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 2bv1_1_A DATA FIRST_RESID 58 DATA SEQUENCE KDVLSAAEVM QWSQSLEKLL ANQTGQNVFG SFLKSEFSEE NIEFWLACED DATA SEQUENCE YKKTESDLLP CKAEEIYKAF VHSDAAKQIN IDFRTRESTA KKIKAPTPTC DATA SEQUENCE FDEAQKVIYT LMEKDSYPRF LKSDIYLNLL NDLQ 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 58 K HA 0.000 nan 4.320 nan 0.000 0.191 58 K C 0.000 176.608 176.600 0.013 0.000 0.988 58 K CA 0.000 56.294 56.287 0.012 0.000 0.838 58 K CB 0.000 32.509 32.500 0.015 0.000 1.064 59 D N 1.912 122.319 120.400 0.012 0.000 2.382 59 D HA 0.251 5.279 4.640 0.647 0.000 0.245 59 D C 1.521 177.834 176.300 0.022 0.000 1.120 59 D CA 0.552 54.559 54.000 0.012 0.000 0.890 59 D CB 1.939 42.743 40.800 0.006 0.000 1.201 59 D HN 0.744 nan 8.370 nan 0.000 0.433 60 V N -0.490 119.440 119.914 0.027 0.000 3.612 60 V HA 0.355 4.863 4.120 0.647 0.000 0.268 60 V C 0.106 176.233 176.094 0.056 0.000 1.365 60 V CA 0.034 62.360 62.300 0.043 0.000 1.044 60 V CB 0.129 31.978 31.823 0.044 0.000 0.820 60 V HN 0.285 nan 8.190 nan 0.000 0.444 61 L N 1.235 122.479 121.223 0.035 0.000 2.556 61 L HA 0.836 5.564 4.340 0.647 0.000 0.257 61 L C -0.673 176.182 176.870 -0.024 0.000 0.955 61 L CA 0.324 55.179 54.840 0.025 0.000 0.850 61 L CB 2.291 44.374 42.059 0.041 0.000 1.398 61 L HN 0.426 nan 8.230 nan 0.000 0.412 62 S N 1.913 117.573 115.700 -0.066 0.000 2.599 62 S HA 0.821 5.679 4.470 0.647 0.000 0.287 62 S C 0.670 175.169 174.600 -0.168 0.000 1.105 62 S CA -0.160 57.984 58.200 -0.094 0.000 0.899 62 S CB 1.577 64.736 63.200 -0.070 0.000 1.100 62 S HN 1.085 nan 8.310 nan 0.000 0.482 63 A N 1.634 124.361 122.820 -0.155 0.000 1.940 63 A HA 0.178 4.887 4.320 0.647 0.000 0.219 63 A C 2.318 179.777 177.584 -0.209 0.000 1.176 63 A CA 2.013 53.933 52.037 -0.196 0.000 0.631 63 A CB -1.635 17.276 19.000 -0.147 0.000 0.814 63 A HN 1.505 nan 8.150 nan 0.000 0.446 64 A N -0.175 122.555 122.820 -0.149 0.000 1.883 64 A HA -0.206 4.503 4.320 0.647 0.000 0.217 64 A C 2.000 179.485 177.584 -0.165 0.000 1.186 64 A CA 2.304 54.268 52.037 -0.122 0.000 0.624 64 A CB -0.534 18.421 19.000 -0.074 0.000 0.822 64 A HN 0.556 nan 8.150 nan 0.000 0.444 65 E N -0.005 120.077 120.200 -0.197 0.000 2.051 65 E HA -0.119 4.620 4.350 0.647 0.000 0.192 65 E C 1.813 178.021 176.600 -0.653 0.000 0.991 65 E CA 1.713 57.965 56.400 -0.245 0.000 0.799 65 E CB -0.521 29.102 29.700 -0.129 0.000 0.748 65 E HN 0.240 nan 8.360 nan 0.000 0.449 66 V N 0.760 120.151 119.914 -0.870 0.000 2.407 66 V HA -0.285 4.224 4.120 0.647 0.000 0.248 66 V C 2.458 178.211 176.094 -0.569 0.000 1.055 66 V CA 2.058 63.559 62.300 -1.333 0.000 1.049 66 V CB -0.554 30.693 31.823 -0.960 0.000 0.662 66 V HN 0.341 nan 8.190 nan 0.000 0.455 67 M N -0.923 118.491 119.600 -0.310 0.000 2.080 67 M HA -0.237 4.632 4.480 0.647 0.000 0.260 67 M C 2.391 178.698 176.300 0.012 0.000 1.068 67 M CA 1.770 57.022 55.300 -0.080 0.000 1.109 67 M CB -0.585 31.966 32.600 -0.083 0.000 1.342 67 M HN 0.262 nan 8.290 nan 0.000 0.405 68 Q N -0.449 119.331 119.800 -0.033 0.000 2.248 68 Q HA -0.193 4.536 4.340 0.647 0.000 0.208 68 Q C 1.794 177.949 176.000 0.257 0.000 0.984 68 Q CA 1.434 57.288 55.803 0.085 0.000 0.875 68 Q CB -0.338 28.448 28.738 0.079 0.000 0.910 68 Q HN 0.652 nan 8.270 nan 0.000 0.433 69 W N 0.643 122.019 121.300 0.127 0.000 2.392 69 W HA -0.086 4.963 4.660 0.647 0.000 0.279 69 W C 2.326 178.917 176.519 0.119 0.000 1.225 69 W CA 1.285 58.708 57.345 0.130 0.000 1.233 69 W CB -1.278 28.314 29.460 0.219 0.000 1.122 69 W HN 0.219 nan 8.180 nan 0.000 0.561 70 S N -0.426 115.434 115.700 0.267 0.000 2.555 70 S HA -0.109 4.749 4.470 0.647 0.000 0.230 70 S C 1.591 176.275 174.600 0.140 0.000 0.978 70 S CA 0.606 58.858 58.200 0.087 0.000 0.934 70 S CB -0.202 63.008 63.200 0.016 0.000 0.766 70 S HN 0.225 nan 8.310 nan 0.000 0.533 71 Q N 1.451 121.350 119.800 0.165 0.000 2.083 71 Q HA 0.087 4.815 4.340 0.647 0.000 0.198 71 Q C 0.889 176.968 176.000 0.131 0.000 0.969 71 Q CA 1.256 57.132 55.803 0.121 0.000 0.838 71 Q CB -0.106 28.689 28.738 0.096 0.000 0.900 71 Q HN 0.816 nan 8.270 nan 0.000 0.436 72 S N -1.740 114.038 115.700 0.130 0.000 2.565 72 S HA 0.201 5.060 4.470 0.647 0.000 0.274 72 S C 0.196 174.598 174.600 -0.329 0.000 1.144 72 S CA -0.730 57.459 58.200 -0.018 0.000 0.849 72 S CB 0.690 63.879 63.200 -0.018 0.000 1.103 72 S HN 0.048 nan 8.310 nan 0.000 0.455 73 L N 1.726 122.417 121.223 -0.888 0.000 2.079 73 L HA 0.036 4.765 4.340 0.647 0.000 0.210 73 L C 2.419 178.950 176.870 -0.565 0.000 1.081 73 L CA 2.637 56.718 54.840 -1.264 0.000 0.752 73 L CB -0.877 40.350 42.059 -1.387 0.000 0.896 73 L HN 1.030 nan 8.230 nan 0.000 0.433 74 E N -0.484 119.577 120.200 -0.232 0.000 2.085 74 E HA -0.267 4.471 4.350 0.647 0.000 0.194 74 E C 2.026 178.580 176.600 -0.077 0.000 0.994 74 E CA 1.472 57.834 56.400 -0.062 0.000 0.801 74 E CB -0.022 29.700 29.700 0.037 0.000 0.743 74 E HN 0.578 nan 8.360 nan 0.000 0.453 75 K N 0.192 120.561 120.400 -0.052 0.000 2.097 75 K HA -0.142 4.567 4.320 0.647 0.000 0.205 75 K C 2.326 178.918 176.600 -0.013 0.000 1.050 75 K CA 0.882 57.189 56.287 0.033 0.000 0.938 75 K CB -0.245 32.330 32.500 0.124 0.000 0.718 75 K HN 0.156 nan 8.250 nan 0.000 0.442 76 L N 1.699 122.833 121.223 -0.149 0.000 2.012 76 L HA -0.149 4.580 4.340 0.647 0.000 0.210 76 L C 1.903 178.485 176.870 -0.480 0.000 1.073 76 L CA 1.613 56.189 54.840 -0.440 0.000 0.748 76 L CB -0.369 41.417 42.059 -0.455 0.000 0.891 76 L HN 0.092 nan 8.230 nan 0.000 0.431 77 L N -0.596 120.400 121.223 -0.377 0.000 2.376 77 L HA -0.028 4.701 4.340 0.647 0.000 0.219 77 L C 2.413 179.229 176.870 -0.090 0.000 1.133 77 L CA 0.671 55.342 54.840 -0.283 0.000 0.816 77 L CB -0.807 40.983 42.059 -0.449 0.000 0.933 77 L HN 0.368 nan 8.230 nan 0.000 0.449 78 A N -0.701 122.088 122.820 -0.052 0.000 2.167 78 A HA -0.060 4.648 4.320 0.647 0.000 0.214 78 A C 1.016 178.619 177.584 0.032 0.000 1.151 78 A CA 0.301 52.355 52.037 0.029 0.000 0.735 78 A CB -0.342 18.688 19.000 0.049 0.000 0.802 78 A HN 0.378 nan 8.150 nan 0.000 0.467 79 N N 0.100 118.790 118.700 -0.018 0.000 2.425 79 N HA 0.149 5.277 4.740 0.647 0.000 0.268 79 N C 0.558 176.042 175.510 -0.044 0.000 0.991 79 N CA -0.147 52.920 53.050 0.029 0.000 0.931 79 N CB 1.537 40.120 38.487 0.159 0.000 1.130 79 N HN 0.202 nan 8.380 nan 0.000 0.493 80 Q N 2.533 122.348 119.800 0.025 0.000 2.084 80 Q HA -0.076 4.652 4.340 0.647 0.000 0.202 80 Q C 1.171 177.169 176.000 -0.002 0.000 0.978 80 Q CA 2.112 57.924 55.803 0.016 0.000 0.844 80 Q CB -0.250 28.515 28.738 0.044 0.000 0.898 80 Q HN 0.696 nan 8.270 nan 0.000 0.426 81 T N -0.647 113.936 114.554 0.050 0.000 2.821 81 T HA -0.051 4.687 4.350 0.647 0.000 0.267 81 T C 1.548 176.189 174.700 -0.098 0.000 1.046 81 T CA 1.097 63.247 62.100 0.083 0.000 1.139 81 T CB -0.702 68.309 68.868 0.239 0.000 0.871 81 T HN 0.590 nan 8.240 nan 0.000 0.454 82 G N 0.870 109.374 108.800 -0.494 0.000 2.440 82 G HA2 -0.247 4.101 3.960 0.647 0.000 0.218 82 G HA3 -0.247 4.101 3.960 0.647 0.000 0.218 82 G C 1.488 176.032 174.900 -0.594 0.000 1.154 82 G CA 0.682 44.981 45.100 -1.335 0.000 0.767 82 G HN 0.453 nan 8.290 nan 0.000 0.552 83 Q N 0.079 119.677 119.800 -0.337 0.000 2.061 83 Q HA -0.136 4.592 4.340 0.647 0.000 0.204 83 Q C 2.547 178.499 176.000 -0.078 0.000 0.984 83 Q CA 1.612 57.327 55.803 -0.146 0.000 0.846 83 Q CB -0.238 28.465 28.738 -0.058 0.000 0.902 83 Q HN 0.637 nan 8.270 nan 0.000 0.421 84 N N -0.707 117.960 118.700 -0.054 0.000 2.120 84 N HA -0.151 4.977 4.740 0.647 0.000 0.188 84 N C 1.759 177.282 175.510 0.023 0.000 1.024 84 N CA 1.242 54.289 53.050 -0.004 0.000 0.852 84 N CB 0.077 38.583 38.487 0.031 0.000 1.003 84 N HN -0.001 nan 8.380 nan 0.000 0.424 85 V N 0.688 120.631 119.914 0.048 0.000 2.379 85 V HA -0.175 4.333 4.120 0.647 0.000 0.245 85 V C 1.821 177.999 176.094 0.140 0.000 1.044 85 V CA 1.246 63.655 62.300 0.181 0.000 1.036 85 V CB -0.629 31.414 31.823 0.368 0.000 0.664 85 V HN 0.261 nan 8.190 nan 0.000 0.453 86 F N 2.296 122.042 119.950 -0.340 0.000 2.102 86 F HA -0.045 4.876 4.527 0.656 0.000 0.298 86 F C 2.239 177.893 175.800 -0.243 0.000 1.105 86 F CA 1.436 59.021 58.000 -0.691 0.000 1.239 86 F CB -1.149 37.343 39.000 -0.848 0.000 0.991 86 F HN 0.151 nan 8.300 nan 0.000 0.474 87 G N -0.479 108.172 108.800 -0.249 0.000 2.513 87 G HA2 -0.338 4.011 3.960 0.647 0.000 0.219 87 G HA3 -0.338 4.011 3.960 0.647 0.000 0.219 87 G C 1.844 176.651 174.900 -0.154 0.000 1.160 87 G CA 1.355 46.317 45.100 -0.232 0.000 0.767 87 G HN 0.458 nan 8.290 nan 0.000 0.571 88 S N 0.314 115.991 115.700 -0.039 0.000 2.368 88 S HA -0.100 4.759 4.470 0.647 0.000 0.225 88 S C 1.897 176.508 174.600 0.017 0.000 1.030 88 S CA 1.242 59.445 58.200 0.005 0.000 0.999 88 S CB -0.395 62.852 63.200 0.079 0.000 0.844 88 S HN 0.458 nan 8.310 nan 0.000 0.459 89 F N 2.571 122.492 119.950 -0.047 0.000 2.134 89 F HA -0.063 4.868 4.527 0.673 0.000 0.299 89 F C 1.776 177.492 175.800 -0.140 0.000 1.097 89 F CA 1.204 59.203 58.000 -0.001 0.000 1.264 89 F CB -0.379 38.770 39.000 0.249 0.000 1.001 89 F HN 0.078 nan 8.300 nan 0.000 0.479 90 L N 0.171 121.190 121.223 -0.341 0.000 2.046 90 L HA -0.231 4.498 4.340 0.647 0.000 0.208 90 L C 2.583 179.225 176.870 -0.381 0.000 1.077 90 L CA 1.703 56.272 54.840 -0.452 0.000 0.747 90 L CB -0.826 40.942 42.059 -0.484 0.000 0.896 90 L HN 0.126 nan 8.230 nan 0.000 0.432 