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 1ras_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETAAAKFERQ HMDSSTSAAS SSNYcNQMMK SRNLTKDRcK PVNTFVHESL DATA SEQUENCE ADVQAVcSQK NVAcKNGQTN cYQSYSTMSI TDcRETGSSK YPNcAYKTTQ DATA SEQUENCE ANKHIIVAcE GNPYVPVHFD ASV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.619 176.600 0.032 0.000 1.382 2 E CA 0.000 56.416 56.400 0.026 0.000 0.976 2 E CB 0.000 29.717 29.700 0.028 0.000 0.812 3 T N 0.327 114.902 114.554 0.036 0.000 2.860 3 T HA 0.444 4.797 4.350 0.005 0.000 0.299 3 T C 1.330 176.061 174.700 0.053 0.000 1.045 3 T CA 0.175 62.297 62.100 0.038 0.000 1.071 3 T CB 1.491 70.380 68.868 0.035 0.000 0.985 3 T HN 0.537 nan 8.240 nan 0.000 0.537 4 A N 1.992 124.841 122.820 0.049 0.000 1.883 4 A HA 0.107 4.431 4.320 0.005 0.000 0.217 4 A C 2.708 180.351 177.584 0.098 0.000 1.186 4 A CA 2.082 54.158 52.037 0.065 0.000 0.624 4 A CB -1.607 17.417 19.000 0.040 0.000 0.822 4 A HN 1.325 nan 8.150 nan 0.000 0.444 5 A N -0.309 122.555 122.820 0.073 0.000 1.902 5 A HA 0.144 4.467 4.320 0.005 0.000 0.217 5 A C 2.506 180.184 177.584 0.157 0.000 1.181 5 A CA 2.198 54.293 52.037 0.097 0.000 0.623 5 A CB -1.010 18.019 19.000 0.048 0.000 0.818 5 A HN 1.116 nan 8.150 nan 0.000 0.443 6 A N -0.349 122.537 122.820 0.110 0.000 1.933 6 A HA -0.151 4.172 4.320 0.005 0.000 0.218 6 A C 2.129 179.776 177.584 0.104 0.000 1.175 6 A CA 1.961 54.056 52.037 0.097 0.000 0.628 6 A CB -0.421 18.615 19.000 0.061 0.000 0.814 6 A HN 0.564 nan 8.150 nan 0.000 0.444 7 K N -1.450 119.019 120.400 0.114 0.000 2.057 7 K HA -0.149 4.174 4.320 0.005 0.000 0.206 7 K C 1.804 178.490 176.600 0.142 0.000 1.050 7 K CA 1.561 57.909 56.287 0.100 0.000 0.935 7 K CB -0.341 32.217 32.500 0.097 0.000 0.715 7 K HN 0.397 nan 8.250 nan 0.000 0.439 8 F N 2.305 122.312 119.950 0.095 0.000 2.095 8 F HA -0.203 4.327 4.527 0.006 0.000 0.298 8 F C 1.802 177.686 175.800 0.140 0.000 1.104 8 F CA 1.931 60.032 58.000 0.169 0.000 1.232 8 F CB -0.128 38.950 39.000 0.130 0.000 0.987 8 F HN 0.138 nan 8.300 nan 0.000 0.475 9 E N -0.069 120.245 120.200 0.189 0.000 2.058 9 E HA -0.280 4.073 4.350 0.005 0.000 0.194 9 E C 2.366 178.935 176.600 -0.053 0.000 0.997 9 E CA 1.449 57.886 56.400 0.062 0.000 0.801 9 E CB -0.343 29.436 29.700 0.133 0.000 0.746 9 E HN 0.395 nan 8.360 nan 0.000 0.450 10 R N 0.904 121.384 120.500 -0.033 0.000 2.073 10 R HA -0.174 4.169 4.340 0.005 0.000 0.234 10 R C 2.095 178.315 176.300 -0.134 0.000 1.134 10 R CA 1.663 57.732 56.100 -0.052 0.000 0.952 10 R CB 0.038 30.320 30.300 -0.029 0.000 0.850 10 R HN 0.219 nan 8.270 nan 0.000 0.433 11 Q N -1.548 118.089 119.800 -0.271 0.000 2.389 11 Q HA -0.060 4.283 4.340 0.005 0.000 0.204 11 Q C 0.789 176.096 176.000 -1.156 0.000 0.944 11 Q CA 0.707 56.141 55.803 -0.615 0.000 0.908 11 Q CB 0.483 28.843 28.738 -0.629 0.000 1.002 11 Q HN 0.575 nan 8.270 nan 0.000 0.493 12 H N -1.860 116.878 119.070 -0.554 0.000 3.360 12 H HA 0.240 4.799 4.556 0.006 0.000 0.262 12 H C 0.009 175.133 175.328 -0.340 0.000 1.149 12 H CA -0.033 55.604 56.048 -0.685 0.000 1.181 12 H CB 0.957 30.072 29.762 -1.077 0.000 1.564 12 H HN 0.095 nan 8.280 nan 0.000 0.565 13 M N 1.460 120.998 119.600 -0.103 0.000 2.157 13 M HA 0.197 4.680 4.480 0.005 0.000 0.354 13 M C -0.437 175.883 176.300 0.034 0.000 1.170 13 M CA -0.159 55.135 55.300 -0.009 0.000 1.060 13 M CB 1.442 34.050 32.600 0.013 0.000 1.615 13 M HN -0.014 nan 8.290 nan 0.000 0.460 14 D N 1.251 121.639 120.400 -0.020 0.000 2.621 14 D HA 0.289 4.932 4.640 0.005 0.000 0.274 14 D C -0.115 176.186 176.300 0.001 0.000 1.215 14 D CA -0.050 53.921 54.000 -0.049 0.000 0.810 14 D CB 0.701 41.429 40.800 -0.119 0.000 1.248 14 D HN 0.407 nan 8.370 nan 0.000 0.517 15 S N -0.337 115.385 115.700 0.037 0.000 2.603 15 S HA -0.057 4.416 4.470 0.005 0.000 0.220 15 S C 1.847 176.492 174.600 0.075 0.000 0.967 15 S CA 0.450 58.691 58.200 0.068 0.000 0.920 15 S CB 0.109 63.343 63.200 0.056 0.000 0.773 15 S HN 0.518 nan 8.310 nan 0.000 0.529 16 S N 1.426 117.169 115.700 0.072 0.000 2.527 16 S HA 0.011 4.484 4.470 0.005 0.000 0.222 16 S C 0.871 175.515 174.600 0.073 0.000 0.985 16 S CA 0.313 58.547 58.200 0.058 0.000 0.921 16 S CB -0.334 62.886 63.200 0.034 0.000 0.772 16 S HN 