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 1gm4_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAVPDKPVE VKGSQKTVMF PHAPHEKVEC VTCHHLVDGK ESYAKCGSSG DATA SEQUENCE CHDDLTAKKG EKSLYYVVHA RGELKHTSCL ACHSKVVAEK PELKKDLTGC DATA SEQUENCE AKSKCHP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.387 177.584 -0.328 0.000 1.274 1 A CA 0.000 51.885 52.037 -0.253 0.000 0.836 1 A CB 0.000 18.892 19.000 -0.181 0.000 0.831 2 P HA 0.585 nan 4.420 nan 0.000 0.272 2 P C 0.299 177.392 177.300 -0.344 0.000 1.230 2 P CA 0.040 62.934 63.100 -0.343 0.000 0.788 2 P CB 0.877 32.369 31.700 -0.346 0.000 0.949 3 A N 1.371 124.056 122.820 -0.224 0.000 2.445 3 A HA 0.196 4.516 4.320 -0.000 0.000 0.242 3 A C 0.285 177.736 177.584 -0.222 0.000 1.075 3 A CA -0.533 51.393 52.037 -0.186 0.000 0.777 3 A CB 0.079 19.003 19.000 -0.125 0.000 1.013 3 A HN 0.501 nan 8.150 nan 0.000 0.493 4 V N 4.200 123.990 119.914 -0.207 0.000 2.614 4 V HA 0.295 4.415 4.120 -0.000 0.000 0.291 4 V C -1.965 173.959 176.094 -0.283 0.000 1.049 4 V CA -1.573 60.554 62.300 -0.289 0.000 1.038 4 V CB 0.683 32.391 31.823 -0.193 0.000 0.980 4 V HN 0.851 nan 8.190 nan 0.000 0.481 5 P HA 0.116 nan 4.420 nan 0.000 0.265 5 P C -0.322 176.927 177.300 -0.085 0.000 1.193 5 P CA 0.135 63.134 63.100 -0.168 0.000 0.765 5 P CB 0.357 32.019 31.700 -0.062 0.000 0.823 6 D N 1.706 122.089 120.400 -0.028 0.000 2.349 6 D HA 0.028 4.668 4.640 -0.000 0.000 0.214 6 D C -0.009 176.305 176.300 0.024 0.000 1.063 6 D CA 0.493 54.493 54.000 -0.001 0.000 0.847 6 D CB 0.178 40.971 40.800 -0.011 0.000 0.933 6 D HN 0.284 nan 8.370 nan 0.000 0.513 7 K N 0.229 120.655 120.400 0.043 0.000 2.477 7 K HA 0.474 4.794 4.320 -0.000 0.000 0.255 7 K C -2.903 173.747 176.600 0.084 0.000 0.952 7 K CA -2.079 54.236 56.287 0.047 0.000 0.826 7 K CB 2.085 34.605 32.500 0.034 0.000 1.331 7 K HN -0.210 nan 8.250 nan 0.000 0.437 8 P HA -0.049 nan 4.420 nan 0.000 0.265 8 P C -0.807 176.566 177.300 0.121 0.000 1.187 8 P CA -0.368 62.779 63.100 0.078 0.000 0.766 8 P CB 0.481 32.200 31.700 0.032 0.000 0.820 9 V N -0.573 119.454 119.914 0.188 0.000 2.919 9 V HA 0.526 4.646 4.120 -0.000 0.000 0.316 9 V C -0.261 175.925 176.094 0.154 0.000 1.077 9 V CA -1.052 61.354 62.300 0.177 0.000 0.977 9 V CB 1.951 33.913 31.823 0.231 0.000 1.039 9 V HN 0.375 nan 8.190 nan 0.000 0.441 10 E N 1.700 121.966 120.200 0.110 0.000 2.313 10 E HA 0.508 4.857 4.350 -0.000 0.000 0.276 10 E C -1.006 175.641 176.600 0.079 0.000 1.031 10 E CA -0.552 55.901 56.400 0.089 0.000 0.857 10 E CB 1.846 31.587 29.700 0.069 0.000 1.040 10 E HN 0.579 nan 8.360 nan 0.000 0.408 11 V N 4.368 124.323 119.914 0.068 0.000 2.266 11 V HA 0.127 4.247 4.120 -0.000 0.000 0.271 11 V C -0.165 175.961 176.094 0.054 0.000 1.032 11 V CA -0.704 61.618 62.300 0.037 0.000 0.806 11 V CB 0.277 32.100 31.823 0.001 0.000 1.052 11 V HN 0.556 nan 8.190 nan 0.000 0.449 12 K N 2.963 123.396 120.400 0.056 0.000 2.339 12 K HA 0.541 4.861 4.320 -0.000 0.000 0.286 12 K C 0.745 177.391 176.600 0.078 0.000 1.050 12 K CA 0.005 56.332 56.287 0.067 0.000 0.956 12 K CB 1.669 34.204 32.500 0.058 0.000 0.990 12 K HN 0.752 nan 8.250 nan 0.000 0.475 13 G N 0.137 108.996 108.800 0.098 0.000 2.702 13 G HA2 0.072 4.032 3.960 -0.000 0.000 0.254 13 G HA3 0.072 4.032 3.960 -0.000 0.000 0.254 13 G C 0.863 175.818 174.900 0.092 0.000 1.380 13 G CA -0.394 44.776 45.100 0.116 0.000 1.042 13 G HN 0.567 nan 8.290 nan 0.000 0.557 14 S N -1.803 113.951 115.700 0.089 0.000 2.414 14 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 14 S C 1.740 176.372 174.600 0.054 0.000 1.022 14 S CA 1.503 59.741 58.200 0.062 0.000 0.958 14 S CB -0.025 63.206 63.200 0.051 0.000 