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 2vzw_1_A DATA FIRST_RESID 60 DATA SEQUENCE GKLDATLRAI VHTAAELVDA RYGALGVRGY DHRLVEFVYE GIDEETRHLI DATA SEQUENCE GSLPEGRGVL GALIEEPKPI RLDDISRHPA SVGFPLHHPP MRTFLGVPVR DATA SEQUENCE IRDEVFGNLY LTEKADGQPF SDDDEVLVQA LAAAAGIAVD NARLFE 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 60 G HA2 0.000 nan 3.960 nan 0.000 0.244 60 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 60 G C 0.000 174.883 174.900 -0.029 0.000 0.946 60 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 61 K N -0.965 119.418 120.400 -0.029 0.000 2.424 61 K HA 0.698 5.018 4.320 -0.001 0.000 0.200 61 K C 2.177 178.761 176.600 -0.027 0.000 1.279 61 K CA 1.269 57.541 56.287 -0.026 0.000 0.918 61 K CB -0.466 32.020 32.500 -0.023 0.000 1.287 61 K HN 0.696 nan 8.250 nan 0.000 0.502 62 L N 2.097 123.301 121.223 -0.032 0.000 2.084 62 L HA 0.094 4.434 4.340 -0.001 0.000 0.202 62 L C 2.248 179.099 176.870 -0.032 0.000 1.074 62 L CA 2.842 57.663 54.840 -0.032 0.000 0.757 62 L CB -0.221 41.813 42.059 -0.042 0.000 0.918 62 L HN 0.572 nan 8.230 nan 0.000 0.444 63 D N -0.134 120.244 120.400 -0.036 0.000 2.149 63 D HA -0.283 4.357 4.640 -0.001 0.000 0.194 63 D C 1.920 178.187 176.300 -0.054 0.000 1.001 63 D CA 1.933 55.907 54.000 -0.044 0.000 0.849 63 D CB -0.147 40.628 40.800 -0.042 0.000 0.939 63 D HN 0.436 nan 8.370 nan 0.000 0.449 64 A N -0.787 122.005 122.820 -0.047 0.000 1.929 64 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 64 A C 2.440 180.000 177.584 -0.041 0.000 1.176 64 A CA 1.855 53.862 52.037 -0.049 0.000 0.628 64 A CB -0.840 18.135 19.000 -0.041 0.000 0.816 64 A HN 0.348 nan 8.150 nan 0.000 0.444 65 T N 0.283 114.818 114.554 -0.031 0.000 2.812 65 T HA 0.015 4.364 4.350 -0.001 0.000 0.264 65 T C 1.823 176.511 174.700 -0.021 0.000 1.042 65 T CA 1.127 63.215 62.100 -0.020 0.000 1.140 65 T CB -0.318 68.543 68.868 -0.013 0.000 0.870 65 T HN 0.346 nan 8.240 nan 0.000 0.445 66 L N 0.696 121.903 121.223 -0.027 0.000 2.012 66 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 66 L C 2.880 179.715 176.870 -0.058 0.000 1.073 66 L CA 1.561 56.382 54.840 -0.033 0.000 0.748 66 L CB -0.587 41.453 42.059 -0.031 0.000 0.891 66 L HN 0.207 nan 8.230 nan 0.000 0.431 67 R N 0.010 120.462 120.500 -0.079 0.000 2.117 67 R HA -0.179 4.160 4.340 -0.001 0.000 0.243 67 R C 2.371 178.642 176.300 -0.048 0.000 1.143 67 R CA 1.422 57.461 56.100 -0.101 0.000 0.968 67 R CB -0.547 29.675 30.300 -0.129 0.000 0.863 67 R HN 0.388 nan 8.270 nan 0.000 0.444 68 A N 1.127 123.932 122.820 -0.024 0.000 1.930 68 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 68 A C 2.153 179.754 177.584 0.029 0.000 1.175 68 A CA 1.074 53.122 52.037 0.019 0.000 0.627 68 A CB -0.338 18.665 19.000 0.004 0.000 0.815 68 A HN 0.162 nan 8.150 nan 0.000 0.443 69 I N -0.734 119.835 120.570 -0.001 0.000 2.202 69 I HA -0.189 3.980 4.170 -0.001 0.000 0.242 69 I C 2.384 178.487 176.117 -0.023 0.000 1.091 69 I CA 0.989 62.282 61.300 -0.011 0.000 1.368 69 I CB -0.225 37.769 38.000 -0.011 0.000 1.058 69 I HN 0.147 nan 8.210 nan 0.000 0.410 70 V N 0.333 120.226 119.914 -0.035 0.000 2.295 70 V HA -0.354 3.765 4.120 -0.001 0.000 0.246 70 V C 2.518 178.606 176.094 -0.010 0.000 1.049 70 V CA 2.383 64.650 62.300 -0.055 0.000 1.024 70 V CB -0.861 30.896 31.823 -0.109 0.000 0.648 70 V HN 0.482 nan 8.190 nan 0.000 0.447 71 H N 0.299 119.319 119.070 -0.084 0.000 2.321 71 H HA -0.158 4.397 4.556 -0.001 0.000 0.300 71 H C 2.418 177.717 175.328 -0.048 0.000 1.087 71 H CA 2.400 58.408 56.048 -0.067 0.000 1.319 71 H CB -0.515 29.206 29.762 -0.069 0.000 1.379 71 H HN 0.316 nan 8.280 nan 0.000 0.501 72 T N 0.114 114.606 114.554 -0.103 0.000 2.684 72 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 72 T C 2.159 176.789 174.700 -0.117 0.000 1.036 72 T CA 1.588 63.606 62.100 -0.137 0.000 1.148 72 T CB -0.726 68.111 68.868 -0.051 0.000 0.863 72 T HN 0.561 nan 8.240 nan 0.000 0.436 73 A N 1.076 123.848 122.820 -0.079 0.000 1.902 73 A HA 0.154 4.474 4.320 -0.001 0.000 0.217 73 A C 2.590 180.140 177.584 -0.056 0.000 1.181 73 A CA 1.928 53.928 52.037 -0.062 0.000 0.623 73 A CB -1.042 17.921 19.000 -0.061 0.000 0.818 73 A HN 0.524 nan 8.150 nan 0.000 0.443 74 A N -0.351 122.427 122.820 -0.070 0.000 1.855 74 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 74 A C 1.968 179.510 177.584 -0.069 0.000 1.191 74 A CA 2.065 54.078 52.037 -0.041 0.000 0.613 74 A CB -0.610 18.369 19.000 -0.034 0.000 0.829 74 A HN 0.496 nan 8.150 nan 0.000 0.442 75 E N -0.286 119.818 120.200 -0.160 0.000 2.049 75 E HA -0.213 4.136 4.350 -0.001 0.000 0.198 75 E C 1.718 178.265 176.600 -0.088 0.000 1.007 75 E CA 1.391 57.695 56.400 -0.161 0.000 0.809 75 E CB -0.464 29.075 29.700 -0.268 0.000 0.749 75 E HN 0.328 nan 8.360 nan 0.000 0.450 76 L N -0.540 120.638 121.223 -0.075 0.000 2.261 76 L HA -0.063 4.276 4.340 -0.001 0.000 0.216 76 L C 1.772 178.641 176.870 -0.002 0.000 1.114 76 L CA 1.287 56.105 54.840 -0.037 0.000 0.777 76 L CB -0.012 42.027 42.059 -0.034 0.000 0.910 76 L HN 0.146 nan 8.230 nan 0.000 0.440 77 V N -1.599 118.329 119.914 0.024 0.000 