.225 nan 8.230 nan 0.000 0.432 120 Q N -0.532 119.243 119.800 -0.042 0.000 2.291 120 Q HA -0.171 4.169 4.340 0.000 0.000 0.206 120 Q C 2.163 178.160 176.000 -0.006 0.000 0.976 120 Q CA 1.157 56.948 55.803 -0.021 0.000 0.875 120 Q CB 0.097 28.824 28.738 -0.018 0.000 0.927 120 Q HN 0.478 nan 8.270 nan 0.000 0.450 121 R N -0.898 119.601 120.500 -0.000 0.000 2.195 121 R HA 0.077 4.417 4.340 0.000 0.000 0.197 121 R C 1.500 177.826 176.300 0.044 0.000 0.990 121 R CA 0.548 56.659 56.100 0.018 0.000 1.048 121 R CB 0.408 30.719 30.300 0.019 0.000 0.997 121 R HN 0.172 nan 8.270 nan 0.000 0.502 122 Q N -0.539 119.299 119.800 0.064 0.000 2.245 122 Q HA 0.317 4.657 4.340 0.000 0.000 0.250 122 Q C 0.024 176.147 176.000 0.205 0.000 0.830 122 Q CA -0.188 55.703 55.803 0.148 0.000 0.950 122 Q CB 1.540 30.431 28.738 0.254 0.000 1.124 122 Q HN 0.127 nan 8.270 nan 0.000 0.502 123 A N 0.808 123.693 122.820 0.108 0.000 2.249 123 A HA 0.442 4.762 4.320 0.000 0.000 0.281 123 A C 0.165 177.810 177.584 0.103 0.000 1.127 123 A CA -0.397 51.724 52.037 0.142 0.000 0.833 123 A CB 0.474 19.467 19.000 -0.012 0.000 1.140 123 A HN 0.097 nan 8.150 nan 0.000 0.502 124 S N 1.408 117.173 115.700 0.109 0.000 2.552 124 S HA 0.171 4.641 4.470 0.000 0.000 0.289 124 S C -1.457 173.174 174.600 0.051 0.000 1.304 124 S CA -0.308 57.940 58.200 0.079 0.000 1.063 124 S CB 0.362 63.613 63.200 0.086 0.000 0.848 124 S HN 0.534 nan 8.310 nan 0.000 0.499 125 P HA -0.042 nan 4.420 nan 0.000 0.222 125 P C 0.040 177.352 177.300 0.020 0.000 1.147 125 P CA 1.082 64.197 63.100 0.026 0.000 0.790 125 P CB -0.037 31.677 31.700 0.024 0.000 0.780 126 N N -1.079 117.638 118.700 0.027 0.000 2.214 126 N HA 0.155 4.895 4.740 0.000 0.000 0.214 126 N C 0.446 175.968 175.510 0.020 0.000 1.132 126 N CA -0.373 52.690 53.050 0.021 0.000 0.856 126 N CB 0.220 38.724 38.487 0.028 0.000 1.020 126 N HN 0.144 nan 8.380 nan 0.000 0.509 127 I N 1.610 122.196 120.570 0.025 0.000 2.648 127 I HA 0.010 4.180 4.170 0.000 0.000 0.284 127 I C -0.262 175.855 176.117 0.001 0.000 1.153 127 I CA -0.218 61.097 61.300 0.025 0.000 1.426 127 I CB 0.707 38.728 38.000 0.035 0.000 1.381 127 I HN -0.220 nan 8.210 nan 0.000 0.571 128 V N 8.981 128.889 119.914 -0.010 0.000 2.408 128 V HA 0.218 4.338 4.120 0.000 0.000 0.267 128 V C 0.336 176.414 176.094 -0.027 0.000 1.047 128 V CA -0.147 62.135 62.300 -0.030 0.000 0.937 128 V CB 0.705 32.493 31.823 -0.058 0.000 0.999 128 V HN 0.438 nan 8.190 nan 0.000 0.472 129 I N 5.017 125.572 120.570 -0.026 0.000 2.312 129 I HA 0.629 