0.797 14 S HN 0.571 nan 8.310 nan 0.000 0.493 15 Q N -0.131 119.707 119.800 0.063 0.000 2.342 15 Q HA 0.359 4.698 4.340 -0.000 0.000 0.261 15 Q C -0.358 175.681 176.000 0.064 0.000 0.841 15 Q CA 0.196 56.030 55.803 0.052 0.000 0.969 15 Q CB 0.825 29.585 28.738 0.037 0.000 1.136 15 Q HN 0.399 nan 8.270 nan 0.000 0.528 16 K N 0.561 121.016 120.400 0.091 0.000 2.375 16 K HA 0.516 4.836 4.320 -0.000 0.000 0.249 16 K C -1.106 175.570 176.600 0.126 0.000 0.942 16 K CA -0.452 55.903 56.287 0.113 0.000 0.806 16 K CB 2.375 34.962 32.500 0.145 0.000 1.227 16 K HN -0.213 nan 8.250 nan 0.000 0.430 17 T N 1.242 115.865 114.554 0.115 0.000 2.792 17 T HA 0.349 4.698 4.350 -0.000 0.000 0.280 17 T C -0.720 174.041 174.700 0.101 0.000 0.990 17 T CA -0.642 61.517 62.100 0.099 0.000 0.960 17 T CB 1.387 70.300 68.868 0.076 0.000 0.939 17 T HN 0.152 nan 8.240 nan 0.000 0.439 18 V N 4.954 124.917 119.914 0.082 0.000 2.459 18 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 18 V C -0.122 176.003 176.094 0.052 0.000 1.029 18 V CA -0.980 61.342 62.300 0.037 0.000 0.874 18 V CB 1.706 33.505 31.823 -0.040 0.000 0.985 18 V HN 0.793 nan 8.190 nan 0.000 0.438 19 M N 5.086 124.713 119.600 0.046 0.000 2.185 19 M HA 0.360 4.840 4.480 -0.000 0.000 0.357 19 M C -0.694 175.658 176.300 0.086 0.000 1.260 19 M CA -0.178 55.163 55.300 0.067 0.000 1.124 19 M CB 0.327 32.951 32.600 0.040 0.000 1.600 19 M HN 0.594 nan 8.290 nan 0.000 0.467 20 F N 7.155 127.092 119.950 -0.022 0.000 2.402 20 F HA 0.601 5.128 4.527 -0.001 0.000 0.355 20 F C -2.276 173.518 175.800 -0.011 0.000 1.123 20 F CA -2.132 55.833 58.000 -0.058 0.000 1.021 20 F CB 1.418 40.332 39.000 -0.142 0.000 1.160 20 F HN 0.303 nan 8.300 nan 0.000 0.451 21 P HA 0.264 nan 4.420 nan 0.000 0.300 21 P C -0.512 176.439 177.300 -0.582 0.000 1.356 21 P CA -0.118 62.723 63.100 -0.430 0.000 0.823 21 P CB 1.241 32.807 31.700 -0.222 0.000 0.934 22 H N 2.741 121.662 119.070 -0.248 0.000 2.389 22 H HA -0.071 4.484 4.556 -0.000 0.000 0.299 22 H C 2.158 177.524 175.328 0.064 0.000 1.081 22 H CA 2.435 58.493 56.048 0.016 0.000 1.345 22 H CB -0.307 29.553 29.762 0.164 0.000 1.393 22 H HN 0.491 nan 8.280 nan 0.000 0.520 23 A N 1.485 124.372 122.820 0.112 0.000 1.869 23 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 23 A C -0.116 177.459 177.584 -0.016 0.000 1.203 23 A CA 1.997 54.062 52.037 0.046 0.000 0.638 23 A CB -1.532 17.471 19.000 0.005 0.000 0.831 23 A HN 0.378 nan 8.150 nan 0.000 0.450 24 P HA -0.120 nan 4.420 nan 0.000 0.231 24 P C -0.053 177.030 177.300 -0.362 0.000 1.158 24 P CA 1.338 64.288 63.100 -0.251 0.000 0.763 24 P CB -0.401 31.093 31.700 -0.343 0.000 0.805 25 H N -1.071 117.984 119.070 -0.025 0.000 2.520 25 H HA 0.184 4.740 4.556 -0.000 0.000 0.284 25 H C 1.704 177.082 175.328 0.082 0.000 1.037 25 H CA -0.112 55.962 56.048 0.043 0.000 1.168 25 H CB -0.182 29.637 29.762 0.093 0.000 1.497 25 H HN 0.164 nan 8.280 nan 0.000 0.547 26 E N 1.045 121.316 120.200 0.118 0.000 2.147 26 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 26 E C 0.714 177.371 176.600 0.095 0.000 1.005 26 E CA 1.225 57.689 56.400 0.107 0.000 0.810 26 E CB 0.087 29.820 29.700 0.054 0.000 0.736 26 E HN 0.274 nan 8.360 nan 0.000 0.460 27 K N 0.257 120.698 120.400 0.069 0.000 2.596 27 K HA 0.151 4.471 4.320 -0.000 0.000 0.211 27 K C -0.895 175.752 176.600 0.078 0.000 1.046 27 K CA -0.008 56.314 56.287 0.058 0.000 1.202 27 K CB 0.919 33.436 32.500 0.028 0.000 0.925 27 K HN -0.132 nan 8.250 nan 0.000 0.486 28 V N 1.125 121.110 119.914 0.119 0.000 2.540 28 V HA 0.182 4.302 4.120 -0.000 0.000 0.302 28 V C 0.082 176.253 176.094 0.128 0.000 1.035 28 V CA -1.179 61.198 62.300 0.127 