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 1xpt_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 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.509 32.500 0.016 0.000 1.064 2 E N 3.141 123.355 120.200 0.023 0.000 2.167 2 E HA 0.150 4.500 4.350 0.000 0.000 0.284 2 E C -0.185 176.435 176.600 0.035 0.000 1.016 2 E CA -0.419 55.998 56.400 0.029 0.000 0.817 2 E CB 0.909 30.626 29.700 0.029 0.000 1.080 2 E HN 0.570 nan 8.360 nan 0.000 0.397 3 T N 1.342 115.919 114.554 0.038 0.000 2.813 3 T HA 0.256 4.606 4.350 0.000 0.000 0.297 3 T C 1.269 176.003 174.700 0.057 0.000 1.036 3 T CA -0.097 62.028 62.100 0.042 0.000 1.044 3 T CB 1.539 70.430 68.868 0.038 0.000 0.993 3 T HN 0.494 nan 8.240 nan 0.000 0.535 4 A N 1.515 124.370 122.820 0.058 0.000 1.933 4 A HA 0.158 4.478 4.320 0.000 0.000 0.218 4 A C 2.651 180.301 177.584 0.110 0.000 1.175 4 A CA 1.789 53.874 52.037 0.081 0.000 0.628 4 A CB -1.510 17.527 19.000 0.060 0.000 0.814 4 A HN 1.255 nan 8.150 nan 0.000 0.444 5 A N -0.237 122.630 122.820 0.078 0.000 1.933 5 A HA 0.187 4.507 4.320 0.000 0.000 0.218 5 A C 2.469 180.141 177.584 0.145 0.000 1.175 5 A CA 1.968 54.057 52.037 0.087 0.000 0.628 5 A CB -0.889 18.135 19.000 0.040 0.000 0.814 5 A HN 1.025 nan 8.150 nan 0.000 0.444 6 A N -0.407 122.478 122.820 0.107 0.000 1.929 6 A HA -0.100 4.220 4.320 0.000 0.000 0.216 6 A C 2.121 179.769 177.584 0.106 0.000 1.176 6 A CA 1.774 53.870 52.037 0.098 0.000 0.628 6 A CB -0.378 18.660 19.000 0.064 0.000 0.816 6 A HN 0.522 nan 8.150 nan 0.000 0.444 7 K N -1.419 119.048 120.400 0.111 0.000 2.148 7 K HA -0.123 4.197 4.320 0.000 0.000 0.204 7 K C 1.753 178.426 176.600 0.122 0.000 1.050 7 K CA 1.362 57.703 56.287 0.089 0.000 0.942 7 K CB -0.285 32.267 32.500 0.087 0.000 0.724 7 K HN 0.433 nan 8.250 nan 0.000 0.446 8 F N 2.304 122.301 119.950 0.078 0.000 2.102 8 F HA -0.151 4.376 4.527 0.000 0.000 0.298 8 F C 1.736 177.612 175.800 0.127 0.000 1.105 8 F CA 1.699 59.795 58.000 0.160 0.000 1.239 8 F CB 0.027 39.120 39.000 0.155 0.000 0.991 8 F HN 0.097 nan 8.300 nan 0.000 0.474 9 E N -0.036 120.291 120.200 0.212 0.000 2.110 9 E HA -0.259 4.091 4.350 0.000 0.000 0.193 9 E C 2.277 178.868 176.600 -0.016 0.000 0.988 9 E CA 1.209 57.665 56.400 0.093 0.000 0.804 9 E CB -0.306 29.480 29.700 0.144 0.000 0.745 9 E HN 0.434 nan 8.360 nan 0.000 0.458 10 R N 1.078 121.565 120.500 -0.021 0.000 2.066 10 R HA -0.139 4.201 4.340 0.000 0.000 0.232 10 R C 2.165 178.393 176.300 -0.119 0.000 1.131 10 R CA 1.443 57.520 56.100 -0.039 0.000 0.955 10 R CB 0.080 30.364 30.300 -0.026 0.000 0.851 10 R HN 0.176 nan 8.270 nan 0.000 0.432 11 Q N -1.294 118.326 119.800 -0.300 0.000 2.230 11 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 11 Q C 1.028 176.410 176.000 -1.030 0.000 0.963 11 Q CA 0.926 56.341 55.803 -0.647 0.000 0.866 11 Q CB 0.336 28.548 28.738 -0.877 0.000 0.931 11 Q HN 0.613 nan 8.270 nan 0.000 0.452 12 H N -2.060 116.706 119.070 -0.506 0.000 3.457 12 H HA 0.242 4.798 4.556 0.000 0.000 0.255 12 H C 0.215 175.392 175.328 -0.251 0.000 1.082 12 H CA -0.036 55.640 56.048 -0.620 0.000 1.189 12 H CB 0.871 30.042 29.762 -0.985 0.000 1.511 12 H HN 0.095 nan 8.280 nan 0.000 0.527 13 M N 1.562 121.146 119.600 -0.026 0.000 2.188 13 M HA 0.203 4.683 4.480 0.000 0.000 0.357 13 M C -0.512 175.875 176.300 0.144 0.000 1.204 13 M CA -0.071 55.271 55.300 0.071 0.000 1.095 13 M CB 1.355 34.001 32.600 0.077 0.000 1.604 13 M HN -0.008 nan 8.290 nan 0.000 0.464 14 D N 1.064 121.554 120.400 0.150 0.000 2.586 14 D HA 0.277 4.917 4.640 0.000 0.000 0.254 14 D C -0.035 176.406 176.300 0.235 0.000 1.248 14 D CA -0.042 54.067 54.000 0.182 0.000 0.843 14 D CB 0.730 41.673 40.800 0.238 0.000 1.332 14 D HN 0.428 nan 8.370 nan 0.000 0.523 15 S N -0.336 115.449 115.700 0.142 0.000 2.607 15 S HA -0.077 4.393 4.470 0.000 0.000 0.224 15 S C 1.784 176.435 174.600 0.084 0.000 0.969 15 S CA 0.548 58.819 58.200 0.118 0.000 0.927 15 S CB 0.015 63.265 63.200 0.084 0.000 0.772 15 S HN 0.510 nan 8.310 nan 0.000 0.533 16 S N 1.004 116.748 115.700 0.074 0.000 2.593 16 S HA 0.079 4.549 4.470 0.000 0.000 0.217 16 S C 0.640 175.234 174.600 -0.011 0.000 0.966 16 S CA -0.197 58.020 58.200 0.029 0.000 0.914 16 S CB -0.242 62.970 63.200 0.020 0.000 