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 4rsd_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF AASV 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 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.293 56.287 0.011 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 1.608 121.817 120.200 0.016 0.000 2.313 2 E HA 0.126 4.479 4.350 0.004 0.000 0.276 2 E C -0.345 176.271 176.600 0.027 0.000 1.031 2 E CA -0.320 56.092 56.400 0.020 0.000 0.857 2 E CB 0.913 30.625 29.700 0.019 0.000 1.040 2 E HN 0.562 nan 8.360 nan 0.000 0.408 3 T N 1.076 115.648 114.554 0.030 0.000 2.813 3 T HA 0.251 4.604 4.350 0.004 0.000 0.297 3 T C 1.199 175.928 174.700 0.049 0.000 1.036 3 T CA -0.121 61.999 62.100 0.034 0.000 1.044 3 T CB 1.441 70.329 68.868 0.032 0.000 0.993 3 T HN 0.519 nan 8.240 nan 0.000 0.535 4 A N 1.437 124.287 122.820 0.051 0.000 1.902 4 A HA 0.172 4.495 4.320 0.004 0.000 0.217 4 A C 2.671 180.317 177.584 0.104 0.000 1.181 4 A CA 1.798 53.880 52.037 0.074 0.000 0.623 4 A CB -1.541 17.493 19.000 0.056 0.000 0.818 4 A HN 1.253 nan 8.150 nan 0.000 0.443 5 A N -0.197 122.665 122.820 0.070 0.000 1.902 5 A HA 0.172 4.494 4.320 0.004 0.000 0.217 5 A C 2.490 180.156 177.584 0.136 0.000 1.181 5 A CA 2.057 54.141 52.037 0.078 0.000 0.623 5 A CB -0.959 18.056 19.000 0.026 0.000 0.818 5 A HN 1.047 nan 8.150 nan 0.000 0.443 6 A N -0.333 122.543 122.820 0.095 0.000 1.930 6 A HA -0.127 4.196 4.320 0.004 0.000 0.217 6 A C 2.123 179.761 177.584 0.090 0.000 1.175 6 A CA 1.873 53.961 52.037 0.086 0.000 0.627 6 A CB -0.414 18.617 19.000 0.052 0.000 0.815 6 A HN 0.552 nan 8.150 nan 0.000 0.443 7 K N -1.383 119.072 120.400 0.092 0.000 2.097 7 K HA -0.161 4.161 4.320 0.004 0.000 0.206 7 K C 1.782 178.422 176.600 0.068 0.000 1.049 7 K CA 1.600 57.922 56.287 0.059 0.000 0.933 7 K CB -0.330 32.210 32.500 0.067 0.000 0.717 7 K HN 0.407 nan 8.250 nan 0.000 0.442 8 F N 2.296 122.275 119.950 0.047 0.000 2.134 8 F HA -0.158 4.372 4.527 0.004 0.000 0.299 8 F C 1.717 177.564 175.800 0.078 0.000 1.097 8 F CA 1.754 59.831 58.000 0.129 0.000 1.264 8 F CB -0.039 39.054 39.000 0.155 0.000 1.001 8 F HN 0.129 nan 8.300 nan 0.000 0.479 9 E N -0.013 120.351 120.200 0.274 0.000 2.051 9 E HA -0.257 4.095 4.350 0.004 0.000 0.192 9 E C 2.334 178.923 176.600 -0.019 0.000 0.991 9 E CA 1.323 57.817 56.400 0.157 0.000 0.799 9 E CB -0.334 29.462 29.700 0.160 0.000 0.748 9 E HN 0.386 nan 8.360 nan 0.000 0.449 10 R N 0.975 121.453 120.500 -0.037 0.000 2.081 10 R HA -0.182 4.160 4.340 0.004 0.000 0.235 10 R C 2.152 178.350 176.300 -0.170 0.000 1.131 10 R CA 1.657 57.716 56.100 -0.068 0.000 0.960 10 R CB 0.049 30.318 30.300 -0.052 0.000 0.856 10 R HN 0.215 nan 8.270 nan 0.000 0.436 11 Q N -1.486 118.079 119.800 -0.392 0.000 2.245 11 Q HA -0.081 4.261 4.340 0.004 0.000 0.201 11 Q C 1.088 176.435 176.000 -1.088 0.000 0.955 11 Q CA 0.848 56.202 55.803 -0.749 0.000 0.870 11 Q CB 0.379 28.466 28.738 -1.085 0.000 0.945 11 Q HN 0.592 nan 8.270 nan 0.000 0.461 12 H N -1.823 116.905 119.070 -0.570 0.000 3.046 12 H HA 0.240 4.799 4.556 0.005 0.000 0.262 12 H C 0.214 175.378 175.328 -0.273 0.000 1.044 12 H CA 0.034 55.678 56.048 -0.674 0.000 1.209 12 H CB 0.794 29.945 29.762 -1.018 0.000 1.507 12 H HN 0.098 nan 8.280 nan 0.000 0.507 13 M N 1.445 121.036 119.600 -0.016 0.000 2.188 13 M HA 0.191 4.674 4.480 0.004 0.000 0.357 13 M C -0.364 175.996 176.300 0.099 0.000 1.204 13 M CA -0.128 55.213 55.300 0.069 0.000 1.095 13 M CB 1.401 34.056 32.600 0.092 0.000 1.604 13 M HN -0.025 nan 8.290 nan 0.000 0.464 14 D N 1.200 121.622 120.400 0.037 0.000 2.517 14 D HA 0.294 4.936 4.640 0.004 0.000 0.263 14 D C -0.089 176.242 176.300 0.051 0.000 1.233 14 D CA -0.054 53.950 54.000 0.005 0.000 0.849 14 D CB 0.722 41.477 40.800 -0.075 0.000 1.261 14 D HN 0.428 nan 8.370 nan 0.000 0.516 15 S N -0.168 115.572 115.700 0.067 0.000 2.562 15 S HA -0.070 4.403 4.470 0.004 0.000 0.221 15 S C 1.838 176.490 174.600 0.087 0.000 0.975 15 S CA 0.573 58.824 58.200 0.084 0.000 0.918 15 S CB 0.137 63.377 63.200 0.066 0.000 0.772 15 S HN 0.536 nan 8.310 nan 0.000 0.531 16 S N 1.391 117.140 115.700 0.081 0.000 2.527 16 S HA 0.020 4.492 4.470 0.004 0.000 0.222 16 S C 0.853 175.499 174.600 0.076 0.000 0.985 16 S