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 1t2l_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATKIDKEACR AAYNLVRDDG SAVIWVTFKY DGSTIVPGEQ GAEYQHFIQQ DATA SEQUENCE CTDDVRLFAF VRFTTGDAXS KRSKFALITW IGENVSGLQR AKTGTDKTLV DATA SEQUENCE KEVVQNFAKE FVISDRKELE EDFIKSELKK AGGANY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.615 177.584 0.052 0.000 1.274 2 A CA 0.000 52.061 52.037 0.040 0.000 0.836 2 A CB 0.000 19.021 19.000 0.034 0.000 0.831 3 T N 2.292 116.888 114.554 0.070 0.000 2.888 3 T HA 0.442 4.793 4.350 0.001 0.000 0.301 3 T C 0.278 174.997 174.700 0.032 0.000 1.001 3 T CA 0.748 62.901 62.100 0.087 0.000 1.147 3 T CB 0.565 69.517 68.868 0.140 0.000 0.931 3 T HN 0.750 nan 8.240 nan 0.000 0.541 4 K N 2.357 122.765 120.400 0.013 0.000 2.283 4 K HA 0.858 5.178 4.320 0.001 0.000 0.257 4 K C -1.129 175.438 176.600 -0.056 0.000 1.066 4 K CA -1.122 55.151 56.287 -0.023 0.000 0.891 4 K CB 1.935 34.428 32.500 -0.012 0.000 1.438 4 K HN 0.493 nan 8.250 nan 0.000 0.464 5 I N 0.014 120.541 120.570 -0.073 0.000 2.913 5 I HA 0.228 4.399 4.170 0.001 0.000 0.302 5 I C -1.657 174.417 176.117 -0.073 0.000 1.246 5 I CA -0.697 60.543 61.300 -0.099 0.000 1.010 5 I CB 2.500 40.397 38.000 -0.172 0.000 1.259 5 I HN 0.793 nan 8.210 nan 0.000 0.434 6 D N 6.118 126.486 120.400 -0.054 0.000 2.517 6 D HA 0.180 4.821 4.640 0.001 0.000 0.220 6 D C 0.807 177.080 176.300 -0.045 0.000 1.158 6 D CA 0.089 54.072 54.000 -0.028 0.000 0.992 6 D CB 0.640 41.444 40.800 0.007 0.000 1.058 6 D HN 0.452 nan 8.370 nan 0.000 0.516 7 K N 1.373 121.733 120.400 -0.068 0.000 1.987 7 K HA -0.192 4.128 4.320 0.001 0.000 0.216 7 K C 1.657 178.231 176.600 -0.044 0.000 1.051 7 K CA 0.912 57.148 56.287 -0.085 0.000 0.942 7 K CB -0.010 32.439 32.500 -0.085 0.000 0.722 7 K HN 0.333 nan 8.250 nan 0.000 0.444 8 E N 0.710 120.895 120.200 -0.025 0.000 2.169 8 E HA -0.254 4.096 4.350 0.001 0.000 0.202 8 E C 1.699 178.310 176.600 0.017 0.000 1.016 8 E CA 1.804 58.201 56.400 -0.005 0.000 0.817 8 E CB 0.003 29.701 29.700 -0.003 0.000 0.736 8 E HN 0.365 nan 8.360 nan 0.000 0.462 9 A N -0.374 122.462 122.820 0.026 0.000 1.911 9 A HA -0.047 4.273 4.320 0.001 0.000 0.212 9 A C 2.503 180.152 177.584 0.109 0.000 1.189 9 A CA 0.754 52.827 52.037 0.059 0.000 0.639 9 A CB -0.531 18.505 19.000 0.060 0.000 0.839 9 A HN 0.421 nan 8.150 nan 0.000 0.449 10 C N -0.706 118.653 119.300 0.098 0.000 2.456 10 C HA 0.075 4.536 4.460 0.001 0.000 0.279 10 C C 2.625 177.720 174.990 0.175 0.000 1.427 10 C CA 0.925 60.060 59.018 0.195 0.000 1.778 10 C CB -1.341 26.343 27.740 -0.093 0.000 1.842 10 C HN 0.654 nan 8.230 nan 0.000 0.531 11 R N 1.062 121.607 120.500 0.075 0.000 2.119 11 R HA -0.000 4.340 4.340 0.001 0.000 0.222 11 R C 2.234 178.630 176.300 0.160 0.000 1.088 11 R CA 1.258 57.414 56.100 0.093 0.000 0.984 11 R CB -0.238 30.077 30.300 0.026 0.000 0.884 11 R HN 0.446 nan 8.270 nan 0.000 0.447 12 A N 0.990 123.883 122.820 0.120 0.000 1.877 12 A HA -0.094 4.226 4.320 0.001 0.000 0.216 12 A C 2.338 179.993 177.584 0.118 0.000 1.186 12 A CA 1.640 53.734 52.037 0.095 0.000 0.620 12 A CB -0.791 18.249 19.000 0.067 0.000 0.822 12 A HN 0.493 nan 8.150 nan 0.000 0.443 13 A N -1.191 121.730 122.820 0.169 0.000 1.865 13 A HA -0.142 4.178 4.320 0.001 0.000 0.217 13 A C 2.150 179.873 177.584 0.232 0.000 1.191 13 A CA 1.830 53.964 52.037 0.162 0.000 0.623 13 A CB -1.052 18.049 19.000 0.167 0.000 0.826 13 A HN 0.796 nan 8.150 nan 0.000 0.444 14 Y N 1.747 122.153 120.300 0.177 0.000 2.069 14 Y HA -0.298 4.252 4.550 -0.001 0.000 0.278 14 Y C 2.148 178.072 175.900 0.040 0.000 1.175 14 Y CA 2.358 60.481 58.100 0.038 0.000 1.134 14 Y CB -0.461 37.916 38.460 -0.138 0.000 0.965 14 Y HN 0.352 nan 8.280 nan 0.000 0.498 15 N N 0.273 118.950 118.700 -0.038 0.000 2.289 15 N HA -0.151 4.589 4.740 0.001 0.000 0.184 15 N C 1.796 177.280 175.510 -0.044 0.000 1.016 15 N CA 1.268 54.238 53.050 -0.133 0.000 0.872 15 N CB -0.479 37.995 38.487 -0.023 0.000 0.973 15 N HN 0.416 nan 8.380 nan 0.000 0.433 16 L N 0.644 121.881 121.223 0.024 0.000 2.217 16 L HA 0.013 4.354 4.340 0.001 0.000 0.211 16 L C 1.768 178.671 176.870 0.055 0.000 1.107 16 L CA 1.024 55.880 54.840 0.027 0.000 0.783 16 L CB -0.110 41.958 42.059 0.015 0.000 0.919 16 L HN -0.133 nan 8.230 nan 0.000 0.442 17 V N -1.130 118.870 119.914 0.143 0.000 3.052 17 V HA -0.033 4.088 4.120 0.001 0.000 0.254 17 V C 2.544 178.834 176.094 0.327 0.000 1.100 17 V CA 0.924 63.358 62.300 0.224 0.000 1.112 17 V CB -0.438 31.618 31.823 0.388 0.000 0.738 17 V HN 0.366 nan 8.190 nan 0.000 0.469 18 R N 0.337 120.965 120.500 0.212 0.000 2.055 18 R HA -0.024 