0.776 16 S HN 0.428 nan 8.310 nan 0.000 0.523 17 T N 0.066 114.591 114.554 -0.048 0.000 2.896 17 T HA 0.535 4.885 4.350 0.000 0.000 0.297 17 T C 0.759 175.333 174.700 -0.210 0.000 1.108 17 T CA -0.243 61.756 62.100 -0.169 0.000 1.004 17 T CB 1.731 70.402 68.868 -0.328 0.000 1.159 17 T HN 0.125 nan 8.240 nan 0.000 0.499 18 S N -0.203 115.381 115.700 -0.194 0.000 2.470 18 S HA 0.551 5.021 4.470 0.000 0.000 0.225 18 S C 0.787 175.253 174.600 -0.223 0.000 1.006 18 S CA 0.242 58.363 58.200 -0.131 0.000 0.934 18 S CB -0.199 62.953 63.200 -0.080 0.000 0.778 18 S HN 1.380 nan 8.310 nan 0.000 0.517 19 A N 0.172 122.731 122.820 -0.434 0.000 2.540 19 A HA 0.760 5.080 4.320 0.000 0.000 0.291 19 A C -0.877 176.320 177.584 -0.646 0.000 1.083 19 A CA -0.546 51.194 52.037 -0.495 0.000 0.650 19 A CB -0.011 18.866 19.000 -0.205 0.000 1.292 19 A HN 1.033 nan 8.150 nan 0.000 0.435 20 A N 0.770 123.227 122.820 -0.606 0.000 2.522 20 A HA 0.474 4.794 4.320 0.000 0.000 0.256 20 A C 1.375 178.762 177.584 -0.329 0.000 1.086 20 A CA 0.555 52.160 52.037 -0.719 0.000 0.763 20 A CB -0.484 18.172 19.000 -0.573 0.000 1.024 20 A HN 2.021 nan 8.150 nan 0.000 0.502 21 S N 1.939 117.506 115.700 -0.222 0.000 2.423 21 S HA 0.051 4.521 4.470 0.000 0.000 0.231 21 S C 0.889 175.468 174.600 -0.034 0.000 1.014 21 S CA 0.842 58.988 58.200 -0.090 0.000 0.965 21 S CB -0.569 62.610 63.200 -0.035 0.000 0.785 21 S HN 1.819 nan 8.310 nan 0.000 0.495 22 S N 0.181 115.886 115.700 0.009 0.000 2.656 22 S HA 0.515 4.985 4.470 0.000 0.000 0.273 22 S C 0.446 175.083 174.600 0.062 0.000 1.168 22 S CA -0.147 58.070 58.200 0.029 0.000 0.817 22 S CB 0.986 64.207 63.200 0.035 0.000 1.146 22 S HN 0.395 nan 8.310 nan 0.000 0.475 23 S N 0.123 115.854 115.700 0.052 0.000 2.603 23 S HA 0.071 4.541 4.470 0.000 0.000 0.229 23 S C 0.800 175.453 174.600 0.089 0.000 0.972 23 S CA 0.391 58.631 58.200 0.068 0.000 0.935 23 S CB -0.751 62.478 63.200 0.048 0.000 0.769 23 S HN 0.655 nan 8.310 nan 0.000 0.536 24 N N 0.051 118.802 118.700 0.085 0.000 2.236 24 N HA 0.125 4.865 4.740 0.000 0.000 0.196 24 N C 0.826 176.379 175.510 0.071 0.000 1.114 24 N CA -0.042 53.050 53.050 0.069 0.000 0.859 24 N CB -0.060 38.449 38.487 0.036 0.000 0.982 24 N HN 0.549 nan 8.380 nan 0.000 0.493 25 Y N 1.346 121.631 120.300 -0.024 0.000 2.081 25 Y HA -0.356 4.194 4.550 0.000 0.000 0.280 25 Y C 2.458 178.313 175.900 -0.075 0.000 1.163 25 Y CA 1.849 59.912 58.100 -0.062 0.000 1.135 25 Y CB -0.517 37.903 38.460 -0.066 0.000 0.970 25 Y HN 0.070 nan 8.280 nan 0.000 0.498 26 c N 0.873 119.518 118.600 0.075 0.000 2.413 26 c HA -0.217 4.353 4.570 0.000 0.000 0.276 26 c C 2.536 176.553 174.090 -0.120 0.000 1.236 26 c CA 1.372 57.678 56.329 -0.039 0.000 1.735 26 c CB -1.455 41.122 42.510 0.111 0.000 2.031 26 c HN 0.653 nan 8.230 nan 0.000 0.474 27 N N 0.748 119.466 118.700 0.029 0.000 2.061 27 N HA -0.166 4.574 4.740 0.000 0.000 0.193 27 N C 1.783 177.272 175.510 -0.036 0.000 1.030 27 N CA 1.505 54.606 53.050 0.085 0.000 0.856 27 N CB -0.560 37.982 38.487 0.091 0.000 1.023 27 N HN 0.680 nan 8.380 nan 0.000 0.424 28 Q N -0.406 119.318 119.800 -0.125 0.000 2.046 28 Q HA 0.044 4.384 4.340 0.000 0.000 0.200 28 Q C 1.972 177.815 176.000 -0.263 0.000 0.975 28 Q CA 0.934 56.631 55.803 -0.177 0.000 0.836 28 Q CB -0.046 28.571 28.738 -0.200 0.000 0.896 28 Q HN 0.310 nan 8.270 nan 0.000 0.428 29 M N -0.242 119.081 119.600 -0.461 0.000 2.200 29 M HA -0.062 4.418 4.480 0.000 0.000 0.265 29 M C 2.067 178.223 176.300 -0.240 0.000 1.066 29 M CA 1.129 56.105 55.300 -0.540 0.000 1.127 29 M CB -0.545 31.353 32.600 -1.170 0.000 1.379 29 M HN 0.302 nan 8.290 nan 0.000 0.420 30 M N -0.029 119.462 119.600 -0.181 0.000 2.117 30 M HA -0.180 4.300 4.480 0.000 0.000 0.262 30 M C 2.112 178.381 176.300 -0.051 0.000 1.065 30 M CA 1.595 56.819 55.300 -0.127 0.000 1.114 30 M CB -1.233 31.128 32.600 -0.397 0.000 1.361 30 M HN 0.186 nan 8.290 nan 0.000 0.408 31 K N 0.544 120.916 120.400 -0.046 0.000 2.025 31 K HA -0.096 4.224 4.320 0.000 0.000 0.207 31 K C 2.071 178.650 176.600 -0.035 0.000 1.049 31 K CA 1.841 58.118 56.287 -0.015 0.000 0.933 31 K CB -0.037 32.455 32.500 -0.014 0.000 0.714 31 K HN 0.358 nan 8.250 nan 0.000 0.438 32 S N -0.029 115.626 115.700 -0.075 