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 1zxi_1_D DATA FIRST_RESID 3 DATA SEQUENCE KAHIELTING HPVEALVEPR TLLIHFIREQ QNLTGAHIGC DTSHCGACTV DATA SEQUENCE DLDGMSVKSC TMFAVQANGA SITTIEGMAA PDGTLSALQE GFRMMHGLQC DATA SEQUENCE GYCTPGMIMR SHRLLQENPS PTEAEIRFGI GGNLCRCTGY QNIVKAIQYA DATA SEQUENCE AAKINGVP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.606 176.600 0.010 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.511 32.500 0.019 0.000 1.064 4 A N 1.214 124.034 122.820 -0.001 0.000 2.306 4 A HA 0.475 4.795 4.320 -0.000 0.000 0.314 4 A C -1.115 176.489 177.584 0.033 0.000 1.164 4 A CA -0.216 51.824 52.037 0.006 0.000 0.822 4 A CB 0.434 19.414 19.000 -0.034 0.000 1.130 4 A HN 0.714 nan 8.150 nan 0.000 0.496 5 H N 1.883 120.932 119.070 -0.034 0.000 2.562 5 H HA 0.602 5.158 4.556 -0.000 0.000 0.314 5 H C -0.357 174.945 175.328 -0.043 0.000 1.079 5 H CA -0.314 55.718 56.048 -0.028 0.000 1.349 5 H CB 0.439 30.193 29.762 -0.014 0.000 1.432 5 H HN 0.638 nan 8.280 nan 0.000 0.479 6 I N 1.135 121.377 120.570 -0.547 0.000 2.785 6 I HA 0.603 4.773 4.170 -0.000 0.000 0.302 6 I C -1.155 174.673 176.117 -0.482 0.000 1.069 6 I CA -0.950 60.090 61.300 -0.433 0.000 1.045 6 I CB 2.763 40.572 38.000 -0.318 0.000 1.236 6 I HN 0.521 nan 8.210 nan 0.000 0.429 7 E N 5.727 125.754 120.200 -0.287 0.000 2.275 7 E HA 0.749 5.099 4.350 -0.000 0.000 0.270 7 E C -1.229 175.325 176.600 -0.076 0.000 0.882 7 E CA -0.753 55.553 56.400 -0.158 0.000 0.758 7 E CB 3.054 32.695 29.700 -0.099 0.000 1.195 7 E HN 0.715 nan 8.360 nan 0.000 0.419 8 L N -1.649 119.561 121.223 -0.022 0.000 2.828 8 L HA 0.733 5.073 4.340 -0.000 0.000 0.264 8 L C -0.977 175.913 176.870 0.034 0.000 1.106 8 L CA -0.961 53.880 54.840 0.003 0.000 0.955 8 L CB 2.123 44.185 42.059 0.005 0.000 1.558 8 L HN 0.249 nan 8.230 nan 0.000 0.386 9 T N 1.524 116.097 114.554 0.032 0.000 2.824 9 T HA 0.734 5.084 4.350 -0.000 0.000 0.282 9 T C -0.585 174.137 174.700 0.036 0.000 0.993 9 T CA -0.139 61.981 62.100 0.032 0.000 0.967 9 T CB 1.338 70.209 68.868 0.005 0.000 0.960 9 T HN 0.441 nan 8.240 nan 0.000 0.441 10 I N 2.926 123.527 120.570 0.052 0.000 2.447 10 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 10 I C 0.153 176.286 176.117 0.027 0.000 1.023 10 I CA -0.823 60.504 61.300 0.045 0.000 1.083 10 I CB 1.455 39.497 38.000 0.071 0.000 1.245 10 I HN 0.795 nan 8.210 nan 0.000 0.434 11 N N 4.400 123.084 118.700 -0.027 0.000 2.735 11 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 11 N C 0.919 176.269 175.510 -0.267 0.000 1.083 11 N CA 0.572 53.577 53.050 -0.076 0.000 0.703 11 N CB -0.646 37.850 38.487 0.015 0.000 1.005 11 N HN 1.181 nan 8.380 nan 0.000 0.550 12 G N -1.146 107.510 108.800 -0.241 0.000 2.179 12 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 12 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 12 G C -0.252 174.391 174.900 -0.427 0.000 0.977 12 G CA 0.548 45.447 45.100 -0.335 0.000 0.641 12 G HN 0.654 nan 8.290 nan 0.000 0.533 13 H N 0.488 119.559 119.070 0.002 0.000 2.469 13 H HA 0.443 4.999 4.556 -0.000 0.000 0.342 13 H C -2.532 172.805 175.328 0.015 0.000 1.115 13 H CA -2.080 53.972 56.048 0.006 0.000 1.204 13 H CB 1.697 31.460 29.762 0.001 0.000 1.492 13 H HN 0.064 nan 8.280 nan 0.000 0.499 14 P HA 0.053 nan 4.420 nan 0.000 0.271 14 P C -0.535 176.823 177.300 0.097 0.000 1.216 14 P CA -0.054 63.099 63.100 0.088 0.000 0.771 14 P CB 0.785 32.529 31.700 0.072 0.000 0.864 15 V N 3.394 123.361 119.914 0.088 0.000 2.760 15 V HA 0.481 4.601 4.120 -0.000 0.000 0.309 15 V C -0.264 175.882 176.094 0.085 0.000 1.077 15 V CA -0.564 61.800 62.300 0.105 0.000 0.910 15 V CB 2.211 34.125 31.823 0.152 0.000 1.008 15 V HN 0.613 nan 8.190 nan 0.000 0.424 16 E N 4.028 124.286 120.200 0.096 0.000 2.314 16 E HA 0.909 5.259 4.350 -0.000 0.000 0.272 16 E C -1.046 175.617 176.600 0.106 0.000 0.884 16 E CA -0.854 55.578 56.400 0.054 0.000 0.753 16 E CB 2.633 32.408 29.700 0.126 0.000 1.213 16 E HN 0.928 nan 8.360 nan 0.000 0.432 17 A N 1.833 124.674 122.820 0.035 0.000 2.586 17 A HA 0.588 4.908 4.320 -0.000 0.000 0.290 17 A C -2.032 175.602 177.584 0.083 0.000 1.086 17 A CA -0.780 51.335 52.037 0.129 0.000 0.665 17 A CB 0.967 20.137 19.000 0.283 0.000 1.279 17 A HN 0.341 nan 8.150 nan 0.000 0.423 18 L N 0.818 122.115 121.223 0.123 0.000 2.313 18 L HA 0.713 5.053 4.340 -0.000 0.000 0.283 18 L C -0.073 176.833 176.870 0.060 0.000 1.013 18 L CA -0.419 54.476 54.840 0.093 0.000 0.816 18 L CB 1.436 43.557 42.059 0.103 0.000 1.236 18 L HN 1.011 nan 8.230 nan 0.000 0.419 19 V N -0.479 119.437 119.914 0.004 0.000 3.007 19 V HA 0.639 4.759 4.120 -0.000 0.000 0.311 19 V C -0.269 175.821 176.094 -0.008 0.000 1.120 19 V CA -0.966 61.335 62.300 0.002 0.000 0.980 19 V CB 1.955 33.727 31.823 -0.085 0.000 1.033 19 V HN 0.689 nan 8.190 nan 0.000 0.429 20 E N 2.900 123.105 120.200 0.009 0.000 2.354 20 E HA 0.256 4.606 4.350 -0.000 0.000 0.269 20 E C -1.892 174.679 176.600 -0.049 0.000 1.036 20 E CA -1.487 54.904 56.400 -0.015 0.000 0.876 20 E CB 1.621 31.320 29.700 -0.001 0.000 1.009 20 E HN 0.579 nan 8.360 nan 0.000 0.416 21 P HA -0.199 nan 4.420 nan 0.000 0.218 21 P C 0.960 178.076 177.300 -0.307 0.000 1.148 21 P CA 1.370 64.360 63.100 -0.182 0.000 0.822 21 P CB 0.094 31.668 31.700 -0.210 0.000 0.784 22 R N -1.525 118.831 120.500 -0.241 0.000 2.307 22 R HA 0.072 4.412 4.340 -0.000 0.000 0.199 22 R C 0.129 176.542 176.300 0.188 0.000 1.000 22 R CA 0.501 56.475 56.100 -0.210 0.000 1.023 22 R CB -1.360 28.891 30.300 -0.081 0.000 0.908 22 R HN -0.050 nan 8.270 nan 0.000 