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 1ymn_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KLPNcAYKTT 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 0.016 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 2.369 122.580 120.200 0.018 0.000 2.376 2 E HA -0.038 nan 4.350 nan 0.000 0.266 2 E C -0.104 176.515 176.600 0.030 0.000 1.009 2 E CA 0.126 56.540 56.400 0.023 0.000 0.902 2 E CB 0.793 30.506 29.700 0.022 0.000 0.972 2 E HN -0.036 8.333 8.360 0.016 0.000 0.439 3 T N 1.599 116.174 114.554 0.034 0.000 2.828 3 T HA 0.035 nan 4.350 nan 0.000 0.290 3 T C 1.083 175.817 174.700 0.057 0.000 1.019 3 T CA -1.058 61.066 62.100 0.039 0.000 1.031 3 T CB 2.083 70.972 68.868 0.034 0.000 1.001 3 T HN 0.045 8.305 8.240 0.032 0.000 0.531 4 A N 1.082 123.938 122.820 0.060 0.000 1.933 4 A HA -0.163 nan 4.320 nan 0.000 0.218 4 A C 2.146 179.806 177.584 0.127 0.000 1.175 4 A CA 2.837 54.928 52.037 0.092 0.000 0.628 4 A CB -0.670 18.375 19.000 0.075 0.000 0.814 4 A HN 0.540 8.718 8.150 0.046 0.000 0.444 5 A N -1.650 121.220 122.820 0.082 0.000 1.898 5 A HA -0.186 nan 4.320 nan 0.000 0.216 5 A C 2.015 179.687 177.584 0.147 0.000 1.181 5 A CA 2.715 54.804 52.037 0.086 0.000 0.620 5 A CB -0.834 18.178 19.000 0.020 0.000 0.819 5 A HN 0.261 8.442 8.150 0.053 0.000 0.442 6 A N -1.870 121.012 122.820 0.103 0.000 1.930 6 A HA -0.271 nan 4.320 nan 0.000 0.217 6 A C 1.776 179.419 177.584 0.097 0.000 1.175 6 A CA 3.001 55.092 52.037 0.090 0.000 0.627 6 A CB -0.744 18.289 19.000 0.055 0.000 0.815 6 A HN -0.294 7.903 8.150 0.078 0.000 0.443 7 K N -0.656 119.805 120.400 0.102 0.000 2.097 7 K HA -0.297 nan 4.320 nan 0.000 0.205 7 K C 1.864 178.519 176.600 0.091 0.000 1.050 7 K CA 2.942 59.273 56.287 0.074 0.000 0.938 7 K CB -0.046 32.503 32.500 0.081 0.000 0.718 7 K HN -0.316 7.997 8.250 0.105 0.000 0.442 8 F N 0.199 120.190 119.950 0.069 0.000 2.134 8 F HA -0.424 nan 4.527 nan 0.000 0.299 8 F C 1.526 177.387 175.800 0.102 0.000 1.097 8 F CA 3.651 61.741 58.000 0.150 0.000 1.264 8 F CB 0.176 39.262 39.000 0.145 0.000 1.001 8 F HN -0.102 8.317 8.300 0.326 0.077 0.479 9 E N -1.135 119.221 120.200 0.259 0.000 2.058 9 E HA -0.512 nan 4.350 nan 0.000 0.194 9 E C 2.376 178.966 176.600 -0.016 0.000 0.997 9 E CA 3.375 59.859 56.400 0.139 0.000 0.801 9 E CB -0.395 29.395 29.700 0.149 0.000 0.746 9 E HN -0.420 8.140 8.360 0.333 0.000 0.450 10 R N -0.670 119.812 120.500 -0.029 0.000 2.081 10 R HA -0.361 nan 4.340 nan 0.000 0.235 10 R C 2.799 179.014 176.300 -0.142 0.000 1.131 10 R CA 3.217 59.281 56.100 -0.059 0.000 0.960 10 R CB -0.070 30.203 30.300 -0.045 0.000 0.856 10 R HN -0.190 8.086 8.270 0.011 0.000 0.436 11 Q N -3.079 116.517 119.800 -0.341 0.000 2.269 11 Q HA -0.159 nan 4.340 nan 0.000 0.201 11 Q C 1.754 177.087 176.000 -1.112 0.000 0.946 11 Q CA 2.611 57.988 55.803 -0.710 0.000 0.877 11 Q CB 0.677 28.853 28.738 -0.937 0.000 0.963 11 Q HN 0.050 8.141 8.270 -0.299 0.000 0.472 12 H N -6.246 112.496 119.070 -0.547 0.000 3.241 12 H HA 0.251 nan 4.556 nan 0.000 0.260 12 H C -1.225 173.935 175.328 -0.280 0.000 1.084 12 H CA -0.362 55.289 56.048 -0.662 0.000 1.203 12 H CB 2.914 32.028 29.762 -1.080 0.000 1.524 12 H HN -0.211 7.719 8.280 -0.583 0.000 0.521 13 M N 0.296 119.880 119.600 -0.027 0.000 2.209 13 M HA 0.380 nan 4.480 nan 0.000 0.355 13 M C -1.611 174.724 176.300 0.059 0.000 1.171 13 M CA -1.337 53.992 55.300 0.048 0.000 1.069 13 M CB 0.038 32.678 32.600 0.067 0.000 1.622 13 M HN -0.324 7.921 8.290 -0.076 0.000 0.459 14 D N 4.686 125.079 120.400 -0.011 0.000 2.429 14 D HA 0.233 nan 4.640 nan 0.000 0.255 14 D C -0.962 175.336 176.300 -0.002 0.000 1.257 14 D CA -0.575 53.386 54.000 -0.066 0.000 0.890 14 D CB 0.633 41.309 40.800 -0.206 0.000 1.267 14 D HN 0.265 8.617 8.370 -0.030 0.000 0.521 15 S N 2.225 117.943 115.700 0.030 0.000 2.593 15 S HA 0.003 nan 4.470 nan 0.000 0.217 15 S C 0.542 175.177 174.600 0.058 0.000 0.966 15 S CA 1.508 59.740 58.200 0.054 0.000 0.914 15 S CB -0.026 63.202 63.200 0.046 0.000 0.776 15 S HN 0.224 8.546 8.310 0.021 0.000 0.523 16 S N -1.134 114.601 115.700 0.058 0.000 2.517 16 S HA 0.085 nan 4.470 nan 0.000 0.214 16 S C -0.346 174.294 174.600 0.066 0.000 0.991 16 S CA 0.561 58.790 58.200 0.048 0.000 0.906 16 S CB 0.629 