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 4rat_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 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 1.834 122.046 120.200 0.020 0.000 2.452 2 E HA 0.007 4.357 4.350 0.001 0.000 0.261 2 E C -0.304 176.315 176.600 0.033 0.000 0.987 2 E CA 0.176 56.591 56.400 0.026 0.000 0.926 2 E CB 0.636 30.351 29.700 0.025 0.000 0.934 2 E HN 0.522 nan 8.360 nan 0.000 0.452 3 T N 1.407 115.983 114.554 0.037 0.000 2.860 3 T HA 0.311 4.661 4.350 0.001 0.000 0.299 3 T C 1.222 175.958 174.700 0.060 0.000 1.045 3 T CA -0.213 61.913 62.100 0.043 0.000 1.071 3 T CB 1.564 70.456 68.868 0.040 0.000 0.985 3 T HN 0.523 nan 8.240 nan 0.000 0.537 4 A N 1.771 124.627 122.820 0.060 0.000 1.908 4 A HA 0.121 4.441 4.320 0.001 0.000 0.218 4 A C 2.661 180.315 177.584 0.116 0.000 1.181 4 A CA 1.913 54.002 52.037 0.086 0.000 0.627 4 A CB -1.542 17.500 19.000 0.070 0.000 0.818 4 A HN 1.273 nan 8.150 nan 0.000 0.445 5 A N -0.286 122.583 122.820 0.082 0.000 1.902 5 A HA 0.171 4.491 4.320 0.001 0.000 0.217 5 A C 2.481 180.159 177.584 0.157 0.000 1.181 5 A CA 2.058 54.151 52.037 0.094 0.000 0.623 5 A CB -0.927 18.096 19.000 0.038 0.000 0.818 5 A HN 1.066 nan 8.150 nan 0.000 0.443 6 A N -0.458 122.428 122.820 0.110 0.000 1.930 6 A HA -0.102 4.219 4.320 0.001 0.000 0.217 6 A C 2.116 179.760 177.584 0.100 0.000 1.175 6 A CA 1.799 53.894 52.037 0.096 0.000 0.627 6 A CB -0.383 18.653 19.000 0.060 0.000 0.815 6 A HN 0.538 nan 8.150 nan 0.000 0.443 7 K N -1.348 119.115 120.400 0.106 0.000 2.057 7 K HA -0.145 4.175 4.320 0.001 0.000 0.206 7 K C 1.786 178.438 176.600 0.086 0.000 1.050 7 K CA 1.511 57.843 56.287 0.074 0.000 0.935 7 K CB -0.322 32.229 32.500 0.085 0.000 0.715 7 K HN 0.411 nan 8.250 nan 0.000 0.439 8 F N 2.360 122.349 119.950 0.065 0.000 2.095 8 F HA -0.197 4.331 4.527 0.001 0.000 0.298 8 F C 1.838 177.696 175.800 0.097 0.000 1.104 8 F CA 1.816 59.903 58.000 0.144 0.000 1.232 8 F CB -0.055 39.027 39.000 0.137 0.000 0.987 8 F HN 0.122 nan 8.300 nan 0.000 0.475 9 E N -0.142 120.189 120.200 0.219 0.000 2.110 9 E HA -0.265 4.085 4.350 0.001 0.000 0.193 9 E C 2.327 178.901 176.600 -0.045 0.000 0.988 9 E CA 1.225 57.683 56.400 0.097 0.000 0.804 9 E CB -0.305 29.477 29.700 0.137 0.000 0.745 9 E HN 0.424 nan 8.360 nan 0.000 0.458 10 R N 0.937 121.410 120.500 -0.044 0.000 2.090 10 R HA -0.129 4.212 4.340 0.001 0.000 0.228 10 R C 2.150 178.348 176.300 -0.170 0.000 1.110 10 R CA 1.289 57.346 56.100 -0.071 0.000 0.973 10 R CB 0.132 30.404 30.300 -0.046 0.000 0.869 10 R HN 0.185 nan 8.270 nan 0.000 0.440 11 Q N -1.362 118.223 119.800 -0.359 0.000 2.187 11 Q HA -0.088 4.253 4.340 0.001 0.000 0.199 11 Q C 1.003 176.347 176.000 -1.094 0.000 0.957 11 Q CA 0.886 56.253 55.803 -0.726 0.000 0.857 11 Q CB 0.360 28.461 28.738 -1.062 0.000 0.929 11 Q HN 0.564 nan 8.270 nan 0.000 0.453 12 H N -1.973 116.737 119.070 -0.599 0.000 3.241 12 H HA 0.249 4.805 4.556 0.000 0.000 0.260 12 H C 0.138 175.232 175.328 -0.390 0.000 1.084 12 H CA 0.015 55.614 56.048 -0.749 0.000 1.203 12 H CB 0.864 29.952 29.762 -1.124 0.000 1.524 12 H HN 0.094 nan 8.280 nan 0.000 0.521 13 M N 1.251 120.780 119.600 -0.118 0.000 2.209 13 M HA 0.181 4.662 4.480 0.001 0.000 0.355 13 M C -0.283 176.054 176.300 0.062 0.000 1.171 13 M CA -0.133 55.171 55.300 0.006 0.000 1.069 13 M CB 1.449 34.073 32.600 0.041 0.000 1.622 13 M HN -0.048 nan 8.290 nan 0.000 0.459 14 D N 1.090 121.495 120.400 0.008 0.000 2.656 14 D HA 0.287 4.927 4.640 0.001 0.000 0.303 14 D C 0.185 176.503 176.300 0.030 0.000 1.199 14 D CA -0.005 53.983 54.000 -0.021 0.000 0.797 14 D CB 0.595 41.333 40.800 -0.102 0.000 1.170 14 D HN 0.428 nan 8.370 nan 0.000 0.509 15 S N -0.678 115.051 115.700 0.047 0.000 2.547 15 S HA -0.122 4.348 4.470 0.001 0.000 0.235 15 S C 1.916 176.559 174.600 0.072 0.000 0.980 15 S CA 0.881 59.122 58.200 0.067 0.000 0.941 15 S CB 0.040 63.273 63.200 0.057 0.000 0.763 15 S HN 0.526 nan 8.310 nan 0.000 0.532 16 S N 1.181 116.921 115.700 0.067 0.000 2.527 16 S HA 0.024 4.494 4.470 0.001 0.000 0.222 16 S C 0.845 175.490 174.600 0.076 0.000 0.985 16 S CA 0.434 58.668 58.200 0.056 0.000 0.921 16 S CB -0.302 62.916 63.200 0.031 0.000 0.772 16 S HN 0.536 nan 8.310 nan 