0.504 nan 8.310 nan 0.000 0.529 17 T N -0.853 113.780 114.554 0.132 0.000 2.900 17 T HA 0.581 4.935 4.350 0.005 0.000 0.295 17 T C 0.709 175.448 174.700 0.066 0.000 1.044 17 T CA -0.140 62.014 62.100 0.090 0.000 0.995 17 T CB 1.777 70.696 68.868 0.085 0.000 1.072 17 T HN 0.127 nan 8.240 nan 0.000 0.473 18 S N 0.806 116.462 115.700 -0.072 0.000 2.461 18 S HA 0.515 4.988 4.470 0.005 0.000 0.228 18 S C 0.871 175.248 174.600 -0.373 0.000 1.005 18 S CA 0.120 58.252 58.200 -0.115 0.000 0.942 18 S CB -0.410 62.744 63.200 -0.076 0.000 0.776 18 S HN 1.712 nan 8.310 nan 0.000 0.514 19 A N -0.020 122.415 122.820 -0.641 0.000 2.569 19 A HA 0.693 5.016 4.320 0.005 0.000 0.292 19 A C -0.490 176.643 177.584 -0.752 0.000 1.032 19 A CA -0.566 50.921 52.037 -0.916 0.000 0.669 19 A CB -0.143 18.597 19.000 -0.432 0.000 1.290 19 A HN 1.153 nan 8.150 nan 0.000 0.422 20 A N 1.081 123.410 122.820 -0.819 0.000 2.567 20 A HA 0.450 4.773 4.320 0.005 0.000 0.240 20 A C 1.466 178.859 177.584 -0.319 0.000 1.053 20 A CA 0.692 52.270 52.037 -0.763 0.000 0.755 20 A CB -0.387 18.181 19.000 -0.720 0.000 0.978 20 A HN 2.119 nan 8.150 nan 0.000 0.507 21 S N 2.197 117.803 115.700 -0.156 0.000 2.338 21 S HA 0.039 4.512 4.470 0.005 0.000 0.218 21 S C 1.087 175.670 174.600 -0.029 0.000 1.032 21 S CA 1.003 59.169 58.200 -0.056 0.000 0.999 21 S CB -0.672 62.542 63.200 0.023 0.000 0.905 21 S HN 1.785 nan 8.310 nan 0.000 0.439 22 S N 0.452 116.164 115.700 0.020 0.000 2.851 22 S HA 0.552 5.025 4.470 0.005 0.000 0.313 22 S C 0.864 175.500 174.600 0.060 0.000 1.163 22 S CA -0.070 58.148 58.200 0.029 0.000 0.850 22 S CB 1.073 64.294 63.200 0.036 0.000 1.245 22 S HN 0.493 nan 8.310 nan 0.000 0.558 23 S N 0.112 115.843 115.700 0.052 0.000 2.481 23 S HA -0.028 4.445 4.470 0.005 0.000 0.231 23 S C 0.809 175.464 174.600 0.091 0.000 0.996 23 S CA 1.004 59.245 58.200 0.068 0.000 0.942 23 S CB -1.073 62.156 63.200 0.049 0.000 0.768 23 S HN 0.727 nan 8.310 nan 0.000 0.520 24 N N -0.042 118.707 118.700 0.081 0.000 2.336 24 N HA 0.174 4.918 4.740 0.005 0.000 0.189 24 N C 0.981 176.533 175.510 0.069 0.000 1.113 24 N CA 0.097 53.187 53.050 0.067 0.000 0.858 24 N CB -0.224 38.283 38.487 0.033 0.000 0.970 24 N HN 0.482 nan 8.380 nan 0.000 0.471 25 Y N 0.996 121.284 120.300 -0.021 0.000 2.081 25 Y HA -0.383 4.171 4.550 0.006 0.000 0.280 25 Y C 2.058 177.908 175.900 -0.082 0.000 1.163 25 Y CA 1.525 59.591 58.100 -0.057 0.000 1.135 25 Y CB -0.504 37.927 38.460 -0.048 0.000 0.970 25 Y HN 0.112 nan 8.280 nan 0.000 0.498 26 c N 0.883 119.535 118.600 0.086 0.000 2.429 26 c HA -0.189 4.384 4.570 0.005 0.000 0.277 26 c C 2.538 176.531 174.090 -0.162 0.000 1.262 26 c CA 1.299 57.602 56.329 -0.042 0.000 1.733 26 c CB -1.407 41.187 42.510 0.139 0.000 2.010 26 c HN 0.649 nan 8.230 nan 0.000 0.483 27 N N 0.784 119.477 118.700 -0.012 0.000 2.069 27 N HA -0.156 4.587 4.740 0.005 0.000 0.191 27 N C 1.777 177.231 175.510 -0.093 0.000 1.031 27 N CA 1.470 54.538 53.050 0.030 0.000 0.852 27 N CB -0.533 37.999 38.487 0.076 0.000 1.018 27 N HN 0.668 nan 8.380 nan 0.000 0.423 28 Q N -0.325 119.375 119.800 -0.166 0.000 2.046 28 Q HA 0.063 4.407 4.340 0.005 0.000 0.200 28 Q C 2.024 177.837 176.000 -0.312 0.000 0.975 28 Q CA 0.970 56.646 55.803 -0.212 0.000 0.836 28 Q CB -0.028 28.582 28.738 -0.214 0.000 0.896 28 Q HN 0.300 nan 8.270 nan 0.000 0.428 29 M N -0.260 119.026 119.600 -0.524 0.000 2.175 29 M HA -0.068 4.415 4.480 0.005 0.000 0.264 29 M C 2.056 178.150 176.300 -0.343 0.000 1.063 29 M CA 1.187 56.098 55.300 -0.649 0.000 1.119 29 M CB -0.512 31.280 32.600 -1.347 0.000 1.377 29 M HN 0.322 nan 8.290 nan 0.000 0.415 30 M N -0.145 119.289 119.600 -0.276 0.000 2.175 30 M HA -0.151 4.332 4.480 0.005 0.000 0.264 30 M C 1.996 178.228 176.300 -0.115 0.000 1.063 30 M CA 1.449 56.628 55.300 -0.202 0.000 1.119 30 M CB -1.081 31.201 32.600 -0.530 0.000 1.377 30 M HN 0.254 nan 8.290 nan 0.000 0.415 31 K N 0.405 120.736 120.400 -0.114 0.000 2.007 31 K HA -0.089 4.234 4.320 0.005 0.000 0.206 31 K C 2.157 178.716 176.600 -0.068 0.000 1.047 31 K CA 1.837 58.088 56.287 -0.060 0.000 0.937 31 K CB -0.160 32.307 32.500 -0.056 0.000 0.718 31 K HN 0.376 nan 8.250 nan 0.000 0.438 32 S N 0.699 116.334 115.700 -0.108 0.000 2.447 