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 2e33_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 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.296 56.287 0.016 0.000 0.838 1 K CB 0.000 32.511 32.500 0.019 0.000 1.064 2 E N 1.726 121.937 120.200 0.020 0.000 2.216 2 E HA 0.243 4.593 4.350 -0.001 0.000 0.279 2 E C -0.728 175.889 176.600 0.029 0.000 0.997 2 E CA -0.454 55.959 56.400 0.023 0.000 0.817 2 E CB 1.170 30.884 29.700 0.022 0.000 1.096 2 E HN 0.502 nan 8.360 nan 0.000 0.393 3 T N 0.894 115.467 114.554 0.031 0.000 2.802 3 T HA 0.267 4.616 4.350 -0.001 0.000 0.305 3 T C 0.806 175.533 174.700 0.046 0.000 1.053 3 T CA -0.235 61.885 62.100 0.033 0.000 1.058 3 T CB 1.147 70.031 68.868 0.027 0.000 0.988 3 T HN 0.515 nan 8.240 nan 0.000 0.539 4 A N 0.126 122.971 122.820 0.041 0.000 2.916 4 A HA 0.616 4.935 4.320 -0.001 0.000 0.254 4 A C 1.461 179.080 177.584 0.059 0.000 1.544 4 A CA 0.043 52.115 52.037 0.059 0.000 1.224 4 A CB -1.579 17.445 19.000 0.039 0.000 1.012 4 A HN 1.201 nan 8.150 nan 0.000 0.636 5 A N -1.486 121.380 122.820 0.077 0.000 1.998 5 A HA 0.540 4.859 4.320 -0.001 0.000 0.180 5 A C 1.809 179.471 177.584 0.130 0.000 1.858 5 A CA 0.996 53.078 52.037 0.074 0.000 1.403 5 A CB -0.724 18.283 19.000 0.012 0.000 1.550 5 A HN 1.060 nan 8.150 nan 0.000 0.385 6 A N 0.594 123.471 122.820 0.095 0.000 2.016 6 A HA 0.054 4.373 4.320 -0.001 0.000 0.217 6 A C 1.905 179.545 177.584 0.094 0.000 1.162 6 A CA 1.894 53.986 52.037 0.090 0.000 0.662 6 A CB -0.345 18.688 19.000 0.055 0.000 0.812 6 A HN 0.446 nan 8.150 nan 0.000 0.450 7 K N -0.775 119.683 120.400 0.097 0.000 1.991 7 K HA -0.195 4.124 4.320 -0.001 0.000 0.212 7 K C 1.713 178.365 176.600 0.087 0.000 1.049 7 K CA 2.037 58.369 56.287 0.075 0.000 0.932 7 K CB -0.440 32.114 32.500 0.090 0.000 0.717 7 K HN 0.406 nan 8.250 nan 0.000 0.441 8 F N 1.866 121.847 119.950 0.051 0.000 2.202 8 F HA -0.211 4.316 4.527 -0.001 0.000 0.301 8 F C 1.754 177.608 175.800 0.090 0.000 1.082 8 F CA 1.692 59.769 58.000 0.128 0.000 1.313 8 F CB 0.071 39.160 39.000 0.148 0.000 1.024 8 F HN 0.200 nan 8.300 nan 0.000 0.495 9 E N -0.253 120.105 120.200 0.263 0.000 2.106 9 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 9 E C 2.304 178.900 176.600 -0.007 0.000 0.984 9 E CA 0.710 57.200 56.400 0.150 0.000 0.806 9 E CB -0.199 29.596 29.700 0.159 0.000 0.750 9 E HN 0.383 nan 8.360 nan 0.000 0.458 10 R N 0.545 121.020 120.500 -0.042 0.000 2.119 10 R HA -0.042 4.297 4.340 -0.001 0.000 0.222 10 R C 1.833 178.038 176.300 -0.160 0.000 1.088 10 R CA 0.955 57.019 56.100 -0.059 0.000 0.984 10 R CB 0.191 30.463 30.300 -0.047 0.000 0.884 10 R HN 0.188 nan 8.270 nan 0.000 0.447 11 Q N -1.594 117.967 119.800 -0.399 0.000 2.408 11 Q HA 0.003 4.342 4.340 -0.001 0.000 0.205 11 Q C 0.364 175.639 176.000 -1.208 0.000 0.919 11 Q CA 0.527 55.865 55.803 -0.774 0.000 0.932 11 Q CB 0.705 28.839 28.738 -1.007 0.000 1.058 11 Q HN 0.417 nan 8.270 nan 0.000 0.517 12 H N -2.142 116.621 119.070 -0.512 0.000 3.680 12 H HA 0.250 4.806 4.556 -0.001 0.000 0.260 12 H C -0.145 175.037 175.328 -0.244 0.000 1.183 12 H CA 0.036 55.722 56.048 -0.604 0.000 1.159 12 H CB 0.959 30.149 29.762 -0.954 0.000 1.567 12 H HN 0.065 nan 8.280 nan 0.000 0.648 13 M N 1.268 120.872 119.600 0.007 0.000 2.294 13 M HA 0.263 4.742 4.480 -0.001 0.000 0.335 13 M C -0.706 175.666 176.300 0.120 0.000 1.079 13 M CA -0.337 55.017 55.300 0.090 0.000 0.982 13 M CB 2.181 34.848 32.600 0.112 0.000 1.651 13 M HN -0.043 nan 8.290 nan 0.000 0.437 14 D N 1.082 121.521 120.400 0.066 0.000 2.363 14 D HA 0.340 4.979 4.640 -0.001 0.000 0.258 14 D C 0.121 176.444 176.300 0.037 0.000 1.259 14 D CA -0.055 53.954 54.000 0.015 0.000 0.921 14 D CB 0.929 41.684 40.800 -0.075 0.000 1.201 14 D HN 0.428 nan 8.370 nan 0.000 0.524 15 S N 0.345 116.083 115.700 0.063 0.000 2.428 15 S HA -0.121 4.349 4.470 -0.001 0.000 0.230 15 S C 1.892 176.539 174.600 0.079 0.000 1.014 15 S CA 0.975 59.222 58.200 0.078 0.000 0.957 15 S CB 0.027 63.270 63.200 0.072 0.000 0.784 15 S HN 0.594 nan 8.310 nan 0.000 0.499 16 S N 0.747 116.487 115.700 0.066 0.000 2.547 16 S HA 0.033 4.502 4.470 -0.001 0.000 0.235 16 S C 0.572 175.218 174.600 0.076 0.000 0.980 16 S CA 0.262 58.498 58.200 0.059 0.000 0.941 16 S CB -0.215 63.010 63.200 0.041 0.000 0.763 16 S HN 0.285 nan 8.310 nan 0.000 0.532 17 T N 0.382 115.011 114.554 0.126 0.000 2.907 17 T HA 0.477 4.827 4.350 -0.001 0.000 0.292 17 T C 0.610 175.398 174.700 0.148 0.000 1.043 17 T CA -0.611 61.572 62.100 0.138 0.000 1.003 17 T CB 1.935 70.929 68.868 0.209 0.000 1.084 17 T HN 0.051 nan 8.240 nan 0.000 0.483 18 S N 0.452 116.150 115.700 -0.003 0.000 2.388 18 S HA 0.495 4.964 4.470 -0.001 0.000 0.223 18 S C 0.610 175.009 174.600 -0.335 0.000 1.034 18 S CA 0.768 58.919 58.200 -0.082 0.000 0.963 18 S CB 0.005 63.153 63.200 -0.088 0.000 0.827 18 S HN 0.924 nan 8.310 nan 0.000 0.481 19 A N -0.332 122.107 122.820 -0.635 0.000 2.599 19 A HA 0.764 5.083 4.320 -0.001 0.000 0.290 19 A C -0.781 176.238 177.584 -0.942 0.000 1.101 19 A CA -0.284 51.168 52.037 -0.975 0.000 0.674 19 A CB 0.268 18.997 19.000 -0.452 0.000 1.277 19 A HN 0.557 nan 8.150 nan 0.000 0.419 20 A N 0.273 122.584 122.820 -0.849 0.000 2.561 20 A HA 0.454 4.773 4.320 -0.001 0.000 0.234 20 A C 1.132 178.490 177.584 -0.377 0.000 1.055 20 A CA 0.698 52.280 52.037 -0.759 0.000 0.756 20 A CB -0.289 18.370 19.000 -0.568 0.000 0.986 20 A HN 1.993 nan 8.150 nan 0.000 0.505 21 S N -0.008 115.554 115.700 -0.229 0.000 2.539 21 S HA 0.457 4.926 4.470 -0.001 0.000 0.221 21 S C 0.337 174.932 174.600 -0.008 0.000 0.987 21 S CA 0.437 58.594 58.200 -0.071 0.000 0.929 21 S CB -0.684 62.521 63.200 0.008 0.000 0.832 21 S HN 2.225 nan 8.310 nan 0.000 0.492 22 S N 0.607 116.315 115.700 0.013 0.000 2.653 22 S HA 0.281 4.750 4.470 -0.001 0.000 0.264 22 S C 0.358 174.992 174.600 0.057 0.000 1.070 22 S CA -0.013 58.204 58.200 0.028 0.000 0.885 22 S CB 0.145 63.368 63.200 0.038 0.000 1.157 22 S HN 0.569 nan 8.310 nan 0.000 0.479 23 S N 0.120 115.851 115.700 0.051 0.000 2.562 23 S HA 0.134 4.604 4.470 -0.001 0.000 0.221 23 S C 0.918 175.573 174.600 0.092 0.000 0.975 23 S CA 0.967 59.207 58.200 0.065 0.000 0.918 23 S CB -0.792 62.436 63.200 0.046 0.000 0.772 23 S HN 0.642 nan 8.310 nan 0.000 0.531 24 N N 0.288 119.042 118.700 0.089 0.000 2.336 24 N HA 0.185 4.924 4.740 -0.001 0.000 0.189 24 N C 0.868 176.425 175.510 0.077 0.000 1.113 24 N CA -0.050 53.045 53.050 0.076 0.000 0.858 24 N CB -0.387 38.127 38.487 0.045 0.000 0.970 24 N HN 0.585 nan 8.380 nan 0.000 0.471 25 Y N 0.084 120.371 120.300 -0.023 0.000 2.114 25 Y HA -0.301 4.249 4.550 -0.001 0.000 0.284 25 Y C 2.153 177.997 175.900 -0.092 0.000 1.143 25 Y CA 1.667 59.728 58.100 -0.065 0.000 1.135 25 Y CB -0.492 37.935 38.460 -0.055 0.000 0.980 25 Y HN 0.107 nan 8.280 nan 0.000 0.499 26 c N 1.047 119.704 118.600 0.095 0.000 2.413 26 c HA -0.217 4.353 4.570 -0.001 0.000 0.276 26 c C 2.534 176.543 174.090 -0.135 0.000 1.248 26 c CA 1.317 57.626 56.329 -0.034 0.000 1.742 26 c CB -1.428 41.153 42.510 0.118 0.000 2.017 26 c HN 0.651 nan 8.230 nan 0.000 0.481 27 N N 0.868 119.580 118.700 0.020 0.000 2.036 27 N HA -0.175 4.565 4.740 -0.001 0.000 0.195 27 N C 1.764 177.233 175.510 -0.069 0.000 1.037 27 N CA 1.641 54.730 53.050 0.063 0.000 0.855 27 N CB -0.608 37.927 38.487 0.080 0.000 1.033 27 N HN 0.683 nan 8.380 nan 0.000 0.423 28 Q N -0.248 119.459 119.800 -0.156 0.000 2.046 28 Q HA 0.062 4.401 4.340 -0.001 0.000 0.200 28 Q C 2.015 177.820 176.000 -0.325 0.000 0.975 28 Q CA 0.952 56.629 55.803 -0.211 0.000 0.836 28 Q CB -0.082 28.526 28.738 -0.217 0.000 0.896 28 Q HN 0.296 nan 8.270 nan 0.000 0.428 29 M N -0.186 119.068 119.600 -0.577 0.000 2.296 29 M HA -0.052 4.427 4.480 -0.001 0.000 0.265 29 M C 1.905 178.057 176.300 -0.248 0.000 1.064 29 M CA 1.084 56.003 55.300 -0.635 0.000 1.109 29 M CB -0.414 31.340 32.600 -1.410 0.000 1.396 29 M HN 0.323 nan 8.290 nan 0.000 0.430 30 M N -0.387 119.079 119.600 -0.223 0.000 2.254 30 M HA -0.118 4.361 4.480 -0.001 0.000 0.265 30 M C 2.015 178.271 176.300 -0.072 0.000 1.066 30 M CA 1.308 56.502 55.300 -0.175 0.000 1.123 30 M CB -1.081 31.212 32.600 -0.512 0.000 1.388 30 M HN 0.240 nan 8.290 nan 0.000 0.425 31 K N 0.368 120.728 120.400 -0.065 0.000 1.991 31 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 31 K C 2.132 178.706 176.600 -0.042 0.000 1.045 31 K CA 1.888 58.159 56.287 -0.026 0.000 0.937 31 K CB 0.019 32.502 32.500 -0.029 0.000 0.720 31 K HN 0.365 nan 8.250 nan 0.000 0.438 32 S N 0.351 