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 3d3s_1_D DATA FIRST_RESID 1 DATA SEQUENCE RYHLRPPRRN DGAAIHQLVS ECPPLDLNSL YAYLLLCEHH AHTCVVAESP DATA SEQUENCE GGRIDGFVSA YLLPTRPDVL FVWQVAVHSR ARGHRLGRAX LGHILERQEC DATA SEQUENCE RHVRHLETTV XXXXQASRRT FAGLAGERGA HVSEQPFXXX XXXXXXXXXD DATA SEQUENCE EXLLRIGPFT H 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.062 176.300 -0.396 0.000 0.893 1 R CA 0.000 55.928 56.100 -0.287 0.000 0.921 1 R CB 0.000 30.041 30.300 -0.432 0.000 0.687 2 Y N 1.002 121.227 120.300 -0.124 0.000 2.387 2 Y HA 0.355 4.905 4.550 0.001 0.000 0.330 2 Y C 0.014 175.907 175.900 -0.011 0.000 1.133 2 Y CA -0.489 57.568 58.100 -0.073 0.000 1.152 2 Y CB 1.057 39.452 38.460 -0.109 0.000 1.215 2 Y HN 0.072 nan 8.280 nan 0.000 0.466 3 H N 3.321 122.431 119.070 0.068 0.000 2.594 3 H HA 0.432 4.989 4.556 0.001 0.000 0.304 3 H C -1.272 174.042 175.328 -0.023 0.000 1.068 3 H CA -0.504 55.550 56.048 0.009 0.000 1.308 3 H CB 0.229 29.989 29.762 -0.003 0.000 1.409 3 H HN 0.566 nan 8.280 nan 0.000 0.460 4 L N 7.106 128.028 121.223 -0.503 0.000 2.292 4 L HA 0.521 4.861 4.340 0.001 0.000 0.284 4 L C 0.160 176.524 176.870 -0.845 0.000 1.065 4 L CA -0.534 53.919 54.840 -0.645 0.000 0.806 4 L CB 0.807 42.397 42.059 -0.782 0.000 1.175 4 L HN 0.756 nan 8.230 nan 0.000 0.431 5 R N 2.359 122.542 120.500 -0.528 0.000 2.734 5 R HA 0.646 4.986 4.340 0.001 0.000 0.271 5 R C -3.104 173.172 176.300 -0.040 0.000 1.021 5 R CA -2.052 53.909 56.100 -0.233 0.000 0.893 5 R CB 0.898 31.113 30.300 -0.141 0.000 1.244 5 R HN 0.146 nan 8.270 nan 0.000 0.464 6 P HA 0.139 nan 4.420 nan 0.000 0.269 6 P C -2.370 174.985 177.300 0.092 0.000 1.215 6 P CA -1.003 62.164 63.100 0.112 0.000 0.780 6 P CB 0.101 31.890 31.700 0.148 0.000 0.898 7 P HA 0.207 nan 4.420 nan 0.000 0.274 7 P C -0.307 177.031 177.300 0.062 0.000 1.237 7 P CA -0.017 63.142 63.100 0.098 0.000 0.793 7 P CB 1.048 32.837 31.700 0.149 0.000 0.977 8 R N 0.498 121.021 120.500 0.039 0.000 2.607 8 R HA 0.247 4.588 4.340 0.001 0.000 0.261 8 R C 2.029 178.331 176.300 0.003 0.000 1.051 8 R CA -0.601 55.512 56.100 0.023 0.000 1.110 8 R CB 0.634 30.949 30.300 0.024 0.000 1.158 8 R HN 0.411 nan 8.270 nan 0.000 0.543 9 R N 0.948 121.442 120.500 -0.009 0.000 2.119 9 R HA -0.230 4.111 4.340 0.001 0.000 0.246 9 R C 1.122 177.405 176.300 -0.029 0.000 1.146 9 R CA 2.316 58.399 56.100 -0.029 0.000 0.962 9 R CB -0.859 29.424 30.300 -0.028 0.000 0.863 9 R HN 0.602 nan 8.270 nan 0.000 0.442 10 N N -0.029 118.661 118.700 -0.017 0.000 2.322 10 N HA -0.041 4.699 4.740 0.001 0.000 0.194 10 N C -0.002 175.492 175.510 -0.026 0.000 1.126 10 N CA 0.407 53.446 53.050 -0.019 0.000 0.845 10 N CB 0.079 38.559 38.487 -0.012 0.000 0.976 10 N HN 0.173 nan 8.380 nan 0.000 0.475 11 D N 0.111 120.493 120.400 -0.030 0.000 2.363 11 D HA 0.073 4.713 4.640 0.001 0.000 0.226 11 D C 1.711 177.958 176.300 -0.089 0.000 1.020 11 D CA 0.373 54.342 54.000 -0.051 0.000 0.892 11 D CB -0.186 40.590 40.800 -0.041 0.000 0.900 11 D HN 0.517 nan 8.370 nan 0.000 0.531 12 G N 1.141 109.900 108.800 -0.067 0.000 2.440 12 G HA2 -0.256 3.704 3.960 0.001 0.000 0.218 12 G HA3 -0.256 3.704 3.960 0.001 0.000 0.218 12 G C 1.706 176.566 174.900 -0.068 0.000 1.154 12 G CA 1.024 46.085 45.100 -0.064 0.000 0.767 12 G HN 0.363 nan 8.290 nan 0.000 0.552 13 A N 1.158 123.946 122.820 -0.053 0.000 1.877 13 A HA 0.275 4.595 4.320 0.001 0.000 0.216 13 A C 2.834 180.385 177.584 -0.055 0.000 1.186 13 A CA 2.306 54.318 52.037 -0.042 0.000 0.620 13 A CB -0.833 18.145 19.000 -0.036 0.000 0.822 13 A HN 0.815 nan 8.150 nan 0.000 0.443 14 A N -0.166 122.604 122.820 -0.083 0.000 1.902 14 A HA -0.069 4.251 4.320 0.001 0.000 0.217 14 A C 2.117 179.587 177.584 -0.190 0.000 1.181 14 A CA 1.522 53.496 52.037 -0.104 0.000 0.623 14 A CB -0.596 18.355 19.000 -0.083 0.000 0.818 14 A HN 0.500 nan 8.150 nan 0.000 0.443 15 I N -1.363 119.026 120.570 -0.301 0.000 2.252 15 I HA -0.256 3.915 4.170 0.001 0.000 0.245 15 I C 2.584 178.300 176.117 -0.668 0.000 1.102 15 I CA 1.524 62.479 61.300 -0.574 0.000 1.385 15 I CB -0.525 36.926 38.000 -0.914 0.000 1.064 15 I HN 0.530 nan 8.210 nan 0.000 0.414 16 H N 0.967 119.648 119.070 -0.648 0.000 2.352 16 H HA -0.258 4.298 4.556 0.001 0.000 0.299 16 H C 2.135 177.259 175.328 -0.340 0.000 1.097 16 H CA 2.185 57.876 56.048 -0.596 0.000 1.311 16 H CB 0.167 29.794 29.762 -0.225 0.000 1.377 16 H HN 0.284 nan 8.280 nan 0.000 0.504 17 Q N 0.459 120.175 119.800 -0.141 0.000 2.297 17 Q HA -0.049 4.292 4.340 0.001 0.000 0.204 17 Q C 2.359 178.270 176.000 -0.149 0.000 0.962 17 Q CA 0.745 56.478 55.803 -0.116 0.000 