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 1dke_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.108 176.094 0.023 0.000 1.182 1 V CA 0.000 62.237 62.300 -0.105 0.000 1.235 1 V CB 0.000 31.774 31.823 -0.082 0.000 1.184 2 H N -2.669 116.374 119.070 -0.044 0.000 3.817 2 H HA -0.087 4.483 4.556 0.023 0.000 0.148 2 H C -0.352 174.950 175.328 -0.043 0.000 0.766 2 H CA 0.543 56.568 56.048 -0.038 0.000 1.241 2 H CB -1.633 28.111 29.762 -0.029 0.000 0.797 2 H HN 0.541 nan 8.280 nan 0.000 0.513 3 L N 2.339 123.606 121.223 0.074 0.000 2.350 3 L HA 0.520 4.874 4.340 0.023 0.000 0.275 3 L C 1.322 178.187 176.870 -0.008 0.000 1.099 3 L CA 0.721 55.563 54.840 0.003 0.000 0.808 3 L CB 1.591 43.627 42.059 -0.038 0.000 1.149 3 L HN 0.435 nan 8.230 nan 0.000 0.442 4 T N 2.570 117.110 114.554 -0.022 0.000 2.874 4 T HA 0.309 4.672 4.350 0.023 0.000 0.281 4 T C -1.684 172.994 174.700 -0.037 0.000 0.994 4 T CA -1.722 60.359 62.100 -0.031 0.000 1.015 4 T CB 1.117 69.969 68.868 -0.027 0.000 1.028 4 T HN 0.430 nan 8.240 nan 0.000 0.523 5 P HA -0.115 nan 4.420 nan 0.000 0.216 5 P C 1.014 178.294 177.300 -0.034 0.000 1.157 5 P CA 1.385 64.463 63.100 -0.036 0.000 0.880 5 P CB 0.079 31.759 31.700 -0.032 0.000 0.791 6 E N -0.418 119.764 120.200 -0.030 0.000 2.204 6 E HA -0.149 4.215 4.350 0.023 0.000 0.194 6 E C 1.957 178.536 176.600 -0.035 0.000 0.989 6 E CA 1.023 57.406 56.400 -0.028 0.000 0.824 6 E CB -0.673 29.013 29.700 -0.023 0.000 0.756 6 E HN 0.467 nan 8.360 nan 0.000 0.477 7 E N 0.566 120.740 120.200 -0.044 0.000 2.046 7 E HA -0.097 4.267 4.350 0.023 0.000 0.190 7 E C 1.853 178.403 176.600 -0.083 0.000 0.982 7 E CA 0.797 57.160 56.400 -0.062 0.000 0.800 7 E CB -0.033 29.629 29.700 -0.063 0.000 0.756 7 E HN 0.118 nan 8.360 nan 0.000 0.449 8 K N 0.638 120.992 120.400 -0.077 0.000 2.059 8 K HA -0.202 4.132 4.320 0.023 0.000 0.212 8 K C 2.428 178.989 176.600 -0.065 0.000 1.050 8 K CA 1.637 57.873 56.287 -0.084 0.000 0.927 8 K CB -0.314 32.145 32.500 -0.068 0.000 0.714 8 K HN -0.028 nan 8.250 nan 0.000 0.447 9 S N 0.268 115.943 115.700 -0.042 0.000 2.383 9 S HA -0.117 4.366 4.470 0.023 0.000 0.227 9 S C 2.042 176.638 174.600 -0.007 0.000 1.026 9 S CA 1.131 59.319 58.200 -0.020 0.000 0.981 9 S CB -0.186 63.005 63.200 -0.014 0.000 0.818 9 S HN 0.365 nan 8.310 nan 0.000 0.472 10 A N 0.973 123.785 122.820 -0.014 0.000 1.877 10 A HA 0.016 4.350 4.320 0.023 0.000 0.216 10 A C 2.352 179.970 177.584 0.056 0.000 1.186 10 A CA 1.796 53.842 52.037 0.016 0.000 0.620 10 A CB -1.123 17.880 19.000 0.005 0.000 0.822 10 A HN 0.463 nan 8.150 nan 0.000 0.443 11 V N -0.458 119.433 119.914 -0.038 0.000 2.255 11 V HA -0.247 3.886 4.120 0.023 0.000 0.247 11 V C 2.737 178.904 176.094 0.122 0.000 1.051 11 V CA 2.566 64.807 62.300 -0.098 0.000 1.018 11 V CB -1.379 30.202 31.823 -0.404 0.000 0.641 11 V HN 0.585 nan 8.190 nan 0.000 0.445 12 T N 0.193 114.779 114.554 0.053 0.000 2.708 12 T HA -0.141 4.222 4.350 0.023 0.000 0.266 12 T C 2.045 176.840 174.700 0.159 0.000 1.037 12 T CA 1.678 63.844 62.100 0.110 0.000 1.146 12 T CB -0.429 68.460 68.868 0.036 0.000 0.865 12 T HN 0.571 nan 8.240 nan 0.000 0.435 13 A N 0.891 123.775 122.820 0.107 0.000 1.933 13 A HA -0.007 4.327 4.320 0.023 0.000 0.218 13 A C 2.219 179.864 177.584 0.103 0.000 1.175 13 A CA 1.219 53.310 52.037 0.090 0.000 0.628 13 A CB -0.745 18.285 19.000 0.051 0.000 0.814 13 A HN 0.415 nan 8.150 nan 0.000 0.444 14 L N -1.279 120.024 121.223 0.134 0.000 2.027 14 L HA -0.104 4.249 4.340 0.023 0.000 0.206 14 L C 2.292 179.262 176.870 0.166 0.000 1.074 14 L CA 1.705 56.566 54.840 0.035 0.000 0.745 14 L CB -0.565 41.541 42.059 0.078 0.000 0.898 14 L HN 0.672 nan 8.230 nan 0.000 0.433 15 W N 0.379 121.770 121.300 0.153 0.000 2.325 15 W HA -0.209 4.463 4.660 0.020 0.000 0.299 15 W C 1.956 178.557 176.519 0.136 0.000 1.215 15 W CA 1.305 58.760 57.345 0.183 0.000 1.244 15 W CB -0.370 29.214 29.460 0.206 0.000 1.140 15 W HN 0.408 nan 8.180 nan 0.000 0.523 16 G N 0.486 109.420 108.800 0.223 0.000 2.501 16 G HA2 -0.274 3.700 3.960 0.023 0.000 0.220 16 G HA3 -0.274 3.700 3.960 0.023 0.000 0.220 16 G C 1.300 176.231 174.900 0.051 0.000 1.114 16 G CA 0.679 45.848 45.100 0.115 0.000 0.757 16 G HN 0.302 nan 8.290 nan 0.000 0.559 17 K N -0.139 120.301 120.400 0.066 0.000 2.399 17 K HA 0.291 4.625 4.320 0.023 0.000 0.204 17 K C -0.318 176.354 176.600 0.121 0.000 1.023 17 K CA -0.285 56.081 56.287 0.132 0.000 1.127 17 K CB 1.450 34.108 32.500 0.264 0.000 0.856 17 K HN 0.105 nan 8.250 nan 0.000 0.514 18 V N 2.516 122.361 119.914 -0.115 0.000 2.481 18 V HA 0.095 4.229 4.120 0.023 0.000 0.286 18 V C -0.071 175.820 176.094 -0.337 0.000 1.042 18 V CA -1.044 61.054 62.300 -0.335 0.000 0.928 18 V CB 1.288 32.580 31.823 -0.885 0.000 0.986 18 V HN 0.251 nan 8.190 nan 0.000 0.462 19 N N 4.530 123.054 118.700 -0.293 0.000 2.462 19 N HA 0.148 4.902 4.740 0.023 0.000 0.242 19 N C 0.750 176.116 175.510 -0.240 0.000 1.010 19 N CA -0.086 52.842 53.050 -0.203 0.000 