116.002 115.700 -0.083 0.000 2.428 32 S HA -0.007 4.463 4.470 -0.001 0.000 0.230 32 S C 1.565 176.131 174.600 -0.056 0.000 1.014 32 S CA 0.460 58.616 58.200 -0.074 0.000 0.957 32 S CB -0.040 63.099 63.200 -0.101 0.000 0.784 32 S HN 0.175 nan 8.310 nan 0.000 0.499 33 R N 1.723 122.195 120.500 -0.047 0.000 2.335 33 R HA 0.266 4.605 4.340 -0.001 0.000 0.223 33 R C -0.241 176.044 176.300 -0.024 0.000 0.940 33 R CA 0.147 56.236 56.100 -0.017 0.000 1.086 33 R CB -1.750 28.576 30.300 0.043 0.000 1.073 33 R HN 0.646 nan 8.270 nan 0.000 0.504 34 N N 0.106 118.795 118.700 -0.018 0.000 2.758 34 N HA -0.160 4.579 4.740 -0.001 0.000 0.248 34 N C -0.111 175.393 175.510 -0.010 0.000 1.076 34 N CA 0.461 53.508 53.050 -0.005 0.000 0.696 34 N CB -1.499 36.984 38.487 -0.006 0.000 0.979 34 N HN 0.229 nan 8.380 nan 0.000 0.550 35 L N -1.013 120.199 121.223 -0.018 0.000 2.629 35 L HA 0.159 4.498 4.340 -0.001 0.000 0.230 35 L C 1.187 178.087 176.870 0.051 0.000 1.151 35 L CA 0.711 55.538 54.840 -0.021 0.000 0.924 35 L CB -0.324 41.683 42.059 -0.087 0.000 1.137 35 L HN 0.364 nan 8.230 nan 0.000 0.457 36 T N -5.123 109.483 114.554 0.085 0.000 3.355 36 T HA 0.188 4.538 4.350 -0.001 0.000 0.276 36 T C 1.012 175.832 174.700 0.200 0.000 1.003 36 T CA -0.509 61.694 62.100 0.171 0.000 0.943 36 T CB 0.652 69.650 68.868 0.217 0.000 1.158 36 T HN -0.053 nan 8.240 nan 0.000 0.513 37 K N 1.969 122.434 120.400 0.110 0.000 2.007 37 K HA 0.017 4.336 4.320 -0.001 0.000 0.206 37 K C 1.290 177.981 176.600 0.152 0.000 1.047 37 K CA 1.734 58.088 56.287 0.113 0.000 0.937 37 K CB 0.109 32.637 32.500 0.046 0.000 0.718 37 K HN 0.355 nan 8.250 nan 0.000 0.438 38 D N -0.769 119.609 120.400 -0.038 0.000 2.473 38 D HA 0.062 4.701 4.640 -0.001 0.000 0.242 38 D C 0.042 175.750 176.300 -0.986 0.000 1.106 38 D CA 0.096 53.912 54.000 -0.307 0.000 0.854 38 D CB 0.603 41.288 40.800 -0.191 0.000 1.192 38 D HN 0.231 nan 8.370 nan 0.000 0.503 39 R N 0.024 120.206 120.500 -0.530 0.000 2.888 39 R HA 0.653 4.992 4.340 -0.001 0.000 0.266 39 R C -0.745 175.487 176.300 -0.114 0.000 1.020 39 R CA -0.720 55.107 56.100 -0.455 0.000 0.963 39 R CB 0.849 31.006 30.300 -0.239 0.000 1.197 39 R HN -0.200 nan 8.270 nan 0.000 0.481 40 c N 1.583 120.193 118.600 0.017 0.000 2.482 40 c HA 0.224 4.793 4.570 -0.001 0.000 0.378 40 c C 0.648 174.799 174.090 0.102 0.000 1.284 40 c CA -0.501 55.904 56.329 0.127 0.000 1.826 40 c CB -0.430 42.134 42.510 0.090 0.000 2.473 40 c HN 0.666 nan 8.230 nan 0.000 0.562 41 K N 4.091 124.582 120.400 0.153 0.000 2.412 41 K HA 0.070 4.390 4.320 -0.001 0.000 0.284 41 K C -1.496 175.217 176.600 0.188 0.000 1.046 41 K CA -0.845 55.508 56.287 0.108 0.000 0.999 41 K CB 0.776 33.307 32.500 0.051 0.000 0.941 41 K HN 0.385 nan 8.250 nan 0.000 0.474 42 P HA -0.155 nan 4.420 nan 0.000 0.215 42 P C -0.432 176.961 177.300 0.155 0.000 1.157 42 P CA 0.826 63.985 63.100 0.098 0.000 0.868 42 P CB 0.300 32.025 31.700 0.043 0.000 0.788 43 V N -1.337 118.640 119.914 0.107 0.000 2.888 43 V HA 0.562 4.681 4.120 -0.001 0.000 0.309 43 V C -0.675 175.414 176.094 -0.007 0.000 1.114 43 V CA -0.587 61.754 62.300 0.069 0.000 0.940 43 V CB 2.118 33.964 31.823 0.038 0.000 1.021 43 V HN -0.041 nan 8.190 nan 0.000 0.426 44 N N 0.774 119.433 118.700 -0.068 0.000 2.636 44 N HA 0.624 5.363 4.740 -0.001 0.000 0.261 44 N C -1.395 173.937 175.510 -0.296 0.000 1.195 44 N CA -0.272 52.652 53.050 -0.210 0.000 0.902 44 N CB 2.517 40.805 38.487 -0.331 0.000 1.627 44 N HN 0.666 nan 8.380 nan 0.000 0.491 45 T N 1.849 116.111 114.554 -0.486 0.000 2.841 45 T HA 0.589 4.938 4.350 -0.001 0.000 0.283 45 T C -1.063 173.285 174.700 -0.587 0.000 1.000 45 T CA -0.234 61.543 62.100 -0.539 0.000 0.977 45 T CB 0.419 68.734 68.868 -0.922 0.000 0.979 45 T HN 0.262 nan 8.240 nan 0.000 0.446 46 F N 1.092 120.922 119.950 -0.200 0.000 2.523 46 F HA 0.725 5.251 4.527 -0.001 0.000 0.329 46 F C -0.135 175.522 175.800 -0.239 0.000 1.061 46 F CA -0.961 56.919 58.000 -0.200 0.000 0.967 46 F CB 1.686 40.593 39.000 -0.154 0.000 1.218 46 F HN 0.172 nan 8.300 nan 0.000 0.480 47 V N 1.634 121.542 119.914 -0.010 0.000 2.483 47 V HA 0.270 4.389 4.120 -0.001 0.000 0.297 47 V C -0.514 175.567 176.094 -0.022 0.000 1.027 47 V CA -0.836 61.480 62.300 0.027 0.000 0.855 47 V CB 1.499 