0.000 0.529 17 T N -1.295 113.340 114.554 0.136 0.000 2.906 17 T HA 0.610 4.960 4.350 0.001 0.000 0.295 17 T C 0.609 175.378 174.700 0.115 0.000 1.075 17 T CA -0.093 62.080 62.100 0.121 0.000 1.005 17 T CB 1.702 70.654 68.868 0.139 0.000 1.136 17 T HN 0.133 nan 8.240 nan 0.000 0.498 18 S N 0.127 115.792 115.700 -0.059 0.000 2.503 18 S HA 0.633 5.104 4.470 0.001 0.000 0.217 18 S C 0.787 175.143 174.600 -0.407 0.000 0.999 18 S CA 0.096 58.230 58.200 -0.111 0.000 0.914 18 S CB -0.278 62.872 63.200 -0.083 0.000 0.782 18 S HN 1.563 nan 8.310 nan 0.000 0.520 19 A N 0.272 122.642 122.820 -0.750 0.000 2.515 19 A HA 0.759 5.079 4.320 0.001 0.000 0.292 19 A C -1.108 175.963 177.584 -0.854 0.000 1.065 19 A CA -0.520 50.890 52.037 -1.044 0.000 0.641 19 A CB -0.025 18.690 19.000 -0.475 0.000 1.306 19 A HN 0.969 nan 8.150 nan 0.000 0.441 20 A N 0.403 122.765 122.820 -0.763 0.000 2.409 20 A HA 0.540 4.860 4.320 0.001 0.000 0.262 20 A C 1.112 178.527 177.584 -0.282 0.000 1.113 20 A CA 0.469 52.076 52.037 -0.716 0.000 0.790 20 A CB -0.186 18.431 19.000 -0.637 0.000 1.046 20 A HN 2.035 nan 8.150 nan 0.000 0.496 21 S N 0.962 116.595 115.700 -0.113 0.000 2.556 21 S HA 0.331 4.802 4.470 0.001 0.000 0.216 21 S C 0.507 175.099 174.600 -0.013 0.000 0.970 21 S CA 0.455 58.622 58.200 -0.055 0.000 0.912 21 S CB -0.559 62.627 63.200 -0.024 0.000 0.790 21 S HN 1.823 nan 8.310 nan 0.000 0.504 22 S N 0.185 115.896 115.700 0.019 0.000 2.611 22 S HA 0.457 4.927 4.470 0.001 0.000 0.268 22 S C 0.621 175.256 174.600 0.059 0.000 1.156 22 S CA -0.060 58.159 58.200 0.032 0.000 0.817 22 S CB 0.764 63.985 63.200 0.036 0.000 1.122 22 S HN 0.411 nan 8.310 nan 0.000 0.466 23 S N 0.943 116.672 115.700 0.048 0.000 2.442 23 S HA -0.108 4.363 4.470 0.001 0.000 0.236 23 S C 0.997 175.651 174.600 0.090 0.000 1.007 23 S CA 1.145 59.383 58.200 0.063 0.000 0.965 23 S CB -0.832 62.395 63.200 0.046 0.000 0.773 23 S HN 0.679 nan 8.310 nan 0.000 0.504 24 N N 0.324 119.071 118.700 0.079 0.000 2.398 24 N HA 0.093 4.834 4.740 0.001 0.000 0.188 24 N C 0.934 176.488 175.510 0.073 0.000 1.122 24 N CA 0.299 53.390 53.050 0.069 0.000 0.866 24 N CB -0.408 38.100 38.487 0.034 0.000 0.970 24 N HN 0.629 nan 8.380 nan 0.000 0.462 25 Y N 1.364 121.651 120.300 -0.021 0.000 2.081 25 Y HA -0.363 4.187 4.550 0.001 0.000 0.280 25 Y C 2.370 178.220 175.900 -0.083 0.000 1.163 25 Y CA 1.712 59.774 58.100 -0.063 0.000 1.135 25 Y CB -0.533 37.895 38.460 -0.054 0.000 0.970 25 Y HN 0.057 nan 8.280 nan 0.000 0.498 26 c N 0.949 119.624 118.600 0.125 0.000 2.413 26 c HA -0.241 4.330 4.570 0.001 0.000 0.277 26 c C 2.549 176.599 174.090 -0.066 0.000 1.228 26 c CA 1.427 57.773 56.329 0.029 0.000 1.731 26 c CB -1.482 41.129 42.510 0.168 0.000 2.042 26 c HN 0.664 nan 8.230 nan 0.000 0.468 27 N N 0.719 119.465 118.700 0.077 0.000 2.036 27 N HA -0.179 4.561 4.740 0.001 0.000 0.195 27 N C 1.724 177.217 175.510 -0.029 0.000 1.037 27 N CA 1.593 54.712 53.050 0.115 0.000 0.855 27 N CB -0.660 37.889 38.487 0.105 0.000 1.033 27 N HN 0.663 nan 8.380 nan 0.000 0.423 28 Q N -0.187 119.543 119.800 -0.117 0.000 2.002 28 Q HA -0.021 4.320 4.340 0.001 0.000 0.204 28 Q C 2.095 177.934 176.000 -0.268 0.000 0.988 28 Q CA 1.323 57.015 55.803 -0.184 0.000 0.843 28 Q CB -0.093 28.522 28.738 -0.206 0.000 0.908 28 Q HN 0.307 nan 8.270 nan 0.000 0.420 29 M N -0.478 118.842 119.600 -0.468 0.000 2.175 29 M HA -0.079 4.401 4.480 0.001 0.000 0.264 29 M C 2.046 178.209 176.300 -0.228 0.000 1.063 29 M CA 1.185 56.160 55.300 -0.541 0.000 1.119 29 M CB -0.589 31.247 32.600 -1.274 0.000 1.377 29 M HN 0.329 nan 8.290 nan 0.000 0.415 30 M N -0.033 119.465 119.600 -0.170 0.000 2.117 30 M HA -0.184 4.297 4.480 0.001 0.000 0.262 30 M C 2.117 178.383 176.300 -0.058 0.000 1.065 30 M CA 1.547 56.768 55.300 -0.132 0.000 1.114 30 M CB -1.224 31.115 32.600 -0.434 0.000 1.361 30 M HN 0.280 nan 8.290 nan 0.000 0.408 31 K N 0.357 120.726 120.400 -0.052 0.000 2.031 31 K HA -0.108 4.212 4.320 0.001 0.000 0.205 31 K C 2.082 178.654 176.600 -0.047 0.000 1.049 31 K CA 1.800 58.072 56.287 -0.025 0.000 0.939 31 K CB 0.022 32.509 32.500 -0.022 0.000 0.717 31 K HN 0.352 nan 8.250 nan 0.000 0.438 32 S N 0.212 115.861 115.700 -0.085 0.000 2.453 32 S HA 0.001 