4.799 4.170 0.000 0.000 0.290 129 I C 0.491 176.599 176.117 -0.016 0.000 1.008 129 I CA -0.184 61.104 61.300 -0.020 0.000 1.226 129 I CB 1.454 39.446 38.000 -0.013 0.000 1.371 129 I HN 0.636 nan 8.210 nan 0.000 0.468 130 A N 6.821 129.623 122.820 -0.029 0.000 2.306 130 A HA 0.819 5.139 4.320 0.000 0.000 0.330 130 A C -1.074 176.535 177.584 0.041 0.000 1.146 130 A CA -0.509 51.514 52.037 -0.023 0.000 0.827 130 A CB 1.434 20.365 19.000 -0.114 0.000 1.178 130 A HN 0.610 nan 8.150 nan 0.000 0.490 131 L N 1.628 122.932 121.223 0.136 0.000 2.349 131 L HA 0.740 5.080 4.340 0.000 0.000 0.278 131 L C -0.086 176.961 176.870 0.295 0.000 0.996 131 L CA -0.111 54.901 54.840 0.286 0.000 0.825 131 L CB 1.446 43.764 42.059 0.432 0.000 1.243 131 L HN 0.828 nan 8.230 nan 0.000 0.412 132 A N 3.693 126.619 122.820 0.175 0.000 2.285 132 A HA 0.706 5.026 4.320 0.000 0.000 0.310 132 A C 0.226 177.684 177.584 -0.210 0.000 1.266 132 A CA -0.084 51.943 52.037 -0.017 0.000 0.832 132 A CB 0.677 19.606 19.000 -0.119 0.000 1.163 132 A HN 0.887 nan 8.150 nan 0.000 0.499 133 G N 2.508 111.116 108.800 -0.321 0.000 2.639 133 G HA2 0.359 4.319 3.960 0.000 0.000 0.312 133 G HA3 0.359 4.319 3.960 0.000 0.000 0.312 133 G C 0.033 174.648 174.900 -0.475 0.000 0.911 133 G CA -0.315 44.225 45.100 -0.932 0.000 1.410 133 G HN 0.699 nan 8.290 nan 0.000 0.469 134 N N 1.220 119.669 118.700 -0.418 0.000 2.381 134 N HA 0.197 4.937 4.740 0.000 0.000 0.254 134 N C 0.876 176.298 175.510 -0.147 0.000 1.264 134 N CA -0.284 52.640 53.050 -0.209 0.000 0.942 134 N CB 0.374 38.782 38.487 -0.132 0.000 1.190 134 N HN 0.488 nan 8.380 nan 0.000 0.495 135 K N -0.943 119.396 120.400 -0.101 0.000 3.192 135 K HA -0.207 4.113 4.320 0.000 0.000 0.278 135 K C 0.298 176.855 176.600 -0.072 0.000 1.164 135 K CA 0.599 56.841 56.287 -0.074 0.000 0.816 135 K CB -1.992 30.489 32.500 -0.032 0.000 1.256 135 K HN 0.531 nan 8.250 nan 0.000 0.497 136 A N 1.455 124.223 122.820 -0.086 0.000 2.172 136 A HA -0.178 4.142 4.320 0.000 0.000 0.216 136 A C 1.858 179.405 177.584 -0.061 0.000 1.154 136 A CA 1.622 53.622 52.037 -0.062 0.000 0.701 136 A CB -0.256 18.707 19.000 -0.063 0.000 0.789 136 A HN 0.603 nan 8.150 nan 0.000 0.465 137 D N 0.110 120.461 120.400 -0.082 0.000 2.312 137 D HA -0.091 4.549 4.640 0.000 0.000 0.211 137 D C 0.760 177.026 176.300 -0.057 0.000 0.964 137 D CA 0.497 54.448 54.000 -0.082 0.000 0.877 137 D CB -0.307 40.422 40.800 -0.119 0.000 0.924 137 D HN 0.482 nan 8.370 nan 0.000 0.515 138 L N 1.176 122.373 121.223 -0.044 0.000 2.796 