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 1c2y_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNELEGYVTK AQSFRFAIVV ARFNEFVTRR LMEGALDTFK KYSVNEDIDV DATA SEQUENCE VWVPGAYELG VTAQALGKSG KYHAIVCLGA VVKGDTSHYD AVVNSASSGV DATA SEQUENCE LSAGLNSGVP CVFGVLTCDN MDQAINRAGG KAGNKGAESA LTAIEMASLF DATA SEQUENCE EHHLK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 2.431 121.145 118.700 0.023 0.000 2.621 2 N HA 0.240 4.980 4.740 -0.000 0.000 0.271 2 N C -1.443 174.093 175.510 0.043 0.000 1.181 2 N CA -0.462 52.608 53.050 0.033 0.000 0.805 2 N CB 0.796 39.302 38.487 0.031 0.000 1.351 2 N HN 0.704 nan 8.380 nan 0.000 0.539 3 E N 2.581 122.805 120.200 0.040 0.000 2.168 3 E HA 0.056 4.406 4.350 -0.000 0.000 0.254 3 E C -0.082 176.560 176.600 0.070 0.000 1.228 3 E CA 0.116 56.536 56.400 0.034 0.000 0.956 3 E CB 0.615 30.321 29.700 0.010 0.000 1.031 3 E HN 0.485 nan 8.360 nan 0.000 0.441 4 L N 3.838 125.123 121.223 0.103 0.000 2.356 4 L HA 0.214 4.554 4.340 -0.000 0.000 0.282 4 L C 0.503 177.402 176.870 0.049 0.000 1.132 4 L CA 0.109 55.104 54.840 0.257 0.000 0.923 4 L CB -0.212 42.029 42.059 0.303 0.000 1.278 4 L HN 0.478 nan 8.230 nan 0.000 0.436 5 E N 1.317 121.411 120.200 -0.177 0.000 2.221 5 E HA 0.559 4.909 4.350 -0.000 0.000 0.268 5 E C 0.151 176.364 176.600 -0.645 0.000 0.933 5 E CA -0.657 55.551 56.400 -0.320 0.000 0.809 5 E CB 2.011 31.556 29.700 -0.258 0.000 1.190 5 E HN 0.511 nan 8.360 nan 0.000 0.406 6 G N 0.930 109.472 108.800 -0.429 0.000 2.653 6 G HA2 0.186 4.146 3.960 -0.000 0.000 0.265 6 G HA3 0.186 4.146 3.960 -0.000 0.000 0.265 6 G C -1.287 173.349 174.900 -0.439 0.000 1.237 6 G CA -0.103 44.766 45.100 -0.385 0.000 0.946 6 G HN 0.402 nan 8.290 nan 0.000 0.522 7 Y N -1.018 119.234 120.300 -0.080 0.000 2.350 7 Y HA 0.353 4.903 4.550 -0.000 0.000 0.338 7 Y C 0.769 176.680 175.900 0.018 0.000 0.961 7 Y CA -0.601 57.495 58.100 -0.006 0.000 1.100 7 Y CB 2.348 40.840 38.460 0.054 0.000 1.179 7 Y HN 0.226 nan 8.280 nan 0.000 0.454 8 V N 2.158 122.195 119.914 0.205 0.000 3.235 8 V HA -0.109 4.011 4.120 -0.000 0.000 0.259 8 V C 1.310 177.581 176.094 0.296 0.000 1.133 8 V CA 2.037 64.449 62.300 0.186 0.000 1.128 8 V CB -0.116 31.797 31.823 0.150 0.000 0.757 8 V HN 1.018 nan 8.190 nan 0.000 0.469 9 T N 0.409 115.125 114.554 0.269 0.000 2.896 9 T HA -0.108 4.242 4.350 -0.000 0.000 0.263 9 T C 1.308 176.115 174.700 0.180 0.000 1.050 9 T CA 1.057 63.276 62.100 0.199 0.000 1.140 9 T CB -0.231 68.719 68.868 0.136 0.000 0.877 9 T HN 0.690 nan 8.240 nan 0.000 0.457 10 K N 2.000 122.520 120.400 0.200 0.000 3.277 10 K HA 0.607 4.927 4.320 -0.000 0.000 0.280 10 K C 1.341 178.175 176.600 0.391 0.000 1.182 10 K CA -0.175 56.244 56.287 0.220 0.000 1.219 10 K CB -0.038 32.559 32.500 0.163 0.000 1.373 10 K HN 0.176 nan 8.250 nan 0.000 0.392 11 A N 2.078 125.106 122.820 0.347 0.000 1.822 11 A HA -0.254 4.066 4.320 -0.000 0.000 0.214 11 A C 2.017 179.884 177.584 0.472 0.000 1.245 11 A CA 1.429 53.733 52.037 0.446 0.000 0.608 11 A CB -0.706 18.532 19.000 0.397 0.000 0.896 11 A HN 0.741 nan 8.150 nan 0.000 0.457 12 Q N 1.117 121.098 119.800 0.301 0.000 2.269 12 Q HA -0.381 3.959 4.340 -0.000 0.000 0.221 12 Q C 1.734 177.805 176.000 0.119 0.000 1.064 12 Q CA 3.578 59.497 55.803 0.192 0.000 0.971 12 Q CB -2.162 26.646 28.738 0.116 0.000 1.087 12 Q HN 0.844 nan 8.270 nan 0.000 0.444 13 S N -0.283 115.442 115.700 0.041 0.000 2.442 13 S HA 0.038 4.508 4.470 -0.000 0.000 0.236 13 S C 0.727 175.147 174.600 -0.300 0.000 1.007 13 S CA 0.427 58.523 58.200 -0.174 0.000 0.965 13 S CB -0.450 62.536 63.200 -0.357 0.000 0.773 13 S HN 0.317 nan 8.310 nan 0.000 0.504 14 F N 1.681 121.509 119.950 -0.203 0.000 2.370 14 F HA 0.629 5.156 4.527 -0.000 0.000 0.319 14 F C 0.778 176.370 175.800 -0.346 0.000 1.129 14 F CA -1.179 56.529 58.000 -0.485 0.000 1.109 14 F CB 0.614 39.133 39.000 -0.802 0.000 1.262 14 F HN -0.051 nan 8.300 nan 0.000 0.534 15 R N 1.137 121.660 120.500 0.038 0.000 2.439 15 R HA 0.590 4.930 4.340 -0.000 0.000 0.310 15 R C -1.993 174.194 176.300 -0.189 0.000 0.955 15 R CA -0.255 55.824 56.100 -0.035 0.000 0.853 15 R CB 0.551 30.842 30.300 -0.015 0.000 1.171 15 R HN 0.470 nan 8.270 nan 0.000 0.449 16 F N 1.874 121.920 119.950 0.159 0.000 2.631 16 F HA 0.834 5.361 4.527 -0.000 0.000 0.328 16 F C -0.128 175.608 175.800 -0.106 0.000 1.067 16 F CA -0.933 57.076 58.000 0.015 0.000 0.969 16 F CB 2.430 41.223 39.000 -0.344 0.000 1.332 16 F HN 0.584 nan 8.300 nan 0.000 0.490 17 A N 1.506 124.281 122.820 -0.075 0.000 2.455 17 A HA 0.826 5.146 4.320 -0.000 0.000 0.300 17 A C -1.621 175.842 177.584 -0.202 0.000 1.040 17 A CA -0.478 51.322 52.037 -0.395 0.000 0.697 17 A CB 0.942 19.254 19.000 -1.147 0.000 1.265 17 A HN 0.533 nan 8.150 nan 0.000 0.407 18 I N 1.449 121.914 120.570 -0.175 0.000 2.460 18 I HA 0.553 4.723 4.170 -0.000 0.000 0.298 18 I C -0.404 175.584 176.117 -0.216 0.000 0.989 18 I CA -0.521 60.694 61.300 -0.141 0.000 1.173 18 I CB 2.086 40.018 38.000 -0.113 0.000 1.338 18 I HN 0.332 nan 8.210 nan 0.000 0.456 19 V N 6.144 125.936 119.914 -0.204 0.000 2.483 19 V HA 0.673 4.793 4.120 -0.000 0.000 0.297 19 V C -0.442 175.514 176.094 -0.229 0.000 1.027 19 V CA -0.826 61.350 62.300 -0.206 0.000 0.855 19 V CB 1.632 33.371 31.823 -0.139 0.000 0.995 19 V HN 0.519 nan 8.190 nan 0.000 0.424 20 V N 1.513 121.237 119.914 -0.317 0.000 2.735 20 V HA 1.020 5.140 4.120 -0.000 0.000 0.310 20 V C 0.185 176.250 176.094 -0.048 0.000 1.061 20 V CA -0.889 