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 1e6c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTEPIFMVGA RGCGMTTVGR ELARALGYEF VDTDIFMQHT SGMTVADVVA DATA SEQUENCE AEGWPGFRRR ESEALQAVAT PNRVVATGGG MVLLEQNRQF MRAHGTVVYL DATA SEQUENCE FAPAEELALR LQASLQAHQR PTLTGRPIAE EMEAVLRERE ALYQDVAHYV DATA SEQUENCE VDATQPPAAI VCELMQTMRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 T N 0.300 114.909 114.554 0.092 0.000 4.092 2 T HA 0.134 4.484 4.350 0.001 0.000 0.304 2 T C -0.961 173.748 174.700 0.015 0.000 0.902 2 T CA -0.018 62.134 62.100 0.087 0.000 0.772 2 T CB 0.239 69.121 68.868 0.023 0.000 1.138 2 T HN 0.329 nan 8.240 nan 0.000 0.781 3 E N 3.533 123.756 120.200 0.038 0.000 2.437 3 E HA 0.195 4.545 4.350 0.001 0.000 0.263 3 E C -2.394 174.191 176.600 -0.024 0.000 1.030 3 E CA -1.243 55.160 56.400 0.004 0.000 0.934 3 E CB 0.436 30.157 29.700 0.034 0.000 0.943 3 E HN 0.329 nan 8.360 nan 0.000 0.444 4 P HA 0.034 nan 4.420 nan 0.000 0.272 4 P C -0.530 176.623 177.300 -0.245 0.000 1.223 4 P CA 0.385 63.327 63.100 -0.262 0.000 0.784 4 P CB 0.565 32.001 31.700 -0.441 0.000 0.923 5 I N 2.322 122.787 120.570 -0.176 0.000 2.330 5 I HA 0.251 4.421 4.170 0.001 0.000 0.289 5 I C 0.030 176.042 176.117 -0.174 0.000 1.001 5 I CA -0.703 60.566 61.300 -0.051 0.000 1.193 5 I CB 0.252 38.322 38.000 0.117 0.000 1.345 5 I HN 0.123 nan 8.210 nan 0.000 0.461 6 F N 6.384 126.434 119.950 0.168 0.000 2.411 6 F HA 0.439 4.966 4.527 0.000 0.000 0.350 6 F C 0.433 176.328 175.800 0.158 0.000 1.114 6 F CA -0.441 57.646 58.000 0.145 0.000 1.135 6 F CB 0.848 39.933 39.000 0.142 0.000 1.120 6 F HN 0.228 nan 8.300 nan 0.000 0.495 7 M N 5.332 125.117 119.600 0.309 0.000 2.129 7 M HA 0.545 5.025 4.480 0.001 0.000 0.348 7 M C -0.682 175.749 176.300 0.217 0.000 1.116 7 M CA -0.915 54.533 55.300 0.246 0.000 1.022 7 M CB 1.498 34.224 32.600 0.211 0.000 1.599 7 M HN 0.446 nan 8.290 nan 0.000 0.449 8 V N 0.484 120.513 119.914 0.191 0.000 2.960 8 V HA 1.137 5.257 4.120 0.001 0.000 0.315 8 V C -0.081 175.988 176.094 -0.042 0.000 1.087 8 V CA -0.208 62.156 62.300 0.106 0.000 0.982 8 V CB 1.556 33.456 31.823 0.127 0.000 1.039 8 V HN 1.069 nan 8.190 nan 0.000 0.437 9 G N 0.890 109.449 108.800 -0.402 0.000 2.359 9 G HA2 0.584 4.545 3.960 0.001 0.000 0.303 9 G HA3 0.584 4.545 3.960 0.001 0.000 0.303 9 G C -0.461 174.250 174.900 -0.316 0.000 1.293 9 G CA -0.145 44.498 45.100 -0.761 0.000 0.964 9 G HN 1.990 nan 8.290 nan 0.000 0.531 10 A N 0.075 122.804 122.820 -0.152 0.000 2.351 10 A HA 0.730 5.050 4.320 0.001 0.000 0.257 10 A C 0.859 178.470 177.584 0.045 0.000 1.087 10 A CA -0.211 51.864 52.037 0.063 0.000 0.798 10 A CB 0.290 19.346 19.000 0.095 0.000 1.033 10 A HN 0.740 nan 8.150 nan 0.000 0.488 11 R N 0.242 120.787 120.500 0.075 0.000 2.679 11 R HA 0.403 4.743 4.340 0.001 0.000 0.269 11 R C 1.175 177.500 176.300 0.042 0.000 1.076 11 R CA 0.683 56.821 56.100 0.064 0.000 1.160 11 R CB -0.265 30.083 30.300 0.079 0.000 1.054 11 R HN 1.806 nan 8.270 nan 0.000 0.507 12 G N -0.048 108.773 108.800 0.034 0.000 2.143 12 G HA2 -0.273 3.688 3.960 0.001 0.000 0.249 12 G HA3 -0.273 3.688 3.960 0.001 0.000 0.249 12 G C 0.358 175.260 174.900 0.003 0.000 0.981 12 G CA 0.158 45.269 45.100 0.018 0.000 0.665 12 G HN 0.587 nan 8.290 nan 0.000 0.528 13 C N 0.746 120.047 119.300 0.001 0.000 2.647 13 C HA 0.637 5.097 4.460 0.001 0.000 0.296 13 C C 1.970 176.954 174.990 -0.010 0.000 1.403 13 C CA 0.152 59.159 59.018 -0.018 0.000 1.781 13 C CB -0.769 26.949 27.740 -0.036 0.000 2.464 13 C HN 2.026 nan 8.230 nan 0.000 0.559 14 G N 1.503 110.303 108.800 -0.001 0.000 2.143 14 G HA2 -0.364 3.596 3.960 0.001 0.000 0.248 14 G HA3 -0.364 3.596 3.960 0.001 0.000 0.248 14 G C 0.782 175.688 174.900 0.010 0.000 0.991 14 G CA 0.643 45.740 45.100 -0.003 0.000 0.689 14 G HN 0.546 nan 8.290 nan 0.000 0.522 15 M N -0.079 119.544 119.600 0.039 0.000 2.117 15 M HA -0.074 4.406 4.480 0.001 0.000 0.262 15 M C 2.474 178.821 176.300 0.079 0.000 1.065 15 M CA 2.681 58.033 55.300 0.086 0.000 1.114 15 M CB -0.320 32.352 32.600 0.120 0.000 1.361 15 M HN 0.213 nan 8.290 nan 0.000 0.408 16 T N 0.328 114.903 114.554 0.034 0.000 2.737 16 T HA -0.111 4.239 4.350 0.001 0.000 0.265 16 T C 1.632 176.166 174.700 -0.276 0.000 1.038 16 T CA 2.020 64.046 62.100 -0.123 0.000 1.144 16 T CB -0.512 68.328 68.868 -0.048 0.000 0.866 16 T HN 0.490 nan 8.240 nan 0.000 0.434 17 T N 2.121 116.589 114.554 -0.144 0.000 2.674 17 T HA -0.097 4.254 4.350 0.001 0.000 0.265 17 T C 2.214 176.840 174.700 -0.124 0.000 1.039 17 T CA 1.201 63.222 62.100 -0.132 0.000 1.150 17 T CB -0.669 68.156 68.868 -0.073 0.000 0.864 17 T HN 0.138 nan 8.240 nan 0.000 0.427 18 V N 1.531 121.402 119.914 -0.072 0.000 2.287 18 V HA -0.148 3.972 4.120 0.001 0.000 0.248 18 V C 2.892 178.967 176.094 -0.032 0.000 1.053 18 V CA 2.070 64.348 62.300 -0.037 0.000 1.027 18 V CB -1.501 30.324 31.823 0.003 0.000 0.646 18 V HN 0.621 nan 8.190 nan 0.000 0.447 19 G N 0.275 109.060 108.800 -0.024 0.000 2.446 19 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 19 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 19 G C 1.678 176.535 174.900 -0.073 0.000 1.168 19 G CA 0.690 45.837 45.100 0.078 0.000 0.771 19 G HN 0.412 nan 8.290 nan 0.000 0.551 20 R N 0.667 120.909 120.500 -0.430 0.000 2.073 20 R HA -0.060 4.280 4.340 0.001 0.000 0.234 20 R C 2.379 178.615 176.300 -0.107 0.000 1.134 20 R CA 1.528 57.433 56.100 -0.325 0.000 0.952 20 R CB -0.799 29.283 30.300 -0.364 0.000 0.850 20 R HN 0.560 nan 8.270 nan 0.000 0.433 21 E N 1.451 121.588 120.200 -0.105 0.000 2.058 21 E HA -0.191 4.159 4.350 0.001 0.000 0.194 21 E C 1.960 178.539 176.600 -0.034 0.000 0.997 21 E CA 0.971 57.337 56.400 -0.057 0.000 0.801 21 E CB -0.303 29.363 29.700 -0.056 0.000 0.746 21 E HN 0.133 nan 8.360 nan 0.000 0.450 22 L N 0.604 121.814 121.223 -0.023 0.000 2.012 22 L HA -0.105 4.235 4.340 0.001 0.000 0.210 22 L C 2.326 179.188 176.870 -0.015 0.000 1.073 22 L CA 2.362 57.190 54.840 -0.020 0.000 0.748 22 L CB -1.153 40.913 42.059 0.011 0.000 0.891 22 L HN 0.281 nan 8.230 nan 0.000 0.431 23 A N -0.612 122.244 122.820 0.060 0.000 1.883 23 A HA -0.292 4.028 4.320 0.001 0.000 0.217 23 A C 2.534 180.158 177.584 0.066 0.000 1.186 23 A CA 2.018 54.129 52.037 0.124 0.000 0.624 23 A CB -0.697 18.433 19.000 0.218 0.000 0.822 23 A HN 0.493 nan 8.150 nan 0.000 0.444 24 R N -0.609 119.911 120.500 0.033 0.000 2.083 24 R HA -0.157 4.183 4.340 0.001 0.000 0.237 24 R C 2.298 178.591 176.300 -0.011 0.000 1.137 24 R CA 1.542 57.650 56.100 0.014 0.000 0.951 24 R CB -0.402 29.896 30.300 -0.003 0.000 0.851 24 R HN 0.482 nan 8.270 nan 0.000 0.434 25 A N 0.123 122.919 122.820 -0.039 0.000 2.015 25 A HA -0.066 4.254 4.320 0.001 0.000 0.219 25 A C 1.914 179.442 177.584 -0.093 0.000 1.163 25 A CA 1.009 53.010 52.037 -0.061 0.000 0.646 25 A CB -0.142 18.816 19.000 -0.071 0.000 0.806 25 A HN 0.338 nan 8.150 nan 0.000 0.448 26 L N -1.833 119.302 121.223 -0.146 0.000 2.616 26 L HA 0.256 4.596 4.340 0.001 0.000 0.229 26 L C 1.504 178.319 176.870 -0.092 0.000 1.110 26 L CA 0.494 55.180 54.840 -0.257 0.000 0.884 26 L CB 0.122 41.758 42.059 -0.704 0.000 1.115 26 L HN 0.529 nan 8.230 nan 0.000 0.481 27 G N -0.616 108.200 108.800 0.027 0.000 2.160 27 G HA2 -0.287 3.674 3.960 0.001 0.000 0.244 27 G HA3 -0.287 3.674 3.960 0.001 0.000 0.244 27 G C -0.201 174.864 174.900 0.275 0.000 1.022 27 G CA -0.242 44.931 45.100 0.122 0.000 0.741 27 G HN 0.113 nan 8.290 nan 0.000 0.508 28 Y N -0.142 120.173 120.300 0.025 0.000 2.519 28 Y HA 0.676 5.226 4.550 0.000 0.000 0.324 28 Y C 0.681 176.611 175.900 0.050 0.000 1.214 28 Y CA -1.984 56.133 58.100 0.028 0.000 1.260 28 Y CB 1.090 39.565 38.460 0.024 0.000 1.311 28 Y HN 0.279 nan 8.280 nan 0.000 0.505 29 E N 1.112 121.407 120.200 0.159 0.000 2.191 29 E HA 0.289 4.639 4.350 0.001 0.000 0.278 29 E C -1.696 175.002 176.600 0.163 0.000 0.972 29 E CA -0.594 55.884 56.400 0.130 0.000 0.804 29 E CB 0.912 30.642 29.700 0.050 0.000 1.110 29 E HN 0.415 nan 8.360 nan 0.000 0.394 30 F N 5.600 125.585 119.950 0.059 0.000 2.404 30 F HA 0.415 4.943 4.527 0.002 0.000 0.345 30 F C -0.753 175.076 175.800 0.049 0.000 1.110 30 F CA -0.352 57.681 58.000 0.055 0.000 1.130 30 F CB 0.808 39.841 39.000 0.054 0.000 1.129 30 F HN 0.238 nan 8.300 nan 0.000 0.500 31 V N 2.144 121.503 119.914 -0.926 0.000 3.160 31 V HA 0.690 4.811 4.120 0.001 0.000 0.310 31 V C -1.712 173.858 176.094 -0.874 0.000 1.181 31 V CA -0.750 61.163 62.300 -0.644 0.000 1.047 31 V CB 1.914 33.572 31.823 -0.275 0.000 1.068 31 V HN 0.749 nan 8.190 nan 0.000 0.441 32 D N 0.670 120.828 120.400 -0.403 0.000 2.764 32 D HA 0.306 4.946 4.640 0.001 0.000 0.227 32 D C 0.957 177.225 176.300 -0.054 0.000 1.347 32 D CA 0.443 54.313 54.000 -0.217 0.000 0.953 32 D CB 2.322 43.078 40.800 -0.073 0.000 1.476 32 D HN 0.967 nan 8.370 nan 0.000 0.585 33 T N 0.788 115.322 114.554 -0.034 0.000 2.778 33 T HA -0.189 4.161 4.350 0.001 0.000 0.269 33 T C 1.119 175.853 174.700 0.057 0.000 1.050 33 T CA 1.235 63.335 62.100 -0.000 0.000 1.137 33 T CB 0.040 68.889 68.868 -0.032 0.000 0.860 33 T HN 0.218 nan 8.240 nan 0.000 0.468 34 D N 1.033 121.462 120.400 0.048 0.000 2.144 34 D HA 0.103 4.743 4.640 0.001 0.000 0.200 34 D C 2.085 178.387 176.300 0.004 0.000 0.978 34 D CA 0.612 54.642 54.000 0.051 0.000 0.833 34 D CB -0.280 40.561 40.800 0.069 0.000 0.961 34 D HN 0.458 nan 8.370 nan 0.000 0.470 35 I N 0.100 120.653 120.570 -0.029 0.000 2.179 35 I HA -0.250 3.921 4.170 0.001 0.000 0.242 35 I C 2.222 178.171 176.117 -0.280 0.000 1.088 35 I CA 0.612 61.795 61.300 -0.195 0.000 1.357 35 I CB -0.239 37.672 38.000 -0.148 0.000 1.051 35 I HN -0.078 nan 8.210 nan 0.000 0.409 36 F N 1.523 121.357 119.950 -0.192 0.000 2.091 36 F HA -0.311 4.216 4.527 0.000 0.000 0.299 36 F C 2.534 178.292 175.800 -0.070 0.000 1.103 36 F CA 1.877 59.822 58.000 -0.092 0.000 1.228 36 F CB -0.241 38.724 39.000 -0.059 0.000 0.984 36 F HN -0.064 nan 8.300 nan 0.000 0.477 37 M N -0.361 119.314 119.600 0.125 0.000 2.117 37 M HA -0.269 4.211 4.480 0.001 0.000 0.262 37 M C 2.213 178.488 176.300 -0.043 0.000 1.065 37 M CA 1.825 57.140 55.300 0.025 0.000 1.114 37 M CB -0.573 32.036 32.600 0.014 0.000 1.361 37 M HN 0.267 nan 8.290 nan 0.000 0.408 38 Q N -0.770 118.988 119.800 -0.069 0.000 2.084 38 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 38 Q C 1.746 177.747 176.000 0.003 0.000 0.978 38 Q CA 1.573 57.346 55.803 -0.049 0.000 0.844 38 Q CB -0.297 28.390 28.738 -0.085 0.000 0.898 38 Q HN 0.690 nan 8.270 nan 0.000 0.426 39 H N -1.034 117.966 119.070 -0.117 0.000 2.389 39 H HA -0.067 4.489 4.556 0.000 0.000 0.299 39 H C 2.286 177.482 175.328 -0.220 0.000 1.081 39 H CA 1.400 57.346 56.048 -0.170 0.000 1.345 39 H CB 0.297 29.925 29.762 -0.223 0.000 1.393 39 H HN 0.375 nan 8.280 nan 0.000 0.520 40 T N -3.463 110.986 114.554 -0.176 0.000 3.040 40 T HA 0.100 4.450 4.350 0.001 0.000 0.252 40 T C 1.684 176.324 174.700 -0.101 0.000 1.064 40 T CA 0.478 62.455 62.100 -0.204 0.000 1.110 40 T CB 0.308 68.944 68.868 -0.386 0.000 0.921 40 T HN 0.004 nan 8.240 nan 0.000 0.480 41 S N 0.263 115.923 115.700 -0.067 0.000 2.603 41 S HA 0.621 5.092 4.470 0.001 0.000 0.232 41 S C 0.855 175.451 174.600 -0.006 0.000 1.016 41 S CA -0.065 58.116 58.200 -0.032 0.000 0.976 41 S CB 0.523 63.705 63.200 -0.029 0.000 0.921 41 S HN 1.133 nan 8.310 nan 0.000 0.516 42 G N 1.870 110.668 108.800 -0.003 0.000 2.710 42 G HA2 -0.162 3.799 3.960 0.001 0.000 0.668 42 G HA3 -0.162 3.799 3.960 0.001 0.000 0.668 42 G C 0.183 175.099 174.900 0.026 0.000 1.320 42 G CA -0.374 44.733 45.100 0.012 0.000 0.860 42 G HN 0.069 nan 8.290 nan 0.000 0.538 43 M N 0.819 120.434 119.600 0.026 0.000 2.595 43 M HA 0.170 4.651 4.480 0.001 0.000 