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 3q63_1_D DATA FIRST_RESID 9 DATA SEQUENCE RTVVVERQIS HPPEKLWRAL TQPHLIEEWL XKNDFKPAVG HRFNISADWG DATA SEQUENCE GVLDCEVLAV EPNKTLSYTW NLAHQDPAFD LRSVVTFTLT PTPTGTHLRX DATA SEQUENCE EQSGFRPDQR RAYGGAKXGW PQFFEKLEQL LDRTDL 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.504 176.300 0.339 0.000 0.893 9 R CA 0.000 56.183 56.100 0.138 0.000 0.921 9 R CB 0.000 30.308 30.300 0.013 0.000 0.687 10 T N 1.786 116.546 114.554 0.344 0.000 2.909 10 T HA 0.697 5.047 4.350 0.000 0.000 0.299 10 T C -1.319 173.560 174.700 0.298 0.000 1.073 10 T CA -0.522 61.779 62.100 0.334 0.000 0.999 10 T CB 1.302 70.254 68.868 0.141 0.000 1.098 10 T HN 0.172 nan 8.240 nan 0.000 0.477 11 V N 4.553 124.601 119.914 0.223 0.000 2.435 11 V HA 0.673 4.793 4.120 0.000 0.000 0.290 11 V C -0.414 175.648 176.094 -0.053 0.000 1.030 11 V CA -0.572 61.737 62.300 0.015 0.000 0.881 11 V CB 1.634 33.420 31.823 -0.062 0.000 0.983 11 V HN 0.769 nan 8.190 nan 0.000 0.445 12 V N 5.435 125.314 119.914 -0.058 0.000 2.531 12 V HA 0.598 4.718 4.120 0.000 0.000 0.301 12 V C -0.485 175.583 176.094 -0.045 0.000 1.034 12 V CA -0.553 61.704 62.300 -0.073 0.000 0.865 12 V CB 2.063 33.869 31.823 -0.029 0.000 0.995 12 V HN 0.589 nan 8.190 nan 0.000 0.424 13 V N 4.329 124.219 119.914 -0.040 0.000 2.656 13 V HA 0.590 4.710 4.120 0.000 0.000 0.307 13 V C -0.498 175.633 176.094 0.062 0.000 1.051 13 V CA -0.597 61.742 62.300 0.067 0.000 0.893 13 V CB 2.220 34.157 31.823 0.192 0.000 0.999 13 V HN 0.976 nan 8.190 nan 0.000 0.426 14 E N 4.142 124.358 120.200 0.027 0.000 2.288 14 E HA 0.744 5.094 4.350 0.000 0.000 0.268 14 E C -1.246 175.259 176.600 -0.157 0.000 0.885 14 E CA -1.087 55.247 56.400 -0.110 0.000 0.767 14 E CB 2.818 32.496 29.700 -0.037 0.000 1.220 14 E HN 0.375 nan 8.360 nan 0.000 0.427 15 R N 1.609 121.892 120.500 -0.361 0.000 2.698 15 R HA 0.299 4.639 4.340 0.000 0.000 0.275 15 R C -1.257 174.834 176.300 -0.348 0.000 1.001 15 R CA -1.031 54.904 56.100 -0.276 0.000 0.896 15 R CB 2.037 32.174 30.300 -0.271 0.000 1.218 15 R HN 0.456 nan 8.270 nan 0.000 0.462 16 Q N 2.372 122.070 119.800 -0.170 0.000 2.314 16 Q HA 0.484 4.824 4.340 0.000 0.000 0.259 16 Q C -0.997 174.954 176.000 -0.081 0.000 0.951 16 Q CA -0.089 55.657 55.803 -0.095 0.000 0.909 16 Q CB 0.836 29.573 28.738 -0.002 0.000 1.236 16 Q HN 0.564 nan 8.270 nan 0.000 0.444 17 I N 2.711 123.234 120.570 -0.079 0.000 2.378 17 I HA 0.261 4.431 4.170 0.000 0.000 0.291 17 I C 0.120 176.219 176.117 -0.030 0.000 0.992 17 I CA -0.656 60.622 61.300 -0.037 0.000 1.154 17 I CB 2.072 40.044 38.000 -0.047 0.000 1.315 17 I HN 0.570 nan 8.210 nan 0.000 0.448 18 S N 5.117 120.766 115.700 -0.085 0.000 3.033 18 S HA 0.156 4.626 4.470 0.000 0.000 0.258 18 S C -0.119 174.191 174.600 -0.482 0.000 1.207 18 S CA -0.047 58.015 58.200 -0.230 0.000 1.248 18 S CB -1.023 62.025 63.200 -0.253 0.000 0.932 18 S HN 0.420 nan 8.310 nan 0.000 0.472 19 H N 1.131 120.181 119.070 -0.033 0.000 2.895 19 H HA 0.350 4.906 4.556 0.000 0.000 0.373 19 H C -2.833 172.482 175.328 -0.021 0.000 1.174 19 H CA -1.921 54.110 56.048 -0.027 0.000 1.144 19 H CB 1.732 31.471 29.762 -0.038 0.000 1.793 19 H HN 0.061 nan 8.280 nan 0.000 0.551 20 P HA 0.056 nan 4.420 nan 0.000 0.269 20 P C -2.219 175.120 177.300 0.064 0.000 1.209 20 P CA -1.216 61.921 63.100 0.062 0.000 0.776 20 P CB 0.949 32.681 31.700 0.052 0.000 0.876 21 P HA -0.220 nan 4.420 nan 0.000 0.216 21 P C 1.263 178.621 177.300 0.095 0.000 1.154 21 P CA 1.838 64.972 63.100 0.058 0.000 0.865 21 P CB -0.087 31.629 31.700 0.026 0.000 0.789 22 E N -0.348 119.891 120.200 0.065 0.000 2.118 22 E HA -0.195 4.155 4.350 0.000 0.000 0.195 22 E C 1.967 178.645 176.600 0.130 0.000 0.992 22 E CA 1.191 57.644 56.400 0.089 0.000 0.804 22 E CB -0.620 29.106 29.700 0.043 0.000 0.741 22 E HN 0.281 nan 8.360 nan 0.000 0.458 23 K N 0.552 121.001 120.400 0.083 0.000 2.062 23 K HA -0.032 4.288 4.320 0.000 0.000 0.205 23 K C 2.107 178.712 176.600 0.009 0.000 1.051 23 K CA 0.668 56.981 56.287 0.044 0.000 0.941 23 K CB -0.112 32.402 32.500 0.023 0.000 0.719 23 K HN 0.153 nan 8.250 nan 0.000 0.440 24 L N 0.687 121.916 121.223 0.011 0.000 2.046 24 L HA -0.214 4.126 4.340 0.000 0.000 0.208 24 L C 2.286 179.133 176.870 -0.037 0.000 1.077 24 L CA 1.361 56.161 54.840 -0.066 0.000 