4.316 4.340 0.001 0.000 0.226 18 R C 1.000 177.374 176.300 0.123 0.000 1.135 18 R CA 0.770 56.941 56.100 0.118 0.000 0.959 18 R CB -0.225 29.931 30.300 -0.240 0.000 0.854 18 R HN 0.474 nan 8.270 nan 0.000 0.431 19 D N 1.246 121.670 120.400 0.040 0.000 2.662 19 D HA -0.128 4.513 4.640 0.001 0.000 0.233 19 D C 0.169 176.502 176.300 0.055 0.000 1.129 19 D CA 0.541 54.560 54.000 0.032 0.000 0.851 19 D CB 0.505 41.311 40.800 0.010 0.000 1.152 19 D HN 0.067 nan 8.370 nan 0.000 0.507 20 D N 3.062 123.494 120.400 0.052 0.000 2.075 20 D HA -0.047 4.594 4.640 0.001 0.000 0.196 20 D C 1.046 177.356 176.300 0.017 0.000 0.985 20 D CA 1.180 55.205 54.000 0.043 0.000 0.834 20 D CB -0.523 40.301 40.800 0.040 0.000 0.987 20 D HN 0.590 nan 8.370 nan 0.000 0.452 21 G N 0.229 109.036 108.800 0.011 0.000 2.852 21 G HA2 0.214 4.175 3.960 0.001 0.000 0.280 21 G HA3 0.214 4.175 3.960 0.001 0.000 0.280 21 G C 0.732 175.630 174.900 -0.003 0.000 0.731 21 G CA 0.448 45.549 45.100 0.002 0.000 2.037 21 G HN 0.261 nan 8.290 nan 0.000 0.560 22 S N -0.642 115.053 115.700 -0.008 0.000 2.546 22 S HA 0.457 4.928 4.470 0.001 0.000 0.282 22 S C 1.671 176.251 174.600 -0.033 0.000 1.074 22 S CA 1.090 59.280 58.200 -0.017 0.000 1.254 22 S CB 0.136 63.329 63.200 -0.012 0.000 1.103 22 S HN 1.861 nan 8.310 nan 0.000 0.589 23 A N 0.664 123.464 122.820 -0.033 0.000 4.109 23 A HA -0.166 4.155 4.320 0.001 0.000 0.250 23 A C 0.485 178.026 177.584 -0.072 0.000 0.772 23 A CA 1.119 53.130 52.037 -0.044 0.000 1.320 23 A CB -2.500 16.477 19.000 -0.039 0.000 1.076 23 A HN 1.194 nan 8.150 nan 0.000 0.723 24 V N 1.761 121.620 119.914 -0.091 0.000 2.479 24 V HA 0.329 4.450 4.120 0.001 0.000 0.281 24 V C 1.471 177.487 176.094 -0.131 0.000 1.031 24 V CA 0.900 63.105 62.300 -0.158 0.000 1.038 24 V CB 0.770 32.499 31.823 -0.157 0.000 0.981 24 V HN 0.782 nan 8.190 nan 0.000 0.478 25 I N 2.022 122.495 120.570 -0.162 0.000 4.082 25 I HA 0.364 4.534 4.170 0.001 0.000 0.337 25 I C 0.153 176.239 176.117 -0.052 0.000 1.352 25 I CA -0.132 61.104 61.300 -0.107 0.000 1.097 25 I CB 0.436 38.391 38.000 -0.075 0.000 1.048 25 I HN 0.656 nan 8.210 nan 0.000 0.393 26 W N 1.925 123.130 121.300 -0.158 0.000 3.479 26 W HA 0.666 5.328 4.660 0.003 0.000 0.304 26 W C -2.086 174.361 176.519 -0.120 0.000 1.243 26 W CA -1.365 55.854 57.345 -0.209 0.000 1.202 26 W CB 0.634 29.883 29.460 -0.352 0.000 1.346 26 W HN -0.201 nan 8.180 nan 0.000 0.539 27 V N 0.115 120.099 119.914 0.116 0.000 2.760 27 V HA 0.802 4.922 4.120 0.001 0.000 0.309 27 V C -0.060 175.989 176.094 -0.075 0.000 1.077 27 V CA -0.604 61.657 62.300 -0.065 0.000 0.910 27 V CB 1.019 32.747 31.823 -0.159 0.000 1.008 27 V HN 0.740 nan 8.190 nan 0.000 0.424 28 T N 0.640 115.189 114.554 -0.007 0.000 2.944 28 T HA 0.841 5.192 4.350 0.001 0.000 0.284 28 T C -0.899 173.627 174.700 -0.291 0.000 1.010 28 T CA -0.418 61.679 62.100 -0.006 0.000 1.025 28 T CB 1.559 70.595 68.868 0.279 0.000 1.079 28 T HN 0.553 nan 8.240 nan 0.000 0.516 29 F N 0.911 121.050 119.950 0.315 0.000 2.529 29 F HA 0.629 5.153 4.527 -0.006 0.000 0.320 29 F C 0.321 176.279 175.800 0.264 0.000 1.118 29 F CA -0.968 57.187 58.000 0.257 0.000 0.915 29 F CB 2.264 41.427 39.000 0.272 0.000 1.161 29 F HN 0.853 nan 8.300 nan 0.000 0.445 30 K N 0.937 121.544 120.400 0.346 0.000 2.433 30 K HA 0.597 4.917 4.320 0.001 0.000 0.252 30 K C -1.942 174.769 176.600 0.186 0.000 1.015 30 K CA -0.953 55.500 56.287 0.277 0.000 0.860 30 K CB 1.667 34.308 32.500 0.234 0.000 1.359 30 K HN 0.438 nan 8.250 nan 0.000 0.452 31 Y N 0.899 121.306 120.300 0.179 0.000 2.404 31 Y HA 0.131 4.677 4.550 -0.006 0.000 0.344 31 Y C -0.201 175.765 175.900 0.111 0.000 0.995 31 Y CA -0.029 58.159 58.100 0.146 0.000 1.201 31 Y CB 1.032 39.563 38.460 0.118 0.000 1.151 31 Y HN 0.650 nan 8.280 nan 0.000 0.517 32 D N 3.019 123.539 120.400 0.199 0.000 2.683 32 D HA 0.382 5.022 4.640 0.001 0.000 0.309 32 D C 0.777 177.157 176.300 0.133 0.000 1.238 32 D CA 0.663 54.749 54.000 0.144 0.000 0.936 32 D CB -0.220 40.643 40.800 0.106 0.000 1.001 32 D HN 0.808 nan 8.370 nan 0.000 0.505 33 G N 1.633 110.529 108.800 0.159 0.000 3.076 33 G HA2 -0.278 3.683 3.960 0.001 0.000 0.256 33 G HA3 -0.278 3.683 3.960 0.001 0.000 0.256 33 G C 0.759 175.765 174.900 0.176 0.000 1.589 33 G CA 0.432 45.611 45.100 0.131 0.000 1.044 33 G HN 0.887 nan 8.290 nan 0.000 0.563 34 S N -0.870 114.917 115.700 0.145 0.000 2.666 34 S HA 0.481 4.952 4.470 0.001 0.000 0.239 34 S C 0.466 175.136 174.600 0.117 0.000 1.031 34 S CA 1.225 59.519 58.200 0.157 0.000 1.015 34 S CB 0.833 64.093 63.200 0.100 0.000 0.981 34 S HN 1.040 nan 8.310 nan 0.000 0.547 35 