0.473 23 T N 2.736 117.390 114.554 0.166 0.000 2.793 23 T HA 0.140 4.490 4.350 -0.000 0.000 0.289 23 T C 0.219 175.137 174.700 0.363 0.000 0.956 23 T CA -0.078 62.172 62.100 0.251 0.000 1.177 23 T CB 0.484 69.464 68.868 0.187 0.000 0.897 23 T HN 0.141 nan 8.240 nan 0.000 0.533 24 L N 4.003 125.438 121.223 0.354 0.000 2.456 24 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 24 L C 1.787 178.741 176.870 0.141 0.000 1.189 24 L CA -0.655 54.292 54.840 0.178 0.000 0.846 24 L CB 0.239 42.329 42.059 0.051 0.000 1.111 24 L HN 0.534 nan 8.230 nan 0.000 0.475 25 L N 3.255 124.515 121.223 0.061 0.000 2.079 25 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 25 L C 2.019 178.945 176.870 0.093 0.000 1.081 25 L CA 1.740 56.644 54.840 0.107 0.000 0.752 25 L CB -0.479 41.603 42.059 0.038 0.000 0.896 25 L HN 0.678 nan 8.230 nan 0.000 0.433 26 I N -0.733 119.808 120.570 -0.048 0.000 2.208 26 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 26 I C 2.297 178.364 176.117 -0.083 0.000 1.097 26 I CA 1.837 63.065 61.300 -0.119 0.000 1.363 26 I CB -0.485 37.371 38.000 -0.240 0.000 1.051 26 I HN 0.455 nan 8.210 nan 0.000 0.413 27 H N -1.688 117.433 119.070 0.084 0.000 2.395 27 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 27 H C 1.880 177.268 175.328 0.099 0.000 1.070 27 H CA 1.564 57.661 56.048 0.082 0.000 1.356 27 H CB -0.229 29.590 29.762 0.094 0.000 1.401 27 H HN 0.397 nan 8.280 nan 0.000 0.524 28 F N 1.378 121.403 119.950 0.125 0.000 2.095 28 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 28 F C 1.967 177.794 175.800 0.045 0.000 1.104 28 F CA 1.332 59.377 58.000 0.075 0.000 1.232 28 F CB -0.474 38.559 39.000 0.055 0.000 0.987 28 F HN 0.042 nan 8.300 nan 0.000 0.475 29 I N 0.023 120.542 120.570 -0.085 0.000 2.179 29 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 29 I C 2.599 178.614 176.117 -0.169 0.000 1.088 29 I CA 1.466 62.651 61.300 -0.192 0.000 1.357 29 I CB -0.475 37.493 38.000 -0.054 0.000 1.051 29 I HN 0.082 nan 8.210 nan 0.000 0.409 30 R N 0.287 120.745 120.500 -0.069 0.000 2.062 30 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 30 R C 2.191 178.474 176.300 -0.028 0.000 1.128 30 R CA 1.004 57.086 56.100 -0.031 0.000 0.960 30 R CB -0.095 30.228 30.300 0.038 0.000 0.855 30 R HN 0.335 nan 8.270 nan 0.000 0.432 31 E N 0.448 120.647 120.200 -0.001 0.000 2.140 31 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 31 E C 1.932 178.499 176.600 -0.056 0.000 0.973 31 E CA 0.922 57.321 56.400 -0.002 0.000 0.829 31 E CB 0.213 29.942 29.700 0.048 0.000 0.781 31 E HN 0.435 nan 8.360 nan 0.000 0.466 32 Q N -0.048 119.669 119.800 -0.139 0.000 2.226 32 Q HA 0.055 4.395 4.340 -0.000 0.000 0.199 32 Q C 1.758 177.598 176.000 -0.267 0.000 0.945 32 Q CA 0.493 56.189 55.803 -0.179 0.000 0.861 32 Q CB 0.344 28.986 28.738 -0.160 0.000 0.953 32 Q HN 0.059 nan 8.270 nan 0.000 0.490 33 Q N 0.320 119.872 119.800 -0.414 0.000 2.360 33 Q HA 0.056 4.396 4.340 -0.000 0.000 0.202 33 Q C -0.161 175.733 176.000 -0.177 0.000 0.915 33 Q CA 0.143 55.755 55.803 -0.318 0.000 0.943 33 Q CB 0.362 28.850 28.738 -0.418 0.000 1.064 33 Q HN 0.289 nan 8.270 nan 0.000 0.511 34 N N 0.072 118.688 118.700 -0.140 0.000 2.714 34 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 34 N C -0.894 174.570 175.510 -0.078 0.000 1.117 34 N CA 0.536 53.535 53.050 -0.084 0.000 0.719 34 N CB -1.625 36.824 38.487 -0.064 0.000 1.081 34 N HN 0.275 nan 8.380 nan 0.000 0.557 35 L N 1.007 122.170 121.223 -0.099 0.000 2.397 35 L HA 0.200 4.540 4.340 -0.000 0.000 0.263 35 L C 1.356 178.174 176.870 -0.086 0.000 1.136 35 L CA -0.102 54.685 54.840 -0.089 0.000 1.019 35 L CB 0.164 42.164 42.059 -0.098 0.000 1.352 35 L HN 0.168 nan 8.230 nan 0.000 0.420 36 T N -3.381 111.136 114.554 -0.062 0.000 3.252 36 T HA 0.024 4.374 4.350 -0.000 0.000 0.250 36 T C 1.715 176.357 174.700 -0.096 0.000 1.123 36 T CA 0.334 62.410 62.100 -0.039 0.000 1.006 36 T CB 0.383 69.261 68.868 0.017 0.000 0.992 36 T HN 0.571 nan 8.240 nan 0.000 0.547 37 G N 1.799 110.494 108.800 -0.175 0.000 2.404 37 G HA2 0.247 4.207 3.960 -0.000 0.000 0.215 37 G HA3 0.247 4.207 3.960 -0.000 0.000 0.215 37 G C 0.843 175.355 174.900 -0.646 0.000 1.174 37 G CA 0.109 45.015 45.100 -0.324 0.000 0.780 37 G HN 0.843 nan 8.290 nan 0.000 0.537 38 A N 0.075 122.647 122.820 -0.413 0.000 2.531 38 A HA 0.487 4.807 4.320 -0.000 0.000 0.236 38 A C -0.298 177.038 177.584 -0.414 0.000 1.062 38 A CA 0.100 51.901 52.037 -0.394 0.000 0.760 38 A CB -0.103 18.774 19.000 -0.206 0.000 0.995 38 A HN 0.619 nan 8.150 nan 0.000 0.501 39 H N -0.174 118.739 119.070 -0.262 0.000 2.834 39 H HA 0.613 5.169 4.556 -0.000 0.000 0.369 39 H C -0.942 174.269 175.328 -0.196 0.000 1.174 39 H CA -0.865 54.974 56.048 -0.349 0.000 1.165 39 H CB 1.845 31.038 29.762 -0.947 0.000 1.820 39 H HN 0.556 nan 8.280 nan 0.000 0.558 40 I N 1.080 121.705 120.570 0.092 0.000 2.362 40 I HA 0.252 4.422 4.170 -0.000 0.000 0.289 40 I C 0.674 176.931 176.117 0.233 0.000 0.994 40 I CA 0.065 61.429 61.300 0.107 0.000 1.158 40 I CB 1.661 39.718 38.000 0.096 0.000 1.315 40 I HN 0.882 nan 8.210 nan 0.000 0.451 41 G N 4.828 113.740 108.800 0.187 0.000 3.274 41 G HA2 0.291 4.251 3.960 -0.000 0.000 0.250 41 G HA3 0.291 4.251 3.960 -0.000 0.000 0.250 41 G C 0.010 174.989 174.900 0.133 0.000 1.024 41 G CA 0.189 45.426 45.100 0.228 0.000 0.840 41 G HN 0.706 nan 8.290 nan 0.000 0.522 42 C N -0.924 118.438 119.300 0.104 0.000 3.295 42 C HA 0.696 5.156 4.460 -0.000 0.000 0.341 42 C C -0.836 174.199 174.990 0.075 0.000 1.418 42 C CA -0.218 58.853 59.018 0.090 