0.747 24 L CB -0.453 41.571 42.059 -0.059 0.000 0.896 24 L HN 0.568 nan 8.230 nan 0.000 0.432 25 W N 1.245 122.489 121.300 -0.093 0.000 2.338 25 W HA -0.254 4.406 4.660 0.001 0.000 0.304 25 W C 2.452 178.939 176.519 -0.052 0.000 1.212 25 W CA 1.515 58.820 57.345 -0.067 0.000 1.264 25 W CB -0.268 29.178 29.460 -0.023 0.000 1.142 25 W HN 0.186 nan 8.180 nan 0.000 0.512 26 R N 0.122 120.673 120.500 0.085 0.000 2.081 26 R HA -0.133 4.207 4.340 0.000 0.000 0.235 26 R C 2.494 178.728 176.300 -0.110 0.000 1.131 26 R CA 1.742 57.846 56.100 0.006 0.000 0.960 26 R CB -0.873 29.463 30.300 0.060 0.000 0.856 26 R HN 0.124 nan 8.270 nan 0.000 0.436 27 A N 0.723 123.474 122.820 -0.116 0.000 2.067 27 A HA -0.073 4.247 4.320 0.000 0.000 0.219 27 A C 1.959 179.526 177.584 -0.029 0.000 1.158 27 A CA 1.043 53.027 52.037 -0.087 0.000 0.661 27 A CB -0.243 18.664 19.000 -0.154 0.000 0.801 27 A HN 0.192 nan 8.150 nan 0.000 0.452 28 L N -0.739 120.336 121.223 -0.247 0.000 2.529 28 L HA 0.025 4.365 4.340 0.000 0.000 0.223 28 L C 2.002 178.537 176.870 -0.558 0.000 1.113 28 L CA 1.285 55.915 54.840 -0.349 0.000 0.861 28 L CB 0.046 41.727 42.059 -0.630 0.000 1.012 28 L HN 0.546 nan 8.230 nan 0.000 0.461 29 T N -5.748 108.501 114.554 -0.508 0.000 3.004 29 T HA 0.170 4.520 4.350 0.000 0.000 0.266 29 T C 0.754 175.436 174.700 -0.030 0.000 0.986 29 T CA -0.354 61.532 62.100 -0.358 0.000 0.902 29 T CB 0.369 69.021 68.868 -0.361 0.000 1.118 29 T HN -0.099 nan 8.240 nan 0.000 0.522 30 Q N 2.053 121.788 119.800 -0.108 0.000 2.331 30 Q HA 0.346 4.686 4.340 0.000 0.000 0.257 30 Q C -2.055 173.884 176.000 -0.102 0.000 0.957 30 Q CA -2.459 53.314 55.803 -0.049 0.000 0.923 30 Q CB 1.942 30.591 28.738 -0.149 0.000 1.212 30 Q HN 0.101 nan 8.270 nan 0.000 0.443 31 P HA -0.262 nan 4.420 nan 0.000 0.214 31 P C 1.209 178.493 177.300 -0.027 0.000 1.172 31 P CA 1.880 64.989 63.100 0.014 0.000 0.925 31 P CB -0.057 31.685 31.700 0.070 0.000 0.793 32 H N -1.302 117.742 119.070 -0.043 0.000 2.457 32 H HA -0.076 4.480 4.556 -0.000 0.000 0.297 32 H C 1.710 177.019 175.328 -0.033 0.000 1.092 32 H CA 1.183 57.208 56.048 -0.039 0.000 1.309 32 H CB -1.253 28.497 29.762 -0.021 0.000 1.382 32 H HN 0.081 nan 8.280 nan 0.000 0.535 33 L N 0.885 121.766 121.223 -0.569 0.000 2.127 33 L HA 0.056 4.396 4.340 0.000 0.000 0.203 33 L C 2.876 179.669 176.870 -0.128 0.000 1.080 33 L CA 0.779 55.429 54.840 -0.317 0.000 0.768 33 L CB -0.735 41.118 42.059 -0.343 0.000 0.924 33 L HN 0.190 nan 8.230 nan 0.000 0.444 34 I N -0.574 119.864 120.570 -0.220 0.000 2.208 34 I HA -0.322 3.848 4.170 0.000 0.000 0.245 34 I C 2.438 178.142 176.117 -0.688 0.000 1.097 34 I CA 1.329 62.329 61.300 -0.500 0.000 1.363 34 I CB -0.285 37.445 38.000 -0.451 0.000 1.051 34 I HN 0.386 nan 8.210 nan 0.000 0.413 35 E N 0.878 120.861 120.200 -0.362 0.000 2.209 35 E HA -0.239 4.111 4.350 0.000 0.000 0.196 35 E C 1.922 178.395 176.600 -0.212 0.000 0.993 35 E CA 0.973 57.210 56.400 -0.272 0.000 0.819 35 E CB 0.157 29.774 29.700 -0.138 0.000 0.745 35 E HN 0.442 nan 8.360 nan 0.000 0.477 36 E N -0.008 120.104 120.200 -0.148 0.000 2.106 36 E HA -0.162 4.188 4.350 0.000 0.000 0.192 36 E C 1.854 178.504 176.600 0.083 0.000 0.984 36 E CA 1.289 57.689 56.400 0.001 0.000 0.806 36 E CB -0.238 29.512 29.700 0.083 0.000 0.750 36 E HN 0.651 nan 8.360 nan 0.000 0.458 37 W N -0.116 121.192 121.300 0.013 0.000 2.975 37 W HA 0.383 5.044 4.660 0.001 0.000 0.316 37 W C 0.530 177.108 176.519 0.098 0.000 1.131 37 W CA -0.440 56.954 57.345 0.082 0.000 1.624 37 W CB -0.209 29.311 29.460 0.100 0.000 1.038 37 W HN -0.127 nan 8.180 nan 0.000 0.571 41 N N 1.749 120.399 118.700 -0.083 0.000 2.961 41 N HA 0.182 4.922 4.740 0.000 0.000 0.245 41 N C -1.728 173.800 175.510 0.030 0.000 1.404 41 N CA -0.643 52.402 53.050 -0.008 0.000 0.880 41 N CB 1.673 40.151 38.487 -0.016 0.000 1.461 41 N HN 0.528 nan 8.380 nan 0.000 0.510 42 D N -0.214 120.257 120.400 0.119 0.000 2.957 42 D HA 0.166 4.806 4.640 0.000 0.000 0.352 42 D C -0.547 175.773 176.300 0.035 0.000 1.352 42 D CA -0.362 53.691 54.000 0.087 0.000 0.831 42 D CB -0.628 40.239 40.800 0.110 0.000 1.147 42 D HN 0.335 nan 8.370 nan 0.000 0.467 43 F N 1.618 121.325 119.950 -0.405 0.000 2.459 43 F HA 0.430 4.957 4.527 -0.000 0.000 0.346 43 F C -0.132 175.316 175.800 -0.585 0.000 1.128 43 F CA 0.192 