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 3cxc_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPGAMYRNSS KPAYTRREYI SGIPGKKIAQ FDMGNNGAGP TYPAQVELVV DATA SEQUENCE EKPVQIRHNA LEAARVAANR YVQNSGAAAN YKFRIRKFPF HVIRENKXXX DATA SEQUENCE XXXXXXXXDG MRAPFGKPVG TAARVHGANH IFIAWVNPDP NVEEAWRRAK DATA SEQUENCE MKVTPTINID SSPAGNA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.654 176.600 0.090 0.000 0.988 1 K CA 0.000 56.339 56.287 0.087 0.000 0.838 1 K CB 0.000 32.590 32.500 0.149 0.000 1.064 2 P HA 0.111 nan 4.420 nan 0.000 0.271 2 P C 0.837 178.185 177.300 0.081 0.000 1.218 2 P CA -0.260 62.868 63.100 0.048 0.000 0.780 2 P CB 0.546 32.253 31.700 0.011 0.000 0.901 3 G N 1.273 110.114 108.800 0.068 0.000 2.498 3 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 3 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 3 G C 1.402 176.335 174.900 0.055 0.000 1.119 3 G CA 0.650 45.804 45.100 0.090 0.000 0.766 3 G HN 0.602 nan 8.290 nan 0.000 0.552 4 A N 1.035 123.859 122.820 0.007 0.000 1.917 4 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 4 A C 2.401 179.925 177.584 -0.100 0.000 1.182 4 A CA 1.852 53.867 52.037 -0.036 0.000 0.633 4 A CB -0.372 18.603 19.000 -0.042 0.000 0.819 4 A HN 0.415 nan 8.150 nan 0.000 0.448 5 M N -2.507 116.983 119.600 -0.184 0.000 2.279 5 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 5 M C 0.484 176.370 176.300 -0.691 0.000 1.062 5 M CA 1.344 56.337 55.300 -0.512 0.000 1.099 5 M CB -0.101 32.026 32.600 -0.788 0.000 1.394 5 M HN 0.603 nan 8.290 nan 0.000 0.426 6 Y N -1.401 118.904 120.300 0.009 0.000 2.779 6 Y HA 0.241 4.791 4.550 -0.000 0.000 0.251 6 Y C 1.455 177.363 175.900 0.014 0.000 1.145 6 Y CA -0.623 57.490 58.100 0.022 0.000 1.201 6 Y CB -0.099 38.388 38.460 0.044 0.000 1.281 6 Y HN 0.141 nan 8.280 nan 0.000 0.563 7 R N -0.357 120.202 120.500 0.100 0.000 2.310 7 R HA 0.188 4.528 4.340 -0.000 0.000 0.202 7 R C -0.783 175.524 176.300 0.012 0.000 0.933 7 R CA 0.255 56.387 56.100 0.054 0.000 1.054 7 R CB -0.331 29.986 30.300 0.028 0.000 0.985 7 R HN 0.204 nan 8.270 nan 0.000 0.489 8 N N 0.115 118.820 118.700 0.007 0.000 2.405 8 N HA 0.149 4.889 4.740 -0.000 0.000 0.299 8 N C -1.004 174.488 175.510 -0.029 0.000 1.075 8 N CA -0.575 52.462 53.050 -0.021 0.000 0.884 8 N CB 2.041 40.513 38.487 -0.024 0.000 1.194 8 N HN -0.056 nan 8.380 nan 0.000 0.491 9 S N 0.350 116.013 115.700 -0.061 0.000 2.994 9 S HA 0.005 4.475 4.470 -0.000 0.000 0.247 9 S C 1.149 175.723 174.600 -0.043 0.000 1.323 9 S CA -0.417 57.733 58.200 -0.084 0.000 1.246 9 S CB -0.551 62.578 63.200 -0.118 0.000 0.994 9 S HN 0.680 nan 8.310 nan 0.000 0.484 10 S N 0.564 116.253 115.700 -0.019 0.000 2.458 10 S HA 0.189 4.659 4.470 -0.000 0.000 0.223 10 S C 0.749 175.361 174.600 0.020 0.000 1.019 10 S CA -0.022 58.177 58.200 -0.002 0.000 0.937 10 S CB 0.138 63.334 63.200 -0.006 0.000 0.788 10 S HN 0.357 nan 8.310 nan 0.000 0.511 11 K N 1.975 122.400 120.400 0.042 0.000 2.117 11 K HA 0.416 4.736 4.320 -0.000 0.000 0.240 11 K C -2.655 174.018 176.600 0.121 0.000 1.031 11 K CA -1.872 54.465 56.287 0.083 0.000 0.909 11 K CB -0.186 32.389 32.500 0.125 0.000 1.097 11 K HN 0.132 nan 8.250 nan 0.000 0.492 12 P HA 0.070 nan 4.420 nan 0.000 0.274 12 P C -1.340 176.168 177.300 0.347 0.000 1.237 12 P CA -0.355 62.851 63.100 0.177 0.000 0.793 12 P CB 0.623 32.406 31.700 0.140 0.000 0.977 13 A N 2.046 125.063 122.820 0.329 0.000 2.491 13 A HA 0.142 4.462 4.320 -0.000 0.000 0.261 13 A C -0.937 176.896 177.584 0.416 0.000 1.101 13 A CA 0.320 52.650 52.037 0.488 0.000 0.772 13 A CB -0.946 18.217 19.000 0.272 0.000 1.043 13 A HN 0.524 nan 8.150 nan 0.000 0.501 14 Y N 3.511 123.862 120.300 0.085 0.000 2.686 14 Y HA 0.417 4.967 4.550 -0.000 0.000 0.331 14 Y C 1.004 176.835 175.900 -0.115 0.000 0.996 14 Y CA -0.192 57.854 58.100 -0.091 0.000 1.293 14 Y CB 1.182 39.508 38.460 -0.222 0.000 1.092 14 Y HN 0.723 nan 8.280 nan 0.000 0.524 15 T N -0.172 114.329 114.554 -0.089 0.000 3.186 15 T HA 0.265 4.615 4.350 -0.000 0.000 0.292 15 T C 0.168 174.796 174.700 -0.119 0.000 0.915 15 T CA -0.423 61.617 62.100 -0.100 0.000 0.902 15 T CB 0.031 68.921 68.868 0.036 0.000 1.192 15 T HN 0.255 nan 8.240 nan 0.000 0.563 16 R N 2.777 123.218 120.500 -0.099 0.000 2.441 16 R HA 0.326 4.666 4.340 -0.000 0.000 0.300 16 R C 1.122 177.344 176.300 -0.131 0.000 1.284 16 R CA -0.228 55.842 56.100 -0.051 0.000 1.069 16 R CB -0.206 30.207 30.300 0.188 0.000 1.087 16 R HN 0.477 nan 8.270 nan 0.000 0.519 17 R N 1.628 122.034 120.500 -0.157 0.000 2.200 17 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 17 R C 1.355 177.539 176.300 -0.195 0.000 1.127 17 R CA 1.159 57.167 56.100 -0.153 0.000 0.989 17 R CB 0.160 30.391 30.300 -0.114 0.000 0.869 17 R HN 0.587 nan 8.270 nan 0.000 0.459 18 E N 0.254 120.258 120.200 -0.326 0.000 2.333 18 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 18 E C 0.618 176.889 176.600 -0.549 0.000 1.007 18 E CA 1.284 57.386 56.400 -0.496 0.000 0.845 18 E CB -0.165 29.096 29.700 -0.731 0.000 0.766 18 E HN 0.581 nan 8.360 nan 0.000 0.507 19 Y N 0.173 120.435 120.300 -0.064 0.000 2.527 19 Y HA 0.407 4.957 4.550 -0.000 0.000 0.247 19 Y C 0.866 176.737 175.900 -0.048 0.000 1.138 19 Y CA -0.575 57.498 58.100 -0.045 0.000 1.228 19 Y CB 0.920 39.362 38.460 -0.030 