32 S HA -0.050 4.424 4.470 0.005 0.000 0.233 32 S C 1.613 176.164 174.600 -0.081 0.000 1.006 32 S CA 0.718 58.858 58.200 -0.100 0.000 0.957 32 S CB -0.035 63.086 63.200 -0.132 0.000 0.773 32 S HN 0.128 nan 8.310 nan 0.000 0.507 33 R N 1.648 122.103 120.500 -0.076 0.000 2.334 33 R HA 0.283 4.626 4.340 0.005 0.000 0.220 33 R C 0.065 176.346 176.300 -0.031 0.000 0.917 33 R CA -0.060 56.016 56.100 -0.040 0.000 1.073 33 R CB -1.175 29.133 30.300 0.013 0.000 1.056 33 R HN 0.501 nan 8.270 nan 0.000 0.506 34 N N 0.760 119.444 118.700 -0.027 0.000 2.747 34 N HA -0.179 4.564 4.740 0.005 0.000 0.249 34 N C 0.177 175.685 175.510 -0.002 0.000 1.107 34 N CA 0.499 53.544 53.050 -0.008 0.000 0.707 34 N CB -1.263 37.220 38.487 -0.007 0.000 1.054 34 N HN 0.272 nan 8.380 nan 0.000 0.555 35 L N -0.118 121.099 121.223 -0.010 0.000 2.611 35 L HA 0.080 4.423 4.340 0.005 0.000 0.229 35 L C 1.691 178.594 176.870 0.056 0.000 1.137 35 L CA 1.102 55.938 54.840 -0.007 0.000 0.901 35 L CB -0.012 42.010 42.059 -0.062 0.000 1.098 35 L HN 0.243 nan 8.230 nan 0.000 0.456 36 T N -6.026 108.583 114.554 0.092 0.000 3.252 36 T HA 0.157 4.510 4.350 0.005 0.000 0.286 36 T C 1.409 176.264 174.700 0.258 0.000 1.013 36 T CA -0.509 61.708 62.100 0.194 0.000 0.914 36 T CB 0.321 69.303 68.868 0.190 0.000 1.131 36 T HN -0.117 nan 8.240 nan 0.000 0.529 37 K N 2.006 122.495 120.400 0.148 0.000 1.985 37 K HA -0.043 4.280 4.320 0.005 0.000 0.210 37 K C 1.007 177.684 176.600 0.129 0.000 1.047 37 K CA 1.670 58.038 56.287 0.135 0.000 0.932 37 K CB -0.120 32.415 32.500 0.058 0.000 0.716 37 K HN 0.437 nan 8.250 nan 0.000 0.439 38 D N -0.372 120.000 120.400 -0.047 0.000 2.479 38 D HA 0.018 4.662 4.640 0.005 0.000 0.216 38 D C 0.156 176.051 176.300 -0.675 0.000 1.110 38 D CA 0.145 53.956 54.000 -0.315 0.000 0.841 38 D CB 0.928 41.626 40.800 -0.171 0.000 1.040 38 D HN 0.149 nan 8.370 nan 0.000 0.505 39 R N -0.299 119.982 120.500 -0.365 0.000 2.692 39 R HA 0.360 4.704 4.340 0.005 0.000 0.269 39 R C -1.204 175.147 176.300 0.086 0.000 1.030 39 R CA -0.708 55.250 56.100 -0.237 0.000 0.882 39 R CB -0.173 30.043 30.300 -0.140 0.000 1.250 39 R HN -0.208 nan 8.270 nan 0.000 0.465 40 c N 2.082 120.785 118.600 0.170 0.000 2.322 40 c HA 0.298 4.872 4.570 0.005 0.000 0.343 40 c C 0.878 175.081 174.090 0.188 0.000 1.190 40 c CA -0.477 55.994 56.329 0.237 0.000 1.704 40 c CB -0.531 42.080 42.510 0.169 0.000 2.293 40 c HN 0.641 nan 8.230 nan 0.000 0.523 41 K N 5.494 126.018 120.400 0.207 0.000 2.416 41 K HA 0.072 4.395 4.320 0.005 0.000 0.283 41 K C -1.443 175.300 176.600 0.239 0.000 1.037 41 K CA -0.683 55.693 56.287 0.148 0.000 0.995 41 K CB 0.912 33.458 32.500 0.078 0.000 0.938 41 K HN 0.327 nan 8.250 nan 0.000 0.475 42 P HA -0.087 nan 4.420 nan 0.000 0.216 42 P C -0.238 177.180 177.300 0.197 0.000 1.153 42 P CA 0.563 63.750 63.100 0.145 0.000 0.844 42 P CB 0.255 32.001 31.700 0.077 0.000 0.787 43 V N -0.611 119.390 119.914 0.144 0.000 2.789 43 V HA 0.548 4.672 4.120 0.005 0.000 0.311 43 V C -0.738 175.377 176.094 0.034 0.000 1.073 43 V CA -0.601 61.768 62.300 0.114 0.000 0.921 43 V CB 1.844 33.722 31.823 0.092 0.000 1.009 43 V HN -0.016 nan 8.190 nan 0.000 0.426 44 N N 0.879 119.555 118.700 -0.040 0.000 2.431 44 N HA 0.536 5.279 4.740 0.005 0.000 0.275 44 N C -1.292 174.017 175.510 -0.335 0.000 1.091 44 N CA -0.296 52.621 53.050 -0.222 0.000 0.922 44 N CB 2.260 40.513 38.487 -0.390 0.000 1.666 44 N HN 0.662 nan 8.380 nan 0.000 0.484 45 T N 2.659 116.944 114.554 -0.448 0.000 2.779 45 T HA 0.481 4.835 4.350 0.005 0.000 0.280 45 T C -0.848 173.441 174.700 -0.684 0.000 0.987 45 T CA -0.175 61.598 62.100 -0.545 0.000 0.966 45 T CB 0.122 68.501 68.868 -0.814 0.000 0.933 45 T HN 0.229 nan 8.240 nan 0.000 0.442 46 F N 1.979 121.777 119.950 -0.253 0.000 2.404 46 F HA 0.509 5.039 4.527 0.005 0.000 0.339 46 F C 0.221 175.821 175.800 -0.334 0.000 1.105 46 F CA -0.963 56.872 58.000 -0.275 0.000 1.087 46 F CB 1.205 40.114 39.000 -0.151 0.000 1.143 46 F HN 0.190 nan 8.300 nan 0.000 0.491 47 V N 3.695 123.523 119.914 -0.143 0.000 2.370 47 V HA 0.226 4.350 4.120 0.005 0.000 0.283 47 V C -0.114 175.871 176.094 -0.183 0.000 1.023 47 V CA -0.819 61.426 62.300 -0.091 0.000 0.857 47 V CB 0.926 32.779 31.823 0.050 