0.248 43 M C 1.456 177.776 176.300 0.033 0.000 1.119 43 M CA 1.664 56.982 55.300 0.031 0.000 1.079 43 M CB -1.243 31.373 32.600 0.026 0.000 1.472 43 M HN 1.108 nan 8.290 nan 0.000 0.501 44 T N -3.197 111.374 114.554 0.028 0.000 2.893 44 T HA 0.538 4.888 4.350 0.001 0.000 0.291 44 T C 1.015 175.725 174.700 0.016 0.000 1.028 44 T CA -0.849 61.260 62.100 0.015 0.000 0.995 44 T CB 2.528 71.391 68.868 -0.010 0.000 1.051 44 T HN -0.153 nan 8.240 nan 0.000 0.470 45 V N 2.075 121.974 119.914 -0.026 0.000 2.358 45 V HA -0.052 4.069 4.120 0.001 0.000 0.246 45 V C 3.108 179.075 176.094 -0.212 0.000 1.047 45 V CA 2.255 64.463 62.300 -0.153 0.000 1.035 45 V CB -1.473 30.169 31.823 -0.300 0.000 0.658 45 V HN 1.092 nan 8.190 nan 0.000 0.452 46 A N 0.258 122.988 122.820 -0.151 0.000 1.892 46 A HA -0.307 4.014 4.320 0.001 0.000 0.218 46 A C 1.969 179.479 177.584 -0.122 0.000 1.188 46 A CA 2.331 54.280 52.037 -0.147 0.000 0.631 46 A CB -0.761 18.188 19.000 -0.086 0.000 0.822 46 A HN 0.537 nan 8.150 nan 0.000 0.447 47 D N -0.588 119.768 120.400 -0.073 0.000 2.218 47 D HA -0.068 4.573 4.640 0.001 0.000 0.204 47 D C 2.005 178.270 176.300 -0.058 0.000 0.976 47 D CA 1.247 55.214 54.000 -0.055 0.000 0.853 47 D CB -0.264 40.519 40.800 -0.030 0.000 0.939 47 D HN 0.270 nan 8.370 nan 0.000 0.481 48 V N 0.217 120.101 119.914 -0.051 0.000 2.346 48 V HA -0.153 3.967 4.120 0.001 0.000 0.244 48 V C 2.603 178.636 176.094 -0.102 0.000 1.037 48 V CA 0.849 63.136 62.300 -0.022 0.000 1.029 48 V CB -0.414 31.475 31.823 0.110 0.000 0.663 48 V HN 0.046 nan 8.190 nan 0.000 0.454 49 V N 0.504 120.266 119.914 -0.253 0.000 2.307 49 V HA -0.227 3.893 4.120 0.001 0.000 0.245 49 V C 2.770 178.722 176.094 -0.236 0.000 1.045 49 V CA 1.960 64.015 62.300 -0.410 0.000 1.024 49 V CB -1.150 30.169 31.823 -0.840 0.000 0.651 49 V HN 0.537 nan 8.190 nan 0.000 0.449 50 A N 0.006 122.719 122.820 -0.178 0.000 1.908 50 A HA -0.182 4.138 4.320 0.001 0.000 0.218 50 A C 2.362 179.902 177.584 -0.073 0.000 1.181 50 A CA 2.420 54.394 52.037 -0.106 0.000 0.627 50 A CB -0.715 18.238 19.000 -0.079 0.000 0.818 50 A HN 0.592 nan 8.150 nan 0.000 0.445 51 A N -1.062 121.719 122.820 -0.064 0.000 1.930 51 A HA 0.049 4.369 4.320 0.001 0.000 0.215 51 A C 1.651 179.215 177.584 -0.034 0.000 1.176 51 A CA 1.415 53.428 52.037 -0.041 0.000 0.632 51 A CB -0.122 18.858 19.000 -0.033 0.000 0.819 51 A HN 0.589 nan 8.150 nan 0.000 0.445 52 E N -1.747 118.428 120.200 -0.041 0.000 2.676 52 E HA 0.389 4.740 4.350 0.001 0.000 0.225 52 E C 0.644 177.236 176.600 -0.013 0.000 0.944 52 E CA 0.038 56.426 56.400 -0.020 0.000 1.156 52 E CB 0.740 30.436 29.700 -0.007 0.000 1.117 52 E HN 0.664 nan 8.360 nan 0.000 0.523 53 G N 1.080 109.848 108.800 -0.054 0.000 2.796 53 G HA2 -0.309 3.651 3.960 0.001 0.000 0.226 53 G HA3 -0.309 3.651 3.960 0.001 0.000 0.226 53 G C 0.128 175.007 174.900 -0.035 0.000 1.381 53 G CA -0.075 44.992 45.100 -0.055 0.000 0.867 53 G HN 0.287 nan 8.290 nan 0.000 0.552 54 W N 0.387 121.718 121.300 0.052 0.000 2.358 54 W HA 0.045 4.705 4.660 -0.000 0.000 0.303 54 W C 0.254 176.846 176.519 0.121 0.000 1.208 54 W CA 2.094 59.489 57.345 0.083 0.000 1.274 54 W CB -1.036 28.440 29.460 0.027 0.000 1.138 54 W HN 0.540 nan 8.180 nan 0.000 0.515 55 P HA -0.152 nan 4.420 nan 0.000 0.216 55 P C 1.669 179.048 177.300 0.130 0.000 1.150 55 P CA 2.448 65.651 63.100 0.173 0.000 0.837 55 P CB -0.448 31.321 31.700 0.114 0.000 0.786 56 G N -1.663 107.202 108.800 0.109 0.000 2.430 56 G HA2 -0.223 3.738 3.960 0.001 0.000 0.216 56 G HA3 -0.223 3.738 3.960 0.001 0.000 0.216 56 G C 1.319 176.257 174.900 0.063 0.000 1.146 56 G CA -0.001 45.134 45.100 0.060 0.000 0.793 56 G HN 0.192 nan 8.290 nan 0.000 0.537 57 F N 1.785 121.729 119.950 -0.009 0.000 2.113 57 F HA 0.047 4.574 4.527 0.000 0.000 0.297 57 F C 2.716 178.554 175.800 0.063 0.000 1.103 57 F CA 1.175 59.175 58.000 0.000 0.000 1.248 57 F CB 0.123 39.098 39.000 -0.042 0.000 0.999 57 F HN -0.092 nan 8.300 nan 0.000 0.475 58 R N 0.444 121.065 120.500 0.201 0.000 2.096 58 R HA -0.140 4.200 4.340 0.001 0.000 0.235 58 R C 2.369 178.640 176.300 -0.048 0.000 1.127 58 R CA 1.425 57.576 56.100 0.085 0.000 0.968 58 R CB -1.046 29.357 30.300 0.170 0.000 0.861 58 R HN 0.359 nan 8.270 nan 0.000 0.440 59 R N 0.924 121.405 120.500 -0.031 0.000 2.081 59 R HA -0.057 4.283 4.340 0.001 0.000 0.235 59 R C 2.208 178.445 176.300 -0.105 0.000 1.131 59 R CA 1.361 57.426 56.100 -0.058 0.000 0.960 59 R CB -0.027 30.257 30.300 -0.027 0.000 0.856 59 R HN 0.093 nan 8.270 nan 0.000 0.436 60 R N 0.046 120.463 120.500 -0.139 0.000 2.096 60 R HA -0.147 4.193 4.340 0.001 0.000 0.235 60 R C 2.280 178.469 176.300 -0.185 0.000 1.127 60 R CA 1.708 57.718 56.100 -0.149 0.000 0.968 60 R CB -0.175 30.014 30.300 -0.186 0.000 0.861 60 R HN 0.424 nan 8.270 nan 0.000 0.440 61 E N 0.190 120.218 120.200 -0.287 0.000 2.047 61 E HA -0.134 4.216 4.350 0.001 0.000 0.191 61 E C 1.652 178.134 176.600 -0.197 0.000 0.987 61 E CA 1.357 57.603 56.400 -0.256 0.000 0.799 61 E CB 0.130 29.652 29.700 -0.297 0.000 0.752 61 E HN 0.126 nan 8.360 nan 0.000 0.449 62 S N 0.525 116.111 115.700 -0.190 0.000 2.383 62 S HA -0.142 4.328 4.470 0.001 0.000 0.227 62 S C 1.725 176.155 174.600 -0.283 0.000 1.026 62 S CA 1.249 59.311 58.200 -0.230 0.000 0.981 62 S CB -0.179 62.914 63.200 -0.178 0.000 0.818 62 S HN 0.312 nan 8.310 nan 0.000 0.472 63 E N 1.147 121.223 120.200 -0.206 0.000 2.106 63 E HA -0.041 4.310 4.350 0.001 0.000 0.192 63 E C 2.296 178.751 176.600 -0.242 0.000 0.984 63 E CA 0.869 57.155 56.400 -0.190 0.000 0.806 63 E CB -0.216 29.433 29.700 -0.086 0.000 0.750 63 E HN 0.493 nan 8.360 nan 0.000 0.458 64 A N 1.111 123.800 122.820 -0.218 0.000 1.877 64 A HA -0.187 4.133 4.320 0.001 0.000 0.216 64 A C 2.170 179.455 177.584 -0.499 0.000 1.186 64 A CA 1.183 52.972 52.037 -0.413 0.000 0.620 64 A CB -0.632 