0.000 1.252 19 Y HN -0.141 nan 8.280 nan 0.000 0.531 20 I N 0.669 121.242 120.570 0.004 0.000 2.569 20 I HA 0.456 4.626 4.170 -0.000 0.000 0.296 20 I C -0.355 175.749 176.117 -0.022 0.000 1.028 20 I CA -0.852 60.431 61.300 -0.029 0.000 1.082 20 I CB 2.088 39.960 38.000 -0.213 0.000 1.264 20 I HN -0.077 nan 8.210 nan 0.000 0.429 21 S N 2.452 118.163 115.700 0.019 0.000 2.569 21 S HA 0.791 5.261 4.470 -0.000 0.000 0.280 21 S C 0.199 174.813 174.600 0.023 0.000 1.111 21 S CA -0.075 58.131 58.200 0.011 0.000 0.887 21 S CB 1.943 65.154 63.200 0.019 0.000 1.095 21 S HN 1.331 nan 8.310 nan 0.000 0.476 22 G N 1.086 109.893 108.800 0.010 0.000 2.149 22 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.235 22 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.235 22 G C -0.144 174.761 174.900 0.007 0.000 1.018 22 G CA -0.040 45.069 45.100 0.015 0.000 0.728 22 G HN 0.945 nan 8.290 nan 0.000 0.508 23 I N 1.483 122.047 120.570 -0.010 0.000 2.471 23 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 23 I C -1.307 174.790 176.117 -0.034 0.000 1.079 23 I CA -1.705 59.577 61.300 -0.029 0.000 1.398 23 I CB 0.583 38.554 38.000 -0.048 0.000 1.403 23 I HN -0.063 nan 8.210 nan 0.000 0.530 24 P HA 0.119 nan 4.420 nan 0.000 0.268 24 P C 0.247 177.505 177.300 -0.070 0.000 1.205 24 P CA -0.227 62.851 63.100 -0.037 0.000 0.771 24 P CB 0.574 32.259 31.700 -0.025 0.000 0.858 25 G N 1.631 110.418 108.800 -0.023 0.000 2.594 25 G HA2 0.173 4.133 3.960 -0.000 0.000 0.243 25 G HA3 0.173 4.133 3.960 -0.000 0.000 0.243 25 G C -0.392 174.493 174.900 -0.025 0.000 1.229 25 G CA -0.499 44.592 45.100 -0.015 0.000 0.843 25 G HN 0.530 nan 8.290 nan 0.000 0.578 26 K N 0.044 120.444 120.400 0.000 0.000 2.295 26 K HA 0.180 4.500 4.320 -0.000 0.000 0.270 26 K C 0.850 177.599 176.600 0.249 0.000 1.011 26 K CA -0.263 56.080 56.287 0.093 0.000 0.953 26 K CB 0.535 33.094 32.500 0.098 0.000 0.956 26 K HN 0.402 nan 8.250 nan 0.000 0.477 27 K N 2.943 123.608 120.400 0.443 0.000 2.404 27 K HA 0.167 4.487 4.320 -0.000 0.000 0.194 27 K C -0.039 176.603 176.600 0.070 0.000 1.023 27 K CA 0.043 56.424 56.287 0.157 0.000 1.094 27 K CB 0.092 32.581 32.500 -0.018 0.000 0.841 27 K HN 0.541 nan 8.250 nan 0.000 0.523 28 I N 1.770 122.388 120.570 0.080 0.000 2.494 28 I HA -0.054 4.116 4.170 -0.000 0.000 0.289 28 I C 1.449 177.567 176.117 0.001 0.000 1.106 28 I CA -0.358 60.917 61.300 -0.041 0.000 1.369 28 I CB 1.107 39.012 38.000 -0.159 0.000 1.410 28 I HN 0.140 nan 8.210 nan 0.000 0.523 29 A N 6.472 129.280 122.820 -0.020 0.000 1.858 29 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 29 A C 0.821 178.441 177.584 0.061 0.000 1.190 29 A CA 1.375 53.430 52.037 0.031 0.000 0.617 29 A CB -0.053 18.963 19.000 0.027 0.000 0.827 29 A HN 0.809 nan 8.150 nan 0.000 0.443 30 Q N -4.526 115.270 119.800 -0.007 0.000 2.565 30 Q HA 0.633 4.973 4.340 -0.000 0.000 0.294 30 Q C -0.687 175.238 176.000 -0.124 0.000 1.005 30 Q CA -0.673 55.181 55.803 0.084 0.000 0.771 30 Q CB 1.167 29.974 28.738 0.115 0.000 1.486 30 Q HN 0.175 nan 8.270 nan 0.000 0.422 31 F N -0.619 119.354 119.950 0.038 0.000 2.637 31 F HA 0.226 4.753 4.527 -0.000 0.000 0.284 31 F C -0.009 175.836 175.800 0.076 0.000 1.105 31 F CA 0.125 58.116 58.000 -0.015 0.000 1.356 31 F CB 0.987 39.955 39.000 -0.053 0.000 1.096 31 F HN 0.376 nan 8.300 nan 0.000 0.616 32 D N 1.294 121.862 120.400 0.280 0.000 2.256 32 D HA 0.507 5.147 4.640 -0.000 0.000 0.240 32 D C -0.244 176.189 176.300 0.222 0.000 1.062 32 D CA 0.202 54.349 54.000 0.247 0.000 0.832 32 D CB 2.152 43.083 40.800 0.218 0.000 1.135 32 D HN 0.048 nan 8.370 nan 0.000 0.484 33 M N 0.070 119.833 119.600 0.273 0.000 2.719 33 M HA 0.545 5.024 4.480 -0.000 0.000 0.291 33 M C 0.699 177.095 176.300 0.161 0.000 1.264 33 M CA -0.454 55.005 55.300 0.265 0.000 0.811 33 M CB 2.450 35.309 32.600 0.431 0.000 1.756 33 M HN 0.573 nan 8.290 nan 0.000 0.464 34 G N 0.901 109.686 108.800 -0.025 0.000 2.539 34 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.256 34 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.256 34 G C -0.578 174.167 174.900 -0.258 0.000 1.233 34 G CA -0.517 44.266 45.100 -0.529 0.000 0.936 34 G HN 0.748 nan 8.290 nan 0.000 0.571 35 N N 2.759 121.307 118.700 -0.254 0.000 2.739 35 N HA 0.118 4.858 4.740 -0.000 0.000 0.266 35 N C 1.342 176.852 175.510 0.000 0.000 1.168 35 N CA 0.628 53.632 53.050 -0.076 0.000 1.055 35 N CB 0.170 38.651 38.487 -0.011 0.000 1.393 35 N HN 0.630 nan 8.380 nan 0.000 0.514 36 N N 0.213 118.922 118.700 0.015 0.000 2.494 36 N HA -0.071 4.669 4.740 -0.000 0.000 0.182 36 N C 1.674 177.204 175.510 0.034 0.000 1.076 36 N CA 0.468 53.546 53.050 0.047 0.000 0.908 36 N CB -0.122 38.406 38.487 0.069 0.000 0.967 36 N HN 0.305 nan 8.380 nan 0.000 0.449 37 G N -0.097 108.717 108.800 0.023 0.000 2.402 37 G HA2 0.035 3.995 3.960 -0.000 0.000 0.216 37 G HA3 0.035 3.995 3.960 -0.000 0.000 0.216 37 G C 0.596 175.505 174.900 0.014 0.000 1.162 37 G CA 0.601 45.710 45.100 0.016 0.000 0.777 37 G HN 0.624 nan 8.290 nan 0.000 0.539 38 A N -0.151 122.684 122.820 0.025 0.000 2.332 38 A HA 0.647 4.967 4.320 -0.000 0.000 0.258 38 A C 0.707 178.307 177.584 0.027 0.000 1.087 38 A CA 0.294 52.348 52.037 0.028 0.000 0.802 38 A CB 0.512 19.546 19.000 0.057 0.000 1.042 38 A HN 0.663 nan 8.150 nan 0.000 