0.000 0.985 47 V HN 0.649 nan 8.190 nan 0.000 0.443 48 H N 4.353 123.462 119.070 0.065 0.000 2.508 48 H HA 0.512 5.071 4.556 0.005 0.000 0.224 48 H C -0.460 174.893 175.328 0.041 0.000 1.723 48 H CA -0.276 55.797 56.048 0.041 0.000 1.251 48 H CB 0.596 30.355 29.762 -0.005 0.000 1.627 48 H HN 0.638 nan 8.280 nan 0.000 0.543 49 E N 0.894 121.165 120.200 0.118 0.000 2.446 49 E HA 0.178 4.531 4.350 0.005 0.000 0.276 49 E C -0.156 176.494 176.600 0.082 0.000 0.969 49 E CA -0.757 55.702 56.400 0.097 0.000 0.800 49 E CB 1.878 31.635 29.700 0.094 0.000 1.341 49 E HN 0.407 nan 8.360 nan 0.000 0.460 50 S N 0.155 115.898 115.700 0.071 0.000 2.579 50 S HA 0.049 4.522 4.470 0.005 0.000 0.275 50 S C 1.232 175.876 174.600 0.072 0.000 1.345 50 S CA -0.517 57.721 58.200 0.063 0.000 1.031 50 S CB 0.608 63.839 63.200 0.051 0.000 0.892 50 S HN 0.531 nan 8.310 nan 0.000 0.529 51 L N 2.692 123.958 121.223 0.071 0.000 2.013 51 L HA -0.031 4.312 4.340 0.005 0.000 0.212 51 L C 2.676 179.588 176.870 0.069 0.000 1.073 51 L CA 2.551 57.442 54.840 0.085 0.000 0.753 51 L CB -1.706 40.399 42.059 0.077 0.000 0.890 51 L HN 0.974 nan 8.230 nan 0.000 0.432 52 A N -0.872 121.979 122.820 0.051 0.000 1.917 52 A HA -0.269 4.054 4.320 0.005 0.000 0.219 52 A C 2.000 179.604 177.584 0.034 0.000 1.182 52 A CA 2.118 54.176 52.037 0.036 0.000 0.633 52 A CB -0.927 18.092 19.000 0.031 0.000 0.819 52 A HN 0.567 nan 8.150 nan 0.000 0.448 53 D N -0.621 119.806 120.400 0.045 0.000 2.178 53 D HA -0.060 4.583 4.640 0.005 0.000 0.202 53 D C 2.027 178.355 176.300 0.046 0.000 0.974 53 D CA 1.265 55.293 54.000 0.046 0.000 0.841 53 D CB -0.263 40.571 40.800 0.055 0.000 0.953 53 D HN 0.259 nan 8.370 nan 0.000 0.478 54 V N 0.674 120.630 119.914 0.070 0.000 2.323 54 V HA -0.198 3.925 4.120 0.005 0.000 0.244 54 V C 2.430 178.534 176.094 0.017 0.000 1.041 54 V CA 1.318 63.671 62.300 0.088 0.000 1.025 54 V CB -0.519 31.417 31.823 0.189 0.000 0.656 54 V HN 0.154 nan 8.190 nan 0.000 0.451 55 Q N 0.130 119.936 119.800 0.010 0.000 2.152 55 Q HA -0.226 4.117 4.340 0.005 0.000 0.206 55 Q C 2.364 178.317 176.000 -0.077 0.000 0.985 55 Q CA 1.844 57.618 55.803 -0.048 0.000 0.863 55 Q CB -0.448 28.279 28.738 -0.019 0.000 0.904 55 Q HN 0.674 nan 8.270 nan 0.000 0.422 56 A N 0.294 123.086 122.820 -0.046 0.000 2.070 56 A HA -0.121 4.203 4.320 0.005 0.000 0.220 56 A C 2.231 179.746 177.584 -0.116 0.000 1.159 56 A CA 1.040 53.042 52.037 -0.059 0.000 0.656 56 A CB -0.467 18.523 19.000 -0.016 0.000 0.800 56 A HN 0.225 nan 8.150 nan 0.000 0.453 57 V N -0.850 118.991 119.914 -0.121 0.000 2.594 57 V HA -0.313 3.810 4.120 0.005 0.000 0.253 57 V C 2.338 178.266 176.094 -0.277 0.000 1.069 57 V CA 1.797 63.999 62.300 -0.163 0.000 1.082 57 V CB -1.212 30.555 31.823 -0.094 0.000 0.680 57 V HN 0.716 nan 8.190 nan 0.000 0.469 58 c N -0.043 118.343 118.600 -0.355 0.000 2.443 58 c HA -0.053 4.521 4.570 0.005 0.000 0.290 58 c C 2.429 176.048 174.090 -0.785 0.000 1.476 58 c CA 1.060 56.983 56.329 -0.676 0.000 1.772 58 c CB -1.444 40.771 42.510 -0.492 0.000 1.714 58 c HN 0.561 nan 8.230 nan 0.000 0.562 59 S N -0.565 114.883 115.700 -0.420 0.000 2.578 59 S HA 0.101 4.574 4.470 0.005 0.000 0.231 59 S C 0.844 175.339 174.600 -0.175 0.000 0.994 59 S CA -0.128 57.925 58.200 -0.245 0.000 0.956 59 S CB 0.188 63.326 63.200 -0.102 0.000 0.870 59 S HN 0.700 nan 8.310 nan 0.000 0.494 60 Q N 1.104 120.744 119.800 -0.267 0.000 2.931 60 Q HA 0.353 4.696 4.340 0.005 0.000 0.198 60 Q C -0.015 175.913 176.000 -0.121 0.000 1.137 60 Q CA -0.678 54.840 55.803 -0.475 0.000 0.590 60 Q CB 0.102 28.300 28.738 -0.900 0.000 4.856 60 Q HN -0.087 nan 8.270 nan 0.000 0.348 61 K N 2.170 122.461 120.400 -0.182 0.000 2.349 61 K HA 0.031 4.354 4.320 0.005 0.000 0.288 61 K C -0.552 176.085 176.600 0.061 0.000 1.058 61 K CA 0.216 56.550 56.287 0.077 0.000 0.953 61 K CB 0.068 32.627 32.500 0.098 0.000 0.997 61 K HN 0.401 nan 8.250 nan 0.000 0.477 62 N N 3.837 122.546 118.700 0.016 0.000 2.458 62 N HA 0.239 4.982 4.740 0.005 0.000 0.270 62 N C -0.804 174.574 175.510 -0.220 0.000 1.102 62 N CA -0.320 52.550 53.050 -0.301 0.000 0.967 62 N CB 0.595 38.961 38.487 -0.202 0.000 1.078 62 N HN 0.354 nan 8.380 nan 0.000 0.471 63 V N 0.029 119.767 119.914 -0.293 