4.471 4.470 0.001 0.000 0.231 32 S C 1.620 176.180 174.600 -0.066 0.000 1.005 32 S CA 0.309 58.459 58.200 -0.083 0.000 0.949 32 S CB -0.047 63.082 63.200 -0.118 0.000 0.774 32 S HN 0.227 nan 8.310 nan 0.000 0.510 33 R N 1.472 121.938 120.500 -0.056 0.000 2.317 33 R HA 0.260 4.600 4.340 0.001 0.000 0.208 33 R C -0.121 176.160 176.300 -0.032 0.000 0.914 33 R CA 0.365 56.446 56.100 -0.033 0.000 1.060 33 R CB -1.187 29.124 30.300 0.019 0.000 1.015 33 R HN 0.680 nan 8.270 nan 0.000 0.498 34 N N 0.098 118.784 118.700 -0.023 0.000 2.776 34 N HA -0.157 4.583 4.740 0.001 0.000 0.250 34 N C 0.288 175.798 175.510 0.000 0.000 1.112 34 N CA 0.244 53.290 53.050 -0.006 0.000 0.733 34 N CB -1.369 37.116 38.487 -0.004 0.000 1.097 34 N HN 0.175 nan 8.380 nan 0.000 0.558 35 L N -0.447 120.770 121.223 -0.011 0.000 2.558 35 L HA 0.084 4.425 4.340 0.001 0.000 0.225 35 L C 1.986 178.892 176.870 0.061 0.000 1.128 35 L CA 1.331 56.163 54.840 -0.012 0.000 0.868 35 L CB -0.214 41.797 42.059 -0.080 0.000 1.006 35 L HN 0.424 nan 8.230 nan 0.000 0.454 36 T N -5.712 108.898 114.554 0.093 0.000 3.044 36 T HA 0.107 4.457 4.350 0.001 0.000 0.260 36 T C 1.538 176.372 174.700 0.224 0.000 1.019 36 T CA -0.385 61.821 62.100 0.178 0.000 0.921 36 T CB 0.300 69.276 68.868 0.179 0.000 1.053 36 T HN 0.030 nan 8.240 nan 0.000 0.533 37 K N 1.411 121.900 120.400 0.149 0.000 2.020 37 K HA -0.137 4.183 4.320 0.001 0.000 0.212 37 K C 1.215 177.976 176.600 0.270 0.000 1.050 37 K CA 2.074 58.458 56.287 0.160 0.000 0.929 37 K CB -0.078 32.473 32.500 0.085 0.000 0.714 37 K HN 0.356 nan 8.250 nan 0.000 0.443 38 D N -0.591 119.906 120.400 0.162 0.000 2.338 38 D HA 0.020 4.660 4.640 0.001 0.000 0.208 38 D C 0.396 176.528 176.300 -0.281 0.000 0.997 38 D CA 0.415 54.422 54.000 0.011 0.000 0.880 38 D CB 0.511 41.299 40.800 -0.019 0.000 0.980 38 D HN 0.312 nan 8.370 nan 0.000 0.509 39 R N -1.466 118.981 120.500 -0.088 0.000 2.741 39 R HA 0.424 4.765 4.340 0.001 0.000 0.276 39 R C -1.493 174.903 176.300 0.160 0.000 1.028 39 R CA -0.761 55.228 56.100 -0.184 0.000 0.865 39 R CB 0.266 30.459 30.300 -0.178 0.000 1.268 39 R HN -0.173 nan 8.270 nan 0.000 0.475 40 c N 1.711 120.427 118.600 0.193 0.000 2.349 40 c HA 0.309 4.879 4.570 0.001 0.000 0.348 40 c C 0.479 174.676 174.090 0.180 0.000 1.223 40 c CA -0.417 56.050 56.329 0.230 0.000 1.746 40 c CB -0.209 42.396 42.510 0.159 0.000 2.360 40 c HN 0.685 nan 8.230 nan 0.000 0.533 41 K N 5.914 126.437 120.400 0.205 0.000 2.412 41 K HA 0.080 4.400 4.320 0.001 0.000 0.284 41 K C -1.088 175.653 176.600 0.236 0.000 1.046 41 K CA -0.811 55.561 56.287 0.141 0.000 0.999 41 K CB 0.881 33.417 32.500 0.061 0.000 0.941 41 K HN 0.404 nan 8.250 nan 0.000 0.474 42 P HA -0.151 nan 4.420 nan 0.000 0.216 42 P C 0.205 177.633 177.300 0.214 0.000 1.153 42 P CA 0.983 64.181 63.100 0.164 0.000 0.848 42 P CB -0.072 31.683 31.700 0.092 0.000 0.787 43 V N -4.078 115.921 119.914 0.142 0.000 3.049 43 V HA 0.801 4.922 4.120 0.001 0.000 0.309 43 V C -1.324 174.764 176.094 -0.009 0.000 1.148 43 V CA -1.153 61.205 62.300 0.096 0.000 0.990 43 V CB 1.870 33.739 31.823 0.078 0.000 1.039 43 V HN -0.009 nan 8.190 nan 0.000 0.430 44 N N 0.285 118.929 118.700 -0.093 0.000 2.504 44 N HA 0.740 5.480 4.740 0.001 0.000 0.268 44 N C -1.309 173.995 175.510 -0.343 0.000 1.184 44 N CA -0.157 52.729 53.050 -0.273 0.000 0.875 44 N CB 2.767 40.982 38.487 -0.454 0.000 1.630 44 N HN 0.999 nan 8.380 nan 0.000 0.486 45 T N 1.777 116.009 114.554 -0.536 0.000 2.841 45 T HA 0.565 4.916 4.350 0.001 0.000 0.283 45 T C -1.189 173.070 174.700 -0.736 0.000 1.000 45 T CA -0.230 61.513 62.100 -0.594 0.000 0.977 45 T CB 0.383 68.671 68.868 -0.966 0.000 0.979 45 T HN 0.244 nan 8.240 nan 0.000 0.446 46 F N 1.374 121.155 119.950 -0.280 0.000 2.469 46 F HA 0.606 5.133 4.527 0.000 0.000 0.332 46 F C -0.064 175.521 175.800 -0.358 0.000 1.103 46 F CA -1.024 56.801 58.000 -0.291 0.000 0.979 46 F CB 1.618 40.508 39.000 -0.183 0.000 1.137 46 F HN 0.169 nan 8.300 nan 0.000 0.463 47 V N 3.268 123.096 119.914 -0.143 0.000 2.357 47 V HA 0.219 4.339 4.120 0.001 0.000 0.284 47 V C -0.130 175.877 176.094 -0.144 0.000 1.018 47 V CA -0.818 61.428 62.300 -0.089 0.000 0.841 47 V CB 0.829 32.682 31.823 0.050 0.000 0.991 