T N 3.213 117.818 114.554 0.085 0.000 2.749 35 T HA 0.521 4.872 4.350 0.001 0.000 0.287 35 T C -0.169 174.531 174.700 0.000 0.000 0.970 35 T CA -0.390 61.730 62.100 0.032 0.000 0.980 35 T CB 0.949 69.836 68.868 0.032 0.000 0.924 35 T HN 0.271 nan 8.240 nan 0.000 0.456 36 I N 4.425 124.947 120.570 -0.080 0.000 2.496 36 I HA 0.378 4.549 4.170 0.001 0.000 0.285 36 I C 0.366 176.478 176.117 -0.008 0.000 1.080 36 I CA -0.089 61.135 61.300 -0.127 0.000 1.404 36 I CB 0.564 38.421 38.000 -0.239 0.000 1.403 36 I HN 0.394 nan 8.210 nan 0.000 0.539 37 V N 4.389 124.353 119.914 0.084 0.000 3.188 37 V HA 0.616 4.736 4.120 0.001 0.000 0.305 37 V C -2.872 173.373 176.094 0.252 0.000 1.232 37 V CA -2.588 59.800 62.300 0.146 0.000 1.043 37 V CB 1.690 33.574 31.823 0.101 0.000 1.068 37 V HN 0.413 nan 8.190 nan 0.000 0.439 38 P HA 0.299 nan 4.420 nan 0.000 0.265 38 P C 0.312 177.689 177.300 0.129 0.000 1.187 38 P CA 1.189 64.409 63.100 0.200 0.000 0.766 38 P CB 0.734 32.517 31.700 0.138 0.000 0.820 39 G N 2.189 111.045 108.800 0.093 0.000 3.198 39 G HA2 0.196 4.156 3.960 0.001 0.000 0.203 39 G HA3 0.196 4.156 3.960 0.001 0.000 0.203 39 G C -0.310 174.645 174.900 0.092 0.000 1.950 39 G CA 0.016 45.186 45.100 0.116 0.000 0.798 39 G HN 0.380 nan 8.290 nan 0.000 0.720 40 E N 0.152 120.448 120.200 0.161 0.000 2.264 40 E HA 0.588 4.939 4.350 0.001 0.000 0.260 40 E C -0.788 175.797 176.600 -0.025 0.000 0.961 40 E CA -0.355 56.125 56.400 0.133 0.000 0.834 40 E CB 1.857 31.731 29.700 0.291 0.000 1.230 40 E HN 0.562 nan 8.360 nan 0.000 0.412 41 Q N -1.216 118.270 119.800 -0.524 0.000 2.482 41 Q HA 0.808 5.149 4.340 0.001 0.000 0.286 41 Q C -0.481 174.654 176.000 -1.442 0.000 1.007 41 Q CA -1.109 53.916 55.803 -1.296 0.000 0.801 41 Q CB 1.924 30.294 28.738 -0.613 0.000 1.455 41 Q HN 0.618 nan 8.270 nan 0.000 0.398 42 G N -0.698 106.935 108.800 -1.946 0.000 2.606 42 G HA2 0.614 4.575 3.960 0.001 0.000 0.300 42 G HA3 0.614 4.575 3.960 0.001 0.000 0.300 42 G C -0.877 173.718 174.900 -0.509 0.000 1.360 42 G CA -0.456 44.151 45.100 -0.822 0.000 0.783 42 G HN 0.882 nan 8.290 nan 0.000 0.484 43 A N -1.139 121.629 122.820 -0.086 0.000 2.229 43 A HA 0.482 4.803 4.320 0.001 0.000 0.211 43 A C 0.500 178.139 177.584 0.092 0.000 1.193 43 A CA 0.548 52.573 52.037 -0.020 0.000 0.879 43 A CB 0.181 19.171 19.000 -0.017 0.000 0.911 43 A HN 0.342 nan 8.150 nan 0.000 0.492 44 E N -0.603 119.707 120.200 0.183 0.000 2.134 44 E HA 0.210 4.560 4.350 0.001 0.000 0.278 44 E C -0.251 176.477 176.600 0.213 0.000 0.959 44 E CA -0.548 55.881 56.400 0.049 0.000 0.783 44 E CB 1.081 30.499 29.700 -0.470 0.000 1.095 44 E HN 0.457 nan 8.360 nan 0.000 0.399 45 Y N 3.554 123.875 120.300 0.034 0.000 2.274 45 Y HA -0.296 4.251 4.550 -0.006 0.000 0.290 45 Y C 2.266 178.115 175.900 -0.085 0.000 1.145 45 Y CA 2.011 60.093 58.100 -0.029 0.000 1.203 45 Y CB 0.424 38.861 38.460 -0.038 0.000 0.984 45 Y HN 0.430 nan 8.280 nan 0.000 0.533 46 Q N -0.266 119.450 119.800 -0.139 0.000 2.226 46 Q HA -0.195 4.146 4.340 0.001 0.000 0.204 46 Q C 1.499 177.382 176.000 -0.195 0.000 0.975 46 Q CA 2.053 57.740 55.803 -0.194 0.000 0.866 46 Q CB -0.519 28.159 28.738 -0.099 0.000 0.915 46 Q HN 0.747 nan 8.270 nan 0.000 0.440 47 H N -1.746 117.238 119.070 -0.145 0.000 2.462 47 H HA -0.035 4.521 4.556 0.000 0.000 0.292 47 H C 1.284 176.346 175.328 -0.442 0.000 1.049 47 H CA 0.588 56.567 56.048 -0.115 0.000 1.334 47 H CB 0.038 29.923 29.762 0.206 0.000 1.404 47 H HN 0.325 nan 8.280 nan 0.000 0.544 48 F N 1.702 121.076 119.950 -0.959 0.000 2.113 48 F HA -0.130 4.391 4.527 -0.010 0.000 0.297 48 F C 1.940 177.192 175.800 -0.913 0.000 1.103 48 F CA 1.060 58.149 58.000 -1.517 0.000 1.248 48 F CB -0.561 37.301 39.000 -1.896 0.000 0.999 48 F HN -0.005 nan 8.300 nan 0.000 0.475 49 I N 0.448 120.338 120.570 -1.134 0.000 2.315 49 I HA -0.334 3.837 4.170 0.001 0.000 0.251 49 I C 2.003 177.631 176.117 -0.814 0.000 1.125 49 I CA 1.469 62.156 61.300 -1.022 0.000 1.392 49 I CB -0.722 36.912 38.000 -0.611 0.000 1.065 49 I HN 0.310 nan 8.210 nan 0.000 0.424 50 Q N 0.077 119.526 119.800 -0.586 0.000 2.472 50 Q HA -0.104 4.237 4.340 0.001 0.000 0.208 50 Q C 1.909 177.663 176.000 -0.410 0.000 0.958 50 Q CA 0.489 56.048 55.803 -0.406 0.000 0.932 50 Q CB 0.171 28.768 28.738 -0.235 0.000 1.007 50 Q HN 0.506 nan 8.270 nan 0.000 0.508 51 Q N -0.670 118.795 119.800 -0.558 0.000 2.302 51 Q HA 0.011 4.351 4.340 0.001 0.000 0.202 51 Q C 0.741 176.433 176.000 -0.514 0.000 0.936 51 Q CA 0.438 55.996 55.803 -0.409 0.000 0.886 51 Q CB 0.289 28.819 28.738 -0.347 0.000 0.986 51 Q HN 0.317 nan 8.270 nan 0.000 0.487 52 C N 3.627 