CA 0.241 58.479 58.200 0.064 0.000 0.921 16 S CB -0.359 62.864 63.200 0.039 0.000 0.772 16 S HN 0.499 nan 8.310 nan 0.000 0.529 17 T N -0.890 113.745 114.554 0.134 0.000 2.893 17 T HA 0.593 4.945 4.350 0.004 0.000 0.291 17 T C 0.788 175.512 174.700 0.039 0.000 1.028 17 T CA -0.135 62.012 62.100 0.079 0.000 0.995 17 T CB 1.784 70.698 68.868 0.076 0.000 1.051 17 T HN 0.134 nan 8.240 nan 0.000 0.470 18 S N 0.759 116.406 115.700 -0.088 0.000 2.461 18 S HA 0.512 4.985 4.470 0.004 0.000 0.228 18 S C 0.845 175.218 174.600 -0.379 0.000 1.005 18 S CA 0.185 58.311 58.200 -0.124 0.000 0.942 18 S CB -0.422 62.725 63.200 -0.089 0.000 0.776 18 S HN 1.612 nan 8.310 nan 0.000 0.514 19 A N -0.030 122.414 122.820 -0.626 0.000 2.567 19 A HA 0.736 5.059 4.320 0.004 0.000 0.291 19 A C -0.677 176.434 177.584 -0.788 0.000 1.048 19 A CA -0.535 50.959 52.037 -0.905 0.000 0.661 19 A CB 0.058 18.809 19.000 -0.414 0.000 1.288 19 A HN 1.061 nan 8.150 nan 0.000 0.424 20 A N 0.490 122.837 122.820 -0.788 0.000 2.488 20 A HA 0.503 4.826 4.320 0.004 0.000 0.249 20 A C 1.175 178.576 177.584 -0.305 0.000 1.083 20 A CA 0.596 52.202 52.037 -0.718 0.000 0.768 20 A CB -0.256 18.320 19.000 -0.707 0.000 1.017 20 A HN 2.071 nan 8.150 nan 0.000 0.496 21 S N 0.718 116.328 115.700 -0.150 0.000 2.523 21 S HA 0.318 4.790 4.470 0.004 0.000 0.217 21 S C 0.577 175.162 174.600 -0.026 0.000 0.996 21 S CA 0.448 58.601 58.200 -0.079 0.000 0.921 21 S CB -0.342 62.825 63.200 -0.055 0.000 0.829 21 S HN 1.711 nan 8.310 nan 0.000 0.495 22 S N 0.769 116.478 115.700 0.015 0.000 2.618 22 S HA 0.534 5.007 4.470 0.004 0.000 0.277 22 S C 0.657 175.295 174.600 0.064 0.000 1.138 22 S CA 0.076 58.298 58.200 0.036 0.000 0.844 22 S CB 1.296 64.523 63.200 0.045 0.000 1.127 22 S HN 0.375 nan 8.310 nan 0.000 0.474 23 S N 0.902 116.633 115.700 0.053 0.000 2.507 23 S HA 0.003 4.476 4.470 0.004 0.000 0.235 23 S C 0.939 175.594 174.600 0.092 0.000 0.988 23 S CA 0.595 58.835 58.200 0.067 0.000 0.944 23 S CB -0.785 62.444 63.200 0.048 0.000 0.762 23 S HN 0.737 nan 8.310 nan 0.000 0.526 24 N N -0.097 118.653 118.700 0.085 0.000 2.280 24 N HA 0.102 4.845 4.740 0.004 0.000 0.192 24 N C 0.871 176.426 175.510 0.075 0.000 1.109 24 N CA 0.014 53.107 53.050 0.072 0.000 0.855 24 N CB -0.032 38.477 38.487 0.037 0.000 0.974 24 N HN 0.545 nan 8.380 nan 0.000 0.482 25 Y N 1.300 121.590 120.300 -0.017 0.000 2.081 25 Y HA -0.359 4.194 4.550 0.005 0.000 0.280 25 Y C 2.454 178.308 175.900 -0.076 0.000 1.163 25 Y CA 1.737 59.805 58.100 -0.053 0.000 1.135 25 Y CB -0.472 37.961 38.460 -0.044 0.000 0.970 25 Y HN 0.082 nan 8.280 nan 0.000 0.498 26 c N 0.804 119.462 118.600 0.095 0.000 2.429 26 c HA -0.191 4.382 4.570 0.004 0.000 0.277 26 c C 2.522 176.533 174.090 -0.131 0.000 1.262 26 c CA 1.328 57.639 56.329 -0.030 0.000 1.733 26 c CB -1.396 41.195 42.510 0.134 0.000 2.010 26 c HN 0.646 nan 8.230 nan 0.000 0.483 27 N N 0.569 119.283 118.700 0.023 0.000 2.104 27 N HA -0.163 4.579 4.740 0.004 0.000 0.190 27 N C 1.885 177.356 175.510 -0.066 0.000 1.024 27 N CA 1.160 54.251 53.050 0.068 0.000 0.853 27 N CB -0.661 37.881 38.487 0.091 0.000 1.008 27 N HN 0.637 nan 8.380 nan 0.000 0.424 28 Q N 0.143 119.854 119.800 -0.149 0.000 2.049 28 Q HA -0.022 4.321 4.340 0.004 0.000 0.198 28 Q C 1.690 177.516 176.000 -0.291 0.000 0.971 28 Q CA 0.932 56.619 55.803 -0.193 0.000 0.833 28 Q CB 0.008 28.628 28.738 -0.197 0.000 0.896 28 Q HN 0.254 nan 8.270 nan 0.000 0.434 29 M N -0.078 119.218 119.600 -0.506 0.000 2.175 29 M HA -0.090 4.393 4.480 0.004 0.000 0.264 29 M C 2.140 178.256 176.300 -0.305 0.000 1.063 29 M CA 0.953 55.893 55.300 -0.600 0.000 1.119 29 M CB -0.691 31.147 32.600 -1.271 0.000 1.377 29 M HN 0.240 nan 8.290 nan 0.000 0.415 30 M N -0.179 119.278 119.600 -0.237 0.000 2.213 30 M HA -0.179 4.304 4.480 0.004 0.000 0.263 30 M C 2.049 178.299 176.300 -0.084 0.000 1.062 30 M CA 1.432 56.638 55.300 -0.156 0.000 1.105 30 M CB -1.163 31.182 32.600 -0.424 0.000 1.385 30 M HN 0.278 nan 8.290 nan 0.000 0.417 31 K N -0.115 120.233 120.400 -0.087 0.000 2.044 31 K HA -0.045 4.277 4.320 0.004 0.000 0.204 31 K C 2.105 178.670 176.600 -0.058 0.000 1.049 31 K CA 1.328 57.587 56.287 -0.046 0.000 0.945 31 K CB 0.163 32.639 32.500 -0.041 0.000 0.724 31 K HN 