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 2w5g_1_B 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 1.863 122.074 120.200 0.020 0.000 2.608 2 E HA 0.074 4.463 4.350 0.064 0.000 0.259 2 E C 0.641 177.260 176.600 0.032 0.000 0.951 2 E CA 0.799 57.214 56.400 0.025 0.000 0.945 2 E CB 0.310 30.024 29.700 0.024 0.000 0.916 2 E HN 0.770 nan 8.360 nan 0.000 0.477 3 T N 1.629 116.205 114.554 0.037 0.000 2.898 3 T HA 0.300 4.688 4.350 0.064 0.000 0.301 3 T C 1.242 175.977 174.700 0.058 0.000 1.049 3 T CA -0.249 61.876 62.100 0.041 0.000 1.095 3 T CB 1.586 70.477 68.868 0.040 0.000 0.976 3 T HN 0.531 nan 8.240 nan 0.000 0.539 4 A N 2.156 125.012 122.820 0.060 0.000 1.908 4 A HA 0.101 4.460 4.320 0.064 0.000 0.218 4 A C 2.690 180.345 177.584 0.118 0.000 1.181 4 A CA 2.006 54.095 52.037 0.086 0.000 0.627 4 A CB -1.578 17.462 19.000 0.067 0.000 0.818 4 A HN 1.302 nan 8.150 nan 0.000 0.445 5 A N -0.181 122.688 122.820 0.081 0.000 1.883 5 A HA 0.096 4.455 4.320 0.064 0.000 0.217 5 A C 2.530 180.205 177.584 0.150 0.000 1.186 5 A CA 2.374 54.466 52.037 0.092 0.000 0.624 5 A CB -1.087 17.938 19.000 0.041 0.000 0.822 5 A HN 1.138 nan 8.150 nan 0.000 0.444 6 A N -0.334 122.550 122.820 0.105 0.000 1.902 6 A HA -0.165 4.193 4.320 0.064 0.000 0.217 6 A C 2.132 179.775 177.584 0.098 0.000 1.181 6 A CA 2.053 54.146 52.037 0.093 0.000 0.623 6 A CB -0.458 18.577 19.000 0.059 0.000 0.818 6 A HN 0.585 nan 8.150 nan 0.000 0.443 7 K N -1.434 119.027 120.400 0.102 0.000 2.057 7 K HA -0.166 4.193 4.320 0.064 0.000 0.207 7 K C 1.784 178.442 176.600 0.095 0.000 1.049 7 K CA 1.643 57.976 56.287 0.077 0.000 0.931 7 K CB -0.361 32.187 32.500 0.081 0.000 0.714 7 K HN 0.392 nan 8.250 nan 0.000 0.440 8 F N 2.196 122.184 119.950 0.063 0.000 2.126 8 F HA -0.184 4.375 4.527 0.054 0.000 0.299 8 F C 1.820 177.676 175.800 0.093 0.000 1.096 8 F CA 1.786 59.866 58.000 0.133 0.000 1.255 8 F CB 0.022 39.105 39.000 0.138 0.000 0.997 8 F HN 0.148 nan 8.300 nan 0.000 0.479 9 E N -0.174 120.131 120.200 0.175 0.000 2.106 9 E HA -0.248 4.141 4.350 0.064 0.000 0.192 9 E C 2.321 178.899 176.600 -0.037 0.000 0.984 9 E CA 1.091 57.535 56.400 0.074 0.000 0.806 9 E CB -0.275 29.504 29.700 0.131 0.000 0.750 9 E HN 0.420 nan 8.360 nan 0.000 0.458 10 R N 1.023 121.499 120.500 -0.040 0.000 2.066 10 R HA -0.144 4.234 4.340 0.064 0.000 0.232 10 R C 2.169 178.391 176.300 -0.130 0.000 1.131 10 R CA 1.482 57.549 56.100 -0.055 0.000 0.955 10 R CB 0.087 30.361 30.300 -0.042 0.000 0.851 10 R HN 0.166 nan 8.270 nan 0.000 0.432 11 Q N -1.440 118.168 119.800 -0.320 0.000 2.245 11 Q HA -0.080 4.299 4.340 0.064 0.000 0.201 11 Q C 0.992 176.387 176.000 -1.008 0.000 0.955 11 Q CA 0.849 56.254 55.803 -0.664 0.000 0.870 11 Q CB 0.412 28.589 28.738 -0.935 0.000 0.945 11 Q HN 0.591 nan 8.270 nan 0.000 0.461 12 H N -2.034 116.717 119.070 -0.532 0.000 3.440 12 H HA 0.251 4.850 4.556 0.071 0.000 0.259 12 H C 0.109 175.235 175.328 -0.337 0.000 1.120 12 H CA 0.000 55.629 56.048 -0.699 0.000 1.191 12 H CB 0.937 30.029 29.762 -1.118 0.000 1.537 12 H HN 0.082 nan 8.280 nan 0.000 0.547 13 M N 1.560 121.113 119.600 -0.079 0.000 2.180 13 M HA 0.206 4.724 4.480 0.064 0.000 0.350 13 M C -0.594 175.776 176.300 0.117 0.000 1.125 13 M CA -0.245 55.078 55.300 0.039 0.000 1.031 13 M CB 1.358 33.993 32.600 0.059 0.000 1.623 13 M HN 0.011 nan 8.290 nan 0.000 0.451 14 D N 1.098 121.574 120.400 0.126 0.000 2.517 14 D HA 0.329 5.007 4.640 0.064 0.000 0.263 14 D C 0.327 176.751 176.300 0.207 0.000 1.233 14 D CA -0.016 54.071 54.000 0.144 0.000 0.849 14 D CB 0.862 41.746 40.800 0.141 0.000 1.261 14 D HN 0.418 nan 8.370 nan 0.000 0.516 15 S N 0.867 116.646 115.700 0.130 0.000 2.368 15 S HA -0.078 4.431 4.470 0.064 0.000 0.225 15 S C 2.346 177.006 174.600 0.101 0.000 1.030 15 S CA 1.220 59.492 58.200 0.120 0.000 0.999 15 S CB -0.595 62.654 63.200 0.083 0.000 0.844 15 S HN 0.750 nan 8.310 nan 0.000 0.459 16 S N 1.054 116.797 115.700 0.071 0.000 2.052 16 S HA -0.291 4.217 4.470 0.064 0.000 0.516 16 S C 1.042 175.645 174.600 0.006 0.000 0.943 16 S CA 2.419 60.640 58.200 0.035 0.000 3.205 16 S CB -2.244 60.977 63.200 0.034 0.000 2.252 16 S HN 0.846 nan 8.310 nan 0.000 0.554 17 T N -0.962 113.571 114.554 -0.035 