91 K N 0.297 120.519 120.400 -0.296 0.000 2.026 91 K HA -0.180 4.529 4.320 0.647 0.000 0.208 91 K C 2.333 178.672 176.600 -0.436 0.000 1.048 91 K CA 1.757 57.880 56.287 -0.274 0.000 0.929 91 K CB -0.063 32.336 32.500 -0.169 0.000 0.713 91 K HN 0.345 nan 8.250 nan 0.000 0.439 92 S N 0.368 115.824 115.700 -0.407 0.000 2.440 92 S HA -0.139 4.720 4.470 0.647 0.000 0.238 92 S C 1.425 175.614 174.600 -0.686 0.000 1.010 92 S CA 1.117 59.027 58.200 -0.484 0.000 0.972 92 S CB -0.072 62.960 63.200 -0.281 0.000 0.774 92 S HN 0.308 nan 8.310 nan 0.000 0.501 93 E N -0.095 119.711 120.200 -0.656 0.000 2.501 93 E HA 0.254 4.993 4.350 0.647 0.000 0.201 93 E C -0.788 175.696 176.600 -0.193 0.000 1.016 93 E CA -0.460 55.661 56.400 -0.465 0.000 0.920 93 E CB 0.031 29.404 29.700 -0.544 0.000 1.023 93 E HN 0.591 nan 8.360 nan 0.000 0.474 94 F N 0.698 120.559 119.950 -0.147 0.000 3.048 94 F HA -0.266 4.246 4.527 -0.024 0.000 0.269 94 F C 0.880 176.625 175.800 -0.092 0.000 0.960 94 F CA 0.855 58.796 58.000 -0.098 0.000 0.909 94 F CB -2.387 36.571 39.000 -0.070 0.000 0.837 94 F HN 0.030 nan 8.300 nan 0.000 0.768 95 S N -1.517 114.163 115.700 -0.032 0.000 2.952 95 S HA 0.116 4.975 4.470 0.647 0.000 0.251 95 S C 1.336 175.889 174.600 -0.079 0.000 1.021 95 S CA 0.015 58.193 58.200 -0.037 0.000 1.067 95 S CB 0.289 63.456 63.200 -0.055 0.000 1.002 95 S HN 0.494 nan 8.310 nan 0.000 0.574 96 E N 2.860 123.011 120.200 -0.083 0.000 2.347 96 E HA -0.207 4.532 4.350 0.647 0.000 0.196 96 E C 1.534 178.137 176.600 0.005 0.000 1.008 96 E CA 1.159 57.505 56.400 -0.091 0.000 0.852 96 E CB -0.407 29.239 29.700 -0.090 0.000 0.783 96 E HN 0.816 nan 8.360 nan 0.000 0.505 97 E N 1.642 121.886 120.200 0.074 0.000 2.219 97 E HA -0.232 4.507 4.350 0.647 0.000 0.198 97 E C 1.169 177.813 176.600 0.073 0.000 0.998 97 E CA 1.072 57.578 56.400 0.177 0.000 0.818 97 E CB -0.498 29.329 29.700 0.212 0.000 0.741 97 E HN 0.198 nan 8.360 nan 0.000 0.477 98 N N 1.193 119.911 118.700 0.030 0.000 2.106 98 N HA -0.064 5.065 4.740 0.647 0.000 0.188 98 N C 2.097 177.653 175.510 0.077 0.000 1.029 98 N CA 1.214 54.294 53.050 0.049 0.000 0.848 98 N CB -0.341 38.157 38.487 0.018 0.000 1.007 98 N HN 0.304 nan 8.380 nan 0.000 0.423 99 I N 1.253 121.820 120.570 -0.004 0.000 2.500 99 I HA -0.141 4.417 4.170 0.647 0.000 0.252 99 I C 1.686 177.845 176.117 0.070 0.000 1.142 99 I CA 1.040 62.358 61.300 0.030 0.000 1.451 99 I CB 0.080 38.022 38.000 -0.096 0.000 1.093 99 I HN 0.124 nan 8.210 nan 0.000 0.430 100 E N 0.314 120.519 120.200 0.008 0.000 2.077 100 E HA -0.267 4.472 4.350 0.647 0.000 0.193 100 E C 2.011 178.429 176.600 -0.304 0.000 0.989 100 E CA 1.453 57.846 56.400 -0.013 0.000 0.800 100 E CB -0.236 29.561 29.700 0.160 0.000 0.746 100 E HN 0.485 nan 8.360 nan 0.000 0.452 101 F N 0.401 119.875 119.950 -0.793 0.000 2.095 101 F HA -0.223 4.692 4.527 0.646 0.000 0.298 101 F C 2.060 177.604 175.800 -0.427 0.000 1.104 101 F CA 1.665 59.026 58.000 -1.066 0.000 1.232 101 F CB -0.535 37.960 39.000 -0.843 0.000 0.987 101 F HN 0.091 nan 8.300 nan 0.000 0.475 102 W N 1.024 122.083 121.300 -0.400 0.000 2.335 102 W HA -0.227 4.821 4.660 0.646 0.000 0.311 102 W C 2.100 178.432 176.519 -0.312 0.000 1.213 102 W CA 2.493 59.639 57.345 -0.332 0.000 1.274 102 W CB -0.514 28.905 29.460 -0.069 0.000 1.148 102 W HN 0.060 nan 8.180 nan 0.000 0.498 103 L N 0.379 121.600 121.223 -0.003 0.000 2.083 103 L HA -0.192 4.537 4.340 0.647 0.000 0.209 103 L C 2.694 179.409 176.870 -0.257 0.000 1.083 103 L CA 1.340 56.115 54.840 -0.107 0.000 0.752 103 L CB -1.358 40.738 42.059 0.062 0.000 0.899 103 L HN 0.103 nan 8.230 nan 0.000 0.433 104 A N -0.903 121.733 122.820 -0.307 0.000 1.933 104 A HA -0.213 4.495 4.320 0.647 0.000 0.218 104 A C 2.391 179.746 177.584 -0.382 0.000 1.175 104 A CA 1.783 53.656 52.037 -0.275 0.000 0.628 104 A CB -1.095 17.772 19.000 -0.220 0.000 0.814 104 A HN 0.537 nan 8.150 nan 0.000 0.444 105 C N -0.574 118.330 119.300 -0.661 0.000 2.440 105 C HA -0.040 4.809 4.460 0.647 0.000 0.278 105 C C 2.662 177.440 174.990 -0.354 0.000 1.295 105 C CA 0.961 59.630 59.018 -0.581 0.000 1.738 105 C CB -0.956 26.298 27.740 -0.809 0.000 1.987 105 C HN 0.584 nan 8.230 nan 0.000 0.492 106 E N 1.161 121.053 120.200 -0.514 0.000 2.077 106 E HA -0.207 4.531 4.350 0.647 0.000 0.193 106 E C 1.649 178.123 176.600 -0.211 0.000 0.989 106 E CA 1.923 58.071 56.400 -0.419 0.000 0.800 106 E CB -0.659 28.709 29.700 -0.552 0.000 0.746 106 E HN 0.819 nan 8.360 nan 0.000 0.452 107 D N -0.446 119.853 120.400 -0.168 0.000 2.183 107 D HA -0.200 4.829 4.640 0.647 0.000 0.203 107 D C 2.048 178.333 176.300 -0.025 0.000 0.969 107 D CA 0.635 54.586 54.000 -0.082 0.000 0.842 107 D