61.239 62.300 -0.287 0.000 0.913 20 V CB 1.714 33.195 31.823 -0.570 0.000 1.005 20 V HN 1.089 nan 8.190 nan 0.000 0.428 21 A N 3.345 126.208 122.820 0.071 0.000 2.331 21 A HA 0.613 4.933 4.320 -0.000 0.000 0.283 21 A C 1.019 178.828 177.584 0.375 0.000 1.142 21 A CA -0.464 51.703 52.037 0.216 0.000 0.812 21 A CB 0.745 19.838 19.000 0.154 0.000 1.074 21 A HN 1.036 nan 8.150 nan 0.000 0.497 22 R N 1.693 122.444 120.500 0.418 0.000 2.148 22 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 22 R C -0.020 176.430 176.300 0.251 0.000 1.088 22 R CA 0.278 56.580 56.100 0.336 0.000 0.985 22 R CB -0.151 30.222 30.300 0.121 0.000 0.880 22 R HN 0.672 nan 8.270 nan 0.000 0.451 23 F N 2.759 122.783 119.950 0.124 0.000 2.629 23 F HA -0.089 4.438 4.527 -0.000 0.000 0.377 23 F C 0.528 176.391 175.800 0.104 0.000 1.101 23 F CA 0.823 58.879 58.000 0.092 0.000 1.301 23 F CB 0.303 39.353 39.000 0.083 0.000 1.062 23 F HN 0.258 nan 8.300 nan 0.000 0.583 24 N N 2.765 121.559 118.700 0.157 0.000 2.747 24 N HA -0.278 4.462 4.740 -0.000 0.000 0.249 24 N C 1.439 177.076 175.510 0.213 0.000 1.107 24 N CA 1.203 54.389 53.050 0.227 0.000 0.707 24 N CB -1.224 37.485 38.487 0.369 0.000 1.054 24 N HN 0.913 nan 8.380 nan 0.000 0.555 25 E N -0.329 119.966 120.200 0.159 0.000 2.136 25 E HA -0.253 4.097 4.350 -0.000 0.000 0.202 25 E C 1.621 178.318 176.600 0.162 0.000 1.019 25 E CA 1.600 58.099 56.400 0.165 0.000 0.819 25 E CB -0.236 29.510 29.700 0.077 0.000 0.739 25 E HN 0.502 nan 8.360 nan 0.000 0.458 26 F N 0.172 120.147 119.950 0.041 0.000 2.184 26 F HA -0.274 4.253 4.527 -0.000 0.000 0.301 26 F C 1.800 177.630 175.800 0.049 0.000 1.076 26 F CA 1.663 59.684 58.000 0.035 0.000 1.295 26 F CB 0.050 39.060 39.000 0.018 0.000 1.026 26 F HN -0.045 nan 8.300 nan 0.000 0.494 27 V N -0.944 119.106 119.914 0.228 0.000 2.521 27 V HA -0.163 3.957 4.120 -0.000 0.000 0.239 27 V C 2.391 178.528 176.094 0.072 0.000 1.053 27 V CA 1.529 63.915 62.300 0.143 0.000 1.073 27 V CB -0.938 30.999 31.823 0.190 0.000 0.746 27 V HN 0.437 nan 8.190 nan 0.000 0.476 28 T N -0.180 114.441 114.554 0.112 0.000 2.653 28 T HA -0.362 3.988 4.350 -0.000 0.000 0.268 28 T C 1.920 176.667 174.700 0.078 0.000 1.035 28 T CA 2.072 64.227 62.100 0.092 0.000 1.154 28 T CB -0.410 68.552 68.868 0.157 0.000 0.862 28 T HN 0.252 nan 8.240 nan 0.000 0.441 29 R N 1.086 121.668 120.500 0.137 0.000 2.115 29 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 29 R C 2.892 179.210 176.300 0.030 0.000 1.133 29 R CA 1.603 57.791 56.100 0.147 0.000 0.935 29 R CB -0.236 30.121 30.300 0.095 0.000 0.853 29 R HN 0.261 nan 8.270 nan 0.000 0.433 30 R N 0.124 120.605 120.500 -0.031 0.000 2.097 30 R HA -0.177 4.163 4.340 -0.000 0.000 0.236 30 R C 2.216 178.490 176.300 -0.043 0.000 1.135 30 R CA 1.387 57.454 56.100 -0.055 0.000 0.934 30 R CB -1.316 28.935 30.300 -0.081 0.000 0.846 30 R HN 0.227 nan 8.270 nan 0.000 0.431 31 L N 1.250 122.451 121.223 -0.037 0.000 1.997 31 L HA -0.230 4.110 4.340 -0.000 0.000 0.216 31 L C 2.545 179.366 176.870 -0.081 0.000 1.074 31 L CA 1.904 56.710 54.840 -0.056 0.000 0.763 31 L CB -0.735 41.295 42.059 -0.050 0.000 0.890 31 L HN 0.254 nan 8.230 nan 0.000 0.434 32 M N -0.776 118.774 119.600 -0.083 0.000 2.067 32 M HA -0.253 4.227 4.480 -0.000 0.000 0.260 32 M C 2.108 178.367 176.300 -0.068 0.000 1.069 32 M CA 2.015 57.248 55.300 -0.111 0.000 1.117 32 M CB -0.577 31.918 32.600 -0.176 0.000 1.334 32 M HN 0.369 nan 8.290 nan 0.000 0.407 33 E N -0.151 120.027 120.200 -0.036 0.000 2.147 33 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 33 E C 1.910 178.490 176.600 -0.033 0.000 1.005 33 E CA 1.372 57.762 56.400 -0.016 0.000 0.810 33 E CB -0.561 29.133 29.700 -0.010 0.000 0.736 33 E HN 0.775 nan 8.360 nan 0.000 0.460 34 G N 1.175 109.940 108.800 -0.059 0.000 2.433 34 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 34 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 34 G C 1.718 176.540 174.900 -0.130 0.000 1.186 34 G CA 1.027 46.078 45.100 -0.081 0.000 0.779 34 G HN 0.376 nan 8.290 nan 0.000 0.543 35 A N 0.356 123.076 122.820 -0.167 0.000 1.892 35 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 35 A C 2.405 179.834 177.584 -0.258 0.000 1.188 35 A CA 1.794 53.651 52.037 -0.301 0.000 0.631 35 A CB -0.619 18.243 19.000 -0.230 0.000 0.822 35 A HN 0.321 nan 8.150 nan 0.000 0.447 36 L N 0.528 121.750 121.223 -0.001 0.000 1.956 36 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 36 L C 2.360 179.305 176.870 0.124 0.000 1.073 36 L CA 2.578 57.523 54.840 0.175 0.000 0.762 36 L CB -0.907 41.211 42.059 0.097 0.000 0.889 36 L HN 0.614 nan 8.230 nan 0.000 0.433 37 D N -1.421 119.002 120.400 0.038 0.000 2.160 37 D HA -0.258 4.382 4.640 -0.000 0.000 0.189 37 D C 1.814 178.137 176.300 0.038 0.000 1.003 37 D CA 2.309 56.332 54.000 0.037 0.000 0.846 37 D CB 0.087 40.891 40.800 0.007 0.000 0.949 37 D HN 0.376 nan 8.370 nan 0.000 0.446 38 T N 0.172 114.688 114.554 -0.063 0.000 2.685 38 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 38 T C 1.780 176.480 174.700 -0.000 0.000 1.034 38 T CA 1.401 63.448 62.100 -0.089 0.000 1.149 38 T CB -0.549 68.117 68.868 -0.338 0.000 0.860 38 T HN 0.138 nan 8.240 nan 0.000 0.449 39 F N 1.780 121.722 119.950 -0.012 0.000 2.043 39 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 39 F C 2.398 178.264 175.800 0.111 0.000 1.121 39 F CA 1.167 59.172 58.000 0.009 0.000 1.199 39 F CB -0.574 38.413 39.000 -0.022 0.000 0.968 39 F HN -0.011 nan 8.300 nan 