0.000 2.938 17 T HA 0.691 5.079 4.350 0.064 0.000 0.285 17 T C 0.982 175.589 174.700 -0.155 0.000 1.028 17 T CA 0.668 62.708 62.100 -0.100 0.000 1.005 17 T CB 0.840 69.621 68.868 -0.144 0.000 1.157 17 T HN 1.269 nan 8.240 nan 0.000 0.550 18 S N -0.845 114.762 115.700 -0.155 0.000 2.605 18 S HA 0.600 5.109 4.470 0.064 0.000 0.217 18 S C 0.590 175.042 174.600 -0.246 0.000 0.958 18 S CA 0.301 58.427 58.200 -0.123 0.000 0.919 18 S CB -0.443 62.727 63.200 -0.051 0.000 0.780 18 S HN 1.439 nan 8.310 nan 0.000 0.507 19 A N 0.481 123.005 122.820 -0.493 0.000 2.581 19 A HA 0.844 5.202 4.320 0.064 0.000 0.290 19 A C -0.849 176.292 177.584 -0.740 0.000 1.119 19 A CA -0.541 51.197 52.037 -0.499 0.000 0.670 19 A CB 0.280 19.132 19.000 -0.247 0.000 1.280 19 A HN 0.811 nan 8.150 nan 0.000 0.425 20 A N 0.275 122.747 122.820 -0.581 0.000 2.404 20 A HA 0.586 4.945 4.320 0.064 0.000 0.273 20 A C 1.372 178.731 177.584 -0.377 0.000 1.144 20 A CA 0.674 52.269 52.037 -0.737 0.000 0.806 20 A CB -0.378 18.314 19.000 -0.512 0.000 1.080 20 A HN 2.208 nan 8.150 nan 0.000 0.509 21 S N 1.841 117.382 115.700 -0.264 0.000 2.370 21 S HA 0.155 4.664 4.470 0.064 0.000 0.226 21 S C 1.195 175.781 174.600 -0.023 0.000 1.033 21 S CA 1.885 60.044 58.200 -0.069 0.000 1.011 21 S CB -0.362 62.865 63.200 0.045 0.000 0.852 21 S HN 2.050 nan 8.310 nan 0.000 0.457 22 S N -1.769 113.947 115.700 0.028 0.000 2.703 22 S HA 0.457 4.966 4.470 0.064 0.000 0.273 22 S C 0.657 175.298 174.600 0.068 0.000 1.178 22 S CA 0.422 58.642 58.200 0.034 0.000 0.838 22 S CB 0.704 63.926 63.200 0.036 0.000 1.178 22 S HN 0.703 nan 8.310 nan 0.000 0.494 23 S N 0.621 116.353 115.700 0.054 0.000 2.500 23 S HA -0.054 4.455 4.470 0.064 0.000 0.239 23 S C 0.772 175.427 174.600 0.092 0.000 0.989 23 S CA 1.149 59.390 58.200 0.069 0.000 0.951 23 S CB -0.870 62.359 63.200 0.048 0.000 0.759 23 S HN 0.637 nan 8.310 nan 0.000 0.523 24 N N 0.191 118.943 118.700 0.087 0.000 2.336 24 N HA 0.159 4.937 4.740 0.064 0.000 0.189 24 N C 0.860 176.415 175.510 0.076 0.000 1.113 24 N CA 0.185 53.279 53.050 0.073 0.000 0.858 24 N CB -0.535 37.976 38.487 0.040 0.000 0.970 24 N HN 0.589 nan 8.380 nan 0.000 0.471 25 Y N 1.156 121.445 120.300 -0.018 0.000 2.081 25 Y HA -0.344 4.242 4.550 0.060 0.000 0.280 25 Y C 2.109 177.966 175.900 -0.072 0.000 1.163 25 Y CA 1.640 59.706 58.100 -0.057 0.000 1.135 25 Y CB -0.508 37.918 38.460 -0.056 0.000 0.970 25 Y HN 0.059 nan 8.280 nan 0.000 0.498 26 c N 0.965 119.595 118.600 0.051 0.000 2.429 26 c HA -0.196 4.413 4.570 0.064 0.000 0.277 26 c C 2.508 176.505 174.090 -0.155 0.000 1.262 26 c CA 1.319 57.603 56.329 -0.075 0.000 1.733 26 c CB -1.415 41.163 42.510 0.113 0.000 2.010 26 c HN 0.653 nan 8.230 nan 0.000 0.483 27 N N 0.787 119.498 118.700 0.018 0.000 2.104 27 N HA -0.156 4.623 4.740 0.064 0.000 0.190 27 N C 1.758 177.238 175.510 -0.050 0.000 1.024 27 N CA 1.426 54.523 53.050 0.080 0.000 0.853 27 N CB -0.523 38.024 38.487 0.100 0.000 1.008 27 N HN 0.673 nan 8.380 nan 0.000 0.424 28 Q N -0.438 119.277 119.800 -0.141 0.000 2.049 28 Q HA 0.083 4.461 4.340 0.064 0.000 0.198 28 Q C 1.965 177.799 176.000 -0.277 0.000 0.971 28 Q CA 0.907 56.599 55.803 -0.184 0.000 0.833 28 Q CB 0.000 28.621 28.738 -0.196 0.000 0.896 28 Q HN 0.269 nan 8.270 nan 0.000 0.434 29 M N -0.235 119.076 119.600 -0.481 0.000 2.156 29 M HA -0.062 4.456 4.480 0.064 0.000 0.264 29 M C 2.069 178.185 176.300 -0.307 0.000 1.067 29 M CA 1.239 56.177 55.300 -0.603 0.000 1.131 29 M CB -0.545 31.309 32.600 -1.243 0.000 1.368 29 M HN 0.313 nan 8.290 nan 0.000 0.416 30 M N -0.156 119.298 119.600 -0.243 0.000 2.159 30 M HA -0.189 4.330 4.480 0.064 0.000 0.263 30 M C 2.050 178.304 176.300 -0.078 0.000 1.063 30 M CA 1.443 56.644 55.300 -0.165 0.000 1.110 30 M CB -1.262 31.070 32.600 -0.447 0.000 1.374 30 M HN 0.283 nan 8.290 nan 0.000 0.411 31 K N 0.432 120.789 120.400 -0.073 0.000 2.031 31 K HA -0.103 4.256 4.320 0.064 0.000 0.205 31 K C 2.006 178.578 176.600 -0.046 0.000 1.049 31 K CA 1.787 58.056 56.287 -0.029 0.000 0.939 31 K CB 0.053 32.540 32.500 -0.021 0.000 0.717 31 K HN 0.374 nan 8.250 nan 0.000 0.438 32 S N 0.018 115.666 115.700 -0.088 0.000 2.527 32 S HA 0.067 4.576 4.470 0.064 0.000 0.222 32 S C 1.352 