0.939 19 N CB 1.584 39.986 38.487 -0.143 0.000 1.127 19 N HN 0.334 nan 8.380 nan 0.000 0.509 20 V N 3.227 123.021 119.914 -0.200 0.000 2.278 20 V HA -0.294 3.839 4.120 0.023 0.000 0.251 20 V C 1.436 177.483 176.094 -0.078 0.000 1.062 20 V CA 2.050 64.278 62.300 -0.122 0.000 1.038 20 V CB -0.386 31.443 31.823 0.011 0.000 0.646 20 V HN 0.616 nan 8.190 nan 0.000 0.447 21 D N -0.058 120.303 120.400 -0.065 0.000 2.097 21 D HA -0.180 4.473 4.640 0.023 0.000 0.195 21 D C 2.233 178.485 176.300 -0.081 0.000 0.989 21 D CA 1.769 55.736 54.000 -0.054 0.000 0.827 21 D CB -0.346 40.428 40.800 -0.043 0.000 0.966 21 D HN 0.785 nan 8.370 nan 0.000 0.456 22 E N 0.571 120.704 120.200 -0.111 0.000 2.072 22 E HA -0.086 4.278 4.350 0.023 0.000 0.190 22 E C 2.213 178.721 176.600 -0.152 0.000 0.982 22 E CA 0.761 57.088 56.400 -0.121 0.000 0.803 22 E CB -0.339 29.291 29.700 -0.116 0.000 0.755 22 E HN 0.065 nan 8.360 nan 0.000 0.453 23 V N 1.833 121.615 119.914 -0.220 0.000 2.358 23 V HA -0.160 3.974 4.120 0.023 0.000 0.246 23 V C 2.521 178.532 176.094 -0.139 0.000 1.047 23 V CA 1.973 64.133 62.300 -0.234 0.000 1.035 23 V CB -0.962 30.654 31.823 -0.346 0.000 0.658 23 V HN 0.514 nan 8.190 nan 0.000 0.452 24 G N 0.197 108.937 108.800 -0.100 0.000 2.446 24 G HA2 -0.182 3.792 3.960 0.023 0.000 0.217 24 G HA3 -0.182 3.792 3.960 0.023 0.000 0.217 24 G C 1.644 176.508 174.900 -0.060 0.000 1.168 24 G CA 0.993 46.057 45.100 -0.059 0.000 0.771 24 G HN 0.578 nan 8.290 nan 0.000 0.551 25 G N 0.445 109.208 108.800 -0.062 0.000 2.418 25 G HA2 -0.167 3.807 3.960 0.023 0.000 0.217 25 G HA3 -0.167 3.807 3.960 0.023 0.000 0.217 25 G C 1.661 176.531 174.900 -0.049 0.000 1.158 25 G CA 1.368 46.438 45.100 -0.051 0.000 0.771 25 G HN 0.454 nan 8.290 nan 0.000 0.545 26 E N 0.998 121.160 120.200 -0.063 0.000 2.077 26 E HA 0.042 4.405 4.350 0.023 0.000 0.193 26 E C 2.709 179.279 176.600 -0.051 0.000 0.989 26 E CA 1.413 57.779 56.400 -0.056 0.000 0.800 26 E CB -0.587 29.071 29.700 -0.069 0.000 0.746 26 E HN 0.282 nan 8.360 nan 0.000 0.452 27 A N 0.046 122.830 122.820 -0.061 0.000 1.929 27 A HA -0.054 4.280 4.320 0.023 0.000 0.216 27 A C 2.215 179.785 177.584 -0.024 0.000 1.176 27 A CA 1.207 53.214 52.037 -0.050 0.000 0.628 27 A CB -0.638 18.318 19.000 -0.073 0.000 0.816 27 A HN 0.345 nan 8.150 nan 0.000 0.444 28 L N -0.146 121.065 121.223 -0.020 0.000 2.056 28 L HA 0.034 4.388 4.340 0.023 0.000 0.207 28 L C 2.413 179.282 176.870 -0.003 0.000 1.078 28 L CA 1.958 56.800 54.840 0.004 0.000 0.749 28 L CB -0.643 41.425 42.059 0.014 0.000 0.901 28 L HN 0.316 nan 8.230 nan 0.000 0.433 29 G N -1.033 107.758 108.800 -0.016 0.000 2.408 29 G HA2 -0.221 3.753 3.960 0.023 0.000 0.217 29 G HA3 -0.221 3.753 3.960 0.023 0.000 0.217 29 G C 1.721 176.606 174.900 -0.024 0.000 1.150 29 G CA 0.609 45.698 45.100 -0.017 0.000 0.776 29 G HN 0.335 nan 8.290 nan 0.000 0.542 30 R N -0.651 119.832 120.500 -0.028 0.000 2.081 30 R HA 0.013 4.367 4.340 0.023 0.000 0.235 30 R C 2.452 178.738 176.300 -0.024 0.000 1.131 30 R CA 1.015 57.090 56.100 -0.042 0.000 0.960 30 R CB -0.543 29.727 30.300 -0.050 0.000 0.856 30 R HN 0.351 nan 8.270 nan 0.000 0.436 31 L N 0.927 122.164 121.223 0.023 0.000 1.990 31 L HA -0.193 4.161 4.340 0.023 0.000 0.213 31 L C 1.853 178.742 176.870 0.032 0.000 1.072 31 L CA 1.727 56.616 54.840 0.082 0.000 0.755 31 L CB -0.461 41.649 42.059 0.086 0.000 0.889 31 L HN 0.082 nan 8.230 nan 0.000 0.432 32 L N -1.516 119.714 121.223 0.012 0.000 2.265 32 L HA -0.147 4.206 4.340 0.023 0.000 0.215 32 L C 2.157 178.998 176.870 -0.050 0.000 1.117 32 L CA 1.114 55.954 54.840 -0.000 0.000 0.782 32 L CB -0.579 41.494 42.059 0.023 0.000 0.914 32 L HN 0.150 nan 8.230 nan 0.000 0.441 33 V N -2.715 117.152 119.914 -0.079 0.000 2.788 33 V HA -0.024 4.110 4.120 0.023 0.000 0.241 33 V C 2.055 178.029 176.094 -0.200 0.000 1.083 33 V CA 0.658 62.894 62.300 -0.108 0.000 1.103 33 V CB 0.566 32.336 31.823 -0.088 0.000 0.800 33 V HN 0.107 nan 8.190 nan 0.000 0.476 34 V N -0.988 118.744 119.914 -0.304 0.000 2.591 34 V HA -0.075 4.059 4.120 0.023 0.000 0.249 34 V C 0.595 176.138 176.094 -0.919 0.000 1.053 34 V CA 1.312 63.254 62.300 -0.596 0.000 1.068 34 V CB -0.510 30.814 31.823 -0.831 0.000 0.689 34 V HN 0.628 nan 8.190 nan 0.000 0.462 35 Y N -0.572 119.461 120.300 -0.445 0.000 2.787 35 Y HA 0.407 4.969 4.550 0.019 0.000 0.352 35 Y C -1.933 173.410 175.900 -0.927 0.000 1.027 35 Y CA -2.670 54.781 58.100 -1.083 0.000 1.219 35 Y CB 0.581 38.270 38.460 -1.286 0.000 1.110 35 Y HN 0.128 nan 8.280 nan 0.000 0.614 36 P HA -0.179 nan 4.420 nan 0.000 0.219 36 P C 1.159 178.460 177.300 0.002 0.000 1.146 36 P CA 1.510 64.542 63.100 -0.113 0.000 0.808 36 P CB -0.078 31.631 31.700 0.014 0.000 0.779 37 W N 0.344 121.688 121.300 0.074 0.000 2.468 37 W HA -0.096 4.575 4.660 0.019 0.000 0.262 37 W C 1.554 178.084 176.519 0.019 0.000 1.241 37 W CA 1.355 58.714 57.345 0.022 0.000 1.232 37 W CB -2.505 26.964 29.460 0.015 0.000 1.124 37 W HN -0.043 nan 8.180 nan 0.000 