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 1s89_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPNDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE LK 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 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 E N 1.725 121.935 120.200 0.017 0.000 2.367 2 E HA 0.595 4.945 4.350 0.000 0.000 0.292 2 E C -2.190 174.418 176.600 0.014 0.000 0.900 2 E CA -0.138 56.274 56.400 0.020 0.000 0.807 2 E CB 1.350 31.070 29.700 0.033 0.000 1.337 2 E HN 0.513 nan 8.360 nan 0.000 0.394 3 L N 2.500 123.729 121.223 0.010 0.000 2.330 3 L HA 0.797 5.137 4.340 0.000 0.000 0.271 3 L C 0.471 177.356 176.870 0.025 0.000 1.013 3 L CA -0.765 54.080 54.840 0.009 0.000 0.816 3 L CB 2.121 44.179 42.059 -0.001 0.000 1.287 3 L HN 0.566 nan 8.230 nan 0.000 0.435 4 T N -0.981 113.596 114.554 0.037 0.000 2.573 4 T HA 0.540 4.891 4.350 0.000 0.000 0.259 4 T C -1.013 173.718 174.700 0.051 0.000 0.886 4 T CA -0.209 61.919 62.100 0.047 0.000 1.110 4 T CB 2.062 70.969 68.868 0.064 0.000 1.421 4 T HN 0.704 nan 8.240 nan 0.000 0.523 5 T N 0.166 114.753 114.554 0.056 0.000 2.916 5 T HA 0.693 5.043 4.350 0.000 0.000 0.305 5 T C -1.462 173.275 174.700 0.061 0.000 1.119 5 T CA -0.712 61.421 62.100 0.056 0.000 1.008 5 T CB 1.624 70.518 68.868 0.043 0.000 1.129 5 T HN 0.726 nan 8.240 nan 0.000 0.480 6 R N 1.755 122.292 120.500 0.062 0.000 2.744 6 R HA 0.672 5.012 4.340 0.000 0.000 0.279 6 R C -1.234 175.091 176.300 0.041 0.000 0.977 6 R CA -0.551 55.581 56.100 0.054 0.000 0.906 6 R CB 2.002 32.343 30.300 0.068 0.000 1.197 6 R HN 0.678 nan 8.270 nan 0.000 0.463 7 T N 4.896 119.467 114.554 0.028 0.000 2.770 7 T HA 0.333 4.683 4.350 0.000 0.000 0.297 7 T C -0.055 174.657 174.700 0.020 0.000 0.997 7 T CA -0.555 61.559 62.100 0.022 0.000 0.949 7 T CB 0.463 69.339 68.868 0.014 0.000 0.941 7 T HN 0.318 nan 8.240 nan 0.000 0.457 8 L N 6.669 127.906 121.223 0.023 0.000 2.410 8 L HA 0.291 4.631 4.340 0.000 0.000 0.273 8 L C -1.622 175.257 176.870 0.015 0.000 1.152 8 L CA -1.894 52.959 54.840 0.022 0.000 0.855 8 L CB 0.201 42.271 42.059 0.017 0.000 1.129 8 L HN 0.312 nan 8.230 nan 0.000 0.463 9 P HA 0.037 nan 4.420 nan 0.000 0.272 9 P C 0.148 177.444 177.300 -0.007 0.000 1.230 9 P CA -0.305 62.809 63.100 0.024 0.000 0.788 9 P CB 1.176 32.917 31.700 0.069 0.000 0.949 10 A N 2.882 125.690 122.820 -0.021 0.000 1.933 10 A HA -0.152 4.168 4.320 0.000 0.000 0.218 10 A C 1.579 179.138 177.584 -0.042 0.000 1.175 10 A CA 1.114 53.131 52.037 -0.034 0.000 0.628 10 A CB -0.620 18.356 19.000 -0.039 0.000 0.814 10 A HN 0.534 nan 8.150 nan 0.000 0.444 11 R N 1.356 121.817 120.500 -0.064 0.000 2.296 11 R HA 0.151 4.491 4.340 0.000 0.000 0.327 11 R C -0.752 175.521 176.300 -0.044 0.000 1.137 11 R CA -0.451 55.583 56.100 -0.110 0.000 1.020 11 R CB 0.244 30.447 30.300 -0.162 0.000 1.110 11 R HN 0.156 nan 8.270 nan 0.000 0.499 12 K N 2.716 123.206 120.400 0.151 0.000 2.295 12 K HA 0.054 4.374 4.320 0.000 0.000 0.270 12 K C -0.433 176.139 176.600 -0.046 0.000 1.011 12 K CA -0.140 56.145 56.287 -0.002 0.000 0.953 12 K CB 0.608 32.968 32.500 -0.233 0.000 0.956 12 K HN 0.532 nan 8.250 nan 0.000 0.477 13 H N 1.635 120.763 119.070 0.096 0.000 2.741 13 H HA 0.321 4.877 4.556 0.000 0.000 0.282 13 H C -0.158 175.255 175.328 0.142 0.000 1.122 13 H CA -0.212 55.958 56.048 0.203 0.000 1.293 13 H CB 0.061 29.904 29.762 0.135 0.000 1.415 13 H HN 0.296 nan 8.280 nan 0.000 0.472 14 I N 2.259 122.996 120.570 0.280 0.000 2.359 14 I HA 0.464 4.634 4.170 0.000 0.000 0.294 14 I C 0.188 176.449 176.117 0.241 0.000 0.987 14 I CA -0.886 60.538 61.300 0.206 0.000 1.225 14 I CB 1.466 39.575 38.000 0.183 0.000 1.366 14 I HN 0.546 nan 8.210 nan 0.000 0.466 15 A N 7.880 130.776 122.820 0.127 0.000 2.304 15 A HA 0.809 5.129 4.320 0.000 0.000 0.323 15 A C -0.708 176.900 177.584 0.040 0.000 1.195 15 A CA -0.472 51.618 52.037 0.089 0.000 0.826 15 A CB 0.608 19.596 19.000 -0.019 0.000 1.184 15 A HN 0.708 nan 8.150 nan 0.000 0.496 16 L N 3.208 124.453 121.223 0.037 0.000 2.325 16 L HA 0.644 4.984 4.340 0.000 0.000 0.281 16 L C -0.986 175.862 176.870 -0.036 0.000 1.004 16 L CA -0.716 54.115 54.840 -0.016 0.000 0.823 16 L CB 1.785 43.855 42.059 0.020 0.000 1.236 16 L HN 0.424 nan 8.230 nan 0.000 0.415 17 V N 2.135 122.014 119.914 -0.057 0.000 2.686 17 V HA 0.868 4.988 4.120 0.000 0.000 0.306 17 V C -0.488 175.711 176.094 0.175 0.000 1.065 17 V CA -0.513 61.771 62.300 -0.026 0.000 0.894 17 V CB 1.904 33.531 31.823 -0.326 0.000 1.004 17 V HN 0.832 nan 8.190 nan 0.000 0.424 18 A N 2.534 125.480 122.820 0.210 0.000 2.486 18 A HA 0.766 5.086 4.320 0.000 0.000 0.300 18 A C -0.950 176.859 177.584 0.374 0.000 1.048 18 A CA -0.587 51.623 52.037 0.288 0.000 0.696 18 A CB 1.078 20.193 19.000 0.191 0.000 1.278 18 A HN 0.955 nan 8.150 nan 0.000 0.405 19 H N 0.789 120.047 119.070 0.315 0.000 2.551 19 H HA 0.087 4.643 4.556 0.000 0.000 0.358 19 H C 0.247 175.691 175.328 0.193 0.000 1.151 19 H CA -0.675 55.527 56.048 0.257 0.000 1.374 19 H CB 1.131 31.050 29.762 0.261 0.000 1.473 19 H HN 0.797 nan 8.280 nan 0.000 0.574 20 D N 1.196 121.753 120.400 0.262 0.000 2.154 20 D HA -0.205 4.435 4.640 0.000 0.000 