175.910 174.600 -0.068 0.000 0.985 32 S CA 0.038 58.189 58.200 -0.082 0.000 0.921 32 S CB 0.104 63.235 63.200 -0.115 0.000 0.772 32 S HN 0.191 nan 8.310 nan 0.000 0.529 33 R N 1.491 121.955 120.500 -0.060 0.000 2.359 33 R HA 0.294 4.673 4.340 0.064 0.000 0.231 33 R C -0.175 176.109 176.300 -0.027 0.000 0.913 33 R CA -0.043 56.039 56.100 -0.031 0.000 1.075 33 R CB -0.929 29.382 30.300 0.020 0.000 1.087 33 R HN 0.402 nan 8.270 nan 0.000 0.515 34 N N 0.388 119.076 118.700 -0.020 0.000 2.776 34 N HA -0.164 4.615 4.740 0.064 0.000 0.249 34 N C 0.281 175.789 175.510 -0.005 0.000 1.111 34 N CA 0.569 53.615 53.050 -0.006 0.000 0.711 34 N CB -1.588 36.895 38.487 -0.007 0.000 1.065 34 N HN 0.285 nan 8.380 nan 0.000 0.556 35 L N -0.240 120.978 121.223 -0.008 0.000 2.607 35 L HA 0.119 4.497 4.340 0.064 0.000 0.228 35 L C 1.552 178.451 176.870 0.049 0.000 1.123 35 L CA 1.175 56.009 54.840 -0.010 0.000 0.890 35 L CB 0.108 42.130 42.059 -0.061 0.000 1.103 35 L HN 0.279 nan 8.230 nan 0.000 0.468 36 T N -5.173 109.431 114.554 0.083 0.000 3.228 36 T HA 0.119 4.508 4.350 0.064 0.000 0.278 36 T C 1.220 176.037 174.700 0.196 0.000 1.014 36 T CA -0.387 61.813 62.100 0.166 0.000 0.904 36 T CB 0.500 69.486 68.868 0.197 0.000 1.110 36 T HN 0.047 nan 8.240 nan 0.000 0.541 37 K N 1.367 121.834 120.400 0.111 0.000 1.973 37 K HA -0.073 4.285 4.320 0.064 0.000 0.210 37 K C 1.100 177.777 176.600 0.127 0.000 1.045 37 K CA 2.074 58.428 56.287 0.110 0.000 0.937 37 K CB 0.062 32.590 32.500 0.046 0.000 0.721 37 K HN 0.193 nan 8.250 nan 0.000 0.438 38 D N -0.710 119.670 120.400 -0.033 0.000 2.324 38 D HA 0.025 4.703 4.640 0.064 0.000 0.212 38 D C 0.049 175.926 176.300 -0.706 0.000 0.984 38 D CA 0.562 54.435 54.000 -0.213 0.000 0.885 38 D CB 0.396 41.111 40.800 -0.141 0.000 0.996 38 D HN 0.263 nan 8.370 nan 0.000 0.505 39 R N -1.225 119.005 120.500 -0.450 0.000 2.764 39 R HA 0.622 5.001 4.340 0.064 0.000 0.270 39 R C -1.294 174.968 176.300 -0.062 0.000 1.014 39 R CA -0.792 55.046 56.100 -0.437 0.000 0.904 39 R CB 0.692 30.842 30.300 -0.249 0.000 1.236 39 R HN -0.189 nan 8.270 nan 0.000 0.466 40 c N 1.886 120.521 118.600 0.060 0.000 2.540 40 c HA 0.246 4.855 4.570 0.064 0.000 0.377 40 c C 0.457 174.626 174.090 0.132 0.000 1.274 40 c CA -0.399 56.029 56.329 0.164 0.000 1.718 40 c CB -0.563 42.016 42.510 0.114 0.000 2.391 40 c HN 0.756 nan 8.230 nan 0.000 0.565 41 K N 4.766 125.265 120.400 0.164 0.000 2.436 41 K HA 0.069 4.427 4.320 0.064 0.000 0.282 41 K C -1.622 175.103 176.600 0.208 0.000 1.044 41 K CA -0.695 55.663 56.287 0.118 0.000 1.028 41 K CB 0.722 33.253 32.500 0.052 0.000 0.919 41 K HN 0.349 nan 8.250 nan 0.000 0.474 42 P HA -0.083 nan 4.420 nan 0.000 0.217 42 P C -0.626 176.791 177.300 0.194 0.000 1.151 42 P CA 0.507 63.691 63.100 0.139 0.000 0.828 42 P CB 0.384 32.124 31.700 0.067 0.000 0.788 43 V N -0.601 119.388 119.914 0.126 0.000 2.760 43 V HA 0.519 4.678 4.120 0.064 0.000 0.309 43 V C -0.776 175.315 176.094 -0.004 0.000 1.077 43 V CA -0.576 61.776 62.300 0.086 0.000 0.910 43 V CB 2.010 33.872 31.823 0.065 0.000 1.008 43 V HN -0.063 nan 8.190 nan 0.000 0.424 44 N N 1.205 119.853 118.700 -0.087 0.000 2.446 44 N HA 0.591 5.370 4.740 0.064 0.000 0.272 44 N C -1.230 174.051 175.510 -0.383 0.000 1.127 44 N CA -0.263 52.627 53.050 -0.268 0.000 0.896 44 N CB 2.451 40.688 38.487 -0.417 0.000 1.658 44 N HN 0.629 nan 8.380 nan 0.000 0.483 45 T N 2.367 116.592 114.554 -0.550 0.000 2.823 45 T HA 0.545 4.934 4.350 0.064 0.000 0.279 45 T C -1.041 173.207 174.700 -0.754 0.000 0.998 45 T CA -0.149 61.581 62.100 -0.615 0.000 0.994 45 T CB 0.262 68.581 68.868 -0.916 0.000 0.960 45 T HN 0.247 nan 8.240 nan 0.000 0.448 46 F N 1.567 121.339 119.950 -0.296 0.000 2.469 46 F HA 0.604 5.177 4.527 0.077 0.000 0.332 46 F C 0.004 175.511 175.800 -0.490 0.000 1.103 46 F CA -0.974 56.837 58.000 -0.316 0.000 0.979 46 F CB 1.529 40.441 39.000 -0.147 0.000 1.137 46 F HN 0.173 nan 8.300 nan 0.000 0.463 47 V N 3.434 123.209 119.914 -0.232 0.000 2.459 47 V HA 0.238 4.396 4.120 0.064 0.000 0.295 47 V C 0.242 176.186 176.094 -0.250 0.000 1.029 47 V CA -0.650 61.514 62.300 -0.225 0.000 0.874 47 V CB 1.374 33.193 31.823 -0.006 0.000 0.985 47 V HN 0.749 nan 8.190 nan 0.000 0.438 