33.406 31.823 0.140 0.000 0.995 47 V HN 0.727 nan 8.190 nan 0.000 0.424 48 H N 3.464 122.591 119.070 0.095 0.000 2.452 48 H HA 0.454 5.009 4.556 -0.001 0.000 0.240 48 H C -0.354 175.008 175.328 0.058 0.000 1.498 48 H CA -0.265 55.819 56.048 0.059 0.000 1.142 48 H CB 0.722 30.486 29.762 0.003 0.000 1.599 48 H HN 0.611 nan 8.280 nan 0.000 0.527 49 E N 0.998 121.292 120.200 0.157 0.000 2.355 49 E HA 0.228 4.577 4.350 -0.001 0.000 0.261 49 E C 0.146 176.809 176.600 0.105 0.000 0.943 49 E CA -0.759 55.715 56.400 0.124 0.000 0.806 49 E CB 1.885 31.658 29.700 0.122 0.000 1.286 49 E HN 0.341 nan 8.360 nan 0.000 0.424 50 S N -0.036 115.716 115.700 0.087 0.000 2.593 50 S HA 0.066 4.535 4.470 -0.001 0.000 0.269 50 S C 1.120 175.771 174.600 0.084 0.000 1.334 50 S CA -0.510 57.736 58.200 0.076 0.000 1.015 50 S CB 0.635 63.871 63.200 0.060 0.000 0.912 50 S HN 0.529 nan 8.310 nan 0.000 0.541 51 L N 2.303 123.574 121.223 0.079 0.000 2.056 51 L HA 0.129 4.468 4.340 -0.001 0.000 0.207 51 L C 2.584 179.495 176.870 0.068 0.000 1.078 51 L CA 2.238 57.132 54.840 0.090 0.000 0.749 51 L CB -1.608 40.500 42.059 0.082 0.000 0.901 51 L HN 0.951 nan 8.230 nan 0.000 0.433 52 A N -0.060 122.790 122.820 0.051 0.000 1.881 52 A HA -0.361 3.958 4.320 -0.001 0.000 0.219 52 A C 2.019 179.623 177.584 0.034 0.000 1.215 52 A CA 2.520 54.578 52.037 0.035 0.000 0.648 52 A CB -1.347 17.674 19.000 0.034 0.000 0.832 52 A HN 0.572 nan 8.150 nan 0.000 0.455 53 D N -0.860 119.568 120.400 0.048 0.000 2.149 53 D HA -0.084 4.555 4.640 -0.001 0.000 0.198 53 D C 1.962 178.290 176.300 0.046 0.000 0.990 53 D CA 1.394 55.425 54.000 0.050 0.000 0.839 53 D CB -0.369 40.471 40.800 0.066 0.000 0.948 53 D HN 0.237 nan 8.370 nan 0.000 0.460 54 V N 0.184 120.138 119.914 0.067 0.000 2.453 54 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 54 V C 2.395 178.492 176.094 0.005 0.000 1.048 54 V CA 1.300 63.645 62.300 0.076 0.000 1.049 54 V CB -0.496 31.429 31.823 0.170 0.000 0.672 54 V HN 0.119 nan 8.190 nan 0.000 0.457 55 Q N 0.247 120.042 119.800 -0.008 0.000 2.062 55 Q HA -0.260 4.079 4.340 -0.001 0.000 0.209 55 Q C 2.356 178.300 176.000 -0.095 0.000 0.996 55 Q CA 2.359 58.123 55.803 -0.065 0.000 0.859 55 Q CB -0.603 28.114 28.738 -0.035 0.000 0.920 55 Q HN 0.653 nan 8.270 nan 0.000 0.415 56 A N -0.174 122.612 122.820 -0.056 0.000 2.104 56 A HA -0.208 4.111 4.320 -0.001 0.000 0.223 56 A C 2.127 179.633 177.584 -0.129 0.000 1.164 56 A CA 1.634 53.632 52.037 -0.064 0.000 0.659 56 A CB -0.719 18.273 19.000 -0.013 0.000 0.808 56 A HN 0.287 nan 8.150 nan 0.000 0.465 57 V N -1.606 118.221 119.914 -0.146 0.000 2.970 57 V HA -0.231 3.888 4.120 -0.001 0.000 0.260 57 V C 2.260 178.154 176.094 -0.333 0.000 1.100 57 V CA 1.493 63.676 62.300 -0.194 0.000 1.122 57 V CB -0.991 30.762 31.823 -0.115 0.000 0.721 57 V HN 0.729 nan 8.190 nan 0.000 0.483 58 c N 0.364 118.718 118.600 -0.410 0.000 2.448 58 c HA -0.009 4.561 4.570 -0.001 0.000 0.280 58 c C 1.847 175.385 174.090 -0.920 0.000 1.398 58 c CA 0.866 56.732 56.329 -0.772 0.000 1.774 58 c CB -0.917 41.276 42.510 -0.528 0.000 1.888 58 c HN 0.581 nan 8.230 nan 0.000 0.519 59 S N 0.357 115.782 115.700 -0.458 0.000 2.383 59 S HA 0.381 4.850 4.470 -0.001 0.000 0.227 59 S C -0.277 174.201 174.600 -0.204 0.000 1.261 59 S CA -0.338 57.695 58.200 -0.277 0.000 1.262 59 S CB 0.015 63.145 63.200 -0.117 0.000 0.992 59 S HN 0.659 nan 8.310 nan 0.000 0.491 60 Q N 0.799 120.410 119.800 -0.315 0.000 3.078 60 Q HA 0.395 4.734 4.340 -0.001 0.000 0.348 60 Q C -0.831 175.000 176.000 -0.282 0.000 0.861 60 Q CA -1.185 54.289 55.803 -0.548 0.000 0.822 60 Q CB 1.048 29.199 28.738 -0.979 0.000 1.395 60 Q HN 0.278 nan 8.270 nan 0.000 0.497 61 K N 2.436 122.564 120.400 -0.453 0.000 2.402 61 K HA -0.057 4.262 4.320 -0.001 0.000 0.279 61 K C -0.295 176.342 176.600 0.063 0.000 1.082 61 K CA 0.207 56.481 56.287 -0.021 0.000 1.080 61 K CB -0.012 32.516 32.500 0.047 0.000 0.899 61 K HN 0.453 nan 8.250 nan 0.000 0.469 62 N N 4.138 122.917 118.700 0.131 0.000 2.452 62 N HA 0.045 4.784 4.740 -0.001 0.000 0.266 62 N C -0.585 174.877 175.510 -0.080 0.000 1.175 62 N CA -0.232 52.828 53.050 0.017 0.000 0.945 62 N CB 0.662 39.188 38.487 0.065 0.000 1.063 62 N HN 0.365 nan 8.380 nan 0.000 0.472 63 V N 0.413 120.222 