63.843 63.200 0.024 0.000 0.789 16 S HN -0.343 8.141 8.310 0.052 -0.143 0.513 17 T N -1.802 112.827 114.554 0.125 0.000 2.893 17 T HA 0.319 nan 4.350 nan 0.000 0.291 17 T C 0.825 175.580 174.700 0.092 0.000 1.028 17 T CA -1.735 60.422 62.100 0.096 0.000 0.995 17 T CB 2.858 71.789 68.868 0.106 0.000 1.051 17 T HN -0.800 7.681 8.240 0.179 -0.133 0.470 18 S N 2.494 118.164 115.700 -0.049 0.000 2.489 18 S HA -0.139 nan 4.470 nan 0.000 0.228 18 S C -0.952 173.443 174.600 -0.343 0.000 0.995 18 S CA 1.694 59.839 58.200 -0.092 0.000 0.934 18 S CB 0.107 63.264 63.200 -0.071 0.000 0.771 18 S HN 0.539 8.813 8.310 -0.060 0.000 0.522 19 A N -0.972 121.458 122.820 -0.649 0.000 2.522 19 A HA 0.093 nan 4.320 nan 0.000 0.291 19 A C -2.254 174.804 177.584 -0.876 0.000 1.039 19 A CA -0.491 50.924 52.037 -1.037 0.000 0.643 19 A CB 1.997 20.710 19.000 -0.479 0.000 1.310 19 A HN -0.965 6.875 8.150 -0.440 0.047 0.436 20 A N -1.967 120.335 122.820 -0.863 0.000 2.492 20 A HA 0.073 nan 4.320 nan 0.000 0.254 20 A C -0.132 177.250 177.584 -0.336 0.000 1.091 20 A CA 0.765 52.329 52.037 -0.789 0.000 0.768 20 A CB -0.308 18.259 19.000 -0.721 0.000 1.028 20 A HN 0.417 8.085 8.150 -0.803 0.000 0.498 21 S N 1.331 116.933 115.700 -0.163 0.000 2.524 21 S HA 0.033 nan 4.470 nan 0.000 0.216 21 S C -0.307 174.277 174.600 -0.027 0.000 0.987 21 S CA 1.319 59.472 58.200 -0.079 0.000 0.909 21 S CB 0.430 63.605 63.200 -0.040 0.000 0.781 21 S HN 0.266 8.523 8.310 -0.087 0.000 0.521 22 S N -0.946 114.761 115.700 0.012 0.000 2.596 22 S HA 0.305 nan 4.470 nan 0.000 0.270 22 S C 0.080 174.718 174.600 0.064 0.000 1.155 22 S CA -1.566 56.654 58.200 0.033 0.000 0.827 22 S CB 1.931 65.156 63.200 0.042 0.000 1.130 22 S HN -0.568 7.761 8.310 0.032 0.000 0.467 23 S N 0.615 116.347 115.700 0.053 0.000 2.474 23 S HA -0.257 nan 4.470 nan 0.000 0.235 23 S C 0.817 175.475 174.600 0.098 0.000 0.997 23 S CA 2.115 60.357 58.200 0.069 0.000 0.949 23 S CB -0.130 63.100 63.200 0.050 0.000 0.766 23 S HN 0.442 8.774 8.310 0.037 0.000 0.517 24 N N 0.696 119.450 118.700 0.090 0.000 2.398 24 N HA -0.137 nan 4.740 nan 0.000 0.188 24 N C 0.758 176.318 175.510 0.083 0.000 1.122 24 N CA 0.422 53.519 53.050 0.078 0.000 0.866 24 N CB 0.493 39.007 38.487 0.044 0.000 0.970 24 N HN -0.621 7.751 8.380 0.076 0.054 0.462 25 Y N 2.394 122.685 120.300 -0.014 0.000 2.069 25 Y HA -0.536 nan 4.550 nan 0.000 0.278 25 Y C 1.494 177.350 175.900 -0.072 0.000 1.175 25 Y CA 4.724 62.795 58.100 -0.048 0.000 1.134 25 Y CB -0.077 38.363 38.460 -0.034 0.000 0.965 25 Y HN -0.396 7.851 8.280 0.234 0.173 0.498 26 c N -2.289 116.359 118.600 0.080 0.000 2.429 26 c HA -0.473 nan 4.570 nan 0.000 0.277 26 c C 2.143 176.123 174.090 -0.182 0.000 1.262 26 c CA 4.453 60.739 56.329 -0.073 0.000 1.733 26 c CB -1.891 40.673 42.510 0.091 0.000 2.010 26 c HN -0.253 8.139 8.230 0.271 0.000 0.483 27 N N -0.984 117.714 118.700 -0.002 0.000 2.094 27 N HA -0.389 nan 4.740 nan 0.000 0.191 27 N C 1.973 177.440 175.510 -0.071 0.000 1.023 27 N CA 3.379 56.463 53.050 0.056 0.000 0.857 27 N CB -0.777 37.767 38.487 0.094 0.000 1.013 27 N HN -0.002 8.417 8.380 0.065 0.000 0.426 28 Q N 0.132 119.844 119.800 -0.145 0.000 2.020 28 Q HA -0.246 nan 4.340 nan 0.000 0.198 28 Q C 2.381 178.204 176.000 -0.295 0.000 0.974 28 Q CA 3.152 58.841 55.803 -0.190 0.000 0.829 28 Q CB 0.217 28.841 28.738 -0.189 0.000 0.894 28 Q HN -0.554 7.631 8.270 -0.138 0.002 0.433 29 M N 0.112 119.404 119.600 -0.513 0.000 2.117 29 M HA -0.299 nan 4.480 nan 0.000 0.262 29 M C 2.639 178.737 176.300 -0.336 0.000 1.065 29 M CA 2.539 57.452 55.300 -0.645 0.000 1.114 29 M CB -0.573 31.232 32.600 -1.325 0.000 1.361 29 M HN 0.294 8.221 8.290 -0.605 0.000 0.408 30 M N -2.426 117.016 119.600 -0.263 0.000 2.159 30 M HA -0.338 nan 4.480 nan 0.000 0.263 30 M C 1.868 178.104 176.300 -0.108 0.000 1.063 30 M CA 2.740 57.927 55.300 -0.188 0.000 1.110 30 M CB -1.478 30.831 32.600 -0.485 0.000 1.374 30 M HN 0.168 8.254 8.290 -0.340 0.000 0.411 31 K N -0.136 120.201 120.400 -0.104 0.000 2.076 31 K HA -0.226 nan 4.320 nan 0.000 0.204 31 K C 3.128 179.681 176.600 -0.077 0.000 1.051 31 K CA 3.046 59.297 56.287 -0.061 0.000 0.949 31 K CB -0.329 32.145 32.500 -0.044 0.000 0.726 31 K HN -0.533 7.627 8.250 -0.136 0.009 0.443 32 