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 3hsj_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLAAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.450 174.700 -0.417 0.000 1.109 1 T CA 0.000 61.902 62.100 -0.330 0.000 1.349 1 T CB 0.000 68.556 68.868 -0.520 0.000 0.612 2 V N 2.223 121.893 119.914 -0.407 0.000 2.385 2 V HA 0.712 6.480 4.120 2.746 0.000 0.269 2 V C 0.537 176.290 176.094 -0.569 0.000 1.043 2 V CA -0.461 61.555 62.300 -0.473 0.000 0.906 2 V CB 0.780 32.351 31.823 -0.420 0.000 0.995 2 V HN 1.115 nan 8.190 nan 0.000 0.467 3 A N 5.135 127.626 122.820 -0.549 0.000 2.312 3 A HA 0.811 6.779 4.320 2.746 0.000 0.326 3 A C -1.216 176.128 177.584 -0.400 0.000 1.172 3 A CA -0.441 51.381 52.037 -0.358 0.000 0.821 3 A CB 0.611 19.526 19.000 -0.141 0.000 1.166 3 A HN 0.705 nan 8.150 nan 0.000 0.493 4 Y N 1.397 121.683 120.300 -0.023 0.000 2.328 4 Y HA 0.563 6.767 4.550 2.757 0.000 0.337 4 Y C 0.007 175.928 175.900 0.034 0.000 0.966 4 Y CA -0.253 57.841 58.100 -0.010 0.000 1.136 4 Y CB 1.548 39.986 38.460 -0.036 0.000 1.170 4 Y HN 0.476 nan 8.280 nan 0.000 0.470 5 I N 3.160 123.830 120.570 0.166 0.000 2.433 5 I HA 0.584 6.402 4.170 2.746 0.000 0.292 5 I C -0.321 175.875 176.117 0.132 0.000 1.001 5 I CA -1.038 60.343 61.300 0.134 0.000 1.119 5 I CB 1.717 39.776 38.000 0.098 0.000 1.289 5 I HN 0.666 nan 8.210 nan 0.000 0.438 6 A N 7.595 130.485 122.820 0.117 0.000 2.320 6 A HA 0.666 6.633 4.320 2.746 0.000 0.287 6 A C -0.625 177.037 177.584 0.131 0.000 1.181 6 A CA -0.230 51.879 52.037 0.119 0.000 0.831 6 A CB 0.526 19.573 19.000 0.079 0.000 1.102 6 A HN 0.749 nan 8.150 nan 0.000 0.513 7 I N 2.065 122.712 120.570 0.128 0.000 2.569 7 I HA 0.806 6.624 4.170 2.746 0.000 0.296 7 I C 0.148 176.279 176.117 0.023 0.000 1.028 7 I CA -0.136 61.207 61.300 0.071 0.000 1.082 7 I CB 2.125 40.148 38.000 0.038 0.000 1.264 7 I HN 0.784 nan 8.210 nan 0.000 0.429 8 G N 3.541 112.299 108.800 -0.070 0.000 2.576 8 G HA2 0.558 6.165 3.960 2.746 0.000 0.290 8 G HA3 0.558 6.165 3.960 2.746 0.000 0.290 8 G C -2.018 172.594 174.900 -0.480 0.000 1.442 8 G CA -0.383 44.508 45.100 -0.350 0.000 0.792 8 G HN 0.673 nan 8.290 nan 0.000 0.491 9 S N -1.209 113.971 115.700 -0.867 0.000 2.565 9 S HA 0.573 6.691 4.470 2.746 0.000 0.269 9 S C -0.631 173.616 174.600 -0.588 0.000 1.153 9 S CA -0.529 57.337 58.200 -0.556 0.000 0.835 9 S CB 1.984 64.952 63.200 -0.386 0.000 1.122 9 S HN 0.623 nan 8.310 nan 0.000 0.462 10 N N 1.410 119.989 118.700 -0.202 0.000 2.159 10 N HA 0.286 6.674 4.740 2.746 0.000 0.217 10 N C -0.392 175.103 175.510 -0.024 0.000 1.223 10 N CA -0.108 52.926 53.050 -0.026 0.000 0.896 10 N CB 0.301 38.882 38.487 0.156 0.000 1.064 10 N HN 0.643 nan 8.380 nan 0.000 0.518 11 L N 0.362 121.539 121.223 -0.077 0.000 2.312 11 L HA 0.633 6.621 4.340 2.746 0.000 0.281 11 L C 1.021 177.863 176.870 -0.046 0.000 1.070 11 L CA 0.162 54.972 54.840 -0.049 0.000 0.805 11 L CB 0.870 42.895 42.059 -0.057 0.000 1.174 11 L HN 0.206 nan 8.230 nan 0.000 0.434 12 A N 3.494 126.305 122.820 -0.016 0.000 5.251 12 A HA -0.307 5.660 4.320 2.746 0.000 0.334 12 A C 0.657 178.245 177.584 0.006 0.000 1.764 12 A CA 1.597 53.630 52.037 -0.007 0.000 0.708 12 A CB -2.119 16.869 19.000 -0.020 0.000 1.420 12 A HN 0.856 nan 8.150 nan 0.000 0.394 13 S N 2.433 118.126 115.700 -0.011 0.000 2.466 13 S HA 0.500 6.617 4.470 2.746 0.000 0.313 13 S C -1.511 173.037 174.600 -0.088 0.000 1.078 13 S CA -0.482 57.717 58.200 -0.003 0.000 1.115 13 S CB 1.376 64.580 63.200 0.006 0.000 1.006 13 S HN 0.561 nan 8.310 nan 0.000 0.487 14 P HA -0.200 nan 4.420 nan 0.000 0.218 14 P C 1.117 178.138 177.300 -0.465 0.000 1.152 14 P CA 1.303 64.158 63.100 -0.407 0.000 0.857 14 P CB 0.120 31.361 31.700 -0.764 0.000 0.787 15 L N -0.815 120.199 121.223 -0.348 0.000 2.095 15 L HA -0.062 5.925 4.340 2.746 0.000 0.204 15 L C 2.714 179.456 176.870 -0.213 0.000 1.080 15 L CA 1.198 55.837 54.840 -0.335 0.000 0.759 15 L CB -0.846 41.121 42.059 -0.152 0.000 0.914 15 L HN -0.100 nan 8.230 nan 0.000 0.439 16 E N 0.075 120.197 120.200 -0.130 0.000 2.106 16 E HA -0.178 5.820 4.350 2.746 0.000 0.192 16 E C 2.246 178.783 176.600 -0.106 0.000 0.984 16 E CA 0.862 57.211 56.400 -0.086 0.000 0.806 16 E CB -0.129 29.540 29.700 -0.051 0.000 0.750 16 E HN 0.466 nan 8.360 nan 0.000 0.458 17 Q N 0.434 120.151 119.800 -0.139 0.000 2.020 17 Q HA -0.083 5.904 4.340 2.746 0.000 0.202 17 Q C 2.521 178.421 176.000 -0.166 0.000 0.982 17 Q CA 0.934 56.654 55.803 -0.138 0.000 0.838 17 Q CB -0.780 27.864 28.738 -0.157 0.000 0.899 17 Q HN 0.177 nan 8.270 nan 0.000 0.423 18 V N 2.389 122.144 119.914 -0.264 0.000 2.343 18 V HA -0.240 5.527 4.120 2.746 0.000 0.247 18 V C 2.001 177.983 176.094 -0.187 0.000 1.051 18 V CA 1.800 63.915 62.300 -0.308 0.000 1.036 18 V CB -0.633 30.831 31.823 -0.599 0.000 0.654 18 V HN 0.332 nan 8.190 nan 0.000 0.451 19 N N 0.466 119.076 118.700 -0.150 0.000 2.166 19 N HA -0.107 6.280 4.740 2.746 0.000 0.186 19 N C 1.871 177.368 175.510 -0.021 0.000 1.019 19 N CA 1.633 54.663 53.050 -0.032 0.000 0.856 19 N CB -0.474 38.013 38.487 0.000 0.000 0.993 19 N HN 0.495 nan 8.380 nan 0.000 0.426 20 A N 0.811 123.606 122.820 -0.042 0.000 1.933 20 A HA 0.044 6.012 4.320 2.746 0.000 0.218 20 A C 2.333 179.905 177.584 -0.020 0.000 1.175 20 A CA 1.804 53.825 52.037 -0.026 0.000 0.628 20 A CB -0.701 18.279 