0.000 1.240 42 C CB 1.697 29.503 27.740 0.111 0.000 1.562 42 C HN 0.162 nan 8.230 nan 0.000 0.457 43 D N -0.704 119.742 120.400 0.076 0.000 2.535 43 D HA 0.187 4.827 4.640 -0.000 0.000 0.229 43 D C 0.888 177.227 176.300 0.064 0.000 1.238 43 D CA 0.656 54.693 54.000 0.063 0.000 0.824 43 D CB -0.271 40.566 40.800 0.061 0.000 1.045 43 D HN 0.923 nan 8.370 nan 0.000 0.500 44 T N -4.336 110.275 114.554 0.095 0.000 3.144 44 T HA 0.267 4.617 4.350 -0.000 0.000 0.290 44 T C 0.514 175.187 174.700 -0.044 0.000 0.966 44 T CA 0.097 62.259 62.100 0.103 0.000 0.907 44 T CB -0.072 68.964 68.868 0.280 0.000 1.152 44 T HN -0.070 nan 8.240 nan 0.000 0.532 45 S N 0.490 116.158 115.700 -0.054 0.000 3.450 45 S HA -0.193 4.277 4.470 -0.000 0.000 0.288 45 S C 0.614 175.078 174.600 -0.227 0.000 1.256 45 S CA 1.187 59.297 58.200 -0.149 0.000 0.910 45 S CB -2.020 61.063 63.200 -0.195 0.000 1.090 45 S HN 0.868 nan 8.310 nan 0.000 0.630 46 H N -0.266 118.800 119.070 -0.006 0.000 2.451 46 H HA 0.129 4.685 4.556 -0.000 0.000 0.294 46 H C 2.440 177.772 175.328 0.007 0.000 1.028 46 H CA 1.310 57.356 56.048 -0.002 0.000 1.349 46 H CB -0.211 29.555 29.762 0.007 0.000 1.444 46 H HN 0.757 nan 8.280 nan 0.000 0.538 47 C N -0.169 119.214 119.300 0.139 0.000 2.446 47 C HA 0.304 4.764 4.460 -0.000 0.000 0.279 47 C C 2.342 177.373 174.990 0.069 0.000 1.366 47 C CA 0.517 59.599 59.018 0.108 0.000 1.763 47 C CB -0.721 27.087 27.740 0.113 0.000 1.929 47 C HN 0.724 nan 8.230 nan 0.000 0.509 48 G N 0.427 109.244 108.800 0.029 0.000 2.168 48 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.263 48 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.263 48 G C 1.218 176.113 174.900 -0.010 0.000 0.977 48 G CA 0.851 45.952 45.100 0.001 0.000 0.659 48 G HN 1.524 nan 8.290 nan 0.000 0.533 49 A N -0.253 122.568 122.820 0.002 0.000 2.121 49 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 49 A C 2.472 179.999 177.584 -0.094 0.000 1.154 49 A CA 2.297 54.312 52.037 -0.036 0.000 0.679 49 A CB -0.835 18.157 19.000 -0.012 0.000 0.795 49 A HN 1.794 nan 8.150 nan 0.000 0.458 50 C N -1.850 117.405 119.300 -0.074 0.000 2.625 50 C HA 0.335 4.795 4.460 -0.000 0.000 0.285 50 C C 0.838 175.772 174.990 -0.092 0.000 1.279 50 C CA -0.481 58.479 59.018 -0.097 0.000 1.698 50 C CB -2.207 25.481 27.740 -0.087 0.000 1.821 50 C HN 0.319 nan 8.230 nan 0.000 0.600 51 T N 2.855 117.359 114.554 -0.082 0.000 2.888 51 T HA 0.425 4.775 4.350 -0.000 0.000 0.301 51 T C 0.268 174.924 174.700 -0.073 0.000 1.001 51 T CA 0.645 62.704 62.100 -0.068 0.000 1.147 51 T CB 0.721 69.558 68.868 -0.052 0.000 0.931 51 T HN 0.840 nan 8.240 nan 0.000 0.541 52 V N 0.389 120.270 119.914 -0.055 0.000 3.102 52 V HA 0.698 4.818 4.120 -0.000 0.000 0.312 52 V C -0.889 175.193 176.094 -0.020 0.000 1.135 52 V CA -1.401 60.871 62.300 -0.047 0.000 1.022 52 V CB 2.381 34.178 31.823 -0.043 0.000 1.056 52 V HN 0.627 nan 8.190 nan 0.000 0.436 53 D N 1.393 121.791 120.400 -0.003 0.000 2.280 53 D HA 0.596 5.236 4.640 -0.000 0.000 0.243 53 D C -0.858 175.451 176.300 0.015 0.000 1.129 53 D CA 0.038 54.057 54.000 0.030 0.000 0.848 53 D CB 1.365 42.224 40.800 0.097 0.000 1.107 53 D HN 0.858 nan 8.370 nan 0.000 0.471 54 L N 3.557 124.786 121.223 0.009 0.000 2.404 54 L HA 0.327 4.667 4.340 -0.000 0.000 0.272 54 L C -0.843 176.029 176.870 0.003 0.000 0.980 54 L CA -0.609 54.233 54.840 0.004 0.000 0.836 54 L CB 1.315 43.372 42.059 -0.004 0.000 1.238 54 L HN 0.378 nan 8.230 nan 0.000 0.408 55 D N 4.574 124.977 120.400 0.005 0.000 2.686 55 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 55 D C 1.075 177.376 176.300 0.001 0.000 1.160 55 D CA 1.682 55.683 54.000 0.002 0.000 0.645 55 D CB -0.815 39.984 40.800 -0.002 0.000 1.039 55 D HN 1.162 nan 8.370 nan 0.000 0.423 56 G N -1.436 107.368 108.800 0.007 0.000 2.148 56 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 56 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 56 G C 0.314 175.210 174.900 -0.005 0.000 0.981 56 G CA 0.716 45.816 45.100 0.000 0.000 0.670 56 G HN 0.471 nan 8.290 nan 0.000 0.528 57 M N 0.231 119.830 119.600 -0.001 0.000 2.591 57 M HA 0.552 5.032 4.480 -0.000 0.000 0.306 57 M C -0.129 176.168 176.300 -0.005 0.000 1.190 57 M CA -0.687 54.608 55.300 -0.007 0.000 0.889 57 M CB 2.348 34.941 32.600 -0.012 0.000 1.728 57 M HN -0.015 nan 8.290 nan 0.000 0.458 58 S N 1.552 117.245 115.700 -0.011 0.000 2.465 58 S HA 0.575 5.045 4.470 -0.000 0.000 0.279 58 S C -0.588 173.995 174.600 -0.027 0.000 1.201 58 S CA -0.672 57.520 58.200 -0.013 0.000 1.053 58 S CB 0.618 63.808 63.200 -0.017 0.000 0.953 58 S HN 0.427 nan 8.310 nan 0.000 0.488 59 V N 4.471 124.367 119.914 -0.031 0.000 2.709 59 V HA 0.353 4.473 4.120 -0.000 0.000 0.308 59 V C -0.317 175.745 176.094 -0.054 0.000 1.062 59 V CA -1.004 61.270 62.300 -0.043 0.000 0.901 59 V CB 2.123 33.923 31.823 -0.039 0.000 1.003 59 V HN 0.713 nan 8.190 nan 0.000 0.425 60 K N 2.235 122.596 120.400 -0.067 0.000 2.262 60 K HA 0.163 4.483 4.320 -0.000 0.000 0.288 60 K C 1.219 177.766 176.600 -0.089 0.000 1.090 60 K CA 0.137 56.379 56.287 -0.076 0.000 0.918 60 K CB 0.736 33.186 32.500 -0.082 0.000 1.139 60 K HN 0.873 nan 8.250 nan 0.000 0.462 61 S N 0.520 116.170 115.700 -0.084 0.000 2.507 61 S HA -0.136 4.334 4.470 -0.000 0.000 0.235 61 S C 1.870 176.397 174.600 -0.122 0.000 0.988 61 S CA 0.768 58.915 58.200 -0.087 0.000 0.944 61 S CB -0.676 62.486 63.200 -0.063 0.000 0.762 61 S HN 0.813 nan 8.310 nan 0.000 0.526 62 C N 0.246 119.466 119.300 -0.133 0.000 2.576 62 C HA 0.330 4.790 4.460 -0.000 0.000 0.267 62 C C 