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 3g5j_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVIKIEKALK LDKVIFVDVR TEGEYEEDHI LNAINXPLFK NNEHNEVGTI DATA SEQUENCE YKXQGKHEAI QKGFDYVSYK LKDIYLQAAE LALNYDNIVI YCARGGXRSG DATA SEQUENCE SIVNLLSSLG VNVYQLEGGY KAYRNFVLE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.691 174.600 0.151 0.000 1.055 2 S CA 0.000 58.246 58.200 0.077 0.000 1.107 2 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 3 V N 3.490 123.514 119.914 0.183 0.000 2.876 3 V HA 0.771 4.891 4.120 0.000 0.000 0.312 3 V C -0.578 175.584 176.094 0.113 0.000 1.085 3 V CA -0.717 61.668 62.300 0.142 0.000 0.945 3 V CB 2.002 33.875 31.823 0.083 0.000 1.017 3 V HN 0.998 nan 8.190 nan 0.000 0.428 4 I N 2.338 122.940 120.570 0.053 0.000 2.722 4 I HA 0.511 4.681 4.170 0.000 0.000 0.295 4 I C -0.515 175.580 176.117 -0.036 0.000 1.161 4 I CA -0.589 60.677 61.300 -0.058 0.000 1.032 4 I CB 2.230 40.087 38.000 -0.239 0.000 1.244 4 I HN 0.584 nan 8.210 nan 0.000 0.421 5 K N 5.180 125.546 120.400 -0.058 0.000 2.154 5 K HA 0.238 4.558 4.320 0.000 0.000 0.264 5 K C 0.690 177.231 176.600 -0.098 0.000 1.008 5 K CA -0.440 55.812 56.287 -0.058 0.000 0.937 5 K CB 1.520 33.987 32.500 -0.056 0.000 1.002 5 K HN 0.517 nan 8.250 nan 0.000 0.469 6 I N 2.551 123.043 120.570 -0.130 0.000 2.286 6 I HA -0.249 3.922 4.170 0.000 0.000 0.248 6 I C 1.965 177.851 176.117 -0.386 0.000 1.115 6 I CA 1.609 62.790 61.300 -0.199 0.000 1.392 6 I CB -0.197 37.660 38.000 -0.239 0.000 1.065 6 I HN 0.680 nan 8.210 nan 0.000 0.418 7 E N 0.899 120.821 120.200 -0.463 0.000 2.085 7 E HA -0.334 4.016 4.350 0.000 0.000 0.194 7 E C 2.119 178.599 176.600 -0.201 0.000 0.994 7 E CA 1.757 57.893 56.400 -0.441 0.000 0.801 7 E CB -0.792 28.789 29.700 -0.198 0.000 0.743 7 E HN 0.611 nan 8.360 nan 0.000 0.453 8 K N 1.133 121.446 120.400 -0.144 0.000 2.076 8 K HA 0.030 4.350 4.320 0.000 0.000 0.204 8 K C 2.315 178.852 176.600 -0.105 0.000 1.051 8 K CA 0.989 57.211 56.287 -0.108 0.000 0.949 8 K CB -0.138 32.293 32.500 -0.115 0.000 0.726 8 K HN 0.111 nan 8.250 nan 0.000 0.443 9 A N 1.533 124.293 122.820 -0.099 0.000 1.908 9 A HA -0.160 4.160 4.320 0.000 0.000 0.218 9 A C 2.094 179.740 177.584 0.103 0.000 1.181 9 A CA 1.456 53.463 52.037 -0.050 0.000 0.627 9 A CB -0.738 18.291 19.000 0.048 0.000 0.818 9 A HN 0.344 nan 8.150 nan 0.000 0.445 10 L N -1.191 120.126 121.223 0.156 0.000 2.131 10 L HA -0.152 4.188 4.340 0.000 0.000 0.210 10 L C 2.142 179.086 176.870 0.123 0.000 1.092 10 L CA 1.488 56.450 54.840 0.203 0.000 0.759 10 L CB -0.249 41.843 42.059 0.056 0.000 0.903 10 L HN 0.338 nan 8.230 nan 0.000 0.435 11 K N -0.285 120.144 120.400 0.049 0.000 2.404 11 K HA 0.172 4.492 4.320 0.000 0.000 0.194 11 K C 0.328 176.937 176.600 0.014 0.000 1.023 11 K CA -0.166 56.141 56.287 0.034 0.000 1.094 11 K CB 0.227 32.735 32.500 0.013 0.000 0.841 11 K HN 0.199 nan 8.250 nan 0.000 0.523 12 L N 2.158 123.376 121.223 -0.009 0.000 2.485 12 L HA -0.012 4.328 4.340 0.000 0.000 0.275 12 L C 0.335 177.213 176.870 0.013 0.000 1.207 12 L CA -0.050 54.772 54.840 -0.030 0.000 0.855 12 L CB 0.259 42.262 42.059 -0.093 0.000 1.114 12 L HN 0.129 nan 8.230 nan 0.000 0.485 13 D N 4.115 124.525 120.400 0.017 0.000 2.493 13 D HA -0.030 4.610 4.640 0.000 0.000 0.240 13 D C 0.330 176.667 176.300 0.061 0.000 1.142 13 D CA 0.329 54.351 54.000 0.037 0.000 0.872 13 D CB 0.497 41.314 40.800 0.028 0.000 1.173 13 D HN 0.400 nan 8.370 nan 0.000 0.467 14 K N -0.446 120.007 120.400 0.087 0.000 3.278 14 K HA -0.188 4.132 4.320 0.000 0.000 0.270 14 K C -0.300 176.449 176.600 0.249 0.000 0.955 14 K CA -0.033 56.343 56.287 0.148 0.000 0.723 14 K CB -1.049 31.489 32.500 0.064 0.000 1.382 14 K HN 0.222 nan 8.250 nan 0.000 0.461 15 V N 1.233 121.248 119.914 0.168 0.000 2.567 15 V HA 0.553 4.673 4.120 0.000 0.000 0.289 15 V C -0.176 175.868 176.094 -0.084 0.000 1.049 15 V CA -0.693 61.615 62.300 0.013 0.000 0.969 15 V CB 1.369 33.131 31.823 -0.101 0.000 0.995 15 V HN 0.315 nan 8.190 nan 0.000 0.471 16 I N 5.790 126.152 120.570 -0.347 0.000 2.498 16 I HA 0.524 4.695 4.170 0.000 0.000 0.290 16 I C -1.063 174.833 176.117 -0.368 0.000 1.032 16 I CA -0.208 60.796 61.300 -0.493 0.000 