S N 1.220 116.849 115.700 -0.119 0.000 2.419 32 S HA -0.231 nan 4.470 nan 0.000 0.233 32 S C 1.495 176.038 174.600 -0.094 0.000 1.016 32 S CA 2.806 60.936 58.200 -0.116 0.000 0.974 32 S CB -0.007 63.093 63.200 -0.168 0.000 0.786 32 S HN 0.056 8.272 8.310 -0.157 0.000 0.492 33 R N -2.341 118.109 120.500 -0.085 0.000 2.427 33 R HA 0.291 nan 4.340 nan 0.000 0.262 33 R C -1.254 175.019 176.300 -0.044 0.000 0.943 33 R CA -2.415 53.656 56.100 -0.048 0.000 1.081 33 R CB -0.696 29.611 30.300 0.010 0.000 1.166 33 R HN -0.467 7.718 8.270 -0.099 0.026 0.534 34 N N -2.081 116.594 118.700 -0.043 0.000 2.740 34 N HA -0.354 nan 4.740 nan 0.000 0.248 34 N C -0.047 175.446 175.510 -0.029 0.000 1.062 34 N CA 1.589 54.620 53.050 -0.031 0.000 0.704 34 N CB -2.075 36.396 38.487 -0.026 0.000 0.968 34 N HN -0.005 8.142 8.380 -0.050 0.203 0.547 35 L N -4.335 116.869 121.223 -0.032 0.000 2.700 35 L HA 0.173 nan 4.340 nan 0.000 0.234 35 L C -0.561 176.320 176.870 0.019 0.000 1.156 35 L CA 0.331 55.154 54.840 -0.029 0.000 0.946 35 L CB -0.801 41.215 42.059 -0.072 0.000 1.216 35 L HN 0.240 8.448 8.230 -0.037 0.000 0.493 36 T N -7.778 106.793 114.554 0.028 0.000 3.460 36 T HA 0.257 nan 4.350 nan 0.000 0.304 36 T C 0.591 175.310 174.700 0.032 0.000 0.991 36 T CA -1.351 60.785 62.100 0.059 0.000 0.975 36 T CB -0.953 67.973 68.868 0.097 0.000 1.196 36 T HN -0.139 8.037 8.240 0.009 0.069 0.490 37 K N 0.155 120.565 120.400 0.017 0.000 1.985 37 K HA -0.230 nan 4.320 nan 0.000 0.210 37 K C -0.052 176.555 176.600 0.011 0.000 1.047 37 K CA 2.733 59.026 56.287 0.009 0.000 0.932 37 K CB -0.146 32.356 32.500 0.003 0.000 0.716 37 K HN 0.035 8.293 8.250 0.012 0.000 0.439 38 D N -2.853 117.554 120.400 0.012 0.000 2.503 38 D HA 0.123 nan 4.640 nan 0.000 0.218 38 D C -1.299 175.009 176.300 0.012 0.000 1.183 38 D CA -0.144 53.862 54.000 0.010 0.000 0.827 38 D CB 1.084 41.889 40.800 0.007 0.000 1.034 38 D HN -0.053 8.325 8.370 0.012 0.000 0.510 39 R N -0.976 119.536 120.500 0.019 0.000 2.725 39 R HA 0.115 nan 4.340 nan 0.000 0.254 39 R C -2.428 173.896 176.300 0.041 0.000 1.076 39 R CA -0.235 55.878 56.100 0.022 0.000 0.940 39 R CB 2.079 32.391 30.300 0.019 0.000 1.260 39 R HN -0.570 7.654 8.270 0.022 0.059 0.466 40 c N 3.663 122.289 118.600 0.043 0.000 2.555 40 c HA 0.158 nan 4.570 nan 0.000 0.385 40 c C 0.324 174.481 174.090 0.111 0.000 1.296 40 c CA -0.811 55.573 56.329 0.092 0.000 1.757 40 c CB -1.384 41.135 42.510 0.014 0.000 2.445 40 c HN 0.556 8.799 8.230 0.021 0.000 0.571 41 K N 8.760 129.252 120.400 0.154 0.000 2.436 41 K HA 0.039 nan 4.320 nan 0.000 0.282 41 K C -0.755 175.964 176.600 0.199 0.000 1.044 41 K CA -1.035 55.322 56.287 0.116 0.000 1.028 41 K CB 0.592 33.124 32.500 0.053 0.000 0.919 41 K HN -0.121 8.227 8.250 0.163 0.000 0.474 42 P HA -0.120 nan 4.420 nan 0.000 0.217 42 P C -1.569 175.830 177.300 0.165 0.000 1.151 42 P CA 1.789 64.958 63.100 0.114 0.000 0.828 42 P CB 0.404 32.135 31.700 0.052 0.000 0.788 43 V N -4.547 115.439 119.914 0.120 0.000 2.888 43 V HA 0.537 nan 4.120 nan 0.000 0.309 43 V C -2.855 173.241 176.094 0.004 0.000 1.114 43 V CA -2.201 60.153 62.300 0.090 0.000 0.940 43 V CB 3.663 35.529 31.823 0.071 0.000 1.021 43 V HN -0.686 7.558 8.190 0.091 0.000 0.426 44 N N 4.197 122.852 118.700 -0.074 0.000 2.598 44 N HA 0.386 nan 4.740 nan 0.000 0.263 44 N C -2.968 172.333 175.510 -0.349 0.000 1.254 44 N CA 0.351 53.249 53.050 -0.253 0.000 0.863 44 N CB 4.225 42.461 38.487 -0.418 0.000 1.586 44 N HN 0.445 8.807 8.380 -0.029 0.000 0.491 45 T N 3.834 118.066 114.554 -0.536 0.000 2.861 45 T HA 0.668 nan 4.350 nan 0.000 0.287 45 T C -1.524 172.736 174.700 -0.735 0.000 1.003 45 T CA -0.382 61.362 62.100 -0.593 0.000 0.977 45 T CB 1.463 69.783 68.868 -0.913 0.000 0.996 45 T HN -0.110 7.836 8.240 -0.491 0.000 0.448 46 F N 4.408 124.206 119.950 -0.253 0.000 2.469 46 F HA 0.717 nan 4.527 nan 0.000 0.332 46 F C -1.276 174.336 175.800 -0.313 0.000 1.103 46 F CA -1.383 56.457 58.000 -0.266 0.000 0.979 46 F CB 3.085 41.985 39.000 -0.166 0.000 1.137 46 F HN 0.821 9.095 8.300 -0.044 0.000 0.463 47 V N 2.946 122.802 119.914 -0.096 0.000 2.370 47 V HA 0.337 nan 4.120 nan 0.000 0.283 47 V C -0.561 175.450 176.094 -0.138 0.000 1.023 47 V CA -1.138 61.127 62.300 -0.059 0.000 0.857 