48 H N 1.257 120.365 119.070 0.064 0.000 2.586 48 H HA 0.290 4.887 4.556 0.068 0.000 0.273 48 H C 0.612 175.962 175.328 0.036 0.000 0.997 48 H CA -0.152 55.918 56.048 0.036 0.000 1.177 48 H CB 0.611 30.368 29.762 -0.008 0.000 1.471 48 H HN 0.586 nan 8.280 nan 0.000 0.538 49 E N 1.283 121.557 120.200 0.123 0.000 2.376 49 E HA 0.087 4.476 4.350 0.064 0.000 0.254 49 E C 0.688 177.341 176.600 0.088 0.000 1.213 49 E CA -0.255 56.202 56.400 0.094 0.000 0.945 49 E CB 0.924 30.672 29.700 0.079 0.000 1.057 49 E HN 0.224 nan 8.360 nan 0.000 0.479 50 S N 0.201 115.943 115.700 0.070 0.000 2.579 50 S HA -0.020 4.489 4.470 0.064 0.000 0.275 50 S C 1.172 175.815 174.600 0.072 0.000 1.345 50 S CA -0.615 57.623 58.200 0.064 0.000 1.031 50 S CB 0.559 63.788 63.200 0.048 0.000 0.892 50 S HN 0.470 nan 8.310 nan 0.000 0.529 51 L N 2.771 124.038 121.223 0.073 0.000 2.042 51 L HA -0.011 4.368 4.340 0.064 0.000 0.210 51 L C 2.686 179.592 176.870 0.059 0.000 1.076 51 L CA 2.470 57.359 54.840 0.082 0.000 0.749 51 L CB -1.704 40.401 42.059 0.077 0.000 0.893 51 L HN 0.981 nan 8.230 nan 0.000 0.432 52 A N -0.952 121.894 122.820 0.043 0.000 1.917 52 A HA -0.261 4.098 4.320 0.064 0.000 0.219 52 A C 2.027 179.625 177.584 0.023 0.000 1.182 52 A CA 2.088 54.142 52.037 0.028 0.000 0.633 52 A CB -0.864 18.151 19.000 0.025 0.000 0.819 52 A HN 0.531 nan 8.150 nan 0.000 0.448 53 D N -0.647 119.773 120.400 0.034 0.000 2.144 53 D HA -0.062 4.617 4.640 0.064 0.000 0.200 53 D C 2.031 178.347 176.300 0.027 0.000 0.978 53 D CA 1.247 55.266 54.000 0.031 0.000 0.833 53 D CB -0.229 40.596 40.800 0.042 0.000 0.961 53 D HN 0.231 nan 8.370 nan 0.000 0.470 54 V N 0.740 120.683 119.914 0.049 0.000 2.379 54 V HA -0.195 3.964 4.120 0.064 0.000 0.245 54 V C 2.335 178.423 176.094 -0.010 0.000 1.044 54 V CA 1.360 63.695 62.300 0.058 0.000 1.036 54 V CB -0.453 31.460 31.823 0.149 0.000 0.664 54 V HN 0.189 nan 8.190 nan 0.000 0.453 55 Q N 0.133 119.923 119.800 -0.017 0.000 2.170 55 Q HA -0.124 4.255 4.340 0.064 0.000 0.203 55 Q C 2.343 178.284 176.000 -0.098 0.000 0.976 55 Q CA 1.516 57.274 55.803 -0.075 0.000 0.858 55 Q CB -0.399 28.314 28.738 -0.043 0.000 0.907 55 Q HN 0.662 nan 8.270 nan 0.000 0.433 56 A N 0.527 123.309 122.820 -0.063 0.000 2.070 56 A HA -0.109 4.249 4.320 0.064 0.000 0.220 56 A C 2.244 179.749 177.584 -0.132 0.000 1.159 56 A CA 0.898 52.891 52.037 -0.074 0.000 0.656 56 A CB -0.482 18.499 19.000 -0.032 0.000 0.800 56 A HN 0.211 nan 8.150 nan 0.000 0.453 57 V N -0.816 119.016 119.914 -0.136 0.000 2.568 57 V HA -0.327 3.831 4.120 0.064 0.000 0.253 57 V C 2.301 178.228 176.094 -0.277 0.000 1.072 57 V CA 1.864 64.060 62.300 -0.174 0.000 1.084 57 V CB -1.211 30.548 31.823 -0.107 0.000 0.676 57 V HN 0.721 nan 8.190 nan 0.000 0.469 58 c N -0.184 118.194 118.600 -0.370 0.000 2.466 58 c HA -0.004 4.605 4.570 0.064 0.000 0.283 58 c C 2.228 175.881 174.090 -0.728 0.000 1.472 58 c CA 0.841 56.746 56.329 -0.706 0.000 1.765 58 c CB -1.392 40.794 42.510 -0.541 0.000 1.724 58 c HN 0.544 nan 8.230 nan 0.000 0.560 59 S N -0.430 115.043 115.700 -0.378 0.000 2.663 59 S HA 0.139 4.648 4.470 0.064 0.000 0.243 59 S C 0.707 175.215 174.600 -0.154 0.000 1.009 59 S CA -0.189 57.882 58.200 -0.216 0.000 0.988 59 S CB 0.204 63.345 63.200 -0.099 0.000 0.896 59 S HN 0.685 nan 8.310 nan 0.000 0.502 60 Q N 1.332 120.983 119.800 -0.249 0.000 3.065 60 Q HA 0.360 4.738 4.340 0.064 0.000 0.207 60 Q C 0.073 175.999 176.000 -0.122 0.000 1.165 60 Q CA -0.670 54.834 55.803 -0.497 0.000 0.371 60 Q CB 0.308 28.462 28.738 -0.974 0.000 5.665 60 Q HN 0.057 nan 8.270 nan 0.000 0.313 61 K N 2.363 122.662 120.400 -0.169 0.000 2.310 61 K HA 0.080 4.439 4.320 0.064 0.000 0.290 61 K C -0.668 175.974 176.600 0.069 0.000 1.077 61 K CA 0.012 56.358 56.287 0.097 0.000 0.922 61 K CB 0.208 32.792 32.500 0.140 0.000 1.057 61 K HN 0.386 nan 8.250 nan 0.000 0.479 62 N N 3.806 122.528 118.700 0.037 0.000 2.497 62 N HA 0.107 4.885 4.740 0.064 0.000 0.271 62 N C -0.731 174.654 175.510 -0.209 0.000 1.142 62 N CA -0.364 52.521 53.050 -0.276 0.000 0.965 62 N CB 0.794 39.180 38.487 -0.168 0.000 1.077 62 N HN 0.360 nan 8.380 nan 0.000 0.462 63 V N 0.271 120.013 119.914 -0.287 0.000 3.130 63 V HA 0.799 4.958 4.120 0.064 