138 L HA 0.332 4.672 4.340 0.000 0.000 0.235 138 L C 1.883 178.745 176.870 -0.013 0.000 1.344 138 L CA -0.557 54.269 54.840 -0.023 0.000 1.245 138 L CB 0.353 42.405 42.059 -0.012 0.000 1.556 138 L HN -0.058 nan 8.230 nan 0.000 0.423 139 A N 0.584 123.394 122.820 -0.018 0.000 1.940 139 A HA -0.206 4.114 4.320 0.000 0.000 0.219 139 A C 2.397 179.979 177.584 -0.003 0.000 1.176 139 A CA 2.072 54.102 52.037 -0.011 0.000 0.631 139 A CB -0.314 18.674 19.000 -0.019 0.000 0.814 139 A HN 0.635 nan 8.150 nan 0.000 0.446 140 S N -1.224 114.473 115.700 -0.004 0.000 2.603 140 S HA 0.066 4.536 4.470 0.000 0.000 0.229 140 S C 1.087 175.691 174.600 0.007 0.000 0.972 140 S CA 0.990 59.191 58.200 0.001 0.000 0.935 140 S CB -0.117 63.083 63.200 -0.001 0.000 0.769 140 S HN 0.603 nan 8.310 nan 0.000 0.536 141 K N 0.668 121.073 120.400 0.009 0.000 2.447 141 K HA 0.228 4.548 4.320 0.000 0.000 0.205 141 K C 0.318 176.931 176.600 0.021 0.000 1.059 141 K CA -0.431 55.866 56.287 0.016 0.000 1.065 141 K CB 0.575 33.085 32.500 0.017 0.000 0.885 141 K HN 0.295 nan 8.250 nan 0.000 0.545 142 R N 0.874 121.385 120.500 0.019 0.000 2.583 142 R HA -0.011 4.329 4.340 0.000 0.000 0.274 142 R C 0.374 176.690 176.300 0.026 0.000 0.998 142 R CA 0.599 56.715 56.100 0.026 0.000 1.081 142 R CB 0.623 30.940 30.300 0.028 0.000 0.940 142 R HN 0.181 nan 8.270 nan 0.000 0.413 143 A N 4.611 127.449 122.820 0.030 0.000 2.074 143 A HA 0.194 4.514 4.320 0.000 0.000 0.200 143 A C -0.150 177.431 177.584 -0.005 0.000 1.335 143 A CA -0.076 51.974 52.037 0.022 0.000 0.922 143 A CB 0.635 19.657 19.000 0.036 0.000 0.972 143 A HN 0.418 nan 8.150 nan 0.000 0.475 144 V N 2.970 122.872 119.914 -0.021 0.000 2.328 144 V HA 0.258 4.378 4.120 0.000 0.000 0.278 144 V C -0.648 175.399 176.094 -0.078 0.000 1.021 144 V CA -0.957 61.260 62.300 -0.138 0.000 0.838 144 V CB 1.130 32.766 31.823 -0.311 0.000 0.999 144 V HN 0.361 nan 8.190 nan 0.000 0.447 145 E N 2.857 123.013 120.200 -0.074 0.000 2.384 145 E HA 0.029 4.379 4.350 0.000 0.000 0.266 145 E C 0.722 177.348 176.600 0.043 0.000 1.012 145 E CA -0.048 56.362 56.400 0.017 0.000 0.901 145 E CB 0.945 30.658 29.700 0.020 0.000 0.967 145 E HN 0.649 nan 8.360 nan 0.000 0.435 146 F N 3.132 123.097 119.950 0.024 0.000 2.120 146 F HA -0.305 4.222 4.527 -0.001 0.000 0.300 146 F C 2.484 178.325 175.800 0.069 0.000 1.095 146 F CA 2.185 60.257 58.000 0.119 0.000 1.249 146 F CB 0.131 39.216 39.000 0.141 0.000 0.995 146 F HN 0.526 nan 8.300 nan 0.000 0.480 147 Q N 0.274 120.215 119.800 0.236 0.000 2.096 