47 V HN 0.663 nan 8.190 nan 0.000 0.437 48 H N 4.567 123.674 119.070 0.062 0.000 2.640 48 H HA 0.451 5.008 4.556 0.001 0.000 0.220 48 H C -0.166 175.184 175.328 0.036 0.000 1.852 48 H CA -0.084 55.985 56.048 0.036 0.000 1.275 48 H CB 0.307 30.061 29.762 -0.013 0.000 1.675 48 H HN 0.650 nan 8.280 nan 0.000 0.523 49 E N 0.526 120.796 120.200 0.117 0.000 2.456 49 E HA 0.170 4.520 4.350 0.001 0.000 0.276 49 E C -0.149 176.499 176.600 0.081 0.000 0.981 49 E CA -0.816 55.641 56.400 0.095 0.000 0.814 49 E CB 1.633 31.387 29.700 0.091 0.000 1.382 49 E HN 0.339 nan 8.360 nan 0.000 0.459 50 S N 0.164 115.905 115.700 0.070 0.000 2.572 50 S HA 0.031 4.502 4.470 0.001 0.000 0.279 50 S C 1.154 175.798 174.600 0.073 0.000 1.341 50 S CA -0.493 57.745 58.200 0.063 0.000 1.043 50 S CB 0.567 63.797 63.200 0.050 0.000 0.887 50 S HN 0.547 nan 8.310 nan 0.000 0.516 51 L N 3.269 124.536 121.223 0.073 0.000 2.042 51 L HA 0.040 4.381 4.340 0.001 0.000 0.210 51 L C 2.613 179.523 176.870 0.068 0.000 1.076 51 L CA 2.465 57.358 54.840 0.089 0.000 0.749 51 L CB -1.614 40.493 42.059 0.080 0.000 0.893 51 L HN 0.963 nan 8.230 nan 0.000 0.432 52 A N -0.897 121.952 122.820 0.048 0.000 1.940 52 A HA -0.244 4.076 4.320 0.001 0.000 0.219 52 A C 1.978 179.580 177.584 0.029 0.000 1.176 52 A CA 1.954 54.010 52.037 0.032 0.000 0.631 52 A CB -0.853 18.163 19.000 0.027 0.000 0.814 52 A HN 0.550 nan 8.150 nan 0.000 0.446 53 D N -0.542 119.883 120.400 0.042 0.000 2.178 53 D HA -0.074 4.566 4.640 0.001 0.000 0.202 53 D C 2.005 178.328 176.300 0.038 0.000 0.974 53 D CA 1.251 55.276 54.000 0.041 0.000 0.841 53 D CB -0.209 40.623 40.800 0.053 0.000 0.953 53 D HN 0.249 nan 8.370 nan 0.000 0.478 54 V N 0.547 120.499 119.914 0.062 0.000 2.379 54 V HA -0.202 3.919 4.120 0.001 0.000 0.245 54 V C 2.395 178.483 176.094 -0.009 0.000 1.044 54 V CA 1.333 63.677 62.300 0.075 0.000 1.036 54 V CB -0.479 31.455 31.823 0.185 0.000 0.664 54 V HN 0.148 nan 8.190 nan 0.000 0.453 55 Q N 0.159 119.952 119.800 -0.012 0.000 2.152 55 Q HA -0.215 4.125 4.340 0.001 0.000 0.206 55 Q C 2.321 178.256 176.000 -0.109 0.000 0.985 55 Q CA 1.881 57.635 55.803 -0.083 0.000 0.863 55 Q CB -0.462 28.249 28.738 -0.046 0.000 0.904 55 Q HN 0.673 nan 8.270 nan 0.000 0.422 56 A N 0.208 122.990 122.820 -0.064 0.000 2.125 56 A HA -0.112 4.208 4.320 0.001 0.000 0.219 56 A C 2.198 179.705 177.584 -0.129 0.000 1.156 56 A CA 0.953 52.947 52.037 -0.073 0.000 0.671 56 A CB -0.448 18.536 19.000 -0.026 0.000 0.794 56 A HN 0.228 nan 8.150 nan 0.000 0.459 57 V N -0.907 118.926 119.914 -0.135 0.000 2.568 57 V HA -0.326 3.794 4.120 0.001 0.000 0.253 57 V C 2.372 178.310 176.094 -0.260 0.000 1.072 57 V CA 1.798 63.994 62.300 -0.173 0.000 1.084 57 V CB -1.274 30.483 31.823 -0.109 0.000 0.676 57 V HN 0.723 nan 8.190 nan 0.000 0.469 58 c N 0.841 119.237 118.600 -0.340 0.000 2.409 58 c HA -0.070 4.500 4.570 0.001 0.000 0.288 58 c C 2.373 176.033 174.090 -0.716 0.000 1.395 58 c CA 1.280 57.230 56.329 -0.633 0.000 1.792 58 c CB -1.469 40.735 42.510 -0.510 0.000 1.847 58 c HN 0.743 nan 8.230 nan 0.000 0.534 59 S N -1.607 113.863 115.700 -0.383 0.000 2.754 59 S HA 0.268 4.739 4.470 0.001 0.000 0.247 59 S C 0.131 174.634 174.600 -0.161 0.000 1.031 59 S CA -0.468 57.595 58.200 -0.229 0.000 1.014 59 S CB -0.004 63.138 63.200 -0.097 0.000 0.918 59 S HN 0.692 nan 8.310 nan 0.000 0.519 60 Q N 1.358 120.997 119.800 -0.269 0.000 2.997 60 Q HA 0.408 4.748 4.340 0.001 0.000 0.195 60 Q C -0.405 175.517 176.000 -0.131 0.000 1.138 60 Q CA -0.907 54.577 55.803 -0.531 0.000 0.552 60 Q CB 0.403 28.555 28.738 -0.977 0.000 4.881 60 Q HN 0.258 nan 8.270 nan 0.000 0.330 61 K N 2.422 122.731 120.400 -0.151 0.000 2.316 61 K HA 0.045 4.366 4.320 0.001 0.000 0.289 61 K C -0.388 176.268 176.600 0.093 0.000 1.070 61 K CA -0.023 56.331 56.287 0.111 0.000 0.928 61 K CB 0.246 32.838 32.500 0.153 0.000 1.039 61 K HN 0.425 nan 8.250 nan 0.000 0.480 62 N N 3.249 122.004 118.700 0.093 0.000 2.441 62 N HA 0.063 4.803 4.740 0.001 0.000 0.251 62 N C -1.410 173.991 175.510 -0.181 0.000 1.242 62 N CA 0.107 53.043 53.050 -0.191 0.000 0.898 62 N CB 0.941 39.364 38.487 -0.107 0.000 1.100 62 N HN 0.295 nan 8.380 nan 0.000 0.443 63 V N 1.569 121.318 119.914 -0.275 