47 V CB 0.472 32.336 31.823 0.068 0.000 0.985 47 V HN 1.108 9.172 8.190 -0.041 0.102 0.443 48 H N 8.630 127.738 119.070 0.064 0.000 2.745 48 H HA 0.296 nan 4.556 nan 0.000 0.235 48 H C -1.018 174.331 175.328 0.036 0.000 1.815 48 H CA -0.804 55.266 56.048 0.036 0.000 1.321 48 H CB -1.523 28.233 29.762 -0.012 0.000 1.716 48 H HN 0.629 8.965 8.280 0.093 0.000 0.546 49 E N 0.011 120.275 120.200 0.107 0.000 2.449 49 E HA 0.230 nan 4.350 nan 0.000 0.278 49 E C -1.561 175.084 176.600 0.075 0.000 0.992 49 E CA -1.923 54.531 56.400 0.089 0.000 0.807 49 E CB 4.121 33.873 29.700 0.086 0.000 1.350 49 E HN -0.738 7.615 8.360 0.074 0.051 0.462 50 S N -0.627 115.111 115.700 0.064 0.000 2.584 50 S HA -0.045 nan 4.470 nan 0.000 0.270 50 S C 1.460 176.100 174.600 0.066 0.000 1.346 50 S CA 0.012 58.247 58.200 0.057 0.000 1.018 50 S CB 1.020 64.247 63.200 0.045 0.000 0.899 50 S HN 0.509 8.855 8.310 0.060 0.000 0.542 51 L N 2.162 123.424 121.223 0.065 0.000 2.083 51 L HA -0.246 nan 4.340 nan 0.000 0.209 51 L C 1.245 178.150 176.870 0.058 0.000 1.083 51 L CA 2.815 57.702 54.840 0.078 0.000 0.752 51 L CB -1.191 40.910 42.059 0.070 0.000 0.899 51 L HN 0.384 8.648 8.230 0.056 0.000 0.433 52 A N -2.224 120.621 122.820 0.041 0.000 1.883 52 A HA -0.350 nan 4.320 nan 0.000 0.217 52 A C 2.292 179.890 177.584 0.023 0.000 1.186 52 A CA 3.279 55.331 52.037 0.025 0.000 0.624 52 A CB -1.360 17.653 19.000 0.023 0.000 0.822 52 A HN 0.208 8.374 8.150 0.041 0.009 0.444 53 D N -1.672 118.750 120.400 0.036 0.000 2.117 53 D HA -0.234 nan 4.640 nan 0.000 0.197 53 D C 2.548 178.868 176.300 0.033 0.000 0.987 53 D CA 3.244 57.265 54.000 0.036 0.000 0.829 53 D CB -0.140 40.689 40.800 0.048 0.000 0.961 53 D HN -0.465 7.930 8.370 0.042 0.000 0.460 54 V N -0.495 119.454 119.914 0.058 0.000 2.453 54 V HA -0.281 nan 4.120 nan 0.000 0.247 54 V C 2.680 178.771 176.094 -0.006 0.000 1.048 54 V CA 3.540 65.884 62.300 0.074 0.000 1.049 54 V CB -0.442 31.491 31.823 0.184 0.000 0.672 54 V HN -0.570 7.663 8.190 0.071 0.000 0.457 55 Q N -0.262 119.526 119.800 -0.020 0.000 2.124 55 Q HA -0.330 nan 4.340 nan 0.000 0.202 55 Q C 2.442 178.377 176.000 -0.108 0.000 0.977 55 Q CA 3.070 58.821 55.803 -0.087 0.000 0.850 55 Q CB -0.224 28.483 28.738 -0.052 0.000 0.901 55 Q HN 0.405 8.684 8.270 0.015 0.000 0.429 56 A N -0.775 122.004 122.820 -0.069 0.000 2.070 56 A HA -0.151 nan 4.320 nan 0.000 0.220 56 A C 1.872 179.376 177.584 -0.133 0.000 1.159 56 A CA 2.686 54.676 52.037 -0.077 0.000 0.656 56 A CB -0.668 18.312 19.000 -0.034 0.000 0.800 56 A HN -0.040 8.067 8.150 -0.037 0.021 0.453 57 V N -1.077 118.755 119.914 -0.136 0.000 2.568 57 V HA -0.369 nan 4.120 nan 0.000 0.253 57 V C 1.799 177.739 176.094 -0.257 0.000 1.072 57 V CA 3.409 65.609 62.300 -0.165 0.000 1.084 57 V CB -1.120 30.643 31.823 -0.100 0.000 0.676 57 V HN -0.442 7.535 8.190 -0.101 0.152 0.469 58 c N -2.238 116.152 118.600 -0.349 0.000 2.466 58 c HA -0.199 nan 4.570 nan 0.000 0.283 58 c C 0.317 173.933 174.090 -0.790 0.000 1.472 58 c CA 2.017 57.959 56.329 -0.644 0.000 1.765 58 c CB -2.158 40.058 42.510 -0.490 0.000 1.724 58 c HN -0.417 7.622 8.230 -0.273 0.028 0.560 59 S N -4.791 110.658 115.700 -0.419 0.000 2.749 59 S HA 0.185 nan 4.470 nan 0.000 0.246 59 S C 0.135 174.656 174.600 -0.132 0.000 1.023 59 S CA -0.641 57.411 58.200 -0.245 0.000 1.012 59 S CB 1.046 64.180 63.200 -0.111 0.000 0.942 59 S HN -0.327 7.628 8.310 -0.306 0.172 0.531 60 Q N 1.553 121.231 119.800 -0.203 0.000 3.060 60 Q HA 0.204 nan 4.340 nan 0.000 0.211 60 Q C -0.581 175.380 176.000 -0.065 0.000 1.164 60 Q CA 0.033 55.554 55.803 -0.471 0.000 0.373 60 Q CB 1.288 29.469 28.738 -0.929 0.000 5.666 60 Q HN -0.237 7.715 8.270 -0.247 0.170 0.318 61 K N 0.998 121.314 120.400 -0.141 0.000 2.338 61 K HA -0.049 nan 4.320 nan 0.000 0.290 61 K C -1.113 175.472 176.600 -0.024 0.000 1.069 61 K CA -0.954 55.395 56.287 0.104 0.000 0.941 61 K CB 0.077 32.666 32.500 0.148 0.000 1.023 61 K HN -0.324 7.673 8.250 -0.421 0.000 0.477 62 N N 5.368 123.979 118.700 -0.149 0.000 2.452 62 N HA 0.093 nan 4.740 nan 0.000 0.266 62 N C -0.867 174.451 175.510 -0.319 0.000 1.175 62 N CA 0.657 53.344 53.050 -0.605 0.000 0.945 62 N CB 0.737 38.963 38.487 -0.435 0.000 1.063 62 N HN 0.117 8.509 8.380 0.019 0.000 