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 1i7q_1_B DATA FIRST_RESID 2 DATA SEQUENCE ADILLLDNVD SFTYNLVDQL RASGHQVVIY RNQIGAEVII ERLQHMXEQP DATA SEQUENCE VLMLSPGPGT PSEAGCMPEL LQRLRGQLPI IGICLGHQAI VEAYGGQVGQ DATA SEQUENCE AGEILHGKAS AIAHDGEGMF AGMANPLPVA RYHSLVGSNI PAXDLTVNAR DATA SEQUENCE FGEMVMAVRD DRRRVCGFQF HPESILTTHG ARLLEQTLAW ALAK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.691 177.584 0.178 0.000 1.274 2 A CA 0.000 52.178 52.037 0.235 0.000 0.836 2 A CB 0.000 19.073 19.000 0.122 0.000 0.831 3 D N 0.530 120.986 120.400 0.094 0.000 2.280 3 D HA 0.660 5.300 4.640 -0.001 0.000 0.236 3 D C -0.844 175.484 176.300 0.047 0.000 1.082 3 D CA 0.391 54.437 54.000 0.077 0.000 0.834 3 D CB 1.112 41.952 40.800 0.067 0.000 1.100 3 D HN 0.422 nan 8.370 nan 0.000 0.486 4 I N 2.649 123.246 120.570 0.045 0.000 2.406 4 I HA 0.204 4.373 4.170 -0.001 0.000 0.290 4 I C -0.880 175.260 176.117 0.039 0.000 0.999 4 I CA -0.850 60.463 61.300 0.022 0.000 1.124 4 I CB 1.829 39.824 38.000 -0.008 0.000 1.289 4 I HN 0.103 nan 8.210 nan 0.000 0.441 5 L N 7.816 129.064 121.223 0.043 0.000 2.264 5 L HA 0.493 4.832 4.340 -0.001 0.000 0.287 5 L C -1.218 175.683 176.870 0.052 0.000 1.039 5 L CA -0.634 54.252 54.840 0.078 0.000 0.829 5 L CB 1.100 43.205 42.059 0.077 0.000 1.211 5 L HN 0.500 nan 8.230 nan 0.000 0.427 6 L N 6.173 127.420 121.223 0.040 0.000 2.272 6 L HA 0.432 4.771 4.340 -0.001 0.000 0.289 6 L C -0.859 176.023 176.870 0.021 0.000 1.032 6 L CA -0.301 54.539 54.840 0.000 0.000 0.810 6 L CB 1.504 43.531 42.059 -0.054 0.000 1.205 6 L HN 0.635 nan 8.230 nan 0.000 0.422 7 L N 5.113 126.347 121.223 0.017 0.000 2.278 7 L HA 0.348 4.687 4.340 -0.001 0.000 0.287 7 L C -0.454 176.413 176.870 -0.005 0.000 1.072 7 L CA 0.146 55.005 54.840 0.031 0.000 0.819 7 L CB 0.465 42.535 42.059 0.019 0.000 1.176 7 L HN 0.663 nan 8.230 nan 0.000 0.435 8 D N 3.767 124.163 120.400 -0.006 0.000 2.352 8 D HA 0.058 4.698 4.640 -0.001 0.000 0.245 8 D C -0.074 176.221 176.300 -0.008 0.000 1.224 8 D CA 0.088 54.066 54.000 -0.037 0.000 0.879 8 D CB 0.429 41.205 40.800 -0.041 0.000 1.057 8 D HN 0.452 nan 8.370 nan 0.000 0.491 9 N N 3.581 122.273 118.700 -0.014 0.000 2.652 9 N HA 0.029 4.769 4.740 -0.001 0.000 0.259 9 N C -0.111 175.392 175.510 -0.012 0.000 1.240 9 N CA -0.060 52.986 53.050 -0.005 0.000 0.951 9 N CB 0.208 38.694 38.487 -0.002 0.000 1.281 9 N HN 0.313 nan 8.380 nan 0.000 0.507 10 V N -0.161 119.748 119.914 -0.009 0.000 5.961 10 V HA -0.291 3.829 4.120 -0.001 0.000 0.311 10 V C 0.078 176.148 176.094 -0.039 0.000 0.552 10 V CA 0.867 63.161 62.300 -0.011 0.000 0.641 10 V CB -1.879 29.939 31.823 -0.009 0.000 0.286 10 V HN 0.436 nan 8.190 nan 0.000 0.939 11 D N -0.456 119.916 120.400 -0.048 0.000 2.340 11 D HA 0.669 5.309 4.640 -0.001 0.000 0.243 11 D C 0.814 177.038 176.300 -0.127 0.000 0.988 11 D CA 0.035 53.971 54.000 -0.108 0.000 0.959 11 D CB 2.147 42.898 40.800 -0.082 0.000 1.226 11 D HN 0.030 nan 8.370 nan 0.000 0.509 12 S N 0.669 116.178 115.700 -0.319 0.000 2.577 12 S HA 0.231 4.701 4.470 -0.001 0.000 0.219 12 S C 0.487 174.946 174.600 -0.234 0.000 0.962 12 S CA -0.296 57.715 58.200 -0.315 0.000 0.921 12 S CB -0.104 62.824 63.200 -0.454 0.000 0.789 12 S HN 0.442 nan 8.310 nan 0.000 0.497 13 F N -0.344 119.594 119.950 -0.019 0.000 2.767 13 F HA 0.106 4.635 4.527 0.003 0.000 0.323 13 F C 2.155 177.951 175.800 -0.007 0.000 1.091 13 F CA -0.328 57.665 58.000 -0.011 0.000 1.192 13 F CB 0.034 39.026 39.000 -0.013 0.000 1.056 13 F HN 0.007 nan 8.300 nan 0.000 0.571 14 T N 0.135 114.740 114.554 0.086 0.000 2.685 14 T HA -0.277 4.072 4.350 -0.001 0.000 0.268 14 T C 1.358 175.905 174.700 -0.255 0.000 1.034 14 T CA 1.919 63.939 62.100 -0.132 0.000 1.149 14 T CB -0.482 68.204 68.868 -0.303 0.000 0.860 14 T HN 0.282 nan 8.240 nan 0.000 0.449 15 Y N 1.428 121.769 120.300 0.070 0.000 2.571 15 Y HA 0.086 4.635 4.550 -0.002 0.000 0.294 15 Y C 2.190 178.125 175.900 0.058 0.000 1.141 15 Y CA 0.114 58.245 58.100 0.051 0.000 1.308 15 Y CB -0.720 37.760 38.460 0.033 0.000 1.002 15 Y HN 0.348 nan 8.280 nan 0.000 0.551 16 N N -0.263 118.530 118.700 0.155 0.000 2.309 16 N HA -0.115 4.625 4.740 -0.001 0.000 0.182 16 N C 1.483 177.034 175.510 0.068 0.000 1.018 16 N CA 0.710 53.825 53.050 0.108 0.000 0.876 16 N CB -0.126 38.414 38.487 0.088 0.000 0.972 16 N HN 0.279 nan 8.380 nan 0.000 0.434 17 L N 0.224 121.472 121.223 0.041 0.000 2.044 17 L HA -0.100 4.240 4.340 -0.001 0.000 0.205 17 L C 2.181 179.062 176.870 0.018 0.000 1.075 17 L CA 0.736 55.584 54.840 0.014 0.000 0.747 17 L CB -0.522 41.526 42.059 -0.018 0.000 0.903 17 L HN 0.030 nan 8.230 nan 0.000 0.435 18 V N 0.170 120.084 119.914 0.001 0.000 2.282 18 V HA -0.365 3.754 4.120 -0.001 0.000 0.249 18 V C 2.190 178.337 176.094 0.089 0.000 1.057 18 V CA 2.270 64.596 62.300 0.043 0.000 1.032 18 V CB -0.579 31.298 31.823 0.090 0.000 0.645 18 V HN 0.485 nan 8.190 nan 0.000 0.447 19 D N 0.006 120.468 120.400 0.103 0.000 2.092 19 D HA -0.236 4.404 4.640 -0.001 0.000 0.193 19 D C 2.367 178.710 176.300 0.072 0.000 0.994 19 D CA 1.947 56.001 54.000 0.089 0.000 0.828 19 D CB -0.147 40.704 40.800 0.084 0.000 0.963 19 D HN 0.707 nan 8.370 nan 0.000 0.450 20 Q N -0.232 119.607 119.800 0.066 0.000 2.119 20 Q HA -0.101 4.238 4.340 -0.001 0.000 0.201 20 Q C 2.516 178.575 176.000 0.098 0.000 0.972 20 Q CA 0.792 56.635 55.803 0.066 0.000 0.847 20 Q CB -0.325 28.444 28.738 0.051 0.000 0.903 20 Q HN 0.346 nan 8.270 nan 0.000 0.433 21 L N 0.512 121.799 121.223 0.107 0.000 2.005 21 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 21 L C 2.752 179.749 176.870 0.211 0.000 1.072 21 L CA 1.346 56.297 54.840 0.185 0.000 0.744 21 L CB -0.355 41.765 42.059 0.102 0.000 0.895 21 L HN 0.166 nan 8.230 nan 0.000 0.433 22 R N -0.094 120.482 120.500 0.126 0.000 2.092 22 R HA -0.102 4.237 4.340 -0.001 0.000 0.231 22 R C 2.371 178.701 176.300 0.049 0.000 1.119 22 R CA 1.192 57.344 56.100 0.087 0.000 0.970 22 R CB -0.461 29.883 30.300 0.074 0.000 0.864 22 R HN 0.345 nan 8.270 nan 0.000 0.440 23 A N 1.027 123.880 122.820 0.055 0.000 2.070 23 A HA -0.130 4.189 4.320 -0.001 0.000 0.220 23 A C 1.830 179.419 177.584 0.009 0.000 1.159 23 A CA 1.734 53.789 52.037 0.031 0.000 0.656 23 A CB -0.231 18.791 19.000 0.037 0.000 0.800 23 A HN 0.393 nan 8.150 nan 0.000 0.453 24 S N -2.487 113.221 115.700 0.014 0.000 2.583 24 S HA 0.459 4.929 4.470 -0.001 0.000 0.239 24 S C 1.173 175.621 174.600 -0.253 0.000 0.966 24 S CA 0.779 58.948 58.200 -0.052 0.000 0.973 24 S CB -0.138 63.086 63.200 0.041 0.000 