0.597 38 T N -1.538 112.943 114.554 -0.122 0.000 3.007 38 T HA -0.185 4.179 4.350 0.023 0.000 0.270 38 T C 1.518 176.316 174.700 0.164 0.000 1.107 38 T CA 1.466 63.598 62.100 0.055 0.000 1.118 38 T CB -0.573 68.320 68.868 0.042 0.000 0.889 38 T HN 0.439 nan 8.240 nan 0.000 0.506 39 Q N 1.233 121.095 119.800 0.104 0.000 2.297 39 Q HA -0.137 4.217 4.340 0.023 0.000 0.208 39 Q C 2.532 178.523 176.000 -0.015 0.000 0.981 39 Q CA 1.335 57.215 55.803 0.128 0.000 0.876 39 Q CB -0.422 28.368 28.738 0.086 0.000 0.921 39 Q HN 0.752 nan 8.270 nan 0.000 0.446 40 R N 0.119 120.514 120.500 -0.175 0.000 2.185 40 R HA -0.188 4.166 4.340 0.023 0.000 0.247 40 R C 1.129 177.114 176.300 -0.526 0.000 1.159 40 R CA 1.733 57.610 56.100 -0.371 0.000 0.988 40 R CB -0.617 29.357 30.300 -0.543 0.000 0.871 40 R HN 0.280 nan 8.270 nan 0.000 0.458 41 F N -0.268 119.438 119.950 -0.406 0.000 2.754 41 F HA 0.233 4.773 4.527 0.022 0.000 0.297 41 F C 0.654 175.923 175.800 -0.885 0.000 1.122 41 F CA 0.073 57.648 58.000 -0.708 0.000 1.400 41 F CB 0.309 38.664 39.000 -1.075 0.000 1.117 41 F HN -0.126 nan 8.300 nan 0.000 0.587 42 F N -0.295 119.513 119.950 -0.236 0.000 2.881 42 F HA 0.271 4.811 4.527 0.022 0.000 0.343 42 F C 1.152 176.743 175.800 -0.348 0.000 1.233 42 F CA -0.496 57.140 58.000 -0.608 0.000 1.262 42 F CB -0.110 38.252 39.000 -1.063 0.000 0.980 42 F HN -0.163 nan 8.300 nan 0.000 0.506 43 E N 0.116 120.286 120.200 -0.050 0.000 2.401 43 E HA -0.138 4.226 4.350 0.023 0.000 0.199 43 E C 1.861 178.502 176.600 0.068 0.000 1.023 43 E CA 1.065 57.472 56.400 0.013 0.000 0.859 43 E CB -0.152 29.545 29.700 -0.005 0.000 0.780 43 E HN 0.454 nan 8.360 nan 0.000 0.523 44 S N -0.902 114.860 115.700 0.104 0.000 2.556 44 S HA 0.134 4.618 4.470 0.023 0.000 0.216 44 S C 1.350 176.148 174.600 0.332 0.000 0.970 44 S CA -0.455 57.852 58.200 0.179 0.000 0.912 44 S CB -0.553 62.747 63.200 0.167 0.000 0.790 44 S HN 0.191 nan 8.310 nan 0.000 0.504 45 F N 2.608 122.608 119.950 0.084 0.000 2.816 45 F HA 0.274 4.815 4.527 0.022 0.000 0.302 45 F C 1.958 177.780 175.800 0.037 0.000 1.178 45 F CA -0.078 57.957 58.000 0.059 0.000 1.421 45 F CB -0.239 38.791 39.000 0.051 0.000 1.114 45 F HN 0.577 nan 8.300 nan 0.000 0.573 46 G N 0.746 109.666 108.800 0.200 0.000 2.498 46 G HA2 -0.318 3.656 3.960 0.023 0.000 0.251 46 G HA3 -0.318 3.656 3.960 0.023 0.000 0.251 46 G C -0.701 174.258 174.900 0.099 0.000 1.170 46 G CA -0.267 44.902 45.100 0.115 0.000 0.944 46 G HN 0.214 nan 8.290 nan 0.000 0.567 47 D N 1.243 121.685 120.400 0.070 0.000 2.346 47 D HA 0.451 5.105 4.640 0.023 0.000 0.260 47 D C 0.639 176.976 176.300 0.061 0.000 1.252 47 D CA 0.168 54.201 54.000 0.054 0.000 0.895 47 D CB 0.157 40.978 40.800 0.035 0.000 1.097 47 D HN 0.443 nan 8.370 nan 0.000 0.489 48 L N 3.404 124.663 121.223 0.059 0.000 3.059 48 L HA 0.108 4.462 4.340 0.023 0.000 0.298 48 L C 1.394 178.285 176.870 0.036 0.000 1.304 48 L CA -0.200 54.673 54.840 0.055 0.000 0.855 48 L CB 0.497 42.601 42.059 0.074 0.000 1.266 48 L HN 0.361 nan 8.230 nan 0.000 0.572 49 S N -2.092 113.624 115.700 0.027 0.000 2.486 49 S HA 0.129 4.612 4.470 0.023 0.000 0.220 49 S C 0.798 175.405 174.600 0.011 0.000 1.011 49 S CA 0.552 58.764 58.200 0.019 0.000 0.921 49 S CB 0.139 63.349 63.200 0.017 0.000 0.785 49 S HN 0.454 nan 8.310 nan 0.000 0.517 50 T N -3.073 111.486 114.554 0.008 0.000 2.821 50 T HA 0.552 4.916 4.350 0.023 0.000 0.306 50 T C -2.848 171.849 174.700 -0.005 0.000 1.313 50 T CA -1.392 60.708 62.100 -0.000 0.000 1.012 50 T CB 1.208 70.075 68.868 -0.002 0.000 1.298 50 T HN -0.233 nan 8.240 nan 0.000 0.502 51 P HA -0.090 nan 4.420 nan 0.000 0.215 51 P C 1.012 178.303 177.300 -0.016 0.000 1.157 51 P CA 1.262 64.349 63.100 -0.022 0.000 0.874 51 P CB -0.068 31.613 31.700 -0.032 0.000 0.790 52 D N -0.794 119.598 120.400 -0.013 0.000 2.149 52 D HA -0.135 4.519 4.640 0.023 0.000 0.198 52 D C 1.963 178.259 176.300 -0.007 0.000 0.990 52 D CA 1.686 55.680 54.000 -0.011 0.000 0.839 52 D CB -0.669 40.126 40.800 -0.010 0.000 0.948 52 D HN 0.132 nan 8.370 nan 0.000 0.460 53 A N 0.466 123.285 122.820 -0.001 0.000 1.898 53 A HA -0.061 4.273 4.320 0.023 0.000 0.214 53 A C 2.538 180.127 177.584 0.009 0.000 1.183 53 A CA 0.765 52.804 52.037 0.005 0.000 0.622 53 A CB -0.638 18.368 19.000 0.010 0.000 0.824 53 A HN 0.115 nan 8.150 nan 0.000 0.444 54 V N 0.367 120.288 119.914 0.011 0.000 2.287 54 V HA -0.321 3.813 4.120 0.023 0.000 0.248 54 V C 2.705 178.802 176.094 0.005 0.000 1.053 54 V CA 2.172 64.483 62.300 0.018 0.000 1.027 54 V CB -0.699 31.129 31.823 0.008 0.000 0.646 54 V HN 0.508 nan 8.190 nan 0.000 0.447 55 M N 0.312 119.907 119.600 -0.007 0.000 2.159 55 M HA -0.046 4.448 4.480 0.023 0.000 0.263 55 M C 2.240 178.529 176.300 -0.018 0.000 1.063 55 M CA 2.020 57.311 55.300 -0.015 0.000 1.110 55 M CB -1.711 30.878 32.600 -0.019 0.000 1.374 55 M HN 0.451 nan 8.290 nan 0.000 0.411 56 G N 0.038 108.829 108.800 -0.015 0.000 2.623 56 G HA2 -0.116 3.858 3.960 0.023 0.000 0.214 56 G