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 3alq_1_D DATA FIRST_RESID 9 DATA SEQUENCE SDMPVAHVVA NPQAEGQLQW LNRRANALLA NGVELRDNQL VVPSEGLYLI DATA SEQUENCE YSQVLFSGQG cPSTHVLLTH TISRIAVSYQ TPVNLLSAIR SPcQXXXXXX DATA SEQUENCE XXANPWYEPI YLGGVFQLEP GDRLSAEINR PDYLDFAESG QVYFGIIAL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.598 174.600 -0.003 0.000 1.055 9 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 9 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 10 D N 0.343 120.740 120.400 -0.005 0.000 2.328 10 D HA 0.153 4.793 4.640 0.000 0.000 0.226 10 D C 0.308 176.606 176.300 -0.003 0.000 1.066 10 D CA -0.035 53.963 54.000 -0.002 0.000 0.861 10 D CB -0.141 40.657 40.800 -0.004 0.000 0.912 10 D HN 0.395 nan 8.370 nan 0.000 0.521 11 M N 1.184 120.779 119.600 -0.007 0.000 2.249 11 M HA 0.342 4.822 4.480 0.000 0.000 0.351 11 M C -2.393 173.912 176.300 0.008 0.000 1.180 11 M CA -2.605 52.686 55.300 -0.015 0.000 1.127 11 M CB 0.833 33.414 32.600 -0.032 0.000 1.546 11 M HN -0.268 nan 8.290 nan 0.000 0.461 12 P HA 0.191 nan 4.420 nan 0.000 0.265 12 P C -0.741 176.615 177.300 0.094 0.000 1.193 12 P CA -0.119 63.032 63.100 0.085 0.000 0.765 12 P CB 0.685 32.501 31.700 0.193 0.000 0.823 13 V N 1.869 121.823 119.914 0.066 0.000 3.204 13 V HA 0.850 4.971 4.120 0.000 0.000 0.298 13 V C -1.880 174.217 176.094 0.005 0.000 1.328 13 V CA -0.679 61.653 62.300 0.054 0.000 1.035 13 V CB 2.154 34.008 31.823 0.050 0.000 1.095 13 V HN 0.693 nan 8.190 nan 0.000 0.442 14 A N 2.905 125.712 122.820 -0.023 0.000 2.555 14 A HA 0.778 5.098 4.320 0.000 0.000 0.297 14 A C -1.693 175.853 177.584 -0.065 0.000 1.060 14 A CA -0.161 51.825 52.037 -0.085 0.000 0.710 14 A CB 1.408 20.277 19.000 -0.217 0.000 1.282 14 A HN 1.660 nan 8.150 nan 0.000 0.399 15 H N 1.162 120.166 119.070 -0.111 0.000 2.808 15 H HA 0.515 5.072 4.556 0.000 0.000 0.268 15 H C -0.609 174.690 175.328 -0.048 0.000 1.306 15 H CA -0.283 55.721 56.048 -0.073 0.000 1.565 15 H CB 0.901 30.682 29.762 0.032 0.000 1.632 15 H HN 0.956 nan 8.280 nan 0.000 0.525 16 V N 2.869 122.646 119.914 -0.228 0.000 2.686 16 V HA 0.701 4.821 4.120 0.000 0.000 0.295 16 V C 0.173 176.330 176.094 0.106 0.000 1.057 16 V CA -0.277 61.995 62.300 -0.047 0.000 1.012 16 V CB 1.171 32.944 31.823 -0.083 0.000 1.006 16 V HN 0.469 nan 8.190 nan 0.000 0.477 17 V N 0.853 120.965 119.914 0.330 0.000 3.046 17 V HA 1.000 5.120 4.120 0.000 0.000 0.316 17 V C 0.327 176.667 176.094 0.410 0.000 1.104 17 V CA -0.539 62.016 62.300 0.424 0.000 1.006 17 V CB 1.439 33.444 