19.000 -0.033 0.000 0.814 20 A HN 0.310 nan 8.150 nan 0.000 0.444 21 A N -0.290 122.509 122.820 -0.035 0.000 1.930 21 A HA 0.013 5.981 4.320 2.746 0.000 0.217 21 A C 2.146 179.730 177.584 0.001 0.000 1.175 21 A CA 1.357 53.382 52.037 -0.020 0.000 0.627 21 A CB -0.535 18.441 19.000 -0.039 0.000 0.815 21 A HN 0.466 nan 8.150 nan 0.000 0.443 22 L N -0.537 120.690 121.223 0.006 0.000 2.046 22 L HA -0.205 5.783 4.340 2.746 0.000 0.208 22 L C 2.641 179.527 176.870 0.026 0.000 1.077 22 L CA 1.925 56.785 54.840 0.032 0.000 0.747 22 L CB -0.433 41.665 42.059 0.066 0.000 0.896 22 L HN 0.484 nan 8.230 nan 0.000 0.432 23 K N 0.521 120.933 120.400 0.019 0.000 2.032 23 K HA -0.230 5.738 4.320 2.746 0.000 0.209 23 K C 2.122 178.730 176.600 0.014 0.000 1.048 23 K CA 1.579 57.876 56.287 0.016 0.000 0.927 23 K CB -0.120 32.387 32.500 0.011 0.000 0.712 23 K HN 0.268 nan 8.250 nan 0.000 0.441 24 A N 1.407 124.234 122.820 0.013 0.000 1.902 24 A HA -0.124 5.844 4.320 2.746 0.000 0.217 24 A C 2.166 179.760 177.584 0.017 0.000 1.181 24 A CA 1.322 53.370 52.037 0.018 0.000 0.623 24 A CB -0.601 18.412 19.000 0.022 0.000 0.818 24 A HN 0.343 nan 8.150 nan 0.000 0.443 25 L N -0.729 120.504 121.223 0.018 0.000 2.042 25 L HA -0.157 5.830 4.340 2.746 0.000 0.210 25 L C 2.806 179.674 176.870 -0.004 0.000 1.076 25 L CA 1.201 56.048 54.840 0.012 0.000 0.749 25 L CB -0.790 41.281 42.059 0.019 0.000 0.893 25 L HN 0.501 nan 8.230 nan 0.000 0.432 26 G N -0.945 107.859 108.800 0.007 0.000 2.448 26 G HA2 -0.214 5.393 3.960 2.746 0.000 0.219 26 G HA3 -0.214 5.393 3.960 2.746 0.000 0.219 26 G C 0.990 175.893 174.900 0.005 0.000 1.127 26 G CA 0.681 45.788 45.100 0.013 0.000 0.766 26 G HN 0.312 nan 8.290 nan 0.000 0.552 27 D N 0.103 120.500 120.400 -0.005 0.000 2.339 27 D HA 0.133 6.421 4.640 2.746 0.000 0.217 27 D C 1.074 177.345 176.300 -0.049 0.000 1.050 27 D CA -0.291 53.701 54.000 -0.013 0.000 0.856 27 D CB 0.308 41.108 40.800 -0.000 0.000 0.922 27 D HN 0.279 nan 8.370 nan 0.000 0.518 28 I N 2.451 122.967 120.570 -0.090 0.000 2.775 28 I HA -0.037 5.781 4.170 2.746 0.000 0.290 28 I C -1.899 174.088 176.117 -0.217 0.000 1.203 28 I CA -1.248 59.904 61.300 -0.246 0.000 1.433 28 I CB 0.206 38.040 38.000 -0.276 0.000 1.354 28 I HN -0.282 nan 8.210 nan 0.000 0.579 29 P HA -0.014 nan 4.420 nan 0.000 0.267 29 P C -0.250 176.995 177.300 -0.092 0.000 1.200 29 P CA 0.071 63.097 63.100 -0.123 0.000 0.772 29 P CB 0.296 31.953 31.700 -0.071 0.000 0.855 30 E N -1.400 118.784 120.200 -0.027 0.000 2.722 30 E HA -0.165 5.833 4.350 2.746 0.000 0.265 30 E C -0.587 176.014 176.600 0.003 0.000 1.081 30 E CA 0.658 57.059 56.400 0.002 0.000 0.781 30 E CB -1.816 27.890 29.700 0.009 0.000 1.372 30 E HN 0.413 nan 8.360 nan 0.000 0.423 31 S N -0.287 115.415 115.700 0.003 0.000 2.556 31 S HA 0.593 6.711 4.470 2.746 0.000 0.271 31 S C -0.764 173.867 174.600 0.052 0.000 1.135 31 S CA -0.949 57.233 58.200 -0.030 0.000 0.858 31 S CB 1.982 65.132 63.200 -0.082 0.000 1.114 31 S HN 0.382 nan 8.310 nan 0.000 0.468 32 H N -0.520 118.514 119.070 -0.060 0.000 3.046 32 H HA 0.524 6.728 4.556 2.747 0.000 0.361 32 H C -1.559 173.735 175.328 -0.056 0.000 1.235 32 H CA -0.906 55.111 56.048 -0.052 0.000 1.146 32 H CB 0.410 30.145 29.762 -0.045 0.000 1.859 32 H HN 0.509 nan 8.280 nan 0.000 0.548 33 I N 2.665 123.256 120.570 0.035 0.000 2.556 33 I HA -0.067 5.750 4.170 2.746 0.000 0.284 33 I C 1.362 177.492 176.117 0.022 0.000 1.114 33 I CA -0.148 61.142 61.300 -0.017 0.000 1.418 33 I CB 0.914 38.922 38.000 0.015 0.000 1.394 33 I HN 0.471 nan 8.210 nan 0.000 0.552 34 L N 4.004 125.195 121.223 -0.054 0.000 2.130 34 L HA 0.142 6.129 4.340 2.746 0.000 0.200 34 L C 0.995 177.865 176.870 0.000 0.000 1.075 34 L CA 0.895 55.724 54.840 -0.018 0.000 0.768 34 L CB -0.106 41.903 42.059 -0.083 0.000 0.933 34 L HN 0.643 nan 8.230 nan 0.000 0.451 35 T N -1.289 113.261 114.554 -0.006 0.000 2.802 35 T HA 0.559 6.557 4.350 2.746 0.000 0.311 35 T C -1.675 173.043 174.700 0.030 0.000 1.405 35 T CA -0.442 61.666 62.100 0.013 0.000 1.016 35 T CB 1.755 70.634 68.868 0.018 0.000 1.352 35 T HN -0.232 nan 8.240 nan 0.000 0.498 36 V N 3.186 123.117 119.914 0.028 0.000 2.656 36 V HA 0.648 6.415 4.120 2.746 0.000 0.307 36 V C 0.617 176.732 176.094 0.035 0.000 1.051 36 V CA -0.829 61.502 62.300 0.051 0.000 0.893 36 V CB 1.906 33.757 31.823 0.046 0.000 0.999 36 V HN 1.127 nan 8.190 nan 0.000 0.426 37 S N 3.239 118.999 115.700 0.099 0.000 2.606 37 S HA 0.329 6.446 4.470 2.746 0.000 0.257 37 S C 0.453 175.053 174.600 0.000 0.000 1.327 37 S CA -0.400 57.875 58.200 0.125 0.000 0.984 37 S CB 0.687 64.054 63.200 0.278 0.000 0.941 37 S HN 0.703 nan 8.310 nan 0.000 0.576 38 S N 0.663 116.349 115.700 -0.023 0.000 2.572 38 S HA 0.283 6.401 4.470 2.746 0.000 0.267 38 S C -0.399 174.098 174.600 -0.171 0.000 1.361 38 S CA -0.086 57.947 58.200 -0.277 0.000 1.009 38 S CB -0.394 62.569 63.200 -0.395 0.000 0.888 38 S HN 0.484 nan 8.310 nan 0.000 0.553 39 F N 1.318 121.169 119.950 -0.165 0.000 2.410 39 F HA 0.445 6.612 4.527 2.735 0.000 0.348 39 F C 0.069 175.788 175.800 -0.135 0.000 1.106 39 F CA -1.077 56.882 58.000 -0.068 0.000 1.163 39 F CB -0.059 38.905 39.000 -0.061 0.000 1.129 39 F HN 0.394 nan 8.300 nan 0.000 0.516 40 Y N 1.175 121.698 120.300 0.372 0.000 2.509 40 Y HA 0.546 6.868 4.550 2.954 0.000 0.341 40 Y C 0.213 176.364 175.900 