57.622 58.000 -0.951 0.000 1.268 43 F CB 0.758 39.155 39.000 -1.004 0.000 1.161 43 F HN -0.228 nan 8.300 nan 0.000 0.583 44 K N 5.573 124.824 120.400 -1.915 0.000 2.535 44 K HA 0.342 4.662 4.320 0.000 0.000 0.251 44 K C -2.636 173.082 176.600 -1.471 0.000 0.942 44 K CA -1.716 53.734 56.287 -1.396 0.000 0.798 44 K CB 2.171 33.818 32.500 -1.422 0.000 1.267 44 K HN 0.177 nan 8.250 nan 0.000 0.434 45 P HA 0.121 nan 4.420 nan 0.000 0.232 45 P C -1.477 175.760 177.300 -0.104 0.000 1.738 45 P CA 0.030 63.017 63.100 -0.189 0.000 0.948 45 P CB 0.334 32.115 31.700 0.134 0.000 1.943 46 A N 0.492 123.192 122.820 -0.200 0.000 2.353 46 A HA 0.430 4.750 4.320 0.000 0.000 0.299 46 A C -0.231 177.381 177.584 0.046 0.000 1.089 46 A CA -0.657 51.349 52.037 -0.052 0.000 0.736 46 A CB 1.188 20.131 19.000 -0.094 0.000 1.195 46 A HN -0.009 nan 8.150 nan 0.000 0.447 47 V N 2.304 122.275 119.914 0.095 0.000 2.617 47 V HA 0.386 4.506 4.120 0.000 0.000 0.304 47 V C 1.623 177.788 176.094 0.119 0.000 1.040 47 V CA 1.993 64.370 62.300 0.129 0.000 1.149 47 V CB 0.353 32.246 31.823 0.117 0.000 0.914 47 V HN 2.084 nan 8.190 nan 0.000 0.487 48 G N 2.644 111.528 108.800 0.140 0.000 2.213 48 G HA2 -0.245 3.715 3.960 0.000 0.000 0.236 48 G HA3 -0.245 3.715 3.960 0.000 0.000 0.236 48 G C 0.362 175.336 174.900 0.124 0.000 0.991 48 G CA 0.254 45.422 45.100 0.114 0.000 0.629 48 G HN 0.976 nan 8.290 nan 0.000 0.517 49 H N 1.807 120.908 119.070 0.051 0.000 2.929 49 H HA 0.431 4.987 4.556 0.000 0.000 0.317 49 H C 0.340 175.758 175.328 0.151 0.000 1.031 49 H CA 0.159 56.231 56.048 0.040 0.000 1.466 49 H CB 0.344 30.059 29.762 -0.077 0.000 1.482 49 H HN 0.340 nan 8.280 nan 0.000 0.561 50 R N 5.259 125.539 120.500 -0.367 0.000 2.312 50 R HA 0.325 4.665 4.340 0.000 0.000 0.311 50 R C -0.764 175.337 176.300 -0.332 0.000 1.004 50 R CA -0.451 55.501 56.100 -0.246 0.000 0.902 50 R CB 0.921 31.112 30.300 -0.180 0.000 1.073 50 R HN 0.495 nan 8.270 nan 0.000 0.457 51 F N -0.858 118.912 119.950 -0.299 0.000 2.789 51 F HA 0.550 5.077 4.527 0.000 0.000 0.319 51 F C -1.415 174.303 175.800 -0.137 0.000 1.168 51 F CA -1.339 56.538 58.000 -0.205 0.000 0.934 51 F CB 1.506 40.461 39.000 -0.074 0.000 1.375 51 F HN 0.290 nan 8.300 nan 0.000 0.480 52 N N -0.042 118.631 118.700 -0.044 0.000 2.312 52 N HA 0.752 5.492 4.740 0.000 0.000 0.296 52 N C -1.778 173.691 175.510 -0.068 0.000 1.193 52 N CA -0.765 52.171 53.050 -0.190 0.000 0.773 52 N CB 2.810 41.209 38.487 -0.147 0.000 1.435 52 N HN 0.570 nan 8.380 nan 0.000 0.484 53 I N 0.971 121.405 120.570 -0.227 0.000 2.466 53 I HA 0.441 4.611 4.170 0.000 0.000 0.289 53 I C -0.658 175.280 176.117 -0.298 0.000 1.026 53 I CA -0.565 60.594 61.300 -0.235 0.000 1.078 53 I CB 1.632 39.412 38.000 -0.366 0.000 1.249 53 I HN 0.573 nan 8.210 nan 0.000 0.429 54 S N 4.335 119.874 115.700 -0.268 0.000 2.570 54 S HA 0.919 5.390 4.470 0.000 0.000 0.286 54 S C -0.671 173.720 174.600 -0.349 0.000 1.099 54 S CA -0.774 57.236 58.200 -0.317 0.000 0.913 54 S CB 2.299 65.346 63.200 -0.255 0.000 1.085 54 S HN 0.715 nan 8.310 nan 0.000 0.480 55 A N 0.768 123.279 122.820 -0.515 0.000 2.299 55 A HA 0.652 4.973 4.320 0.000 0.000 0.332 55 A C 0.411 177.705 177.584 -0.484 0.000 1.131 55 A CA -0.700 51.005 52.037 -0.554 0.000 0.844 55 A CB 0.357 18.788 19.000 -0.948 0.000 1.251 55 A HN 0.849 nan 8.150 nan 0.000 0.486 56 D N 0.604 120.850 120.400 -0.257 0.000 2.263 56 D HA -0.124 4.516 4.640 0.000 0.000 0.208 56 D C 1.376 177.654 176.300 -0.036 0.000 0.971 56 D CA 1.464 55.401 54.000 -0.105 0.000 0.867 56 D CB -0.022 40.782 40.800 0.006 0.000 0.929 56 D HN 0.845 nan 8.370 nan 0.000 0.492 57 W N -0.301 120.981 121.300 -0.030 0.000 3.256 57 W HA 0.360 5.019 4.660 -0.000 0.000 0.269 57 W C 0.835 177.333 176.519 -0.035 0.000 1.310 57 W CA 0.495 57.822 57.345 -0.030 0.000 1.673 57 W CB -0.141 29.302 29.460 -0.029 0.000 1.115 57 W HN 0.080 nan 8.180 nan 0.000 0.686 58 G N 0.462 109.093 108.800 -0.282 0.000 2.481 58 G HA2 -0.197 3.763 3.960 0.000 0.000 0.200 58 G HA3 -0.197 3.763 3.960 0.000 0.000 0.200 58 G C 0.744 175.347 174.900 -0.495 0.000 1.012 58 G CA -0.402 44.562 45.100 -0.227 0.000 0.676 58 G HN 0.575 nan 8.290 nan 0.000 0.488 59 G N -0.175 107.871 108.800 -1.257 0.000 2.474 59 G HA2 0.549 4.509 3.960 0.000 0.000 0.233 59 G HA3 0.549 4.509 3.960 0.000 0.000 