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 3ev2_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 0.000 176.613 176.600 0.022 0.000 0.988 1 K CA 0.000 56.298 56.287 0.018 0.000 0.838 1 K CB 0.000 32.511 32.500 0.018 0.000 1.064 2 E N 2.618 122.832 120.200 0.023 0.000 2.417 2 E HA 0.017 4.367 4.350 0.001 0.000 0.261 2 E C -0.143 176.479 176.600 0.036 0.000 1.000 2 E CA 0.095 56.513 56.400 0.029 0.000 0.919 2 E CB 0.614 30.331 29.700 0.028 0.000 0.955 2 E HN 0.557 nan 8.360 nan 0.000 0.455 3 T N 1.558 116.136 114.554 0.040 0.000 2.856 3 T HA 0.206 4.556 4.350 0.001 0.000 0.306 3 T C 1.209 175.947 174.700 0.063 0.000 1.062 3 T CA -0.128 61.999 62.100 0.045 0.000 1.083 3 T CB 1.464 70.357 68.868 0.042 0.000 0.984 3 T HN 0.522 nan 8.240 nan 0.000 0.542 4 A N 1.789 124.649 122.820 0.066 0.000 1.933 4 A HA 0.207 4.528 4.320 0.001 0.000 0.218 4 A C 2.675 180.336 177.584 0.128 0.000 1.175 4 A CA 1.664 53.757 52.037 0.094 0.000 0.628 4 A CB -1.492 17.552 19.000 0.075 0.000 0.814 4 A HN 1.260 nan 8.150 nan 0.000 0.444 5 A N -0.049 122.825 122.820 0.089 0.000 1.902 5 A HA 0.136 4.456 4.320 0.001 0.000 0.217 5 A C 2.502 180.183 177.584 0.162 0.000 1.181 5 A CA 2.150 54.245 52.037 0.097 0.000 0.623 5 A CB -1.000 18.025 19.000 0.042 0.000 0.818 5 A HN 1.047 nan 8.150 nan 0.000 0.443 6 A N -0.430 122.459 122.820 0.115 0.000 1.930 6 A HA -0.133 4.187 4.320 0.001 0.000 0.217 6 A C 2.125 179.773 177.584 0.107 0.000 1.175 6 A CA 1.921 54.019 52.037 0.101 0.000 0.627 6 A CB -0.431 18.607 19.000 0.064 0.000 0.815 6 A HN 0.554 nan 8.150 nan 0.000 0.443 7 K N -1.395 119.073 120.400 0.114 0.000 2.057 7 K HA -0.171 4.150 4.320 0.001 0.000 0.207 7 K C 1.786 178.453 176.600 0.111 0.000 1.049 7 K CA 1.658 57.998 56.287 0.090 0.000 0.931 7 K CB -0.343 32.217 32.500 0.100 0.000 0.714 7 K HN 0.412 nan 8.250 nan 0.000 0.440 8 F N 2.206 122.208 119.950 0.086 0.000 2.069 8 F HA -0.206 4.322 4.527 0.001 0.000 0.298 8 F C 1.873 177.747 175.800 0.123 0.000 1.113 8 F CA 1.885 59.986 58.000 0.169 0.000 1.214 8 F CB -0.066 39.024 39.000 0.150 0.000 0.978 8 F HN 0.133 nan 8.300 nan 0.000 0.474 9 E N -0.155 120.179 120.200 0.224 0.000 2.077 9 E HA -0.273 4.078 4.350 0.001 0.000 0.193 9 E C 2.319 178.904 176.600 -0.026 0.000 0.989 9 E CA 1.254 57.716 56.400 0.103 0.000 0.800 9 E CB -0.307 29.484 29.700 0.153 0.000 0.746 9 E HN 0.418 nan 8.360 nan 0.000 0.452 10 R N 1.053 121.535 120.500 -0.029 0.000 2.073 10 R HA -0.172 4.168 4.340 0.001 0.000 0.234 10 R C 2.167 178.392 176.300 -0.125 0.000 1.134 10 R CA 1.651 57.719 56.100 -0.053 0.000 0.952 10 R CB 0.052 30.331 30.300 -0.037 0.000 0.850 10 R HN 0.179 nan 8.270 nan 0.000 0.433 11 Q N -1.475 118.136 119.800 -0.315 0.000 2.245 11 Q HA -0.079 4.262 4.340 0.001 0.000 0.201 11 Q C 1.083 176.476 176.000 -1.012 0.000 0.955 11 Q CA 0.924 56.333 55.803 -0.657 0.000 0.870 11 Q CB 0.387 28.566 28.738 -0.932 0.000 0.945 11 Q HN 0.625 nan 8.270 nan 0.000 0.461 12 H N -2.019 116.750 119.070 -0.501 0.000 3.241 12 H HA 0.240 4.797 4.556 0.001 0.000 0.260 12 H C 0.174 175.331 175.328 -0.285 0.000 1.084 12 H CA -0.061 55.611 56.048 -0.627 0.000 1.203 12 H CB 0.846 29.994 29.762 -1.023 0.000 1.524 12 H HN 0.101 nan 8.280 nan 0.000 0.521 13 M N 1.779 121.334 119.600 -0.075 0.000 2.144 13 M HA 0.203 4.683 4.480 0.001 0.000 0.356 13 M C -0.531 175.813 176.300 0.073 0.000 1.217 13 M CA -0.050 55.269 55.300 0.030 0.000 1.087 13 M CB 1.171 33.812 32.600 0.068 0.000 1.609 13 M HN 0.014 nan 8.290 nan 0.000 0.467 14 D N 1.063 121.502 120.400 0.064 0.000 2.668 14 D HA 0.290 4.930 4.640 0.001 0.000 0.247 14 D C 0.197 176.583 176.300 0.145 0.000 1.268 14 D CA 0.004 54.050 54.000 0.076 0.000 0.842 14 D CB 0.780 41.613 40.800 0.055 0.000 1.399 14 D HN 0.425 nan 8.370 nan 0.000 0.530 15 S N -0.275 115.488 115.700 0.105 0.000 2.428 15 S HA -0.148 4.322 4.470 0.001 0.000 0.230 15 S C 2.157 176.815 174.600 0.097 0.000 1.014 15 S CA 1.028 59.293 58.200 0.109 0.000 0.957 15 S CB -0.069 63.177 63.200 0.078 0.000 0.784 15 S HN 0.631 nan 8.310 nan 0.000 0.499 16 S N 2.210 117.956 115.700 0.075 0.000 2.393 16 S HA -0.215 4.255 4.470 0.001 0.000 0.235 16 S C 1.278 175.896 174.600 0.030 0.000 1.061 16 S CA 1.673 59.900 58.200 0.045 0.000 1.129 16 