0.000 3.182 63 V HA 0.830 4.953 4.120 0.005 0.000 0.308 63 V C -0.297 175.682 176.094 -0.192 0.000 1.240 63 V CA -1.215 60.974 62.300 -0.184 0.000 1.063 63 V CB 0.887 32.624 31.823 -0.145 0.000 1.076 63 V HN 0.690 nan 8.190 nan 0.000 0.446 64 A N -0.001 122.743 122.820 -0.127 0.000 2.322 64 A HA 0.685 5.008 4.320 0.005 0.000 0.269 64 A C 0.237 177.762 177.584 -0.098 0.000 1.094 64 A CA -0.208 51.767 52.037 -0.104 0.000 0.807 64 A CB 0.285 19.243 19.000 -0.070 0.000 1.047 64 A HN 1.178 nan 8.150 nan 0.000 0.487 65 c N 1.168 119.720 118.600 -0.080 0.000 2.443 65 c HA 0.363 4.936 4.570 0.005 0.000 0.369 65 c C 2.055 176.126 174.090 -0.033 0.000 1.241 65 c CA -0.210 56.085 56.329 -0.056 0.000 2.413 65 c CB 1.051 43.543 42.510 -0.030 0.000 2.451 65 c HN 1.120 nan 8.230 nan 0.000 0.595 66 K N 2.670 123.060 120.400 -0.016 0.000 2.218 66 K HA -0.194 4.130 4.320 0.005 0.000 0.205 66 K C 1.221 177.821 176.600 0.001 0.000 1.046 66 K CA 2.568 58.853 56.287 -0.004 0.000 0.933 66 K CB -0.443 32.066 32.500 0.014 0.000 0.728 66 K HN 0.787 nan 8.250 nan 0.000 0.454 67 N N -0.687 118.016 118.700 0.005 0.000 2.461 67 N HA 0.072 4.815 4.740 0.005 0.000 0.188 67 N C 1.108 176.611 175.510 -0.011 0.000 1.134 67 N CA 0.788 53.838 53.050 -0.001 0.000 0.878 67 N CB 0.175 38.661 38.487 -0.001 0.000 0.972 67 N HN 0.410 nan 8.380 nan 0.000 0.456 68 G N -1.119 107.670 108.800 -0.018 0.000 2.176 68 G HA2 -0.314 3.649 3.960 0.005 0.000 0.253 68 G HA3 -0.314 3.649 3.960 0.005 0.000 0.253 68 G C -0.097 174.787 174.900 -0.028 0.000 0.979 68 G CA 0.286 45.372 45.100 -0.023 0.000 0.641 68 G HN 0.477 nan 8.290 nan 0.000 0.530 69 Q N 0.466 120.249 119.800 -0.027 0.000 2.417 69 Q HA 0.565 4.908 4.340 0.005 0.000 0.241 69 Q C 1.407 177.379 176.000 -0.047 0.000 1.008 69 Q CA 0.930 56.716 55.803 -0.028 0.000 0.901 69 Q CB 0.810 29.536 28.738 -0.020 0.000 1.259 69 Q HN 0.495 nan 8.270 nan 0.000 0.489 70 T N -2.144 112.381 114.554 -0.048 0.000 3.269 70 T HA 0.151 4.504 4.350 0.005 0.000 0.269 70 T C 0.203 174.835 174.700 -0.114 0.000 0.993 70 T CA -0.505 61.544 62.100 -0.085 0.000 0.909 70 T CB -0.355 68.472 68.868 -0.069 0.000 1.115 70 T HN 0.552 nan 8.240 nan 0.000 0.543 71 N N 0.192 118.842 118.700 -0.084 0.000 2.380 71 N HA 0.146 4.889 4.740 0.005 0.000 0.255 71 N C -0.439 174.978 175.510 -0.154 0.000 1.158 71 N CA -0.449 52.579 53.050 -0.037 0.000 0.878 71 N CB -0.581 37.964 38.487 0.095 0.000 1.138 71 N HN 0.279 nan 8.380 nan 0.000 0.509 72 c N 0.615 119.019 118.600 -0.326 0.000 2.364 72 c HA 0.581 5.154 4.570 0.005 0.000 0.356 72 c C -0.652 173.049 174.090 -0.648 0.000 1.201 72 c CA -0.299 55.843 56.329 -0.311 0.000 2.227 72 c CB -0.349 42.042 42.510 -0.199 0.000 2.387 72 c HN 0.416 nan 8.230 nan 0.000 0.546 73 Y N 0.652 120.873 120.300 -0.133 0.000 2.470 73 Y HA 0.451 5.004 4.550 0.005 0.000 0.341 73 Y C -0.067 175.736 175.900 -0.163 0.000 1.021 73 Y CA -0.444 57.574 58.100 -0.136 0.000 1.025 73 Y CB 1.222 39.596 38.460 -0.144 0.000 1.266 73 Y HN 0.605 nan 8.280 nan 0.000 0.448 74 Q N 2.150 121.932 119.800 -0.031 0.000 2.293 74 Q HA 0.486 4.830 4.340 0.005 0.000 0.261 74 Q C -0.510 175.442 176.000 -0.080 0.000 0.960 74 Q CA -0.823 54.942 55.803 -0.063 0.000 0.882 74 Q CB 1.221 29.915 28.738 -0.075 0.000 1.275 74 Q HN 0.792 nan 8.270 nan 0.000 0.445 75 S N 3.212 118.897 115.700 -0.025 0.000 2.562 75 S HA 0.043 4.517 4.470 0.005 0.000 0.281 75 S C 0.492 175.164 174.600 0.120 0.000 1.333 75 S CA -0.350 57.842 58.200 -0.014 0.000 1.052 75 S CB 0.398 63.636 63.200 0.063 0.000 0.884 75 S HN 0.659 nan 8.310 nan 0.000 0.506 76 Y N 2.239 122.614 120.300 0.125 0.000 2.181 76 Y HA 0.079 4.633 4.550 0.006 0.000 0.288 76 Y C 2.018 178.055 175.900 0.227 0.000 1.146 76 Y CA 0.741 58.915 58.100 0.124 0.000 1.164 76 Y CB -0.756 37.751 38.460 0.078 0.000 0.982 76 Y HN 0.705 nan 8.280 nan 0.000 0.515 77 S N -0.924 114.987 115.700 0.351 0.000 2.718 77 S HA 0.436 4.909 4.470 0.005 0.000 0.300 77 S C 0.005 174.623 174.600 0.030 0.000 1.117 77 S CA -0.532 57.788 58.200 0.200 0.000 1.002 77 S CB 0.684 63.962 63.200 0.130 0.000 1.092 77 S HN 0.299 nan 8.310 nan 0.000 0.542 78 T N 0.684 115.141 114.554 -0.162 0.000 2.882 78 T HA 0.668 5.021 4.350 0.005 0.000 0.287 78 T C -0.231 