0.418 0.000 1.038 40 Y CA -1.142 57.158 58.100 0.333 0.000 1.089 40 Y CB 1.673 40.295 38.460 0.270 0.000 1.241 40 Y HN 0.409 nan 8.280 nan 0.000 0.468 41 R N 1.025 121.844 120.500 0.532 0.000 2.255 41 R HA 0.472 6.460 4.340 2.746 0.000 0.326 41 R C -1.365 175.139 176.300 0.339 0.000 0.986 41 R CA -0.291 56.093 56.100 0.473 0.000 0.847 41 R CB 0.584 30.991 30.300 0.178 0.000 1.111 41 R HN 0.731 nan 8.270 nan 0.000 0.452 42 T N 7.396 122.150 114.554 0.334 0.000 2.788 42 T HA 0.316 6.314 4.350 2.746 0.000 0.296 42 T C -2.410 172.379 174.700 0.149 0.000 1.009 42 T CA -1.501 60.730 62.100 0.220 0.000 0.949 42 T CB 1.415 70.371 68.868 0.146 0.000 0.946 42 T HN 0.488 nan 8.240 nan 0.000 0.453 43 P HA 0.239 nan 4.420 nan 0.000 0.269 43 P C -2.640 174.686 177.300 0.044 0.000 1.215 43 P CA -1.246 61.896 63.100 0.070 0.000 0.780 43 P CB -0.421 31.314 31.700 0.059 0.000 0.898 44 P HA 0.213 nan 4.420 nan 0.000 0.276 44 P C -0.523 176.785 177.300 0.013 0.000 1.244 44 P CA -0.384 62.726 63.100 0.017 0.000 0.801 44 P CB 0.421 32.138 31.700 0.028 0.000 1.006 45 L N 1.864 123.088 121.223 0.002 0.000 2.292 45 L HA 0.634 6.622 4.340 2.746 0.000 0.284 45 L C 0.132 177.013 176.870 0.018 0.000 1.065 45 L CA 0.517 55.366 54.840 0.015 0.000 0.806 45 L CB -0.181 41.887 42.059 0.014 0.000 1.175 45 L HN 0.726 nan 8.230 nan 0.000 0.431 46 G N 5.374 114.187 108.800 0.022 0.000 3.187 46 G HA2 -0.069 5.539 3.960 2.746 0.000 0.682 46 G HA3 -0.069 5.539 3.960 2.746 0.000 0.682 46 G C -2.522 172.390 174.900 0.020 0.000 1.266 46 G CA -0.428 44.685 45.100 0.022 0.000 0.902 46 G HN 0.509 nan 8.290 nan 0.000 0.589 47 P HA -0.075 nan 4.420 nan 0.000 0.219 47 P C 1.867 179.176 177.300 0.015 0.000 1.146 47 P CA 1.132 64.242 63.100 0.017 0.000 0.808 47 P CB 0.269 31.978 31.700 0.016 0.000 0.779 48 Q N -0.700 119.110 119.800 0.016 0.000 2.181 48 Q HA -0.100 5.887 4.340 2.746 0.000 0.205 48 Q C 0.313 176.322 176.000 0.014 0.000 0.980 48 Q CA 1.454 57.266 55.803 0.015 0.000 0.862 48 Q CB -0.763 27.985 28.738 0.017 0.000 0.905 48 Q HN 0.157 nan 8.270 nan 0.000 0.429 49 D N -0.433 119.977 120.400 0.016 0.000 3.094 49 D HA -0.097 6.191 4.640 2.746 0.000 0.238 49 D C -0.947 175.365 176.300 0.020 0.000 1.017 49 D CA 0.087 54.097 54.000 0.016 0.000 0.908 49 D CB -0.769 40.036 40.800 0.010 0.000 0.981 49 D HN 0.109 nan 8.370 nan 0.000 0.423 50 Q N -0.040 119.775 119.800 0.025 0.000 2.722 50 Q HA 0.397 6.385 4.340 2.746 0.000 0.214 50 Q C -1.923 174.104 176.000 0.044 0.000 1.109 50 Q CA -0.883 54.939 55.803 0.032 0.000 1.066 50 Q CB -0.712 28.045 28.738 0.033 0.000 1.290 50 Q HN 0.275 nan 8.270 nan 0.000 0.620 51 P HA 0.053 nan 4.420 nan 0.000 0.271 51 P C -0.743 176.634 177.300 0.127 0.000 1.218 51 P CA -0.068 63.084 63.100 0.087 0.000 0.780 51 P CB 0.358 32.115 31.700 0.094 0.000 0.901 52 D N 0.814 121.306 120.400 0.154 0.000 2.414 52 D HA 0.003 6.290 4.640 2.746 0.000 0.242 52 D C -0.448 176.080 176.300 0.380 0.000 1.129 52 D CA 0.475 54.611 54.000 0.228 0.000 0.885 52 D CB 0.027 40.907 40.800 0.133 0.000 1.198 52 D HN 0.318 nan 8.370 nan 0.000 0.437 53 Y N 1.934 122.340 120.300 0.177 0.000 2.326 53 Y HA 0.323 6.513 4.550 2.733 0.000 0.337 53 Y C -0.388 175.586 175.900 0.125 0.000 1.023 53 Y CA -0.805 57.334 58.100 0.065 0.000 1.143 53 Y CB 0.769 39.169 38.460 -0.101 0.000 1.183 53 Y HN 0.300 nan 8.280 nan 0.000 0.485 54 L N 6.619 127.559 121.223 -0.472 0.000 2.319 54 L HA 0.702 6.689 4.340 2.746 0.000 0.280 54 L C -0.783 175.825 176.870 -0.436 0.000 1.099 54 L CA -0.176 54.343 54.840 -0.536 0.000 0.828 54 L CB 0.304 41.649 42.059 -1.190 0.000 1.150 54 L HN 0.835 nan 8.230 nan 0.000 0.442 55 A N 4.570 127.419 122.820 0.047 0.000 2.386 55 A HA 0.955 6.923 4.320 2.746 0.000 0.311 55 A C -0.876 176.908 177.584 0.334 0.000 1.068 55 A CA 0.032 52.218 52.037 0.249 0.000 0.743 55 A CB 1.697 21.004 19.000 0.512 0.000 1.258 55 A HN 1.017 nan 8.150 nan 0.000 0.429 56 A N 0.293 123.287 122.820 0.290 0.000 2.602 56 A HA 0.955 6.923 4.320 2.746 0.000 0.290 56 A C -0.601 177.136 177.584 0.255 0.000 1.114 56 A CA -0.029 52.223 52.037 0.357 0.000 0.683 56 A CB 0.949 20.209 19.000 0.434 0.000 1.281 56 A HN 2.508 nan 8.150 nan 0.000 0.416 57 A N -0.200 122.766 122.820 0.243 0.000 2.386 57 A HA 0.755 6.723 4.320 2.746 0.000 0.311 57 A C -1.155 176.538 177.584 0.182 0.000 1.068 57 A CA -0.513 51.638 52.037 0.190 0.000 0.743 57 A CB 1.463 20.561 19.000 0.163 0.000 1.258 57 A HN 1.513 nan 8.150 nan 0.000 0.429 58 V N 1.117 121.129 119.914 0.163 0.000 2.540 58 V HA 0.693 6.461 4.120 2.746 0.000 0.302 58 V C 0.368 176.508 176.094 0.076 0.000 1.035 58 V CA -0.415 61.951 62.300 0.111 0.000 0.873 58 V CB 1.661 33.528 31.823 0.074 0.000 0.992 58 V HN 1.263 nan 8.190 nan 0.000 0.428 59 A N 4.994 127.814 122.820 0.001 0.000 2.260 59 A HA 0.800 6.767 4.320 2.746 0.000 0.308 59 A C -0.929 176.510 177.584 -0.242 0.000 1.254 59 A CA -0.289 51.599 52.037 -0.248 0.000 0.874 59 A CB 0.521 19.397 19.000 -0.207 0.000 1.153 59 A HN 0.813 nan 8.150 nan 0.000 0.527 60 L N 2.152 123.188 121.223 -0.312 0.000 2.325 60 L HA 0.576 6.563 4.340 2.746 0.000 0.281 60 L C -0.152 176.501 176.870 -0.361 0.000 1.004 60 L CA -0.382 54.297 54.840 -0.268 0.000 0.823 60 L CB 1.709 43.669 42.059 -0.166 0.000 1.236 60 L HN 0.742 nan 8.230 nan 0.000 0.415 61 E N 2.931 122.853 120.200 -0.462 0.000 2.289 61 E HA 0.495 6.493 