0.000 0.478 40 K N 0.508 121.089 120.400 0.302 0.000 2.032 40 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 40 K C 2.012 178.708 176.600 0.159 0.000 1.048 40 K CA 1.388 57.792 56.287 0.195 0.000 0.927 40 K CB -0.864 31.718 32.500 0.137 0.000 0.712 40 K HN 0.224 nan 8.250 nan 0.000 0.441 41 K N -0.096 120.397 120.400 0.154 0.000 2.160 41 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 41 K C 0.695 177.306 176.600 0.019 0.000 1.047 41 K CA 1.325 57.669 56.287 0.095 0.000 0.930 41 K CB -0.097 32.492 32.500 0.148 0.000 0.720 41 K HN 0.076 nan 8.250 nan 0.000 0.450 42 Y N 1.238 121.570 120.300 0.054 0.000 2.882 42 Y HA 0.071 4.621 4.550 -0.000 0.000 0.361 42 Y C 0.632 176.600 175.900 0.113 0.000 1.058 42 Y CA 0.140 58.282 58.100 0.070 0.000 1.575 42 Y CB -0.363 38.127 38.460 0.051 0.000 1.383 42 Y HN 0.212 nan 8.280 nan 0.000 0.515 43 S N -2.731 113.046 115.700 0.129 0.000 2.967 43 S HA -0.264 4.206 4.470 -0.000 0.000 0.297 43 S C 0.349 175.050 174.600 0.169 0.000 1.312 43 S CA 0.680 58.950 58.200 0.118 0.000 1.163 43 S CB -2.284 60.961 63.200 0.075 0.000 1.377 43 S HN 0.271 nan 8.310 nan 0.000 0.724 44 V N 2.088 122.151 119.914 0.249 0.000 2.655 44 V HA 0.519 4.639 4.120 -0.000 0.000 0.300 44 V C 0.220 176.425 176.094 0.186 0.000 1.044 44 V CA 0.256 62.716 62.300 0.267 0.000 1.095 44 V CB 1.299 33.365 31.823 0.405 0.000 0.952 44 V HN 0.624 nan 8.190 nan 0.000 0.485 45 N N 4.540 123.326 118.700 0.143 0.000 2.599 45 N HA 0.371 5.111 4.740 -0.000 0.000 0.283 45 N C -0.740 174.810 175.510 0.066 0.000 1.160 45 N CA -0.285 52.822 53.050 0.094 0.000 0.869 45 N CB 1.777 40.309 38.487 0.075 0.000 1.448 45 N HN 0.822 nan 8.380 nan 0.000 0.535 46 E N 1.419 121.654 120.200 0.057 0.000 3.042 46 E HA 0.066 4.416 4.350 -0.000 0.000 0.144 46 E C -1.249 175.376 176.600 0.041 0.000 0.893 46 E CA -0.144 56.279 56.400 0.038 0.000 1.422 46 E CB 0.088 29.807 29.700 0.032 0.000 0.997 46 E HN 0.514 nan 8.360 nan 0.000 0.420 47 D N 1.837 122.263 120.400 0.043 0.000 2.706 47 D HA -0.199 4.441 4.640 -0.000 0.000 0.230 47 D C 0.285 176.605 176.300 0.033 0.000 1.184 47 D CA 0.910 54.934 54.000 0.040 0.000 0.628 47 D CB -0.766 40.059 40.800 0.040 0.000 1.019 47 D HN 0.499 nan 8.370 nan 0.000 0.415 48 I N -1.825 118.748 120.570 0.005 0.000 3.384 48 I HA -0.216 3.954 4.170 -0.000 0.000 0.361 48 I C -0.004 176.113 176.117 -0.000 0.000 1.146 48 I CA 0.617 61.904 61.300 -0.023 0.000 1.572 48 I CB -0.224 37.657 38.000 -0.198 0.000 1.239 48 I HN 0.041 nan 8.210 nan 0.000 0.473 49 D N 6.172 126.584 120.400 0.021 0.000 2.308 49 D HA 0.480 5.120 4.640 -0.000 0.000 0.251 49 D C 0.223 176.464 176.300 -0.099 0.000 1.127 49 D CA -0.240 53.758 54.000 -0.003 0.000 0.876 49 D CB 1.448 42.278 40.800 0.050 0.000 1.176 49 D HN 0.659 nan 8.370 nan 0.000 0.446 50 V N 0.182 120.042 119.914 -0.089 0.000 2.357 50 V HA 0.568 4.688 4.120 -0.000 0.000 0.284 50 V C -0.362 175.614 176.094 -0.196 0.000 1.018 50 V CA -0.887 61.299 62.300 -0.190 0.000 0.841 50 V CB 1.446 33.136 31.823 -0.221 0.000 0.991 50 V HN 0.233 nan 8.190 nan 0.000 0.437 51 V N 5.173 124.951 119.914 -0.227 0.000 2.370 51 V HA 0.419 4.539 4.120 -0.000 0.000 0.283 51 V C -0.527 175.481 176.094 -0.144 0.000 1.023 51 V CA -0.420 61.811 62.300 -0.115 0.000 0.857 51 V CB 1.227 33.004 31.823 -0.076 0.000 0.985 51 V HN 0.969 nan 8.190 nan 0.000 0.443 52 W N 4.600 125.903 121.300 0.004 0.000 2.338 52 W HA 0.620 5.280 4.660 -0.000 0.000 0.307 52 W C -0.019 176.512 176.519 0.020 0.000 1.167 52 W CA -0.559 56.793 57.345 0.012 0.000 1.208 52 W CB 1.700 31.169 29.460 0.015 0.000 1.228 52 W HN 0.546 nan 8.180 nan 0.000 0.499 53 V N 2.642 122.738 119.914 0.304 0.000 2.823 53 V HA 0.543 4.663 4.120 -0.000 0.000 0.312 53 V C -1.765 174.470 176.094 0.235 0.000 1.072 53 V CA -2.450 59.974 62.300 0.206 0.000 0.937 53 V CB 2.081 33.981 31.823 0.128 0.000 1.013 53 V HN 0.399 nan 8.190 nan 0.000 0.430 54 P HA 0.076 nan 4.420 nan 0.000 0.214 54 P C 0.678 178.118 177.300 0.232 0.000 1.162 54 P CA 1.781 64.992 63.100 0.184 0.000 0.879 54 P CB 0.249 32.030 31.700 0.134 0.000 0.786 55 G N -2.047 106.872 108.800 0.197 0.000 2.533 55 G HA2 0.475 4.435 3.960 -0.000 0.000 0.304 55 G HA3 0.475 4.435 3.960 -0.000 0.000 0.304 55 G C 0.899 175.876 174.900 0.127 0.000 1.263 55 G CA 0.064 45.272 45.100 0.181 0.000 0.964 55 G HN 0.120 nan 8.290 nan 0.000 0.479 56 A N 0.316 123.173 122.820 0.062 0.000 1.986 56 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 56 A C 1.906 179.519 177.584 0.049 0.000 1.171 56 A CA 2.054 54.100 52.037 0.015 0.000 0.640 56 A CB -0.829 18.140 19.000 -0.052 0.000 0.811 56 A HN 0.840 nan 8.150 nan 0.000 0.451 57 Y N 0.697 120.981 120.300 -0.028 0.000 2.151 57 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 57 Y C 2.314 178.215 175.900 0.003 0.000 1.166 57 Y CA 2.377 60.469 58.100 -0.013 0.000 1.163 57 Y CB -0.151 38.307 38.460 -0.002 0.000 0.974 57 Y HN 0.386 nan 8.280 nan 0.000 0.511 58 E N 0.247 120.575 120.200 0.213 0.000 2.118 58 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 58 E C 2.243 178.873 176.600 0.050 0.000 0.992 58 E CA 1.333 57.816 56.400 0.139 0.000 0.804 58 E CB -0.632 29.147 29.700 0.132 0.000 0.741 58 E HN 0.518 nan 8.360 nan 0.000 0.458 59 L N 0.094 121.325 121.223 0.013 0.000 2.030 59 L HA -0.320 4.020 4.340 -0.000 0.000 0.222 59 L C 2.316 179.169 176.870 -0.029 0.000 1.082 59 L CA 1.691 56.516 54.840 -0.025 0.000 0.785 59 L CB -1.473 40.549 42.059 -0.062 0.000 0.895 59 L HN 0.325 