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 1ymw_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KGPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.014 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 2.173 122.385 120.200 0.020 0.000 2.415 2 E HA -0.034 nan 4.350 nan 0.000 0.263 2 E C 0.088 176.707 176.600 0.033 0.000 0.995 2 E CA 0.118 56.533 56.400 0.025 0.000 0.915 2 E CB 0.819 30.533 29.700 0.025 0.000 0.951 2 E HN 0.068 8.438 8.360 0.018 0.000 0.449 3 T N -1.111 113.464 114.554 0.036 0.000 2.802 3 T HA 0.039 nan 4.350 nan 0.000 0.305 3 T C 0.399 175.134 174.700 0.057 0.000 1.053 3 T CA -1.226 60.898 62.100 0.040 0.000 1.058 3 T CB 2.003 70.893 68.868 0.036 0.000 0.988 3 T HN 0.011 8.271 8.240 0.033 0.000 0.539 4 A N 2.801 125.657 122.820 0.059 0.000 1.902 4 A HA -0.312 nan 4.320 nan 0.000 0.217 4 A C 1.118 178.774 177.584 0.119 0.000 1.181 4 A CA 3.062 55.151 52.037 0.087 0.000 0.623 4 A CB -0.627 18.413 19.000 0.067 0.000 0.818 4 A HN 0.616 8.793 8.150 0.046 0.000 0.443 5 A N -1.518 121.349 122.820 0.079 0.000 1.908 5 A HA -0.295 nan 4.320 nan 0.000 0.218 5 A C 1.863 179.536 177.584 0.148 0.000 1.181 5 A CA 2.484 54.573 52.037 0.086 0.000 0.627 5 A CB -0.968 18.049 19.000 0.029 0.000 0.818 5 A HN -0.082 8.099 8.150 0.052 0.000 0.445 6 A N -2.193 120.689 122.820 0.103 0.000 1.930 6 A HA -0.279 nan 4.320 nan 0.000 0.217 6 A C 1.812 179.454 177.584 0.096 0.000 1.175 6 A CA 2.981 55.072 52.037 0.091 0.000 0.627 6 A CB -0.761 18.272 19.000 0.056 0.000 0.815 6 A HN -0.358 7.839 8.150 0.078 0.000 0.443 7 K N -0.550 119.911 120.400 0.102 0.000 2.097 7 K HA -0.293 nan 4.320 nan 0.000 0.205 7 K C 1.908 178.560 176.600 0.086 0.000 1.050 7 K CA 2.944 59.275 56.287 0.074 0.000 0.938 7 K CB -0.027 32.522 32.500 0.082 0.000 0.718 7 K HN -0.348 7.883 8.250 0.106 0.083 0.442 8 F N 0.294 120.278 119.950 0.057 0.000 2.102 8 F HA -0.427 nan 4.527 nan 0.000 0.298 8 F C 1.448 177.294 175.800 0.077 0.000 1.105 8 F CA 3.728 61.803 58.000 0.125 0.000 1.239 8 F CB 0.192 39.273 39.000 0.134 0.000 0.991 8 F HN 0.036 8.532 8.300 0.327 0.000 0.474 9 E N -1.151 119.198 120.200 0.249 0.000 2.051 9 E HA -0.509 nan 4.350 nan 0.000 0.192 9 E C 2.420 179.008 176.600 -0.021 0.000 0.991 9 E CA 3.324 59.803 56.400 0.131 0.000 0.799 9 E CB -0.429 29.363 29.700 0.153 0.000 0.748 9 E HN -0.347 8.215 8.360 0.337 0.000 0.449 10 R N -0.571 119.910 120.500 -0.031 0.000 2.081 10 R HA -0.354 nan 4.340 nan 0.000 0.235 10 R C 2.753 178.975 176.300 -0.130 0.000 1.131 10 R CA 3.253 59.322 56.100 -0.053 0.000 0.960 10 R CB -0.067 30.209 30.300 -0.040 0.000 0.856 10 R HN -0.089 8.185 8.270 0.007 0.000 0.436 11 Q N -2.730 116.870 119.800 -0.334 0.000 2.187 11 Q HA -0.181 nan 4.340 nan 0.000 0.199 11 Q C 1.883 177.209 176.000 -1.122 0.000 0.957 11 Q CA 2.743 58.121 55.803 -0.707 0.000 0.857 11 Q CB 0.640 28.824 28.738 -0.923 0.000 0.929 11 Q HN 0.057 8.152 8.270 -0.292 0.000 0.453 12 H N -6.499 112.221 119.070 -0.584 0.000 2.893 12 H HA 0.262 nan 4.556 nan 0.000 0.270 12 H C -1.289 173.848 175.328 -0.317 0.000 1.095 12 H CA -0.450 55.176 56.048 -0.703 0.000 1.186 12 H CB 2.626 31.691 29.762 -1.160 0.000 1.562 12 H HN 0.020 7.903 8.280 -0.662 0.000 0.536 13 M N 0.155 119.730 119.600 -0.042 0.000 2.238 13 M HA 0.440 nan 4.480 nan 0.000 0.350 13 M C -1.821 174.537 176.300 0.097 0.000 1.138 13 M CA -1.465 53.867 55.300 0.055 0.000 1.040 13 M CB 0.537 33.183 32.600 0.076 0.000 1.639 13 M HN -0.274 7.967 8.290 -0.082 0.000 0.451 14 D N 3.968 124.410 120.400 0.069 0.000 2.472 14 D HA 0.247 nan 4.640 nan 0.000 0.248 14 D C -0.529 175.851 176.300 0.133 0.000 1.271 14 D CA -0.690 53.353 54.000 0.073 0.000 0.888 14 D CB 0.549 41.390 40.800 0.068 0.000 1.337 14 D HN 0.303 8.696 8.370 0.038 0.000 0.526 15 S N 3.714 119.470 115.700 0.094 0.000 2.603 15 S HA 0.063 nan 4.470 nan 0.000 0.220 15 S C 0.445 175.091 174.600 0.077 0.000 0.967 15 S CA 1.544 59.799 58.200 0.093 0.000 0.920 15 S CB 0.023 63.264 63.200 0.068 0.000 0.773 15 S HN 0.160 8.512 8.310 0.071 0.000 0.529 16 S N -0.091 115.653 115.700 0.073 0.000 2.489 16 S HA -0.005 nan 4.470 nan 0.000 0.228 16 S C -0.633 173.986 174.600 0.032 0.000 0.995 16 S CA 1.237 59.462 58.200 0.042 0.000 0.934 16 S CB 0.545 63.760 63.200 