CB -0.367 40.396 40.800 -0.061 0.000 0.957 107 D HN 0.194 nan 8.370 nan 0.000 0.484 108 Y N 1.057 121.281 120.300 -0.128 0.000 2.224 108 Y HA -0.056 4.883 4.550 0.648 0.000 0.289 108 Y C 1.849 177.730 175.900 -0.032 0.000 1.146 108 Y CA 1.589 59.660 58.100 -0.048 0.000 1.182 108 Y CB -0.008 38.451 38.460 -0.001 0.000 0.983 108 Y HN -0.133 nan 8.280 nan 0.000 0.524 109 K N 0.117 120.486 120.400 -0.052 0.000 2.288 109 K HA -0.091 4.617 4.320 0.647 0.000 0.201 109 K C 1.061 177.568 176.600 -0.156 0.000 1.048 109 K CA 1.289 57.505 56.287 -0.118 0.000 0.956 109 K CB -0.002 32.464 32.500 -0.057 0.000 0.746 109 K HN 0.313 nan 8.250 nan 0.000 0.461 110 K N 0.302 120.620 120.400 -0.136 0.000 2.437 110 K HA 0.099 4.808 4.320 0.647 0.000 0.205 110 K C -0.243 176.284 176.600 -0.122 0.000 1.026 110 K CA 0.020 56.240 56.287 -0.113 0.000 1.153 110 K CB 1.090 33.541 32.500 -0.082 0.000 0.863 110 K HN -0.112 nan 8.250 nan 0.000 0.502 111 T N 2.430 116.874 114.554 -0.183 0.000 2.882 111 T HA 0.054 4.793 4.350 0.647 0.000 0.287 111 T C -0.139 174.465 174.700 -0.160 0.000 0.992 111 T CA -0.742 61.261 62.100 -0.162 0.000 1.076 111 T CB 0.945 69.701 68.868 -0.187 0.000 0.961 111 T HN 0.311 nan 8.240 nan 0.000 0.490 112 E N 1.711 121.850 120.200 -0.102 0.000 2.392 112 E HA 0.134 4.872 4.350 0.647 0.000 0.264 112 E C 1.159 177.705 176.600 -0.089 0.000 1.024 112 E CA -0.299 56.051 56.400 -0.082 0.000 0.903 112 E CB 0.729 30.398 29.700 -0.051 0.000 0.963 112 E HN 0.453 nan 8.360 nan 0.000 0.432 113 S N 2.860 118.513 115.700 -0.079 0.000 2.372 113 S HA -0.243 4.616 4.470 0.647 0.000 0.227 113 S C 1.171 175.744 174.600 -0.046 0.000 1.044 113 S CA 2.006 60.164 58.200 -0.071 0.000 1.050 113 S CB -0.461 62.707 63.200 -0.053 0.000 0.901 113 S HN 0.669 nan 8.310 nan 0.000 0.447 114 D N 0.777 121.157 120.400 -0.032 0.000 2.228 114 D HA -0.058 4.971 4.640 0.647 0.000 0.203 114 D C 1.419 177.715 176.300 -0.006 0.000 0.988 114 D CA 0.921 54.911 54.000 -0.016 0.000 0.864 114 D CB -0.201 40.591 40.800 -0.014 0.000 0.928 114 D HN 0.447 nan 8.370 nan 0.000 0.469 115 L N 0.099 121.314 121.223 -0.013 0.000 2.667 115 L HA 0.179 4.908 4.340 0.647 0.000 0.232 115 L C 1.955 178.846 176.870 0.036 0.000 1.138 115 L CA -0.129 54.716 54.840 0.009 0.000 0.921 115 L CB 0.246 42.307 42.059 0.003 0.000 1.180 115 L HN -0.029 nan 8.230 nan 0.000 0.487 116 L N 0.422 121.654 121.223 0.016 0.000 2.056 116 L HA -0.091 4.638 4.340 0.647 0.000 0.207 116 L C -0.145 176.848 176.870 0.205 0.000 1.078 116 L CA 1.300 56.192 54.840 0.086 0.000 0.749 116 L CB -1.691 40.357 42.059 -0.019 0.000 0.901 116 L HN 0.229 nan 8.230 nan 0.000 0.433 117 P HA -0.153 nan 4.420 nan 0.000 0.215 117 P C 1.849 179.222 177.300 0.121 0.000 1.157 117 P CA 1.506 64.667 63.100 0.101 0.000 0.874 117 P CB -0.089 31.642 31.700 0.051 0.000 0.790 118 C N -0.823 118.540 119.300 0.105 0.000 2.432 118 C HA -0.098 4.750 4.460 0.647 0.000 0.277 118 C C 2.665 177.742 174.990 0.145 0.000 1.249 118 C CA 1.104 60.183 59.018 0.101 0.000 1.725 118 C CB -1.371 26.411 27.740 0.070 0.000 2.028 118 C HN 0.173 nan 8.230 nan 0.000 0.477 119 K N 1.603 122.119 120.400 0.192 0.000 2.032 119 K HA -0.071 4.638 4.320 0.647 0.000 0.209 119 K C 2.032 178.827 176.600 0.326 0.000 1.048 119 K CA 1.971 58.415 56.287 0.261 0.000 0.927 119 K CB -0.680 32.022 32.500 0.338 0.000 0.712 119 K HN 0.392 nan 8.250 nan 0.000 0.441 120 A N 0.384 123.453 122.820 0.416 0.000 1.883 120 A HA -0.188 4.520 4.320 0.647 0.000 0.217 120 A C 2.314 180.112 177.584 0.356 0.000 1.186 120 A CA 2.633 54.914 52.037 0.406 0.000 0.624 120 A CB -1.299 17.851 19.000 0.250 0.000 0.822 120 A HN 0.529 nan 8.150 nan 0.000 0.444 121 E N -0.132 120.204 120.200 0.228 0.000 2.085 121 E HA -0.264 4.474 4.350 0.647 0.000 0.194 121 E C 1.926 178.651 176.600 0.209 0.000 0.994 121 E CA 1.714 58.233 56.400 0.199 0.000 0.801 121 E CB -0.767 29.001 29.700 0.114 0.000 0.743 121 E HN 0.847 nan 8.360 nan 0.000 0.453 122 E N -0.433 119.863 120.200 0.161 0.000 2.051 122 E HA -0.119 4.619 4.350 0.647 0.000 0.192 122 E C 2.288 178.953 176.600 0.108 0.000 0.991 122 E CA 1.160 57.623 56.400 0.104 0.000 0.799 122 E CB -0.187 29.563 29.700 0.084 0.000 0.748 122 E HN 0.623 nan 8.360 nan 0.000 0.449 123 I N 0.236 120.900 120.570 0.157 0.000 2.252 123 I HA -0.265 4.293 4.170 0.647 0.000 0.245 123 I C 2.393 178.676 176.117 0.276 0.000 1.102 123 I CA 1.097 62.503 61.300 0.177 0.000 1.385 123 I CB -0.360 37.518 38.000 -0.204 0.000 1.064 123 I HN 0.236 nan 8.210 nan 0.000 0.414 124 Y N 2.072 122.497 120.300 0.209 0.000 2.128 124 Y HA -0.380 4.561 4.550 0.651 0.000 0.284 124 Y C 2.734 178.721 175.900 0.145 0.000 1.154 124 Y CA 2.829 61.072 58.100 