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 1m6c_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTNLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.856 174.900 -0.073 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 L N 1.474 122.635 121.223 -0.104 0.000 2.319 2 L HA 0.710 5.049 4.340 -0.001 0.000 0.267 2 L C 1.029 177.802 176.870 -0.160 0.000 1.011 2 L CA -0.417 54.214 54.840 -0.349 0.000 0.818 2 L CB 2.019 43.395 42.059 -1.137 0.000 1.316 2 L HN 0.756 nan 8.230 nan 0.000 0.432 3 S N -0.716 114.889 115.700 -0.158 0.000 2.634 3 S HA 0.199 4.668 4.470 -0.001 0.000 0.261 3 S C 0.485 175.130 174.600 0.074 0.000 1.271 3 S CA -0.460 57.730 58.200 -0.017 0.000 0.985 3 S CB 0.621 63.804 63.200 -0.028 0.000 0.968 3 S HN 0.596 nan 8.310 nan 0.000 0.568 4 D N 1.209 121.687 120.400 0.131 0.000 2.117 4 D HA 0.023 4.663 4.640 -0.001 0.000 0.197 4 D C 2.144 178.531 176.300 0.144 0.000 0.987 4 D CA 1.726 55.837 54.000 0.186 0.000 0.829 4 D CB -1.115 39.755 40.800 0.117 0.000 0.961 4 D HN 0.743 nan 8.370 nan 0.000 0.460 5 G N 0.758 109.599 108.800 0.068 0.000 2.446 5 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.217 5 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.217 5 G C 1.518 176.433 174.900 0.024 0.000 1.168 5 G CA 0.694 45.820 45.100 0.044 0.000 0.771 5 G HN 0.298 nan 8.290 nan 0.000 0.551 6 E N -0.416 119.756 120.200 -0.046 0.000 2.110 6 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 6 E C 2.202 178.731 176.600 -0.117 0.000 0.988 6 E CA 0.813 57.129 56.400 -0.139 0.000 0.804 6 E CB -0.223 29.309 29.700 -0.280 0.000 0.745 6 E HN 0.728 nan 8.360 nan 0.000 0.458 7 W N 1.011 122.317 121.300 0.010 0.000 2.363 7 W HA -0.204 4.455 4.660 -0.001 0.000 0.296 7 W C 2.632 179.162 176.519 0.019 0.000 1.212 7 W CA 0.635 57.985 57.345 0.008 0.000 1.260 7 W CB -0.000 29.458 29.460 -0.002 0.000 1.131 7 W HN 0.127 nan 8.180 nan 0.000 0.530 8 Q N 0.609 120.556 119.800 0.245 0.000 2.119 8 Q HA -0.152 4.187 4.340 -0.001 0.000 0.201 8 Q C 1.951 178.033 176.000 0.135 0.000 0.972 8 Q CA 1.631 57.532 55.803 0.165 0.000 0.847 8 Q CB -0.629 28.176 28.738 0.113 0.000 0.903 8 Q HN 0.344 nan 8.270 nan 0.000 0.433 9 L N -1.015 120.271 121.223 0.106 0.000 2.093 9 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 9 L C 2.186 179.142 176.870 0.144 0.000 1.085 9 L CA 0.742 55.641 54.840 0.098 0.000 0.755 9 L CB -0.373 41.719 42.059 0.054 0.000 0.904 9 L HN 0.120 nan 8.230 nan 0.000 0.435 10 V N 0.043 120.049 119.914 0.153 0.000 2.270 10 V HA -0.273 3.847 4.120 -0.001 0.000 0.245 10 V C 2.318 178.558 176.094 0.244 0.000 1.043 10 V CA 1.584 64.005 62.300 0.202 0.000 1.014 10 V CB -0.323 31.622 31.823 0.204 0.000 0.645 10 V HN 0.342 nan 8.190 nan 0.000 0.447 11 L N 0.428 121.793 121.223 0.237 0.000 2.201 11 L HA -0.163 4.177 4.340 -0.001 0.000 0.212 11 L C 2.379 179.355 176.870 0.177 0.000 1.105 11 L CA 1.740 56.704 54.840 0.207 0.000 0.775 11 L CB -0.757 41.393 42.059 0.153 0.000 0.913 11 L HN 0.478 nan 8.230 nan 0.000 0.440 12 N N 0.218 119.003 118.700 0.140 0.000 2.058 12 N HA -0.168 4.571 4.740 -0.001 0.000 0.191 12 N C 1.737 177.291 175.510 0.073 0.000 1.037 12 N CA 1.481 54.588 53.050 0.094 0.000 0.848 12 N CB -0.179 38.356 38.487 0.081 0.000 1.021 12 N HN -0.016 nan 8.380 nan 0.000 0.422 13 V N -0.158 119.822 119.914 0.111 0.000 2.407 13 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 13 V C 1.968 178.046 176.094 -0.027 0.000 1.055 13 V CA 1.475 63.802 62.300 0.045 0.000 1.049 13 V CB -0.739 31.179 31.823 0.158 0.000 0.662 13 V HN 0.520 nan 8.190 nan 0.000 0.455 14 W N 0.893 122.139 121.300 -0.090 0.000 2.392 14 W HA -0.112 4.547 4.660 -0.001 0.000 0.279 14 W C 2.138 178.562 176.519 -0.157 0.000 1.225 14 W CA 1.224 58.492 57.345 -0.128 0.000 1.233 14 W CB -0.281 29.141 29.460 -0.063 0.000 1.122 14 W HN 0.403 nan 8.180 nan 0.000 0.561 15 G N 0.789 109.577 108.800 -0.019 0.000 2.462 15 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.220 15 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.220 15 G C 1.584 176.337 174.900 -0.245 0.000 1.121 15 G CA 0.633 45.675 45.100 -0.097 0.000 0.758 15 G HN 0.062 nan 8.290 nan 0.000 0.559 16 K N 0.395 120.572 120.400 -0.372 0.000 2.057 16 K HA 0.012 4.331 4.320 -0.001 0.000 0.206 16 K C 2.617 178.822 176.600 -0.658 0.000 1.050 16 K CA 0.681 56.655 56.287 -0.522 0.000 0.935 16 K CB -0.903 31.028 32.500 -0.948 0.000 0.715 16 K HN 0.291 nan 8.250 nan 0.000 0.439 17 V N 1.929 121.237 119.914 -1.010 0.000 2.295 17 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 17 V C 2.113 177.735 176.094 -0.786 0.000 1.049 17 V CA 1.732 63.171 62.300 -1.435 0.000 1.024 17 V CB -0.477 30.186 31.823 -1.934 0.000 0.648 17 V HN 0.376 nan 8.190 nan 0.000 0.447 18 E N 0.278 120.145 120.200 -0.555 0.000 2.265 18 E HA -0.148 4.201 4.350 -0.001 0.000 0.196 18 E C 2.125 178.628 176.600 -0.161 0.000 0.996 18 E CA 1.093 57.342 56.400 -0.251 0.000 0.832 18 E CB -0.260 29.376 29.700 -0.108 0.000 0.756 18 E HN 0.615 nan 8.360 nan 0.000 0.491 19 A N 1.134 123.849 122.820 -0.175 0.000 2.206 19 A HA -0.090 4.230 4.320 -0.001 0.000 0.211 19 A C 0.799 178.358 177.584 -0.043 0.000 1.158 19 A CA 0.891 52.876 52.037 -0.087 0.000 0.761 19 A CB 0.319 19.279 19.000 -0.067 0.000 0.801 19 A HN 0.127 nan 8.150 nan 0.000 0.473 20 D N -1.565 118.804 120.400 -0.053 0.000 3.449 20 D HA 0.173 4.813 4.640 -0.001 