1.385 176.268 174.990 -0.177 0.000 1.364 62 C CA -0.016 58.907 59.018 -0.159 0.000 1.723 62 C CB -1.754 25.912 27.740 -0.124 0.000 1.778 62 C HN 0.467 nan 8.230 nan 0.000 0.572 63 T N 1.088 115.532 114.554 -0.184 0.000 3.355 63 T HA 0.427 4.777 4.350 -0.000 0.000 0.276 63 T C -0.434 174.099 174.700 -0.278 0.000 1.003 63 T CA 0.183 62.149 62.100 -0.223 0.000 0.943 63 T CB -0.272 68.501 68.868 -0.159 0.000 1.158 63 T HN 0.689 nan 8.240 nan 0.000 0.513 64 M N 0.996 120.395 119.600 -0.335 0.000 2.465 64 M HA 0.554 5.034 4.480 -0.000 0.000 0.284 64 M C -1.884 174.204 176.300 -0.353 0.000 1.212 64 M CA -0.784 54.326 55.300 -0.316 0.000 0.910 64 M CB 1.713 34.229 32.600 -0.139 0.000 1.725 64 M HN -0.035 nan 8.290 nan 0.000 0.477 65 F N 1.616 121.555 119.950 -0.017 0.000 2.379 65 F HA 0.550 5.077 4.527 -0.000 0.000 0.332 65 F C 1.321 177.092 175.800 -0.048 0.000 1.096 65 F CA 0.240 58.229 58.000 -0.019 0.000 1.105 65 F CB 1.288 40.276 39.000 -0.021 0.000 1.189 65 F HN 0.802 nan 8.300 nan 0.000 0.515 66 A N 1.656 124.554 122.820 0.129 0.000 1.948 66 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 66 A C 2.129 179.644 177.584 -0.115 0.000 1.177 66 A CA 2.251 54.241 52.037 -0.077 0.000 0.636 66 A CB -1.293 17.537 19.000 -0.284 0.000 0.815 66 A HN 0.746 nan 8.150 nan 0.000 0.449 67 V N -2.518 117.371 119.914 -0.041 0.000 2.594 67 V HA -0.292 3.828 4.120 -0.000 0.000 0.253 67 V C 2.028 178.109 176.094 -0.022 0.000 1.069 67 V CA 2.148 64.411 62.300 -0.061 0.000 1.082 67 V CB -1.246 30.545 31.823 -0.054 0.000 0.680 67 V HN 0.623 nan 8.190 nan 0.000 0.469 68 Q N 0.886 120.709 119.800 0.038 0.000 2.291 68 Q HA 0.134 4.474 4.340 -0.000 0.000 0.205 68 Q C 2.130 178.126 176.000 -0.006 0.000 0.970 68 Q CA 1.395 57.217 55.803 0.032 0.000 0.876 68 Q CB -0.268 28.508 28.738 0.064 0.000 0.935 68 Q HN 0.774 nan 8.270 nan 0.000 0.455 69 A N 0.903 123.706 122.820 -0.028 0.000 2.307 69 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 69 A C 0.366 177.914 177.584 -0.059 0.000 1.228 69 A CA -0.374 51.641 52.037 -0.038 0.000 0.857 69 A CB -0.203 18.778 19.000 -0.033 0.000 0.897 69 A HN 0.167 nan 8.150 nan 0.000 0.495 70 N N 0.590 119.245 118.700 -0.075 0.000 2.412 70 N HA 0.276 5.016 4.740 -0.000 0.000 0.258 70 N C 1.263 176.741 175.510 -0.054 0.000 1.236 70 N CA 1.655 54.652 53.050 -0.088 0.000 0.882 70 N CB 0.246 38.680 38.487 -0.088 0.000 1.066 70 N HN 0.605 nan 8.380 nan 0.000 0.465 71 G N 1.130 109.901 108.800 -0.050 0.000 2.179 71 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.260 71 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.260 71 G C 0.323 175.213 174.900 -0.017 0.000 0.977 71 G CA 0.538 45.622 45.100 -0.027 0.000 0.641 71 G HN 0.967 nan 8.290 nan 0.000 0.533 72 A N -0.345 122.465 122.820 -0.017 0.000 2.296 72 A HA 0.798 5.118 4.320 -0.000 0.000 0.264 72 A C 0.732 178.317 177.584 0.001 0.000 1.097 72 A CA 0.924 52.957 52.037 -0.007 0.000 0.811 72 A CB 0.991 19.988 19.000 -0.006 0.000 1.072 72 A HN 1.609 nan 8.150 nan 0.000 0.495 73 S N -0.053 115.649 115.700 0.002 0.000 2.498 73 S HA 0.642 5.112 4.470 -0.000 0.000 0.317 73 S C -0.757 173.847 174.600 0.006 0.000 1.090 73 S CA -0.524 57.678 58.200 0.003 0.000 1.089 73 S CB -0.188 63.011 63.200 -0.002 0.000 0.997 73 S HN 0.461 nan 8.310 nan 0.000 0.470 74 I N 3.642 124.217 120.570 0.009 0.000 2.530 74 I HA 0.418 4.588 4.170 -0.000 0.000 0.297 74 I C -0.319 175.792 176.117 -0.009 0.000 1.011 74 I CA -0.620 60.685 61.300 0.008 0.000 1.107 74 I CB 2.604 40.619 38.000 0.025 0.000 1.285 74 I HN 0.472 nan 8.210 nan 0.000 0.436 75 T N 2.951 117.493 114.554 -0.020 0.000 2.812 75 T HA 0.486 4.836 4.350 -0.000 0.000 0.282 75 T C -0.056 174.603 174.700 -0.069 0.000 0.990 75 T CA -0.660 61.408 62.100 -0.053 0.000 0.960 75 T CB 1.590 70.412 68.868 -0.077 0.000 0.948 75 T HN 0.761 nan 8.240 nan 0.000 0.438 76 T N -0.111 114.395 114.554 -0.081 0.000 2.919 76 T HA 0.528 4.878 4.350 -0.000 0.000 0.282 76 T C 1.362 175.985 174.700 -0.128 0.000 1.020 76 T CA -0.833 61.208 62.100 -0.100 0.000 0.994 76 T CB 0.820 69.634 68.868 -0.090 0.000 1.180 76 T HN 0.209 nan 8.240 nan 0.000 0.566 77 I N 0.976 121.457 120.570 -0.148 0.000 2.335 77 I HA -0.091 4.079 4.170 -0.000 0.000 0.251 77 I C 2.081 178.121 176.117 -0.128 0.000 1.129 77 I CA 1.644 62.849 61.300 -0.160 0.000 1.402 77 I CB -0.793 37.094 38.000 -0.188 0.000 1.069 77 I HN 0.790 nan 8.210 nan 0.000 0.424 78 E N 0.008 120.145 120.200 -0.105 0.000 2.333 78 E HA -0.061 4.289 4.350 -0.000 0.000 0.198 78 E C 2.029 178.594 176.600 -0.059 0.000 1.007 78 E CA 1.030 57.387 56.400 -0.073 0.000 0.845 78 E CB -0.525 29.140 29.700 -0.057 0.000 0.766 78 E HN 0.582 nan 8.360 nan 0.000 0.507 79 G N -0.541 108.213 108.800 -0.076 0.000 3.141 79 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.218 79 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.218 79 G C 1.139 175.974 174.900 -0.108 0.000 1.170 79 G CA -0.163 44.892 45.100 -0.074 0.000 0.769 79 G HN 0.041 nan 8.290 nan 0.000 0.546 80 M N 1.079 120.603 119.600 -0.127 0.000 2.287 80 M HA 0.240 4.720 4.480 -0.000 0.000 0.266 80 M C 1.734 177.981 176.300 -0.088 0.000 1.079 80 M CA 0.042 55.253 55.300 -0.148 0.000 1.146 80 M CB -0.710 31.787 32.600 -0.171 0.000 1.374 80 M HN 0.197 nan 8.290 nan 0.000 0.435 81 A N 1.041 123.824 122.820 -0.061 0.000 2.425 81 A HA 0.507 4.827 4.320 -0.000 0.000 0.242 81 A C 0.526 178.096 177.584 -0.023 0.000 1.077 81 A CA 0.048 52.066 52.037 -0.032 0.000 0.781 81 A CB -0.032 18.954 19.000 -0.024 0.000 1.020 81 A HN 0.433 nan 8.150 nan 0.000 0.494 