S CB -1.637 61.583 63.200 0.033 0.000 1.011 16 S HN 0.672 nan 8.310 nan 0.000 0.436 17 T N -1.916 112.655 114.554 0.030 0.000 2.912 17 T HA 0.606 4.957 4.350 0.001 0.000 0.280 17 T C 0.846 175.482 174.700 -0.106 0.000 0.989 17 T CA -0.160 61.902 62.100 -0.064 0.000 0.995 17 T CB 1.571 70.350 68.868 -0.147 0.000 1.077 17 T HN 0.190 nan 8.240 nan 0.000 0.531 18 S N -0.237 115.365 115.700 -0.163 0.000 2.478 18 S HA 0.510 4.981 4.470 0.001 0.000 0.222 18 S C 0.561 174.984 174.600 -0.295 0.000 1.008 18 S CA 0.382 58.496 58.200 -0.143 0.000 0.928 18 S CB -0.780 62.362 63.200 -0.097 0.000 0.781 18 S HN 1.210 nan 8.310 nan 0.000 0.518 19 A N -0.059 122.430 122.820 -0.551 0.000 2.438 19 A HA 0.714 5.034 4.320 0.001 0.000 0.301 19 A C -0.935 176.140 177.584 -0.847 0.000 1.101 19 A CA -0.303 51.276 52.037 -0.764 0.000 0.621 19 A CB -0.133 18.666 19.000 -0.335 0.000 1.350 19 A HN 0.768 nan 8.150 nan 0.000 0.496 20 A N 0.605 122.981 122.820 -0.740 0.000 2.505 20 A HA 0.469 4.789 4.320 0.001 0.000 0.271 20 A C 1.380 178.698 177.584 -0.443 0.000 1.112 20 A CA 0.818 52.334 52.037 -0.868 0.000 0.781 20 A CB -0.227 18.428 19.000 -0.575 0.000 1.059 20 A HN 1.864 nan 8.150 nan 0.000 0.508 21 S N 2.070 117.570 115.700 -0.334 0.000 2.353 21 S HA -0.079 4.391 4.470 0.001 0.000 0.222 21 S C 1.218 175.790 174.600 -0.046 0.000 1.035 21 S CA 1.809 59.942 58.200 -0.112 0.000 1.025 21 S CB -0.325 62.872 63.200 -0.005 0.000 0.902 21 S HN 1.569 nan 8.310 nan 0.000 0.440 22 S N -0.846 114.867 115.700 0.021 0.000 2.840 22 S HA 0.491 4.961 4.470 0.001 0.000 0.307 22 S C 0.692 175.337 174.600 0.074 0.000 1.180 22 S CA 0.101 58.323 58.200 0.037 0.000 0.846 22 S CB 1.046 64.273 63.200 0.044 0.000 1.233 22 S HN 0.392 nan 8.310 nan 0.000 0.548 23 S N -0.049 115.689 115.700 0.062 0.000 2.561 23 S HA 0.034 4.505 4.470 0.001 0.000 0.225 23 S C 0.989 175.648 174.600 0.098 0.000 0.977 23 S CA 0.999 59.244 58.200 0.076 0.000 0.926 23 S CB -0.777 62.454 63.200 0.052 0.000 0.769 23 S HN 0.697 nan 8.310 nan 0.000 0.533 24 N N 0.215 118.971 118.700 0.093 0.000 2.280 24 N HA 0.103 4.843 4.740 0.001 0.000 0.192 24 N C 0.926 176.482 175.510 0.076 0.000 1.109 24 N CA -0.261 52.835 53.050 0.076 0.000 0.855 24 N CB -0.489 38.025 38.487 0.044 0.000 0.974 24 N HN 0.480 nan 8.380 nan 0.000 0.482 25 Y N 0.534 120.828 120.300 -0.011 0.000 2.040 25 Y HA -0.365 4.186 4.550 0.001 0.000 0.275 25 Y C 2.162 178.028 175.900 -0.057 0.000 1.171 25 Y CA 2.038 60.111 58.100 -0.044 0.000 1.123 25 Y CB -0.687 37.749 38.460 -0.040 0.000 0.963 25 Y HN 0.162 nan 8.280 nan 0.000 0.493 26 c N 0.879 119.493 118.600 0.024 0.000 2.425 26 c HA -0.186 4.384 4.570 0.001 0.000 0.277 26 c C 2.529 176.532 174.090 -0.145 0.000 1.280 26 c CA 1.248 57.529 56.329 -0.079 0.000 1.744 26 c CB -1.418 41.149 42.510 0.095 0.000 1.989 26 c HN 0.645 nan 8.230 nan 0.000 0.491 27 N N 1.036 119.746 118.700 0.016 0.000 2.149 27 N HA -0.149 4.591 4.740 0.001 0.000 0.188 27 N C 1.942 177.434 175.510 -0.030 0.000 1.019 27 N CA 1.534 54.637 53.050 0.088 0.000 0.857 27 N CB -0.529 38.021 38.487 0.106 0.000 0.997 27 N HN 0.760 nan 8.380 nan 0.000 0.426 28 Q N -0.669 119.056 119.800 -0.126 0.000 2.163 28 Q HA 0.091 4.432 4.340 0.001 0.000 0.198 28 Q C 1.682 177.527 176.000 -0.258 0.000 0.954 28 Q CA 0.630 56.337 55.803 -0.162 0.000 0.851 28 Q CB -0.157 28.488 28.738 -0.155 0.000 0.928 28 Q HN 0.166 nan 8.270 nan 0.000 0.459 29 M N 0.639 119.967 119.600 -0.453 0.000 2.086 29 M HA -0.039 4.441 4.480 0.001 0.000 0.261 29 M C 2.180 178.304 176.300 -0.294 0.000 1.067 29 M CA 1.313 56.261 55.300 -0.586 0.000 1.116 29 M CB -0.729 31.151 32.600 -1.201 0.000 1.348 29 M HN 0.292 nan 8.290 nan 0.000 0.407 30 M N -0.253 119.213 119.600 -0.223 0.000 2.279 30 M HA -0.181 4.299 4.480 0.001 0.000 0.264 30 M C 2.028 178.285 176.300 -0.072 0.000 1.062 30 M CA 1.413 56.617 55.300 -0.160 0.000 1.099 30 M CB -1.251 31.056 32.600 -0.487 0.000 1.394 30 M HN 0.306 nan 8.290 nan 0.000 0.426 31 K N 0.299 120.659 120.400 -0.065 0.000 2.044 31 K HA -0.089 4.231 4.320 0.001 0.000 0.204 31 K C 2.173 178.745 176.600 -0.045 0.000 1.049 31 K CA 1.591 57.865 56.287 -0.021 0.000 0.945 31 K CB 0.050 32.541 32.500 -0.014 0.000 0.724 31 K HN 0.308 nan 8.250 nan 0.000 