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 2blz_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 1.982 122.189 120.200 0.012 0.000 2.360 2 E HA 0.077 4.427 4.350 0.001 0.000 0.269 2 E C -0.209 176.400 176.600 0.015 0.000 1.022 2 E CA -0.140 56.268 56.400 0.013 0.000 0.887 2 E CB 0.839 30.546 29.700 0.013 0.000 0.990 2 E HN 0.512 nan 8.360 nan 0.000 0.426 3 T N 1.237 115.799 114.554 0.014 0.000 2.856 3 T HA 0.210 4.561 4.350 0.001 0.000 0.306 3 T C 1.205 175.912 174.700 0.013 0.000 1.062 3 T CA -0.111 61.995 62.100 0.011 0.000 1.083 3 T CB 1.469 70.341 68.868 0.007 0.000 0.984 3 T HN 0.524 nan 8.240 nan 0.000 0.542 4 A N 2.034 124.853 122.820 -0.002 0.000 1.908 4 A HA 0.134 4.454 4.320 0.001 0.000 0.218 4 A C 2.673 180.259 177.584 0.003 0.000 1.181 4 A CA 1.907 53.932 52.037 -0.019 0.000 0.627 4 A CB -1.520 17.434 19.000 -0.076 0.000 0.818 4 A HN 1.284 nan 8.150 nan 0.000 0.445 5 A N -0.321 122.494 122.820 -0.008 0.000 1.898 5 A HA 0.213 4.534 4.320 0.001 0.000 0.216 5 A C 2.489 180.128 177.584 0.092 0.000 1.181 5 A CA 1.942 53.988 52.037 0.014 0.000 0.620 5 A CB -0.939 18.048 19.000 -0.023 0.000 0.819 5 A HN 1.040 nan 8.150 nan 0.000 0.442 6 A N -0.168 122.688 122.820 0.059 0.000 1.930 6 A HA -0.141 4.179 4.320 0.001 0.000 0.217 6 A C 2.123 179.746 177.584 0.066 0.000 1.175 6 A CA 1.920 53.993 52.037 0.060 0.000 0.627 6 A CB -0.429 18.591 19.000 0.033 0.000 0.815 6 A HN 0.554 nan 8.150 nan 0.000 0.443 7 K N -1.412 119.026 120.400 0.064 0.000 2.057 7 K HA -0.171 4.150 4.320 0.001 0.000 0.207 7 K C 1.800 178.437 176.600 0.061 0.000 1.049 7 K CA 1.645 57.960 56.287 0.046 0.000 0.931 7 K CB -0.353 32.176 32.500 0.048 0.000 0.714 7 K HN 0.386 nan 8.250 nan 0.000 0.440 8 F N 2.303 122.265 119.950 0.019 0.000 2.095 8 F HA -0.198 4.329 4.527 0.000 0.000 0.298 8 F C 1.806 177.652 175.800 0.078 0.000 1.104 8 F CA 1.924 59.987 58.000 0.105 0.000 1.232 8 F CB -0.099 38.951 39.000 0.083 0.000 0.987 8 F HN 0.153 nan 8.300 nan 0.000 0.475 9 E N -0.125 120.208 120.200 0.222 0.000 2.051 9 E HA -0.273 4.078 4.350 0.001 0.000 0.192 9 E C 2.348 178.932 176.600 -0.026 0.000 0.991 9 E CA 1.435 57.908 56.400 0.121 0.000 0.799 9 E CB -0.321 29.461 29.700 0.136 0.000 0.748 9 E HN 0.380 nan 8.360 nan 0.000 0.449 10 R N 0.916 121.393 120.500 -0.038 0.000 2.073 10 R HA -0.185 4.155 4.340 0.001 0.000 0.234 10 R C 2.186 178.403 176.300 -0.139 0.000 1.134 10 R CA 1.693 57.758 56.100 -0.059 0.000 0.952 10 R CB 0.025 30.298 30.300 -0.046 0.000 0.850 10 R HN 0.210 nan 8.270 nan 0.000 0.433 11 Q N -1.441 118.152 119.800 -0.345 0.000 2.172 11 Q HA -0.102 4.239 4.340 0.001 0.000 0.200 11 Q C 1.019 176.391 176.000 -1.048 0.000 0.964 11 Q CA 0.941 56.318 55.803 -0.710 0.000 0.855 11 Q CB 0.330 28.493 28.738 -0.958 0.000 0.918 11 Q HN 0.591 nan 8.270 nan 0.000 0.444 12 H N -2.121 116.635 119.070 -0.524 0.000 3.360 12 H HA 0.254 4.810 4.556 0.001 0.000 0.262 12 H C 0.030 175.182 175.328 -0.293 0.000 1.149 12 H CA 0.020 55.669 56.048 -0.664 0.000 1.181 12 H CB 0.901 30.021 29.762 -1.069 0.000 1.564 12 H HN 0.087 nan 8.280 nan 0.000 0.565 13 M N 1.423 121.012 119.600 -0.018 0.000 2.180 13 M HA 0.215 4.696 4.480 0.001 0.000 0.350 13 M C -0.540 175.817 176.300 0.094 0.000 1.125 13 M CA -0.290 55.050 55.300 0.066 0.000 1.031 13 M CB 1.637 34.288 32.600 0.085 0.000 1.623 13 M HN -0.035 nan 8.290 nan 0.000 0.451 14 D N 1.277 121.699 120.400 0.037 0.000 2.405 14 D HA 0.311 4.951 4.640 0.001 0.000 0.264 14 D C -0.044 176.289 176.300 0.055 0.000 1.240 14 D CA -0.041 53.956 54.000 -0.004 0.000 0.893 14 D CB 0.801 41.543 40.800 -0.097 0.000 1.198 14 D HN 0.414 nan 8.370 nan 0.000 0.514 15 S N -0.055 115.687 115.700 0.069 0.000 2.603 15 S HA -0.067 4.404 4.470 0.001 0.000 0.220 15 S C 1.807 176.458 174.600 0.085 0.000 0.967 15 S CA 0.537 58.789 58.200 0.087 0.000 0.920 15 S CB 0.112 63.352 63.200 0.067 0.000 0.773 15 S HN 0.536 nan 8.310 nan 0.000 0.529 16 S N 1.293 117.042 115.700 0.082 0.000 2.528 16 S HA 0.042 4.512 4.470 0.001 0.000 0.219 16 S C 0.834 175.475 174.600 0.068 0.000 0.985 16 S CA 0.194 58.430 58.200 0.060 0.000 0.914 16 S CB -0.276 62.946 63.200 0.036 0.000 0.776 16 S HN 0.496 nan 8.310 nan 0.000 0.526 17 T N -1.075 113.548 114.554 