nan 8.230 nan 0.000 0.439 60 G N 0.543 109.312 108.800 -0.052 0.000 2.812 60 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.218 60 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.218 60 G C 1.565 176.455 174.900 -0.017 0.000 1.287 60 G CA 2.389 47.458 45.100 -0.051 0.000 0.796 60 G HN 0.374 nan 8.290 nan 0.000 0.649 61 V N -1.239 118.674 119.914 -0.002 0.000 2.332 61 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 61 V C 2.711 178.817 176.094 0.021 0.000 1.055 61 V CA 2.972 65.283 62.300 0.018 0.000 1.038 61 V CB -1.609 30.236 31.823 0.037 0.000 0.651 61 V HN 0.375 nan 8.190 nan 0.000 0.450 62 T N 1.227 115.794 114.554 0.020 0.000 2.635 62 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 62 T C 2.206 176.906 174.700 0.001 0.000 1.040 62 T CA 2.441 64.550 62.100 0.015 0.000 1.156 62 T CB -0.764 68.112 68.868 0.012 0.000 0.863 62 T HN 0.826 nan 8.240 nan 0.000 0.430 63 A N 1.360 124.173 122.820 -0.011 0.000 1.858 63 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 63 A C 2.280 179.871 177.584 0.011 0.000 1.190 63 A CA 2.314 54.342 52.037 -0.015 0.000 0.617 63 A CB -1.091 17.899 19.000 -0.016 0.000 0.827 63 A HN 0.534 nan 8.150 nan 0.000 0.443 64 Q N -0.010 119.799 119.800 0.015 0.000 2.084 64 Q HA -0.269 4.071 4.340 -0.000 0.000 0.215 64 Q C 1.973 177.995 176.000 0.037 0.000 1.020 64 Q CA 3.287 59.105 55.803 0.025 0.000 0.887 64 Q CB -0.695 28.055 28.738 0.020 0.000 0.975 64 Q HN 0.612 nan 8.270 nan 0.000 0.413 65 A N 0.341 123.183 122.820 0.037 0.000 1.834 65 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 65 A C 2.194 179.823 177.584 0.074 0.000 1.203 65 A CA 1.813 53.880 52.037 0.049 0.000 0.621 65 A CB -1.203 17.825 19.000 0.047 0.000 0.841 65 A HN 0.516 nan 8.150 nan 0.000 0.446 66 L N -0.613 120.656 121.223 0.078 0.000 2.064 66 L HA -0.276 4.064 4.340 -0.000 0.000 0.216 66 L C 2.775 179.763 176.870 0.198 0.000 1.077 66 L CA 1.516 56.444 54.840 0.145 0.000 0.766 66 L CB -1.229 40.819 42.059 -0.019 0.000 0.890 66 L HN 0.584 nan 8.230 nan 0.000 0.435 67 G N -0.113 108.755 108.800 0.113 0.000 2.433 67 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 67 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 67 G C 1.650 176.607 174.900 0.095 0.000 1.186 67 G CA 0.501 45.669 45.100 0.112 0.000 0.779 67 G HN 0.304 nan 8.290 nan 0.000 0.543 68 K N 0.952 121.395 120.400 0.071 0.000 2.360 68 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 68 K C 2.734 179.358 176.600 0.039 0.000 1.046 68 K CA 1.126 57.443 56.287 0.050 0.000 0.945 68 K CB -0.060 32.465 32.500 0.040 0.000 0.750 68 K HN 0.461 nan 8.250 nan 0.000 0.464 69 S N -0.111 115.623 115.700 0.055 0.000 2.547 69 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 69 S C 1.593 176.171 174.600 -0.038 0.000 0.980 69 S CA 0.757 58.969 58.200 0.021 0.000 0.941 69 S CB -0.402 62.830 63.200 0.054 0.000 0.763 69 S HN 0.444 nan 8.310 nan 0.000 0.532 70 G N 1.722 110.509 108.800 -0.022 0.000 2.200 70 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.268 70 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.268 70 G C 0.865 175.650 174.900 -0.192 0.000 0.986 70 G CA 1.052 46.109 45.100 -0.071 0.000 0.677 70 G HN 0.638 nan 8.290 nan 0.000 0.532 71 K N -1.300 118.921 120.400 -0.298 0.000 2.167 71 K HA 0.126 4.446 4.320 -0.000 0.000 0.203 71 K C 0.609 176.733 176.600 -0.793 0.000 1.052 71 K CA 0.901 56.829 56.287 -0.599 0.000 0.956 71 K CB 0.121 32.123 32.500 -0.830 0.000 0.735 71 K HN 0.553 nan 8.250 nan 0.000 0.451 72 Y N -0.857 119.332 120.300 -0.185 0.000 2.528 72 Y HA 0.215 4.765 4.550 -0.000 0.000 0.335 72 Y C 1.101 176.839 175.900 -0.270 0.000 1.093 72 Y CA -0.897 57.074 58.100 -0.215 0.000 1.134 72 Y CB 0.901 39.323 38.460 -0.062 0.000 1.253 72 Y HN -0.073 nan 8.280 nan 0.000 0.478 73 H N 0.223 119.334 119.070 0.069 0.000 2.547 73 H HA 0.594 5.150 4.556 -0.000 0.000 0.272 73 H C -0.162 175.227 175.328 0.101 0.000 0.971 73 H CA 0.632 56.724 56.048 0.073 0.000 1.245 73 H CB 0.599 30.392 29.762 0.052 0.000 1.440 73 H HN 0.605 nan 8.280 nan 0.000 0.540 74 A N 1.323 124.322 122.820 0.298 0.000 2.555 74 A HA 0.505 4.825 4.320 -0.000 0.000 0.297 74 A C -1.447 176.318 177.584 0.302 0.000 1.060 74 A CA -0.833 51.378 52.037 0.291 0.000 0.710 74 A CB 1.233 20.455 19.000 0.369 0.000 1.282 74 A HN 0.193 nan 8.150 nan 0.000 0.399 75 I N 0.350 120.998 120.570 0.131 0.000 2.465 75 I HA 0.800 4.970 4.170 -0.000 0.000 0.291 75 I C -0.723 175.401 176.117 0.012 0.000 1.014 75 I CA -1.158 60.160 61.300 0.030 0.000 1.093 75 I CB 0.852 38.819 38.000 -0.055 0.000 1.267 75 I HN 0.488 nan 8.210 nan 0.000 0.431 76 V N 6.110 126.019 119.914 -0.008 0.000 2.417 76 V HA 0.555 4.675 4.120 -0.000 0.000 0.291 76 V C -0.315 175.723 176.094 -0.093 0.000 1.024 76 V CA -0.142 62.131 62.300 -0.045 0.000 0.861 76 V CB 1.315 33.116 31.823 -0.036 0.000 0.985 76 V HN 0.997 nan 8.190 nan 0.000 0.436 77 C N 7.574 126.803 119.300 -0.119 0.000 2.303 77 C HA 0.761 5.221 4.460 -0.000 0.000 0.326 77 C C -0.386 174.476 174.990 -0.214 0.000 1.285 77 C CA -1.050 57.873 59.018 -0.158 0.000 1.675 77 C CB 0.206 27.858 27.740 -0.148 0.000 2.289 77 C HN 0.697 nan 8.230 nan 0.000 0.512 78 L N 2.909 124.011 121.223 -0.201 0.000 2.342 78 L HA 0.982 5.322 4.340 -0.000 0.000 0.271 78 L C 0.548 177.318 176.870 -0.166 0.000 1.008 78 L CA 0.500 55.220 54.840 -0.199 0.000 0.818 78 L CB 1.638 43.593 42.059 -0.173 0.000 1.296 78 L HN 1.066 nan 8.230 nan 0.000 0.427 79 G N 0.908 109.614 108.800 -0.157 0.000 2.451 79 G HA2 0.751 4.711 3.960 -0.000 0.000 0.292 79 G HA3 0.751 4.711 3.960 -0.000 0.000 0.292 79 G C -2.284 172.577 174.900 -0.065 0.000 1.427 79 G CA 0.007 45.057 45.100 -0.083 0.000 0.792 79 G HN 0.770 nan 8.290 nan 0.000 0.498 80 A N -0.795 122.032 122.820 0.011 0.000 2.456 80 A HA 0.756 5.076 4.320 -0.000 0.000 0.288 80 A C -1.267 176.357 177.584 0.065 0.000 1.042 80 A CA -0.232 51.832 52.037 0.044 0.000 0.738 80 A CB 1.805 20.862 19.000 0.095 0.000 1.266 80 A HN 2.144 nan 8.150 nan 0.000 0.407 81 V N 5.085 125.028 119.914 0.048 0.000 2.325 81 V HA 0.618 4.738 4.120 -0.000 0.000 0.280 81 V C -0.291 175.940 176.094 0.227 0.000 1.016 81 V CA -0.385 61.944 62.300 0.047 0.000 0.818 81 V CB 1.175 32.949 31.823 -0.081 0.000 1.019 81 V HN 1.445 nan 8.190 nan 0.000 0.434 82 V N 3.831 123.888 119.914 0.238 0.000 2.583 82 V HA 0.501 4.621 4.120 -0.000 0.000 0.287 82 V C 0.522 176.750 176.094 0.224 0.000 1.051 82 V CA -0.694 61.745 62.300 0.231 0.000 1.010 82 V CB 1.079 32.991 31.823 0.150 0.000 0.988 82 V HN 0.972 nan 8.190 nan 0.000 0.478 83 K N 3.919 124.290 120.400 -0.049 0.000 2.021 83 K HA 0.250 4.570 4.320 -0.000 0.000 0.238 83 K C 1.288 177.778 176.600 -0.183 0.000 1.149 83 K CA 0.633 56.586 56.287 -0.556 0.000 1.105 83 K CB -0.224 31.632 32.500 -1.072 0.000 1.246 83 K HN 1.022 nan 8.250 nan 0.000 0.307 84 G N 3.277 112.066 108.800 -0.018 0.000 2.454 84 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.214 84 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.214 84 G C 0.506 175.398 174.900 -0.013 0.000 1.217 84 G CA 0.902 46.009 45.100 0.012 0.000 0.799 84 G HN 0.631 nan 8.290 nan 0.000 0.538 85 D N -1.303 119.102 120.400 0.008 0.000 2.874 85 D HA 0.083 4.723 4.640 -0.000 0.000 0.165 85 D C 1.164 177.480 176.300 0.025 0.000 1.410 85 D CA 0.686 54.690 54.000 0.008 0.000 1.561 85 D CB -0.480 40.332 40.800 0.021 0.000 1.417 85 D HN 0.347 nan 8.370 nan 0.000 0.196 86 T N -0.072 114.525 114.554 0.072 0.000 2.667 86 T HA 0.076 4.426 4.350 -0.000 0.000 0.305 86 T C 1.462 176.255 174.700 0.154 0.000 1.022 86 T CA 0.334 62.495 62.100 0.103 0.000 0.995 86 T CB 0.940 69.883 68.868 0.124 0.000 1.026 86 T HN 0.149 nan 8.240 nan 0.000 0.527 87 S N -0.818 114.963 115.700 0.135 0.000 2.500 87 S HA -0.216 4.253 4.470 -0.000 0.000 0.239 87 S C 1.800 176.500 174.600 0.167 0.000 0.989 87 S CA 0.889 59.176 58.200 0.145 0.000 0.951 87 S CB -1.100 62.149 63.200 0.083 0.000 0.759 87 S HN 0.811 nan 8.310 nan 0.000 0.523 88 H N 0.571 119.701 119.070 0.100 0.000 2.357 88 H HA -0.217 4.339 4.556 -0.000 0.000 0.296 88 H C 1.729 177.115 175.328 0.095 0.000 1.108 88 H CA 2.210 58.305 56.048 0.077 0.000 1.273 88 H CB -0.740 29.060 29.762 0.063 0.000 1.367 88 H HN 0.704 nan 8.280 nan 0.000 0.498 89 Y N 2.138 122.529 120.300 0.152 0.000 2.014 89 Y HA -0.321 4.229 4.550 -0.000 0.000 0.272 89 Y C 2.355 178.287 175.900 0.054 0.000 1.164 89 Y CA 2.351 60.501 58.100 0.084 0.000 1.114 89 Y CB -0.671 37.825 38.460 0.060 0.000 0.961 89 Y HN 0.214 nan 8.280 nan 0.000 0.489 90 D N 0.525 120.975 120.400 0.083 0.000 2.137 90 D HA -0.338 4.302 4.640 -0.000 0.000 0.189 90 D C 2.336 178.583 176.300 -0.088 0.000 0.998 90 D CA 1.898 55.869 54.000 -0.049 0.000 0.839 90 D CB -1.018 39.823 40.800 0.067 0.000 0.962 90 D HN 0.533 nan 8.370 nan 0.000 0.446 91 A N 1.185 123.976 122.820 -0.049 0.000 1.882 91 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 91 A C 2.690 180.261 177.584 -0.022 0.000 1.253 91 A CA 2.903 54.902 52.037 -0.063 0.000 0.664 91 A CB -1.195 17.700 19.000 -0.176 0.000 0.838 91 A HN 0.178 nan 8.150 nan 0.000 0.460 92 V N -0.533 119.374 119.914 -0.013 0.000 2.220 92 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 92 V C 2.561 178.622 176.094 -0.055 0.000 1.049 92 V CA 2.162 64.490 62.300 0.047 0.000 1.003 92 V CB -1.172 30.665 31.823 0.023 0.000 0.634 92 V HN 0.410 nan 8.190 nan 0.000 0.444 93 V N 0.942 120.751 119.914 -0.175 0.000 2.277 93 V HA -0.361 3.759 4.120 -0.000 0.000 0.253 93 V C 2.337 178.372 176.094 -0.099 0.000 1.067 93 V CA 2.522 64.703 62.300 -0.198 0.000 1.047 93 V CB -0.998 30.565 31.823 -0.432 0.000 0.649 93 V HN 0.608 nan 8.190 nan 0.000 0.447 94 N N 0.167 118.803 118.700 -0.106 0.000 2.028 94 N HA -0.128 4.612 4.740 -0.000 0.000 0.194 94 N C 2.098 177.552 175.510 -0.093 0.000 1.050 94 N CA 1.875 54.873 53.050 -0.086 0.000 0.848 94 N CB -0.683 37.762 38.487 -0.070 0.000 1.038 94 N HN 0.444 nan 8.380 nan 0.000 0.423 95 S N 1.428 117.055 115.700 -0.121 0.000 2.372 95 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 95 S C 2.141 176.592 174.600 -0.248 0.000 1.044 95 S CA 1.437 59.479 58.200 -0.263 0.000 1.050 95 S CB -0.536 62.359 63.200 -0.508 0.000 0.901 95 S HN 0.540 nan 8.310 nan 0.000 0.447 96 A N 1.312 124.042 122.820 -0.149 0.000 1.842 96 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 96 A C 2.330 179.978 177.584 0.107 0.000 1.206 96 A CA 2.347 54.356 52.037 -0.048 0.000 0.630 96 A CB -1.558 17.440 19.000 -0.004 0.000 0.839 96 A HN 0.490 nan 8.150 nan 0.000 0.447 97 S N -0.748 115.087 115.700 0.225 0.000 2.369 97 S HA -0.242 4.228 4.470 -0.000 0.000 0.225 97 S C 2.377 176.978 174.600 0.002 0.000 1.043 97 S CA 2.499 60.799 58.200 0.166 0.000 1.074 97 S CB -0.750 62.346 63.200 -0.175 0.000 0.962 97 S HN 0.770 nan 8.310 nan 0.000 0.433 98 S N 0.334 115.999 115.700 -0.060 0.000 2.372 98 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 98 S C 2.023 176.591 174.600 -0.054 0.000 1.044 98 S CA 