3.432 77 V HA 0.137 4.256 4.120 -0.001 0.000 0.298 77 V C 0.434 176.575 176.094 0.078 0.000 1.464 77 V CA 0.120 62.477 62.300 0.096 0.000 1.046 77 V CB -0.050 31.867 31.823 0.157 0.000 0.887 77 V HN 0.400 nan 8.190 nan 0.000 0.441 78 D N 1.478 121.888 120.400 0.017 0.000 2.689 78 D HA -0.179 4.460 4.640 -0.001 0.000 0.237 78 D C 0.251 176.535 176.300 -0.027 0.000 1.148 78 D CA 0.828 54.815 54.000 -0.023 0.000 0.656 78 D CB -0.361 40.412 40.800 -0.044 0.000 1.050 78 D HN 0.545 nan 8.370 nan 0.000 0.426 79 A N 0.523 123.362 122.820 0.031 0.000 2.306 79 A HA 0.420 4.739 4.320 -0.001 0.000 0.314 79 A C 1.290 178.837 177.584 -0.061 0.000 1.164 79 A CA -0.349 51.725 52.037 0.061 0.000 0.822 79 A CB 1.254 20.403 19.000 0.247 0.000 1.130 79 A HN 0.302 nan 8.150 nan 0.000 0.496 80 R N 0.302 120.693 120.500 -0.181 0.000 2.096 80 R HA -0.055 4.285 4.340 -0.001 0.000 0.235 80 R C -0.645 175.343 176.300 -0.521 0.000 1.127 80 R CA 1.435 57.259 56.100 -0.460 0.000 0.968 80 R CB -0.084 29.740 30.300 -0.793 0.000 0.861 80 R HN 0.775 nan 8.270 nan 0.000 0.440 81 Y N -1.939 118.402 120.300 0.068 0.000 2.570 81 Y HA 0.592 5.141 4.550 -0.001 0.000 0.345 81 Y C 0.246 176.162 175.900 0.026 0.000 1.014 81 Y CA -1.069 57.061 58.100 0.051 0.000 1.063 81 Y CB 2.424 40.926 38.460 0.071 0.000 1.272 81 Y HN -0.041 nan 8.280 nan 0.000 0.477 82 G N 0.087 108.980 108.800 0.155 0.000 2.746 82 G HA2 0.724 4.683 3.960 -0.001 0.000 0.297 82 G HA3 0.724 4.683 3.960 -0.001 0.000 0.297 82 G C -1.977 172.824 174.900 -0.166 0.000 1.426 82 G CA -0.600 44.477 45.100 -0.038 0.000 0.989 82 G HN 0.825 nan 8.290 nan 0.000 0.520 83 A N 0.227 122.764 122.820 -0.471 0.000 2.569 83 A HA 0.954 5.273 4.320 -0.001 0.000 0.290 83 A C -1.799 175.424 177.584 -0.603 0.000 1.136 83 A CA -0.759 50.930 52.037 -0.579 0.000 0.710 83 A CB 2.180 20.829 19.000 -0.586 0.000 1.303 83 A HN 2.136 nan 8.150 nan 0.000 0.413 84 L N -0.081 120.947 121.223 -0.325 0.000 2.505 84 L HA 0.816 5.156 4.340 -0.001 0.000 0.266 84 L C -0.305 176.657 176.870 0.153 0.000 0.954 84 L CA 0.073 54.880 54.840 -0.054 0.000 0.852 84 L CB 1.558 43.590 42.059 -0.045 0.000 1.282 84 L HN 1.185 nan 8.230 nan 0.000 0.403 85 G N 3.276 112.302 108.800 0.377 0.000 2.452 85 G HA2 0.668 4.628 3.960 -0.001 0.000 0.324 85 G HA3 0.668 4.628 3.960 -0.001 0.000 0.324 85 G C -1.644 173.434 174.900 0.297 0.000 1.214 85 G CA -0.660 44.713 45.100 0.455 0.000 0.947 85 G HN 0.604 nan 8.290 nan 0.000 0.478 86 V N 2.388 122.454 119.914 0.254 0.000 2.487 86 V HA 0.525 4.645 4.120 -0.001 0.000 0.298 86 V C -0.063 176.160 176.094 0.215 0.000 1.028 86 V CA -0.828 61.608 62.300 0.227 0.000 0.860 86 V CB 1.693 33.635 31.823 0.199 0.000 0.991 86 V HN 0.766 nan 8.190 nan 0.000 0.427 87 R N 2.350 122.976 120.500 0.210 0.000 2.604 87 R HA 0.703 5.042 4.340 -0.001 0.000 0.287 87 R C 0.418 176.845 176.300 0.211 0.000 0.970 87 R CA -0.442 55.762 56.100 0.175 0.000 0.946 87 R CB 2.157 32.545 30.300 0.147 0.000 1.127 87 R HN 0.849 nan 8.270 nan 0.000 0.473 88 G N 0.276 109.156 108.800 0.134 0.000 2.543 88 G HA2 0.090 4.049 3.960 -0.001 0.000 0.267 88 G HA3 0.090 4.049 3.960 -0.001 0.000 0.267 88 G C 0.176 175.042 174.900 -0.056 0.000 1.406 88 G CA -0.415 44.744 45.100 0.097 0.000 1.048 88 G HN 0.670 nan 8.290 nan 0.000 0.548 89 Y N 0.031 120.404 120.300 0.121 0.000 2.421 89 Y HA -0.066 4.484 4.550 -0.001 0.000 0.292 89 Y C 2.369 178.112 175.900 -0.262 0.000 1.136 89 Y CA 1.144 59.220 58.100 -0.040 0.000 1.255 89 Y CB 0.283 38.763 38.460 0.034 0.000 0.991 89 Y HN 0.455 nan 8.280 nan 0.000 0.552 90 D N -1.756 118.619 120.400 -0.040 0.000 2.349 90 D HA -0.044 4.595 4.640 -0.001 0.000 0.214 90 D C -0.114 176.185 176.300 -0.000 0.000 1.063 90 D CA 0.331 54.321 54.000 -0.017 0.000 0.847 90 D CB -0.833 40.010 40.800 0.072 0.000 0.933 90 D HN 0.501 nan 8.370 nan 0.000 0.513 91 H N -1.443 117.687 119.070 0.100 0.000 3.395 91 H HA -0.167 4.388 4.556 -0.001 0.000 0.222 91 H C -0.140 175.222 175.328 0.057 0.000 1.099 91 H CA 1.167 57.257 56.048 0.071 0.000 1.182 91 H CB -1.705 28.087 29.762 0.051 0.000 1.188 91 H HN 0.232 nan 8.280 nan 0.000 0.317 92 R N 0.703 121.268 120.500 0.108 0.000 2.528 92 R HA 0.515 4.855 4.340 -0.001 0.000 0.271 92 R C 0.123 176.467 176.300 0.074 0.000 1.056 92 R CA -0.882 55.265 56.100 0.078 0.000 1.117 92 R CB 1.107 31.442 30.300 0.059 0.000 1.085 92 R HN 0.003 nan 8.270 nan 0.000 0.530 93 L N 1.219 122.483 121.223 0.068 0.000 2.426 93 L HA 0.035 4.374 4.340 -0.001 0.000 0.271 93 L C 1.106 178.026 176.870 0.082 0.000 1.169 93 L CA -0.149 54.749 54.840 0.097 0.000 0.836 93 L CB 0.977 43.099 42.059 0.104 0.000 1.112 93 L HN 0.499 nan 8.230 nan 0.000 0.465 94 V N 0.212 120.178 119.914 0.086 0.000 2.788 94 V HA 0.113 4.233 4.120 -0.001 0.000 0.241 94 V C 0.288 176.422 176.094 0.065 0.000 1.083 94 V CA 0.696 63.018 62.300 0.036 0.000 1.103 94 V CB 0.237 32.040 31.823 -0.033 0.000 0.800 94 V HN 0.699 nan 8.190 nan 0.000 0.476 95 E N -0.245 120.023 120.200 0.113 0.000 2.234 95 E HA 0.533 4.882 4.350 -0.001 0.000 0.266 95 E C -1.714 175.039 176.600 0.255 0.000 0.877 95 E CA -0.514 55.965 56.400 