0.794 24 S HN 1.791 nan 8.310 nan 0.000 0.463 25 G N 1.229 109.906 108.800 -0.205 0.000 2.234 25 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.235 25 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.235 25 G C 0.007 174.743 174.900 -0.274 0.000 0.997 25 G CA -0.156 44.789 45.100 -0.257 0.000 0.623 25 G HN 0.658 nan 8.290 nan 0.000 0.514 26 H N 0.858 119.942 119.070 0.023 0.000 2.707 26 H HA 0.497 5.052 4.556 -0.001 0.000 0.359 26 H C 0.428 175.772 175.328 0.026 0.000 1.113 26 H CA 0.245 56.307 56.048 0.025 0.000 1.422 26 H CB 0.809 30.586 29.762 0.026 0.000 1.443 26 H HN 0.259 nan 8.280 nan 0.000 0.591 27 Q N 1.263 121.153 119.800 0.149 0.000 2.267 27 Q HA 0.367 4.707 4.340 -0.001 0.000 0.255 27 Q C -0.742 175.316 176.000 0.096 0.000 0.923 27 Q CA -0.374 55.486 55.803 0.095 0.000 0.925 27 Q CB 1.485 30.267 28.738 0.073 0.000 1.195 27 Q HN 0.339 nan 8.270 nan 0.000 0.417 28 V N 3.248 123.207 119.914 0.074 0.000 2.531 28 V HA 0.520 4.640 4.120 -0.001 0.000 0.301 28 V C -0.784 175.330 176.094 0.033 0.000 1.034 28 V CA -0.838 61.495 62.300 0.055 0.000 0.865 28 V CB 2.020 33.874 31.823 0.053 0.000 0.995 28 V HN 0.486 nan 8.190 nan 0.000 0.424 29 V N 6.172 126.100 119.914 0.023 0.000 2.417 29 V HA 0.555 4.674 4.120 -0.001 0.000 0.291 29 V C -0.472 175.590 176.094 -0.053 0.000 1.024 29 V CA -0.473 61.811 62.300 -0.027 0.000 0.861 29 V CB 1.787 33.627 31.823 0.029 0.000 0.985 29 V HN 0.705 nan 8.190 nan 0.000 0.436 30 I N 5.365 125.843 120.570 -0.154 0.000 2.378 30 I HA 0.485 4.654 4.170 -0.001 0.000 0.291 30 I C -0.870 175.099 176.117 -0.247 0.000 0.992 30 I CA -0.167 61.060 61.300 -0.122 0.000 1.154 30 I CB 1.237 39.199 38.000 -0.064 0.000 1.315 30 I HN 0.447 nan 8.210 nan 0.000 0.448 31 Y N 5.135 125.429 120.300 -0.009 0.000 2.409 31 Y HA 0.558 5.107 4.550 -0.002 0.000 0.343 31 Y C 0.425 176.320 175.900 -0.008 0.000 0.973 31 Y CA -0.972 57.125 58.100 -0.005 0.000 1.064 31 Y CB 1.454 39.905 38.460 -0.016 0.000 1.207 31 Y HN 0.355 nan 8.280 nan 0.000 0.452 32 R N 1.129 121.722 120.500 0.155 0.000 2.679 32 R HA 0.035 4.374 4.340 -0.001 0.000 0.269 32 R C 0.904 177.253 176.300 0.081 0.000 1.076 32 R CA 0.037 56.191 56.100 0.090 0.000 1.160 32 R CB 0.378 30.718 30.300 0.067 0.000 1.054 32 R HN 0.912 nan 8.270 nan 0.000 0.507 33 N N 0.735 119.461 118.700 0.044 0.000 2.137 33 N HA -0.223 4.517 4.740 -0.001 0.000 0.190 33 N C 0.979 176.500 175.510 0.018 0.000 1.017 33 N CA 1.303 54.367 53.050 0.024 0.000 0.859 33 N CB 0.192 38.688 38.487 0.015 0.000 1.002 33 N HN 0.448 nan 8.380 nan 0.000 0.428 34 Q N -0.144 119.671 119.800 0.025 0.000 2.451 34 Q HA 0.074 4.414 4.340 -0.001 0.000 0.206 34 Q C -0.009 176.001 176.000 0.017 0.000 0.947 34 Q CA 0.204 56.017 55.803 0.018 0.000 0.937 34 Q CB 0.577 29.326 28.738 0.019 0.000 1.025 34 Q HN 0.388 nan 8.270 nan 0.000 0.511 35 I N 2.053 122.638 120.570 0.026 0.000 2.471 35 I HA 0.051 4.221 4.170 -0.001 0.000 0.286 35 I C 0.978 177.078 176.117 -0.028 0.000 1.079 35 I CA 0.067 61.375 61.300 0.013 0.000 1.398 35 I CB 0.485 38.508 38.000 0.038 0.000 1.403 35 I HN 0.060 nan 8.210 nan 0.000 0.530 36 G N 4.526 113.306 108.800 -0.033 0.000 2.474 36 G HA2 0.150 4.110 3.960 -0.001 0.000 0.233 36 G HA3 0.150 4.110 3.960 -0.001 0.000 0.233 36 G C 1.080 175.936 174.900 -0.074 0.000 1.278 36 G CA 0.237 45.310 45.100 -0.044 0.000 0.861 36 G HN 0.885 nan 8.290 nan 0.000 0.567 37 A N 1.514 124.296 122.820 -0.064 0.000 1.917 37 A HA -0.119 4.201 4.320 -0.001 0.000 0.219 37 A C 2.237 179.764 177.584 -0.097 0.000 1.182 37 A CA 2.028 54.018 52.037 -0.077 0.000 0.633 37 A CB -0.323 18.643 19.000 -0.055 0.000 0.819 37 A HN 0.655 nan 8.150 nan 0.000 0.448 38 E N -0.243 119.910 120.200 -0.078 0.000 2.097 38 E HA -0.156 4.193 4.350 -0.001 0.000 0.196 38 E C 2.175 178.708 176.600 -0.112 0.000 1.000 38 E CA 1.451 57.804 56.400 -0.077 0.000 0.804 38 E CB -0.632 29.037 29.700 -0.052 0.000 0.740 38 E HN 0.441 nan 8.360 nan 0.000 0.454 39 V N 1.643 121.471 119.914 -0.143 0.000 2.358 39 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 39 V C 2.368 178.255 176.094 -0.345 0.000 1.047 39 V CA 1.080 63.255 62.300 -0.208 0.000 1.035 39 V CB -0.351 31.353 31.823 -0.198 0.000 0.658 39 V HN 0.187 nan 8.190 nan 0.000 0.452 40 I N -0.068 120.287 120.570 -0.358 0.000 2.142 40 I HA -0.225 3.945 4.170 -0.001 0.000 0.240 40 I C 2.385 178.349 176.117 -0.255 0.000 1.078 40 I CA 1.944 63.003 61.300 -0.403 0.000 1.343 40 I CB -1.001 36.841 38.000 -0.263 0.000 1.046 40 I HN 0.249 nan 8.210 nan 0.000 0.405 41 I N 1.171 121.640 120.570 -0.169 0.000 2.163 41 I HA -0.332 3.838 4.170 -0.001 0.000 0.243 41 I C 2.681 178.731 176.117 -0.111 0.000 1.085 41 I CA 1.850 63.083 61.300 -0.110 0.000 1.347 41 I CB -0.522 37.433 38.000 -0.075 0.000 1.044 41 I HN 0.373 nan 8.210 nan 0.000 0.408 42 E N 1.500 121.624 120.200 -0.127 0.000 2.118 42 E HA -0.320 4.029 4.350 -0.001 0.000 0.195 42 E C 2.240 178.665 176.600 -0.292 0.000 0.992 42 E CA 1.356 57.694 56.400 -0.104 0.000 0.804 42 E CB -0.371 29.293 29.700 -0.061 0.000 0.741 42 E HN 0.309 nan 8.360 nan 0.000 0.458 43 R N 0.742 120.996 120.500 -0.410 0.000 2.096 43 R HA -0.088 4.252 4.340 -0.001 0.000 0.235 43 R C 2.175 178.300 176.300 -0.291 0.000 1.127 43 R CA 1.020 56.784 56.100 -0.561 0.000 0.968 43 R CB -0.710 29.388 30.300 -0.337 0.000 0.861 43 R HN 0.274 nan 8.270 nan 0.000 0.440 44 L N 1.186 122.318 121.223 -0.151 0.000 2.079 44 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 44 L C 2.074 178.954 176.870 0.017 0.000 1.081 44 L CA 1.832 56.644 54.840 -0.046 0.000 0.752 44 L CB -0.839 41.191 42.059 -0.049 0.000 0.896 44 L HN 0.373 nan 8.230 nan 0.000 0.433 45 Q N -1.853 117.972 119.800 0.042 0.000 2.291 45 Q HA -0.201 4.138 4.340 -0.001 0.000 0.205 45 Q C 1.960 178.093 176.000 0.222 0.000 0.970 45 Q CA 1.106 56.982 55.803 0.122 0.000 0.876 45 Q CB -0.099 28.719 28.738 0.132 0.000 0.935 45 Q HN 0.579 nan 8.270 nan 0.000 0.455 46 H N -0.128 118.948 119.070 0.011 0.000 2.363 46 H HA 0.025 4.580 4.556 -0.000 0.000 0.301 46 H C 1.066 176.407 175.328 0.022 0.000 1.074 46 H CA 0.646 56.705 56.048 0.019 0.000 1.354 46 H CB -0.171 29.609 29.762 0.030 0.000 1.397 46 H HN 0.172 nan 8.280 nan 0.000 0.516 50 Q N 2.943 122.764 119.800 0.035 0.000 2.647 50 Q HA 0.365 4.704 4.340 -0.001 0.000 0.400 50 Q C -2.493 173.523 176.000 0.027 0.000 0.959 50 Q CA -1.738 54.081 55.803 0.027 0.000 1.079 50 Q CB 0.945 29.701 28.738 0.029 0.000 1.351 50 Q HN 0.144 nan 8.270 nan 0.000 0.411 51 P HA -0.006 nan 4.420 nan 0.000 0.265 51 P C -0.616 176.691 