0.000 2.447 32 S HA -0.017 4.453 4.470 0.000 0.000 0.233 32 S C 1.556 176.124 174.600 -0.053 0.000 1.006 32 S CA 0.409 58.565 58.200 -0.073 0.000 0.957 32 S CB -0.093 63.042 63.200 -0.108 0.000 0.773 32 S HN 0.178 nan 8.310 nan 0.000 0.507 33 R N 1.377 121.852 120.500 -0.041 0.000 2.334 33 R HA 0.260 4.600 4.340 0.000 0.000 0.220 33 R C 0.103 176.395 176.300 -0.013 0.000 0.917 33 R CA 0.051 56.144 56.100 -0.013 0.000 1.073 33 R CB -1.145 29.183 30.300 0.046 0.000 1.056 33 R HN 0.419 nan 8.270 nan 0.000 0.506 34 N N 0.250 118.944 118.700 -0.009 0.000 2.776 34 N HA -0.165 4.575 4.740 0.000 0.000 0.250 34 N C 0.267 175.782 175.510 0.008 0.000 1.112 34 N CA 0.465 53.517 53.050 0.004 0.000 0.733 34 N CB -1.353 37.135 38.487 0.003 0.000 1.097 34 N HN 0.271 nan 8.380 nan 0.000 0.558 35 L N -0.849 120.374 121.223 0.001 0.000 2.558 35 L HA 0.100 4.440 4.340 0.000 0.000 0.225 35 L C 1.610 178.514 176.870 0.056 0.000 1.128 35 L CA 1.410 56.247 54.840 -0.006 0.000 0.868 35 L CB -0.045 41.976 42.059 -0.064 0.000 1.006 35 L HN 0.323 nan 8.230 nan 0.000 0.454 36 T N -5.380 109.233 114.554 0.098 0.000 3.182 36 T HA 0.087 4.437 4.350 0.000 0.000 0.277 36 T C 1.437 176.276 174.700 0.232 0.000 1.013 36 T CA -0.436 61.776 62.100 0.188 0.000 0.900 36 T CB 0.347 69.340 68.868 0.209 0.000 1.098 36 T HN 0.028 nan 8.240 nan 0.000 0.543 37 K N 1.708 122.196 120.400 0.147 0.000 1.991 37 K HA -0.147 4.173 4.320 0.000 0.000 0.212 37 K C 0.914 177.645 176.600 0.218 0.000 1.049 37 K CA 1.981 58.358 56.287 0.151 0.000 0.932 37 K CB -0.103 32.442 32.500 0.075 0.000 0.717 37 K HN 0.303 nan 8.250 nan 0.000 0.441 38 D N -0.369 120.069 120.400 0.062 0.000 2.441 38 D HA 0.050 4.690 4.640 0.000 0.000 0.210 38 D C -0.125 175.829 176.300 -0.576 0.000 1.102 38 D CA 0.131 54.057 54.000 -0.124 0.000 0.840 38 D CB 0.721 41.472 40.800 -0.082 0.000 0.990 38 D HN 0.311 nan 8.370 nan 0.000 0.505 39 R N -1.478 118.798 120.500 -0.373 0.000 2.690 39 R HA 0.449 4.789 4.340 0.000 0.000 0.269 39 R C -1.388 174.910 176.300 -0.003 0.000 1.037 39 R CA -0.705 55.156 56.100 -0.397 0.000 0.877 39 R CB 0.302 30.466 30.300 -0.227 0.000 1.255 39 R HN -0.235 nan 8.270 nan 0.000 0.467 40 c N 2.145 120.798 118.600 0.088 0.000 2.383 40 c HA 0.272 4.842 4.570 0.000 0.000 0.350 40 c C 0.413 174.590 174.090 0.145 0.000 1.173 40 c CA -0.315 56.123 56.329 0.181 0.000 1.645 40 c CB -0.710 41.869 42.510 0.114 0.000 2.221 40 c HN 0.759 nan 8.230 nan 0.000 0.528 41 K N 6.158 126.661 120.400 0.171 0.000 2.491 41 K HA -0.000 4.320 4.320 0.000 0.000 0.279 41 K C -0.917 175.803 176.600 0.200 0.000 1.026 41 K CA -0.513 55.846 56.287 0.120 0.000 1.070 41 K CB 0.790 33.323 32.500 0.055 0.000 0.887 41 K HN 0.422 nan 8.250 nan 0.000 0.481 42 P HA -0.074 nan 4.420 nan 0.000 0.221 42 P C -0.335 177.073 177.300 0.179 0.000 1.150 42 P CA 0.623 63.803 63.100 0.134 0.000 0.800 42 P CB 0.377 32.116 31.700 0.066 0.000 0.787 43 V N -0.246 119.743 119.914 0.124 0.000 2.888 43 V HA 0.490 4.610 4.120 0.000 0.000 0.309 43 V C -0.946 175.142 176.094 -0.010 0.000 1.114 43 V CA -0.602 61.747 62.300 0.081 0.000 0.940 43 V CB 2.046 33.902 31.823 0.056 0.000 1.021 43 V HN 0.018 nan 8.190 nan 0.000 0.426 44 N N 0.807 119.449 118.700 -0.097 0.000 2.431 44 N HA 0.597 5.337 4.740 0.000 0.000 0.275 44 N C -1.309 173.983 175.510 -0.364 0.000 1.091 44 N CA -0.266 52.622 53.050 -0.270 0.000 0.922 44 N CB 2.402 40.632 38.487 -0.428 0.000 1.666 44 N HN 0.647 nan 8.380 nan 0.000 0.484 45 T N 2.457 116.706 114.554 -0.509 0.000 2.797 45 T HA 0.531 4.881 4.350 0.000 0.000 0.279 45 T C -1.022 173.262 174.700 -0.693 0.000 0.991 45 T CA -0.158 61.582 62.100 -0.600 0.000 0.979 45 T CB 0.237 68.505 68.868 -0.999 0.000 0.943 45 T HN 0.240 nan 8.240 nan 0.000 0.444 46 F N 1.672 121.442 119.950 -0.299 0.000 2.450 46 F HA 0.617 5.144 4.527 0.000 0.000 0.332 46 F C -0.011 175.495 175.800 -0.489 0.000 1.093 46 F CA -0.963 56.855 58.000 -0.303 0.000 1.003 46 F CB 1.578 40.514 39.000 -0.107 0.000 1.151 46 F HN 0.179 nan 8.300 nan 0.000 0.474 47 V N 3.102 122.864 119.914 -0.253 0.000 2.448 47 V HA 0.284 4.404 4.120 0.000 0.000 0.295 47 V C -0.491 175.419 176.094 -0.306 0.000 1.025 47 V CA -0.869 61.270 62.300 -0.269 0.000 0.859 47 V CB 1.313 33.121 31.823 -0.026 