0.440 32 S N 0.417 116.063 115.700 -0.091 0.000 2.402 32 S HA -0.041 4.429 4.470 0.001 0.000 0.229 32 S C 1.575 176.131 174.600 -0.073 0.000 1.021 32 S CA 0.447 58.592 58.200 -0.091 0.000 0.974 32 S CB -0.130 62.990 63.200 -0.134 0.000 0.800 32 S HN 0.226 nan 8.310 nan 0.000 0.484 33 R N 1.684 122.143 120.500 -0.069 0.000 2.335 33 R HA 0.262 4.603 4.340 0.001 0.000 0.223 33 R C -0.168 176.114 176.300 -0.030 0.000 0.940 33 R CA 0.019 56.096 56.100 -0.038 0.000 1.086 33 R CB -1.333 28.975 30.300 0.013 0.000 1.073 33 R HN 0.447 nan 8.270 nan 0.000 0.504 34 N N 0.514 119.201 118.700 -0.022 0.000 2.740 34 N HA -0.175 4.566 4.740 0.001 0.000 0.248 34 N C 0.214 175.722 175.510 -0.002 0.000 1.062 34 N CA 0.573 53.620 53.050 -0.005 0.000 0.704 34 N CB -1.517 36.967 38.487 -0.005 0.000 0.968 34 N HN 0.310 nan 8.380 nan 0.000 0.547 35 L N -0.994 120.227 121.223 -0.003 0.000 2.640 35 L HA 0.126 4.466 4.340 0.001 0.000 0.230 35 L C 1.551 178.457 176.870 0.059 0.000 1.123 35 L CA 1.127 55.964 54.840 -0.004 0.000 0.900 35 L CB 0.182 42.206 42.059 -0.058 0.000 1.146 35 L HN 0.326 nan 8.230 nan 0.000 0.484 36 T N -5.038 109.574 114.554 0.097 0.000 3.200 36 T HA 0.094 4.444 4.350 0.001 0.000 0.284 36 T C 1.263 176.093 174.700 0.217 0.000 1.009 36 T CA -0.392 61.817 62.100 0.182 0.000 0.907 36 T CB 0.487 69.490 68.868 0.225 0.000 1.120 36 T HN 0.056 nan 8.240 nan 0.000 0.534 37 K N 1.830 122.311 120.400 0.134 0.000 1.965 37 K HA -0.133 4.188 4.320 0.001 0.000 0.214 37 K C 1.297 178.017 176.600 0.200 0.000 1.046 37 K CA 2.135 58.506 56.287 0.140 0.000 0.944 37 K CB -0.103 32.438 32.500 0.069 0.000 0.726 37 K HN 0.271 nan 8.250 nan 0.000 0.441 38 D N -0.494 119.938 120.400 0.054 0.000 2.338 38 D HA 0.055 4.696 4.640 0.001 0.000 0.208 38 D C 0.335 176.350 176.300 -0.475 0.000 0.997 38 D CA 0.547 54.505 54.000 -0.069 0.000 0.880 38 D CB 0.653 41.419 40.800 -0.058 0.000 0.980 38 D HN 0.145 nan 8.370 nan 0.000 0.509 39 R N -0.727 119.552 120.500 -0.368 0.000 2.710 39 R HA 0.374 4.714 4.340 0.001 0.000 0.270 39 R C -1.276 174.945 176.300 -0.131 0.000 1.021 39 R CA -0.684 55.132 56.100 -0.473 0.000 0.889 39 R CB 1.936 32.075 30.300 -0.269 0.000 1.243 39 R HN -0.085 nan 8.270 nan 0.000 0.464 40 c N 2.213 120.785 118.600 -0.048 0.000 2.416 40 c HA 0.157 4.727 4.570 0.001 0.000 0.355 40 c C 0.648 174.801 174.090 0.105 0.000 1.211 40 c CA -0.455 55.941 56.329 0.111 0.000 1.699 40 c CB -0.815 41.727 42.510 0.053 0.000 2.310 40 c HN 0.602 nan 8.230 nan 0.000 0.539 41 K N 5.180 125.677 120.400 0.163 0.000 2.419 41 K HA 0.052 4.373 4.320 0.001 0.000 0.282 41 K C -1.552 175.174 176.600 0.210 0.000 1.056 41 K CA -0.663 55.694 56.287 0.116 0.000 1.035 41 K CB 0.649 33.180 32.500 0.051 0.000 0.921 41 K HN 0.352 nan 8.250 nan 0.000 0.472 42 P HA -0.195 nan 4.420 nan 0.000 0.213 42 P C -0.518 176.885 177.300 0.171 0.000 1.170 42 P CA 0.860 64.031 63.100 0.118 0.000 0.902 42 P CB 0.234 31.968 31.700 0.056 0.000 0.789 43 V N -1.413 118.562 119.914 0.102 0.000 2.823 43 V HA 0.588 4.709 4.120 0.001 0.000 0.312 43 V C -0.445 175.631 176.094 -0.030 0.000 1.072 43 V CA -0.577 61.760 62.300 0.062 0.000 0.937 43 V CB 1.850 33.701 31.823 0.047 0.000 1.013 43 V HN 0.000 nan 8.190 nan 0.000 0.430 44 N N 0.518 119.148 118.700 -0.117 0.000 2.710 44 N HA 0.634 5.374 4.740 0.001 0.000 0.257 44 N C -1.452 173.812 175.510 -0.409 0.000 1.327 44 N CA -0.298 52.570 53.050 -0.304 0.000 0.861 44 N CB 2.562 40.764 38.487 -0.475 0.000 1.532 44 N HN 0.693 nan 8.380 nan 0.000 0.499 45 T N 1.577 115.766 114.554 -0.607 0.000 2.861 45 T HA 0.557 4.907 4.350 0.001 0.000 0.287 45 T C -1.304 172.907 174.700 -0.816 0.000 1.003 45 T CA -0.244 61.461 62.100 -0.660 0.000 0.977 45 T CB 0.354 68.675 68.868 -0.911 0.000 0.996 45 T HN 0.249 nan 8.240 nan 0.000 0.448 46 F N 1.669 121.448 119.950 -0.286 0.000 2.469 46 F HA 0.616 5.143 4.527 0.001 0.000 0.332 46 F C 0.059 175.575 175.800 -0.474 0.000 1.103 46 F CA -1.007 56.806 58.000 -0.312 0.000 0.979 46 F CB 1.487 40.402 39.000 -0.141 0.000 1.137 46 F HN 0.190 nan 8.300 nan 0.000 0.463 47 V N 3.572 123.341 119.914 -0.241 0.000 2.483 47 V HA 0.245 4.366 4.120 0.001 0.000 0.295 47 V C 0.358 176.259 176.094 -0.322 0.000 1.035 47 V CA -0.617 61.543 62.300 -0.234 