0.000 0.310 63 V C -0.126 175.858 176.094 -0.182 0.000 1.158 63 V CA -1.193 61.003 62.300 -0.174 0.000 1.029 63 V CB 0.948 32.694 31.823 -0.129 0.000 1.057 63 V HN 0.715 nan 8.190 nan 0.000 0.436 64 A N 0.897 123.645 122.820 -0.119 0.000 2.445 64 A HA 0.582 4.940 4.320 0.064 0.000 0.242 64 A C 0.444 177.974 177.584 -0.091 0.000 1.075 64 A CA 0.011 51.988 52.037 -0.100 0.000 0.777 64 A CB -0.127 18.833 19.000 -0.067 0.000 1.013 64 A HN 1.225 nan 8.150 nan 0.000 0.493 65 c N 0.736 119.289 118.600 -0.078 0.000 2.403 65 c HA 0.394 5.003 4.570 0.064 0.000 0.361 65 c C 2.228 176.298 174.090 -0.033 0.000 1.274 65 c CA -0.184 56.115 56.329 -0.051 0.000 2.433 65 c CB 1.162 43.645 42.510 -0.045 0.000 2.323 65 c HN 1.004 nan 8.230 nan 0.000 0.614 66 K N 1.823 122.218 120.400 -0.008 0.000 2.147 66 K HA -0.123 4.235 4.320 0.064 0.000 0.205 66 K C 1.461 178.051 176.600 -0.016 0.000 1.049 66 K CA 2.096 58.382 56.287 -0.002 0.000 0.936 66 K CB -0.756 31.762 32.500 0.029 0.000 0.722 66 K HN 0.889 nan 8.250 nan 0.000 0.446 67 N N -0.559 118.121 118.700 -0.033 0.000 2.461 67 N HA 0.083 4.861 4.740 0.064 0.000 0.188 67 N C 1.290 176.776 175.510 -0.039 0.000 1.134 67 N CA 1.236 54.261 53.050 -0.043 0.000 0.878 67 N CB 0.020 38.464 38.487 -0.071 0.000 0.972 67 N HN 0.547 nan 8.380 nan 0.000 0.456 68 G N -0.643 108.134 108.800 -0.038 0.000 2.195 68 G HA2 -0.304 3.694 3.960 0.064 0.000 0.246 68 G HA3 -0.304 3.694 3.960 0.064 0.000 0.246 68 G C -0.139 174.736 174.900 -0.041 0.000 0.984 68 G CA 0.189 45.267 45.100 -0.036 0.000 0.633 68 G HN 0.513 nan 8.290 nan 0.000 0.525 69 Q N 0.282 120.054 119.800 -0.046 0.000 2.454 69 Q HA 0.447 4.825 4.340 0.064 0.000 0.247 69 Q C 1.380 177.344 176.000 -0.059 0.000 1.028 69 Q CA 0.948 56.724 55.803 -0.045 0.000 0.910 69 Q CB 0.462 29.173 28.738 -0.045 0.000 1.276 69 Q HN 0.502 nan 8.270 nan 0.000 0.489 70 T N -2.375 112.144 114.554 -0.058 0.000 3.215 70 T HA 0.082 4.471 4.350 0.064 0.000 0.271 70 T C 0.259 174.884 174.700 -0.125 0.000 1.012 70 T CA -0.525 61.520 62.100 -0.091 0.000 0.899 70 T CB -0.163 68.663 68.868 -0.069 0.000 1.089 70 T HN 0.606 nan 8.240 nan 0.000 0.552 71 N N 0.433 119.081 118.700 -0.088 0.000 2.376 71 N HA 0.156 4.934 4.740 0.064 0.000 0.249 71 N C -0.388 175.036 175.510 -0.144 0.000 1.140 71 N CA -0.440 52.587 53.050 -0.038 0.000 0.870 71 N CB -0.686 37.865 38.487 0.106 0.000 1.124 71 N HN 0.297 nan 8.380 nan 0.000 0.505 72 c N 0.523 118.923 118.600 -0.334 0.000 2.365 72 c HA 0.590 5.198 4.570 0.064 0.000 0.349 72 c C -0.687 172.999 174.090 -0.673 0.000 1.191 72 c CA -0.385 55.763 56.329 -0.302 0.000 2.114 72 c CB -0.165 42.240 42.510 -0.174 0.000 2.367 72 c HN 0.418 nan 8.230 nan 0.000 0.530 73 Y N 0.673 120.907 120.300 -0.110 0.000 2.457 73 Y HA 0.467 5.055 4.550 0.063 0.000 0.343 73 Y C -0.043 175.773 175.900 -0.141 0.000 0.994 73 Y CA -0.453 57.576 58.100 -0.118 0.000 1.031 73 Y CB 1.157 39.538 38.460 -0.131 0.000 1.246 73 Y HN 0.606 nan 8.280 nan 0.000 0.449 74 Q N 2.090 121.886 119.800 -0.007 0.000 2.271 74 Q HA 0.488 4.867 4.340 0.064 0.000 0.258 74 Q C -0.472 175.504 176.000 -0.040 0.000 0.936 74 Q CA -0.838 54.946 55.803 -0.031 0.000 0.909 74 Q CB 1.234 29.948 28.738 -0.041 0.000 1.253 74 Q HN 0.804 nan 8.270 nan 0.000 0.440 75 S N 3.116 118.822 115.700 0.011 0.000 2.549 75 S HA 0.043 4.551 4.470 0.064 0.000 0.283 75 S C 0.378 175.090 174.600 0.187 0.000 1.320 75 S CA -0.330 57.882 58.200 0.021 0.000 1.058 75 S CB 0.361 63.603 63.200 0.070 0.000 0.882 75 S HN 0.657 nan 8.310 nan 0.000 0.498 76 Y N 2.168 122.558 120.300 0.151 0.000 2.242 76 Y HA 0.088 4.677 4.550 0.065 0.000 0.291 76 Y C 1.648 177.696 175.900 0.248 0.000 1.137 76 Y CA 0.140 58.336 58.100 0.160 0.000 1.181 76 Y CB -0.772 37.743 38.460 0.092 0.000 0.989 76 Y HN 0.575 nan 8.280 nan 0.000 0.527 77 S N -0.365 115.519 115.700 0.306 0.000 2.654 77 S HA 0.344 4.852 4.470 0.064 0.000 0.283 77 S C 0.292 174.818 174.600 -0.124 0.000 1.180 77 S CA -0.700 57.573 58.200 0.122 0.000 1.021 77 S CB 1.221 64.472 63.200 0.085 0.000 1.018 77 S HN 0.319 nan 8.310 nan 0.000 0.532 78 T N 0.221 114.574 114.554 -0.335 0.000 2.860 78 T HA 0.537 4.925 4.350 0.064 0.000 0.299 78 T C -0.197 174.427 174.700 -0.127 0.000 1.045 78 