0.116 0.000 2.906 17 T HA 0.581 4.932 4.350 0.001 0.000 0.295 17 T C 0.762 175.469 174.700 0.010 0.000 1.061 17 T CA -0.108 62.027 62.100 0.058 0.000 1.000 17 T CB 1.725 70.633 68.868 0.068 0.000 1.103 17 T HN 0.118 nan 8.240 nan 0.000 0.486 18 S N 0.609 116.251 115.700 -0.097 0.000 2.461 18 S HA 0.519 4.990 4.470 0.001 0.000 0.228 18 S C 0.871 175.249 174.600 -0.369 0.000 1.005 18 S CA 0.130 58.249 58.200 -0.134 0.000 0.942 18 S CB -0.406 62.739 63.200 -0.091 0.000 0.776 18 S HN 1.634 nan 8.310 nan 0.000 0.514 19 A N 0.038 122.485 122.820 -0.621 0.000 2.583 19 A HA 0.728 5.049 4.320 0.001 0.000 0.292 19 A C -0.640 176.488 177.584 -0.760 0.000 1.045 19 A CA -0.537 50.991 52.037 -0.849 0.000 0.672 19 A CB 0.041 18.809 19.000 -0.386 0.000 1.283 19 A HN 1.043 nan 8.150 nan 0.000 0.419 20 A N 0.740 123.103 122.820 -0.763 0.000 2.548 20 A HA 0.472 4.793 4.320 0.001 0.000 0.247 20 A C 1.235 178.660 177.584 -0.265 0.000 1.067 20 A CA 0.654 52.313 52.037 -0.629 0.000 0.757 20 A CB -0.335 18.305 19.000 -0.599 0.000 0.996 20 A HN 2.060 nan 8.150 nan 0.000 0.504 21 S N 1.013 116.637 115.700 -0.127 0.000 2.535 21 S HA 0.337 4.808 4.470 0.001 0.000 0.214 21 S C 0.596 175.186 174.600 -0.018 0.000 0.980 21 S CA 0.461 58.623 58.200 -0.064 0.000 0.907 21 S CB -0.427 62.751 63.200 -0.036 0.000 0.790 21 S HN 1.883 nan 8.310 nan 0.000 0.510 22 S N 0.495 116.206 115.700 0.017 0.000 2.643 22 S HA 0.480 4.951 4.470 0.001 0.000 0.270 22 S C 0.636 175.279 174.600 0.072 0.000 1.166 22 S CA 0.035 58.258 58.200 0.039 0.000 0.815 22 S CB 0.812 64.037 63.200 0.043 0.000 1.139 22 S HN 0.387 nan 8.310 nan 0.000 0.472 23 S N 0.882 116.619 115.700 0.061 0.000 2.474 23 S HA -0.034 4.437 4.470 0.001 0.000 0.235 23 S C 0.879 175.538 174.600 0.099 0.000 0.997 23 S CA 0.791 59.036 58.200 0.076 0.000 0.949 23 S CB -0.781 62.452 63.200 0.054 0.000 0.766 23 S HN 0.679 nan 8.310 nan 0.000 0.517 24 N N 0.265 119.019 118.700 0.091 0.000 2.336 24 N HA 0.115 4.855 4.740 0.001 0.000 0.189 24 N C 0.890 176.447 175.510 0.078 0.000 1.113 24 N CA 0.160 53.256 53.050 0.076 0.000 0.858 24 N CB -0.315 38.197 38.487 0.042 0.000 0.970 24 N HN 0.582 nan 8.380 nan 0.000 0.471 25 Y N 1.419 121.716 120.300 -0.005 0.000 2.069 25 Y HA -0.352 4.200 4.550 0.002 0.000 0.278 25 Y C 2.329 178.195 175.900 -0.056 0.000 1.175 25 Y CA 1.715 59.794 58.100 -0.035 0.000 1.134 25 Y CB -0.433 38.015 38.460 -0.020 0.000 0.965 25 Y HN 0.046 nan 8.280 nan 0.000 0.498 26 c N 0.774 119.423 118.600 0.082 0.000 2.446 26 c HA -0.171 4.400 4.570 0.001 0.000 0.277 26 c C 2.504 176.510 174.090 -0.140 0.000 1.275 26 c CA 1.198 57.504 56.329 -0.038 0.000 1.727 26 c CB -1.392 41.195 42.510 0.129 0.000 2.010 26 c HN 0.647 nan 8.230 nan 0.000 0.486 27 N N 0.889 119.599 118.700 0.017 0.000 2.061 27 N HA -0.165 4.575 4.740 0.001 0.000 0.193 27 N C 1.761 177.232 175.510 -0.065 0.000 1.030 27 N CA 1.499 54.586 53.050 0.062 0.000 0.856 27 N CB -0.547 37.994 38.487 0.090 0.000 1.023 27 N HN 0.665 nan 8.380 nan 0.000 0.424 28 Q N -0.426 119.288 119.800 -0.144 0.000 2.046 28 Q HA 0.062 4.402 4.340 0.001 0.000 0.200 28 Q C 1.975 177.804 176.000 -0.286 0.000 0.975 28 Q CA 0.957 56.646 55.803 -0.189 0.000 0.836 28 Q CB -0.034 28.583 28.738 -0.201 0.000 0.896 28 Q HN 0.272 nan 8.270 nan 0.000 0.428 29 M N -0.239 119.066 119.600 -0.492 0.000 2.175 29 M HA -0.068 4.412 4.480 0.001 0.000 0.264 29 M C 2.028 178.141 176.300 -0.311 0.000 1.063 29 M CA 1.196 56.134 55.300 -0.603 0.000 1.119 29 M CB -0.519 31.345 32.600 -1.226 0.000 1.377 29 M HN 0.318 nan 8.290 nan 0.000 0.415 30 M N -0.215 119.238 119.600 -0.244 0.000 2.159 30 M HA -0.183 4.298 4.480 0.001 0.000 0.263 30 M C 2.063 178.311 176.300 -0.086 0.000 1.063 30 M CA 1.463 56.656 55.300 -0.178 0.000 1.110 30 M CB -1.251 31.053 32.600 -0.493 0.000 1.374 30 M HN 0.276 nan 8.290 nan 0.000 0.411 31 K N 0.470 120.823 120.400 -0.078 0.000 2.031 31 K HA -0.113 4.207 4.320 0.001 0.000 0.205 31 K C 2.126 178.696 176.600 -0.051 0.000 1.049 31 K CA 1.844 58.110 56.287 -0.034 0.000 0.939 31 K CB 0.057 32.539 32.500 -0.031 0.000 0.717 31 K HN 0.359 nan 8.250 nan 0.000 0.438 32 S N 0.374 116.018 115.700 -0.093 0.000 2.428 32 S HA -0.009 4.462 4.470 0.001 0.000 0.230 32 S C 1.605 