2.087 60.244 58.200 -0.072 0.000 1.050 98 S CB -1.455 61.693 63.200 -0.087 0.000 0.901 98 S HN 0.759 nan 8.310 nan 0.000 0.447 99 G N 0.961 109.717 108.800 -0.074 0.000 2.545 99 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 99 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 99 G C 1.538 176.429 174.900 -0.015 0.000 1.218 99 G CA 1.315 46.373 45.100 -0.072 0.000 0.787 99 G HN 0.499 nan 8.290 nan 0.000 0.571 100 V N 0.664 120.599 119.914 0.035 0.000 2.380 100 V HA -0.185 3.935 4.120 -0.000 0.000 0.251 100 V C 2.714 178.840 176.094 0.054 0.000 1.063 100 V CA 1.775 64.119 62.300 0.073 0.000 1.055 100 V CB -0.569 31.377 31.823 0.204 0.000 0.657 100 V HN 0.334 nan 8.190 nan 0.000 0.455 101 L N 0.214 121.455 121.223 0.030 0.000 1.948 101 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 101 L C 2.643 179.516 176.870 0.005 0.000 1.074 101 L CA 2.432 57.272 54.840 -0.000 0.000 0.753 101 L CB -1.017 41.019 42.059 -0.039 0.000 0.888 101 L HN 0.304 nan 8.230 nan 0.000 0.432 102 S N -0.014 115.683 115.700 -0.006 0.000 2.381 102 S HA -0.341 4.129 4.470 -0.000 0.000 0.230 102 S C 2.041 176.649 174.600 0.012 0.000 1.052 102 S CA 1.568 59.767 58.200 -0.001 0.000 1.068 102 S CB -0.991 62.201 63.200 -0.013 0.000 0.918 102 S HN 0.702 nan 8.310 nan 0.000 0.448 103 A N 1.662 124.489 122.820 0.013 0.000 1.849 103 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 103 A C 2.444 180.050 177.584 0.037 0.000 1.202 103 A CA 2.116 54.166 52.037 0.022 0.000 0.629 103 A CB -1.745 17.266 19.000 0.018 0.000 0.834 103 A HN 0.554 nan 8.150 nan 0.000 0.447 104 G N -0.337 108.487 108.800 0.040 0.000 2.513 104 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 104 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 104 G C 1.430 176.373 174.900 0.071 0.000 1.160 104 G CA 1.307 46.440 45.100 0.054 0.000 0.767 104 G HN 0.339 nan 8.290 nan 0.000 0.571 105 L N 0.995 122.251 121.223 0.054 0.000 1.976 105 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 105 L C 2.691 179.595 176.870 0.056 0.000 1.071 105 L CA 1.704 56.577 54.840 0.056 0.000 0.746 105 L CB -1.519 40.560 42.059 0.034 0.000 0.890 105 L HN 0.212 nan 8.230 nan 0.000 0.432 106 N N 0.186 118.912 118.700 0.043 0.000 2.120 106 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 106 N C 1.994 177.534 175.510 0.050 0.000 1.024 106 N CA 1.667 54.740 53.050 0.039 0.000 0.852 106 N CB -0.400 38.105 38.487 0.029 0.000 1.003 106 N HN 0.431 nan 8.380 nan 0.000 0.424 107 S N -0.942 114.793 115.700 0.059 0.000 2.461 107 S HA 0.135 4.605 4.470 -0.000 0.000 0.228 107 S C 1.610 176.268 174.600 0.096 0.000 1.005 107 S CA 0.791 59.033 58.200 0.070 0.000 0.942 107 S CB -0.284 62.959 63.200 0.073 0.000 0.776 107 S HN 0.463 nan 8.310 nan 0.000 0.514 108 G N 0.348 109.218 108.800 0.116 0.000 2.155 108 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 108 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 108 G C 0.002 175.056 174.900 0.256 0.000 0.983 108 G CA 0.295 45.498 45.100 0.172 0.000 0.676 108 G HN 0.854 nan 8.290 nan 0.000 0.528 109 V N 0.522 120.544 119.914 0.180 0.000 2.459 109 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 109 V C -1.983 174.157 176.094 0.077 0.000 1.029 109 V CA -2.086 60.308 62.300 0.158 0.000 0.874 109 V CB 2.094 33.992 31.823 0.126 0.000 0.985 109 V HN 0.033 nan 8.190 nan 0.000 0.438 110 P HA 0.132 nan 4.420 nan 0.000 0.262 110 P C -0.802 176.490 177.300 -0.014 0.000 1.199 110 P CA 0.071 63.114 63.100 -0.096 0.000 0.763 110 P CB 0.088 31.620 31.700 -0.280 0.000 0.790 111 C N 4.708 124.009 119.300 0.002 0.000 2.293 111 C HA 0.311 4.771 4.460 -0.000 0.000 0.323 111 C C 0.286 175.286 174.990 0.016 0.000 1.240 111 C CA -0.720 58.306 59.018 0.014 0.000 1.497 111 C CB 0.525 28.280 27.740 0.025 0.000 2.171 111 C HN 0.319 nan 8.230 nan 0.000 0.465 112 V N 3.586 123.499 119.914 -0.002 0.000 2.488 112 V HA 0.104 4.224 4.120 -0.000 0.000 0.277 112 V C 0.081 176.188 176.094 0.021 0.000 1.046 112 V CA -0.050 62.249 62.300 -0.001 0.000 0.986 112 V CB 0.534 32.326 31.823 -0.052 0.000 0.989 112 V HN 0.776 nan 8.190 nan 0.000 0.475 113 F N 4.797 124.705 119.950 -0.071 0.000 2.619 113 F HA 0.523 5.050 4.527 -0.000 0.000 0.350 113 F C 1.097 176.855 175.800 -0.069 0.000 1.259 113 F CA -0.503 57.457 58.000 -0.067 0.000 1.204 113 F CB 0.086 39.049 39.000 -0.062 0.000 1.556 113 F HN 0.520 nan 8.300 nan 0.000 0.650 114 G N 5.276 113.894 108.800 -0.303 0.000 4.198 114 G HA2 0.403 4.363 3.960 -0.000 0.000 0.282 114 G HA3 0.403 4.363 3.960 -0.000 0.000 0.282 114 G C -1.162 173.523 174.900 -0.359 0.000 1.262 114 G CA -0.194 44.760 45.100 -0.243 0.000 1.473 114 G HN 0.498 nan 8.290 nan 0.000 0.624 115 V N 1.443 120.985 119.914 -0.620 0.000 2.487 115 V HA 0.623 4.743 4.120 -0.000 0.000 0.298 115 V C -0.296 175.670 176.094 -0.215 0.000 1.028 115 V CA -1.103 60.897 62.300 -0.500 0.000 0.860 115 V CB 1.449 32.839 31.823 -0.721 0.000 0.991 115 V HN 0.235 nan 8.190 nan 0.000 0.427 116 L N 5.873 127.048 121.223 -0.080 0.000 2.397 116 L HA 0.490 4.830 4.340 -0.000 0.000 0.271 116 L C 0.791 177.702 176.870 0.069 0.000 1.148 116 L CA 0.245 55.100 54.840 0.025 0.000 0.825 116 L CB 1.498 43.580 42.059 0.039 0.000 1.117 116 L HN 0.923 nan 8.230 nan 0.000 0.456 117 T N -1.957 112.672 114.554 0.125 0.000 3.697 117 T HA 0.284 4.634 4.350 -0.000 0.000 0.260 117 T C -0.024 174.825 174.700 0.248 0.000 0.998 117 T CA -0.619 61.586 62.100 0.176 0.000 1.128 117 T CB -0.344 68.605 68.868 0.134 0.000 