T CA -0.368 61.505 62.100 -0.379 0.000 1.071 78 T CB -0.022 68.664 68.868 -0.304 0.000 0.985 78 T HN 0.482 nan 8.240 nan 0.000 0.537 79 M N 1.649 121.206 119.600 -0.072 0.000 2.518 79 M HA 0.353 4.872 4.480 0.064 0.000 0.300 79 M C 0.079 176.393 176.300 0.023 0.000 1.175 79 M CA -0.900 54.401 55.300 0.001 0.000 0.890 79 M CB 2.628 35.249 32.600 0.036 0.000 1.710 79 M HN 0.770 nan 8.290 nan 0.000 0.453 80 S N 3.561 119.292 115.700 0.052 0.000 2.465 80 S HA 0.480 4.989 4.470 0.064 0.000 0.280 80 S C -0.573 174.092 174.600 0.108 0.000 1.232 80 S CA -0.536 57.720 58.200 0.094 0.000 1.066 80 S CB -0.466 62.808 63.200 0.125 0.000 0.929 80 S HN 0.546 nan 8.310 nan 0.000 0.494 81 I N 2.025 122.647 120.570 0.087 0.000 3.002 81 I HA 0.726 4.935 4.170 0.064 0.000 0.310 81 I C -0.761 175.391 176.117 0.059 0.000 1.087 81 I CA -0.793 60.504 61.300 -0.005 0.000 1.017 81 I CB 2.489 40.490 38.000 0.001 0.000 1.226 81 I HN 0.316 nan 8.210 nan 0.000 0.443 82 T N 1.887 116.452 114.554 0.019 0.000 2.812 82 T HA 0.302 4.690 4.350 0.064 0.000 0.282 82 T C -1.069 173.693 174.700 0.104 0.000 0.990 82 T CA -0.190 61.984 62.100 0.123 0.000 0.960 82 T CB 1.147 70.141 68.868 0.211 0.000 0.948 82 T HN 0.629 nan 8.240 nan 0.000 0.438 83 D N 1.612 122.061 120.400 0.081 0.000 2.198 83 D HA 0.397 5.075 4.640 0.064 0.000 0.245 83 D C -0.744 175.621 176.300 0.109 0.000 1.079 83 D CA -0.493 53.538 54.000 0.052 0.000 0.854 83 D CB 0.686 41.515 40.800 0.049 0.000 1.148 83 D HN 0.485 nan 8.370 nan 0.000 0.456 84 c N 4.641 123.295 118.600 0.090 0.000 2.319 84 c HA 0.629 5.237 4.570 0.064 0.000 0.323 84 c C 0.168 174.374 174.090 0.193 0.000 1.277 84 c CA -0.844 55.568 56.329 0.138 0.000 1.517 84 c CB 0.225 42.743 42.510 0.014 0.000 2.206 84 c HN 0.560 nan 8.230 nan 0.000 0.486 85 R N 2.080 122.745 120.500 0.275 0.000 2.621 85 R HA 0.346 4.724 4.340 0.064 0.000 0.292 85 R C -0.402 176.035 176.300 0.228 0.000 0.969 85 R CA -0.361 55.883 56.100 0.240 0.000 0.887 85 R CB 1.137 31.512 30.300 0.125 0.000 1.180 85 R HN 0.846 nan 8.270 nan 0.000 0.450 86 E N 1.750 122.003 120.200 0.088 0.000 2.413 86 E HA -0.011 4.378 4.350 0.064 0.000 0.263 86 E C -0.215 176.317 176.600 -0.113 0.000 1.015 86 E CA 0.267 56.520 56.400 -0.244 0.000 0.916 86 E CB 0.814 30.369 29.700 -0.241 0.000 0.947 86 E HN 0.653 nan 8.360 nan 0.000 0.440 87 T N 0.319 114.786 114.554 -0.145 0.000 2.813 87 T HA 0.162 4.551 4.350 0.064 0.000 0.297 87 T C 1.242 175.906 174.700 -0.060 0.000 1.036 87 T CA -0.340 61.719 62.100 -0.068 0.000 1.044 87 T CB 1.339 70.173 68.868 -0.057 0.000 0.993 87 T HN 0.506 nan 8.240 nan 0.000 0.535 88 G N -0.140 108.641 108.800 -0.032 0.000 2.598 88 G HA2 -0.015 3.984 3.960 0.064 0.000 0.215 88 G HA3 -0.015 3.984 3.960 0.064 0.000 0.215 88 G C 1.357 176.241 174.900 -0.027 0.000 1.131 88 G CA 0.508 45.594 45.100 -0.023 0.000 0.785 88 G HN 0.954 nan 8.290 nan 0.000 0.539 89 S N -0.970 114.710 115.700 -0.034 0.000 2.559 89 S HA 0.310 4.819 4.470 0.064 0.000 0.226 89 S C 0.971 175.545 174.600 -0.042 0.000 1.000 89 S CA 0.268 58.449 58.200 -0.031 0.000 0.948 89 S CB 0.278 63.464 63.200 -0.024 0.000 0.870 89 S HN 0.165 nan 8.310 nan 0.000 0.497 90 S N 2.030 117.689 115.700 -0.069 0.000 2.537 90 S HA 0.478 4.987 4.470 0.064 0.000 0.286 90 S C -0.155 174.415 174.600 -0.051 0.000 1.299 90 S CA 0.243 58.389 58.200 -0.090 0.000 1.067 90 S CB 0.167 63.258 63.200 -0.182 0.000 0.864 90 S HN 0.862 nan 8.310 nan 0.000 0.494 91 K N 4.181 124.563 120.400 -0.030 0.000 2.482 91 K HA 0.396 4.754 4.320 0.064 0.000 0.251 91 K C -0.988 175.635 176.600 0.039 0.000 0.936 91 K CA -0.799 55.496 56.287 0.013 0.000 0.791 91 K CB 0.736 33.241 32.500 0.008 0.000 1.213 91 K HN 0.781 nan 8.250 nan 0.000 0.428 92 Y N 4.173 124.456 120.300 -0.028 0.000 2.712 92 Y HA 0.221 4.809 4.550 0.064 0.000 0.333 92 Y C -0.997 174.897 175.900 -0.010 0.000 1.225 92 Y CA -0.764 57.328 58.100 -0.014 0.000 1.499 92 Y CB 1.243 39.700 38.460 -0.005 0.000 1.288 92 Y HN 0.636 nan 8.280 nan 0.000 0.575 93 P HA 0.130 nan 4.420 nan 0.000 0.261 93 P C -0.819 176.282 177.300 -0.332 0.000 1.268 93 P CA 0.393 62.902 63.100 -0.985 0.000 0.833 93 P CB 0.287 31.413 31.700 -0.957 0.000 1.231 94 N N 0.233 118.827 118.700 -0.177 0.000 