0.025 0.000 0.771 16 S HN -0.281 8.180 8.310 0.085 -0.099 0.522 17 T N -4.355 110.227 114.554 0.046 0.000 2.831 17 T HA 0.351 nan 4.350 nan 0.000 0.287 17 T C -0.765 173.887 174.700 -0.080 0.000 1.070 17 T CA -1.891 60.183 62.100 -0.044 0.000 1.010 17 T CB 2.608 71.406 68.868 -0.116 0.000 1.264 17 T HN -0.827 7.448 8.240 0.116 0.035 0.532 18 S N -0.746 114.846 115.700 -0.180 0.000 2.540 18 S HA 0.109 nan 4.470 nan 0.000 0.222 18 S C -1.021 173.381 174.600 -0.330 0.000 1.008 18 S CA 0.338 58.448 58.200 -0.151 0.000 0.939 18 S CB 1.151 64.301 63.200 -0.083 0.000 0.865 18 S HN 0.271 8.466 8.310 -0.191 0.000 0.499 19 A N -0.347 122.081 122.820 -0.652 0.000 2.581 19 A HA 0.085 nan 4.320 nan 0.000 0.294 19 A C -2.166 174.951 177.584 -0.779 0.000 1.035 19 A CA -0.159 51.448 52.037 -0.717 0.000 0.684 19 A CB 2.047 20.867 19.000 -0.300 0.000 1.282 19 A HN -0.861 6.929 8.150 -0.600 0.000 0.417 20 A N -0.296 122.082 122.820 -0.737 0.000 2.563 20 A HA -0.167 nan 4.320 nan 0.000 0.256 20 A C 0.665 178.014 177.584 -0.391 0.000 1.056 20 A CA 1.098 52.661 52.037 -0.790 0.000 0.775 20 A CB -0.234 18.478 19.000 -0.480 0.000 0.973 20 A HN 0.221 8.045 8.150 -0.543 0.000 0.516 21 S N 2.882 118.416 115.700 -0.275 0.000 2.387 21 S HA -0.154 nan 4.470 nan 0.000 0.226 21 S C 0.226 174.800 174.600 -0.043 0.000 1.026 21 S CA 2.138 60.273 58.200 -0.110 0.000 0.972 21 S CB 0.202 63.381 63.200 -0.036 0.000 0.814 21 S HN 0.509 8.633 8.310 -0.309 0.000 0.477 22 S N -1.377 114.329 115.700 0.011 0.000 2.776 22 S HA 0.266 nan 4.470 nan 0.000 0.292 22 S C -0.378 174.261 174.600 0.064 0.000 1.187 22 S CA -1.290 56.928 58.200 0.030 0.000 0.834 22 S CB 1.782 65.005 63.200 0.039 0.000 1.199 22 S HN -0.640 7.702 8.310 0.053 0.000 0.514 23 S N -1.263 114.471 115.700 0.058 0.000 2.562 23 S HA -0.094 nan 4.470 nan 0.000 0.221 23 S C 0.434 175.092 174.600 0.098 0.000 0.975 23 S CA 1.642 59.886 58.200 0.074 0.000 0.918 23 S CB -0.190 63.041 63.200 0.051 0.000 0.772 23 S HN 0.309 8.644 8.310 0.041 0.000 0.531 24 N N -0.477 118.277 118.700 0.091 0.000 2.280 24 N HA -0.015 nan 4.740 nan 0.000 0.192 24 N C 0.355 175.911 175.510 0.076 0.000 1.109 24 N CA -0.153 52.943 53.050 0.076 0.000 0.855 24 N CB 0.946 39.458 38.487 0.042 0.000 0.974 24 N HN -0.718 7.655 8.380 0.081 0.055 0.482 25 Y N 2.577 122.869 120.300 -0.012 0.000 2.069 25 Y HA -0.520 nan 4.550 nan 0.000 0.278 25 Y C 1.432 177.297 175.900 -0.059 0.000 1.175 25 Y CA 4.690 62.763 58.100 -0.046 0.000 1.134 25 Y CB -0.152 38.284 38.460 -0.040 0.000 0.965 25 Y HN -0.653 7.584 8.280 0.220 0.175 0.498 26 c N -2.388 116.243 118.600 0.051 0.000 2.425 26 c HA -0.445 nan 4.570 nan 0.000 0.277 26 c C 2.193 176.202 174.090 -0.135 0.000 1.280 26 c CA 4.338 60.626 56.329 -0.069 0.000 1.744 26 c CB -1.900 40.677 42.510 0.111 0.000 1.989 26 c HN -0.196 8.181 8.230 0.244 0.000 0.491 27 N N -0.932 117.785 118.700 0.029 0.000 2.069 27 N HA -0.336 nan 4.740 nan 0.000 0.191 27 N C 1.948 177.429 175.510 -0.049 0.000 1.031 27 N CA 3.265 56.365 53.050 0.083 0.000 0.852 27 N CB -0.753 37.791 38.487 0.094 0.000 1.018 27 N HN -0.059 8.367 8.380 0.077 0.000 0.423 28 Q N 0.221 119.942 119.800 -0.132 0.000 2.016 28 Q HA -0.256 nan 4.340 nan 0.000 0.200 28 Q C 2.327 178.160 176.000 -0.279 0.000 0.978 28 Q CA 3.065 58.760 55.803 -0.180 0.000 0.833 28 Q CB 0.107 28.731 28.738 -0.188 0.000 0.895 28 Q HN -0.252 7.942 8.270 -0.126 0.000 0.427 29 M N -0.335 118.968 119.600 -0.495 0.000 2.159 29 M HA -0.290 nan 4.480 nan 0.000 0.263 29 M C 2.703 178.803 176.300 -0.333 0.000 1.063 29 M CA 2.521 57.445 55.300 -0.627 0.000 1.110 29 M CB -0.574 31.255 32.600 -1.286 0.000 1.374 29 M HN 0.336 8.266 8.290 -0.599 0.000 0.411 30 M N -3.123 116.328 119.600 -0.249 0.000 2.296 30 M HA -0.263 nan 4.480 nan 0.000 0.265 30 M C 1.682 177.927 176.300 -0.091 0.000 1.064 30 M CA 1.914 57.112 55.300 -0.170 0.000 1.109 30 M CB -1.616 30.706 32.600 -0.463 0.000 1.396 30 M HN 0.161 8.264 8.290 -0.313 0.000 0.430 31 K N 0.639 120.985 120.400 -0.090 0.000 2.044 31 K HA -0.217 nan 4.320 nan 0.000 0.204 31 K C 3.026 179.587 176.600 -0.064 0.000 1.049 31 K CA 3.156 59.414 56.287 -0.049 0.000 0.945 31 K CB -0.163 32.313 32.500 -0.039 0.000 0.724 31 K HN -0.497 7.547 8.250 -0.127 0.130 0.440 32 S N 1.201 