0.000 0.262 20 D C 0.629 176.968 176.300 0.064 0.000 1.343 20 D CA -0.132 53.899 54.000 0.052 0.000 0.787 20 D CB -0.252 40.631 40.800 0.139 0.000 1.412 20 D HN -0.133 nan 8.370 nan 0.000 0.652 21 V N 1.078 120.971 119.914 -0.034 0.000 2.287 21 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 21 V C 2.669 178.779 176.094 0.027 0.000 1.053 21 V CA 2.365 64.634 62.300 -0.051 0.000 1.027 21 V CB -0.791 31.012 31.823 -0.035 0.000 0.646 21 V HN 0.532 nan 8.190 nan 0.000 0.447 22 A N 0.433 123.273 122.820 0.033 0.000 1.933 22 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 22 A C 2.406 180.005 177.584 0.025 0.000 1.175 22 A CA 1.881 53.939 52.037 0.034 0.000 0.628 22 A CB -1.168 17.848 19.000 0.027 0.000 0.814 22 A HN 0.540 nan 8.150 nan 0.000 0.444 23 G N -1.285 107.532 108.800 0.028 0.000 2.402 23 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.216 23 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.216 23 G C 1.379 176.242 174.900 -0.062 0.000 1.162 23 G CA 1.245 46.327 45.100 -0.030 0.000 0.777 23 G HN 0.671 nan 8.290 nan 0.000 0.539 24 H N 0.196 119.212 119.070 -0.089 0.000 2.353 24 H HA 0.036 4.591 4.556 -0.001 0.000 0.300 24 H C 2.818 178.093 175.328 -0.088 0.000 1.090 24 H CA 1.360 57.341 56.048 -0.111 0.000 1.327 24 H CB -0.338 29.315 29.762 -0.181 0.000 1.383 24 H HN 0.347 nan 8.280 nan 0.000 0.508 25 G N -0.034 108.805 108.800 0.065 0.000 2.418 25 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.217 25 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.217 25 G C 1.578 176.470 174.900 -0.014 0.000 1.158 25 G CA 0.826 45.948 45.100 0.037 0.000 0.771 25 G HN 0.439 nan 8.290 nan 0.000 0.545 26 Q N 0.164 119.946 119.800 -0.029 0.000 2.061 26 Q HA -0.149 4.190 4.340 -0.001 0.000 0.204 26 Q C 2.401 178.335 176.000 -0.110 0.000 0.984 26 Q CA 1.688 57.447 55.803 -0.074 0.000 0.846 26 Q CB -0.202 28.495 28.738 -0.069 0.000 0.902 26 Q HN 0.629 nan 8.270 nan 0.000 0.421 27 E N -0.436 119.701 120.200 -0.105 0.000 2.110 27 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 27 E C 2.101 178.631 176.600 -0.117 0.000 0.988 27 E CA 1.303 57.631 56.400 -0.120 0.000 0.804 27 E CB 0.080 29.693 29.700 -0.145 0.000 0.745 27 E HN 0.232 nan 8.360 nan 0.000 0.458 28 V N 1.548 121.406 119.914 -0.094 0.000 2.358 28 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 28 V C 2.301 178.287 176.094 -0.180 0.000 1.047 28 V CA 1.385 63.636 62.300 -0.083 0.000 1.035 28 V CB -0.346 31.465 31.823 -0.020 0.000 0.658 28 V HN 0.269 nan 8.190 nan 0.000 0.452 29 L N -0.874 120.191 121.223 -0.263 0.000 2.093 29 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 29 L C 2.342 178.794 176.870 -0.696 0.000 1.085 29 L CA 1.523 56.001 54.840 -0.604 0.000 0.755 29 L CB -0.413 41.334 42.059 -0.520 0.000 0.904 29 L HN 0.282 nan 8.230 nan 0.000 0.435 30 I N -0.835 119.538 120.570 -0.328 0.000 2.226 30 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 30 I C 2.787 178.823 176.117 -0.136 0.000 1.100 30 I CA 0.753 61.950 61.300 -0.172 0.000 1.374 30 I CB -0.264 37.668 38.000 -0.113 0.000 1.057 30 I HN 0.218 nan 8.210 nan 0.000 0.413 31 R N 0.738 121.156 120.500 -0.137 0.000 2.091 31 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 31 R C 2.120 178.385 176.300 -0.059 0.000 1.136 31 R CA 1.481 57.532 56.100 -0.082 0.000 0.959 31 R CB -1.203 29.060 30.300 -0.063 0.000 0.856 31 R HN 0.259 nan 8.270 nan 0.000 0.437 32 L N 0.002 121.157 121.223 -0.113 0.000 1.970 32 L HA -0.141 4.199 4.340 -0.001 0.000 0.212 32 L C 2.007 178.915 176.870 0.062 0.000 1.071 32 L CA 1.874 56.687 54.840 -0.044 0.000 0.751 32 L CB -0.811 41.119 42.059 -0.215 0.000 0.889 32 L HN 0.031 nan 8.230 nan 0.000 0.432 33 F N 0.050 120.005 119.950 0.008 0.000 2.216 33 F HA -0.123 4.403 4.527 -0.001 0.000 0.300 33 F C 2.364 178.129 175.800 -0.058 0.000 1.085 33 F CA 0.929 58.916 58.000 -0.021 0.000 1.326 33 F CB -1.078 37.887 39.000 -0.058 0.000 1.027 33 F HN 0.123 nan 8.300 nan 0.000 0.497 34 K N -0.170 120.283 120.400 0.089 0.000 2.137 34 K HA 0.092 4.411 4.320 -0.001 0.000 0.202 34 K C 2.407 178.949 176.600 -0.096 0.000 1.052 34 K CA 1.083 57.365 56.287 -0.008 0.000 0.961 34 K CB -1.096 31.385 32.500 -0.032 0.000 0.741 34 K HN 0.326 nan 8.250 nan 0.000 0.452 35 G N 0.683 109.392 108.800 -0.151 0.000 2.464 35 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.217 35 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.217 35 G C 0.490 174.933 174.900 -0.762 0.000 1.138 35 G CA 0.343 45.199 45.100 -0.407 0.000 0.793 35 G HN 0.301 nan 8.290 nan 0.000 0.539 36 H N -0.316 118.642 119.070 -0.186 0.000 2.607 36 H HA 0.203 4.758 4.556 -0.001 0.000 0.248 36 H C -2.063 173.217 175.328 -0.081 0.000 1.355 36 H CA -1.335 54.557 56.048 -0.259 0.000 1.524 36 H CB 2.009 31.425 29.762 -0.578 0.000 1.563 36 H HN 0.083 nan 8.280 nan 0.000 0.509 37 P HA -0.213 nan 4.420 nan 0.000 0.218 37 P C 1.823 179.158 177.300 0.059 0.000 1.148 37 P CA 1.229 64.351 63.100 0.037 0.000 0.822 37 P CB 0.421 32.121 31.700 -0.001 0.000 0.784 38 E N -0.064 120.182 120.200 0.076 0.000 2.204 38 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 38 E C 1.479 178.141 176.600 0.105 0.000 0.990 38 E CA 2.091 58.559 56.400 0.114 0.000 0.821 38 E CB -1.685 28.132 29.700 0.194 0.000 0.750 38 E HN 0.320 nan 8.360 nan 0.000 0.477 39 T N -0.492 114.072 114.554 0.017 0.000 2.962 39 T HA -0.094 4.256 4.350 -0.001 