0.000 0.873 28 V CB 1.795 33.728 31.823 0.183 0.000 0.992 28 V HN 0.244 nan 8.190 nan 0.000 0.428 29 E N 1.910 122.170 120.200 0.101 0.000 2.452 29 E HA -0.003 4.346 4.350 -0.000 0.000 0.261 29 E C 0.715 177.390 176.600 0.126 0.000 0.987 29 E CA -0.227 56.235 56.400 0.104 0.000 0.926 29 E CB 0.658 30.406 29.700 0.080 0.000 0.934 29 E HN 0.805 nan 8.360 nan 0.000 0.452 30 C N 2.425 121.828 119.300 0.172 0.000 2.401 30 C HA -0.169 4.291 4.460 -0.000 0.000 0.276 30 C C 2.544 177.633 174.990 0.164 0.000 1.233 30 C CA 0.414 59.587 59.018 0.257 0.000 1.753 30 C CB -0.686 27.271 27.740 0.362 0.000 2.029 30 C HN 0.724 nan 8.230 nan 0.000 0.478 31 V N 0.946 120.918 119.914 0.098 0.000 2.688 31 V HA -0.219 3.901 4.120 -0.000 0.000 0.256 31 V C 2.362 178.452 176.094 -0.007 0.000 1.084 31 V CA 2.552 64.866 62.300 0.023 0.000 1.103 31 V CB -0.702 31.140 31.823 0.033 0.000 0.688 31 V HN 0.700 nan 8.190 nan 0.000 0.480 32 T N -1.062 113.499 114.554 0.012 0.000 2.720 32 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 32 T C 1.775 176.429 174.700 -0.077 0.000 1.037 32 T CA 2.049 64.148 62.100 -0.002 0.000 1.144 32 T CB -0.389 68.491 68.868 0.021 0.000 0.864 32 T HN 0.680 nan 8.240 nan 0.000 0.444 33 C N -0.149 119.060 119.300 -0.152 0.000 2.543 33 C HA 0.137 4.597 4.460 -0.000 0.000 0.289 33 C C 1.301 176.051 174.990 -0.400 0.000 1.368 33 C CA -0.504 58.322 59.018 -0.320 0.000 1.778 33 C CB -0.707 26.733 27.740 -0.501 0.000 2.155 33 C HN 0.526 nan 8.230 nan 0.000 0.529 34 H N 2.326 121.273 119.070 -0.205 0.000 2.855 34 H HA 0.179 4.735 4.556 -0.001 0.000 0.238 34 H C 0.175 175.254 175.328 -0.414 0.000 1.847 34 H CA 0.123 55.945 56.048 -0.375 0.000 1.368 34 H CB -0.805 28.677 29.762 -0.465 0.000 1.758 34 H HN 0.724 nan 8.280 nan 0.000 0.546 35 H N -0.301 118.612 119.070 -0.262 0.000 2.745 35 H HA 0.194 4.750 4.556 -0.001 0.000 0.373 35 H C 0.257 175.461 175.328 -0.206 0.000 1.226 35 H CA -0.734 55.125 56.048 -0.316 0.000 1.435 35 H CB 0.662 29.984 29.762 -0.732 0.000 1.461 35 H HN 0.226 nan 8.280 nan 0.000 0.616 36 L N 1.264 122.500 121.223 0.023 0.000 2.467 36 L HA 0.259 4.599 4.340 -0.000 0.000 0.270 36 L C -0.386 176.554 176.870 0.118 0.000 1.205 36 L CA -0.619 54.230 54.840 0.014 0.000 0.828 36 L CB 0.672 42.758 42.059 0.044 0.000 1.101 36 L HN 0.464 nan 8.230 nan 0.000 0.479 37 V N 1.045 120.978 119.914 0.032 0.000 2.525 37 V HA 0.215 4.334 4.120 -0.000 0.000 0.299 37 V C -0.548 175.564 176.094 0.030 0.000 1.034 37 V CA -0.536 61.798 62.300 0.057 0.000 0.863 37 V CB 1.541 33.359 31.823 -0.008 0.000 0.999 37 V HN 0.838 nan 8.190 nan 0.000 0.423 38 D N 4.005 124.432 120.400 0.044 0.000 2.772 38 D HA -0.192 4.448 4.640 -0.000 0.000 0.233 38 D C 1.405 177.720 176.300 0.024 0.000 1.143 38 D CA 1.982 55.999 54.000 0.028 0.000 0.700 38 D CB -1.142 39.667 40.800 0.015 0.000 1.076 38 D HN 1.473 nan 8.370 nan 0.000 0.430 39 G N -1.028 107.792 108.800 0.033 0.000 2.257 39 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.267 39 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.267 39 G C 0.415 175.325 174.900 0.017 0.000 0.984 39 G CA 1.021 46.138 45.100 0.027 0.000 0.626 39 G HN 0.522 nan 8.290 nan 0.000 0.540 40 K N 1.218 121.623 120.400 0.007 0.000 2.118 40 K HA 0.504 4.824 4.320 -0.000 0.000 0.254 40 K C 0.462 177.044 176.600 -0.029 0.000 0.961 40 K CA -0.387 55.898 56.287 -0.003 0.000 0.876 40 K CB 1.145 33.643 32.500 -0.003 0.000 1.077 40 K HN 0.587 nan 8.250 nan 0.000 0.440 41 E N 0.498 120.678 120.200 -0.034 0.000 2.343 41 E HA 0.275 4.625 4.350 -0.000 0.000 0.269 41 E C -0.868 175.647 176.600 -0.142 0.000 1.047 41 E CA -0.786 55.553 56.400 -0.102 0.000 0.874 41 E CB 1.283 30.950 