0.000 3.000 63 V HA 0.516 4.636 4.120 0.001 0.000 0.300 63 V C -0.942 175.035 176.094 -0.196 0.000 1.251 63 V CA -0.715 61.479 62.300 -0.177 0.000 0.972 63 V CB 1.658 33.404 31.823 -0.129 0.000 1.065 63 V HN 0.885 nan 8.190 nan 0.000 0.431 64 A N 4.660 127.402 122.820 -0.130 0.000 2.477 64 A HA 0.493 4.813 4.320 0.001 0.000 0.246 64 A C 0.531 178.057 177.584 -0.096 0.000 1.078 64 A CA 0.086 52.058 52.037 -0.108 0.000 0.770 64 A CB -0.223 18.735 19.000 -0.070 0.000 1.011 64 A HN 1.179 nan 8.150 nan 0.000 0.494 65 c N 1.997 120.545 118.600 -0.087 0.000 2.705 65 c HA 0.134 4.704 4.570 0.001 0.000 0.365 65 c C 2.097 176.168 174.090 -0.033 0.000 1.353 65 c CA -0.504 55.792 56.329 -0.054 0.000 2.339 65 c CB -0.125 42.366 42.510 -0.032 0.000 2.576 65 c HN 1.048 nan 8.230 nan 0.000 0.716 66 K N 1.731 122.127 120.400 -0.008 0.000 2.089 66 K HA -0.200 4.120 4.320 0.001 0.000 0.210 66 K C 1.604 178.200 176.600 -0.008 0.000 1.048 66 K CA 2.137 58.424 56.287 0.000 0.000 0.926 66 K CB -0.264 32.252 32.500 0.026 0.000 0.714 66 K HN 0.790 nan 8.250 nan 0.000 0.448 67 N N -0.314 118.376 118.700 -0.016 0.000 2.449 67 N HA -0.029 4.711 4.740 0.001 0.000 0.191 67 N C 0.990 176.481 175.510 -0.032 0.000 1.161 67 N CA 1.169 54.203 53.050 -0.027 0.000 0.863 67 N CB 0.660 39.119 38.487 -0.047 0.000 0.980 67 N HN 0.335 nan 8.380 nan 0.000 0.458 68 G N -0.428 108.351 108.800 -0.035 0.000 2.234 68 G HA2 -0.287 3.674 3.960 0.001 0.000 0.235 68 G HA3 -0.287 3.674 3.960 0.001 0.000 0.235 68 G C -0.142 174.732 174.900 -0.043 0.000 0.997 68 G CA 0.065 45.143 45.100 -0.036 0.000 0.623 68 G HN 0.498 nan 8.290 nan 0.000 0.514 69 Q N 0.602 120.373 119.800 -0.048 0.000 2.428 69 Q HA 0.377 4.717 4.340 0.001 0.000 0.276 69 Q C 1.620 177.582 176.000 -0.063 0.000 1.059 69 Q CA 1.031 56.805 55.803 -0.048 0.000 0.923 69 Q CB 0.446 29.153 28.738 -0.051 0.000 1.283 69 Q HN 0.531 nan 8.270 nan 0.000 0.447 70 T N -2.433 112.086 114.554 -0.057 0.000 3.163 70 T HA 0.023 4.374 4.350 0.001 0.000 0.252 70 T C 0.491 175.119 174.700 -0.121 0.000 1.056 70 T CA -0.211 61.837 62.100 -0.085 0.000 0.947 70 T CB -0.075 68.760 68.868 -0.055 0.000 1.016 70 T HN 0.616 nan 8.240 nan 0.000 0.554 71 N N 0.538 119.185 118.700 -0.087 0.000 2.451 71 N HA 0.169 4.909 4.740 0.001 0.000 0.264 71 N C -0.577 174.826 175.510 -0.178 0.000 1.167 71 N CA -0.488 52.539 53.050 -0.039 0.000 0.898 71 N CB -0.745 37.830 38.487 0.147 0.000 1.176 71 N HN 0.262 nan 8.380 nan 0.000 0.507 72 c N 0.532 118.886 118.600 -0.411 0.000 2.397 72 c HA 0.621 5.191 4.570 0.001 0.000 0.343 72 c C -0.793 172.804 174.090 -0.821 0.000 1.188 72 c CA -0.333 55.773 56.329 -0.372 0.000 1.992 72 c CB -0.077 42.309 42.510 -0.205 0.000 2.358 72 c HN 0.455 nan 8.230 nan 0.000 0.518 73 Y N 0.689 120.920 120.300 -0.115 0.000 2.470 73 Y HA 0.464 5.014 4.550 0.001 0.000 0.341 73 Y C -0.124 175.687 175.900 -0.147 0.000 1.021 73 Y CA -0.502 57.524 58.100 -0.123 0.000 1.025 73 Y CB 1.199 39.574 38.460 -0.142 0.000 1.266 73 Y HN 0.600 nan 8.280 nan 0.000 0.448 74 Q N 2.187 121.974 119.800 -0.021 0.000 2.293 74 Q HA 0.498 4.839 4.340 0.001 0.000 0.261 74 Q C -0.515 175.450 176.000 -0.059 0.000 0.960 74 Q CA -0.843 54.933 55.803 -0.044 0.000 0.882 74 Q CB 1.278 29.984 28.738 -0.053 0.000 1.275 74 Q HN 0.817 nan 8.270 nan 0.000 0.445 75 S N 3.125 118.822 115.700 -0.004 0.000 2.560 75 S HA 0.011 4.482 4.470 0.001 0.000 0.284 75 S C 0.404 175.106 174.600 0.170 0.000 1.327 75 S CA -0.278 57.931 58.200 0.015 0.000 1.055 75 S CB 0.341 63.597 63.200 0.093 0.000 0.868 75 S HN 0.659 nan 8.310 nan 0.000 0.506 76 Y N 1.836 122.224 120.300 0.145 0.000 2.263 76 Y HA 0.123 4.674 4.550 0.000 0.000 0.292 76 Y C 1.619 177.666 175.900 0.245 0.000 1.130 76 Y CA 0.127 58.309 58.100 0.137 0.000 1.179 76 Y CB -0.633 37.876 38.460 0.083 0.000 0.998 76 Y HN 0.575 nan 8.280 nan 0.000 0.532 77 S N -0.460 115.453 115.700 0.355 0.000 2.608 77 S HA 0.368 4.839 4.470 0.001 0.000 0.291 77 S C 0.201 174.766 174.600 -0.059 0.000 1.146 77 S CA -0.760 57.545 58.200 0.175 0.000 1.043 77 S CB 1.356 64.615 63.200 0.099 0.000 1.037 77 S HN 0.305 nan 8.310 nan 0.000 0.520 78 T N 0.381 114.735 114.554 -0.334 0.000 2.868 78 T HA 0.604 4.955 4.350 0.001 0.000 0.292 78 T C -0.204 