0.000 0.270 39 T C 1.984 176.874 174.700 0.316 0.000 1.088 39 T CA 0.844 62.982 62.100 0.064 0.000 1.127 39 T CB -0.382 68.537 68.868 0.086 0.000 0.883 39 T HN 0.112 nan 8.240 nan 0.000 0.493 40 L N 1.794 123.089 121.223 0.120 0.000 2.079 40 L HA -0.057 4.282 4.340 -0.001 0.000 0.210 40 L C 2.437 179.321 176.870 0.022 0.000 1.081 40 L CA 1.789 56.492 54.840 -0.228 0.000 0.752 40 L CB -0.627 41.199 42.059 -0.388 0.000 0.896 40 L HN 0.363 nan 8.230 nan 0.000 0.433 41 E N -0.865 119.383 120.200 0.081 0.000 2.265 41 E HA -0.207 4.143 4.350 -0.001 0.000 0.196 41 E C 1.636 178.295 176.600 0.097 0.000 0.996 41 E CA 0.717 57.171 56.400 0.089 0.000 0.832 41 E CB -0.141 29.622 29.700 0.104 0.000 0.756 41 E HN 0.419 nan 8.360 nan 0.000 0.491 42 K N 0.316 120.800 120.400 0.139 0.000 2.439 42 K HA -0.003 4.317 4.320 -0.001 0.000 0.197 42 K C 0.018 176.483 176.600 -0.225 0.000 1.041 42 K CA 0.494 56.770 56.287 -0.018 0.000 0.970 42 K CB 0.056 32.542 32.500 -0.022 0.000 0.773 42 K HN 0.106 nan 8.250 nan 0.000 0.479 43 F N 1.761 121.668 119.950 -0.073 0.000 2.291 43 F HA 0.157 4.683 4.527 -0.000 0.000 0.368 43 F C 1.056 176.707 175.800 -0.248 0.000 1.085 43 F CA -0.799 57.048 58.000 -0.256 0.000 1.165 43 F CB 0.966 39.671 39.000 -0.492 0.000 1.429 43 F HN -0.157 nan 8.300 nan 0.000 0.503 44 D N 1.827 122.192 120.400 -0.058 0.000 2.133 44 D HA -0.193 4.446 4.640 -0.001 0.000 0.195 44 D C 1.837 178.132 176.300 -0.008 0.000 0.997 44 D CA 1.533 55.521 54.000 -0.020 0.000 0.840 44 D CB 0.114 40.903 40.800 -0.018 0.000 0.947 44 D HN 0.478 nan 8.370 nan 0.000 0.452 45 K N -0.411 119.940 120.400 -0.083 0.000 2.362 45 K HA -0.121 4.199 4.320 -0.001 0.000 0.202 45 K C 0.856 177.604 176.600 0.246 0.000 1.045 45 K CA 0.647 56.928 56.287 -0.009 0.000 0.936 45 K CB -0.006 32.385 32.500 -0.182 0.000 0.747 45 K HN 0.164 nan 8.250 nan 0.000 0.467 46 F N 0.315 120.292 119.950 0.045 0.000 2.654 46 F HA 0.219 4.746 4.527 -0.001 0.000 0.303 46 F C 1.112 176.838 175.800 -0.124 0.000 1.099 46 F CA -0.628 57.323 58.000 -0.081 0.000 1.270 46 F CB 0.107 38.942 39.000 -0.275 0.000 1.024 46 F HN -0.183 nan 8.300 nan 0.000 0.548 47 K N 0.054 120.551 120.400 0.161 0.000 2.147 47 K HA -0.161 4.159 4.320 -0.001 0.000 0.205 47 K C 1.967 178.600 176.600 0.054 0.000 1.049 47 K CA 1.432 57.764 56.287 0.075 0.000 0.936 47 K CB -0.287 32.252 32.500 0.066 0.000 0.722 47 K HN 0.364 nan 8.250 nan 0.000 0.446 48 H N 0.502 119.587 119.070 0.026 0.000 2.547 48 H HA 0.055 4.611 4.556 -0.001 0.000 0.266 48 H C -0.001 175.319 175.328 -0.013 0.000 0.988 48 H CA 0.040 56.092 56.048 0.007 0.000 1.147 48 H CB -0.416 29.355 29.762 0.016 0.000 1.365 48 H HN 0.035 nan 8.280 nan 0.000 0.589 49 L N 2.580 123.387 121.223 -0.693 0.000 2.385 49 L HA 0.119 4.458 4.340 -0.001 0.000 0.281 49 L C 0.705 177.418 176.870 -0.262 0.000 1.106 49 L CA -0.146 54.365 54.840 -0.548 0.000 0.856 49 L CB 0.704 42.476 42.059 -0.479 0.000 1.186 49 L HN 0.043 nan 8.230 nan 0.000 0.453 50 K N 1.674 121.970 120.400 -0.173 0.000 2.372 50 K HA 0.201 4.520 4.320 -0.001 0.000 0.200 50 K C 0.164 176.716 176.600 -0.080 0.000 1.022 50 K CA 0.052 56.280 56.287 -0.098 0.000 1.125 50 K CB 0.610 33.077 32.500 -0.055 0.000 0.855 50 K HN 0.668 nan 8.250 nan 0.000 0.524 51 S N -1.244 114.401 115.700 -0.092 0.000 2.588 51 S HA 0.200 4.670 4.470 -0.001 0.000 0.269 51 S C 0.671 175.225 174.600 -0.077 0.000 1.157 51 S CA -0.851 57.308 58.200 -0.070 0.000 0.824 51 S CB 2.124 65.291 63.200 -0.055 0.000 1.126 51 S HN 0.084 nan 8.310 nan 0.000 0.464 52 E N 0.521 120.685 120.200 -0.060 0.000 2.118 52 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 52 E C 0.711 177.270 176.600 -0.069 0.000 0.992 52 E CA 1.853 58.216 56.400 -0.061 0.000 0.804 52 E CB -0.175 29.493 29.700 -0.052 0.000 0.741 52 E HN 0.672 nan 8.360 nan 0.000 0.458 53 D N 0.467 120.831 120.400 -0.060 0.000 2.144 53 D HA -0.157 4.483 4.640 -0.001 0.000 0.199 53 D C 1.721 177.982 176.300 -0.065 0.000 0.984 53 D CA 0.933 54.899 54.000 -0.056 0.000 0.834 53 D CB -0.131 40.643 40.800 -0.043 0.000 0.955 53 D HN 0.369 nan 8.370 nan 0.000 0.465 54 E N 0.198 120.353 120.200 -0.076 0.000 2.051 54 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 54 E C 2.259 178.779 176.600 -0.133 0.000 0.991 54 E CA 0.783 57.127 56.400 -0.093 0.000 0.799 54 E CB -0.088 29.539 29.700 -0.122 0.000 0.748 54 E HN 0.277 nan 8.360 nan 0.000 0.449 55 M N 0.586 120.097 119.600 -0.148 0.000 2.117 55 M HA -0.184 4.296 4.480 -0.001 0.000 0.262 55 M C 2.144 178.355 176.300 -0.148 0.000 1.065 55 M CA 1.462 56.655 55.300 -0.179 0.000 1.114 55 M CB -0.164 32.359 32.600 -0.128 0.000 1.361 55 M HN -0.057 nan 8.290 nan 0.000 0.408 56 K N 0.140 120.477 120.400 -0.105 0.000 2.147 56 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 56 K C 1.896 178.451 176.600 -0.075 0.000 1.049 56 K CA 1.371 57.605 56.287 -0.088 0.000 0.936 56 K CB -0.186 32.271 32.500 -0.071 0.000 0.722 56 K HN 0.314 nan 8.250 nan 0.000 0.446 57 A N 0.907 123.686 122.820 -0.068 0.000 2.123 57 A HA -0.006 4.313 4.320 -0.001 0.000 0.214 57 A C 1.112 178.672 177.584 -0.041 0.000 1.152 57 A CA 0.124 52.134 52.037 -0.045 0.000 0.728 57 A CB 0.073 19.056 19.000 -0.028 0.000 0.814 57 A HN 0.158 nan 8.150 nan 0.000 0.464 58 S N 0.229 115.884 115.700 -0.075 0.000 2.465 58 S HA 0.103 4.573 4.470 -0.001 0.000 0.280 58 S C 0.834 175.405 174.600 -0.049 