0.132 0.000 0.758 95 E CB 1.801 31.550 29.700 0.081 0.000 1.170 95 E HN 0.089 nan 8.360 nan 0.000 0.415 96 F N 5.012 125.008 119.950 0.077 0.000 2.612 96 F HA 0.542 5.068 4.527 -0.001 0.000 0.332 96 F C -1.706 174.157 175.800 0.105 0.000 1.167 96 F CA -0.782 57.290 58.000 0.119 0.000 0.970 96 F CB 0.888 39.982 39.000 0.156 0.000 1.234 96 F HN 0.260 nan 8.300 nan 0.000 0.453 97 V N 6.728 126.384 119.914 -0.429 0.000 2.715 97 V HA 0.620 4.739 4.120 -0.001 0.000 0.310 97 V C -1.217 174.479 176.094 -0.663 0.000 1.054 97 V CA -0.905 61.101 62.300 -0.491 0.000 0.928 97 V CB 1.897 33.553 31.823 -0.278 0.000 1.007 97 V HN 0.657 nan 8.190 nan 0.000 0.437 98 Y N 0.017 119.996 120.300 -0.536 0.000 2.552 98 Y HA 0.785 5.335 4.550 -0.001 0.000 0.337 98 Y C -0.960 174.818 175.900 -0.203 0.000 1.094 98 Y CA -0.967 56.874 58.100 -0.432 0.000 1.028 98 Y CB 1.632 39.790 38.460 -0.503 0.000 1.321 98 Y HN 0.505 nan 8.280 nan 0.000 0.456 99 E N 1.154 121.378 120.200 0.039 0.000 2.222 99 E HA 0.541 4.890 4.350 -0.001 0.000 0.267 99 E C 0.145 176.866 176.600 0.202 0.000 0.884 99 E CA -0.127 56.312 56.400 0.064 0.000 0.764 99 E CB 1.639 31.370 29.700 0.052 0.000 1.169 99 E HN 1.213 nan 8.360 nan 0.000 0.413 100 G N 2.975 111.885 108.800 0.184 0.000 2.192 100 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.193 100 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.193 100 G C -0.084 174.986 174.900 0.283 0.000 0.999 100 G CA -0.215 45.013 45.100 0.213 0.000 0.659 100 G HN 0.419 nan 8.290 nan 0.000 0.503 101 I N 1.997 122.710 120.570 0.239 0.000 2.569 101 I HA 0.409 4.578 4.170 -0.001 0.000 0.290 101 I C -0.446 175.772 176.117 0.169 0.000 1.088 101 I CA -0.937 60.462 61.300 0.166 0.000 1.047 101 I CB 1.972 40.000 38.000 0.048 0.000 1.237 101 I HN 0.256 nan 8.210 nan 0.000 0.421 102 D N 5.190 125.650 120.400 0.100 0.000 2.433 102 D HA 0.123 4.762 4.640 -0.001 0.000 0.255 102 D C 0.699 177.049 176.300 0.083 0.000 1.226 102 D CA -0.259 53.792 54.000 0.085 0.000 1.015 102 D CB 0.746 41.577 40.800 0.052 0.000 1.091 102 D HN 0.340 nan 8.370 nan 0.000 0.527 103 E N -0.373 119.869 120.200 0.070 0.000 2.153 103 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 103 E C 1.560 178.178 176.600 0.031 0.000 0.988 103 E CA 0.778 57.195 56.400 0.027 0.000 0.811 103 E CB -0.121 29.644 29.700 0.109 0.000 0.746 103 E HN 0.739 nan 8.360 nan 0.000 0.466 104 E N 0.495 120.748 120.200 0.088 0.000 2.038 104 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 104 E C 2.129 178.746 176.600 0.029 0.000 1.000 104 E CA 2.110 58.564 56.400 0.090 0.000 0.803 104 E CB -0.067 29.669 29.700 0.059 0.000 0.750 104 E HN 0.252 nan 8.360 nan 0.000 0.448 105 T N -0.128 114.423 114.554 -0.006 0.000 2.821 105 T HA -0.148 4.201 4.350 -0.001 0.000 0.267 105 T C 2.043 176.684 174.700 -0.099 0.000 1.046 105 T CA 1.076 63.151 62.100 -0.041 0.000 1.139 105 T CB -0.250 68.600 68.868 -0.029 0.000 0.871 105 T HN 0.052 nan 8.240 nan 0.000 0.454 106 R N 0.367 120.768 120.500 -0.166 0.000 2.094 106 R HA -0.176 4.163 4.340 -0.001 0.000 0.239 106 R C 2.308 178.460 176.300 -0.246 0.000 1.137 106 R CA 2.191 58.115 56.100 -0.292 0.000 0.943 106 R CB -0.989 29.108 30.300 -0.337 0.000 0.850 106 R HN 0.625 nan 8.270 nan 0.000 0.433 107 H N 0.410 119.475 119.070 -0.009 0.000 2.421 107 H HA -0.093 4.462 4.556 -0.001 0.000 0.298 107 H C 2.234 177.537 175.328 -0.042 0.000 1.087 107 H CA 1.256 57.298 56.048 -0.011 0.000 1.330 107 H CB -0.210 29.551 29.762 -0.002 0.000 1.388 107 H HN 0.223 nan 8.280 nan 0.000 0.526 108 L N 0.181 121.408 121.223 0.006 0.000 2.093 108 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 108 L C 2.466 179.312 176.870 -0.040 0.000 1.085 108 L CA 0.682 55.448 54.840 -0.123 0.000 0.755 108 L CB -0.257 41.663 42.059 -0.231 0.000 0.904 108 L HN 0.164 nan 8.230 nan 0.000 0.435 109 I N -0.961 119.624 120.570 0.025 0.000 2.226 109 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 109 I C 1.755 177.927 176.117 0.091 0.000 1.100 109 I CA 1.083 62.440 61.300 0.096 0.000 1.374 109 I CB -0.667 37.342 38.000 0.016 0.000 1.057 109 I HN 0.500 nan 8.210 nan 0.000 0.413 110 G N 0.107 108.940 108.800 0.054 0.000 2.742 110 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.255 110 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.255 110 G C 0.134 175.062 174.900 0.047 0.000 1.322 110 G CA -0.034 45.105 45.100 0.064 0.000 0.967 110 G HN 0.292 nan 8.290 nan 0.000 0.556 111 S N 1.210 116.933 115.700 0.038 0.000 2.568 111 S HA 0.470 4.940 4.470 -0.001 0.000 0.282 111 S C 0.924 175.511 174.600 -0.022 0.000 1.338 111 S CA -0.158 58.050 58.200 0.013 0.000 1.045 111 S CB 0.670 63.874 63.200 0.008 0.000 0.873 111 S HN 0.616 nan 8.310 nan 0.000 0.516 112 L N 3.653 124.838 121.223 -0.064 0.000 2.464 112 L HA 0.261 4.600 4.340 -0.001 0.000 0.264 112 L C -1.521 175.234 176.870 -0.191 0.000 1.199 112 L CA -1.631 53.094 54.840 -0.191 0.000 0.818 112 L CB -0.238 41.698 42.059 -0.206 0.000 1.102 112 L HN 0.453 nan 8.230 nan 0.000 0.473 113 P HA 0.064 nan 4.420 nan 0.000 0.272 113 P C -0.445 176.783 177.300 -0.120 0.000 1.230 113 P CA -0.238 62.769 