1.082 117 T HN 0.439 nan 8.240 nan 0.000 0.541 118 C N 1.300 120.714 119.300 0.189 0.000 2.470 118 C HA 0.410 4.870 4.460 -0.000 0.000 0.350 118 C C 1.731 176.796 174.990 0.124 0.000 1.341 118 C CA -0.421 58.681 59.018 0.140 0.000 2.440 118 C CB 0.882 28.675 27.740 0.090 0.000 2.295 118 C HN 0.635 nan 8.230 nan 0.000 0.645 119 D N 0.785 121.202 120.400 0.028 0.000 2.178 119 D HA -0.013 4.627 4.640 -0.000 0.000 0.217 119 D C 0.306 176.585 176.300 -0.036 0.000 0.992 119 D CA 1.223 55.179 54.000 -0.074 0.000 0.895 119 D CB -0.416 40.330 40.800 -0.089 0.000 1.031 119 D HN 0.769 nan 8.370 nan 0.000 0.453 120 N N -0.075 118.617 118.700 -0.013 0.000 2.508 120 N HA 0.090 4.830 4.740 -0.000 0.000 0.285 120 N C 0.713 176.237 175.510 0.023 0.000 1.144 120 N CA -0.430 52.619 53.050 -0.002 0.000 0.978 120 N CB 1.236 39.718 38.487 -0.010 0.000 1.180 120 N HN -0.188 nan 8.380 nan 0.000 0.484 121 M N 0.888 120.501 119.600 0.022 0.000 2.089 121 M HA -0.213 4.267 4.480 -0.000 0.000 0.257 121 M C 1.299 177.620 176.300 0.034 0.000 1.071 121 M CA 1.894 57.213 55.300 0.031 0.000 1.096 121 M CB -1.131 31.465 32.600 -0.006 0.000 1.330 121 M HN 0.902 nan 8.290 nan 0.000 0.403 122 D N -1.118 119.292 120.400 0.016 0.000 2.133 122 D HA -0.254 4.386 4.640 -0.000 0.000 0.192 122 D C 1.882 178.203 176.300 0.034 0.000 1.001 122 D CA 2.116 56.130 54.000 0.022 0.000 0.844 122 D CB -0.120 40.686 40.800 0.009 0.000 0.944 122 D HN 0.671 nan 8.370 nan 0.000 0.447 123 Q N -0.044 119.775 119.800 0.031 0.000 2.077 123 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 123 Q C 2.346 178.374 176.000 0.047 0.000 0.989 123 Q CA 1.598 57.422 55.803 0.035 0.000 0.853 123 Q CB -0.297 28.461 28.738 0.034 0.000 0.907 123 Q HN 0.403 nan 8.270 nan 0.000 0.418 124 A N 1.403 124.259 122.820 0.060 0.000 1.851 124 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 124 A C 2.047 179.676 177.584 0.075 0.000 1.195 124 A CA 1.562 53.642 52.037 0.073 0.000 0.622 124 A CB -0.759 18.297 19.000 0.094 0.000 0.831 124 A HN 0.314 nan 8.150 nan 0.000 0.444 125 I N 0.979 121.603 120.570 0.091 0.000 2.229 125 I HA -0.302 3.868 4.170 -0.000 0.000 0.250 125 I C 1.944 178.103 176.117 0.069 0.000 1.096 125 I CA 1.609 62.974 61.300 0.107 0.000 1.358 125 I CB -1.785 36.283 38.000 0.114 0.000 1.047 125 I HN 0.401 nan 8.210 nan 0.000 0.422 126 N N 0.678 119.409 118.700 0.051 0.000 2.270 126 N HA -0.122 4.618 4.740 -0.000 0.000 0.181 126 N C 1.792 177.317 175.510 0.025 0.000 1.016 126 N CA 0.759 53.830 53.050 0.034 0.000 0.870 126 N CB -0.058 38.446 38.487 0.028 0.000 0.979 126 N HN 0.347 nan 8.380 nan 0.000 0.431 127 R N 0.896 121.413 120.500 0.028 0.000 2.236 127 R HA 0.120 4.460 4.340 -0.000 0.000 0.208 127 R C 0.654 176.958 176.300 0.006 0.000 1.036 127 R CA 0.029 56.138 56.100 0.015 0.000 1.001 127 R CB -0.332 29.981 30.300 0.021 0.000 0.896 127 R HN 0.054 nan 8.270 nan 0.000 0.464 128 A N 0.414 123.245 122.820 0.018 0.000 3.258 128 A HA 0.481 4.801 4.320 -0.000 0.000 0.275 128 A C 0.737 178.321 177.584 -0.000 0.000 1.452 128 A CA 0.250 52.291 52.037 0.007 0.000 1.120 128 A CB -0.517 18.498 19.000 0.026 0.000 1.107 128 A HN 0.336 nan 8.150 nan 0.000 0.651 129 G N -1.036 107.761 108.800 -0.006 0.000 2.130 129 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.216 129 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.216 129 G C 0.632 175.534 174.900 0.004 0.000 0.999 129 G CA 0.213 45.309 45.100 -0.008 0.000 0.686 129 G HN 1.378 nan 8.290 nan 0.000 0.515 130 G N -0.245 108.561 108.800 0.011 0.000 2.736 130 G HA2 0.615 4.575 3.960 -0.000 0.000 0.229 130 G HA3 0.615 4.575 3.960 -0.000 0.000 0.229 130 G C 1.000 175.906 174.900 0.010 0.000 1.380 130 G CA 0.140 45.250 45.100 0.017 0.000 1.040 130 G HN 0.788 nan 8.290 nan 0.000 0.568 131 K N -1.064 119.342 120.400 0.011 0.000 2.555 131 K HA 0.280 4.600 4.320 -0.000 0.000 0.193 131 K C 1.330 177.933 176.600 0.005 0.000 1.032 131 K CA 1.097 57.388 56.287 0.007 0.000 1.004 131 K CB 0.194 32.699 32.500 0.008 0.000 0.804 131 K HN 0.262 nan 8.250 nan 0.000 0.496 132 A N 1.124 123.948 122.820 0.006 0.000 2.387 132 A HA 0.474 4.794 4.320 -0.000 0.000 0.234 132 A C 0.932 178.514 177.584 -0.003 0.000 1.253 132 A CA 0.166 52.205 52.037 0.004 0.000 0.894 132 A CB -0.188 18.818 19.000 0.010 0.000 0.963 132 A HN 0.552 nan 8.150 nan 0.000 0.508 133 G N 0.083 108.879 108.800 -0.006 0.000 2.527 133 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.227 133 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.227 133 G C -0.497 174.391 174.900 -0.020 0.000 1.291 133 G CA -0.041 45.050 45.100 -0.016 0.000 0.904 133 G HN 0.961 nan 8.290 nan 0.000 0.577 134 N N 0.152 118.830 118.700 -0.036 0.000 2.581 134 N HA 0.266 5.006 4.740 -0.000 0.000 0.279 134 N C 0.831 176.301 175.510 -0.066 0.000 1.124 134 N CA -0.162 52.860 53.050 -0.046 0.000 0.833 134 N CB 1.593 40.047 38.487 -0.054 0.000 1.338 134 N HN 0.735 nan 8.380 nan 0.000 0.533 135 K N 2.103 122.469 120.400 -0.056 0.000 2.063 135 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 135 K C 1.630 178.165 176.600 -0.108 0.000 1.048 135 K CA 1.884 58.129 56.287 -0.070 0.000 0.928 135 K CB -0.214 32.256 32.500 -0.050 0.000 0.713 135 K HN 0.649 nan 8.250 nan 0.000 0.442 136 G N 0.652 109.386 108.800 -0.110 0.000 2.586 136 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.218 136 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.218 136 G C 1.550 176.328 174.900 -0.203 0.000 1.216 136 G CA 1.412 46.425 