0.190 20 D C 1.503 177.836 176.300 0.056 0.000 1.003 20 D CA 1.761 55.829 54.000 0.115 0.000 0.849 20 D CB -0.304 40.511 40.800 0.025 0.000 0.942 20 D HN 0.620 nan 8.370 nan 0.000 0.446 21 H N -1.701 117.436 119.070 0.112 0.000 2.567 21 H HA 0.109 4.665 4.556 0.000 0.000 0.276 21 H C 1.351 176.726 175.328 0.079 0.000 1.016 21 H CA 0.486 56.580 56.048 0.077 0.000 1.186 21 H CB 0.052 29.845 29.762 0.051 0.000 1.351 21 H HN 0.185 nan 8.280 nan 0.000 0.605 22 C N -0.773 118.653 119.300 0.211 0.000 3.336 22 C HA 0.144 4.604 4.460 0.000 0.000 0.291 22 C C 2.008 177.131 174.990 0.221 0.000 1.363 22 C CA -0.591 58.539 59.018 0.187 0.000 1.737 22 C CB 0.063 27.918 27.740 0.192 0.000 2.274 22 C HN 0.502 nan 8.230 nan 0.000 0.663 23 K N 1.322 121.827 120.400 0.175 0.000 2.147 23 K HA -0.184 4.136 4.320 0.000 0.000 0.205 23 K C 2.547 179.232 176.600 0.141 0.000 1.049 23 K CA 1.949 58.327 56.287 0.151 0.000 0.936 23 K CB -0.123 32.442 32.500 0.108 0.000 0.722 23 K HN 0.641 nan 8.250 nan 0.000 0.446 24 Q N 1.000 120.872 119.800 0.119 0.000 2.079 24 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 24 Q C 1.928 178.021 176.000 0.155 0.000 0.974 24 Q CA 1.655 57.524 55.803 0.110 0.000 0.840 24 Q CB -0.648 28.136 28.738 0.076 0.000 0.898 24 Q HN 0.348 nan 8.270 nan 0.000 0.430 25 M N -0.472 119.237 119.600 0.182 0.000 2.080 25 M HA -0.073 4.407 4.480 0.000 0.000 0.260 25 M C 2.422 178.960 176.300 0.397 0.000 1.068 25 M CA 1.672 57.115 55.300 0.237 0.000 1.109 25 M CB -0.334 32.362 32.600 0.159 0.000 1.342 25 M HN 0.463 nan 8.290 nan 0.000 0.405 26 L N 0.551 122.027 121.223 0.422 0.000 2.017 26 L HA -0.207 4.133 4.340 0.000 0.000 0.208 26 L C 2.449 179.487 176.870 0.280 0.000 1.073 26 L CA 1.808 56.816 54.840 0.281 0.000 0.745 26 L CB -0.499 41.582 42.059 0.036 0.000 0.894 26 L HN 0.240 nan 8.230 nan 0.000 0.432 27 M N -1.000 118.723 119.600 0.205 0.000 2.073 27 M HA -0.215 4.265 4.480 0.000 0.000 0.258 27 M C 2.427 178.832 176.300 0.175 0.000 1.070 27 M CA 1.979 57.375 55.300 0.160 0.000 1.103 27 M CB -1.537 31.131 32.600 0.113 0.000 1.321 27 M HN 0.302 nan 8.290 nan 0.000 0.405 28 S N -0.584 115.231 115.700 0.191 0.000 2.359 28 S HA -0.209 4.261 4.470 0.000 0.000 0.224 28 S C 1.508 176.238 174.600 0.217 0.000 1.035 28 S CA 1.392 59.691 58.200 0.166 0.000 1.018 28 S CB -0.622 62.675 63.200 0.161 0.000 0.876 28 S HN 0.624 nan 8.310 nan 0.000 0.448 29 W N 2.307 123.700 121.300 0.156 0.000 2.338 29 W HA -0.184 4.476 4.660 0.000 0.000 0.304 29 W C 2.026 178.688 176.519 0.239 0.000 1.212 29 W CA 1.193 58.678 57.345 0.233 0.000 1.264 29 W CB -0.572 29.052 29.460 0.273 0.000 1.142 29 W HN 0.015 nan 8.180 nan 0.000 0.512 30 V N 1.000 121.086 119.914 0.287 0.000 2.307 30 V HA -0.285 3.835 4.120 0.000 0.000 0.245 30 V C 2.631 178.708 176.094 -0.029 0.000 1.045 30 V CA 2.828 65.185 62.300 0.095 0.000 1.024 30 V CB -1.737 30.181 31.823 0.160 0.000 0.651 30 V HN 0.406 nan 8.190 nan 0.000 0.449 31 E N 0.180 120.381 120.200 0.001 0.000 2.085 31 E HA -0.300 4.051 4.350 0.000 0.000 0.194 31 E C 2.168 178.691 176.600 -0.129 0.000 0.994 31 E CA 1.745 58.120 56.400 -0.041 0.000 0.801 31 E CB -0.621 29.074 29.700 -0.010 0.000 0.743 31 E HN 0.641 nan 8.360 nan 0.000 0.453 32 R N -0.779 119.598 120.500 -0.206 0.000 2.237 32 R HA 0.010 4.350 4.340 0.000 0.000 0.219 32 R C 1.066 176.956 176.300 -0.684 0.000 1.080 32 R CA 1.189 57.046 56.100 -0.406 0.000 0.995 32 R CB 0.082 30.108 30.300 -0.457 0.000 0.875 32 R HN 0.574 nan 8.270 nan 0.000 0.462 33 H N -1.375 117.477 119.070 -0.363 0.000 2.567 33 H HA 0.100 4.656 4.556 0.000 0.000 0.267 33 H C 0.810 175.992 175.328 -0.244 0.000 1.148 33 H CA -0.160 55.651 56.048 -0.394 0.000 1.031 33 H CB 0.723 30.030 29.762 -0.759 0.000 1.691 33 H HN 0.266 nan 8.280 nan 0.000 0.588 34 Q N 1.403 121.140 119.800 -0.105 0.000 2.061 34 Q HA -0.099 4.242 4.340 0.000 0.000 0.204 34 Q C -0.841 175.146 176.000 -0.020 0.000 0.984 34 Q CA 1.482 57.257 55.803 -0.047 0.000 0.846 34 Q CB -0.299 28.413 28.738 -0.044 0.000 0.902 34 Q HN 0.286 nan 8.270 nan 0.000 0.421 35 P HA -0.217 nan 4.420 nan 0.000 0.217 35 P C 1.226 178.542 177.300 0.025 0.000 1.158 35 P CA 1.171 64.264 63.100 -0.012 0.000 0.887 35 P CB -0.111 31.572 31.700 -0.029 0.000 0.792 36 L N -1.361 119.889 121.223 0.045 0.000 2.095 36 L HA -0.029 4.311 4.340 0.000 0.000 0.204 36 L C 2.083 179.089 176.870 0.228 0.000 1.080 36 L CA 1.618 56.535 54.840 0.130 0.000 0.759 36 L CB -1.307 40.821 42.059 0.114 0.000 0.914 36 L HN -0.121 nan 8.230 nan 0.000 0.439 37 L N -0.579 120.728 121.223 0.140 0.000 2.275 37 L HA -0.145 4.195 4.340 0.000 0.000 0.215 37 L C 2.389 179.346 176.870 0.144 0.000 1.119 37 L CA 0.722 55.665 54.840 0.172 0.000 0.790 37 L CB -0.479 41.626 42.059 0.077 0.000 0.919 37 L HN 0.320 nan 8.230 nan 0.000 0.443 38 E N 0.282 120.532 120.200 0.083 0.000 2.097 38 E HA -0.177 4.173 4.350 0.000 0.000 0.196 38 E C 1.048 177.663 176.600 0.026 0.000 1.000 38 E CA 1.176 57.598 56.400 0.037 0.000 0.804 38 E CB 0.136 29.845 29.700 0.014 0.000 0.740 38 E HN 0.484 nan 8.360 nan 0.000 0.454 39 Q N -0.776 119.041 119.800 0.029 0.000 2.189 39 Q HA 0.203 4.543 4.340 0.000 0.000 0.193 39 Q C -0.394 175.587 