0.000 1.232 58 S CA -0.168 57.989 58.200 -0.071 0.000 1.066 58 S CB 0.303 63.387 63.200 -0.194 0.000 0.929 58 S HN 0.530 nan 8.310 nan 0.000 0.494 59 E N 3.119 123.324 120.200 0.008 0.000 2.106 59 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 59 E C 1.130 177.777 176.600 0.078 0.000 0.984 59 E CA 1.263 57.685 56.400 0.036 0.000 0.806 59 E CB 0.014 29.747 29.700 0.055 0.000 0.750 59 E HN 0.772 nan 8.360 nan 0.000 0.458 60 D N 0.508 120.977 120.400 0.115 0.000 2.144 60 D HA -0.132 4.507 4.640 -0.001 0.000 0.200 60 D C 1.894 178.337 176.300 0.237 0.000 0.978 60 D CA 0.519 54.670 54.000 0.253 0.000 0.833 60 D CB 0.008 41.005 40.800 0.329 0.000 0.961 60 D HN 0.093 nan 8.370 nan 0.000 0.470 61 L N 0.171 121.323 121.223 -0.118 0.000 2.056 61 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 61 L C 2.253 179.100 176.870 -0.039 0.000 1.078 61 L CA 1.440 56.059 54.840 -0.369 0.000 0.749 61 L CB -0.212 41.455 42.059 -0.653 0.000 0.901 61 L HN -0.061 nan 8.230 nan 0.000 0.433 62 K N -0.243 120.149 120.400 -0.012 0.000 2.103 62 K HA -0.170 4.149 4.320 -0.001 0.000 0.204 62 K C 2.096 178.756 176.600 0.101 0.000 1.052 62 K CA 1.181 57.483 56.287 0.025 0.000 0.945 62 K CB 0.061 32.563 32.500 0.003 0.000 0.722 62 K HN 0.280 nan 8.250 nan 0.000 0.443 63 K N -0.263 120.230 120.400 0.155 0.000 2.026 63 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 63 K C 2.087 178.823 176.600 0.227 0.000 1.048 63 K CA 1.552 57.945 56.287 0.175 0.000 0.929 63 K CB -0.329 32.287 32.500 0.193 0.000 0.713 63 K HN 0.426 nan 8.250 nan 0.000 0.439 64 H N -0.451 118.721 119.070 0.171 0.000 2.387 64 H HA -0.073 4.482 4.556 -0.001 0.000 0.299 64 H C 2.311 177.731 175.328 0.154 0.000 1.090 64 H CA 1.009 57.182 56.048 0.208 0.000 1.332 64 H CB -0.002 29.961 29.762 0.335 0.000 1.386 64 H HN 0.376 nan 8.280 nan 0.000 0.516 65 G N 0.956 109.894 108.800 0.230 0.000 2.418 65 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.217 65 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.217 65 G C 1.582 176.550 174.900 0.113 0.000 1.158 65 G CA 0.628 45.802 45.100 0.123 0.000 0.771 65 G HN 0.412 nan 8.290 nan 0.000 0.545 66 N N 0.117 118.878 118.700 0.102 0.000 2.084 66 N HA -0.137 4.603 4.740 -0.001 0.000 0.190 66 N C 2.183 177.746 175.510 0.089 0.000 1.030 66 N CA 1.859 54.958 53.050 0.082 0.000 0.849 66 N CB -0.246 38.283 38.487 0.070 0.000 1.012 66 N HN 0.217 nan 8.380 nan 0.000 0.423 67 T N 1.396 116.006 114.554 0.093 0.000 2.684 67 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 67 T C 1.713 176.472 174.700 0.100 0.000 1.036 67 T CA 1.175 63.321 62.100 0.078 0.000 1.148 67 T CB -0.532 68.362 68.868 0.043 0.000 0.863 67 T HN 0.359 nan 8.240 nan 0.000 0.436 68 N N 1.423 120.201 118.700 0.131 0.000 2.025 68 N HA -0.074 4.665 4.740 -0.001 0.000 0.194 68 N C 1.879 177.458 175.510 0.115 0.000 1.044 68 N CA 1.535 54.667 53.050 0.137 0.000 0.851 68 N CB -0.538 38.053 38.487 0.173 0.000 1.036 68 N HN 0.372 nan 8.380 nan 0.000 0.422 69 L N 0.306 121.611 121.223 0.137 0.000 2.141 69 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 69 L C 2.302 179.302 176.870 0.217 0.000 1.094 69 L CA 1.064 56.031 54.840 0.212 0.000 0.763 69 L CB -0.820 41.358 42.059 0.199 0.000 0.908 69 L HN 0.194 nan 8.230 nan 0.000 0.437 70 T N 0.278 114.915 114.554 0.138 0.000 2.720 70 T HA -0.226 4.124 4.350 -0.001 0.000 0.268 70 T C 2.015 176.766 174.700 0.085 0.000 1.037 70 T CA 1.607 63.776 62.100 0.116 0.000 1.144 70 T CB -0.184 68.731 68.868 0.079 0.000 0.864 70 T HN 0.481 nan 8.240 nan 0.000 0.444 71 A N 0.841 123.697 122.820 0.060 0.000 1.897 71 A HA 0.094 4.413 4.320 -0.001 0.000 0.215 71 A C 2.224 179.782 177.584 -0.044 0.000 1.181 71 A CA 1.005 53.056 52.037 0.022 0.000 0.620 71 A CB -0.693 18.331 19.000 0.040 0.000 0.821 71 A HN 0.400 nan 8.150 nan 0.000 0.443 72 L N 0.221 121.397 121.223 -0.077 0.000 2.046 72 L HA 0.001 4.341 4.340 -0.001 0.000 0.208 72 L C 2.359 179.024 176.870 -0.342 0.000 1.077 72 L CA 2.245 56.926 54.840 -0.266 0.000 0.747 72 L CB -0.979 40.913 42.059 -0.280 0.000 0.896 72 L HN 0.293 nan 8.230 nan 0.000 0.432 73 G N -1.125 107.576 108.800 -0.166 0.000 2.422 73 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 73 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 73 G C 1.507 176.301 174.900 -0.178 0.000 1.146 73 G CA 0.571 45.527 45.100 -0.240 0.000 0.769 73 G HN 0.591 nan 8.290 nan 0.000 0.547 74 G N 0.924 109.676 108.800 -0.080 0.000 2.408 74 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.217 74 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.217 74 G C 1.753 176.596 174.900 -0.095 0.000 1.150 74 G CA 0.747 45.810 45.100 -0.063 0.000 0.776 74 G HN 0.441 nan 8.290 nan 0.000 0.542 75 I N 0.419 120.915 120.570 -0.124 0.000 2.142 75 I HA -0.156 4.014 4.170 -0.001 0.000 0.240 75 I C 2.728 178.766 176.117 -0.132 0.000 1.078 75 I CA 0.857 62.091 61.300 -0.110 0.000 1.343 75 I CB -0.244 37.669 38.000 -0.145 0.000 1.046 75 I HN 0.111 nan 8.210 nan 0.000 0.405 76 L N 0.307 121.376 121.223 -0.256 0.000 2.079 76 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 76 L C 2.373 179.090 176.870 -0.255 0.000 1.081 76 L CA 1.477 56.181 54.840 -0.226 0.000 0.752 76 L CB -0.623 41.168 42.059 -0.448 0.000 0.896 76 L HN 0.189 nan 8.230 nan 0.000 0.433 77 K N -0.270 119.996 120.400 -0.223 0.000 2.442 77 K HA -0.110 4.210 4.320 -0.001 0.000 0.198 