0.879 17 Q CB -0.296 28.429 28.738 -0.021 0.000 0.947 17 Q HN 0.434 nan 8.270 nan 0.000 0.462 18 L N -0.904 120.208 121.223 -0.185 0.000 2.027 18 L HA -0.081 4.259 4.340 0.001 0.000 0.206 18 L C 1.881 178.658 176.870 -0.155 0.000 1.074 18 L CA 1.561 56.329 54.840 -0.119 0.000 0.745 18 L CB -0.722 41.264 42.059 -0.122 0.000 0.898 18 L HN 0.106 nan 8.230 nan 0.000 0.433 19 V N -0.876 118.855 119.914 -0.304 0.000 2.407 19 V HA -0.256 3.865 4.120 0.001 0.000 0.248 19 V C 2.792 178.754 176.094 -0.220 0.000 1.055 19 V CA 1.730 63.870 62.300 -0.268 0.000 1.049 19 V CB -0.756 30.813 31.823 -0.424 0.000 0.662 19 V HN 0.655 nan 8.190 nan 0.000 0.455 20 S N -0.099 115.428 115.700 -0.287 0.000 2.370 20 S HA -0.251 4.219 4.470 0.001 0.000 0.226 20 S C 1.767 176.302 174.600 -0.108 0.000 1.033 20 S CA 1.885 59.964 58.200 -0.201 0.000 1.011 20 S CB -0.293 62.781 63.200 -0.209 0.000 0.852 20 S HN 0.751 nan 8.310 nan 0.000 0.457 21 E N -0.687 119.463 120.200 -0.083 0.000 2.494 21 E HA 0.082 4.432 4.350 0.001 0.000 0.193 21 E C -0.182 176.357 176.600 -0.102 0.000 1.074 21 E CA -0.095 56.278 56.400 -0.046 0.000 0.867 21 E CB 0.024 29.761 29.700 0.061 0.000 0.924 21 E HN 0.390 nan 8.360 nan 0.000 0.502 22 C N 2.647 121.889 119.300 -0.096 0.000 2.987 22 C HA 0.270 4.730 4.460 0.001 0.000 0.262 22 C C -2.103 172.845 174.990 -0.070 0.000 1.531 22 C CA -1.644 57.313 59.018 -0.100 0.000 1.571 22 C CB -0.818 26.874 27.740 -0.079 0.000 2.381 22 C HN 0.235 nan 8.230 nan 0.000 0.519 23 P HA 0.143 nan 4.420 nan 0.000 0.268 23 P C -2.103 175.178 177.300 -0.032 0.000 1.208 23 P CA -0.195 62.882 63.100 -0.038 0.000 0.777 23 P CB 0.470 32.149 31.700 -0.033 0.000 0.875 24 P HA 0.236 nan 4.420 nan 0.000 0.259 24 P C 0.262 177.568 177.300 0.011 0.000 1.530 24 P CA -0.191 62.908 63.100 -0.001 0.000 1.022 24 P CB 0.233 31.936 31.700 0.006 0.000 1.514 25 L N 0.874 122.099 121.223 0.004 0.000 2.525 25 L HA 0.041 4.382 4.340 0.001 0.000 0.278 25 L C 0.620 177.511 176.870 0.035 0.000 1.218 25 L CA 0.273 55.126 54.840 0.021 0.000 0.878 25 L CB 0.028 42.090 42.059 0.005 0.000 1.127 25 L HN -0.028 nan 8.230 nan 0.000 0.492 26 D N 3.046 123.490 120.400 0.073 0.000 2.455 26 D HA 0.106 4.746 4.640 0.001 0.000 0.241 26 D C -0.127 176.234 176.300 0.101 0.000 1.138 26 D CA -0.078 53.980 54.000 0.096 0.000 0.877 26 D CB 1.444 42.332 40.800 0.147 0.000 1.187 26 D HN 0.108 nan 8.370 nan 0.000 0.451 27 L N 3.929 125.206 121.223 0.089 0.000 2.272 27 L HA 0.194 4.534 4.340 0.001 0.000 0.284 27 L C 0.030 177.017 176.870 0.196 0.000 1.045 27 L CA -0.502 54.390 54.840 0.086 0.000 0.842 27 L CB 0.054 42.107 42.059 -0.010 0.000 1.224 27 L HN 0.157 nan 8.230 nan 0.000 0.430 28 N N 1.555 120.430 118.700 0.292 0.000 2.327 28 N HA 0.235 4.975 4.740 0.001 0.000 0.257 28 N C -0.068 175.637 175.510 0.325 0.000 1.281 28 N CA -0.001 53.175 53.050 0.209 0.000 0.942 28 N CB 0.741 39.203 38.487 -0.042 0.000 1.199 28 N HN 0.716 nan 8.380 nan 0.000 0.532 29 S N -0.085 115.737 115.700 0.203 0.000 2.584 29 S HA 0.015 4.485 4.470 0.001 0.000 0.270 29 S C 1.422 176.171 174.600 0.250 0.000 1.346 29 S CA -0.645 57.683 58.200 0.214 0.000 1.018 29 S CB 0.607 63.903 63.200 0.159 0.000 0.899 29 S HN 0.520 nan 8.310 nan 0.000 0.542 30 L N 1.626 122.893 121.223 0.073 0.000 2.042 30 L HA -0.067 4.274 4.340 0.001 0.000 0.210 30 L C 2.132 179.080 176.870 0.129 0.000 1.076 30 L CA 1.859 56.681 54.840 -0.029 0.000 0.749 30 L CB -1.315 40.585 42.059 -0.264 0.000 0.893 30 L HN 0.895 nan 8.230 nan 0.000 0.432 31 Y N 0.028 120.324 120.300 -0.007 0.000 2.207 31 Y HA -0.307 4.243 4.550 0.001 0.000 0.287 31 Y C 2.406 178.301 175.900 -0.010 0.000 1.156 31 Y CA 1.933 60.030 58.100 -0.006 0.000 1.182 31 Y CB -0.316 38.142 38.460 -0.004 0.000 0.979 31 Y HN 0.330 nan 8.280 nan 0.000 0.521 32 A N -0.191 122.614 122.820 -0.024 0.000 1.892 32 A HA -0.263 4.057 4.320 0.001 0.000 0.218 32 A C 1.897 179.292 177.584 -0.315 0.000 1.188 32 A CA 2.111 54.031 52.037 -0.196 0.000 0.631 32 A CB -1.466 17.382 19.000 -0.254 0.000 0.822 32 A HN 0.662 nan 8.150 nan 0.000 0.447 33 Y N -0.062 120.213 120.300 -0.041 0.000 2.242 33 Y HA -0.064 4.486 4.550 0.001 0.000 0.291 33 Y C 2.196 178.021 175.900 -0.124 0.000 1.137 33 Y CA 1.104 59.144 58.100 -0.099 0.000 1.181 33 Y CB -0.593 37.779 38.460 -0.147 0.000 0.989 33 Y HN 0.175 nan 8.280 nan 0.000 0.527 34 L N -0.716 120.482 121.223 -0.041 0.000 2.042 34 L HA -0.248 4.092 4.340 0.001 0.000 0.210 34 L C 2.225 178.944 176.870 -0.252 0.000 1.076 34 L CA 1.217 55.977 54.840 -0.133 0.000 0.749 34 L CB -0.685 41.296 42.059 -0.130 0.000 0.893 34 L HN 0.277 nan 8.230 nan 