0.000 0.988 47 V HN 0.609 nan 8.190 nan 0.000 0.431 48 H N 4.165 123.268 119.070 0.056 0.000 2.482 48 H HA 0.575 5.131 4.556 0.000 0.000 0.231 48 H C -0.284 175.064 175.328 0.034 0.000 1.612 48 H CA -0.242 55.825 56.048 0.031 0.000 1.279 48 H CB 0.369 30.122 29.762 -0.016 0.000 1.562 48 H HN 0.648 nan 8.280 nan 0.000 0.553 49 E N 0.492 120.763 120.200 0.119 0.000 2.449 49 E HA 0.189 4.539 4.350 0.000 0.000 0.278 49 E C -0.178 176.474 176.600 0.088 0.000 0.992 49 E CA -0.761 55.694 56.400 0.093 0.000 0.807 49 E CB 1.943 31.691 29.700 0.081 0.000 1.350 49 E HN 0.374 nan 8.360 nan 0.000 0.462 50 S N 0.106 115.849 115.700 0.073 0.000 2.579 50 S HA 0.055 4.525 4.470 0.000 0.000 0.275 50 S C 1.168 175.815 174.600 0.078 0.000 1.345 50 S CA -0.463 57.778 58.200 0.068 0.000 1.031 50 S CB 0.586 63.818 63.200 0.053 0.000 0.892 50 S HN 0.562 nan 8.310 nan 0.000 0.529 51 L N 3.076 124.347 121.223 0.080 0.000 2.046 51 L HA 0.066 4.406 4.340 0.000 0.000 0.208 51 L C 2.605 179.517 176.870 0.069 0.000 1.077 51 L CA 2.462 57.357 54.840 0.092 0.000 0.747 51 L CB -1.539 40.572 42.059 0.088 0.000 0.896 51 L HN 0.954 nan 8.230 nan 0.000 0.432 52 A N -0.795 122.056 122.820 0.051 0.000 1.908 52 A HA -0.242 4.078 4.320 0.000 0.000 0.218 52 A C 2.018 179.621 177.584 0.032 0.000 1.181 52 A CA 2.003 54.061 52.037 0.036 0.000 0.627 52 A CB -0.871 18.148 19.000 0.031 0.000 0.818 52 A HN 0.559 nan 8.150 nan 0.000 0.445 53 D N -0.564 119.862 120.400 0.042 0.000 2.178 53 D HA -0.066 4.574 4.640 0.000 0.000 0.202 53 D C 2.022 178.345 176.300 0.039 0.000 0.974 53 D CA 1.249 55.274 54.000 0.041 0.000 0.841 53 D CB -0.176 40.654 40.800 0.050 0.000 0.953 53 D HN 0.245 nan 8.370 nan 0.000 0.478 54 V N 0.605 120.555 119.914 0.059 0.000 2.407 54 V HA -0.174 3.946 4.120 0.000 0.000 0.245 54 V C 2.368 178.465 176.094 0.006 0.000 1.041 54 V CA 1.269 63.612 62.300 0.072 0.000 1.040 54 V CB -0.390 31.534 31.823 0.167 0.000 0.671 54 V HN 0.132 nan 8.190 nan 0.000 0.455 55 Q N -0.056 119.743 119.800 -0.002 0.000 2.226 55 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 55 Q C 2.265 178.216 176.000 -0.082 0.000 0.975 55 Q CA 1.538 57.305 55.803 -0.059 0.000 0.866 55 Q CB -0.337 28.383 28.738 -0.030 0.000 0.915 55 Q HN 0.672 nan 8.270 nan 0.000 0.440 56 A N 0.046 122.837 122.820 -0.049 0.000 2.119 56 A HA -0.064 4.256 4.320 0.000 0.000 0.217 56 A C 2.116 179.639 177.584 -0.101 0.000 1.153 56 A CA 0.627 52.631 52.037 -0.055 0.000 0.692 56 A CB -0.225 18.768 19.000 -0.013 0.000 0.799 56 A HN 0.204 nan 8.150 nan 0.000 0.458 57 V N -0.932 118.914 119.914 -0.114 0.000 2.720 57 V HA -0.289 3.831 4.120 0.000 0.000 0.256 57 V C 2.237 178.186 176.094 -0.241 0.000 1.082 57 V CA 1.735 63.945 62.300 -0.150 0.000 1.101 57 V CB -1.111 30.651 31.823 -0.102 0.000 0.693 57 V HN 0.716 nan 8.190 nan 0.000 0.479 58 c N -0.220 118.188 118.600 -0.320 0.000 2.466 58 c HA -0.014 4.556 4.570 0.000 0.000 0.283 58 c C 2.343 176.027 174.090 -0.675 0.000 1.472 58 c CA 0.948 56.911 56.329 -0.610 0.000 1.765 58 c CB -1.314 40.900 42.510 -0.493 0.000 1.724 58 c HN 0.555 nan 8.230 nan 0.000 0.560 59 S N -0.675 114.811 115.700 -0.357 0.000 2.650 59 S HA 0.123 4.593 4.470 0.000 0.000 0.240 59 S C 0.808 175.330 174.600 -0.130 0.000 1.007 59 S CA -0.153 57.921 58.200 -0.209 0.000 0.984 59 S CB 0.296 63.446 63.200 -0.084 0.000 0.910 59 S HN 0.679 nan 8.310 nan 0.000 0.509 60 Q N 1.392 121.066 119.800 -0.209 0.000 3.060 60 Q HA 0.335 4.676 4.340 0.000 0.000 0.211 60 Q C 0.140 176.069 176.000 -0.117 0.000 1.164 60 Q CA -0.546 55.059 55.803 -0.328 0.000 0.373 60 Q CB 0.233 28.525 28.738 -0.743 0.000 5.666 60 Q HN 0.056 nan 8.270 nan 0.000 0.318 61 K N 2.366 122.608 120.400 -0.263 0.000 2.338 61 K HA 0.042 4.362 4.320 0.000 0.000 0.290 61 K C -0.607 176.036 176.600 0.072 0.000 1.069 61 K CA 0.037 56.328 56.287 0.007 0.000 0.941 61 K CB 0.113 32.606 32.500 -0.013 0.000 1.023 61 K HN 0.376 nan 8.250 nan 0.000 0.477 62 N N 3.962 122.709 118.700 0.078 0.000 2.475 62 N HA 0.094 4.834 4.740 0.000 0.000 0.267 62 N C -0.752 174.641 175.510 -0.194 0.000 1.169 62 N CA -0.350 52.573 53.050 -0.211 0.000 0.947 62 N CB 0.740 39.151 38.487 -0.127 0.000 1.061 62 N HN 0.354 nan 8.380 nan 0.000 0.466 63 V N 0.299 120.045 119.914 -0.278 