29.700 -0.056 0.000 1.033 41 E HN 0.486 nan 8.360 nan 0.000 0.409 42 S N 1.933 117.441 115.700 -0.320 0.000 2.546 42 S HA 0.356 4.826 4.470 -0.000 0.000 0.274 42 S C -1.083 173.190 174.600 -0.545 0.000 1.121 42 S CA -0.833 57.202 58.200 -0.275 0.000 0.887 42 S CB 0.704 63.794 63.200 -0.184 0.000 1.094 42 S HN 0.619 nan 8.310 nan 0.000 0.474 43 Y N 0.844 121.054 120.300 -0.150 0.000 2.707 43 Y HA 0.568 5.117 4.550 -0.001 0.000 0.249 43 Y C 1.171 176.982 175.900 -0.148 0.000 1.166 43 Y CA -0.297 57.633 58.100 -0.283 0.000 1.184 43 Y CB 0.385 38.629 38.460 -0.360 0.000 1.240 43 Y HN 1.013 nan 8.280 nan 0.000 0.547 44 A N 0.896 123.719 122.820 0.005 0.000 2.386 44 A HA 0.235 4.555 4.320 -0.000 0.000 0.246 44 A C 0.333 177.941 177.584 0.040 0.000 1.089 44 A CA -0.502 51.545 52.037 0.016 0.000 0.790 44 A CB 0.324 19.317 19.000 -0.011 0.000 1.042 44 A HN 0.350 nan 8.150 nan 0.000 0.497 45 K N 0.350 120.774 120.400 0.040 0.000 2.448 45 K HA 0.067 4.386 4.320 -0.000 0.000 0.278 45 K C 0.894 177.519 176.600 0.042 0.000 1.009 45 K CA -0.094 56.221 56.287 0.047 0.000 0.995 45 K CB 0.242 32.766 32.500 0.040 0.000 0.917 45 K HN 0.699 nan 8.250 nan 0.000 0.481 46 C N 1.942 121.267 119.300 0.042 0.000 2.403 46 C HA -0.111 4.348 4.460 -0.000 0.000 0.277 46 C C 2.182 177.258 174.990 0.143 0.000 1.248 46 C CA 1.121 60.198 59.018 0.099 0.000 1.762 46 C CB -1.060 26.699 27.740 0.032 0.000 2.014 46 C HN 1.045 nan 8.230 nan 0.000 0.486 47 G N 0.202 109.053 108.800 0.085 0.000 3.181 47 G HA2 0.146 4.106 3.960 -0.000 0.000 0.219 47 G HA3 0.146 4.106 3.960 -0.000 0.000 0.219 47 G C 0.515 175.444 174.900 0.048 0.000 1.182 47 G CA 0.077 45.227 45.100 0.084 0.000 0.791 47 G HN 0.501 nan 8.290 nan 0.000 0.537 48 S N 0.510 116.226 115.700 0.027 0.000 2.559 48 S HA 0.168 4.637 4.470 -0.000 0.000 0.282 48 S C 0.875 175.471 174.600 -0.007 0.000 1.336 48 S CA -0.204 58.000 58.200 0.006 0.000 1.037 48 S CB 0.706 63.902 63.200 -0.007 0.000 0.853 48 S HN 0.319 nan 8.310 nan 0.000 0.523 49 S N 1.789 117.486 115.700 -0.005 0.000 2.515 49 S HA 0.424 4.893 4.470 -0.000 0.000 0.285 49 S C 1.381 175.967 174.600 -0.023 0.000 1.265 49 S CA 0.297 58.492 58.200 -0.008 0.000 1.079 49 S CB 0.322 63.520 63.200 -0.003 0.000 0.877 49 S HN 1.169 nan 8.310 nan 0.000 0.493 50 G N 1.357 110.138 108.800 -0.031 0.000 2.179 50 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 50 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 50 G C 0.425 175.272 174.900 -0.088 0.000 0.990 50 G CA 0.002 45.075 45.100 -0.045 0.000 0.646 50 G HN 0.713 nan 8.290 nan 0.000 0.517 51 C N -0.737 118.488 119.300 -0.125 0.000 2.547 51 C HA 0.617 5.077 4.460 -0.000 0.000 0.069 51 C C 0.843 175.616 174.990 -0.362 0.000 2.301 51 C CA -0.228 58.612 59.018 -0.296 0.000 1.723 51 C CB -0.166 27.430 27.740 -0.241 0.000 2.679 51 C HN 0.456 nan 8.230 nan 0.000 0.342 52 H N 2.040 121.140 119.070 0.050 0.000 2.508 52 H HA 0.172 4.727 4.556 -0.001 0.000 0.224 52 H C -0.319 175.040 175.328 0.052 0.000 1.723 52 H CA 0.124 56.209 56.048 0.061 0.000 1.251 52 H CB -0.606 29.198 29.762 0.070 0.000 1.627 52 H HN 0.656 nan 8.280 nan 0.000 0.543 53 D N -1.142 119.304 120.400 0.076 0.000 2.340 53 D HA -0.096 4.544 4.640 -0.000 0.000 0.220 53 D C 0.271 176.611 176.300 0.067 0.000 1.039 53 D CA -0.102 53.935 54.000 0.062 0.000 0.866 53 D CB 0.279 41.095 40.800 0.027 0.000 0.913 53 D HN 0.108 nan 8.370 nan 0.000 0.523 54 D N 1.143 121.594 120.400 0.085 0.000 2.441 54 D HA 0.067 4.707 4.640 -0.000 0.000 0.221 54 D C 0.840 177.195 176.300 0.092 0.000 1.156 54 D CA -0.355 53.688 54.000 0.071 0.000 0.896 54 D CB 0.617 41.453 40.800 0.061 0.000 1.028 54 D HN 0.114 nan 8.370 