116.839 115.700 -0.103 0.000 2.400 32 S HA -0.234 nan 4.470 nan 0.000 0.232 32 S C 1.556 176.107 174.600 -0.082 0.000 1.025 32 S CA 2.818 60.956 58.200 -0.103 0.000 0.993 32 S CB 0.014 63.122 63.200 -0.153 0.000 0.808 32 S HN -0.118 8.110 8.310 -0.137 0.000 0.478 33 R N -2.300 118.156 120.500 -0.074 0.000 2.388 33 R HA 0.260 nan 4.340 nan 0.000 0.247 33 R C -1.262 175.019 176.300 -0.033 0.000 0.931 33 R CA -2.356 53.722 56.100 -0.036 0.000 1.082 33 R CB -0.774 29.546 30.300 0.034 0.000 1.135 33 R HN -0.592 7.597 8.270 -0.088 0.028 0.525 34 N N -1.926 116.754 118.700 -0.034 0.000 2.725 34 N HA -0.353 nan 4.740 nan 0.000 0.251 34 N C -0.004 175.492 175.510 -0.024 0.000 1.031 34 N CA 1.587 54.623 53.050 -0.025 0.000 0.720 34 N CB -2.141 36.333 38.487 -0.021 0.000 0.930 34 N HN -0.163 7.986 8.380 -0.041 0.206 0.543 35 L N -4.515 116.692 121.223 -0.027 0.000 2.728 35 L HA 0.172 nan 4.340 nan 0.000 0.238 35 L C -0.219 176.662 176.870 0.018 0.000 1.143 35 L CA 0.455 55.278 54.840 -0.029 0.000 0.937 35 L CB -0.734 41.278 42.059 -0.078 0.000 1.225 35 L HN 0.193 8.405 8.230 -0.028 0.000 0.507 36 T N -8.351 106.221 114.554 0.031 0.000 3.200 36 T HA 0.138 nan 4.350 nan 0.000 0.284 36 T C 0.811 175.533 174.700 0.037 0.000 1.009 36 T CA -0.546 61.593 62.100 0.064 0.000 0.907 36 T CB -0.691 68.235 68.868 0.096 0.000 1.120 36 T HN -0.071 8.112 8.240 0.013 0.065 0.534 37 K N 2.491 122.903 120.400 0.020 0.000 1.969 37 K HA -0.263 nan 4.320 nan 0.000 0.223 37 K C 0.516 177.124 176.600 0.014 0.000 1.048 37 K CA 2.433 58.727 56.287 0.012 0.000 0.983 37 K CB -0.255 32.249 32.500 0.006 0.000 0.738 37 K HN -0.055 8.139 8.250 0.015 0.065 0.446 38 D N -3.169 117.239 120.400 0.014 0.000 2.368 38 D HA 0.024 nan 4.640 nan 0.000 0.218 38 D C -0.840 175.469 176.300 0.015 0.000 1.112 38 D CA 0.316 54.323 54.000 0.012 0.000 0.834 38 D CB 0.437 41.243 40.800 0.010 0.000 0.953 38 D HN -0.013 8.366 8.370 0.014 0.000 0.505 39 R N -2.548 117.965 120.500 0.022 0.000 3.321 39 R HA -0.048 nan 4.340 nan 0.000 0.271 39 R C -2.469 173.858 176.300 0.046 0.000 0.994 39 R CA -0.065 56.050 56.100 0.025 0.000 0.920 39 R CB 1.199 31.512 30.300 0.022 0.000 1.271 39 R HN -0.761 7.453 8.270 0.026 0.072 0.531 40 c N 2.741 121.370 118.600 0.048 0.000 2.442 40 c HA 0.210 nan 4.570 nan 0.000 0.362 40 c C 0.297 174.465 174.090 0.130 0.000 1.242 40 c CA -1.251 55.140 56.329 0.103 0.000 1.741 40 c CB -1.488 41.031 42.510 0.016 0.000 2.378 40 c HN 0.520 8.765 8.230 0.024 0.000 0.549 41 K N 8.768 129.267 120.400 0.165 0.000 2.453 41 K HA -0.067 nan 4.320 nan 0.000 0.280 41 K C -1.212 175.510 176.600 0.203 0.000 1.045 41 K CA -0.703 55.657 56.287 0.121 0.000 1.059 41 K CB 0.468 32.997 32.500 0.048 0.000 0.901 41 K HN -0.188 8.162 8.250 0.168 0.000 0.475 42 P HA -0.152 nan 4.420 nan 0.000 0.215 42 P C -1.684 175.721 177.300 0.175 0.000 1.153 42 P CA 1.654 64.832 63.100 0.129 0.000 0.853 42 P CB 0.364 32.104 31.700 0.067 0.000 0.788 43 V N -3.655 116.330 119.914 0.117 0.000 2.888 43 V HA 0.410 nan 4.120 nan 0.000 0.309 43 V C -2.853 173.233 176.094 -0.013 0.000 1.114 43 V CA -1.989 60.359 62.300 0.080 0.000 0.940 43 V CB 3.351 35.215 31.823 0.068 0.000 1.021 43 V HN -0.683 7.560 8.190 0.088 0.000 0.426 44 N N 5.317 123.956 118.700 -0.101 0.000 2.431 44 N HA 0.236 nan 4.740 nan 0.000 0.275 44 N C -2.576 172.696 175.510 -0.397 0.000 1.091 44 N CA 0.598 53.477 53.050 -0.284 0.000 0.922 44 N CB 4.062 42.273 38.487 -0.461 0.000 1.666 44 N HN 0.326 8.669 8.380 -0.060 0.000 0.484 45 T N 6.030 120.269 114.554 -0.525 0.000 2.797 45 T HA 0.626 nan 4.350 nan 0.000 0.279 45 T C -1.380 172.875 174.700 -0.743 0.000 0.991 45 T CA -0.180 61.551 62.100 -0.614 0.000 0.979 45 T CB 1.014 69.305 68.868 -0.962 0.000 0.943 45 T HN -0.052 7.921 8.240 -0.445 0.000 0.444 46 F N 5.234 124.986 119.950 -0.329 0.000 2.458 46 F HA 0.641 nan 4.527 nan 0.000 0.336 46 F C -1.266 174.236 175.800 -0.497 0.000 1.114 46 F CA -1.282 56.514 58.000 -0.340 0.000 0.987 46 F CB 2.690 41.590 39.000 -0.166 0.000 1.130 46 F HN 0.770 9.020 8.300 -0.084 0.000 0.458 47 V N 3.223 122.996 119.914 -0.235 0.000 2.370 47 V HA 0.325 nan 4.120 nan 0.000 0.279 47 V C -0.461 175.481 176.094 -0.253 0.000 1.029 47 V CA -1.012 61.154 62.300 -0.222 0.000 0.870 47 V