0.489 39 G N -0.352 108.446 108.800 -0.003 0.000 2.461 39 G HA2 0.550 4.510 3.960 -0.000 0.000 0.329 39 G HA3 0.550 4.510 3.960 -0.000 0.000 0.329 39 G C -2.796 172.063 174.900 -0.068 0.000 1.170 39 G CA -1.677 43.390 45.100 -0.055 0.000 0.935 39 G HN 0.450 nan 8.290 nan 0.000 0.492 40 P HA 0.078 nan 4.420 nan 0.000 0.238 40 P C 0.443 177.680 177.300 -0.105 0.000 1.434 40 P CA 0.588 63.440 63.100 -0.414 0.000 1.292 40 P CB -0.207 30.960 31.700 -0.888 0.000 1.804 41 T N -1.532 113.055 114.554 0.055 0.000 3.313 41 T HA 0.275 4.625 4.350 -0.000 0.000 0.263 41 T C -0.074 174.589 174.700 -0.061 0.000 0.983 41 T CA -0.513 61.571 62.100 -0.026 0.000 0.963 41 T CB -0.633 68.174 68.868 -0.101 0.000 1.141 41 T HN -0.031 nan 8.240 nan 0.000 0.526 42 Y N 1.180 121.503 120.300 0.038 0.000 2.419 42 Y HA 0.481 5.031 4.550 -0.000 0.000 0.328 42 Y C -1.346 174.638 175.900 0.140 0.000 1.162 42 Y CA -2.253 55.920 58.100 0.122 0.000 1.174 42 Y CB 1.077 39.679 38.460 0.237 0.000 1.228 42 Y HN 0.016 nan 8.280 nan 0.000 0.473 43 P HA -0.006 nan 4.420 nan 0.000 0.213 43 P C -0.553 176.872 177.300 0.208 0.000 1.170 43 P CA 1.063 64.269 63.100 0.178 0.000 0.889 43 P CB 0.158 31.933 31.700 0.125 0.000 0.782 44 A N -0.149 122.804 122.820 0.222 0.000 2.304 44 A HA 0.468 4.788 4.320 -0.000 0.000 0.301 44 A C -0.316 177.384 177.584 0.193 0.000 1.132 44 A CA -0.193 51.945 52.037 0.169 0.000 0.819 44 A CB 0.311 19.371 19.000 0.101 0.000 1.094 44 A HN 0.127 nan 8.150 nan 0.000 0.492 45 Q N 2.168 122.027 119.800 0.097 0.000 2.483 45 Q HA 0.507 4.847 4.340 -0.000 0.000 0.245 45 Q C -1.894 174.049 176.000 -0.095 0.000 0.902 45 Q CA -0.329 55.432 55.803 -0.069 0.000 0.767 45 Q CB 1.488 30.262 28.738 0.060 0.000 1.341 45 Q HN 0.577 nan 8.270 nan 0.000 0.453 46 V N 2.531 122.397 119.914 -0.079 0.000 2.713 46 V HA 0.572 4.692 4.120 -0.000 0.000 0.307 46 V C -0.228 176.071 176.094 0.343 0.000 1.052 46 V CA -0.503 61.884 62.300 0.145 0.000 0.967 46 V CB 1.790 33.718 31.823 0.175 0.000 1.019 46 V HN 0.759 nan 8.190 nan 0.000 0.459 47 E N 1.844 122.168 120.200 0.206 0.000 2.367 47 E HA 0.562 4.912 4.350 -0.000 0.000 0.273 47 E C -1.642 174.614 176.600 -0.573 0.000 0.903 47 E CA -1.005 55.236 56.400 -0.266 0.000 0.764 47 E CB 2.783 32.275 29.700 -0.347 0.000 1.252 47 E HN 0.412 nan 8.360 nan 0.000 0.446 48 L N 2.266 122.948 121.223 -0.901 0.000 2.262 48 L HA 0.312 4.652 4.340 -0.000 0.000 0.288 48 L C -1.370 175.336 176.870 -0.273 0.000 1.035 48 L CA -0.607 53.816 54.840 -0.694 0.000 0.820 48 L CB 1.278 42.775 42.059 -0.936 0.000 1.204 48 L HN 0.369 nan 8.230 nan 0.000 0.424 49 V N 6.134 125.961 119.914 -0.144 0.000 2.350 49 V HA 0.326 4.446 4.120 -0.000 0.000 0.276 49 V C 0.242 176.309 176.094 -0.045 0.000 1.028 49 V CA -0.825 61.448 62.300 -0.046 0.000 0.860 49 V CB 1.511 33.336 31.823 0.004 0.000 0.990 49 V HN 0.458 nan 8.190 nan 0.000 0.453 50 V N 5.065 124.954 119.914 -0.042 0.000 2.655 50 V HA 0.073 4.193 4.120 -0.000 0.000 0.300 50 V C 1.269 177.349 176.094 -0.023 0.000 1.044 50 V CA 0.319 62.597 62.300 -0.038 0.000 1.095 50 V CB 1.009 32.805 31.823 -0.045 0.000 0.952 50 V HN 0.972 nan 8.190 nan 0.000 0.485 51 E N 3.578 123.765 120.200 -0.022 0.000 2.474 51 E HA 0.170 4.520 4.350 -0.000 0.000 0.195 51 E C -0.202 176.387 176.600 -0.019 0.000 1.039 51 E CA 0.165 56.556 56.400 -0.014 0.000 0.881 51 E CB 0.424 30.117 29.700 -0.011 0.000 0.970 51 E HN 0.584 nan 8.360 nan 0.000 0.486 52 K N 0.883 121.264 120.400 -0.032 0.000 2.542 52 K HA 0.339 4.659 4.320 -0.000 0.000 0.259 52 K C -2.984 173.565 176.600 -0.085 0.000 0.932 52 K CA -2.116 54.143 56.287 -0.047 0.000 0.820 52 K CB 2.357 34.832 32.500 -0.042 0.000 1.345 52 K HN -0.235 nan 8.250 nan 0.000 0.432 53 P HA 0.079 nan 4.420 nan 0.000 0.271 53 P C -0.930 176.264 177.300 -0.177 0.000 1.220 53 P CA -0.398 62.547 63.100 -0.258 0.000 0.768 53 P CB 0.756 32.176 31.700 -0.467 0.000 0.848 54 V N 0.709 120.533 119.914 -0.150 0.000 3.203 54 V HA 0.508 4.628 4.120 -0.000 0.000 0.305 54 V C -1.325 174.724 176.094 -0.074 0.000 1.361 54 V CA -1.021 61.224 62.300 -0.092 0.000 1.066 54 V CB 1.883 33.673 31.823 -0.055 0.000 1.085 54 V HN 0.266 nan 8.190 nan 0.000 0.456 55 Q N 0.761 120.541 119.800 -0.033 0.000 2.316 55 Q HA 0.709 5.049 4.340 -0.000 0.000 0.264 55 Q C -1.396 174.616 176.000 0.019 0.000 0.987 55 Q CA -0.507 55.294 55.803 -0.004 0.000 0.852 55 Q CB 2.796 31.550 28.738 0.028 0.000 1.287 55 Q HN 0.701 nan 8.270 nan 0.000 0.448 56 I N 3.235 123.814 120.570 0.014 0.000 2.382 56 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 56 I C 0.082 176.217 176.117 0.031 0.000 1.007 56 I CA -0.702 60.605 61.300 0.013 0.000 1.142 56 I CB 1.024 39.013 38.000 -0.019 0.000 1.289 56 I HN 0.351 nan 8.210 nan 0.000 0.453 57 R N 4.729 125.256 120.500 0.045 0.000 2.623 57 R HA 0.037 4.377 4.340 -0.000 0.000 0.271 57 R C 1.371 177.714 176.300 0.072 0.000 1.043 57 R CA -0.346 55.798 56.100 0.074 0.000 1.083 57 R CB 0.399 30.723 30.300 0.040 0.000 0.974 57 R HN 0.669 nan 8.270 nan 0.000 0.436 58 H N 2.842 121.885 119.070 -0.046 0.000 2.541 58 H HA -0.125 4.431 4.556 -0.000 0.000 0.289 58 H C 0.408 175.712 175.328 -0.041 0.000 1.054 58 H CA 1.545 57.563 56.048 -0.049 0.000 1.250 58 H CB -0.285 29.455 29.762 -0.037 0.000 1.369 58 H HN 0.596 nan 8.280 nan 0.000 