18.299 19.000 -0.114 0.000 0.822 64 A HN 0.266 nan 8.150 nan 0.000 0.443 65 L N 0.013 121.025 121.223 -0.352 0.000 2.042 65 L HA -0.243 4.097 4.340 0.001 0.000 0.210 65 L C 2.519 179.151 176.870 -0.396 0.000 1.076 65 L CA 2.508 57.159 54.840 -0.314 0.000 0.749 65 L CB -0.629 41.229 42.059 -0.336 0.000 0.893 65 L HN 0.538 nan 8.230 nan 0.000 0.432 66 Q N -0.702 118.738 119.800 -0.601 0.000 2.119 66 Q HA -0.106 4.235 4.340 0.001 0.000 0.201 66 Q C 2.275 178.124 176.000 -0.252 0.000 0.972 66 Q CA 1.327 56.786 55.803 -0.574 0.000 0.847 66 Q CB -0.389 27.992 28.738 -0.594 0.000 0.903 66 Q HN 0.689 nan 8.270 nan 0.000 0.433 67 A N 1.230 123.858 122.820 -0.320 0.000 1.877 67 A HA -0.140 4.180 4.320 0.001 0.000 0.216 67 A C 2.320 179.740 177.584 -0.272 0.000 1.186 67 A CA 1.786 53.650 52.037 -0.287 0.000 0.620 67 A CB -0.808 17.959 19.000 -0.389 0.000 0.822 67 A HN 0.326 nan 8.150 nan 0.000 0.443 68 V N -3.312 116.374 119.914 -0.380 0.000 3.306 68 V HA 0.428 4.549 4.120 0.001 0.000 0.264 68 V C 1.529 177.552 176.094 -0.118 0.000 1.149 68 V CA 0.744 62.891 62.300 -0.256 0.000 1.143 68 V CB -1.053 30.578 31.823 -0.320 0.000 0.767 68 V HN 0.595 nan 8.190 nan 0.000 0.476 69 A N 2.427 125.234 122.820 -0.022 0.000 3.051 69 A HA 0.503 4.823 4.320 0.001 0.000 0.257 69 A C 0.854 178.457 177.584 0.032 0.000 1.785 69 A CA 0.538 52.618 52.037 0.073 0.000 1.420 69 A CB -1.537 17.723 19.000 0.434 0.000 1.063 69 A HN 0.783 nan 8.150 nan 0.000 0.630 70 T N -1.705 112.819 114.554 -0.050 0.000 2.952 70 T HA 0.661 5.011 4.350 0.001 0.000 0.286 70 T C -2.907 171.719 174.700 -0.124 0.000 1.024 70 T CA -2.374 59.695 62.100 -0.051 0.000 1.029 70 T CB 1.066 69.906 68.868 -0.047 0.000 1.094 70 T HN 0.137 nan 8.240 nan 0.000 0.515 71 P HA 0.112 nan 4.420 nan 0.000 0.269 71 P C -0.016 177.073 177.300 -0.352 0.000 1.205 71 P CA 0.167 63.148 63.100 -0.198 0.000 0.780 71 P CB 0.028 31.652 31.700 -0.127 0.000 0.858 72 N N -0.584 117.714 118.700 -0.670 0.000 2.740 72 N HA -0.199 4.541 4.740 0.001 0.000 0.248 72 N C -0.468 174.462 175.510 -0.967 0.000 1.062 72 N CA 1.062 53.345 53.050 -1.278 0.000 0.704 72 N CB -1.132 37.035 38.487 -0.533 0.000 0.968 72 N HN 0.549 nan 8.380 nan 0.000 0.547 73 R N -0.533 119.551 120.500 -0.694 0.000 2.744 73 R HA 0.634 4.975 4.340 0.001 0.000 0.279 73 R C -0.613 175.658 176.300 -0.047 0.000 0.977 73 R CA -0.780 55.173 56.100 -0.245 0.000 0.906 73 R CB 2.165 32.340 30.300 -0.209 0.000 1.197 73 R HN -0.095 nan 8.270 nan 0.000 0.463 74 V N 3.292 123.254 119.914 0.081 0.000 2.334 74 V HA 0.277 4.397 4.120 0.001 0.000 0.281 74 V C -0.419 175.649 176.094 -0.042 0.000 1.016 74 V CA -0.677 61.696 62.300 0.121 0.000 0.832 74 V CB 1.669 33.662 31.823 0.283 0.000 0.999 74 V HN 0.437 nan 8.190 nan 0.000 0.439 75 V N 5.004 124.853 119.914 -0.108 0.000 2.311 75 V HA 0.635 4.756 4.120 0.001 0.000 0.275 75 V C 0.648 176.746 176.094 0.008 0.000 1.022 75 V CA -0.565 61.652 62.300 -0.138 0.000 0.830 75 V CB 1.327 33.087 31.823 -0.106 0.000 1.012 75 V HN 0.913 nan 8.190 nan 0.000 0.452 76 A N 4.352 127.125 122.820 -0.078 0.000 2.354 76 A HA 0.763 5.083 4.320 0.001 0.000 0.269 76 A C 0.557 178.190 177.584 0.082 0.000 1.109 76 A CA -0.062 52.033 52.037 0.097 0.000 0.800 76 A CB 0.530 19.654 19.000 0.206 0.000 1.045 76 A HN 0.931 nan 8.150 nan 0.000 0.489 77 T N -0.341 114.290 114.554 0.128 0.000 2.907 77 T HA 0.687 5.037 4.350 0.001 0.000 0.292 77 T C 0.411 175.181 174.700 0.117 0.000 1.043 77 T CA -0.040 62.127 62.100 0.113 0.000 1.003 77 T CB 1.373 70.320 68.868 0.132 0.000 1.084 77 T HN 1.314 nan 8.240 nan 0.000 0.483 78 G N -0.065 108.799 108.800 0.106 0.000 2.559 78 G HA2 0.397 4.357 3.960 0.001 0.000 0.235 78 G HA3 0.397 4.357 3.960 0.001 0.000 0.235 78 G C 1.165 176.161 174.900 0.161 0.000 1.266 78 G CA -0.327 44.851 45.100 0.129 0.000 0.847 78 G HN 1.144 nan 8.290 nan 0.000 0.583 79 G N 0.879 109.783 108.800 0.173 0.000 2.442 79 G HA2 -0.037 3.923 3.960 0.001 0.000 0.219 79 G HA3 -0.037 3.923 3.960 0.001 0.000 0.219 79 G C 1.503 176.541 174.900 0.229 0.000 1.141 79 G CA 1.215 46.453 45.100 0.229 0.000 0.763 79 G HN 1.033 nan 8.290 nan 0.000 0.554 80 G N -0.178 108.718 108.800 0.160 0.000 3.088 80 G HA2 0.201 4.161 3.960 0.001 0.000 0.212 80 G HA3 0.201 4.161 3.960 0.001 0.000 0.212 80 G C 1.381 176.331 174.900 0.085 0.000 1.173 80 G CA 0.518 45.679 45.100 0.102 0.000 0.779 80 G HN 0.334 nan 8.290 nan 0.000 0.540 81 M N 1.549 121.208 119.600 0.099 0.000 2.279 81 M HA -0.053 4.427 4.480 0.001 0.000 0.264 81 M C 2.322 178.627 176.300 0.010 0.000 1.062 81 M CA 1.426 56.755 55.300 0.049 0.000 1.099 81 M CB -0.068 32.563 32.600 0.051 0.000 1.394 81 M HN 0.179 nan 8.290 nan 0.000 0.426 82 V N -2.696 117.222 119.914 0.006 0.000 3.461 82 V HA -0.017 4.104 4.120 0.001 0.000 0.267 82 V C 1.885 177.918 176.094 -0.102 0.000 1.186 82 V CA 0.803 63.070 62.300 -0.056 0.000 1.154 82 V CB -1.260 30.514 31.823 -0.083 0.000 0.802 82 V HN 0.481 nan 8.190 nan 0.000 0.474 83 L N -0.119 121.051 121.223 -0.087 0.000 2.131 83 L HA 0.068 4.409 4.340 0.001 0.000 0.210 83 L C 1.229 178.060 176.870 -0.066 0.000 1.092 83 L CA 1.191 55.976 54.840 -0.092 0.000 0.759 83 L CB -0.251 41.764 42.059 -0.072 0.000 0.903 83 L HN 0.287 nan 8.230 nan 0.000 0.435 84 L N 0.167 121.363 121.223 -0.045 0.000 2.275 84 L HA 0.087 4.428 4.340 0.001 0.000 0.288 84 L C 1.416 178.262 176.870 -0.041 0.000 1.046 84 L CA -0.101 54.718 54.840 -0.036 0.000 0.805 84 L CB 1.767 43.813 42.059 -0.022 0.000 1.193 84 L HN 0.053 nan 8.230 nan 0.000 0.426 85 E N 2.200 122.378 120.200 -0.037 0.000 2.130 85 E HA -0.310 4.041 4.350 0.001 0.000 0.196 85 E C 1.752 178.340 176.600 -0.020 0.000 0.998 85 E CA 2.070 58.451 56.400 -0.033 0.000 0.806 85 E CB 0.182 29.866 29.700 -0.027 0.000 0.738 85 E HN 0.806 nan 8.360 nan 0.000 0.459 86 Q N 0.051 119.844 119.800 -0.013 0.000 2.096 86 Q HA -0.211 4.129 4.340 0.001 0.000 0.204 86 Q C 1.753 177.758 176.000 0.009 0.000 0.982 86 Q CA 1.650 57.455 55.803 0.004 0.000 0.850 86 Q CB -0.335 28.400 28.738 -0.004 0.000 0.901 86 Q HN 0.184 nan 8.270 nan 0.000 0.422 87 N N 1.000 119.682 118.700 -0.030 0.000 2.120 87 N HA -0.096 4.644 4.740 0.001 0.000 0.188 87 N C 1.788 177.279 175.510 -0.032 0.000 1.024 87 N CA 1.472 54.492 53.050 -0.049 0.000 0.852 87 N CB -0.314 38.124 38.487 -0.081 0.000 1.003 87 N HN 0.342 nan 8.380 nan 0.000 0.424 88 R N 1.122 121.596 120.500 -0.044 0.000 2.094 88 R HA -0.130 4.210 4.340 0.001 0.000 0.239 88 R C 2.224 178.499 176.300 -0.042 0.000 1.137 88 R CA 1.464 57.528 56.100 -0.059 0.000 0.943 88 R CB -0.437 29.827 30.300 -0.061 0.000 0.850 88 R HN 0.457 nan 8.270 nan 0.000 0.433 89 Q N -0.266 119.530 119.800 -0.006 0.000 2.096 89 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 89 Q C 1.971 178.004 176.000 0.055 0.000 0.982 89 Q CA 1.675 57.488 55.803 0.016 0.000 0.850 89 Q CB -0.294 28.462 28.738 0.029 0.000 0.901 89 Q HN 0.278 nan 8.270 nan 0.000 0.422 90 F N 0.989 120.907 119.950 -0.055 0.000 2.095 90 F HA -0.249 4.278 4.527 0.000 0.000 0.298 90 F C 2.140 177.916 175.800 -0.040 0.000 1.104 90 F CA 1.566 59.541 58.000 -0.043 0.000 1.232 90 F CB -0.066 38.816 39.000 -0.197 0.000 0.987 90 F HN 0.005 nan 8.300 nan 0.000 0.475 91 M N -0.344 119.171 119.600 -0.141 0.000 2.086 91 M HA -0.207 4.274 4.480 0.001 0.000 0.261 91 M C 2.338 178.585 176.300 -0.089 0.000 1.067 91 M CA 1.753 56.757 55.300 -0.494 0.000 1.116 91 M CB -0.446 31.792 32.600 -0.602 0.000 1.348 91 M HN 0.075 nan 8.290 nan 0.000 0.407 92 R N -0.148 120.324 120.500 -0.048 0.000 2.092 92 R HA -0.036 4.305 4.340 0.001 0.000 0.231 92 R C 2.201 178.545 176.300 0.074 0.000 1.119 92 R CA 1.364 57.494 56.100 0.049 0.000 0.970 92 R CB -0.357 29.915 30.300 -0.047 0.000 0.864 92 R HN 0.348 nan 8.270 nan 0.000 0.440 93 A N 0.063 122.877 122.820 -0.010 0.000 2.067 93 A HA -0.098 4.223 4.320 0.001 0.000 0.217 93 A C 1.034 178.437 177.584 -0.302 0.000 1.156 93 A CA 1.136 53.096 52.037 -0.128 0.000 0.683 93 A CB -0.209 18.700 19.000 -0.152 0.000 0.808 93 A HN 0.304 nan 8.150 nan 0.000 0.455 94 H N -1.918 117.037 119.070 -0.191 0.000 2.705 94 H HA 0.440 4.996 4.556 0.000 0.000 0.269 94 H C 1.011 176.405 175.328 0.110 0.000 0.998 94 H CA 0.360 56.331 56.048 -0.128 0.000 1.193 94 H CB 0.710 30.248 29.762 -0.372 0.000 1.485 94 H HN 0.558 nan 8.280 nan 0.000 0.521 95 G N -1.190 107.815 108.800 0.341 0.000 2.428 95 G HA2 0.264 4.224 3.960 0.001 0.000 0.305 95 G HA3 0.264 4.224 3.960 0.001 0.000 0.305 95 G C -1.163 173.939 174.900 0.336 0.000 1.260 95 G CA -0.770 44.504 45.100 0.289 0.000 0.853 95 G HN -0.023 nan 8.290 nan 0.000 0.480 96 T N 0.520 115.239 114.554 0.275 0.000 2.799 96 T HA 0.549 4.899 4.350 0.001 0.000 0.286 96 T C -0.245 174.754 174.700 0.498 0.000 0.973 96 T CA -0.182 62.093 62.100 0.291 0.000 1.035 96 T CB 1.502 70.497 68.868 0.211 0.000 0.932 96 T HN 0.513 nan 8.240 nan 0.000 0.469 97 V N 4.121 124.422 119.914 0.644 0.000 2.347 97 V HA 0.460 4.580 4.120 0.001 0.000 0.280 97 V C -0.052 176.258 176.094 0.360 0.000 1.021 97 V CA -0.769 61.785 62.300 0.423 0.000 0.847 97 V CB 1.538 33.474 31.823 0.189 0.000 0.990 97 V HN 0.647 nan 8.190 nan 0.000 0.444 98 V N 6.789 126.914 119.914 0.351 0.000 2.384 98 V HA 0.514 4.634 4.120 0.001 0.000 0.287 98 V C -1.207 175.073 176.094 0.310 0.000 1.020 98 V CA -0.569 61.932 62.300 0.335 0.000 0.850 98 V CB 1.476 33.468 31.823 0.283 0.000 0.987 98 V HN 0.764 nan 8.190 nan 0.000 0.436 99 Y N 7.285 127.670 120.300 0.142 0.000 2.367 99 Y HA 0.523 5.073 4.550 0.001 0.000 0.342 99 Y C -0.364 175.587 175.900 0.086 0.000 0.979 99 Y CA -1.556 56.593 58.100 0.082 0.000 1.161 99 Y CB 1.082 39.603 38.460 0.102 0.000 1.155 99 Y HN 0.585 nan 8.280 nan 0.000 0.503 100 L N 8.687 129.977 121.223 0.111 0.000 2.385 100 L HA 0.139 4.479 4.340 0.001 0.000 0.285 100 L C -0.315 176.373 176.870 -0.304 0.000 1.125 100 L CA -0.301 54.494 54.840 -0.075 0.000 0.890 100 L CB -0.415 41.648 42.059 0.006 0.000 1.251 100 L HN 0.566 nan 8.230 nan 0.000 0.445 101 F N 3.847 123.374 119.950 -0.705 0.000 2.456 101 F HA 0.529 5.057 4.527 0.001 0.000 0.358 101 F C 0.242 175.879 175.800 -0.270 0.000 1.095 101 F CA -0.564 56.972 58.000 -0.774 0.000 1.216 101 F CB 0.818 39.387 39.000 -0.718 0.000 1.125 101 F HN 0.415 nan 8.300 nan 0.000 0.549 102 A N 7.563 129.807 122.820 -0.961 0.000 2.359 102 A HA 0.672 4.992 4.320 0.001 0.000 0.303 102 A C -2.818 174.112 177.584 -1.090 0.000 1.066 102 A CA -1.900 49.607 52.037 -0.884 0.000 0.730 102 A CB 0.783 19.568 19.000 -0.358 0.000 1.211 102 A HN 0.536 nan 8.150 nan 0.000 0.439 103 P HA 0.110 nan 4.420 nan 0.000 0.264 103 P C 1.095 178.297 177.300 -0.163 0.000 1.179 103 P CA 0.746 63.611 63.100 -0.392 0.000 0.763 103 P CB 0.702 32.348 31.700 -0.091 0.000 0.806 104 A N 3.375 126.187 122.820 -0.013 0.000 1.948 104 A HA -0.253 4.067 4.320 0.001 0.000 0.220 104 A C 1.979 179.570 177.584 0.012 0.000 1.177 104 A CA 1.756 53.810 52.037 0.028 0.000 0.636 104 A CB -1.079 17.962 19.000 0.069 0.000 0.815 104 A HN 0.636 nan 8.150 nan 0.000 0.449 105 E N -0.962 119.245 120.200 0.013 0.000 2.077 105 E HA -0.234 4.116 4.350 0.001 0.000 0.193 105 E C 2.087 178.684 176.600 -0.006 0.000 0.989 105 E CA 1.315 57.721 56.400 0.010 0.000 0.800 105 E CB -0.107 29.605 29.700 0.019 0.000 0.746 105 E HN 0.689 nan 8.360 nan 0.000 0.452 106 E N 1.108 121.290 120.200 -0.029 0.000 2.077 106 E HA -0.155 4.195 4.350 0.001 0.000 0.193 106 E C 1.931 178.513 176.600 -0.031 0.000 0.989 106 E CA 1.005 57.381 56.400 -0.039 0.000 0.800 106 E CB -0.214 29.442 29.700 -0.073 0.000 0.746 106 E HN 0.216 nan 8.360 nan 0.000 0.452 107 L N -0.180 121.024 121.223 -0.032 0.000 2.083 107 L HA -0.127 4.214 4.340 0.001 0.000 0.209 107 L C 2.532 179.404 176.870 0.003 0.000 