63.100 -0.154 0.000 0.788 113 P CB 0.713 32.339 31.700 -0.123 0.000 0.949 114 E N 0.175 120.330 120.200 -0.075 0.000 2.478 114 E HA 0.162 4.511 4.350 -0.001 0.000 0.194 114 E C 0.951 177.525 176.600 -0.043 0.000 1.045 114 E CA 0.308 56.677 56.400 -0.051 0.000 0.868 114 E CB -0.346 29.328 29.700 -0.043 0.000 0.885 114 E HN 0.809 nan 8.360 nan 0.000 0.505 115 G N 2.435 111.201 108.800 -0.058 0.000 2.333 115 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.296 115 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.296 115 G C 0.602 175.452 174.900 -0.082 0.000 1.059 115 G CA 0.831 45.894 45.100 -0.062 0.000 1.050 115 G HN 0.301 nan 8.290 nan 0.000 0.508 116 R N -0.708 119.730 120.500 -0.103 0.000 2.237 116 R HA 0.389 4.728 4.340 -0.001 0.000 0.195 116 R C 1.783 178.009 176.300 -0.124 0.000 0.956 116 R CA 1.663 57.701 56.100 -0.102 0.000 1.029 116 R CB -0.002 30.241 30.300 -0.095 0.000 0.972 116 R HN 0.573 nan 8.270 nan 0.000 0.493 117 G N -0.709 107.990 108.800 -0.168 0.000 3.387 117 G HA2 0.107 4.066 3.960 -0.001 0.000 0.194 117 G HA3 0.107 4.066 3.960 -0.001 0.000 0.194 117 G C 0.694 175.432 174.900 -0.269 0.000 1.417 117 G CA 0.101 45.081 45.100 -0.199 0.000 0.777 117 G HN -0.043 nan 8.290 nan 0.000 0.721 118 V N 0.873 120.535 119.914 -0.419 0.000 2.370 118 V HA -0.198 3.921 4.120 -0.001 0.000 0.252 118 V C 2.993 178.828 176.094 -0.432 0.000 1.068 118 V CA 1.891 63.809 62.300 -0.637 0.000 1.061 118 V CB -0.711 30.543 31.823 -0.947 0.000 0.656 118 V HN 0.368 nan 8.190 nan 0.000 0.455 119 L N 0.565 121.582 121.223 -0.344 0.000 2.141 119 L HA -0.025 4.314 4.340 -0.001 0.000 0.209 119 L C 2.449 179.239 176.870 -0.133 0.000 1.094 119 L CA 1.926 56.629 54.840 -0.229 0.000 0.763 119 L CB -0.879 41.023 42.059 -0.261 0.000 0.908 119 L HN 0.410 nan 8.230 nan 0.000 0.437 120 G N -1.570 107.151 108.800 -0.133 0.000 2.712 120 G HA2 0.016 3.976 3.960 -0.001 0.000 0.212 120 G HA3 0.016 3.976 3.960 -0.001 0.000 0.212 120 G C 1.660 176.514 174.900 -0.076 0.000 1.142 120 G CA 0.583 45.630 45.100 -0.087 0.000 0.789 120 G HN 0.414 nan 8.290 nan 0.000 0.535 121 A N 0.709 123.467 122.820 -0.103 0.000 1.897 121 A HA 0.193 4.512 4.320 -0.001 0.000 0.215 121 A C 2.269 179.831 177.584 -0.036 0.000 1.181 121 A CA 0.675 52.677 52.037 -0.058 0.000 0.620 121 A CB -0.344 18.610 19.000 -0.076 0.000 0.821 121 A HN 0.319 nan 8.150 nan 0.000 0.443 122 L N -0.747 120.446 121.223 -0.050 0.000 2.191 122 L HA -0.139 4.200 4.340 -0.001 0.000 0.212 122 L C 2.301 179.172 176.870 0.002 0.000 1.103 122 L CA 1.056 55.894 54.840 -0.004 0.000 0.769 122 L CB -0.233 41.838 42.059 0.020 0.000 0.908 122 L HN 0.414 nan 8.230 nan 0.000 0.438 123 I N -0.861 119.704 120.570 -0.008 0.000 2.731 123 I HA -0.134 4.035 4.170 -0.001 0.000 0.260 123 I C 2.964 179.075 176.117 -0.010 0.000 1.138 123 I CA 0.883 62.183 61.300 -0.001 0.000 1.461 123 I CB -0.250 37.758 38.000 0.013 0.000 1.128 123 I HN 0.232 nan 8.210 nan 0.000 0.438 124 E N 1.076 121.266 120.200 -0.017 0.000 2.031 124 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 124 E C 0.951 177.545 176.600 -0.011 0.000 0.994 124 E CA 1.078 57.468 56.400 -0.017 0.000 0.800 124 E CB -0.377 29.311 29.700 -0.020 0.000 0.752 124 E HN 0.521 nan 8.360 nan 0.000 0.447 125 E N 0.104 120.302 120.200 -0.004 0.000 2.141 125 E HA 0.277 4.626 4.350 -0.001 0.000 0.259 125 E C -2.120 174.482 176.600 0.004 0.000 0.883 125 E CA -1.918 54.483 56.400 0.002 0.000 0.744 125 E CB 2.108 31.817 29.700 0.014 0.000 1.150 125 E HN -0.062 nan 8.360 nan 0.000 0.420 126 P HA -0.305 nan 4.420 nan 0.000 0.161 126 P C -0.272 177.028 177.300 0.000 0.000 1.081 126 P CA 1.646 64.739 63.100 -0.011 0.000 0.577 126 P CB -0.115 31.573 31.700 -0.019 0.000 0.482 127 K N -0.199 120.210 120.400 0.014 0.000 2.138 127 K HA 0.401 4.720 4.320 -0.001 0.000 0.263 127 K C -2.783 173.837 176.600 0.033 0.000 0.965 127 K CA -2.340 53.961 56.287 0.024 0.000 0.868 127 K CB 1.340 33.860 32.500 0.034 0.000 1.083 127 K HN -0.224 nan 8.250 nan 0.000 0.443 128 P HA 0.181 nan 4.420 nan 0.000 0.271 128 P C -0.788 176.554 177.300 0.070 0.000 1.218 128 P CA -0.033 63.088 63.100 0.035 0.000 0.780 128 P CB 0.540 32.249 31.700 0.016 0.000 0.901 129 I N 3.050 123.686 120.570 0.109 0.000 2.406 129 I HA 0.436 4.605 4.170 -0.001 0.000 0.290 129 I C 0.516 176.758 176.117 0.208 0.000 0.999 129 I CA -0.541 60.870 61.300 0.185 0.000 1.124 129 I CB 1.661 39.798 38.000 0.228 0.000 1.289 129 I HN 0.135 nan 8.210 nan 0.000 0.441 130 R N 7.376 127.988 120.500 0.188 0.000 2.468 130 R HA 0.653 4.992 4.340 -0.001 0.000 0.302 130 R C -1.818 174.618 176.300 0.226 0.000 1.041 130 R CA -0.562 55.642 56.100 0.174 0.000 0.899 130 R CB 1.455 31.823 30.300 0.114 0.000 1.167 130 R HN 0.608 nan 8.270 nan 0.000 0.483 131 L N 2.891 124.297 121.223 0.306 0.000 2.408 131 L HA 0.357 4.696 4.340 -0.001 0.000 0.268 131 L C 0.156 177.199 176.870 0.288 0.000 0.986 131 L CA -0.725 54.277 54.840 0.270 0.000 0.820 131 L CB 2.400 44.618 42.059 0.265 0.000 1.303 131 L HN 0.483 nan 8.230 nan 0.000 0.411 132 D N 0.112 120.633 120.400 0.202 0.000 2.277 132 D HA -0.003 4.636 4.640 -0.001 