174.426 174.700 -0.072 0.000 1.014 78 T CA -0.561 61.371 62.100 -0.280 0.000 1.049 78 T CB 0.384 69.076 68.868 -0.292 0.000 1.001 78 T HN 0.548 nan 8.240 nan 0.000 0.525 79 M N 1.269 120.851 119.600 -0.030 0.000 2.550 79 M HA 0.387 4.870 4.480 0.005 0.000 0.292 79 M C -0.160 176.174 176.300 0.055 0.000 1.221 79 M CA -0.922 54.401 55.300 0.038 0.000 0.873 79 M CB 2.675 35.325 32.600 0.083 0.000 1.727 79 M HN 0.701 nan 8.290 nan 0.000 0.459 80 S N 2.390 118.138 115.700 0.080 0.000 2.455 80 S HA 0.569 5.042 4.470 0.005 0.000 0.278 80 S C -0.769 173.953 174.600 0.204 0.000 1.216 80 S CA -0.560 57.702 58.200 0.104 0.000 1.055 80 S CB -0.450 62.797 63.200 0.078 0.000 0.939 80 S HN 0.480 nan 8.310 nan 0.000 0.494 81 I N 2.196 122.872 120.570 0.177 0.000 3.042 81 I HA 0.751 4.924 4.170 0.005 0.000 0.310 81 I C -0.710 175.508 176.117 0.167 0.000 1.117 81 I CA -0.501 60.905 61.300 0.177 0.000 1.003 81 I CB 2.368 40.440 38.000 0.120 0.000 1.228 81 I HN 0.333 nan 8.210 nan 0.000 0.443 82 T N 2.283 116.934 114.554 0.162 0.000 2.881 82 T HA 0.379 4.733 4.350 0.005 0.000 0.291 82 T C -1.214 173.571 174.700 0.142 0.000 0.990 82 T CA -0.267 61.925 62.100 0.153 0.000 0.976 82 T CB 0.845 69.814 68.868 0.168 0.000 0.970 82 T HN 0.904 nan 8.240 nan 0.000 0.438 83 D N 1.761 122.225 120.400 0.106 0.000 2.264 83 D HA 0.403 5.047 4.640 0.005 0.000 0.250 83 D C -0.650 175.733 176.300 0.139 0.000 1.113 83 D CA -0.396 53.656 54.000 0.087 0.000 0.871 83 D CB 0.565 41.412 40.800 0.078 0.000 1.167 83 D HN 0.434 nan 8.370 nan 0.000 0.447 84 c N 4.773 123.452 118.600 0.132 0.000 2.340 84 c HA 0.618 5.191 4.570 0.005 0.000 0.323 84 c C -0.291 173.945 174.090 0.244 0.000 1.260 84 c CA -0.859 55.582 56.329 0.186 0.000 1.464 84 c CB 0.216 42.779 42.510 0.088 0.000 2.156 84 c HN 0.607 nan 8.230 nan 0.000 0.476 85 R N 2.016 122.716 120.500 0.332 0.000 2.574 85 R HA 0.355 4.698 4.340 0.005 0.000 0.288 85 R C -0.658 175.752 176.300 0.183 0.000 1.004 85 R CA -0.538 55.721 56.100 0.265 0.000 0.895 85 R CB 1.996 32.376 30.300 0.132 0.000 1.191 85 R HN 0.744 nan 8.270 nan 0.000 0.444 86 E N 1.861 122.049 120.200 -0.020 0.000 2.413 86 E HA -0.015 4.338 4.350 0.005 0.000 0.263 86 E C 0.204 176.705 176.600 -0.165 0.000 1.015 86 E CA 0.488 56.652 56.400 -0.393 0.000 0.916 86 E CB 0.817 30.324 29.700 -0.321 0.000 0.947 86 E HN 0.491 nan 8.360 nan 0.000 0.440 87 T N -0.352 114.090 114.554 -0.186 0.000 2.899 87 T HA 0.178 4.531 4.350 0.005 0.000 0.295 87 T C 1.374 176.030 174.700 -0.072 0.000 1.033 87 T CA -0.414 61.634 62.100 -0.087 0.000 1.084 87 T CB 1.475 70.301 68.868 -0.070 0.000 0.979 87 T HN 0.509 nan 8.240 nan 0.000 0.532 88 G N 0.529 109.306 108.800 -0.039 0.000 2.485 88 G HA2 -0.228 3.735 3.960 0.005 0.000 0.221 88 G HA3 -0.228 3.735 3.960 0.005 0.000 0.221 88 G C 1.648 176.529 174.900 -0.031 0.000 1.115 88 G CA 0.977 46.061 45.100 -0.028 0.000 0.751 88 G HN 0.938 nan 8.290 nan 0.000 0.567 89 S N -0.581 115.097 115.700 -0.037 0.000 2.524 89 S HA 0.206 4.679 4.470 0.005 0.000 0.216 89 S C 1.310 175.882 174.600 -0.047 0.000 0.987 89 S CA 0.733 58.912 58.200 -0.034 0.000 0.909 89 S CB -0.232 62.951 63.200 -0.028 0.000 0.781 89 S HN 0.239 nan 8.310 nan 0.000 0.521 90 S N 1.616 117.271 115.700 -0.075 0.000 2.558 90 S HA 0.294 4.768 4.470 0.005 0.000 0.288 90 S C -0.500 174.068 174.600 -0.053 0.000 1.318 90 S CA 0.067 58.210 58.200 -0.095 0.000 1.056 90 S CB 0.139 63.224 63.200 -0.192 0.000 0.853 90 S HN 0.566 nan 8.310 nan 0.000 0.505 91 K N 2.632 123.012 120.400 -0.033 0.000 2.561 91 K HA 0.122 4.445 4.320 0.005 0.000 0.254 91 K C -1.714 174.908 176.600 0.038 0.000 0.942 91 K CA -0.643 55.652 56.287 0.014 0.000 0.818 91 K CB 1.291 33.797 32.500 0.009 0.000 1.306 91 K HN 0.735 nan 8.250 nan 0.000 0.435 92 Y N 5.104 125.395 120.300 -0.016 0.000 2.610 92 Y HA 0.032 4.582 4.550 -0.000 0.000 0.332 92 Y C -1.181 174.718 175.900 -0.002 0.000 1.201 92 Y CA -0.422 57.677 58.100 -0.002 0.000 1.465 92 Y CB 0.827 39.290 38.460 0.005 0.000 1.283 92 Y HN 0.475 nan 8.280 nan 0.000 0.563 93 P HA 0.073 nan 4.420 nan 0.000 0.257 93 P C -0.975 176.026 177.300 -0.498 0.000 1.281 93 P CA 0.341 62.694 63.100 -1.246 0.000 0.826 93 P CB 0.125 31.170 31.700 -1.091 0.000 1.237 94 N N 0.344 