nan 0.000 0.509 55 L N 2.869 124.140 121.223 0.079 0.000 2.612 55 L HA 0.045 4.384 4.340 -0.000 0.000 0.230 55 L C 1.704 178.622 176.870 0.081 0.000 1.140 55 L CA 0.412 55.308 54.840 0.094 0.000 0.896 55 L CB -0.309 41.799 42.059 0.082 0.000 1.065 55 L HN 0.392 nan 8.230 nan 0.000 0.447 56 T N -4.099 110.485 114.554 0.051 0.000 3.019 56 T HA 0.284 4.634 4.350 -0.000 0.000 0.247 56 T C 0.986 175.672 174.700 -0.023 0.000 0.992 56 T CA 0.285 62.394 62.100 0.014 0.000 1.036 56 T CB 0.249 69.117 68.868 0.001 0.000 1.063 56 T HN 0.111 nan 8.240 nan 0.000 0.476 57 A N 1.752 124.568 122.820 -0.007 0.000 2.462 57 A HA 0.505 4.824 4.320 -0.000 0.000 0.243 57 A C 1.264 178.817 177.584 -0.052 0.000 1.076 57 A CA -0.298 51.716 52.037 -0.038 0.000 0.773 57 A CB 0.393 19.380 19.000 -0.021 0.000 1.010 57 A HN 0.214 nan 8.150 nan 0.000 0.493 58 K N 0.367 120.689 120.400 -0.130 0.000 2.167 58 K HA 0.070 4.390 4.320 -0.000 0.000 0.203 58 K C 0.318 176.942 176.600 0.040 0.000 1.052 58 K CA 1.492 57.674 56.287 -0.176 0.000 0.956 58 K CB -0.009 32.340 32.500 -0.252 0.000 0.735 58 K HN 0.736 nan 8.250 nan 0.000 0.451 59 K N -1.547 118.800 120.400 -0.088 0.000 2.395 59 K HA 0.658 4.978 4.320 -0.000 0.000 0.245 59 K C -0.825 175.580 176.600 -0.326 0.000 1.017 59 K CA -0.589 55.493 56.287 -0.341 0.000 0.852 59 K CB 2.172 34.463 32.500 -0.349 0.000 1.311 59 K HN 0.117 nan 8.250 nan 0.000 0.452 60 G N 0.776 109.239 108.800 -0.562 0.000 2.674 60 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.686 60 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.686 60 G C 0.156 175.020 174.900 -0.061 0.000 1.195 60 G CA -0.435 44.518 45.100 -0.245 0.000 0.776 60 G HN 0.631 nan 8.290 nan 0.000 0.654 61 E N 0.431 120.656 120.200 0.041 0.000 2.265 61 E HA -0.124 4.225 4.350 -0.000 0.000 0.196 61 E C 2.070 178.835 176.600 0.275 0.000 0.996 61 E CA 1.504 58.017 56.400 0.188 0.000 0.832 61 E CB 0.027 29.815 29.700 0.147 0.000 0.756 61 E HN 0.377 nan 8.360 nan 0.000 0.491 62 K N 0.585 121.082 120.400 0.161 0.000 2.366 62 K HA 0.047 4.367 4.320 -0.000 0.000 0.198 62 K C 0.566 177.285 176.600 0.198 0.000 1.044 62 K CA 0.149 56.530 56.287 0.157 0.000 0.973 62 K CB -0.031 32.510 32.500 0.069 0.000 0.767 62 K HN -0.055 nan 8.250 nan 0.000 0.475 63 S N 0.670 116.485 115.700 0.191 0.000 2.481 63 S HA 0.057 4.527 4.470 -0.000 0.000 0.276 63 S C 1.039 175.781 174.600 0.236 0.000 1.247 63 S CA -0.544 57.776 58.200 0.201 0.000 1.053 63 S CB 0.364 63.674 63.200 0.185 0.000 0.925 63 S HN 0.210 nan 8.310 nan 0.000 0.491 64 L N 6.636 127.988 121.223 0.214 0.000 2.141 64 L HA 0.071 4.411 4.340 -0.000 0.000 0.209 64 L C 1.736 178.710 176.870 0.174 0.000 1.094 64 L CA 1.830 56.764 54.840 0.157 0.000 0.763 64 L CB -1.149 40.996 42.059 0.143 0.000 0.908 64 L HN 0.939 nan 8.230 nan 0.000 0.437 65 Y N -1.350 119.047 120.300 0.162 0.000 2.145 65 Y HA -0.347 4.203 4.550 0.000 0.000 0.286 65 Y C 2.528 178.622 175.900 0.322 0.000 1.145 65 Y CA 2.263 60.524 58.100 0.268 0.000 1.148 65 Y CB -0.624 37.934 38.460 0.163 0.000 0.981 65 Y HN 0.330 nan 8.280 nan 0.000 0.507 66 Y N 0.426 120.922 120.300 0.325 0.000 2.145 66 Y HA -0.204 4.345 4.550 -0.000 0.000 0.286 66 Y C 2.537 178.448 175.900 0.018 0.000 1.145 66 Y CA 2.249 60.465 58.100 0.193 0.000 1.148 66 Y CB -0.760 37.790 38.460 0.151 0.000 0.981 66 Y HN 0.065 nan 8.280 nan 0.000 0.507 67 V N -3.015 116.892 119.914 -0.012 0.000 2.913 67 V HA -0.128 3.991 4.120 -0.000 0.000 0.260 67 V C 1.807 177.730 176.094 -0.285 0.000 1.098 67 V CA 1.487 63.653 62.300 -0.224 0.000 1.121 67 V CB -1.130 30.461 31.823 -0.387 0.000 0.714 67 V HN 0.234 nan 8.190 nan 0.000 0.487 68 V N 0.668 120.412 119.914 -0.282 0.000 2.575 68 V HA 0.027 4.147 4.120 -0.000 0.000 0.242 68 V C 2.268 177.995 176.094 -0.612 0.000 1.045 68 V CA 1.976 63.992 62.300 -0.474 0.000 1.065 68 V CB -0.548 30.934 31.823 -0.569 0.000 0.717 68 V HN 0.641 nan 8.190 nan 0.000 0.467 69 H N -0.127 118.724 119.070 -0.366 0.000 2.654 69 H HA 0.538 5.094 4.556 -0.000 0.000 0.264 69 H C 1.223 176.410 175.328 -0.234 0.000 0.954 69 H CA 0.314 56.165 56.048 -0.328 0.000 1.199 69 H CB -0.121 29.331 29.762 -0.515 0.000 1.446 69 H HN 0.381 nan 8.280 nan 0.000 0.516 70 A N 1.724 124.404 122.820 -0.233 0.000 2.580 70 A HA -0.116 4.203 4.320 -0.000 0.000 0.244 70 A C 1.438 178.914 177.584 -0.180 0.000 1.045 70 A CA 0.133 51.978 52.037 -0.320 0.000 0.761 70 A CB -0.091 18.439 19.000 -0.783 0.000 0.962 70 A HN 0.534 nan 8.150 nan 0.000 0.512 71 R N 1.657 122.107 120.500 -0.083 0.000 2.328 71 R HA 0.216 4.556 4.340 -0.000 0.000 0.206 71 R C 0.811 177.077 176.300 -0.057 0.000 0.990 71 R CA 0.886 56.957 56.100 -0.048 0.000 1.085 71 R CB -0.544 29.754 30.300 -0.003 0.000 0.998 71 R HN 1.229 nan 8.270 nan 0.000 0.484 72 G N -0.733 108.009 108.800 -0.097 0.000 2.350 72 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.282 72 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.282 72 G C -0.857 173.995 174.900 -0.079 0.000 1.314 72 G CA -0.382 44.672 45.100 -0.077 0.000 0.915 72 G HN 0.256 nan 8.290 nan 0.000 0.499 73 E N -0.955 119.215 120.200 -0.050 0.000 2.971 73 E HA -0.224 4.125 4.350 -0.000 0.000 0.271 73 E C 0.850 177.426 176.600 -0.040 0.000 1.053 73 E CA 1.038 57.418 56.400 -0.032 0.000 0.817 73 E CB -1.366 28.331 29.700 -0.004 0.000 1.410 73 E HN 0.482 nan 8.360 nan 0.000 0.445 74 L N -0.179 121.000 121.223 -0.073 0.000 2.488 74 L HA 0.221 4.560 4.340 -0.000 0.000 0.249 74 L C 1.763 178.561 176.870 -0.120 0.000 1.151 74 L CA -0.390 54.402 54.840 -0.079 0.000 0.806 74 L CB 0.259 42.248 42.059 -0.118 0.000 1.261 74 L HN -0.066 nan 8.230 nan 0.000 0.484 75 K N -0.835 119.454 120.400 -0.185 0.000 2.366 75 K HA 0.078 4.398 4.320 -0.000 0.000 0.198 75 K C -0.197 176.027 176.600 -0.627 0.000 1.044 75 K CA 0.649 56.712 56.287 -0.374 0.000 0.973 75 K CB 0.050 32.281 32.500 -0.448 0.000 0.767 75 K HN 0.376 nan 8.250 nan 0.000 0.475 76 H N -0.730 118.271 119.070 -0.116 0.000 2.980 76 H HA 0.184 4.740 4.556 -0.001 0.000 0.367 76 H C -0.669 174.592 175.328 -0.113 0.000 1.206 76 H CA -0.752 55.226 56.048 -0.117 0.000 1.126 76 H CB 1.660 31.324 29.762 -0.163 0.000 1.838 76 H HN -0.202 nan 8.280 nan 0.000 0.552 77 T N 1.851 116.428 114.554 0.038 0.000 2.851 77 T HA 0.224 4.573 4.350 -0.000 0.000 0.298 77 T C 0.860 175.507 174.700 -0.088 0.000 0.977 77 T CA -0.433 61.647 62.100 -0.034 0.000 1.126 77 T CB 0.336 69.194 68.868 -0.017 0.000 0.916 77 T HN 0.597 nan 8.240 nan 0.000 0.529 78 S N 1.520 117.136 115.700 -0.139 0.000 2.669 78 S HA 0.182 4.652 4.470 -0.000 0.000 0.270 78 S C 1.644 176.103 174.600 -0.236 0.000 1.225 78 S CA -0.887 57.185 58.200 -0.213 0.000 0.991 78 S CB 0.424 63.472 63.200 -0.254 0.000 0.987 78 S HN 0.798 nan 8.310 nan 0.000 0.552 79 C N 0.411 119.513 119.300 -0.330 0.000 2.413 79 C HA -0.058 4.402 4.460 -0.000 0.000 0.277 79 C C 2.696 177.407 174.990 -0.465 0.000 1.228 79 C CA 0.223 58.970 59.018 -0.452 0.000 1.731 79 C CB -1.619 25.814 27.740 -0.511 0.000 2.042 79 C HN 0.777 nan 8.230 nan 0.000 0.468 80 L N 1.056 122.085 121.223 -0.323 0.000 2.141 80 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 80 L C 2.831 179.658 176.870 -0.072 0.000 1.094 80 L CA 2.101 56.844 54.840 -0.161 0.000 0.763 80 L CB -1.668 40.324 42.059 -0.112 0.000 0.908 80 L HN 0.387 nan 8.230 nan 0.000 0.437 81 A N -0.785 121.976 122.820 -0.099 0.000 1.858 81 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 81 A C 2.590 180.169 177.584 -0.007 0.000 1.190 81 A CA 1.798 53.803 52.037 -0.054 0.000 0.617 81 A CB -1.226 17.728 19.000 -0.076 0.000 0.827 81 A HN 0.527 nan 8.150 nan 0.000 0.443 82 C N -0.758 118.540 119.300 -0.003 0.000 2.446 82 C HA -0.087 4.372 4.460 -0.000 0.000 0.277 82 C C 2.538 177.620 174.990 0.153 0.000 1.275 82 C CA 1.302 60.359 59.018 0.065 0.000 1.727 82 C CB -1.679 26.111 27.740 0.083 0.000 2.010 82 C HN 0.713 nan 8.230 nan 0.000 0.486 83 H N 0.532 119.598 119.070 -0.006 0.000 2.387 83 H HA -0.142 4.413 4.556 -0.000 0.000 0.299 83 H C 2.582 177.905 175.328 -0.009 0.000 1.099 83 H CA 1.641 57.686 56.048 -0.005 0.000 1.315 83 H CB 0.018 29.776 29.762 -0.007 0.000 1.380 83 H HN 0.711 nan 8.280 nan 0.000 0.513 84 S N 1.124 116.891 115.700 0.112 0.000 2.368 84 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 84 S C 1.871 176.492 174.600 0.035 0.000 1.030 84 S CA 1.080 59.314 58.200 0.055 0.000 0.999 84 S CB -0.105 63.116 63.200 0.035 0.000 0.844 84 S HN 0.362 nan 8.310 nan 0.000 0.459 85 K N 0.744 121.166 120.400 0.036 0.000 2.097 85 K HA 0.045 4.365 4.320 -0.000 0.000 0.206 85 K C 2.137 178.744 176.600 0.013 0.000 1.049 85 K CA 1.300 57.600 56.287 0.022 0.000 0.933 85 K CB -0.500 32.014 32.500 0.023 0.000 0.717 85 K HN 0.263 nan 8.250 nan 0.000 0.442 86 V N 0.930 120.852 119.914 0.014 0.000 2.358 86 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 86 V C 2.195 178.269 176.094 -0.033 0.000 1.047 86 V CA 1.398 63.686 62.300 -0.020 0.000 1.035 86 V CB -0.218 31.572 31.823 -0.055 0.000 0.658 86 V HN 0.088 nan 8.190 nan 0.000 0.452 87 V N 0.298 120.197 119.914 -0.026 0.000 2.515 87 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 87 V C 2.670 178.756 176.094 -0.014 0.000 1.058 87 V CA 1.766 64.050 62.300 -0.026 0.000 1.064 87 V CB -0.946 30.870 31.823 -0.011 0.000 0.675 87 V HN 0.560 nan 8.190 nan 0.000 0.461 88 A N -0.147 122.670 122.820 -0.005 0.000 1.933 88 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 88 A C 2.142 179.721 177.584 -0.008 0.000 1.175 88 A CA 1.974 54.009 52.037 -0.003 0.000 0.628 88 A CB -0.333 18.667 19.000 0.001 0.000 0.814 88 A HN 0.663 nan 8.150 nan 0.000 0.444 89 E N -0.756 119.437 120.200 -0.012 0.000 2.250 89 E HA 0.020 4.369 4.350 -0.000 0.000 0.192 89 E C 0.064 176.652 176.600 -0.020 0.000 0.986 89 E CA 0.558 56.950 56.400 -0.014 0.000 0.849 89 E CB 0.118 29.809 29.700 -0.014 0.000 0.797 89 E HN 0.427 nan 8.360 nan 0.000 0.482 90 K N 1.435 121.819 120.400 -0.027 0.000 2.762 90 K HA 0.158 4.477 4.320 -0.000 0.000 0.180 90 K C -2.213 174.367 176.600 -0.033 0.000 1.067 90 K CA -1.286 54.981 56.287 -0.034 0.000 0.973 90 K CB 1.585 34.057 32.500 -0.047 0.000 1.290 90 K HN -0.078 nan 8.250 nan 0.000 0.604 91 P HA -0.260 nan 4.420 nan 0.000 0.219 91 P C 0.927 178.215 177.300 -0.020 0.000 1.146 91 P CA 1.329 64.418 63.100 -0.018 0.000 0.808 91 P CB 0.344 32.037 31.700 -0.012 0.000 0.779 92 E N 0.724 120.910 120.200 -0.024 0.000 2.401 92 E HA -0.128 4.222 4.350 -0.000 0.000 0.199 92 E C 1.577 178.159 176.600 -0.031 0.000 1.023 92 E CA 0.768 57.153 56.400 -0.024 0.000 0.859 92 E CB -0.984 28.701 29.700 -0.024 0.000 0.780 92 E HN 0.363 nan 8.360 nan 0.000 0.523 93 L N 0.420 121.618 121.223 -0.042 0.000 2.667 93 L HA 0.204 4.544 4.340 -0.000 0.000 0.232 93 L C 2.389 179.230 176.870 -0.048 0.000 1.138 93 L CA -0.185 54.620 54.840 -0.057 0.000 0.921 93 L CB -0.050 41.955 42.059 -0.091 0.000 1.180 93 L HN -0.000 nan 8.230 nan 0.000 0.487 94 K N 1.510 121.894 120.400 -0.027 0.000 2.000 94 K HA -0.293 4.026 4.320 -0.000 0.000 0.218 94 K C 2.122 178.724 176.600 