77 K C 1.620 178.090 176.600 -0.216 0.000 1.042 77 K CA 0.594 56.776 56.287 -0.175 0.000 0.958 77 K CB 0.119 32.562 32.500 -0.096 0.000 0.766 77 K HN 0.045 nan 8.250 nan 0.000 0.474 78 K N 0.948 121.214 120.400 -0.224 0.000 2.444 78 K HA 0.077 4.397 4.320 -0.001 0.000 0.193 78 K C 0.283 176.633 176.600 -0.416 0.000 1.024 78 K CA 0.277 56.438 56.287 -0.209 0.000 1.077 78 K CB 0.168 32.627 32.500 -0.068 0.000 0.833 78 K HN 0.126 nan 8.250 nan 0.000 0.517 79 K N -1.333 118.585 120.400 -0.804 0.000 1.779 79 K HA -0.252 4.067 4.320 -0.001 0.000 0.128 79 K C 1.112 177.073 176.600 -1.065 0.000 1.288 79 K CA 1.615 56.817 56.287 -1.808 0.000 0.398 79 K CB -1.638 29.846 32.500 -1.693 0.000 0.609 79 K HN 0.365 nan 8.250 nan 0.000 0.874 80 G N 1.045 109.406 108.800 -0.733 0.000 3.332 80 G HA2 0.091 4.051 3.960 -0.001 0.000 0.242 80 G HA3 0.091 4.051 3.960 -0.001 0.000 0.242 80 G C -0.459 173.953 174.900 -0.813 0.000 1.276 80 G CA 0.463 45.266 45.100 -0.495 0.000 0.988 80 G HN 0.472 nan 8.290 nan 0.000 0.517 81 H N -1.035 117.813 119.070 -0.369 0.000 2.733 81 H HA 0.166 4.721 4.556 -0.001 0.000 0.230 81 H C 0.098 175.352 175.328 -0.124 0.000 1.402 81 H CA -0.647 55.265 56.048 -0.227 0.000 1.464 81 H CB -0.018 29.652 29.762 -0.154 0.000 1.877 81 H HN 0.586 nan 8.280 nan 0.000 0.593 82 H N -0.947 118.126 119.070 0.007 0.000 2.649 82 H HA 0.244 4.800 4.556 -0.001 0.000 0.258 82 H C 0.554 175.890 175.328 0.014 0.000 1.165 82 H CA -0.172 55.871 56.048 -0.009 0.000 1.006 82 H CB 0.702 30.446 29.762 -0.029 0.000 1.743 82 H HN 0.202 nan 8.280 nan 0.000 0.609 83 E N 1.966 122.309 120.200 0.240 0.000 2.153 83 E HA -0.045 4.304 4.350 -0.001 0.000 0.194 83 E C 2.277 178.938 176.600 0.101 0.000 0.988 83 E CA 1.421 57.927 56.400 0.177 0.000 0.811 83 E CB 0.012 29.784 29.700 0.120 0.000 0.746 83 E HN 0.651 nan 8.360 nan 0.000 0.466 84 A N 0.136 123.004 122.820 0.080 0.000 1.970 84 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 84 A C 1.857 179.466 177.584 0.042 0.000 1.170 84 A CA 1.301 53.368 52.037 0.049 0.000 0.645 84 A CB -0.210 18.811 19.000 0.035 0.000 0.816 84 A HN 0.103 nan 8.150 nan 0.000 0.447 85 E N -0.389 119.840 120.200 0.048 0.000 2.086 85 E HA 0.021 4.370 4.350 -0.001 0.000 0.190 85 E C 1.896 178.505 176.600 0.015 0.000 0.975 85 E CA 0.659 57.076 56.400 0.027 0.000 0.813 85 E CB -0.264 29.447 29.700 0.018 0.000 0.768 85 E HN 0.557 nan 8.360 nan 0.000 0.457 86 L N 0.458 121.678 121.223 -0.005 0.000 2.056 86 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 86 L C 1.954 178.819 176.870 -0.008 0.000 1.078 86 L CA 1.334 56.146 54.840 -0.047 0.000 0.749 86 L CB -0.396 41.553 42.059 -0.183 0.000 0.901 86 L HN 0.172 nan 8.230 nan 0.000 0.433 87 T N 0.941 115.507 114.554 0.020 0.000 2.565 87 T HA -0.167 4.182 4.350 -0.001 0.000 0.265 87 T C -0.630 174.095 174.700 0.041 0.000 1.082 87 T CA 2.193 64.311 62.100 0.031 0.000 1.173 87 T CB -1.510 67.379 68.868 0.035 0.000 0.864 87 T HN 0.365 nan 8.240 nan 0.000 0.425 88 P HA -0.006 nan 4.420 nan 0.000 0.219 88 P C 1.602 178.956 177.300 0.089 0.000 1.146 88 P CA 0.728 63.860 63.100 0.054 0.000 0.808 88 P CB -0.173 31.555 31.700 0.047 0.000 0.779 89 L N -0.250 121.027 121.223 0.090 0.000 2.095 89 L HA 0.080 4.419 4.340 -0.001 0.000 0.204 89 L C 2.434 179.408 176.870 0.173 0.000 1.080 89 L CA 1.685 56.602 54.840 0.130 0.000 0.759 89 L CB -1.320 40.774 42.059 0.058 0.000 0.914 89 L HN -0.118 nan 8.230 nan 0.000 0.439 90 A N -1.254 121.634 122.820 0.115 0.000 1.930 90 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 90 A C 2.182 179.906 177.584 0.234 0.000 1.175 90 A CA 1.546 53.720 52.037 0.228 0.000 0.627 90 A CB -0.483 18.594 19.000 0.129 0.000 0.815 90 A HN 0.609 nan 8.150 nan 0.000 0.443 91 Q N 0.141 120.006 119.800 0.108 0.000 2.061 91 Q HA -0.179 4.161 4.340 -0.001 0.000 0.204 91 Q C 2.553 178.504 176.000 -0.081 0.000 0.984 91 Q CA 2.204 58.010 55.803 0.004 0.000 0.846 91 Q CB -0.271 28.469 28.738 0.004 0.000 0.902 91 Q HN 0.865 nan 8.270 nan 0.000 0.421 92 S N -0.309 115.380 115.700 -0.019 0.000 2.368 92 S HA -0.172 4.298 4.470 -0.001 0.000 0.224 92 S C 1.578 175.975 174.600 -0.339 0.000 1.029 92 S CA 1.263 59.338 58.200 -0.208 0.000 0.988 92 S CB -0.485 62.691 63.200 -0.039 0.000 0.838 92 S HN 0.408 nan 8.310 nan 0.000 0.462 93 H N 1.895 120.949 119.070 -0.027 0.000 2.457 93 H HA 0.359 4.914 4.556 -0.001 0.000 0.294 93 H C 2.400 177.516 175.328 -0.354 0.000 1.064 93 H CA 1.157 57.230 56.048 0.041 0.000 1.330 93 H CB -0.509 29.412 29.762 0.265 0.000 1.395 93 H HN 0.588 nan 8.280 nan 0.000 0.541 94 A N -0.378 122.097 122.820 -0.576 0.000 1.855 94 A HA -0.101 4.218 4.320 -0.001 0.000 0.213 94 A C 2.279 179.015 177.584 -1.413 0.000 1.195 94 A CA 1.854 52.951 52.037 -1.567 0.000 0.610 94 A CB -0.624 17.662 19.000 -1.190 0.000 0.837 94 A HN 0.385 nan 8.150 nan 0.000 0.444 95 T N -0.317 113.795 114.554 -0.736 0.000 2.815 95 T HA -0.004 4.346 4.350 -0.001 0.000 0.244 95 T C 1.970 176.405 174.700 -0.442 0.000 1.040 95 T CA 1.114 62.915 62.100 -0.499 0.000 1.176 95 T CB -0.228 68.449 68.868 -0.319 0.000 0.880 95 T HN 0.335 nan 8.240 nan 0.000 0.414 96 K N 0.571 120.681 120.400 -0.483 0.000 2.001 96 K HA -0.162 4.158 4.320 -0.001 0.000 0.214 96 K C 2.142 178.435 176.600 -0.512 0.000 1.050 96 K CA 1.596 57.554 56.287 -0.549 0.000 0.934 96 K CB -0.268 31.718 32.500 -0.856 0.000 0.718 96 K HN 0.507 