118.897 118.700 -0.246 0.000 3.034 94 N HA 0.125 4.868 4.740 0.005 0.000 0.265 94 N C -0.493 174.970 175.510 -0.078 0.000 1.166 94 N CA -0.181 52.791 53.050 -0.128 0.000 1.081 94 N CB -0.332 38.101 38.487 -0.090 0.000 1.378 94 N HN 0.120 nan 8.380 nan 0.000 0.520 95 c N 1.756 120.331 118.600 -0.042 0.000 2.576 95 c HA 0.647 5.220 4.570 0.005 0.000 0.401 95 c C 0.935 175.010 174.090 -0.026 0.000 1.314 95 c CA -0.886 55.437 56.329 -0.009 0.000 1.855 95 c CB -1.254 41.365 42.510 0.183 0.000 2.537 95 c HN 0.593 nan 8.230 nan 0.000 0.578 96 A N 3.685 126.382 122.820 -0.205 0.000 2.355 96 A HA 0.846 5.169 4.320 0.005 0.000 0.317 96 A C -1.334 176.035 177.584 -0.358 0.000 1.094 96 A CA -0.339 51.618 52.037 -0.133 0.000 0.764 96 A CB 0.695 19.644 19.000 -0.086 0.000 1.230 96 A HN 0.803 nan 8.150 nan 0.000 0.448 97 Y N 0.449 120.765 120.300 0.027 0.000 2.545 97 Y HA 0.546 5.099 4.550 0.005 0.000 0.348 97 Y C 0.232 176.160 175.900 0.047 0.000 1.002 97 Y CA -0.634 57.491 58.100 0.042 0.000 1.039 97 Y CB 2.260 40.754 38.460 0.056 0.000 1.271 97 Y HN 0.697 nan 8.280 nan 0.000 0.467 98 K N 1.136 121.659 120.400 0.204 0.000 2.185 98 K HA 0.524 4.847 4.320 0.005 0.000 0.269 98 K C -1.146 175.560 176.600 0.175 0.000 0.987 98 K CA -0.361 56.011 56.287 0.142 0.000 0.865 98 K CB 0.952 33.507 32.500 0.091 0.000 1.090 98 K HN 0.712 nan 8.250 nan 0.000 0.450 99 T N 2.826 117.467 114.554 0.146 0.000 2.767 99 T HA 0.291 4.645 4.350 0.005 0.000 0.284 99 T C -0.941 173.816 174.700 0.095 0.000 0.973 99 T CA -0.434 61.755 62.100 0.148 0.000 0.996 99 T CB 1.395 70.357 68.868 0.156 0.000 0.927 99 T HN 0.550 nan 8.240 nan 0.000 0.456 100 T N 3.442 118.050 114.554 0.089 0.000 2.906 100 T HA 0.374 4.727 4.350 0.005 0.000 0.302 100 T C -0.498 174.224 174.700 0.037 0.000 1.002 100 T CA -0.755 61.378 62.100 0.055 0.000 0.988 100 T CB 1.668 70.571 68.868 0.058 0.000 0.972 100 T HN 0.454 nan 8.240 nan 0.000 0.447 101 Q N 2.308 122.108 119.800 -0.000 0.000 2.230 101 Q HA 0.784 5.127 4.340 0.005 0.000 0.248 101 Q C -0.835 175.161 176.000 -0.007 0.000 0.915 101 Q CA -0.251 55.535 55.803 -0.029 0.000 0.900 101 Q CB 1.044 29.728 28.738 -0.091 0.000 1.229 101 Q HN 0.945 nan 8.270 nan 0.000 0.439 102 A N 3.443 126.266 122.820 0.004 0.000 2.566 102 A HA 0.563 4.886 4.320 0.005 0.000 0.290 102 A C -1.670 175.923 177.584 0.016 0.000 1.071 102 A CA -0.906 51.138 52.037 0.012 0.000 0.658 102 A CB 1.224 20.242 19.000 0.031 0.000 1.285 102 A HN 0.742 nan 8.150 nan 0.000 0.427 103 N N 1.135 119.837 118.700 0.004 0.000 2.518 103 N HA 0.481 5.224 4.740 0.005 0.000 0.254 103 N C -1.122 174.370 175.510 -0.031 0.000 0.979 103 N CA -0.120 52.924 53.050 -0.010 0.000 0.930 103 N CB 1.457 39.926 38.487 -0.030 0.000 1.152 103 N HN 0.591 nan 8.380 nan 0.000 0.505 104 K N 0.446 120.834 120.400 -0.020 0.000 2.439 104 K HA 0.434 4.757 4.320 0.005 0.000 0.260 104 K C -0.656 175.901 176.600 -0.073 0.000 1.032 104 K CA -0.797 55.464 56.287 -0.042 0.000 0.882 104 K CB 1.883 34.421 32.500 0.064 0.000 1.420 104 K HN 0.370 nan 8.250 nan 0.000 0.455 105 H N 1.124 120.228 119.070 0.056 0.000 2.562 105 H HA 0.259 4.819 4.556 0.005 0.000 0.352 105 H C 0.002 175.343 175.328 0.022 0.000 1.125 105 H CA -0.167 55.906 56.048 0.041 0.000 1.379 105 H CB 0.814 30.592 29.762 0.028 0.000 1.464 105 H HN 0.489 nan 8.280 nan 0.000 0.563 106 I N -0.199 120.436 120.570 0.109 0.000 2.607 106 I HA 0.499 4.673 4.170 0.005 0.000 0.305 106 I C -0.865 175.152 176.117 -0.165 0.000 0.995 106 I CA -1.090 60.184 61.300 -0.043 0.000 1.148 106 I CB 1.488 39.528 38.000 0.066 0.000 1.323 106 I HN 0.206 nan 8.210 nan 0.000 0.461 107 I N 5.620 125.946 120.570 -0.407 0.000 2.447 107 I HA 0.527 4.700 4.170 0.005 0.000 0.287 107 I C -0.241 175.597 176.117 -0.464 0.000 1.023 107 I CA -0.513 60.588 61.300 -0.333 0.000 1.083 107 I CB 1.851 39.700 38.000 -0.252 0.000 1.245 107 I HN 0.578 nan 8.210 nan 0.000 0.434 108 V N 2.416 122.165 119.914 -0.276 0.000 3.001 108 V HA 1.010 5.133 4.120 0.005 0.000 0.314 108 V C -0.195 175.807 176.094 -0.153 0.000 1.099 108 V CA -0.976 61.167 62.300 -0.262 0.000 0.989 108 V CB 1.747 33.421 31.823 -0.248 0.000 1.040 108 V HN 0.785 nan 8.190 nan 0.000 0.434 109 A N 1.557 124.294 122.820 -0.138 0.000 2.290 