0.000 0.896 47 V CB 1.399 33.220 31.823 -0.003 0.000 0.986 47 V HN 0.764 nan 8.190 nan 0.000 0.447 48 H N 0.959 120.072 119.070 0.073 0.000 2.652 48 H HA 0.280 4.837 4.556 0.001 0.000 0.274 48 H C 0.513 175.867 175.328 0.043 0.000 1.021 48 H CA -0.205 55.870 56.048 0.046 0.000 1.187 48 H CB 0.748 30.512 29.762 0.002 0.000 1.505 48 H HN 0.601 nan 8.280 nan 0.000 0.530 49 E N 1.622 121.896 120.200 0.123 0.000 2.376 49 E HA 0.079 4.430 4.350 0.001 0.000 0.254 49 E C 0.710 177.363 176.600 0.087 0.000 1.213 49 E CA -0.202 56.256 56.400 0.097 0.000 0.945 49 E CB 0.868 30.619 29.700 0.084 0.000 1.057 49 E HN 0.217 nan 8.360 nan 0.000 0.479 50 S N 0.139 115.882 115.700 0.072 0.000 2.579 50 S HA -0.020 4.451 4.470 0.001 0.000 0.275 50 S C 1.156 175.799 174.600 0.071 0.000 1.345 50 S CA -0.626 57.613 58.200 0.064 0.000 1.031 50 S CB 0.574 63.804 63.200 0.049 0.000 0.892 50 S HN 0.485 nan 8.310 nan 0.000 0.529 51 L N 2.433 123.698 121.223 0.070 0.000 2.042 51 L HA -0.007 4.334 4.340 0.001 0.000 0.210 51 L C 2.617 179.520 176.870 0.055 0.000 1.076 51 L CA 2.416 57.303 54.840 0.079 0.000 0.749 51 L CB -1.634 40.468 42.059 0.072 0.000 0.893 51 L HN 0.964 nan 8.230 nan 0.000 0.432 52 A N -0.864 121.980 122.820 0.041 0.000 1.908 52 A HA -0.251 4.070 4.320 0.001 0.000 0.218 52 A C 2.022 179.619 177.584 0.022 0.000 1.181 52 A CA 2.039 54.092 52.037 0.026 0.000 0.627 52 A CB -0.880 18.134 19.000 0.025 0.000 0.818 52 A HN 0.526 nan 8.150 nan 0.000 0.445 53 D N -0.531 119.890 120.400 0.035 0.000 2.144 53 D HA -0.078 4.563 4.640 0.001 0.000 0.200 53 D C 2.055 178.373 176.300 0.029 0.000 0.978 53 D CA 1.328 55.349 54.000 0.034 0.000 0.833 53 D CB -0.317 40.512 40.800 0.048 0.000 0.961 53 D HN 0.222 nan 8.370 nan 0.000 0.470 54 V N 0.779 120.722 119.914 0.049 0.000 2.358 54 V HA -0.221 3.899 4.120 0.001 0.000 0.246 54 V C 2.384 178.464 176.094 -0.023 0.000 1.047 54 V CA 1.468 63.802 62.300 0.056 0.000 1.035 54 V CB -0.510 31.404 31.823 0.152 0.000 0.658 54 V HN 0.206 nan 8.190 nan 0.000 0.452 55 Q N 0.043 119.823 119.800 -0.033 0.000 2.170 55 Q HA -0.146 4.195 4.340 0.001 0.000 0.203 55 Q C 2.342 178.272 176.000 -0.117 0.000 0.976 55 Q CA 1.591 57.337 55.803 -0.096 0.000 0.858 55 Q CB -0.405 28.299 28.738 -0.057 0.000 0.907 55 Q HN 0.670 nan 8.270 nan 0.000 0.433 56 A N 0.434 123.210 122.820 -0.073 0.000 2.125 56 A HA -0.094 4.226 4.320 0.001 0.000 0.219 56 A C 2.224 179.729 177.584 -0.131 0.000 1.156 56 A CA 0.810 52.800 52.037 -0.077 0.000 0.671 56 A CB -0.406 18.576 19.000 -0.029 0.000 0.794 56 A HN 0.203 nan 8.150 nan 0.000 0.459 57 V N -0.905 118.924 119.914 -0.142 0.000 2.594 57 V HA -0.309 3.812 4.120 0.001 0.000 0.253 57 V C 2.308 178.237 176.094 -0.274 0.000 1.069 57 V CA 1.859 64.055 62.300 -0.173 0.000 1.082 57 V CB -1.084 30.671 31.823 -0.113 0.000 0.680 57 V HN 0.717 nan 8.190 nan 0.000 0.469 58 c N -0.281 118.082 118.600 -0.395 0.000 2.466 58 c HA -0.018 4.553 4.570 0.001 0.000 0.283 58 c C 2.359 176.009 174.090 -0.733 0.000 1.472 58 c CA 0.893 56.753 56.329 -0.781 0.000 1.765 58 c CB -1.401 40.711 42.510 -0.663 0.000 1.724 58 c HN 0.534 nan 8.230 nan 0.000 0.560 59 S N -0.551 114.939 115.700 -0.350 0.000 2.593 59 S HA 0.134 4.604 4.470 0.001 0.000 0.236 59 S C 0.792 175.326 174.600 -0.110 0.000 0.991 59 S CA -0.119 57.980 58.200 -0.168 0.000 0.963 59 S CB 0.239 63.392 63.200 -0.078 0.000 0.865 59 S HN 0.690 nan 8.310 nan 0.000 0.488 60 Q N 1.117 120.799 119.800 -0.197 0.000 3.071 60 Q HA 0.358 4.699 4.340 0.001 0.000 0.204 60 Q C -0.008 175.892 176.000 -0.167 0.000 1.165 60 Q CA -0.728 54.773 55.803 -0.502 0.000 0.372 60 Q CB 0.288 28.395 28.738 -1.052 0.000 5.650 60 Q HN 0.015 nan 8.270 nan 0.000 0.309 61 K N 2.713 122.935 120.400 -0.298 0.000 2.336 61 K HA 0.017 4.337 4.320 0.001 0.000 0.290 61 K C -0.588 175.992 176.600 -0.034 0.000 1.067 61 K CA 0.077 56.384 56.287 0.033 0.000 0.962 61 K CB -0.166 32.393 32.500 0.099 0.000 1.008 61 K HN 0.396 nan 8.250 nan 0.000 0.467 62 N N 3.774 122.422 118.700 -0.087 0.000 2.475 62 N HA 0.071 4.812 4.740 0.001 0.000 0.267 62 N C -0.650 174.686 175.510 -0.290 0.000 1.169 62 N CA -0.333 52.450 53.050 -0.446 0.000 0.947 62 N CB 0.681 38.972 38.487 -0.328 0.000 1.061 62 N HN 0.308 nan 8.380 nan 