176.162 174.600 -0.072 0.000 1.014 32 S CA 0.346 58.493 58.200 -0.089 0.000 0.957 32 S CB -0.113 63.013 63.200 -0.124 0.000 0.784 32 S HN 0.217 nan 8.310 nan 0.000 0.499 33 R N 1.884 122.343 120.500 -0.069 0.000 2.325 33 R HA 0.239 4.580 4.340 0.001 0.000 0.214 33 R C -0.144 176.141 176.300 -0.026 0.000 0.961 33 R CA 0.203 56.284 56.100 -0.032 0.000 1.086 33 R CB -1.697 28.622 30.300 0.031 0.000 1.037 33 R HN 0.691 nan 8.270 nan 0.000 0.493 34 N N 0.328 119.015 118.700 -0.022 0.000 2.754 34 N HA -0.172 4.569 4.740 0.001 0.000 0.248 34 N C -0.026 175.484 175.510 -0.001 0.000 1.093 34 N CA 0.142 53.189 53.050 -0.006 0.000 0.699 34 N CB -1.143 37.340 38.487 -0.006 0.000 1.016 34 N HN 0.203 nan 8.380 nan 0.000 0.552 35 L N -0.443 120.778 121.223 -0.003 0.000 2.667 35 L HA 0.143 4.483 4.340 0.001 0.000 0.232 35 L C 1.515 178.422 176.870 0.062 0.000 1.138 35 L CA 0.807 55.646 54.840 -0.001 0.000 0.921 35 L CB 0.068 42.096 42.059 -0.051 0.000 1.180 35 L HN 0.376 nan 8.230 nan 0.000 0.487 36 T N -5.544 109.067 114.554 0.095 0.000 3.231 36 T HA 0.099 4.449 4.350 0.001 0.000 0.292 36 T C 1.226 176.062 174.700 0.226 0.000 1.001 36 T CA -0.429 61.780 62.100 0.182 0.000 0.920 36 T CB 0.442 69.431 68.868 0.202 0.000 1.140 36 T HN 0.044 nan 8.240 nan 0.000 0.525 37 K N 1.546 122.032 120.400 0.142 0.000 2.002 37 K HA -0.097 4.223 4.320 0.001 0.000 0.209 37 K C 1.111 177.839 176.600 0.213 0.000 1.048 37 K CA 2.020 58.394 56.287 0.144 0.000 0.930 37 K CB 0.069 32.609 32.500 0.068 0.000 0.714 37 K HN 0.254 nan 8.250 nan 0.000 0.438 38 D N -0.583 119.851 120.400 0.056 0.000 2.454 38 D HA 0.048 4.688 4.640 0.001 0.000 0.214 38 D C 0.088 175.989 176.300 -0.665 0.000 1.088 38 D CA 0.183 54.089 54.000 -0.156 0.000 0.855 38 D CB 0.747 41.483 40.800 -0.106 0.000 1.025 38 D HN 0.315 nan 8.370 nan 0.000 0.502 39 R N -0.832 119.424 120.500 -0.406 0.000 2.733 39 R HA 0.496 4.836 4.340 0.001 0.000 0.272 39 R C -1.294 174.998 176.300 -0.013 0.000 1.029 39 R CA -0.715 55.131 56.100 -0.423 0.000 0.888 39 R CB 0.503 30.644 30.300 -0.264 0.000 1.251 39 R HN -0.196 nan 8.270 nan 0.000 0.464 40 c N 1.622 120.273 118.600 0.086 0.000 2.373 40 c HA 0.295 4.866 4.570 0.001 0.000 0.354 40 c C 0.532 174.705 174.090 0.139 0.000 1.249 40 c CA -0.449 55.985 56.329 0.175 0.000 1.784 40 c CB -0.164 42.419 42.510 0.122 0.000 2.408 40 c HN 0.712 nan 8.230 nan 0.000 0.542 41 K N 4.587 125.093 120.400 0.178 0.000 2.416 41 K HA 0.080 4.400 4.320 0.001 0.000 0.283 41 K C -1.515 175.204 176.600 0.199 0.000 1.037 41 K CA -0.734 55.627 56.287 0.124 0.000 0.995 41 K CB 0.777 33.313 32.500 0.060 0.000 0.938 41 K HN 0.361 nan 8.250 nan 0.000 0.475 42 P HA -0.083 nan 4.420 nan 0.000 0.217 42 P C -0.501 176.903 177.300 0.173 0.000 1.151 42 P CA 0.531 63.702 63.100 0.119 0.000 0.828 42 P CB 0.347 32.081 31.700 0.057 0.000 0.788 43 V N -0.676 119.311 119.914 0.122 0.000 2.760 43 V HA 0.529 4.650 4.120 0.001 0.000 0.309 43 V C -0.844 175.258 176.094 0.014 0.000 1.077 43 V CA -0.584 61.770 62.300 0.091 0.000 0.910 43 V CB 2.032 33.896 31.823 0.068 0.000 1.008 43 V HN -0.049 nan 8.190 nan 0.000 0.424 44 N N 1.024 119.689 118.700 -0.059 0.000 2.521 44 N HA 0.516 5.256 4.740 0.001 0.000 0.269 44 N C -1.223 174.083 175.510 -0.340 0.000 1.079 44 N CA -0.268 52.645 53.050 -0.228 0.000 0.980 44 N CB 2.245 40.504 38.487 -0.381 0.000 1.667 44 N HN 0.640 nan 8.380 nan 0.000 0.498 45 T N 2.783 117.062 114.554 -0.458 0.000 2.794 45 T HA 0.517 4.868 4.350 0.001 0.000 0.280 45 T C -0.862 173.420 174.700 -0.698 0.000 0.987 45 T CA -0.110 61.659 62.100 -0.551 0.000 0.993 45 T CB 0.184 68.537 68.868 -0.859 0.000 0.939 45 T HN 0.238 nan 8.240 nan 0.000 0.449 46 F N 1.604 121.402 119.950 -0.254 0.000 2.443 46 F HA 0.564 5.091 4.527 0.000 0.000 0.335 46 F C 0.082 175.672 175.800 -0.350 0.000 1.104 46 F CA -1.049 56.785 58.000 -0.277 0.000 1.013 46 F CB 1.381 40.264 39.000 -0.195 0.000 1.136 46 F HN 0.171 nan 8.300 nan 0.000 0.470 47 V N 3.181 123.029 119.914 -0.109 0.000 2.398 47 V HA 0.230 4.350 4.120 0.001 0.000 0.286 47 V C -0.104 175.926 176.094 -0.106 0.000 1.026 47 V CA -0.813 61.447 62.300 -0.066 0.000 0.868 47 V CB 1.001 32.875 31.823 0.085 0.000 0.982 47 V HN 0.666 nan 8.190 nan 0.000 