0.578 59 N N 1.054 119.508 118.700 -0.410 0.000 2.062 59 N HA -0.047 4.693 4.740 -0.000 0.000 0.191 59 N C 2.229 177.650 175.510 -0.147 0.000 1.042 59 N CA 1.061 53.902 53.050 -0.349 0.000 0.845 59 N CB -0.139 38.204 38.487 -0.240 0.000 1.024 59 N HN 0.407 nan 8.380 nan 0.000 0.424 60 A N 1.528 124.300 122.820 -0.081 0.000 1.969 60 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 60 A C 2.105 179.681 177.584 -0.014 0.000 1.169 60 A CA 0.896 52.914 52.037 -0.031 0.000 0.635 60 A CB -0.370 18.624 19.000 -0.009 0.000 0.810 60 A HN 0.105 nan 8.150 nan 0.000 0.445 61 L N -0.242 120.959 121.223 -0.035 0.000 2.017 61 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 61 L C 2.495 179.350 176.870 -0.025 0.000 1.073 61 L CA 2.381 57.192 54.840 -0.048 0.000 0.745 61 L CB -1.458 40.533 42.059 -0.114 0.000 0.894 61 L HN 0.553 nan 8.230 nan 0.000 0.432 62 E N 0.019 120.184 120.200 -0.058 0.000 2.047 62 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 62 E C 2.185 178.783 176.600 -0.004 0.000 0.987 62 E CA 1.519 57.892 56.400 -0.044 0.000 0.799 62 E CB -0.135 29.526 29.700 -0.065 0.000 0.752 62 E HN 0.325 nan 8.360 nan 0.000 0.449 63 A N 0.867 123.678 122.820 -0.015 0.000 1.908 63 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 63 A C 2.447 180.048 177.584 0.028 0.000 1.181 63 A CA 2.309 54.345 52.037 -0.001 0.000 0.627 63 A CB -1.112 17.879 19.000 -0.014 0.000 0.818 63 A HN 0.397 nan 8.150 nan 0.000 0.445 64 A N -0.550 122.303 122.820 0.056 0.000 1.858 64 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 64 A C 2.304 179.944 177.584 0.093 0.000 1.190 64 A CA 1.663 53.752 52.037 0.086 0.000 0.617 64 A CB -0.590 18.510 19.000 0.167 0.000 0.827 64 A HN 0.483 nan 8.150 nan 0.000 0.443 65 R N -0.193 120.439 120.500 0.221 0.000 2.083 65 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 65 R C 2.080 178.472 176.300 0.152 0.000 1.137 65 R CA 2.082 58.338 56.100 0.259 0.000 0.951 65 R CB -0.658 29.809 30.300 0.279 0.000 0.851 65 R HN 0.344 nan 8.270 nan 0.000 0.434 66 V N 1.164 121.133 119.914 0.092 0.000 2.233 66 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 66 V C 2.586 178.710 176.094 0.049 0.000 1.050 66 V CA 2.076 64.415 62.300 0.065 0.000 1.010 66 V CB -1.052 30.792 31.823 0.036 0.000 0.637 66 V HN 0.549 nan 8.190 nan 0.000 0.444 67 A N -0.268 122.571 122.820 0.032 0.000 1.997 67 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 67 A C 2.324 179.916 177.584 0.014 0.000 1.172 67 A CA 2.682 54.728 52.037 0.016 0.000 0.645 67 A CB -0.720 18.278 19.000 -0.003 0.000 0.813 67 A HN 0.653 nan 8.150 nan 0.000 0.454 68 A N -0.612 122.214 122.820 0.010 0.000 1.861 68 A HA -0.095 4.225 4.320 -0.000 0.000 0.212 68 A C 2.082 179.580 177.584 -0.143 0.000 1.199 68 A CA 1.367 53.381 52.037 -0.038 0.000 0.613 68 A CB -0.636 18.384 19.000 0.034 0.000 0.846 68 A HN 0.650 nan 8.150 nan 0.000 0.446 69 N N -0.515 118.137 118.700 -0.078 0.000 2.080 69 N HA -0.179 4.561 4.740 -0.000 0.000 0.189 69 N C 2.074 177.530 175.510 -0.090 0.000 1.036 69 N CA 1.086 54.055 53.050 -0.134 0.000 0.846 69 N CB -0.227 38.331 38.487 0.119 0.000 1.015 69 N HN 0.410 nan 8.380 nan 0.000 0.423 70 R N -0.224 120.271 120.500 -0.009 0.000 2.170 70 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 70 R C 1.777 178.056 176.300 -0.034 0.000 1.145 70 R CA 1.378 57.474 56.100 -0.006 0.000 0.984 70 R CB -0.317 29.995 30.300 0.021 0.000 0.869 70 R HN 0.454 nan 8.270 nan 0.000 0.455 71 Y N -0.533 119.677 120.300 -0.150 0.000 2.503 71 Y HA 0.038 4.588 4.550 -0.000 0.000 0.278 71 Y C 1.535 177.282 175.900 -0.254 0.000 1.111 71 Y CA 0.346 58.339 58.100 -0.178 0.000 1.270 71 Y CB 0.193 38.542 38.460 -0.184 0.000 1.063 71 Y HN -0.170 nan 8.280 nan 0.000 0.548 72 V N 1.460 121.090 119.914 -0.473 0.000 3.590 72 V HA -0.100 4.020 4.120 -0.000 0.000 0.272 72 V C 0.116 175.891 176.094 -0.532 0.000 1.233 72 V CA 0.933 62.820 62.300 -0.688 0.000 1.182 72 V CB -0.791 30.467 31.823 -0.942 0.000 0.901 72 V HN 0.337 nan 8.190 nan 0.000 0.485 73 Q N 0.273 119.821 119.800 -0.420 0.000 2.936 73 Q HA 0.270 4.610 4.340 -0.000 0.000 0.383 73 Q C 0.643 176.446 176.000 -0.329 0.000 1.167 73 Q CA 0.135 55.787 55.803 -0.253 0.000 1.038 73 Q CB 0.146 28.797 28.738 -0.145 0.000 1.409 73 Q HN 0.534 nan 8.270 nan 0.000 0.448 74 N N -2.030 116.421 118.700 -0.415 0.000 2.145 74 N HA 0.136 4.876 4.740 -0.000 0.000 0.219 74 N C 0.343 175.708 175.510 -0.242 0.000 1.266 74 N CA 0.211 53.031 53.050 -0.384 0.000 0.902 74 N CB 0.831 38.947 38.487 -0.618 0.000 1.078 74 N HN 0.026 nan 8.380 nan 0.000 0.513 75 S N -0.913 114.654 115.700 -0.221 0.000 2.526 75 S HA 0.488 4.958 4.470 -0.000 0.000 0.220 75 S C 0.221 174.809 174.600 -0.019 0.000 1.017 75 S CA 0.146 58.286 58.200 -0.099 0.000 0.930 75 S CB 1.005 64.155 63.200 -0.082 0.000 0.856 75 S HN 0.562 nan 8.310 nan 0.000 0.497 76 G N 1.155 109.930 108.800 -0.041 0.000 2.785 76 G HA2 0.136 4.096 3.960 -0.000 0.000 0.686 76 G HA3 0.136 4.096 3.960 -0.000 0.000 0.686 76 G C 0.597 175.523 174.900 0.043 0.000 1.155 76 G CA -0.447 44.650 45.100 -0.004 0.000 0.760 76 G HN 0.474 nan 8.290 nan 0.000 0.624 77 A N 1.079 123.912 122.820 0.022 0.000 1.954 77 A HA 0.171 4.491 4.320 -0.000 0.000 0.222 77 A C 2.407 180.010 177.584 0.032 0.000 1.199 77 A CA 3.305 55.361 52.037 0.032 