0.472 63 V N 1.959 121.673 119.914 -0.334 0.000 3.074 63 V HA 0.472 nan 4.120 nan 0.000 0.314 63 V C -1.810 174.185 176.094 -0.166 0.000 1.117 63 V CA -2.766 59.424 62.300 -0.183 0.000 1.014 63 V CB 3.739 35.484 31.823 -0.130 0.000 1.057 63 V HN 0.321 8.116 8.190 -0.475 0.110 0.438 64 A N -0.125 122.630 122.820 -0.107 0.000 2.483 64 A HA 0.248 nan 4.320 nan 0.000 0.238 64 A C -0.105 177.435 177.584 -0.074 0.000 1.070 64 A CA 0.509 52.497 52.037 -0.082 0.000 0.770 64 A CB 0.249 19.216 19.000 -0.056 0.000 1.008 64 A HN 0.088 8.184 8.150 -0.090 0.000 0.497 65 c N 2.003 120.568 118.600 -0.058 0.000 2.364 65 c HA 0.164 nan 4.570 nan 0.000 0.356 65 c C 1.831 175.907 174.090 -0.024 0.000 1.201 65 c CA -0.344 55.961 56.329 -0.040 0.000 2.227 65 c CB 1.555 44.048 42.510 -0.027 0.000 2.387 65 c HN 0.389 8.586 8.230 -0.056 0.000 0.546 66 K N 4.161 124.553 120.400 -0.013 0.000 2.103 66 K HA -0.334 nan 4.320 nan 0.000 0.207 66 K C 0.465 177.061 176.600 -0.005 0.000 1.048 66 K CA 2.796 59.080 56.287 -0.005 0.000 0.930 66 K CB -0.023 32.482 32.500 0.008 0.000 0.716 66 K HN 0.651 8.896 8.250 -0.009 0.000 0.444 67 N N -3.740 114.956 118.700 -0.006 0.000 2.449 67 N HA -0.031 nan 4.740 nan 0.000 0.191 67 N C 0.517 176.020 175.510 -0.011 0.000 1.161 67 N CA -0.382 52.662 53.050 -0.009 0.000 0.863 67 N CB -1.211 37.267 38.487 -0.015 0.000 0.980 67 N HN -0.457 7.913 8.380 -0.003 0.008 0.458 68 G N -1.414 107.378 108.800 -0.014 0.000 2.184 68 G HA2 -0.500 nan 3.960 nan 0.000 0.264 68 G HA3 -0.500 nan 3.960 nan 0.000 0.264 68 G C -0.179 174.712 174.900 -0.014 0.000 0.975 68 G CA 0.278 45.369 45.100 -0.015 0.000 0.642 68 G HN -0.278 7.798 8.290 -0.015 0.205 0.536 69 Q N -1.145 118.648 119.800 -0.012 0.000 2.382 69 Q HA 0.065 nan 4.340 nan 0.000 0.229 69 Q C 0.024 176.016 176.000 -0.013 0.000 1.006 69 Q CA -0.506 55.294 55.803 -0.005 0.000 0.916 69 Q CB 0.830 29.570 28.738 0.004 0.000 1.235 69 Q HN -0.023 8.562 8.270 -0.012 -0.323 0.512 70 T N -5.575 108.978 114.554 -0.001 0.000 3.186 70 T HA 0.130 nan 4.350 nan 0.000 0.257 70 T C 0.064 174.764 174.700 -0.001 0.000 1.029 70 T CA -0.396 61.693 62.100 -0.018 0.000 0.916 70 T CB -0.921 67.943 68.868 -0.007 0.000 1.041 70 T HN 0.309 8.558 8.240 0.015 0.000 0.562 71 N N -0.267 118.459 118.700 0.043 0.000 2.321 71 N HA 0.065 nan 4.740 nan 0.000 0.242 71 N C -1.581 173.987 175.510 0.097 0.000 1.141 71 N CA -1.267 51.876 53.050 0.155 0.000 0.864 71 N CB -0.278 38.322 38.487 0.187 0.000 1.100 71 N HN -0.037 8.287 8.380 0.027 0.073 0.510 72 c N -0.723 117.821 118.600 -0.094 0.000 2.341 72 c HA 0.775 nan 4.570 nan 0.000 0.338 72 c C -1.277 172.604 174.090 -0.347 0.000 1.257 72 c CA 0.119 56.381 56.329 -0.111 0.000 1.883 72 c CB 0.963 43.409 42.510 -0.107 0.000 2.334 72 c HN -0.218 7.858 8.230 -0.149 0.065 0.524 73 Y N 1.376 121.617 120.300 -0.099 0.000 2.442 73 Y HA 0.388 nan 4.550 nan 0.000 0.344 73 Y C -2.340 173.484 175.900 -0.127 0.000 0.976 73 Y CA -1.213 56.825 58.100 -0.103 0.000 1.040 73 Y CB 4.100 42.492 38.460 -0.113 0.000 1.228 73 Y HN 1.162 9.482 8.280 0.066 0.000 0.451 74 Q N 2.634 122.434 119.800 0.000 0.000 2.282 74 Q HA 0.636 nan 4.340 nan 0.000 0.260 74 Q C -1.030 174.960 176.000 -0.017 0.000 0.964 74 Q CA -2.627 53.166 55.803 -0.017 0.000 0.880 74 Q CB 3.726 32.446 28.738 -0.029 0.000 1.286 74 Q HN 0.968 9.118 8.270 -0.017 0.111 0.445 75 S N 4.991 120.708 115.700 0.028 0.000 2.564 75 S HA 0.032 nan 4.470 nan 0.000 0.278 75 S C 1.346 176.062 174.600 0.195 0.000 1.333 75 S CA -0.070 58.147 58.200 0.028 0.000 1.048 75 S CB 0.526 63.773 63.200 0.077 0.000 0.900 75 S HN 0.429 8.772 8.310 0.055 0.000 0.505 76 Y N 3.202 123.597 120.300 0.157 0.000 2.352 76 Y HA -0.182 nan 4.550 nan 0.000 0.292 76 Y C 0.475 176.530 175.900 0.258 0.000 1.136 76 Y CA 2.075 60.271 58.100 0.160 0.000 1.227 76 Y CB -0.098 38.420 38.460 0.098 0.000 0.991 76 Y HN 0.408 9.006 8.280 -0.072 -0.360 0.545 77 S N -2.950 112.951 115.700 0.335 0.000 2.621 77 S HA 0.252 nan 4.470 nan 0.000 0.302 77 S C -0.968 173.537 174.600 -0.158 0.000 1.093 77 S CA -0.780 57.499 58.200 0.131 0.000 1.017 77 S CB 2.631 65.886 63.200 0.091 0.000 1.077 77 S HN -0.252 8.187 8.310 0.267 0.032 0.517 78 T N -3.561 110.770 114.554 -0.372 0.000 2.868 78 T HA 0.242 nan 4.350 