3.188 94 N HA 0.107 4.886 4.740 0.064 0.000 0.279 94 N C -0.608 174.874 175.510 -0.047 0.000 1.213 94 N CA -0.134 52.863 53.050 -0.087 0.000 1.138 94 N CB -0.663 37.780 38.487 -0.073 0.000 1.417 94 N HN 0.092 nan 8.380 nan 0.000 0.526 95 c N 1.381 119.979 118.600 -0.004 0.000 2.633 95 c HA 0.519 5.128 4.570 0.064 0.000 0.415 95 c C 1.055 175.096 174.090 -0.081 0.000 1.393 95 c CA -0.850 55.462 56.329 -0.028 0.000 1.700 95 c CB -1.500 41.092 42.510 0.136 0.000 2.541 95 c HN 0.588 nan 8.230 nan 0.000 0.603 96 A N 3.660 126.318 122.820 -0.269 0.000 2.355 96 A HA 0.823 5.181 4.320 0.064 0.000 0.317 96 A C -1.306 176.016 177.584 -0.438 0.000 1.094 96 A CA -0.377 51.542 52.037 -0.197 0.000 0.764 96 A CB 0.700 19.641 19.000 -0.098 0.000 1.230 96 A HN 0.803 nan 8.150 nan 0.000 0.448 97 Y N 0.255 120.574 120.300 0.032 0.000 2.462 97 Y HA 0.557 5.142 4.550 0.058 0.000 0.346 97 Y C 0.427 176.356 175.900 0.048 0.000 0.976 97 Y CA -0.611 57.515 58.100 0.043 0.000 1.044 97 Y CB 2.224 40.718 38.460 0.056 0.000 1.230 97 Y HN 0.555 nan 8.280 nan 0.000 0.455 98 K N 0.888 121.407 120.400 0.198 0.000 2.143 98 K HA 0.553 4.911 4.320 0.064 0.000 0.272 98 K C -0.731 175.976 176.600 0.178 0.000 1.001 98 K CA -0.417 55.959 56.287 0.149 0.000 0.915 98 K CB 1.106 33.664 32.500 0.096 0.000 1.047 98 K HN 0.753 nan 8.250 nan 0.000 0.458 99 T N 3.245 117.890 114.554 0.151 0.000 2.749 99 T HA 0.369 4.758 4.350 0.064 0.000 0.287 99 T C -0.676 174.087 174.700 0.104 0.000 0.970 99 T CA -0.251 61.944 62.100 0.158 0.000 0.980 99 T CB 1.145 70.119 68.868 0.177 0.000 0.924 99 T HN 0.677 nan 8.240 nan 0.000 0.456 100 T N 3.495 118.107 114.554 0.098 0.000 2.847 100 T HA 0.597 4.986 4.350 0.064 0.000 0.291 100 T C 0.205 174.936 174.700 0.053 0.000 0.998 100 T CA -0.630 61.508 62.100 0.065 0.000 0.967 100 T CB 1.185 70.091 68.868 0.063 0.000 0.954 100 T HN 0.769 nan 8.240 nan 0.000 0.441 101 Q N 1.398 121.214 119.800 0.027 0.000 2.288 101 Q HA 0.814 5.193 4.340 0.064 0.000 0.254 101 Q C -0.206 175.810 176.000 0.026 0.000 0.932 101 Q CA -0.652 55.161 55.803 0.016 0.000 0.902 101 Q CB 0.996 29.720 28.738 -0.023 0.000 1.203 101 Q HN 1.126 nan 8.270 nan 0.000 0.415 102 A N 2.136 124.978 122.820 0.037 0.000 2.594 102 A HA 0.796 5.155 4.320 0.064 0.000 0.291 102 A C -1.235 176.368 177.584 0.033 0.000 1.105 102 A CA -0.836 51.222 52.037 0.034 0.000 0.694 102 A CB 1.624 20.649 19.000 0.042 0.000 1.291 102 A HN 0.721 nan 8.150 nan 0.000 0.410 103 N N 1.319 120.031 118.700 0.019 0.000 2.524 103 N HA 0.437 5.216 4.740 0.064 0.000 0.261 103 N C -1.266 174.233 175.510 -0.019 0.000 0.998 103 N CA -0.143 52.908 53.050 0.000 0.000 0.915 103 N CB 1.487 39.968 38.487 -0.011 0.000 1.187 103 N HN 0.568 nan 8.380 nan 0.000 0.507 104 K N 0.472 120.859 120.400 -0.022 0.000 2.509 104 K HA 0.384 4.743 4.320 0.064 0.000 0.266 104 K C -0.700 175.862 176.600 -0.063 0.000 0.987 104 K CA -0.768 55.509 56.287 -0.017 0.000 0.868 104 K CB 2.164 34.705 32.500 0.069 0.000 1.421 104 K HN 0.388 nan 8.250 nan 0.000 0.444 105 H N 1.506 120.605 119.070 0.048 0.000 2.707 105 H HA 0.201 4.791 4.556 0.056 0.000 0.359 105 H C 0.125 175.464 175.328 0.019 0.000 1.113 105 H CA 0.167 56.237 56.048 0.036 0.000 1.422 105 H CB 0.630 30.409 29.762 0.028 0.000 1.443 105 H HN 0.464 nan 8.280 nan 0.000 0.591 106 I N -0.066 120.564 120.570 0.101 0.000 2.648 106 I HA 0.527 4.735 4.170 0.064 0.000 0.304 106 I C -0.546 175.485 176.117 -0.143 0.000 1.009 106 I CA -0.984 60.295 61.300 -0.034 0.000 1.114 106 I CB 1.708 39.737 38.000 0.048 0.000 1.293 106 I HN 0.310 nan 8.210 nan 0.000 0.449 107 I N 5.555 125.912 120.570 -0.355 0.000 2.436 107 I HA 0.533 4.742 4.170 0.064 0.000 0.289 107 I C -0.443 175.413 176.117 -0.436 0.000 1.010 107 I CA -0.908 60.218 61.300 -0.290 0.000 1.098 107 I CB 1.970 39.836 38.000 -0.223 0.000 1.266 107 I HN 0.569 nan 8.210 nan 0.000 0.434 108 V N 2.551 122.312 119.914 -0.254 0.000 3.040 108 V HA 0.942 5.100 4.120 0.064 0.000 0.312 108 V C -0.215 175.818 176.094 -0.101 0.000 1.115 108 V CA -0.791 61.366 62.300 -0.238 0.000 0.998 108 V CB 1.757 33.434 31.823 -0.243 0.000 1.042 108 V HN 0.744 nan 8.190 nan 0.000 0.433 109 A N 1.498 124.285 122.820 -0.054 0.000 2.301 109 A HA 0.779 5.138 