147 Q HA -0.306 4.034 4.340 0.000 0.000 0.204 147 Q C 2.321 178.284 176.000 -0.062 0.000 0.982 147 Q CA 2.108 57.974 55.803 0.106 0.000 0.850 147 Q CB -0.418 28.400 28.738 0.132 0.000 0.901 147 Q HN 0.712 nan 8.270 nan 0.000 0.422 148 E N -0.601 119.547 120.200 -0.087 0.000 2.072 148 E HA -0.192 4.158 4.350 0.000 0.000 0.191 148 E C 1.800 178.308 176.600 -0.154 0.000 0.985 148 E CA 0.978 57.322 56.400 -0.093 0.000 0.801 148 E CB -0.150 29.496 29.700 -0.090 0.000 0.750 148 E HN 0.462 nan 8.360 nan 0.000 0.452 149 A N 0.656 123.232 122.820 -0.407 0.000 1.930 149 A HA -0.221 4.099 4.320 0.000 0.000 0.217 149 A C 2.108 179.207 177.584 -0.807 0.000 1.175 149 A CA 1.627 53.300 52.037 -0.606 0.000 0.627 149 A CB -0.538 17.916 19.000 -0.910 0.000 0.815 149 A HN 0.288 nan 8.150 nan 0.000 0.443 150 Q N 0.017 119.330 119.800 -0.812 0.000 2.050 150 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 150 Q C 2.081 177.944 176.000 -0.228 0.000 0.980 150 Q CA 2.260 57.748 55.803 -0.524 0.000 0.840 150 Q CB -0.635 27.911 28.738 -0.321 0.000 0.898 150 Q HN 0.539 nan 8.270 nan 0.000 0.424 151 A N -0.599 122.138 122.820 -0.138 0.000 1.902 151 A HA -0.195 4.125 4.320 0.000 0.000 0.217 151 A C 2.048 179.598 177.584 -0.056 0.000 1.181 151 A CA 1.567 53.568 52.037 -0.059 0.000 0.623 151 A CB -1.164 17.826 19.000 -0.017 0.000 0.818 151 A HN 0.643 nan 8.150 nan 0.000 0.443 152 Y N 0.746 120.969 120.300 -0.129 0.000 2.145 152 Y HA -0.112 4.440 4.550 0.004 0.000 0.286 152 Y C 2.593 178.422 175.900 -0.119 0.000 1.145 152 Y CA 1.354 59.389 58.100 -0.107 0.000 1.148 152 Y CB -0.631 37.791 38.460 -0.065 0.000 0.981 152 Y HN 0.294 nan 8.280 nan 0.000 0.507 153 A N 0.155 122.793 122.820 -0.302 0.000 1.902 153 A HA -0.177 4.143 4.320 0.000 0.000 0.217 153 A C 1.915 179.363 177.584 -0.227 0.000 1.181 153 A CA 1.963 53.825 52.037 -0.292 0.000 0.623 153 A CB -0.842 18.082 19.000 -0.127 0.000 0.818 153 A HN 0.546 nan 8.150 nan 0.000 0.443 154 D N 0.272 120.577 120.400 -0.158 0.000 2.144 154 D HA -0.101 4.539 4.640 0.000 0.000 0.200 154 D C 1.135 177.358 176.300 -0.128 0.000 0.978 154 D CA 1.241 55.179 54.000 -0.103 0.000 0.833 154 D CB -0.359 40.407 40.800 -0.057 0.000 0.961 154 D HN 0.385 nan 8.370 nan 0.000 0.470 155 D N 0.034 120.329 120.400 -0.174 0.000 2.269 155 D HA -0.048 4.592 4.640 0.000 0.000 0.208 155 D C 0.767 176.944 176.300 -0.206 0.000 0.963 155 D CA 0.672 54.574 54.000 -0.162 0.000 0.864 155 D CB -0.221 40.492 40.800 -0.144 0.000 0.936 155 D HN 0.223 nan 8.370 nan 0.000 0.505 156 N N -0.631 117.881 118.700 -0.313 0.000 2.204 156 N HA 0.062 4.802 4.740 0.000 0.000 0.219 156 N C -0.702 174.693 175.510 -0.192 0.000 1.151 156 N CA -0.017 52.859 53.050 -0.290 0.000 0.867 156 N CB 0.769 38.966 38.487 -0.482 0.000 1.043 156 N HN -0.270 nan 8.380 nan 0.000 0.516 157 S N 0.558 116.168 115.700 -0.150 0.000 3.608 157 S HA -0.162 4.308 4.470 0.000 0.000 0.382 157 S C -0.393 174.160 174.600 -0.079 0.000 0.945 157 S CA 0.395 58.540 58.200 -0.091 0.000 1.256 157 S CB -1.633 61.526 63.200 -0.068 0.000 0.913 157 S HN 0.318 nan 8.310 nan 0.000 0.518 158 L N 0.635 121.809 121.223 -0.082 0.000 2.346 158 L HA 0.596 4.936 4.340 0.000 0.000 0.274 158 L C 0.385 177.270 176.870 0.025 0.000 1.007 158 L CA -0.776 54.045 54.840 -0.032 0.000 0.818 158 L CB 1.502 43.541 42.059 -0.033 0.000 1.284 158 L HN 0.316 nan 8.230 nan 0.000 0.424 159 L N 3.300 124.541 121.223 0.031 0.000 2.363 159 L HA 0.289 4.629 4.340 0.000 0.000 0.286 159 L C -0.810 176.122 176.870 0.104 0.000 1.106 159 L CA -0.198 54.665 54.840 0.038 0.000 0.859 159 L CB 0.179 42.227 42.059 -0.018 0.000 1.223 159 L HN 0.419 nan 8.230 nan 0.000 0.446 160 F N 6.662 126.596 119.950 -0.027 0.000 2.399 160 F HA 0.685 5.210 4.527 -0.002 0.000 0.334 160 F C -0.522 175.274 175.800 -0.007 0.000 1.097 160 F CA -0.764 57.227 58.000 -0.015 0.000 1.076 160 F CB 1.253 40.233 39.000 -0.033 0.000 1.162 160 F HN 0.362 nan 8.300 nan 0.000 0.495 161 M N 4.729 123.772 119.600 -0.930 0.000 2.373 161 M HA 0.184 4.664 4.480 0.000 0.000 0.290 161 M C -1.321 174.518 176.300 -0.769 0.000 1.143 161 M CA -0.520 54.294 55.300 -0.809 0.000 0.949 161 M CB 2.640 35.032 32.600 -0.346 0.000 1.756 161 M HN 0.569 nan 8.290 nan 0.000 0.494 162 E N 1.979 121.854 120.200 -0.542 0.000 2.283 162 E HA 0.455 4.805 4.350 0.000 0.000 0.278 162 E C -0.334 176.154 176.600 -0.188 0.000 1.027 162 E CA -0.079 56.173 56.400 -0.247 0.000 0.843 162 E CB 1.588 31.288 29.700 0.001 0.000 1.062 162 E HN 0.647 nan 8.360 nan 0.000 0.401 163 T N -0.943 113.507 114.554 -0.173 0.000 2.888 163 T HA 0.570 4.920 4.350 0.000 0.000 0.288 163 T C -0.387 174.237 174.700 -0.127 0.000 1.063 163 T CA -0.934 61.081 62.100 -0.141 0.000 1.010 163 T CB 1.830 70.616 68.868 -0.137 0.000 1.214 163 T HN 0.222 nan 8.240 nan 0.000 0.533 164 S N -0.716 114.912 115.700 -0.120 0.000 2.609 164 S HA 0.562 5.032 4.470 0.000 0.000 0.250 164 S C 0.954 175.453 174.600 -0.169 0.000 1.112 164 S CA -0.110 58.002 58.200 -0.148 0.000 1.102 164 S CB 0.376 63.481 63.200 -0.159 0.000 1.124 164 S HN 1.157 nan 8.310 nan 