119.914 -0.176 0.000 3.141 63 V HA 0.757 4.876 4.120 -0.001 0.000 0.312 63 V C -0.031 175.971 176.094 -0.153 0.000 1.157 63 V CA -1.328 60.895 62.300 -0.128 0.000 1.041 63 V CB 0.971 32.735 31.823 -0.097 0.000 1.071 63 V HN 0.665 nan 8.190 nan 0.000 0.441 64 A N 0.558 123.318 122.820 -0.100 0.000 2.451 64 A HA 0.470 4.789 4.320 -0.001 0.000 0.266 64 A C 0.535 178.064 177.584 -0.092 0.000 1.119 64 A CA -0.124 51.860 52.037 -0.088 0.000 0.786 64 A CB -0.723 18.244 19.000 -0.055 0.000 1.061 64 A HN 1.091 nan 8.150 nan 0.000 0.503 65 c N 2.074 120.616 118.600 -0.097 0.000 2.775 65 c HA 0.104 4.673 4.570 -0.001 0.000 0.391 65 c C 2.219 176.278 174.090 -0.051 0.000 1.295 65 c CA 0.269 56.551 56.329 -0.079 0.000 2.119 65 c CB 0.073 42.548 42.510 -0.058 0.000 2.705 65 c HN 1.023 nan 8.230 nan 0.000 0.710 66 K N 1.554 121.930 120.400 -0.040 0.000 2.442 66 K HA -0.123 4.197 4.320 -0.001 0.000 0.198 66 K C 0.938 177.528 176.600 -0.018 0.000 1.042 66 K CA 1.760 58.032 56.287 -0.025 0.000 0.958 66 K CB -0.249 32.242 32.500 -0.015 0.000 0.766 66 K HN 0.763 nan 8.250 nan 0.000 0.474 67 N N 0.564 119.253 118.700 -0.018 0.000 2.276 67 N HA 0.051 4.791 4.740 -0.001 0.000 0.212 67 N C 0.765 176.267 175.510 -0.015 0.000 1.127 67 N CA 0.500 53.542 53.050 -0.013 0.000 0.834 67 N CB 0.396 38.877 38.487 -0.010 0.000 1.014 67 N HN 0.405 nan 8.380 nan 0.000 0.491 68 G N 0.129 108.916 108.800 -0.022 0.000 2.166 68 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.260 68 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.260 68 G C 0.130 175.015 174.900 -0.025 0.000 0.986 68 G CA 0.846 45.932 45.100 -0.023 0.000 0.683 68 G HN 0.532 nan 8.290 nan 0.000 0.527 69 Q N -1.497 118.287 119.800 -0.027 0.000 2.422 69 Q HA 0.657 4.996 4.340 -0.001 0.000 0.179 69 Q C 1.751 177.715 176.000 -0.060 0.000 1.119 69 Q CA 0.840 56.623 55.803 -0.033 0.000 1.063 69 Q CB 0.386 29.110 28.738 -0.023 0.000 2.493 69 Q HN 0.189 nan 8.270 nan 0.000 0.545 70 T N -0.524 113.985 114.554 -0.075 0.000 3.048 70 T HA 0.028 4.377 4.350 -0.001 0.000 0.254 70 T C 0.246 174.845 174.700 -0.170 0.000 0.942 70 T CA 0.023 62.068 62.100 -0.092 0.000 0.931 70 T CB 0.226 69.065 68.868 -0.047 0.000 1.220 70 T HN 0.608 nan 8.240 nan 0.000 0.503 71 N N 1.076 119.666 118.700 -0.184 0.000 2.451 71 N HA 0.172 4.911 4.740 -0.001 0.000 0.264 71 N C -0.572 174.601 175.510 -0.562 0.000 1.167 71 N CA -0.222 52.671 53.050 -0.262 0.000 0.898 71 N CB -0.514 37.950 38.487 -0.039 0.000 1.176 71 N HN 0.201 nan 8.380 nan 0.000 0.507 72 c N 0.839 119.046 118.600 -0.654 0.000 2.391 72 c HA 0.570 5.139 4.570 -0.001 0.000 0.339 72 c C -0.956 172.613 174.090 -0.869 0.000 1.205 72 c CA -0.376 55.602 56.329 -0.585 0.000 1.937 72 c CB -0.071 42.262 42.510 -0.295 0.000 2.341 72 c HN 0.453 nan 8.230 nan 0.000 0.516 73 Y N 1.683 121.891 120.300 -0.153 0.000 2.346 73 Y HA 0.413 4.962 4.550 -0.002 0.000 0.332 73 Y C 0.153 175.936 175.900 -0.195 0.000 0.985 73 Y CA -0.366 57.633 58.100 -0.170 0.000 1.112 73 Y CB 0.761 39.108 38.460 -0.188 0.000 1.170 73 Y HN 0.601 nan 8.280 nan 0.000 0.447 74 Q N 2.108 121.877 119.800 -0.051 0.000 2.299 74 Q HA 0.423 4.762 4.340 -0.001 0.000 0.246 74 Q C -0.048 175.851 176.000 -0.170 0.000 0.935 74 Q CA -0.425 55.320 55.803 -0.097 0.000 0.887 74 Q CB 1.111 29.789 28.738 -0.100 0.000 1.223 74 Q HN 0.832 nan 8.270 nan 0.000 0.439 75 S N 1.916 117.554 115.700 -0.104 0.000 2.632 75 S HA 0.191 4.660 4.470 -0.001 0.000 0.271 75 S C 0.257 174.817 174.600 -0.066 0.000 1.260 75 S CA -0.526 57.613 58.200 -0.102 0.000 1.010 75 S CB 0.515 63.742 63.200 0.045 0.000 0.965 75 S HN 0.636 nan 8.310 nan 0.000 0.534 76 Y N 1.560 121.883 120.300 0.039 0.000 2.177 76 Y HA 0.207 4.756 4.550 -0.002 0.000 0.291 76 Y C 2.041 178.000 175.900 0.099 0.000 1.117 76 Y CA 0.283 58.387 58.100 0.006 0.000 1.114 76 Y CB -0.995 37.470 38.460 0.008 0.000 1.017 76 Y HN 0.598 nan 8.280 nan 0.000 0.505 77 S N 0.106 115.995 115.700 0.314 0.000 2.587 77 S HA 0.182 4.651 4.470 -0.001 0.000 0.260 77 S C 0.375 175.201 174.600 0.377 0.000 1.353 77 S CA -0.017 58.357 58.200 0.290 0.000 0.995 77 S CB 0.311 63.616 63.200 0.175 0.000 0.912 77 S HN 0.395 nan 8.310 nan 0.000 0.568 78 T N -0.368 114.262 114.554 0.127 0.000 2.907 78 T HA 0.713 5.062 4.350 -0.001 0.000 