0.000 0.657 77 A CB -0.331 18.677 19.000 0.015 0.000 0.823 77 A HN 2.607 nan 8.150 nan 0.000 0.463 78 A N -1.645 121.186 122.820 0.019 0.000 2.713 78 A HA 0.695 5.015 4.320 -0.000 0.000 0.296 78 A C 0.817 178.399 177.584 -0.003 0.000 1.255 78 A CA 0.546 52.579 52.037 -0.005 0.000 0.955 78 A CB -0.886 18.112 19.000 -0.005 0.000 1.149 78 A HN 1.129 nan 8.150 nan 0.000 0.538 79 A N 0.432 123.277 122.820 0.042 0.000 2.433 79 A HA 0.220 4.540 4.320 -0.000 0.000 0.250 79 A C 0.558 178.164 177.584 0.036 0.000 1.113 79 A CA -0.038 52.059 52.037 0.099 0.000 0.794 79 A CB -0.033 19.130 19.000 0.272 0.000 1.067 79 A HN 0.600 nan 8.150 nan 0.000 0.510 80 N N 0.243 119.024 118.700 0.136 0.000 2.767 80 N HA 0.461 5.201 4.740 -0.000 0.000 0.238 80 N C -1.567 174.147 175.510 0.341 0.000 1.083 80 N CA -0.150 53.004 53.050 0.173 0.000 0.964 80 N CB 0.106 38.695 38.487 0.169 0.000 1.252 80 N HN 0.600 nan 8.380 nan 0.000 0.512 81 Y N 0.348 120.753 120.300 0.175 0.000 2.687 81 Y HA 0.334 4.884 4.550 -0.000 0.000 0.338 81 Y C -2.199 173.696 175.900 -0.008 0.000 1.189 81 Y CA -1.361 56.725 58.100 -0.023 0.000 1.097 81 Y CB 0.559 38.971 38.460 -0.079 0.000 1.342 81 Y HN 0.149 nan 8.280 nan 0.000 0.461 82 K N 2.414 122.834 120.400 0.033 0.000 2.443 82 K HA 0.680 5.000 4.320 -0.000 0.000 0.252 82 K C -2.277 174.673 176.600 0.583 0.000 0.933 82 K CA -0.598 55.810 56.287 0.202 0.000 0.792 82 K CB 2.771 35.360 32.500 0.148 0.000 1.185 82 K HN 0.534 nan 8.250 nan 0.000 0.425 83 F N 2.467 122.648 119.950 0.385 0.000 2.469 83 F HA 0.499 5.026 4.527 -0.000 0.000 0.332 83 F C -0.596 175.437 175.800 0.387 0.000 1.103 83 F CA -1.097 57.133 58.000 0.383 0.000 0.979 83 F CB 1.657 40.876 39.000 0.364 0.000 1.137 83 F HN 0.512 nan 8.300 nan 0.000 0.463 84 R N 6.393 126.986 120.500 0.156 0.000 2.514 84 R HA 0.435 4.775 4.340 -0.000 0.000 0.296 84 R C -1.206 175.048 176.300 -0.076 0.000 1.012 84 R CA -0.797 55.383 56.100 0.135 0.000 0.897 84 R CB 2.480 32.998 30.300 0.363 0.000 1.184 84 R HN 0.718 nan 8.270 nan 0.000 0.440 85 I N 5.070 125.542 120.570 -0.163 0.000 2.287 85 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 85 I C 1.216 177.252 176.117 -0.134 0.000 1.069 85 I CA -0.514 60.484 61.300 -0.502 0.000 1.237 85 I CB 0.350 37.868 38.000 -0.804 0.000 1.418 85 I HN 0.671 nan 8.210 nan 0.000 0.481 86 R N 5.145 125.586 120.500 -0.099 0.000 2.280 86 R HA 0.111 4.451 4.340 -0.000 0.000 0.207 86 R C -0.125 176.242 176.300 0.112 0.000 1.043 86 R CA 0.108 56.259 56.100 0.085 0.000 1.006 86 R CB -0.326 30.033 30.300 0.099 0.000 0.885 86 R HN 0.387 nan 8.270 nan 0.000 0.467 87 K N 1.324 121.693 120.400 -0.052 0.000 2.110 87 K HA 0.341 4.661 4.320 -0.000 0.000 0.263 87 K C -0.827 175.709 176.600 -0.106 0.000 0.975 87 K CA -0.602 55.684 56.287 -0.003 0.000 0.895 87 K CB 0.896 33.344 32.500 -0.087 0.000 1.060 87 K HN -0.127 nan 8.250 nan 0.000 0.448 88 F N 2.382 122.217 119.950 -0.193 0.000 2.532 88 F HA 0.296 4.823 4.527 -0.000 0.000 0.321 88 F C -1.746 173.658 175.800 -0.660 0.000 1.089 88 F CA -2.344 55.388 58.000 -0.448 0.000 0.926 88 F CB 1.870 40.356 39.000 -0.858 0.000 1.168 88 F HN 0.296 nan 8.300 nan 0.000 0.459 89 P HA 0.109 nan 4.420 nan 0.000 0.256 89 P C 0.148 177.330 177.300 -0.197 0.000 1.688 89 P CA 0.419 63.410 63.100 -0.182 0.000 1.162 89 P CB -0.366 31.294 31.700 -0.067 0.000 1.870 90 F N -0.138 119.884 119.950 0.121 0.000 2.387 90 F HA 0.039 4.566 4.527 -0.000 0.000 0.294 90 F C 1.635 177.488 175.800 0.089 0.000 1.093 90 F CA -0.100 57.950 58.000 0.083 0.000 1.420 90 F CB -0.434 38.614 39.000 0.080 0.000 1.086 90 F HN 0.268 nan 8.300 nan 0.000 0.531 91 H N 1.366 120.560 119.070 0.207 0.000 3.082 91 H HA 0.193 4.749 4.556 -0.000 0.000 0.275 91 H C -0.387 175.010 175.328 0.115 0.000 1.032 91 H CA -0.407 55.737 56.048 0.161 0.000 1.477 91 H CB 0.224 30.075 29.762 0.148 0.000 1.520 91 H HN -0.236 nan 8.280 nan 0.000 0.521 92 V N 7.610 127.443 119.914 -0.134 0.000 2.555 92 V HA 0.071 4.191 4.120 -0.000 0.000 0.286 92 V C 0.658 176.766 176.094 0.024 0.000 1.044 92 V CA -0.150 62.116 62.300 -0.057 0.000 1.026 92 V CB 0.268 32.020 31.823 -0.118 0.000 0.981 92 V HN 0.670 nan 8.190 nan 0.000 0.480 93 I N 3.431 124.009 120.570 0.013 0.000 2.474 93 I HA 0.765 4.935 4.170 -0.000 0.000 0.294 93 I C -0.144 175.974 176.117 0.002 0.000 1.005 93 I CA -0.985 60.326 61.300 0.018 0.000 1.113 93 I CB 1.867 39.812 38.000 -0.090 0.000 1.289 93 I HN 0.590 nan 8.210 nan 0.000 0.436 94 R N 3.510 124.039 120.500 0.048 0.000 2.810 94 R HA 0.771 5.111 4.340 -0.000 0.000 0.245 94 R C -0.934 175.441 176.300 0.125 0.000 1.168 94 R CA -0.948 55.161 56.100 0.015 0.000 1.096 94 R CB 1.408 31.604 30.300 -0.175 0.000 1.259 94 R HN 0.779 nan 8.270 nan 0.000 0.518 95 E N 0.521 120.753 120.200 0.053 0.000 2.335 95 E HA 0.113 4.463 4.350 -0.000 0.000 0.280 95 E C -1.563 175.039 176.600 0.004 0.000 0.918 95 E CA -0.745 55.699 56.400 0.072 0.000 0.765 95 E CB 1.700 31.485 29.700 0.141 0.000 1.218 95 E HN 0.550 nan 8.360 nan 0.000 0.425 96 N N 3.994 122.684 118.700 -0.016 0.000 3.034 96 N HA 0.103 4.843 4.740 -0.000 0.000 0.265 96 N C -0.924 174.589 175.510 0.005 0.000 1.166 96 N CA -0.222 52.819 53.050 -0.014 0.000 1.081 96 N CB 0.216 38.687 38.487 -0.028 0.000 1.378 96 N HN 0.417 nan 8.380 nan 0.000 0.520 110 G N 