4.350 2.746 0.000 0.278 61 E C -0.946 175.425 176.600 -0.381 0.000 1.032 61 E CA 0.174 56.281 56.400 -0.488 0.000 0.854 61 E CB 0.947 30.217 29.700 -0.717 0.000 1.046 61 E HN 0.610 nan 8.360 nan 0.000 0.409 62 T N 2.152 116.554 114.554 -0.254 0.000 2.956 62 T HA 0.333 6.331 4.350 2.746 0.000 0.312 62 T C -0.024 174.638 174.700 -0.064 0.000 1.151 62 T CA -0.075 61.948 62.100 -0.128 0.000 1.024 62 T CB 0.809 69.640 68.868 -0.062 0.000 1.140 62 T HN 0.408 nan 8.240 nan 0.000 0.473 63 S N 3.540 119.239 115.700 -0.002 0.000 2.557 63 S HA 0.379 6.497 4.470 2.746 0.000 0.223 63 S C 0.621 175.269 174.600 0.081 0.000 0.969 63 S CA -0.505 57.715 58.200 0.033 0.000 0.927 63 S CB -0.463 62.753 63.200 0.026 0.000 0.806 63 S HN 0.613 nan 8.310 nan 0.000 0.489 64 L N 2.148 123.435 121.223 0.107 0.000 2.452 64 L HA 0.505 6.493 4.340 2.746 0.000 0.267 64 L C 1.000 177.994 176.870 0.207 0.000 1.188 64 L CA -0.526 54.396 54.840 0.137 0.000 0.821 64 L CB 0.265 42.406 42.059 0.137 0.000 1.102 64 L HN 0.298 nan 8.230 nan 0.000 0.470 65 A N 3.649 126.534 122.820 0.109 0.000 2.406 65 A HA 0.281 6.248 4.320 2.746 0.000 0.243 65 A C -1.533 175.958 177.584 -0.154 0.000 1.082 65 A CA -1.043 51.006 52.037 0.020 0.000 0.786 65 A CB -0.168 18.823 19.000 -0.015 0.000 1.029 65 A HN 0.620 nan 8.150 nan 0.000 0.495 66 P HA -0.205 nan 4.420 nan 0.000 0.215 66 P C 1.213 178.316 177.300 -0.327 0.000 1.153 66 P CA 1.732 64.291 63.100 -0.901 0.000 0.853 66 P CB 0.003 31.063 31.700 -1.067 0.000 0.788 67 E N 0.838 120.915 120.200 -0.205 0.000 2.204 67 E HA -0.190 5.808 4.350 2.746 0.000 0.194 67 E C 1.611 178.183 176.600 -0.046 0.000 0.989 67 E CA 1.163 57.502 56.400 -0.102 0.000 0.824 67 E CB -0.835 28.818 29.700 -0.079 0.000 0.756 67 E HN 0.341 nan 8.360 nan 0.000 0.477 68 E N 0.573 120.762 120.200 -0.019 0.000 2.072 68 E HA -0.113 5.885 4.350 2.746 0.000 0.191 68 E C 2.122 178.810 176.600 0.146 0.000 0.985 68 E CA 0.792 57.225 56.400 0.055 0.000 0.801 68 E CB -0.129 29.622 29.700 0.085 0.000 0.750 68 E HN 0.121 nan 8.360 nan 0.000 0.452 69 L N 1.119 122.415 121.223 0.122 0.000 2.046 69 L HA -0.155 5.833 4.340 2.746 0.000 0.208 69 L C 2.176 179.128 176.870 0.137 0.000 1.077 69 L CA 1.333 56.276 54.840 0.172 0.000 0.747 69 L CB -0.516 41.657 42.059 0.191 0.000 0.896 69 L HN 0.144 nan 8.230 nan 0.000 0.432 70 L N 0.094 121.351 121.223 0.057 0.000 2.042 70 L HA -0.233 5.754 4.340 2.746 0.000 0.210 70 L C 2.232 179.117 176.870 0.025 0.000 1.076 70 L CA 1.736 56.600 54.840 0.040 0.000 0.749 70 L CB -1.065 40.996 42.059 0.002 0.000 0.893 70 L HN 0.383 nan 8.230 nan 0.000 0.432 71 N N -0.731 117.961 118.700 -0.013 0.000 2.094 71 N HA -0.227 6.161 4.740 2.746 0.000 0.191 71 N C 1.868 177.298 175.510 -0.134 0.000 1.023 71 N CA 1.809 54.800 53.050 -0.098 0.000 0.857 71 N CB -0.581 37.795 38.487 -0.185 0.000 1.013 71 N HN 0.568 nan 8.380 nan 0.000 0.426 72 H N 0.101 119.183 119.070 0.020 0.000 2.363 72 H HA -0.009 6.194 4.556 2.745 0.000 0.301 72 H C 2.095 177.439 175.328 0.027 0.000 1.074 72 H CA 1.865 57.926 56.048 0.023 0.000 1.354 72 H CB -0.329 29.450 29.762 0.027 0.000 1.397 72 H HN 0.433 nan 8.280 nan 0.000 0.516 73 T N -0.673 113.968 114.554 0.144 0.000 2.821 73 T HA -0.139 5.858 4.350 2.746 0.000 0.267 73 T C 1.940 176.681 174.700 0.067 0.000 1.046 73 T CA 1.020 63.180 62.100 0.100 0.000 1.139 73 T CB -0.177 68.750 68.868 0.099 0.000 0.871 73 T HN 0.321 nan 8.240 nan 0.000 0.454 74 Q N 0.630 120.458 119.800 0.046 0.000 2.050 74 Q HA -0.079 5.908 4.340 2.746 0.000 0.202 74 Q C 2.627 178.637 176.000 0.016 0.000 0.980 74 Q CA 1.446 57.265 55.803 0.027 0.000 0.840 74 Q CB -0.244 28.499 28.738 0.009 0.000 0.898 74 Q HN 0.577 nan 8.270 nan 0.000 0.424 75 R N 0.878 121.380 120.500 0.003 0.000 2.083 75 R HA -0.176 5.811 4.340 2.746 0.000 0.237 75 R C 2.104 178.418 176.300 0.023 0.000 1.137 75 R CA 1.504 57.604 56.100 0.001 0.000 0.951 75 R CB -0.286 30.001 30.300 -0.021 0.000 0.851 75 R HN 0.239 nan 8.270 nan 0.000 0.434 76 I N 0.877 121.474 120.570 0.044 0.000 2.226 76 I HA -0.235 5.583 4.170 2.746 0.000 0.245 76 I C 2.196 178.327 176.117 0.024 0.000 1.100 76 I CA 1.443 62.767 61.300 0.040 0.000 1.374 76 I CB -0.329 37.702 38.000 0.052 0.000 1.057 76 I HN 0.315 nan 8.210 nan 0.000 0.413 77 E N 0.814 121.030 120.200 0.028 0.000 2.085 77 E HA -0.227 5.771 4.350 2.746 0.000 0.194 77 E C 2.334 178.941 176.600 0.012 0.000 0.994 77 E CA 1.246 57.659 56.400 0.022 0.000 0.801 77 E CB -0.160 29.560 29.700 0.033 0.000 0.743 77 E HN 0.502 nan 8.360 nan 0.000 0.453 78 L N 0.530 121.760 121.223 0.012 0.000 2.093 78 L HA -0.198 5.789 4.340 2.746 0.000 0.208 78 L C 2.437 179.309 176.870 0.002 0.000 1.085 78 L CA 1.144 55.988 54.840 0.005 0.000 0.755 78 L CB -0.210 41.851 42.059 0.003 0.000 0.904 78 L HN 0.127 nan 8.230 nan 0.000 0.435 79 Q N -0.943 118.860 119.800 0.005 0.000 2.269 79 Q HA -0.087 5.900 4.340 2.746 0.000 0.201 79 Q C 1.548 177.547 176.000 -0.002 0.000 0.946 79 Q CA 0.714 56.519 55.803 0.003 0.000 0.877 79 Q CB 0.319 29.063 28.738 0.010 0.000 0.963 79 Q HN 0.433 nan 8.270 nan 0.000 0.472 80 Q N -1.000 118.797 119.800 -0.004 0.000 2.217 80 Q HA 0.272 6.260 4.340 2.746 0.000 0.217 80 Q C 0.356 176.343 176.000 -0.023 0.000 0.844 80 Q CA 0.328 56.122 55.803 -0.015 0.000 0.957 80 Q CB 1.888 30.616 28.738 -0.017 0.000 1.127 80 Q HN 0.214 nan 8.270 nan 0.000 0.503 