177.300 0.011 0.000 1.193 51 P CA 0.104 63.218 63.100 0.023 0.000 0.765 51 P CB 1.301 33.015 31.700 0.024 0.000 0.823 52 V N 4.863 124.782 119.914 0.008 0.000 2.588 52 V HA 0.240 4.359 4.120 -0.001 0.000 0.304 52 V C 0.145 176.241 176.094 0.003 0.000 1.042 52 V CA -0.876 61.425 62.300 0.002 0.000 0.877 52 V CB 1.810 33.627 31.823 -0.011 0.000 0.996 52 V HN 0.443 nan 8.190 nan 0.000 0.425 53 L N 5.900 127.125 121.223 0.004 0.000 2.275 53 L HA 0.676 5.016 4.340 -0.001 0.000 0.288 53 L C -0.390 176.479 176.870 -0.003 0.000 1.046 53 L CA 0.202 55.043 54.840 0.002 0.000 0.805 53 L CB 1.096 43.154 42.059 -0.000 0.000 1.193 53 L HN 0.794 nan 8.230 nan 0.000 0.426 54 M N 5.965 125.561 119.600 -0.007 0.000 2.311 54 M HA 0.525 5.005 4.480 -0.001 0.000 0.325 54 M C -1.781 174.507 176.300 -0.020 0.000 1.061 54 M CA -0.568 54.720 55.300 -0.019 0.000 0.957 54 M CB 1.339 33.923 32.600 -0.026 0.000 1.646 54 M HN 0.578 nan 8.290 nan 0.000 0.434 55 L N 4.248 125.456 121.223 -0.026 0.000 2.298 55 L HA 0.469 4.808 4.340 -0.001 0.000 0.284 55 L C 0.281 177.134 176.870 -0.029 0.000 1.013 55 L CA -0.679 54.147 54.840 -0.022 0.000 0.824 55 L CB 1.577 43.625 42.059 -0.019 0.000 1.221 55 L HN 0.811 nan 8.230 nan 0.000 0.418 56 S N 3.513 119.197 115.700 -0.028 0.000 2.634 56 S HA 0.559 5.028 4.470 -0.001 0.000 0.261 56 S C -2.431 172.167 174.600 -0.005 0.000 1.271 56 S CA -1.021 57.164 58.200 -0.024 0.000 0.985 56 S CB 1.038 64.215 63.200 -0.038 0.000 0.968 56 S HN 0.269 nan 8.310 nan 0.000 0.568 57 P HA 0.629 nan 4.420 nan 0.000 0.277 57 P C 0.051 177.381 177.300 0.050 0.000 1.276 57 P CA -0.098 63.043 63.100 0.069 0.000 0.788 57 P CB 0.307 32.151 31.700 0.240 0.000 1.114 58 G N -1.394 107.440 108.800 0.057 0.000 2.328 58 G HA2 0.397 4.357 3.960 -0.001 0.000 0.295 58 G HA3 0.397 4.357 3.960 -0.001 0.000 0.295 58 G C -3.229 171.679 174.900 0.013 0.000 1.413 58 G CA -0.725 44.379 45.100 0.007 0.000 0.817 58 G HN 0.376 nan 8.290 nan 0.000 0.546 59 P HA 0.537 nan 4.420 nan 0.000 0.276 59 P C 0.950 178.260 177.300 0.017 0.000 1.244 59 P CA 1.280 64.376 63.100 -0.006 0.000 0.801 59 P CB 1.237 32.921 31.700 -0.027 0.000 1.006 60 G N 1.348 110.165 108.800 0.029 0.000 2.562 60 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.250 60 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.250 60 G C -0.558 174.370 174.900 0.048 0.000 1.269 60 G CA -0.069 45.053 45.100 0.036 0.000 0.919 60 G HN 0.722 nan 8.290 nan 0.000 0.574 61 T N 3.338 117.915 114.554 0.040 0.000 2.875 61 T HA 0.579 4.929 4.350 -0.001 0.000 0.284 61 T C -0.660 174.059 174.700 0.031 0.000 0.995 61 T CA -0.373 61.751 62.100 0.041 0.000 1.060 61 T CB 2.110 70.999 68.868 0.035 0.000 0.967 61 T HN 0.538 nan 8.240 nan 0.000 0.476 62 P HA -0.151 nan 4.420 nan 0.000 0.218 62 P C 1.623 178.931 177.300 0.013 0.000 1.148 62 P CA 1.061 64.173 63.100 0.020 0.000 0.822 62 P CB -0.034 31.675 31.700 0.016 0.000 0.784 63 S N -0.471 115.237 115.700 0.013 0.000 2.442 63 S HA -0.110 4.360 4.470 -0.001 0.000 0.236 63 S C 1.501 176.105 174.600 0.008 0.000 1.007 63 S CA 1.018 59.223 58.200 0.008 0.000 0.965 63 S CB -0.804 62.402 63.200 0.010 0.000 0.773 63 S HN 0.091 nan 8.310 nan 0.000 0.504 64 E N 1.109 121.316 120.200 0.011 0.000 2.476 64 E HA 0.463 4.813 4.350 -0.001 0.000 0.196 64 E C 0.403 177.008 176.600 0.007 0.000 1.029 64 E CA 0.248 56.654 56.400 0.009 0.000 0.896 64 E CB 0.456 30.163 29.700 0.012 0.000 1.012 64 E HN 0.603 nan 8.360 nan 0.000 0.475 65 A N 0.823 123.647 122.820 0.007 0.000 3.037 65 A HA 0.555 4.875 4.320 -0.001 0.000 0.272 65 A C 1.232 178.817 177.584 0.003 0.000 1.723 65 A CA 0.349 52.390 52.037 0.006 0.000 1.413 65 A CB -1.303 17.702 19.000 0.007 0.000 1.112 65 A HN 0.254 nan 8.150 nan 0.000 0.606 66 G N 0.422 109.224 108.800 0.002 0.000 2.627 66 G HA2 -0.453 3.507 3.960 -0.001 0.000 0.312 66 G HA3 -0.453 3.507 3.960 -0.001 0.000 0.312 66 G C 1.417 176.315 174.900 -0.004 0.000 1.299 66 G CA 1.237 46.337 45.100 0.001 0.000 0.989 66 G HN 2.006 nan 8.290 nan 0.000 0.547 67 C N -0.096 119.199 119.300 -0.008 0.000 2.539 67 C HA 0.568 5.028 4.460 -0.001 0.000 0.271 67 C C 2.592 177.572 174.990 -0.016 0.000 1.412 67 C CA 1.294 60.302 59.018 -0.016 0.000 1.729 67 C CB -1.650 26.075 27.740 -0.026 0.000 1.739 67 C HN 0.712 nan 8.230 nan 0.000 0.570 68 M N 2.315 121.909 119.600 -0.010 0.000 2.117 68 M HA 0.002 4.482 4.480 -0.001 0.000 0.262 68 M C -0.797 175.497 176.300 -0.011 0.000 1.065 68 M CA 2.188 57.482 55.300 -0.010 0.000 1.114 68 M CB -0.978 31.620 32.600 -0.004 0.000 1.361 68 M HN 0.149 nan 8.290 nan 0.000 0.408 69 P HA -0.191 nan 4.420 nan 0.000 0.215 69 P C 1.055 178.344 177.300 -0.018 0.000 1.157 69 P CA 1.469 64.562 63.100 -0.011 0.000 0.868 69 P CB -0.206 31.489 31.700 -0.009 0.000 0.788 70 E N -0.733 119.455 120.200 -0.020 0.000 2.077 70 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 70 E C 1.835 178.417 176.600 -0.030 0.000 0.989 70 E CA 0.855 57.239 56.400 -0.026 0.000 0.800 70 E CB -0.442 29.243 29.700 -0.026 0.000 0.746 70 E HN -0.032 nan 8.360 nan 0.000 0.452 71 L N 0.933 122.138 121.223 -0.029 0.000 2.012 71 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 71 L C 2.343 179.196 176.870 -0.028 0.000 1.073 71 L CA 1.474 56.295 54.840 -0.032 0.000 0.748 71 L CB -0.786 41.255 42.059 -0.031 0.000 0.891 71 L HN 0.250 nan 8.230 nan 0.000 0.431 72 L N -1.532 119.678 121.223 -0.021 0.000 2.046 72 L HA -0.261 4.079 4.340 -0.001 0.000 0.208 72 L C 2.591 179.436 176.870 -0.041 0.000 1.077 72 L CA 1.123 55.951 54.840 -0.019 0.000 0.747 72 L CB -0.347 41.709 42.059 -0.005 0.000 0.896 72 L HN 0.359 nan 8.230 nan 0.000 0.432 73 Q N -0.425 119.349 119.800 -0.043 0.000 2.096 73 Q HA -0.214 4.126 4.340 -0.001 0.000 0.204 73 Q C 2.247 178.215 176.000 -0.054 0.000 0.982 73 Q CA 1.614 57.384 55.803 -0.054 0.000 0.850 73 Q CB -0.001 28.711 28.738 -0.044 0.000 0.901 73 Q HN 0.486 nan 8.270 nan 0.000 0.422 74 R N -0.559 119.915 120.500 -0.043 0.000 2.223 74 R HA 0.094 4.434 4.340 -0.001 0.000 0.198 74 R C 1.703 177.981 176.300 -0.038 0.000 0.984 74 R CA 0.495 56.570 56.100 -0.040 0.000 1.018 74 R CB 0.290 30.569 30.300 -0.037 0.000 0.945 74 R HN 0.207 nan 8.270 nan 0.000 0.479 75 L N 0.234 121.436 121.223 -0.035 0.000 2.638 75 L HA 0.202 4.542 4.340 -0.001 0.000 0.232 75 L C 1.015 177.871 176.870 -0.023 0.000 1.099 75 L CA -0.308 54.515 54.840 -0.027 0.000 0.883 75 L CB 0.171 42.217 42.059 -0.023 0.000 1.136 75 L HN 0.005 nan 8.230 nan 0.000 0.492 76 R N 1.433 121.914 120.500 -0.032 0.000 2.485 76 R HA 0.044 4.383 4.340 -0.001 