0.000 0.466 63 V N 0.252 119.959 119.914 -0.345 0.000 3.159 63 V HA 0.807 4.928 4.120 0.001 0.000 0.308 63 V C -0.176 175.803 176.094 -0.192 0.000 1.190 63 V CA -1.226 60.953 62.300 -0.201 0.000 1.037 63 V CB 0.939 32.673 31.823 -0.148 0.000 1.060 63 V HN 0.702 nan 8.190 nan 0.000 0.437 64 A N 0.537 123.283 122.820 -0.124 0.000 2.371 64 A HA 0.627 4.947 4.320 0.001 0.000 0.257 64 A C 0.368 177.901 177.584 -0.085 0.000 1.089 64 A CA -0.079 51.900 52.037 -0.097 0.000 0.794 64 A CB 0.046 19.006 19.000 -0.067 0.000 1.029 64 A HN 1.192 nan 8.150 nan 0.000 0.488 65 c N 0.798 119.357 118.600 -0.067 0.000 2.403 65 c HA 0.327 4.897 4.570 0.001 0.000 0.361 65 c C 2.144 176.217 174.090 -0.027 0.000 1.274 65 c CA -0.437 55.866 56.329 -0.042 0.000 2.433 65 c CB 0.804 43.297 42.510 -0.029 0.000 2.323 65 c HN 1.118 nan 8.230 nan 0.000 0.614 66 K N 1.394 121.791 120.400 -0.005 0.000 2.103 66 K HA -0.159 4.162 4.320 0.001 0.000 0.207 66 K C 1.536 178.132 176.600 -0.007 0.000 1.048 66 K CA 2.014 58.303 56.287 0.002 0.000 0.930 66 K CB -0.079 32.440 32.500 0.032 0.000 0.716 66 K HN 0.811 nan 8.250 nan 0.000 0.444 67 N N -0.952 117.738 118.700 -0.018 0.000 2.461 67 N HA 0.023 4.763 4.740 0.001 0.000 0.188 67 N C 0.896 176.389 175.510 -0.028 0.000 1.134 67 N CA 0.990 54.023 53.050 -0.028 0.000 0.878 67 N CB 0.593 39.049 38.487 -0.052 0.000 0.972 67 N HN 0.305 nan 8.380 nan 0.000 0.456 68 G N -0.792 107.992 108.800 -0.028 0.000 2.213 68 G HA2 -0.291 3.670 3.960 0.001 0.000 0.236 68 G HA3 -0.291 3.670 3.960 0.001 0.000 0.236 68 G C -0.120 174.761 174.900 -0.032 0.000 0.991 68 G CA 0.057 45.140 45.100 -0.028 0.000 0.629 68 G HN 0.483 nan 8.290 nan 0.000 0.517 69 Q N 0.267 120.046 119.800 -0.035 0.000 2.474 69 Q HA 0.429 4.769 4.340 0.001 0.000 0.256 69 Q C 1.635 177.610 176.000 -0.042 0.000 1.048 69 Q CA 0.944 56.728 55.803 -0.032 0.000 0.922 69 Q CB 0.500 29.220 28.738 -0.031 0.000 1.288 69 Q HN 0.515 nan 8.270 nan 0.000 0.484 70 T N -2.699 111.833 114.554 -0.037 0.000 3.092 70 T HA 0.036 4.386 4.350 0.001 0.000 0.258 70 T C 0.472 175.122 174.700 -0.083 0.000 1.031 70 T CA -0.235 61.828 62.100 -0.062 0.000 0.925 70 T CB -0.007 68.836 68.868 -0.042 0.000 1.036 70 T HN 0.616 nan 8.240 nan 0.000 0.544 71 N N 0.612 119.292 118.700 -0.034 0.000 2.378 71 N HA 0.157 4.897 4.740 0.001 0.000 0.243 71 N C -0.374 175.123 175.510 -0.022 0.000 1.137 71 N CA -0.441 52.634 53.050 0.042 0.000 0.862 71 N CB -0.773 37.812 38.487 0.164 0.000 1.116 71 N HN 0.278 nan 8.380 nan 0.000 0.499 72 c N 0.616 119.087 118.600 -0.215 0.000 2.364 72 c HA 0.573 5.143 4.570 0.001 0.000 0.356 72 c C -0.633 173.173 174.090 -0.473 0.000 1.201 72 c CA -0.284 55.936 56.329 -0.182 0.000 2.227 72 c CB -0.282 42.149 42.510 -0.132 0.000 2.387 72 c HN 0.423 nan 8.230 nan 0.000 0.546 73 Y N 0.752 120.972 120.300 -0.132 0.000 2.457 73 Y HA 0.435 4.986 4.550 0.001 0.000 0.343 73 Y C -0.057 175.745 175.900 -0.163 0.000 0.994 73 Y CA -0.474 57.541 58.100 -0.141 0.000 1.031 73 Y CB 1.103 39.468 38.460 -0.158 0.000 1.246 73 Y HN 0.558 nan 8.280 nan 0.000 0.449 74 Q N 2.431 122.206 119.800 -0.041 0.000 2.307 74 Q HA 0.424 4.764 4.340 0.001 0.000 0.262 74 Q C -0.499 175.455 176.000 -0.077 0.000 0.961 74 Q CA -0.718 55.046 55.803 -0.066 0.000 0.882 74 Q CB 1.433 30.123 28.738 -0.081 0.000 1.264 74 Q HN 0.853 nan 8.270 nan 0.000 0.446 75 S N 3.465 119.154 115.700 -0.019 0.000 2.549 75 S HA 0.015 4.485 4.470 0.001 0.000 0.286 75 S C 0.584 175.263 174.600 0.132 0.000 1.314 75 S CA -0.273 57.929 58.200 0.003 0.000 1.062 75 S CB 0.298 63.550 63.200 0.087 0.000 0.865 75 S HN 0.623 nan 8.310 nan 0.000 0.498 76 Y N 2.473 122.844 120.300 0.118 0.000 2.200 76 Y HA 0.038 4.589 4.550 0.001 0.000 0.290 76 Y C 1.708 177.756 175.900 0.248 0.000 1.137 76 Y CA 0.387 58.554 58.100 0.111 0.000 1.163 76 Y CB -0.821 37.684 38.460 0.074 0.000 0.988 76 Y HN 0.600 nan 8.280 nan 0.000 0.518 77 S N -0.400 115.523 115.700 0.372 0.000 2.654 77 S HA 0.363 4.833 4.470 0.001 0.000 0.283 77 S C 0.255 174.900 174.600 0.076 0.000 1.180 77 S CA -0.692 57.645 58.200 0.229 0.000 1.021 77 S CB 1.327 64.608 63.200 0.136 0.000 1.018 77 S HN 0.306 nan 8.310 nan 0.000 0.532 78 T N 0.116 114.548 114.554 -0.203 0.000 2.899 78 T HA 0.609 4.959 4.350 