81 G N 0.053 108.843 108.800 -0.016 0.000 2.788 81 G HA2 0.786 6.393 3.960 2.746 0.000 0.293 81 G HA3 0.786 6.393 3.960 2.746 0.000 0.293 81 G C -1.068 173.822 174.900 -0.015 0.000 1.392 81 G CA -0.601 44.487 45.100 -0.020 0.000 0.810 81 G HN -0.026 nan 8.290 nan 0.000 0.508 82 R N -1.934 118.555 120.500 -0.018 0.000 2.766 82 R HA 0.603 6.590 4.340 2.746 0.000 0.270 82 R C -1.547 174.737 176.300 -0.027 0.000 1.035 82 R CA -0.752 55.336 56.100 -0.021 0.000 0.911 82 R CB 2.169 32.454 30.300 -0.025 0.000 1.243 82 R HN 0.378 nan 8.270 nan 0.000 0.460 83 V N 1.929 121.821 119.914 -0.035 0.000 2.370 83 V HA 0.377 6.145 4.120 2.746 0.000 0.283 83 V C 0.362 176.407 176.094 -0.082 0.000 1.023 83 V CA -0.670 61.595 62.300 -0.059 0.000 0.857 83 V CB 1.246 33.034 31.823 -0.057 0.000 0.985 83 V HN 0.570 nan 8.190 nan 0.000 0.443 84 R N 3.786 124.223 120.500 -0.105 0.000 2.758 84 R HA 0.054 6.042 4.340 2.746 0.000 0.263 84 R C 1.140 177.355 176.300 -0.141 0.000 1.010 84 R CA -0.163 55.870 56.100 -0.112 0.000 1.114 84 R CB 0.479 30.707 30.300 -0.119 0.000 0.985 84 R HN 0.585 nan 8.270 nan 0.000 0.439 85 K N 2.788 123.125 120.400 -0.106 0.000 2.148 85 K HA -0.115 5.852 4.320 2.746 0.000 0.204 85 K C 1.741 178.256 176.600 -0.141 0.000 1.050 85 K CA 1.573 57.801 56.287 -0.099 0.000 0.942 85 K CB -0.289 32.177 32.500 -0.056 0.000 0.724 85 K HN 0.693 nan 8.250 nan 0.000 0.446 86 A N 1.362 124.087 122.820 -0.157 0.000 2.015 86 A HA -0.116 5.851 4.320 2.746 0.000 0.219 86 A C 0.555 177.899 177.584 -0.401 0.000 1.163 86 A CA 1.051 52.983 52.037 -0.176 0.000 0.646 86 A CB -0.003 18.927 19.000 -0.116 0.000 0.806 86 A HN 0.307 nan 8.150 nan 0.000 0.448 87 E N -0.843 118.998 120.200 -0.598 0.000 3.117 87 E HA 0.197 6.194 4.350 2.746 0.000 0.262 87 E C 0.055 176.074 176.600 -0.968 0.000 1.202 87 E CA -0.370 55.242 56.400 -1.315 0.000 0.853 87 E CB 0.778 29.820 29.700 -1.097 0.000 1.426 87 E HN 0.368 nan 8.360 nan 0.000 0.387 88 R N 0.744 120.858 120.500 -0.644 0.000 2.249 88 R HA -0.134 5.854 4.340 2.746 0.000 0.230 88 R C 1.246 177.490 176.300 -0.093 0.000 1.121 88 R CA 1.414 57.383 56.100 -0.217 0.000 0.997 88 R CB -0.079 30.212 30.300 -0.016 0.000 0.867 88 R HN 0.521 nan 8.270 nan 0.000 0.465 89 W N 0.116 121.424 121.300 0.013 0.000 3.290 89 W HA 0.402 6.709 4.660 2.745 0.000 0.287 89 W C 0.624 177.155 176.519 0.019 0.000 1.288 89 W CA -0.237 57.116 57.345 0.014 0.000 1.725 89 W CB -0.230 29.238 29.460 0.012 0.000 1.103 89 W HN -0.159 nan 8.180 nan 0.000 0.670 90 G N 1.260 109.818 108.800 -0.404 0.000 2.531 90 G HA2 0.526 6.133 3.960 2.746 0.000 0.281 90 G HA3 0.526 6.133 3.960 2.746 0.000 0.281 90 G C -2.410 172.442 174.900 -0.080 0.000 1.382 90 G CA -1.462 43.496 45.100 -0.238 0.000 1.045 90 G HN -0.209 nan 8.290 nan 0.000 0.533 91 P HA 0.197 nan 4.420 nan 0.000 0.270 91 P C -0.050 177.244 177.300 -0.010 0.000 1.223 91 P CA -0.057 63.045 63.100 0.004 0.000 0.785 91 P CB 0.561 32.270 31.700 0.014 0.000 0.923 92 R N -0.087 120.426 120.500 0.022 0.000 2.546 92 R HA 0.274 6.261 4.340 2.746 0.000 0.266 92 R C 1.485 177.798 176.300 0.021 0.000 1.086 92 R CA -0.164 55.945 56.100 0.014 0.000 1.160 92 R CB 0.022 30.339 30.300 0.029 0.000 1.138 92 R HN 0.507 nan 8.270 nan 0.000 0.567 93 T N -1.684 112.870 114.554 -0.000 0.000 3.043 93 T HA 0.040 6.037 4.350 2.746 0.000 0.263 93 T C 0.619 175.301 174.700 -0.029 0.000 1.094 93 T CA 0.306 62.399 62.100 -0.013 0.000 1.127 93 T CB 0.104 68.953 68.868 -0.032 0.000 0.905 93 T HN 0.263 nan 8.240 nan 0.000 0.490 94 L N 1.778 122.990 121.223 -0.017 0.000 2.406 94 L HA 0.572 6.560 4.340 2.746 0.000 0.272 94 L C -2.039 174.843 176.870 0.020 0.000 0.980 94 L CA -0.651 54.170 54.840 -0.032 0.000 0.831 94 L CB 2.025 44.056 42.059 -0.047 0.000 1.253 94 L HN -0.042 nan 8.230 nan 0.000 0.406 95 D N 6.187 126.616 120.400 0.047 0.000 2.217 95 D HA 0.515 6.803 4.640 2.746 0.000 0.243 95 D C -0.834 175.520 176.300 0.090 0.000 1.054 95 D CA 0.021 54.083 54.000 0.104 0.000 0.838 95 D CB 2.514 43.431 40.800 0.196 0.000 1.162 95 D HN 0.450 nan 8.370 nan 0.000 0.472 96 L N 2.361 123.641 121.223 0.095 0.000 2.372 96 L HA 0.356 6.344 4.340 2.746 0.000 0.274 96 L C -0.624 176.320 176.870 0.123 0.000 0.988 96 L CA -0.665 54.233 54.840 0.097 0.000 0.833 96 L CB 1.884 43.990 42.059 0.077 0.000 1.236 96 L HN 0.110 nan 8.230 nan 0.000 0.410 97 D N 4.417 124.901 120.400 0.139 0.000 2.505 97 D HA 0.374 6.661 4.640 2.746 0.000 0.249 97 D C -0.282 176.120 176.300 0.170 0.000 1.082 97 D CA -0.472 53.632 54.000 0.174 0.000 0.839 97 D CB 3.213 44.135 40.800 0.203 0.000 1.317 97 D HN 0.215 nan 8.370 nan 0.000 0.497 98 I N 3.228 123.911 120.570 0.188 0.000 2.311 98 I HA 0.059 5.876 4.170 2.746 0.000 0.297 98 I C 1.736 177.989 176.117 0.227 0.000 1.131 98 I CA 0.200 61.616 61.300 0.194 0.000 1.289 98 I CB 0.263 38.373 38.000 0.183 0.000 1.446 98 I HN 0.374 nan 8.210 nan 0.000 0.524 99 M N 5.221 124.945 119.600 0.206 0.000 2.123 99 M HA 0.026 6.154 4.480 2.746 0.000 0.263 99 M C 0.407 176.844 176.300 0.229 0.000 1.069 99 M CA 1.702 57.125 55.300 0.205 0.000 1.133 99 M CB 0.189 32.861 32.600 0.119 0.000 1.356 99 M HN 0.361 nan 8.290 nan 0.000 0.415 100 L N -1.588 119.779 121.223 0.239 0.000 2.434 100 L HA 0.455 6.443 4.340 2.746 0.000 0.260 100 L C -1.538 175.497 176.870 0.274 0.000 0.983 100 L CA -0.680 54.303 54.840 0.239 0.000 0.820 