nan 8.250 nan 0.000 0.443 97 H N -0.455 118.419 119.070 -0.327 0.000 2.654 97 H HA 0.188 4.744 4.556 -0.001 0.000 0.264 97 H C 0.138 175.323 175.328 -0.240 0.000 0.954 97 H CA 0.114 55.974 56.048 -0.313 0.000 1.199 97 H CB 0.474 29.964 29.762 -0.454 0.000 1.446 97 H HN 0.104 nan 8.280 nan 0.000 0.516 98 K N 1.073 121.317 120.400 -0.259 0.000 3.244 98 K HA -0.119 4.201 4.320 -0.001 0.000 0.270 98 K C -0.842 175.778 176.600 0.033 0.000 1.016 98 K CA 0.050 56.213 56.287 -0.206 0.000 0.754 98 K CB -0.990 31.480 32.500 -0.051 0.000 1.326 98 K HN 0.155 nan 8.250 nan 0.000 0.465 99 I N 1.871 122.478 120.570 0.061 0.000 2.301 99 I HA 0.196 4.366 4.170 -0.001 0.000 0.292 99 I C -1.572 174.760 176.117 0.358 0.000 1.046 99 I CA -2.605 58.844 61.300 0.248 0.000 1.282 99 I CB 0.066 38.308 38.000 0.403 0.000 1.409 99 I HN 0.000 nan 8.210 nan 0.000 0.484 100 P HA 0.144 nan 4.420 nan 0.000 0.274 100 P C 1.214 178.572 177.300 0.096 0.000 1.246 100 P CA -0.305 62.836 63.100 0.069 0.000 0.795 100 P CB 1.468 33.005 31.700 -0.272 0.000 1.006 101 V N 2.089 122.050 119.914 0.078 0.000 2.332 101 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 101 V C 2.461 178.499 176.094 -0.094 0.000 1.055 101 V CA 2.653 64.950 62.300 -0.005 0.000 1.038 101 V CB -1.375 30.417 31.823 -0.051 0.000 0.651 101 V HN 0.707 nan 8.190 nan 0.000 0.450 102 K N -0.786 119.500 120.400 -0.190 0.000 2.152 102 K HA -0.229 4.090 4.320 -0.001 0.000 0.206 102 K C 2.065 178.343 176.600 -0.538 0.000 1.048 102 K CA 2.063 58.121 56.287 -0.382 0.000 0.933 102 K CB -0.541 31.721 32.500 -0.398 0.000 0.721 102 K HN 0.406 nan 8.250 nan 0.000 0.447 103 Y N 1.476 121.551 120.300 -0.375 0.000 2.395 103 Y HA 0.094 4.644 4.550 -0.000 0.000 0.293 103 Y C 2.051 177.943 175.900 -0.014 0.000 1.123 103 Y CA -0.105 57.883 58.100 -0.186 0.000 1.227 103 Y CB -0.420 38.109 38.460 0.117 0.000 1.012 103 Y HN -0.032 nan 8.280 nan 0.000 0.552 104 L N -0.518 120.800 121.223 0.159 0.000 2.141 104 L HA -0.160 4.179 4.340 -0.001 0.000 0.209 104 L C 2.100 179.041 176.870 0.118 0.000 1.094 104 L CA 1.209 56.151 54.840 0.169 0.000 0.763 104 L CB -0.452 41.668 42.059 0.102 0.000 0.908 104 L HN 0.155 nan 8.230 nan 0.000 0.437 105 E N -0.051 120.146 120.200 -0.005 0.000 2.051 105 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 105 E C 2.162 178.830 176.600 0.113 0.000 0.991 105 E CA 1.172 57.579 56.400 0.012 0.000 0.799 105 E CB -0.098 29.555 29.700 -0.079 0.000 0.748 105 E HN 0.273 nan 8.360 nan 0.000 0.449 106 F N 0.802 120.745 119.950 -0.012 0.000 2.126 106 F HA -0.183 4.344 4.527 -0.001 0.000 0.299 106 F C 2.299 178.090 175.800 -0.014 0.000 1.096 106 F CA 0.728 58.630 58.000 -0.162 0.000 1.255 106 F CB -0.783 37.943 39.000 -0.457 0.000 0.997 106 F HN 0.052 nan 8.300 nan 0.000 0.479 107 I N -0.898 119.818 120.570 0.243 0.000 2.394 107 I HA -0.264 3.906 4.170 -0.001 0.000 0.251 107 I C 2.257 178.466 176.117 0.154 0.000 1.136 107 I CA 0.915 62.323 61.300 0.179 0.000 1.425 107 I CB -0.209 37.904 38.000 0.189 0.000 1.079 107 I HN 0.008 nan 8.210 nan 0.000 0.425 108 S N 0.696 116.495 115.700 0.166 0.000 2.370 108 S HA -0.236 4.234 4.470 -0.001 0.000 0.226 108 S C 1.674 176.364 174.600 0.150 0.000 1.033 108 S CA 1.661 59.949 58.200 0.147 0.000 1.011 108 S CB -0.297 62.994 63.200 0.152 0.000 0.852 108 S HN 0.526 nan 8.310 nan 0.000 0.457 109 E N 1.514 121.815 120.200 0.168 0.000 2.077 109 E HA -0.062 4.288 4.350 -0.001 0.000 0.193 109 E C 2.327 179.012 176.600 0.142 0.000 0.989 109 E CA 1.062 57.562 56.400 0.166 0.000 0.800 109 E CB -0.295 29.527 29.700 0.203 0.000 0.746 109 E HN 0.513 nan 8.360 nan 0.000 0.452 110 A N 0.993 123.892 122.820 0.132 0.000 1.933 110 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 110 A C 2.201 179.828 177.584 0.071 0.000 1.175 110 A CA 1.054 53.141 52.037 0.084 0.000 0.628 110 A CB -0.602 18.429 19.000 0.053 0.000 0.814 110 A HN 0.148 nan 8.150 nan 0.000 0.444 111 I N -0.254 120.371 120.570 0.092 0.000 2.163 111 I HA -0.297 3.872 4.170 -0.001 0.000 0.243 111 I C 2.311 178.481 176.117 0.089 0.000 1.085 111 I CA 1.549 62.908 61.300 0.099 0.000 1.347 111 I CB -0.344 37.739 38.000 0.139 0.000 1.044 111 I HN 0.316 nan 8.210 nan 0.000 0.408 112 I N 0.177 120.829 120.570 0.136 0.000 2.226 112 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 112 I C 2.578 178.792 176.117 0.162 0.000 1.100 112 I CA 1.489 62.911 61.300 0.203 0.000 1.374 112 I CB -0.445 37.715 38.000 0.267 0.000 1.057 112 I HN 0.306 nan 8.210 nan 0.000 0.413 113 Q N 0.059 119.929 119.800 0.118 0.000 2.124 113 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 113 Q C 2.407 178.422 176.000 0.025 0.000 0.977 113 Q CA 1.358 57.211 55.803 0.082 0.000 0.850 113 Q CB -0.150 28.622 28.738 0.056 0.000 0.901 113 Q HN 0.389 nan 8.270 nan 0.000 0.429 114 V N 1.065 120.976 119.914 -0.005 0.000 2.358 114 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 114 V C 2.134 178.176 176.094 -0.088 0.000 1.047 114 V CA 1.472 63.736 62.300 -0.060 0.000 1.035 114 V CB -0.474 31.315 31.823 -0.056 0.000 0.658 114 V HN 0.340 nan 8.190 nan 0.000 0.452 115 L N -0.291 120.865 121.223 -0.112 0.000 2.046 115 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 115 L C 2.645 179.406 176.870 -0.182 0.000 1.077 115 L CA 1.766 56.457 54.840 -0.248 0.000 0.747 115 L CB -0.622 40.915 42.059 -0.870 0.000 0.896 115 L HN 0.358 nan 8.230 nan 0.000 