CB 0.491 32.306 31.823 -0.014 0.000 0.984 47 V HN 1.079 9.089 8.190 -0.121 0.108 0.451 48 H N 7.920 127.021 119.070 0.052 0.000 2.588 48 H HA 0.365 nan 4.556 nan 0.000 0.223 48 H C -1.030 174.317 175.328 0.031 0.000 1.804 48 H CA -1.570 54.495 56.048 0.029 0.000 1.269 48 H CB -1.724 28.028 29.762 -0.017 0.000 1.670 48 H HN 0.677 8.752 8.280 -0.169 0.104 0.539 49 E N -0.411 119.853 120.200 0.108 0.000 2.446 49 E HA 0.227 nan 4.350 nan 0.000 0.276 49 E C -1.246 175.402 176.600 0.080 0.000 0.969 49 E CA -2.016 54.437 56.400 0.088 0.000 0.800 49 E CB 3.713 33.460 29.700 0.079 0.000 1.341 49 E HN -0.735 7.609 8.360 0.081 0.064 0.460 50 S N -0.340 115.400 115.700 0.067 0.000 2.579 50 S HA -0.014 nan 4.470 nan 0.000 0.275 50 S C 1.526 176.168 174.600 0.071 0.000 1.345 50 S CA 0.063 58.300 58.200 0.061 0.000 1.031 50 S CB 1.649 64.877 63.200 0.048 0.000 0.892 50 S HN 0.529 8.876 8.310 0.061 0.000 0.529 51 L N 2.849 124.115 121.223 0.071 0.000 2.042 51 L HA -0.313 nan 4.340 nan 0.000 0.210 51 L C 1.266 178.173 176.870 0.062 0.000 1.076 51 L CA 3.047 57.937 54.840 0.084 0.000 0.749 51 L CB -0.618 41.486 42.059 0.076 0.000 0.893 51 L HN 0.451 8.719 8.230 0.064 0.000 0.432 52 A N -2.729 120.118 122.820 0.044 0.000 1.908 52 A HA -0.328 nan 4.320 nan 0.000 0.218 52 A C 2.408 180.007 177.584 0.026 0.000 1.181 52 A CA 3.171 55.225 52.037 0.029 0.000 0.627 52 A CB -1.337 17.678 19.000 0.026 0.000 0.818 52 A HN 0.205 8.374 8.150 0.045 0.008 0.445 53 D N -1.612 118.811 120.400 0.038 0.000 2.144 53 D HA -0.191 nan 4.640 nan 0.000 0.200 53 D C 2.246 178.568 176.300 0.035 0.000 0.978 53 D CA 3.065 57.088 54.000 0.037 0.000 0.833 53 D CB -0.039 40.790 40.800 0.049 0.000 0.961 53 D HN -0.441 7.867 8.370 0.045 0.088 0.470 54 V N -0.598 119.352 119.914 0.060 0.000 2.379 54 V HA -0.264 nan 4.120 nan 0.000 0.245 54 V C 2.627 178.719 176.094 -0.002 0.000 1.044 54 V CA 3.555 65.900 62.300 0.076 0.000 1.036 54 V CB -0.325 31.606 31.823 0.180 0.000 0.664 54 V HN -0.460 7.774 8.190 0.073 0.000 0.453 55 Q N -0.490 119.301 119.800 -0.015 0.000 2.170 55 Q HA -0.327 nan 4.340 nan 0.000 0.203 55 Q C 2.445 178.385 176.000 -0.099 0.000 0.976 55 Q CA 3.048 58.804 55.803 -0.079 0.000 0.858 55 Q CB -0.329 28.381 28.738 -0.047 0.000 0.907 55 Q HN 0.411 8.693 8.270 0.020 0.000 0.433 56 A N -0.579 122.203 122.820 -0.063 0.000 2.070 56 A HA -0.146 nan 4.320 nan 0.000 0.220 56 A C 1.840 179.344 177.584 -0.133 0.000 1.159 56 A CA 2.657 54.650 52.037 -0.074 0.000 0.656 56 A CB -0.662 18.320 19.000 -0.031 0.000 0.800 56 A HN -0.281 7.732 8.150 -0.032 0.117 0.453 57 V N -1.313 118.520 119.914 -0.135 0.000 2.594 57 V HA -0.351 nan 4.120 nan 0.000 0.253 57 V C 1.794 177.727 176.094 -0.269 0.000 1.069 57 V CA 3.414 65.612 62.300 -0.170 0.000 1.082 57 V CB -1.108 30.658 31.823 -0.094 0.000 0.680 57 V HN -0.370 7.594 8.190 -0.098 0.167 0.469 58 c N -2.355 116.031 118.600 -0.356 0.000 2.485 58 c HA -0.192 nan 4.570 nan 0.000 0.283 58 c C 0.406 174.032 174.090 -0.774 0.000 1.478 58 c CA 1.789 57.711 56.329 -0.678 0.000 1.741 58 c CB -2.332 39.899 42.510 -0.464 0.000 1.675 58 c HN -0.454 7.580 8.230 -0.266 0.036 0.573 59 S N -4.008 111.437 115.700 -0.424 0.000 2.730 59 S HA 0.185 nan 4.470 nan 0.000 0.244 59 S C -0.280 174.229 174.600 -0.152 0.000 1.022 59 S CA -0.528 57.529 58.200 -0.238 0.000 1.014 59 S CB 1.030 64.164 63.200 -0.111 0.000 0.963 59 S HN -0.347 7.575 8.310 -0.328 0.190 0.540 60 Q N 1.069 120.723 119.800 -0.244 0.000 3.028 60 Q HA 0.181 nan 4.340 nan 0.000 0.204 60 Q C -0.665 175.297 176.000 -0.063 0.000 1.155 60 Q CA -0.251 55.273 55.803 -0.465 0.000 0.447 60 Q CB 1.258 29.435 28.738 -0.935 0.000 5.412 60 Q HN -0.265 7.630 8.270 -0.311 0.189 0.322 61 K N 1.089 121.414 120.400 -0.125 0.000 2.363 61 K HA -0.109 nan 4.320 nan 0.000 0.289 61 K C -0.982 175.658 176.600 0.066 0.000 1.063 61 K CA -0.789 55.575 56.287 0.129 0.000 0.967 61 K CB -0.126 32.464 32.500 0.151 0.000 0.987 61 K HN -0.335 7.654 8.250 -0.435 0.000 0.473 62 N N 5.269 123.968 118.700 -0.001 0.000 2.442 62 N HA 0.085 nan 4.740 nan 0.000 0.265 62 N C -0.963 174.389 175.510 -0.263 0.000 1.138 62 N CA 0.509 53.320 53.050 -0.399 0.000 0.956 62 N CB 0.752 39.084 38.487 -0.258 0.000 1.067 62 N HN 0.126 8.567 8.380 0.101 0.000 