0.103 nan 8.250 nan 0.000 0.440 32 S N 0.790 116.432 115.700 -0.097 0.000 2.400 32 S HA -0.060 4.413 4.470 0.004 0.000 0.232 32 S C 1.510 176.070 174.600 -0.067 0.000 1.025 32 S CA 1.019 59.163 58.200 -0.093 0.000 0.993 32 S CB -0.096 63.019 63.200 -0.142 0.000 0.808 32 S HN 0.269 nan 8.310 nan 0.000 0.478 33 R N 1.342 121.808 120.500 -0.056 0.000 2.334 33 R HA 0.235 4.577 4.340 0.004 0.000 0.220 33 R C -0.096 176.190 176.300 -0.024 0.000 0.917 33 R CA -0.061 56.024 56.100 -0.024 0.000 1.073 33 R CB -0.738 29.581 30.300 0.030 0.000 1.056 33 R HN 0.302 nan 8.270 nan 0.000 0.506 34 N N 0.316 119.004 118.700 -0.019 0.000 2.776 34 N HA -0.170 4.573 4.740 0.004 0.000 0.249 34 N C 0.226 175.738 175.510 0.004 0.000 1.111 34 N CA 0.558 53.606 53.050 -0.004 0.000 0.711 34 N CB -1.580 36.904 38.487 -0.005 0.000 1.065 34 N HN 0.288 nan 8.380 nan 0.000 0.556 35 L N -0.252 120.970 121.223 -0.002 0.000 2.611 35 L HA 0.118 4.461 4.340 0.004 0.000 0.229 35 L C 1.500 178.412 176.870 0.070 0.000 1.137 35 L CA 1.160 56.002 54.840 0.003 0.000 0.901 35 L CB 0.037 42.066 42.059 -0.050 0.000 1.098 35 L HN 0.297 nan 8.230 nan 0.000 0.456 36 T N -5.839 108.774 114.554 0.098 0.000 3.200 36 T HA 0.092 4.444 4.350 0.004 0.000 0.284 36 T C 1.372 176.215 174.700 0.238 0.000 1.009 36 T CA -0.438 61.773 62.100 0.186 0.000 0.907 36 T CB 0.409 69.378 68.868 0.167 0.000 1.120 36 T HN -0.006 nan 8.240 nan 0.000 0.534 37 K N 1.603 122.104 120.400 0.168 0.000 1.973 37 K HA -0.124 4.198 4.320 0.004 0.000 0.212 37 K C 1.150 177.904 176.600 0.256 0.000 1.047 37 K CA 1.961 58.352 56.287 0.173 0.000 0.937 37 K CB -0.167 32.384 32.500 0.086 0.000 0.721 37 K HN 0.231 nan 8.250 nan 0.000 0.440 38 D N -0.029 120.439 120.400 0.113 0.000 2.240 38 D HA -0.009 4.633 4.640 0.004 0.000 0.206 38 D C 0.600 176.671 176.300 -0.383 0.000 0.963 38 D CA 0.611 54.583 54.000 -0.045 0.000 0.863 38 D CB 0.430 41.195 40.800 -0.059 0.000 0.973 38 D HN 0.342 nan 8.370 nan 0.000 0.501 39 R N -1.306 119.090 120.500 -0.174 0.000 2.747 39 R HA 0.475 4.818 4.340 0.004 0.000 0.272 39 R C -1.239 175.173 176.300 0.186 0.000 1.032 39 R CA -0.747 55.219 56.100 -0.224 0.000 0.896 39 R CB 0.465 30.664 30.300 -0.169 0.000 1.253 39 R HN -0.172 nan 8.270 nan 0.000 0.461 40 c N 1.689 120.425 118.600 0.228 0.000 2.349 40 c HA 0.296 4.869 4.570 0.004 0.000 0.348 40 c C 0.577 174.784 174.090 0.195 0.000 1.223 40 c CA -0.411 56.070 56.329 0.254 0.000 1.746 40 c CB -0.301 42.306 42.510 0.161 0.000 2.360 40 c HN 0.645 nan 8.230 nan 0.000 0.533 41 K N 5.353 125.883 120.400 0.216 0.000 2.447 41 K HA 0.076 4.399 4.320 0.004 0.000 0.281 41 K C -1.245 175.494 176.600 0.232 0.000 1.031 41 K CA -0.744 55.633 56.287 0.150 0.000 1.019 41 K CB 0.874 33.422 32.500 0.079 0.000 0.918 41 K HN 0.377 nan 8.250 nan 0.000 0.476 42 P HA -0.091 nan 4.420 nan 0.000 0.216 42 P C -0.290 177.131 177.300 0.202 0.000 1.153 42 P CA 0.629 63.821 63.100 0.154 0.000 0.844 42 P CB 0.294 32.044 31.700 0.083 0.000 0.787 43 V N -0.607 119.394 119.914 0.144 0.000 2.888 43 V HA 0.543 4.666 4.120 0.004 0.000 0.309 43 V C -0.850 175.256 176.094 0.021 0.000 1.114 43 V CA -0.585 61.779 62.300 0.107 0.000 0.940 43 V CB 2.038 33.910 31.823 0.083 0.000 1.021 43 V HN 0.005 nan 8.190 nan 0.000 0.426 44 N N 0.830 119.496 118.700 -0.057 0.000 2.446 44 N HA 0.586 5.329 4.740 0.004 0.000 0.272 44 N C -1.299 174.021 175.510 -0.317 0.000 1.127 44 N CA -0.259 52.663 53.050 -0.214 0.000 0.896 44 N CB 2.458 40.731 38.487 -0.357 0.000 1.658 44 N HN 0.646 nan 8.380 nan 0.000 0.483 45 T N 2.283 116.544 114.554 -0.487 0.000 2.829 45 T HA 0.555 4.908 4.350 0.004 0.000 0.280 45 T C -0.999 173.265 174.700 -0.726 0.000 0.999 45 T CA -0.175 61.576 62.100 -0.582 0.000 0.983 45 T CB 0.311 68.584 68.868 -0.991 0.000 0.968 45 T HN 0.248 nan 8.240 nan 0.000 0.446 46 F N 1.458 121.246 119.950 -0.270 0.000 2.450 46 F HA 0.616 5.146 4.527 0.003 0.000 0.332 46 F C -0.000 175.580 175.800 -0.367 0.000 1.093 46 F CA -0.945 56.887 58.000 -0.280 0.000 1.003 46 F CB 1.550 40.444 39.000 -0.177 0.000 1.151 46 F HN 0.168 nan 8.300 nan 0.000 0.474 47 V N 3.016 122.842 119.914 -0.146 0.000 2.417 47 V HA 0.254 4.376 4.120 0.004 0.000 0.291 47 V C -0.289 175.703 176.094 -0.170 0.000 1.024 47 V CA -0.836 