0.000 0.460 165 A N 4.565 127.294 122.820 -0.152 0.000 2.019 165 A HA -0.042 4.278 4.320 0.000 0.000 0.219 165 A C 1.971 179.307 177.584 -0.413 0.000 1.164 165 A CA 1.711 53.678 52.037 -0.117 0.000 0.644 165 A CB -0.390 18.654 19.000 0.074 0.000 0.805 165 A HN 0.784 nan 8.150 nan 0.000 0.449 166 K N -0.454 119.464 120.400 -0.802 0.000 2.025 166 K HA -0.132 4.188 4.320 0.000 0.000 0.207 166 K C 1.903 178.146 176.600 -0.596 0.000 1.049 166 K CA 1.903 57.399 56.287 -1.317 0.000 0.933 166 K CB -0.172 31.678 32.500 -1.084 0.000 0.714 166 K HN 0.602 nan 8.250 nan 0.000 0.438 167 T N -3.561 110.782 114.554 -0.351 0.000 3.022 167 T HA 0.367 4.717 4.350 0.000 0.000 0.250 167 T C 0.943 175.557 174.700 -0.143 0.000 1.060 167 T CA 0.433 62.410 62.100 -0.204 0.000 1.013 167 T CB 0.575 69.350 68.868 -0.156 0.000 0.982 167 T HN 0.303 nan 8.240 nan 0.000 0.508 168 A N 0.886 123.619 122.820 -0.146 0.000 3.384 168 A HA -0.181 4.139 4.320 0.000 0.000 0.260 168 A C 0.604 178.149 177.584 -0.065 0.000 1.168 168 A CA 0.797 52.785 52.037 -0.082 0.000 1.253 168 A CB -2.729 16.238 19.000 -0.054 0.000 1.122 168 A HN 0.748 nan 8.150 nan 0.000 0.934 169 M N 0.630 120.178 119.600 -0.087 0.000 2.338 169 M HA 0.148 4.628 4.480 0.000 0.000 0.360 169 M C 0.936 177.191 176.300 -0.074 0.000 1.547 169 M CA 1.637 56.890 55.300 -0.079 0.000 1.001 169 M CB -0.327 32.218 32.600 -0.092 0.000 2.008 169 M HN 0.536 nan 8.290 nan 0.000 0.464 170 N N 1.985 120.649 118.700 -0.061 0.000 2.732 170 N HA -0.191 4.549 4.740 0.000 0.000 0.250 170 N C 0.511 175.990 175.510 -0.052 0.000 1.097 170 N CA 1.039 54.049 53.050 -0.066 0.000 0.812 170 N CB -1.566 36.859 38.487 -0.103 0.000 1.148 170 N HN 0.566 nan 8.380 nan 0.000 0.572 171 V N 0.428 120.334 119.914 -0.013 0.000 2.244 171 V HA -0.198 3.922 4.120 0.000 0.000 0.244 171 V C 2.200 178.361 176.094 0.112 0.000 1.042 171 V CA 2.340 64.671 62.300 0.051 0.000 1.006 171 V CB -0.523 31.345 31.823 0.075 0.000 0.641 171 V HN 0.449 nan 8.190 nan 0.000 0.446 172 N N -0.013 118.757 118.700 0.117 0.000 2.166 172 N HA -0.193 4.547 4.740 0.000 0.000 0.186 172 N C 1.699 177.256 175.510 0.079 0.000 1.019 172 N CA 1.381 54.530 53.050 0.166 0.000 0.856 172 N CB -0.058 38.523 38.487 0.156 0.000 0.993 172 N HN 0.471 nan 8.380 nan 0.000 0.426 173 E N 0.465 120.682 120.200 0.028 0.000 2.058 173 E HA -0.140 4.210 4.350 0.000 0.000 0.194 173 E C 1.911 178.480 176.600 -0.052 0.000 0.997 173 E CA 0.844 57.240 56.400 -0.006 0.000 0.801 173 E CB -0.276 29.407 29.700 -0.028 0.000 0.746 173 E HN 