82 A N 2.559 125.374 122.820 -0.009 0.000 2.386 82 A HA 0.503 4.823 4.320 -0.000 0.000 0.246 82 A C -1.212 176.372 177.584 0.000 0.000 1.089 82 A CA -0.781 51.254 52.037 -0.004 0.000 0.790 82 A CB -0.559 18.444 19.000 0.005 0.000 1.042 82 A HN 0.618 nan 8.150 nan 0.000 0.497 83 P HA -0.155 nan 4.420 nan 0.000 0.216 83 P C 0.434 177.740 177.300 0.011 0.000 1.150 83 P CA 1.685 64.792 63.100 0.010 0.000 0.837 83 P CB -0.022 31.685 31.700 0.011 0.000 0.786 84 D N -1.993 118.412 120.400 0.009 0.000 2.336 84 D HA 0.078 4.718 4.640 -0.000 0.000 0.229 84 D C 1.426 177.731 176.300 0.008 0.000 1.061 84 D CA 0.645 54.651 54.000 0.009 0.000 0.875 84 D CB -0.945 39.861 40.800 0.009 0.000 0.904 84 D HN 0.250 nan 8.370 nan 0.000 0.525 85 G N -0.651 108.153 108.800 0.007 0.000 2.217 85 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 85 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 85 G C 0.521 175.425 174.900 0.006 0.000 0.990 85 G CA 0.238 45.340 45.100 0.005 0.000 0.627 85 G HN 0.470 nan 8.290 nan 0.000 0.522 86 T N 2.623 117.183 114.554 0.010 0.000 2.934 86 T HA 0.427 4.777 4.350 -0.000 0.000 0.306 86 T C 1.072 175.781 174.700 0.014 0.000 1.042 86 T CA 0.095 62.204 62.100 0.015 0.000 1.145 86 T CB 0.810 69.690 68.868 0.019 0.000 0.982 86 T HN 0.396 nan 8.240 nan 0.000 0.544 87 L N 3.029 124.265 121.223 0.021 0.000 2.439 87 L HA 0.232 4.572 4.340 -0.000 0.000 0.269 87 L C 1.351 178.241 176.870 0.032 0.000 1.179 87 L CA -0.694 54.158 54.840 0.020 0.000 0.828 87 L CB 0.291 42.367 42.059 0.028 0.000 1.106 87 L HN 0.762 nan 8.230 nan 0.000 0.467 88 S N 1.418 117.131 115.700 0.022 0.000 2.589 88 S HA 0.227 4.697 4.470 -0.000 0.000 0.265 88 S C 1.147 175.797 174.600 0.082 0.000 1.342 88 S CA -0.197 58.026 58.200 0.038 0.000 1.005 88 S CB 1.361 64.568 63.200 0.011 0.000 0.909 88 S HN 0.706 nan 8.310 nan 0.000 0.555 89 A N 1.286 124.171 122.820 0.108 0.000 1.940 89 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 89 A C 2.159 179.871 177.584 0.213 0.000 1.176 89 A CA 1.505 53.641 52.037 0.164 0.000 0.631 89 A CB -1.064 18.019 19.000 0.140 0.000 0.814 89 A HN 0.836 nan 8.150 nan 0.000 0.446 90 L N -1.137 120.193 121.223 0.180 0.000 2.056 90 L HA -0.245 4.095 4.340 -0.000 0.000 0.207 90 L C 2.932 179.930 176.870 0.212 0.000 1.078 90 L CA 1.627 56.605 54.840 0.229 0.000 0.749 90 L CB -0.508 41.644 42.059 0.154 0.000 0.901 90 L HN 0.482 nan 8.230 nan 0.000 0.433 91 Q N -0.500 119.346 119.800 0.077 0.000 2.084 91 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 91 Q C 2.113 178.171 176.000 0.098 0.000 0.978 91 Q CA 1.781 57.605 55.803 0.035 0.000 0.844 91 Q CB -0.114 28.616 28.738 -0.013 0.000 0.898 91 Q HN 0.471 nan 8.270 nan 0.000 0.426 92 E N 0.051 120.312 120.200 0.102 0.000 2.072 92 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 92 E C 2.025 178.606 176.600 -0.032 0.000 0.985 92 E CA 1.137 57.581 56.400 0.074 0.000 0.801 92 E CB -0.209 29.575 29.700 0.140 0.000 0.750 92 E HN 0.397 nan 8.360 nan 0.000 0.452 93 G N 0.111 108.929 108.800 0.031 0.000 2.418 93 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 93 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 93 G C 1.246 176.059 174.900 -0.145 0.000 1.158 93 G CA 0.622 45.593 45.100 -0.215 0.000 0.771 93 G HN 0.241 nan 8.290 nan 0.000 0.545 94 F N 0.657 120.550 119.950 -0.095 0.000 2.171 94 F HA 0.046 4.573 4.527 -0.000 0.000 0.300 94 F C 2.711 178.470 175.800 -0.068 0.000 1.090 94 F CA 1.439 59.401 58.000 -0.063 0.000 1.293 94 F CB -0.187 38.796 39.000 -0.028 0.000 1.013 94 F HN 0.067 nan 8.300 nan 0.000 0.486 95 R N -0.426 120.127 120.500 0.088 0.000 2.062 95 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 95 R C 2.187 178.458 176.300 -0.049 0.000 1.128 95 R CA 1.265 57.385 56.100 0.033 0.000 0.960 95 R CB -0.124 30.191 30.300 0.025 0.000 0.855 95 R HN 0.068 nan 8.270 nan 0.000 0.432 96 M N -0.025 119.467 119.600 -0.179 0.000 2.159 96 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 96 M C 1.663 177.850 176.300 -0.189 0.000 1.063 96 M CA 1.407 56.562 55.300 -0.243 0.000 1.110 96 M CB -0.368 31.909 32.600 -0.539 0.000 1.374 96 M HN 0.226 nan 8.290 nan 0.000 0.411 97 M N -1.530 117.941 119.600 -0.214 0.000 2.431 97 M HA 0.068 4.548 4.480 -0.000 0.000 0.237 97 M C -0.039 176.247 176.300 -0.024 0.000 1.130 97 M CA 0.176 55.400 55.300 -0.127 0.000 1.002 97 M CB -1.412 31.080 32.600 -0.180 0.000 1.524 97 M HN 0.375 nan 8.290 nan 0.000 0.482 98 H N 0.706 119.705 119.070 -0.118 0.000 2.748 98 H HA -0.132 4.424 4.556 -0.000 0.000 0.322 98 H C 0.879 176.149 175.328 -0.097 0.000 1.208 98 H CA 0.585 56.588 56.048 -0.076 0.000 1.151 98 H CB -1.684 28.044 29.762 -0.056 0.000 1.505 98 H HN 0.495 nan 8.280 nan 0.000 0.429 99 G N 0.814 109.498 108.800 -0.192 0.000 3.314 99 G HA2 0.436 4.396 3.960 -0.000 0.000 0.238 99 G HA3 0.436 4.396 3.960 -0.000 0.000 0.238 99 G C 0.365 175.207 174.900 -0.097 0.000 1.184 99 G CA 0.281 45.188 45.100 -0.321 0.000 0.806 99 G HN 0.673 nan 8.290 nan 0.000 0.536 100 L N -5.062 116.109 121.223 -0.086 0.000 2.518 100 L HA 0.702 5.042 4.340 -0.000 0.000 0.257 100 L C -0.245 176.601 176.870 -0.041 0.000 0.980 100 L CA -1.080 53.764 54.840 0.006 0.000 0.837 100 L CB 1.422 43.570 42.059 0.149 0.000 1.410 100 L HN -0.057 nan 8.230 nan 0.000 0.410 101 Q N 0.493 120.290 119.800 -0.006 0.000 2.125 101 Q HA 0.108 4.448 4.340 -0.000 0.000 0.164 101 Q C 1.724 177.758 176.000 0.056 0.000 0.559 101 Q CA 0.743 56.571 55.803 0.041 0.000 0.782 101 Q CB 0.382 29.121 28.738 0.001 0.000 1.078 101 Q HN 0.960 nan 8.270 nan 0.000 0.431 