1.083 107 L CA 1.103 55.937 54.840 -0.010 0.000 0.752 107 L CB -0.714 41.350 42.059 0.008 0.000 0.899 107 L HN 0.206 nan 8.230 nan 0.000 0.433 108 A N 0.356 123.179 122.820 0.005 0.000 1.902 108 A HA -0.146 4.175 4.320 0.001 0.000 0.217 108 A C 2.270 179.858 177.584 0.007 0.000 1.181 108 A CA 1.328 53.370 52.037 0.009 0.000 0.623 108 A CB -0.651 18.356 19.000 0.011 0.000 0.818 108 A HN 0.342 nan 8.150 nan 0.000 0.443 109 L N -1.086 120.140 121.223 0.005 0.000 2.083 109 L HA -0.195 4.145 4.340 0.001 0.000 0.209 109 L C 2.863 179.736 176.870 0.005 0.000 1.083 109 L CA 1.461 56.305 54.840 0.007 0.000 0.752 109 L CB -0.425 41.637 42.059 0.005 0.000 0.899 109 L HN 0.347 nan 8.230 nan 0.000 0.433 110 R N -0.204 120.297 120.500 0.001 0.000 2.081 110 R HA -0.133 4.208 4.340 0.001 0.000 0.235 110 R C 2.312 178.616 176.300 0.006 0.000 1.131 110 R CA 1.169 57.270 56.100 0.002 0.000 0.960 110 R CB -0.425 29.875 30.300 -0.001 0.000 0.856 110 R HN 0.285 nan 8.270 nan 0.000 0.436 111 L N 0.831 122.059 121.223 0.008 0.000 1.989 111 L HA -0.284 4.056 4.340 0.001 0.000 0.211 111 L C 2.608 179.482 176.870 0.006 0.000 1.071 111 L CA 1.650 56.495 54.840 0.009 0.000 0.749 111 L CB -0.495 41.570 42.059 0.010 0.000 0.890 111 L HN 0.279 nan 8.230 nan 0.000 0.431 112 Q N -0.533 119.272 119.800 0.008 0.000 2.061 112 Q HA -0.249 4.091 4.340 0.001 0.000 0.204 112 Q C 2.403 178.406 176.000 0.004 0.000 0.984 112 Q CA 1.732 57.540 55.803 0.008 0.000 0.846 112 Q CB -0.372 28.375 28.738 0.014 0.000 0.902 112 Q HN 0.592 nan 8.270 nan 0.000 0.421 113 A N 1.234 124.058 122.820 0.006 0.000 1.883 113 A HA -0.248 4.072 4.320 0.001 0.000 0.217 113 A C 2.264 179.845 177.584 -0.006 0.000 1.186 113 A CA 2.067 54.105 52.037 0.002 0.000 0.624 113 A CB -0.834 18.169 19.000 0.005 0.000 0.822 113 A HN 0.491 nan 8.150 nan 0.000 0.444 114 S N -1.140 114.559 115.700 -0.002 0.000 2.453 114 S HA 0.089 4.559 4.470 0.001 0.000 0.231 114 S C 1.527 176.122 174.600 -0.008 0.000 1.005 114 S CA 1.383 59.581 58.200 -0.003 0.000 0.949 114 S CB -0.250 62.952 63.200 0.003 0.000 0.774 114 S HN 0.440 nan 8.310 nan 0.000 0.510 115 L N -0.781 120.437 121.223 -0.009 0.000 2.685 115 L HA 0.402 4.742 4.340 0.001 0.000 0.235 115 L C 0.522 177.381 176.870 -0.018 0.000 1.070 115 L CA 0.093 54.927 54.840 -0.010 0.000 0.888 115 L CB 0.295 42.352 42.059 -0.004 0.000 1.203 115 L HN 0.214 nan 8.230 nan 0.000 0.499 116 Q N -0.977 118.809 119.800 -0.023 0.000 2.337 116 Q HA 0.474 4.815 4.340 0.001 0.000 0.270 116 Q C 0.490 176.446 176.000 -0.074 0.000 1.043 116 Q CA -0.024 55.758 55.803 -0.035 0.000 0.794 116 Q CB 2.560 31.291 28.738 -0.011 0.000 1.281 116 Q HN 0.143 nan 8.270 nan 0.000 0.446 117 A N 2.828 125.564 122.820 -0.140 0.000 1.892 117 A HA -0.151 4.169 4.320 0.001 0.000 0.218 117 A C 0.512 177.808 177.584 -0.480 0.000 1.188 117 A CA 1.620 53.464 52.037 -0.322 0.000 0.631 117 A CB -0.137 18.623 19.000 -0.401 0.000 0.822 117 A HN 0.736 nan 8.150 nan 0.000 0.447 118 H N -3.886 115.185 119.070 0.002 0.000 3.161 118 H HA 0.533 5.089 4.556 -0.000 0.000 0.285 118 H C -1.066 174.263 175.328 0.002 0.000 1.588 118 H CA -0.623 55.426 56.048 0.002 0.000 1.218 118 H CB 0.539 30.303 29.762 0.002 0.000 1.841 118 H HN 0.199 nan 8.280 nan 0.000 0.623 119 Q N 1.378 121.280 119.800 0.170 0.000 2.943 119 Q HA 0.216 4.556 4.340 0.001 0.000 0.327 119 Q C -0.728 175.305 176.000 0.056 0.000 0.937 119 Q CA -0.575 55.278 55.803 0.083 0.000 0.914 119 Q CB 0.385 29.155 28.738 0.054 0.000 1.339 119 Q HN 0.414 nan 8.270 nan 0.000 0.417 120 R N 0.286 120.821 120.500 0.058 0.000 2.537 120 R HA 0.375 4.715 4.340 0.001 0.000 0.280 120 R C -2.213 174.102 176.300 0.024 0.000 1.058 120 R CA -1.074 55.046 56.100 0.033 0.000 1.057 120 R CB -0.167 30.151 30.300 0.031 0.000 0.973 120 R HN 0.055 nan 8.270 nan 0.000 0.438 121 P HA 0.053 nan 4.420 nan 0.000 0.266 121 P C -0.931 176.376 177.300 0.012 0.000 1.195 121 P CA -0.029 63.079 63.100 0.012 0.000 0.768 121 P CB 0.982 32.687 31.700 0.008 0.000 0.838 122 T N -0.962 113.599 114.554 0.011 0.000 2.883 122 T HA 0.320 4.670 4.350 0.001 0.000 0.296 122 T C 0.802 175.507 174.700 0.007 0.000 1.117 122 T CA -0.954 61.152 62.100 0.010 0.000 1.006 122 T CB 1.043 69.917 68.868 0.010 0.000 1.191 122 T HN 0.203 nan 8.240 nan 0.000 0.508 123 L N 1.070 122.297 121.223 0.006 0.000 2.012 123 L HA -0.085 4.255 4.340 0.001 0.000 0.210 123 L C 2.722 179.595 176.870 0.004 0.000 1.073 123 L CA 2.488 57.330 54.840 0.004 0.000 0.748 123 L CB -0.493 41.568 42.059 0.004 0.000 0.891 123 L HN 1.079 nan 8.230 nan 0.000 0.431 124 T N -4.414 110.142 114.554 0.004 0.000 3.100 124 T HA 0.034 4.384 4.350 0.001 0.000 0.253 124 T C 1.717 176.419 174.700 0.004 0.000 1.118 124 T CA 0.470 62.572 62.100 0.003 0.000 1.058 124 T CB -0.074 68.796 68.868 0.003 0.000 0.953 124 T HN 0.391 nan 8.240 nan 0.000 0.515 125 G N 1.742 110.546 108.800 0.006 0.000 2.446 125 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 125 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 125 G C 1.714 176.618 174.900 0.007 0.000 1.168 125 G CA 0.672 45.776 45.100 0.007 0.000 0.771 125 G HN 0.548 nan 8.290 nan 0.000 0.551 126 R N 0.760 121.264 120.500 0.006 0.000 2.073 126 R HA -0.015 4.325 4.340 0.001 0.000 0.229 126 R C -0.073 176.229 176.300 0.004 0.000 1.120 126 R CA 1.131 57.235 56.100 0.006 0.000 0.967 126 R CB -0.624 29.679 30.300 0.006 0.000 0.862 126 R HN 0.287 nan 8.270 nan 0.000 0.436 127 P HA -0.190 nan 4.420 nan 0.000 0.214 127 P C 1.440 178.740 177.300 -0.000 0.000 1.163 127 P CA 1.739 64.840 63.100 0.001 0.000 0.889 127 P CB -0.309 31.391 31.700 0.000 0.000 0.790 128 I N -2.845 117.725 120.570 0.000 0.000 2.226 128 I HA -0.180 3.991 4.170 0.001 0.000 0.245 128 I C 2.164 178.281 176.117 0.000 0.000 1.100 128 I CA 1.983 63.282 61.300 -0.001 0.000 1.374 128 I CB -1.321 36.679 38.000 -0.000 0.000 1.057 