174.416 174.700 -0.132 0.000 1.028 78 T CA -0.441 61.394 62.100 -0.442 0.000 1.059 78 T CB 0.062 68.694 68.868 -0.394 0.000 0.991 78 T HN 0.485 nan 8.240 nan 0.000 0.531 79 M N 1.694 121.245 119.600 -0.081 0.000 2.572 79 M HA 0.368 4.848 4.480 0.001 0.000 0.299 79 M C 0.058 176.379 176.300 0.035 0.000 1.205 79 M CA -0.906 54.400 55.300 0.010 0.000 0.876 79 M CB 2.634 35.271 32.600 0.062 0.000 1.728 79 M HN 0.756 nan 8.290 nan 0.000 0.458 80 S N 3.497 119.235 115.700 0.063 0.000 2.465 80 S HA 0.539 5.009 4.470 0.001 0.000 0.280 80 S C -0.619 174.099 174.600 0.196 0.000 1.232 80 S CA -0.551 57.701 58.200 0.087 0.000 1.066 80 S CB -0.419 62.816 63.200 0.057 0.000 0.929 80 S HN 0.543 nan 8.310 nan 0.000 0.494 81 I N 1.790 122.463 120.570 0.172 0.000 2.934 81 I HA 0.687 4.857 4.170 0.001 0.000 0.306 81 I C -0.704 175.517 176.117 0.172 0.000 1.110 81 I CA -0.828 60.580 61.300 0.180 0.000 1.019 81 I CB 2.438 40.495 38.000 0.094 0.000 1.227 81 I HN 0.300 nan 8.210 nan 0.000 0.434 82 T N 2.069 116.722 114.554 0.164 0.000 2.824 82 T HA 0.346 4.696 4.350 0.001 0.000 0.282 82 T C -1.158 173.614 174.700 0.121 0.000 0.993 82 T CA -0.184 62.003 62.100 0.145 0.000 0.967 82 T CB 1.394 70.361 68.868 0.165 0.000 0.960 82 T HN 0.786 nan 8.240 nan 0.000 0.441 83 D N 1.237 121.692 120.400 0.090 0.000 2.192 83 D HA 0.533 5.174 4.640 0.001 0.000 0.246 83 D C -0.838 175.529 176.300 0.111 0.000 1.042 83 D CA -0.400 53.638 54.000 0.062 0.000 0.847 83 D CB 0.753 41.586 40.800 0.056 0.000 1.186 83 D HN 0.484 nan 8.370 nan 0.000 0.461 84 c N 3.596 122.250 118.600 0.091 0.000 2.408 84 c HA 0.704 5.275 4.570 0.001 0.000 0.321 84 c C -0.203 173.996 174.090 0.181 0.000 1.245 84 c CA -0.761 55.649 56.329 0.134 0.000 1.523 84 c CB 0.620 43.141 42.510 0.019 0.000 2.178 84 c HN 0.638 nan 8.230 nan 0.000 0.488 85 R N 1.436 122.115 120.500 0.299 0.000 2.564 85 R HA 0.333 4.674 4.340 0.001 0.000 0.284 85 R C -0.725 175.729 176.300 0.256 0.000 1.031 85 R CA -0.480 55.775 56.100 0.257 0.000 0.904 85 R CB 1.622 32.006 30.300 0.139 0.000 1.199 85 R HN 0.771 nan 8.270 nan 0.000 0.443 86 E N 0.859 121.130 120.200 0.119 0.000 2.437 86 E HA -0.023 4.328 4.350 0.001 0.000 0.263 86 E C -0.161 176.383 176.600 -0.093 0.000 1.030 86 E CA 0.625 56.907 56.400 -0.197 0.000 0.934 86 E CB 0.719 30.286 29.700 -0.222 0.000 0.943 86 E HN 0.327 nan 8.360 nan 0.000 0.444 87 T N 0.976 115.444 114.554 -0.143 0.000 2.849 87 T HA 0.154 4.504 4.350 0.001 0.000 0.284 87 T C 1.377 176.037 174.700 -0.067 0.000 1.004 87 T CA 0.063 62.121 62.100 -0.071 0.000 1.021 87 T CB 1.100 69.915 68.868 -0.088 0.000 1.013 87 T HN 0.659 nan 8.240 nan 0.000 0.527 88 G N 0.625 109.404 108.800 -0.036 0.000 2.448 88 G HA2 -0.129 3.832 3.960 0.001 0.000 0.219 88 G HA3 -0.129 3.832 3.960 0.001 0.000 0.219 88 G C 1.623 176.502 174.900 -0.036 0.000 1.127 88 G CA 0.496 45.579 45.100 -0.029 0.000 0.766 88 G HN 0.630 nan 8.290 nan 0.000 0.552 89 S N -0.193 115.481 115.700 -0.043 0.000 2.527 89 S HA 0.147 4.617 4.470 0.001 0.000 0.222 89 S C 1.403 175.966 174.600 -0.061 0.000 0.985 89 S CA -0.072 58.102 58.200 -0.043 0.000 0.921 89 S CB 0.013 63.192 63.200 -0.036 0.000 0.772 89 S HN 0.318 nan 8.310 nan 0.000 0.529 90 S N 2.231 117.874 115.700 -0.095 0.000 2.544 90 S HA 0.169 4.639 4.470 0.001 0.000 0.290 90 S C -0.291 174.268 174.600 -0.067 0.000 1.276 90 S CA 0.136 58.258 58.200 -0.130 0.000 1.075 90 S CB 0.100 63.157 63.200 -0.238 0.000 0.849 90 S HN 0.363 nan 8.310 nan 0.000 0.494 91 K N 4.431 124.803 120.400 -0.046 0.000 2.656 91 K HA 0.121 4.441 4.320 0.001 0.000 0.253 91 K C -1.436 175.179 176.600 0.026 0.000 1.002 91 K CA -0.690 55.601 56.287 0.006 0.000 0.880 91 K CB 0.760 33.261 32.500 0.001 0.000 1.232 91 K HN 0.709 nan 8.250 nan 0.000 0.456 92 Y N 5.884 126.168 120.300 -0.027 0.000 2.904 92 Y HA -0.047 4.503 4.550 0.001 0.000 0.336 92 Y C -1.381 174.514 175.900 -0.008 0.000 1.263 92 Y CA -0.280 57.813 58.100 -0.011 0.000 1.547 92 Y CB 0.831 39.289 38.460 -0.003 0.000 1.272 92 Y HN 0.542 nan 8.280 nan 0.000 0.596 93 P HA -0.021 nan 4.420 nan 0.000 0.249 93 P C -0.683 176.370 177.300 -0.411 0.000 1.229 93 P CA 0.580 63.045 63.100 -1.059 0.000 0.788 93 P CB 0.291 31.437 31.700 -0.923 0.000 1.072 94 N N 