45.100 -0.145 0.000 0.786 136 G HN 0.465 nan 8.290 nan 0.000 0.583 137 A N 0.874 123.581 122.820 -0.188 0.000 1.873 137 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 137 A C 2.186 179.600 177.584 -0.282 0.000 1.193 137 A CA 2.269 54.162 52.037 -0.241 0.000 0.629 137 A CB -0.655 18.246 19.000 -0.165 0.000 0.826 137 A HN 0.518 nan 8.150 nan 0.000 0.447 138 E N -0.045 120.032 120.200 -0.206 0.000 2.070 138 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 138 E C 2.352 178.811 176.600 -0.235 0.000 1.004 138 E CA 1.609 57.891 56.400 -0.197 0.000 0.805 138 E CB -0.260 29.363 29.700 -0.129 0.000 0.744 138 E HN 0.617 nan 8.360 nan 0.000 0.451 139 S N 0.823 116.392 115.700 -0.219 0.000 2.359 139 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 139 S C 2.150 176.557 174.600 -0.321 0.000 1.035 139 S CA 1.083 59.153 58.200 -0.217 0.000 1.018 139 S CB -0.409 62.682 63.200 -0.181 0.000 0.876 139 S HN 0.436 nan 8.310 nan 0.000 0.448 140 A N 2.381 124.912 122.820 -0.482 0.000 1.851 140 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 140 A C 2.117 179.256 177.584 -0.742 0.000 1.195 140 A CA 1.475 52.990 52.037 -0.870 0.000 0.622 140 A CB -1.032 17.169 19.000 -1.332 0.000 0.831 140 A HN 0.410 nan 8.150 nan 0.000 0.444 141 L N -0.003 120.843 121.223 -0.628 0.000 2.021 141 L HA -0.201 4.139 4.340 -0.000 0.000 0.215 141 L C 2.451 179.087 176.870 -0.390 0.000 1.074 141 L CA 2.937 57.440 54.840 -0.562 0.000 0.760 141 L CB -1.721 40.043 42.059 -0.493 0.000 0.889 141 L HN 0.454 nan 8.230 nan 0.000 0.433 142 T N 0.367 114.736 114.554 -0.308 0.000 2.746 142 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 142 T C 1.949 176.526 174.700 -0.205 0.000 1.039 142 T CA 1.469 63.437 62.100 -0.219 0.000 1.142 142 T CB -0.306 68.461 68.868 -0.168 0.000 0.866 142 T HN 0.570 nan 8.240 nan 0.000 0.444 143 A N 1.355 124.036 122.820 -0.232 0.000 1.873 143 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 143 A C 2.236 179.751 177.584 -0.114 0.000 1.193 143 A CA 1.633 53.577 52.037 -0.156 0.000 0.629 143 A CB -0.943 17.939 19.000 -0.198 0.000 0.826 143 A HN 0.535 nan 8.150 nan 0.000 0.447 144 I N -0.868 119.548 120.570 -0.257 0.000 2.052 144 I HA -0.347 3.823 4.170 -0.000 0.000 0.235 144 I C 2.634 178.675 176.117 -0.128 0.000 1.046 144 I CA 2.162 63.388 61.300 -0.122 0.000 1.308 144 I CB -0.627 37.271 38.000 -0.170 0.000 1.031 144 I HN 0.580 nan 8.210 nan 0.000 0.395 145 E N 0.575 120.683 120.200 -0.152 0.000 2.086 145 E HA -0.290 4.060 4.350 -0.000 0.000 0.200 145 E C 2.338 178.857 176.600 -0.134 0.000 1.012 145 E CA 1.731 58.051 56.400 -0.133 0.000 0.812 145 E CB 0.043 29.658 29.700 -0.141 0.000 0.743 145 E HN 0.278 nan 8.360 nan 0.000 0.453 146 M N 0.333 119.838 119.600 -0.159 0.000 2.086 146 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 146 M C 2.442 178.583 176.300 -0.265 0.000 1.067 146 M CA 1.631 56.790 55.300 -0.235 0.000 1.116 146 M CB -1.411 31.016 32.600 -0.288 0.000 1.348 146 M HN 0.271 nan 8.290 nan 0.000 0.407 147 A N -0.127 122.582 122.820 -0.185 0.000 1.849 147 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 147 A C 2.482 179.999 177.584 -0.111 0.000 1.202 147 A CA 2.928 54.872 52.037 -0.156 0.000 0.629 147 A CB -1.405 17.439 19.000 -0.260 0.000 0.834 147 A HN 0.515 nan 8.150 nan 0.000 0.447 148 S N -0.695 114.823 115.700 -0.303 0.000 2.372 148 S HA -0.239 4.231 4.470 -0.000 0.000 0.227 148 S C 1.978 176.705 174.600 0.211 0.000 1.044 148 S CA 1.938 60.123 58.200 -0.026 0.000 1.050 148 S CB -0.642 62.557 63.200 -0.002 0.000 0.901 148 S HN 0.635 nan 8.310 nan 0.000 0.447 149 L N 0.600 121.906 121.223 0.139 0.000 2.013 149 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 149 L C 2.046 179.350 176.870 0.723 0.000 1.073 149 L CA 2.085 57.086 54.840 0.269 0.000 0.753 149 L CB -0.938 41.242 42.059 0.202 0.000 0.890 149 L HN 0.342 nan 8.230 nan 0.000 0.432 150 F N 0.008 120.170 119.950 0.353 0.000 2.202 150 F HA -0.101 4.426 4.527 -0.000 0.000 0.301 150 F C 1.301 177.218 175.800 0.194 0.000 1.082 150 F CA 0.737 58.956 58.000 0.365 0.000 1.313 150 F CB -0.669 38.487 39.000 0.260 0.000 1.024 150 F HN 0.201 nan 8.300 nan 0.000 0.495 151 E N -0.704 119.761 120.200 0.442 0.000 2.731 151 E HA 0.173 4.523 4.350 -0.000 0.000 0.220 151 E C 0.721 177.549 176.600 0.380 0.000 1.087 151 E CA 0.033 56.625 56.400 0.320 0.000 1.020 151 E CB -0.227 29.682 29.700 0.348 0.000 1.339 151 E HN 0.318 nan 8.360 nan 0.000 0.444 152 H N -0.218 118.960 119.070 0.180 0.000 1.800 152 H HA -0.111 4.445 4.556 -0.000 0.000 0.116 152 H C 0.661 176.087 175.328 0.164 0.000 0.918 152 H CA 1.156 57.330 56.048 0.209 0.000 0.417 152 H CB 0.025 29.977 29.762 0.315 0.000 0.317 152 H HN 0.425 nan 8.280 nan 0.000 0.211 153 H N 1.861 121.093 119.070 0.270 0.000 2.379 153 H HA 0.302 4.858 4.556 -0.000 0.000 0.308 153 H C 2.267 177.605 175.328 0.017 0.000 1.047 153 H CA 1.802 57.912 56.048 0.104 0.000 1.371 153 H CB -0.124 29.804 29.762 0.276 0.000 1.449 153 H HN 0.139 nan 8.280 nan 0.000 0.564 154 L N 0.106 120.633 121.223 -1.160 0.000 3.437 154 L HA -0.413 3.927 4.340 -0.000 0.000 0.069 154 L C -0.204 176.134 176.870 -0.886 0.000 4.438 154 L CA 3.122 57.409 54.840 -0.921 0.000 0.479 154 L CB -1.570 40.294 42.059 -0.325 0.000 3.549 154 L HN 0.766 nan 8.230 nan 0.000 0.729 155 K N 0.000 120.155 120.400 -0.408 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.216 56.287 -0.118 0.000 0.838 155 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543