0.284 78 T C -0.308 174.404 174.700 0.019 0.000 1.004 78 T CA -0.749 61.293 62.100 -0.098 0.000 1.063 78 T CB 0.577 69.249 68.868 -0.326 0.000 0.992 78 T HN 0.427 nan 8.240 nan 0.000 0.483 79 M N 1.627 121.252 119.600 0.041 0.000 2.777 79 M HA 0.453 4.933 4.480 -0.001 0.000 0.307 79 M C 0.376 176.720 176.300 0.073 0.000 1.228 79 M CA -0.904 54.442 55.300 0.076 0.000 0.871 79 M CB 2.386 35.058 32.600 0.121 0.000 1.721 79 M HN 0.768 nan 8.290 nan 0.000 0.487 80 S N 2.712 118.466 115.700 0.090 0.000 2.455 80 S HA 0.548 5.018 4.470 -0.001 0.000 0.278 80 S C -0.663 174.068 174.600 0.218 0.000 1.216 80 S CA -0.663 57.589 58.200 0.088 0.000 1.055 80 S CB -0.470 62.749 63.200 0.032 0.000 0.939 80 S HN 0.527 nan 8.310 nan 0.000 0.494 81 I N 1.815 122.498 120.570 0.189 0.000 3.145 81 I HA 0.762 4.931 4.170 -0.001 0.000 0.313 81 I C -0.984 175.256 176.117 0.205 0.000 1.122 81 I CA -0.785 60.656 61.300 0.236 0.000 0.987 81 I CB 2.436 40.521 38.000 0.142 0.000 1.236 81 I HN 0.354 nan 8.210 nan 0.000 0.453 82 T N 1.672 116.348 114.554 0.204 0.000 2.937 82 T HA 0.351 4.701 4.350 -0.001 0.000 0.297 82 T C -1.240 173.550 174.700 0.151 0.000 0.991 82 T CA -0.441 61.772 62.100 0.188 0.000 0.990 82 T CB 1.184 70.211 68.868 0.266 0.000 0.991 82 T HN 0.526 nan 8.240 nan 0.000 0.440 83 D N 1.768 122.226 120.400 0.096 0.000 2.210 83 D HA 0.437 5.077 4.640 -0.001 0.000 0.249 83 D C -0.390 175.978 176.300 0.114 0.000 1.062 83 D CA -0.204 53.832 54.000 0.060 0.000 0.891 83 D CB 1.256 42.080 40.800 0.040 0.000 1.186 83 D HN 0.485 nan 8.370 nan 0.000 0.432 84 c N 2.262 120.917 118.600 0.093 0.000 2.369 84 c HA 0.632 5.201 4.570 -0.001 0.000 0.322 84 c C 0.228 174.425 174.090 0.178 0.000 1.258 84 c CA -0.777 55.631 56.329 0.133 0.000 1.487 84 c CB 0.748 43.277 42.510 0.033 0.000 2.165 84 c HN 0.508 nan 8.230 nan 0.000 0.483 85 R N 1.743 122.412 120.500 0.282 0.000 2.538 85 R HA 0.321 4.661 4.340 -0.001 0.000 0.292 85 R C -0.414 176.029 176.300 0.239 0.000 1.008 85 R CA -0.183 56.049 56.100 0.220 0.000 0.896 85 R CB 0.711 31.084 30.300 0.121 0.000 1.187 85 R HN 0.806 nan 8.270 nan 0.000 0.440 86 E N 1.536 121.783 120.200 0.079 0.000 2.568 86 E HA -0.069 4.281 4.350 -0.001 0.000 0.262 86 E C -0.407 176.126 176.600 -0.113 0.000 0.961 86 E CA 0.976 57.231 56.400 -0.241 0.000 0.945 86 E CB 0.538 30.121 29.700 -0.196 0.000 0.924 86 E HN 0.473 nan 8.360 nan 0.000 0.467 87 T N 1.601 116.064 114.554 -0.152 0.000 2.910 87 T HA 0.250 4.600 4.350 -0.001 0.000 0.293 87 T C 0.302 174.957 174.700 -0.076 0.000 1.015 87 T CA -0.357 61.697 62.100 -0.078 0.000 1.094 87 T CB 0.940 69.762 68.868 -0.077 0.000 0.968 87 T HN 0.528 nan 8.240 nan 0.000 0.521 88 G N 1.034 109.809 108.800 -0.042 0.000 2.378 88 G HA2 0.399 4.358 3.960 -0.001 0.000 0.255 88 G HA3 0.399 4.358 3.960 -0.001 0.000 0.255 88 G C 0.699 175.578 174.900 -0.036 0.000 1.270 88 G CA 0.226 45.305 45.100 -0.034 0.000 0.876 88 G HN 1.525 nan 8.290 nan 0.000 0.521 89 S N -0.047 115.632 115.700 -0.036 0.000 2.931 89 S HA -0.242 4.227 4.470 -0.001 0.000 0.271 89 S C 0.638 175.207 174.600 -0.053 0.000 1.309 89 S CA 1.010 59.189 58.200 -0.036 0.000 1.181 89 S CB -2.110 61.074 63.200 -0.027 0.000 1.435 89 S HN 2.060 nan 8.310 nan 0.000 0.670 90 S N 1.607 117.257 115.700 -0.082 0.000 2.531 90 S HA 0.515 4.984 4.470 -0.001 0.000 0.279 90 S C -0.399 174.168 174.600 -0.055 0.000 1.305 90 S CA 0.275 58.411 58.200 -0.108 0.000 1.058 90 S CB 0.926 63.994 63.200 -0.220 0.000 0.899 90 S HN 0.652 nan 8.310 nan 0.000 0.493 91 K N 4.398 124.781 120.400 -0.028 0.000 2.581 91 K HA 0.145 4.464 4.320 -0.001 0.000 0.249 91 K C -1.560 175.069 176.600 0.048 0.000 0.966 91 K CA -0.732 55.565 56.287 0.017 0.000 0.811 91 K CB 1.012 33.516 32.500 0.007 0.000 1.223 91 K HN 0.775 nan 8.250 nan 0.000 0.438 92 Y N 6.169 126.453 120.300 -0.028 0.000 2.717 92 Y HA 0.085 4.634 4.550 -0.001 0.000 0.330 92 Y C -1.709 174.185 175.900 -0.010 0.000 1.217 92 Y CA -0.649 57.442 58.100 -0.014 0.000 1.506 92 Y CB 0.876 39.331 38.460 -0.008 0.000 1.268 92 Y HN 0.490 nan 8.280 nan 0.000 0.561 93 P HA 0.213 nan 4.420 nan 0.000 0.266 93 P C -1.482 175.630 177.300 -0.315 0.000 1.561 93 P CA -0.005 62.535 63.100 -0.933 0.000 1.089 93 P CB 0.020 31.165 31.700 -0.925 0.000 1.534 94 N N -0.050 118.551 