0.000 3.130 63 V HA 0.803 4.923 4.120 0.000 0.000 0.310 63 V C -0.173 175.809 176.094 -0.187 0.000 1.158 63 V CA -1.225 60.969 62.300 -0.176 0.000 1.029 63 V CB 0.988 32.733 31.823 -0.130 0.000 1.057 63 V HN 0.696 nan 8.190 nan 0.000 0.436 64 A N 0.887 123.634 122.820 -0.123 0.000 2.371 64 A HA 0.605 4.925 4.320 0.000 0.000 0.257 64 A C 0.446 177.975 177.584 -0.093 0.000 1.089 64 A CA -0.099 51.876 52.037 -0.103 0.000 0.794 64 A CB -0.033 18.925 19.000 -0.069 0.000 1.029 64 A HN 1.206 nan 8.150 nan 0.000 0.488 65 c N 1.093 119.644 118.600 -0.082 0.000 2.563 65 c HA 0.228 4.798 4.570 0.000 0.000 0.358 65 c C 2.072 176.146 174.090 -0.027 0.000 1.336 65 c CA -0.549 55.751 56.329 -0.050 0.000 2.454 65 c CB 0.332 42.818 42.510 -0.040 0.000 2.448 65 c HN 1.023 nan 8.230 nan 0.000 0.670 66 K N 1.419 121.820 120.400 0.002 0.000 2.211 66 K HA -0.148 4.172 4.320 0.000 0.000 0.204 66 K C 1.210 177.812 176.600 0.003 0.000 1.047 66 K CA 1.626 57.918 56.287 0.008 0.000 0.935 66 K CB -0.167 32.353 32.500 0.034 0.000 0.728 66 K HN 0.741 nan 8.250 nan 0.000 0.452 67 N N -0.529 118.169 118.700 -0.004 0.000 2.313 67 N HA 0.020 4.760 4.740 0.000 0.000 0.207 67 N C 0.840 176.335 175.510 -0.025 0.000 1.141 67 N CA 0.793 53.834 53.050 -0.015 0.000 0.830 67 N CB 0.653 39.125 38.487 -0.024 0.000 1.008 67 N HN 0.221 nan 8.380 nan 0.000 0.481 68 G N -0.493 108.290 108.800 -0.028 0.000 2.199 68 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 68 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 68 G C -0.044 174.831 174.900 -0.041 0.000 0.982 68 G CA 0.237 45.318 45.100 -0.032 0.000 0.632 68 G HN 0.505 nan 8.290 nan 0.000 0.529 69 Q N -0.007 119.764 119.800 -0.049 0.000 2.524 69 Q HA 0.436 4.776 4.340 0.000 0.000 0.246 69 Q C 1.485 177.443 176.000 -0.070 0.000 1.063 69 Q CA 1.002 56.771 55.803 -0.056 0.000 0.945 69 Q CB 0.390 29.087 28.738 -0.067 0.000 1.292 69 Q HN 0.547 nan 8.270 nan 0.000 0.518 70 T N -2.872 111.640 114.554 -0.070 0.000 3.132 70 T HA 0.057 4.407 4.350 0.000 0.000 0.274 70 T C 0.343 174.960 174.700 -0.139 0.000 1.011 70 T CA -0.431 61.609 62.100 -0.099 0.000 0.899 70 T CB -0.057 68.769 68.868 -0.071 0.000 1.089 70 T HN 0.600 nan 8.240 nan 0.000 0.543 71 N N 0.743 119.378 118.700 -0.107 0.000 2.378 71 N HA 0.175 4.915 4.740 0.000 0.000 0.243 71 N C -0.411 174.982 175.510 -0.195 0.000 1.137 71 N CA -0.437 52.569 53.050 -0.074 0.000 0.862 71 N CB -0.778 37.751 38.487 0.070 0.000 1.116 71 N HN 0.288 nan 8.380 nan 0.000 0.499 72 c N 0.385 118.760 118.600 -0.375 0.000 2.358 72 c HA 0.612 5.183 4.570 0.000 0.000 0.354 72 c C -0.727 172.954 174.090 -0.680 0.000 1.183 72 c CA -0.328 55.800 56.329 -0.336 0.000 2.150 72 c CB -0.120 42.274 42.510 -0.192 0.000 2.361 72 c HN 0.455 nan 8.230 nan 0.000 0.535 73 Y N 0.603 120.828 120.300 -0.125 0.000 2.479 73 Y HA 0.428 4.978 4.550 0.000 0.000 0.338 73 Y C -0.130 175.669 175.900 -0.168 0.000 1.055 73 Y CA -0.435 57.584 58.100 -0.135 0.000 1.023 73 Y CB 1.175 39.550 38.460 -0.140 0.000 1.287 73 Y HN 0.604 nan 8.280 nan 0.000 0.447 74 Q N 2.117 121.895 119.800 -0.037 0.000 2.282 74 Q HA 0.519 4.859 4.340 0.000 0.000 0.260 74 Q C -0.539 175.385 176.000 -0.126 0.000 0.964 74 Q CA -0.843 54.912 55.803 -0.080 0.000 0.880 74 Q CB 1.437 30.125 28.738 -0.083 0.000 1.286 74 Q HN 0.803 nan 8.270 nan 0.000 0.445 75 S N 3.001 118.669 115.700 -0.053 0.000 2.549 75 S HA 0.063 4.533 4.470 0.000 0.000 0.283 75 S C 0.400 175.060 174.600 0.100 0.000 1.320 75 S CA -0.350 57.831 58.200 -0.032 0.000 1.058 75 S CB 0.343 63.574 63.200 0.051 0.000 0.882 75 S HN 0.646 nan 8.310 nan 0.000 0.498 76 Y N 2.362 122.742 120.300 0.134 0.000 2.242 76 Y HA 0.077 4.627 4.550 0.000 0.000 0.291 76 Y C 1.622 177.653 175.900 0.218 0.000 1.137 76 Y CA 0.254 58.436 58.100 0.136 0.000 1.181 76 Y CB -0.644 37.863 38.460 0.078 0.000 0.989 76 Y HN 0.585 nan 8.280 nan 0.000 0.527 77 S N -0.498 115.378 115.700 0.293 0.000 2.651 77 S HA 0.385 4.856 4.470 0.000 0.000 0.291 77 S C 0.223 174.805 174.600 -0.030 0.000 1.141 77 S CA -0.738 57.547 58.200 0.141 0.000 1.027 77 S CB 1.321 64.578 63.200 0.095 0.000 1.043 77 S HN 0.281 nan 8.310 nan 0.000 0.530 78 T N 0.092 114.528 114.554 -0.197 0.000 2.904 78 T HA 0.629 4.979 4.350 0.000 0.000 0.290 78 