122.376 119.300 -0.918 0.000 3.025 52 C HA 0.195 4.656 4.460 0.001 0.000 0.547 52 C C 1.351 175.765 174.990 -0.959 0.000 1.058 52 C CA -0.750 57.379 59.018 -1.481 0.000 1.164 52 C CB -2.144 24.190 27.740 -2.343 0.000 1.405 52 C HN 0.313 nan 8.230 nan 0.000 0.610 53 T N -2.555 111.804 114.554 -0.325 0.000 2.770 53 T HA 0.183 4.534 4.350 0.001 0.000 0.281 53 T C 0.705 175.540 174.700 0.226 0.000 0.981 53 T CA -0.196 61.861 62.100 -0.071 0.000 0.955 53 T CB 0.910 69.755 68.868 -0.038 0.000 1.060 53 T HN 0.358 nan 8.240 nan 0.000 0.531 54 D N -0.195 120.302 120.400 0.162 0.000 2.347 54 D HA 0.058 4.698 4.640 0.001 0.000 0.215 54 D C 0.517 176.886 176.300 0.114 0.000 0.976 54 D CA 0.555 54.665 54.000 0.184 0.000 0.884 54 D CB 0.020 40.880 40.800 0.100 0.000 0.915 54 D HN 0.528 nan 8.370 nan 0.000 0.526 55 D N 0.048 120.506 120.400 0.097 0.000 2.440 55 D HA 0.049 4.690 4.640 0.001 0.000 0.216 55 D C 0.487 176.826 176.300 0.065 0.000 1.150 55 D CA 0.020 54.052 54.000 0.054 0.000 0.832 55 D CB 1.273 42.091 40.800 0.030 0.000 0.992 55 D HN 0.077 nan 8.370 nan 0.000 0.502 56 V N -1.106 118.890 119.914 0.137 0.000 2.960 56 V HA 0.813 4.933 4.120 0.001 0.000 0.315 56 V C -0.704 175.489 176.094 0.166 0.000 1.087 56 V CA -1.200 61.188 62.300 0.146 0.000 0.982 56 V CB 2.600 34.520 31.823 0.161 0.000 1.039 56 V HN 0.040 nan 8.190 nan 0.000 0.437 57 R N 3.177 123.737 120.500 0.099 0.000 2.621 57 R HA 0.937 5.278 4.340 0.001 0.000 0.284 57 R C -1.456 174.893 176.300 0.081 0.000 0.998 57 R CA -0.794 55.305 56.100 -0.001 0.000 0.895 57 R CB 1.840 32.056 30.300 -0.140 0.000 1.195 57 R HN 1.077 nan 8.270 nan 0.000 0.450 58 L N -1.831 119.400 121.223 0.013 0.000 2.933 58 L HA 0.694 5.034 4.340 0.001 0.000 0.271 58 L C -1.533 175.194 176.870 -0.238 0.000 1.071 58 L CA -1.068 53.768 54.840 -0.006 0.000 0.938 58 L CB 0.922 43.113 42.059 0.220 0.000 1.534 58 L HN 0.577 nan 8.230 nan 0.000 0.396 59 F N 0.046 120.237 119.950 0.401 0.000 2.546 59 F HA 0.951 5.464 4.527 -0.023 0.000 0.320 59 F C 0.354 176.437 175.800 0.472 0.000 1.076 59 F CA -0.253 58.007 58.000 0.433 0.000 0.928 59 F CB 2.310 41.562 39.000 0.419 0.000 1.189 59 F HN 0.886 nan 8.300 nan 0.000 0.465 60 A N 2.055 125.250 122.820 0.625 0.000 2.556 60 A HA 0.803 5.124 4.320 0.001 0.000 0.294 60 A C -2.292 175.577 177.584 0.476 0.000 1.091 60 A CA -0.549 51.721 52.037 0.388 0.000 0.704 60 A CB 1.500 20.562 19.000 0.102 0.000 1.300 60 A HN 0.619 nan 8.150 nan 0.000 0.406 61 F N 1.941 122.018 119.950 0.211 0.000 2.553 61 F HA 0.641 5.163 4.527 -0.008 0.000 0.335 61 F C -1.318 174.576 175.800 0.156 0.000 1.148 61 F CA -0.814 57.375 58.000 0.315 0.000 0.963 61 F CB 1.700 41.001 39.000 0.501 0.000 1.217 61 F HN 0.372 nan 8.300 nan 0.000 0.441 62 V N 6.461 126.179 119.914 -0.328 0.000 2.656 62 V HA 0.527 4.647 4.120 0.001 0.000 0.307 62 V C -0.475 175.214 176.094 -0.675 0.000 1.051 62 V CA -0.940 61.062 62.300 -0.498 0.000 0.893 62 V CB 1.943 33.395 31.823 -0.618 0.000 0.999 62 V HN 0.653 nan 8.190 nan 0.000 0.426 63 R N 3.542 123.605 120.500 -0.729 0.000 2.207 63 R HA 0.457 4.798 4.340 0.001 0.000 0.334 63 R C -1.760 174.084 176.300 -0.759 0.000 1.013 63 R CA -0.237 55.305 56.100 -0.930 0.000 0.858 63 R CB 0.549 30.345 30.300 -0.839 0.000 1.094 63 R HN 0.544 nan 8.270 nan 0.000 0.457 64 F N 1.820 121.494 119.950 -0.459 0.000 2.427 64 F HA 0.287 4.813 4.527 -0.003 0.000 0.346 64 F C 0.584 176.217 175.800 -0.279 0.000 1.120 64 F CA -0.414 57.395 58.000 -0.319 0.000 1.033 64 F CB 2.090 40.926 39.000 -0.273 0.000 1.126 64 F HN 0.284 nan 8.300 nan 0.000 0.462 65 T N 1.290 115.817 114.554 -0.045 0.000 2.837 65 T HA 0.602 4.953 4.350 0.001 0.000 0.285 65 T C 0.038 174.723 174.700 -0.024 0.000 0.984 65 T CA -0.767 61.299 62.100 -0.056 0.000 1.049 65 T CB 1.288 70.117 68.868 -0.065 0.000 0.947 65 T HN 0.681 nan 8.240 nan 0.000 0.472 66 T N -0.723 113.816 114.554 -0.025 0.000 2.887 66 T HA 0.833 5.184 4.350 0.001 0.000 0.292 66 T C 0.511 175.199 174.700 -0.020 0.000 1.087 66 T CA -0.203 61.882 62.100 -0.026 0.000 1.009 66 T CB 1.474 70.322 68.868 -0.033 0.000 1.203 66 T HN 1.251 nan 8.240 nan 0.000 0.518 67 G N 0.786 109.575 108.800 -0.019 0.000 2.645 67 G HA2 0.164 4.124 3.960 0.001 0.000 0.246 67 G HA3 0.164 4.124 3.960 0.001 0.000 0.246 67 G C -0.724 174.169 174.900 -0.011 0.000 1.322 67 G CA 0.559 45.651 45.100 -0.013 0.000 0.898 67 G HN 1.358 nan 8.290 nan 0.000 0.573 68 D N -1.893 118.503 120.400 -0.007 0.000 2.683 68 D HA 0.703 5.343 4.640 0.001 0.000 0.246 68 D C 0.263 176.561 176.300 -0.003 0.000 1.238 68 D CA 1.779 55.775 54.000 -0.006 0.000 0.759 68 D CB 1.148 41.944 40.800 -0.007 0.000 1.349 68 D HN 2.457 nan 8.370 nan 0.000 0.426 72 K N 2.498 122.899 120.400 0.002 0.000 2.412 72 K HA 0.368 4.689 4.320 0.001 0.000 0.281 72 K C -0.105 176.499 176.600 0.006 0.000 1.027 72 K CA -0.098 56.189 56.287 -0.000 0.000 0.989 72 K CB 0.367 32.866 32.500 -0.002 0.000 0.935 72 K HN 0.619 nan 8.250 nan 0.000 0.475 73 R N 1.035 121.537 120.500 0.003 0.000 2.698 73 R HA 0.342 4.682 4.340 0.001 0.000 0.275 73 R C -1.352 174.948 176.300 0.000 0.000 1.001 73 R CA -0.917 55.191 56.100 0.015 0.000 0.896 73 R CB 1.653 31.966 30.300 0.022 0.000 1.218 73 R HN 0.250 nan 8.270 nan 0.000 0.462 74 S N 2.210 117.918 115.700 0.014 0.000 2.410 74 S HA 0.278 4.749 4.470 0.001 0.000 0.304 74 S C -0.689 173.888 174.600 -0.039 0.000 1.095 74 S CA -0.824 57.336 58.200 -0.066 0.000 1.089 74 S CB 0.572 63.745 63.200 -0.045 0.000 0.968 74 S HN 0.306 nan 8.310 nan 0.000 0.480 75 K N 3.478 123.823 120.400 -0.091 0.000 2.292 75 K HA 0.340 4.661 4.320 0.001 0.000 0.270 75 K C -0.845 175.747 176.600 -0.014 0.000 1.062 75 K CA -0.123 56.187 56.287 0.038 0.000 0.916 75 K CB 0.528 33.066 32.500 0.062 0.000 1.166 75 K HN 0.403 nan 8.250 nan 0.000 0.458 76 F N 1.163 121.209 119.950 0.161 0.000 2.385 76 F HA 0.441 4.965 4.527 -0.006 0.000 0.336 76 F C 0.738 176.711 175.800 0.289 0.000 1.100 76 F CA -0.486 57.581 58.000 0.112 0.000 1.116 76 F CB 1.375 40.445 39.000 0.118 0.000 1.166 76 F HN 0.451 nan 8.300 nan 0.000 0.511 77 A N 3.279 126.351 122.820 0.419 0.000 2.393 77 A HA 0.721 5.042 4.320 0.001 0.000 0.306 77 A C -1.871 175.973 177.584 0.433 0.000 1.050 77 A CA -0.695 51.651 52.037 0.515 0.000 0.724 77 A CB 1.444 20.831 19.000 0.644 0.000 1.248 77 A HN 0.690 nan 8.150 nan 0.000 0.424 78 L N 2.925 124.320 121.223 0.285 0.000 2.295 78 L HA 0.796 5.136 4.340 0.001 0.000 0.285 78 L C -1.002 176.038 176.870 0.283 0.000 1.035 78 L CA -0.157 54.801 54.840 0.197 0.000 0.806 78 L CB 0.504 42.328 42.059 -0.391 0.000 1.214 78 L HN 0.574 nan 8.230 nan 0.000 0.426 79 I N 3.892 124.696 120.570 0.389 0.000 2.545 79 I HA 0.361 4.532 4.170 0.001 0.000 0.292 79 I C -0.514 175.889 176.117 0.477 0.000 1.040 79 I CA -0.480 61.088 61.300 0.446 0.000 1.068 79 I CB 2.354 40.614 38.000 0.434 0.000 1.251 79 I HN 0.529 nan 8.210 nan 0.000 0.424 80 T N 5.192 119.995 114.554 0.415 0.000 2.893 80 T HA 0.169 4.520 4.350 0.001 0.000 0.324 80 T C -0.768 174.046 174.700 0.191 0.000 1.082 80 T CA -0.295 61.981 62.100 0.294 0.000 0.983 80 T CB 0.398 69.453 68.868 0.311 0.000 1.005 80 T HN 0.440 nan 8.240 nan 0.000 0.475 81 W N 6.774 128.097 121.300 0.039 0.000 2.331 81 W HA 0.566 5.226 4.660 -0.001 0.000 0.306 81 W C -1.781 174.702 176.519 -0.060 0.000 1.162 81 W CA -0.988 56.362 57.345 0.008 0.000 1.232 81 W CB 0.286 29.738 29.460 -0.012 0.000 1.235 81 W HN 0.485 nan 8.180 nan 0.000 0.479 82 I N 6.371 126.294 120.570 -1.079 0.000 2.382 82 I HA 0.249 4.420 4.170 0.001 0.000 0.286 82 I C 1.053 176.517 176.117 -1.088 0.000 1.002 82 I CA -0.724 60.087 61.300 -0.816 0.000 1.135 82 I CB 1.416 39.155 38.000 -0.435 0.000 1.288 82 I HN 0.514 nan 8.210 nan 0.000 0.448 83 G N 3.727 112.134 108.800 -0.655 0.000 2.414 83 G HA2 -0.027 3.934 3.960 0.001 0.000 0.236 83 G HA3 -0.027 3.934 3.960 0.001 0.000 0.236 83 G C 0.704 175.459 174.900 -0.240 0.000 1.293 83 G CA -0.155 44.774 45.100 -0.287 0.000 0.869 83 G HN 0.869 nan 8.290 nan 0.000 0.556 84 E N 1.245 121.363 120.200 -0.136 0.000 2.204 84 E HA -0.158 4.193 4.350 0.001 0.000 0.195 84 E C 1.301 177.865 176.600 -0.060 0.000 0.990 84 E CA 0.870 57.213 56.400 -0.096 0.000 0.821 84 E CB 0.105 29.789 29.700 -0.027 0.000 0.750 84 E HN 0.492 nan 8.360 nan 0.000 0.477 85 N N 0.123 118.803 118.700 -0.032 0.000 2.451 85 N HA 0.088 4.829 4.740 0.001 0.000 0.264 85 N C -1.484 174.004 175.510 -0.036 0.000 1.167 85 N CA -0.155 52.881 53.050 -0.024 0.000 0.898 85 N CB 0.711 39.197 38.487 -0.001 0.000 1.176 85 N HN -0.129 nan 8.380 nan 0.000 0.507 86 V N -0.203 119.673 119.914 -0.064 0.000 2.732 86 V HA 0.425 4.546 4.120 0.001 0.000 0.310 86 V C 0.642 176.692 176.094 -0.073 0.000 1.053 86 V CA -0.959 61.297 62.300 -0.075 0.000 0.957 86 V CB 1.760 33.516 31.823 -0.111 0.000 1.018 86 V HN 0.164 nan 8.190 nan 0.000 0.452 87 S N 2.120 117.779 115.700 -0.069 0.000 2.563 87 S HA 0.114 4.585 4.470 0.001 0.000 0.269 87 S C 1.403 175.967 174.600 -0.061 0.000 1.364 87 S CA 0.285 58.450 58.200 -0.059 0.000 1.010 87 S CB 0.748 63.914 63.200 -0.056 0.000 0.877 87 S HN 1.083 nan 8.310 nan 0.000 0.549 88 G N 0.077 108.849 108.800 -0.047 0.000 2.408 88 G HA2 0.062 4.022 3.960 0.001 0.000 0.215 88 G HA3 0.062 4.022 3.960 0.001 0.000 0.215 88 