0.238 0.000 1.149 124 Y CB -0.343 38.264 38.460 0.245 0.000 0.976 124 Y HN 0.052 nan 8.280 nan 0.000 0.505 125 K N 0.242 120.672 120.400 0.051 0.000 2.097 125 K HA 0.107 4.816 4.320 0.647 0.000 0.205 125 K C 2.134 178.635 176.600 -0.165 0.000 1.050 125 K CA 1.288 57.510 56.287 -0.108 0.000 0.938 125 K CB -1.490 30.971 32.500 -0.066 0.000 0.718 125 K HN 0.586 nan 8.250 nan 0.000 0.442 126 A N -1.183 121.508 122.820 -0.216 0.000 2.014 126 A HA 0.367 5.076 4.320 0.647 0.000 0.218 126 A C 1.855 179.054 177.584 -0.642 0.000 1.163 126 A CA 1.450 53.185 52.037 -0.502 0.000 0.652 126 A CB -0.180 18.362 19.000 -0.763 0.000 0.808 126 A HN 0.482 nan 8.150 nan 0.000 0.449 127 F N -3.321 116.589 119.950 -0.067 0.000 2.675 127 F HA 0.172 5.084 4.527 0.643 0.000 0.315 127 F C 1.848 177.508 175.800 -0.234 0.000 0.888 127 F CA 0.305 58.233 58.000 -0.120 0.000 1.100 127 F CB 0.501 39.465 39.000 -0.059 0.000 0.908 127 F HN -0.063 nan 8.300 nan 0.000 0.657 128 V N -1.067 118.802 119.914 -0.076 0.000 2.672 128 V HA 0.010 4.518 4.120 0.647 0.000 0.242 128 V C 0.883 176.786 176.094 -0.319 0.000 1.059 128 V CA 0.453 62.642 62.300 -0.185 0.000 1.081 128 V CB -0.460 31.358 31.823 -0.008 0.000 0.752 128 V HN 0.230 nan 8.190 nan 0.000 0.472 129 H N 1.085 119.750 119.070 -0.675 0.000 2.897 129 H HA 0.005 4.949 4.556 0.646 0.000 0.347 129 H C 1.427 176.597 175.328 -0.264 0.000 1.068 129 H CA 0.684 56.347 56.048 -0.641 0.000 1.426 129 H CB 1.429 30.778 29.762 -0.688 0.000 1.410 129 H HN 0.281 nan 8.280 nan 0.000 0.597 130 S N 2.676 117.938 115.700 -0.730 0.000 2.413 130 S HA -0.249 4.609 4.470 0.647 0.000 0.237 130 S C 1.490 175.974 174.600 -0.195 0.000 1.044 130 S CA 1.720 59.667 58.200 -0.421 0.000 1.024 130 S CB -0.413 62.510 63.200 -0.460 0.000 0.829 130 S HN 0.848 nan 8.310 nan 0.000 0.475 131 D N 0.537 120.926 120.400 -0.019 0.000 2.427 131 D HA 0.699 5.727 4.640 0.647 0.000 0.224 131 D C 0.303 176.650 176.300 0.078 0.000 1.157 131 D CA 0.284 54.354 54.000 0.116 0.000 0.828 131 D CB -0.301 40.640 40.800 0.235 0.000 0.974 131 D HN 0.667 nan 8.370 nan 0.000 0.498 132 A N -0.454 122.375 122.820 0.015 0.000 2.462 132 A HA 0.635 5.344 4.320 0.647 0.000 0.243 132 A C 2.117 179.667 177.584 -0.057 0.000 1.076 132 A CA 0.482 52.486 52.037 -0.055 0.000 0.773 132 A CB 0.526 19.472 19.000 -0.089 0.000 1.010 132 A HN 0.914 nan 8.150 nan 0.000 0.493 133 A N 1.780 124.552 122.820 -0.080 0.000 1.933 133 A HA -0.017 4.692 4.320 0.647 0.000 0.218 133 A C 1.699 179.258 177.584 -0.042 0.000 1.175 133 A CA 1.751 53.752 52.037 -0.060 0.000 0.628 133 A CB -0.140 18.817 19.000 -0.071 0.000 0.814 133 A HN 0.643 nan 8.150 nan 0.000 0.444 134 K N 0.093 120.458 120.400 -0.058 0.000 2.681 134 K HA 0.240 4.949 4.320 0.647 0.000 0.211 134 K C 0.209 176.851 176.600 0.071 0.000 1.075 134 K CA -0.312 55.991 56.287 0.026 0.000 1.141 134 K CB 0.003 32.522 32.500 0.031 0.000 0.896 134 K HN 0.724 nan 8.250 nan 0.000 0.470 135 Q N 1.726 121.530 119.800 0.006 0.000 2.244 135 Q HA 0.107 4.835 4.340 0.647 0.000 0.278 135 Q C 0.193 176.180 176.000 -0.022 0.000 1.093 135 Q CA -0.052 55.739 55.803 -0.020 0.000 0.916 135 Q CB 0.175 28.882 28.738 -0.052 0.000 1.159 135 Q HN 0.620 nan 8.270 nan 0.000 0.384 136 I N 1.554 122.084 120.570 -0.065 0.000 2.696 136 I HA 0.152 4.711 4.170 0.647 0.000 0.284 136 I C -0.051 176.011 176.117 -0.091 0.000 1.129 136 I CA -0.449 60.784 61.300 -0.113 0.000 1.410 136 I CB 0.680 38.484 38.000 -0.327 0.000 1.399 136 I HN 0.427 nan 8.210 nan 0.000 0.579 137 N N 6.814 125.482 118.700 -0.053 0.000 3.245 137 N HA 0.304 5.432 4.740 0.647 0.000 0.296 137 N C -0.245 175.257 175.510 -0.013 0.000 1.254 137 N CA -0.121 52.916 53.050 -0.021 0.000 1.190 137 N CB -0.008 38.480 38.487 0.001 0.000 1.460 137 N HN 0.607 nan 8.380 nan 0.000 0.538 138 I N -2.066 118.486 120.570 -0.029 0.000 2.783 138 I HA 0.427 4.986 4.170 0.647 0.000 0.312 138 I C 0.470 176.603 176.117 0.027 0.000 0.988 138 I CA -1.037 60.263 61.300 -0.000 0.000 1.182 138 I CB 1.175 39.165 38.000 -0.017 0.000 1.368 138 I HN 0.026 nan 8.210 nan 0.000 0.511 139 D N 2.767 123.197 120.400 0.050 0.000 2.344 139 D HA -0.036 4.993 4.640 0.647 0.000 0.244 139 D C 0.729 177.094 176.300 0.108 0.000 1.134 139 D CA -0.393 53.659 54.000 0.088 0.000 0.930 139 D CB 1.456 42.309 40.800 0.089 0.000 1.175 139 D HN 0.733 nan 8.370 nan 0.000 0.437 140 F N 1.214 121.166 119.950 0.002 0.000 2.115 140 F HA -0.227 4.687 4.527 0.646 0.000 0.300 140 F C 2.458 178.266 175.800 0.013 0.000 1.092 140 F CA 1.653 59.655 58.000 0.003 0.000 1.245 140 F CB 0.004 39.003 39.000 -0.001 0.000 0.995 140 F HN 0.276 nan 8.300 nan 0.000 0.481 141 R N -0.858 119.627 120.500 -0.024 0.000 2.073 