176.000 -0.032 0.000 1.034 39 Q CA -0.624 55.122 55.803 -0.096 0.000 1.062 39 Q CB 0.511 29.110 28.738 -0.232 0.000 1.118 39 Q HN 0.280 nan 8.270 nan 0.000 0.569 40 H N -2.493 116.555 119.070 -0.036 0.000 4.560 40 H HA -0.144 4.412 4.556 0.000 0.000 0.259 40 H C -1.303 173.974 175.328 -0.085 0.000 0.556 40 H CA 0.258 56.265 56.048 -0.069 0.000 0.698 40 H CB -0.828 28.940 29.762 0.010 0.000 1.001 40 H HN 0.352 nan 8.280 nan 0.000 0.304 41 V N 4.021 123.924 119.914 -0.019 0.000 2.427 41 V HA 0.412 4.532 4.120 0.000 0.000 0.286 41 V C 0.847 176.953 176.094 0.021 0.000 1.034 41 V CA -0.648 61.609 62.300 -0.072 0.000 0.893 41 V CB 1.629 33.363 31.823 -0.148 0.000 0.982 41 V HN 0.333 nan 8.190 nan 0.000 0.452 42 L N 5.188 126.357 121.223 -0.090 0.000 2.329 42 L HA 0.652 4.992 4.340 0.000 0.000 0.279 42 L C -1.106 175.651 176.870 -0.189 0.000 1.014 42 L CA -0.580 54.254 54.840 -0.012 0.000 0.814 42 L CB 1.362 43.434 42.059 0.022 0.000 1.257 42 L HN 0.523 nan 8.230 nan 0.000 0.424 43 Y N 1.128 121.453 120.300 0.041 0.000 2.570 43 Y HA 0.866 5.416 4.550 0.000 0.000 0.345 43 Y C 0.121 176.023 175.900 0.005 0.000 1.014 43 Y CA -0.873 57.240 58.100 0.022 0.000 1.063 43 Y CB 2.289 40.759 38.460 0.016 0.000 1.272 43 Y HN 0.667 nan 8.280 nan 0.000 0.477 44 A N -0.076 122.836 122.820 0.154 0.000 2.601 44 A HA 0.653 4.973 4.320 0.000 0.000 0.291 44 A C -0.556 177.054 177.584 0.044 0.000 1.075 44 A CA -0.618 51.461 52.037 0.070 0.000 0.671 44 A CB 0.378 19.409 19.000 0.051 0.000 1.277 44 A HN 0.738 nan 8.150 nan 0.000 0.417 45 T N -0.672 113.890 114.554 0.012 0.000 2.726 45 T HA 0.476 4.826 4.350 0.000 0.000 0.294 45 T C 1.610 176.326 174.700 0.027 0.000 1.013 45 T CA 0.251 62.357 62.100 0.009 0.000 0.996 45 T CB 0.399 69.265 68.868 -0.003 0.000 1.016 45 T HN 1.750 nan 8.240 nan 0.000 0.529 46 G N 0.777 109.593 108.800 0.027 0.000 2.739 46 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 46 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 46 G C 1.517 176.438 174.900 0.034 0.000 1.298 46 G CA 1.605 46.722 45.100 0.029 0.000 0.804 46 G HN 0.788 nan 8.290 nan 0.000 0.623 47 T N 0.720 115.299 114.554 0.042 0.000 2.622 47 T HA -0.155 4.195 4.350 0.000 0.000 0.266 47 T C 2.552 177.281 174.700 0.049 0.000 1.047 47 T CA 2.075 64.202 62.100 0.045 0.000 1.159 47 T CB -0.958 67.943 68.868 0.054 0.000 0.863 47 T HN 0.313 nan 8.240 nan 0.000 0.422 48 T N 1.291 115.881 114.554 0.060 0.000 2.653 48 T HA -0.132 4.218 4.350 0.000 0.000 0.268 48 T C 2.228 176.956 174.700 0.047 0.000 1.035 48 T CA 1.584 63.721 62.100 0.060 0.000 1.154 48 T CB -1.077 67.829 68.868 0.064 0.000 0.862 48 T HN 0.561 nan 8.240 nan 0.000 0.441 49 G N 1.968 110.792 108.800 0.039 0.000 2.459 49 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 49 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 49 G C 1.635 176.551 174.900 0.026 0.000 1.183 49 G CA 0.754 45.873 45.100 0.032 0.000 0.776 49 G HN 0.437 nan 8.290 nan 0.000 0.552 50 N N 0.400 119.114 118.700 0.025 0.000 2.166 50 N HA -0.036 4.704 4.740 0.000 0.000 0.186 50 N C 2.356 177.879 175.510 0.023 0.000 1.019 50 N CA 0.810 53.872 53.050 0.020 0.000 0.856 50 N CB -0.198 38.300 38.487 0.019 0.000 0.993 50 N HN 0.290 nan 8.380 nan 0.000 0.426 51 L N 0.935 122.176 121.223 0.030 0.000 2.017 51 L HA -0.131 4.209 4.340 0.000 0.000 0.208 51 L C 2.296 179.186 176.870 0.033 0.000 1.073 51 L CA 0.968 55.828 54.840 0.032 0.000 0.745 51 L CB -0.453 41.631 42.059 0.041 0.000 0.894 51 L HN 0.095 nan 8.230 nan 0.000 0.432 52 I N -0.899 119.693 120.570 0.038 0.000 2.142 52 I HA -0.321 3.849 4.170 0.000 0.000 0.240 52 I C 2.843 178.976 176.117 0.027 0.000 1.078 52 I CA 1.431 62.754 61.300 0.039 0.000 1.343 52 I CB -0.383 37.644 38.000 0.046 0.000 1.046 52 I HN 0.175 nan 8.210 nan 0.000 0.405 53 S N 0.263 115.975 115.700 0.019 0.000 2.383 53 S HA -0.216 4.254 4.470 0.000 0.000 0.229 53 S C 2.202 176.808 174.600 0.009 0.000 1.030 53 S CA 1.418 59.623 58.200 0.009 0.000 1.002 53 S CB -0.280 62.922 63.200 0.003 0.000 0.829 53 S HN 0.306 nan 8.310 nan 0.000 0.467 54 R N -0.138 120.370 120.500 0.013 0.000 2.189 54 R HA 0.118 4.458 4.340 0.000 0.000 0.218 54 R C 1.808 178.115 176.300 0.012 0.000 1.074 54 R CA 1.078 57.184 56.100 0.011 0.000 0.991 54 R CB -0.205 30.103 30.300 0.013 0.000 0.883 54 R HN 0.410 nan 8.270 nan 0.000 0.457 55 A N -0.809 122.020 122.820 0.016 0.000 2.288 55 A HA 0.046 4.367 4.320 0.000 0.000 0.216 55 A C 1.545 179.136 177.584 0.012 0.000 1.199 55 A CA 0.723 52.770 52.037 0.015 0.000 0.891 55 A CB 0.350 19.363 19.000 0.023 0.000 0.923 55 A HN 0.457 nan 8.150 nan 0.000 0.500 56 T N -6.224 108.337 114.554 0.011 0.000 2.955 56 T HA 0.419 4.769 4.350 0.000 0.000 0.251 56 T C 1.474 176.175 174.700 0.001 0.000 1.002 56 T CA 1.154 63.258 62.100 0.006 0.000 0.970 56 T CB 0.353 69.227 68.868 0.010 0.000 1.091 56 T HN 1.577 nan 8.240 nan 0.000 0.495 57 G N 1.828 110.629 108.800 0.002 0.000 2.179 57 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 57 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 57 G C 0.098 174.995 174.900 -0.005 0.000 0.977 57 G CA 0.331 45.429 45.100 -0.002 0.000 0.641 57 G HN 0.577 nan 8.290 nan 0.000 0.533 