61.404 62.300 -0.101 0.000 0.861 47 V CB 1.268 33.118 31.823 0.044 0.000 0.985 47 V HN 0.641 nan 8.190 nan 0.000 0.436 48 H N 4.500 123.611 119.070 0.068 0.000 2.508 48 H HA 0.496 5.055 4.556 0.004 0.000 0.224 48 H C -0.348 175.007 175.328 0.044 0.000 1.723 48 H CA -0.169 55.907 56.048 0.046 0.000 1.251 48 H CB 0.443 30.204 29.762 -0.002 0.000 1.627 48 H HN 0.642 nan 8.280 nan 0.000 0.543 49 E N 0.642 120.916 120.200 0.122 0.000 2.446 49 E HA 0.188 4.540 4.350 0.004 0.000 0.276 49 E C -0.127 176.525 176.600 0.086 0.000 0.969 49 E CA -0.770 55.690 56.400 0.099 0.000 0.800 49 E CB 1.812 31.567 29.700 0.091 0.000 1.341 49 E HN 0.384 nan 8.360 nan 0.000 0.460 50 S N 0.019 115.762 115.700 0.072 0.000 2.593 50 S HA 0.063 4.536 4.470 0.004 0.000 0.269 50 S C 1.196 175.839 174.600 0.073 0.000 1.334 50 S CA -0.504 57.735 58.200 0.065 0.000 1.015 50 S CB 0.630 63.860 63.200 0.051 0.000 0.912 50 S HN 0.547 nan 8.310 nan 0.000 0.541 51 L N 2.222 123.488 121.223 0.072 0.000 2.042 51 L HA 0.032 4.374 4.340 0.004 0.000 0.210 51 L C 2.583 179.488 176.870 0.058 0.000 1.076 51 L CA 2.419 57.308 54.840 0.082 0.000 0.749 51 L CB -1.538 40.567 42.059 0.076 0.000 0.893 51 L HN 0.948 nan 8.230 nan 0.000 0.432 52 A N -0.887 121.959 122.820 0.042 0.000 1.933 52 A HA -0.228 4.095 4.320 0.004 0.000 0.218 52 A C 1.988 179.586 177.584 0.024 0.000 1.175 52 A CA 1.910 53.963 52.037 0.027 0.000 0.628 52 A CB -0.847 18.168 19.000 0.024 0.000 0.814 52 A HN 0.526 nan 8.150 nan 0.000 0.444 53 D N -0.537 119.885 120.400 0.037 0.000 2.178 53 D HA -0.072 4.570 4.640 0.004 0.000 0.202 53 D C 1.985 178.304 176.300 0.032 0.000 0.974 53 D CA 1.196 55.218 54.000 0.036 0.000 0.841 53 D CB -0.194 40.635 40.800 0.048 0.000 0.953 53 D HN 0.233 nan 8.370 nan 0.000 0.478 54 V N 0.543 120.488 119.914 0.053 0.000 2.379 54 V HA -0.198 3.925 4.120 0.004 0.000 0.245 54 V C 2.342 178.424 176.094 -0.020 0.000 1.044 54 V CA 1.367 63.704 62.300 0.061 0.000 1.036 54 V CB -0.452 31.468 31.823 0.162 0.000 0.664 54 V HN 0.178 nan 8.190 nan 0.000 0.453 55 Q N 0.086 119.867 119.800 -0.031 0.000 2.170 55 Q HA -0.146 4.197 4.340 0.004 0.000 0.203 55 Q C 2.336 178.271 176.000 -0.108 0.000 0.976 55 Q CA 1.591 57.337 55.803 -0.095 0.000 0.858 55 Q CB -0.412 28.290 28.738 -0.061 0.000 0.907 55 Q HN 0.665 nan 8.270 nan 0.000 0.433 56 A N 0.370 123.151 122.820 -0.065 0.000 2.125 56 A HA -0.112 4.210 4.320 0.004 0.000 0.219 56 A C 2.206 179.716 177.584 -0.122 0.000 1.156 56 A CA 0.912 52.908 52.037 -0.069 0.000 0.671 56 A CB -0.442 18.543 19.000 -0.025 0.000 0.794 56 A HN 0.215 nan 8.150 nan 0.000 0.459 57 V N -0.945 118.890 119.914 -0.132 0.000 2.594 57 V HA -0.302 3.820 4.120 0.004 0.000 0.253 57 V C 2.299 178.230 176.094 -0.272 0.000 1.069 57 V CA 1.806 64.006 62.300 -0.166 0.000 1.082 57 V CB -1.105 30.654 31.823 -0.107 0.000 0.680 57 V HN 0.721 nan 8.190 nan 0.000 0.469 58 c N -0.343 118.038 118.600 -0.364 0.000 2.466 58 c HA -0.025 4.548 4.570 0.004 0.000 0.283 58 c C 2.433 176.103 174.090 -0.701 0.000 1.472 58 c CA 0.914 56.829 56.329 -0.690 0.000 1.765 58 c CB -1.371 40.826 42.510 -0.522 0.000 1.724 58 c HN 0.534 nan 8.230 nan 0.000 0.560 59 S N -0.537 114.948 115.700 -0.359 0.000 2.593 59 S HA 0.110 4.583 4.470 0.004 0.000 0.236 59 S C 0.937 175.458 174.600 -0.132 0.000 0.991 59 S CA -0.110 57.974 58.200 -0.194 0.000 0.963 59 S CB 0.179 63.327 63.200 -0.087 0.000 0.865 59 S HN 0.689 nan 8.310 nan 0.000 0.488 60 Q N 0.997 120.660 119.800 -0.228 0.000 3.028 60 Q HA 0.348 4.690 4.340 0.004 0.000 0.204 60 Q C -0.042 175.867 176.000 -0.153 0.000 1.155 60 Q CA -0.628 54.890 55.803 -0.474 0.000 0.447 60 Q CB 0.074 28.274 28.738 -0.897 0.000 5.412 60 Q HN -0.099 nan 8.270 nan 0.000 0.322 61 K N 2.258 122.523 120.400 -0.225 0.000 2.349 61 K HA 0.049 4.372 4.320 0.004 0.000 0.289 61 K C -0.621 176.008 176.600 0.047 0.000 1.064 61 K CA 0.195 56.519 56.287 0.062 0.000 0.947 61 K CB -0.024 32.531 32.500 0.092 0.000 1.007 61 K HN 0.402 nan 8.250 nan 0.000 0.478 62 N N 3.995 122.698 118.700 0.005 0.000 2.470 62 N HA 0.210 4.952 4.740 0.004 0.000 0.268 62 N C -0.767 174.596 175.510 -0.245 0.000 1.136 62 N CA -0.355 52.489 53.050 -0.344 0.000 0.961 62 N CB 0.560 38.910 38.487 -0.229 0.000 1.067 62 N HN 0.344 nan 