31.823 0.302 0.000 1.058 17 V HN 1.689 nan 8.190 nan 0.000 0.440 18 A N 2.138 125.089 122.820 0.217 0.000 2.366 18 A HA 0.450 4.771 4.320 0.000 0.000 0.272 18 A C 0.407 177.779 177.584 -0.353 0.000 1.135 18 A CA -0.280 51.635 52.037 -0.204 0.000 0.804 18 A CB -0.171 18.642 19.000 -0.312 0.000 1.064 18 A HN 1.056 nan 8.150 nan 0.000 0.499 19 N N 3.271 121.720 118.700 -0.419 0.000 2.423 19 N HA 0.079 4.819 4.740 0.000 0.000 0.275 19 N C -1.982 173.137 175.510 -0.652 0.000 1.283 19 N CA -1.569 51.249 53.050 -0.386 0.000 0.932 19 N CB 0.717 39.037 38.487 -0.278 0.000 1.185 19 N HN 0.232 nan 8.380 nan 0.000 0.483 20 P HA 0.003 nan 4.420 nan 0.000 0.242 20 P C 0.257 177.487 177.300 -0.116 0.000 1.197 20 P CA 0.763 63.689 63.100 -0.290 0.000 0.765 20 P CB 0.424 32.094 31.700 -0.051 0.000 0.936 21 Q N -1.557 118.148 119.800 -0.157 0.000 2.280 21 Q HA 0.253 4.593 4.340 0.000 0.000 0.244 21 Q C 0.854 176.823 176.000 -0.053 0.000 0.847 21 Q CA 0.119 55.887 55.803 -0.059 0.000 0.945 21 Q CB 0.176 28.884 28.738 -0.050 0.000 1.115 21 Q HN 0.099 nan 8.270 nan 0.000 0.513 22 A N 2.899 125.645 122.820 -0.123 0.000 2.807 22 A HA 0.279 4.599 4.320 0.000 0.000 0.307 22 A C 0.155 177.753 177.584 0.023 0.000 1.532 22 A CA -0.371 51.620 52.037 -0.077 0.000 1.215 22 A CB -0.617 18.304 19.000 -0.132 0.000 1.127 22 A HN 0.216 nan 8.150 nan 0.000 0.543 23 E N 1.374 121.617 120.200 0.071 0.000 2.343 23 E HA 0.514 4.865 4.350 0.000 0.000 0.269 23 E C 0.826 177.460 176.600 0.057 0.000 1.047 23 E CA -0.136 56.339 56.400 0.126 0.000 0.874 23 E CB 0.731 30.472 29.700 0.069 0.000 1.033 23 E HN 1.171 nan 8.360 nan 0.000 0.409 24 G N 2.310 111.137 108.800 0.044 0.000 2.176 24 G HA2 -0.304 3.656 3.960 0.000 0.000 0.253 24 G HA3 -0.304 3.656 3.960 0.000 0.000 0.253 24 G C -0.122 174.780 174.900 0.004 0.000 0.979 24 G CA 0.586 45.682 45.100 -0.006 0.000 0.641 24 G HN 0.912 nan 8.290 nan 0.000 0.530 25 Q N -1.718 118.103 119.800 0.035 0.000 2.630 25 Q HA 0.754 5.094 4.340 0.000 0.000 0.295 25 Q C -1.445 174.544 176.000 -0.020 0.000 0.944 25 Q CA -1.306 54.494 55.803 -0.006 0.000 0.766 25 Q CB 1.463 30.179 28.738 -0.036 0.000 1.471 25 Q HN 0.762 nan 8.270 nan 0.000 0.416 26 L N 1.571 122.714 121.223 -0.133 0.000 2.277 26 L HA 0.433 4.773 4.340 0.000 0.000 0.284 26 L C -1.194 175.395 176.870 -0.468 0.000 1.028 26 L CA 0.146 54.787 54.840 -0.332 0.000 0.835 26 L CB 1.413 43.220 42.059 -0.420 0.000 1.215 26 L HN 0.742 nan 8.230 nan 0.000 0.425 27 Q N 4.790 124.306 119.800 -0.474 0.000 2.341 27 Q HA 0.309 4.649 4.340 