100 L CB 2.751 44.925 42.059 0.192 0.000 1.361 100 L HN -0.070 nan 8.230 nan 0.000 0.410 101 F N 1.759 121.761 119.950 0.087 0.000 2.610 101 F HA 0.626 6.799 4.527 2.744 0.000 0.355 101 F C 0.766 176.586 175.800 0.034 0.000 1.140 101 F CA 0.362 58.388 58.000 0.044 0.000 1.037 101 F CB 1.089 40.113 39.000 0.040 0.000 1.287 101 F HN 0.683 nan 8.300 nan 0.000 0.457 102 G N 4.998 113.644 108.800 -0.257 0.000 2.614 102 G HA2 -0.390 5.217 3.960 2.746 0.000 0.303 102 G HA3 -0.390 5.217 3.960 2.746 0.000 0.303 102 G C 0.552 175.461 174.900 0.015 0.000 1.270 102 G CA 0.549 45.566 45.100 -0.140 0.000 0.988 102 G HN 0.616 nan 8.290 nan 0.000 0.551 103 N N 2.240 120.965 118.700 0.043 0.000 2.251 103 N HA 0.154 6.541 4.740 2.746 0.000 0.217 103 N C 0.352 175.922 175.510 0.100 0.000 1.124 103 N CA 0.375 53.463 53.050 0.064 0.000 0.843 103 N CB 0.410 38.923 38.487 0.043 0.000 1.024 103 N HN 0.662 nan 8.380 nan 0.000 0.501 104 E N 0.483 120.771 120.200 0.147 0.000 2.366 104 E HA 0.213 6.210 4.350 2.746 0.000 0.266 104 E C -0.318 176.364 176.600 0.138 0.000 1.051 104 E CA -0.105 56.388 56.400 0.155 0.000 0.884 104 E CB 1.915 31.747 29.700 0.221 0.000 1.006 104 E HN -0.181 nan 8.360 nan 0.000 0.417 105 V N 4.381 124.356 119.914 0.101 0.000 2.417 105 V HA 0.398 6.166 4.120 2.746 0.000 0.291 105 V C -0.090 176.039 176.094 0.059 0.000 1.024 105 V CA -0.497 61.855 62.300 0.086 0.000 0.861 105 V CB 0.982 32.847 31.823 0.071 0.000 0.985 105 V HN 0.486 nan 8.190 nan 0.000 0.436 106 I N 4.449 125.048 120.570 0.049 0.000 2.499 106 I HA 0.483 6.300 4.170 2.746 0.000 0.288 106 I C -0.671 175.452 176.117 0.011 0.000 1.048 106 I CA -0.441 60.869 61.300 0.016 0.000 1.062 106 I CB 2.004 39.996 38.000 -0.013 0.000 1.238 106 I HN 0.613 nan 8.210 nan 0.000 0.426 107 N N 3.849 122.549 118.700 -0.000 0.000 2.750 107 N HA 0.285 6.672 4.740 2.746 0.000 0.253 107 N C -0.659 174.841 175.510 -0.016 0.000 1.408 107 N CA -0.542 52.504 53.050 -0.006 0.000 0.780 107 N CB 1.469 39.956 38.487 -0.000 0.000 1.191 107 N HN 0.680 nan 8.380 nan 0.000 0.511 108 T N -3.385 111.155 114.554 -0.024 0.000 2.905 108 T HA 0.323 6.320 4.350 2.746 0.000 0.283 108 T C 0.988 175.669 174.700 -0.032 0.000 1.031 108 T CA -0.744 61.339 62.100 -0.027 0.000 1.002 108 T CB 2.014 70.863 68.868 -0.032 0.000 1.200 108 T HN 0.244 nan 8.240 nan 0.000 0.560 109 E N -0.211 119.971 120.200 -0.030 0.000 2.153 109 E HA -0.141 5.857 4.350 2.746 0.000 0.194 109 E C 2.117 178.697 176.600 -0.034 0.000 0.988 109 E CA 0.768 57.148 56.400 -0.032 0.000 0.811 109 E CB 0.046 29.730 29.700 -0.027 0.000 0.746 109 E HN 0.623 nan 8.360 nan 0.000 0.466 110 R N -0.663 119.819 120.500 -0.032 0.000 2.189 110 R HA 0.149 6.136 4.340 2.746 0.000 0.203 110 R C -0.339 175.944 176.300 -0.028 0.000 1.012 110 R CA 0.146 56.229 56.100 -0.029 0.000 1.015 110 R CB 0.380 30.663 30.300 -0.028 0.000 0.938 110 R HN 0.090 nan 8.270 nan 0.000 0.472 111 L N -0.178 121.026 121.223 -0.032 0.000 2.482 111 L HA 0.417 6.405 4.340 2.746 0.000 0.263 111 L C -1.699 175.157 176.870 -0.022 0.000 0.957 111 L CA -0.175 54.650 54.840 -0.025 0.000 0.836 111 L CB 2.544 44.582 42.059 -0.034 0.000 1.324 111 L HN -0.156 nan 8.230 nan 0.000 0.406 112 T N 3.919 118.467 114.554 -0.011 0.000 2.840 112 T HA 0.767 6.765 4.350 2.746 0.000 0.287 112 T C -1.162 173.566 174.700 0.048 0.000 0.991 112 T CA -0.375 61.727 62.100 0.004 0.000 0.964 112 T CB 1.358 70.213 68.868 -0.021 0.000 0.954 112 T HN 0.360 nan 8.240 nan 0.000 0.438 113 V N 5.870 125.825 119.914 0.069 0.000 2.709 113 V HA 0.449 6.217 4.120 2.746 0.000 0.308 113 V C -2.402 173.769 176.094 0.128 0.000 1.062 113 V CA -2.383 59.989 62.300 0.121 0.000 0.901 113 V CB 2.214 34.114 31.823 0.127 0.000 1.003 113 V HN 0.610 nan 8.190 nan 0.000 0.425 114 P HA 0.017 nan 4.420 nan 0.000 0.268 114 P C -0.150 177.273 177.300 0.205 0.000 1.208 114 P CA -0.006 63.224 63.100 0.216 0.000 0.777 114 P CB 0.201 32.065 31.700 0.272 0.000 0.875 115 H N 2.683 121.834 119.070 0.135 0.000 3.140 115 H HA -0.144 6.066 4.556 2.756 0.000 0.316 115 H C 0.871 176.248 175.328 0.081 0.000 0.986 115 H CA 0.564 56.686 56.048 0.123 0.000 1.397 115 H CB 0.341 30.143 29.762 0.066 0.000 1.377 115 H HN 0.495 nan 8.280 nan 0.000 0.585 116 Y N 3.200 123.346 120.300 -0.258 0.000 2.403 116 Y HA -0.091 6.113 4.550 2.757 0.000 0.291 116 Y C 1.112 177.024 175.900 0.020 0.000 1.143 116 Y CA 1.329 59.369 58.100 -0.101 0.000 1.257 116 Y CB 0.004 38.373 38.460 -0.152 0.000 0.984 116 Y HN 0.524 nan 8.280 nan 0.000 0.550 117 D N -0.245 119.798 120.400 -0.594 0.000 2.469 117 D HA 0.036 6.324 4.640 2.746 0.000 0.213 117 D C 1.915 178.079 176.300 -0.227 0.000 1.135 117 D CA 0.455 54.136 54.000 -0.532 0.000 0.834 117 D CB -0.189 40.075 40.800 -0.894 0.000 1.009 117 D HN 0.480 nan 8.370 nan 0.000 0.507 118 M N -0.706 118.847 119.600 -0.077 0.000 2.213 118 M HA -0.051 6.077 4.480 2.746 0.000 0.263 118 M C 1.269 177.417 176.300 -0.253 0.000 1.062 118 M CA 1.268 56.433 55.300 -0.225 0.000 1.105 118 M CB -0.328 32.200 32.600 -0.119 0.000 1.385 118 M HN -0.203 nan 8.290 nan 0.000 0.417 119 K N 0.731 121.010 120.400 -0.202 0.000 2.442 119 K HA 0.023 5.990 4.320 2.746 0.000 0.198 119 K C 0.726 177.280 176.600 -0.078 0.000 1.042 119 K CA 0.658 56.825 56.287 -0.201 0.000 0.958 119 K CB -0.251 32.089 32.500 -0.267 0.000 0.766 119 K HN 0.513 nan 8.250 nan 0.000 