0.443 48 H N 4.300 123.414 119.070 0.075 0.000 2.483 48 H HA 0.472 5.029 4.556 0.002 0.000 0.224 48 H C -0.290 175.065 175.328 0.045 0.000 1.690 48 H CA -0.184 55.892 56.048 0.046 0.000 1.217 48 H CB 0.418 30.179 29.762 -0.002 0.000 1.619 48 H HN 0.646 nan 8.280 nan 0.000 0.528 49 E N 0.655 120.939 120.200 0.140 0.000 2.456 49 E HA 0.196 4.546 4.350 0.001 0.000 0.276 49 E C -0.059 176.596 176.600 0.093 0.000 0.981 49 E CA -0.805 55.659 56.400 0.108 0.000 0.814 49 E CB 1.677 31.437 29.700 0.101 0.000 1.382 49 E HN 0.345 nan 8.360 nan 0.000 0.459 50 S N 0.072 115.818 115.700 0.076 0.000 2.579 50 S HA 0.026 4.496 4.470 0.001 0.000 0.275 50 S C 1.222 175.868 174.600 0.076 0.000 1.345 50 S CA -0.504 57.736 58.200 0.067 0.000 1.031 50 S CB 0.569 63.800 63.200 0.052 0.000 0.892 50 S HN 0.538 nan 8.310 nan 0.000 0.529 51 L N 2.539 123.806 121.223 0.073 0.000 2.042 51 L HA -0.019 4.321 4.340 0.001 0.000 0.210 51 L C 2.620 179.526 176.870 0.059 0.000 1.076 51 L CA 2.486 57.375 54.840 0.081 0.000 0.749 51 L CB -1.616 40.486 42.059 0.072 0.000 0.893 51 L HN 0.963 nan 8.230 nan 0.000 0.432 52 A N -0.939 121.907 122.820 0.043 0.000 1.908 52 A HA -0.241 4.079 4.320 0.001 0.000 0.218 52 A C 2.005 179.604 177.584 0.025 0.000 1.181 52 A CA 1.993 54.046 52.037 0.027 0.000 0.627 52 A CB -0.859 18.156 19.000 0.024 0.000 0.818 52 A HN 0.536 nan 8.150 nan 0.000 0.445 53 D N -0.572 119.852 120.400 0.039 0.000 2.144 53 D HA -0.067 4.573 4.640 0.001 0.000 0.200 53 D C 2.021 178.343 176.300 0.038 0.000 0.978 53 D CA 1.244 55.268 54.000 0.040 0.000 0.833 53 D CB -0.239 40.593 40.800 0.054 0.000 0.961 53 D HN 0.230 nan 8.370 nan 0.000 0.470 54 V N 0.652 120.603 119.914 0.062 0.000 2.379 54 V HA -0.209 3.911 4.120 0.001 0.000 0.245 54 V C 2.372 178.463 176.094 -0.006 0.000 1.044 54 V CA 1.375 63.720 62.300 0.075 0.000 1.036 54 V CB -0.495 31.436 31.823 0.180 0.000 0.664 54 V HN 0.174 nan 8.190 nan 0.000 0.453 55 Q N 0.180 119.968 119.800 -0.020 0.000 2.135 55 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 55 Q C 2.354 178.291 176.000 -0.104 0.000 0.981 55 Q CA 1.801 57.553 55.803 -0.085 0.000 0.856 55 Q CB -0.457 28.249 28.738 -0.054 0.000 0.902 55 Q HN 0.670 nan 8.270 nan 0.000 0.425 56 A N 0.341 123.122 122.820 -0.064 0.000 2.070 56 A HA -0.117 4.204 4.320 0.001 0.000 0.220 56 A C 2.234 179.741 177.584 -0.128 0.000 1.159 56 A CA 1.000 52.993 52.037 -0.073 0.000 0.656 56 A CB -0.476 18.506 19.000 -0.030 0.000 0.800 56 A HN 0.223 nan 8.150 nan 0.000 0.453 57 V N -0.889 118.946 119.914 -0.131 0.000 2.568 57 V HA -0.313 3.807 4.120 0.001 0.000 0.253 57 V C 2.309 178.251 176.094 -0.253 0.000 1.072 57 V CA 1.819 64.022 62.300 -0.162 0.000 1.084 57 V CB -1.205 30.564 31.823 -0.091 0.000 0.676 57 V HN 0.713 nan 8.190 nan 0.000 0.469 58 c N 0.851 119.244 118.600 -0.346 0.000 2.466 58 c HA -0.023 4.547 4.570 0.001 0.000 0.283 58 c C 2.366 176.040 174.090 -0.693 0.000 1.472 58 c CA 1.044 56.973 56.329 -0.666 0.000 1.765 58 c CB -1.658 40.542 42.510 -0.515 0.000 1.724 58 c HN 0.730 nan 8.230 nan 0.000 0.560 59 S N -1.417 114.072 115.700 -0.351 0.000 2.664 59 S HA 0.235 4.705 4.470 0.001 0.000 0.245 59 S C 0.282 174.811 174.600 -0.117 0.000 1.019 59 S CA -0.432 57.654 58.200 -0.191 0.000 0.996 59 S CB -0.003 63.143 63.200 -0.089 0.000 0.878 59 S HN 0.699 nan 8.310 nan 0.000 0.493 60 Q N 1.080 120.760 119.800 -0.201 0.000 3.028 60 Q HA 0.437 4.777 4.340 0.001 0.000 0.204 60 Q C -0.534 175.438 176.000 -0.045 0.000 1.155 60 Q CA -0.854 54.664 55.803 -0.474 0.000 0.447 60 Q CB 0.109 28.242 28.738 -1.007 0.000 5.412 60 Q HN 0.129 nan 8.270 nan 0.000 0.322 61 K N 2.117 122.465 120.400 -0.086 0.000 2.316 61 K HA 0.064 4.384 4.320 0.001 0.000 0.289 61 K C -0.674 175.940 176.600 0.022 0.000 1.070 61 K CA 0.207 56.568 56.287 0.123 0.000 0.928 61 K CB 0.022 32.615 32.500 0.155 0.000 1.039 61 K HN 0.399 nan 8.250 nan 0.000 0.480 62 N N 3.929 122.597 118.700 -0.053 0.000 2.442 62 N HA 0.203 4.943 4.740 0.001 0.000 0.265 62 N C -0.806 174.549 175.510 -0.257 0.000 1.138 62 N CA -0.358 52.444 53.050 -0.414 0.000 0.956 62 N CB 0.543 38.860 38.487 -0.283 0.000 1.067 62 N HN 0.358 nan 8.380 nan 0.000 0.474 63 V N 0.562 120.290 119.914 -0.310 0.000 3.078 63 V HA 