58 M N 0.558 120.156 119.600 -0.002 0.000 2.226 58 M HA 0.245 4.725 4.480 0.000 0.000 0.324 58 M C 0.323 176.614 176.300 -0.014 0.000 1.112 58 M CA -0.261 55.035 55.300 -0.006 0.000 1.176 58 M CB 0.223 32.825 32.600 0.004 0.000 1.430 58 M HN 0.057 nan 8.290 nan 0.000 0.462 59 N N 1.381 120.065 118.700 -0.026 0.000 2.444 59 N HA 0.353 5.093 4.740 0.000 0.000 0.271 59 N C -1.355 174.118 175.510 -0.061 0.000 1.069 59 N CA -0.042 52.982 53.050 -0.043 0.000 0.965 59 N CB 1.143 39.597 38.487 -0.054 0.000 1.092 59 N HN 0.275 nan 8.380 nan 0.000 0.476 60 V N 2.682 122.559 119.914 -0.062 0.000 2.623 60 V HA 0.248 4.368 4.120 0.000 0.000 0.304 60 V C -0.284 175.754 176.094 -0.093 0.000 1.054 60 V CA -1.114 61.140 62.300 -0.077 0.000 0.882 60 V CB 1.932 33.740 31.823 -0.025 0.000 1.002 60 V HN 0.512 nan 8.190 nan 0.000 0.424 61 N N 3.813 122.410 118.700 -0.173 0.000 2.415 61 N HA 0.425 5.165 4.740 0.000 0.000 0.250 61 N C 0.054 175.561 175.510 -0.004 0.000 1.127 61 N CA 0.023 52.999 53.050 -0.124 0.000 0.945 61 N CB 1.800 40.129 38.487 -0.263 0.000 1.196 61 N HN 0.861 nan 8.380 nan 0.000 0.499 62 A N 3.646 126.472 122.820 0.010 0.000 2.301 62 A HA 0.521 4.841 4.320 0.000 0.000 0.298 62 A C 0.639 178.246 177.584 0.039 0.000 1.185 62 A CA -0.491 51.564 52.037 0.031 0.000 0.830 62 A CB 0.692 19.703 19.000 0.019 0.000 1.112 62 A HN 0.482 nan 8.150 nan 0.000 0.508 63 M N 1.425 121.051 119.600 0.044 0.000 2.474 63 M HA 0.436 4.916 4.480 0.000 0.000 0.238 63 M C 0.402 176.714 176.300 0.019 0.000 1.111 63 M CA -0.466 54.852 55.300 0.031 0.000 1.025 63 M CB -0.376 32.238 32.600 0.022 0.000 1.348 63 M HN 0.558 nan 8.290 nan 0.000 0.579 64 L N 0.296 121.526 121.223 0.012 0.000 2.474 64 L HA 0.108 4.448 4.340 0.000 0.000 0.259 64 L C 0.968 177.846 176.870 0.015 0.000 1.232 64 L CA -0.158 54.689 54.840 0.012 0.000 0.821 64 L CB 0.331 42.394 42.059 0.007 0.000 1.108 64 L HN 0.698 nan 8.230 nan 0.000 0.495 65 S N 0.275 115.987 115.700 0.020 0.000 2.579 65 S HA 0.130 4.600 4.470 0.000 0.000 0.275 65 S C 1.260 175.879 174.600 0.030 0.000 1.345 65 S CA -0.026 58.192 58.200 0.030 0.000 1.031 65 S CB 1.270 64.489 63.200 0.033 0.000 0.892 65 S HN 0.738 nan 8.310 nan 0.000 0.529 66 G N 4.336 113.164 108.800 0.047 0.000 2.599 66 G HA2 -0.178 3.783 3.960 0.000 0.000 0.219 66 G HA3 -0.178 3.783 3.960 0.000 0.000 0.219 66 G C -1.095 173.834 174.900 0.048 0.000 1.193 66 G CA 1.142 46.274 45.100 0.054 0.000 0.778 66 G HN 0.684 nan 8.290 nan 0.000 0.589 67 P HA -0.018 nan 4.420 nan 0.000 0.221 67 P C 1.787 179.101 177.300 0.024 0.000 1.145 67 P CA 1.003 64.124 63.100 0.035 0.000 0.795 67 P CB 0.072 31.790 31.700 0.030 0.000 0.775 68 M N -2.748 116.866 119.600 0.022 0.000 2.495 68 M HA 0.332 4.812 4.480 0.000 0.000 0.237 68 M C 1.225 177.530 176.300 0.010 0.000 1.131 68 M CA 0.722 56.031 55.300 0.015 0.000 1.032 68 M CB -0.581 32.028 32.600 0.015 0.000 1.513 68 M HN 0.136 nan 8.290 nan 0.000 0.488 69 G N -0.856 107.950 108.800 0.009 0.000 2.273 69 G HA2 -0.146 3.814 3.960 0.000 0.000 0.162 69 G HA3 -0.146 3.814 3.960 0.000 0.000 0.162 69 G C 0.989 175.883 174.900 -0.010 0.000 1.006 69 G CA 0.017 45.117 45.100 -0.000 0.000 0.704 69 G HN 0.457 nan 8.290 nan 0.000 0.487 70 G N 0.879 109.675 108.800 -0.007 0.000 2.442 70 G HA2 -0.100 3.860 3.960 0.000 0.000 0.219 70 G HA3 -0.100 3.860 3.960 0.000 0.000 0.219 70 G C 1.228 176.096 174.900 -0.053 0.000 1.141 70 G CA 1.852 46.939 45.100 -0.021 0.000 0.763 70 G HN 0.419 nan 8.290 nan 0.000 0.554 71 D N 0.418 120.785 120.400 -0.055 0.000 2.117 71 D HA -0.085 4.555 4.640 0.000 0.000 0.197 71 D C 2.661 178.912 176.300 -0.081 0.000 0.987 71 D CA 0.888 54.829 54.000 -0.098 0.000 0.829 71 D CB -0.259 40.508 40.800 -0.055 0.000 0.961 71 D HN 0.398 nan 8.370 nan 0.000 0.460 72 Q N 0.084 119.855 119.800 -0.048 0.000 2.172 72 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 72 Q C 2.182 178.147 176.000 -0.057 0.000 0.964 72 Q CA 0.698 56.475 55.803 -0.043 0.000 0.855 72 Q CB -0.017 28.706 28.738 -0.025 0.000 0.918 72 Q HN 0.452 nan 8.270 nan 0.000 0.444 73 Q N -0.106 119.660 119.800 -0.057 0.000 2.079 73 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 73 Q C 2.246 178.190 176.000 -0.094 0.000 0.974 73 Q CA 1.319 57.084 55.803 -0.063 0.000 0.840 73 Q CB 0.049 28.762 28.738 -0.042 0.000 0.898 73 Q HN 0.191 nan 8.270 nan 0.000 0.430 74 V N 0.535 120.386 119.914 -0.104 0.000 2.295 74 V HA -0.208 3.913 4.120 0.000 0.000 0.246 74 V C 2.262 178.271 176.094 -0.143 0.000 1.049 74 V CA 1.976 64.193 62.300 -0.138 0.000 1.024 74 V CB -1.252 30.478 31.823 -0.155 0.000 0.648 74 V HN 0.539 nan 8.190 nan 0.000 0.447 75 G N -0.187 108.545 108.800 -0.114 0.000 2.476 75 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 75 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 75 G C 1.786 176.616 174.900 -0.117 0.000 1.164 75 G CA 1.281 46.327 45.100 -0.089 0.000 0.768 75 G HN 0.622 nan 8.290 nan 0.000 0.560 76 A N 0.551 123.299 122.820 -0.119 0.000 1.883 76 A HA 0.053 4.373 4.320 0.000 0.000 0.217 76 A C 2.471 179.926 177.584 -0.215 0.000 1.186 76 A CA 1.439 53.388 52.037 -0.146 0.000 0.624 76 A CB -0.472 18.460 19.000 -0.114 0.000 0.822 76 A HN 0.365 nan 