102 C N 0.191 119.515 119.300 0.041 0.000 2.456 102 C HA 0.372 4.832 4.460 -0.000 0.000 0.279 102 C C 1.722 176.769 174.990 0.094 0.000 1.427 102 C CA 0.435 59.483 59.018 0.051 0.000 1.778 102 C CB -1.130 26.624 27.740 0.024 0.000 1.842 102 C HN 0.867 nan 8.230 nan 0.000 0.531 103 G N -0.831 108.034 108.800 0.108 0.000 2.184 103 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.264 103 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.264 103 G C 0.412 175.431 174.900 0.198 0.000 0.975 103 G CA 0.669 45.847 45.100 0.130 0.000 0.642 103 G HN 0.622 nan 8.290 nan 0.000 0.536 104 Y N 0.753 121.084 120.300 0.051 0.000 2.242 104 Y HA -0.047 4.503 4.550 -0.000 0.000 0.291 104 Y C 3.023 179.046 175.900 0.206 0.000 1.137 104 Y CA 2.350 60.492 58.100 0.070 0.000 1.181 104 Y CB -0.329 38.088 38.460 -0.071 0.000 0.989 104 Y HN 0.797 nan 8.280 nan 0.000 0.527 105 C N -2.183 117.224 119.300 0.177 0.000 2.618 105 C HA 0.118 4.578 4.460 -0.000 0.000 0.264 105 C C 2.290 177.295 174.990 0.026 0.000 1.334 105 C CA 0.544 59.616 59.018 0.089 0.000 1.731 105 C CB -1.339 26.464 27.740 0.105 0.000 1.852 105 C HN 0.426 nan 8.230 nan 0.000 0.566 106 T N 2.968 117.536 114.554 0.024 0.000 2.684 106 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 106 T C -0.330 174.246 174.700 -0.206 0.000 1.036 106 T CA 2.419 64.472 62.100 -0.078 0.000 1.148 106 T CB -1.380 67.461 68.868 -0.044 0.000 0.863 106 T HN 0.431 nan 8.240 nan 0.000 0.436 107 P HA -0.042 nan 4.420 nan 0.000 0.215 107 P C 1.775 178.947 177.300 -0.214 0.000 1.153 107 P CA 1.239 64.186 63.100 -0.254 0.000 0.853 107 P CB -0.474 31.013 31.700 -0.355 0.000 0.788 108 G N -1.130 107.566 108.800 -0.174 0.000 2.408 108 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 108 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 108 G C 1.505 176.361 174.900 -0.074 0.000 1.150 108 G CA 0.829 45.861 45.100 -0.114 0.000 0.776 108 G HN 0.152 nan 8.290 nan 0.000 0.542 109 M N 0.520 120.080 119.600 -0.065 0.000 2.099 109 M HA 0.178 4.658 4.480 -0.000 0.000 0.262 109 M C 2.345 178.594 176.300 -0.085 0.000 1.067 109 M CA 1.155 56.456 55.300 0.002 0.000 1.124 109 M CB -0.398 32.266 32.600 0.106 0.000 1.353 109 M HN 0.215 nan 8.290 nan 0.000 0.410 110 I N -0.837 119.544 120.570 -0.316 0.000 2.252 110 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 110 I C 2.010 178.056 176.117 -0.118 0.000 1.102 110 I CA 0.811 61.907 61.300 -0.339 0.000 1.385 110 I CB -0.389 37.313 38.000 -0.498 0.000 1.064 110 I HN 0.289 nan 8.210 nan 0.000 0.414 111 M N 0.078 119.611 119.600 -0.111 0.000 2.159 111 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 111 M C 2.360 178.679 176.300 0.032 0.000 1.063 111 M CA 1.619 56.894 55.300 -0.042 0.000 1.110 111 M CB -1.351 31.204 32.600 -0.074 0.000 1.374 111 M HN 0.134 nan 8.290 nan 0.000 0.411 112 R N 0.439 120.945 120.500 0.011 0.000 2.075 112 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 112 R C 2.098 178.432 176.300 0.057 0.000 1.126 112 R CA 2.090 58.207 56.100 0.027 0.000 0.963 112 R CB -0.821 29.490 30.300 0.018 0.000 0.858 112 R HN 0.263 nan 8.270 nan 0.000 0.435 113 S N -0.187 115.562 115.700 0.082 0.000 2.399 113 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 113 S C 1.608 176.277 174.600 0.116 0.000 1.022 113 S CA 1.402 59.673 58.200 0.117 0.000 0.983 113 S CB -0.573 62.741 63.200 0.191 0.000 0.803 113 S HN 0.625 nan 8.310 nan 0.000 0.480 114 H N 1.720 120.798 119.070 0.013 0.000 2.352 114 H HA -0.034 4.522 4.556 -0.000 0.000 0.299 114 H C 2.258 177.592 175.328 0.009 0.000 1.097 114 H CA 2.062 58.114 56.048 0.007 0.000 1.311 114 H CB -0.091 29.660 29.762 -0.018 0.000 1.377 114 H HN 0.102 nan 8.280 nan 0.000 0.504 115 R N 0.182 120.637 120.500 -0.074 0.000 2.093 115 R HA -0.016 4.324 4.340 -0.000 0.000 0.224 115 R C 2.301 178.554 176.300 -0.079 0.000 1.101 115 R CA 1.163 57.185 56.100 -0.130 0.000 0.979 115 R CB -1.030 29.249 30.300 -0.034 0.000 0.877 115 R HN 0.455 nan 8.270 nan 0.000 0.441 116 L N 0.315 121.526 121.223 -0.021 0.000 2.012 116 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 116 L C 1.730 178.597 176.870 -0.005 0.000 1.073 116 L CA 1.837 56.678 54.840 0.003 0.000 0.748 116 L CB -0.468 41.612 42.059 0.035 0.000 0.891 116 L HN 0.281 nan 8.230 nan 0.000 0.431 117 L N -1.127 120.091 121.223 -0.010 0.000 2.465 117 L HA -0.113 4.227 4.340 -0.000 0.000 0.224 117 L C 2.385 179.228 176.870 -0.045 0.000 1.145 117 L CA 0.609 55.444 54.840 -0.008 0.000 0.834 117 L CB -0.382 41.689 42.059 0.020 0.000 0.944 117 L HN 0.471 nan 8.230 nan 0.000 0.451 118 Q N -0.339 119.405 119.800 -0.094 0.000 2.204 118 Q HA -0.111 4.229 4.340 -0.000 0.000 0.198 118 Q C 1.859 177.825 176.000 -0.056 0.000 0.946 118 Q CA 0.772 56.516 55.803 -0.099 0.000 0.859 118 Q CB 0.236 28.871 28.738 -0.172 0.000 0.946 118 Q HN 0.512 nan 8.270 nan 0.000 0.474 119 E N 0.732 120.907 120.200 -0.043 0.000 2.106 119 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 119 E C 0.466 177.063 176.600 -0.006 0.000 0.984 119 E CA 0.624 57.013 56.400 -0.018 0.000 0.806 119 E CB 0.198 29.896 29.700 -0.004 0.000 0.750 119 E HN 0.017 nan 8.360 nan 0.000 0.458 120 N N -0.705 117.994 118.700 -0.002 0.000 2.621 120 N HA 0.123 4.863 4.740 -0.000 0.000 0.271 120 N C -2.539 172.975 175.510 0.006 0.000 1.181 120 N CA -1.796 51.258 53.050 0.006 0.000 0.805 120 N CB 1.292 39.791 38.487 0.020 0.000 1.351 120 N HN -0.268 nan 8.380 nan 0.000 0.539 121 P HA 0.042 nan 4.420 nan 0.000 0.222 121 P C -0.444 176.862 177.300 0.009 0.000 1.147 121 P CA 0.973 64.075 63.100 0.002 