0.001 0.000 0.295 78 T C -0.199 174.450 174.700 -0.085 0.000 1.033 78 T CA -0.522 61.377 62.100 -0.335 0.000 1.084 78 T CB 0.039 68.699 68.868 -0.346 0.000 0.979 78 T HN 0.487 nan 8.240 nan 0.000 0.532 79 M N 1.535 121.114 119.600 -0.034 0.000 2.644 79 M HA 0.387 4.868 4.480 0.001 0.000 0.304 79 M C 0.131 176.459 176.300 0.047 0.000 1.215 79 M CA -0.957 54.361 55.300 0.030 0.000 0.871 79 M CB 2.552 35.193 32.600 0.068 0.000 1.740 79 M HN 0.714 nan 8.290 nan 0.000 0.464 80 S N 3.108 118.854 115.700 0.076 0.000 2.443 80 S HA 0.519 4.989 4.470 0.001 0.000 0.284 80 S C -0.601 174.115 174.600 0.193 0.000 1.206 80 S CA -0.576 57.696 58.200 0.120 0.000 1.074 80 S CB -0.530 62.745 63.200 0.125 0.000 0.963 80 S HN 0.547 nan 8.310 nan 0.000 0.501 81 I N 1.872 122.537 120.570 0.159 0.000 3.145 81 I HA 0.741 4.912 4.170 0.001 0.000 0.313 81 I C -0.819 175.386 176.117 0.146 0.000 1.122 81 I CA -0.811 60.545 61.300 0.093 0.000 0.987 81 I CB 2.467 40.490 38.000 0.038 0.000 1.236 81 I HN 0.298 nan 8.210 nan 0.000 0.453 82 T N 1.536 116.162 114.554 0.120 0.000 2.879 82 T HA 0.358 4.708 4.350 0.001 0.000 0.290 82 T C -1.201 173.568 174.700 0.116 0.000 0.993 82 T CA -0.419 61.787 62.100 0.177 0.000 0.975 82 T CB 1.210 70.268 68.868 0.316 0.000 0.981 82 T HN 0.509 nan 8.240 nan 0.000 0.439 83 D N 1.966 122.418 120.400 0.087 0.000 2.232 83 D HA 0.358 4.998 4.640 0.001 0.000 0.242 83 D C -0.494 175.860 176.300 0.090 0.000 1.093 83 D CA -0.164 53.864 54.000 0.046 0.000 0.845 83 D CB 1.257 42.084 40.800 0.045 0.000 1.124 83 D HN 0.484 nan 8.370 nan 0.000 0.467 84 c N 3.105 121.735 118.600 0.051 0.000 2.298 84 c HA 0.525 5.096 4.570 0.001 0.000 0.323 84 c C 0.506 174.683 174.090 0.144 0.000 1.284 84 c CA -0.786 55.598 56.329 0.092 0.000 1.577 84 c CB 0.199 42.693 42.510 -0.027 0.000 2.249 84 c HN 0.498 nan 8.230 nan 0.000 0.497 85 R N 2.222 122.863 120.500 0.235 0.000 2.532 85 R HA 0.321 4.661 4.340 0.001 0.000 0.297 85 R C -0.324 176.114 176.300 0.231 0.000 0.984 85 R CA -0.314 55.918 56.100 0.220 0.000 0.884 85 R CB 1.065 31.434 30.300 0.115 0.000 1.182 85 R HN 0.894 nan 8.270 nan 0.000 0.442 86 E N 2.092 122.377 120.200 0.142 0.000 2.452 86 E HA -0.046 4.305 4.350 0.001 0.000 0.261 86 E C -0.861 175.683 176.600 -0.093 0.000 0.987 86 E CA 0.587 56.875 56.400 -0.187 0.000 0.926 86 E CB 0.911 30.467 29.700 -0.240 0.000 0.934 86 E HN 0.489 nan 8.360 nan 0.000 0.452 87 T N 1.715 116.192 114.554 -0.129 0.000 2.949 87 T HA 0.438 4.789 4.350 0.001 0.000 0.287 87 T C 1.154 175.816 174.700 -0.064 0.000 1.034 87 T CA -0.014 62.051 62.100 -0.059 0.000 1.018 87 T CB 1.302 70.153 68.868 -0.028 0.000 1.135 87 T HN 0.558 nan 8.240 nan 0.000 0.532 88 G N 0.881 109.660 108.800 -0.034 0.000 2.450 88 G HA2 -0.139 3.821 3.960 0.001 0.000 0.220 88 G HA3 -0.139 3.821 3.960 0.001 0.000 0.220 88 G C 1.490 176.370 174.900 -0.032 0.000 1.130 88 G CA 1.011 46.093 45.100 -0.029 0.000 0.760 88 G HN 0.688 nan 8.290 nan 0.000 0.557 89 S N -0.217 115.463 115.700 -0.033 0.000 2.603 89 S HA 0.130 4.600 4.470 0.001 0.000 0.229 89 S C 1.172 175.745 174.600 -0.045 0.000 0.972 89 S CA 0.232 58.414 58.200 -0.030 0.000 0.935 89 S CB -0.002 63.186 63.200 -0.021 0.000 0.769 89 S HN 0.310 nan 8.310 nan 0.000 0.536 90 S N 1.839 117.497 115.700 -0.070 0.000 2.499 90 S HA 0.503 4.974 4.470 0.001 0.000 0.279 90 S C -0.501 174.066 174.600 -0.055 0.000 1.219 90 S CA -0.580 57.562 58.200 -0.096 0.000 1.062 90 S CB 0.544 63.625 63.200 -0.198 0.000 0.978 90 S HN 0.345 nan 8.310 nan 0.000 0.489 91 K N 4.091 124.473 120.400 -0.029 0.000 2.651 91 K HA 0.131 4.452 4.320 0.001 0.000 0.259 91 K C -1.597 175.031 176.600 0.046 0.000 1.017 91 K CA -0.665 55.630 56.287 0.014 0.000 0.897 91 K CB 0.721 33.223 32.500 0.003 0.000 1.262 91 K HN 0.708 nan 8.250 nan 0.000 0.460 92 Y N 6.010 126.289 120.300 -0.036 0.000 2.904 92 Y HA -0.029 4.522 4.550 0.001 0.000 0.336 92 Y C -1.351 174.541 175.900 -0.013 0.000 1.263 92 Y CA -0.433 57.656 58.100 -0.019 0.000 1.547 92 Y CB 0.806 39.258 38.460 -0.012 0.000 1.272 92 Y HN 0.549 nan 8.280 nan 0.000 0.596 93 P HA -0.037 nan 4.420 nan 0.000 0.245 93 P C -0.696 176.467 177.300 -0.229 0.000 1.212 93 P CA 0.566 63.185 63.100 -0.801 0.000 0.774 93 P CB 0.318 31.564 31.700 -0.757 0.000 0.999 94 N N 0.935 119.558 118.700 -0.128 0.000 2.968 94 N HA 0.087 4.828 4.740 0.001 0.000 0.271 94 N C -0.243 175.255 175.510 -0.020 0.000 1.174 94 N CA -0.050 52.968 53.050 -0.054 0.000 1.096 94 N CB -0.277 38.178 38.487 -0.052 0.000 1.403 94 N HN 0.131 nan 8.380 nan 0.000 0.522 95 c N 1.310 119.922 118.600 0.020 0.000 2.576 95 c HA 0.570 5.140 4.570 0.001 0.000 0.401 95 c C 1.099 175.139 174.090 -0.083 0.000 1.314 95 c CA -0.953 55.356 56.329 -0.033 0.000 1.855 95 c CB -0.873 41.696 42.510 0.098 0.000 2.537 95 c HN 0.582 nan 8.230 nan 0.000 0.578 96 A N 3.704 126.375 122.820 -0.249 0.000 2.331 96 A HA 0.834 5.154 4.320 0.001 0.000 0.320 96 A C -1.191 176.186 177.584 -0.346 0.000 1.138 96 A CA -0.345 51.599 52.037 -0.155 0.000 0.790 96 A CB 0.582 19.534 19.000 -0.079 0.000 1.206 96 A HN 0.825 nan 8.150 nan 0.000 0.470 97 Y N 0.788 121.108 120.300 0.032 0.000 2.602 97 Y HA 0.593 5.143 4.550 0.001 0.000 0.342 97 Y C 0.312 176.240 175.900 0.047 0.000 1.029 97 Y CA -0.912 57.213 58.100 0.042 0.000 1.080 97 Y CB 1.828 40.319 38.460 0.052 0.000 1.284 97 Y HN 0.516 nan 8.280 nan 0.000 0.485 98 K N 1.289 121.825 120.400 0.225 0.000 2.274 98 K HA 0.420 4.741 4.320 0.001 0.000 0.262 98 K C -1.216 175.484 176.600 0.166 0.000 0.961 98 K CA -0.310 56.067 56.287 0.149 0.000 0.833 98 K CB 1.451 34.010 32.500 0.099 0.000 1.102 98 K HN 0.775 nan 8.250 nan 0.000 0.436 99 T N 2.780 117.423 114.554 0.149 0.000 2.806 99 T HA 0.335 4.685 4.350 0.001 0.000 0.290 99 T C -0.511 174.251 174.700 0.104 0.000 0.966 99 T CA -0.123 62.072 62.100 0.157 0.000 1.060 99 T CB 0.906 69.884 68.868 0.184 0.000 0.927 99 T HN 0.429 nan 8.240 nan 0.000 0.485 100 T N 4.291 118.903 114.554 0.097 0.000 2.890 100 T HA 0.301 4.651 4.350 0.001 0.000 0.295 100 T C -0.245 174.485 174.700 0.050 0.000 0.993 100 T CA -0.781 61.356 62.100 0.062 0.000 0.979 100 T CB 1.324 70.228 68.868 0.060 0.000 0.967 100 T HN 0.499 nan 8.240 nan 0.000 0.441 101 Q N 1.518 121.330 119.800 0.020 0.000 2.340 101 Q HA 0.723 5.063 4.340 0.001 0.000 0.249 101 Q C -0.304 175.709 176.000 0.021 0.000 0.957 101 Q CA -0.603 55.203 55.803 0.005 0.000 0.882 101 Q CB 1.342 30.059 28.738 -0.035 0.000 1.235 101 Q HN 0.815 nan 8.270 nan 0.000 0.439 102 A N 2.334 125.174 122.820 0.033 0.000 2.601 102 A HA 0.579 4.900 4.320 0.001 0.000 0.291 102 A C -1.564 176.039 177.584 0.033 0.000 1.075 102 A CA -0.776 51.280 52.037 0.032 0.000 0.671 102 A CB 1.616 20.641 19.000 0.041 0.000 1.277 102 A HN 0.764 nan 8.150 nan 0.000 0.417 103 N N -0.064 118.645 118.700 0.016 0.000 2.576 103 N HA 0.588 5.328 4.740 0.001 0.000 0.269 103 N C -1.147 174.344 175.510 -0.033 0.000 1.058 103 N CA -0.197 52.852 53.050 -0.003 0.000 0.860 103 N CB 1.047 39.525 38.487 -0.015 0.000 1.249 103 N HN 0.600 nan 8.380 nan 0.000 0.525 104 K N 0.359 120.740 120.400 -0.033 0.000 2.522 104 K HA 0.400 4.721 4.320 0.001 0.000 0.275 104 K C -1.166 175.394 176.600 -0.067 0.000 1.006 104 K CA -0.848 55.401 56.287 -0.063 0.000 0.890 104 K CB 1.237 33.762 32.500 0.041 0.000 1.475 104 K HN 0.357 nan 8.250 nan 0.000 0.441 105 H N 1.276 120.379 119.070 0.055 0.000 2.652 105 H HA 0.252 4.808 4.556 0.001 0.000 0.349 105 H C 0.026 175.369 175.328 0.025 0.000 1.099 105 H CA 0.028 56.102 56.048 0.042 0.000 1.417 105 H CB 0.506 30.287 29.762 0.032 0.000 1.457 105 H HN 0.474 nan 8.280 nan 0.000 0.568 106 I N -0.004 120.639 120.570 0.121 0.000 2.607 106 I HA 0.514 4.684 4.170 0.001 0.000 0.305 106 I C -0.452 175.571 176.117 -0.156 0.000 0.995 106 I CA -0.936 60.351 61.300 -0.023 0.000 1.148 106 I CB 1.716 39.770 38.000 0.091 0.000 1.323 106 I HN 0.321 nan 8.210 nan 0.000 0.461 107 I N 5.883 126.217 120.570 -0.393 0.000 2.410 107 I HA 0.460 4.630 4.170 0.001 0.000 0.286 107 I C -0.490 175.364 176.117 -0.438 0.000 1.009 107 I CA -0.881 60.232 61.300 -0.312 0.000 1.111 107 I CB 1.889 39.745 38.000 -0.239 0.000 1.262 107 I HN 0.554 nan 8.210 nan 0.000 0.443 108 V N 2.705 122.466 119.914 -0.254 0.000 2.914 108 V HA 0.908 5.029 4.120 0.001 0.000 0.314 108 V C -0.029 176.006 176.094 -0.098 0.000 1.084 108 V CA -0.759 61.410 62.300 -0.218 0.000 0.963 108 V CB 1.769 33.452 31.823 -0.233 0.000 1.025 108 V HN 0.725 nan 8.190 nan 0.000 0.432 109 A N 1.995 124.784 