G C 1.524 176.401 174.900 -0.038 0.000 1.156 88 G CA 0.758 45.833 45.100 -0.042 0.000 0.793 88 G HN 0.684 nan 8.290 nan 0.000 0.535 89 L N -0.108 121.093 121.223 -0.036 0.000 2.093 89 L HA 0.055 4.396 4.340 0.001 0.000 0.208 89 L C 2.812 179.658 176.870 -0.040 0.000 1.085 89 L CA 2.327 57.149 54.840 -0.030 0.000 0.755 89 L CB -1.317 40.727 42.059 -0.026 0.000 0.904 89 L HN 0.251 nan 8.230 nan 0.000 0.435 90 Q N 0.147 119.908 119.800 -0.065 0.000 2.014 90 Q HA -0.295 4.046 4.340 0.001 0.000 0.207 90 Q C 2.339 178.290 176.000 -0.083 0.000 0.993 90 Q CA 2.237 57.980 55.803 -0.100 0.000 0.850 90 Q CB -0.415 28.246 28.738 -0.129 0.000 0.916 90 Q HN 0.813 nan 8.270 nan 0.000 0.417 91 R N 0.544 120.997 120.500 -0.078 0.000 2.113 91 R HA -0.162 4.179 4.340 0.001 0.000 0.244 91 R C 2.303 178.589 176.300 -0.023 0.000 1.142 91 R CA 1.659 57.718 56.100 -0.068 0.000 0.953 91 R CB -0.578 29.679 30.300 -0.073 0.000 0.860 91 R HN 0.290 nan 8.270 nan 0.000 0.438 92 A N 1.269 124.082 122.820 -0.013 0.000 1.898 92 A HA -0.078 4.242 4.320 0.001 0.000 0.214 92 A C 2.431 180.035 177.584 0.034 0.000 1.183 92 A CA 1.730 53.774 52.037 0.012 0.000 0.622 92 A CB -0.654 18.349 19.000 0.005 0.000 0.824 92 A HN 0.366 nan 8.150 nan 0.000 0.444 93 K N -0.756 119.659 120.400 0.024 0.000 2.147 93 K HA -0.093 4.228 4.320 0.001 0.000 0.205 93 K C 1.990 178.658 176.600 0.114 0.000 1.049 93 K CA 2.221 58.538 56.287 0.049 0.000 0.936 93 K CB -1.707 30.804 32.500 0.019 0.000 0.722 93 K HN 0.477 nan 8.250 nan 0.000 0.446 94 T N -0.124 114.497 114.554 0.112 0.000 2.904 94 T HA 0.004 4.355 4.350 0.001 0.000 0.267 94 T C 2.208 177.095 174.700 0.312 0.000 1.059 94 T CA 0.979 63.233 62.100 0.257 0.000 1.137 94 T CB -0.302 68.635 68.868 0.116 0.000 0.879 94 T HN 0.644 nan 8.240 nan 0.000 0.467 95 G N 0.738 109.643 108.800 0.176 0.000 2.484 95 G HA2 -0.134 3.827 3.960 0.001 0.000 0.218 95 G HA3 -0.134 3.827 3.960 0.001 0.000 0.218 95 G C 1.591 176.568 174.900 0.128 0.000 1.130 95 G CA 1.059 46.253 45.100 0.156 0.000 0.784 95 G HN 0.423 nan 8.290 nan 0.000 0.543 96 T N 1.081 115.707 114.554 0.119 0.000 2.809 96 T HA -0.043 4.308 4.350 0.001 0.000 0.260 96 T C 1.898 176.642 174.700 0.074 0.000 1.039 96 T CA 1.171 63.321 62.100 0.082 0.000 1.141 96 T CB -0.195 68.718 68.868 0.074 0.000 0.869 96 T HN 0.182 nan 8.240 nan 0.000 0.437 97 D N 1.674 122.153 120.400 0.132 0.000 2.309 97 D HA -0.057 4.584 4.640 0.001 0.000 0.212 97 D C 1.944 178.166 176.300 -0.131 0.000 0.968 97 D CA 0.713 54.754 54.000 0.068 0.000 0.882 97 D CB -0.181 40.764 40.800 0.242 0.000 0.918 97 D HN 0.480 nan 8.370 nan 0.000 0.503 98 K N 0.286 120.636 120.400 -0.083 0.000 2.152 98 K HA -0.090 4.231 4.320 0.001 0.000 0.206 98 K C 2.024 178.507 176.600 -0.195 0.000 1.048 98 K CA 1.019 57.158 56.287 -0.247 0.000 0.933 98 K CB -0.302 32.202 32.500 0.006 0.000 0.721 98 K HN 0.031 nan 8.250 nan 0.000 0.447 99 T N 1.922 116.417 114.554 -0.098 0.000 2.746 99 T HA -0.117 4.233 4.350 0.001 0.000 0.267 99 T C 1.657 176.281 174.700 -0.128 0.000 1.039 99 T CA 0.967 63.021 62.100 -0.077 0.000 1.142 99 T CB -0.168 68.677 68.868 -0.039 0.000 0.866 99 T HN 0.053 nan 8.240 nan 0.000 0.444 100 L N 1.086 122.216 121.223 -0.156 0.000 2.141 100 L HA 0.056 4.397 4.340 0.001 0.000 0.209 100 L C 2.306 179.008 176.870 -0.281 0.000 1.094 100 L CA 1.253 55.983 54.840 -0.183 0.000 0.763 100 L CB -0.620 41.346 42.059 -0.155 0.000 0.908 100 L HN 0.099 nan 8.230 nan 0.000 0.437 101 V N -0.899 118.778 119.914 -0.395 0.000 2.591 101 V HA -0.166 3.955 4.120 0.001 0.000 0.249 101 V C 2.236 178.091 176.094 -0.399 0.000 1.053 101 V CA 1.128 63.111 62.300 -0.527 0.000 1.068 101 V CB -0.524 30.804 31.823 -0.825 0.000 0.689 101 V HN 0.389 nan 8.190 nan 0.000 0.462 102 K N -0.096 120.154 120.400 -0.251 0.000 2.555 102 K HA -0.091 4.230 4.320 0.001 0.000 0.193 102 K C 1.807 178.305 176.600 -0.169 0.000 1.032 102 K CA 0.574 56.788 56.287 -0.121 0.000 1.004 102 K CB 0.019 32.529 32.500 0.017 0.000 0.804 102 K HN 0.551 nan 8.250 nan 0.000 0.496 103 E N 0.190 120.260 120.200 -0.216 0.000 2.158 103 E HA -0.094 4.257 4.350 0.001 0.000 0.191 103 E C 1.734 178.174 176.600 -0.266 0.000 0.982 103 E CA 0.669 56.949 56.400 -0.200 0.000 0.823 103 E CB 0.382 29.977 29.700 -0.174 0.000 0.766 103 E HN 0.018 nan 8.360 nan 0.000 0.468 104 V N 0.399 120.091 119.914 -0.370 0.000 2.492 104 V HA -0.054 4.066 4.120 0.001 0.000 0.241 104 V C 0.989 176.586 176.094 -0.830 0.000 1.041 104 V CA 0.587 62.601 62.300 -0.477 0.000 1.057 104 V CB 0.690 32.232 31.823 -0.469 0.000 0.711 104 V HN -0.033 nan 8.190 nan 0.000 0.468 105 V N 2.810 122.233 119.914 -0.819 0.000 2.149 105 V HA 0.046 4.167 4.120 0.001 0.000 0.245 105 V C 1.511 177.326 176.094 -0.466 0.000 1.349 105 V CA 0.127 61.826 62.300 -1.002 0.000 1.289 105 V CB 0.008 31.588 31.823 -0.405 0.000 1.401 105 V HN 0.504 nan 8.190 nan 0.000 0.501 106 Q N 1.604 121.079 119.800 -0.541 0.000 2.030 106 Q HA -0.059 4.281 4.340 0.001 0.000 0.204 106 Q C 0.441 176.354 176.000 -0.144 0.000 0.986 106 Q CA 1.289 56.969 55.803 -0.205 0.000 0.843 106 Q CB 0.060 28.725 28.738 -0.123 0.000 0.904 106 Q HN 0.697 nan 8.270 nan 0.000 0.420 107 N N -0.130 118.574 118.700 0.007 0.000 2.258 107 N HA 0.458 5.199 4.740 0.001 0.000 0.299 107 N C -1.027 174.577 175.510 0.156 0.000 1.047 107 N CA -0.357 52.630 53.050 -0.105 0.000 0.814 107 N CB 2.005 40.462 38.487 -0.050 0.000 1.413 107 N HN -0.046 nan 8.380 nan 0.000 0.478 108 F N -1.954 118.154 119.950 0.264 0.000 2.635 108 F HA 0.600 5.142 4.527 0.025 0.000 0.314 108 F C 0.617 176.565 175.800 0.246 0.000 1.119 108 F CA -1.297 56.922 58.000 0.366 0.000 1.000 108 F CB 0.539 39.801 39.000 0.435 0.000 1.278 108 F HN 0.421 nan 8.300 nan 0.000 0.446 109 A N 1.546 124.643 122.820 0.461 0.000 2.019 109 A HA 0.124 4.445 4.320 0.001 0.000 0.219 109 A C 0.736 178.505 177.584 0.308 0.000 1.164 109 A CA 1.654 53.867 52.037 0.295 0.000 0.644 109 A CB -0.302 18.845 19.000 0.246 0.000 0.805 109 A HN 0.763 nan 8.150 nan 0.000 0.449 110 K N -1.491 119.184 120.400 0.459 0.000 2.607 110 K HA 0.364 4.684 4.320 0.001 0.000 0.287 110 K C -1.750 174.877 176.600 0.046 0.000 0.996 110 K CA -0.576 55.835 56.287 0.206 0.000 0.876 110 K CB 1.227 33.677 32.500 -0.083 0.000 1.496 110 K HN 0.255 nan 8.250 nan 0.000 0.415 111 E N 2.352 122.368 120.200 -0.307 0.000 2.266 111 E HA 0.490 4.841 4.350 0.001 0.000 0.268 111 E C -1.599 174.727 176.600 -0.456 0.000 0.879 111 E CA -0.619 55.559 56.400 -0.370 0.000 0.762 111 E CB 1.063 30.508 29.700 -0.426 0.000 1.199 111 E HN 0.309 nan 8.360 nan 0.000 0.422 112 F N 1.476 121.452 119.950 0.044 0.000 2.576 112 F HA 0.481 5.046 4.527 0.064 0.000 0.313 112 F C -0.583 175.290 175.800 0.121 0.000 1.078 112 F CA -0.957 57.102 58.000 0.097 0.000 0.921 112 F CB 2.226 41.311 39.000 0.140 0.000 1.232 112 F HN 0.169 nan 8.300 nan 0.000 0.459 113 V N 4.419 124.504 119.914 0.284 0.000 2.380 113 V HA 0.507 4.627 4.120 0.001 0.000 0.286 113 V C -0.372 175.820 176.094 0.163 0.000 1.015 113 V CA -0.477 61.932 62.300 0.181 0.000 0.834 113 V CB 1.079 32.968 31.823 0.109 0.000 1.009 113 V HN 0.578 nan 8.190 nan 0.000 0.428 114 I N 3.429 124.085 120.570 0.144 0.000 2.785 114 I HA 0.557 4.728 4.170 0.001 0.000 0.302 114 I C 0.520 176.525 176.117 -0.187 0.000 1.069 114 I CA -0.332 61.038 61.300 0.117 0.000 1.045 114 I CB 2.620 40.804 38.000 0.306 0.000 1.236 114 I HN 0.596 nan 8.210 nan 0.000 0.429 115 S N 0.637 116.201 115.700 -0.227 0.000 2.993 115 S HA 0.208 4.678 4.470 0.001 0.000 0.257 115 S C -0.540 173.960 174.600 -0.167 0.000 0.997 115 S CA -0.415 57.408 58.200 -0.629 0.000 1.191 115 S CB 0.168 63.116 63.200 -0.419 0.000 1.143 115 S HN 0.671 nan 8.310 nan 0.000 0.655 116 D N 1.177 121.693 120.400 0.193 0.000 2.421 116 D HA 0.394 5.035 4.640 0.001 0.000 0.254 116 D C 0.920 177.409 176.300 0.315 0.000 1.238 116 D CA -0.421 53.730 54.000 0.251 0.000 0.919 116 D CB 1.392 42.255 40.800 0.105 0.000 1.152 116 D HN 0.058 nan 8.370 nan 0.000 0.552 117 R N 2.050 122.717 120.500 0.278 0.000 2.153 117 R HA -0.268 4.072 4.340 0.001 0.000 0.252 117 R C 2.272 178.585 176.300 0.023 0.000 1.158 117 R CA 2.502 58.615 56.100 0.021 0.000 0.975 117 R CB -0.158 30.050 30.300 -0.153 0.000 0.871 117 R HN 0.478 nan 8.270 nan 0.000 0.450 118 K N 1.330 121.738 120.400 0.013 0.000 2.293 118 K HA -0.226 4.094 4.320 0.001 0.000 0.204 118 K C 1.631 178.207 176.600 -0.040 0.000 1.045 118 K CA 2.031 58.293 56.287 -0.042 0.000 0.933 118 K CB -0.595 31.853 32.500 -0.087 0.000 0.736 118 K HN 0.503 nan 8.250 nan 0.000 0.463 119 E N -0.517 119.725 120.200 0.071 0.000 2.358 119 E HA 0.112 4.462 4.350 0.001 0.000 0.195 119 E C 1.501 178.295 176.600 0.323 0.000 1.010 119 E CA 0.387 56.936 56.400 0.249 0.000 0.856 119 E CB -0.012 29.869 29.700 0.301 0.000 0.795 119 E HN 0.588 nan 8.360 nan 0.000 0.504 120 L N 0.927 122.267 121.223 0.196 0.000 2.592 120 L HA 0.073 4.414 4.340 0.001 0.000 0.227 120 L C 1.010 178.045 176.870 0.275 0.000 1.127 120 L CA -0.144 54.824 54.840 0.213 0.000 0.884 120 L CB -0.030 42.075 42.059 0.077 0.000 1.065 120 L HN 0.012 nan 8.230 nan 0.000 0.457 121 E N 2.265 122.589 120.200 0.207 0.000 2.729 121 E HA -0.195 4.156 4.350 0.001 0.000 0.246 121 E C 0.954 177.663 176.600 0.182 0.000 0.984 121 E