8.150 nan 0.000 0.444 77 L N -0.659 120.435 121.223 -0.215 0.000 2.079 77 L HA -0.201 4.140 4.340 0.000 0.000 0.210 77 L C 2.497 179.173 176.870 -0.323 0.000 1.081 77 L CA 1.229 55.906 54.840 -0.272 0.000 0.752 77 L CB -0.527 41.353 42.059 -0.298 0.000 0.896 77 L HN 0.410 nan 8.230 nan 0.000 0.433 78 I N -0.344 120.054 120.570 -0.288 0.000 2.202 78 I HA -0.291 3.879 4.170 0.000 0.000 0.242 78 I C 2.784 178.563 176.117 -0.562 0.000 1.091 78 I CA 1.643 62.762 61.300 -0.302 0.000 1.368 78 I CB -0.331 37.575 38.000 -0.157 0.000 1.058 78 I HN 0.340 nan 8.210 nan 0.000 0.410 79 S N 0.204 115.523 115.700 -0.636 0.000 2.442 79 S HA -0.182 4.288 4.470 0.000 0.000 0.236 79 S C 1.523 175.458 174.600 -1.108 0.000 1.007 79 S CA 1.098 58.584 58.200 -1.190 0.000 0.965 79 S CB -0.470 62.439 63.200 -0.485 0.000 0.773 79 S HN 0.507 nan 8.310 nan 0.000 0.504 80 E N 0.708 120.515 120.200 -0.655 0.000 2.437 80 E HA 0.315 4.665 4.350 0.000 0.000 0.189 80 E C 1.005 177.334 176.600 -0.452 0.000 1.054 80 E CA 0.091 56.190 56.400 -0.502 0.000 0.874 80 E CB -0.155 29.344 29.700 -0.336 0.000 1.011 80 E HN 0.683 nan 8.360 nan 0.000 0.474 81 G N 2.127 110.615 108.800 -0.520 0.000 2.225 81 G HA2 -0.321 3.639 3.960 0.000 0.000 0.267 81 G HA3 -0.321 3.639 3.960 0.000 0.000 0.267 81 G C 0.896 175.614 174.900 -0.303 0.000 1.024 81 G CA 0.474 45.359 45.100 -0.358 0.000 0.784 81 G HN 0.161 nan 8.290 nan 0.000 0.507 82 K N -0.851 119.343 120.400 -0.344 0.000 2.361 82 K HA 0.279 4.599 4.320 0.000 0.000 0.194 82 K C 0.846 177.186 176.600 -0.433 0.000 1.032 82 K CA 0.274 56.321 56.287 -0.400 0.000 1.048 82 K CB 0.816 33.089 32.500 -0.377 0.000 0.842 82 K HN 0.421 nan 8.250 nan 0.000 0.526 83 I N 1.673 122.054 120.570 -0.315 0.000 2.465 83 I HA 0.117 4.287 4.170 0.000 0.000 0.291 83 I C 0.348 176.411 176.117 -0.090 0.000 1.014 83 I CA -0.247 60.921 61.300 -0.220 0.000 1.093 83 I CB 1.905 39.765 38.000 -0.234 0.000 1.267 83 I HN -0.076 nan 8.210 nan 0.000 0.431 84 D N 4.052 124.456 120.400 0.006 0.000 2.380 84 D HA 0.136 4.776 4.640 0.000 0.000 0.212 84 D C 0.250 176.572 176.300 0.037 0.000 1.021 84 D CA 0.886 54.902 54.000 0.027 0.000 0.884 84 D CB 1.575 42.407 40.800 0.053 0.000 1.001 84 D HN 0.168 nan 8.370 nan 0.000 0.506 85 V N 1.467 121.412 119.914 0.051 0.000 2.841 85 V HA 0.351 4.471 4.120 0.000 0.000 0.310 85 V C -1.262 174.875 176.094 0.072 0.000 1.090 85 V CA -0.978 61.372 62.300 0.083 0.000 0.930 85 V CB 3.048 34.952 31.823 0.134 0.000 1.014 85 V HN -0.071 nan 8.190 nan 0.000 0.425 86 L N 5.731 126.999 121.223 0.074 0.000 2.343 86 L HA 0.669 5.009 4.340 0.000 0.000 0.278 86 L C -1.047 175.863 176.870 0.068 0.000 0.996 86 L CA -0.073 54.801 54.840 0.056 0.000 0.831 86 L CB 1.392 43.483 42.059 0.053 0.000 1.232 86 L HN 0.464 nan 8.230 nan 0.000 0.413 87 I N 6.490 127.069 120.570 0.016 0.000 2.330 87 I HA 0.284 4.454 4.170 0.000 0.000 0.286 87 I C -0.826 175.285 176.117 -0.010 0.000 1.025 87 I CA -0.098 61.150 61.300 -0.087 0.000 1.197 87 I CB 0.495 38.321 38.000 -0.290 0.000 1.358 87 I HN 0.611 nan 8.210 nan 0.000 0.467 88 F N 6.783 126.709 119.950 -0.040 0.000 2.513 88 F HA 0.451 4.978 4.527 0.000 0.000 0.358 88 F C -0.705 175.271 175.800 0.294 0.000 1.118 88 F CA -0.740 57.291 58.000 0.052 0.000 1.037 88 F CB 0.901 39.953 39.000 0.087 0.000 1.276 88 F HN 0.242 nan 8.300 nan 0.000 0.446 89 F N 7.236 127.265 119.950 0.132 0.000 2.451 89 F HA 0.116 4.643 4.527 0.000 0.000 0.356 89 F C 0.177 175.803 175.800 -0.289 0.000 1.178 89 F CA -0.927 56.984 58.000 -0.149 0.000 1.210 89 F CB 0.202 39.149 39.000 -0.089 0.000 1.504 89 F HN 0.441 nan 8.300 nan 0.000 0.598 90 W N 2.324 123.249 121.300 -0.625 0.000 2.313 90 W HA 0.271 4.931 4.660 0.000 0.000 0.328 90 W C -0.455 175.933 176.519 -0.219 0.000 1.197 90 W CA -1.093 55.756 57.345 -0.826 0.000 1.235 90 W CB 0.370 29.143 29.460 -1.145 0.000 1.158 90 W HN 0.260 nan 8.180 nan 0.000 0.578 91 D N 4.235 124.800 120.400 0.275 0.000 2.339 91 D HA 0.102 4.742 4.640 0.000 0.000 0.256 91 D C -1.227 175.056 176.300 -0.028 0.000 1.214 91 D CA -2.049 52.001 54.000 0.083 0.000 0.877 91 D CB 1.431 42.362 40.800 0.219 0.000 1.111 91 D HN 0.148 nan 8.370 nan 0.000 0.478 92 P HA 0.086 nan 4.420 nan 0.000 0.255 92 P C 0.749 177.973 177.300 -0.127 0.000 1.248 92 P CA 0.171 63.036 63.100 -0.391 0.000 0.807 92 P CB 0.495 31.779 31.700 -0.694 0.000 1.150 93 L N -1.153 120.005 121.223 -0.109 0.000 3.069 93 L HA 0.363 4.703 4.340 0.000 0.000 0.271 93 L C -0.071 176.744 176.870 -0.091 0.000 1.201 93 L CA 0.091 54.876 54.840 -0.091 0.000 1.015 93 L CB 0.080 42.069 42.059 -0.115 0.000 1.371 93 L HN -0.111 nan 8.230 nan 0.000 0.574 94 N N 0.336 119.004 118.700 -0.054 0.000 2.367 94 N HA 0.459 5.200 4.740 0.000 0.000 0.278 94 N C -0.914 174.604 175.510 0.014 0.000 1.117 94 N CA -0.293 52.715 53.050 -0.069 0.000 0.867 94 N CB 2.391 40.758 38.487 -0.199 0.000 1.649 94 N HN -0.060 nan 8.380 nan 0.000 0.479 95 A N 0.714 123.537 122.820 0.006 0.000 2.316 95 A HA 0.686 5.007 4.320 0.000 0.000 0.284 95 A C 0.235 177.821 177.584 0.003 0.000 1.115 95 A CA -0.418 51.635 52.037 0.026 0.000 0.812 95 A CB 0.417 19.427 19.000 0.017 0.000 1.064 95 A HN 0.479 nan 8.150 nan 0.000 