0.000 0.304 76 R C 1.043 177.326 176.300 -0.030 0.000 0.934 76 R CA 1.210 57.292 56.100 -0.030 0.000 1.102 76 R CB -0.028 30.215 30.300 -0.095 0.000 0.906 76 R HN 0.356 nan 8.270 nan 0.000 0.407 77 G N 3.067 111.865 108.800 -0.005 0.000 2.176 77 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.253 77 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.253 77 G C 0.595 175.486 174.900 -0.015 0.000 0.979 77 G CA 0.486 45.580 45.100 -0.010 0.000 0.641 77 G HN 0.636 nan 8.290 nan 0.000 0.530 78 Q N -0.522 119.269 119.800 -0.014 0.000 2.396 78 Q HA 0.606 4.946 4.340 -0.001 0.000 0.220 78 Q C 0.999 176.992 176.000 -0.012 0.000 0.900 78 Q CA 1.188 56.982 55.803 -0.015 0.000 0.925 78 Q CB 0.326 29.054 28.738 -0.017 0.000 1.065 78 Q HN 1.161 nan 8.270 nan 0.000 0.535 79 L N -4.588 116.630 121.223 -0.009 0.000 2.710 79 L HA 0.714 5.054 4.340 -0.001 0.000 0.260 79 L C -2.889 173.981 176.870 0.000 0.000 0.993 79 L CA -2.491 52.344 54.840 -0.007 0.000 0.877 79 L CB 1.545 43.602 42.059 -0.004 0.000 1.461 79 L HN -0.314 nan 8.230 nan 0.000 0.413 80 P HA 0.414 nan 4.420 nan 0.000 0.268 80 P C -1.062 176.258 177.300 0.034 0.000 1.205 80 P CA 0.325 63.436 63.100 0.018 0.000 0.771 80 P CB 0.589 32.294 31.700 0.007 0.000 0.858 81 I N 3.083 123.688 120.570 0.059 0.000 2.533 81 I HA 0.423 4.592 4.170 -0.001 0.000 0.290 81 I C -0.289 175.844 176.117 0.026 0.000 1.056 81 I CA -0.609 60.714 61.300 0.038 0.000 1.057 81 I CB 1.856 39.880 38.000 0.039 0.000 1.240 81 I HN 0.128 nan 8.210 nan 0.000 0.423 82 I N 4.668 125.231 120.570 -0.013 0.000 2.418 82 I HA 0.484 4.653 4.170 -0.001 0.000 0.287 82 I C 0.230 176.295 176.117 -0.087 0.000 1.008 82 I CA -0.347 60.908 61.300 -0.074 0.000 1.104 82 I CB 2.020 39.985 38.000 -0.058 0.000 1.264 82 I HN 0.650 nan 8.210 nan 0.000 0.438 83 G N 7.433 116.154 108.800 -0.131 0.000 2.416 83 G HA2 0.652 4.612 3.960 -0.001 0.000 0.324 83 G HA3 0.652 4.612 3.960 -0.001 0.000 0.324 83 G C -0.701 174.132 174.900 -0.111 0.000 1.194 83 G CA -0.352 44.694 45.100 -0.090 0.000 0.922 83 G HN 0.343 nan 8.290 nan 0.000 0.467 84 I N 2.330 122.848 120.570 -0.086 0.000 2.355 84 I HA 0.250 4.420 4.170 -0.001 0.000 0.288 84 I C 1.265 177.292 176.117 -0.150 0.000 0.999 84 I CA -0.277 60.943 61.300 -0.134 0.000 1.163 84 I CB 0.178 38.107 38.000 -0.119 0.000 1.316 84 I HN 0.809 nan 8.210 nan 0.000 0.454 85 C N 5.132 124.315 119.300 -0.195 0.000 5.885 85 C HA -0.351 4.108 4.460 -0.001 0.000 0.328 85 C C 2.384 177.391 174.990 0.029 0.000 2.433 85 C CA 1.896 60.841 59.018 -0.122 0.000 2.197 85 C CB -1.602 26.011 27.740 -0.212 0.000 3.236 85 C HN 0.851 nan 8.230 nan 0.000 0.260 86 L N 2.066 123.313 121.223 0.040 0.000 2.042 86 L HA 0.144 4.484 4.340 -0.001 0.000 0.210 86 L C 2.428 179.314 176.870 0.027 0.000 1.076 86 L CA 3.341 58.212 54.840 0.052 0.000 0.749 86 L CB -1.125 40.961 42.059 0.046 0.000 0.893 86 L HN 0.795 nan 8.230 nan 0.000 0.432 87 G N -2.027 106.778 108.800 0.008 0.000 2.422 87 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.218 87 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.218 87 G C 1.650 176.548 174.900 -0.003 0.000 1.140 87 G CA 0.791 45.887 45.100 -0.006 0.000 0.775 87 G HN 0.644 nan 8.290 nan 0.000 0.545 88 H N 0.586 119.589 119.070 -0.111 0.000 2.357 88 H HA 0.000 4.556 4.556 -0.001 0.000 0.301 88 H C 2.396 177.673 175.328 -0.084 0.000 1.082 88 H CA 1.691 57.656 56.048 -0.138 0.000 1.342 88 H CB 0.006 29.657 29.762 -0.186 0.000 1.389 88 H HN 0.421 nan 8.280 nan 0.000 0.511 89 Q N 0.277 120.028 119.800 -0.081 0.000 2.119 89 Q HA -0.031 4.309 4.340 -0.001 0.000 0.201 89 Q C 2.611 178.558 176.000 -0.089 0.000 0.972 89 Q CA 1.143 56.879 55.803 -0.111 0.000 0.847 89 Q CB -0.023 28.728 28.738 0.021 0.000 0.903 89 Q HN 0.513 nan 8.270 nan 0.000 0.433 90 A N 1.080 123.873 122.820 -0.045 0.000 1.883 90 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 90 A C 2.069 179.641 177.584 -0.019 0.000 1.186 90 A CA 1.260 53.284 52.037 -0.021 0.000 0.624 90 A CB -0.712 18.283 19.000 -0.008 0.000 0.822 90 A HN 0.314 nan 8.150 nan 0.000 0.444 91 I N -0.422 120.122 120.570 -0.044 0.000 2.163 91 I HA -0.255 3.915 4.170 -0.001 0.000 0.243 91 I C 2.386 178.522 176.117 0.032 0.000 1.085 91 I CA 1.349 62.655 61.300 0.011 0.000 1.347 91 I CB -0.327 37.629 38.000 -0.074 0.000 1.044 91 I HN 0.172 nan 8.210 nan 0.000 0.408 92 V N 0.565 120.392 119.914 -0.145 0.000 2.324 92 V HA -0.317 3.802 4.120 -0.001 0.000 0.250 92 V C 2.364 178.462 176.094 0.007 0.000 1.060 92 V CA 2.018 64.242 62.300 -0.126 0.000 1.042 92 V CB -0.640 31.049 31.823 -0.224 0.000 0.650 92 V HN 0.456 nan 8.190 nan 0.000 0.450 93 E N -0.067 120.134 120.200 0.001 0.000 2.072 93 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 93 E C 2.345 178.971 176.600 0.042 0.000 0.985 93 E CA 1.147 57.558 56.400 0.020 0.000 0.801 93 E CB -0.329 29.375 29.700 0.006 0.000 0.750 93 E HN 0.585 nan 8.360 nan 0.000 0.452 94 A N 0.443 123.298 122.820 0.058 0.000 2.024 94 A HA -0.191 4.129 4.320 -0.001 0.000 0.220 94 A C 1.527 179.098 177.584 -0.023 0.000 1.164 94 A CA 1.272 53.322 52.037 0.021 0.000 0.643 94 A CB -0.578 18.437 19.000 0.026 0.000 0.806 94 A HN 0.283 nan 8.150 nan 0.000 0.451 95 Y N -1.283 118.994 120.300 -0.039 0.000 2.511 95 Y HA 0.326 4.875 4.550 -0.001 0.000 0.279 95 Y C 1.880 177.766 175.900 -0.024 0.000 1.157 95 Y CA 0.370 58.452 58.100 -0.030 0.000 1.300 95 Y CB 0.202 38.642 38.460 -0.034 0.000 1.052 95 Y HN 0.457 nan 8.280 nan 0.000 0.529 96 G N -0.905 107.946 108.800 0.085 0.000 2.184 96 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.206 96 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.206 96 G C 0.717 175.645 174.900 0.047 0.000 0.995 96 G CA -0.209 44.919 45.100 0.047 0.000 0.651 96 G HN 0.691 nan 8.290 nan 0.000 0.511 97 G N -0.834 107.999 108.800 0.055 0.000 2.563 97 G HA2 0.587 4.547 3.960 -0.001 0.000 0.283 97 G HA3 0.587 4.547 3.960 -0.001 0.000 0.283 97 G C -0.113 174.797 174.900 0.017 0.000 1.309 97 G CA -0.273 44.844 45.100 0.028 0.000 1.022 97 G HN 0.461 nan 8.290 nan 0.000 0.501 98 Q N -1.594 118.214 119.800 0.012 0.000 2.345 98 Q HA 0.582 4.922 4.340 -0.001 0.000 0.268 98 Q C -1.268 174.742 176.000 0.016 0.000 1.054 98 Q CA -0.756 55.057 55.803 0.016 0.000 0.835 98 Q CB 2.963 31.713 28.738 0.021 0.000 1.339 98 Q HN 0.238 nan 8.270 nan 0.000 0.447 99 V N 1.071 120.999 119.914 0.023 0.000 2.483 99 V HA 0.831 4.951 4.120 -0.001 0.000 0.297 99 V C -0.130 175.994 176.094 0.049 0.000 1.027 99 V CA -0.423 61.899 62.300 0.036 0.000 0.855 99 V CB 1.611 33.451 31.823 