T C -0.217 174.425 174.700 -0.097 0.000 1.018 78 T CA -0.594 61.323 62.100 -0.305 0.000 1.075 78 T CB 0.133 68.831 68.868 -0.284 0.000 0.986 78 T HN 0.468 nan 8.240 nan 0.000 0.523 79 M N 1.601 121.166 119.600 -0.057 0.000 2.591 79 M HA 0.388 4.868 4.480 0.000 0.000 0.306 79 M C 0.076 176.387 176.300 0.018 0.000 1.190 79 M CA -0.933 54.371 55.300 0.006 0.000 0.889 79 M CB 2.557 35.181 32.600 0.041 0.000 1.728 79 M HN 0.737 nan 8.290 nan 0.000 0.458 80 S N 3.122 118.849 115.700 0.044 0.000 2.481 80 S HA 0.582 5.052 4.470 0.000 0.000 0.276 80 S C -0.639 174.003 174.600 0.069 0.000 1.247 80 S CA -0.619 57.625 58.200 0.074 0.000 1.053 80 S CB -0.359 62.910 63.200 0.115 0.000 0.925 80 S HN 0.550 nan 8.310 nan 0.000 0.491 81 I N 1.838 122.437 120.570 0.047 0.000 2.934 81 I HA 0.712 4.882 4.170 0.000 0.000 0.306 81 I C -0.766 175.360 176.117 0.016 0.000 1.110 81 I CA -0.763 60.513 61.300 -0.039 0.000 1.019 81 I CB 2.507 40.490 38.000 -0.028 0.000 1.227 81 I HN 0.312 nan 8.210 nan 0.000 0.434 82 T N 2.035 116.585 114.554 -0.007 0.000 2.840 82 T HA 0.299 4.649 4.350 0.000 0.000 0.287 82 T C -1.200 173.541 174.700 0.068 0.000 0.991 82 T CA -0.171 61.977 62.100 0.081 0.000 0.964 82 T CB 1.158 70.125 68.868 0.164 0.000 0.954 82 T HN 0.771 nan 8.240 nan 0.000 0.438 83 D N 1.888 122.321 120.400 0.054 0.000 2.274 83 D HA 0.419 5.059 4.640 0.000 0.000 0.239 83 D C -0.653 175.698 176.300 0.084 0.000 1.104 83 D CA -0.376 53.644 54.000 0.033 0.000 0.840 83 D CB 0.486 41.304 40.800 0.030 0.000 1.100 83 D HN 0.463 nan 8.370 nan 0.000 0.477 84 c N 4.885 123.525 118.600 0.067 0.000 2.298 84 c HA 0.622 5.193 4.570 0.000 0.000 0.323 84 c C -0.205 173.988 174.090 0.171 0.000 1.284 84 c CA -0.842 55.550 56.329 0.106 0.000 1.577 84 c CB -0.232 42.267 42.510 -0.019 0.000 2.249 84 c HN 0.599 nan 8.230 nan 0.000 0.497 85 R N 1.802 122.471 120.500 0.283 0.000 2.686 85 R HA 0.480 4.820 4.340 0.000 0.000 0.283 85 R C -0.773 175.678 176.300 0.252 0.000 0.978 85 R CA -0.641 55.617 56.100 0.263 0.000 0.897 85 R CB 1.769 32.147 30.300 0.130 0.000 1.192 85 R HN 0.669 nan 8.270 nan 0.000 0.457 86 E N 1.939 122.182 120.200 0.072 0.000 2.414 86 E HA -0.009 4.341 4.350 0.000 0.000 0.263 86 E C 0.125 176.662 176.600 -0.106 0.000 1.000 86 E CA 0.367 56.632 56.400 -0.225 0.000 0.914 86 E CB 0.868 30.436 29.700 -0.221 0.000 0.948 86 E HN 0.548 nan 8.360 nan 0.000 0.444 87 T N -0.266 114.207 114.554 -0.135 0.000 2.847 87 T HA 0.245 4.595 4.350 0.000 0.000 0.279 87 T C 1.354 176.018 174.700 -0.061 0.000 0.984 87 T CA -0.405 61.657 62.100 -0.062 0.000 0.988 87 T CB 1.489 70.327 68.868 -0.050 0.000 1.040 87 T HN 0.475 nan 8.240 nan 0.000 0.528 88 G N 0.326 109.105 108.800 -0.034 0.000 2.462 88 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 88 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 88 G C 1.535 176.415 174.900 -0.033 0.000 1.121 88 G CA 0.728 45.812 45.100 -0.028 0.000 0.758 88 G HN 0.734 nan 8.290 nan 0.000 0.559 89 S N -0.012 115.665 115.700 -0.038 0.000 2.470 89 S HA 0.129 4.599 4.470 0.000 0.000 0.225 89 S C 1.417 175.986 174.600 -0.051 0.000 1.006 89 S CA 0.108 58.285 58.200 -0.037 0.000 0.934 89 S CB 0.046 63.228 63.200 -0.031 0.000 0.778 89 S HN 0.309 nan 8.310 nan 0.000 0.517 90 S N 2.159 117.809 115.700 -0.083 0.000 2.563 90 S HA 0.106 4.576 4.470 0.000 0.000 0.294 90 S C -0.207 174.357 174.600 -0.060 0.000 1.279 90 S CA 0.250 58.384 58.200 -0.110 0.000 1.069 90 S CB 0.035 63.111 63.200 -0.207 0.000 0.828 90 S HN 0.387 nan 8.310 nan 0.000 0.497 91 K N 4.358 124.737 120.400 -0.035 0.000 2.651 91 K HA 0.090 4.410 4.320 0.000 0.000 0.259 91 K C -1.497 175.124 176.600 0.035 0.000 1.017 91 K CA -0.638 55.654 56.287 0.010 0.000 0.897 91 K CB 0.744 33.244 32.500 -0.001 0.000 1.262 91 K HN 0.722 nan 8.250 nan 0.000 0.460 92 Y N 6.010 126.292 120.300 -0.030 0.000 2.811 92 Y HA -0.008 4.542 4.550 0.000 0.000 0.334 92 Y C -1.357 174.537 175.900 -0.010 0.000 1.247 92 Y CA -0.371 57.720 58.100 -0.014 0.000 1.526 92 Y CB 0.848 39.304 38.460 -0.006 0.000 1.284 92 Y HN 0.503 nan 8.280 nan 0.000 0.586 93 P HA 0.008 nan 4.420 nan 0.000 0.249 93 P C -0.725 176.359 177.300 -0.361 0.000 1.229 93 P CA 0.404 62.877 63.100 -1.046 0.000 0.788 93 P CB 0.259 31.357 31.700 -1.004 