1.073 16 I CB 1.614 38.980 38.000 -1.057 0.000 1.251 16 I HN 0.532 nan 8.210 nan 0.000 0.426 17 F N 6.456 126.350 119.950 -0.093 0.000 2.404 17 F HA 0.540 5.067 4.527 0.000 0.000 0.345 17 F C -0.026 175.796 175.800 0.037 0.000 1.110 17 F CA -0.460 57.564 58.000 0.040 0.000 1.130 17 F CB 1.360 40.418 39.000 0.097 0.000 1.129 17 F HN 0.047 nan 8.300 nan 0.000 0.500 18 V N 3.088 123.105 119.914 0.171 0.000 2.407 18 V HA 0.192 4.313 4.120 0.000 0.000 0.291 18 V C -0.679 175.272 176.094 -0.238 0.000 1.018 18 V CA -0.828 61.447 62.300 -0.042 0.000 0.842 18 V CB 1.516 33.274 31.823 -0.108 0.000 0.996 18 V HN 0.578 nan 8.190 nan 0.000 0.426 19 D N 3.740 123.872 120.400 -0.446 0.000 2.313 19 D HA 0.213 4.853 4.640 0.000 0.000 0.239 19 D C 0.760 176.742 176.300 -0.530 0.000 1.142 19 D CA -0.185 53.283 54.000 -0.887 0.000 0.847 19 D CB 2.088 42.572 40.800 -0.527 0.000 1.082 19 D HN 0.451 nan 8.370 nan 0.000 0.480 20 V N 2.074 121.707 119.914 -0.467 0.000 3.596 20 V HA 0.295 4.416 4.120 0.000 0.000 0.289 20 V C 0.978 176.909 176.094 -0.271 0.000 1.336 20 V CA -0.216 61.890 62.300 -0.324 0.000 1.137 20 V CB -0.598 31.066 31.823 -0.265 0.000 0.966 20 V HN 0.253 nan 8.190 nan 0.000 0.428 21 R N 1.687 122.030 120.500 -0.261 0.000 2.738 21 R HA 0.367 4.707 4.340 0.000 0.000 0.275 21 R C 0.923 177.106 176.300 -0.195 0.000 1.121 21 R CA 0.490 56.479 56.100 -0.185 0.000 1.207 21 R CB 0.015 30.226 30.300 -0.148 0.000 1.141 21 R HN 0.570 nan 8.270 nan 0.000 0.571 22 T N -1.841 112.582 114.554 -0.218 0.000 2.802 22 T HA 0.000 4.350 4.350 0.000 0.000 0.305 22 T C 1.042 175.672 174.700 -0.117 0.000 1.053 22 T CA -0.496 61.493 62.100 -0.184 0.000 1.058 22 T CB 0.707 69.422 68.868 -0.255 0.000 0.988 22 T HN 0.542 nan 8.240 nan 0.000 0.539 23 E N 1.481 121.627 120.200 -0.091 0.000 2.118 23 E HA -0.102 4.248 4.350 0.000 0.000 0.195 23 E C 2.367 178.982 176.600 0.026 0.000 0.992 23 E CA 1.115 57.494 56.400 -0.035 0.000 0.804 23 E CB -0.697 28.977 29.700 -0.044 0.000 0.741 23 E HN 0.915 nan 8.360 nan 0.000 0.458 24 G N 1.295 110.085 108.800 -0.016 0.000 2.418 24 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 24 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 24 G C 1.310 176.205 174.900 -0.008 0.000 1.158 24 G CA 0.796 45.892 45.100 -0.006 0.000 0.771 24 G HN 0.224 nan 8.290 nan 0.000 0.545 25 E N -0.740 119.435 120.200 -0.043 0.000 2.051 25 E HA -0.149 4.201 4.350 0.000 0.000 0.192 25 E C 2.086 178.673 176.600 -0.022 0.000 0.991 25 E CA 1.052 57.420 56.400 -0.054 0.000 0.799 25 E CB -0.299 29.341 29.700 -0.100 0.000 0.748 25 E HN 0.558 nan 8.360 nan 0.000 0.449 26 Y N 1.984 122.216 120.300 -0.112 0.000 2.128 26 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 26 Y C 1.936 177.882 175.900 0.077 0.000 1.154 26 Y CA 1.880 59.939 58.100 -0.068 0.000 1.149 26 Y CB -0.026 38.342 38.460 -0.153 0.000 0.976 26 Y HN -0.016 nan 8.280 nan 0.000 0.505 27 E N -0.109 120.159 120.200 0.113 0.000 2.118 27 E HA -0.282 4.068 4.350 0.000 0.000 0.195 27 E C 2.163 178.750 176.600 -0.021 0.000 0.992 27 E CA 1.397 57.825 56.400 0.045 0.000 0.804 27 E CB -0.191 29.553 29.700 0.074 0.000 0.741 27 E HN 0.675 nan 8.360 nan 0.000 0.458 28 E N 0.218 120.401 120.200 -0.029 0.000 2.072 28 E HA -0.129 4.222 4.350 0.000 0.000 0.191 28 E C -0.086 176.464 176.600 -0.082 0.000 0.985 28 E CA 0.938 57.313 56.400 -0.042 0.000 0.801 28 E CB 0.431 30.116 29.700 -0.025 0.000 0.750 28 E HN 0.023 nan 8.360 nan 0.000 0.452 29 D N -1.368 118.950 120.400 -0.137 0.000 2.745 29 D HA 0.175 4.815 4.640 0.000 0.000 0.221 29 D C -1.415 174.710 176.300 -0.291 0.000 1.237 29 D CA -0.364 53.523 54.000 -0.188 0.000 0.781 29 D CB 1.478 42.271 40.800 -0.011 0.000 1.575 29 D HN 0.301 nan 8.370 nan 0.000 0.482 30 H N -1.555 117.381 119.070 -0.223 0.000 3.017 30 H HA 0.543 5.099 4.556 0.000 0.000 0.346 30 H C -0.449 174.855 175.328 -0.041 0.000 1.286 30 H CA -0.893 55.035 56.048 -0.200 0.000 1.120 30 H CB 0.604 30.144 29.762 -0.369 0.000 1.860 30 H HN 0.163 nan 8.280 nan 0.000 0.542 31 I N 1.845 122.421 120.570 0.009 0.000 2.683 31 I HA -0.084 4.086 4.170 0.000 0.000 0.286 31 I C 0.225 176.213 176.117 -0.216 0.000 1.175 31 I CA -0.335 60.583 61.300 -0.636 0.000 