0.233 59 G C -0.213 174.310 174.900 -0.629 0.000 1.278 59 G CA 0.955 45.421 45.100 -1.057 0.000 0.861 59 G HN 1.541 nan 8.290 nan 0.000 0.567 60 V N 3.618 123.316 119.914 -0.360 0.000 2.969 60 V HA 0.630 4.750 4.120 0.000 0.000 0.304 60 V C -0.785 175.154 176.094 -0.258 0.000 1.192 60 V CA -0.955 61.163 62.300 -0.304 0.000 0.962 60 V CB 1.780 33.458 31.823 -0.242 0.000 1.045 60 V HN 0.693 nan 8.190 nan 0.000 0.428 61 L N 4.432 125.456 121.223 -0.331 0.000 2.334 61 L HA 0.718 5.058 4.340 0.000 0.000 0.272 61 L C -0.967 175.701 176.870 -0.337 0.000 1.020 61 L CA -0.784 53.836 54.840 -0.367 0.000 0.812 61 L CB 1.964 43.639 42.059 -0.640 0.000 1.264 61 L HN 0.575 nan 8.230 nan 0.000 0.439 62 D N 1.242 121.475 120.400 -0.279 0.000 2.344 62 D HA 0.461 5.101 4.640 0.000 0.000 0.239 62 D C -0.980 175.136 176.300 -0.307 0.000 1.064 62 D CA -0.110 53.726 54.000 -0.273 0.000 0.829 62 D CB 1.818 42.519 40.800 -0.165 0.000 1.129 62 D HN 0.370 nan 8.370 nan 0.000 0.506 63 C N 1.180 120.166 119.300 -0.523 0.000 2.889 63 C HA 0.698 5.158 4.460 0.000 0.000 0.307 63 C C -0.080 174.639 174.990 -0.452 0.000 1.251 63 C CA -0.835 57.861 59.018 -0.536 0.000 1.593 63 C CB 2.389 29.541 27.740 -0.980 0.000 2.104 63 C HN 0.629 nan 8.230 nan 0.000 0.476 64 E N 0.408 120.571 120.200 -0.062 0.000 2.290 64 E HA 0.515 4.865 4.350 0.000 0.000 0.274 64 E C -1.514 175.305 176.600 0.364 0.000 0.889 64 E CA -0.333 56.143 56.400 0.125 0.000 0.760 64 E CB 1.853 31.598 29.700 0.076 0.000 1.206 64 E HN 0.516 nan 8.360 nan 0.000 0.419 65 V N 6.277 126.460 119.914 0.449 0.000 2.479 65 V HA 0.025 4.145 4.120 0.000 0.000 0.281 65 V C 1.207 177.495 176.094 0.323 0.000 1.031 65 V CA 0.437 63.023 62.300 0.476 0.000 1.038 65 V CB 0.634 32.660 31.823 0.337 0.000 0.981 65 V HN 0.776 nan 8.190 nan 0.000 0.478 66 L N 3.858 125.276 121.223 0.325 0.000 2.316 66 L HA 0.489 4.829 4.340 0.000 0.000 0.207 66 L C 0.944 177.932 176.870 0.196 0.000 1.070 66 L CA 0.832 55.803 54.840 0.218 0.000 0.820 66 L CB 0.074 42.243 42.059 0.183 0.000 0.992 66 L HN 0.738 nan 8.230 nan 0.000 0.466 67 A N -0.255 122.709 122.820 0.239 0.000 2.520 67 A HA 0.684 5.004 4.320 0.000 0.000 0.298 67 A C -1.364 176.397 177.584 0.294 0.000 1.051 67 A CA -0.330 51.838 52.037 0.219 0.000 0.690 67 A CB 1.935 21.040 19.000 0.174 0.000 1.281 67 A HN -0.178 nan 8.150 nan 0.000 0.402 68 V N 1.745 121.826 119.914 0.279 0.000 2.462 68 V HA 0.525 4.645 4.120 0.000 0.000 0.288 68 V C -0.902 175.362 176.094 0.284 0.000 1.020 68 V CA -0.256 62.276 62.300 0.386 0.000 0.857 68 V CB 1.451 33.491 31.823 0.362 0.000 1.013 68 V HN 0.911 nan 8.190 nan 0.000 0.431 69 E N 5.755 126.123 120.200 0.280 0.000 2.437 69 E HA 0.459 4.809 4.350 0.000 0.000 0.238 69 E C -2.828 173.593 176.600 -0.298 0.000 0.969 69 E CA -2.196 54.226 56.400 0.037 0.000 0.759 69 E CB 1.805 31.536 29.700 0.053 0.000 1.283 69 E HN 0.363 nan 8.360 nan 0.000 0.416 70 P HA -0.163 nan 4.420 nan 0.000 0.257 70 P C -0.475 176.120 177.300 -1.175 0.000 1.144 70 P CA 1.022 63.371 63.100 -1.252 0.000 0.761 70 P CB 0.063 31.408 31.700 -0.591 0.000 0.734 71 N N 0.533 118.196 118.700 -1.727 0.000 2.815 71 N HA -0.268 4.472 4.740 0.000 0.000 0.247 71 N C 0.608 176.008 175.510 -0.183 0.000 1.030 71 N CA 1.151 53.873 53.050 -0.547 0.000 0.881 71 N CB -0.691 37.585 38.487 -0.351 0.000 1.134 71 N HN 0.526 nan 8.380 nan 0.000 0.582 72 K N -1.330 118.964 120.400 -0.177 0.000 2.625 72 K HA 0.180 4.500 4.320 0.000 0.000 0.202 72 K C -0.133 176.582 176.600 0.191 0.000 1.412 72 K CA 0.736 57.039 56.287 0.027 0.000 0.989 72 K CB 0.825 33.306 32.500 -0.032 0.000 1.682 72 K HN -0.045 nan 8.250 nan 0.000 0.496 73 T N 1.529 116.246 114.554 0.273 0.000 2.912 73 T HA 0.553 4.903 4.350 0.000 0.000 0.299 73 T C -1.804 173.210 174.700 0.523 0.000 1.052 73 T CA -0.596 61.707 62.100 0.339 0.000 0.996 73 T CB 2.188 71.176 68.868 0.199 0.000 1.070 73 T HN -0.012 nan 8.240 nan 0.000 0.465 74 L N 2.235 123.718 121.223 0.434 0.000 2.470 74 L HA 0.819 5.159 4.340 0.000 0.000 0.268 74 L C -0.974 176.092 176.870 0.325 0.000 0.964 74 L CA -0.059 55.029 54.840 0.414 0.000 0.839 74 L CB 2.098 44.313 42.059 0.259 0.000 1.276 74 L HN 0.680 nan 8.230 nan 0.000 0.403 75 S N 3.799 119.686 115.700 0.311 0.000 2.548 75 S HA 0.888 5.358 4.470 0.000 0.000 0.276 75 S C -1.670 173.132 174.600 0.337 