nan 0.000 0.292 78 T C -0.858 173.760 174.700 -0.136 0.000 1.028 78 T CA -0.822 61.019 62.100 -0.432 0.000 1.059 78 T CB 0.611 69.280 68.868 -0.332 0.000 0.991 78 T HN 0.157 8.252 8.240 -0.242 0.000 0.531 79 M N 0.308 119.867 119.600 -0.068 0.000 2.619 79 M HA 0.304 nan 4.480 nan 0.000 0.297 79 M C -1.583 174.739 176.300 0.037 0.000 1.229 79 M CA -1.085 54.223 55.300 0.013 0.000 0.860 79 M CB 5.257 37.892 32.600 0.059 0.000 1.741 79 M HN 0.617 8.735 8.290 -0.084 0.121 0.462 80 S N 1.263 117.003 115.700 0.066 0.000 2.481 80 S HA 0.490 nan 4.470 nan 0.000 0.276 80 S C -1.080 173.629 174.600 0.182 0.000 1.247 80 S CA 0.025 58.276 58.200 0.086 0.000 1.053 80 S CB 0.007 63.245 63.200 0.064 0.000 0.925 80 S HN 0.256 8.946 8.310 0.072 -0.337 0.491 81 I N 2.211 122.874 120.570 0.156 0.000 2.934 81 I HA 0.994 nan 4.170 nan 0.000 0.306 81 I C -2.142 174.067 176.117 0.154 0.000 1.110 81 I CA -2.028 59.374 61.300 0.170 0.000 1.019 81 I CB 4.463 42.522 38.000 0.100 0.000 1.227 81 I HN 0.757 9.023 8.210 0.093 0.000 0.434 82 T N 4.777 119.426 114.554 0.158 0.000 2.809 82 T HA 0.473 nan 4.350 nan 0.000 0.284 82 T C -1.674 173.099 174.700 0.122 0.000 0.992 82 T CA -0.468 61.716 62.100 0.140 0.000 0.957 82 T CB 1.304 70.275 68.868 0.171 0.000 0.942 82 T HN 0.775 9.097 8.240 0.137 0.000 0.439 83 D N 6.117 126.569 120.400 0.085 0.000 2.210 83 D HA 0.688 nan 4.640 nan 0.000 0.249 83 D C -1.289 175.075 176.300 0.107 0.000 1.078 83 D CA -0.013 54.020 54.000 0.057 0.000 0.875 83 D CB 2.552 43.384 40.800 0.054 0.000 1.175 83 D HN 0.562 8.978 8.370 0.076 0.000 0.440 84 c N 2.970 121.622 118.600 0.086 0.000 2.369 84 c HA 0.680 nan 4.570 nan 0.000 0.322 84 c C -1.720 172.488 174.090 0.196 0.000 1.258 84 c CA -1.486 54.927 56.329 0.139 0.000 1.487 84 c CB 1.990 44.517 42.510 0.027 0.000 2.165 84 c HN 0.848 9.089 8.230 0.018 0.000 0.483 85 R N 3.527 124.197 120.500 0.282 0.000 2.514 85 R HA 0.422 nan 4.340 nan 0.000 0.296 85 R C -1.866 174.546 176.300 0.187 0.000 1.012 85 R CA -1.383 54.857 56.100 0.233 0.000 0.897 85 R CB 3.861 34.231 30.300 0.116 0.000 1.184 85 R HN 0.407 8.844 8.270 0.279 0.000 0.440 86 E N 7.619 127.836 120.200 0.029 0.000 2.502 86 E HA -0.231 nan 4.350 nan 0.000 0.261 86 E C -0.071 176.423 176.600 -0.176 0.000 0.974 86 E CA 0.995 57.162 56.400 -0.388 0.000 0.936 86 E CB 0.911 30.375 29.700 -0.393 0.000 0.926 86 E HN 0.205 8.539 8.360 0.135 0.107 0.459 87 T N 3.648 118.087 114.554 -0.193 0.000 2.813 87 T HA 0.059 nan 4.350 nan 0.000 0.297 87 T C 1.772 176.421 174.700 -0.084 0.000 1.036 87 T CA -1.103 60.941 62.100 -0.093 0.000 1.044 87 T CB 0.480 69.303 68.868 -0.074 0.000 0.993 87 T HN 0.245 8.305 8.240 -0.299 0.000 0.535 88 G N -0.488 108.283 108.800 -0.048 0.000 2.471 88 G HA2 -0.168 nan 3.960 nan 0.000 0.219 88 G HA3 -0.168 nan 3.960 nan 0.000 0.219 88 G C 0.162 175.037 174.900 -0.042 0.000 1.125 88 G CA 0.889 45.966 45.100 -0.039 0.000 0.775 88 G HN 0.552 8.822 8.290 -0.035 0.000 0.548 89 S N -1.858 113.814 115.700 -0.046 0.000 2.503 89 S HA 0.034 nan 4.470 nan 0.000 0.215 89 S C 0.633 175.200 174.600 -0.056 0.000 1.003 89 S CA -0.410 57.765 58.200 -0.042 0.000 0.910 89 S CB 0.613 63.795 63.200 -0.031 0.000 0.790 89 S HN -0.314 7.936 8.310 -0.047 0.032 0.514 90 S N 1.952 117.601 115.700 -0.086 0.000 2.554 90 S HA -0.230 nan 4.470 nan 0.000 0.290 90 S C -1.545 173.003 174.600 -0.086 0.000 1.309 90 S CA 1.746 59.880 58.200 -0.111 0.000 1.047 90 S CB 0.539 63.614 63.200 -0.209 0.000 0.828 90 S HN -0.625 7.520 8.310 -0.096 0.107 0.509 91 K N 4.530 124.888 120.400 -0.069 0.000 2.587 91 K HA 0.141 nan 4.320 nan 0.000 0.276 91 K C -1.769 174.812 176.600 -0.031 0.000 0.956 91 K CA -1.239 55.021 56.287 -0.045 0.000 0.857 91 K CB 2.305 34.786 32.500 -0.031 0.000 1.431 91 K HN 0.165 8.374 8.250 -0.069 0.000 0.420 92 L N 2.331 123.543 121.223 -0.019 0.000 2.516 92 L HA -0.060 nan 4.340 nan 0.000 0.288 92 L C -0.609 176.257 176.870 -0.005 0.000 1.246 92 L CA 0.533 55.370 54.840 -0.006 0.000 0.844 92 L CB 0.060 42.118 42.059 -0.001 0.000 1.106 92 L HN 0.086 8.304 8.230 -0.019 0.000 0.509 93 P HA 0.123 nan 4.420 nan 0.000 0.239 93 P C -1.182 176.126 177.300 0.013 0.000 1.188 93 P CA 0.641 63.745 63.100 0.007 0.000 0.794 93 P CB 0.452 32.155 31.700 0.005 0.000 0.937 