0.731 119.303 118.700 -0.214 0.000 3.124 94 N HA 0.074 4.815 4.740 0.001 0.000 0.284 94 N C -0.227 175.231 175.510 -0.087 0.000 1.209 94 N CA -0.016 52.964 53.050 -0.117 0.000 1.149 94 N CB -0.437 37.997 38.487 -0.088 0.000 1.434 94 N HN 0.128 nan 8.380 nan 0.000 0.529 95 c N 1.155 119.718 118.600 -0.062 0.000 2.593 95 c HA 0.675 5.246 4.570 0.001 0.000 0.409 95 c C 0.977 174.981 174.090 -0.144 0.000 1.304 95 c CA -0.635 55.646 56.329 -0.079 0.000 2.007 95 c CB -0.440 42.139 42.510 0.115 0.000 2.614 95 c HN 0.626 nan 8.230 nan 0.000 0.585 96 A N 2.898 125.456 122.820 -0.437 0.000 2.486 96 A HA 0.835 5.155 4.320 0.001 0.000 0.300 96 A C -1.609 175.618 177.584 -0.595 0.000 1.048 96 A CA -0.394 51.469 52.037 -0.289 0.000 0.696 96 A CB 0.852 19.767 19.000 -0.141 0.000 1.278 96 A HN 0.780 nan 8.150 nan 0.000 0.405 97 Y N 0.316 120.635 120.300 0.032 0.000 2.545 97 Y HA 0.627 5.177 4.550 0.000 0.000 0.348 97 Y C 0.112 176.042 175.900 0.049 0.000 1.002 97 Y CA -0.895 57.232 58.100 0.046 0.000 1.039 97 Y CB 2.185 40.683 38.460 0.064 0.000 1.271 97 Y HN 0.653 nan 8.280 nan 0.000 0.467 98 K N 1.061 121.586 120.400 0.208 0.000 2.227 98 K HA 0.440 4.760 4.320 0.001 0.000 0.280 98 K C -1.001 175.701 176.600 0.170 0.000 1.041 98 K CA -0.140 56.234 56.287 0.145 0.000 0.905 98 K CB 0.761 33.319 32.500 0.097 0.000 1.068 98 K HN 0.635 nan 8.250 nan 0.000 0.470 99 T N 3.836 118.478 114.554 0.146 0.000 2.767 99 T HA 0.374 4.724 4.350 0.001 0.000 0.288 99 T C -0.742 174.008 174.700 0.084 0.000 0.963 99 T CA -0.463 61.722 62.100 0.143 0.000 1.019 99 T CB 1.070 70.029 68.868 0.151 0.000 0.923 99 T HN 0.601 nan 8.240 nan 0.000 0.468 100 T N 4.243 118.843 114.554 0.076 0.000 2.841 100 T HA 0.349 4.699 4.350 0.001 0.000 0.285 100 T C -0.288 174.426 174.700 0.023 0.000 0.991 100 T CA -0.892 61.234 62.100 0.043 0.000 0.966 100 T CB 1.457 70.356 68.868 0.051 0.000 0.962 100 T HN 0.507 nan 8.240 nan 0.000 0.438 101 Q N 1.377 121.173 119.800 -0.007 0.000 2.260 101 Q HA 0.787 5.127 4.340 0.001 0.000 0.242 101 Q C -0.471 175.528 176.000 -0.003 0.000 0.932 101 Q CA -0.952 54.834 55.803 -0.028 0.000 0.891 101 Q CB 1.592 30.286 28.738 -0.073 0.000 1.222 101 Q HN 0.782 nan 8.270 nan 0.000 0.453 102 A N 1.968 124.793 122.820 0.007 0.000 2.610 102 A HA 0.606 4.926 4.320 0.001 0.000 0.291 102 A C -1.593 176.002 177.584 0.017 0.000 1.086 102 A CA -0.921 51.126 52.037 0.018 0.000 0.677 102 A CB 1.505 20.527 19.000 0.037 0.000 1.278 102 A HN 0.774 nan 8.150 nan 0.000 0.414 103 N N 0.594 119.299 118.700 0.008 0.000 2.576 103 N HA 0.500 5.241 4.740 0.001 0.000 0.269 103 N C -1.177 174.317 175.510 -0.026 0.000 1.058 103 N CA -0.414 52.630 53.050 -0.010 0.000 0.860 103 N CB 1.511 39.984 38.487 -0.024 0.000 1.249 103 N HN 0.547 nan 8.380 nan 0.000 0.525 104 K N 0.653 121.037 120.400 -0.027 0.000 2.495 104 K HA 0.405 4.725 4.320 0.001 0.000 0.268 104 K C -1.038 175.510 176.600 -0.087 0.000 1.008 104 K CA -0.900 55.370 56.287 -0.028 0.000 0.882 104 K CB 1.568 34.113 32.500 0.074 0.000 1.443 104 K HN 0.428 nan 8.250 nan 0.000 0.447 105 H N 0.705 119.808 119.070 0.056 0.000 2.629 105 H HA 0.250 4.806 4.556 0.001 0.000 0.357 105 H C 0.125 175.471 175.328 0.031 0.000 1.121 105 H CA -0.187 55.887 56.048 0.044 0.000 1.406 105 H CB 0.455 30.235 29.762 0.031 0.000 1.456 105 H HN 0.407 nan 8.280 nan 0.000 0.579 106 I N -0.150 120.491 120.570 0.118 0.000 2.648 106 I HA 0.550 4.720 4.170 0.001 0.000 0.304 106 I C -0.861 175.175 176.117 -0.134 0.000 1.009 106 I CA -0.869 60.416 61.300 -0.025 0.000 1.114 106 I CB 1.760 39.798 38.000 0.062 0.000 1.293 106 I HN 0.398 nan 8.210 nan 0.000 0.449 107 I N 5.899 126.258 120.570 -0.352 0.000 2.447 107 I HA 0.510 4.680 4.170 0.001 0.000 0.287 107 I C -0.494 175.346 176.117 -0.463 0.000 1.023 107 I CA -0.902 60.219 61.300 -0.298 0.000 1.083 107 I CB 1.951 39.812 38.000 -0.232 0.000 1.245 107 I HN 0.583 nan 8.210 nan 0.000 0.434 108 V N 2.666 122.417 119.914 -0.272 0.000 3.001 108 V HA 0.954 5.074 4.120 0.001 0.000 0.314 108 V C -0.239 175.794 176.094 -0.102 0.000 1.099 108 V CA -0.723 61.431 62.300 -0.243 0.000 0.989 108 V CB 1.788 33.463 31.823 -0.247 0.000 1.040 108 V HN 0.732 nan 8.190 nan 0.000 0.434 109 A N 1.390 124.182 122.820 -0.048 