0.474 63 V N 1.719 121.439 119.914 -0.323 0.000 3.040 63 V HA 0.486 nan 4.120 nan 0.000 0.312 63 V C -1.976 174.008 176.094 -0.184 0.000 1.115 63 V CA -2.679 59.508 62.300 -0.188 0.000 0.998 63 V CB 4.115 35.857 31.823 -0.134 0.000 1.042 63 V HN 0.432 8.209 8.190 -0.488 0.120 0.433 64 A N 0.357 123.105 122.820 -0.120 0.000 2.425 64 A HA 0.396 nan 4.320 nan 0.000 0.242 64 A C -0.190 177.341 177.584 -0.090 0.000 1.077 64 A CA 0.061 52.040 52.037 -0.097 0.000 0.781 64 A CB 0.417 19.377 19.000 -0.066 0.000 1.020 64 A HN 0.146 8.236 8.150 -0.099 0.000 0.494 65 c N 0.604 119.160 118.600 -0.074 0.000 2.382 65 c HA 0.187 nan 4.570 nan 0.000 0.363 65 c C 1.832 175.899 174.090 -0.039 0.000 1.213 65 c CA -0.186 56.109 56.329 -0.058 0.000 2.363 65 c CB 0.844 43.327 42.510 -0.045 0.000 2.397 65 c HN 0.595 8.673 8.230 -0.068 0.111 0.573 66 K N 4.144 124.528 120.400 -0.026 0.000 2.059 66 K HA -0.422 nan 4.320 nan 0.000 0.212 66 K C 1.159 177.750 176.600 -0.014 0.000 1.050 66 K CA 2.979 59.257 56.287 -0.014 0.000 0.927 66 K CB -0.139 32.363 32.500 0.004 0.000 0.714 66 K HN 0.278 8.732 8.250 -0.026 -0.220 0.447 67 N N -2.998 115.692 118.700 -0.016 0.000 2.575 67 N HA -0.051 nan 4.740 nan 0.000 0.192 67 N C 0.850 176.346 175.510 -0.023 0.000 1.200 67 N CA -0.264 52.773 53.050 -0.020 0.000 0.897 67 N CB -0.593 37.876 38.487 -0.031 0.000 0.990 67 N HN -0.182 8.185 8.380 -0.015 0.004 0.449 68 G N -1.768 107.017 108.800 -0.026 0.000 2.159 68 G HA2 -0.471 nan 3.960 nan 0.000 0.256 68 G HA3 -0.471 nan 3.960 nan 0.000 0.256 68 G C -0.238 174.643 174.900 -0.031 0.000 0.977 68 G CA 0.068 45.152 45.100 -0.027 0.000 0.652 68 G HN 0.230 8.268 8.290 -0.026 0.236 0.531 69 Q N -1.010 118.770 119.800 -0.034 0.000 2.443 69 Q HA 0.086 nan 4.340 nan 0.000 0.232 69 Q C 0.156 176.127 176.000 -0.048 0.000 1.026 69 Q CA -0.095 55.688 55.803 -0.034 0.000 0.924 69 Q CB 0.960 29.679 28.738 -0.032 0.000 1.256 69 Q HN 0.201 8.766 8.270 -0.034 -0.316 0.519 70 T N -5.232 109.296 114.554 -0.043 0.000 3.174 70 T HA 0.203 nan 4.350 nan 0.000 0.269 70 T C -0.315 174.328 174.700 -0.094 0.000 1.017 70 T CA -0.482 61.575 62.100 -0.072 0.000 0.899 70 T CB -0.625 68.211 68.868 -0.053 0.000 1.077 70 T HN 0.390 8.615 8.240 -0.025 0.000 0.552 71 N N -0.883 117.786 118.700 -0.051 0.000 2.320 71 N HA 0.073 nan 4.740 nan 0.000 0.237 71 N C -1.137 174.333 175.510 -0.067 0.000 1.129 71 N CA -1.331 51.730 53.050 0.019 0.000 0.854 71 N CB -0.546 38.014 38.487 0.123 0.000 1.083 71 N HN -0.135 8.223 8.380 -0.037 0.000 0.504 72 c N -0.618 117.837 118.600 -0.243 0.000 2.364 72 c HA 0.688 nan 4.570 nan 0.000 0.356 72 c C -1.359 172.414 174.090 -0.527 0.000 1.201 72 c CA 0.497 56.691 56.329 -0.224 0.000 2.227 72 c CB 1.392 43.807 42.510 -0.158 0.000 2.387 72 c HN -0.575 7.417 8.230 -0.251 0.087 0.546 73 Y N 0.250 120.489 120.300 -0.101 0.000 2.492 73 Y HA 0.316 nan 4.550 nan 0.000 0.346 73 Y C -2.455 173.370 175.900 -0.126 0.000 0.997 73 Y CA -1.153 56.885 58.100 -0.103 0.000 1.025 73 Y CB 4.222 42.615 38.460 -0.112 0.000 1.263 73 Y HN 0.995 9.290 8.280 0.025 0.000 0.454 74 Q N 2.690 122.495 119.800 0.009 0.000 2.322 74 Q HA 0.572 nan 4.340 nan 0.000 0.265 74 Q C -0.813 175.174 176.000 -0.023 0.000 0.985 74 Q CA -2.712 53.081 55.803 -0.018 0.000 0.849 74 Q CB 3.326 32.043 28.738 -0.035 0.000 1.274 74 Q HN 0.926 9.087 8.270 0.014 0.117 0.449 75 S N 6.331 122.043 115.700 0.021 0.000 2.549 75 S HA -0.111 nan 4.470 nan 0.000 0.286 75 S C 1.356 176.073 174.600 0.194 0.000 1.314 75 S CA 0.492 58.708 58.200 0.027 0.000 1.062 75 S CB 0.627 63.878 63.200 0.084 0.000 0.865 75 S HN 0.525 8.857 8.310 0.037 0.000 0.498 76 Y N 3.706 124.097 120.300 0.152 0.000 2.242 76 Y HA -0.303 nan 4.550 nan 0.000 0.291 76 Y C 0.401 176.448 175.900 0.245 0.000 1.137 76 Y CA 2.004 60.196 58.100 0.153 0.000 1.181 76 Y CB -0.180 38.336 38.460 0.092 0.000 0.989 76 Y HN 0.547 9.157 8.280 -0.093 -0.385 0.527 77 S N -2.893 113.005 115.700 0.330 0.000 2.704 77 S HA 0.112 nan 4.470 nan 0.000 0.305 77 S C -0.272 174.273 174.600 -0.092 0.000 1.107 77 S CA -1.098 57.193 58.200 0.150 0.000 0.993 77 S CB 2.548 65.807 63.200 0.098 0.000 1.110 77 S HN -0.439 8.036 8.310 0.274 0.000 0.534 78 T N -5.458 108.904 114.554 -0.319 0.000 2.882 78 T HA 0.193 nan 4.350 