0.000 1.129 75 S CA -0.328 57.965 58.200 0.154 0.000 0.931 75 S CB 0.958 64.219 63.200 0.102 0.000 1.068 75 S HN 0.637 nan 8.310 nan 0.000 0.480 76 Y N -0.449 120.028 120.300 0.295 0.000 2.609 76 Y HA 0.657 5.207 4.550 -0.000 0.000 0.336 76 Y C -0.011 176.049 175.900 0.265 0.000 1.129 76 Y CA -1.129 57.177 58.100 0.343 0.000 1.040 76 Y CB 0.279 39.085 38.460 0.578 0.000 1.310 76 Y HN 0.595 nan 8.280 nan 0.000 0.460 77 T N -1.386 113.411 114.554 0.404 0.000 2.860 77 T HA 0.165 4.515 4.350 0.000 0.000 0.299 77 T C -0.918 174.033 174.700 0.418 0.000 1.045 77 T CA -0.281 61.986 62.100 0.278 0.000 1.071 77 T CB 1.219 70.177 68.868 0.151 0.000 0.985 77 T HN 0.898 nan 8.240 nan 0.000 0.537 78 W N 3.280 124.628 121.300 0.081 0.000 2.451 78 W HA 0.338 4.998 4.660 0.000 0.000 0.285 78 W C -1.677 174.857 176.519 0.025 0.000 1.024 78 W CA -0.811 56.587 57.345 0.088 0.000 1.421 78 W CB 0.646 30.190 29.460 0.141 0.000 1.319 78 W HN 0.744 nan 8.180 nan 0.000 0.366 79 N N 3.741 122.503 118.700 0.102 0.000 2.381 79 N HA 0.692 5.432 4.740 0.000 0.000 0.294 79 N C -1.577 173.932 175.510 -0.001 0.000 1.216 79 N CA -0.685 52.408 53.050 0.071 0.000 0.803 79 N CB 2.620 41.131 38.487 0.041 0.000 1.372 79 N HN 0.466 nan 8.380 nan 0.000 0.500 80 L N 0.250 121.505 121.223 0.053 0.000 2.580 80 L HA 0.638 4.978 4.340 0.000 0.000 0.266 80 L C -1.184 175.747 176.870 0.102 0.000 0.955 80 L CA -0.571 54.301 54.840 0.052 0.000 0.886 80 L CB 1.375 43.482 42.059 0.081 0.000 1.263 80 L HN 0.693 nan 8.230 nan 0.000 0.406 81 A N 3.924 126.790 122.820 0.078 0.000 2.366 81 A HA 0.603 4.923 4.320 0.000 0.000 0.272 81 A C -0.933 176.748 177.584 0.163 0.000 1.135 81 A CA -0.022 52.072 52.037 0.095 0.000 0.804 81 A CB 0.227 19.250 19.000 0.038 0.000 1.064 81 A HN 0.807 nan 8.150 nan 0.000 0.499 82 H N 1.620 120.737 119.070 0.078 0.000 3.038 82 H HA 0.135 4.691 4.556 -0.000 0.000 0.362 82 H C 0.733 176.121 175.328 0.100 0.000 1.167 82 H CA 0.120 56.227 56.048 0.098 0.000 1.197 82 H CB 1.740 31.600 29.762 0.164 0.000 1.840 82 H HN 0.909 nan 8.280 nan 0.000 0.540 83 Q N 1.798 121.512 119.800 -0.144 0.000 2.135 83 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 83 Q C -0.020 176.098 176.000 0.196 0.000 0.981 83 Q CA 1.257 57.064 55.803 0.007 0.000 0.856 83 Q CB 0.144 28.832 28.738 -0.083 0.000 0.902 83 Q HN 0.307 nan 8.270 nan 0.000 0.425 84 D N 2.328 123.034 120.400 0.510 0.000 2.339 84 D HA 0.059 4.699 4.640 0.000 0.000 0.256 84 D C -1.487 174.969 176.300 0.261 0.000 1.214 84 D CA -2.362 51.877 54.000 0.399 0.000 0.877 84 D CB 1.471 42.585 40.800 0.523 0.000 1.111 84 D HN 0.035 nan 8.370 nan 0.000 0.478 85 P HA -0.180 nan 4.420 nan 0.000 0.218 85 P C 0.948 178.257 177.300 0.014 0.000 1.146 85 P CA 0.879 64.023 63.100 0.074 0.000 0.813 85 P CB 0.218 31.944 31.700 0.043 0.000 0.778 86 A N -1.159 121.604 122.820 -0.095 0.000 2.015 86 A HA -0.083 4.238 4.320 0.000 0.000 0.219 86 A C 1.678 179.042 177.584 -0.367 0.000 1.163 86 A CA 1.130 52.991 52.037 -0.293 0.000 0.646 86 A CB -1.284 17.401 19.000 -0.525 0.000 0.806 86 A HN 0.121 nan 8.150 nan 0.000 0.448 87 F N -0.634 119.313 119.950 -0.005 0.000 2.731 87 F HA 0.193 4.720 4.527 0.000 0.000 0.298 87 F C 0.422 176.255 175.800 0.054 0.000 1.106 87 F CA -0.805 57.160 58.000 -0.058 0.000 1.329 87 F CB -0.016 38.737 39.000 -0.411 0.000 1.100 87 F HN 0.084 nan 8.300 nan 0.000 0.592 88 D N 1.903 122.453 120.400 0.250 0.000 2.385 88 D HA 0.111 4.751 4.640 0.000 0.000 0.260 88 D C -0.586 175.813 176.300 0.164 0.000 1.326 88 D CA 0.205 54.334 54.000 0.214 0.000 1.023 88 D CB 0.053 40.955 40.800 0.170 0.000 1.083 88 D HN -0.059 nan 8.370 nan 0.000 0.517 89 L N 4.527 125.857 121.223 0.178 0.000 2.275 89 L HA 0.492 4.832 4.340 0.000 0.000 0.288 89 L C -0.791 176.146 176.870 0.112 0.000 1.046 89 L CA -0.235 54.702 54.840 0.161 0.000 0.805 89 L CB 0.832 43.032 42.059 0.235 0.000 1.193 89 L HN 0.205 nan 8.230 nan 0.000 0.426 90 R N 3.931 124.467 120.500 0.060 0.000 2.467 90 R HA 0.519 4.859 4.340 0.000 0.000 0.299 90 R C -1.000 175.283 176.300 -0.029 0.000 1.120 90 R CA -0.348 55.774 56.100 0.036 0.000 0.940 90 R CB 1.335 31.652 30.300 0.028 0.000 1.161 90 R HN 0.825 nan 8.270 nan 0.000 0.506 91 S N -0.032 115.662 115.700 -0.009 0.000 2.697 91 S HA 0.710 5.180 4.470 0.000 0.000 0.289 91 S C -0.629 173.954 174.600 -0.028 