118.700 -0.165 0.000 2.707 94 N HA 0.213 4.952 4.740 -0.001 0.000 0.235 94 N C -0.761 174.726 175.510 -0.039 0.000 1.028 94 N CA -0.276 52.728 53.050 -0.077 0.000 0.906 94 N CB 0.230 38.679 38.487 -0.065 0.000 1.131 94 N HN 0.013 nan 8.380 nan 0.000 0.509 95 c N 1.589 120.192 118.600 0.006 0.000 2.463 95 c HA 0.865 5.435 4.570 -0.001 0.000 0.380 95 c C 0.737 174.788 174.090 -0.065 0.000 1.264 95 c CA -0.362 55.962 56.329 -0.008 0.000 2.161 95 c CB -0.387 42.221 42.510 0.163 0.000 2.515 95 c HN 0.742 nan 8.230 nan 0.000 0.565 96 A N 2.400 125.035 122.820 -0.309 0.000 2.549 96 A HA 0.877 5.196 4.320 -0.001 0.000 0.297 96 A C -1.773 175.546 177.584 -0.441 0.000 1.061 96 A CA -0.370 51.551 52.037 -0.194 0.000 0.690 96 A CB 0.954 19.908 19.000 -0.077 0.000 1.287 96 A HN 0.780 nan 8.150 nan 0.000 0.402 97 Y N 0.085 120.402 120.300 0.028 0.000 2.588 97 Y HA 0.534 5.083 4.550 -0.001 0.000 0.343 97 Y C 0.093 176.018 175.900 0.042 0.000 1.065 97 Y CA -0.698 57.425 58.100 0.039 0.000 1.038 97 Y CB 2.227 40.717 38.460 0.051 0.000 1.297 97 Y HN 0.618 nan 8.280 nan 0.000 0.467 98 K N 1.161 121.697 120.400 0.226 0.000 2.185 98 K HA 0.506 4.825 4.320 -0.001 0.000 0.269 98 K C -0.992 175.711 176.600 0.172 0.000 0.987 98 K CA -0.462 55.914 56.287 0.149 0.000 0.865 98 K CB 1.438 34.002 32.500 0.107 0.000 1.090 98 K HN 0.672 nan 8.250 nan 0.000 0.450 99 T N 1.861 116.499 114.554 0.140 0.000 2.882 99 T HA 0.267 4.616 4.350 -0.001 0.000 0.287 99 T C -0.419 174.337 174.700 0.094 0.000 0.992 99 T CA -0.214 61.970 62.100 0.140 0.000 1.076 99 T CB 1.192 70.147 68.868 0.145 0.000 0.961 99 T HN 0.408 nan 8.240 nan 0.000 0.490 100 T N 3.975 118.581 114.554 0.086 0.000 2.890 100 T HA 0.301 4.650 4.350 -0.001 0.000 0.295 100 T C -0.284 174.437 174.700 0.035 0.000 0.993 100 T CA -0.791 61.341 62.100 0.053 0.000 0.979 100 T CB 1.284 70.185 68.868 0.055 0.000 0.967 100 T HN 0.489 nan 8.240 nan 0.000 0.441 101 Q N 1.539 121.341 119.800 0.004 0.000 2.340 101 Q HA 0.716 5.055 4.340 -0.001 0.000 0.249 101 Q C -0.300 175.699 176.000 -0.002 0.000 0.957 101 Q CA -0.601 55.190 55.803 -0.021 0.000 0.882 101 Q CB 1.399 30.101 28.738 -0.061 0.000 1.235 101 Q HN 0.808 nan 8.270 nan 0.000 0.439 102 A N 2.313 125.134 122.820 0.002 0.000 2.599 102 A HA 0.596 4.915 4.320 -0.001 0.000 0.290 102 A C -1.525 176.065 177.584 0.010 0.000 1.101 102 A CA -0.755 51.288 52.037 0.011 0.000 0.674 102 A CB 1.750 20.768 19.000 0.031 0.000 1.277 102 A HN 0.861 nan 8.150 nan 0.000 0.419 103 N N 0.206 118.905 118.700 -0.001 0.000 2.664 103 N HA 0.449 5.188 4.740 -0.001 0.000 0.268 103 N C -1.312 174.167 175.510 -0.050 0.000 1.222 103 N CA -0.261 52.781 53.050 -0.014 0.000 0.805 103 N CB 0.531 39.002 38.487 -0.027 0.000 1.399 103 N HN 0.613 nan 8.380 nan 0.000 0.547 104 K N 0.993 121.361 120.400 -0.053 0.000 2.499 104 K HA 0.361 4.681 4.320 -0.001 0.000 0.277 104 K C -1.222 175.297 176.600 -0.136 0.000 1.025 104 K CA -0.920 55.293 56.287 -0.123 0.000 0.900 104 K CB 1.389 33.883 32.500 -0.010 0.000 1.494 104 K HN 0.357 nan 8.250 nan 0.000 0.442 105 H N 1.384 120.492 119.070 0.064 0.000 2.582 105 H HA 0.254 4.809 4.556 -0.001 0.000 0.345 105 H C 0.113 175.469 175.328 0.046 0.000 1.104 105 H CA -0.144 55.936 56.048 0.053 0.000 1.390 105 H CB 0.614 30.398 29.762 0.037 0.000 1.461 105 H HN 0.493 nan 8.280 nan 0.000 0.551 106 I N -0.296 120.360 120.570 0.144 0.000 2.676 106 I HA 0.416 4.585 4.170 -0.001 0.000 0.309 106 I C -0.545 175.500 176.117 -0.121 0.000 0.990 106 I CA -1.019 60.294 61.300 0.022 0.000 1.168 106 I CB 1.204 39.249 38.000 0.075 0.000 1.343 106 I HN 0.197 nan 8.210 nan 0.000 0.482 107 I N 5.934 126.309 120.570 -0.324 0.000 2.428 107 I HA 0.296 4.465 4.170 -0.001 0.000 0.279 107 I C 0.035 175.893 176.117 -0.431 0.000 1.040 107 I CA -0.370 60.756 61.300 -0.290 0.000 1.171 107 I CB 1.329 39.202 38.000 -0.212 0.000 1.312 107 I HN 0.519 nan 8.210 nan 0.000 0.470 108 V N 2.538 122.282 119.914 -0.284 0.000 2.966 108 V HA 0.950 5.069 4.120 -0.001 0.000 0.317 108 V C 0.302 176.307 176.094 -0.148 0.000 1.070 108 V CA -0.868 61.297 62.300 -0.225 0.000 1.008 108 V CB 1.620 33.352 31.823 -0.152 0.000 1.070 108 V HN 0.644 nan 8.190 nan 0.000 0.457 109 A N 1.641 124.380 122.820 -0.134 0.000 2.288 109 A HA 0.726 5.045 