0.787 4.908 4.120 0.001 0.000 0.311 63 V C 0.023 176.010 176.094 -0.178 0.000 1.138 63 V CA -1.234 60.957 62.300 -0.182 0.000 1.007 63 V CB 0.983 32.725 31.823 -0.135 0.000 1.045 63 V HN 0.690 nan 8.190 nan 0.000 0.432 64 A N 1.108 123.857 122.820 -0.117 0.000 2.498 64 A HA 0.495 4.815 4.320 0.001 0.000 0.239 64 A C 0.517 178.044 177.584 -0.094 0.000 1.068 64 A CA 0.051 52.031 52.037 -0.096 0.000 0.766 64 A CB -0.327 18.633 19.000 -0.067 0.000 1.003 64 A HN 1.242 nan 8.150 nan 0.000 0.497 65 c N 1.619 120.170 118.600 -0.082 0.000 2.595 65 c HA 0.226 4.796 4.570 0.001 0.000 0.384 65 c C 2.015 176.072 174.090 -0.055 0.000 1.289 65 c CA -0.599 55.689 56.329 -0.069 0.000 2.372 65 c CB 0.353 42.831 42.510 -0.054 0.000 2.593 65 c HN 1.034 nan 8.230 nan 0.000 0.639 66 K N 1.648 122.016 120.400 -0.052 0.000 2.113 66 K HA -0.180 4.140 4.320 0.001 0.000 0.208 66 K C 1.498 178.076 176.600 -0.035 0.000 1.047 66 K CA 1.937 58.200 56.287 -0.040 0.000 0.928 66 K CB -0.191 32.288 32.500 -0.035 0.000 0.716 66 K HN 0.785 nan 8.250 nan 0.000 0.446 67 N N -0.302 118.374 118.700 -0.039 0.000 2.461 67 N HA -0.023 4.718 4.740 0.001 0.000 0.188 67 N C 0.940 176.433 175.510 -0.028 0.000 1.134 67 N CA 1.052 54.081 53.050 -0.035 0.000 0.878 67 N CB 0.482 38.943 38.487 -0.043 0.000 0.972 67 N HN 0.260 nan 8.380 nan 0.000 0.456 68 G N -0.646 108.135 108.800 -0.031 0.000 2.176 68 G HA2 -0.310 3.650 3.960 0.001 0.000 0.253 68 G HA3 -0.310 3.650 3.960 0.001 0.000 0.253 68 G C -0.149 174.735 174.900 -0.026 0.000 0.979 68 G CA 0.259 45.342 45.100 -0.028 0.000 0.641 68 G HN 0.519 nan 8.290 nan 0.000 0.530 69 Q N -0.045 119.740 119.800 -0.024 0.000 2.443 69 Q HA 0.467 4.807 4.340 0.001 0.000 0.232 69 Q C 1.490 177.471 176.000 -0.031 0.000 1.026 69 Q CA 0.764 56.557 55.803 -0.016 0.000 0.924 69 Q CB 0.522 29.260 28.738 -0.001 0.000 1.256 69 Q HN 0.491 nan 8.270 nan 0.000 0.519 70 T N -2.587 111.953 114.554 -0.024 0.000 3.174 70 T HA 0.065 4.415 4.350 0.001 0.000 0.269 70 T C 0.330 174.991 174.700 -0.066 0.000 1.017 70 T CA -0.406 61.663 62.100 -0.052 0.000 0.899 70 T CB -0.102 68.746 68.868 -0.032 0.000 1.077 70 T HN 0.604 nan 8.240 nan 0.000 0.552 71 N N 0.431 119.117 118.700 -0.023 0.000 2.380 71 N HA 0.176 4.916 4.740 0.001 0.000 0.255 71 N C -0.482 175.024 175.510 -0.007 0.000 1.158 71 N CA -0.458 52.629 53.050 0.061 0.000 0.878 71 N CB -0.688 37.894 38.487 0.158 0.000 1.138 71 N HN 0.273 nan 8.380 nan 0.000 0.509 72 c N 0.685 119.158 118.600 -0.211 0.000 2.370 72 c HA 0.565 5.136 4.570 0.001 0.000 0.354 72 c C -0.652 173.101 174.090 -0.562 0.000 1.218 72 c CA -0.368 55.834 56.329 -0.212 0.000 2.154 72 c CB -0.395 42.027 42.510 -0.148 0.000 2.391 72 c HN 0.400 nan 8.230 nan 0.000 0.540 73 Y N 0.861 121.101 120.300 -0.099 0.000 2.442 73 Y HA 0.481 5.031 4.550 0.000 0.000 0.344 73 Y C -0.008 175.816 175.900 -0.126 0.000 0.976 73 Y CA -0.431 57.606 58.100 -0.105 0.000 1.040 73 Y CB 1.187 39.577 38.460 -0.117 0.000 1.228 73 Y HN 0.613 nan 8.280 nan 0.000 0.451 74 Q N 2.258 122.052 119.800 -0.010 0.000 2.307 74 Q HA 0.485 4.825 4.340 0.001 0.000 0.262 74 Q C -0.529 175.454 176.000 -0.028 0.000 0.961 74 Q CA -0.851 54.935 55.803 -0.028 0.000 0.882 74 Q CB 1.204 29.913 28.738 -0.049 0.000 1.264 74 Q HN 0.806 nan 8.270 nan 0.000 0.446 75 S N 3.207 118.921 115.700 0.024 0.000 2.560 75 S HA 0.003 4.474 4.470 0.001 0.000 0.284 75 S C 0.409 175.129 174.600 0.199 0.000 1.327 75 S CA -0.258 57.966 58.200 0.040 0.000 1.055 75 S CB 0.322 63.584 63.200 0.104 0.000 0.868 75 S HN 0.661 nan 8.310 nan 0.000 0.506 76 Y N 2.028 122.419 120.300 0.151 0.000 2.293 76 Y HA 0.046 4.596 4.550 0.001 0.000 0.291 76 Y C 1.611 177.666 175.900 0.259 0.000 1.137 76 Y CA 0.437 58.630 58.100 0.154 0.000 1.202 76 Y CB -0.907 37.610 38.460 0.095 0.000 0.990 76 Y HN 0.787 nan 8.280 nan 0.000 0.537 77 S N -1.353 114.557 115.700 0.351 0.000 2.677 77 S HA 0.502 4.973 4.470 0.001 0.000 0.304 77 S C -0.016 174.544 174.600 -0.067 0.000 1.108 77 S CA -0.786 57.519 58.200 0.175 0.000 0.944 77 S CB 1.651 64.923 63.200 0.120 0.000 1.127 77 S HN 0.208 nan 8.310 nan 0.000 0.511 78 T N -0.585 113.778 114.554 -0.318 0.000 2.860 78 T HA 0.558 4.909 4.350 0.001 0.000 0.299 78 T C -0.164 174.480 174.700 -0.093 0.000 1.045 78 T CA -0.424 61.472 62.100 -0.339 0.000 1.071 78 T CB -0.194 68.487 68.868 -0.311 0.000 0.985 78 T HN 0.611 nan 8.240 nan 0.000 0.537 79 M N 1.621 121.201 119.600 -0.034 0.000 2.572 79 M HA 0.365 4.846 4.480 0.001 0.000 0.299 79 M C 0.073 176.407 176.300 0.057 0.000 1.205 79 M CA -0.905 54.417 55.300 0.037 0.000 0.876 79 M CB 2.638 35.288 32.600 0.083 0.000 1.728 79 M HN 0.765 nan 8.290 nan 0.000 0.458 80 S N 3.320 119.068 115.700 0.080 0.000 2.488 80 S HA 0.543 5.013 4.470 0.001 0.000 0.278 80 S C -0.621 174.109 174.600 0.216 0.000 1.259 80 S CA -0.523 57.743 58.200 0.111 0.000 1.061 80 S CB -0.319 62.927 63.200 0.077 0.000 0.910 80 S HN 0.548 nan 8.310 nan 0.000 0.491 81 I N 1.821 122.509 120.570 0.196 0.000 2.969 81 I HA 0.709 4.879 4.170 0.001 0.000 0.307 81 I C -0.935 175.285 176.117 0.171 0.000 1.149 81 I CA -0.796 60.605 61.300 0.170 0.000 1.008 81 I CB 2.520 40.584 38.000 0.107 0.000 1.232 81 I HN 0.345 nan 8.210 nan 0.000 0.435 82 T N 1.938 116.570 114.554 0.130 0.000 2.840 82 T HA 0.316 4.667 4.350 0.001 0.000 0.287 82 T C -1.064 173.705 174.700 0.115 0.000 0.991 82 T CA -0.216 61.961 62.100 0.129 0.000 0.964 82 T CB 1.286 70.229 68.868 0.126 0.000 0.954 82 T HN 0.647 nan 8.240 nan 0.000 0.438 83 D N 1.395 121.848 120.400 0.087 0.000 2.225 83 D HA 0.440 5.081 4.640 0.001 0.000 0.248 83 D C -0.736 175.635 176.300 0.119 0.000 1.096 83 D CA -0.378 53.660 54.000 0.064 0.000 0.863 83 D CB 0.652 41.488 40.800 0.060 0.000 1.156 83 D HN 0.509 nan 8.370 nan 0.000 0.450 84 c N 4.630 123.292 118.600 0.104 0.000 2.319 84 c HA 0.637 5.207 4.570 0.001 0.000 0.323 84 c C 0.007 174.223 174.090 0.210 0.000 1.277 84 c CA -0.809 55.610 56.329 0.149 0.000 1.517 84 c CB 0.183 42.711 42.510 0.031 0.000 2.206 84 c HN 0.505 nan 8.230 nan 0.000 0.486 85 R N 1.715 122.400 120.500 0.309 0.000 2.621 85 R HA 0.373 4.714 4.340 0.001 0.000 0.284 85 R C -0.709 175.722 176.300 0.219 0.000 0.998 85 R CA -0.610 55.650 56.100 0.267 0.000 0.895 85 R CB 2.008 32.389 30.300 0.135 0.000 1.195 85 R HN 0.735 nan 8.270 nan 0.000 0.450 86 E N 1.606 121.827 120.200 0.036 0.000 2.413 86 E HA 0.010 4.361 4.350 0.001 0.000 0.263 86 E C 0.207 176.739 176.600 -0.115 0.000 1.015 86 E CA 0.427 56.663 56.400 -0.274 0.000 0.916 86 E CB 0.903 30.438 29.700 -0.276 0.000 0.947 86 E HN 0.521 nan 8.360 nan 0.000 0.440 87 T N -0.952 113.522 114.554 -0.133 0.000 2.884 87 T HA 0.344 4.695 4.350 0.001 0.000 0.277 87 T C 1.256 175.920 174.700 -0.060 0.000 0.976 87 T CA -0.402 61.663 62.100 -0.059 0.000 0.956 87 T CB 1.463 70.310 68.868 -0.036 0.000 1.113 87 T HN 0.444 nan 8.240 nan 0.000 0.554 88 G N -0.044 108.736 108.800 -0.033 0.000 2.471 88 G HA2 -0.059 3.902 3.960 0.001 0.000 0.219 88 G HA3 -0.059 3.902 3.960 0.001 0.000 0.219 88 G C 1.425 176.306 174.900 -0.031 0.000 1.125 88 G CA 0.398 45.481 45.100 -0.028 0.000 0.775 88 G HN 0.680 nan 8.290 nan 0.000 0.548 89 S N -0.069 115.611 115.700 -0.035 0.000 2.607 89 S HA 0.131 4.602 4.470 0.001 0.000 0.224 89 S C 1.267 175.838 174.600 -0.049 0.000 0.969 89 S CA -0.035 58.145 58.200 -0.034 0.000 0.927 89 S CB 0.072 63.256 63.200 -0.027 0.000 0.772 89 S HN 0.277 nan 8.310 nan 0.000 0.533 90 S N 2.232 117.887 115.700 -0.076 0.000 2.505 90 S HA 0.347 4.818 4.470 0.001 0.000 0.276 90 S C -0.330 174.237 174.600 -0.055 0.000 1.274 90 S CA -0.360 57.779 58.200 -0.102 0.000 1.053 90 S CB 0.264 63.346 63.200 -0.196 0.000 0.919 90 S HN 0.340 nan 8.310 nan 0.000 0.490 91 K N 4.800 125.181 120.400 -0.031 0.000 2.695 91 K HA 0.091 4.411 4.320 0.001 0.000 0.255 91 K C -1.487 175.135 176.600 0.037 0.000 1.016 91 K CA -0.621 55.673 56.287 0.012 0.000 0.928 91 K CB 0.674 33.174 32.500 0.000 0.000 1.235 91 K HN 0.746 nan 8.250 nan 0.000 0.467 92 Y N 5.918 126.200 120.300 -0.029 0.000 2.811 92 Y HA -0.011 4.539 4.550 0.001 0.000 0.334 92 Y C -1.398 174.497 175.900 -0.009 0.000 1.247 92 Y CA -0.331 57.761 58.100 -0.014 0.000 1.526 92 Y CB 0.845 39.301 38.460 -0.006 0.000 1.284 92 Y HN 0.505 nan 8.280 nan 0.000 0.586 93 P HA 0.056 nan 4.420 nan 0.000 0.255 93 P C -1.134 175.928 177.300 -0.397 0.000 1.301 93 P CA 0.466 62.937 63.100 -1.049 0.000 0.817 93 P CB -0.008 31.158 31.700 -0.891 0.000 1.259 94 N N -0.046 