94 N N -0.030 118.675 118.700 0.008 0.000 3.124 94 N HA -0.064 nan 4.740 nan 0.000 0.284 94 N C -0.884 174.631 175.510 0.008 0.000 1.209 94 N CA -0.949 52.109 53.050 0.013 0.000 1.149 94 N CB -2.128 36.362 38.487 0.005 0.000 1.434 94 N HN -0.164 8.152 8.380 0.001 0.065 0.529 95 c N 1.294 119.913 118.600 0.031 0.000 2.634 95 c HA -0.170 nan 4.570 nan 0.000 0.418 95 c C -0.120 173.961 174.090 -0.015 0.000 1.373 95 c CA 0.748 57.071 56.329 -0.011 0.000 1.756 95 c CB -1.377 41.199 42.510 0.109 0.000 2.589 95 c HN -0.324 7.899 8.230 0.056 0.040 0.602 96 A N 5.885 128.590 122.820 -0.192 0.000 2.330 96 A HA 0.614 nan 4.320 nan 0.000 0.327 96 A C -2.346 175.041 177.584 -0.328 0.000 1.155 96 A CA -1.211 50.756 52.037 -0.117 0.000 0.803 96 A CB 2.476 21.431 19.000 -0.074 0.000 1.208 96 A HN 0.641 8.634 8.150 -0.262 0.000 0.477 97 Y N 1.149 121.462 120.300 0.022 0.000 2.545 97 Y HA 0.426 nan 4.550 nan 0.000 0.348 97 Y C -1.149 174.776 175.900 0.043 0.000 1.002 97 Y CA -1.285 56.836 58.100 0.034 0.000 1.039 97 Y CB 4.564 43.052 38.460 0.048 0.000 1.271 97 Y HN 0.677 9.404 8.280 0.226 -0.312 0.467 98 K N 1.953 122.477 120.400 0.206 0.000 2.183 98 K HA 0.373 nan 4.320 nan 0.000 0.274 98 K C -1.070 175.631 176.600 0.168 0.000 1.009 98 K CA -1.523 54.849 56.287 0.142 0.000 0.888 98 K CB 1.847 34.404 32.500 0.095 0.000 1.078 98 K HN 0.449 8.716 8.250 0.203 0.104 0.459 99 T N 7.413 122.052 114.554 0.142 0.000 2.767 99 T HA 0.427 nan 4.350 nan 0.000 0.284 99 T C -0.772 173.981 174.700 0.089 0.000 0.973 99 T CA -0.193 61.993 62.100 0.144 0.000 0.996 99 T CB 1.186 70.149 68.868 0.159 0.000 0.927 99 T HN 0.336 8.649 8.240 0.120 0.000 0.456 100 T N 9.335 123.937 114.554 0.080 0.000 2.890 100 T HA 0.338 nan 4.350 nan 0.000 0.295 100 T C -1.973 172.744 174.700 0.028 0.000 0.993 100 T CA -0.111 62.018 62.100 0.047 0.000 0.979 100 T CB 2.326 71.225 68.868 0.052 0.000 0.967 100 T HN 0.426 8.728 8.240 0.104 0.000 0.441 101 Q N 6.941 126.738 119.800 -0.005 0.000 2.241 101 Q HA 0.687 nan 4.340 nan 0.000 0.254 101 Q C -1.507 174.486 176.000 -0.012 0.000 0.917 101 Q CA -1.003 54.781 55.803 -0.032 0.000 0.919 101 Q CB 1.358 30.040 28.738 -0.093 0.000 1.237 101 Q HN 0.300 8.565 8.270 -0.008 0.000 0.434 102 A N 5.883 128.704 122.820 0.002 0.000 2.581 102 A HA 0.298 nan 4.320 nan 0.000 0.290 102 A C -3.026 174.566 177.584 0.014 0.000 1.119 102 A CA -0.258 51.785 52.037 0.010 0.000 0.670 102 A CB 3.702 22.718 19.000 0.028 0.000 1.280 102 A HN 0.941 9.098 8.150 0.012 0.000 0.425 103 N N -1.052 117.652 118.700 0.008 0.000 2.483 103 N HA 0.618 nan 4.740 nan 0.000 0.267 103 N C -1.602 173.898 175.510 -0.017 0.000 0.998 103 N CA -0.030 53.016 53.050 -0.006 0.000 0.918 103 N CB 1.873 40.347 38.487 -0.021 0.000 1.215 103 N HN 0.154 8.539 8.380 0.009 0.000 0.500 104 K N 2.095 122.485 120.400 -0.017 0.000 2.533 104 K HA 0.446 nan 4.320 nan 0.000 0.272 104 K C -1.316 175.246 176.600 -0.063 0.000 0.985 104 K CA -1.669 54.609 56.287 -0.014 0.000 0.876 104 K CB 4.573 37.120 32.500 0.079 0.000 1.452 104 K HN 0.510 8.761 8.250 0.002 0.000 0.439 105 H N 0.419 119.527 119.070 0.062 0.000 2.629 105 H HA 0.343 nan 4.556 nan 0.000 0.357 105 H C -0.211 175.142 175.328 0.042 0.000 1.121 105 H CA 1.002 57.081 56.048 0.053 0.000 1.406 105 H CB 0.598 30.384 29.762 0.040 0.000 1.456 105 H HN -0.025 8.363 8.280 0.181 0.000 0.579 106 I N -3.619 117.024 120.570 0.121 0.000 2.750 106 I HA 0.895 nan 4.170 nan 0.000 0.308 106 I C -1.679 174.363 176.117 -0.126 0.000 1.016 106 I CA -1.663 59.634 61.300 -0.005 0.000 1.098 106 I CB 2.793 40.844 38.000 0.085 0.000 1.279 106 I HN 0.110 8.394 8.210 0.123 0.000 0.454 107 I N 2.153 122.513 120.570 -0.350 0.000 2.447 107 I HA 0.681 nan 4.170 nan 0.000 0.287 107 I C -1.554 174.298 176.117 -0.442 0.000 1.023 107 I CA -1.083 60.046 61.300 -0.286 0.000 1.083 107 I CB 1.435 39.308 38.000 -0.212 0.000 1.245 107 I HN 0.388 8.237 8.210 -0.603 0.000 0.434 108 V N 1.399 121.156 119.914 -0.261 0.000 3.040 108 V HA 0.957 nan 4.120 nan 0.000 0.312 108 V C -2.289 173.737 176.094 -0.113 0.000 1.115 108 V CA -3.432 58.727 62.300 -0.235 0.000 0.998 108 V CB 4.227 35.908 31.823 -0.236 0.000 1.042 108 V HN 0.838 8.935 8.190 -0.154 0.000 0.433 109 A N -0.032 122.740 122.820 -0.079 0.000 