HA3 -0.116 3.858 3.960 0.023 0.000 0.214 56 G C 0.802 175.688 174.900 -0.023 0.000 1.138 56 G CA -0.184 44.905 45.100 -0.019 0.000 0.794 56 G HN 0.406 nan 8.290 nan 0.000 0.535 57 N N 1.614 120.303 118.700 -0.018 0.000 2.417 57 N HA 0.033 4.787 4.740 0.023 0.000 0.272 57 N C -1.151 174.318 175.510 -0.068 0.000 1.304 57 N CA -1.266 51.767 53.050 -0.029 0.000 0.906 57 N CB 1.742 40.231 38.487 0.003 0.000 1.135 57 N HN -0.004 nan 8.380 nan 0.000 0.483 58 P HA -0.154 nan 4.420 nan 0.000 0.217 58 P C 0.627 177.825 177.300 -0.171 0.000 1.148 58 P CA 1.594 64.635 63.100 -0.098 0.000 0.828 58 P CB 0.354 32.007 31.700 -0.077 0.000 0.783 59 K N -0.733 119.506 120.400 -0.268 0.000 2.167 59 K HA -0.010 4.324 4.320 0.023 0.000 0.203 59 K C 2.079 178.309 176.600 -0.617 0.000 1.052 59 K CA 0.629 56.571 56.287 -0.574 0.000 0.956 59 K CB -0.594 31.407 32.500 -0.831 0.000 0.735 59 K HN -0.038 nan 8.250 nan 0.000 0.451 60 V N 2.329 122.065 119.914 -0.298 0.000 2.261 60 V HA -0.289 3.844 4.120 0.023 0.000 0.246 60 V C 1.978 178.032 176.094 -0.068 0.000 1.047 60 V CA 1.792 64.049 62.300 -0.072 0.000 1.015 60 V CB -0.352 31.480 31.823 0.015 0.000 0.642 60 V HN 0.306 nan 8.190 nan 0.000 0.446 61 K N 0.320 120.670 120.400 -0.083 0.000 2.147 61 K HA -0.104 4.229 4.320 0.023 0.000 0.205 61 K C 2.270 178.836 176.600 -0.057 0.000 1.049 61 K CA 1.394 57.645 56.287 -0.061 0.000 0.936 61 K CB -0.416 32.048 32.500 -0.059 0.000 0.722 61 K HN 0.478 nan 8.250 nan 0.000 0.446 62 A N 1.528 124.295 122.820 -0.089 0.000 1.858 62 A HA -0.241 4.093 4.320 0.023 0.000 0.216 62 A C 2.037 179.627 177.584 0.008 0.000 1.190 62 A CA 1.891 53.895 52.037 -0.056 0.000 0.617 62 A CB -0.911 18.037 19.000 -0.087 0.000 0.827 62 A HN 0.389 nan 8.150 nan 0.000 0.443 63 H N -0.284 118.737 119.070 -0.081 0.000 2.390 63 H HA -0.070 4.499 4.556 0.023 0.000 0.298 63 H C 2.088 177.451 175.328 0.058 0.000 1.106 63 H CA 1.841 57.921 56.048 0.054 0.000 1.297 63 H CB -0.491 29.396 29.762 0.209 0.000 1.375 63 H HN 0.371 nan 8.280 nan 0.000 0.509 64 G N 0.591 109.371 108.800 -0.034 0.000 2.408 64 G HA2 -0.261 3.713 3.960 0.023 0.000 0.217 64 G HA3 -0.261 3.713 3.960 0.023 0.000 0.217 64 G C 1.585 176.446 174.900 -0.064 0.000 1.150 64 G CA 0.818 45.876 45.100 -0.070 0.000 0.776 64 G HN 0.606 nan 8.290 nan 0.000 0.542 65 K N 0.691 121.066 120.400 -0.041 0.000 2.155 65 K HA 0.035 4.369 4.320 0.023 0.000 0.203 65 K C 2.203 178.806 176.600 0.004 0.000 1.052 65 K CA 1.377 57.655 56.287 -0.015 0.000 0.948 65 K CB -0.229 32.263 32.500 -0.013 0.000 0.728 65 K HN 0.319 nan 8.250 nan 0.000 0.448 66 K N 1.455 121.844 120.400 -0.019 0.000 2.001 66 K HA -0.080 4.254 4.320 0.023 0.000 0.208 66 K C 2.010 178.608 176.600 -0.003 0.000 1.048 66 K CA 1.277 57.563 56.287 -0.001 0.000 0.932 66 K CB 0.006 32.516 32.500 0.017 0.000 0.715 66 K HN 0.020 nan 8.250 nan 0.000 0.437 67 V N 1.496 121.352 119.914 -0.098 0.000 2.453 67 V HA -0.172 3.962 4.120 0.023 0.000 0.247 67 V C 2.235 178.384 176.094 0.091 0.000 1.048 67 V CA 1.265 63.557 62.300 -0.013 0.000 1.049 67 V CB -0.269 31.483 31.823 -0.120 0.000 0.672 67 V HN 0.411 nan 8.190 nan 0.000 0.457 68 L N 0.204 121.474 121.223 0.078 0.000 2.362 68 L HA -0.040 4.314 4.340 0.023 0.000 0.219 68 L C 2.247 179.282 176.870 0.275 0.000 1.134 68 L CA 1.445 56.386 54.840 0.169 0.000 0.807 68 L CB -0.646 41.478 42.059 0.108 0.000 0.927 68 L HN 0.481 nan 8.230 nan 0.000 0.447 69 G N -1.123 107.792 108.800 0.192 0.000 2.411 69 G HA2 -0.151 3.823 3.960 0.023 0.000 0.213 69 G HA3 -0.151 3.823 3.960 0.023 0.000 0.213 69 G C 1.697 176.728 174.900 0.217 0.000 1.166 69 G CA 0.583 45.804 45.100 0.202 0.000 0.802 69 G HN 0.453 nan 8.290 nan 0.000 0.533 70 A N 0.508 123.449 122.820 0.202 0.000 1.908 70 A HA 0.020 4.354 4.320 0.023 0.000 0.218 70 A C 2.152 179.940 177.584 0.341 0.000 1.181 70 A CA 1.550 53.716 52.037 0.215 0.000 0.627 70 A CB -0.586 18.545 19.000 0.218 0.000 0.818 70 A HN 0.393 nan 8.150 nan 0.000 0.445 71 F N 0.746 120.835 119.950 0.232 0.000 2.102 71 F HA -0.165 4.375 4.527 0.022 0.000 0.298 71 F C 2.768 178.643 175.800 0.125 0.000 1.105 71 F CA 1.893 60.021 58.000 0.213 0.000 1.239 71 F CB -0.292 38.769 39.000 0.103 0.000 0.991 71 F HN 0.256 nan 8.300 nan 0.000 0.474 72 S N -0.259 115.723 115.700 0.470 0.000 2.383 72 S HA -0.267 4.217 4.470 0.023 0.000 0.229 72 S C 2.045 176.724 174.600 0.132 0.000 1.030 72 S CA 1.917 60.352 58.200 0.392 0.000 1.002 72 S CB -0.791 62.821 63.200 0.687 0.000 0.829 72 S HN 0.543 nan 8.310 nan 0.000 0.467 73 D N 0.305 120.786 120.400 0.135 0.000 2.117 73 D HA -0.061 4.593 4.640 0.023 0.000 0.197 73 D C 2.039 178.340 176.300 0.001 0.000 0.987 73 D CA 1.258 55.293 54.000 0.057 0.000 0.829 73 D CB -0.634 40.178 40.800 0.020 0.000 0.961 73 D HN 0.583 nan 8.370 nan 0.000 0.460 74 G N 0.717 109.486 108.800 -0.051 0.000 2.470 74 G HA2 -0.165 3.809 3.960 0.023 0.000 0.220 74 G HA3 -0.165 3.809 3.960 0.023 0.000 0.220 74 G C 1.775 176.603 174.900 -0.120 0.000 1.121 74 G CA 0.063 