118.535 118.700 -0.198 0.000 3.194 94 N HA 0.166 4.906 4.740 0.001 0.000 0.271 94 N C -0.342 175.134 175.510 -0.057 0.000 1.308 94 N CA -0.398 52.591 53.050 -0.102 0.000 1.042 94 N CB -0.028 38.413 38.487 -0.077 0.000 1.310 94 N HN 0.050 nan 8.380 nan 0.000 0.502 95 c N 1.227 119.813 118.600 -0.025 0.000 2.689 95 c HA 0.650 5.220 4.570 0.001 0.000 0.409 95 c C 0.962 175.012 174.090 -0.067 0.000 1.293 95 c CA -0.536 55.773 56.329 -0.035 0.000 2.136 95 c CB -0.567 42.006 42.510 0.104 0.000 2.719 95 c HN 0.629 nan 8.230 nan 0.000 0.644 96 A N 1.859 124.532 122.820 -0.245 0.000 2.459 96 A HA 0.753 5.073 4.320 0.001 0.000 0.296 96 A C -1.583 175.802 177.584 -0.333 0.000 1.039 96 A CA -0.365 51.584 52.037 -0.145 0.000 0.698 96 A CB 0.720 19.669 19.000 -0.084 0.000 1.261 96 A HN 0.776 nan 8.150 nan 0.000 0.405 97 Y N 0.793 121.113 120.300 0.033 0.000 2.462 97 Y HA 0.541 5.091 4.550 0.001 0.000 0.346 97 Y C 0.309 176.240 175.900 0.052 0.000 0.976 97 Y CA -0.608 57.520 58.100 0.046 0.000 1.044 97 Y CB 2.256 40.751 38.460 0.059 0.000 1.230 97 Y HN 0.721 nan 8.280 nan 0.000 0.455 98 K N 1.338 121.859 120.400 0.202 0.000 2.205 98 K HA 0.409 4.729 4.320 0.001 0.000 0.279 98 K C -0.935 175.773 176.600 0.180 0.000 1.027 98 K CA -0.207 56.170 56.287 0.151 0.000 0.932 98 K CB 0.657 33.219 32.500 0.103 0.000 1.032 98 K HN 0.701 nan 8.250 nan 0.000 0.466 99 T N 3.115 117.760 114.554 0.152 0.000 2.758 99 T HA 0.245 4.595 4.350 0.001 0.000 0.285 99 T C -0.968 173.792 174.700 0.100 0.000 0.981 99 T CA -0.455 61.738 62.100 0.156 0.000 0.965 99 T CB 1.321 70.292 68.868 0.172 0.000 0.927 99 T HN 0.528 nan 8.240 nan 0.000 0.448 100 T N 3.701 118.310 114.554 0.091 0.000 2.864 100 T HA 0.346 4.696 4.350 0.001 0.000 0.299 100 T C -0.369 174.358 174.700 0.044 0.000 1.011 100 T CA -0.732 61.404 62.100 0.060 0.000 0.975 100 T CB 1.473 70.378 68.868 0.062 0.000 0.962 100 T HN 0.436 nan 8.240 nan 0.000 0.448 101 Q N 2.496 122.303 119.800 0.012 0.000 2.261 101 Q HA 0.735 5.076 4.340 0.001 0.000 0.252 101 Q C -0.818 175.187 176.000 0.008 0.000 0.915 101 Q CA -0.227 55.571 55.803 -0.009 0.000 0.915 101 Q CB 0.883 29.581 28.738 -0.068 0.000 1.204 101 Q HN 0.888 nan 8.270 nan 0.000 0.421 102 A N 3.742 126.576 122.820 0.024 0.000 2.599 102 A HA 0.700 5.021 4.320 0.001 0.000 0.290 102 A C -1.545 176.057 177.584 0.030 0.000 1.101 102 A CA -0.992 51.061 52.037 0.027 0.000 0.674 102 A CB 1.440 20.465 19.000 0.043 0.000 1.277 102 A HN 0.812 nan 8.150 nan 0.000 0.419 103 N N 0.829 119.539 118.700 0.017 0.000 2.483 103 N HA 0.599 5.339 4.740 0.001 0.000 0.267 103 N C -1.163 174.340 175.510 -0.012 0.000 0.998 103 N CA -0.553 52.498 53.050 0.003 0.000 0.918 103 N CB 1.477 39.955 38.487 -0.015 0.000 1.215 103 N HN 0.437 nan 8.380 nan 0.000 0.500 104 K N 0.743 121.137 120.400 -0.009 0.000 2.536 104 K HA 0.351 4.671 4.320 0.001 0.000 0.269 104 K C -0.794 175.782 176.600 -0.041 0.000 0.965 104 K CA -0.749 55.532 56.287 -0.010 0.000 0.860 104 K CB 1.123 33.670 32.500 0.079 0.000 1.423 104 K HN 0.494 nan 8.250 nan 0.000 0.438 105 H N 1.446 120.556 119.070 0.068 0.000 2.790 105 H HA 0.208 4.765 4.556 0.001 0.000 0.358 105 H C 0.462 175.821 175.328 0.051 0.000 1.103 105 H CA 0.195 56.279 56.048 0.058 0.000 1.426 105 H CB 0.720 30.509 29.762 0.044 0.000 1.424 105 H HN 0.503 nan 8.280 nan 0.000 0.599 106 I N -0.018 120.639 120.570 0.146 0.000 2.607 106 I HA 0.522 4.692 4.170 0.001 0.000 0.305 106 I C -0.535 175.522 176.117 -0.100 0.000 0.995 106 I CA -0.934 60.379 61.300 0.023 0.000 1.148 106 I CB 1.627 39.701 38.000 0.123 0.000 1.323 106 I HN 0.305 nan 8.210 nan 0.000 0.461 107 I N 6.025 126.403 120.570 -0.320 0.000 2.418 107 I HA 0.495 4.666 4.170 0.001 0.000 0.287 107 I C -0.472 175.407 176.117 -0.397 0.000 1.008 107 I CA -0.946 60.191 61.300 -0.273 0.000 1.104 107 I CB 1.939 39.811 38.000 -0.213 0.000 1.264 107 I HN 0.558 nan 8.210 nan 0.000 0.438 108 V N 2.618 122.409 119.914 -0.205 0.000 2.823 108 V HA 0.926 5.046 4.120 0.001 0.000 0.312 108 V C -0.067 175.984 176.094 -0.073 0.000 1.072 108 V CA -0.729 61.477 62.300 -0.158 0.000 0.937 108 V CB 1.710 33.441 31.823 -0.153 0.000 1.013 108 V HN 0.750 nan 8.190 nan 0.000 0.430 109 A N 2.269 125.062 122.820 -0.045 0.000 