0.000 1.072 94 N N 0.678 119.261 118.700 -0.194 0.000 3.303 94 N HA 0.068 4.808 4.740 0.000 0.000 0.304 94 N C -0.033 175.441 175.510 -0.060 0.000 1.302 94 N CA -0.087 52.904 53.050 -0.099 0.000 1.213 94 N CB -0.975 37.466 38.487 -0.076 0.000 1.481 94 N HN 0.159 nan 8.380 nan 0.000 0.546 95 c N 0.823 119.406 118.600 -0.029 0.000 2.662 95 c HA 0.626 5.196 4.570 0.000 0.000 0.420 95 c C 1.085 175.123 174.090 -0.085 0.000 1.314 95 c CA -0.825 55.476 56.329 -0.047 0.000 1.963 95 c CB -0.751 41.819 42.510 0.100 0.000 2.686 95 c HN 0.603 nan 8.230 nan 0.000 0.609 96 A N 2.713 125.363 122.820 -0.284 0.000 2.422 96 A HA 0.832 5.152 4.320 0.000 0.000 0.302 96 A C -1.483 175.861 177.584 -0.400 0.000 1.041 96 A CA -0.390 51.537 52.037 -0.184 0.000 0.708 96 A CB 0.817 19.756 19.000 -0.101 0.000 1.257 96 A HN 0.792 nan 8.150 nan 0.000 0.414 97 Y N 0.353 120.670 120.300 0.029 0.000 2.576 97 Y HA 0.597 5.148 4.550 0.000 0.000 0.346 97 Y C 0.157 176.084 175.900 0.045 0.000 1.018 97 Y CA -0.716 57.408 58.100 0.040 0.000 1.050 97 Y CB 2.285 40.777 38.460 0.054 0.000 1.280 97 Y HN 0.685 nan 8.280 nan 0.000 0.474 98 K N 1.044 121.579 120.400 0.226 0.000 2.185 98 K HA 0.485 4.805 4.320 0.000 0.000 0.269 98 K C -1.151 175.547 176.600 0.164 0.000 0.987 98 K CA -0.382 55.994 56.287 0.148 0.000 0.865 98 K CB 0.946 33.506 32.500 0.100 0.000 1.090 98 K HN 0.716 nan 8.250 nan 0.000 0.450 99 T N 3.141 117.778 114.554 0.139 0.000 2.744 99 T HA 0.245 4.595 4.350 0.000 0.000 0.291 99 T C -0.815 173.938 174.700 0.088 0.000 0.957 99 T CA -0.302 61.880 62.100 0.137 0.000 1.002 99 T CB 1.185 70.142 68.868 0.147 0.000 0.919 99 T HN 0.524 nan 8.240 nan 0.000 0.468 100 T N 4.397 118.998 114.554 0.079 0.000 2.840 100 T HA 0.339 4.689 4.350 0.000 0.000 0.287 100 T C -0.196 174.525 174.700 0.035 0.000 0.991 100 T CA -0.818 61.312 62.100 0.050 0.000 0.964 100 T CB 1.476 70.374 68.868 0.050 0.000 0.954 100 T HN 0.484 nan 8.240 nan 0.000 0.438 101 Q N 1.402 121.210 119.800 0.014 0.000 2.293 101 Q HA 0.718 5.058 4.340 0.000 0.000 0.251 101 Q C -0.374 175.635 176.000 0.015 0.000 0.930 101 Q CA -0.601 55.204 55.803 0.003 0.000 0.893 101 Q CB 1.364 30.090 28.738 -0.020 0.000 1.215 101 Q HN 0.838 nan 8.270 nan 0.000 0.425 102 A N 2.555 125.387 122.820 0.020 0.000 2.610 102 A HA 0.606 4.926 4.320 0.000 0.000 0.291 102 A C -1.548 176.048 177.584 0.019 0.000 1.086 102 A CA -0.914 51.136 52.037 0.021 0.000 0.677 102 A CB 1.466 20.483 19.000 0.029 0.000 1.278 102 A HN 0.811 nan 8.150 nan 0.000 0.414 103 N N 0.484 119.189 118.700 0.008 0.000 2.617 103 N HA 0.484 5.224 4.740 0.000 0.000 0.263 103 N C -1.080 174.410 175.510 -0.034 0.000 1.074 103 N CA -0.369 52.675 53.050 -0.011 0.000 0.841 103 N CB 1.582 40.058 38.487 -0.019 0.000 1.221 103 N HN 0.577 nan 8.380 nan 0.000 0.529 104 K N 0.183 120.565 120.400 -0.031 0.000 2.409 104 K HA 0.457 4.777 4.320 0.000 0.000 0.252 104 K C -0.859 175.688 176.600 -0.087 0.000 1.036 104 K CA -0.911 55.352 56.287 -0.040 0.000 0.871 104 K CB 1.615 34.147 32.500 0.052 0.000 1.374 104 K HN 0.363 nan 8.250 nan 0.000 0.459 105 H N 1.322 120.419 119.070 0.045 0.000 2.582 105 H HA 0.242 4.798 4.556 0.000 0.000 0.345 105 H C -0.003 175.336 175.328 0.017 0.000 1.104 105 H CA -0.055 56.011 56.048 0.030 0.000 1.390 105 H CB 0.799 30.573 29.762 0.019 0.000 1.461 105 H HN 0.487 nan 8.280 nan 0.000 0.551 106 I N 0.085 120.710 120.570 0.092 0.000 2.648 106 I HA 0.539 4.709 4.170 0.000 0.000 0.304 106 I C -0.686 175.335 176.117 -0.159 0.000 1.009 106 I CA -1.013 60.268 61.300 -0.032 0.000 1.114 106 I CB 1.781 39.802 38.000 0.036 0.000 1.293 106 I HN 0.331 nan 8.210 nan 0.000 0.449 107 I N 5.713 126.061 120.570 -0.371 0.000 2.439 107 I HA 0.462 4.632 4.170 0.000 0.000 0.285 107 I C -0.474 175.348 176.117 -0.491 0.000 1.021 107 I CA -0.853 60.255 61.300 -0.320 0.000 1.091 107 I CB 1.919 39.783 38.000 -0.226 0.000 1.242 107 I HN 0.541 nan 8.210 nan 0.000 0.439 108 V N 2.605 122.330 119.914 -0.316 0.000 2.864 108 V HA 0.939 5.059 4.120 0.000 0.000 0.314 108 V C -0.079 175.941 176.094 -0.124 0.000 1.073 108 V CA -0.779 61.349 62.300 -0.285 0.000 0.956 108 V CB 1.750 33.400 31.823 -0.289 0.000 1.023 108 V HN 0.726 nan 8.190 nan 0.000 0.435 109 A N 2.025 124.818 122.820 -0.045 0.000 2.290 109 A HA 0.757 5.077 4.320 0.000 0.000 0.310 109 A C -0.061 177.448 177.584 -0.124 0.000 1.202 109 A CA -0.343 51.687 52.037 -0.010 0.000 0.837 109 A CB 0.371 19.415 19.000 0.073 0.000 1.139 109 A HN 1.127 nan 8.150 nan 0.000 0.509 110 c N 1.161 119.662 118.600 -0.165 0.000 2.454 110 c HA 0.916 5.486 4.570 0.000 0.000 0.336 110 c C 0.198 174.034 174.090 -0.423 0.000 1.189 110 c CA -0.419 55.621 56.329 -0.481 0.000 1.877 110 c CB 1.035 42.956 42.510 -0.981 0.000 2.348 110 c HN 0.984 nan 8.230 nan 0.000 0.508 111 E N -0.095 119.871 120.200 -0.390 0.000 2.401 111 E HA 0.510 4.860 4.350 0.000 0.000 0.280 111 E C -0.301 176.337 176.600 0.062 0.000 1.039 111 E CA 0.315 56.698 56.400 -0.028 0.000 0.814 111 E CB 1.960 31.653 29.700 -0.011 0.000 1.275 111 E HN 1.440 nan 8.360 nan 0.000 0.448 112 G N 1.998 110.910 108.800 0.186 0.000 2.698 112 G HA2 -0.225 3.735 3.960 0.000 0.000 0.225 112 G HA3 -0.225 3.735 3.960 0.000 0.000 0.225 112 G C -0.925 174.069 174.900 0.156 0.000 1.345 112 G CA -0.162 45.017 45.100 0.132 0.000 0.871 112 G HN 0.685 nan 8.290 nan 0.000 0.540 113 N N 0.950 119.699 118.700 0.083 0.000 2.504 113 N HA 0.638 5.378 4.740 0.000 0.000 0.280 113 N C -1.491 174.044 175.510 0.042 0.000 1.052 113 N CA -1.042 52.044 53.050 0.060 0.000 0.887 113 N CB 1.385 39.891 38.487 0.032 0.000 1.323 113 N HN 0.728 nan 8.380 nan 0.000 0.509 114 P HA 0.035 nan 4.420 nan 0.000 0.272 114 P C -1.125 176.238 177.300 0.105 0.000 1.240 114 P CA -0.128 63.007 63.100 0.059 0.000 0.791 114 P CB 0.520 32.242 31.700 0.036 0.000 0.978 115 Y N 1.584 121.851 120.300 -0.054 0.000 2.637 115 Y HA 0.293 4.843 4.550 0.000 0.000 0.350 115 Y C 0.262 176.103 175.900 -0.099 0.000 1.069 115 Y CA -0.372 57.684 58.100 -0.074 0.000 1.397 115 Y CB -0.516 37.885 38.460 -0.098 0.000 1.163 115 Y HN 0.196 nan 8.280 nan 0.000 0.527 116 V N 4.199 123.983 119.914 -0.217 0.000 3.141 116 V HA 0.735 4.856 4.120 0.000 0.000 0.312 116 V C -2.915 172.946 176.094 -0.388 0.000 1.157 116 V CA -3.378 58.764 62.300 -0.263 0.000 1.041 116 V CB 2.014 33.756 31.823 -0.135 0.000 1.071 116 V HN 0.442 nan 8.190 nan 0.000 0.441 117 P HA 0.328 nan 4.420 nan 0.000 0.271 117 P C 0.340 177.254 177.300 -0.644 0.000 1.216 117 P CA 0.189 62.854 63.100 -0.725 0.000 0.771 117 P CB 1.044 32.011 31.700 -1.221 0.000 0.864 118 V N -0.348 119.334 119.914 -0.387 0.000 3.382 118 V HA 0.418 4.538 4.120 0.000 0.000 0.296 118 V C -0.198 176.015 176.094 0.199 0.000 1.529 118 V CA 0.075 62.340 62.300 -0.059 0.000 1.048 118 V CB -0.873 30.936 31.823 -0.022 0.000 0.878 118 V HN 0.628 nan 8.190 nan 0.000 0.442 119 H N -0.294 118.797 119.070 0.035 0.000 3.140 119 H HA 0.544 5.100 4.556 0.000 0.000 0.336 119 H C -2.221 173.224 175.328 0.196 0.000 1.142 119 H CA -0.616 55.556 56.048 0.208 0.000 1.308 119 H CB 1.726 31.530 29.762 0.069 0.000 1.970 119 H HN 0.138 nan 8.280 nan 0.000 0.521 120 F N 4.685 124.428 119.950 -0.345 0.000 2.391 120 F HA 0.251 4.778 4.527 0.000 0.000 0.359 120 F C 0.434 175.804 175.800 -0.717 0.000 1.122 120 F CA -0.206 57.520 58.000 -0.455 0.000 1.120 120 F CB 1.137 39.580 39.000 -0.927 0.000 1.142 120 F HN 0.800 nan 8.300 nan 0.000 0.483 121 D N 3.533 123.489 120.400 -0.740 0.000 2.290 121 D HA 0.403 5.043 4.640 0.000 0.000 0.224 121 D C -0.119 176.061 176.300 -0.200 0.000 0.967 121 D CA 1.247 55.017 54.000 -0.383 0.000 0.893 121 D CB 0.469 41.179 40.800 -0.150 0.000 1.037 121 D HN 0.628 nan 8.370 nan 0.000 0.477 122 A N -1.240 121.376 122.820 -0.339 0.000 2.483 122 A HA 0.580 4.900 4.320 0.000 0.000 0.294 122 A C -1.460 176.076 177.584 -0.081 0.000 1.077 122 A CA -0.185 51.812 52.037 -0.067 0.000 0.633 122 A CB 0.618 19.596 19.000 -0.035 0.000 1.318 122 A HN 0.231 nan 8.150 nan 0.000 0.455 123 S N -0.797 114.949 115.700 0.077 0.000 2.548 123 S HA 0.884 5.354 4.470 0.000 0.000 0.286 123 S C -0.312 174.336 174.600 0.079 0.000 1.098 123 S CA 0.018 58.279 58.200 0.100 0.000 0.930 123 S CB 1.085 64.401 63.200 0.194 0.000 1.070 123 S HN 2.320 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.974 119.914 0.100 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.360 62.300 0.100 0.000 1.235 124 V CB 0.000 31.855 31.823 0.053 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556