0.489 96 V N -0.342 119.572 119.914 0.000 0.000 2.876 96 V HA 0.656 4.776 4.120 0.000 0.000 0.312 96 V C -1.899 174.189 176.094 -0.011 0.000 1.085 96 V CA -1.449 60.825 62.300 -0.042 0.000 0.945 96 V CB 1.597 33.325 31.823 -0.160 0.000 1.017 96 V HN 0.714 nan 8.190 nan 0.000 0.428 97 P HA -0.111 nan 4.420 nan 0.000 0.217 97 P C 0.546 177.854 177.300 0.013 0.000 1.150 97 P CA 1.349 64.451 63.100 0.004 0.000 0.832 97 P CB -0.066 31.637 31.700 0.004 0.000 0.787 98 N N 0.262 118.974 118.700 0.020 0.000 2.623 98 N HA -0.047 4.694 4.740 0.000 0.000 0.263 98 N C 0.707 176.256 175.510 0.065 0.000 1.218 98 N CA -0.008 53.069 53.050 0.044 0.000 0.949 98 N CB -0.481 38.044 38.487 0.063 0.000 1.270 98 N HN 0.048 nan 8.380 nan 0.000 0.507 99 D N 1.920 122.345 120.400 0.042 0.000 2.117 99 D HA -0.075 4.565 4.640 0.000 0.000 0.197 99 D C -0.678 175.631 176.300 0.014 0.000 0.987 99 D CA 0.893 54.914 54.000 0.034 0.000 0.829 99 D CB -0.313 40.495 40.800 0.013 0.000 0.961 99 D HN 0.227 nan 8.370 nan 0.000 0.460 100 P HA -0.082 nan 4.420 nan 0.000 0.217 100 P C 0.635 177.942 177.300 0.012 0.000 1.150 100 P CA 1.303 64.405 63.100 0.003 0.000 0.832 100 P CB -0.018 31.684 31.700 0.004 0.000 0.787 101 D N -0.076 120.342 120.400 0.030 0.000 2.117 101 D HA -0.118 4.522 4.640 0.000 0.000 0.197 101 D C 2.096 178.430 176.300 0.055 0.000 0.987 101 D CA 0.896 54.917 54.000 0.036 0.000 0.829 101 D CB -0.960 39.867 40.800 0.045 0.000 0.961 101 D HN -0.021 nan 8.370 nan 0.000 0.460 102 V N 1.027 121.002 119.914 0.102 0.000 2.261 102 V HA -0.228 3.892 4.120 0.000 0.000 0.246 102 V C 2.283 178.396 176.094 0.032 0.000 1.047 102 V CA 1.495 63.894 62.300 0.166 0.000 1.015 102 V CB -0.366 31.559 31.823 0.170 0.000 0.642 102 V HN 0.151 nan 8.190 nan 0.000 0.446 103 K N 0.520 120.886 120.400 -0.057 0.000 2.097 103 K HA -0.095 4.225 4.320 0.000 0.000 0.206 103 K C 2.277 178.854 176.600 -0.039 0.000 1.049 103 K CA 1.627 57.857 56.287 -0.096 0.000 0.933 103 K CB -0.896 31.548 32.500 -0.094 0.000 0.717 103 K HN 0.488 nan 8.250 nan 0.000 0.442 104 A N 1.438 124.251 122.820 -0.012 0.000 1.933 104 A HA -0.143 4.177 4.320 0.000 0.000 0.218 104 A C 2.207 179.797 177.584 0.009 0.000 1.175 104 A CA 1.200 53.237 52.037 -0.000 0.000 0.628 104 A CB -0.499 18.503 19.000 0.004 0.000 0.814 104 A HN 0.219 nan 8.150 nan 0.000 0.444 105 L N -0.313 120.918 121.223 0.014 0.000 2.056 105 L HA -0.046 4.294 4.340 0.000 0.000 0.207 105 L C 2.206 179.101 176.870 0.041 0.000 1.078 105 L CA 1.636 56.482 54.840 0.009 0.000 0.749 105 L CB -0.532 41.507 42.059 -0.034 0.000 0.901 105 L HN 0.383 nan 8.230 nan 0.000 0.433 106 L N -0.812 120.443 121.223 0.054 0.000 2.141 106 L HA -0.152 4.188 4.340 0.000 0.000 0.209 106 L C 2.763 179.646 176.870 0.022 0.000 1.094 106 L CA 1.107 55.975 54.840 0.048 0.000 0.763 106 L CB -0.496 41.553 42.059 -0.017 0.000 0.908 106 L HN 0.314 nan 8.230 nan 0.000 0.437 107 R N 0.544 121.048 120.500 0.005 0.000 2.073 107 R HA -0.151 4.189 4.340 0.000 0.000 0.234 107 R C 2.322 178.632 176.300 0.017 0.000 1.134 107 R CA 1.344 57.443 56.100 -0.002 0.000 0.952 107 R CB -0.164 30.130 30.300 -0.010 0.000 0.850 107 R HN 0.310 nan 8.270 nan 0.000 0.433 108 L N 0.193 121.449 121.223 0.055 0.000 2.093 108 L HA -0.113 4.227 4.340 0.000 0.000 0.208 108 L C 2.623 179.603 176.870 0.184 0.000 1.085 108 L CA 1.176 56.099 54.840 0.138 0.000 0.755 108 L CB -0.454 41.701 42.059 0.160 0.000 0.904 108 L HN 0.344 nan 8.230 nan 0.000 0.435 109 A N -0.699 122.191 122.820 0.116 0.000 1.933 109 A HA -0.186 4.134 4.320 0.000 0.000 0.218 109 A C 2.312 179.953 177.584 0.094 0.000 1.175 109 A CA 2.232 54.338 52.037 0.115 0.000 0.628 109 A CB -0.726 18.327 19.000 0.089 0.000 0.814 109 A HN 0.369 nan 8.150 nan 0.000 0.444 110 T N -0.545 114.039 114.554 0.049 0.000 2.770 110 T HA -0.086 4.264 4.350 0.000 0.000 0.263 110 T C 1.907 176.584 174.700 -0.038 0.000 1.039 110 T CA 1.457 63.564 62.100 0.011 0.000 1.142 110 T CB -0.383 68.481 68.868 -0.007 0.000 0.868 110 T HN 0.138 nan 8.240 nan 0.000 0.435 111 V N -0.102 119.758 119.914 -0.090 0.000 2.287 111 V HA -0.170 3.951 4.120 0.000 0.000 0.248 111 V C 1.842 177.697 176.094 -0.397 0.000 1.053 111 V CA 1.459 63.594 62.300 -0.276 0.000 1.027 111 V CB -0.617 30.973 31.823 -0.388 0.000 0.646 111 V HN 0.639 nan 8.190 nan 0.000 0.447 112 W N -0.387 120.888 121.300 -0.042 0.000 3.292 112 W HA 0.203 4.863 4.660 0.000 0.000 0.263 112 W C 1.218 177.723 176.519 -0.024 0.000 1.318 112 W CA 0.367 57.686 57.345 -0.042 0.000 1.663 112 W CB -0.652 28.774 29.460 -0.058 0.000 1.114 112 W HN 0.418 nan 8.180 nan 0.000 0.706 113 N N 1.428 120.182 118.700 0.090 0.000 2.705 113 N HA -0.227 4.513 4.740 0.000 0.000 0.255 113 N C -0.512 175.058 175.510 0.100 0.000 1.008 113 N CA 1.135 54.228 53.050 0.072 0.000 0.742 113 N CB -1.343 37.168 38.487 0.039 0.000 0.906 113 N HN 0.408 nan 8.380 nan 0.000 0.541 114 I N -3.105 117.531 120.570 0.110 0.000 2.707 114 I HA 0.752 4.922 4.170 0.000 0.000 0.309 114 I C -2.050 174.121 176.117 0.089 0.000 1.001 114 I CA -2.566 58.792 61.300 0.096 0.000 1.129 114 I CB 1.628 39.680 38.000 0.087 0.000 1.308 114 I HN -0.147 nan 8.210 nan 0.000 0.466 115 P HA 0.177 nan 4.420 