1.429 31 I CB 0.231 37.509 38.000 -1.203 0.000 1.371 31 I HN 0.471 nan 8.210 nan 0.000 0.569 32 L N 9.514 130.608 121.223 -0.214 0.000 2.737 32 L HA -0.126 4.214 4.340 0.000 0.000 0.279 32 L C 0.832 177.702 176.870 -0.000 0.000 1.200 32 L CA 0.753 55.574 54.840 -0.032 0.000 0.952 32 L CB -0.773 41.300 42.059 0.025 0.000 1.240 32 L HN 0.788 nan 8.230 nan 0.000 0.486 33 N N 1.305 120.074 118.700 0.115 0.000 2.979 33 N HA -0.178 4.562 4.740 0.000 0.000 0.234 33 N C 0.158 175.767 175.510 0.165 0.000 0.938 33 N CA 1.111 54.243 53.050 0.137 0.000 0.961 33 N CB -1.482 37.080 38.487 0.126 0.000 1.089 33 N HN 0.861 nan 8.380 nan 0.000 0.576 34 A N 0.858 123.808 122.820 0.216 0.000 2.407 34 A HA 0.573 4.893 4.320 0.000 0.000 0.248 34 A C 0.960 178.658 177.584 0.189 0.000 1.082 34 A CA -0.273 51.927 52.037 0.271 0.000 0.785 34 A CB 0.253 19.513 19.000 0.434 0.000 1.020 34 A HN 0.399 nan 8.150 nan 0.000 0.489 35 I N -0.820 119.786 120.570 0.060 0.000 2.947 35 I HA 0.695 4.865 4.170 0.000 0.000 0.314 35 I C -0.091 175.791 176.117 -0.392 0.000 1.028 35 I CA -1.046 60.179 61.300 -0.125 0.000 1.077 35 I CB 1.732 39.654 38.000 -0.130 0.000 1.274 35 I HN 0.603 nan 8.210 nan 0.000 0.485 39 L N 0.131 121.120 121.223 -0.390 0.000 2.093 39 L HA 0.036 4.377 4.340 0.000 0.000 0.208 39 L C 0.222 176.663 176.870 -0.715 0.000 1.085 39 L CA 1.533 55.988 54.840 -0.642 0.000 0.755 39 L CB -0.303 41.176 42.059 -0.966 0.000 0.904 39 L HN 0.303 nan 8.230 nan 0.000 0.435 40 F N -0.510 119.385 119.950 -0.091 0.000 2.532 40 F HA 0.409 4.937 4.527 0.000 0.000 0.321 40 F C 0.462 176.213 175.800 -0.082 0.000 1.089 40 F CA -1.414 56.548 58.000 -0.063 0.000 0.926 40 F CB 1.003 40.014 39.000 0.018 0.000 1.168 40 F HN -0.269 nan 8.300 nan 0.000 0.459 41 K N 1.212 121.684 120.400 0.121 0.000 2.230 41 K HA 0.028 4.348 4.320 0.000 0.000 0.253 41 K C 1.309 177.936 176.600 0.044 0.000 1.008 41 K CA -0.336 55.973 56.287 0.037 0.000 0.910 41 K CB 0.514 33.018 32.500 0.006 0.000 0.994 41 K HN 0.703 nan 8.250 nan 0.000 0.495 42 N N 1.948 120.657 118.700 0.015 0.000 2.069 42 N HA -0.242 4.498 4.740 0.000 0.000 0.191 42 N C 1.230 176.766 175.510 0.044 0.000 1.031 42 N CA 1.885 54.957 53.050 0.036 0.000 0.852 42 N CB -0.073 38.423 38.487 0.016 0.000 1.018 42 N HN 0.636 nan 8.380 nan 0.000 0.423 43 N N 0.824 119.513 118.700 -0.018 0.000 2.120 43 N HA -0.190 4.550 4.740 0.000 0.000 0.188 43 N C 1.277 176.713 175.510 -0.125 0.000 1.024 43 N CA 1.376 54.394 53.050 -0.054 0.000 0.852 43 N CB -0.767 37.681 38.487 -0.066 0.000 1.003 43 N HN 0.451 nan 8.380 nan 0.000 0.424 44 E N -0.227 119.831 120.200 -0.237 0.000 2.077 44 E HA -0.236 4.114 4.350 0.000 0.000 0.193 44 E C 1.986 178.394 176.600 -0.321 0.000 0.989 44 E CA 1.318 57.422 56.400 -0.493 0.000 0.800 44 E CB -0.347 28.971 29.700 -0.637 0.000 0.746 44 E HN 0.605 nan 8.360 nan 0.000 0.452 45 H N 1.185 120.106 119.070 -0.248 0.000 2.352 45 H HA -0.087 4.469 4.556 0.000 0.000 0.299 45 H C 1.826 177.059 175.328 -0.158 0.000 1.097 45 H CA 1.924 57.842 56.048 -0.218 0.000 1.311 45 H CB 0.059 29.817 29.762 -0.006 0.000 1.377 45 H HN 0.017 nan 8.280 nan 0.000 0.504 46 N N 0.454 119.075 118.700 -0.132 0.000 2.120 46 N HA -0.162 4.579 4.740 0.000 0.000 0.188 46 N C 1.962 177.384 175.510 -0.146 0.000 1.024 46 N CA 1.394 54.357 53.050 -0.145 0.000 0.852 46 N CB -0.406 38.062 38.487 -0.031 0.000 1.003 46 N HN 0.633 nan 8.380 nan 0.000 0.424 47 E N 0.607 120.741 120.200 -0.109 0.000 2.031 47 E HA -0.120 4.230 4.350 0.000 0.000 0.193 47 E C 1.783 178.337 176.600 -0.078 0.000 0.994 47 E CA 1.052 57.422 56.400 -0.050 0.000 0.800 47 E CB 0.102 29.826 29.700 0.040 0.000 0.752 47 E HN 0.002 nan 8.360 nan 0.000 0.447 48 V N 0.618 120.430 119.914 -0.171 0.000 2.407 48 V HA -0.209 3.912 4.120 0.000 0.000 0.248 48 V C 2.354 178.362 176.094 -0.145 0.000 1.055 48 V CA 1.894 64.075 62.300 -0.199 0.000 1.049 48 V CB -0.910 30.638 31.823 -0.459 0.000 0.662 48 V HN 0.526 nan 8.190 nan 0.000 0.455 49 G N -0.485 108.178 108.800 -0.229 0.000 2.421 49 G HA2 -0.241 3.720 3.960 0.000 0.000 0.216 49 G HA3 -0.241 3.720 3.960 0.000 0.000 0.216 49 G C 1.699 176.592 174.900 -0.013 0.000 1.171 49 G CA 1.538 46.549 45.100 -0.149 0.000 