4.320 0.064 0.000 0.312 109 A C -0.129 177.380 177.584 -0.126 0.000 1.182 109 A CA -0.342 51.688 52.037 -0.011 0.000 0.826 109 A CB 0.539 19.578 19.000 0.065 0.000 1.134 109 A HN 1.169 nan 8.150 nan 0.000 0.501 110 c N 1.067 119.577 118.600 -0.150 0.000 2.493 110 c HA 0.899 5.508 4.570 0.064 0.000 0.326 110 c C 0.118 173.934 174.090 -0.456 0.000 1.200 110 c CA -0.388 55.643 56.329 -0.497 0.000 1.739 110 c CB 0.934 42.850 42.510 -0.989 0.000 2.300 110 c HN 1.000 nan 8.230 nan 0.000 0.500 111 E N 0.217 120.163 120.200 -0.423 0.000 2.388 111 E HA 0.527 4.916 4.350 0.064 0.000 0.280 111 E C -0.322 176.290 176.600 0.021 0.000 1.019 111 E CA 0.279 56.639 56.400 -0.065 0.000 0.806 111 E CB 2.013 31.709 29.700 -0.007 0.000 1.246 111 E HN 1.429 nan 8.360 nan 0.000 0.443 112 G N 2.061 110.966 108.800 0.175 0.000 2.685 112 G HA2 -0.156 3.842 3.960 0.064 0.000 0.387 112 G HA3 -0.156 3.842 3.960 0.064 0.000 0.387 112 G C -1.146 173.850 174.900 0.159 0.000 1.324 112 G CA -0.266 44.909 45.100 0.124 0.000 0.878 112 G HN 0.588 nan 8.290 nan 0.000 0.527 113 N N 1.208 119.960 118.700 0.088 0.000 2.504 113 N HA 0.644 5.422 4.740 0.064 0.000 0.280 113 N C -1.459 174.078 175.510 0.047 0.000 1.052 113 N CA -1.018 52.075 53.050 0.071 0.000 0.887 113 N CB 1.220 39.733 38.487 0.043 0.000 1.323 113 N HN 0.720 nan 8.380 nan 0.000 0.509 114 P HA 0.113 nan 4.420 nan 0.000 0.272 114 P C -1.107 176.249 177.300 0.094 0.000 1.230 114 P CA -0.152 62.984 63.100 0.060 0.000 0.788 114 P CB 0.529 32.248 31.700 0.033 0.000 0.949 115 Y N 2.315 122.581 120.300 -0.056 0.000 2.535 115 Y HA 0.384 4.975 4.550 0.068 0.000 0.349 115 Y C -0.015 175.820 175.900 -0.108 0.000 0.992 115 Y CA -0.434 57.621 58.100 -0.076 0.000 1.248 115 Y CB -0.119 38.290 38.460 -0.085 0.000 1.124 115 Y HN 0.267 nan 8.280 nan 0.000 0.520 116 V N 3.695 123.431 119.914 -0.297 0.000 3.160 116 V HA 0.773 4.932 4.120 0.064 0.000 0.310 116 V C -2.994 172.847 176.094 -0.422 0.000 1.181 116 V CA -3.316 58.807 62.300 -0.295 0.000 1.047 116 V CB 1.975 33.706 31.823 -0.154 0.000 1.068 116 V HN 0.443 nan 8.190 nan 0.000 0.441 117 P HA 0.334 nan 4.420 nan 0.000 0.271 117 P C 0.423 177.305 177.300 -0.696 0.000 1.216 117 P CA 0.240 62.880 63.100 -0.767 0.000 0.771 117 P CB 1.079 31.970 31.700 -1.348 0.000 0.864 118 V N -0.578 119.099 119.914 -0.396 0.000 3.502 118 V HA 0.380 4.539 4.120 0.064 0.000 0.288 118 V C 0.025 176.236 176.094 0.195 0.000 1.461 118 V CA 0.305 62.564 62.300 -0.068 0.000 1.029 118 V CB -0.840 30.972 31.823 -0.018 0.000 0.843 118 V HN 0.595 nan 8.190 nan 0.000 0.438 119 H N -0.315 118.776 119.070 0.036 0.000 3.085 119 H HA 0.570 5.164 4.556 0.063 0.000 0.356 119 H C -2.022 173.428 175.328 0.204 0.000 1.178 119 H CA -0.851 55.319 56.048 0.204 0.000 1.214 119 H CB 1.924 31.733 29.762 0.079 0.000 1.881 119 H HN 0.124 nan 8.280 nan 0.000 0.538 120 F N 4.611 124.221 119.950 -0.566 0.000 2.371 120 F HA 0.231 4.761 4.527 0.006 0.000 0.363 120 F C 0.435 175.750 175.800 -0.807 0.000 1.122 120 F CA -0.184 57.467 58.000 -0.582 0.000 1.129 120 F CB 0.939 39.372 39.000 -0.946 0.000 1.173 120 F HN 0.787 nan 8.300 nan 0.000 0.489 121 D N 3.570 123.495 120.400 -0.791 0.000 2.197 121 D HA 0.361 5.040 4.640 0.064 0.000 0.212 121 D C -0.215 175.929 176.300 -0.261 0.000 0.963 121 D CA 1.223 55.022 54.000 -0.335 0.000 0.864 121 D CB 0.444 41.171 40.800 -0.122 0.000 1.009 121 D HN 0.586 nan 8.370 nan 0.000 0.479 122 A N -1.154 121.364 122.820 -0.503 0.000 2.544 122 A HA 0.556 4.915 4.320 0.064 0.000 0.291 122 A C -1.304 176.145 177.584 -0.225 0.000 1.055 122 A CA -0.320 51.602 52.037 -0.191 0.000 0.651 122 A CB 0.765 19.712 19.000 -0.088 0.000 1.296 122 A HN 0.140 nan 8.150 nan 0.000 0.431 123 S N -0.356 115.378 115.700 0.056 0.000 2.536 123 S HA 0.882 5.390 4.470 0.064 0.000 0.298 123 S C -0.604 174.042 174.600 0.077 0.000 1.083 123 S CA -0.173 58.086 58.200 0.097 0.000 0.995 123 S CB 1.435 64.768 63.200 0.222 0.000 1.058 123 S HN 2.309 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.972 119.914 0.096 0.000 2.409 124 V HA 0.000 4.159 4.120 0.064 0.000 0.244 124 V CA 0.000 62.357 62.300 0.094 0.000 1.235 124 V CB 0.000 31.849 31.823 0.043 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556