1.843 110.649 108.800 0.011 0.000 2.861 110 G HA2 0.138 4.098 3.960 -0.000 0.000 0.160 110 G HA3 0.138 4.098 3.960 -0.000 0.000 0.160 110 G C 0.590 175.494 174.900 0.007 0.000 1.570 110 G CA -0.019 45.085 45.100 0.007 0.000 0.925 110 G HN 0.390 nan 8.290 nan 0.000 0.754 111 M N 1.405 121.009 119.600 0.007 0.000 2.356 111 M HA 0.373 4.853 4.480 -0.000 0.000 0.262 111 M C 0.801 177.110 176.300 0.016 0.000 1.097 111 M CA -0.240 55.065 55.300 0.008 0.000 0.991 111 M CB 0.060 32.663 32.600 0.004 0.000 1.450 111 M HN 0.281 nan 8.290 nan 0.000 0.495 112 R N 0.982 121.492 120.500 0.017 0.000 2.390 112 R HA 0.440 4.780 4.340 -0.000 0.000 0.291 112 R C 0.408 176.727 176.300 0.031 0.000 1.070 112 R CA 0.607 56.719 56.100 0.021 0.000 1.014 112 R CB 0.605 30.915 30.300 0.017 0.000 1.007 112 R HN 0.264 nan 8.270 nan 0.000 0.466 113 A N 4.741 127.583 122.820 0.037 0.000 2.364 113 A HA -0.109 4.211 4.320 -0.000 0.000 0.288 113 A C -1.537 176.091 177.584 0.073 0.000 1.433 113 A CA 0.537 52.607 52.037 0.055 0.000 0.757 113 A CB -1.045 17.983 19.000 0.046 0.000 1.098 113 A HN 0.862 nan 8.150 nan 0.000 0.380 114 P HA 0.113 nan 4.420 nan 0.000 0.255 114 P C 0.269 177.613 177.300 0.072 0.000 1.248 114 P CA -0.139 62.995 63.100 0.058 0.000 0.807 114 P CB -0.067 31.649 31.700 0.028 0.000 1.150 115 F N 2.297 122.241 119.950 -0.009 0.000 2.590 115 F HA 0.300 4.827 4.527 -0.000 0.000 0.389 115 F C 1.304 177.104 175.800 -0.001 0.000 1.049 115 F CA 0.200 58.189 58.000 -0.018 0.000 1.199 115 F CB 0.216 39.205 39.000 -0.019 0.000 1.058 115 F HN -0.058 nan 8.300 nan 0.000 0.556 116 G N 5.524 114.105 108.800 -0.365 0.000 2.583 116 G HA2 0.259 4.219 3.960 -0.000 0.000 0.275 116 G HA3 0.259 4.219 3.960 -0.000 0.000 0.275 116 G C -1.045 173.818 174.900 -0.062 0.000 1.342 116 G CA -0.731 44.264 45.100 -0.174 0.000 1.030 116 G HN 0.799 nan 8.290 nan 0.000 0.520 117 K N -0.423 119.979 120.400 0.004 0.000 2.259 117 K HA 0.503 4.823 4.320 -0.000 0.000 0.252 117 K C -3.046 173.587 176.600 0.055 0.000 0.936 117 K CA -1.929 54.397 56.287 0.065 0.000 0.810 117 K CB 2.386 34.926 32.500 0.066 0.000 1.143 117 K HN 0.047 nan 8.250 nan 0.000 0.427 118 P HA -0.142 nan 4.420 nan 0.000 0.260 118 P C 0.411 177.727 177.300 0.026 0.000 1.185 118 P CA -0.126 63.012 63.100 0.063 0.000 0.763 118 P CB 0.613 32.354 31.700 0.068 0.000 0.776 119 V N 1.586 121.498 119.914 -0.004 0.000 3.572 119 V HA 0.606 4.726 4.120 -0.000 0.000 0.260 119 V C 0.695 176.761 176.094 -0.046 0.000 1.324 119 V CA 1.008 63.299 62.300 -0.015 0.000 1.068 119 V CB 0.043 31.862 31.823 -0.007 0.000 0.837 119 V HN 0.610 nan 8.190 nan 0.000 0.450 120 G N 0.332 109.076 108.800 -0.095 0.000 2.428 120 G HA2 0.568 4.528 3.960 -0.000 0.000 0.305 120 G HA3 0.568 4.528 3.960 -0.000 0.000 0.305 120 G C -0.813 173.991 174.900 -0.160 0.000 1.260 120 G CA 0.292 45.321 45.100 -0.120 0.000 0.853 120 G HN 0.829 nan 8.290 nan 0.000 0.480 121 T N -2.858 111.574 114.554 -0.202 0.000 2.864 121 T HA 0.956 5.306 4.350 -0.000 0.000 0.299 121 T C -0.440 174.251 174.700 -0.014 0.000 1.166 121 T CA 0.078 62.103 62.100 -0.125 0.000 1.007 121 T CB 1.745 70.495 68.868 -0.197 0.000 1.219 121 T HN 2.342 nan 8.240 nan 0.000 0.506 122 A N 0.303 123.154 122.820 0.052 0.000 2.609 122 A HA 0.943 5.263 4.320 -0.000 0.000 0.291 122 A C -0.947 176.686 177.584 0.081 0.000 1.096 122 A CA -0.719 51.365 52.037 0.078 0.000 0.684 122 A CB 1.132 20.189 19.000 0.096 0.000 1.282 122 A HN 1.740 nan 8.150 nan 0.000 0.412 123 A N 0.818 123.660 122.820 0.038 0.000 2.304 123 A HA 0.715 5.035 4.320 -0.000 0.000 0.323 123 A C -0.047 177.554 177.584 0.029 0.000 1.195 123 A CA -0.554 51.498 52.037 0.025 0.000 0.826 123 A CB 0.514 19.493 19.000 -0.035 0.000 1.184 123 A HN 0.712 nan 8.150 nan 0.000 0.496 124 R N 1.621 122.155 120.500 0.056 0.000 2.216 124 R HA 0.460 4.800 4.340 -0.000 0.000 0.332 124 R C -1.114 175.206 176.300 0.035 0.000 1.056 124 R CA -0.090 56.019 56.100 0.015 0.000 0.901 124 R CB 0.970 31.279 30.300 0.016 0.000 1.039 124 R HN 0.494 nan 8.270 nan 0.000 0.456 125 V N 3.693 123.594 119.914 -0.023 0.000 2.495 125 V HA 0.208 4.328 4.120 -0.000 0.000 0.298 125 V C -0.400 175.658 176.094 -0.060 0.000 1.031 125 V CA -0.921 61.373 62.300 -0.009 0.000 0.871 125 V CB 1.630 33.427 31.823 -0.043 0.000 0.988 125 V HN 0.718 nan 8.190 nan 0.000 0.432 126 H N 1.840 120.890 119.070 -0.033 0.000 2.487 126 H HA 0.535 5.091 4.556 -0.000 0.000 0.333 126 H C 0.846 176.155 175.328 -0.032 0.000 1.114 126 H CA 0.838 56.868 56.048 -0.029 0.000 1.310 126 H CB 1.394 31.141 29.762 -0.025 0.000 1.462 126 H HN 0.909 nan 8.280 nan 0.000 0.516 127 G N 1.193 109.998 108.800 0.008 0.000 2.287 127 G HA2 0.266 4.226 3.960 -0.000 0.000 0.235 127 G HA3 0.266 4.226 3.960 -0.000 0.000 0.235 127 G C 0.685 175.609 174.900 0.039 0.000 1.258 127 G CA 0.376 45.481 45.100 0.010 0.000 0.884 127 G HN 1.072 nan 8.290 nan 0.000 0.518 128 A N 1.751 124.583 122.820 0.019 0.000 3.528 128 A HA -0.188 4.132 4.320 -0.000 0.000 0.246 128 A C 0.828 178.421 177.584 0.015 0.000 1.115 128 A CA 0.927 52.978 52.037 0.024 0.000 1.486 128 A CB -2.198 16.820 19.000 0.031 0.000 1.018 128 A HN 0.793 nan 8.150 nan 0.000 0.877 129 N N 0.907 119.600 118.700 -0.012 0.000 2.483 129 N HA 0.462 5.202 4.740 -0.000 0.000 0.269 129 N C -0.178 175.288 