nan 0.000 0.267 115 P C -1.034 176.329 177.300 0.105 0.000 1.209 115 P CA 0.052 63.217 63.100 0.107 0.000 0.763 115 P CB 0.749 32.532 31.700 0.140 0.000 0.816 116 V N 2.962 122.935 119.914 0.098 0.000 2.638 116 V HA 0.724 4.845 4.120 0.000 0.000 0.306 116 V C -0.192 175.961 176.094 0.098 0.000 1.052 116 V CA -0.797 61.566 62.300 0.104 0.000 0.885 116 V CB 2.004 33.892 31.823 0.108 0.000 0.999 116 V HN 0.592 nan 8.190 nan 0.000 0.424 117 A N 2.315 125.198 122.820 0.105 0.000 2.330 117 A HA 0.731 5.051 4.320 0.000 0.000 0.313 117 A C 0.462 178.147 177.584 0.168 0.000 1.124 117 A CA 0.097 52.189 52.037 0.091 0.000 0.774 117 A CB 1.568 20.591 19.000 0.039 0.000 1.198 117 A HN 1.018 nan 8.150 nan 0.000 0.465 118 T N -1.393 113.231 114.554 0.117 0.000 3.044 118 T HA 0.282 4.633 4.350 0.000 0.000 0.260 118 T C 0.162 174.747 174.700 -0.191 0.000 1.019 118 T CA 0.216 62.379 62.100 0.106 0.000 0.921 118 T CB -0.689 68.285 68.868 0.178 0.000 1.053 118 T HN 0.838 nan 8.240 nan 0.000 0.533 119 N N -0.941 117.593 118.700 -0.277 0.000 2.825 119 N HA 0.391 5.131 4.740 0.000 0.000 0.253 119 N C 0.477 175.655 175.510 -0.553 0.000 1.426 119 N CA -0.908 51.764 53.050 -0.630 0.000 0.851 119 N CB 1.068 39.303 38.487 -0.420 0.000 1.470 119 N HN -0.184 nan 8.380 nan 0.000 0.517 120 V N -0.000 119.547 119.914 -0.611 0.000 2.343 120 V HA -0.178 3.942 4.120 0.000 0.000 0.247 120 V C 2.434 178.486 176.094 -0.071 0.000 1.051 120 V CA 2.609 64.731 62.300 -0.297 0.000 1.036 120 V CB -1.402 30.332 31.823 -0.148 0.000 0.654 120 V HN 0.867 nan 8.190 nan 0.000 0.451 121 A N -0.117 122.664 122.820 -0.065 0.000 1.908 121 A HA -0.249 4.072 4.320 0.000 0.000 0.218 121 A C 2.402 180.027 177.584 0.068 0.000 1.181 121 A CA 2.644 54.707 52.037 0.042 0.000 0.627 121 A CB -1.007 17.958 19.000 -0.057 0.000 0.818 121 A HN 0.512 nan 8.150 nan 0.000 0.445 122 T N 0.116 114.639 114.554 -0.051 0.000 2.821 122 T HA 0.060 4.410 4.350 0.000 0.000 0.267 122 T C 2.212 176.950 174.700 0.063 0.000 1.046 122 T CA 1.384 63.470 62.100 -0.024 0.000 1.139 122 T CB -0.399 68.437 68.868 -0.053 0.000 0.871 122 T HN 0.596 nan 8.240 nan 0.000 0.454 123 A N 2.071 124.884 122.820 -0.011 0.000 1.877 123 A HA -0.152 4.168 4.320 0.000 0.000 0.216 123 A C 2.127 179.812 177.584 0.169 0.000 1.186 123 A CA 1.723 53.707 52.037 -0.088 0.000 0.620 123 A CB -0.722 17.884 19.000 -0.656 0.000 0.822 123 A HN 0.315 nan 8.150 nan 0.000 0.443 124 D N -0.825 119.744 120.400 0.281 0.000 2.104 124 D HA -0.140 4.500 4.640 0.000 0.000 0.194 124 D C 1.576 177.986 176.300 0.183 0.000 0.994 124 D CA 1.182 55.365 54.000 0.304 0.000 0.830 124 D CB -0.432 40.565 40.800 0.329 0.000 0.959 124 D HN 0.432 nan 8.370 nan 0.000 0.452 125 F N 0.632 120.603 119.950 0.036 0.000 2.171 125 F HA -0.035 4.492 4.527 0.000 0.000 0.300 125 F C 2.395 178.198 175.800 0.005 0.000 1.090 125 F CA 0.546 58.556 58.000 0.017 0.000 1.293 125 F CB -0.379 38.631 39.000 0.016 0.000 1.013 125 F HN -0.034 nan 8.300 nan 0.000 0.486 126 I N -0.625 120.057 120.570 0.187 0.000 2.252 126 I HA -0.273 3.897 4.170 0.000 0.000 0.245 126 I C 2.463 178.531 176.117 -0.082 0.000 1.102 126 I CA 1.258 62.629 61.300 0.119 0.000 1.385 126 I CB -0.341 37.745 38.000 0.145 0.000 1.064 126 I HN 0.077 nan 8.210 nan 0.000 0.414 127 I N 0.259 120.655 120.570 -0.290 0.000 2.676 127 I HA -0.251 3.919 4.170 0.000 0.000 0.259 127 I C 2.135 177.991 176.117 -0.436 0.000 1.194 127 I CA 1.298 62.122 61.300 -0.794 0.000 1.473 127 I CB 0.034 37.676 38.000 -0.596 0.000 1.096 127 I HN 0.307 nan 8.210 nan 0.000 0.443 128 Q N -0.382 119.303 119.800 -0.192 0.000 2.424 128 Q HA 0.064 4.404 4.340 0.000 0.000 0.204 128 Q C 0.873 176.839 176.000 -0.056 0.000 0.933 128 Q CA -0.116 55.617 55.803 -0.117 0.000 0.929 128 Q CB 0.401 29.051 28.738 -0.147 0.000 1.037 128 Q HN 0.260 nan 8.270 nan 0.000 0.511 129 S N 1.591 117.287 115.700 -0.007 0.000 2.549 129 S HA 0.035 4.505 4.470 0.000 0.000 0.283 129 S C -1.315 173.354 174.600 0.115 0.000 1.320 129 S CA -1.362 56.872 58.200 0.057 0.000 1.058 129 S CB 0.732 64.003 63.200 0.119 0.000 0.882 129 S HN 0.134 nan 8.310 nan 0.000 0.498 130 P HA -0.189 nan 4.420 nan 0.000 0.215 130 P C 0.355 177.829 177.300 0.289 0.000 1.163 130 P CA 1.684 64.859 63.100 0.126 0.000 0.894 130 P CB -0.274 31.444 31.700 0.030 0.000 0.791 131 H N -2.399 116.748 119.070 0.128 0.000 2.607 131 H HA 0.083 4.639 4.556 0.000 0.000 0.288 131 H C 1.413 176.829 175.328 0.146 0.000 1.058 131 H CA -0.538 55.580 56.048 0.117 0.000 1.178 131 H CB -0.635 29.177 29.762 0.084 0.000 1.340 131 H HN 0.122 nan 8.280 nan 0.000 0.591 132 F N 1.322 121.374 119.950 0.171 0.000 2.293 132 F HA -0.049 4.478 4.527 0.000 0.000 0.297 132 F C 1.380 177.275 175.800 0.159 0.000 1.089 132 F CA 0.826 58.900 58.000 0.123 0.000 1.377 132 F CB 0.308 39.356 39.000 0.080 0.000 1.051 132 F HN 0.092 nan 8.300 nan 0.000 0.511 133 N N 0.445 119.288 118.700 0.240 0.000 2.235 133 N HA 0.045 4.785 4.740 0.000 0.000 0.209 133 N C -0.769 174.781 175.510 0.067 0.000 1.122 133 N CA 0.241 53.400 53.050 0.181 0.000 0.845 133 N CB 0.129 38.756 38.487 0.233 0.000 1.004 133 N HN 0.298 nan 8.380 nan 0.000 0.499 134 D N 0.108 120.533 120.400 0.041 