0.000 0.790 121 P CB 0.414 32.112 31.700 -0.003 0.000 0.780 122 S N -0.027 115.678 115.700 0.009 0.000 2.112 122 S HA 0.273 4.743 4.470 -0.000 0.000 0.151 122 S C -2.529 172.079 174.600 0.014 0.000 1.723 122 S CA -0.911 57.295 58.200 0.010 0.000 1.263 122 S CB 0.608 63.811 63.200 0.004 0.000 1.194 122 S HN 0.104 nan 8.310 nan 0.000 0.419 123 P HA 0.282 nan 4.420 nan 0.000 0.282 123 P C 0.191 177.505 177.300 0.025 0.000 1.249 123 P CA -0.246 62.869 63.100 0.026 0.000 0.806 123 P CB 0.904 32.627 31.700 0.039 0.000 0.984 124 T N -1.700 112.867 114.554 0.020 0.000 2.754 124 T HA 0.087 4.437 4.350 -0.000 0.000 0.286 124 T C 1.264 175.979 174.700 0.025 0.000 0.997 124 T CA -0.339 61.771 62.100 0.017 0.000 0.982 124 T CB 0.773 69.646 68.868 0.008 0.000 1.027 124 T HN 0.545 nan 8.240 nan 0.000 0.529 125 E N 0.328 120.541 120.200 0.022 0.000 2.077 125 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 125 E C 2.295 178.915 176.600 0.032 0.000 0.989 125 E CA 1.106 57.522 56.400 0.027 0.000 0.800 125 E CB -0.620 29.093 29.700 0.021 0.000 0.746 125 E HN 0.777 nan 8.360 nan 0.000 0.452 126 A N 0.984 123.819 122.820 0.025 0.000 1.933 126 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 126 A C 1.918 179.540 177.584 0.063 0.000 1.175 126 A CA 1.662 53.717 52.037 0.030 0.000 0.628 126 A CB -0.480 18.520 19.000 -0.000 0.000 0.814 126 A HN 0.349 nan 8.150 nan 0.000 0.444 127 E N -0.421 119.811 120.200 0.053 0.000 2.106 127 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 127 E C 1.830 178.502 176.600 0.120 0.000 0.984 127 E CA 1.017 57.471 56.400 0.089 0.000 0.806 127 E CB -0.235 29.497 29.700 0.054 0.000 0.750 127 E HN 0.708 nan 8.360 nan 0.000 0.458 128 I N 0.718 121.336 120.570 0.080 0.000 2.202 128 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 128 I C 2.485 178.641 176.117 0.066 0.000 1.091 128 I CA 1.085 62.428 61.300 0.072 0.000 1.368 128 I CB -0.176 37.857 38.000 0.056 0.000 1.058 128 I HN 0.002 nan 8.210 nan 0.000 0.410 129 R N 0.003 120.538 120.500 0.058 0.000 2.091 129 R HA -0.210 4.130 4.340 -0.000 0.000 0.238 129 R C 2.341 178.657 176.300 0.027 0.000 1.136 129 R CA 1.836 57.944 56.100 0.014 0.000 0.959 129 R CB -0.521 29.780 30.300 0.002 0.000 0.856 129 R HN 0.254 nan 8.270 nan 0.000 0.437 130 F N 0.772 120.696 119.950 -0.044 0.000 2.186 130 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 130 F C 2.131 177.916 175.800 -0.026 0.000 1.090 130 F CA 1.588 59.565 58.000 -0.038 0.000 1.307 130 F CB -0.536 38.449 39.000 -0.026 0.000 1.019 130 F HN -0.000 nan 8.300 nan 0.000 0.489 131 G N 0.809 109.654 108.800 0.075 0.000 2.470 131 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.220 131 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.220 131 G C 1.346 176.205 174.900 -0.069 0.000 1.121 131 G CA 1.022 46.122 45.100 -0.001 0.000 0.766 131 G HN 0.617 nan 8.290 nan 0.000 0.553 132 I N -2.430 118.099 120.570 -0.067 0.000 3.877 132 I HA 0.460 4.630 4.170 -0.000 0.000 0.332 132 I C 1.787 177.842 176.117 -0.104 0.000 1.525 132 I CA 0.012 61.285 61.300 -0.045 0.000 1.146 132 I CB 0.408 38.432 38.000 0.041 0.000 1.137 132 I HN -0.081 nan 8.210 nan 0.000 0.424 133 G N 1.629 110.303 108.800 -0.209 0.000 2.479 133 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 133 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 133 G C 1.358 176.171 174.900 -0.146 0.000 1.115 133 G CA 0.797 45.759 45.100 -0.229 0.000 0.757 133 G HN 0.590 nan 8.290 nan 0.000 0.560 134 G N -0.501 108.226 108.800 -0.122 0.000 3.088 134 G HA2 0.187 4.147 3.960 -0.000 0.000 0.212 134 G HA3 0.187 4.147 3.960 -0.000 0.000 0.212 134 G C 0.084 174.979 174.900 -0.008 0.000 1.173 134 G CA -0.445 44.615 45.100 -0.066 0.000 0.779 134 G HN 0.387 nan 8.290 nan 0.000 0.540 135 N N 0.093 118.805 118.700 0.021 0.000 2.442 135 N HA 0.519 5.259 4.740 -0.000 0.000 0.274 135 N C -0.801 174.817 175.510 0.180 0.000 1.002 135 N CA -0.421 52.681 53.050 0.086 0.000 0.910 135 N CB 2.332 40.877 38.487 0.096 0.000 1.244 135 N HN -0.055 nan 8.380 nan 0.000 0.492 136 L N 1.044 122.377 121.223 0.182 0.000 2.325 136 L HA 0.614 4.954 4.340 -0.000 0.000 0.279 136 L C -0.310 176.672 176.870 0.188 0.000 1.054 136 L CA -0.873 54.117 54.840 0.249 0.000 0.804 136 L CB 1.303 43.464 42.059 0.170 0.000 1.200 136 L HN 0.521 nan 8.230 nan 0.000 0.436 137 C N 3.188 122.547 119.300 0.098 0.000 2.482 137 C HA 0.453 4.913 4.460 -0.000 0.000 0.317 137 C C 1.214 176.098 174.990 -0.177 0.000 1.197 137 C CA -0.595 58.349 59.018 -0.123 0.000 1.432 137 C CB 1.609 29.132 27.740 -0.361 0.000 2.062 137 C HN 0.877 nan 8.230 nan 0.000 0.471 138 R N 2.343 122.791 120.500 -0.087 0.000 2.223 138 R HA 0.096 4.436 4.340 -0.000 0.000 0.198 138 R C 1.473 177.712 176.300 -0.102 0.000 0.984 138 R CA 0.880 56.936 56.100 -0.074 0.000 1.018 138 R CB -0.372 29.908 30.300 -0.032 0.000 0.945 138 R HN 0.890 nan 8.270 nan 0.000 0.479 139 C N -0.540 118.688 119.300 -0.119 0.000 2.524 139 C HA 0.039 4.499 4.460 -0.000 0.000 0.284 139 C C 2.561 177.461 174.990 -0.149 0.000 1.346 139 C CA 1.043 59.996 59.018 -0.108 0.000 1.739 139 C CB -0.498 27.196 27.740 -0.077 0.000 2.119 139 C HN 0.534 nan 8.230 nan 0.000 0.501 140 T N -2.018 112.401 114.554 -0.226 0.000 3.067 140 T HA 0.279 4.629 4.350 -0.000 0.000 0.257 140 T C 1.646 176.212 174.700 -0.223 0.000 1.105 140 T CA 1.398 63.352 62.100 -0.244 0.000 1.104 140 T CB -0.294 68.411 68.868 -0.271 0.000 0.925 140 T HN 0.949 nan 8.240 nan 0.000 0.498 141 G N 0.751 109.377 108.800 -0.290 0.000 2.155 141 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.257 