4.320 -0.001 0.000 0.320 109 A C -0.053 177.382 177.584 -0.248 0.000 1.217 109 A CA -0.415 51.528 52.037 -0.156 0.000 0.840 109 A CB 0.260 19.205 19.000 -0.092 0.000 1.179 109 A HN 1.083 nan 8.150 nan 0.000 0.504 110 c N 1.029 119.484 118.600 -0.241 0.000 2.407 110 c HA 0.967 5.537 4.570 -0.001 0.000 0.366 110 c C 0.237 174.046 174.090 -0.468 0.000 1.213 110 c CA -0.437 55.579 56.329 -0.521 0.000 2.011 110 c CB 1.163 43.099 42.510 -0.957 0.000 2.306 110 c HN 0.992 nan 8.230 nan 0.000 0.527 111 E N -0.810 119.122 120.200 -0.447 0.000 2.389 111 E HA 0.462 4.811 4.350 -0.001 0.000 0.281 111 E C -0.352 176.319 176.600 0.119 0.000 1.111 111 E CA 0.345 56.751 56.400 0.011 0.000 0.869 111 E CB 1.416 31.089 29.700 -0.045 0.000 1.259 111 E HN 1.632 nan 8.360 nan 0.000 0.434 112 G N 2.265 111.189 108.800 0.208 0.000 2.804 112 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.230 112 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.230 112 G C -0.808 174.187 174.900 0.158 0.000 1.386 112 G CA -0.022 45.153 45.100 0.125 0.000 0.875 112 G HN 0.533 nan 8.290 nan 0.000 0.557 113 N N 0.816 119.561 118.700 0.076 0.000 2.296 113 N HA 0.563 5.302 4.740 -0.001 0.000 0.294 113 N C -1.676 173.855 175.510 0.035 0.000 1.033 113 N CA -0.944 52.140 53.050 0.056 0.000 0.839 113 N CB 1.425 39.923 38.487 0.018 0.000 1.395 113 N HN 0.652 nan 8.380 nan 0.000 0.479 114 P HA -0.025 nan 4.420 nan 0.000 0.270 114 P C -0.635 176.731 177.300 0.110 0.000 1.221 114 P CA 0.094 63.224 63.100 0.050 0.000 0.788 114 P CB 0.369 32.084 31.700 0.026 0.000 0.904 115 Y N 1.670 121.931 120.300 -0.064 0.000 2.620 115 Y HA 0.274 4.823 4.550 -0.001 0.000 0.352 115 Y C 0.242 176.075 175.900 -0.113 0.000 1.140 115 Y CA -0.766 57.285 58.100 -0.083 0.000 1.529 115 Y CB -0.688 37.715 38.460 -0.095 0.000 1.321 115 Y HN 0.100 nan 8.280 nan 0.000 0.501 116 V N 3.741 123.536 119.914 -0.198 0.000 2.919 116 V HA 0.697 4.816 4.120 -0.001 0.000 0.316 116 V C -2.669 173.160 176.094 -0.442 0.000 1.077 116 V CA -3.392 58.744 62.300 -0.274 0.000 0.977 116 V CB 1.723 33.450 31.823 -0.162 0.000 1.039 116 V HN 0.381 nan 8.190 nan 0.000 0.441 117 P HA 0.225 nan 4.420 nan 0.000 0.267 117 P C 0.151 176.913 177.300 -0.898 0.000 1.205 117 P CA 0.323 62.916 63.100 -0.845 0.000 0.765 117 P CB 1.367 32.282 31.700 -1.308 0.000 0.828 118 V N 2.513 122.065 119.914 -0.604 0.000 3.371 118 V HA 0.137 4.257 4.120 -0.001 0.000 0.246 118 V C -0.000 176.053 176.094 -0.068 0.000 1.303 118 V CA 0.895 62.996 62.300 -0.331 0.000 1.156 118 V CB 0.041 31.640 31.823 -0.374 0.000 0.929 118 V HN 0.549 nan 8.190 nan 0.000 0.459 119 H N -1.380 117.779 119.070 0.149 0.000 2.821 119 H HA 0.407 4.962 4.556 -0.001 0.000 0.373 119 H C -1.386 174.144 175.328 0.336 0.000 1.165 119 H CA -1.143 55.085 56.048 0.301 0.000 1.154 119 H CB 1.673 31.510 29.762 0.125 0.000 1.765 119 H HN 0.132 nan 8.280 nan 0.000 0.549 120 F N 1.228 121.318 119.950 0.233 0.000 2.405 120 F HA 0.151 4.678 4.527 -0.001 0.000 0.355 120 F C 0.848 176.633 175.800 -0.025 0.000 1.121 120 F CA -0.203 57.766 58.000 -0.052 0.000 1.112 120 F CB 0.777 39.358 39.000 -0.698 0.000 1.126 120 F HN 0.573 nan 8.300 nan 0.000 0.481 121 D N 3.307 123.497 120.400 -0.350 0.000 2.338 121 D HA 0.441 5.081 4.640 -0.001 0.000 0.224 121 D C -0.515 175.749 176.300 -0.060 0.000 0.967 121 D CA 0.878 54.801 54.000 -0.128 0.000 0.896 121 D CB 0.527 41.241 40.800 -0.143 0.000 1.028 121 D HN 0.612 nan 8.370 nan 0.000 0.493 122 A N -0.815 121.869 122.820 -0.228 0.000 2.567 122 A HA 0.550 4.869 4.320 -0.001 0.000 0.291 122 A C -1.288 176.302 177.584 0.010 0.000 1.048 122 A CA -0.382 51.661 52.037 0.011 0.000 0.661 122 A CB 0.848 19.833 19.000 -0.024 0.000 1.288 122 A HN 0.146 nan 8.150 nan 0.000 0.424 123 S N -0.227 115.573 115.700 0.167 0.000 2.566 123 S HA 0.920 5.389 4.470 -0.001 0.000 0.298 123 S C -0.649 174.016 174.600 0.108 0.000 1.083 123 S CA -0.495 57.802 58.200 0.162 0.000 0.978 123 S CB 1.596 64.950 63.200 0.256 0.000 1.073 123 S HN 1.655 nan 8.310 nan 0.000 0.491 124 V N 0.000 119.983 119.914 0.116 0.000 2.409 124 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 124 V CA 0.000 62.373 62.300 0.121 0.000 1.235 124 V CB 0.000 31.904 31.823 0.136 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556