0.467 nan 8.360 nan 0.000 0.450 174 I N -0.463 120.039 120.570 -0.113 0.000 2.179 174 I HA -0.270 3.900 4.170 0.000 0.000 0.242 174 I C 1.522 177.455 176.117 -0.308 0.000 1.088 174 I CA 1.125 62.289 61.300 -0.228 0.000 1.357 174 I CB 0.019 37.827 38.000 -0.321 0.000 1.051 174 I HN 0.057 nan 8.210 nan 0.000 0.409 175 F N -0.065 119.631 119.950 -0.424 0.000 2.171 175 F HA -0.262 4.265 4.527 0.001 0.000 0.300 175 F C 2.415 178.089 175.800 -0.210 0.000 1.090 175 F CA 1.183 58.819 58.000 -0.608 0.000 1.293 175 F CB -0.453 37.580 39.000 -1.612 0.000 1.013 175 F HN 0.068 nan 8.300 nan 0.000 0.486 176 M N -0.292 119.351 119.600 0.071 0.000 2.175 176 M HA -0.077 4.403 4.480 0.000 0.000 0.264 176 M C 2.531 178.889 176.300 0.097 0.000 1.063 176 M CA 1.481 56.879 55.300 0.165 0.000 1.119 176 M CB -1.770 30.912 32.600 0.136 0.000 1.377 176 M HN 0.169 nan 8.290 nan 0.000 0.415 177 A N 0.252 123.083 122.820 0.018 0.000 1.969 177 A HA -0.099 4.221 4.320 0.000 0.000 0.218 177 A C 2.278 179.850 177.584 -0.020 0.000 1.169 177 A CA 1.188 53.220 52.037 -0.009 0.000 0.635 177 A CB -0.766 18.210 19.000 -0.040 0.000 0.810 177 A HN 0.445 nan 8.150 nan 0.000 0.445 178 I N -0.408 120.144 120.570 -0.030 0.000 2.252 178 I HA -0.250 3.920 4.170 0.000 0.000 0.245 178 I C 2.979 179.067 176.117 -0.048 0.000 1.102 178 I CA 0.975 62.248 61.300 -0.045 0.000 1.385 178 I CB -0.338 37.629 38.000 -0.055 0.000 1.064 178 I HN 0.357 nan 8.210 nan 0.000 0.414 179 A N 0.814 123.680 122.820 0.076 0.000 1.908 179 A HA -0.245 4.075 4.320 0.000 0.000 0.218 179 A C 2.284 179.818 177.584 -0.083 0.000 1.181 179 A CA 1.728 53.757 52.037 -0.014 0.000 0.627 179 A CB -0.473 18.678 19.000 0.251 0.000 0.818 179 A HN 0.316 nan 8.150 nan 0.000 0.445 180 K N -0.584 119.812 120.400 -0.007 0.000 2.147 180 K HA -0.073 4.247 4.320 0.000 0.000 0.205 180 K C 1.445 178.017 176.600 -0.048 0.000 1.049 180 K CA 1.172 57.453 56.287 -0.009 0.000 0.936 180 K CB 0.000 32.508 32.500 0.013 0.000 0.722 180 K HN 0.151 nan 8.250 nan 0.000 0.446 181 K N 0.471 120.823 120.400 -0.079 0.000 2.444 181 K HA 0.137 4.457 4.320 0.000 0.000 0.193 181 K C 0.756 177.272 176.600 -0.141 0.000 1.024 181 K CA 0.268 56.503 56.287 -0.087 0.000 1.077 181 K CB 0.105 32.563 32.500 -0.070 0.000 0.833 181 K HN 0.118 nan 8.250 nan 0.000 0.517 182 L N 0.000 121.063 121.223 -0.267 0.000 2.949 182 L HA 0.000 4.340 4.340 0.000 0.000 0.249 182 L CA 0.000 54.591 54.840 -0.415 0.000 0.813 182 L CB 0.000 41.398 42.059 -1.101 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502