0.000 0.208 132 D C -0.058 176.338 176.300 0.159 0.000 0.962 132 D CA 1.166 55.266 54.000 0.167 0.000 0.865 132 D CB 0.374 41.239 40.800 0.109 0.000 0.939 132 D HN 0.330 nan 8.370 nan 0.000 0.510 133 D N -0.652 119.840 120.400 0.154 0.000 2.764 133 D HA 0.079 4.718 4.640 -0.001 0.000 0.227 133 D C 0.785 177.157 176.300 0.119 0.000 1.347 133 D CA -0.394 53.689 54.000 0.139 0.000 0.953 133 D CB 1.277 42.135 40.800 0.097 0.000 1.476 133 D HN -0.175 nan 8.370 nan 0.000 0.585 134 I N 1.590 122.231 120.570 0.119 0.000 2.614 134 I HA -0.103 4.066 4.170 -0.001 0.000 0.258 134 I C 2.195 178.293 176.117 -0.033 0.000 1.189 134 I CA 0.758 62.060 61.300 0.003 0.000 1.462 134 I CB -0.651 37.297 38.000 -0.086 0.000 1.092 134 I HN 0.270 nan 8.210 nan 0.000 0.442 135 S N 2.280 117.979 115.700 -0.003 0.000 2.515 135 S HA -0.131 4.338 4.470 -0.001 0.000 0.231 135 S C 2.021 176.616 174.600 -0.007 0.000 0.987 135 S CA 0.549 58.730 58.200 -0.031 0.000 0.936 135 S CB -0.690 62.502 63.200 -0.012 0.000 0.766 135 S HN 0.729 nan 8.310 nan 0.000 0.528 136 R N 0.342 120.856 120.500 0.023 0.000 2.299 136 R HA 0.174 4.513 4.340 -0.001 0.000 0.197 136 R C 0.395 176.701 176.300 0.010 0.000 0.971 136 R CA 0.117 56.227 56.100 0.017 0.000 1.030 136 R CB -0.622 29.696 30.300 0.029 0.000 0.932 136 R HN 0.574 nan 8.270 nan 0.000 0.477 137 H N 2.218 121.245 119.070 -0.071 0.000 2.620 137 H HA 0.184 4.740 4.556 -0.001 0.000 0.313 137 H C -1.458 173.810 175.328 -0.099 0.000 1.075 137 H CA -1.901 54.094 56.048 -0.089 0.000 1.397 137 H CB 1.567 31.248 29.762 -0.135 0.000 1.446 137 H HN -0.140 nan 8.280 nan 0.000 0.493 138 P HA -0.285 nan 4.420 nan 0.000 0.218 138 P C 0.646 177.967 177.300 0.034 0.000 1.154 138 P CA 2.045 65.106 63.100 -0.064 0.000 0.872 138 P CB 0.143 31.757 31.700 -0.143 0.000 0.790 139 A N -0.524 122.425 122.820 0.214 0.000 2.275 139 A HA 0.145 4.464 4.320 -0.001 0.000 0.212 139 A C 1.091 178.634 177.584 -0.068 0.000 1.201 139 A CA 0.126 52.203 52.037 0.066 0.000 0.843 139 A CB -0.899 18.138 19.000 0.063 0.000 0.873 139 A HN 0.347 nan 8.150 nan 0.000 0.492 140 S N -0.068 115.585 115.700 -0.079 0.000 2.558 140 S HA 0.251 4.721 4.470 -0.001 0.000 0.288 140 S C 0.815 175.294 174.600 -0.202 0.000 1.318 140 S CA 0.158 58.232 58.200 -0.210 0.000 1.056 140 S CB 1.214 64.288 63.200 -0.211 0.000 0.853 140 S HN 1.090 nan 8.310 nan 0.000 0.505 141 V N -0.826 118.925 119.914 -0.272 0.000 3.548 141 V HA 0.635 4.754 4.120 -0.001 0.000 0.279 141 V C 1.115 177.029 176.094 -0.300 0.000 1.446 141 V CA 0.270 62.429 62.300 -0.234 0.000 1.023 141 V CB -1.249 30.457 31.823 -0.195 0.000 0.820 141 V HN 1.784 nan 8.190 nan 0.000 0.438 142 G N 1.023 109.529 108.800 -0.491 0.000 2.741 142 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.222 142 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.222 142 G C -0.794 173.683 174.900 -0.706 0.000 1.364 142 G CA -0.038 44.649 45.100 -0.689 0.000 0.866 142 G HN 0.594 nan 8.290 nan 0.000 0.555 143 F N 1.284 121.122 119.950 -0.187 0.000 2.522 143 F HA 0.653 5.180 4.527 -0.001 0.000 0.324 143 F C -0.952 174.753 175.800 -0.158 0.000 1.077 143 F CA -1.446 56.379 58.000 -0.292 0.000 0.944 143 F CB 1.900 40.671 39.000 -0.382 0.000 1.175 143 F HN 0.538 nan 8.300 nan 0.000 0.468 144 P HA 0.258 nan 4.420 nan 0.000 0.276 144 P C -0.664 176.680 177.300 0.073 0.000 1.252 144 P CA -0.462 62.672 63.100 0.058 0.000 0.802 144 P CB 1.143 32.891 31.700 0.081 0.000 1.035 145 L N 1.139 122.355 121.223 -0.013 0.000 2.483 145 L HA -0.041 4.299 4.340 -0.001 0.000 0.276 145 L C 1.139 177.899 176.870 -0.184 0.000 1.213 145 L CA 0.407 55.127 54.840 -0.199 0.000 0.843 145 L CB -0.589 41.240 42.059 -0.383 0.000 1.107 145 L HN 0.732 nan 8.230 nan 0.000 0.487 146 H N -1.706 117.402 119.070 0.063 0.000 4.291 146 H HA -0.214 4.342 4.556 -0.001 0.000 0.127 146 H C 0.453 175.795 175.328 0.023 0.000 0.703 146 H CA 1.077 57.146 56.048 0.035 0.000 1.250 146 H CB -1.174 28.602 29.762 0.024 0.000 0.705 146 H HN 0.658 nan 8.280 nan 0.000 0.553 147 H N 3.719 122.797 119.070 0.014 0.000 2.803 147 H HA 0.155 4.710 4.556 -0.001 0.000 0.330 147 H C -2.284 172.925 175.328 -0.197 0.000 1.057 147 H CA -1.459 54.542 56.048 -0.079 0.000 1.458 147 H CB 0.793 30.541 29.762 -0.024 0.000 1.470 147 H HN 0.194 nan 8.280 nan 0.000 0.560 148 P HA 0.174 nan 4.420 nan 0.000 0.278 148 P C -2.736 174.394 177.300 -0.284 0.000 1.238 148 P CA -1.609 61.379 63.100 -0.187 0.000 0.794 148 P CB 0.062 31.640 31.700 -0.203 0.000 0.955 149 P HA 0.182 nan 4.420 nan 0.000 0.268 149 P C -0.665 176.538 177.300 -0.163 0.000 1.205 149 P CA 0.522 63.481 63.100 -0.236 0.000 0.771 149 P CB 0.385 32.070 31.700 -0.026 0.000 0.858 150 M N 2.201 121.712 119.600 -0.148 0.000 2.371 150 M HA 0.417 4.896 4.480 -0.001 0.000 0.287 150 M C 0.758 177.221 176.300 0.272 0.000 1.149 150 M CA -0.573 54.801 55.300 0.123 0.000 0.929 150 M CB 3.319 36.019 32.600 0.167 0.000 1.683 150 M HN 0.167 nan 8.290 nan 0.000 0.470 151 R N -0.361 120.293 120.500 0.257 0.000 2.125 151 R HA 0.194 4.533 4.340 -0.001 0.000 0.195 151 R C 0.315 176.797 176.300 0.304 0.000 1.138 151 R CA 0.528 