0.432 116 Q N -0.231 119.580 119.800 0.017 0.000 2.119 116 Q HA -0.193 4.147 4.340 -0.001 0.000 0.201 116 Q C 2.351 178.396 176.000 0.076 0.000 0.972 116 Q CA 2.169 58.133 55.803 0.268 0.000 0.847 116 Q CB -0.268 28.659 28.738 0.314 0.000 0.903 116 Q HN 0.312 nan 8.270 nan 0.000 0.433 117 S N -0.714 114.975 115.700 -0.017 0.000 2.368 117 S HA -0.085 4.385 4.470 -0.001 0.000 0.224 117 S C 1.568 176.065 174.600 -0.172 0.000 1.029 117 S CA 1.337 59.491 58.200 -0.077 0.000 0.988 117 S CB -0.061 63.083 63.200 -0.094 0.000 0.838 117 S HN 0.476 nan 8.310 nan 0.000 0.462 118 K N -0.688 119.521 120.400 -0.318 0.000 2.262 118 K HA 0.108 4.427 4.320 -0.001 0.000 0.200 118 K C 0.116 176.249 176.600 -0.778 0.000 1.049 118 K CA 0.597 56.520 56.287 -0.607 0.000 0.979 118 K CB 0.130 32.107 32.500 -0.871 0.000 0.773 118 K HN 0.456 nan 8.250 nan 0.000 0.474 119 H N -0.362 118.704 119.070 -0.007 0.000 2.825 119 H HA 0.141 4.696 4.556 -0.001 0.000 0.226 119 H C -2.191 173.203 175.328 0.110 0.000 1.414 119 H CA -1.519 54.546 56.048 0.029 0.000 1.198 119 H CB 0.665 30.429 29.762 0.003 0.000 2.013 119 H HN 0.020 nan 8.280 nan 0.000 0.530 120 P HA -0.164 nan 4.420 nan 0.000 0.214 120 P C 1.845 179.241 177.300 0.160 0.000 1.163 120 P CA 1.691 64.892 63.100 0.168 0.000 0.889 120 P CB -0.079 31.672 31.700 0.085 0.000 0.790 121 G N -0.182 108.691 108.800 0.122 0.000 2.448 121 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.219 121 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.219 121 G C 1.093 176.065 174.900 0.120 0.000 1.127 121 G CA 0.713 45.872 45.100 0.098 0.000 0.766 121 G HN 0.236 nan 8.290 nan 0.000 0.552 122 D N -0.963 119.540 120.400 0.172 0.000 2.349 122 D HA 0.094 4.733 4.640 -0.001 0.000 0.214 122 D C -0.217 176.247 176.300 0.274 0.000 1.063 122 D CA -0.216 53.886 54.000 0.170 0.000 0.847 122 D CB 0.419 41.291 40.800 0.119 0.000 0.933 122 D HN 0.245 nan 8.370 nan 0.000 0.513 123 F N 1.780 121.776 119.950 0.077 0.000 2.627 123 F HA 0.441 4.968 4.527 -0.001 0.000 0.329 123 F C 0.834 176.664 175.800 0.049 0.000 1.378 123 F CA -1.099 56.943 58.000 0.071 0.000 1.134 123 F CB 0.183 39.244 39.000 0.101 0.000 1.229 123 F HN -0.247 nan 8.300 nan 0.000 0.537 124 G N 0.727 109.522 108.800 -0.009 0.000 2.570 124 G HA2 0.341 4.300 3.960 -0.001 0.000 0.276 124 G HA3 0.341 4.300 3.960 -0.001 0.000 0.276 124 G C 1.102 175.891 174.900 -0.185 0.000 1.346 124 G CA 0.013 45.066 45.100 -0.078 0.000 1.034 124 G HN 0.542 nan 8.290 nan 0.000 0.512 125 A N -0.522 122.221 122.820 -0.129 0.000 1.873 125 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 125 A C 2.042 179.540 177.584 -0.144 0.000 1.193 125 A CA 2.422 54.375 52.037 -0.139 0.000 0.629 125 A CB -0.624 18.326 19.000 -0.083 0.000 0.826 125 A HN 0.530 nan 8.150 nan 0.000 0.447 126 D N -0.119 120.224 120.400 -0.094 0.000 2.117 126 D HA -0.018 4.622 4.640 -0.001 0.000 0.198 126 D C 2.214 178.463 176.300 -0.085 0.000 0.982 126 D CA 1.551 55.505 54.000 -0.076 0.000 0.828 126 D CB -0.523 40.253 40.800 -0.040 0.000 0.967 126 D HN 0.438 nan 8.370 nan 0.000 0.464 127 A N 0.650 123.423 122.820 -0.079 0.000 1.930 127 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 127 A C 2.125 179.633 177.584 -0.127 0.000 1.175 127 A CA 1.253 53.288 52.037 -0.005 0.000 0.627 127 A CB -0.539 18.548 19.000 0.145 0.000 0.815 127 A HN 0.166 nan 8.150 nan 0.000 0.443 128 Q N -0.850 118.621 119.800 -0.549 0.000 2.050 128 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 128 Q C 2.190 178.064 176.000 -0.211 0.000 0.980 128 Q CA 1.452 56.843 55.803 -0.687 0.000 0.840 128 Q CB -0.424 27.930 28.738 -0.640 0.000 0.898 128 Q HN 0.674 nan 8.270 nan 0.000 0.424 129 G N 0.103 108.806 108.800 -0.163 0.000 2.422 129 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 129 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 129 G C 1.400 176.251 174.900 -0.081 0.000 1.146 129 G CA 0.896 45.938 45.100 -0.097 0.000 0.769 129 G HN 0.450 nan 8.290 nan 0.000 0.547 130 A N 0.173 122.945 122.820 -0.080 0.000 1.929 130 A HA 0.114 4.433 4.320 -0.001 0.000 0.216 130 A C 2.274 179.811 177.584 -0.079 0.000 1.176 130 A CA 2.026 53.996 52.037 -0.111 0.000 0.628 130 A CB -0.298 18.646 19.000 -0.092 0.000 0.816 130 A HN 0.385 nan 8.150 nan 0.000 0.444 131 M N -0.343 119.288 119.600 0.051 0.000 2.175 131 M HA -0.027 4.453 4.480 -0.001 0.000 0.264 131 M C 2.178 178.528 176.300 0.083 0.000 1.063 131 M CA 1.949 57.328 55.300 0.131 0.000 1.119 131 M CB -0.590 32.239 32.600 0.381 0.000 1.377 131 M HN 0.324 nan 8.290 nan 0.000 0.415 132 S N -0.003 115.735 115.700 0.063 0.000 2.356 132 S HA -0.167 4.303 4.470 -0.001 0.000 0.223 132 S C 1.943 176.545 174.600 0.003 0.000 1.032 132 S CA 1.582 59.810 58.200 0.046 0.000 1.005 132 S CB -0.193 63.024 63.200 0.028 0.000 0.867 132 S HN 0.590 nan 8.310 nan 0.000 0.449 133 K N 0.699 121.066 120.400 -0.055 0.000 2.063 133 K HA -0.057 4.263 4.320 -0.001 0.000 0.208 133 K C 2.341 178.877 176.600 -0.107 0.000 1.048 133 K CA 1.240 57.470 56.287 -0.096 0.000 0.928 133 K CB -0.363 32.029 32.500 -0.181 0.000 0.713 133 K HN 0.437 nan 8.250 nan 0.000 0.442 134 A N 1.199 123.929 122.820 -0.150 0.000 1.930 134 A HA -0.092 4.228 4.320 -0.001 0.000 0.217 134 A C 2.069 179.696 177.584 0.071 0.000 1.175 134 A CA 1.122 53.096 52.037 -0.104 0.000 0.627 134 A CB -0.437 18.500 19.000 -0.105 0.000 0.815 134 A HN 0.148 nan 8.150 