0.000 0.432 35 L N -0.684 120.312 121.223 -0.379 0.000 2.093 35 L HA -0.222 4.118 4.340 0.001 0.000 0.208 35 L C 2.533 179.335 176.870 -0.114 0.000 1.085 35 L CA 1.079 55.680 54.840 -0.397 0.000 0.755 35 L CB -0.420 41.441 42.059 -0.329 0.000 0.904 35 L HN 0.275 nan 8.230 nan 0.000 0.435 36 L N -0.957 120.309 121.223 0.072 0.000 2.042 36 L HA -0.284 4.057 4.340 0.001 0.000 0.210 36 L C 2.734 179.713 176.870 0.180 0.000 1.076 36 L CA 1.309 56.312 54.840 0.271 0.000 0.749 36 L CB -0.641 41.620 42.059 0.337 0.000 0.893 36 L HN 0.400 nan 8.230 nan 0.000 0.432 37 C N -0.644 118.699 119.300 0.071 0.000 2.440 37 C HA -0.136 4.324 4.460 0.001 0.000 0.278 37 C C 2.773 177.733 174.990 -0.050 0.000 1.295 37 C CA 0.785 59.821 59.018 0.031 0.000 1.738 37 C CB -0.554 27.181 27.740 -0.008 0.000 1.987 37 C HN 0.508 nan 8.230 nan 0.000 0.492 38 E N 0.000 120.102 120.200 -0.163 0.000 2.107 38 E HA -0.114 4.236 4.350 0.001 0.000 0.191 38 E C 1.619 178.122 176.600 -0.163 0.000 0.982 38 E CA 1.565 57.818 56.400 -0.244 0.000 0.809 38 E CB -0.209 29.189 29.700 -0.504 0.000 0.756 38 E HN 0.802 nan 8.360 nan 0.000 0.459 39 H N -2.916 116.061 119.070 -0.155 0.000 2.788 39 H HA 0.245 4.802 4.556 0.001 0.000 0.262 39 H C 0.568 175.611 175.328 -0.475 0.000 0.968 39 H CA 0.281 56.127 56.048 -0.336 0.000 1.218 39 H CB 0.629 30.111 29.762 -0.465 0.000 1.443 39 H HN 0.120 nan 8.280 nan 0.000 0.478 40 H N -0.326 118.816 119.070 0.120 0.000 2.567 40 H HA 0.361 4.917 4.556 0.001 0.000 0.267 40 H C 1.479 176.858 175.328 0.085 0.000 1.148 40 H CA 0.507 56.630 56.048 0.126 0.000 1.031 40 H CB 0.685 30.569 29.762 0.204 0.000 1.691 40 H HN 0.343 nan 8.280 nan 0.000 0.588 41 A N 0.658 123.506 122.820 0.046 0.000 1.940 41 A HA -0.218 4.102 4.320 0.001 0.000 0.219 41 A C 1.742 179.378 177.584 0.087 0.000 1.176 41 A CA 1.336 53.394 52.037 0.034 0.000 0.631 41 A CB -0.459 18.493 19.000 -0.080 0.000 0.814 41 A HN 0.379 nan 8.150 nan 0.000 0.446 42 H N 0.090 119.240 119.070 0.134 0.000 2.489 42 H HA -0.055 4.501 4.556 0.001 0.000 0.293 42 H C 1.831 177.224 175.328 0.109 0.000 1.066 42 H CA 1.748 57.859 56.048 0.105 0.000 1.305 42 H CB -0.511 29.303 29.762 0.086 0.000 1.386 42 H HN 0.679 nan 8.280 nan 0.000 0.551 43 T N -3.346 111.358 114.554 0.249 0.000 3.129 43 T HA 0.296 4.646 4.350 0.001 0.000 0.267 43 T C 0.673 175.450 174.700 0.129 0.000 1.018 43 T CA -0.328 61.883 62.100 0.186 0.000 0.903 43 T CB -0.520 68.480 68.868 0.220 0.000 1.067 43 T HN 0.049 nan 8.240 nan 0.000 0.549 44 C N 0.568 119.948 119.300 0.133 0.000 2.771 44 C HA 0.938 5.398 4.460 0.001 0.000 0.333 44 C C -0.262 174.762 174.990 0.056 0.000 1.267 44 C CA -0.714 58.335 59.018 0.052 0.000 1.721 44 C CB 1.859 29.694 27.740 0.159 0.000 2.222 44 C HN 0.412 nan 8.230 nan 0.000 0.485 45 V N 1.831 121.728 119.914 -0.029 0.000 3.012 45 V HA 0.811 4.931 4.120 0.001 0.000 0.307 45 V C -1.041 175.083 176.094 0.050 0.000 1.166 45 V CA -0.337 61.965 62.300 0.003 0.000 0.974 45 V CB 2.322 34.117 31.823 -0.047 0.000 1.040 45 V HN 0.950 nan 8.190 nan 0.000 0.428 46 V N 3.195 123.136 119.914 0.045 0.000 2.815 46 V HA 1.035 5.155 4.120 0.001 0.000 0.314 46 V C -0.032 176.024 176.094 -0.063 0.000 1.064 46 V CA -0.303 62.035 62.300 0.064 0.000 0.952 46 V CB 1.698 33.582 31.823 0.100 0.000 1.020 46 V HN 1.647 nan 8.190 nan 0.000 0.439 47 A N 2.546 125.329 122.820 -0.062 0.000 2.258 47 A HA 0.698 5.018 4.320 0.001 0.000 0.316 47 A C -0.215 177.412 177.584 0.072 0.000 1.279 47 A CA -0.473 51.519 52.037 -0.076 0.000 0.876 47 A CB 0.516 19.352 19.000 -0.274 0.000 1.170 47 A HN 0.994 nan 8.150 nan 0.000 0.520 48 E N 2.392 122.697 120.200 0.176 0.000 2.151 48 E HA 0.454 4.804 4.350 0.001 0.000 0.275 48 E C 0.300 177.054 176.600 0.258 0.000 0.936 48 E CA -0.392 56.127 56.400 0.198 0.000 0.777 48 E CB 1.119 30.910 29.700 0.151 0.000 1.108 48 E HN 0.770 nan 8.360 nan 0.000 0.401 49 S N 3.335 119.148 115.700 0.188 0.000 2.624 49 S HA 0.219 4.689 4.470 0.001 0.000 0.263 49 S C -1.743 172.812 174.600 -0.075 0.000 1.287 49 S CA -1.009 57.150 58.200 -0.068 0.000 0.990 49 S CB 0.951 64.120 63.200 -0.052 0.000 0.950 49 S HN 0.401 nan 8.310 nan 0.000 0.561 50 P HA 0.020 nan 4.420 nan 0.000 0.216 50 P C 1.389 178.652 177.300 -0.063 0.000 1.150 50 P CA 1.605 64.647 63.100 -0.096 0.000 0.843 50 P CB -0.473 31.159 31.700 -0.113 0.000 0.787 51 G N -1.852 106.913 108.800 -0.058 0.000 2.848 51 G HA2 0.239 4.200 3.960 0.001 0.000 0.208 51 G HA3 0.239 4.200 3.960 0.001 0.000 0.208 51 G C 1.052 175.938 174.900 -0.024 0.000 1.152 51 G CA 0.420 45.497 45.100 -0.039 0.000 0.789 51 G HN 0.448 nan 8.290 nan 0.000 