45.124 45.100 -0.064 0.000 0.766 74 G HN 0.274 nan 8.290 nan 0.000 0.553 75 L N 0.478 121.538 121.223 -0.273 0.000 2.456 75 L HA 0.076 4.430 4.340 0.023 0.000 0.224 75 L C 2.939 179.666 176.870 -0.238 0.000 1.148 75 L CA 0.544 55.182 54.840 -0.337 0.000 0.825 75 L CB -0.121 41.611 42.059 -0.545 0.000 0.937 75 L HN 0.276 nan 8.230 nan 0.000 0.450 76 A N -1.709 120.972 122.820 -0.231 0.000 2.218 76 A HA -0.011 4.322 4.320 0.023 0.000 0.209 76 A C 0.998 178.189 177.584 -0.654 0.000 1.168 76 A CA 0.401 52.195 52.037 -0.405 0.000 0.804 76 A CB -0.234 18.489 19.000 -0.462 0.000 0.834 76 A HN 0.427 nan 8.150 nan 0.000 0.482 77 H N -0.349 118.649 119.070 -0.121 0.000 2.591 77 H HA 0.205 4.775 4.556 0.023 0.000 0.241 77 H C 0.299 175.571 175.328 -0.094 0.000 1.292 77 H CA -0.552 55.434 56.048 -0.103 0.000 1.022 77 H CB 0.481 30.168 29.762 -0.125 0.000 1.875 77 H HN 0.166 nan 8.280 nan 0.000 0.570 78 L N 0.761 121.950 121.223 -0.057 0.000 2.187 78 L HA -0.127 4.227 4.340 0.023 0.000 0.213 78 L C 1.498 178.354 176.870 -0.023 0.000 1.100 78 L CA 1.480 56.281 54.840 -0.065 0.000 0.765 78 L CB -0.296 41.701 42.059 -0.102 0.000 0.904 78 L HN 0.337 nan 8.230 nan 0.000 0.437 79 D N -1.161 119.238 120.400 -0.002 0.000 2.340 79 D HA -0.020 4.633 4.640 0.023 0.000 0.220 79 D C 0.682 176.997 176.300 0.024 0.000 1.039 79 D CA 0.341 54.355 54.000 0.023 0.000 0.866 79 D CB 0.130 40.940 40.800 0.016 0.000 0.913 79 D HN 0.427 nan 8.370 nan 0.000 0.523 80 N N 0.596 119.308 118.700 0.019 0.000 2.679 80 N HA 0.062 4.816 4.740 0.023 0.000 0.240 80 N C 0.957 176.467 175.510 -0.000 0.000 1.537 80 N CA -0.065 52.986 53.050 0.001 0.000 0.793 80 N CB 0.375 38.862 38.487 -0.001 0.000 1.391 80 N HN -0.128 nan 8.380 nan 0.000 0.524 81 L N 0.640 121.867 121.223 0.007 0.000 2.046 81 L HA -0.154 4.199 4.340 0.023 0.000 0.208 81 L C 2.509 179.440 176.870 0.102 0.000 1.077 81 L CA 1.255 56.142 54.840 0.079 0.000 0.747 81 L CB -0.259 41.813 42.059 0.022 0.000 0.896 81 L HN 0.386 nan 8.230 nan 0.000 0.432 82 K N 0.057 120.447 120.400 -0.017 0.000 2.000 82 K HA -0.228 4.106 4.320 0.023 0.000 0.218 82 K C 1.979 178.570 176.600 -0.014 0.000 1.053 82 K CA 1.909 58.159 56.287 -0.061 0.000 0.946 82 K CB -0.660 31.722 32.500 -0.196 0.000 0.723 82 K HN 0.434 nan 8.250 nan 0.000 0.446 83 G N -0.444 108.329 108.800 -0.046 0.000 2.443 83 G HA2 -0.213 3.761 3.960 0.023 0.000 0.219 83 G HA3 -0.213 3.761 3.960 0.023 0.000 0.219 83 G C 1.428 176.260 174.900 -0.115 0.000 1.131 83 G CA 1.163 46.230 45.100 -0.056 0.000 0.775 83 G HN 0.314 nan 8.290 nan 0.000 0.547 84 T N -0.298 114.149 114.554 -0.178 0.000 2.995 84 T HA 0.074 4.437 4.350 0.023 0.000 0.269 84 T C 1.407 175.809 174.700 -0.497 0.000 1.091 84 T CA 0.487 62.345 62.100 -0.404 0.000 1.128 84 T CB -0.228 68.318 68.868 -0.537 0.000 0.891 84 T HN 0.290 nan 8.240 nan 0.000 0.492 85 F N 0.061 119.949 119.950 -0.104 0.000 2.678 85 F HA 0.481 5.023 4.527 0.024 0.000 0.305 85 F C 1.981 177.758 175.800 -0.039 0.000 1.090 85 F CA -0.210 57.738 58.000 -0.087 0.000 1.272 85 F CB -0.027 38.898 39.000 -0.125 0.000 1.060 85 F HN 0.091 nan 8.300 nan 0.000 0.576 86 A N 0.621 123.495 122.820 0.091 0.000 1.851 86 A HA -0.263 4.071 4.320 0.023 0.000 0.216 86 A C 2.437 180.072 177.584 0.085 0.000 1.195 86 A CA 2.702 54.799 52.037 0.101 0.000 0.622 86 A CB -1.391 17.653 19.000 0.073 0.000 0.831 86 A HN 0.396 nan 8.150 nan 0.000 0.444 87 T N -1.261 113.317 114.554 0.041 0.000 2.720 87 T HA -0.136 4.228 4.350 0.023 0.000 0.268 87 T C 1.791 176.541 174.700 0.082 0.000 1.037 87 T CA 1.686 63.809 62.100 0.038 0.000 1.144 87 T CB -0.660 68.212 68.868 0.007 0.000 0.864 87 T HN 0.291 nan 8.240 nan 0.000 0.444 88 L N 0.959 122.255 121.223 0.122 0.000 2.201 88 L HA 0.004 4.358 4.340 0.023 0.000 0.212 88 L C 3.198 180.227 176.870 0.264 0.000 1.105 88 L CA 1.075 56.048 54.840 0.221 0.000 0.775 88 L CB -0.630 41.590 42.059 0.268 0.000 0.913 88 L HN 0.372 nan 8.230 nan 0.000 0.440 89 S N -0.040 115.767 115.700 0.179 0.000 2.355 89 S HA -0.178 4.305 4.470 0.023 0.000 0.222 89 S C 1.848 176.512 174.600 0.107 0.000 1.031 89 S CA 1.374 59.689 58.200 0.191 0.000 0.993 89 S CB -0.070 63.255 63.200 0.209 0.000 0.859 89 S HN 0.484 nan 8.310 nan 0.000 0.453 90 E N 0.640 120.883 120.200 0.071 0.000 2.077 90 E HA -0.174 4.190 4.350 0.023 0.000 0.193 90 E C 2.172 178.758 176.600 -0.023 0.000 0.989 90 E CA 1.205 57.608 56.400 0.005 0.000 0.800 90 E CB -0.446 29.266 29.700 0.022 0.000 0.746 90 E HN 0.460 nan 8.360 nan 0.000 0.452 91 L N 0.977 122.219 121.223 0.031 0.000 2.056 91 L HA -0.139 4.215 4.340 0.023 0.000 0.207 91 L C 2.085 178.922 176.870 -0.054 0.000 1.078 91 L CA 1.822 56.654 54.840 -0.013 0.000 0.749 91 L CB -0.310 41.752 42.059 0.005 0.000 0.901 91 L HN 0.029 nan 8.230 nan 0.000 0.433 92 H N -2.241 116.833 119.070 0.006 0.000 2.457 92 H HA -0.135 4.435 4.556 0.023 0.000 0.294 92 H C 2.247 177.546 175.328 -0.049 0.000 1.064 92 H CA 1.396 57.499 56.048 0.091 0.000 1.330 92 H CB -0.597 29.392 