109 A HA 0.783 5.107 4.320 0.005 0.000 0.310 109 A C -0.138 177.341 177.584 -0.176 0.000 1.202 109 A CA -0.347 51.642 52.037 -0.080 0.000 0.837 109 A CB 0.461 19.463 19.000 0.004 0.000 1.139 109 A HN 1.168 nan 8.150 nan 0.000 0.509 110 c N 1.145 119.623 118.600 -0.203 0.000 2.493 110 c HA 0.913 5.486 4.570 0.005 0.000 0.326 110 c C 0.177 173.962 174.090 -0.508 0.000 1.200 110 c CA -0.441 55.565 56.329 -0.539 0.000 1.739 110 c CB 1.118 43.012 42.510 -1.026 0.000 2.300 110 c HN 1.002 nan 8.230 nan 0.000 0.500 111 E N -0.168 119.753 120.200 -0.466 0.000 2.416 111 E HA 0.526 4.879 4.350 0.005 0.000 0.280 111 E C -0.072 176.544 176.600 0.025 0.000 1.055 111 E CA 0.337 56.688 56.400 -0.083 0.000 0.825 111 E CB 2.123 31.803 29.700 -0.034 0.000 1.312 111 E HN 1.326 nan 8.360 nan 0.000 0.452 112 G N 1.814 110.710 108.800 0.159 0.000 2.584 112 G HA2 -0.237 3.726 3.960 0.005 0.000 0.229 112 G HA3 -0.237 3.726 3.960 0.005 0.000 0.229 112 G C -0.710 174.287 174.900 0.161 0.000 1.320 112 G CA 0.064 45.239 45.100 0.125 0.000 0.891 112 G HN 0.816 nan 8.290 nan 0.000 0.573 113 N N 0.563 119.316 118.700 0.088 0.000 2.599 113 N HA 0.535 5.278 4.740 0.005 0.000 0.283 113 N C -1.848 173.689 175.510 0.044 0.000 1.160 113 N CA -0.439 52.652 53.050 0.069 0.000 0.869 113 N CB 1.317 39.828 38.487 0.041 0.000 1.448 113 N HN 0.742 nan 8.380 nan 0.000 0.535 114 P HA -0.035 nan 4.420 nan 0.000 0.264 114 P C -1.146 176.214 177.300 0.100 0.000 1.179 114 P CA 0.164 63.299 63.100 0.057 0.000 0.763 114 P CB 0.362 32.082 31.700 0.032 0.000 0.806 115 Y N 3.383 123.651 120.300 -0.054 0.000 2.585 115 Y HA 0.311 4.865 4.550 0.006 0.000 0.354 115 Y C 0.340 176.179 175.900 -0.102 0.000 1.024 115 Y CA -0.569 57.487 58.100 -0.073 0.000 1.321 115 Y CB -0.175 38.231 38.460 -0.089 0.000 1.151 115 Y HN 0.254 nan 8.280 nan 0.000 0.525 116 V N 4.024 123.815 119.914 -0.204 0.000 3.126 116 V HA 0.777 4.900 4.120 0.005 0.000 0.314 116 V C -2.897 172.962 176.094 -0.391 0.000 1.138 116 V CA -3.380 58.767 62.300 -0.254 0.000 1.034 116 V CB 1.953 33.698 31.823 -0.130 0.000 1.075 116 V HN 0.449 nan 8.190 nan 0.000 0.442 117 P HA 0.290 nan 4.420 nan 0.000 0.271 117 P C 0.435 177.283 177.300 -0.754 0.000 1.216 117 P CA 0.288 62.938 63.100 -0.750 0.000 0.771 117 P CB 1.072 32.073 31.700 -1.164 0.000 0.864 118 V N -0.492 119.128 119.914 -0.490 0.000 3.562 118 V HA 0.375 4.498 4.120 0.005 0.000 0.270 118 V C 0.009 176.189 176.094 0.143 0.000 1.418 118 V CA 0.491 62.710 62.300 -0.135 0.000 1.033 118 V CB -0.553 31.237 31.823 -0.055 0.000 0.820 118 V HN 0.501 nan 8.190 nan 0.000 0.441 119 H N -0.162 118.872 119.070 -0.061 0.000 2.954 119 H HA 0.568 5.127 4.556 0.005 0.000 0.361 119 H C -1.809 173.611 175.328 0.154 0.000 1.122 119 H CA -1.408 54.727 56.048 0.146 0.000 1.217 119 H CB 1.909 31.698 29.762 0.045 0.000 1.776 119 H HN 0.172 nan 8.280 nan 0.000 0.533 120 F N 4.504 124.221 119.950 -0.388 0.000 2.390 120 F HA 0.213 4.744 4.527 0.006 0.000 0.361 120 F C 0.307 175.676 175.800 -0.717 0.000 1.124 120 F CA -0.107 57.610 58.000 -0.471 0.000 1.149 120 F CB 0.597 39.128 39.000 -0.781 0.000 1.160 120 F HN 0.691 nan 8.300 nan 0.000 0.501 121 D N 3.593 123.575 120.400 -0.698 0.000 2.110 121 D HA 0.283 4.926 4.640 0.005 0.000 0.202 121 D C 0.406 176.509 176.300 -0.329 0.000 0.975 121 D CA 1.569 55.306 54.000 -0.438 0.000 0.839 121 D CB 0.165 40.805 40.800 -0.266 0.000 0.996 121 D HN 0.558 nan 8.370 nan 0.000 0.464 122 A N -1.115 121.388 122.820 -0.528 0.000 2.410 122 A HA 0.614 4.937 4.320 0.005 0.000 0.300 122 A C -1.440 175.975 177.584 -0.281 0.000 1.077 122 A CA -0.279 51.632 52.037 -0.211 0.000 0.610 122 A CB 0.547 19.486 19.000 -0.101 0.000 1.371 122 A HN 0.175 nan 8.150 nan 0.000 0.510 123 S N -1.236 114.469 115.700 0.008 0.000 2.595 123 S HA 0.891 5.365 4.470 0.005 0.000 0.281 123 S C -0.867 173.776 174.600 0.072 0.000 1.117 123 S CA -0.035 58.203 58.200 0.064 0.000 0.873 123 S CB 1.220 64.561 63.200 0.236 0.000 1.108 123 S HN 2.391 nan 8.310 nan 0.000 0.477 124 V N 0.000 119.976 119.914 0.104 0.000 2.409 124 V HA 0.000 4.123 4.120 0.005 0.000 0.244 124 V CA 0.000 62.369 62.300 0.115 0.000 1.235 124 V CB 0.000 31.867 31.823 0.073 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556