141 R HA -0.079 4.649 4.340 0.647 0.000 0.229 141 R C 2.142 178.372 176.300 -0.116 0.000 1.120 141 R CA 1.731 57.762 56.100 -0.114 0.000 0.967 141 R CB -0.786 29.536 30.300 0.036 0.000 0.862 141 R HN 0.253 nan 8.270 nan 0.000 0.436 142 T N 0.589 115.117 114.554 -0.045 0.000 2.746 142 T HA -0.154 4.585 4.350 0.647 0.000 0.267 142 T C 1.745 176.422 174.700 -0.039 0.000 1.039 142 T CA 1.149 63.237 62.100 -0.020 0.000 1.142 142 T CB -0.137 68.745 68.868 0.023 0.000 0.866 142 T HN 0.253 nan 8.240 nan 0.000 0.444 143 R N 0.916 121.373 120.500 -0.072 0.000 2.080 143 R HA -0.110 4.619 4.340 0.647 0.000 0.236 143 R C 2.461 178.703 176.300 -0.098 0.000 1.137 143 R CA 1.473 57.537 56.100 -0.060 0.000 0.943 143 R CB -0.084 30.168 30.300 -0.080 0.000 0.846 143 R HN 0.399 nan 8.270 nan 0.000 0.431 144 E N 0.228 120.258 120.200 -0.283 0.000 2.085 144 E HA -0.182 4.557 4.350 0.647 0.000 0.194 144 E C 1.996 178.507 176.600 -0.149 0.000 0.994 144 E CA 1.780 58.015 56.400 -0.275 0.000 0.801 144 E CB -0.182 29.231 29.700 -0.478 0.000 0.743 144 E HN 0.469 nan 8.360 nan 0.000 0.453 145 S N 0.478 116.102 115.700 -0.126 0.000 2.383 145 S HA -0.109 4.750 4.470 0.647 0.000 0.227 145 S C 2.175 176.725 174.600 -0.084 0.000 1.026 145 S CA 1.530 59.678 58.200 -0.088 0.000 0.981 145 S CB -0.570 62.591 63.200 -0.065 0.000 0.818 145 S HN 0.089 nan 8.310 nan 0.000 0.472 146 T N 2.842 117.364 114.554 -0.053 0.000 2.708 146 T HA 0.050 4.789 4.350 0.647 0.000 0.266 146 T C 2.240 176.872 174.700 -0.114 0.000 1.037 146 T CA 1.455 63.523 62.100 -0.053 0.000 1.146 146 T CB -0.907 68.015 68.868 0.091 0.000 0.865 146 T HN 0.638 nan 8.240 nan 0.000 0.435 147 A N 1.529 124.308 122.820 -0.067 0.000 1.940 147 A HA -0.176 4.532 4.320 0.647 0.000 0.219 147 A C 2.505 179.944 177.584 -0.241 0.000 1.176 147 A CA 1.854 53.756 52.037 -0.224 0.000 0.631 147 A CB -0.628 18.352 19.000 -0.033 0.000 0.814 147 A HN 0.392 nan 8.150 nan 0.000 0.446 148 K N -0.299 120.010 120.400 -0.152 0.000 2.097 148 K HA -0.049 4.659 4.320 0.647 0.000 0.205 148 K C 2.025 178.538 176.600 -0.145 0.000 1.050 148 K CA 1.660 57.870 56.287 -0.129 0.000 0.938 148 K CB -0.419 32.025 32.500 -0.093 0.000 0.718 148 K HN 0.738 nan 8.250 nan 0.000 0.442 149 K N 0.187 120.485 120.400 -0.170 0.000 2.283 149 K HA 0.059 4.767 4.320 0.647 0.000 0.202 149 K C 1.881 178.353 176.600 -0.214 0.000 1.048 149 K CA 0.884 57.059 56.287 -0.187 0.000 0.948 149 K CB -0.135 32.229 32.500 -0.227 0.000 0.742 149 K HN 0.109 nan 8.250 nan 0.000 0.458 150 I N 1.698 122.111 120.570 -0.262 0.000 2.394 150 I HA -0.215 4.343 4.170 0.647 0.000 0.251 150 I C 1.579 177.603 176.117 -0.155 0.000 1.136 150 I CA 1.567 62.713 61.300 -0.256 0.000 1.425 150 I CB -0.653 37.093 38.000 -0.424 0.000 1.079 150 I HN 0.104 nan 8.210 nan 0.000 0.425 151 K N 0.792 121.107 120.400 -0.142 0.000 2.365 151 K HA 0.128 4.836 4.320 0.647 0.000 0.199 151 K C 0.736 177.301 176.600 -0.059 0.000 1.045 151 K CA 0.837 57.071 56.287 -0.090 0.000 0.962 151 K CB 0.120 32.571 32.500 -0.082 0.000 0.759 151 K HN 0.246 nan 8.250 nan 0.000 0.469 152 A N 2.233 125.015 122.820 -0.063 0.000 3.307 152 A HA 0.243 4.952 4.320 0.647 0.000 0.289 152 A C -2.739 174.822 177.584 -0.037 0.000 1.138 152 A CA -1.149 50.864 52.037 -0.039 0.000 0.860 152 A CB 0.152 19.131 19.000 -0.036 0.000 1.318 152 A HN -0.067 nan 8.150 nan 0.000 0.551 153 P HA 0.462 nan 4.420 nan 0.000 0.278 153 P C 0.126 177.453 177.300 0.044 0.000 1.238 153 P CA 0.308 63.407 63.100 -0.001 0.000 0.794 153 P CB 1.484 33.218 31.700 0.057 0.000 0.955 154 T N -1.735 112.847 114.554 0.046 0.000 2.927 154 T HA 0.463 5.202 4.350 0.647 0.000 0.286 154 T C -2.076 172.694 174.700 0.116 0.000 1.040 154 T CA -2.150 59.975 62.100 0.041 0.000 1.010 154 T CB 0.853 69.724 68.868 0.004 0.000 1.177 154 T HN 0.034 nan 8.240 nan 0.000 0.546 155 P HA -0.005 nan 4.420 nan 0.000 0.223 155 P C 1.195 178.600 177.300 0.174 0.000 1.144 155 P CA 1.046 64.163 63.100 0.028 0.000 0.783 155 P CB -0.249 31.414 31.700 -0.062 0.000 0.771 156 T N -5.946 108.672 114.554 0.106 0.000 3.105 156 T HA 0.046 4.785 4.350 0.647 0.000 0.253 156 T C 1.614 176.321 174.700 0.012 0.000 1.047 156 T CA -0.138 62.000 62.100 0.064 0.000 0.944 156 T CB -1.523 67.355 68.868 0.016 0.000 1.016 156 T HN 0.084 nan 8.240 nan 0.000 0.544 157 C N 1.123 120.405 119.300 -0.031 0.000 2.385 157 C HA -0.095 4.753 4.460 0.647 0.000 0.275 157 C C 1.682 176.405 174.990 -0.444 0.000 1.207 157 C CA 0.751 59.568 59.018 -0.335 0.000 1.760 157 C CB -1.614 25.759 27.740 -0.612 0.000 2.051 157 C HN 0.655 nan 8.230 nan 0.000 0.467 158 F N 0.723 120.633 119.950 -0.067 0.000 2.727 158 F HA 0.209 5.126 4.527 0.650 0.000 0.302 158 F C 