0.474 120 N N 0.886 119.523 118.700 -0.105 0.000 2.236 120 N HA 0.027 6.414 4.740 2.746 0.000 0.196 120 N C -0.432 174.988 175.510 -0.149 0.000 1.114 120 N CA 0.246 53.323 53.050 0.045 0.000 0.859 120 N CB 0.640 39.131 38.487 0.007 0.000 0.982 120 N HN 0.065 nan 8.380 nan 0.000 0.493 121 R N -0.098 120.089 120.500 -0.522 0.000 2.358 121 R HA 0.312 6.299 4.340 2.746 0.000 0.309 121 R C 1.107 176.834 176.300 -0.955 0.000 1.026 121 R CA -0.371 55.312 56.100 -0.695 0.000 0.909 121 R CB 1.133 30.895 30.300 -0.897 0.000 1.153 121 R HN -0.042 nan 8.270 nan 0.000 0.515 122 G N 2.614 110.842 108.800 -0.953 0.000 2.450 122 G HA2 -0.297 5.311 3.960 2.746 0.000 0.220 122 G HA3 -0.297 5.311 3.960 2.746 0.000 0.220 122 G C 1.093 175.869 174.900 -0.206 0.000 1.130 122 G CA 0.639 45.328 45.100 -0.685 0.000 0.760 122 G HN 0.678 nan 8.290 nan 0.000 0.557 123 F N -0.477 119.398 119.950 -0.125 0.000 2.604 123 F HA 0.320 6.482 4.527 2.725 0.000 0.298 123 F C 2.220 177.994 175.800 -0.043 0.000 1.131 123 F CA 0.544 58.533 58.000 -0.018 0.000 1.457 123 F CB -0.144 38.885 39.000 0.048 0.000 1.095 123 F HN 0.087 nan 8.300 nan 0.000 0.574 124 M N -0.179 119.044 119.600 -0.628 0.000 2.657 124 M HA 0.154 6.282 4.480 2.746 0.000 0.262 124 M C 1.944 178.071 176.300 -0.288 0.000 1.213 124 M CA 0.663 55.695 55.300 -0.447 0.000 1.182 124 M CB -0.114 32.101 32.600 -0.642 0.000 1.303 124 M HN 0.222 nan 8.290 nan 0.000 0.501 125 L N -1.302 119.690 121.223 -0.384 0.000 2.095 125 L HA -0.073 5.915 4.340 2.746 0.000 0.204 125 L C 2.137 178.857 176.870 -0.251 0.000 1.080 125 L CA 1.366 55.999 54.840 -0.345 0.000 0.759 125 L CB -0.490 41.248 42.059 -0.534 0.000 0.914 125 L HN 0.384 nan 8.230 nan 0.000 0.439 126 W N 0.805 121.987 121.300 -0.197 0.000 2.355 126 W HA -0.104 4.461 4.660 -0.158 0.000 0.309 126 W C -0.294 176.122 176.519 -0.171 0.000 1.206 126 W CA 0.573 57.821 57.345 -0.161 0.000 1.284 126 W CB -1.523 27.777 29.460 -0.268 0.000 1.145 126 W HN 0.092 nan 8.180 nan 0.000 0.502 127 P HA -0.180 nan 4.420 nan 0.000 0.217 127 P C 1.680 179.050 177.300 0.117 0.000 1.150 127 P CA 1.205 64.335 63.100 0.050 0.000 0.832 127 P CB -0.227 31.549 31.700 0.127 0.000 0.787 128 L N -1.163 120.084 121.223 0.040 0.000 2.046 128 L HA -0.127 5.860 4.340 2.746 0.000 0.208 128 L C 2.183 179.047 176.870 -0.009 0.000 1.077 128 L CA 1.786 56.603 54.840 -0.038 0.000 0.747 128 L CB -1.501 40.472 42.059 -0.143 0.000 0.896 128 L HN -0.131 nan 8.230 nan 0.000 0.432 129 F N 0.514 120.416 119.950 -0.081 0.000 2.216 129 F HA -0.192 5.970 4.527 2.726 0.000 0.300 129 F C 2.447 178.280 175.800 0.055 0.000 1.085 129 F CA 1.852 59.829 58.000 -0.038 0.000 1.326 129 F CB -0.289 38.688 39.000 -0.040 0.000 1.027 129 F HN 0.368 nan 8.300 nan 0.000 0.497 130 E N 0.640 120.885 120.200 0.075 0.000 2.110 130 E HA -0.225 5.773 4.350 2.746 0.000 0.193 130 E C 2.107 178.673 176.600 -0.057 0.000 0.988 130 E CA 1.915 58.326 56.400 0.019 0.000 0.804 130 E CB -0.330 29.497 29.700 0.211 0.000 0.745 130 E HN 0.683 nan 8.360 nan 0.000 0.458 131 I N -3.459 117.101 120.570 -0.016 0.000 3.645 131 I HA 0.334 6.151 4.170 2.746 0.000 0.300 131 I C 0.786 176.887 176.117 -0.026 0.000 1.260 131 I CA 0.200 61.504 61.300 0.006 0.000 1.365 131 I CB 0.850 38.905 38.000 0.092 0.000 1.077 131 I HN -0.002 nan 8.210 nan 0.000 0.439 132 A N 2.375 125.122 122.820 -0.121 0.000 3.410 132 A HA 0.498 6.466 4.320 2.746 0.000 0.276 132 A C -1.981 175.486 177.584 -0.195 0.000 0.995 132 A CA -0.757 51.188 52.037 -0.153 0.000 0.934 132 A CB -0.163 18.659 19.000 -0.297 0.000 1.191 132 A HN 0.091 nan 8.150 nan 0.000 0.511 133 P HA -0.123 nan 4.420 nan 0.000 0.220 133 P C 0.434 177.706 177.300 -0.045 0.000 1.148 133 P CA 1.210 64.070 63.100 -0.400 0.000 0.803 133 P CB 0.391 31.735 31.700 -0.594 0.000 0.782 134 E N -0.390 119.775 120.200 -0.059 0.000 2.437 134 E HA 0.090 6.087 4.350 2.746 0.000 0.189 134 E C 0.657 177.238 176.600 -0.032 0.000 1.054 134 E CA -0.714 55.677 56.400 -0.014 0.000 0.874 134 E CB -0.610 29.078 29.700 -0.020 0.000 1.011 134 E HN 0.215 nan 8.360 nan 0.000 0.474 135 L N 1.421 122.598 121.223 -0.076 0.000 2.525 135 L HA -0.017 5.970 4.340 2.746 0.000 0.278 135 L C -0.434 176.362 176.870 -0.124 0.000 1.218 135 L CA 0.192 54.931 54.840 -0.167 0.000 0.878 135 L CB 0.637 42.494 42.059 -0.336 0.000 1.127 135 L HN -0.233 nan 8.230 nan 0.000 0.492 136 V N 6.062 125.900 119.914 -0.127 0.000 2.531 136 V HA 0.364 6.131 4.120 2.746 0.000 0.301 136 V C -0.006 176.044 176.094 -0.075 0.000 1.034 136 V CA -0.690 61.591 62.300 -0.032 0.000 0.865 136 V CB 1.330 33.163 31.823 0.017 0.000 0.995 136 V HN 0.543 nan 8.190 nan 0.000 0.424 137 F N 5.057 125.000 119.950 -0.012 0.000 2.440 137 F HA 0.265 6.429 4.527 2.728 0.000 0.323 137 F C -1.001 174.807 175.800 0.014 0.000 1.192 137 F CA -1.240 56.759 58.000 -0.001 0.000 1.252 137 F CB 0.308 39.303 39.000 -0.008 0.000 1.214 137 F HN 0.357 nan 8.300 nan 0.000 0.578 138 P HA -0.173 nan 4.420 nan 0.000 0.219 138 P C 0.665 178.035 177.300 0.116 0.000 1.146 138 P CA 1.500 64.681 63.100 0.135 0.000 0.808 138 P CB -0.050 31.729 31.700 0.132 0.000 0.779 139 D N -2.036 118.444 120.400 0.133 0.000 2.349 139 D HA 0.066 6.354 4.640 2.746 0.000 0.224 139 D C 1.459 177.801 176.300 0.069 0.000 1.029 139 D CA 0.703 54.749 54.000 0.077 0.000 0.879 139 D CB -0.818 40.007 40.800 0.042 0.000 0.906 