0.000 1.149 91 S CA -0.728 57.398 58.200 -0.124 0.000 0.850 91 S CB 2.302 65.300 63.200 -0.336 0.000 1.151 91 S HN 0.087 nan 8.310 nan 0.000 0.491 92 V N 1.148 120.997 119.914 -0.108 0.000 2.588 92 V HA 0.616 4.736 4.120 0.000 0.000 0.304 92 V C -0.914 175.059 176.094 -0.202 0.000 1.042 92 V CA -0.640 61.616 62.300 -0.074 0.000 0.877 92 V CB 1.726 33.513 31.823 -0.060 0.000 0.996 92 V HN 0.823 nan 8.190 nan 0.000 0.425 93 V N 3.620 123.380 119.914 -0.257 0.000 2.417 93 V HA 0.601 4.721 4.120 0.000 0.000 0.291 93 V C 0.006 175.736 176.094 -0.606 0.000 1.024 93 V CA -0.167 61.807 62.300 -0.543 0.000 0.861 93 V CB 2.044 33.487 31.823 -0.633 0.000 0.985 93 V HN 0.974 nan 8.190 nan 0.000 0.436 94 T N 5.599 119.774 114.554 -0.632 0.000 2.881 94 T HA 0.603 4.953 4.350 0.000 0.000 0.291 94 T C -0.837 173.557 174.700 -0.510 0.000 0.990 94 T CA -0.196 61.647 62.100 -0.428 0.000 0.976 94 T CB 0.752 69.500 68.868 -0.201 0.000 0.970 94 T HN 0.254 nan 8.240 nan 0.000 0.438 95 F N 2.062 121.951 119.950 -0.101 0.000 2.415 95 F HA 0.497 5.024 4.527 -0.000 0.000 0.348 95 F C 0.965 176.770 175.800 0.009 0.000 1.119 95 F CA -0.661 57.299 58.000 -0.066 0.000 1.069 95 F CB 1.548 40.521 39.000 -0.046 0.000 1.124 95 F HN 0.332 nan 8.300 nan 0.000 0.472 96 T N 5.265 119.913 114.554 0.157 0.000 2.815 96 T HA 0.560 4.910 4.350 0.000 0.000 0.289 96 T C -0.662 174.115 174.700 0.128 0.000 1.000 96 T CA -0.524 61.656 62.100 0.133 0.000 0.958 96 T CB 0.787 69.702 68.868 0.079 0.000 0.944 96 T HN 0.124 nan 8.240 nan 0.000 0.442 97 L N 3.398 124.707 121.223 0.142 0.000 2.282 97 L HA 0.531 4.871 4.340 0.000 0.000 0.288 97 L C 0.510 177.434 176.870 0.090 0.000 1.033 97 L CA -0.111 54.795 54.840 0.110 0.000 0.807 97 L CB 1.485 43.626 42.059 0.137 0.000 1.209 97 L HN 0.601 nan 8.230 nan 0.000 0.423 98 T N 4.314 118.927 114.554 0.099 0.000 2.833 98 T HA 0.404 4.755 4.350 0.000 0.000 0.297 98 T C -2.558 172.177 174.700 0.059 0.000 1.015 98 T CA -1.300 60.843 62.100 0.070 0.000 0.963 98 T CB 1.482 70.386 68.868 0.061 0.000 0.955 98 T HN 0.207 nan 8.240 nan 0.000 0.449 99 P HA 0.197 nan 4.420 nan 0.000 0.265 99 P C -0.063 177.246 177.300 0.015 0.000 1.193 99 P CA 0.033 63.144 63.100 0.019 0.000 0.765 99 P CB 0.468 32.170 31.700 0.004 0.000 0.823 100 T N -0.214 114.350 114.554 0.015 0.000 2.865 100 T HA 0.482 4.832 4.350 0.000 0.000 0.294 100 T C -2.201 172.499 174.700 -0.001 0.000 1.119 100 T CA -2.101 60.004 62.100 0.008 0.000 1.007 100 T CB 1.071 69.952 68.868 0.021 0.000 1.225 100 T HN -0.015 nan 8.240 nan 0.000 0.515 101 P HA -0.053 nan 4.420 nan 0.000 0.216 101 P C 1.469 178.760 177.300 -0.015 0.000 1.153 101 P CA 1.243 64.337 63.100 -0.010 0.000 0.858 101 P CB 0.030 31.724 31.700 -0.011 0.000 0.789 102 T N -3.198 111.346 114.554 -0.017 0.000 3.065 102 T HA 0.395 4.745 4.350 0.000 0.000 0.252 102 T C 0.845 175.520 174.700 -0.042 0.000 1.099 102 T CA 0.933 63.014 62.100 -0.032 0.000 1.063 102 T CB -0.277 68.570 68.868 -0.034 0.000 0.948 102 T HN 0.238 nan 8.240 nan 0.000 0.506 103 G N -0.065 108.722 108.800 -0.021 0.000 2.570 103 G HA2 0.314 4.274 3.960 0.000 0.000 0.072 103 G HA3 0.314 4.274 3.960 0.000 0.000 0.072 103 G C -1.129 173.776 174.900 0.009 0.000 1.030 103 G CA 0.065 45.156 45.100 -0.015 0.000 1.277 103 G HN 0.328 nan 8.290 nan 0.000 0.559 104 T N 0.782 115.343 114.554 0.011 0.000 2.952 104 T HA 0.530 4.880 4.350 0.000 0.000 0.305 104 T C -1.423 173.287 174.700 0.016 0.000 1.064 104 T CA -0.490 61.624 62.100 0.023 0.000 1.008 104 T CB 1.758 70.634 68.868 0.013 0.000 1.078 104 T HN 0.659 nan 8.240 nan 0.000 0.459 105 H N 3.126 122.173 119.070 -0.038 0.000 2.604 105 H HA 0.533 5.089 4.556 0.000 0.000 0.306 105 H C -1.293 173.996 175.328 -0.065 0.000 1.075 105 H CA -0.595 55.422 56.048 -0.051 0.000 1.357 105 H CB 0.915 30.655 29.762 -0.036 0.000 1.426 105 H HN 0.375 nan 8.280 nan 0.000 0.470 106 L N 6.156 127.100 121.223 -0.465 0.000 2.322 106 L HA 0.435 4.775 4.340 0.000 0.000 0.281 106 L C -0.367 176.276 176.870 -0.377 0.000 1.014 106 L CA -0.418 54.219 54.840 -0.338 0.000 0.815 106 L CB 1.211 43.011 42.059 -0.431 0.000 1.247 106 L HN 0.725 nan 8.230 nan 0.000 0.421 110 Q N 2.974 122.598 119.800 -0.292 0.000 2.348 110 Q HA 0.546 4.886 4.340 0.000 0.000 0.265 110 Q C -1.372 174.565 176.000 -0.106 0.000 0.998 110 Q CA -0.420 55.230 