128 I HN -0.181 nan 8.210 nan 0.000 0.413 129 A N 1.302 124.124 122.820 0.003 0.000 1.908 129 A HA -0.198 4.122 4.320 0.001 0.000 0.218 129 A C 2.294 179.881 177.584 0.004 0.000 1.181 129 A CA 1.968 54.008 52.037 0.005 0.000 0.627 129 A CB -0.772 18.233 19.000 0.008 0.000 0.818 129 A HN 0.625 nan 8.150 nan 0.000 0.445 130 E N -0.273 119.929 120.200 0.003 0.000 2.085 130 E HA -0.204 4.146 4.350 0.001 0.000 0.194 130 E C 1.921 178.521 176.600 -0.001 0.000 0.994 130 E CA 1.236 57.638 56.400 0.003 0.000 0.801 130 E CB -0.271 29.431 29.700 0.002 0.000 0.743 130 E HN 0.591 nan 8.360 nan 0.000 0.453 131 E N 0.236 120.434 120.200 -0.004 0.000 2.110 131 E HA -0.137 4.214 4.350 0.001 0.000 0.193 131 E C 2.049 178.643 176.600 -0.010 0.000 0.988 131 E CA 0.766 57.160 56.400 -0.009 0.000 0.804 131 E CB -0.090 29.603 29.700 -0.012 0.000 0.745 131 E HN 0.245 nan 8.360 nan 0.000 0.458 132 M N 0.240 119.836 119.600 -0.006 0.000 2.175 132 M HA -0.116 4.364 4.480 0.001 0.000 0.264 132 M C 2.164 178.464 176.300 -0.000 0.000 1.063 132 M CA 1.120 56.417 55.300 -0.005 0.000 1.119 132 M CB -0.745 31.855 32.600 -0.001 0.000 1.377 132 M HN 0.131 nan 8.290 nan 0.000 0.415 133 E N 0.242 120.444 120.200 0.004 0.000 2.077 133 E HA -0.150 4.200 4.350 0.001 0.000 0.193 133 E C 1.959 178.564 176.600 0.008 0.000 0.989 133 E CA 1.282 57.688 56.400 0.010 0.000 0.800 133 E CB 0.110 29.819 29.700 0.015 0.000 0.746 133 E HN 0.405 nan 8.360 nan 0.000 0.452 134 A N 0.843 123.663 122.820 0.000 0.000 1.873 134 A HA -0.193 4.127 4.320 0.001 0.000 0.218 134 A C 2.451 180.026 177.584 -0.014 0.000 1.193 134 A CA 1.711 53.745 52.037 -0.005 0.000 0.629 134 A CB -1.122 17.871 19.000 -0.011 0.000 0.826 134 A HN 0.299 nan 8.150 nan 0.000 0.447 135 V N -0.019 119.883 119.914 -0.021 0.000 2.343 135 V HA -0.226 3.894 4.120 0.001 0.000 0.247 135 V C 2.496 178.572 176.094 -0.031 0.000 1.051 135 V CA 2.179 64.458 62.300 -0.035 0.000 1.036 135 V CB -0.467 31.331 31.823 -0.041 0.000 0.654 135 V HN 0.583 nan 8.190 nan 0.000 0.451 136 L N -0.461 120.757 121.223 -0.008 0.000 2.046 136 L HA -0.155 4.186 4.340 0.001 0.000 0.208 136 L C 2.843 179.725 176.870 0.021 0.000 1.077 136 L CA 1.675 56.523 54.840 0.014 0.000 0.747 136 L CB -0.652 41.426 42.059 0.032 0.000 0.896 136 L HN 0.246 nan 8.230 nan 0.000 0.432 137 R N 0.097 120.610 120.500 0.021 0.000 2.090 137 R HA -0.117 4.223 4.340 0.001 0.000 0.228 137 R C 2.045 178.343 176.300 -0.002 0.000 1.110 137 R CA 1.075 57.195 56.100 0.032 0.000 0.973 137 R CB -0.388 29.931 30.300 0.032 0.000 0.869 137 R HN 0.524 nan 8.270 nan 0.000 0.440 138 E N 0.547 120.728 120.200 -0.032 0.000 2.077 138 E HA -0.191 4.159 4.350 0.001 0.000 0.193 138 E C 2.141 178.673 176.600 -0.114 0.000 0.989 138 E CA 0.955 57.318 56.400 -0.061 0.000 0.800 138 E CB -0.135 29.524 29.700 -0.067 0.000 0.746 138 E HN 0.212 nan 8.360 nan 0.000 0.452 139 R N 1.154 121.562 120.500 -0.153 0.000 2.092 139 R HA -0.170 4.171 4.340 0.001 0.000 0.231 139 R C 2.201 178.243 176.300 -0.431 0.000 1.119 139 R CA 1.416 57.320 56.100 -0.326 0.000 0.970 139 R CB 0.008 30.120 30.300 -0.314 0.000 0.864 139 R HN 0.146 nan 8.270 nan 0.000 0.440 140 E N -0.040 120.084 120.200 -0.127 0.000 2.058 140 E HA -0.221 4.129 4.350 0.001 0.000 0.194 140 E C 1.735 178.351 176.600 0.027 0.000 0.997 140 E CA 1.391 57.848 56.400 0.095 0.000 0.801 140 E CB -0.139 29.710 29.700 0.248 0.000 0.746 140 E HN 0.471 nan 8.360 nan 0.000 0.450 141 A N 0.699 123.508 122.820 -0.018 0.000 1.978 141 A HA -0.162 4.158 4.320 0.001 0.000 0.220 141 A C 2.136 179.671 177.584 -0.082 0.000 1.170 141 A CA 1.195 53.217 52.037 -0.024 0.000 0.636 141 A CB -0.507 18.479 19.000 -0.024 0.000 0.810 141 A HN 0.320 nan 8.150 nan 0.000 0.448 142 L N -2.432 118.687 121.223 -0.174 0.000 2.131 142 L HA -0.092 4.248 4.340 0.001 0.000 0.206 142 L C 2.477 179.220 176.870 -0.211 0.000 1.087 142 L CA 0.761 55.481 54.840 -0.200 0.000 0.767 142 L CB -0.603 41.298 42.059 -0.263 0.000 0.917 142 L HN 0.365 nan 8.230 nan 0.000 0.441 143 Y N 0.662 120.789 120.300 -0.288 0.000 2.128 143 Y HA -0.247 4.303 4.550 0.001 0.000 0.284 143 Y C 2.897 178.514 175.900 -0.472 0.000 1.154 143 Y CA 0.872 58.617 58.100 -0.591 0.000 1.149 143 Y CB -0.674 36.988 38.460 -1.330 0.000 0.976 143 Y HN 0.192 nan 8.280 nan 0.000 0.505 144 Q N -0.201 119.542 119.800 -0.095 0.000 2.124 144 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 144 Q C 1.875 177.878 176.000 0.006 0.000 0.977 144 Q CA 1.791 57.635 55.803 0.070 0.000 0.850 144 Q CB -0.579 28.228 28.738 0.115 0.000 0.901 144 Q HN 0.540 nan 8.270 nan 0.000 0.429 145 D N -0.036 120.341 120.400 -0.038 0.000 2.117 145 D HA -0.120 4.520 4.640 0.001 0.000 0.198 145 D C 1.782 178.035 176.300 -0.079 0.000 0.982 145 D CA 0.711 54.678 54.000 -0.054 0.000 0.828 145 D CB 0.163 40.926 40.800 -0.061 0.000 0.967 145 D HN 0.044 nan 8.370 nan 0.000 0.464 146 V N -0.143 119.719 119.914 -0.087 0.000 2.719 146 V HA 0.228 4.348 4.120 0.001 0.000 0.252 146 V C 0.831 176.827 176.094 -0.163 0.000 1.065 146 V CA 0.797 63.026 62.300 -0.117 0.000 1.086 146 V CB -0.472 31.300 31.823 -0.084 0.000 0.700 146 V HN 0.288 nan 8.190 nan 0.000 0.467 147 A N -0.920 121.852 122.820 -0.081 0.000 2.425 147 A HA 0.264 4.584 4.320 0.001 0.000 0.249 147 A C 0.671 178.148 177.584 -0.180 0.000 1.084 147 A CA 0.359 52.372 52.037 -0.040 0.000 0.781 147 A CB -0.100 18.988 19.000 0.146 0.000 1.019 147 A HN 0.704 nan 8.150 nan 0.000 0.490 148 H N 0.108 119.116 119.070 -0.103 0.000 2.431 148 H HA 0.163 4.719 4.556 0.000 0.000 0.295 148 H C -0.729 174.292 175.328 -0.511 0.000 1.038 148 H CA 1.549 57.361 56.048 -0.394 0.000 1.360 148 H CB 0.155 29.526 29.762 -0.653 0.000 1.433 148 H HN 0.674 nan 8.280 nan 0.000 0.536 149 Y N -0.441 119.987 120.300 0.213 0.000 2.477 149 Y HA 0.485 5.035 4.550 0.001 0.000 0.347 149 Y C -0.823 175.158 175.900 0.135 