141 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.257 141 G C 0.601 175.492 174.900 -0.015 0.000 0.983 141 G CA 0.534 45.554 45.100 -0.133 0.000 0.676 141 G HN 0.649 nan 8.290 nan 0.000 0.528 142 Y N -2.668 117.613 120.300 -0.030 0.000 4.138 142 Y HA -0.413 4.137 4.550 -0.000 0.000 0.347 142 Y C 2.137 178.006 175.900 -0.051 0.000 1.116 142 Y CA 2.662 60.742 58.100 -0.033 0.000 2.132 142 Y CB -1.739 36.715 38.460 -0.009 0.000 0.967 142 Y HN 0.570 nan 8.280 nan 0.000 0.470 143 Q N 0.573 120.421 119.800 0.081 0.000 2.077 143 Q HA -0.236 4.104 4.340 -0.000 0.000 0.206 143 Q C 1.585 177.573 176.000 -0.020 0.000 0.989 143 Q CA 2.235 58.058 55.803 0.034 0.000 0.853 143 Q CB -0.165 28.585 28.738 0.021 0.000 0.907 143 Q HN 0.625 nan 8.270 nan 0.000 0.418 144 N N -0.187 118.469 118.700 -0.073 0.000 2.409 144 N HA -0.025 4.715 4.740 -0.000 0.000 0.179 144 N C 1.471 176.849 175.510 -0.219 0.000 1.032 144 N CA 0.739 53.712 53.050 -0.128 0.000 0.898 144 N CB 0.009 38.400 38.487 -0.160 0.000 0.971 144 N HN 0.355 nan 8.380 nan 0.000 0.441 145 I N -0.227 120.221 120.570 -0.204 0.000 2.353 145 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 145 I C 1.827 177.827 176.117 -0.197 0.000 1.119 145 I CA 0.549 61.658 61.300 -0.318 0.000 1.417 145 I CB -0.046 37.900 38.000 -0.090 0.000 1.078 145 I HN -0.091 nan 8.210 nan 0.000 0.421 146 V N 1.118 120.996 119.914 -0.060 0.000 2.295 146 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 146 V C 2.406 178.479 176.094 -0.035 0.000 1.049 146 V CA 1.878 64.169 62.300 -0.016 0.000 1.024 146 V CB -0.647 31.186 31.823 0.017 0.000 0.648 146 V HN 0.388 nan 8.190 nan 0.000 0.447 147 K N 0.117 120.484 120.400 -0.055 0.000 2.097 147 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 147 K C 2.289 178.867 176.600 -0.037 0.000 1.049 147 K CA 1.443 57.713 56.287 -0.029 0.000 0.933 147 K CB -0.413 32.068 32.500 -0.031 0.000 0.717 147 K HN 0.488 nan 8.250 nan 0.000 0.442 148 A N 1.375 124.084 122.820 -0.184 0.000 1.902 148 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 148 A C 2.107 179.676 177.584 -0.026 0.000 1.181 148 A CA 1.299 53.188 52.037 -0.247 0.000 0.623 148 A CB -0.542 17.961 19.000 -0.828 0.000 0.818 148 A HN 0.174 nan 8.150 nan 0.000 0.443 149 I N -0.660 119.896 120.570 -0.024 0.000 2.315 149 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 149 I C 2.760 178.942 176.117 0.108 0.000 1.117 149 I CA 1.388 62.749 61.300 0.101 0.000 1.404 149 I CB -0.406 37.651 38.000 0.096 0.000 1.071 149 I HN 0.429 nan 8.210 nan 0.000 0.419 150 Q N -0.318 119.531 119.800 0.082 0.000 2.124 150 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 150 Q C 2.167 178.232 176.000 0.108 0.000 0.977 150 Q CA 1.806 57.655 55.803 0.077 0.000 0.850 150 Q CB -0.303 28.470 28.738 0.057 0.000 0.901 150 Q HN 0.523 nan 8.270 nan 0.000 0.429 151 Y N 0.929 121.234 120.300 0.008 0.000 2.145 151 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 151 Y C 2.196 178.117 175.900 0.036 0.000 1.145 151 Y CA 1.449 59.559 58.100 0.017 0.000 1.148 151 Y CB -0.422 38.045 38.460 0.010 0.000 0.981 151 Y HN 0.075 nan 8.280 nan 0.000 0.507 152 A N 0.528 123.548 122.820 0.333 0.000 1.902 152 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 152 A C 2.430 180.071 177.584 0.095 0.000 1.181 152 A CA 1.905 54.085 52.037 0.238 0.000 0.623 152 A CB -1.518 17.632 19.000 0.251 0.000 0.818 152 A HN 0.621 nan 8.150 nan 0.000 0.443 153 A N -0.126 122.739 122.820 0.075 0.000 1.902 153 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 153 A C 2.490 180.070 177.584 -0.008 0.000 1.181 153 A CA 2.109 54.167 52.037 0.035 0.000 0.623 153 A CB -0.974 18.047 19.000 0.036 0.000 0.818 153 A HN 1.064 nan 8.150 nan 0.000 0.443 154 A N -0.590 122.203 122.820 -0.045 0.000 1.930 154 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 154 A C 2.106 179.622 177.584 -0.114 0.000 1.175 154 A CA 1.707 53.690 52.037 -0.090 0.000 0.627 154 A CB -0.295 18.622 19.000 -0.139 0.000 0.815 154 A HN 0.339 nan 8.150 nan 0.000 0.443 155 K N -0.129 120.183 120.400 -0.146 0.000 2.057 155 K HA 0.017 4.337 4.320 -0.000 0.000 0.206 155 K C 1.832 178.411 176.600 -0.036 0.000 1.050 155 K CA 1.209 57.429 56.287 -0.111 0.000 0.935 155 K CB -0.576 31.872 32.500 -0.087 0.000 0.715 155 K HN 0.598 nan 8.250 nan 0.000 0.439 156 I N 1.850 122.417 120.570 -0.007 0.000 2.226 156 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 156 I C 1.318 177.434 176.117 -0.003 0.000 1.100 156 I CA 1.026 62.333 61.300 0.010 0.000 1.374 156 I CB -0.325 37.692 38.000 0.028 0.000 1.057 156 I HN 0.107 nan 8.210 nan 0.000 0.413 157 N N 0.949 119.641 118.700 -0.012 0.000 2.573 157 N HA -0.066 4.674 4.740 -0.000 0.000 0.187 157 N C 1.585 177.084 175.510 -0.018 0.000 1.107 157 N CA 1.062 54.104 53.050 -0.014 0.000 0.918 157 N CB -0.238 38.239 38.487 -0.016 0.000 0.966 157 N HN 0.414 nan 8.380 nan 0.000 0.448 158 G N -0.775 108.010 108.800 -0.024 0.000 2.921 158 G HA2 0.030 3.990 3.960 -0.000 0.000 0.213 158 G HA3 0.030 3.990 3.960 -0.000 0.000 0.213 158 G C 1.492 176.383 174.900 -0.014 0.000 1.143 158 G CA -0.108 44.977 45.100 -0.024 0.000 0.764 158 G HN 0.112 nan 8.290 nan 0.000 0.542 159 V N 1.631 121.540 119.914 -0.008 0.000 2.295 159 V HA -0.032 4.088 4.120 -0.000 0.000 0.246 159 V C 0.332 176.426 176.094 -0.001 0.000 1.049 159 V CA 0.839 63.138 62.300 -0.001 0.000 1.024 159 V CB -1.504 30.322 31.823 0.006 0.000 0.648 159 V HN 0.291 nan 8.190 nan 0.000 0.447 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 160 P CB 0.000 31.699 31.700 -0.002 0.000 0.726