nan 0.000 0.287 78 T C -0.709 173.922 174.700 -0.115 0.000 1.014 78 T CA -0.733 61.136 62.100 -0.386 0.000 1.049 78 T CB 0.721 69.383 68.868 -0.344 0.000 1.001 78 T HN 0.081 8.180 8.240 -0.235 0.000 0.525 79 M N 0.464 120.031 119.600 -0.055 0.000 2.619 79 M HA 0.315 nan 4.480 nan 0.000 0.297 79 M C -1.518 174.804 176.300 0.036 0.000 1.229 79 M CA -1.133 54.176 55.300 0.015 0.000 0.860 79 M CB 5.150 37.782 32.600 0.052 0.000 1.741 79 M HN 0.753 8.877 8.290 -0.067 0.125 0.462 80 S N 1.018 116.758 115.700 0.068 0.000 2.505 80 S HA 0.591 nan 4.470 nan 0.000 0.276 80 S C -1.081 173.620 174.600 0.168 0.000 1.274 80 S CA 0.021 58.288 58.200 0.112 0.000 1.053 80 S CB 0.266 63.538 63.200 0.120 0.000 0.919 80 S HN 0.276 8.968 8.310 0.071 -0.340 0.490 81 I N 1.075 121.738 120.570 0.155 0.000 3.191 81 I HA 0.997 nan 4.170 nan 0.000 0.313 81 I C -2.110 174.073 176.117 0.110 0.000 1.193 81 I CA -1.906 59.423 61.300 0.049 0.000 0.968 81 I CB 4.530 42.533 38.000 0.006 0.000 1.262 81 I HN 0.695 8.982 8.210 0.128 0.000 0.456 82 T N 2.908 117.497 114.554 0.058 0.000 2.881 82 T HA 0.470 nan 4.350 nan 0.000 0.291 82 T C -2.457 172.306 174.700 0.105 0.000 0.990 82 T CA 0.103 62.281 62.100 0.130 0.000 0.976 82 T CB 1.923 70.907 68.868 0.194 0.000 0.970 82 T HN 0.707 8.907 8.240 -0.066 0.000 0.438 83 D N 6.188 126.633 120.400 0.075 0.000 2.225 83 D HA 0.537 nan 4.640 nan 0.000 0.248 83 D C -1.522 174.838 176.300 0.101 0.000 1.096 83 D CA -1.350 52.677 54.000 0.044 0.000 0.863 83 D CB 2.359 43.186 40.800 0.045 0.000 1.156 83 D HN 0.419 8.832 8.370 0.072 0.000 0.450 84 c N 6.052 124.696 118.600 0.074 0.000 2.319 84 c HA 0.653 nan 4.570 nan 0.000 0.323 84 c C -1.398 172.795 174.090 0.173 0.000 1.277 84 c CA -1.372 55.025 56.329 0.114 0.000 1.517 84 c CB 1.021 43.516 42.510 -0.024 0.000 2.206 84 c HN 0.677 8.904 8.230 -0.005 0.000 0.486 85 R N 2.382 123.050 120.500 0.281 0.000 2.513 85 R HA 0.600 nan 4.340 nan 0.000 0.301 85 R C -1.627 174.823 176.300 0.249 0.000 0.968 85 R CA -1.872 54.375 56.100 0.246 0.000 0.872 85 R CB 3.321 33.699 30.300 0.129 0.000 1.177 85 R HN 0.419 8.860 8.270 0.284 0.000 0.444 86 E N 4.756 125.020 120.200 0.107 0.000 2.398 86 E HA 0.056 nan 4.350 nan 0.000 0.263 86 E C -0.465 176.054 176.600 -0.135 0.000 1.046 86 E CA 0.367 56.592 56.400 -0.292 0.000 0.908 86 E CB 1.356 30.865 29.700 -0.319 0.000 0.963 86 E HN 0.186 8.651 8.360 0.176 0.000 0.431 87 T N 1.143 115.598 114.554 -0.165 0.000 2.859 87 T HA 0.382 nan 4.350 nan 0.000 0.281 87 T C 1.415 176.069 174.700 -0.075 0.000 1.005 87 T CA -1.808 60.245 62.100 -0.079 0.000 1.025 87 T CB 1.649 70.488 68.868 -0.048 0.000 0.977 87 T HN 0.089 8.171 8.240 -0.262 0.000 0.458 88 G N 3.468 112.242 108.800 -0.044 0.000 2.884 88 G HA2 -0.501 nan 3.960 nan 0.000 0.262 88 G HA3 -0.501 nan 3.960 nan 0.000 0.262 88 G C 0.230 175.106 174.900 -0.040 0.000 1.107 88 G CA 2.701 47.780 45.100 -0.035 0.000 0.739 88 G HN 0.600 8.872 8.290 -0.030 0.000 0.663 89 S N 0.515 116.192 115.700 -0.038 0.000 2.660 89 S HA -0.039 nan 4.470 nan 0.000 0.223 89 S C 0.052 174.623 174.600 -0.049 0.000 0.963 89 S CA 0.272 58.451 58.200 -0.036 0.000 0.932 89 S CB 0.197 63.381 63.200 -0.027 0.000 0.775 89 S HN -0.347 7.942 8.310 -0.035 0.000 0.531 90 S N 0.694 116.350 115.700 -0.073 0.000 2.516 90 S HA -0.115 nan 4.470 nan 0.000 0.282 90 S C -0.577 173.978 174.600 -0.076 0.000 1.286 90 S CA 1.004 59.145 58.200 -0.099 0.000 1.066 90 S CB 0.344 63.439 63.200 -0.175 0.000 0.884 90 S HN -0.229 7.826 8.310 -0.076 0.209 0.491 91 K N 7.243 127.607 120.400 -0.060 0.000 4.487 91 K HA 0.362 nan 4.320 nan 0.000 0.281 91 K C -1.900 174.679 176.600 -0.035 0.000 1.137 91 K CA -1.602 54.661 56.287 -0.041 0.000 1.838 91 K CB 1.550 34.033 32.500 -0.028 0.000 3.041 91 K HN -0.053 8.161 8.250 -0.061 0.000 0.759 92 G N -2.740 106.046 108.800 -0.024 0.000 2.523 92 G HA2 0.262 nan 3.960 nan 0.000 0.291 92 G HA3 0.262 nan 3.960 nan 0.000 0.291 92 G C -2.057 172.837 174.900 -0.009 0.000 1.450 92 G CA -0.103 44.989 45.100 -0.015 0.000 0.790 92 G HN -0.481 7.796 8.290 -0.022 0.000 0.496 93 P HA 0.059 nan 4.420 nan 0.000 0.249 93 P C -1.208 176.094 177.300 0.003 0.000 1.241 93 P CA -0.076 63.024 63.100 0.000 0.000 0.781 93 P CB 0.612 32.313 31.700 0.003 0.000 