0.531 52 G N -0.560 108.232 108.800 -0.013 0.000 2.141 52 G HA2 -0.254 3.707 3.960 0.001 0.000 0.242 52 G HA3 -0.254 3.707 3.960 0.001 0.000 0.242 52 G C 0.449 175.353 174.900 0.007 0.000 0.982 52 G CA -0.142 44.959 45.100 0.002 0.000 0.662 52 G HN 0.589 nan 8.290 nan 0.000 0.527 53 R N -0.332 120.174 120.500 0.011 0.000 2.390 53 R HA 0.537 4.877 4.340 0.001 0.000 0.291 53 R C 0.347 176.671 176.300 0.039 0.000 1.070 53 R CA -0.461 55.642 56.100 0.004 0.000 1.014 53 R CB 0.730 31.023 30.300 -0.012 0.000 1.007 53 R HN 0.271 nan 8.270 nan 0.000 0.466 54 I N 3.238 123.810 120.570 0.003 0.000 2.291 54 I HA 0.023 4.194 4.170 0.001 0.000 0.292 54 I C 0.191 176.299 176.117 -0.014 0.000 1.064 54 I CA 0.194 61.497 61.300 0.005 0.000 1.269 54 I CB 1.034 39.018 38.000 -0.027 0.000 1.418 54 I HN 0.532 nan 8.210 nan 0.000 0.485 55 D N 4.620 125.016 120.400 -0.007 0.000 2.398 55 D HA 0.218 4.858 4.640 0.001 0.000 0.210 55 D C 0.648 176.885 176.300 -0.106 0.000 1.094 55 D CA 0.316 54.290 54.000 -0.044 0.000 0.839 55 D CB 1.218 42.011 40.800 -0.011 0.000 0.963 55 D HN 0.606 nan 8.370 nan 0.000 0.506 56 G N 0.219 108.948 108.800 -0.119 0.000 2.667 56 G HA2 0.518 4.479 3.960 0.001 0.000 0.298 56 G HA3 0.518 4.479 3.960 0.001 0.000 0.298 56 G C -1.908 173.019 174.900 0.045 0.000 1.377 56 G CA -0.599 44.442 45.100 -0.098 0.000 0.964 56 G HN -0.045 nan 8.290 nan 0.000 0.493 57 F N 1.462 121.336 119.950 -0.126 0.000 2.635 57 F HA 0.662 5.189 4.527 0.001 0.000 0.314 57 F C -1.600 174.151 175.800 -0.081 0.000 1.119 57 F CA -0.925 57.015 58.000 -0.100 0.000 1.000 57 F CB 2.066 41.001 39.000 -0.108 0.000 1.278 57 F HN 0.476 nan 8.300 nan 0.000 0.446 58 V N 4.354 123.780 119.914 -0.814 0.000 2.588 58 V HA 0.584 4.704 4.120 0.001 0.000 0.304 58 V C -0.721 174.656 176.094 -1.195 0.000 1.042 58 V CA -0.682 61.135 62.300 -0.806 0.000 0.877 58 V CB 1.965 33.562 31.823 -0.378 0.000 0.996 58 V HN 0.881 nan 8.190 nan 0.000 0.425 59 S N 3.236 118.381 115.700 -0.925 0.000 2.489 59 S HA 0.954 5.425 4.470 0.001 0.000 0.291 59 S C -0.300 174.286 174.600 -0.023 0.000 1.151 59 S CA -0.188 57.797 58.200 -0.358 0.000 1.082 59 S CB 1.934 65.105 63.200 -0.049 0.000 1.019 59 S HN 1.562 nan 8.310 nan 0.000 0.492 60 A N 1.648 124.527 122.820 0.099 0.000 2.601 60 A HA 0.840 5.160 4.320 0.001 0.000 0.291 60 A C -1.660 176.043 177.584 0.197 0.000 1.075 60 A CA -1.087 50.992 52.037 0.069 0.000 0.671 60 A CB 0.939 19.924 19.000 -0.025 0.000 1.277 60 A HN 1.732 nan 8.150 nan 0.000 0.417 61 Y N -1.462 118.909 120.300 0.118 0.000 2.604 61 Y HA 0.684 5.235 4.550 0.001 0.000 0.331 61 Y C -1.161 174.823 175.900 0.141 0.000 1.158 61 Y CA -1.366 56.788 58.100 0.091 0.000 1.056 61 Y CB 0.672 39.077 38.460 -0.091 0.000 1.330 61 Y HN 0.598 nan 8.280 nan 0.000 0.457 62 L N 3.472 124.878 121.223 0.304 0.000 2.426 62 L HA 0.275 4.615 4.340 0.001 0.000 0.271 62 L C -0.027 177.017 176.870 0.290 0.000 1.169 62 L CA -0.584 54.392 54.840 0.227 0.000 0.836 62 L CB 0.592 42.768 42.059 0.195 0.000 1.112 62 L HN 0.597 nan 8.230 nan 0.000 0.465 63 L N 4.900 126.246 121.223 0.204 0.000 2.418 63 L HA 0.083 4.424 4.340 0.001 0.000 0.274 63 L C -1.262 175.698 176.870 0.150 0.000 1.135 63 L CA -1.493 53.460 54.840 0.189 0.000 0.870 63 L CB 0.622 42.751 42.059 0.117 0.000 1.154 63 L HN 0.429 nan 8.230 nan 0.000 0.462 64 P HA -0.172 nan 4.420 nan 0.000 0.216 64 P C 1.421 178.757 177.300 0.060 0.000 1.150 64 P CA 1.348 64.499 63.100 0.086 0.000 0.843 64 P CB 0.086 31.819 31.700 0.055 0.000 0.787 65 T N -4.641 109.942 114.554 0.050 0.000 3.081 65 T HA 0.132 4.483 4.350 0.001 0.000 0.255 65 T C 0.897 175.622 174.700 0.042 0.000 1.113 65 T CA 0.101 62.221 62.100 0.034 0.000 1.082 65 T CB -0.193 68.685 68.868 0.017 0.000 0.939 65 T HN 0.032 nan 8.240 nan 0.000 0.506 66 R N 1.280 121.818 120.500 0.062 0.000 2.687 66 R HA 0.260 4.600 4.340 0.001 0.000 0.264 66 R C -2.569 173.790 176.300 0.098 0.000 1.715 66 R CA -1.465 54.678 56.100 0.073 0.000 1.633 66 R CB 1.369 31.711 30.300 0.070 0.000 1.353 66 R HN 0.136 nan 8.270 nan 0.000 0.653 67 P HA -0.152 nan 4.420 nan 0.000 0.228 67 P C 0.421 177.798 177.300 0.128 0.000 1.151 67 P CA 1.082 64.246 63.100 0.107 0.000 0.770 67 P CB 0.197 31.946 31.700 0.082 0.000 0.786 68 D N -0.829 119.654 120.400 0.138 0.000 2.349 68 D HA -0.005 4.636 4.640 0.001 0.000 0.224 68 D C 0.086 176.516 176.300 0.217 0.000 1.029 68 D CA 0.087 54.193 54.000 0.177 0.000 0.879 68 D CB -0.105 40.807 40.800 0.187 0.000 0.906 68 D HN 0.007 nan 8.370 nan 0.000 0.528 69 V N 1.682 121.713 119.914 0.194 0.000 2.384 69 V HA 0.234 4.355 4.120 0.001 0.000 0.287 69 V C -0.268 175.922 176.094 0.159 0.000 1.020 69 V CA -1.080 61.344 62.300 0.206 0.000 0.850 69 V CB 1.651 33.584 31.823 0.185 0.000 0.987 69 V HN 0.085 nan 8.190 nan 0.000 0.436 70 L N 5.924 127.228 121.223 0.135 0.000 2.265 70 L HA 0.539 4.880 4.340 0.001 0.000 0.288 70 L C -0.742 176.145 176.870 0.029 0.000 1.058 70 L CA 0.136 55.019 54.840 0.071 0.000 0.809 70 L CB 0.648 42.729 42.059 0.036 0.000 1.179 70 L HN 0.551 nan 8.230 nan 0.000 0.429 71 F N 5.661 125.475 119.950 -0.227 0.000 2.411 71 F HA 0.513 5.041 4.527 0.000 0.000 0.355 71 F C -0.415 175.189 175.800 -0.327 0.000 1.117 71 F CA -0.389 57.407 58.000 -0.340 0.000 1.139 71 F CB 1.082 39.734 39.000 -0.581 0.000 1.120 71 F HN 0.216 nan 8.300 nan 0.000 0.493 72 V N 8.256 127.691 119.914 -0.798 0.000 2.364 72 V HA 0.011 4.131 4.120 0.001 0.000 0.272 72 V C 0.130 175.982 176.094 -0.403 0.000 1.036 72 V CA -0.436 61.635 62.300 -0.383 0.000 0.880 72 V CB 1.000 32.764 31.823 -0.098 0.000 0.991 72 V HN 1.000 nan 8.190 nan 0.000 0.460 73 W N 4.240 125.419 121.300 -0.202 0.000 2.619 73 W HA 0.181 4.841 4.660 0.000 0.000 0.309 73 W C 0.650 177.178 176.519 0.015 0.000 1.126 73 W CA 0.649 58.014 57.345 0.034 0.000 1.472 73 W CB 0.188 29.795 29.460 0.246 0.000 1.164 73 W HN 0.452 nan 8.180 nan 0.000 0.503 74 Q N 0.353 120.194 119.800 0.068 0.000 2.375 74 Q HA 0.461 4.801 4.340 0.001 0.000 0.271 74 Q C -1.462 174.496 176.000 -0.070 0.000 1.074 74 Q CA -0.709 55.075 55.803 -0.031 0.000 0.808 74 Q CB 3.250 31.914 28.738 -0.123 0.000 1.327 74 Q HN -0.283 nan 8.270 nan 0.000 0.441 75 V N 1.319 121.221 119.914 -0.020 0.000 2.407 75 V HA 0.697 4.818 4.120 0.001 0.000 0.291 75 V C -0.769 175.310 176.094 -0.025 0.000 1.018 75 V CA -0.623 61.642 62.300 -0.060 0.000 0.842 75 V CB 1.388 33.184 31.823 -0.044 0.000 0.996 75 V HN 0.814 nan 8.190 nan 0.000 0.426 76 A N 4.863 127.677 122.820 -0.010 0.000 2.318 76 A HA 0.894 5.214 4.320 0.001 0.000 0.317 76 A C -0.952 176.623 177.584 -0.016 0.000 1.159 76 A CA -0.550 51.491 52.037 0.008 0.000 0.799 76 A CB 1.635 20.668 19.000 0.055 0.000 1.194 76 A HN 0.673 nan 8.150 nan 0.000 0.479 77 V N 4.070 123.964 119.914 -0.034 0.000 2.482 77 V HA 0.246 4.366 4.120 0.001 0.000 0.295 77 V C 0.048 176.133 176.094 -0.016 0.000 1.026 77 V CA -0.679 61.595 62.300 -0.043 0.000 0.856 77 V CB 1.419 33.204 31.823 -0.064 0.000 1.001 77 V HN 1.004 nan 8.190 nan 0.000 0.424 78 H N 3.117 122.149 119.070 -0.064 0.000 2.871 78 H HA 0.023 4.579 4.556 0.001 0.000 0.355 78 H C 1.576 176.892 175.328 -0.019 0.000 1.092 78 H CA 0.919 56.945 56.048 -0.037 0.000 1.420 78 H CB 1.644 31.393 29.762 -0.021 0.000 1.400 78 H HN 0.852 nan 8.280 nan 0.000 0.604 79 S N 4.718 120.191 115.700 -0.378 0.000 2.387 79 S HA -0.263 4.208 4.470 0.001 0.000 0.230 79 S C 1.908 176.554 174.600 0.076 0.000 1.035 79 S CA 1.426 59.542 58.200 -0.141 0.000 1.014 79 S CB -0.301 62.774 63.200 -0.209 0.000 0.836 79 S HN 0.843 nan 8.310 nan 0.000 0.466 80 R N 1.487 122.200 120.500 0.355 0.000 2.285 80 R HA 0.242 4.582 4.340 0.001 0.000 0.213 80 R C 1.862 178.306 176.300 0.239 0.000 1.068 80 R CA 1.026 57.293 56.100 0.278 0.000 1.004 80 R CB -0.497 29.966 30.300 0.271 0.000 0.873 80 R HN 0.486 nan 8.270 nan 0.000 0.467 81 A N 1.077 124.039 122.820 0.236 0.000 2.308 81 A HA 0.216 4.536 4.320 0.001 0.000 0.217 81 A C 0.408 178.082 177.584 0.150 0.000 1.216 81 A CA -0.476 51.708 52.037 0.245 0.000 0.864 81 A CB 0.031 19.039 19.000 0.013 0.000 0.902 81 A HN 0.172 nan 8.150 nan 0.000 0.499 82 R N -0.935 119.596 120.500 0.052 0.000 2.594 82 R HA 0.405 4.745 4.340 0.001 0.000 0.272 82 R C 1.144 177.399 176.300 -0.076 0.000 1.074 82 R CA 0.935 57.029 56.100 -0.010 0.000 1.105 82 R CB 0.280 30.566 30.300 -0.024 0.000 1.008 82 R HN 0.599 nan 8.270 nan 0.000 0.472 83 G N 1.101 109.858 108.800 -0.072 0.000 2.136 83 G HA2 -0.284 3.676 3.960 0.001 0.000 0.242 83 G HA3 -0.284 3.676 3.960 0.001 0.000 0.242 83 G C 0.102 174.914 174.900 -0.147 0.000 0.989 83 G CA 0.246 45.277 45.100 -0.115 0.000 0.682 83 G HN 0.855 nan 8.290 nan 0.000 0.522 84 H N -0.689 118.391 119.070 0.016 0.000 2.923 84 H HA 0.325 4.881 4.556 0.001 0.000 0.268 84 H C 1.452 176.780 175.328 -0.000 0.000 1.148 84 H CA -0.303 55.763 56.048 0.029 0.000 1.146 84 H CB 0.410 30.218 29.762 0.076 0.000 1.607 84 H HN 0.360 nan 8.280 nan 0.000 0.566 85 R N 0.441 120.987 120.500 0.077 0.000 3.405 85 R HA -0.200 4.140 4.340 0.001 0.000 0.258 85 R C 0.826 177.121 176.300 -0.007 0.000 1.030 85 R CA 0.219 56.328 56.100 0.016 0.000 0.691 85 R CB -1.442 28.862 30.300 0.007 0.000 1.093 85 R HN 0.286 nan 8.270 nan 0.000 0.448 86 L N -0.253 120.966 