0.000 0.000 0.268 27 Q C -1.660 174.151 176.000 -0.314 0.000 1.013 27 Q CA -0.575 55.022 55.803 -0.343 0.000 0.798 27 Q CB 0.875 29.496 28.738 -0.195 0.000 1.253 27 Q HN 0.731 nan 8.270 nan 0.000 0.457 28 W N 5.163 126.455 121.300 -0.014 0.000 2.311 28 W HA 0.409 5.069 4.660 0.000 0.000 0.310 28 W C -0.436 176.081 176.519 -0.005 0.000 1.274 28 W CA -0.570 56.781 57.345 0.010 0.000 1.215 28 W CB 0.659 30.162 29.460 0.071 0.000 1.227 28 W HN 0.381 nan 8.180 nan 0.000 0.523 29 L N 3.825 125.213 121.223 0.274 0.000 2.370 29 L HA 0.383 4.723 4.340 0.000 0.000 0.266 29 L C 0.824 177.772 176.870 0.130 0.000 1.002 29 L CA -0.795 54.130 54.840 0.142 0.000 0.818 29 L CB 1.918 44.021 42.059 0.073 0.000 1.325 29 L HN 0.607 nan 8.230 nan 0.000 0.418 30 N N 0.194 118.944 118.700 0.084 0.000 2.297 30 N HA 0.009 4.749 4.740 0.000 0.000 0.208 30 N C 0.344 175.886 175.510 0.053 0.000 1.176 30 N CA -0.384 52.705 53.050 0.066 0.000 0.882 30 N CB 0.609 39.120 38.487 0.039 0.000 1.134 30 N HN 0.463 nan 8.380 nan 0.000 0.489 31 R N 1.717 122.244 120.500 0.044 0.000 4.792 31 R HA 0.243 4.583 4.340 0.000 0.000 0.205 31 R C -0.305 176.016 176.300 0.035 0.000 1.875 31 R CA 0.057 56.177 56.100 0.033 0.000 1.588 31 R CB -0.258 30.057 30.300 0.024 0.000 1.401 31 R HN 0.246 nan 8.270 nan 0.000 0.834 32 R N -0.484 120.044 120.500 0.045 0.000 2.867 32 R HA 0.468 4.808 4.340 0.000 0.000 0.268 32 R C -0.654 175.671 176.300 0.042 0.000 1.014 32 R CA -1.056 55.071 56.100 0.045 0.000 0.946 32 R CB 1.416 31.753 30.300 0.061 0.000 1.208 32 R HN 0.169 nan 8.270 nan 0.000 0.477 33 A N 1.730 124.570 122.820 0.033 0.000 2.450 33 A HA 0.241 4.561 4.320 0.000 0.000 0.255 33 A C 0.237 177.835 177.584 0.022 0.000 1.096 33 A CA 0.047 52.097 52.037 0.022 0.000 0.778 33 A CB -0.156 18.854 19.000 0.017 0.000 1.031 33 A HN 0.793 nan 8.150 nan 0.000 0.494 34 N N -1.491 117.210 118.700 0.002 0.000 2.850 34 N HA -0.170 4.570 4.740 0.000 0.000 0.249 34 N C -0.021 175.479 175.510 -0.017 0.000 1.060 34 N CA 1.364 54.394 53.050 -0.033 0.000 0.825 34 N CB -1.744 36.718 38.487 -0.042 0.000 1.132 34 N HN 1.240 nan 8.380 nan 0.000 0.564 35 A N 0.052 122.902 122.820 0.051 0.000 2.299 35 A HA 0.898 5.218 4.320 0.000 0.000 0.332 35 A C -0.168 177.464 177.584 0.080 0.000 1.131 35 A CA -0.388 51.724 52.037 0.125 0.000 0.844 35 A CB 1.282 20.364 19.000 0.137 0.000 1.251 35 A HN 0.132 nan 8.150 nan 0.000 0.486 36 L N 0.234 121.519 121.223 0.103 0.000 2.466 36 L HA 0.649 4.989 4.340 0.000 0.000 0.258 36 L C -1.634 175.250 176.870 0.022 0.000 