0.000 0.981 149 Y CA -1.411 56.775 58.100 0.144 0.000 1.033 149 Y CB 1.745 40.279 38.460 0.123 0.000 1.245 149 Y HN -0.299 nan 8.280 nan 0.000 0.455 150 V N 3.818 123.872 119.914 0.234 0.000 2.487 150 V HA 0.707 4.827 4.120 0.001 0.000 0.298 150 V C -0.726 175.392 176.094 0.040 0.000 1.028 150 V CA -0.915 61.454 62.300 0.115 0.000 0.860 150 V CB 1.688 33.537 31.823 0.044 0.000 0.991 150 V HN 0.618 nan 8.190 nan 0.000 0.427 151 V N 0.454 120.372 119.914 0.007 0.000 2.680 151 V HA 0.650 4.771 4.120 0.001 0.000 0.309 151 V C -0.359 175.735 176.094 0.000 0.000 1.052 151 V CA -0.766 61.535 62.300 0.002 0.000 0.908 151 V CB 1.991 33.823 31.823 0.016 0.000 1.001 151 V HN 0.758 nan 8.190 nan 0.000 0.431 152 D N 3.603 124.021 120.400 0.031 0.000 2.349 152 D HA 0.338 4.978 4.640 0.001 0.000 0.266 152 D C 0.937 177.255 176.300 0.029 0.000 1.293 152 D CA 0.620 54.673 54.000 0.089 0.000 0.926 152 D CB 1.485 42.335 40.800 0.084 0.000 1.090 152 D HN 0.942 nan 8.370 nan 0.000 0.502 153 A N 3.022 125.839 122.820 -0.005 0.000 2.278 153 A HA 0.010 4.330 4.320 0.001 0.000 0.212 153 A C 1.616 179.173 177.584 -0.045 0.000 1.213 153 A CA 0.551 52.565 52.037 -0.039 0.000 0.840 153 A CB -0.349 18.610 19.000 -0.068 0.000 0.866 153 A HN 0.575 nan 8.150 nan 0.000 0.489 154 T N -2.565 111.967 114.554 -0.036 0.000 3.144 154 T HA 0.197 4.548 4.350 0.001 0.000 0.249 154 T C 0.554 175.245 174.700 -0.014 0.000 1.089 154 T CA -0.123 61.956 62.100 -0.034 0.000 0.989 154 T CB -0.217 68.630 68.868 -0.036 0.000 0.992 154 T HN 0.539 nan 8.240 nan 0.000 0.540 155 Q N 1.678 121.474 119.800 -0.008 0.000 2.212 155 Q HA 0.438 4.778 4.340 0.001 0.000 0.238 155 Q C -2.654 173.339 176.000 -0.011 0.000 0.955 155 Q CA -2.475 53.325 55.803 -0.006 0.000 0.906 155 Q CB 0.542 29.279 28.738 -0.002 0.000 1.215 155 Q HN 0.195 nan 8.270 nan 0.000 0.478 156 P HA 0.064 nan 4.420 nan 0.000 0.274 156 P C -2.155 175.136 177.300 -0.016 0.000 1.231 156 P CA -1.184 61.908 63.100 -0.014 0.000 0.790 156 P CB 0.195 31.887 31.700 -0.012 0.000 0.951 157 P HA -0.257 nan 4.420 nan 0.000 0.216 157 P C 1.221 178.507 177.300 -0.023 0.000 1.154 157 P CA 2.066 65.153 63.100 -0.022 0.000 0.865 157 P CB -0.358 31.325 31.700 -0.029 0.000 0.789 158 A N -0.259 122.547 122.820 -0.023 0.000 1.930 158 A HA -0.060 4.260 4.320 0.001 0.000 0.217 158 A C 2.296 179.867 177.584 -0.021 0.000 1.175 158 A CA 1.935 53.958 52.037 -0.023 0.000 0.627 158 A CB -1.477 17.510 19.000 -0.021 0.000 0.815 158 A HN 0.213 nan 8.150 nan 0.000 0.443 159 A N -0.340 122.469 122.820 -0.018 0.000 2.014 159 A HA 0.078 4.398 4.320 0.001 0.000 0.218 159 A C 2.017 179.591 177.584 -0.017 0.000 1.163 159 A CA 1.170 53.197 52.037 -0.017 0.000 0.652 159 A CB -0.492 18.501 19.000 -0.012 0.000 0.808 159 A HN 0.503 nan 8.150 nan 0.000 0.449 160 I N -0.783 119.777 120.570 -0.016 0.000 2.233 160 I HA -0.158 4.012 4.170 0.001 0.000 0.243 160 I C 2.274 178.379 176.117 -0.020 0.000 1.093 160 I CA 0.822 62.113 61.300 -0.014 0.000 1.380 160 I CB -0.375 37.619 38.000 -0.009 0.000 1.067 160 I HN 0.113 nan 8.210 nan 0.000 0.413 161 V N 0.766 120.666 119.914 -0.024 0.000 2.332 161 V HA -0.357 3.763 4.120 0.001 0.000 0.248 161 V C 2.713 178.783 176.094 -0.041 0.000 1.055 161 V CA 2.142 64.423 62.300 -0.031 0.000 1.038 161 V CB -0.595 31.208 31.823 -0.033 0.000 0.651 161 V HN 0.733 nan 8.190 nan 0.000 0.450 162 C N 0.241 119.519 119.300 -0.036 0.000 2.453 162 C HA -0.171 4.290 4.460 0.001 0.000 0.277 162 C C 2.778 177.740 174.990 -0.045 0.000 1.262 162 C CA 1.668 60.663 59.018 -0.039 0.000 1.718 162 C CB -0.852 26.870 27.740 -0.031 0.000 2.031 162 C HN 0.731 nan 8.230 nan 0.000 0.480 163 E N 0.063 120.239 120.200 -0.040 0.000 2.085 163 E HA -0.200 4.150 4.350 0.001 0.000 0.194 163 E C 2.201 178.759 176.600 -0.069 0.000 0.994 163 E CA 1.479 57.853 56.400 -0.044 0.000 0.801 163 E CB -0.283 29.399 29.700 -0.030 0.000 0.743 163 E HN 0.771 nan 8.360 nan 0.000 0.453 164 L N 0.095 121.276 121.223 -0.070 0.000 2.093 164 L HA -0.172 4.168 4.340 0.001 0.000 0.208 164 L C 2.624 179.410 176.870 -0.139 0.000 1.085 164 L CA 0.665 55.441 54.840 -0.107 0.000 0.755 164 L CB -0.271 41.748 42.059 -0.067 0.000 0.904 164 L HN 0.343 nan 8.230 nan 0.000 0.435 165 M N -0.586 118.953 119.600 -0.102 0.000 2.159 165 M HA -0.205 4.276 4.480 0.001 0.000 0.263 165 M C 2.652 178.890 176.300 -0.104 0.000 1.063 165 M CA 2.235 57.474 55.300 -0.101 0.000 1.110 165 M CB -1.368 31.185 32.600 -0.078 0.000 1.374 165 M HN 0.414 nan 8.290 nan 0.000 0.411 166 Q N 0.070 119.814 119.800 -0.092 0.000 1.969 166 Q HA -0.103 4.237 4.340 0.001 0.000 0.198 166 Q C 2.097 178.029 176.000 -0.114 0.000 0.978 166 Q CA 2.204 57.957 55.803 -0.083 0.000 0.830 166 Q CB -1.703 26.999 28.738 -0.059 0.000 0.896 166 Q HN 0.518 nan 8.270 nan 0.000 0.431 167 T N 1.080 115.550 114.554 -0.140 0.000 2.649 167 T HA -0.198 4.153 4.350 0.001 0.000 0.268 167 T C 1.860 176.343 174.700 -0.361 0.000 1.036 167 T CA 2.125 64.102 62.100 -0.205 0.000 1.157 167 T CB -0.313 68.427 68.868 -0.213 0.000 0.861 167 T HN 0.601 nan 8.240 nan 0.000 0.445 168 M N -0.516 118.819 119.600 -0.442 0.000 2.495 168 M HA 0.303 4.783 4.480 0.001 0.000 0.237 168 M C 0.146 176.324 176.300 -0.202 0.000 1.131 168 M CA 0.204 55.208 55.300 -0.492 0.000 1.032 168 M CB 0.325 32.626 32.600 -0.498 0.000 1.513 168 M HN -0.010 nan 8.290 nan 0.000 0.488 169 R N 1.288 121.697 120.500 -0.151 0.000 3.022 169 R HA -0.091 4.250 4.340 0.001 0.000 0.268 169 R C -1.534 174.719 176.300 -0.077 0.000 0.964 169 R CA 0.006 56.053 56.100 -0.088 0.000 0.653 169 R CB -1.258 29.010 30.300 -0.054 0.000 1.382 169 R HN 0.177 nan 8.270 nan 0.000 0.428 170 L N 0.000 121.172 121.223 -0.085 0.000 2.949 170 L HA 0.000 4.340 4.340 0.001 0.000 0.249 170 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 170 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502