1.714 177.525 175.800 0.018 0.000 1.097 158 F CA 0.343 58.328 58.000 -0.026 0.000 1.330 158 F CB -0.506 38.404 39.000 -0.149 0.000 1.084 158 F HN 0.163 nan 8.300 nan 0.000 0.578 159 D N 0.841 121.311 120.400 0.117 0.000 2.133 159 D HA -0.186 4.843 4.640 0.647 0.000 0.195 159 D C 2.033 178.395 176.300 0.104 0.000 0.997 159 D CA 1.419 55.468 54.000 0.082 0.000 0.840 159 D CB -0.055 40.769 40.800 0.040 0.000 0.947 159 D HN 0.375 nan 8.370 nan 0.000 0.452 160 E N 0.065 120.325 120.200 0.100 0.000 2.047 160 E HA -0.067 4.671 4.350 0.647 0.000 0.191 160 E C 2.107 178.802 176.600 0.157 0.000 0.987 160 E CA 0.874 57.334 56.400 0.100 0.000 0.799 160 E CB -0.041 29.696 29.700 0.062 0.000 0.752 160 E HN 0.191 nan 8.360 nan 0.000 0.449 161 A N 1.102 124.055 122.820 0.223 0.000 1.972 161 A HA -0.257 4.452 4.320 0.647 0.000 0.219 161 A C 2.067 179.906 177.584 0.424 0.000 1.169 161 A CA 1.560 53.770 52.037 0.289 0.000 0.635 161 A CB -0.450 18.767 19.000 0.361 0.000 0.810 161 A HN 0.226 nan 8.150 nan 0.000 0.446 162 Q N -0.405 119.648 119.800 0.421 0.000 2.079 162 Q HA -0.165 4.564 4.340 0.647 0.000 0.200 162 Q C 2.304 178.520 176.000 0.360 0.000 0.974 162 Q CA 1.934 57.961 55.803 0.374 0.000 0.840 162 Q CB -0.112 28.681 28.738 0.092 0.000 0.898 162 Q HN 0.487 nan 8.270 nan 0.000 0.430 163 K N -0.571 119.976 120.400 0.245 0.000 2.026 163 K HA -0.098 4.611 4.320 0.647 0.000 0.208 163 K C 2.042 178.786 176.600 0.239 0.000 1.048 163 K CA 1.308 57.723 56.287 0.212 0.000 0.929 163 K CB -0.893 31.682 32.500 0.125 0.000 0.713 163 K HN 0.326 nan 8.250 nan 0.000 0.439 164 V N 1.405 121.440 119.914 0.201 0.000 2.252 164 V HA -0.255 4.254 4.120 0.647 0.000 0.249 164 V C 2.442 178.646 176.094 0.185 0.000 1.056 164 V CA 2.126 64.524 62.300 0.164 0.000 1.022 164 V CB -0.486 31.410 31.823 0.122 0.000 0.641 164 V HN 0.410 nan 8.190 nan 0.000 0.445 165 I N -1.007 119.707 120.570 0.241 0.000 2.315 165 I HA -0.218 4.340 4.170 0.647 0.000 0.248 165 I C 2.337 178.589 176.117 0.225 0.000 1.117 165 I CA 1.687 63.126 61.300 0.232 0.000 1.404 165 I CB -1.266 36.942 38.000 0.346 0.000 1.071 165 I HN 0.400 nan 8.210 nan 0.000 0.419 166 Y N 2.256 122.657 120.300 0.168 0.000 2.128 166 Y HA -0.303 4.637 4.550 0.649 0.000 0.284 166 Y C 2.736 178.640 175.900 0.006 0.000 1.154 166 Y CA 2.456 60.581 58.100 0.041 0.000 1.149 166 Y CB -0.423 38.099 38.460 0.104 0.000 0.976 166 Y HN 0.123 nan 8.280 nan 0.000 0.505 167 T N 1.209 115.890 114.554 0.212 0.000 2.746 167 T HA -0.202 4.536 4.350 0.647 0.000 0.267 167 T C 2.054 176.772 174.700 0.031 0.000 1.039 167 T CA 1.644 63.809 62.100 0.109 0.000 1.142 167 T CB -0.559 68.393 68.868 0.140 0.000 0.866 167 T HN 0.312 nan 8.240 nan 0.000 0.444 168 L N 0.167 121.420 121.223 0.051 0.000 2.042 168 L HA -0.133 4.596 4.340 0.647 0.000 0.210 168 L C 2.731 179.617 176.870 0.026 0.000 1.076 168 L CA 1.467 56.333 54.840 0.043 0.000 0.749 168 L CB -0.505 41.587 42.059 0.054 0.000 0.893 168 L HN 0.356 nan 8.230 nan 0.000 0.432 169 M N -0.877 118.711 119.600 -0.020 0.000 2.077 169 M HA -0.249 4.620 4.480 0.647 0.000 0.261 169 M C 2.202 178.473 176.300 -0.049 0.000 1.070 169 M CA 1.704 56.998 55.300 -0.010 0.000 1.125 169 M CB -0.467 32.072 32.600 -0.101 0.000 1.339 169 M HN 0.205 nan 8.290 nan 0.000 0.409 170 E N 0.363 120.423 120.200 -0.234 0.000 2.118 170 E HA -0.214 4.524 4.350 0.647 0.000 0.195 170 E C 1.628 178.250 176.600 0.037 0.000 0.992 170 E CA 1.179 57.461 56.400 -0.197 0.000 0.804 170 E CB 0.282 29.818 29.700 -0.273 0.000 0.741 170 E HN 0.193 nan 8.360 nan 0.000 0.458 171 K N -0.219 120.202 120.400 0.034 0.000 2.352 171 K HA 0.040 4.749 4.320 0.647 0.000 0.194 171 K C 0.975 177.616 176.600 0.069 0.000 1.038 171 K CA 0.740 57.061 56.287 0.057 0.000 1.023 171 K CB 0.350 32.879 32.500 0.047 0.000 0.840 171 K HN 0.167 nan 8.250 nan 0.000 0.519 172 D N -0.334 120.118 120.400 0.087 0.000 3.234 172 D HA -0.045 4.983 4.640 0.647 0.000 0.281 172 D C 1.608 178.002 176.300 0.157 0.000 1.405 172 D CA 1.240 55.300 54.000 0.101 0.000 1.115 172 D CB 0.066 40.918 40.800 0.086 0.000 1.198 172 D HN -0.041 nan 8.370 nan 0.000 0.388 173 S N -0.836 114.994 115.700 0.217 0.000 2.425 173 S HA -0.078 4.781 4.470 0.647 0.000 0.225 173 S C 2.138 177.025 174.600 0.479 0.000 1.024 173 S CA 0.514 58.931 58.200 0.361 0.000 0.951 173 S CB -0.806 62.590 63.200 0.328 0.000 0.796 173 S HN 0.405 nan 8.310 nan 0.000 0.498 174 Y N 4.308 124.730 120.300 0.204 0.000 2.097 174 Y HA 0.050 4.988 4.550 0.646 0.000 0.282 174 Y C -1.103 174.781 175.900 -0.027 0.000 1.152 174 Y CA 1.269 59.347 58.100 -0.037 0.000 1.136 174 Y CB -1.597 36.688 38.460 -0.291 0.000 0.975 174 Y HN 0.215 nan 8.280 nan 0.000 0.498 175 