0.000 2.312 109 A HA 0.834 5.154 4.320 0.001 0.000 0.326 109 A C -0.246 177.265 177.584 -0.121 0.000 1.172 109 A CA -0.379 51.657 52.037 -0.002 0.000 0.821 109 A CB 0.843 19.898 19.000 0.091 0.000 1.166 109 A HN 1.190 nan 8.150 nan 0.000 0.493 110 c N 0.979 119.476 118.600 -0.171 0.000 2.614 110 c HA 0.866 5.437 4.570 0.001 0.000 0.320 110 c C -0.080 173.760 174.090 -0.416 0.000 1.200 110 c CA -0.480 55.546 56.329 -0.504 0.000 1.700 110 c CB 1.158 42.993 42.510 -1.125 0.000 2.275 110 c HN 0.968 nan 8.230 nan 0.000 0.492 111 E N 0.109 120.097 120.200 -0.353 0.000 2.412 111 E HA 0.607 4.957 4.350 0.001 0.000 0.279 111 E C -0.225 176.435 176.600 0.099 0.000 0.984 111 E CA -0.287 56.125 56.400 0.020 0.000 0.788 111 E CB 2.211 31.931 29.700 0.033 0.000 1.277 111 E HN 1.318 nan 8.360 nan 0.000 0.455 112 G N 1.795 110.723 108.800 0.214 0.000 2.660 112 G HA2 -0.183 3.777 3.960 0.001 0.000 0.247 112 G HA3 -0.183 3.777 3.960 0.001 0.000 0.247 112 G C -1.032 173.969 174.900 0.169 0.000 1.328 112 G CA -0.277 44.908 45.100 0.141 0.000 0.884 112 G HN 0.616 nan 8.290 nan 0.000 0.531 113 N N 0.849 119.600 118.700 0.086 0.000 2.594 113 N HA 0.457 5.197 4.740 0.001 0.000 0.280 113 N C -2.432 173.101 175.510 0.039 0.000 1.156 113 N CA -0.896 52.189 53.050 0.058 0.000 0.831 113 N CB 1.380 39.881 38.487 0.024 0.000 1.379 113 N HN 0.561 nan 8.380 nan 0.000 0.536 114 P HA 0.058 nan 4.420 nan 0.000 0.268 114 P C -1.081 176.278 177.300 0.098 0.000 1.208 114 P CA 0.053 63.183 63.100 0.051 0.000 0.777 114 P CB 0.318 32.034 31.700 0.027 0.000 0.875 115 Y N 2.729 122.989 120.300 -0.067 0.000 2.504 115 Y HA 0.399 4.949 4.550 0.001 0.000 0.351 115 Y C 0.061 175.889 175.900 -0.120 0.000 0.988 115 Y CA -0.632 57.414 58.100 -0.090 0.000 1.239 115 Y CB -0.075 38.316 38.460 -0.115 0.000 1.128 115 Y HN 0.228 nan 8.280 nan 0.000 0.525 116 V N 4.076 123.840 119.914 -0.250 0.000 3.160 116 V HA 0.753 4.873 4.120 0.001 0.000 0.310 116 V C -3.002 172.844 176.094 -0.414 0.000 1.181 116 V CA -3.315 58.810 62.300 -0.291 0.000 1.047 116 V CB 2.015 33.748 31.823 -0.150 0.000 1.068 116 V HN 0.474 nan 8.190 nan 0.000 0.441 117 P HA 0.332 nan 4.420 nan 0.000 0.271 117 P C 0.381 177.307 177.300 -0.624 0.000 1.216 117 P CA 0.326 62.958 63.100 -0.780 0.000 0.776 117 P CB 1.050 31.845 31.700 -1.509 0.000 0.881 118 V N -0.739 118.958 119.914 -0.362 0.000 3.411 118 V HA 0.389 4.509 4.120 0.001 0.000 0.287 118 V C -0.156 176.094 176.094 0.260 0.000 1.543 118 V CA 0.251 62.542 62.300 -0.014 0.000 1.028 118 V CB -0.703 31.122 31.823 0.003 0.000 0.840 118 V HN 0.584 nan 8.190 nan 0.000 0.435 119 H N -0.179 118.946 119.070 0.092 0.000 3.029 119 H HA 0.575 5.132 4.556 0.001 0.000 0.358 119 H C -1.943 173.524 175.328 0.231 0.000 1.129 119 H CA -0.886 55.304 56.048 0.238 0.000 1.230 119 H CB 1.892 31.708 29.762 0.090 0.000 1.827 119 H HN 0.147 nan 8.280 nan 0.000 0.530 120 F N 4.656 124.298 119.950 -0.514 0.000 2.390 120 F HA 0.209 4.737 4.527 0.000 0.000 0.361 120 F C 0.525 175.808 175.800 -0.861 0.000 1.124 120 F CA -0.089 57.548 58.000 -0.605 0.000 1.149 120 F CB 0.802 39.143 39.000 -1.098 0.000 1.160 120 F HN 0.797 nan 8.300 nan 0.000 0.501 121 D N 3.662 123.543 120.400 -0.865 0.000 2.259 121 D HA 0.356 4.997 4.640 0.001 0.000 0.216 121 D C -0.261 175.882 176.300 -0.262 0.000 0.961 121 D CA 1.126 54.890 54.000 -0.393 0.000 0.878 121 D CB 0.451 41.160 40.800 -0.152 0.000 1.009 121 D HN 0.581 nan 8.370 nan 0.000 0.490 122 A N -1.076 121.450 122.820 -0.491 0.000 2.567 122 A HA 0.548 4.868 4.320 0.001 0.000 0.291 122 A C -1.331 176.163 177.584 -0.150 0.000 1.048 122 A CA -0.357 51.587 52.037 -0.154 0.000 0.661 122 A CB 0.760 19.714 19.000 -0.076 0.000 1.288 122 A HN 0.138 nan 8.150 nan 0.000 0.424 123 S N -0.112 115.651 115.700 0.105 0.000 2.472 123 S HA 0.859 5.330 4.470 0.001 0.000 0.303 123 S C -0.030 174.624 174.600 0.091 0.000 1.099 123 S CA 0.053 58.339 58.200 0.143 0.000 1.077 123 S CB 0.953 64.294 63.200 0.234 0.000 1.031 123 S HN 2.288 nan 8.310 nan 0.000 0.487 124 V N 0.000 119.976 119.914 0.103 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.360 62.300 0.100 0.000 1.235 124 V CB 0.000 31.854 31.823 0.052 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556