29.762 0.379 0.000 1.395 92 H HN 0.514 nan 8.280 nan 0.000 0.541 93 C N 0.304 119.426 119.300 -0.296 0.000 2.739 93 C HA -0.083 4.391 4.460 0.023 0.000 0.285 93 C C 2.329 177.155 174.990 -0.273 0.000 1.301 93 C CA 0.889 59.560 59.018 -0.578 0.000 1.700 93 C CB -0.438 26.643 27.740 -1.097 0.000 2.147 93 C HN 0.509 nan 8.230 nan 0.000 0.510 94 D N 0.171 120.444 120.400 -0.211 0.000 2.097 94 D HA -0.127 4.527 4.640 0.023 0.000 0.195 94 D C 2.190 178.353 176.300 -0.227 0.000 0.989 94 D CA 1.409 55.337 54.000 -0.120 0.000 0.827 94 D CB -0.400 40.382 40.800 -0.031 0.000 0.966 94 D HN 0.621 nan 8.370 nan 0.000 0.456 95 K N -0.181 120.059 120.400 -0.266 0.000 2.244 95 K HA 0.127 4.461 4.320 0.023 0.000 0.200 95 K C 1.916 178.195 176.600 -0.535 0.000 1.052 95 K CA 0.095 56.192 56.287 -0.316 0.000 0.980 95 K CB 0.346 32.747 32.500 -0.165 0.000 0.838 95 K HN 0.071 nan 8.250 nan 0.000 0.481 96 L N 0.098 121.051 121.223 -0.450 0.000 2.477 96 L HA 0.091 4.444 4.340 0.023 0.000 0.220 96 L C -0.235 176.497 176.870 -0.230 0.000 1.106 96 L CA 0.003 54.641 54.840 -0.337 0.000 0.851 96 L CB -0.237 41.663 42.059 -0.265 0.000 0.994 96 L HN 0.287 nan 8.230 nan 0.000 0.462 97 H N -0.610 118.485 119.070 0.042 0.000 2.748 97 H HA -0.097 4.473 4.556 0.023 0.000 0.322 97 H C -0.501 174.935 175.328 0.180 0.000 1.208 97 H CA 0.123 56.233 56.048 0.103 0.000 1.151 97 H CB -2.145 27.675 29.762 0.096 0.000 1.505 97 H HN 0.072 nan 8.280 nan 0.000 0.429 98 V N 1.470 121.502 119.914 0.196 0.000 2.347 98 V HA 0.073 4.207 4.120 0.023 0.000 0.280 98 V C 0.880 176.987 176.094 0.021 0.000 1.021 98 V CA -0.758 61.523 62.300 -0.031 0.000 0.847 98 V CB 1.968 33.646 31.823 -0.242 0.000 0.990 98 V HN 0.327 nan 8.190 nan 0.000 0.444 99 D N 7.692 128.115 120.400 0.038 0.000 2.493 99 D HA 0.054 4.708 4.640 0.023 0.000 0.240 99 D C -1.438 174.580 176.300 -0.470 0.000 1.142 99 D CA -1.466 52.461 54.000 -0.122 0.000 0.872 99 D CB 1.850 42.647 40.800 -0.006 0.000 1.173 99 D HN 0.229 nan 8.370 nan 0.000 0.467 100 P HA -0.144 nan 4.420 nan 0.000 0.221 100 P C 0.981 178.004 177.300 -0.462 0.000 1.145 100 P CA 0.754 63.421 63.100 -0.722 0.000 0.795 100 P CB 0.276 31.706 31.700 -0.451 0.000 0.775 101 E N 0.793 120.827 120.200 -0.277 0.000 2.160 101 E HA -0.217 4.147 4.350 0.023 0.000 0.195 101 E C 1.537 178.033 176.600 -0.174 0.000 0.991 101 E CA 1.581 57.889 56.400 -0.153 0.000 0.810 101 E CB -1.332 28.322 29.700 -0.077 0.000 0.742 101 E HN 0.271 nan 8.360 nan 0.000 0.466 102 N N -1.067 117.468 118.700 -0.275 0.000 2.205 102 N HA -0.153 4.600 4.740 0.023 0.000 0.186 102 N C 1.224 176.641 175.510 -0.155 0.000 1.015 102 N CA 1.365 54.283 53.050 -0.220 0.000 0.862 102 N CB -0.232 38.090 38.487 -0.275 0.000 0.986 102 N HN 0.168 nan 8.380 nan 0.000 0.429 103 F N 0.632 120.543 119.950 -0.066 0.000 2.186 103 F HA 0.043 4.583 4.527 0.022 0.000 0.299 103 F C 2.425 178.187 175.800 -0.063 0.000 1.090 103 F CA 0.646 58.599 58.000 -0.079 0.000 1.307 103 F CB -0.599 38.328 39.000 -0.123 0.000 1.019 103 F HN -0.014 nan 8.300 nan 0.000 0.489 104 R N 0.700 121.249 120.500 0.081 0.000 2.090 104 R HA -0.052 4.302 4.340 0.023 0.000 0.228 104 R C 2.093 178.387 176.300 -0.010 0.000 1.110 104 R CA 0.867 56.988 56.100 0.035 0.000 0.973 104 R CB -0.318 29.989 30.300 0.011 0.000 0.869 104 R HN 0.310 nan 8.270 nan 0.000 0.440 105 L N 0.692 121.868 121.223 -0.080 0.000 2.056 105 L HA -0.194 4.160 4.340 0.023 0.000 0.207 105 L C 2.462 179.293 176.870 -0.066 0.000 1.078 105 L CA 0.615 55.345 54.840 -0.184 0.000 0.749 105 L CB -0.499 41.319 42.059 -0.400 0.000 0.901 105 L HN 0.236 nan 8.230 nan 0.000 0.433 106 L N 0.489 121.705 121.223 -0.012 0.000 1.989 106 L HA -0.101 4.253 4.340 0.023 0.000 0.211 106 L C 2.419 179.294 176.870 0.009 0.000 1.071 106 L CA 2.229 57.084 54.840 0.024 0.000 0.749 106 L CB -1.267 40.831 42.059 0.065 0.000 0.890 106 L HN 0.161 nan 8.230 nan 0.000 0.431 107 G N -0.429 108.389 108.800 0.031 0.000 2.529 107 G HA2 -0.362 3.611 3.960 0.023 0.000 0.219 107 G HA3 -0.362 3.611 3.960 0.023 0.000 0.219 107 G C 1.452 176.387 174.900 0.057 0.000 1.177 107 G CA 1.167 46.296 45.100 0.049 0.000 0.773 107 G HN 0.567 nan 8.290 nan 0.000 0.573 108 N N 0.176 118.910 118.700 0.057 0.000 2.300 108 N HA -0.057 4.696 4.740 0.023 0.000 0.179 108 N C 2.270 177.824 175.510 0.074 0.000 1.016 108 N CA 1.028 54.124 53.050 0.076 0.000 0.876 108 N CB -0.002 38.532 38.487 0.079 0.000 0.979 108 N HN 0.223 nan 8.380 nan 0.000 0.432 109 V N 1.965 121.920 119.914 0.069 0.000 2.515 109 V HA -0.160 3.974 4.120 0.023 0.000 0.250 109 V C 2.401 178.495 176.094 0.001 0.000 1.058 109 V CA 0.879 63.217 62.300 0.064 0.000 1.064 109 V CB -0.449 31.425 31.823 0.085 0.000 0.675 109 V HN 0.194 nan 8.190 nan 0.000 0.461 110 L N -0.032 121.177 121.223 -0.024 0.000 2.083 110 L HA -0.121 4.233 4.340 0.023 0.000 0.209 110 L C 2.317 179.138 176.870 -0.082 0.000 1.083 110 L CA 1.771 56.566 54.840 -0.075 0.000 0.752 110 L CB -0.316 41.657 42.059 -0.143 0.000 0.899 110 L HN 