121.223 -0.007 0.000 2.093 86 L HA 0.002 4.342 4.340 0.001 0.000 0.208 86 L C 2.340 179.139 176.870 -0.119 0.000 1.085 86 L CA 2.419 57.214 54.840 -0.075 0.000 0.755 86 L CB -0.587 41.389 42.059 -0.138 0.000 0.904 86 L HN 0.358 nan 8.230 nan 0.000 0.435 87 G N -0.784 107.943 108.800 -0.122 0.000 2.459 87 G HA2 -0.358 3.602 3.960 0.001 0.000 0.217 87 G HA3 -0.358 3.602 3.960 0.001 0.000 0.217 87 G C 1.806 176.580 174.900 -0.210 0.000 1.183 87 G CA 0.917 45.913 45.100 -0.173 0.000 0.776 87 G HN 0.363 nan 8.290 nan 0.000 0.552 88 R N 0.767 121.158 120.500 -0.182 0.000 2.096 88 R HA 0.028 4.368 4.340 0.001 0.000 0.240 88 R C 2.044 178.268 176.300 -0.126 0.000 1.139 88 R CA 0.920 56.920 56.100 -0.166 0.000 0.952 88 R CB -0.534 29.703 30.300 -0.105 0.000 0.854 88 R HN 0.422 nan 8.270 nan 0.000 0.436 92 G N -0.044 108.678 108.800 -0.131 0.000 2.446 92 G HA2 -0.348 3.612 3.960 0.001 0.000 0.217 92 G HA3 -0.348 3.612 3.960 0.001 0.000 0.217 92 G C 1.087 175.948 174.900 -0.065 0.000 1.168 92 G CA 1.787 46.822 45.100 -0.108 0.000 0.771 92 G HN 0.497 nan 8.290 nan 0.000 0.551 93 H N 0.594 119.602 119.070 -0.103 0.000 2.319 93 H HA -0.052 4.504 4.556 0.001 0.000 0.297 93 H C 2.540 177.824 175.328 -0.072 0.000 1.097 93 H CA 1.979 57.979 56.048 -0.080 0.000 1.285 93 H CB -0.173 29.539 29.762 -0.084 0.000 1.368 93 H HN 0.375 nan 8.280 nan 0.000 0.495 94 I N -0.578 119.991 120.570 -0.001 0.000 2.179 94 I HA -0.229 3.942 4.170 0.001 0.000 0.242 94 I C 2.242 178.305 176.117 -0.089 0.000 1.088 94 I CA 0.870 62.149 61.300 -0.035 0.000 1.357 94 I CB -0.244 37.745 38.000 -0.020 0.000 1.051 94 I HN 0.274 nan 8.210 nan 0.000 0.409 95 L N 0.843 121.997 121.223 -0.115 0.000 2.187 95 L HA -0.214 4.126 4.340 0.001 0.000 0.213 95 L C 2.030 178.886 176.870 -0.024 0.000 1.100 95 L CA 1.903 56.678 54.840 -0.108 0.000 0.765 95 L CB -0.662 41.242 42.059 -0.259 0.000 0.904 95 L HN 0.253 nan 8.230 nan 0.000 0.437 96 E N -1.166 118.981 120.200 -0.089 0.000 2.479 96 E HA 0.035 4.385 4.350 0.001 0.000 0.193 96 E C 0.406 176.935 176.600 -0.117 0.000 1.049 96 E CA -0.233 56.125 56.400 -0.070 0.000 0.870 96 E CB 0.230 29.868 29.700 -0.102 0.000 0.944 96 E HN 0.422 nan 8.360 nan 0.000 0.492 97 R N 1.047 121.460 120.500 -0.145 0.000 2.582 97 R HA 0.009 4.349 4.340 0.001 0.000 0.271 97 R C 1.450 177.666 176.300 -0.141 0.000 1.078 97 R CA -0.081 55.931 56.100 -0.145 0.000 1.127 97 R CB 0.552 30.781 30.300 -0.118 0.000 1.038 97 R HN 0.087 nan 8.270 nan 0.000 0.500 98 Q N 1.015 120.732 119.800 -0.139 0.000 2.226 98 Q HA -0.198 4.142 4.340 0.001 0.000 0.204 98 Q C 0.713 176.616 176.000 -0.162 0.000 0.975 98 Q CA 1.863 57.571 55.803 -0.158 0.000 0.866 98 Q CB -0.026 28.634 28.738 -0.130 0.000 0.915 98 Q HN 0.598 nan 8.270 nan 0.000 0.440 99 E N -0.183 119.941 120.200 -0.127 0.000 2.204 99 E HA -0.072 4.279 4.350 0.001 0.000 0.195 99 E C 0.802 177.365 176.600 -0.061 0.000 0.990 99 E CA 1.237 57.591 56.400 -0.077 0.000 0.821 99 E CB -0.091 29.592 29.700 -0.029 0.000 0.750 99 E HN 0.466 nan 8.360 nan 0.000 0.477 100 C N 0.990 120.225 119.300 -0.107 0.000 2.780 100 C HA 0.192 4.652 4.460 0.001 0.000 0.287 100 C C 1.968 176.762 174.990 -0.327 0.000 1.288 100 C CA -0.562 58.388 59.018 -0.113 0.000 1.713 100 C CB -1.069 26.638 27.740 -0.054 0.000 1.955 100 C HN 0.441 nan 8.230 nan 0.000 0.613 101 R N 0.507 120.735 120.500 -0.453 0.000 2.193 101 R HA -0.114 4.226 4.340 0.001 0.000 0.229 101 R C 0.741 176.546 176.300 -0.824 0.000 1.110 101 R CA 1.646 57.270 56.100 -0.794 0.000 0.988 101 R CB -0.611 29.321 30.300 -0.613 0.000 0.871 101 R HN 0.620 nan 8.270 nan 0.000 0.458 102 H N -0.239 118.688 119.070 -0.238 0.000 2.594 102 H HA 0.274 4.830 4.556 0.001 0.000 0.279 102 H C -0.381 174.961 175.328 0.024 0.000 1.042 102 H CA -0.546 55.456 56.048 -0.076 0.000 1.177 102 H CB 1.002 30.750 29.762 -0.024 0.000 1.524 102 H HN -0.106 nan 8.280 nan 0.000 0.537 103 V N 1.882 121.864 119.914 0.114 0.000 2.485 103 V HA -0.025 4.096 4.120 0.001 0.000 0.287 103 V C 1.302 177.575 176.094 0.298 0.000 1.022 103 V CA 0.673 63.097 62.300 0.206 0.000 1.067 103 V CB 1.172 33.089 31.823 0.156 0.000 0.967 103 V HN 0.480 nan 8.190 nan 0.000 0.479 104 R N 2.581 123.190 120.500 0.182 0.000 2.279 104 R HA 0.207 4.547 4.340 0.001 0.000 0.195 104 R C 0.232 176.407 176.300 -0.207 0.000 0.905 104 R CA 0.120 56.204 56.100 -0.027 0.000 1.044 104 R CB 0.428 30.617 30.300 -0.185 0.000 1.056 104 R HN 0.841 nan 8.270 nan 0.000 0.535 105 H N -0.552 118.703 119.070 0.308 0.000 2.961 105 H HA 0.282 4.839 4.556 0.001 0.000 0.371 105 H C -1.409 174.091 175.328 0.287 0.000 1.190 105 H CA -0.878 55.363 56.048 0.322 0.000 1.138 105 H CB 1.942 31.811 29.762 0.180 0.000 1.816 105 H HN -0.105 nan 8.280 nan 0.000 0.551 106 L N 1.601 123.093 121.223 0.450 0.000 2.325 106 L HA 0.322 4.663 4.340 0.001 0.000 0.278 106 L C 0.209 177.164 176.870 0.140 0.000 1.023 106 L CA -0.086 54.897 54.840 0.237 0.000 0.811 106 L CB 1.545 43.739 42.059 0.226 0.000 1.249 106 L HN 0.573 nan 8.230 nan 0.000 0.431 107 E N 0.721 120.925 120.200 0.007 0.000 2.288 107 E HA 0.751 5.102 4.350 0.001 0.000 0.268 107 E C -1.131 175.132 176.600 -0.561 0.000 0.885 107 E CA -0.586 55.764 56.400 -0.082 0.000 0.767 107 E CB 2.614 32.430 29.700 0.193 0.000 1.220 107 E HN 0.538 nan 8.360 nan 0.000 0.427 108 T N 0.197 114.398 114.554 -0.589 0.000 2.718 108 T HA 0.393 4.744 4.350 0.001 0.000 0.306 108 T C -1.555 172.851 174.700 -0.490 0.000 1.485 108 T CA -0.540 61.032 62.100 -0.881 0.000 0.997 108 T CB 1.578 69.864 68.868 -0.970 0.000 1.504 108 T HN 0.569 nan 8.240 nan 0.000 0.497 109 T N -0.418 113.902 114.554 -0.390 0.000 2.908 109 T HA 0.861 5.212 4.350 0.001 0.000 0.290 109 T C -0.054 174.510 174.700 -0.227 0.000 1.034 109 T CA -0.347 61.576 62.100 -0.295 0.000 1.010 109 T CB 1.211 69.863 68.868 -0.361 0.000 1.068 109 T HN 1.061 nan 8.240 nan 0.000 0.481 116 A N 1.727 124.562 122.820 0.025 0.000 1.969 116 A HA -0.107 4.213 4.320 0.001 0.000 0.218 116 A C 2.028 179.636 177.584 0.039 0.000 1.169 116 A CA 2.142 54.193 52.037 0.023 0.000 0.635 116 A CB -0.487 18.519 19.000 0.009 0.000 0.810 116 A HN 0.429 nan 8.150 nan 0.000 0.445 117 S N -0.677 115.060 115.700 0.063 0.000 2.603 117 S HA -0.073 4.398 4.470 0.001 0.000 0.229 117 S C 1.713 176.440 174.600 0.211 0.000 0.972 117 S CA 0.727 58.990 58.200 0.105 0.000 0.935 117 S CB -0.536 62.748 63.200 0.141 0.000 0.769 117 S HN 0.578 nan 8.310 nan 0.000 0.536 118 R N 1.244 121.834 120.500 0.149 0.000 2.185 118 R HA -0.103 4.238 4.340 0.001 0.000 0.247 118 R C 2.543 178.929 176.300 0.144 0.000 1.159 118 R CA 1.455 57.641 56.100 0.143 0.000 0.988 118 R CB -0.259 30.078 30.300 0.062 0.000 0.871 118 R HN 0.536 nan 8.270 nan 0.000 0.458 119 R N -0.701 119.855 120.500 0.092 0.000 2.115 119 R HA -0.058 4.282 4.340 0.001 0.000 0.226 119 R C 1.652 177.969 176.300 0.027 0.000 1.100 119 R CA 1.647 57.778 56.100 0.051 0.000 0.980 119 R CB -0.000 30.313 30.300 0.023 0.000 0.875 119 R HN 0.166 nan 8.270 nan 0.000 0.445 120 T N 0.460 115.015 114.554 0.002 0.000 2.708 120 T HA -0.116 4.235 4.350 0.001 0.000 0.266 120 T C 1.363 175.946 174.700 -0.195 0.000 1.037 120 T CA 1.559 63.568 62.100 -0.151 0.000 1.146 120 T CB -0.284 68.403 68.868 -0.302 0.000 0.865 120 T HN 0.149 nan 8.240 nan 0.000 0.435 121 F N 1.526 121.467 119.950 -0.015 0.000 2.146 121 F HA 0.100 4.627 4.527 0.001 0.000 0.298 121 F C 2.671 178.483 175.800 0.019 0.000 1.096 121 F CA 0.787 58.789 58.000 0.003 0.000 1.275 121 F CB -0.698 38.297 39.000 -0.009 0.000 1.008 121 F HN 0.118 nan 8.300 nan 0.000 0.480 122 A N 0.173 123.091 122.820 0.164 0.000 1.930 122 A HA 0.008 4.328 4.320 0.001 0.000 0.217 122 A C 2.528 180.138 177.584 0.043 0.000 1.175 122 A CA 1.577 53.667 52.037 0.089 0.000 0.627 122 A CB -1.547 17.492 19.000 0.065 0.000 0.815 122 A HN 0.393 nan 8.150 nan 0.000 0.443 123 G N 0.013 108.825 108.800 0.020 0.000 2.421 123 G HA2 -0.172 3.789 3.960 0.001 0.000 0.216 123 G HA3 -0.172 3.789 3.960 0.001 0.000 0.216 123 G C 1.493 176.390 174.900 -0.006 0.000 1.171 123 G CA 1.211 46.307 45.100 -0.006 0.000 0.775 123 G HN 0.454 nan 8.290 nan 0.000 0.543 124 L N 1.451 122.665 121.223 -0.015 0.000 2.012 124 L HA 0.033 4.374 4.340 0.001 0.000 0.210 124 L C 3.133 180.071 176.870 0.113 0.000 1.073 124 L CA 2.320 57.171 54.840 0.018 0.000 0.748 124 L CB -0.779 41.264 42.059 -0.027 0.000 0.891 124 L HN 0.259 nan 8.230 nan 0.000 0.431 125 A N -0.622 122.269 122.820 0.118 0.000 1.883 125 A HA -0.122 4.198 4.320 0.001 0.000 0.217 125 A C 2.377 179.933 177.584 -0.047 0.000 1.186 125 A CA 1.777 53.840 52.037 0.043 0.000 0.624 125 A CB -1.697 17.309 19.000 0.010 0.000 0.822 125 A HN 0.542 nan 8.150 nan 0.000 0.444 126 G N -0.415 108.365 108.800 -0.033 0.000 2.491 126 G HA2 -0.294 3.666 3.960 0.001 0.000 0.218 126 G HA3 -0.294 3.666 3.960 0.001 0.000 0.218 126 G C 1.394 176.269 174.900 -0.042 0.000 1.180 126 G CA 1.141 46.211 45.100 -0.050 0.000 0.774 126 G HN 0.674 nan 8.290 nan 0.000 0.562 127 E N -0.112 120.080 120.200 -0.013 0.000 2.118 127 E HA -0.120 4.231 4.350 0.001 0.000 0.195 127 E C 2.406 179.004 176.600 -0.003 0.000 0.992 127 E CA 0.851 57.248 56.400 -0.005 0.000 0.804 127 E CB -0.044 29.659 29.700 0.005 0.000 0.741 127 E HN 