0.775 49 G HN 0.470 nan 8.290 nan 0.000 0.543 50 T N 1.309 115.839 114.554 -0.040 0.000 2.777 50 T HA -0.032 4.319 4.350 0.000 0.000 0.266 50 T C 2.397 177.105 174.700 0.014 0.000 1.040 50 T CA 0.938 63.034 62.100 -0.007 0.000 1.141 50 T CB -0.144 68.714 68.868 -0.017 0.000 0.868 50 T HN 0.244 nan 8.240 nan 0.000 0.444 51 I N -0.038 120.542 120.570 0.017 0.000 2.226 51 I HA -0.183 3.987 4.170 0.000 0.000 0.245 51 I C 2.254 178.410 176.117 0.065 0.000 1.100 51 I CA 1.391 62.709 61.300 0.029 0.000 1.374 51 I CB -0.370 37.643 38.000 0.022 0.000 1.057 51 I HN 0.208 nan 8.210 nan 0.000 0.413 52 Y N 1.981 122.261 120.300 -0.034 0.000 2.181 52 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 52 Y C 1.809 177.706 175.900 -0.005 0.000 1.146 52 Y CA 1.310 59.402 58.100 -0.014 0.000 1.164 52 Y CB -0.182 38.266 38.460 -0.020 0.000 0.982 52 Y HN -0.018 nan 8.280 nan 0.000 0.515 56 G N 1.557 110.305 108.800 -0.086 0.000 2.566 56 G HA2 -0.244 3.716 3.960 0.000 0.000 0.599 56 G HA3 -0.244 3.716 3.960 0.000 0.000 0.599 56 G C -0.287 174.646 174.900 0.054 0.000 1.292 56 G CA -0.012 45.016 45.100 -0.119 0.000 0.922 56 G HN 0.040 nan 8.290 nan 0.000 0.514 57 K N -0.933 119.541 120.400 0.124 0.000 2.057 57 K HA -0.145 4.175 4.320 0.000 0.000 0.206 57 K C 2.171 178.919 176.600 0.246 0.000 1.050 57 K CA 2.091 58.559 56.287 0.301 0.000 0.935 57 K CB -0.276 32.394 32.500 0.283 0.000 0.715 57 K HN 0.656 nan 8.250 nan 0.000 0.439 58 H N 0.861 119.990 119.070 0.099 0.000 2.353 58 H HA -0.036 4.520 4.556 0.000 0.000 0.300 58 H C 1.746 177.125 175.328 0.085 0.000 1.090 58 H CA 1.859 57.958 56.048 0.085 0.000 1.327 58 H CB 0.219 30.015 29.762 0.055 0.000 1.383 58 H HN 0.240 nan 8.280 nan 0.000 0.508 59 E N -0.068 120.147 120.200 0.026 0.000 2.107 59 E HA -0.044 4.306 4.350 0.000 0.000 0.191 59 E C 2.358 178.958 176.600 0.000 0.000 0.982 59 E CA 0.794 57.166 56.400 -0.048 0.000 0.809 59 E CB -0.306 29.393 29.700 -0.002 0.000 0.756 59 E HN 0.583 nan 8.360 nan 0.000 0.459 60 A N 1.293 124.158 122.820 0.075 0.000 1.902 60 A HA -0.145 4.175 4.320 0.000 0.000 0.217 60 A C 2.290 179.911 177.584 0.061 0.000 1.181 60 A CA 0.971 53.060 52.037 0.086 0.000 0.623 60 A CB -0.629 18.492 19.000 0.202 0.000 0.818 60 A HN 0.158 nan 8.150 nan 0.000 0.443 61 I N -0.494 120.128 120.570 0.088 0.000 2.208 61 I HA -0.353 3.817 4.170 0.000 0.000 0.245 61 I C 2.825 179.050 176.117 0.180 0.000 1.097 61 I CA 1.721 63.085 61.300 0.106 0.000 1.363 61 I CB -0.418 37.681 38.000 0.164 0.000 1.051 61 I HN 0.449 nan 8.210 nan 0.000 0.413 62 Q N 0.304 120.165 119.800 0.103 0.000 2.050 62 Q HA -0.272 4.069 4.340 0.000 0.000 0.202 62 Q C 2.215 178.255 176.000 0.067 0.000 0.980 62 Q CA 1.538 57.397 55.803 0.094 0.000 0.840 62 Q CB -0.146 28.546 28.738 -0.076 0.000 0.898 62 Q HN 0.194 nan 8.270 nan 0.000 0.424 63 K N 0.544 120.939 120.400 -0.007 0.000 2.057 63 K HA -0.102 4.219 4.320 0.000 0.000 0.207 63 K C 1.923 178.490 176.600 -0.055 0.000 1.049 63 K CA 1.576 57.806 56.287 -0.095 0.000 0.931 63 K CB -0.871 31.581 32.500 -0.080 0.000 0.714 63 K HN 0.258 nan 8.250 nan 0.000 0.440 64 G N -0.181 108.650 108.800 0.053 0.000 2.476 64 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 64 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 64 G C 1.400 176.391 174.900 0.151 0.000 1.164 64 G CA 1.041 46.262 45.100 0.202 0.000 0.768 64 G HN 0.309 nan 8.290 nan 0.000 0.560 65 F N 1.637 121.632 119.950 0.076 0.000 2.126 65 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 65 F C 2.527 178.342 175.800 0.025 0.000 1.096 65 F CA 1.670 59.693 58.000 0.038 0.000 1.255 65 F CB -0.229 38.772 39.000 0.001 0.000 0.997 65 F HN 0.091 nan 8.300 nan 0.000 0.479 66 D N -1.339 119.129 120.400 0.112 0.000 2.149 66 D HA -0.204 4.436 4.640 0.000 0.000 0.198 66 D C 1.858 178.195 176.300 0.062 0.000 0.990 66 D CA 1.520 55.490 54.000 -0.050 0.000 0.839 66 D CB -0.392 40.191 40.800 -0.361 0.000 0.948 66 D HN 0.307 nan 8.370 nan 0.000 0.460 67 Y N -0.436 120.025 120.300 0.269 0.000 2.509 67 Y HA 0.085 4.635 4.550 0.000 0.000 0.270 67 Y C 2.170 178.092 175.900 0.038 0.000 1.103 67 Y CA -0.077 58.219 58.100 0.326 0.000 1.278 67 Y CB -0.123 38.556 38.460 0.365 0.000 1.087 67 Y HN -0.083 nan 8.280 nan 0.000 0.542 68 V N -4.570 115.421 119.914 0.129 0.000 3.125 68 V HA 0.045 4.165 4.120 0.000 0.000 0.249 68 V C 1.888 177.882 176.094 -0.166 0.000 1.113 68 V CA 1.222 63.417 62.300 -0.175 0.000 1.106 68 V CB -0.309 31.378 31.823 -0.227 0.000 0.768 68 V HN 0.115 nan 8.190 nan 0.000 0.468 69 S N 1.592 117.311 115.700 0.031 0.000 2.370 69 S HA -0.204 4.267 4.470 0.000 0.000 0.226 69 S C 1.782 176.426 174.600 0.073 0.000 1.033 69 S CA 2.255 60.517 58.200 0.103 0.000 1.011 69 S CB -0.691 62.634 63.200 0.208 0.000 0.852 69 S HN 1.014 nan 8.310 nan 0.000 0.457 70 Y N 1.384 121.732 120.300 0.080 0.000 2.574 70 Y HA 0.137 4.687 4.550 0.000 0.000 0.294 70 Y C 1.392 177.316 175.900 0.039 0.000 1.142 70 Y CA 0.661 58.797 58.100 0.060 0.000 1.314 70 Y CB -0.414 38.088 38.460 0.069 0.000 0.991 70 Y HN 0.101 nan 8.280 nan 0.000 0.555 71 K N 0.211 120.425 120.400 -0.310 0.000 2.355 71 K HA 0.250 4.570 4.320 0.000 0.000 0.198 71 K C 1.535 178.058 176.600 -0.128 0.000 1.039 71 K CA 0.114 56.249 56.287 -0.254 0.000 1.075 71 K CB 0.239 32.488 32.500 -0.418 0.000 0.870 71 K HN 0.321 nan 8.250 nan 0.000 0.540 72 L N 1.589 122.760 121.223 -0.087 0.000 2.046 72 L HA -0.187 4.153 4.340 0.000 0.000 0.208 72 L C 2.593 179.475 176.870 0.019 0.000 1.077 72 L CA 1.467 56.282 54.840 -0.042 0.000 0.747 72 L CB -0.408 41.641 42.059 -0.017 0.000 0.896 72 L HN 0.180 nan 8.230 nan 0.000 0.432 73 K N 0.427 120.850 120.400 0.038 0.000 2.032 73 K HA -0.277 4.043 4.320 0.000 0.000 0.209 73 K C 1.774 178.435 176.600 0.100 0.000 1.048 73 K CA 2.214 58.553 56.287 0.087 0.000 0.927 73 K CB -0.114 32.426 32.500 0.067 0.000 0.712 73 K HN 0.226 nan 8.250 nan 0.000 0.441 74 D N 0.191 120.614 120.400 0.038 0.000 2.144 74 D HA -0.145 4.496 4.640 0.000 0.000 0.199 74 D C 1.834 178.117 176.300 -0.029 0.000 0.984 74 D CA 1.166 55.169 54.000 0.005 0.000 0.834 74 D CB 0.053 40.845 40.800 -0.012 0.000 0.955 74 D HN 0.279 nan 8.370 nan 0.000 0.465 75 I N -0.385 120.162 120.570 -0.037 0.000 2.179 75 I HA -0.237 3.933 4.170 0.000 0.000 0.242 75 I C 2.023 178.112 176.117 -0.047 0.000 1.088 75 I CA 0.953 62.213 61.300 -0.067 0.000 1.357 75 I CB -0.425 37.523 38.000 -0.087 0.000 1.051 75 I HN 0.164 nan 8.210 nan 0.000 0.409 76 Y N 1.709 121.970 120.300 -0.065 0.000 2.128 76 Y HA -0.257 4.292 4.550 -0.000 0.000 0.284 76 Y C 2.255 178.130 175.900 -0.041 0.000 1.154 76 Y CA 1.680 59.750 58.100 -0.050 0.000 1.149 76 Y CB -0.385 38.052 38.460 -0.038 0.000 0.976 76 Y HN 0.018 nan 8.280 nan 0.000 0.505 77 L N -0.071 121.028 121.223 -0.207 0.000 2.056 77 L HA -0.245 4.095 4.340 0.000 0.000 0.207 77 L C 2.637 179.364 176.870 -0.238 0.000 1.078 77 L CA 1.588 56.281 54.840 -0.245 0.000 0.749 77 L CB -0.614 41.418 42.059 -0.044 0.000 0.901 77 L HN 0.308 nan 8.230 nan 0.000 0.433 78 Q N -0.432 119.266 119.800 -0.170 0.000 2.050 78 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 78 Q C 2.435 178.337 176.000 -0.162 0.000 0.980 78 Q CA 1.639 57.358 55.803 -0.140 0.000 0.840 78 Q CB -0.205 28.461 28.738 -0.119 0.000 0.898 78 Q HN 0.568 nan 8.270 nan 0.000 0.424 79 A N 0.925 123.621 122.820 -0.205 0.000 1.930 79 A HA -0.103 4.217 4.320 0.000 0.000 0.217 79 A C 2.264 179.716 177.584 -0.220 0.000 1.175 79 A CA 1.530 53.454 52.037 -0.188 0.000 0.627 79 A CB -0.687 18.215 19.000 -0.163 0.000 0.815 79 A HN 0.405 nan 8.150 nan 0.000 0.443 80 A N -0.443 122.143 122.820 -0.390 0.000 1.933 80 A HA -0.142 4.178 4.320 0.000 0.000 0.218 80 A C 1.968 179.451 177.584 -0.169 0.000 1.175 80 A CA 2.107 53.938 52.037 -0.343 0.000 0.628 80 A CB -0.418 18.241 19.000 -0.568 0.000 0.814 80 A HN 0.522 nan 8.150 nan 0.000 0.444 81 E N 0.099 120.209 120.200 -0.150 0.000 2.047 81 E HA -0.072 4.278 4.350 0.000 0.000 0.191 81 E C 1.861 178.448 176.600 -0.021 0.000 0.987 81 E CA 0.974 57.328 56.400 -0.075 0.000 0.799 81 E CB -0.368 29.292 29.700 -0.067 0.000 0.752 81 E HN 0.582 nan 8.360 nan 0.000 0.449 82 L N -0.064 121.157 121.223 -0.004 0.000 2.079 82 L HA -0.196 4.144 4.340 0.000 0.000 0.210 82 L C 2.385 179.336 176.870 0.135 0.000 1.081 82 L CA 1.172 56.079 54.840 0.112 0.000 0.752 82 L CB -0.538 41.550 42.059 0.048 0.000 0.896 82 L HN 0.202 nan 8.230 nan 0.000 0.433 