55.803 -0.255 0.000 0.831 110 Q CB 1.578 30.199 28.738 -0.196 0.000 1.251 110 Q HN 0.441 nan 8.270 nan 0.000 0.456 111 S N 1.620 117.211 115.700 -0.181 0.000 2.621 111 S HA 0.834 5.304 4.470 0.000 0.000 0.302 111 S C 0.357 174.810 174.600 -0.246 0.000 1.093 111 S CA 0.030 58.156 58.200 -0.124 0.000 1.017 111 S CB 1.755 64.913 63.200 -0.071 0.000 1.077 111 S HN 0.984 nan 8.310 nan 0.000 0.517 112 G N 0.409 109.112 108.800 -0.162 0.000 2.205 112 G HA2 -0.168 3.792 3.960 0.000 0.000 0.180 112 G HA3 -0.168 3.792 3.960 0.000 0.000 0.180 112 G C -0.232 174.582 174.900 -0.145 0.000 1.004 112 G CA -0.799 44.200 45.100 -0.168 0.000 0.670 112 G HN 0.481 nan 8.290 nan 0.000 0.496 113 F N 2.568 122.566 119.950 0.080 0.000 2.538 113 F HA 0.533 5.060 4.527 -0.000 0.000 0.371 113 F C 1.483 177.305 175.800 0.037 0.000 1.087 113 F CA 0.097 58.154 58.000 0.094 0.000 1.250 113 F CB 0.526 39.637 39.000 0.184 0.000 1.110 113 F HN 0.006 nan 8.300 nan 0.000 0.570 114 R N 4.803 125.427 120.500 0.206 0.000 2.643 114 R HA 0.266 4.606 4.340 0.000 0.000 0.272 114 R C -1.491 174.840 176.300 0.051 0.000 0.995 114 R CA -1.676 54.480 56.100 0.093 0.000 1.032 114 R CB 0.623 30.961 30.300 0.063 0.000 1.126 114 R HN 0.309 nan 8.270 nan 0.000 0.505 115 P HA -0.193 nan 4.420 nan 0.000 0.219 115 P C 0.186 177.462 177.300 -0.040 0.000 1.146 115 P CA 1.441 64.515 63.100 -0.043 0.000 0.808 115 P CB 0.134 31.809 31.700 -0.041 0.000 0.779 116 D N -0.871 119.516 120.400 -0.022 0.000 2.328 116 D HA -0.071 4.569 4.640 0.000 0.000 0.226 116 D C 0.780 177.050 176.300 -0.050 0.000 1.066 116 D CA 0.244 54.219 54.000 -0.041 0.000 0.861 116 D CB -0.635 40.141 40.800 -0.040 0.000 0.912 116 D HN 0.268 nan 8.370 nan 0.000 0.521 117 Q N 0.225 120.025 119.800 -0.001 0.000 2.404 117 Q HA 0.262 4.603 4.340 0.000 0.000 0.368 117 Q C 0.886 176.914 176.000 0.046 0.000 0.939 117 Q CA -0.445 55.381 55.803 0.038 0.000 1.099 117 Q CB 1.044 29.886 28.738 0.173 0.000 1.284 117 Q HN -0.060 nan 8.270 nan 0.000 0.421 118 R N 1.361 121.853 120.500 -0.012 0.000 2.105 118 R HA -0.182 4.158 4.340 0.000 0.000 0.239 118 R C 2.047 178.370 176.300 0.038 0.000 1.135 118 R CA 1.671 57.773 56.100 0.003 0.000 0.967 118 R CB 0.022 30.307 30.300 -0.025 0.000 0.861 118 R HN 0.176 nan 8.270 nan 0.000 0.442 119 R N 0.375 120.881 120.500 0.010 0.000 2.080 119 R HA -0.008 4.332 4.340 0.000 0.000 0.236 119 R C 1.947 178.285 176.300 0.063 0.000 1.137 119 R CA 2.281 58.401 56.100 0.034 0.000 0.943 119 R CB -1.157 29.163 30.300 0.032 0.000 0.846 119 R HN 0.276 nan 8.270 nan 0.000 0.431 120 A N -0.569 122.318 122.820 0.113 0.000 1.902 120 A HA -0.187 4.133 4.320 0.000 0.000 0.217 120 A C 2.270 179.775 177.584 -0.132 0.000 1.181 120 A CA 1.567 53.713 52.037 0.180 0.000 0.623 120 A CB -1.112 18.149 19.000 0.435 0.000 0.818 120 A HN 0.610 nan 8.150 nan 0.000 0.443 121 Y N 0.822 120.822 120.300 -0.500 0.000 2.165 121 Y HA -0.118 4.432 4.550 -0.000 0.000 0.286 121 Y C 2.421 178.054 175.900 -0.445 0.000 1.155 121 Y CA 1.673 59.234 58.100 -0.899 0.000 1.164 121 Y CB -0.690 37.442 38.460 -0.547 0.000 0.978 121 Y HN 0.220 nan 8.280 nan 0.000 0.513 122 G N -0.863 107.828 108.800 -0.181 0.000 2.394 122 G HA2 -0.169 3.792 3.960 0.000 0.000 0.215 122 G HA3 -0.169 3.792 3.960 0.000 0.000 0.215 122 G C 1.883 176.686 174.900 -0.163 0.000 1.165 122 G CA 0.588 45.592 45.100 -0.161 0.000 0.784 122 G HN 0.597 nan 8.290 nan 0.000 0.535 123 G N 1.059 109.801 108.800 -0.097 0.000 2.432 123 G HA2 0.057 4.017 3.960 0.000 0.000 0.219 123 G HA3 0.057 4.017 3.960 0.000 0.000 0.219 123 G C 1.988 176.844 174.900 -0.075 0.000 1.135 123 G CA 1.521 46.588 45.100 -0.054 0.000 0.767 123 G HN 0.619 nan 8.290 nan 0.000 0.550 124 A N 0.260 123.025 122.820 -0.092 0.000 1.873 124 A HA 0.145 4.465 4.320 0.000 0.000 0.215 124 A C 1.676 179.280 177.584 0.033 0.000 1.186 124 A CA 1.064 53.119 52.037 0.030 0.000 0.616 124 A CB -0.197 18.856 19.000 0.087 0.000 0.823 124 A HN 0.347 nan 8.150 nan 0.000 0.442 128 W N 1.791 122.976 121.300 -0.191 0.000 2.363 128 W HA 0.128 4.788 4.660 0.001 0.000 0.296 128 W C -0.471 175.868 176.519 -0.299 0.000 1.212 128 W CA 1.907 59.128 57.345 -0.208 0.000 1.260 128 W CB -0.645 28.662 29.460 -0.254 0.000 1.131 128 W HN 0.279 nan 8.180 nan 0.000 0.530 129 P HA -0.215 nan 4.420 nan 0.000 0.216 129 P C 1.119 178.465 