8.380 nan 0.000 0.468 63 V N 0.315 120.047 119.914 -0.304 0.000 3.130 63 V HA 0.818 4.941 4.120 0.004 0.000 0.310 63 V C -0.074 175.911 176.094 -0.181 0.000 1.158 63 V CA -1.237 60.956 62.300 -0.178 0.000 1.029 63 V CB 0.937 32.682 31.823 -0.129 0.000 1.057 63 V HN 0.694 nan 8.190 nan 0.000 0.436 64 A N 0.414 123.163 122.820 -0.118 0.000 2.351 64 A HA 0.614 4.936 4.320 0.004 0.000 0.257 64 A C 0.289 177.822 177.584 -0.085 0.000 1.087 64 A CA -0.133 51.846 52.037 -0.097 0.000 0.798 64 A CB 0.067 19.029 19.000 -0.065 0.000 1.033 64 A HN 1.174 nan 8.150 nan 0.000 0.488 65 c N 1.182 119.741 118.600 -0.069 0.000 2.459 65 c HA 0.289 4.861 4.570 0.004 0.000 0.374 65 c C 1.908 175.982 174.090 -0.027 0.000 1.241 65 c CA -0.590 55.713 56.329 -0.044 0.000 2.352 65 c CB 0.670 43.164 42.510 -0.027 0.000 2.490 65 c HN 1.048 nan 8.230 nan 0.000 0.583 66 K N 1.598 121.991 120.400 -0.013 0.000 2.160 66 K HA -0.195 4.127 4.320 0.004 0.000 0.206 66 K C 1.265 177.862 176.600 -0.004 0.000 1.047 66 K CA 2.088 58.372 56.287 -0.006 0.000 0.930 66 K CB -0.203 32.301 32.500 0.007 0.000 0.720 66 K HN 0.807 nan 8.250 nan 0.000 0.450 67 N N -0.779 117.919 118.700 -0.003 0.000 2.383 67 N HA 0.022 4.765 4.740 0.004 0.000 0.192 67 N C 0.887 176.390 175.510 -0.012 0.000 1.141 67 N CA 0.753 53.799 53.050 -0.006 0.000 0.851 67 N CB 0.691 39.173 38.487 -0.009 0.000 0.976 67 N HN 0.189 nan 8.380 nan 0.000 0.465 68 G N -1.038 107.752 108.800 -0.016 0.000 2.199 68 G HA2 -0.343 3.620 3.960 0.004 0.000 0.254 68 G HA3 -0.343 3.620 3.960 0.004 0.000 0.254 68 G C -0.120 174.765 174.900 -0.024 0.000 0.982 68 G CA 0.156 45.244 45.100 -0.020 0.000 0.632 68 G HN 0.519 nan 8.290 nan 0.000 0.529 69 Q N 0.299 120.085 119.800 -0.023 0.000 2.394 69 Q HA 0.478 4.820 4.340 0.004 0.000 0.248 69 Q C 1.529 177.503 176.000 -0.043 0.000 0.992 69 Q CA 0.826 56.614 55.803 -0.024 0.000 0.888 69 Q CB 0.516 29.245 28.738 -0.015 0.000 1.257 69 Q HN 0.441 nan 8.270 nan 0.000 0.462 70 T N -2.142 112.386 114.554 -0.042 0.000 3.176 70 T HA 0.077 4.429 4.350 0.004 0.000 0.263 70 T C 0.275 174.910 174.700 -0.107 0.000 1.021 70 T CA -0.414 61.639 62.100 -0.077 0.000 0.905 70 T CB -0.102 68.734 68.868 -0.053 0.000 1.057 70 T HN 0.596 nan 8.240 nan 0.000 0.558 71 N N 0.471 119.136 118.700 -0.059 0.000 2.376 71 N HA 0.165 4.908 4.740 0.004 0.000 0.249 71 N C -0.516 174.943 175.510 -0.085 0.000 1.140 71 N CA -0.495 52.562 53.050 0.012 0.000 0.870 71 N CB -0.754 37.822 38.487 0.149 0.000 1.124 71 N HN 0.270 nan 8.380 nan 0.000 0.505 72 c N 0.643 119.071 118.600 -0.288 0.000 2.366 72 c HA 0.579 5.151 4.570 0.004 0.000 0.345 72 c C -0.648 173.116 174.090 -0.544 0.000 1.209 72 c CA -0.336 55.848 56.329 -0.243 0.000 2.050 72 c CB -0.427 41.985 42.510 -0.163 0.000 2.359 72 c HN 0.427 nan 8.230 nan 0.000 0.527 73 Y N 0.777 121.011 120.300 -0.110 0.000 2.492 73 Y HA 0.476 5.028 4.550 0.004 0.000 0.346 73 Y C -0.066 175.750 175.900 -0.141 0.000 0.997 73 Y CA -0.492 57.539 58.100 -0.115 0.000 1.025 73 Y CB 1.276 39.661 38.460 -0.125 0.000 1.263 73 Y HN 0.617 nan 8.280 nan 0.000 0.454 74 Q N 2.018 121.813 119.800 -0.008 0.000 2.293 74 Q HA 0.516 4.858 4.340 0.004 0.000 0.261 74 Q C -0.634 175.338 176.000 -0.046 0.000 0.960 74 Q CA -0.890 54.892 55.803 -0.035 0.000 0.882 74 Q CB 1.309 30.016 28.738 -0.051 0.000 1.275 74 Q HN 0.792 nan 8.270 nan 0.000 0.445 75 S N 3.102 118.805 115.700 0.006 0.000 2.560 75 S HA 0.033 4.506 4.470 0.004 0.000 0.284 75 S C 0.385 175.087 174.600 0.171 0.000 1.327 75 S CA -0.317 57.890 58.200 0.013 0.000 1.055 75 S CB 0.338 63.578 63.200 0.067 0.000 0.868 75 S HN 0.668 nan 8.310 nan 0.000 0.506 76 Y N 2.205 122.596 120.300 0.151 0.000 2.242 76 Y HA 0.024 4.577 4.550 0.004 0.000 0.291 76 Y C 1.897 177.934 175.900 0.229 0.000 1.137 76 Y CA 0.708 58.901 58.100 0.155 0.000 1.181 76 Y CB -0.859 37.656 38.460 0.092 0.000 0.989 76 Y HN 0.892 nan 8.280 nan 0.000 0.527 77 S N -1.076 114.800 115.700 0.294 0.000 2.739 77 S HA 0.519 4.992 4.470 0.004 0.000 0.306 77 S C 0.122 174.627 174.600 -0.158 0.000 1.115 77 S CA -0.511 57.755 58.200 0.110 0.000 0.985 77 S CB 1.615 64.862 63.200 0.078 0.000 1.133 77 S HN 0.209 nan 8.310 nan 0.000 0.541 78 T N -0.631 113.726 114.554 -0.329 0.000 2.882 78 T HA 0.615 4.967 