CA 0.399 56.906 56.400 0.179 0.000 0.951 121 E CB 0.777 30.548 29.700 0.118 0.000 0.914 121 E HN 0.337 nan 8.360 nan 0.000 0.509 122 E N 3.613 123.917 120.200 0.173 0.000 2.108 122 E HA -0.264 4.086 4.350 0.001 0.000 0.203 122 E C 0.700 177.236 176.600 -0.107 0.000 1.022 122 E CA 2.122 58.495 56.400 -0.044 0.000 0.823 122 E CB 0.209 29.886 29.700 -0.040 0.000 0.744 122 E HN 0.544 nan 8.360 nan 0.000 0.456 123 D N -0.755 119.637 120.400 -0.014 0.000 2.269 123 D HA -0.108 4.533 4.640 0.001 0.000 0.208 123 D C 1.544 177.847 176.300 0.006 0.000 0.963 123 D CA 0.482 54.469 54.000 -0.023 0.000 0.864 123 D CB -0.138 40.671 40.800 0.014 0.000 0.936 123 D HN 0.250 nan 8.370 nan 0.000 0.505 124 F N 1.214 121.110 119.950 -0.091 0.000 2.219 124 F HA 0.010 4.534 4.527 -0.006 0.000 0.294 124 F C 1.990 177.715 175.800 -0.125 0.000 1.086 124 F CA 0.291 58.246 58.000 -0.075 0.000 1.330 124 F CB -0.165 38.812 39.000 -0.039 0.000 1.047 124 F HN -0.214 nan 8.300 nan 0.000 0.495 125 I N 0.732 121.111 120.570 -0.318 0.000 2.394 125 I HA -0.191 3.979 4.170 0.001 0.000 0.251 125 I C 2.122 177.858 176.117 -0.634 0.000 1.136 125 I CA 1.546 62.498 61.300 -0.581 0.000 1.425 125 I CB -0.542 37.095 38.000 -0.605 0.000 1.079 125 I HN 0.039 nan 8.210 nan 0.000 0.425 126 K N -0.558 119.518 120.400 -0.540 0.000 2.103 126 K HA -0.103 4.217 4.320 0.001 0.000 0.204 126 K C 2.336 178.773 176.600 -0.272 0.000 1.052 126 K CA 1.311 57.338 56.287 -0.434 0.000 0.945 126 K CB -0.271 32.051 32.500 -0.298 0.000 0.722 126 K HN 0.304 nan 8.250 nan 0.000 0.443 127 S N 1.223 116.776 115.700 -0.245 0.000 2.370 127 S HA -0.170 4.301 4.470 0.001 0.000 0.226 127 S C 1.799 176.281 174.600 -0.197 0.000 1.033 127 S CA 1.301 59.395 58.200 -0.177 0.000 1.011 127 S CB -0.090 63.027 63.200 -0.138 0.000 0.852 127 S HN 0.197 nan 8.310 nan 0.000 0.457 128 E N 0.920 120.935 120.200 -0.308 0.000 2.106 128 E HA -0.035 4.316 4.350 0.001 0.000 0.192 128 E C 2.088 178.647 176.600 -0.068 0.000 0.984 128 E CA 0.824 57.102 56.400 -0.204 0.000 0.806 128 E CB -0.388 29.181 29.700 -0.219 0.000 0.750 128 E HN 0.556 nan 8.360 nan 0.000 0.458 129 L N 0.557 121.729 121.223 -0.084 0.000 2.291 129 L HA -0.115 4.226 4.340 0.001 0.000 0.214 129 L C 2.789 179.640 176.870 -0.032 0.000 1.120 129 L CA 1.351 56.177 54.840 -0.023 0.000 0.799 129 L CB -0.556 41.456 42.059 -0.079 0.000 0.925 129 L HN 0.070 nan 8.230 nan 0.000 0.446 130 K N 0.980 121.341 120.400 -0.065 0.000 2.103 130 K HA -0.128 4.193 4.320 0.001 0.000 0.204 130 K C 2.007 178.591 176.600 -0.027 0.000 1.052 130 K CA 1.310 57.572 56.287 -0.043 0.000 0.945 130 K CB -0.505 31.963 32.500 -0.054 0.000 0.722 130 K HN 0.326 nan 8.250 nan 0.000 0.443 131 K N -0.023 120.355 120.400 -0.035 0.000 2.486 131 K HA 0.239 4.559 4.320 0.001 0.000 0.194 131 K C 1.979 178.570 176.600 -0.016 0.000 1.033 131 K CA 0.433 56.705 56.287 -0.024 0.000 1.004 131 K CB 0.132 32.614 32.500 -0.029 0.000 0.798 131 K HN 0.447 nan 8.250 nan 0.000 0.495 132 A N 0.778 123.591 122.820 -0.012 0.000 3.325 132 A HA 0.566 4.887 4.320 0.001 0.000 0.187 132 A C 1.226 178.817 177.584 0.011 0.000 1.800 132 A CA 1.022 53.058 52.037 -0.002 0.000 0.766 132 A CB -0.583 18.422 19.000 0.008 0.000 1.206 132 A HN 0.328 nan 8.150 nan 0.000 0.449 133 G N -2.801 106.016 108.800 0.028 0.000 2.307 133 G HA2 0.459 4.420 3.960 0.001 0.000 0.077 133 G HA3 0.459 4.420 3.960 0.001 0.000 0.077 133 G C 0.270 175.197 174.900 0.045 0.000 0.867 133 G CA 0.467 45.585 45.100 0.029 0.000 1.246 133 G HN 1.423 nan 8.290 nan 0.000 0.489 134 G N 0.224 109.047 108.800 0.039 0.000 2.491 134 G HA2 0.760 4.720 3.960 0.001 0.000 0.327 134 G HA3 0.760 4.720 3.960 0.001 0.000 0.327 134 G C 0.639 175.564 174.900 0.042 0.000 1.189 134 G CA 0.871 45.997 45.100 0.042 0.000 0.956 134 G HN 1.585 nan 8.290 nan 0.000 0.491 135 A N -0.949 121.893 122.820 0.038 0.000 2.422 135 A HA 0.447 4.768 4.320 0.001 0.000 0.278 135 A C 0.828 178.350 177.584 -0.105 0.000 1.181 135 A CA 0.849 52.886 52.037 -0.001 0.000 0.866 135 A CB -0.476 18.522 19.000 -0.003 0.000 1.113 135 A HN 2.065 nan 8.150 nan 0.000 0.523 136 N N -2.578 115.964 118.700 -0.265 0.000 2.581 136 N HA 0.562 5.303 4.740 0.001 0.000 0.279 136 N C -0.614 174.678 175.510 -0.365 0.000 1.124 136 N CA -0.001 52.815 53.050 -0.390 0.000 0.833 136 N CB 0.231 38.253 38.487 -0.775 0.000 1.338 136 N HN 1.524 nan 8.380 nan 0.000 0.533 137 Y N 0.000 120.180 120.300 -0.200 0.000 2.660 137 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 137 Y CA 0.000 58.011 58.100 -0.148 0.000 1.940 137 Y CB 0.000 38.405 38.460 -0.092 0.000 1.050 137 Y HN 0.000 nan 8.280 nan 0.000 0.758