P HA -0.198 nan 4.420 nan 0.000 0.216 175 P C 1.409 178.592 177.300 -0.194 0.000 1.153 175 P CA 2.401 65.327 63.100 -0.290 0.000 0.858 175 P CB -0.186 31.450 31.700 -0.107 0.000 0.789 176 R N -1.368 119.119 120.500 -0.021 0.000 2.081 176 R HA -0.158 4.570 4.340 0.647 0.000 0.235 176 R C 2.199 178.409 176.300 -0.150 0.000 1.131 176 R CA 1.262 57.389 56.100 0.045 0.000 0.960 176 R CB -0.992 29.478 30.300 0.283 0.000 0.856 176 R HN 0.066 nan 8.270 nan 0.000 0.436 177 F N 1.181 120.809 119.950 -0.536 0.000 2.126 177 F HA -0.179 4.734 4.527 0.643 0.000 0.299 177 F C 1.527 176.955 175.800 -0.621 0.000 1.096 177 F CA 1.531 58.896 58.000 -1.058 0.000 1.255 177 F CB -0.249 38.366 39.000 -0.641 0.000 0.997 177 F HN 0.002 nan 8.300 nan 0.000 0.479 178 L N -0.127 120.641 121.223 -0.758 0.000 2.362 178 L HA -0.131 4.597 4.340 0.647 0.000 0.219 178 L C 1.702 178.319 176.870 -0.422 0.000 1.134 178 L CA 1.126 55.431 54.840 -0.891 0.000 0.807 178 L CB -0.545 41.034 42.059 -0.799 0.000 0.927 178 L HN 0.101 nan 8.230 nan 0.000 0.447 179 K N -0.418 119.797 120.400 -0.308 0.000 2.372 179 K HA 0.094 4.803 4.320 0.647 0.000 0.200 179 K C 0.820 177.352 176.600 -0.113 0.000 1.022 179 K CA -0.156 56.041 56.287 -0.150 0.000 1.125 179 K CB 0.477 32.921 32.500 -0.093 0.000 0.855 179 K HN 0.227 nan 8.250 nan 0.000 0.524 180 S N 0.147 115.726 115.700 -0.201 0.000 2.632 180 S HA 0.109 4.967 4.470 0.647 0.000 0.267 180 S C 0.563 175.138 174.600 -0.042 0.000 1.276 180 S CA -0.674 57.476 58.200 -0.083 0.000 0.998 180 S CB 1.242 64.360 63.200 -0.136 0.000 0.953 180 S HN -0.034 nan 8.310 nan 0.000 0.547 181 D N 0.838 121.256 120.400 0.030 0.000 2.144 181 D HA -0.047 4.981 4.640 0.647 0.000 0.199 181 D C 1.750 178.062 176.300 0.021 0.000 0.984 181 D CA 1.018 55.031 54.000 0.021 0.000 0.834 181 D CB -0.344 40.483 40.800 0.046 0.000 0.955 181 D HN 0.579 nan 8.370 nan 0.000 0.465 182 I N 0.034 120.653 120.570 0.082 0.000 2.069 182 I HA -0.359 4.199 4.170 0.647 0.000 0.237 182 I C 2.327 178.480 176.117 0.059 0.000 1.053 182 I CA 1.353 62.732 61.300 0.132 0.000 1.311 182 I CB -0.332 37.852 38.000 0.307 0.000 1.030 182 I HN 0.050 nan 8.210 nan 0.000 0.398 183 Y N 1.397 121.555 120.300 -0.236 0.000 2.114 183 Y HA -0.228 4.709 4.550 0.645 0.000 0.284 183 Y C 2.350 178.122 175.900 -0.213 0.000 1.143 183 Y CA 1.715 59.597 58.100 -0.363 0.000 1.135 183 Y CB -0.356 37.518 38.460 -0.977 0.000 0.980 183 Y HN 0.015 nan 8.280 nan 0.000 0.499 184 L N -0.051 121.027 121.223 -0.241 0.000 2.093 184 L HA -0.220 4.509 4.340 0.647 0.000 0.208 184 L C 2.157 178.896 176.870 -0.218 0.000 1.085 184 L CA 1.121 55.809 54.840 -0.254 0.000 0.755 184 L CB -0.676 41.319 42.059 -0.107 0.000 0.904 184 L HN 0.250 nan 8.230 nan 0.000 0.435 185 N N 0.361 118.979 118.700 -0.137 0.000 2.043 185 N HA -0.213 4.916 4.740 0.647 0.000 0.193 185 N C 1.780 177.214 175.510 -0.127 0.000 1.037 185 N CA 1.243 54.233 53.050 -0.099 0.000 0.851 185 N CB -0.544 37.917 38.487 -0.042 0.000 1.027 185 N HN 0.126 nan 8.380 nan 0.000 0.422 186 L N 0.889 122.029 121.223 -0.140 0.000 1.990 186 L HA -0.119 4.610 4.340 0.647 0.000 0.213 186 L C 2.116 178.847 176.870 -0.232 0.000 1.072 186 L CA 1.336 56.093 54.840 -0.137 0.000 0.755 186 L CB -0.943 41.069 42.059 -0.078 0.000 0.889 186 L HN 0.143 nan 8.230 nan 0.000 0.432 187 L N -0.115 120.873 121.223 -0.390 0.000 1.989 187 L HA -0.246 4.483 4.340 0.647 0.000 0.211 187 L C 2.283 179.000 176.870 -0.255 0.000 1.071 187 L CA 1.996 56.586 54.840 -0.417 0.000 0.749 187 L CB -1.165 40.528 42.059 -0.611 0.000 0.890 187 L HN 0.425 nan 8.230 nan 0.000 0.431 188 N N -0.428 118.146 118.700 -0.209 0.000 2.171 188 N HA -0.143 4.986 4.740 0.647 0.000 0.184 188 N C 1.250 176.694 175.510 -0.108 0.000 1.021 188 N CA 1.478 54.443 53.050 -0.141 0.000 0.854 188 N CB -0.189 38.228 38.487 -0.117 0.000 0.994 188 N HN 0.439 nan 8.380 nan 0.000 0.426 189 D N 1.028 121.367 120.400 -0.102 0.000 2.312 189 D HA -0.012 5.017 4.640 0.647 0.000 0.211 189 D C 1.918 178.175 176.300 -0.071 0.000 0.964 189 D CA 0.201 54.158 54.000 -0.072 0.000 0.877 189 D CB -0.108 40.657 40.800 -0.057 0.000 0.924 189 D HN 0.241 nan 8.370 nan 0.000 0.515 190 L N 0.007 121.173 121.223 -0.095 0.000 2.376 190 L HA -0.067 4.662 4.340 0.647 0.000 0.219 190 L C 1.082 177.905 176.870 -0.080 0.000 1.133 190 L CA 0.851 55.638 54.840 -0.089 0.000 0.816 190 L CB 0.015 42.002 42.059 -0.120 0.000 0.933 190 L HN -0.010 nan 8.230 nan 0.000 0.449 191 Q N 0.000 119.750 119.800 -0.083 0.000 2.315 191 Q HA 0.000 4.728 4.340 0.647 0.000 0.214 191 Q CA 0.000 55.761 55.803 -0.070 0.000 1.022 191 Q CB 0.000 28.691 28.738 -0.079 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481