2.301 109 A HA 0.822 nan 4.320 nan 0.000 0.312 109 A C -1.722 175.767 177.584 -0.158 0.000 1.182 109 A CA -2.250 49.766 52.037 -0.035 0.000 0.826 109 A CB 1.573 20.598 19.000 0.042 0.000 1.134 109 A HN 0.355 8.469 8.150 -0.059 0.000 0.501 110 c N 2.507 120.975 118.600 -0.220 0.000 2.529 110 c HA 0.744 nan 4.570 nan 0.000 0.329 110 c C -0.946 172.806 174.090 -0.562 0.000 1.194 110 c CA -0.971 55.006 56.329 -0.587 0.000 1.779 110 c CB 2.439 44.296 42.510 -1.088 0.000 2.322 110 c HN 0.611 8.796 8.230 -0.075 0.000 0.500 111 E N -0.336 119.551 120.200 -0.521 0.000 2.416 111 E HA 0.206 nan 4.350 nan 0.000 0.280 111 E C -1.442 175.149 176.600 -0.015 0.000 1.055 111 E CA -0.581 55.749 56.400 -0.116 0.000 0.825 111 E CB 4.234 33.918 29.700 -0.027 0.000 1.312 111 E HN 0.599 8.620 8.360 -0.565 0.000 0.452 112 G N 0.408 109.289 108.800 0.135 0.000 2.698 112 G HA2 -0.293 nan 3.960 nan 0.000 0.225 112 G HA3 -0.293 nan 3.960 nan 0.000 0.225 112 G C -2.501 172.483 174.900 0.140 0.000 1.345 112 G CA -0.256 44.906 45.100 0.103 0.000 0.871 112 G HN 0.089 8.488 8.290 0.181 0.000 0.540 113 N N -0.456 118.289 118.700 0.075 0.000 2.558 113 N HA 0.273 nan 4.740 nan 0.000 0.285 113 N C -1.884 173.647 175.510 0.035 0.000 1.112 113 N CA -1.725 51.360 53.050 0.059 0.000 0.857 113 N CB 1.055 39.564 38.487 0.036 0.000 1.376 113 N HN 0.363 8.775 8.380 0.052 0.000 0.526 114 P HA -0.006 nan 4.420 nan 0.000 0.269 114 P C -1.987 175.360 177.300 0.078 0.000 1.215 114 P CA -0.278 62.849 63.100 0.045 0.000 0.780 114 P CB 0.835 32.546 31.700 0.019 0.000 0.898 115 Y N 2.378 122.636 120.300 -0.070 0.000 2.613 115 Y HA -0.114 nan 4.550 nan 0.000 0.354 115 Y C -1.218 174.604 175.900 -0.130 0.000 1.063 115 Y CA 0.009 58.052 58.100 -0.094 0.000 1.384 115 Y CB -0.598 37.795 38.460 -0.111 0.000 1.199 115 Y HN -0.110 8.272 8.280 0.170 0.000 0.517 116 V N 2.109 121.848 119.914 -0.291 0.000 3.126 116 V HA 0.670 nan 4.120 nan 0.000 0.314 116 V C -2.619 173.203 176.094 -0.455 0.000 1.138 116 V CA -4.752 57.355 62.300 -0.321 0.000 1.034 116 V CB 1.869 33.584 31.823 -0.180 0.000 1.075 116 V HN -0.026 8.014 8.190 -0.250 0.000 0.442 117 P HA 0.119 nan 4.420 nan 0.000 0.271 117 P C -1.097 175.799 177.300 -0.673 0.000 1.220 117 P CA 0.576 63.180 63.100 -0.827 0.000 0.768 117 P CB -0.033 30.755 31.700 -1.521 0.000 0.848 118 V N -3.734 115.966 119.914 -0.355 0.000 3.548 118 V HA 0.306 nan 4.120 nan 0.000 0.279 118 V C -0.612 175.637 176.094 0.258 0.000 1.446 118 V CA -1.023 61.264 62.300 -0.021 0.000 1.023 118 V CB 1.403 33.216 31.823 -0.017 0.000 0.820 118 V HN 0.650 8.640 8.190 -0.333 0.000 0.438 119 H N 0.219 119.357 119.070 0.113 0.000 3.038 119 H HA 0.356 nan 4.556 nan 0.000 0.362 119 H C -2.497 172.994 175.328 0.272 0.000 1.167 119 H CA -0.591 55.612 56.048 0.259 0.000 1.197 119 H CB 3.756 33.584 29.762 0.111 0.000 1.840 119 H HN -0.706 7.581 8.280 0.012 0.000 0.540 120 F N 5.349 125.015 119.950 -0.473 0.000 2.391 120 F HA 0.088 nan 4.527 nan 0.000 0.359 120 F C -1.441 174.019 175.800 -0.566 0.000 1.122 120 F CA -0.743 56.978 58.000 -0.465 0.000 1.120 120 F CB 1.278 39.651 39.000 -1.044 0.000 1.142 120 F HN 0.587 8.622 8.300 -0.442 0.000 0.483 121 D N 7.423 127.479 120.400 -0.575 0.000 2.269 121 D HA 0.061 nan 4.640 nan 0.000 0.220 121 D C -0.928 175.259 176.300 -0.189 0.000 0.962 121 D CA 1.402 55.255 54.000 -0.245 0.000 0.884 121 D CB 1.756 42.478 40.800 -0.129 0.000 1.023 121 D HN 0.569 8.494 8.370 -0.742 0.000 0.484 122 A N -2.358 120.215 122.820 -0.411 0.000 2.540 122 A HA 0.269 nan 4.320 nan 0.000 0.291 122 A C -2.753 174.748 177.584 -0.138 0.000 1.083 122 A CA -0.278 51.691 52.037 -0.115 0.000 0.650 122 A CB 1.869 20.840 19.000 -0.047 0.000 1.292 122 A HN -0.408 7.270 8.150 -0.787 0.000 0.435 123 S N -2.145 113.614 115.700 0.098 0.000 2.526 123 S HA 0.863 nan 4.470 nan 0.000 0.293 123 S C -0.679 173.982 174.600 0.102 0.000 1.092 123 S CA -1.284 56.997 58.200 0.135 0.000 0.980 123 S CB 2.329 65.682 63.200 0.254 0.000 1.048 123 S HN -0.047 8.343 8.310 0.134 0.000 0.483 124 V N 0.000 119.987 119.914 0.121 0.000 2.409 124 V HA 0.000 nan 4.120 nan 0.000 0.244 124 V CA 0.000 62.372 62.300 0.120 0.000 1.235 124 V CB 0.000 31.872 31.823 0.081 0.000 1.184 124 V HN 0.000 8.162 8.190 0.152 0.119 0.556