139 D HN 0.237 nan 8.370 nan 0.000 0.528 140 G N -0.125 108.734 108.800 0.100 0.000 2.213 140 G HA2 -0.276 5.331 3.960 2.746 0.000 0.236 140 G HA3 -0.276 5.331 3.960 2.746 0.000 0.236 140 G C 0.066 175.020 174.900 0.089 0.000 0.991 140 G CA -0.024 45.123 45.100 0.078 0.000 0.629 140 G HN 0.435 nan 8.290 nan 0.000 0.517 141 E N 0.500 120.763 120.200 0.105 0.000 2.413 141 E HA 0.417 6.414 4.350 2.746 0.000 0.263 141 E C 0.593 177.316 176.600 0.206 0.000 1.015 141 E CA 0.254 56.709 56.400 0.091 0.000 0.916 141 E CB 0.332 30.015 29.700 -0.028 0.000 0.947 141 E HN 0.429 nan 8.360 nan 0.000 0.440 142 M N 3.245 122.926 119.600 0.135 0.000 2.209 142 M HA 0.067 6.194 4.480 2.746 0.000 0.355 142 M C 0.933 177.336 176.300 0.171 0.000 1.171 142 M CA -0.454 54.929 55.300 0.138 0.000 1.069 142 M CB 1.259 33.897 32.600 0.064 0.000 1.622 142 M HN 0.499 nan 8.290 nan 0.000 0.459 143 L N 4.722 126.067 121.223 0.203 0.000 2.042 143 L HA -0.203 5.784 4.340 2.746 0.000 0.210 143 L C 2.610 179.490 176.870 0.017 0.000 1.076 143 L CA 2.148 57.098 54.840 0.184 0.000 0.749 143 L CB -0.564 41.555 42.059 0.099 0.000 0.893 143 L HN 0.809 nan 8.230 nan 0.000 0.432 144 R N -0.990 119.537 120.500 0.044 0.000 2.091 144 R HA -0.245 5.743 4.340 2.746 0.000 0.238 144 R C 2.185 178.444 176.300 -0.069 0.000 1.136 144 R CA 1.727 57.799 56.100 -0.047 0.000 0.959 144 R CB -0.866 29.496 30.300 0.103 0.000 0.856 144 R HN 0.412 nan 8.270 nan 0.000 0.437 145 Q N 1.191 120.980 119.800 -0.018 0.000 2.079 145 Q HA 0.006 5.994 4.340 2.746 0.000 0.200 145 Q C 2.038 178.029 176.000 -0.016 0.000 0.974 145 Q CA 1.641 57.438 55.803 -0.011 0.000 0.840 145 Q CB -0.109 28.623 28.738 -0.009 0.000 0.898 145 Q HN 0.522 nan 8.270 nan 0.000 0.430 146 I N -0.258 120.289 120.570 -0.038 0.000 2.163 146 I HA -0.301 5.516 4.170 2.746 0.000 0.243 146 I C 2.014 178.079 176.117 -0.087 0.000 1.085 146 I CA 1.077 62.341 61.300 -0.060 0.000 1.347 146 I CB -0.281 37.683 38.000 -0.061 0.000 1.044 146 I HN 0.223 nan 8.210 nan 0.000 0.408 147 L N -0.434 120.676 121.223 -0.189 0.000 2.083 147 L HA -0.249 5.738 4.340 2.746 0.000 0.209 147 L C 2.721 179.486 176.870 -0.175 0.000 1.083 147 L CA 1.212 55.861 54.840 -0.318 0.000 0.752 147 L CB -0.800 40.775 42.059 -0.807 0.000 0.899 147 L HN 0.408 nan 8.230 nan 0.000 0.433 148 H N -0.511 118.445 119.070 -0.191 0.000 2.395 148 H HA -0.095 6.106 4.556 2.742 0.000 0.299 148 H C 1.912 177.190 175.328 -0.083 0.000 1.070 148 H CA 1.812 57.797 56.048 -0.105 0.000 1.356 148 H CB 0.477 30.192 29.762 -0.079 0.000 1.401 148 H HN 0.236 nan 8.280 nan 0.000 0.524 149 T N 0.256 114.810 114.554 -0.000 0.000 2.976 149 T HA 0.060 6.058 4.350 2.746 0.000 0.257 149 T C 2.040 176.659 174.700 -0.136 0.000 1.051 149 T CA 0.353 62.426 62.100 -0.044 0.000 1.141 149 T CB 0.260 69.118 68.868 -0.017 0.000 0.881 149 T HN 0.355 nan 8.240 nan 0.000 0.461 150 R N 1.083 121.465 120.500 -0.195 0.000 2.246 150 R HA 0.422 6.409 4.340 2.746 0.000 0.199 150 R C 1.361 177.398 176.300 -0.438 0.000 0.984 150 R CA 0.542 56.426 56.100 -0.360 0.000 1.015 150 R CB -0.031 29.975 30.300 -0.489 0.000 0.930 150 R HN 0.276 nan 8.270 nan 0.000 0.475 151 A N 1.124 123.787 122.820 -0.263 0.000 2.869 151 A HA -0.207 5.761 4.320 2.746 0.000 0.280 151 A C -0.175 177.377 177.584 -0.053 0.000 1.458 151 A CA 0.344 52.303 52.037 -0.129 0.000 0.776 151 A CB -2.550 16.373 19.000 -0.129 0.000 1.028 151 A HN 0.285 nan 8.150 nan 0.000 0.547 152 F N 1.467 121.454 119.950 0.061 0.000 2.629 152 F HA 0.143 6.332 4.527 2.770 0.000 0.377 152 F C 1.141 177.152 175.800 0.352 0.000 1.101 152 F CA 0.684 58.786 58.000 0.169 0.000 1.301 152 F CB 0.328 39.402 39.000 0.123 0.000 1.062 152 F HN 0.357 nan 8.300 nan 0.000 0.583 153 D N 4.006 124.656 120.400 0.418 0.000 2.493 153 D HA -0.030 6.257 4.640 2.746 0.000 0.240 153 D C 0.325 176.744 176.300 0.197 0.000 1.142 153 D CA 0.301 54.452 54.000 0.251 0.000 0.872 153 D CB 0.544 41.441 40.800 0.161 0.000 1.173 153 D HN 0.414 nan 8.370 nan 0.000 0.467 154 K N 1.434 121.744 120.400 -0.150 0.000 2.380 154 K HA 0.133 6.101 4.320 2.746 0.000 0.267 154 K C -0.040 176.391 176.600 -0.282 0.000 0.990 154 K CA -0.509 55.367 56.287 -0.684 0.000 0.946 154 K CB 0.690 32.763 32.500 -0.711 0.000 0.937 154 K HN 0.196 nan 8.250 nan 0.000 0.491 155 L N 2.997 124.060 121.223 -0.266 0.000 2.307 155 L HA 0.226 6.214 4.340 2.746 0.000 0.282 155 L C 0.359 177.330 176.870 0.168 0.000 1.051 155 L CA -0.434 54.439 54.840 0.055 0.000 0.804 155 L CB 0.985 43.151 42.059 0.179 0.000 1.197 155 L HN 0.605 nan 8.230 nan 0.000 0.431 156 N N 2.381 121.167 118.700 0.143 0.000 2.482 156 N HA 0.094 6.482 4.740 2.746 0.000 0.260 156 N C 0.112 175.720 175.510 0.164 0.000 1.236 156 N CA -0.344 52.773 53.050 0.111 0.000 0.938 156 N CB 0.878 39.388 38.487 0.038 0.000 1.128 156 N HN 0.278 nan 8.380 nan 0.000 0.448 157 K N 0.526 120.948 120.400 0.036 0.000 2.258 157 K HA 0.042 6.010 4.320 2.746 0.000 0.264 157 K C 0.813 177.456 176.600 0.070 0.000 1.007 157 K CA -0.341 55.915 56.287 -0.051 0.000 0.941 157 K CB 0.970 33.401 32.500 -0.116 0.000 0.966 157 K HN 0.549 nan 8.250 nan 0.000 0.480 158 W N 0.000 121.287 121.300 -0.022 0.000 2.388 158 W HA 0.000 6.297 4.660 2.729 0.000 0.303 158 W CA 0.000 57.363 57.345 0.031 0.000 1.226 158 W CB 0.000 29.509 29.460 0.082 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535