0.030 0.000 0.995 99 V HN 0.908 nan 8.190 nan 0.000 0.424 100 G N 2.728 111.566 108.800 0.065 0.000 2.682 100 G HA2 0.494 4.454 3.960 -0.001 0.000 0.290 100 G HA3 0.494 4.454 3.960 -0.001 0.000 0.290 100 G C -1.304 173.647 174.900 0.085 0.000 1.425 100 G CA -0.719 44.420 45.100 0.066 0.000 0.807 100 G HN 0.381 nan 8.290 nan 0.000 0.482 101 Q N 0.055 119.901 119.800 0.077 0.000 2.308 101 Q HA 0.290 4.630 4.340 -0.001 0.000 0.313 101 Q C 0.779 176.833 176.000 0.091 0.000 1.075 101 Q CA 0.359 56.212 55.803 0.084 0.000 0.995 101 Q CB 0.648 29.424 28.738 0.062 0.000 1.107 101 Q HN 0.796 nan 8.270 nan 0.000 0.380 102 A N 2.334 125.221 122.820 0.112 0.000 2.406 102 A HA 0.405 4.724 4.320 -0.001 0.000 0.243 102 A C 1.335 178.961 177.584 0.071 0.000 1.082 102 A CA 0.244 52.350 52.037 0.116 0.000 0.786 102 A CB 0.242 19.332 19.000 0.149 0.000 1.029 102 A HN 0.819 nan 8.150 nan 0.000 0.495 103 G N -0.419 108.422 108.800 0.069 0.000 2.572 103 G HA2 0.234 4.194 3.960 -0.001 0.000 0.216 103 G HA3 0.234 4.194 3.960 -0.001 0.000 0.216 103 G C 0.284 175.203 174.900 0.032 0.000 1.133 103 G CA 0.413 45.539 45.100 0.044 0.000 0.791 103 G HN 0.616 nan 8.290 nan 0.000 0.538 104 E N -0.324 119.900 120.200 0.041 0.000 2.275 104 E HA 0.482 4.831 4.350 -0.001 0.000 0.270 104 E C -1.105 175.470 176.600 -0.042 0.000 0.882 104 E CA -0.491 55.918 56.400 0.015 0.000 0.758 104 E CB 2.390 32.127 29.700 0.062 0.000 1.195 104 E HN 0.070 nan 8.360 nan 0.000 0.419 105 I N 3.504 124.009 120.570 -0.109 0.000 2.382 105 I HA 0.298 4.468 4.170 -0.001 0.000 0.286 105 I C -0.901 175.026 176.117 -0.317 0.000 1.002 105 I CA -0.806 60.353 61.300 -0.235 0.000 1.135 105 I CB 0.901 38.750 38.000 -0.251 0.000 1.288 105 I HN 0.142 nan 8.210 nan 0.000 0.448 106 L N 6.723 127.743 121.223 -0.338 0.000 2.356 106 L HA 0.466 4.805 4.340 -0.001 0.000 0.277 106 L C -0.654 176.131 176.870 -0.141 0.000 0.996 106 L CA -0.332 54.357 54.840 -0.253 0.000 0.822 106 L CB 1.356 43.302 42.059 -0.189 0.000 1.256 106 L HN 0.472 nan 8.230 nan 0.000 0.413 107 H N 1.881 120.884 119.070 -0.112 0.000 2.800 107 H HA 0.522 5.078 4.556 0.000 0.000 0.322 107 H C 0.574 175.800 175.328 -0.170 0.000 0.979 107 H CA -0.478 55.536 56.048 -0.056 0.000 1.277 107 H CB 1.771 31.586 29.762 0.090 0.000 1.484 107 H HN 0.833 nan 8.280 nan 0.000 0.512 108 G N 2.883 111.368 108.800 -0.526 0.000 2.160 108 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.244 108 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.244 108 G C -0.192 174.521 174.900 -0.312 0.000 1.022 108 G CA -0.105 44.714 45.100 -0.468 0.000 0.741 108 G HN 0.516 nan 8.290 nan 0.000 0.508 109 K N -0.708 119.482 120.400 -0.349 0.000 2.443 109 K HA 0.821 5.141 4.320 -0.001 0.000 0.251 109 K C -0.051 176.402 176.600 -0.246 0.000 0.972 109 K CA -0.323 55.830 56.287 -0.224 0.000 0.833 109 K CB 2.243 34.647 32.500 -0.161 0.000 1.317 109 K HN 0.583 nan 8.250 nan 0.000 0.441 110 A N 0.634 123.336 122.820 -0.197 0.000 2.320 110 A HA 0.670 4.989 4.320 -0.001 0.000 0.334 110 A C -0.839 176.600 177.584 -0.243 0.000 1.147 110 A CA -0.516 51.397 52.037 -0.207 0.000 0.820 110 A CB 1.562 20.462 19.000 -0.168 0.000 1.218 110 A HN 0.487 nan 8.150 nan 0.000 0.482 111 S N 0.177 115.683 115.700 -0.323 0.000 2.536 111 S HA 0.650 5.120 4.470 -0.001 0.000 0.287 111 S C -0.483 173.887 174.600 -0.383 0.000 1.101 111 S CA 0.057 57.956 58.200 -0.502 0.000 0.950 111 S CB 1.424 64.037 63.200 -0.979 0.000 1.056 111 S HN 1.876 nan 8.310 nan 0.000 0.481 112 A N 5.139 127.820 122.820 -0.232 0.000 2.343 112 A HA 0.568 4.888 4.320 -0.001 0.000 0.305 112 A C 0.348 177.929 177.584 -0.005 0.000 1.308 112 A CA -0.745 51.239 52.037 -0.089 0.000 0.949 112 A CB -0.736 18.264 19.000 -0.000 0.000 1.148 112 A HN 1.002 nan 8.150 nan 0.000 0.545 113 I N 0.431 120.958 120.570 -0.071 0.000 2.488 113 I HA 0.756 4.926 4.170 -0.001 0.000 0.299 113 I C 0.314 176.438 176.117 0.012 0.000 0.984 113 I CA -0.810 60.507 61.300 0.027 0.000 1.250 113 I CB 1.872 39.833 38.000 -0.064 0.000 1.389 113 I HN 0.499 nan 8.210 nan 0.000 0.488 114 A N 6.247 129.079 122.820 0.020 0.000 2.328 114 A HA 0.487 4.806 4.320 -0.001 0.000 0.284 114 A C -0.192 177.305 177.584 -0.144 0.000 1.160 114 A CA -0.353 51.628 52.037 -0.094 0.000 0.818 114 A CB -0.032 18.929 19.000 -0.066 0.000 1.087 114 A HN 0.997 nan 8.150 nan 0.000 0.504 115 H N 0.657 119.559 119.070 -0.280 0.000 2.855 115 H HA 0.435 4.991 4.556 -0.000 0.000 0.363 115 H C -0.832 174.324 175.328 -0.286 0.000 1.185 115 H CA -0.342 55.421 56.048 -0.475 0.000 1.174 115 H CB 1.346 30.394 29.762 -1.190 0.000 1.857 115 H HN 0.552 nan 8.280 nan 0.000 0.565 116 D N -0.463 119.882 120.400 -0.091 0.000 2.349 116 D HA 0.054 4.694 4.640 -0.001 0.000 0.224 116 D C 1.457 177.807 176.300 0.083 0.000 1.029 116 D CA 0.422 54.414 54.000 -0.013 0.000 0.879 116 D CB -0.606 40.214 40.800 0.033 0.000 0.906 116 D HN 1.000 nan 8.370 nan 0.000 0.528 117 G N -0.068 108.901 108.800 0.281 0.000 2.212 117 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.267 117 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.267 117 G C -0.038 175.025 174.900 0.272 0.000 1.002 117 G CA 0.444 45.757 45.100 0.355 0.000 0.729 117 G HN 0.427 nan 8.290 nan 0.000 0.517 118 E N -0.255 120.109 120.200 0.273 0.000 2.227 118 E HA 0.548 4.898 4.350 -0.001 0.000 0.268 118 E C 1.350 178.083 176.600 0.222 0.000 0.990 118 E CA 0.116 56.646 56.400 0.217 0.000 0.856 118 E CB 1.008 30.817 29.700 0.181 0.000 1.159 118 E HN 1.010 nan 8.360 nan 0.000 0.401 119 G N 3.065 111.990 108.800 0.208 0.000 2.690 119 G HA2 -0.419 3.540 3.960 -0.001 0.000 0.334 119 G HA3 -0.419 3.540 3.960 -0.001 0.000 0.334 119 G C 1.116 176.083 174.900 0.111 0.000 1.250 119 G CA 1.358 46.602 45.100 0.239 0.000 0.994 119 G HN 0.634 nan 8.290 nan 0.000 0.549 120 M N -0.614 118.929 119.600 -0.095 0.000 2.346 120 M HA 0.128 4.608 4.480 -0.001 0.000 0.263 120 M C 2.153 178.295 176.300 -0.264 0.000 1.064 120 M CA 2.251 57.437 55.300 -0.190 0.000 1.083 120 M CB -1.121 31.260 32.600 -0.365 0.000 1.399 120 M HN 0.334 nan 8.290 nan 0.000 0.435 121 F N 1.878 121.796 119.950 -0.054 0.000 2.797 121 F HA 0.454 4.980 4.527 -0.001 0.000 0.302 121 F C 1.573 177.364 175.800 -0.015 0.000 1.130 121 F CA -0.193 57.730 58.000 -0.129 0.000 1.387 121 F CB -0.662 38.231 39.000 -0.177 0.000 1.107 121 F HN 0.163 nan 8.300 nan 0.000 0.577 122 A N 0.145 123.060 122.820 0.160 0.000 2.548 122 A HA 0.386 4.706 4.320 -0.001 0.000 0.247 122 A C 1.621 179.269 177.584 0.105 0.000 1.067 122 A CA 0.786 52.908 52.037 0.142 