1.088 94 N N 1.113 119.811 118.700 -0.005 0.000 2.406 94 N HA 0.032 nan 4.740 nan 0.000 0.251 94 N C -1.226 174.269 175.510 -0.025 0.000 1.069 94 N CA -0.230 52.817 53.050 -0.005 0.000 0.947 94 N CB 0.646 39.128 38.487 -0.008 0.000 1.111 94 N HN -0.113 8.136 8.380 -0.009 0.125 0.497 95 c N 2.178 120.770 118.600 -0.013 0.000 2.388 95 c HA 0.297 nan 4.570 nan 0.000 0.362 95 c C -0.509 173.501 174.090 -0.134 0.000 1.266 95 c CA -1.524 54.747 56.329 -0.096 0.000 2.028 95 c CB 0.009 42.531 42.510 0.020 0.000 2.440 95 c HN 0.506 8.753 8.230 0.029 0.000 0.547 96 A N 4.633 127.276 122.820 -0.296 0.000 2.331 96 A HA 0.600 nan 4.320 nan 0.000 0.320 96 A C -2.379 174.959 177.584 -0.411 0.000 1.138 96 A CA -1.272 50.645 52.037 -0.200 0.000 0.790 96 A CB 2.532 21.461 19.000 -0.118 0.000 1.206 96 A HN 0.686 8.620 8.150 -0.361 0.000 0.470 97 Y N 1.663 121.975 120.300 0.021 0.000 2.462 97 Y HA 0.369 nan 4.550 nan 0.000 0.346 97 Y C -1.456 174.470 175.900 0.043 0.000 0.976 97 Y CA -0.918 57.202 58.100 0.033 0.000 1.044 97 Y CB 4.652 43.138 38.460 0.044 0.000 1.230 97 Y HN 0.222 8.844 8.280 0.142 -0.257 0.455 98 K N 2.969 123.492 120.400 0.205 0.000 2.201 98 K HA 0.315 nan 4.320 nan 0.000 0.278 98 K C -1.085 175.618 176.600 0.172 0.000 1.027 98 K CA -0.957 55.415 56.287 0.142 0.000 0.909 98 K CB 2.429 34.986 32.500 0.095 0.000 1.062 98 K HN 0.803 9.073 8.250 0.214 0.108 0.465 99 T N 7.190 121.832 114.554 0.148 0.000 2.749 99 T HA 0.354 nan 4.350 nan 0.000 0.287 99 T C -0.662 174.098 174.700 0.100 0.000 0.970 99 T CA -0.244 61.950 62.100 0.156 0.000 0.980 99 T CB 0.951 69.924 68.868 0.174 0.000 0.924 99 T HN 0.333 8.647 8.240 0.124 0.000 0.456 100 T N 9.706 124.315 114.554 0.091 0.000 2.864 100 T HA 0.312 nan 4.350 nan 0.000 0.299 100 T C -1.595 173.132 174.700 0.045 0.000 1.011 100 T CA -0.254 61.881 62.100 0.058 0.000 0.975 100 T CB 1.450 70.353 68.868 0.058 0.000 0.962 100 T HN 0.366 8.674 8.240 0.114 0.000 0.448 101 Q N 6.566 126.375 119.800 0.016 0.000 2.235 101 Q HA 0.643 nan 4.340 nan 0.000 0.250 101 Q C -1.612 174.397 176.000 0.015 0.000 0.909 101 Q CA -0.611 55.193 55.803 0.001 0.000 0.910 101 Q CB 1.592 30.295 28.738 -0.058 0.000 1.223 101 Q HN 0.457 8.732 8.270 0.008 0.000 0.432 102 A N 5.102 127.940 122.820 0.029 0.000 2.599 102 A HA 0.248 nan 4.320 nan 0.000 0.290 102 A C -2.969 174.635 177.584 0.032 0.000 1.101 102 A CA -0.196 51.858 52.037 0.029 0.000 0.674 102 A CB 3.469 22.492 19.000 0.039 0.000 1.277 102 A HN 0.717 8.893 8.150 0.045 0.000 0.419 103 N N -0.898 117.813 118.700 0.018 0.000 2.483 103 N HA 0.631 nan 4.740 nan 0.000 0.267 103 N C -1.587 173.913 175.510 -0.017 0.000 0.998 103 N CA -0.063 52.988 53.050 0.002 0.000 0.918 103 N CB 1.900 40.380 38.487 -0.011 0.000 1.215 103 N HN 0.155 8.545 8.380 0.016 0.000 0.500 104 K N 2.099 122.486 120.400 -0.022 0.000 2.548 104 K HA 0.449 nan 4.320 nan 0.000 0.282 104 K C -1.287 175.268 176.600 -0.074 0.000 1.006 104 K CA -1.498 54.769 56.287 -0.034 0.000 0.892 104 K CB 4.563 37.105 32.500 0.070 0.000 1.499 104 K HN 0.582 8.832 8.250 -0.001 0.000 0.433 105 H N 0.200 119.307 119.070 0.062 0.000 2.615 105 H HA 0.366 nan 4.556 nan 0.000 0.363 105 H C -0.144 175.210 175.328 0.044 0.000 1.148 105 H CA 1.046 57.126 56.048 0.053 0.000 1.401 105 H CB 0.526 30.312 29.762 0.040 0.000 1.461 105 H HN -0.040 8.297 8.280 0.096 0.000 0.588 106 I N -3.883 116.769 120.570 0.135 0.000 2.750 106 I HA 0.895 nan 4.170 nan 0.000 0.308 106 I C -1.684 174.365 176.117 -0.112 0.000 1.016 106 I CA -1.698 59.613 61.300 0.017 0.000 1.098 106 I CB 3.073 41.156 38.000 0.138 0.000 1.279 106 I HN 0.337 8.631 8.210 0.139 0.000 0.454 107 I N 2.166 122.529 120.570 -0.345 0.000 2.447 107 I HA 0.682 nan 4.170 nan 0.000 0.287 107 I C -1.474 174.388 176.117 -0.425 0.000 1.023 107 I CA -1.137 59.994 61.300 -0.282 0.000 1.083 107 I CB 1.452 39.318 38.000 -0.224 0.000 1.245 107 I HN 0.452 8.295 8.210 -0.612 0.000 0.434 108 V N 1.152 120.927 119.914 -0.232 0.000 2.914 108 V HA 0.917 nan 4.120 nan 0.000 0.314 108 V C -2.156 173.881 176.094 -0.094 0.000 1.084 108 V CA -3.503 58.681 62.300 -0.194 0.000 0.963 108 V CB 3.957 35.680 31.823 -0.167 0.000 1.025 108 V HN 0.612 8.724 8.190 -0.130 0.000 0.432 109 A N 0.485 123.266 122.820 -0.064 0.000 2.306 