56.780 56.100 0.253 0.000 1.123 151 R CB -0.101 30.303 30.300 0.174 0.000 1.049 151 R HN 0.795 nan 8.270 nan 0.000 0.503 152 T N 0.150 114.883 114.554 0.300 0.000 2.916 152 T HA 0.286 4.635 4.350 -0.001 0.000 0.303 152 T C -0.430 174.690 174.700 0.701 0.000 1.025 152 T CA -0.166 62.178 62.100 0.407 0.000 1.142 152 T CB 0.688 69.662 68.868 0.176 0.000 0.947 152 T HN 0.124 nan 8.240 nan 0.000 0.544 153 F N 3.014 123.263 119.950 0.498 0.000 2.581 153 F HA 0.645 5.171 4.527 -0.001 0.000 0.311 153 F C -1.606 174.144 175.800 -0.083 0.000 1.113 153 F CA -1.402 56.744 58.000 0.243 0.000 0.935 153 F CB 1.592 40.689 39.000 0.162 0.000 1.232 153 F HN 0.668 nan 8.300 nan 0.000 0.445 154 L N 5.972 126.567 121.223 -1.048 0.000 2.446 154 L HA 0.767 5.106 4.340 -0.001 0.000 0.268 154 L C -1.119 175.156 176.870 -0.992 0.000 0.975 154 L CA -0.309 53.949 54.840 -0.969 0.000 0.848 154 L CB 1.360 42.601 42.059 -1.363 0.000 1.225 154 L HN 0.863 nan 8.230 nan 0.000 0.410 155 G N 3.914 112.327 108.800 -0.645 0.000 2.591 155 G HA2 0.648 4.607 3.960 -0.001 0.000 0.306 155 G HA3 0.648 4.607 3.960 -0.001 0.000 0.306 155 G C -1.335 173.533 174.900 -0.052 0.000 1.334 155 G CA -0.473 44.434 45.100 -0.321 0.000 0.981 155 G HN 0.527 nan 8.290 nan 0.000 0.491 156 V N -0.738 119.170 119.914 -0.010 0.000 2.962 156 V HA 0.861 4.980 4.120 -0.001 0.000 0.313 156 V C -2.649 173.474 176.094 0.048 0.000 1.099 156 V CA -2.875 59.432 62.300 0.012 0.000 0.971 156 V CB 2.464 34.278 31.823 -0.015 0.000 1.028 156 V HN 0.629 nan 8.190 nan 0.000 0.430 157 P HA 0.181 nan 4.420 nan 0.000 0.271 157 P C -0.433 176.883 177.300 0.027 0.000 1.216 157 P CA 0.083 63.202 63.100 0.031 0.000 0.776 157 P CB 1.275 32.974 31.700 -0.003 0.000 0.881 158 V N 5.191 125.134 119.914 0.049 0.000 2.353 158 V HA 0.304 4.423 4.120 -0.001 0.000 0.264 158 V C 0.936 177.017 176.094 -0.022 0.000 1.049 158 V CA 0.001 62.342 62.300 0.069 0.000 0.896 158 V CB -0.377 31.539 31.823 0.155 0.000 1.025 158 V HN 0.674 nan 8.190 nan 0.000 0.475 159 R N 5.097 125.552 120.500 -0.074 0.000 2.707 159 R HA 0.832 5.171 4.340 -0.001 0.000 0.272 159 R C -1.838 174.359 176.300 -0.172 0.000 1.011 159 R CA -0.925 55.023 56.100 -0.254 0.000 0.893 159 R CB 2.282 32.449 30.300 -0.223 0.000 1.233 159 R HN 0.449 nan 8.270 nan 0.000 0.464 160 I N 1.951 122.356 120.570 -0.274 0.000 2.802 160 I HA 0.411 4.580 4.170 -0.001 0.000 0.298 160 I C 0.331 176.372 176.117 -0.125 0.000 1.176 160 I CA -1.141 60.095 61.300 -0.106 0.000 1.025 160 I CB 2.303 40.327 38.000 0.040 0.000 1.243 160 I HN 0.856 nan 8.210 nan 0.000 0.424 161 R N 2.376 122.841 120.500 -0.058 0.000 3.682 161 R HA -0.239 4.100 4.340 -0.001 0.000 0.519 161 R C -0.234 176.017 176.300 -0.081 0.000 0.241 161 R CA 1.918 57.989 56.100 -0.049 0.000 1.619 161 R CB -0.762 29.524 30.300 -0.023 0.000 0.923 161 R HN 0.679 nan 8.270 nan 0.000 0.598 162 D N 1.174 121.527 120.400 -0.080 0.000 2.463 162 D HA 0.106 4.746 4.640 -0.001 0.000 0.224 162 D C -0.459 175.759 176.300 -0.136 0.000 1.174 162 D CA 0.134 54.081 54.000 -0.088 0.000 0.829 162 D CB 0.370 41.140 40.800 -0.050 0.000 0.993 162 D HN 0.167 nan 8.370 nan 0.000 0.497 163 E N 0.722 120.788 120.200 -0.223 0.000 2.175 163 E HA 0.315 4.665 4.350 -0.001 0.000 0.278 163 E C -0.951 175.280 176.600 -0.616 0.000 0.969 163 E CA -0.552 55.623 56.400 -0.375 0.000 0.796 163 E CB 1.685 31.164 29.700 -0.367 0.000 1.104 163 E HN -0.245 nan 8.360 nan 0.000 0.395 164 V N 6.197 125.801 119.914 -0.517 0.000 2.495 164 V HA 0.310 4.429 4.120 -0.001 0.000 0.298 164 V C 0.252 176.092 176.094 -0.423 0.000 1.031 164 V CA -0.311 61.717 62.300 -0.452 0.000 0.871 164 V CB 1.292 33.001 31.823 -0.189 0.000 0.988 164 V HN 0.804 nan 8.190 nan 0.000 0.432 165 F N 1.998 121.865 119.950 -0.139 0.000 2.622 165 F HA 0.558 5.084 4.527 -0.001 0.000 0.288 165 F C 1.466 177.241 175.800 -0.042 0.000 1.120 165 F CA 0.626 58.518 58.000 -0.180 0.000 1.423 165 F CB 0.978 39.922 39.000 -0.094 0.000 1.127 165 F HN 0.745 nan 8.300 nan 0.000 0.588 166 G N 0.286 109.185 108.800 0.166 0.000 2.455 166 G HA2 0.148 4.107 3.960 -0.001 0.000 0.223 166 G HA3 0.148 4.107 3.960 -0.001 0.000 0.223 166 G C -2.022 172.973 174.900 0.158 0.000 1.226 166 G CA -0.824 44.380 45.100 0.172 0.000 0.948 166 G HN 0.121 nan 8.290 nan 0.000 0.478 167 N N -0.868 117.963 118.700 0.218 0.000 2.610 167 N HA 0.606 5.345 4.740 -0.001 0.000 0.264 167 N C -1.646 174.043 175.510 0.298 0.000 1.348 167 N CA -0.831 52.362 53.050 0.239 0.000 0.819 167 N CB 2.933 41.559 38.487 0.231 0.000 1.521 167 N HN 0.586 nan 8.380 nan 0.000 0.497 168 L N 1.758 123.123 121.223 0.237 0.000 2.356 168 L HA 0.540 4.879 4.340 -0.001 0.000 0.277 168 L C -1.763 175.192 176.870 0.141 0.000 0.996 168 L CA -0.708 54.201 54.840 0.115 0.000 0.822 168 L CB 0.985 43.056 42.059 0.021 0.000 1.256 168 L HN 0.797 nan 8.230 nan 0.000 0.413 169 Y N 3.181 123.421 120.300 -0.100 0.000 2.544 169 Y HA 0.733 5.282 4.550 -0.001 0.000 0.342 169 Y C -1.716 174.040 175.900 -0.240 0.000 1.062 169 Y CA -1.399 56.527 58.100 -0.290 0.000 1.023 169 Y CB 1.409 39.673 38.460 -0.326 0.000 1.308 169 Y HN 0.285 nan 