0.000 0.757 122 A CB -0.808 18.259 19.000 0.112 0.000 0.996 122 A HN 0.908 nan 8.150 nan 0.000 0.504 123 G N 1.573 110.441 108.800 0.113 0.000 2.205 123 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.261 123 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.261 123 G C 0.332 175.272 174.900 0.067 0.000 0.980 123 G CA 0.560 45.703 45.100 0.071 0.000 0.632 123 G HN 0.656 nan 8.290 nan 0.000 0.533 124 M N 1.175 120.849 119.600 0.123 0.000 2.241 124 M HA 0.610 5.090 4.480 -0.001 0.000 0.335 124 M C 1.129 177.541 176.300 0.186 0.000 1.122 124 M CA -0.320 55.044 55.300 0.106 0.000 1.164 124 M CB 0.361 33.006 32.600 0.074 0.000 1.459 124 M HN 0.670 nan 8.290 nan 0.000 0.461 125 A N 2.936 125.816 122.820 0.101 0.000 2.520 125 A HA 0.223 4.543 4.320 -0.001 0.000 0.235 125 A C 0.180 177.874 177.584 0.185 0.000 1.065 125 A CA 0.034 52.124 52.037 0.089 0.000 0.764 125 A CB -0.160 18.864 19.000 0.040 0.000 1.002 125 A HN 0.796 nan 8.150 nan 0.000 0.502 126 N N 1.498 120.211 118.700 0.021 0.000 2.500 126 N HA 0.473 5.213 4.740 -0.001 0.000 0.291 126 N C -2.669 172.781 175.510 -0.101 0.000 1.092 126 N CA -1.121 51.843 53.050 -0.144 0.000 0.890 126 N CB 1.597 39.842 38.487 -0.403 0.000 1.466 126 N HN 0.613 nan 8.380 nan 0.000 0.507 127 P HA 0.239 nan 4.420 nan 0.000 0.272 127 P C -0.941 176.364 177.300 0.009 0.000 1.240 127 P CA -0.563 62.505 63.100 -0.053 0.000 0.791 127 P CB 1.073 32.761 31.700 -0.019 0.000 0.978 128 L N 2.808 124.051 121.223 0.033 0.000 2.305 128 L HA 0.471 4.811 4.340 -0.001 0.000 0.284 128 L C -2.637 174.165 176.870 -0.113 0.000 1.013 128 L CA -2.462 52.383 54.840 0.007 0.000 0.819 128 L CB 1.408 43.492 42.059 0.042 0.000 1.227 128 L HN 0.174 nan 8.230 nan 0.000 0.417 129 P HA 0.177 nan 4.420 nan 0.000 0.267 129 P C -1.356 175.810 177.300 -0.223 0.000 1.209 129 P CA 0.051 63.065 63.100 -0.144 0.000 0.763 129 P CB 0.769 32.415 31.700 -0.090 0.000 0.816 130 V N 0.676 120.412 119.914 -0.297 0.000 2.925 130 V HA 0.878 4.997 4.120 -0.001 0.000 0.311 130 V C -0.501 175.479 176.094 -0.190 0.000 1.104 130 V CA -1.613 60.482 62.300 -0.342 0.000 0.954 130 V CB 1.884 33.200 31.823 -0.844 0.000 1.022 130 V HN 0.495 nan 8.190 nan 0.000 0.427 131 A N 3.982 126.760 122.820 -0.070 0.000 2.401 131 A HA 0.767 5.087 4.320 -0.001 0.000 0.259 131 A C 0.273 177.876 177.584 0.031 0.000 1.103 131 A CA -0.479 51.502 52.037 -0.093 0.000 0.789 131 A CB 0.221 19.183 19.000 -0.063 0.000 1.035 131 A HN 0.915 nan 8.150 nan 0.000 0.491 132 R N 1.043 121.466 120.500 -0.128 0.000 2.494 132 R HA 0.484 4.824 4.340 -0.001 0.000 0.305 132 R C -1.780 174.450 176.300 -0.117 0.000 0.959 132 R CA -0.170 55.985 56.100 0.092 0.000 0.864 132 R CB 1.364 31.711 30.300 0.079 0.000 1.159 132 R HN 0.782 nan 8.270 nan 0.000 0.446 133 Y N 2.298 122.802 120.300 0.340 0.000 2.512 133 Y HA 0.187 4.738 4.550 0.001 0.000 0.326 133 Y C -0.756 175.382 175.900 0.397 0.000 1.008 133 Y CA -0.867 57.372 58.100 0.232 0.000 1.139 133 Y CB 0.484 38.926 38.460 -0.029 0.000 1.137 133 Y HN 0.704 nan 8.280 nan 0.000 0.630 134 H N -3.883 115.460 119.070 0.455 0.000 2.974 134 H HA 0.586 5.142 4.556 -0.001 0.000 0.366 134 H C -0.406 175.136 175.328 0.357 0.000 1.155 134 H CA -0.920 55.343 56.048 0.359 0.000 1.186 134 H CB 1.679 31.610 29.762 0.283 0.000 1.799 134 H HN -0.026 nan 8.280 nan 0.000 0.541 135 S N 1.959 117.866 115.700 0.345 0.000 2.502 135 S HA 0.222 4.692 4.470 -0.001 0.000 0.215 135 S C 0.466 175.193 174.600 0.212 0.000 1.009 135 S CA -0.201 58.138 58.200 0.233 0.000 0.908 135 S CB 0.185 63.536 63.200 0.251 0.000 0.801 135 S HN 0.449 nan 8.310 nan 0.000 0.505 136 L N 0.655 122.049 121.223 0.286 0.000 2.332 136 L HA 0.795 5.135 4.340 -0.001 0.000 0.269 136 L C -0.529 176.527 176.870 0.309 0.000 1.016 136 L CA -0.732 54.250 54.840 0.237 0.000 0.809 136 L CB 1.596 43.758 42.059 0.173 0.000 1.280 136 L HN -0.091 nan 8.230 nan 0.000 0.447 137 V N -0.423 119.617 119.914 0.209 0.000 3.120 137 V HA 0.719 4.839 4.120 -0.001 0.000 0.303 137 V C -0.316 175.850 176.094 0.120 0.000 1.238 137 V CA -0.313 62.099 62.300 0.187 0.000 1.008 137 V CB 2.383 34.336 31.823 0.218 0.000 1.064 137 V HN 0.810 nan 8.190 nan 0.000 0.434 138 G N 2.409 111.270 108.800 0.103 0.000 2.448 138 G HA2 0.706 4.665 3.960 -0.001 0.000 0.285 138 G HA3 0.706 4.665 3.960 -0.001 0.000 0.285 138 G C -0.280 174.650 174.900 0.050 0.000 1.176 138 G CA 0.448 45.571 45.100 0.039 0.000 0.852 138 G HN 1.518 nan 8.290 nan 0.000 0.530 139 S N -0.572 115.145 115.700 0.028 0.000 2.727 139 S HA 0.461 4.931 4.470 -0.001 0.000 0.278 139 S C -0.097 174.514 174.600 0.019 0.000 1.186 139 S CA -0.379 57.840 58.200 0.031 0.000 0.836 139 S CB 1.100 64.324 63.200 0.039 0.000 1.186 139 S HN 1.201 nan 8.310 nan 0.000 0.499 140 N N 0.292 119.005 118.700 0.021 0.000 2.705 140 N HA -0.126 4.614 4.740 -0.001 0.000 0.255 140 N C -0.569 174.952 175.510 0.017 0.000 1.008 140 N CA 0.533 53.594 53.050 0.019 0.000 0.742 140 N CB -1.495 37.004 38.487 0.020 0.000 0.906 140 N HN 0.654 nan 8.380 nan 0.000 0.541 141 I N 1.141 121.718 120.570 0.012 0.000 2.556 141 I HA 0.184 4.354 4.170 -0.001 0.000 0.284 141 I C -1.020 175.108 176.117 0.018 0.000 1.114 141 I CA -1.426 59.876 61.300 0.003 0.000 1.418 141 I CB -0.293 37.701 38.000 -0.009 0.000 1.394 141 I HN 0.244 nan 8.210 nan 0.000 0.552 142 P HA 0.306 nan 4.420 nan 0.000 0.276 142 P C -0.369 176.961 177.300 0.049 0.000 1.261 142 P CA -0.468 62.665 63.100 0.054 0.000 0.800 142 P CB 0.892 32.650 31.700 0.095 0.000 1.066 146 L N 1.978 123.192 121.223 -0.014 0.000 2.298 146 L HA 0.523 4.863 4.340 -0.001 0.000 0.284 146 L C -0.305 176.530 176.870 -0.058 0.000 1.013 146 L CA -0.038 54.717 54.840 -0.141 0.000 0.824 146 L CB 1.631 43.526 42.059 -0.273 0.000 1.221 146 L HN -0.117 nan 8.230 nan 0.000 0.418 147 T N 3.629 118.163 114.554 -0.032 0.000 2.780 147 T HA 0.336 4.686 4.350 -0.001 0.000 0.294 147 T C 0.057 174.757 174.700 -0.000 0.000 0.949 147 T CA -0.279 61.825 62.100 0.006 0.000 1.074 147 T CB 0.925 69.818 68.868 0.042 0.000 0.910 147 T HN 0.242 nan 8.240 nan 0.000 0.501 148 V N 6.012 125.935 119.914 0.015 0.000 2.356 148 V HA 0.110 4.229 4.120 -0.001 0.000 0.258 148 V C 1.298 177.419 176.094 0.046 0.000 1.065 148 V CA -0.537 61.783 62.300 0.033 0.000 0.935 148 V CB 0.071 31.915 31.823 0.035 0.000 1.061 148 V HN 0.880 nan 8.190 nan 0.000 0.484 149 N N 3.623 122.365 118.700 0.070 0.000 2.280 149 N HA 0.263 5.003 4.740 -0.001 0.000 0.192 149 N C 0.076 175.589 175.510 0.005 0.000 1.109 149 N CA 0.436 53.532 53.050 0.076 0.000 0.855 149 