109 A HA 0.813 nan 4.320 nan 0.000 0.314 109 A C -1.658 175.842 177.584 -0.140 0.000 1.164 109 A CA -2.105 49.911 52.037 -0.035 0.000 0.822 109 A CB 1.525 20.543 19.000 0.029 0.000 1.130 109 A HN 0.313 8.441 8.150 -0.036 0.000 0.496 110 c N 2.706 121.188 118.600 -0.197 0.000 2.779 110 c HA 0.853 nan 4.570 nan 0.000 0.314 110 c C -1.154 172.580 174.090 -0.594 0.000 1.231 110 c CA -1.583 54.427 56.329 -0.531 0.000 1.652 110 c CB 3.145 45.088 42.510 -0.945 0.000 2.198 110 c HN 0.383 8.570 8.230 -0.072 0.000 0.483 111 E N -0.863 118.979 120.200 -0.595 0.000 2.398 111 E HA 0.063 nan 4.350 nan 0.000 0.280 111 E C -1.648 174.936 176.600 -0.025 0.000 1.122 111 E CA -0.036 56.248 56.400 -0.192 0.000 0.873 111 E CB 2.438 32.119 29.700 -0.033 0.000 1.294 111 E HN 0.706 8.723 8.360 -0.571 0.000 0.435 112 G N 0.074 108.965 108.800 0.151 0.000 2.610 112 G HA2 -0.327 nan 3.960 nan 0.000 0.304 112 G HA3 -0.327 nan 3.960 nan 0.000 0.304 112 G C -2.096 172.893 174.900 0.148 0.000 1.309 112 G CA -0.111 45.055 45.100 0.110 0.000 0.906 112 G HN 0.345 8.768 8.290 0.223 0.000 0.521 113 N N 0.775 119.523 118.700 0.080 0.000 2.581 113 N HA 0.246 nan 4.740 nan 0.000 0.279 113 N C -1.613 173.921 175.510 0.039 0.000 1.124 113 N CA -1.713 51.375 53.050 0.063 0.000 0.833 113 N CB 0.421 38.931 38.487 0.040 0.000 1.338 113 N HN 0.042 8.456 8.380 0.057 0.000 0.533 114 P HA -0.015 nan 4.420 nan 0.000 0.269 114 P C -1.901 175.451 177.300 0.088 0.000 1.215 114 P CA -0.174 62.956 63.100 0.051 0.000 0.780 114 P CB 1.085 32.800 31.700 0.025 0.000 0.898 115 Y N 1.376 121.638 120.300 -0.063 0.000 2.613 115 Y HA -0.128 nan 4.550 nan 0.000 0.354 115 Y C -1.211 174.616 175.900 -0.121 0.000 1.063 115 Y CA -0.233 57.816 58.100 -0.085 0.000 1.384 115 Y CB -0.507 37.894 38.460 -0.099 0.000 1.199 115 Y HN -0.104 8.281 8.280 0.176 0.000 0.517 116 V N 1.788 121.560 119.914 -0.237 0.000 3.113 116 V HA 0.660 nan 4.120 nan 0.000 0.316 116 V C -2.526 173.314 176.094 -0.424 0.000 1.125 116 V CA -4.929 57.201 62.300 -0.283 0.000 1.026 116 V CB 1.683 33.409 31.823 -0.162 0.000 1.080 116 V HN -0.232 7.838 8.190 -0.201 0.000 0.444 117 P HA 0.091 nan 4.420 nan 0.000 0.267 117 P C -1.115 175.760 177.300 -0.707 0.000 1.205 117 P CA 0.697 63.297 63.100 -0.832 0.000 0.765 117 P CB -0.007 30.788 31.700 -1.508 0.000 0.828 118 V N -4.309 115.379 119.914 -0.377 0.000 3.548 118 V HA 0.325 nan 4.120 nan 0.000 0.279 118 V C -0.768 175.499 176.094 0.288 0.000 1.446 118 V CA -0.855 61.434 62.300 -0.018 0.000 1.023 118 V CB 1.237 33.055 31.823 -0.008 0.000 0.820 118 V HN 0.602 8.591 8.190 -0.336 0.000 0.438 119 H N 0.837 119.989 119.070 0.138 0.000 3.046 119 H HA 0.309 nan 4.556 nan 0.000 0.363 119 H C -2.708 172.781 175.328 0.269 0.000 1.203 119 H CA -0.255 55.959 56.048 0.277 0.000 1.169 119 H CB 3.858 33.687 29.762 0.111 0.000 1.851 119 H HN -0.667 7.626 8.280 0.021 0.000 0.546 120 F N 4.984 124.581 119.950 -0.587 0.000 2.371 120 F HA 0.077 nan 4.527 nan 0.000 0.363 120 F C -1.425 174.087 175.800 -0.480 0.000 1.122 120 F CA -0.882 56.803 58.000 -0.526 0.000 1.129 120 F CB 1.052 39.375 39.000 -1.127 0.000 1.173 120 F HN 0.580 8.414 8.300 -0.777 0.000 0.489 121 D N 7.699 127.789 120.400 -0.517 0.000 2.149 121 D HA -0.001 nan 4.640 nan 0.000 0.206 121 D C -0.540 175.624 176.300 -0.227 0.000 0.967 121 D CA 2.148 56.014 54.000 -0.224 0.000 0.848 121 D CB 1.553 42.270 40.800 -0.137 0.000 0.998 121 D HN 0.379 8.382 8.370 -0.612 0.000 0.474 122 A N -2.961 119.574 122.820 -0.476 0.000 2.456 122 A HA 0.281 nan 4.320 nan 0.000 0.294 122 A C -2.959 174.489 177.584 -0.226 0.000 1.057 122 A CA -0.212 51.712 52.037 -0.188 0.000 0.623 122 A CB 1.976 20.930 19.000 -0.077 0.000 1.338 122 A HN -0.512 7.139 8.150 -0.833 0.000 0.464 123 S N -2.014 113.708 115.700 0.037 0.000 2.548 123 S HA 0.911 nan 4.470 nan 0.000 0.286 123 S C -0.894 173.758 174.600 0.086 0.000 1.098 123 S CA -1.854 56.406 58.200 0.100 0.000 0.930 123 S CB 2.643 65.983 63.200 0.235 0.000 1.070 123 S HN -0.091 8.269 8.310 0.083 0.000 0.480 124 V N 0.000 119.983 119.914 0.116 0.000 2.409 124 V HA 0.000 nan 4.120 nan 0.000 0.244 124 V CA 0.000 62.371 62.300 0.119 0.000 1.235 124 V CB 0.000 31.869 31.823 0.078 0.000 1.184 124 V HN 0.000 8.281 8.190 0.152 0.000 0.556