4.350 0.004 0.000 0.287 78 T C -0.106 174.521 174.700 -0.122 0.000 1.014 78 T CA -0.625 61.250 62.100 -0.375 0.000 1.049 78 T CB 0.039 68.725 68.868 -0.303 0.000 1.001 78 T HN 0.668 nan 8.240 nan 0.000 0.525 79 M N 1.422 120.987 119.600 -0.058 0.000 2.619 79 M HA 0.397 4.880 4.480 0.004 0.000 0.297 79 M C 0.047 176.371 176.300 0.041 0.000 1.229 79 M CA -0.952 54.359 55.300 0.017 0.000 0.860 79 M CB 2.645 35.282 32.600 0.061 0.000 1.741 79 M HN 0.753 nan 8.290 nan 0.000 0.462 80 S N 2.789 118.530 115.700 0.070 0.000 2.481 80 S HA 0.588 5.060 4.470 0.004 0.000 0.276 80 S C -0.699 174.016 174.600 0.190 0.000 1.247 80 S CA -0.597 57.658 58.200 0.091 0.000 1.053 80 S CB -0.377 62.864 63.200 0.070 0.000 0.925 80 S HN 0.530 nan 8.310 nan 0.000 0.491 81 I N 1.837 122.507 120.570 0.166 0.000 2.969 81 I HA 0.728 4.901 4.170 0.004 0.000 0.307 81 I C -0.918 175.288 176.117 0.149 0.000 1.149 81 I CA -0.753 60.643 61.300 0.160 0.000 1.008 81 I CB 2.542 40.594 38.000 0.087 0.000 1.232 81 I HN 0.345 nan 8.210 nan 0.000 0.435 82 T N 1.994 116.627 114.554 0.131 0.000 2.881 82 T HA 0.312 4.665 4.350 0.004 0.000 0.291 82 T C -1.157 173.611 174.700 0.113 0.000 0.990 82 T CA -0.206 61.971 62.100 0.127 0.000 0.976 82 T CB 1.203 70.160 68.868 0.148 0.000 0.970 82 T HN 0.687 nan 8.240 nan 0.000 0.438 83 D N 1.495 121.944 120.400 0.082 0.000 2.225 83 D HA 0.448 5.090 4.640 0.004 0.000 0.248 83 D C -0.754 175.615 176.300 0.114 0.000 1.096 83 D CA -0.323 53.712 54.000 0.058 0.000 0.863 83 D CB 0.620 41.452 40.800 0.053 0.000 1.156 83 D HN 0.495 nan 8.370 nan 0.000 0.450 84 c N 4.831 123.492 118.600 0.101 0.000 2.345 84 c HA 0.643 5.215 4.570 0.004 0.000 0.323 84 c C -0.115 174.102 174.090 0.211 0.000 1.276 84 c CA -0.811 55.609 56.329 0.151 0.000 1.543 84 c CB 0.297 42.831 42.510 0.040 0.000 2.211 84 c HN 0.520 nan 8.230 nan 0.000 0.493 85 R N 1.814 122.506 120.500 0.320 0.000 2.621 85 R HA 0.374 4.717 4.340 0.004 0.000 0.284 85 R C -0.734 175.711 176.300 0.240 0.000 0.998 85 R CA -0.624 55.645 56.100 0.283 0.000 0.895 85 R CB 2.089 32.474 30.300 0.142 0.000 1.195 85 R HN 0.740 nan 8.270 nan 0.000 0.450 86 E N 1.534 121.768 120.200 0.057 0.000 2.398 86 E HA 0.016 4.369 4.350 0.004 0.000 0.263 86 E C 0.188 176.724 176.600 -0.107 0.000 1.046 86 E CA 0.369 56.610 56.400 -0.265 0.000 0.908 86 E CB 0.919 30.474 29.700 -0.241 0.000 0.963 86 E HN 0.517 nan 8.360 nan 0.000 0.431 87 T N -0.817 113.658 114.554 -0.132 0.000 2.849 87 T HA 0.324 4.677 4.350 0.004 0.000 0.276 87 T C 1.223 175.888 174.700 -0.058 0.000 0.971 87 T CA -0.396 61.668 62.100 -0.059 0.000 0.949 87 T CB 1.390 70.229 68.868 -0.048 0.000 1.093 87 T HN 0.464 nan 8.240 nan 0.000 0.545 88 G N -0.149 108.631 108.800 -0.032 0.000 2.534 88 G HA2 0.019 3.982 3.960 0.004 0.000 0.217 88 G HA3 0.019 3.982 3.960 0.004 0.000 0.217 88 G C 1.025 175.907 174.900 -0.030 0.000 1.128 88 G CA 0.174 45.258 45.100 -0.026 0.000 0.784 88 G HN 0.721 nan 8.290 nan 0.000 0.542 89 S N 0.009 115.687 115.700 -0.036 0.000 2.685 89 S HA 0.352 4.824 4.470 0.004 0.000 0.240 89 S C 0.486 175.055 174.600 -0.052 0.000 0.967 89 S CA -0.297 57.882 58.200 -0.035 0.000 1.009 89 S CB 0.454 63.638 63.200 -0.026 0.000 0.776 89 S HN 0.166 nan 8.310 nan 0.000 0.467 90 S N 1.913 117.571 115.700 -0.071 0.000 2.456 90 S HA 0.537 5.009 4.470 0.004 0.000 0.316 90 S C -0.785 173.782 174.600 -0.054 0.000 1.089 90 S CA -0.608 57.534 58.200 -0.097 0.000 1.101 90 S CB 0.469 63.552 63.200 -0.195 0.000 0.995 90 S HN 0.320 nan 8.310 nan 0.000 0.468 91 K N 3.482 123.864 120.400 -0.032 0.000 2.565 91 K HA 0.193 4.515 4.320 0.004 0.000 0.249 91 K C -1.526 175.103 176.600 0.049 0.000 0.958 91 K CA -0.698 55.599 56.287 0.017 0.000 0.806 91 K CB 1.489 34.001 32.500 0.019 0.000 1.194 91 K HN 0.713 nan 8.250 nan 0.000 0.434 92 Y N 5.264 125.548 120.300 -0.027 0.000 2.702 92 Y HA 0.018 4.568 4.550 -0.000 0.000 0.336 92 Y C -1.338 174.557 175.900 -0.008 0.000 1.235 92 Y CA -0.753 57.340 58.100 -0.012 0.000 1.492 92 Y CB 0.741 39.200 38.460 -0.003 0.000 1.308 92 Y HN 0.507 nan 8.280 nan 0.000 0.589 93 P HA 0.080 nan 4.420 nan 0.000 0.257 93 P C -1.051 176.007 177.300 -0.404 0.000 1.325 93 P CA 0.389 62.879 63.100 -1.018 0.000 0.850 93 P CB -0.034 31.168 31.700 -0.830 