122.820 -0.051 0.000 2.301 109 A HA 0.729 5.050 4.320 0.001 0.000 0.298 109 A C -0.055 177.454 177.584 -0.126 0.000 1.185 109 A CA -0.292 51.740 52.037 -0.008 0.000 0.830 109 A CB 0.220 19.262 19.000 0.070 0.000 1.112 109 A HN 1.137 nan 8.150 nan 0.000 0.508 110 c N 1.869 120.373 118.600 -0.160 0.000 2.493 110 c HA 0.895 5.466 4.570 0.001 0.000 0.326 110 c C 0.040 173.860 174.090 -0.450 0.000 1.200 110 c CA -0.358 55.664 56.329 -0.511 0.000 1.739 110 c CB 0.701 42.603 42.510 -1.013 0.000 2.300 110 c HN 1.028 nan 8.230 nan 0.000 0.500 111 E N 0.953 120.915 120.200 -0.398 0.000 2.432 111 E HA 0.580 4.931 4.350 0.001 0.000 0.279 111 E C -0.264 176.390 176.600 0.090 0.000 1.099 111 E CA -0.248 56.162 56.400 0.017 0.000 0.859 111 E CB 0.903 30.632 29.700 0.048 0.000 1.402 111 E HN 1.592 nan 8.360 nan 0.000 0.451 112 G N 0.907 109.813 108.800 0.177 0.000 2.782 112 G HA2 -0.143 3.818 3.960 0.001 0.000 0.228 112 G HA3 -0.143 3.818 3.960 0.001 0.000 0.228 112 G C -0.997 173.986 174.900 0.139 0.000 1.372 112 G CA -0.126 45.044 45.100 0.117 0.000 0.862 112 G HN 0.776 nan 8.290 nan 0.000 0.547 113 N N 1.187 119.932 118.700 0.075 0.000 2.504 113 N HA 0.608 5.348 4.740 0.001 0.000 0.280 113 N C -1.442 174.091 175.510 0.039 0.000 1.052 113 N CA -1.040 52.044 53.050 0.057 0.000 0.887 113 N CB 1.127 39.632 38.487 0.031 0.000 1.323 113 N HN 0.741 nan 8.380 nan 0.000 0.509 114 P HA 0.068 nan 4.420 nan 0.000 0.269 114 P C -0.813 176.539 177.300 0.088 0.000 1.215 114 P CA -0.144 62.986 63.100 0.051 0.000 0.780 114 P CB 0.488 32.204 31.700 0.026 0.000 0.898 115 Y N 2.805 123.065 120.300 -0.066 0.000 2.674 115 Y HA 0.284 4.835 4.550 0.001 0.000 0.354 115 Y C 0.288 176.112 175.900 -0.128 0.000 1.089 115 Y CA -0.336 57.708 58.100 -0.094 0.000 1.444 115 Y CB -0.502 37.890 38.460 -0.113 0.000 1.187 115 Y HN 0.233 nan 8.280 nan 0.000 0.523 116 V N 3.995 123.753 119.914 -0.260 0.000 3.141 116 V HA 0.750 4.870 4.120 0.001 0.000 0.312 116 V C -2.930 172.903 176.094 -0.436 0.000 1.157 116 V CA -3.396 58.716 62.300 -0.313 0.000 1.041 116 V CB 2.013 33.734 31.823 -0.171 0.000 1.071 116 V HN 0.405 nan 8.190 nan 0.000 0.441 117 P HA 0.316 nan 4.420 nan 0.000 0.271 117 P C 0.370 177.275 177.300 -0.659 0.000 1.216 117 P CA 0.314 62.947 63.100 -0.778 0.000 0.771 117 P CB 0.997 31.866 31.700 -1.386 0.000 0.864 118 V N -0.720 118.982 119.914 -0.354 0.000 3.411 118 V HA 0.402 4.523 4.120 0.001 0.000 0.287 118 V C -0.164 176.085 176.094 0.258 0.000 1.543 118 V CA 0.214 62.507 62.300 -0.012 0.000 1.028 118 V CB -0.678 31.148 31.823 0.005 0.000 0.840 118 V HN 0.551 nan 8.190 nan 0.000 0.435 119 H N -0.104 119.031 119.070 0.108 0.000 3.086 119 H HA 0.549 5.105 4.556 0.001 0.000 0.353 119 H C -1.976 173.492 175.328 0.234 0.000 1.134 119 H CA -0.778 55.413 56.048 0.240 0.000 1.248 119 H CB 1.884 31.703 29.762 0.096 0.000 1.878 119 H HN 0.162 nan 8.280 nan 0.000 0.527 120 F N 4.789 124.427 119.950 -0.520 0.000 2.375 120 F HA 0.208 4.735 4.527 0.001 0.000 0.362 120 F C 0.651 176.046 175.800 -0.675 0.000 1.129 120 F CA -0.158 57.526 58.000 -0.528 0.000 1.154 120 F CB 0.719 39.116 39.000 -1.006 0.000 1.205 120 F HN 0.779 nan 8.300 nan 0.000 0.513 121 D N 3.667 123.701 120.400 -0.610 0.000 2.162 121 D HA 0.299 4.940 4.640 0.001 0.000 0.205 121 D C -0.048 176.108 176.300 -0.239 0.000 0.964 121 D CA 1.381 55.219 54.000 -0.270 0.000 0.847 121 D CB 0.375 41.106 40.800 -0.114 0.000 0.988 121 D HN 0.603 nan 8.370 nan 0.000 0.480 122 A N -1.299 121.222 122.820 -0.498 0.000 2.522 122 A HA 0.525 4.846 4.320 0.001 0.000 0.291 122 A C -1.444 175.980 177.584 -0.267 0.000 1.039 122 A CA -0.279 51.635 52.037 -0.205 0.000 0.643 122 A CB 0.594 19.545 19.000 -0.081 0.000 1.310 122 A HN 0.183 nan 8.150 nan 0.000 0.436 123 S N -0.136 115.593 115.700 0.049 0.000 2.502 123 S HA 0.808 5.279 4.470 0.001 0.000 0.304 123 S C -0.118 174.532 174.600 0.083 0.000 1.097 123 S CA 0.055 58.322 58.200 0.111 0.000 1.045 123 S CB 0.821 64.179 63.200 0.264 0.000 1.019 123 S HN 2.226 nan 8.310 nan 0.000 0.481 124 V N 0.000 119.970 119.914 0.093 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.360 62.300 0.100 0.000 1.235 124 V CB 0.000 31.860 31.823 0.063 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556