N CB 0.984 39.562 38.487 0.152 0.000 0.974 149 N HN 0.601 nan 8.380 nan 0.000 0.482 150 A N 0.423 123.269 122.820 0.043 0.000 2.604 150 A HA 0.775 5.095 4.320 -0.001 0.000 0.295 150 A C -0.960 176.674 177.584 0.083 0.000 1.067 150 A CA -0.985 51.052 52.037 0.000 0.000 0.683 150 A CB 1.679 20.666 19.000 -0.022 0.000 1.281 150 A HN 0.370 nan 8.150 nan 0.000 0.407 151 R N -0.361 120.185 120.500 0.078 0.000 2.747 151 R HA 0.777 5.116 4.340 -0.001 0.000 0.272 151 R C -1.971 174.447 176.300 0.196 0.000 1.032 151 R CA -0.764 55.413 56.100 0.129 0.000 0.896 151 R CB 1.057 31.405 30.300 0.079 0.000 1.253 151 R HN 0.830 nan 8.270 nan 0.000 0.461 152 F N 1.077 121.045 119.950 0.030 0.000 2.610 152 F HA 0.521 5.048 4.527 -0.000 0.000 0.355 152 F C 0.541 176.353 175.800 0.020 0.000 1.140 152 F CA 0.417 58.429 58.000 0.019 0.000 1.037 152 F CB 1.127 40.153 39.000 0.043 0.000 1.287 152 F HN 1.051 nan 8.300 nan 0.000 0.457 153 G N 5.259 113.864 108.800 -0.323 0.000 2.591 153 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.298 153 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.298 153 G C 0.709 175.543 174.900 -0.110 0.000 1.195 153 G CA 0.475 45.398 45.100 -0.295 0.000 0.989 153 G HN 0.511 nan 8.290 nan 0.000 0.551 154 E N 0.956 121.112 120.200 -0.073 0.000 2.489 154 E HA 0.176 4.526 4.350 -0.001 0.000 0.193 154 E C 1.294 177.916 176.600 0.037 0.000 1.057 154 E CA 0.160 56.552 56.400 -0.013 0.000 0.866 154 E CB 0.034 29.726 29.700 -0.013 0.000 0.916 154 E HN 0.518 nan 8.360 nan 0.000 0.500 155 M N 1.290 120.934 119.600 0.074 0.000 2.185 155 M HA 0.121 4.601 4.480 -0.001 0.000 0.357 155 M C 0.115 176.503 176.300 0.146 0.000 1.260 155 M CA -0.393 54.989 55.300 0.138 0.000 1.124 155 M CB 1.470 34.205 32.600 0.226 0.000 1.600 155 M HN -0.322 nan 8.290 nan 0.000 0.467 156 V N 5.193 125.188 119.914 0.135 0.000 2.572 156 V HA -0.005 4.115 4.120 -0.001 0.000 0.291 156 V C 0.951 177.142 176.094 0.162 0.000 1.039 156 V CA 0.436 62.821 62.300 0.141 0.000 1.055 156 V CB 1.025 32.930 31.823 0.138 0.000 0.969 156 V HN 0.899 nan 8.190 nan 0.000 0.482 157 M N 3.324 123.019 119.600 0.157 0.000 2.279 157 M HA 0.465 4.945 4.480 -0.001 0.000 0.306 157 M C 0.235 176.588 176.300 0.089 0.000 0.965 157 M CA 0.302 55.691 55.300 0.148 0.000 1.038 157 M CB 0.729 33.488 32.600 0.265 0.000 1.636 157 M HN 0.763 nan 8.290 nan 0.000 0.574 158 A N 0.589 123.494 122.820 0.142 0.000 2.599 158 A HA 0.691 5.011 4.320 -0.001 0.000 0.294 158 A C -1.085 176.594 177.584 0.158 0.000 1.055 158 A CA -0.667 51.450 52.037 0.133 0.000 0.683 158 A CB 1.277 20.521 19.000 0.406 0.000 1.278 158 A HN 0.164 nan 8.150 nan 0.000 0.412 159 V N -1.174 118.776 119.914 0.059 0.000 3.049 159 V HA 1.016 5.136 4.120 -0.001 0.000 0.309 159 V C -0.803 175.188 176.094 -0.172 0.000 1.148 159 V CA -0.830 61.442 62.300 -0.047 0.000 0.990 159 V CB 1.822 33.574 31.823 -0.120 0.000 1.039 159 V HN 1.680 nan 8.190 nan 0.000 0.430 160 R N 0.502 120.917 120.500 -0.142 0.000 2.707 160 R HA 0.759 5.099 4.340 -0.001 0.000 0.272 160 R C -1.982 174.332 176.300 0.023 0.000 1.011 160 R CA -0.633 55.396 56.100 -0.118 0.000 0.893 160 R CB 2.306 32.479 30.300 -0.211 0.000 1.233 160 R HN 0.693 nan 8.270 nan 0.000 0.464 161 D N 1.127 121.625 120.400 0.164 0.000 2.420 161 D HA 0.197 4.837 4.640 -0.001 0.000 0.255 161 D C -0.396 176.069 176.300 0.275 0.000 1.185 161 D CA -0.436 53.665 54.000 0.169 0.000 0.904 161 D CB 1.522 42.406 40.800 0.139 0.000 1.102 161 D HN 0.518 nan 8.370 nan 0.000 0.534 162 D N 2.032 122.581 120.400 0.248 0.000 2.117 162 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 162 D C 1.805 178.076 176.300 -0.048 0.000 0.987 162 D CA 0.774 54.836 54.000 0.104 0.000 0.829 162 D CB 0.145 41.011 40.800 0.111 0.000 0.961 162 D HN 0.419 nan 8.370 nan 0.000 0.460 163 R N 0.499 121.010 120.500 0.018 0.000 2.080 163 R HA -0.046 4.294 4.340 -0.001 0.000 0.236 163 R C 1.786 178.075 176.300 -0.019 0.000 1.137 163 R CA 1.275 57.373 56.100 -0.004 0.000 0.943 163 R CB 0.110 30.429 30.300 0.031 0.000 0.846 163 R HN 0.123 nan 8.270 nan 0.000 0.431 164 R N -0.280 120.239 120.500 0.031 0.000 2.300 164 R HA 0.138 4.478 4.340 -0.001 0.000 0.199 164 R C -0.068 176.236 176.300 0.006 0.000 0.920 164 R CA -0.241 55.878 56.100 0.033 0.000 1.046 164 R CB 0.417 30.779 30.300 0.103 0.000 0.984 164 R HN 0.076 nan 8.270 nan 0.000 0.493 165 R N 0.293 120.761 120.500 -0.052 0.000 3.267 165 R HA -0.111 4.229 4.340 -0.001 0.000 0.254 165 R C -1.231 175.173 176.300 0.172 0.000 0.993 165 R CA 0.356 56.364 56.100 -0.154 0.000 0.670 165 R CB -2.574 27.568 30.300 -0.262 0.000 1.125 165 R HN 0.020 nan 8.270 nan 0.000 0.434 166 V N 0.468 120.559 119.914 0.294 0.000 2.555 166 V HA 0.697 4.817 4.120 -0.001 0.000 0.302 166 V C 0.715 176.907 176.094 0.164 0.000 1.038 166 V CA -0.339 62.088 62.300 0.212 0.000 0.887 166 V CB 2.337 34.279 31.823 0.199 0.000 0.991 166 V HN 0.629 nan 8.190 nan 0.000 0.434 167 C N 2.008 121.294 119.300 -0.023 0.000 3.239 167 C HA 1.029 5.489 4.460 -0.001 0.000 0.317 167 C C -0.054 174.697 174.990 -0.398 0.000 1.310 167 C CA -0.221 58.615 59.018 -0.304 0.000 1.371 167 C CB 1.180 28.520 27.740 -0.667 0.000 1.714 167 C HN 1.270 nan 8.230 nan 0.000 0.473 168 G N 0.459 108.971 108.800 -0.480 0.000 2.690 168 G HA2 0.791 4.751 3.960 -0.001 0.000 0.293 168 G HA3 0.791 4.751 3.960 -0.001 0.000 0.293 168 G C -1.816 172.686 174.900 -0.664 0.000 1.399 168 G CA -0.608 44.245 45.100 -0.412 0.000 0.890 168 G HN 0.751 nan 8.290 nan 0.000 0.485 169 F N 0.045 119.709 119.950 -0.476 0.000 2.529 169 F HA 0.358 4.884 4.527 -0.001 0.000 0.320 169 F C 1.127 176.258 175.800 -1.114 0.000 1.118 169 F CA -0.877 56.535 58.000 -0.981 0.000 0.915 169 F CB 2.982 41.147 39.000 -1.392 0.000 1.161 169 F HN 0.519 nan 8.300 nan 0.000 0.445 170 Q N 3.000 122.190 119.800 -1.017 0.000 2.230 170 Q HA -0.001 4.339 4.340 -0.001 0.000 0.202 170 Q C 0.089 175.878 176.000 -0.351 0.000 0.963 170 Q CA 1.235 56.619 55.803 -0.698 0.000 0.866 170 Q CB -0.111 28.305 28.738 -0.536 0.000 0.931 170 Q HN 0.539 nan 8.270 nan 0.000 0.452 171 F N -1.174 118.692 119.950 -0.141 0.000 2.348 171 F HA 0.462 4.988 4.527 -0.000 0.000 0.308 171 F C 0.028 175.804 175.800 -0.040 0.000 1.175 171 F CA -0.977 57.029 58.000 0.010 0.000 1.080 171 F CB 0.297 39.293 39.000 -0.007 0.000 1.341 171 F HN -0.104 nan 8.300 nan 0.000 0.518 172 H N 1.722 120.969 119.070 0.296 0.000 2.690 172 H HA 0.196 4.751 4.556 -0.001 0.000 0.280 172 H C -1.901 173.505 175.328 0.130 0.000 1.138 172 H CA -1.535 54.601 56.048 0.147 0.000 1.241 