175.510 -0.073 0.000 1.209 129 N CA -0.056 52.937 53.050 -0.095 0.000 0.969 129 N CB 0.209 38.641 38.487 -0.091 0.000 1.173 129 N HN 0.695 nan 8.380 nan 0.000 0.475 130 H N 0.413 119.449 119.070 -0.056 0.000 2.467 130 H HA 0.220 4.776 4.556 -0.000 0.000 0.326 130 H C 0.562 175.802 175.328 -0.147 0.000 1.094 130 H CA -0.556 55.425 56.048 -0.113 0.000 1.253 130 H CB 1.772 31.463 29.762 -0.118 0.000 1.439 130 H HN 0.582 nan 8.280 nan 0.000 0.479 131 I N 1.516 122.024 120.570 -0.104 0.000 3.035 131 I HA 0.127 4.297 4.170 -0.000 0.000 0.271 131 I C -0.559 175.266 176.117 -0.488 0.000 1.190 131 I CA 0.282 61.414 61.300 -0.281 0.000 1.472 131 I CB 0.415 38.236 38.000 -0.298 0.000 1.116 131 I HN 0.255 nan 8.210 nan 0.000 0.443 132 F N 1.191 120.946 119.950 -0.325 0.000 2.563 132 F HA 0.548 5.075 4.527 -0.000 0.000 0.316 132 F C -0.444 175.119 175.800 -0.395 0.000 1.076 132 F CA -0.848 56.889 58.000 -0.437 0.000 0.921 132 F CB 2.016 40.637 39.000 -0.632 0.000 1.209 132 F HN -0.318 nan 8.300 nan 0.000 0.462 133 I N 2.511 123.072 120.570 -0.015 0.000 2.586 133 I HA 0.497 4.667 4.170 -0.000 0.000 0.288 133 I C -0.604 175.457 176.117 -0.094 0.000 1.147 133 I CA -0.620 60.585 61.300 -0.159 0.000 1.047 133 I CB 1.184 38.914 38.000 -0.449 0.000 1.244 133 I HN 0.639 nan 8.210 nan 0.000 0.429 134 A N 6.543 129.425 122.820 0.104 0.000 2.322 134 A HA 0.906 5.226 4.320 -0.000 0.000 0.327 134 A C -1.666 175.666 177.584 -0.419 0.000 1.134 134 A CA -0.517 51.592 52.037 0.120 0.000 0.831 134 A CB 1.678 20.735 19.000 0.094 0.000 1.288 134 A HN 0.675 nan 8.150 nan 0.000 0.472 135 W N 1.073 122.364 121.300 -0.015 0.000 2.756 135 W HA 0.555 5.215 4.660 -0.000 0.000 0.333 135 W C -1.058 175.177 176.519 -0.474 0.000 1.025 135 W CA -0.442 56.744 57.345 -0.266 0.000 1.246 135 W CB 1.716 30.919 29.460 -0.427 0.000 1.358 135 W HN 0.623 nan 8.180 nan 0.000 0.444 136 V N 4.358 124.287 119.914 0.024 0.000 3.159 136 V HA 0.498 4.618 4.120 -0.000 0.000 0.308 136 V C -0.603 175.696 176.094 0.340 0.000 1.190 136 V CA -0.896 61.499 62.300 0.159 0.000 1.037 136 V CB 2.474 34.302 31.823 0.009 0.000 1.060 136 V HN 0.450 nan 8.190 nan 0.000 0.437 137 N N 3.061 121.949 118.700 0.312 0.000 2.487 137 N HA 0.416 5.156 4.740 -0.000 0.000 0.292 137 N C -2.744 172.832 175.510 0.110 0.000 1.108 137 N CA -1.447 51.726 53.050 0.206 0.000 0.956 137 N CB 1.197 39.776 38.487 0.154 0.000 1.176 137 N HN 0.408 nan 8.380 nan 0.000 0.484 138 P HA -0.112 nan 4.420 nan 0.000 0.170 138 P C -0.547 176.767 177.300 0.023 0.000 0.837 138 P CA 1.212 64.336 63.100 0.041 0.000 1.279 138 P CB -0.350 31.371 31.700 0.035 0.000 1.424 139 D N 1.551 121.956 120.400 0.007 0.000 4.082 139 D HA 0.114 4.754 4.640 -0.000 0.000 0.255 139 D C -2.726 173.535 176.300 -0.064 0.000 1.427 139 D CA -0.985 53.004 54.000 -0.019 0.000 0.804 139 D CB -0.200 40.598 40.800 -0.003 0.000 1.364 139 D HN 0.033 nan 8.370 nan 0.000 0.809 140 P HA 0.279 nan 4.420 nan 0.000 0.263 140 P C 0.198 177.418 177.300 -0.132 0.000 1.601 140 P CA -0.118 62.908 63.100 -0.124 0.000 1.161 140 P CB 0.325 31.970 31.700 -0.092 0.000 1.730 141 N N 0.851 119.449 118.700 -0.170 0.000 2.356 141 N HA -0.042 4.698 4.740 -0.000 0.000 0.178 141 N C 1.667 177.070 175.510 -0.179 0.000 1.075 141 N CA 0.298 53.281 53.050 -0.112 0.000 0.889 141 N CB 0.191 38.581 38.487 -0.162 0.000 0.999 141 N HN 0.160 nan 8.380 nan 0.000 0.464 142 V N 1.431 121.123 119.914 -0.370 0.000 2.407 142 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 142 V C 1.948 177.646 176.094 -0.661 0.000 1.055 142 V CA 1.848 63.746 62.300 -0.671 0.000 1.049 142 V CB -0.231 31.121 31.823 -0.785 0.000 0.662 142 V HN 0.176 nan 8.190 nan 0.000 0.455 143 E N -0.457 119.523 120.200 -0.368 0.000 2.118 143 E HA -0.301 4.049 4.350 -0.000 0.000 0.195 143 E C 2.121 178.641 176.600 -0.134 0.000 0.992 143 E CA 1.695 57.987 56.400 -0.180 0.000 0.804 143 E CB -0.036 29.613 29.700 -0.085 0.000 0.741 143 E HN 0.790 nan 8.360 nan 0.000 0.458 144 E N -0.024 120.074 120.200 -0.170 0.000 2.170 144 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 144 E C 1.629 178.039 176.600 -0.316 0.000 0.981 144 E CA 0.941 57.216 56.400 -0.208 0.000 0.830 144 E CB -0.075 29.505 29.700 -0.200 0.000 0.775 144 E HN 0.230 nan 8.360 nan 0.000 0.470 145 A N -0.091 122.554 122.820 -0.292 0.000 2.125 145 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 145 A C 1.388 178.881 177.584 -0.152 0.000 1.156 145 A CA 1.126 52.996 52.037 -0.278 0.000 0.671 145 A CB -0.696 18.019 19.000 -0.475 0.000 0.794 145 A HN 0.438 nan 8.150 nan 0.000 0.459 146 W N -0.853 120.348 121.300 -0.165 0.000 2.808 146 W HA 0.237 4.897 4.660 -0.000 0.000 0.266 146 W C 2.157 178.601 176.519 -0.125 0.000 1.247 146 W CA -0.095 57.168 57.345 -0.136 0.000 1.440 146 W CB -0.466 28.945 29.460 -0.081 0.000 1.040 146 W HN 0.340 nan 8.180 nan 0.000 0.606 147 R N 1.129 121.672 120.500 0.072 0.000 2.152 147 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 147 R C 1.822 178.099 176.300 -0.039 0.000 1.117 147 R CA 1.103 57.203 56.100 -0.001 0.000 0.981 147 R CB -0.014 30.251 30.300 -0.058 0.000 0.870 147 R HN 0.121 nan 8.270 nan 0.000 0.451 148 R N -0.822 119.630 120.500 -0.080 0.000 2.200 148 R HA 0.084 4.424 4.340 -0.000 0.000 0.208 148 R C 2.017 178.296 176.300 -0.035 0.000 1.033 148 