8.280 nan 0.000 0.457 170 L N 2.800 123.839 121.223 -0.307 0.000 2.362 170 L HA 0.859 5.198 4.340 -0.001 0.000 0.271 170 L C -0.027 176.830 176.870 -0.021 0.000 1.002 170 L CA -0.425 54.319 54.840 -0.160 0.000 0.818 170 L CB 2.510 44.451 42.059 -0.197 0.000 1.298 170 L HN 0.987 nan 8.230 nan 0.000 0.420 171 T N -2.271 112.492 114.554 0.349 0.000 2.883 171 T HA 0.613 4.962 4.350 -0.001 0.000 0.296 171 T C -0.572 174.435 174.700 0.512 0.000 1.117 171 T CA -0.700 61.733 62.100 0.556 0.000 1.006 171 T CB 1.865 71.062 68.868 0.549 0.000 1.191 171 T HN 0.486 nan 8.240 nan 0.000 0.508 172 E N 0.160 120.593 120.200 0.388 0.000 2.230 172 E HA -0.158 4.191 4.350 -0.001 0.000 0.206 172 E C -0.138 176.439 176.600 -0.038 0.000 1.309 172 E CA 0.456 56.944 56.400 0.147 0.000 0.697 172 E CB -1.021 28.780 29.700 0.168 0.000 1.146 172 E HN 0.789 nan 8.360 nan 0.000 0.363 173 K N 0.024 120.256 120.400 -0.280 0.000 2.550 173 K HA 0.107 4.427 4.320 -0.001 0.000 0.280 173 K C 0.475 176.937 176.600 -0.230 0.000 0.987 173 K CA 0.728 56.762 56.287 -0.422 0.000 1.048 173 K CB 0.359 32.311 32.500 -0.914 0.000 0.879 173 K HN 0.331 nan 8.250 nan 0.000 0.491 174 A N 5.159 127.880 122.820 -0.165 0.000 2.567 174 A HA -0.009 4.311 4.320 -0.001 0.000 0.240 174 A C -0.386 177.134 177.584 -0.105 0.000 1.053 174 A CA 0.354 52.322 52.037 -0.115 0.000 0.755 174 A CB -0.073 18.874 19.000 -0.089 0.000 0.978 174 A HN 0.992 nan 8.150 nan 0.000 0.507 175 D N 0.608 120.962 120.400 -0.077 0.000 10.966 175 D HA -0.176 4.463 4.640 -0.001 0.000 0.353 175 D C 1.043 177.301 176.300 -0.070 0.000 3.066 175 D CA 1.388 55.353 54.000 -0.059 0.000 2.617 175 D CB -0.381 40.389 40.800 -0.049 0.000 1.123 175 D HN 1.027 nan 8.370 nan 0.000 0.918 176 G N 1.454 110.228 108.800 -0.045 0.000 2.842 176 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.203 176 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.203 176 G C 0.779 175.644 174.900 -0.058 0.000 1.172 176 G CA 0.391 45.468 45.100 -0.038 0.000 0.843 176 G HN 0.389 nan 8.290 nan 0.000 0.516 177 Q N 0.792 120.540 119.800 -0.087 0.000 2.333 177 Q HA 0.044 4.383 4.340 -0.001 0.000 0.299 177 Q C -1.915 173.991 176.000 -0.157 0.000 1.067 177 Q CA -0.785 54.957 55.803 -0.102 0.000 0.943 177 Q CB 0.828 29.500 28.738 -0.110 0.000 1.233 177 Q HN 0.236 nan 8.270 nan 0.000 0.401 178 P HA 0.071 nan 4.420 nan 0.000 0.276 178 P C -0.813 176.419 177.300 -0.113 0.000 1.244 178 P CA -0.112 62.952 63.100 -0.059 0.000 0.801 178 P CB 0.416 32.134 31.700 0.030 0.000 1.006 179 F N 0.444 120.422 119.950 0.047 0.000 2.529 179 F HA 0.108 4.634 4.527 -0.001 0.000 0.365 179 F C 1.818 177.635 175.800 0.029 0.000 1.102 179 F CA 0.496 58.515 58.000 0.032 0.000 1.271 179 F CB 0.207 39.224 39.000 0.030 0.000 1.120 179 F HN 0.258 nan 8.300 nan 0.000 0.579 180 S N 1.269 117.083 115.700 0.189 0.000 2.693 180 S HA 0.135 4.604 4.470 -0.001 0.000 0.276 180 S C 0.895 175.561 174.600 0.109 0.000 1.192 180 S CA -0.798 57.471 58.200 0.116 0.000 0.994 180 S CB 1.315 64.558 63.200 0.072 0.000 1.012 180 S HN 0.756 nan 8.310 nan 0.000 0.550 181 D N 0.326 120.770 120.400 0.073 0.000 2.178 181 D HA -0.150 4.489 4.640 -0.001 0.000 0.201 181 D C 0.987 177.313 176.300 0.044 0.000 0.980 181 D CA 1.157 55.189 54.000 0.054 0.000 0.842 181 D CB -0.193 40.631 40.800 0.041 0.000 0.948 181 D HN 0.607 nan 8.370 nan 0.000 0.472 182 D N 0.866 121.291 120.400 0.043 0.000 2.133 182 D HA -0.185 4.454 4.640 -0.001 0.000 0.192 182 D C 1.515 177.840 176.300 0.042 0.000 1.001 182 D CA 1.074 55.095 54.000 0.035 0.000 0.844 182 D CB -0.160 40.660 40.800 0.032 0.000 0.944 182 D HN 0.299 nan 8.370 nan 0.000 0.447 183 D N 0.507 120.949 120.400 0.070 0.000 2.117 183 D HA -0.123 4.516 4.640 -0.001 0.000 0.198 183 D C 1.931 178.256 176.300 0.041 0.000 0.982 183 D CA 0.588 54.643 54.000 0.091 0.000 0.828 183 D CB -0.345 40.584 40.800 0.215 0.000 0.967 183 D HN 0.376 nan 8.370 nan 0.000 0.464 184 E N 0.331 120.550 120.200 0.032 0.000 2.118 184 E HA -0.148 4.201 4.350 -0.001 0.000 0.195 184 E C 1.950 178.545 176.600 -0.008 0.000 0.992 184 E CA 0.767 57.164 56.400 -0.006 0.000 0.804 184 E CB 0.199 29.907 29.700 0.013 0.000 0.741 184 E HN 0.018 nan 8.360 nan 0.000 0.458 185 V N 0.784 120.701 119.914 0.005 0.000 2.591 185 V HA -0.188 3.932 4.120 -0.001 0.000 0.249 185 V C 2.248 178.341 176.094 -0.001 0.000 1.053 185 V CA 1.055 63.357 62.300 0.004 0.000 1.068 185 V CB -0.214 31.614 31.823 0.009 0.000 0.689 185 V HN 0.304 nan 8.190 nan 0.000 0.462 186 L N -0.659 120.564 121.223 -0.000 0.000 2.056 186 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 186 L C 2.413 179.274 176.870 -0.016 0.000 1.078 186 L CA 1.051 55.888 54.840 -0.005 0.000 0.749 186 L CB -0.569 41.491 42.059 0.000 0.000 0.901 186 L HN 0.174 nan 8.230 nan 0.000 0.433 187 V N -0.589 119.308 119.914 -0.028 0.000 2.515 187 V HA -0.262 3.858 4.120 -0.001 0.000 0.250 187 V C 2.403 178.478 176.094 -0.032 0.000 1.058 187 V CA 1.496 63.768 62.300 -0.047 0.000 1.064 187 V CB -0.520 31.247 31.823 -0.093 0.000 0.675 187 V HN 0.485 nan 8.190 nan 0.000 0.461 188 Q N -0.084 119.702 119.800 -0.022 0.000 