83 A N -0.159 122.678 122.820 0.028 0.000 2.067 83 A HA -0.110 4.211 4.320 0.000 0.000 0.219 83 A C 2.205 179.790 177.584 0.002 0.000 1.158 83 A CA 1.037 53.085 52.037 0.019 0.000 0.661 83 A CB -0.551 18.434 19.000 -0.025 0.000 0.801 83 A HN 0.402 nan 8.150 nan 0.000 0.452 84 L N -1.063 120.150 121.223 -0.016 0.000 2.201 84 L HA -0.180 4.160 4.340 0.000 0.000 0.212 84 L C 1.683 178.506 176.870 -0.078 0.000 1.105 84 L CA 1.654 56.471 54.840 -0.039 0.000 0.775 84 L CB -0.403 41.633 42.059 -0.040 0.000 0.913 84 L HN 0.500 nan 8.230 nan 0.000 0.440 85 N N -2.826 115.801 118.700 -0.121 0.000 2.317 85 N HA 0.075 4.815 4.740 0.000 0.000 0.199 85 N C -0.567 174.627 175.510 -0.526 0.000 1.145 85 N CA -0.101 52.748 53.050 -0.334 0.000 0.882 85 N CB 0.465 38.686 38.487 -0.444 0.000 1.113 85 N HN 0.089 nan 8.380 nan 0.000 0.486 86 Y N 0.467 120.755 120.300 -0.019 0.000 2.393 86 Y HA 0.344 4.894 4.550 0.000 0.000 0.341 86 Y C 0.324 176.214 175.900 -0.017 0.000 0.988 86 Y CA -1.094 56.995 58.100 -0.017 0.000 1.078 86 Y CB 1.520 39.966 38.460 -0.023 0.000 1.203 86 Y HN -0.153 nan 8.280 nan 0.000 0.453 87 D N 0.972 121.446 120.400 0.124 0.000 2.249 87 D HA -0.002 4.638 4.640 0.000 0.000 0.205 87 D C -0.512 175.846 176.300 0.097 0.000 0.962 87 D CA 1.029 55.077 54.000 0.080 0.000 0.860 87 D CB 0.134 40.970 40.800 0.060 0.000 0.955 87 D HN 0.585 nan 8.370 nan 0.000 0.505 88 N N -0.330 118.438 118.700 0.114 0.000 2.430 88 N HA 0.415 5.155 4.740 0.000 0.000 0.290 88 N C -1.080 174.448 175.510 0.030 0.000 1.063 88 N CA -0.353 52.771 53.050 0.123 0.000 0.883 88 N CB 2.628 41.180 38.487 0.108 0.000 1.465 88 N HN -0.170 nan 8.380 nan 0.000 0.493 89 I N 2.247 122.830 120.570 0.021 0.000 2.382 89 I HA 0.320 4.491 4.170 0.000 0.000 0.285 89 I C -0.722 175.360 176.117 -0.058 0.000 1.007 89 I CA -0.937 60.316 61.300 -0.078 0.000 1.142 89 I CB 1.419 39.375 38.000 -0.074 0.000 1.289 89 I HN 0.158 nan 8.210 nan 0.000 0.453 90 V N 7.623 127.416 119.914 -0.201 0.000 2.333 90 V HA 0.397 4.517 4.120 0.000 0.000 0.274 90 V C 0.308 176.411 176.094 0.015 0.000 1.028 90 V CA -0.357 61.857 62.300 -0.142 0.000 0.851 90 V CB 1.150 32.684 31.823 -0.482 0.000 1.000 90 V HN 0.484 nan 8.190 nan 0.000 0.456 91 I N 6.505 127.124 120.570 0.081 0.000 2.385 91 I HA 0.529 4.699 4.170 0.000 0.000 0.294 91 I C -0.498 175.749 176.117 0.215 0.000 0.988 91 I CA -0.636 60.718 61.300 0.089 0.000 1.265 91 I CB 1.253 39.251 38.000 -0.004 0.000 1.388 91 I HN 0.747 nan 8.210 nan 0.000 0.480 92 Y N 5.070 125.406 120.300 0.059 0.000 2.534 92 Y HA 0.722 5.273 4.550 0.000 0.000 0.345 92 Y C -0.404 175.532 175.900 0.059 0.000 1.031 92 Y CA -1.256 56.894 58.100 0.084 0.000 1.022 92 Y CB 0.934 39.483 38.460 0.148 0.000 1.292 92 Y HN 0.730 nan 8.280 nan 0.000 0.459 93 C N 0.914 120.330 119.300 0.193 0.000 3.082 93 C HA 0.940 5.400 4.460 0.000 0.000 0.384 93 C C 1.801 176.947 174.990 0.259 0.000 1.832 93 C CA -0.047 59.032 59.018 0.103 0.000 1.605 93 C CB 1.131 28.896 27.740 0.043 0.000 2.303 93 C HN 1.252 nan 8.230 nan 0.000 0.473 94 A N 0.452 123.385 122.820 0.189 0.000 1.877 94 A HA 0.017 4.337 4.320 0.000 0.000 0.216 94 A C 2.055 179.783 177.584 0.240 0.000 1.186 94 A CA 1.582 53.762 52.037 0.238 0.000 0.620 94 A CB -0.494 18.610 19.000 0.173 0.000 0.822 94 A HN 0.877 nan 8.150 nan 0.000 0.443 95 R N -2.674 117.929 120.500 0.171 0.000 2.549 95 R HA 0.321 4.662 4.340 0.000 0.000 0.361 95 R C 0.549 176.917 176.300 0.114 0.000 0.969 95 R CA 0.404 56.586 56.100 0.137 0.000 1.158 95 R CB 0.667 31.033 30.300 0.109 0.000 1.456 95 R HN 0.729 nan 8.270 nan 0.000 0.540 96 G N 1.014 109.889 108.800 0.124 0.000 2.248 96 G HA2 -0.204 3.756 3.960 0.000 0.000 0.252 96 G HA3 -0.204 3.756 3.960 0.000 0.000 0.252 96 G C 0.158 175.101 174.900 0.072 0.000 1.085 96 G CA -0.140 45.023 45.100 0.105 0.000 0.845 96 G HN 0.464 nan 8.290 nan 0.000 0.494 100 S N 0.353 116.032 115.700 -0.035 0.000 2.395 100 S HA -0.004 4.466 4.470 0.000 0.000 0.225 100 S C 1.946 176.536 174.600 -0.016 0.000 1.027 100 S CA 1.076 59.262 58.200 -0.024 0.000 0.965 100 S CB -0.232 62.987 63.200 0.033 0.000 0.812 100 S HN 0.424 nan 8.310 nan 0.000 0.482 101 G N 2.130 110.927 108.800 -0.005 0.000 2.418 101 