0.336 nan 8.360 nan 0.000 0.458 128 R N -1.415 119.090 120.500 0.010 0.000 2.472 128 R HA 0.165 4.505 4.340 0.001 0.000 0.279 128 R C 0.754 177.004 176.300 -0.083 0.000 0.953 128 R CA 0.465 56.577 56.100 0.020 0.000 1.088 128 R CB 1.321 31.739 30.300 0.196 0.000 1.197 128 R HN 0.206 nan 8.270 nan 0.000 0.536 129 G N 0.343 109.054 108.800 -0.147 0.000 2.143 129 G HA2 -0.300 3.661 3.960 0.001 0.000 0.249 129 G HA3 -0.300 3.661 3.960 0.001 0.000 0.249 129 G C 0.213 174.847 174.900 -0.443 0.000 0.981 129 G CA 0.135 45.097 45.100 -0.229 0.000 0.665 129 G HN 0.492 nan 8.290 nan 0.000 0.528 130 A N -0.066 122.451 122.820 -0.505 0.000 2.242 130 A HA 0.857 5.177 4.320 0.001 0.000 0.304 130 A C 0.168 177.336 177.584 -0.695 0.000 1.100 130 A CA -0.411 51.244 52.037 -0.637 0.000 0.860 130 A CB 0.670 19.107 19.000 -0.939 0.000 1.168 130 A HN 0.580 nan 8.150 nan 0.000 0.503 131 H N -1.141 117.836 119.070 -0.155 0.000 2.768 131 H HA 0.499 5.055 4.556 0.001 0.000 0.371 131 H C -1.465 173.844 175.328 -0.031 0.000 1.151 131 H CA -0.617 55.392 56.048 -0.066 0.000 1.165 131 H CB 1.650 31.382 29.762 -0.050 0.000 1.722 131 H HN 0.361 nan 8.280 nan 0.000 0.543 132 V N 2.489 122.463 119.914 0.099 0.000 2.398 132 V HA 0.271 4.392 4.120 0.001 0.000 0.286 132 V C 0.248 176.377 176.094 0.058 0.000 1.026 132 V CA -0.576 61.768 62.300 0.073 0.000 0.868 132 V CB 1.230 33.091 31.823 0.063 0.000 0.982 132 V HN 0.873 nan 8.190 nan 0.000 0.443 133 S N 3.414 119.139 115.700 0.041 0.000 2.566 133 S HA 0.756 5.226 4.470 0.001 0.000 0.298 133 S C -0.886 173.720 174.600 0.010 0.000 1.083 133 S CA -0.915 57.299 58.200 0.023 0.000 0.978 133 S CB 2.478 65.686 63.200 0.014 0.000 1.073 133 S HN 0.682 nan 8.310 nan 0.000 0.491 134 E N 0.944 121.150 120.200 0.009 0.000 2.248 134 E HA 0.408 4.758 4.350 0.001 0.000 0.267 134 E C -1.033 175.578 176.600 0.018 0.000 0.877 134 E CA -0.589 55.816 56.400 0.007 0.000 0.759 134 E CB 2.099 31.802 29.700 0.005 0.000 1.182 134 E HN 0.793 nan 8.360 nan 0.000 0.418 135 Q N 1.336 121.156 119.800 0.033 0.000 2.456 135 Q HA 0.610 4.950 4.340 0.001 0.000 0.284 135 Q C -2.861 173.181 176.000 0.070 0.000 1.061 135 Q CA -2.414 53.413 55.803 0.041 0.000 0.799 135 Q CB 1.750 30.511 28.738 0.037 0.000 1.445 135 Q HN 0.111 nan 8.270 nan 0.000 0.411 136 P HA 0.086 nan 4.420 nan 0.000 0.268 136 P C -1.526 175.857 177.300 0.138 0.000 1.204 136 P CA 0.082 63.233 63.100 0.086 0.000 0.768 136 P CB 0.188 31.915 31.700 0.045 0.000 0.842 154 L N 4.620 125.782 121.223 -0.103 0.000 2.292 154 L HA 0.654 4.995 4.340 0.001 0.000 0.284 154 L C -0.019 176.797 176.870 -0.090 0.000 1.065 154 L CA 0.194 54.961 54.840 -0.122 0.000 0.806 154 L CB 1.306 43.209 42.059 -0.259 0.000 1.175 154 L HN 0.719 nan 8.230 nan 0.000 0.431 155 R N 4.014 124.502 120.500 -0.019 0.000 2.480 155 R HA 0.729 5.070 4.340 0.001 0.000 0.306 155 R C -1.550 174.795 176.300 0.075 0.000 0.958 155 R CA -0.617 55.500 56.100 0.029 0.000 0.861 155 R CB 1.067 31.378 30.300 0.018 0.000 1.171 155 R HN 0.555 nan 8.270 nan 0.000 0.445 156 I N 3.307 123.970 120.570 0.155 0.000 2.465 156 I HA 0.727 4.897 4.170 0.001 0.000 0.291 156 I C 0.320 176.549 176.117 0.185 0.000 1.014 156 I CA -0.259 61.150 61.300 0.183 0.000 1.093 156 I CB 2.300 40.488 38.000 0.313 0.000 1.267 156 I HN 0.864 nan 8.210 nan 0.000 0.431 157 G N 5.774 114.532 108.800 -0.070 0.000 2.327 157 G HA2 0.322 4.282 3.960 0.001 0.000 0.291 157 G HA3 0.322 4.282 3.960 0.001 0.000 0.291 157 G C -3.412 171.415 174.900 -0.122 0.000 1.290 157 G CA -0.714 44.176 45.100 -0.349 0.000 0.857 157 G HN 0.341 nan 8.290 nan 0.000 0.520 158 P HA 0.623 nan 4.420 nan 0.000 0.276 158 P C -1.134 175.839 177.300 -0.546 0.000 1.252 158 P CA -0.285 62.603 63.100 -0.354 0.000 0.802 158 P CB 0.855 32.446 31.700 -0.182 0.000 1.035 159 F N -0.704 119.138 119.950 -0.181 0.000 2.492 159 F HA 0.439 4.966 4.527 0.001 0.000 0.327 159 F C 0.867 176.527 175.800 -0.233 0.000 1.079 159 F CA -0.158 57.722 58.000 -0.200 0.000 0.967 159 F CB 1.832 40.696 39.000 -0.227 0.000 1.169 159 F HN 0.063 nan 8.300 nan 0.000 0.472 160 T N 1.684 116.188 114.554 -0.084 0.000 2.856 160 T HA 0.408 4.758 4.350 0.001 0.000 0.283 160 T C -0.567 173.983 174.700 -0.249 0.000 1.008 160 T CA -0.731 61.315 62.100 -0.090 0.000 0.997 160 T CB 1.064 69.911 68.868 -0.035 0.000 0.992 160 T HN 0.438 nan 8.240 nan 0.000 0.454 161 H N 0.000 119.086 119.070 0.027 0.000 2.539 161 H HA 0.000 4.556 4.556 0.001 0.000 0.296 161 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 161 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 161 H HN 0.000 nan 8.280 nan 0.000 0.496