2.079 188 Q HA -0.138 4.201 4.340 -0.001 0.000 0.200 188 Q C 2.495 178.492 176.000 -0.005 0.000 0.974 188 Q CA 1.668 57.464 55.803 -0.012 0.000 0.840 188 Q CB -0.401 28.332 28.738 -0.007 0.000 0.898 188 Q HN 0.663 nan 8.270 nan 0.000 0.430 189 A N 1.098 123.915 122.820 -0.005 0.000 1.883 189 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 189 A C 2.073 179.658 177.584 0.001 0.000 1.186 189 A CA 1.274 53.311 52.037 -0.001 0.000 0.624 189 A CB -0.779 18.220 19.000 -0.001 0.000 0.822 189 A HN 0.297 nan 8.150 nan 0.000 0.444 190 L N -1.008 120.212 121.223 -0.005 0.000 2.141 190 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 190 L C 3.011 179.885 176.870 0.007 0.000 1.094 190 L CA 0.906 55.744 54.840 -0.003 0.000 0.763 190 L CB -0.457 41.592 42.059 -0.016 0.000 0.908 190 L HN 0.454 nan 8.230 nan 0.000 0.437 191 A N -0.164 122.661 122.820 0.008 0.000 2.014 191 A HA -0.045 4.274 4.320 -0.001 0.000 0.218 191 A C 2.491 180.097 177.584 0.037 0.000 1.163 191 A CA 1.404 53.456 52.037 0.025 0.000 0.652 191 A CB -0.426 18.586 19.000 0.019 0.000 0.808 191 A HN 0.384 nan 8.150 nan 0.000 0.449 192 A N 0.010 122.845 122.820 0.025 0.000 1.872 192 A HA 0.250 4.569 4.320 -0.001 0.000 0.214 192 A C 2.495 180.105 177.584 0.044 0.000 1.187 192 A CA 1.723 53.778 52.037 0.031 0.000 0.614 192 A CB -1.027 17.983 19.000 0.017 0.000 0.826 192 A HN 0.992 nan 8.150 nan 0.000 0.442 193 A N 0.076 122.916 122.820 0.033 0.000 1.917 193 A HA 0.071 4.391 4.320 -0.001 0.000 0.219 193 A C 2.476 180.088 177.584 0.048 0.000 1.182 193 A CA 2.293 54.350 52.037 0.034 0.000 0.633 193 A CB -1.009 18.002 19.000 0.019 0.000 0.819 193 A HN 1.094 nan 8.150 nan 0.000 0.448 194 A N -0.658 122.195 122.820 0.054 0.000 1.969 194 A HA 0.157 4.477 4.320 -0.001 0.000 0.218 194 A C 2.377 180.042 177.584 0.135 0.000 1.169 194 A CA 1.808 53.889 52.037 0.074 0.000 0.635 194 A CB -1.275 17.767 19.000 0.069 0.000 0.810 194 A HN 0.736 nan 8.150 nan 0.000 0.445 195 G N 0.175 109.072 108.800 0.161 0.000 2.418 195 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.217 195 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.217 195 G C 1.495 176.552 174.900 0.260 0.000 1.158 195 G CA 1.144 46.414 45.100 0.283 0.000 0.771 195 G HN 0.492 nan 8.290 nan 0.000 0.545 196 I N 1.370 122.026 120.570 0.143 0.000 2.252 196 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 196 I C 3.287 179.450 176.117 0.077 0.000 1.102 196 I CA 0.939 62.302 61.300 0.104 0.000 1.385 196 I CB -0.237 37.802 38.000 0.065 0.000 1.064 196 I HN 0.225 nan 8.210 nan 0.000 0.414 197 A N 0.537 123.393 122.820 0.059 0.000 1.908 197 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 197 A C 2.445 180.026 177.584 -0.005 0.000 1.181 197 A CA 1.925 53.977 52.037 0.025 0.000 0.627 197 A CB -1.007 18.006 19.000 0.021 0.000 0.818 197 A HN 0.243 nan 8.150 nan 0.000 0.445 198 V N 0.434 120.337 119.914 -0.019 0.000 2.343 198 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 198 V C 2.379 178.351 176.094 -0.205 0.000 1.051 198 V CA 2.443 64.641 62.300 -0.169 0.000 1.036 198 V CB -0.768 30.829 31.823 -0.376 0.000 0.654 198 V HN 0.690 nan 8.190 nan 0.000 0.451 199 D N 0.200 120.557 120.400 -0.072 0.000 2.097 199 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 199 D C 1.954 178.273 176.300 0.031 0.000 0.984 199 D CA 1.733 55.763 54.000 0.051 0.000 0.826 199 D CB -0.322 40.613 40.800 0.225 0.000 0.973 199 D HN 0.548 nan 8.370 nan 0.000 0.460 200 N N -0.208 118.508 118.700 0.026 0.000 2.061 200 N HA -0.184 4.555 4.740 -0.001 0.000 0.193 200 N C 1.690 177.195 175.510 -0.010 0.000 1.030 200 N CA 1.197 54.255 53.050 0.014 0.000 0.856 200 N CB -0.185 38.310 38.487 0.012 0.000 1.023 200 N HN 0.176 nan 8.380 nan 0.000 0.424 201 A N 0.713 123.512 122.820 -0.034 0.000 2.216 201 A HA -0.057 4.262 4.320 -0.001 0.000 0.214 201 A C 0.826 178.372 177.584 -0.065 0.000 1.160 201 A CA 0.636 52.641 52.037 -0.054 0.000 0.725 201 A CB -0.127 18.828 19.000 -0.074 0.000 0.784 201 A HN 0.193 nan 8.150 nan 0.000 0.472 202 R N -4.654 115.817 120.500 -0.048 0.000 4.007 202 R HA -0.235 4.104 4.340 -0.001 0.000 0.179 202 R C 0.762 177.023 176.300 -0.064 0.000 0.380 202 R CA 1.489 57.574 56.100 -0.025 0.000 0.809 202 R CB -1.918 28.368 30.300 -0.023 0.000 0.955 202 R HN 1.101 nan 8.270 nan 0.000 0.576 203 L N -3.339 117.794 121.223 -0.149 0.000 2.198 203 L HA -0.148 4.192 4.340 -0.001 0.000 0.476 203 L C -0.266 176.260 176.870 -0.574 0.000 0.710 203 L CA 2.499 57.084 54.840 -0.425 0.000 3.209 203 L CB -0.951 40.766 42.059 -0.569 0.000 0.666 203 L HN 0.315 nan 8.230 nan 0.000 0.766 204 F N 0.069 120.000 119.950 -0.031 0.000 2.561 204 F HA 0.660 5.186 4.527 -0.001 0.000 0.321 204 F C 1.245 177.159 175.800 0.189 0.000 1.065 204 F CA -0.192 57.888 58.000 0.134 0.000 0.934 204 F CB 0.643 39.690 39.000 0.078 0.000 1.215 204 F HN 0.007 nan 8.300 nan 0.000 0.471 205 E N 0.000 120.478 120.200 0.464 0.000 2.725 205 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 205 E CA 0.000 56.546 56.400 0.243 0.000 0.976 205 E CB 0.000 29.786 29.700 0.144 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440