0.000 1.324 94 N N 0.140 118.725 118.700 -0.192 0.000 3.083 94 N HA 0.148 4.890 4.740 0.004 0.000 0.260 94 N C -0.412 175.049 175.510 -0.081 0.000 1.163 94 N CA -0.392 52.590 53.050 -0.114 0.000 1.060 94 N CB -0.140 38.301 38.487 -0.077 0.000 1.345 94 N HN 0.099 nan 8.380 nan 0.000 0.515 95 c N 1.547 120.109 118.600 -0.064 0.000 2.644 95 c HA 0.623 5.195 4.570 0.004 0.000 0.417 95 c C 0.920 174.953 174.090 -0.095 0.000 1.304 95 c CA -0.730 55.559 56.329 -0.068 0.000 2.035 95 c CB -0.827 41.733 42.510 0.084 0.000 2.673 95 c HN 0.580 nan 8.230 nan 0.000 0.602 96 A N 2.841 125.489 122.820 -0.286 0.000 2.398 96 A HA 0.803 5.126 4.320 0.004 0.000 0.301 96 A C -1.464 175.878 177.584 -0.403 0.000 1.041 96 A CA -0.361 51.566 52.037 -0.184 0.000 0.711 96 A CB 0.733 19.668 19.000 -0.107 0.000 1.240 96 A HN 0.796 nan 8.150 nan 0.000 0.420 97 Y N 0.610 120.928 120.300 0.030 0.000 2.499 97 Y HA 0.545 5.097 4.550 0.004 0.000 0.347 97 Y C 0.271 176.201 175.900 0.050 0.000 0.987 97 Y CA -0.617 57.510 58.100 0.045 0.000 1.044 97 Y CB 2.280 40.776 38.460 0.059 0.000 1.245 97 Y HN 0.702 nan 8.280 nan 0.000 0.461 98 K N 1.258 121.782 120.400 0.208 0.000 2.201 98 K HA 0.439 4.761 4.320 0.004 0.000 0.278 98 K C -0.986 175.718 176.600 0.173 0.000 1.027 98 K CA -0.277 56.097 56.287 0.145 0.000 0.909 98 K CB 0.765 33.325 32.500 0.101 0.000 1.062 98 K HN 0.692 nan 8.250 nan 0.000 0.465 99 T N 3.090 117.731 114.554 0.146 0.000 2.767 99 T HA 0.248 4.601 4.350 0.004 0.000 0.284 99 T C -0.920 173.836 174.700 0.093 0.000 0.973 99 T CA -0.343 61.846 62.100 0.148 0.000 0.996 99 T CB 1.264 70.226 68.868 0.157 0.000 0.927 99 T HN 0.535 nan 8.240 nan 0.000 0.456 100 T N 3.749 118.353 114.554 0.084 0.000 2.864 100 T HA 0.354 4.707 4.350 0.004 0.000 0.299 100 T C -0.418 174.301 174.700 0.031 0.000 1.011 100 T CA -0.743 61.387 62.100 0.050 0.000 0.975 100 T CB 1.530 70.430 68.868 0.054 0.000 0.962 100 T HN 0.462 nan 8.240 nan 0.000 0.448 101 Q N 2.508 122.305 119.800 -0.004 0.000 2.259 101 Q HA 0.761 5.104 4.340 0.004 0.000 0.249 101 Q C -0.855 175.140 176.000 -0.008 0.000 0.914 101 Q CA -0.281 55.505 55.803 -0.029 0.000 0.904 101 Q CB 0.982 29.667 28.738 -0.089 0.000 1.213 101 Q HN 0.892 nan 8.270 nan 0.000 0.428 102 A N 3.647 126.470 122.820 0.005 0.000 2.586 102 A HA 0.605 4.928 4.320 0.004 0.000 0.290 102 A C -1.569 176.025 177.584 0.017 0.000 1.086 102 A CA -0.917 51.127 52.037 0.013 0.000 0.665 102 A CB 1.390 20.409 19.000 0.032 0.000 1.279 102 A HN 0.759 nan 8.150 nan 0.000 0.423 103 N N 1.152 119.858 118.700 0.009 0.000 2.518 103 N HA 0.475 5.218 4.740 0.004 0.000 0.254 103 N C -0.945 174.558 175.510 -0.012 0.000 0.979 103 N CA -0.171 52.877 53.050 -0.003 0.000 0.930 103 N CB 1.530 40.006 38.487 -0.019 0.000 1.152 103 N HN 0.769 nan 8.380 nan 0.000 0.505 104 K N 0.535 120.930 120.400 -0.009 0.000 2.499 104 K HA 0.382 4.704 4.320 0.004 0.000 0.277 104 K C -1.012 175.557 176.600 -0.051 0.000 1.025 104 K CA -0.762 55.515 56.287 -0.017 0.000 0.900 104 K CB 1.554 34.092 32.500 0.064 0.000 1.494 104 K HN 0.241 nan 8.250 nan 0.000 0.442 105 H N 0.882 119.984 119.070 0.054 0.000 2.629 105 H HA 0.278 4.837 4.556 0.004 0.000 0.357 105 H C 0.127 175.471 175.328 0.028 0.000 1.121 105 H CA 0.062 56.135 56.048 0.042 0.000 1.406 105 H CB 0.913 30.693 29.762 0.029 0.000 1.456 105 H HN 0.558 nan 8.280 nan 0.000 0.579 106 I N -0.064 120.573 120.570 0.112 0.000 2.648 106 I HA 0.525 4.698 4.170 0.004 0.000 0.304 106 I C -0.559 175.477 176.117 -0.134 0.000 1.009 106 I CA -0.984 60.306 61.300 -0.016 0.000 1.114 106 I CB 1.716 39.744 38.000 0.046 0.000 1.293 106 I HN 0.318 nan 8.210 nan 0.000 0.449 107 I N 5.298 125.657 120.570 -0.352 0.000 2.436 107 I HA 0.519 4.692 4.170 0.004 0.000 0.289 107 I C -0.417 175.443 176.117 -0.429 0.000 1.010 107 I CA -0.862 60.263 61.300 -0.292 0.000 1.098 107 I CB 1.981 39.843 38.000 -0.232 0.000 1.266 107 I HN 0.563 nan 8.210 nan 0.000 0.434 108 V N 2.568 122.334 119.914 -0.246 0.000 3.102 108 V HA 0.945 5.067 4.120 0.004 0.000 0.312 108 V C -0.304 175.735 176.094 -0.091 0.000 1.135 108 V CA -0.838 61.328 62.300 -0.223 0.000 1.022 108 V CB 1.780 33.483 31.823 -0.200 0.000 1.056 108 V HN 0.732 nan 8.190 nan 0.000 0.436 109 A N 1.033 123.818 122.820 -0.057 