0.000 2.414 134 D HA 0.398 5.038 4.640 0.000 0.000 0.241 134 D C -0.208 176.065 176.300 -0.044 0.000 1.008 134 D CA -0.582 53.404 54.000 -0.024 0.000 1.001 134 D CB 1.658 42.401 40.800 -0.096 0.000 1.277 134 D HN -0.067 nan 8.370 nan 0.000 0.538 135 A N 0.430 123.215 122.820 -0.059 0.000 2.366 135 A HA 0.525 4.845 4.320 0.000 0.000 0.272 135 A C -0.373 177.181 177.584 -0.051 0.000 1.135 135 A CA -0.256 51.757 52.037 -0.041 0.000 0.804 135 A CB 0.314 19.294 19.000 -0.033 0.000 1.064 135 A HN 0.268 nan 8.150 nan 0.000 0.499 136 V N 3.328 123.234 119.914 -0.013 0.000 2.760 136 V HA 0.288 4.408 4.120 0.000 0.000 0.309 136 V C -1.011 175.101 176.094 0.031 0.000 1.077 136 V CA -1.022 61.287 62.300 0.014 0.000 0.910 136 V CB 2.153 34.017 31.823 0.069 0.000 1.008 136 V HN 0.908 nan 8.190 nan 0.000 0.424 137 D N 4.507 124.929 120.400 0.036 0.000 2.256 137 D HA 0.544 5.184 4.640 0.000 0.000 0.250 137 D C -0.118 176.214 176.300 0.053 0.000 1.093 137 D CA 0.149 54.173 54.000 0.040 0.000 0.882 137 D CB 2.084 42.905 40.800 0.035 0.000 1.185 137 D HN 0.630 nan 8.370 nan 0.000 0.437 138 I N -1.824 118.780 120.570 0.056 0.000 2.646 138 I HA 0.385 4.555 4.170 0.000 0.000 0.299 138 I C -0.892 175.260 176.117 0.060 0.000 1.036 138 I CA -1.126 60.211 61.300 0.062 0.000 1.074 138 I CB 1.878 39.920 38.000 0.071 0.000 1.258 138 I HN -0.097 nan 8.210 nan 0.000 0.430 139 L N 6.007 127.261 121.223 0.051 0.000 2.313 139 L HA 0.503 4.843 4.340 0.000 0.000 0.282 139 L C 0.030 176.925 176.870 0.042 0.000 1.092 139 L CA -0.104 54.761 54.840 0.041 0.000 0.831 139 L CB 0.689 42.763 42.059 0.025 0.000 1.159 139 L HN 0.686 nan 8.230 nan 0.000 0.442 140 I N 2.527 123.129 120.570 0.054 0.000 2.892 140 I HA 0.661 4.831 4.170 0.000 0.000 0.306 140 I C -2.607 173.507 176.117 -0.004 0.000 1.078 140 I CA -2.433 58.900 61.300 0.055 0.000 1.032 140 I CB 2.552 40.677 38.000 0.209 0.000 1.229 140 I HN 0.302 nan 8.210 nan 0.000 0.435 141 P HA 0.022 nan 4.420 nan 0.000 0.271 141 P C -1.056 176.252 177.300 0.013 0.000 1.218 141 P CA 0.128 63.149 63.100 -0.132 0.000 0.780 141 P CB 0.683 32.181 31.700 -0.337 0.000 0.901 142 D N 1.713 122.145 120.400 0.054 0.000 2.422 142 D HA -0.007 4.633 4.640 0.000 0.000 0.227 142 D C 0.854 177.257 176.300 0.172 0.000 1.190 142 D CA -0.406 53.666 54.000 0.119 0.000 0.905 142 D CB -0.242 40.607 40.800 0.082 0.000 1.034 142 D HN 0.277 nan 8.370 nan 0.000 0.507 143 Y N 3.890 124.265 120.300 0.124 0.000 2.224 143 Y HA -0.274 4.276 4.550 0.000 0.000 0.289 143 Y C 2.353 178.373 175.900 0.200 0.000 1.146 143 Y CA 2.856 61.059 58.100 0.170 0.000 1.182 143 Y CB -0.335 38.257 38.460 0.220 0.000 0.983 143 Y HN 0.508 nan 8.280 nan 0.000 0.524 144 Q N 0.398 120.268 119.800 0.116 0.000 2.030 144 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 144 Q C 2.424 178.398 176.000 -0.043 0.000 0.986 144 Q CA 3.073 58.880 55.803 0.007 0.000 0.843 144 Q CB -1.532 27.248 28.738 0.071 0.000 0.904 144 Q HN 0.649 nan 8.270 nan 0.000 0.420 145 R N -0.564 119.944 120.500 0.012 0.000 2.096 145 R HA -0.100 4.240 4.340 0.000 0.000 0.235 145 R C 2.161 178.449 176.300 -0.020 0.000 1.127 145 R CA 1.890 57.990 56.100 -0.000 0.000 0.968 145 R CB -1.601 28.715 30.300 0.027 0.000 0.861 145 R HN 0.903 nan 8.270 nan 0.000 0.440 146 Y N 0.355 120.575 120.300 -0.133 0.000 2.145 146 Y HA -0.107 4.443 4.550 0.000 0.000 0.286 146 Y C 2.128 177.897 175.900 -0.219 0.000 1.145 146 Y CA 1.869 59.877 58.100 -0.154 0.000 1.148 146 Y CB -0.296 38.082 38.460 -0.137 0.000 0.981 146 Y HN 0.201 nan 8.280 nan 0.000 0.507 147 L N 0.658 121.695 121.223 -0.310 0.000 2.072 147 L HA 0.010 4.350 4.340 0.000 0.000 0.205 147 L C 2.500 179.211 176.870 -0.264 0.000 1.079 147 L CA 1.963 56.571 54.840 -0.387 0.000 0.752 147 L CB -1.346 40.425 42.059 -0.481 0.000 0.906 147 L HN 0.297 nan 8.230 nan 0.000 0.436 148 A N -0.853 121.855 122.820 -0.188 0.000 1.940 148 A HA -0.228 4.092 4.320 0.000 0.000 0.219 148 A C 1.887 179.388 177.584 -0.139 0.000 1.176 148 A CA 1.958 53.920 52.037 -0.125 0.000 0.631 148 A CB -0.778 18.173 19.000 -0.081 0.000 0.814 148 A HN 0.521 nan 8.150 nan 0.000 0.446 149 D N -1.054 119.239 120.400 -0.178 0.000 2.371 149 D HA -0.028 4.612 4.640 0.000 0.000 0.221 149 D C 1.904 178.073 176.300 -0.218 0.000 0.986 149 D CA 0.408 54.302 54.000 -0.176 0.000 0.899 149 D CB -0.084 40.612 40.800 -0.174 0.000 0.902 149 D HN 0.316 nan 8.370 nan 0.000 0.530 150 R N -0.234 120.103 120.500 -0.273 0.000 2.175 150 R HA 0.205 4.545 4.340 0.000 0.000 0.202 150 R C 1.563 177.774 176.300 -0.148 0.000 1.018 150 R CA 0.189 56.138 56.100 -0.252 0.000 1.029 150 R CB 0.201 30.299 30.300 -0.335 0.000 0.959 150 R HN 0.231 nan 8.270 nan 0.000 0.480 151 L N 1.374 122.522 121.223 -0.125 0.000 2.741 151 L HA 0.205 4.545 4.340 0.000 0.000 0.237 151 L C 1.156 177.987 176.870 -0.066 0.000 1.178 151 L CA -0.268 54.524 54.840 -0.080 0.000 0.973 151 L CB -0.351 41.669 42.059 -0.065 0.000 1.255 151 L HN -0.025 nan 8.230 nan 0.000 0.498 152 K N 0.000 120.356 120.400 -0.074 0.000 2.780 152 K HA 0.000 4.320 4.320 0.000 0.000 0.191 152 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 152 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543