0.126 nan 8.230 nan 0.000 0.433 111 V N -1.068 118.838 119.914 -0.014 0.000 2.407 111 V HA -0.339 3.795 4.120 0.023 0.000 0.248 111 V C 2.582 178.606 176.094 -0.116 0.000 1.055 111 V CA 1.861 64.157 62.300 -0.005 0.000 1.049 111 V CB -0.883 31.055 31.823 0.191 0.000 0.662 111 V HN 0.662 nan 8.190 nan 0.000 0.455 112 C N -0.662 118.615 119.300 -0.038 0.000 2.440 112 C HA -0.082 4.392 4.460 0.023 0.000 0.278 112 C C 2.740 177.677 174.990 -0.088 0.000 1.295 112 C CA 0.758 59.750 59.018 -0.044 0.000 1.738 112 C CB -0.784 26.947 27.740 -0.016 0.000 1.987 112 C HN 0.449 nan 8.230 nan 0.000 0.492 113 V N 1.070 120.926 119.914 -0.095 0.000 2.358 113 V HA -0.191 3.943 4.120 0.023 0.000 0.246 113 V C 2.319 178.337 176.094 -0.126 0.000 1.047 113 V CA 1.737 63.994 62.300 -0.073 0.000 1.035 113 V CB -0.660 31.114 31.823 -0.081 0.000 0.658 113 V HN 0.534 nan 8.190 nan 0.000 0.452 114 L N 0.402 121.463 121.223 -0.269 0.000 2.042 114 L HA -0.200 4.153 4.340 0.023 0.000 0.210 114 L C 2.763 179.343 176.870 -0.483 0.000 1.076 114 L CA 1.770 56.382 54.840 -0.380 0.000 0.749 114 L CB -0.913 40.758 42.059 -0.645 0.000 0.893 114 L HN 0.351 nan 8.230 nan 0.000 0.432 115 A N -1.099 121.310 122.820 -0.685 0.000 1.877 115 A HA -0.283 4.051 4.320 0.023 0.000 0.216 115 A C 2.261 179.856 177.584 0.018 0.000 1.186 115 A CA 1.835 53.718 52.037 -0.258 0.000 0.620 115 A CB -1.003 17.981 19.000 -0.027 0.000 0.822 115 A HN 0.534 nan 8.150 nan 0.000 0.443 116 H N -2.092 116.917 119.070 -0.101 0.000 2.293 116 H HA -0.235 4.334 4.556 0.023 0.000 0.300 116 H C 2.221 177.491 175.328 -0.096 0.000 1.082 116 H CA 2.070 58.076 56.048 -0.071 0.000 1.308 116 H CB -0.142 29.576 29.762 -0.073 0.000 1.375 116 H HN 0.734 nan 8.280 nan 0.000 0.495 117 H N -0.592 118.331 119.070 -0.244 0.000 2.353 117 H HA -0.129 4.440 4.556 0.022 0.000 0.300 117 H C 1.616 176.600 175.328 -0.573 0.000 1.090 117 H CA 2.228 57.968 56.048 -0.515 0.000 1.327 117 H CB -0.188 29.189 29.762 -0.641 0.000 1.383 117 H HN 0.274 nan 8.280 nan 0.000 0.508 118 F N -0.437 119.476 119.950 -0.061 0.000 2.714 118 F HA 0.217 4.756 4.527 0.020 0.000 0.294 118 F C 1.971 177.765 175.800 -0.011 0.000 1.120 118 F CA 0.341 58.315 58.000 -0.043 0.000 1.398 118 F CB 0.175 39.212 39.000 0.062 0.000 1.120 118 F HN 0.479 nan 8.300 nan 0.000 0.589 119 G N 1.882 110.766 108.800 0.139 0.000 2.566 119 G HA2 -0.439 3.535 3.960 0.023 0.000 0.280 119 G HA3 -0.439 3.535 3.960 0.023 0.000 0.280 119 G C 1.126 176.135 174.900 0.181 0.000 1.225 119 G CA 0.488 45.663 45.100 0.125 0.000 0.966 119 G HN 0.453 nan 8.290 nan 0.000 0.560 120 K N 0.886 121.363 120.400 0.128 0.000 2.360 120 K HA -0.030 4.304 4.320 0.023 0.000 0.201 120 K C 2.011 178.687 176.600 0.127 0.000 1.046 120 K CA 2.134 58.490 56.287 0.115 0.000 0.940 120 K CB -0.069 32.475 32.500 0.073 0.000 0.748 120 K HN 0.650 nan 8.250 nan 0.000 0.465 121 E N 0.484 120.778 120.200 0.156 0.000 2.274 121 E HA -0.126 4.237 4.350 0.023 0.000 0.194 121 E C -0.203 176.498 176.600 0.168 0.000 0.996 121 E CA 0.082 56.559 56.400 0.129 0.000 0.840 121 E CB 0.039 29.811 29.700 0.120 0.000 0.772 121 E HN 0.384 nan 8.360 nan 0.000 0.491 122 F N 3.142 123.138 119.950 0.077 0.000 2.640 122 F HA 0.110 4.647 4.527 0.017 0.000 0.354 122 F C 0.171 176.013 175.800 0.070 0.000 1.213 122 F CA -0.282 57.761 58.000 0.071 0.000 1.314 122 F CB -0.535 38.533 39.000 0.112 0.000 1.679 122 F HN -0.155 nan 8.300 nan 0.000 0.622 123 T N 1.422 115.927 114.554 -0.083 0.000 2.748 123 T HA 0.146 4.509 4.350 0.023 0.000 0.304 123 T C -1.476 173.115 174.700 -0.182 0.000 1.041 123 T CA -1.276 60.771 62.100 -0.088 0.000 1.033 123 T CB 0.843 69.681 68.868 -0.051 0.000 0.995 123 T HN 0.166 nan 8.240 nan 0.000 0.536 124 P HA -0.054 nan 4.420 nan 0.000 0.216 124 P C -1.476 175.762 177.300 -0.103 0.000 1.157 124 P CA 1.454 64.504 63.100 -0.084 0.000 0.880 124 P CB -1.214 30.467 31.700 -0.031 0.000 0.791 125 P HA -0.056 nan 4.420 nan 0.000 0.219 125 P C 1.551 178.794 177.300 -0.095 0.000 1.150 125 P CA 0.884 63.942 63.100 -0.071 0.000 0.814 125 P CB -0.368 31.305 31.700 -0.044 0.000 0.787 126 V N 0.056 119.882 119.914 -0.146 0.000 2.453 126 V HA -0.228 3.906 4.120 0.023 0.000 0.247 126 V C 2.712 178.668 176.094 -0.230 0.000 1.048 126 V CA 1.689 63.910 62.300 -0.131 0.000 1.049 126 V CB -1.227 30.518 31.823 -0.130 0.000 0.672 126 V HN 0.175 nan 8.190 nan 0.000 0.457 127 Q N 0.331 119.799 119.800 -0.552 0.000 2.084 127 Q HA -0.236 4.118 4.340 0.023 0.000 0.202 127 Q C 2.266 178.241 176.000 -0.041 0.000 0.978 127 Q CA 2.057 57.562 55.803 -0.496 0.000 0.844 127 Q CB -0.276 28.234 28.738 -0.379 0.000 0.898 127 Q HN 0.612 nan 8.270 nan 0.000 0.426 128 A N 0.926 123.712 122.820 -0.056 0.000 1.892 128 A HA -0.189 4.145 4.320 0.023 0.000 0.218 128 A C 2.300 179.891 177.584 0.012 0.000 1.188 128 A CA 2.009 54.043 52.037 -0.005 0.000 0.631 128 A CB -1.078 17.909 19.000 -0.022 0.000 0.822 128 A HN 0.589 nan 8.150 nan 0.000 0.447 129 A N -2.064 120.750 122.820 -0.009 