R CA 0.711 56.755 56.100 -0.094 0.000 1.000 148 R CB 0.133 30.326 30.300 -0.179 0.000 0.906 148 R HN 0.153 nan 8.270 nan 0.000 0.462 149 A N 2.368 125.194 122.820 0.011 0.000 1.855 149 A HA -0.117 4.203 4.320 -0.000 0.000 0.213 149 A C 1.897 179.485 177.584 0.006 0.000 1.195 149 A CA 0.955 52.992 52.037 0.000 0.000 0.610 149 A CB -0.171 18.812 19.000 -0.029 0.000 0.837 149 A HN 0.135 nan 8.150 nan 0.000 0.444 150 K N -0.791 119.611 120.400 0.004 0.000 2.589 150 K HA 0.013 4.333 4.320 -0.000 0.000 0.192 150 K C 1.171 177.770 176.600 -0.002 0.000 1.029 150 K CA 0.937 57.223 56.287 -0.001 0.000 1.031 150 K CB -0.209 32.285 32.500 -0.011 0.000 0.821 150 K HN 0.327 nan 8.250 nan 0.000 0.502 151 M N 1.182 120.779 119.600 -0.005 0.000 2.476 151 M HA 0.078 4.558 4.480 -0.000 0.000 0.262 151 M C 0.740 177.036 176.300 -0.007 0.000 1.111 151 M CA 1.235 56.527 55.300 -0.012 0.000 1.127 151 M CB 0.360 32.945 32.600 -0.025 0.000 1.376 151 M HN 0.029 nan 8.290 nan 0.000 0.465 152 K N -0.106 120.295 120.400 0.002 0.000 2.537 152 K HA 0.311 4.630 4.320 -0.000 0.000 0.206 152 K C -0.739 175.869 176.600 0.013 0.000 1.041 152 K CA -0.122 56.168 56.287 0.006 0.000 1.090 152 K CB 0.770 33.274 32.500 0.006 0.000 0.833 152 K HN 0.182 nan 8.250 nan 0.000 0.493 153 V N -3.251 116.671 119.914 0.013 0.000 2.823 153 V HA 0.287 4.407 4.120 -0.000 0.000 0.312 153 V C 1.227 177.323 176.094 0.003 0.000 1.072 153 V CA -0.882 61.425 62.300 0.012 0.000 0.937 153 V CB 1.635 33.471 31.823 0.022 0.000 1.013 153 V HN -0.041 nan 8.190 nan 0.000 0.430 154 T N 2.259 116.814 114.554 0.001 0.000 2.653 154 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 154 T C -0.726 173.968 174.700 -0.009 0.000 1.035 154 T CA 2.413 64.511 62.100 -0.002 0.000 1.154 154 T CB -1.140 67.727 68.868 -0.001 0.000 0.862 154 T HN 0.856 nan 8.240 nan 0.000 0.441 155 P HA 0.265 nan 4.420 nan 0.000 0.276 155 P C -0.639 176.652 177.300 -0.016 0.000 1.261 155 P CA -0.048 63.040 63.100 -0.019 0.000 0.800 155 P CB 0.522 32.205 31.700 -0.027 0.000 1.066 156 T N 0.853 115.397 114.554 -0.016 0.000 2.910 156 T HA 0.505 4.855 4.350 -0.000 0.000 0.293 156 T C 0.498 175.188 174.700 -0.017 0.000 1.015 156 T CA -0.076 62.016 62.100 -0.014 0.000 1.094 156 T CB 0.189 69.050 68.868 -0.012 0.000 0.968 156 T HN 0.235 nan 8.240 nan 0.000 0.521 157 I N 1.962 122.522 120.570 -0.016 0.000 3.042 157 I HA 0.440 4.610 4.170 -0.000 0.000 0.310 157 I C -0.408 175.699 176.117 -0.016 0.000 1.117 157 I CA -1.156 60.130 61.300 -0.024 0.000 1.003 157 I CB 2.297 40.274 38.000 -0.038 0.000 1.228 157 I HN 0.438 nan 8.210 nan 0.000 0.443 158 N N 3.909 122.596 118.700 -0.022 0.000 2.399 158 N HA 0.437 5.177 4.740 -0.000 0.000 0.280 158 N C -1.290 174.212 175.510 -0.012 0.000 1.008 158 N CA -0.380 52.665 53.050 -0.008 0.000 0.894 158 N CB 1.533 40.017 38.487 -0.003 0.000 1.273 158 N HN 0.493 nan 8.380 nan 0.000 0.486 159 I N 2.630 123.216 120.570 0.027 0.000 2.269 159 I HA 0.083 4.253 4.170 -0.000 0.000 0.293 159 I C 0.210 176.377 176.117 0.083 0.000 1.106 159 I CA -0.333 61.017 61.300 0.083 0.000 1.248 159 I CB 0.358 38.464 38.000 0.175 0.000 1.444 159 I HN 0.340 nan 8.210 nan 0.000 0.497 160 D N 5.367 125.799 120.400 0.053 0.000 2.233 160 D HA 0.150 4.790 4.640 -0.000 0.000 0.240 160 D C -0.569 175.769 176.300 0.062 0.000 1.074 160 D CA -0.040 53.985 54.000 0.043 0.000 0.838 160 D CB 1.842 42.647 40.800 0.009 0.000 1.124 160 D HN 0.319 nan 8.370 nan 0.000 0.475 161 S N 2.546 118.280 115.700 0.056 0.000 2.480 161 S HA 0.454 4.924 4.470 -0.000 0.000 0.286 161 S C 0.440 175.060 174.600 0.033 0.000 1.180 161 S CA -0.429 57.801 58.200 0.050 0.000 1.075 161 S CB 1.270 64.497 63.200 0.046 0.000 0.996 161 S HN 0.450 nan 8.310 nan 0.000 0.487 162 S N 4.352 120.068 115.700 0.028 0.000 2.836 162 S HA 0.360 4.830 4.470 -0.000 0.000 0.164 162 S C -2.366 172.272 174.600 0.063 0.000 0.714 162 S CA -0.322 57.901 58.200 0.039 0.000 0.906 162 S CB -1.180 62.037 63.200 0.028 0.000 0.702 162 S HN 0.596 nan 8.310 nan 0.000 0.571 163 P HA 0.488 nan 4.420 nan 0.000 0.268 163 P C -1.439 175.916 177.300 0.090 0.000 1.282 163 P CA 0.513 63.674 63.100 0.102 0.000 0.880 163 P CB 0.351 32.139 31.700 0.146 0.000 0.971 164 A N 3.272 126.133 122.820 0.068 0.000 1.897 164 A HA 0.461 4.781 4.320 -0.000 0.000 0.285 164 A C 0.576 178.187 177.584 0.044 0.000 1.261 164 A CA -0.325 51.747 52.037 0.058 0.000 0.936 164 A CB -0.279 18.754 19.000 0.054 0.000 1.240 164 A HN 0.424 nan 8.150 nan 0.000 0.434 165 G N 0.405 109.230 108.800 0.042 0.000 3.702 165 G HA2 0.273 4.233 3.960 -0.000 0.000 0.288 165 G HA3 0.273 4.233 3.960 -0.000 0.000 0.288 165 G C 0.095 175.012 174.900 0.029 0.000 1.193 165 G CA -0.140 44.980 45.100 0.033 0.000 0.952 165 G HN 0.677 nan 8.290 nan 0.000 0.544 166 N N 0.927 119.645 118.700 0.031 0.000 2.714 166 N HA 0.407 5.147 4.740 -0.000 0.000 0.298 166 N C 0.774 176.296 175.510 0.021 0.000 1.298 166 N CA -0.493 52.572 53.050 0.026 0.000 1.007 166 N CB 1.086 39.591 38.487 0.031 0.000 1.318 166 N HN 0.301 nan 8.380 nan 0.000 0.516 167 A N 0.000 122.831 122.820 0.019 0.000 2.254 167 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 167 A CA 0.000 52.046 52.037 0.014 0.000 0.836 167 A CB 0.000 19.009 19.000 0.015 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486