2.309 109 A HA 0.762 5.083 4.320 0.001 0.000 0.298 109 A C -0.096 177.397 177.584 -0.152 0.000 1.165 109 A CA -0.306 51.725 52.037 -0.011 0.000 0.821 109 A CB 0.426 19.494 19.000 0.113 0.000 1.102 109 A HN 1.166 nan 8.150 nan 0.000 0.500 110 c N 1.390 119.871 118.600 -0.198 0.000 2.561 110 c HA 0.846 5.416 4.570 0.001 0.000 0.319 110 c C 0.047 173.793 174.090 -0.574 0.000 1.198 110 c CA -0.460 55.525 56.329 -0.574 0.000 1.665 110 c CB 0.952 42.851 42.510 -1.019 0.000 2.258 110 c HN 0.963 nan 8.230 nan 0.000 0.493 111 E N 0.199 120.079 120.200 -0.533 0.000 2.390 111 E HA 0.593 4.944 4.350 0.001 0.000 0.280 111 E C -0.312 176.256 176.600 -0.054 0.000 0.992 111 E CA -0.209 56.100 56.400 -0.151 0.000 0.790 111 E CB 2.371 32.025 29.700 -0.076 0.000 1.248 111 E HN 1.285 nan 8.360 nan 0.000 0.447 112 G N 1.817 110.698 108.800 0.136 0.000 2.592 112 G HA2 -0.179 3.782 3.960 0.001 0.000 0.684 112 G HA3 -0.179 3.782 3.960 0.001 0.000 0.684 112 G C -1.180 173.799 174.900 0.131 0.000 1.291 112 G CA -0.454 44.699 45.100 0.089 0.000 0.891 112 G HN 0.583 nan 8.290 nan 0.000 0.544 113 N N 1.034 119.773 118.700 0.063 0.000 2.531 113 N HA 0.538 5.278 4.740 0.001 0.000 0.268 113 N C -1.762 173.763 175.510 0.025 0.000 1.023 113 N CA -1.138 51.940 53.050 0.047 0.000 0.896 113 N CB 1.340 39.842 38.487 0.025 0.000 1.233 113 N HN 0.687 nan 8.380 nan 0.000 0.512 114 P HA 0.018 nan 4.420 nan 0.000 0.272 114 P C -1.237 176.103 177.300 0.066 0.000 1.230 114 P CA -0.037 63.083 63.100 0.034 0.000 0.788 114 P CB 0.709 32.414 31.700 0.009 0.000 0.949 115 Y N 2.415 122.664 120.300 -0.084 0.000 2.556 115 Y HA 0.365 4.916 4.550 0.001 0.000 0.352 115 Y C 0.067 175.877 175.900 -0.150 0.000 1.006 115 Y CA -0.386 57.648 58.100 -0.110 0.000 1.277 115 Y CB -0.100 38.288 38.460 -0.120 0.000 1.136 115 Y HN 0.264 nan 8.280 nan 0.000 0.523 116 V N 3.974 123.698 119.914 -0.316 0.000 3.102 116 V HA 0.759 4.880 4.120 0.001 0.000 0.312 116 V C -2.974 172.837 176.094 -0.473 0.000 1.135 116 V CA -3.348 58.755 62.300 -0.329 0.000 1.022 116 V CB 2.006 33.710 31.823 -0.197 0.000 1.056 116 V HN 0.467 nan 8.190 nan 0.000 0.436 117 P HA 0.301 nan 4.420 nan 0.000 0.271 117 P C 0.472 177.304 177.300 -0.780 0.000 1.216 117 P CA 0.285 62.878 63.100 -0.845 0.000 0.771 117 P CB 1.082 31.922 31.700 -1.434 0.000 0.864 118 V N -0.323 119.263 119.914 -0.547 0.000 3.497 118 V HA 0.373 4.494 4.120 0.001 0.000 0.272 118 V C -0.021 175.886 176.094 -0.312 0.000 1.474 118 V CA 0.362 62.436 62.300 -0.378 0.000 1.025 118 V CB -0.871 30.690 31.823 -0.436 0.000 0.820 118 V HN 0.451 nan 8.190 nan 0.000 0.437 119 H N -0.665 118.481 119.070 0.127 0.000 2.996 119 H HA 0.584 5.141 4.556 0.001 0.000 0.368 119 H C -1.847 173.645 175.328 0.274 0.000 1.185 119 H CA -0.507 55.698 56.048 0.263 0.000 1.160 119 H CB 2.497 32.326 29.762 0.111 0.000 1.820 119 H HN 0.204 nan 8.280 nan 0.000 0.547 120 F N 2.132 122.193 119.950 0.185 0.000 2.371 120 F HA 0.138 4.665 4.527 0.000 0.000 0.363 120 F C 0.591 176.367 175.800 -0.040 0.000 1.122 120 F CA -0.221 57.734 58.000 -0.074 0.000 1.129 120 F CB 0.721 39.270 39.000 -0.753 0.000 1.173 120 F HN 0.648 nan 8.300 nan 0.000 0.489 121 D N 3.661 123.866 120.400 -0.325 0.000 2.197 121 D HA 0.335 4.975 4.640 0.001 0.000 0.212 121 D C -0.152 176.047 176.300 -0.168 0.000 0.963 121 D CA 1.199 55.097 54.000 -0.171 0.000 0.864 121 D CB 0.431 41.137 40.800 -0.158 0.000 1.009 121 D HN 0.574 nan 8.370 nan 0.000 0.479 122 A N -1.143 121.441 122.820 -0.394 0.000 2.544 122 A HA 0.559 4.880 4.320 0.001 0.000 0.291 122 A C -1.121 176.358 177.584 -0.175 0.000 1.055 122 A CA -0.269 51.686 52.037 -0.136 0.000 0.651 122 A CB 0.733 19.693 19.000 -0.068 0.000 1.296 122 A HN 0.157 nan 8.150 nan 0.000 0.431 123 S N -0.530 115.227 115.700 0.095 0.000 2.621 123 S HA 0.905 5.376 4.470 0.001 0.000 0.302 123 S C -0.015 174.640 174.600 0.092 0.000 1.093 123 S CA 0.064 58.338 58.200 0.123 0.000 1.017 123 S CB 1.234 64.576 63.200 0.235 0.000 1.077 123 S HN 2.278 nan 8.310 nan 0.000 0.517 124 V N 0.000 119.984 119.914 0.117 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.372 62.300 0.120 0.000 1.235 124 V CB 0.000 31.870 31.823 0.078 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556