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 101 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 101 G C 1.780 176.670 174.900 -0.017 0.000 1.158 101 G CA 1.288 46.389 45.100 0.001 0.000 0.771 101 G HN 0.750 nan 8.290 nan 0.000 0.545 102 S N 0.598 116.275 115.700 -0.039 0.000 2.371 102 S HA -0.009 4.461 4.470 0.000 0.000 0.224 102 S C 2.276 176.840 174.600 -0.061 0.000 1.029 102 S CA 0.865 59.033 58.200 -0.053 0.000 0.978 102 S CB -0.227 62.918 63.200 -0.093 0.000 0.833 102 S HN 0.120 nan 8.310 nan 0.000 0.466 103 I N 1.959 122.481 120.570 -0.080 0.000 2.226 103 I HA -0.071 4.099 4.170 0.000 0.000 0.245 103 I C 2.569 178.653 176.117 -0.055 0.000 1.100 103 I CA 0.748 61.999 61.300 -0.081 0.000 1.374 103 I CB -1.494 36.440 38.000 -0.110 0.000 1.057 103 I HN 0.221 nan 8.210 nan 0.000 0.413 104 V N 1.214 121.100 119.914 -0.046 0.000 2.261 104 V HA -0.292 3.828 4.120 0.000 0.000 0.246 104 V C 2.268 178.337 176.094 -0.041 0.000 1.047 104 V CA 1.943 64.217 62.300 -0.042 0.000 1.015 104 V CB -0.848 30.961 31.823 -0.024 0.000 0.642 104 V HN 0.465 nan 8.190 nan 0.000 0.446 105 N N -0.316 118.367 118.700 -0.028 0.000 2.104 105 N HA -0.201 4.539 4.740 0.000 0.000 0.190 105 N C 1.808 177.306 175.510 -0.019 0.000 1.024 105 N CA 1.509 54.547 53.050 -0.021 0.000 0.853 105 N CB -0.130 38.353 38.487 -0.007 0.000 1.008 105 N HN 0.316 nan 8.380 nan 0.000 0.424 106 L N 1.586 122.798 121.223 -0.018 0.000 2.027 106 L HA -0.066 4.274 4.340 0.000 0.000 0.206 106 L C 1.990 178.858 176.870 -0.004 0.000 1.074 106 L CA 1.363 56.197 54.840 -0.010 0.000 0.745 106 L CB -0.544 41.508 42.059 -0.011 0.000 0.898 106 L HN 0.153 nan 8.230 nan 0.000 0.433 107 L N -1.326 119.896 121.223 -0.001 0.000 2.093 107 L HA -0.159 4.181 4.340 0.000 0.000 0.208 107 L C 2.682 179.552 176.870 0.000 0.000 1.085 107 L CA 1.329 56.185 54.840 0.026 0.000 0.755 107 L CB -0.701 41.360 42.059 0.003 0.000 0.904 107 L HN 0.364 nan 8.230 nan 0.000 0.435 108 S N -0.221 115.456 115.700 -0.038 0.000 2.382 108 S HA -0.195 4.275 4.470 0.000 0.000 0.228 108 S C 2.244 176.823 174.600 -0.035 0.000 1.027 108 S CA 1.706 59.870 58.200 -0.060 0.000 0.991 108 S CB -0.183 62.965 63.200 -0.087 0.000 0.823 108 S HN 0.594 nan 8.310 nan 0.000 0.469 109 S N 0.660 116.347 115.700 -0.023 0.000 2.453 109 S HA 0.134 4.604 4.470 0.000 0.000 0.231 109 S C 1.463 176.053 174.600 -0.017 0.000 1.005 109 S CA 0.559 58.747 58.200 -0.019 0.000 0.949 109 S CB -0.510 62.681 63.200 -0.016 0.000 0.774 109 S HN 0.577 nan 8.310 nan 0.000 0.510 110 L N 0.903 122.122 121.223 -0.006 0.000 2.629 110 L HA 0.402 4.742 4.340 0.000 0.000 0.230 110 L C 1.693 178.589 176.870 0.043 0.000 1.151 110 L CA 0.277 55.117 54.840 -0.001 0.000 0.924 110 L CB -0.336 41.714 42.059 -0.014 0.000 1.137 110 L HN 0.585 nan 8.230 nan 0.000 0.457 111 G N -0.083 108.730 108.800 0.020 0.000 2.157 111 G HA2 -0.228 3.732 3.960 0.000 0.000 0.239 111 G HA3 -0.228 3.732 3.960 0.000 0.000 0.239 111 G C 0.138 175.044 174.900 0.009 0.000 0.982 111 G CA -0.113 44.996 45.100 0.015 0.000 0.650 111 G HN 0.089 nan 8.290 nan 0.000 0.527 112 V N 1.213 121.132 119.914 0.008 0.000 2.509 112 V HA 0.321 4.441 4.120 0.000 0.000 0.284 112 V C 0.949 176.995 176.094 -0.080 0.000 1.047 112 V CA -0.534 61.754 62.300 -0.020 0.000 0.952 112 V CB 1.737 33.552 31.823 -0.012 0.000 0.988 112 V HN 0.387 nan 8.190 nan 0.000 0.469 113 N N 3.838 122.485 118.700 -0.088 0.000 2.739 113 N HA 0.207 4.947 4.740 0.000 0.000 0.266 113 N C -0.541 174.825 175.510 -0.239 0.000 1.168 113 N CA -0.260 52.695 53.050 -0.158 0.000 1.055 113 N CB 0.521 38.962 38.487 -0.076 0.000 1.393 113 N HN 0.631 nan 8.380 nan 0.000 0.514 114 V N 0.607 120.316 119.914 -0.342 0.000 2.769 114 V HA 0.643 4.763 4.120 0.000 0.000 0.312 114 V C -1.149 174.602 176.094 -0.571 0.000 1.058 114 V CA -0.802 61.309 62.300 -0.315 0.000 0.952 114 V CB 1.154 32.883 31.823 -0.156 0.000 1.019 114 V HN 0.195 nan 8.190 nan 0.000 0.445 115 Y N 0.633 120.903 120.300 -0.050 0.000 2.477 115 Y HA 0.541 5.091 4.550 0.000 0.000 0.347 115 Y C 0.066 175.955 175.900 -0.020 0.000 0.981 115 Y CA -0.610 57.468 58.100 -0.036 0.000 1.033 115 Y CB 2.080 40.510 38.460 -0.050 0.000 1.245 115 Y HN 0.782 nan 