172 H CB 1.109 30.951 29.762 0.133 0.000 1.394 172 H HN 0.422 nan 8.280 nan 0.000 0.489 173 P HA -0.146 nan 4.420 nan 0.000 0.230 173 P C 1.109 178.425 177.300 0.026 0.000 1.158 173 P CA 0.937 64.067 63.100 0.050 0.000 0.769 173 P CB 0.448 32.083 31.700 -0.109 0.000 0.807 174 E N -0.294 119.932 120.200 0.044 0.000 2.479 174 E HA 0.043 4.393 4.350 -0.001 0.000 0.193 174 E C 0.520 177.109 176.600 -0.019 0.000 1.049 174 E CA -0.049 56.361 56.400 0.017 0.000 0.870 174 E CB -0.495 29.225 29.700 0.033 0.000 0.944 174 E HN 0.004 nan 8.360 nan 0.000 0.492 175 S N 0.655 116.346 115.700 -0.015 0.000 2.592 175 S HA 0.190 4.660 4.470 -0.001 0.000 0.271 175 S C 1.120 175.689 174.600 -0.052 0.000 1.326 175 S CA -0.607 57.550 58.200 -0.071 0.000 1.024 175 S CB 0.557 63.751 63.200 -0.009 0.000 0.921 175 S HN 0.373 nan 8.310 nan 0.000 0.527 176 I N 3.925 124.461 120.570 -0.056 0.000 2.567 176 I HA -0.107 4.063 4.170 -0.001 0.000 0.257 176 I C 1.362 177.440 176.117 -0.065 0.000 1.184 176 I CA 1.187 62.457 61.300 -0.051 0.000 1.451 176 I CB -0.001 37.978 38.000 -0.035 0.000 1.089 176 I HN 0.709 nan 8.210 nan 0.000 0.441 177 L N 0.058 121.241 121.223 -0.067 0.000 2.313 177 L HA -0.025 4.314 4.340 -0.001 0.000 0.214 177 L C 0.738 177.548 176.870 -0.101 0.000 1.119 177 L CA 0.530 55.316 54.840 -0.091 0.000 0.809 177 L CB -0.261 41.725 42.059 -0.121 0.000 0.933 177 L HN 0.091 nan 8.230 nan 0.000 0.449 178 T N -0.291 114.215 114.554 -0.081 0.000 3.162 178 T HA 0.074 4.424 4.350 -0.001 0.000 0.316 178 T C 1.307 175.938 174.700 -0.116 0.000 1.182 178 T CA -0.142 61.903 62.100 -0.092 0.000 1.015 178 T CB 0.791 69.634 68.868 -0.041 0.000 1.089 178 T HN 0.176 nan 8.240 nan 0.000 0.646 179 T N 1.557 116.014 114.554 -0.163 0.000 2.649 179 T HA -0.204 4.145 4.350 -0.001 0.000 0.268 179 T C 1.188 175.625 174.700 -0.439 0.000 1.036 179 T CA 1.404 63.321 62.100 -0.305 0.000 1.157 179 T CB -0.207 68.444 68.868 -0.361 0.000 0.861 179 T HN 0.643 nan 8.240 nan 0.000 0.445 180 H N -0.162 118.874 119.070 -0.056 0.000 2.488 180 H HA 0.406 4.962 4.556 -0.000 0.000 0.294 180 H C 2.007 177.293 175.328 -0.069 0.000 1.088 180 H CA -0.007 56.010 56.048 -0.051 0.000 1.086 180 H CB -0.139 29.598 29.762 -0.043 0.000 1.569 180 H HN 0.425 nan 8.280 nan 0.000 0.548 181 G N 0.686 109.477 108.800 -0.015 0.000 2.448 181 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.219 181 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.219 181 G C 1.804 176.681 174.900 -0.037 0.000 1.127 181 G CA 0.802 45.877 45.100 -0.041 0.000 0.766 181 G HN 0.436 nan 8.290 nan 0.000 0.552 182 A N 0.947 123.761 122.820 -0.010 0.000 1.877 182 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 182 A C 2.305 179.892 177.584 0.005 0.000 1.186 182 A CA 1.851 53.890 52.037 0.003 0.000 0.620 182 A CB -0.490 18.520 19.000 0.016 0.000 0.822 182 A HN 0.376 nan 8.150 nan 0.000 0.443 183 R N -0.410 120.101 120.500 0.020 0.000 2.081 183 R HA -0.072 4.268 4.340 -0.001 0.000 0.235 183 R C 2.118 178.396 176.300 -0.036 0.000 1.131 183 R CA 1.475 57.581 56.100 0.010 0.000 0.960 183 R CB -0.421 29.895 30.300 0.027 0.000 0.856 183 R HN 0.514 nan 8.270 nan 0.000 0.436 184 L N 0.894 122.068 121.223 -0.081 0.000 1.989 184 L HA -0.224 4.116 4.340 -0.001 0.000 0.211 184 L C 2.397 179.173 176.870 -0.156 0.000 1.071 184 L CA 1.617 56.341 54.840 -0.194 0.000 0.749 184 L CB -0.467 41.410 42.059 -0.303 0.000 0.890 184 L HN 0.446 nan 8.230 nan 0.000 0.431 185 L N -0.122 121.041 121.223 -0.101 0.000 2.046 185 L HA -0.287 4.052 4.340 -0.001 0.000 0.208 185 L C 2.504 179.374 176.870 -0.000 0.000 1.077 185 L CA 1.853 56.675 54.840 -0.030 0.000 0.747 185 L CB -0.382 41.669 42.059 -0.015 0.000 0.896 185 L HN 0.461 nan 8.230 nan 0.000 0.432 186 E N -0.497 119.707 120.200 0.006 0.000 2.077 186 E HA -0.280 4.069 4.350 -0.001 0.000 0.193 186 E C 2.051 178.673 176.600 0.038 0.000 0.989 186 E CA 1.355 57.776 56.400 0.035 0.000 0.800 186 E CB 0.032 29.759 29.700 0.045 0.000 0.746 186 E HN 0.598 nan 8.360 nan 0.000 0.452 187 Q N -0.548 119.261 119.800 0.015 0.000 2.224 187 Q HA -0.087 4.253 4.340 -0.001 0.000 0.203 187 Q C 2.083 178.120 176.000 0.062 0.000 0.970 187 Q CA 1.548 57.368 55.803 0.029 0.000 0.865 187 Q CB 0.137 28.864 28.738 -0.017 0.000 0.922 187 Q HN 0.277 nan 8.270 nan 0.000 0.445 188 T N 1.368 115.941 114.554 0.031 0.000 2.812 188 T HA -0.096 4.253 4.350 -0.001 0.000 0.264 188 T C 1.744 176.531 174.700 0.146 0.000 1.042 188 T CA 0.634 62.769 62.100 0.059 0.000 1.140 188 T CB -0.160 68.754 68.868 0.077 0.000 0.870 188 T HN 0.094 nan 8.240 nan 0.000 0.445 189 L N 1.566 122.835 121.223 0.076 0.000 2.046 189 L HA 0.081 4.421 4.340 -0.001 0.000 0.208 189 L C 2.611 179.531 176.870 0.084 0.000 1.077 189 L CA 1.752 56.617 54.840 0.042 0.000 0.747 189 L CB -1.058 40.962 42.059 -0.066 0.000 0.896 189 L HN 0.228 nan 8.230 nan 0.000 0.432 190 A N -1.142 121.739 122.820 0.102 0.000 1.883 190 A HA -0.310 4.009 4.320 -0.001 0.000 0.217 190 A C 2.190 179.862 177.584 0.146 0.000 1.186 190 A CA 1.863 53.965 52.037 0.107 0.000 0.624 190 A CB -1.609 17.453 19.000 0.103 0.000 0.822 190 A HN 0.742 nan 8.150 nan 0.000 0.444 191 W N 0.682 121.976 121.300 -0.011 0.000 2.342 191 W HA -0.148 4.511 4.660 -0.001 0.000 0.297 191 W C 2.331 178.840 176.519 -0.017 0.000 1.213 191 W CA 2.291 59.630 57.345 -0.010 0.000 1.251 191 W CB -0.079 29.372 29.460 -0.015 0.000 1.136 191 W HN 0.361 nan 8.180 nan 0.000 0.526 192 A N 0.032 123.031 122.820 0.298 0.000 1.930 192 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 192 A C 1.995 179.528 177.584 -0.085 0.000 1.175 192 A CA 1.746 53.843 52.037 0.101 0.000 0.627 192 A CB -0.826 18.290 19.000 0.193 0.000 0.815 192 A HN 0.412 nan 8.150 nan 0.000 0.443 193 L N -1.071 120.131 121.223 -0.035 0.000 2.354 193 L HA 0.158 4.497 4.340 -0.001 0.000 0.212 193 L C 1.661 178.486 176.870 -0.076 0.000 1.091 193 L CA 0.362 55.174 54.840 -0.047 0.000 0.828 193 L CB -0.169 41.888 42.059 -0.003 0.000 0.973 193 L HN 0.305 nan 8.230 nan 0.000 0.461 194 A N 2.721 125.487 122.820 -0.090 0.000 2.981 194 A HA 0.180 4.500 4.320 -0.001 0.000 0.280 194 A C 0.497 177.984 177.584 -0.162 0.000 1.797 194 A CA -0.362 51.619 52.037 -0.093 0.000 1.456 194 A CB -0.925 18.040 19.000 -0.058 0.000 1.057 194 A HN 0.341 nan 8.150 nan 0.000 0.602 195 K N 0.000 120.318 120.400 -0.137 0.000 2.780 195 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 195 K CA 0.000 56.197 56.287 -0.150 0.000 0.838 195 K CB 0.000 32.438 32.500 -0.104 0.000 1.064 195 K HN 0.000 nan 8.250 nan 0.000 0.543