0.000 1.930 129 A HA -0.029 4.305 4.320 0.023 0.000 0.217 129 A C 2.071 179.616 177.584 -0.066 0.000 1.175 129 A CA 1.438 53.442 52.037 -0.056 0.000 0.627 129 A CB -0.709 18.228 19.000 -0.105 0.000 0.815 129 A HN 0.579 nan 8.150 nan 0.000 0.443 130 Y N 0.167 120.506 120.300 0.064 0.000 2.373 130 Y HA -0.156 4.407 4.550 0.021 0.000 0.293 130 Y C 2.773 178.755 175.900 0.138 0.000 1.129 130 Y CA 1.556 59.748 58.100 0.153 0.000 1.226 130 Y CB 0.040 38.691 38.460 0.317 0.000 1.000 130 Y HN 0.323 nan 8.280 nan 0.000 0.549 131 Q N 0.358 120.290 119.800 0.220 0.000 2.079 131 Q HA -0.188 4.165 4.340 0.023 0.000 0.200 131 Q C 2.037 178.091 176.000 0.091 0.000 0.974 131 Q CA 1.358 57.254 55.803 0.155 0.000 0.840 131 Q CB -0.238 28.570 28.738 0.116 0.000 0.898 131 Q HN 0.469 nan 8.270 nan 0.000 0.430 132 K N -0.021 120.405 120.400 0.043 0.000 2.057 132 K HA -0.107 4.227 4.320 0.023 0.000 0.207 132 K C 2.217 178.809 176.600 -0.013 0.000 1.049 132 K CA 1.204 57.492 56.287 0.002 0.000 0.931 132 K CB -0.147 32.340 32.500 -0.022 0.000 0.714 132 K HN -0.039 nan 8.250 nan 0.000 0.440 133 V N 1.216 121.116 119.914 -0.023 0.000 2.287 133 V HA -0.254 3.880 4.120 0.023 0.000 0.248 133 V C 2.326 178.442 176.094 0.036 0.000 1.053 133 V CA 2.064 64.335 62.300 -0.047 0.000 1.027 133 V CB -0.532 31.236 31.823 -0.092 0.000 0.646 133 V HN 0.285 nan 8.190 nan 0.000 0.447 134 V N -0.883 119.134 119.914 0.172 0.000 2.427 134 V HA -0.095 4.039 4.120 0.023 0.000 0.248 134 V C 2.407 178.553 176.094 0.087 0.000 1.051 134 V CA 1.861 64.284 62.300 0.205 0.000 1.048 134 V CB -1.302 30.661 31.823 0.233 0.000 0.666 134 V HN 0.388 nan 8.190 nan 0.000 0.456 135 A N 1.181 124.035 122.820 0.057 0.000 1.968 135 A HA 0.171 4.505 4.320 0.023 0.000 0.217 135 A C 2.326 179.896 177.584 -0.023 0.000 1.169 135 A CA 1.560 53.609 52.037 0.020 0.000 0.638 135 A CB -1.265 17.750 19.000 0.025 0.000 0.812 135 A HN 0.668 nan 8.150 nan 0.000 0.446 136 G N -0.406 108.366 108.800 -0.046 0.000 2.404 136 G HA2 -0.083 3.891 3.960 0.023 0.000 0.215 136 G HA3 -0.083 3.891 3.960 0.023 0.000 0.215 136 G C 1.490 176.309 174.900 -0.136 0.000 1.174 136 G CA 1.237 46.283 45.100 -0.090 0.000 0.780 136 G HN 0.286 nan 8.290 nan 0.000 0.537 137 V N 1.630 121.434 119.914 -0.183 0.000 2.307 137 V HA -0.096 4.038 4.120 0.023 0.000 0.245 137 V C 3.336 179.232 176.094 -0.329 0.000 1.045 137 V CA 1.945 64.022 62.300 -0.372 0.000 1.024 137 V CB -0.886 30.674 31.823 -0.439 0.000 0.651 137 V HN 0.462 nan 8.190 nan 0.000 0.449 138 A N 0.582 123.317 122.820 -0.143 0.000 1.908 138 A HA -0.246 4.088 4.320 0.023 0.000 0.218 138 A C 2.050 179.612 177.584 -0.036 0.000 1.181 138 A CA 2.188 54.193 52.037 -0.054 0.000 0.627 138 A CB -0.688 18.345 19.000 0.055 0.000 0.818 138 A HN 0.594 nan 8.150 nan 0.000 0.445 139 N N 0.367 119.042 118.700 -0.042 0.000 2.188 139 N HA -0.054 4.700 4.740 0.023 0.000 0.184 139 N C 1.787 177.294 175.510 -0.005 0.000 1.018 139 N CA 1.539 54.584 53.050 -0.009 0.000 0.858 139 N CB -0.570 37.903 38.487 -0.023 0.000 0.989 139 N HN 0.473 nan 8.380 nan 0.000 0.426 140 A N 0.537 123.309 122.820 -0.081 0.000 1.968 140 A HA 0.040 4.374 4.320 0.023 0.000 0.217 140 A C 2.237 179.821 177.584 -0.001 0.000 1.169 140 A CA 0.706 52.716 52.037 -0.045 0.000 0.638 140 A CB -0.509 18.459 19.000 -0.053 0.000 0.812 140 A HN 0.198 nan 8.150 nan 0.000 0.446 141 L N -1.023 120.093 121.223 -0.178 0.000 2.240 141 L HA -0.042 4.312 4.340 0.023 0.000 0.211 141 L C 2.771 179.711 176.870 0.117 0.000 1.106 141 L CA 0.821 55.516 54.840 -0.242 0.000 0.793 141 L CB -0.216 41.247 42.059 -0.994 0.000 0.927 141 L HN 0.389 nan 8.230 nan 0.000 0.446 142 A N -1.737 121.168 122.820 0.142 0.000 2.169 142 A HA -0.159 4.174 4.320 0.023 0.000 0.212 142 A C 2.112 179.863 177.584 0.278 0.000 1.153 142 A CA 0.491 52.600 52.037 0.120 0.000 0.756 142 A CB -0.748 18.265 19.000 0.022 0.000 0.813 142 A HN 0.422 nan 8.150 nan 0.000 0.471 143 H N 0.662 119.831 119.070 0.165 0.000 2.319 143 H HA -0.110 4.460 4.556 0.023 0.000 0.297 143 H C 0.720 176.163 175.328 0.191 0.000 1.097 143 H CA 1.718 57.853 56.048 0.145 0.000 1.285 143 H CB 0.236 30.049 29.762 0.085 0.000 1.368 143 H HN 0.231 nan 8.280 nan 0.000 0.495 144 K N 0.565 121.080 120.400 0.193 0.000 2.458 144 K HA 0.002 4.336 4.320 0.023 0.000 0.194 144 K C -0.230 176.477 176.600 0.178 0.000 1.024 144 K CA -0.102 56.257 56.287 0.120 0.000 1.108 144 K CB -0.652 31.918 32.500 0.117 0.000 0.846 144 K HN 0.329 nan 8.250 nan 0.000 0.518 145 Y N 1.542 121.897 120.300 0.092 0.000 2.480 145 Y HA -0.034 4.531 4.550 0.024 0.000 0.338 145 Y C 1.216 177.170 175.900 0.090 0.000 1.220 145 Y CA 0.303 58.445 58.100 0.070 0.000 1.430 145 Y CB 0.442 38.929 38.460 0.045 0.000 1.311 145 Y HN 0.318 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.130 119.070 0.100 0.000 2.539 146 H HA 0.000 4.570 4.556 0.023 0.000 0.296 146 H CA 0.000 56.082 56.048 0.057 0.000 1.023 146 H CB 0.000 29.769 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496