0.004 0.000 1.053 94 K CA 2.001 58.282 56.287 -0.009 0.000 0.946 94 K CB 0.040 32.540 32.500 -0.000 0.000 0.723 94 K HN 0.113 nan 8.250 nan 0.000 0.446 95 K N 0.119 120.523 120.400 0.005 0.000 2.026 95 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 95 K C 1.748 178.359 176.600 0.018 0.000 1.048 95 K CA 2.062 58.360 56.287 0.018 0.000 0.929 95 K CB -0.096 32.414 32.500 0.016 0.000 0.713 95 K HN 0.194 nan 8.250 nan 0.000 0.439 96 D N 0.641 121.038 120.400 -0.005 0.000 2.116 96 D HA -0.180 4.459 4.640 -0.000 0.000 0.193 96 D C 1.760 178.052 176.300 -0.015 0.000 0.998 96 D CA 1.296 55.286 54.000 -0.017 0.000 0.836 96 D CB -0.003 40.768 40.800 -0.047 0.000 0.951 96 D HN 0.263 nan 8.370 nan 0.000 0.449 97 L N -0.506 120.695 121.223 -0.037 0.000 2.416 97 L HA 0.093 4.433 4.340 -0.000 0.000 0.216 97 L C 1.878 178.845 176.870 0.160 0.000 1.098 97 L CA 1.064 55.889 54.840 -0.025 0.000 0.840 97 L CB 0.036 41.907 42.059 -0.314 0.000 0.981 97 L HN 0.104 nan 8.230 nan 0.000 0.462 98 T N -4.407 110.205 114.554 0.097 0.000 2.975 98 T HA 0.180 4.530 4.350 -0.000 0.000 0.261 98 T C 1.081 175.844 174.700 0.105 0.000 0.984 98 T CA 0.176 62.343 62.100 0.113 0.000 0.911 98 T CB 0.109 69.028 68.868 0.085 0.000 1.127 98 T HN 0.109 nan 8.240 nan 0.000 0.514 99 G N 0.371 109.226 108.800 0.091 0.000 2.353 99 G HA2 0.260 4.220 3.960 -0.000 0.000 0.239 99 G HA3 0.260 4.220 3.960 -0.000 0.000 0.239 99 G C 0.947 175.936 174.900 0.148 0.000 1.295 99 G CA -0.208 44.949 45.100 0.096 0.000 0.884 99 G HN 0.472 nan 8.290 nan 0.000 0.537 100 C N 1.675 121.053 119.300 0.130 0.000 2.481 100 C HA 0.489 4.948 4.460 -0.000 0.000 0.275 100 C C 1.651 176.715 174.990 0.123 0.000 1.419 100 C CA 0.688 59.793 59.018 0.145 0.000 1.773 100 C CB -1.496 26.286 27.740 0.069 0.000 1.862 100 C HN 0.925 nan 8.230 nan 0.000 0.530 101 A N -0.731 122.152 122.820 0.106 0.000 2.515 101 A HA 0.646 4.965 4.320 -0.000 0.000 0.298 101 A C 0.251 177.887 177.584 0.087 0.000 1.059 101 A CA -0.436 51.655 52.037 0.090 0.000 0.698 101 A CB 0.558 19.585 19.000 0.046 0.000 1.289 101 A HN 0.343 nan 8.150 nan 0.000 0.404 102 K N -0.165 120.286 120.400 0.085 0.000 3.069 102 K HA -0.172 4.148 4.320 -0.000 0.000 0.267 102 K C 0.452 177.088 176.600 0.059 0.000 1.082 102 K CA 1.055 57.379 56.287 0.062 0.000 0.782 102 K CB -1.869 30.657 32.500 0.042 0.000 1.230 102 K HN 1.161 nan 8.250 nan 0.000 0.488 103 S N -1.155 114.593 115.700 0.081 0.000 2.768 103 S HA 0.439 4.909 4.470 -0.000 0.000 0.300 103 S C 1.001 175.621 174.600 0.033 0.000 1.122 103 S CA -1.032 57.203 58.200 0.059 0.000 0.995 103 S CB 1.584 64.835 63.200 0.085 0.000 1.195 103 S HN 0.004 nan 8.310 nan 0.000 0.547 104 K N -0.114 120.293 120.400 0.011 0.000 2.288 104 K HA 0.090 4.410 4.320 -0.000 0.000 0.201 104 K C 1.844 178.427 176.600 -0.028 0.000 1.048 104 K CA 0.693 56.975 56.287 -0.008 0.000 0.956 104 K CB -1.017 31.471 32.500 -0.020 0.000 0.746 104 K HN 0.658 nan 8.250 nan 0.000 0.461 105 C N -0.345 118.915 119.300 -0.067 0.000 2.519 105 C HA 0.076 4.536 4.460 -0.000 0.000 0.281 105 C C 0.938 175.741 174.990 -0.313 0.000 1.331 105 C CA -0.120 58.769 59.018 -0.215 0.000 1.725 105 C CB -0.458 27.072 27.740 -0.349 0.000 2.079 105 C HN 0.340 nan 8.230 nan 0.000 0.496 106 H N 0.536 119.643 119.070 0.061 0.000 2.530 106 H HA 0.332 4.888 4.556 -0.000 0.000 0.246 106 H C -2.556 172.799 175.328 0.044 0.000 1.346 106 H CA -1.961 54.122 56.048 0.058 0.000 1.424 106 H CB -0.123 29.679 29.762 0.067 0.000 1.445 106 H HN 0.261 nan 8.280 nan 0.000 0.511 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P CA 0.000 63.146 63.100 0.076 0.000 0.800 107 P CB 0.000 31.732 31.700 0.053 0.000 0.726