0.000 2.304 109 A HA 0.803 5.125 4.320 0.004 0.000 0.323 109 A C -0.219 177.298 177.584 -0.113 0.000 1.195 109 A CA -0.365 51.669 52.037 -0.005 0.000 0.826 109 A CB 0.629 19.670 19.000 0.069 0.000 1.184 109 A HN 1.136 nan 8.150 nan 0.000 0.496 110 c N 1.249 119.746 118.600 -0.171 0.000 2.529 110 c HA 0.907 5.479 4.570 0.004 0.000 0.329 110 c C 0.166 173.926 174.090 -0.550 0.000 1.194 110 c CA -0.417 55.579 56.329 -0.555 0.000 1.779 110 c CB 1.018 42.861 42.510 -1.112 0.000 2.322 110 c HN 0.975 nan 8.230 nan 0.000 0.500 111 E N -0.278 119.602 120.200 -0.533 0.000 2.416 111 E HA 0.549 4.902 4.350 0.004 0.000 0.280 111 E C -0.316 176.295 176.600 0.019 0.000 1.055 111 E CA -0.113 56.223 56.400 -0.105 0.000 0.825 111 E CB 2.145 31.832 29.700 -0.023 0.000 1.312 111 E HN 1.326 nan 8.360 nan 0.000 0.452 112 G N 1.481 110.388 108.800 0.179 0.000 2.660 112 G HA2 -0.144 3.819 3.960 0.004 0.000 0.247 112 G HA3 -0.144 3.819 3.960 0.004 0.000 0.247 112 G C -1.094 173.902 174.900 0.160 0.000 1.328 112 G CA -0.472 44.704 45.100 0.126 0.000 0.884 112 G HN 0.426 nan 8.290 nan 0.000 0.531 113 N N 1.259 120.009 118.700 0.084 0.000 2.571 113 N HA 0.555 5.298 4.740 0.004 0.000 0.286 113 N C -1.838 173.696 175.510 0.039 0.000 1.138 113 N CA -0.717 52.370 53.050 0.063 0.000 0.859 113 N CB 1.416 39.925 38.487 0.037 0.000 1.414 113 N HN 0.762 nan 8.380 nan 0.000 0.529 114 P HA 0.159 nan 4.420 nan 0.000 0.272 114 P C -0.816 176.541 177.300 0.096 0.000 1.240 114 P CA -0.173 62.960 63.100 0.054 0.000 0.791 114 P CB 0.668 32.385 31.700 0.029 0.000 0.978 115 Y N 1.697 121.959 120.300 -0.065 0.000 2.585 115 Y HA 0.342 4.895 4.550 0.004 0.000 0.354 115 Y C 0.240 176.065 175.900 -0.124 0.000 1.024 115 Y CA -0.311 57.736 58.100 -0.087 0.000 1.321 115 Y CB -0.301 38.097 38.460 -0.102 0.000 1.151 115 Y HN 0.235 nan 8.280 nan 0.000 0.525 116 V N 3.780 123.538 119.914 -0.260 0.000 3.158 116 V HA 0.756 4.878 4.120 0.004 0.000 0.311 116 V C -2.907 172.920 176.094 -0.445 0.000 1.181 116 V CA -3.376 58.740 62.300 -0.307 0.000 1.054 116 V CB 1.928 33.640 31.823 -0.184 0.000 1.085 116 V HN 0.425 nan 8.190 nan 0.000 0.446 117 P HA 0.311 nan 4.420 nan 0.000 0.271 117 P C 0.464 177.339 177.300 -0.709 0.000 1.220 117 P CA 0.238 62.874 63.100 -0.773 0.000 0.768 117 P CB 1.095 31.996 31.700 -1.332 0.000 0.848 118 V N -0.246 119.460 119.914 -0.347 0.000 3.562 118 V HA 0.351 4.473 4.120 0.004 0.000 0.270 118 V C 0.119 176.397 176.094 0.307 0.000 1.418 118 V CA 0.500 62.795 62.300 -0.008 0.000 1.033 118 V CB -0.607 31.221 31.823 0.008 0.000 0.820 118 V HN 0.503 nan 8.190 nan 0.000 0.441 119 H N -0.186 118.976 119.070 0.153 0.000 2.954 119 H HA 0.581 5.139 4.556 0.004 0.000 0.361 119 H C -1.791 173.700 175.328 0.273 0.000 1.122 119 H CA -1.300 54.913 56.048 0.274 0.000 1.217 119 H CB 1.917 31.748 29.762 0.115 0.000 1.776 119 H HN 0.163 nan 8.280 nan 0.000 0.533 120 F N 4.565 124.213 119.950 -0.504 0.000 2.390 120 F HA 0.505 5.035 4.527 0.004 0.000 0.361 120 F C 0.541 175.901 175.800 -0.733 0.000 1.124 120 F CA 0.304 57.973 58.000 -0.551 0.000 1.149 120 F CB 0.624 39.000 39.000 -1.040 0.000 1.160 120 F HN 0.747 nan 8.300 nan 0.000 0.501 121 A N 4.724 127.085 122.820 -0.765 0.000 1.871 121 A HA 0.693 5.016 4.320 0.004 0.000 0.211 121 A C 0.700 178.130 177.584 -0.257 0.000 1.207 121 A CA 0.979 52.778 52.037 -0.396 0.000 0.620 121 A CB -0.382 18.491 19.000 -0.212 0.000 0.860 121 A HN 1.020 nan 8.150 nan 0.000 0.450 122 A N -1.767 120.783 122.820 -0.451 0.000 2.438 122 A HA 0.611 4.934 4.320 0.004 0.000 0.301 122 A C -0.631 176.848 177.584 -0.174 0.000 1.101 122 A CA 0.223 52.170 52.037 -0.151 0.000 0.621 122 A CB -0.069 18.882 19.000 -0.081 0.000 1.350 122 A HN 1.447 nan 8.150 nan 0.000 0.496 123 S N -0.871 114.855 115.700 0.045 0.000 2.549 123 S HA 0.875 5.347 4.470 0.004 0.000 0.280 123 S C -0.360 174.288 174.600 0.080 0.000 1.109 123 S CA 0.021 58.277 58.200 0.093 0.000 0.905 123 S CB 1.066 64.392 63.200 0.211 0.000 1.081 123 S HN 2.308 nan 8.310 nan 0.000 0.477 124 V N 0.000 119.978 119.914 0.107 0.000 2.409 124 V HA 0.000 4.122 4.120 0.004 0.000 0.244 124 V CA 0.000 62.367 62.300 0.112 0.000 1.235 124 V CB 0.000 31.857 31.823 0.057 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556