177.300 0.077 0.000 1.153 129 P CA 1.993 65.165 63.100 0.120 0.000 0.848 129 P CB -0.121 31.622 31.700 0.071 0.000 0.787 130 Q N -2.039 117.716 119.800 -0.075 0.000 2.119 130 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 130 Q C 1.877 177.883 176.000 0.010 0.000 0.972 130 Q CA 1.176 56.921 55.803 -0.097 0.000 0.847 130 Q CB -0.536 28.047 28.738 -0.259 0.000 0.903 130 Q HN 0.223 nan 8.270 nan 0.000 0.433 131 F N -0.263 119.719 119.950 0.054 0.000 2.102 131 F HA -0.170 4.356 4.527 -0.000 0.000 0.298 131 F C 1.889 177.909 175.800 0.365 0.000 1.105 131 F CA 0.834 58.954 58.000 0.199 0.000 1.239 131 F CB -0.603 38.461 39.000 0.106 0.000 0.991 131 F HN 0.043 nan 8.300 nan 0.000 0.474 132 F N 0.342 120.557 119.950 0.442 0.000 2.365 132 F HA -0.105 4.423 4.527 0.001 0.000 0.300 132 F C 2.331 178.191 175.800 0.100 0.000 1.090 132 F CA 0.900 59.006 58.000 0.176 0.000 1.408 132 F CB -1.261 37.825 39.000 0.143 0.000 1.060 132 F HN 0.029 nan 8.300 nan 0.000 0.534 133 E N 0.889 121.271 120.200 0.303 0.000 2.072 133 E HA -0.156 4.194 4.350 0.000 0.000 0.191 133 E C 1.988 178.693 176.600 0.176 0.000 0.985 133 E CA 1.464 57.975 56.400 0.184 0.000 0.801 133 E CB -0.121 29.656 29.700 0.129 0.000 0.750 133 E HN 0.241 nan 8.360 nan 0.000 0.452 134 K N -0.246 120.299 120.400 0.241 0.000 2.155 134 K HA -0.081 4.239 4.320 0.000 0.000 0.203 134 K C 2.059 178.802 176.600 0.238 0.000 1.052 134 K CA 0.893 57.331 56.287 0.251 0.000 0.948 134 K CB -0.155 32.545 32.500 0.333 0.000 0.728 134 K HN 0.146 nan 8.250 nan 0.000 0.448 135 L N 2.004 123.350 121.223 0.205 0.000 2.027 135 L HA -0.135 4.205 4.340 0.000 0.000 0.206 135 L C 1.731 178.535 176.870 -0.110 0.000 1.074 135 L CA 1.843 56.610 54.840 -0.122 0.000 0.745 135 L CB -0.298 41.444 42.059 -0.528 0.000 0.898 135 L HN 0.092 nan 8.230 nan 0.000 0.433 136 E N -0.937 119.245 120.200 -0.029 0.000 2.153 136 E HA -0.245 4.105 4.350 0.000 0.000 0.194 136 E C 2.157 178.767 176.600 0.016 0.000 0.988 136 E CA 1.199 57.592 56.400 -0.013 0.000 0.811 136 E CB -0.084 29.635 29.700 0.032 0.000 0.746 136 E HN 0.656 nan 8.360 nan 0.000 0.466 137 Q N 0.264 120.091 119.800 0.045 0.000 2.079 137 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 137 Q C 2.288 178.306 176.000 0.029 0.000 0.974 137 Q CA 0.816 56.651 55.803 0.053 0.000 0.840 137 Q CB -0.074 28.710 28.738 0.076 0.000 0.898 137 Q HN 0.184 nan 8.270 nan 0.000 0.430 138 L N 0.671 121.910 121.223 0.026 0.000 1.989 138 L HA -0.208 4.132 4.340 0.000 0.000 0.211 138 L C 1.912 178.740 176.870 -0.071 0.000 1.071 138 L CA 1.747 56.593 54.840 0.009 0.000 0.749 138 L CB -0.513 41.574 42.059 0.047 0.000 0.890 138 L HN 0.210 nan 8.230 nan 0.000 0.431 139 L N -0.637 120.482 121.223 -0.174 0.000 2.017 139 L HA -0.218 4.123 4.340 0.000 0.000 0.208 139 L C 2.268 178.928 176.870 -0.350 0.000 1.073 139 L CA 1.437 56.025 54.840 -0.420 0.000 0.745 139 L CB -0.926 40.709 42.059 -0.707 0.000 0.894 139 L HN 0.291 nan 8.230 nan 0.000 0.432 140 D N -0.022 120.348 120.400 -0.050 0.000 2.221 140 D HA -0.152 4.488 4.640 0.000 0.000 0.204 140 D C 2.254 178.607 176.300 0.089 0.000 0.982 140 D CA 0.901 54.999 54.000 0.164 0.000 0.857 140 D CB -0.154 40.735 40.800 0.147 0.000 0.934 140 D HN 0.252 nan 8.370 nan 0.000 0.475 141 R N 0.028 120.548 120.500 0.033 0.000 2.241 141 R HA -0.064 4.276 4.340 0.000 0.000 0.224 141 R C 2.010 178.331 176.300 0.035 0.000 1.101 141 R CA 1.360 57.480 56.100 0.034 0.000 0.995 141 R CB -0.298 30.017 30.300 0.025 0.000 0.870 141 R HN 0.286 nan 8.270 nan 0.000 0.463 142 T N -1.821 112.750 114.554 0.029 0.000 3.113 142 T HA -0.009 4.341 4.350 0.000 0.000 0.256 142 T C 0.458 175.201 174.700 0.072 0.000 1.131 142 T CA 0.024 62.148 62.100 0.039 0.000 1.074 142 T CB 0.007 68.884 68.868 0.014 0.000 0.944 142 T HN -0.079 nan 8.240 nan 0.000 0.516 143 D N 1.561 122.021 120.400 0.100 0.000 2.372 143 D HA 0.372 5.012 4.640 0.000 0.000 0.243 143 D C 0.541 176.872 176.300 0.051 0.000 1.121 143 D CA -0.504 53.548 54.000 0.086 0.000 0.898 143 D CB 0.818 41.670 40.800 0.087 0.000 1.202 143 D HN 0.100 nan 8.370 nan 0.000 0.428 144 L N 0.000 121.245 121.223 0.037 0.000 2.949 144 L HA 0.000 4.340 4.340 0.000 0.000 0.249 144 L CA 0.000 54.856 54.840 0.027 0.000 0.813 144 L CB 0.000 42.071 42.059 0.021 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502