nan 0.000 0.443 135 L N -0.968 120.292 121.223 0.061 0.000 2.179 135 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 135 L C 2.592 179.570 176.870 0.181 0.000 1.096 135 L CA 1.419 56.335 54.840 0.127 0.000 0.779 135 L CB -0.411 41.707 42.059 0.098 0.000 0.922 135 L HN 0.604 nan 8.230 nan 0.000 0.443 136 E N 0.828 121.087 120.200 0.099 0.000 2.051 136 E HA -0.287 4.062 4.350 -0.001 0.000 0.192 136 E C 2.248 178.891 176.600 0.072 0.000 0.991 136 E CA 1.393 57.834 56.400 0.067 0.000 0.799 136 E CB -0.046 29.671 29.700 0.027 0.000 0.748 136 E HN 0.296 nan 8.360 nan 0.000 0.449 137 L N 0.644 121.923 121.223 0.093 0.000 2.012 137 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 137 L C 2.241 179.219 176.870 0.181 0.000 1.073 137 L CA 1.966 56.884 54.840 0.130 0.000 0.748 137 L CB -0.817 41.352 42.059 0.185 0.000 0.891 137 L HN 0.314 nan 8.230 nan 0.000 0.431 138 F N 0.333 120.319 119.950 0.059 0.000 2.134 138 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 138 F C 2.475 178.227 175.800 -0.080 0.000 1.097 138 F CA 1.701 59.678 58.000 -0.037 0.000 1.264 138 F CB -0.335 38.623 39.000 -0.070 0.000 1.001 138 F HN 0.011 nan 8.300 nan 0.000 0.479 139 R N 0.454 120.866 120.500 -0.146 0.000 2.073 139 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 139 R C 2.085 178.215 176.300 -0.285 0.000 1.134 139 R CA 1.900 57.822 56.100 -0.295 0.000 0.952 139 R CB -0.869 29.386 30.300 -0.075 0.000 0.850 139 R HN 0.472 nan 8.270 nan 0.000 0.433 140 N N 0.258 118.873 118.700 -0.141 0.000 2.120 140 N HA -0.149 4.590 4.740 -0.001 0.000 0.188 140 N C 1.063 176.493 175.510 -0.133 0.000 1.024 140 N CA 1.107 54.090 53.050 -0.111 0.000 0.852 140 N CB -0.040 38.422 38.487 -0.042 0.000 1.003 140 N HN 0.173 nan 8.380 nan 0.000 0.424 141 D N 0.533 120.858 120.400 -0.125 0.000 2.144 141 D HA -0.067 4.573 4.640 -0.001 0.000 0.200 141 D C 2.028 178.183 176.300 -0.242 0.000 0.978 141 D CA 0.782 54.723 54.000 -0.098 0.000 0.833 141 D CB -0.057 40.779 40.800 0.061 0.000 0.961 141 D HN 0.217 nan 8.370 nan 0.000 0.470 142 M N 0.540 119.861 119.600 -0.465 0.000 2.086 142 M HA -0.062 4.417 4.480 -0.001 0.000 0.261 142 M C 2.319 178.217 176.300 -0.670 0.000 1.067 142 M CA 0.889 55.802 55.300 -0.645 0.000 1.116 142 M CB -0.952 31.087 32.600 -0.934 0.000 1.348 142 M HN -0.026 nan 8.290 nan 0.000 0.407 143 A N 0.163 122.678 122.820 -0.508 0.000 1.933 143 A HA -0.016 4.304 4.320 -0.001 0.000 0.218 143 A C 2.386 179.907 177.584 -0.106 0.000 1.175 143 A CA 2.096 53.950 52.037 -0.305 0.000 0.628 143 A CB -0.826 18.064 19.000 -0.184 0.000 0.814 143 A HN 0.501 nan 8.150 nan 0.000 0.444 144 A N -0.777 121.984 122.820 -0.099 0.000 1.968 144 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 144 A C 2.057 179.649 177.584 0.014 0.000 1.169 144 A CA 2.066 54.087 52.037 -0.027 0.000 0.638 144 A CB -0.287 18.697 19.000 -0.027 0.000 0.812 144 A HN 0.393 nan 8.150 nan 0.000 0.446 145 K N -1.386 119.012 120.400 -0.003 0.000 2.167 145 K HA -0.022 4.298 4.320 -0.001 0.000 0.203 145 K C 1.619 178.348 176.600 0.215 0.000 1.052 145 K CA 0.901 57.231 56.287 0.072 0.000 0.956 145 K CB -0.462 32.071 32.500 0.055 0.000 0.735 145 K HN 0.450 nan 8.250 nan 0.000 0.451 146 Y N 1.227 121.553 120.300 0.043 0.000 2.097 146 Y HA -0.196 4.353 4.550 -0.001 0.000 0.282 146 Y C 2.177 178.131 175.900 0.091 0.000 1.152 146 Y CA 1.299 59.476 58.100 0.128 0.000 1.136 146 Y CB -0.730 37.832 38.460 0.171 0.000 0.975 146 Y HN 0.076 nan 8.280 nan 0.000 0.498 147 K N 0.464 120.993 120.400 0.215 0.000 2.044 147 K HA -0.280 4.039 4.320 -0.001 0.000 0.210 147 K C 2.097 178.744 176.600 0.079 0.000 1.049 147 K CA 2.017 58.362 56.287 0.098 0.000 0.927 147 K CB -0.270 32.260 32.500 0.051 0.000 0.713 147 K HN 0.373 nan 8.250 nan 0.000 0.443 148 E N 0.261 120.508 120.200 0.078 0.000 2.265 148 E HA -0.162 4.188 4.350 -0.001 0.000 0.196 148 E C 1.661 178.296 176.600 0.058 0.000 0.996 148 E CA 0.676 57.110 56.400 0.057 0.000 0.832 148 E CB 0.077 29.809 29.700 0.053 0.000 0.756 148 E HN 0.369 nan 8.360 nan 0.000 0.491 149 L N -1.002 120.271 121.223 0.084 0.000 2.477 149 L HA 0.200 4.539 4.340 -0.001 0.000 0.220 149 L C 1.344 178.248 176.870 0.058 0.000 1.106 149 L CA 0.428 55.305 54.840 0.063 0.000 0.851 149 L CB 0.342 42.443 42.059 0.069 0.000 0.994 149 L HN 0.359 nan 8.230 nan 0.000 0.462 150 G N 0.596 109.439 108.800 0.072 0.000 2.149 150 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.235 150 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.235 150 G C -0.146 174.805 174.900 0.085 0.000 1.018 150 G CA -0.237 44.895 45.100 0.054 0.000 0.728 150 G HN 0.180 nan 8.290 nan 0.000 0.508 151 F N 1.529 121.433 119.950 -0.077 0.000 2.385 151 F HA 0.677 5.204 4.527 -0.001 0.000 0.360 151 F C 0.296 176.035 175.800 -0.102 0.000 1.122 151 F CA -1.805 56.109 58.000 -0.144 0.000 1.090 151 F CB 1.526 40.344 39.000 -0.304 0.000 1.150 151 F HN 0.088 nan 8.300 nan 0.000 0.472 152 Q N 4.909 124.336 119.800 -0.621 0.000 2.281 152 Q HA 0.314 4.653 4.340 -0.001 0.000 0.267 152 Q C -0.035 175.299 176.000 -1.110 0.000 1.053 152 Q CA 0.130 55.585 55.803 -0.580 0.000 0.905 152 Q CB 1.011 29.538 28.738 -0.350 0.000 1.195 152 Q HN 0.962 nan 8.270 nan 0.000 0.398 153 G N 0.000 108.392 108.800 -0.680 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.838 45.100 -0.436 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925