8.280 nan 0.000 0.455 116 Q N 2.604 122.496 119.800 0.154 0.000 2.286 116 Q HA 0.338 4.678 4.340 0.000 0.000 0.257 116 Q C -1.189 174.894 176.000 0.138 0.000 0.941 116 Q CA -0.897 54.978 55.803 0.122 0.000 0.912 116 Q CB 1.000 29.789 28.738 0.086 0.000 1.192 116 Q HN 0.722 nan 8.270 nan 0.000 0.410 117 L N 4.365 125.682 121.223 0.155 0.000 2.369 117 L HA 0.124 4.464 4.340 0.000 0.000 0.279 117 L C -0.177 176.759 176.870 0.110 0.000 1.108 117 L CA 0.602 55.525 54.840 0.138 0.000 0.852 117 L CB 0.808 42.980 42.059 0.189 0.000 1.169 117 L HN 0.661 nan 8.230 nan 0.000 0.452 118 E N 4.560 124.803 120.200 0.073 0.000 2.351 118 E HA 0.296 4.646 4.350 0.000 0.000 0.266 118 E C 1.057 177.694 176.600 0.062 0.000 1.031 118 E CA 0.781 57.217 56.400 0.060 0.000 0.911 118 E CB 0.169 29.892 29.700 0.038 0.000 0.986 118 E HN 0.963 nan 8.360 nan 0.000 0.446 119 G N 3.191 112.035 108.800 0.072 0.000 2.179 119 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 119 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 119 G C 0.767 175.729 174.900 0.103 0.000 0.977 119 G CA 0.168 45.312 45.100 0.074 0.000 0.641 119 G HN 1.353 nan 8.290 nan 0.000 0.533 120 G N -0.652 108.230 108.800 0.137 0.000 2.578 120 G HA2 -0.189 3.771 3.960 0.000 0.000 0.284 120 G HA3 -0.189 3.771 3.960 0.000 0.000 0.284 120 G C 0.656 175.667 174.900 0.185 0.000 1.283 120 G CA 1.131 46.365 45.100 0.222 0.000 0.944 120 G HN 1.529 nan 8.290 nan 0.000 0.558 121 Y N 1.554 121.953 120.300 0.165 0.000 2.193 121 Y HA -0.154 4.396 4.550 0.000 0.000 0.285 121 Y C 2.965 178.938 175.900 0.121 0.000 1.166 121 Y CA 2.938 61.093 58.100 0.091 0.000 1.181 121 Y CB -0.289 38.310 38.460 0.230 0.000 0.976 121 Y HN 0.649 nan 8.280 nan 0.000 0.520 122 K N -0.049 120.395 120.400 0.073 0.000 2.103 122 K HA -0.208 4.112 4.320 0.000 0.000 0.207 122 K C 2.203 178.771 176.600 -0.053 0.000 1.048 122 K CA 1.336 57.618 56.287 -0.009 0.000 0.930 122 K CB -0.410 32.132 32.500 0.070 0.000 0.716 122 K HN 0.363 nan 8.250 nan 0.000 0.444 123 A N 0.160 122.975 122.820 -0.007 0.000 1.933 123 A HA -0.181 4.139 4.320 0.000 0.000 0.218 123 A C 2.026 179.609 177.584 -0.002 0.000 1.175 123 A CA 1.346 53.384 52.037 0.001 0.000 0.628 123 A CB -0.781 18.231 19.000 0.019 0.000 0.814 123 A HN 0.612 nan 8.150 nan 0.000 0.444 124 Y N 0.379 120.549 120.300 -0.215 0.000 2.163 124 Y HA -0.137 4.413 4.550 0.001 0.000 0.288 124 Y C 2.481 178.252 175.900 -0.215 0.000 1.136 124 Y CA 1.812 59.772 58.100 -0.232 0.000 1.147 124 Y CB -0.301 37.914 38.460 -0.409 0.000 0.987 124 Y HN 0.214 nan 8.280 nan 0.000 0.509 125 R N 0.146 120.425 120.500 -0.367 0.000 2.096 125 R HA -0.205 4.135 4.340 0.000 0.000 0.240 125 R C 1.876 178.027 176.300 -0.248 0.000 1.139 125 R CA 1.645 57.521 56.100 -0.373 0.000 0.952 125 R CB -0.472 29.645 30.300 -0.305 0.000 0.854 125 R HN 0.417 nan 8.270 nan 0.000 0.436 126 N N 0.466 119.077 118.700 -0.147 0.000 2.120 126 N HA -0.180 4.561 4.740 0.000 0.000 0.188 126 N C 1.503 176.964 175.510 -0.080 0.000 1.024 126 N CA 1.056 54.054 53.050 -0.088 0.000 0.852 126 N CB -0.486 37.982 38.487 -0.033 0.000 1.003 126 N HN 0.135 nan 8.380 nan 0.000 0.424 127 F N 1.795 121.614 119.950 -0.218 0.000 2.126 127 F HA -0.151 4.377 4.527 0.000 0.000 0.299 127 F C 2.050 177.695 175.800 -0.258 0.000 1.096 127 F CA 0.998 58.871 58.000 -0.212 0.000 1.255 127 F CB -0.370 38.505 39.000 -0.209 0.000 0.997 127 F HN -0.202 nan 8.300 nan 0.000 0.479 128 V N 0.851 120.470 119.914 -0.491 0.000 2.427 128 V HA -0.179 3.941 4.120 0.000 0.000 0.248 128 V C 1.618 177.467 176.094 -0.409 0.000 1.051 128 V CA 1.248 63.207 62.300 -0.569 0.000 1.048 128 V CB -0.594 30.897 31.823 -0.553 0.000 0.666 128 V HN 0.157 nan 8.190 nan 0.000 0.456 129 L N -1.304 119.737 121.223 -0.302 0.000 2.891 129 L HA 0.392 4.732 4.340 0.000 0.000 0.216 129 L C 0.725 177.477 176.870 -0.197 0.000 1.209 129 L CA -0.730 53.983 54.840 -0.211 0.000 0.957 129 L CB -0.155 41.811 42.059 -0.155 0.000 1.876 129 L HN 0.159 nan 8.230 nan 0.000 0.532 130 E N 0.000 120.117 120.200 -0.138 0.000 2.725 130 E HA 0.000 4.350 4.350 0.000 0.000 0.291 130 E CA 0.000 56.333 56.400 -0.112 0.000 0.976 130 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440