0.973 36 L CA -0.661 54.212 54.840 0.056 0.000 0.826 36 L CB 2.441 44.537 42.059 0.062 0.000 1.372 36 L HN 0.639 nan 8.230 nan 0.000 0.409 37 L N 3.010 124.237 121.223 0.007 0.000 2.722 37 L HA 0.718 5.058 4.340 0.000 0.000 0.244 37 L C -1.238 175.629 176.870 -0.005 0.000 1.023 37 L CA 0.249 55.080 54.840 -0.015 0.000 0.988 37 L CB 1.035 43.083 42.059 -0.018 0.000 1.245 37 L HN 0.684 nan 8.230 nan 0.000 0.508 38 A N 2.227 125.046 122.820 -0.001 0.000 2.530 38 A HA 0.796 5.116 4.320 0.000 0.000 0.288 38 A C 0.106 177.697 177.584 0.011 0.000 1.172 38 A CA -0.275 51.766 52.037 0.006 0.000 0.733 38 A CB 1.043 20.049 19.000 0.009 0.000 1.320 38 A HN 0.636 nan 8.150 nan 0.000 0.419 39 N N -0.709 117.998 118.700 0.012 0.000 2.721 39 N HA -0.201 4.539 4.740 0.000 0.000 0.249 39 N C 0.884 176.409 175.510 0.024 0.000 1.072 39 N CA 2.838 55.898 53.050 0.018 0.000 0.710 39 N CB -1.305 37.195 38.487 0.021 0.000 0.993 39 N HN 2.226 nan 8.380 nan 0.000 0.547 40 G N -3.282 105.527 108.800 0.015 0.000 2.278 40 G HA2 -0.273 3.687 3.960 0.000 0.000 0.210 40 G HA3 -0.273 3.687 3.960 0.000 0.000 0.210 40 G C -0.066 174.834 174.900 0.000 0.000 1.000 40 G CA -0.071 45.037 45.100 0.013 0.000 0.635 40 G HN 0.531 nan 8.290 nan 0.000 0.495 41 V N 2.064 121.974 119.914 -0.005 0.000 2.529 41 V HA 0.459 4.579 4.120 0.000 0.000 0.292 41 V C 0.489 176.554 176.094 -0.049 0.000 1.028 41 V CA 0.291 62.566 62.300 -0.042 0.000 1.074 41 V CB 1.136 32.925 31.823 -0.057 0.000 0.958 41 V HN 0.431 nan 8.190 nan 0.000 0.481 42 E N 3.204 123.369 120.200 -0.059 0.000 2.263 42 E HA 0.564 4.914 4.350 0.000 0.000 0.264 42 E C -1.213 175.359 176.600 -0.046 0.000 0.923 42 E CA -1.120 55.256 56.400 -0.040 0.000 0.802 42 E CB 2.640 32.325 29.700 -0.025 0.000 1.228 42 E HN 0.429 nan 8.360 nan 0.000 0.417 43 L N 2.522 123.734 121.223 -0.019 0.000 2.387 43 L HA 0.317 4.658 4.340 0.000 0.000 0.259 43 L C -0.949 175.937 176.870 0.027 0.000 1.050 43 L CA -0.000 54.843 54.840 0.005 0.000 0.922 43 L CB 0.122 42.195 42.059 0.023 0.000 1.280 43 L HN 0.360 nan 8.230 nan 0.000 0.449 44 R N 2.894 123.409 120.500 0.025 0.000 2.460 44 R HA 0.379 4.719 4.340 0.000 0.000 0.303 44 R C -0.288 176.040 176.300 0.046 0.000 0.968 44 R CA -0.757 55.360 56.100 0.029 0.000 0.889 44 R CB 1.104 31.412 30.300 0.014 0.000 1.123 44 R HN 0.456 nan 8.270 nan 0.000 0.455 45 D N 2.402 122.828 120.400 0.044 0.000 2.702 45 D HA -0.257 4.383 4.640 0.000 0.000 0.233 45 D C -0.075 176.273 176.300 0.080 0.000 1.164 45 D CA 1.220 55.249 54.000 0.048 0.000 0.638 45 D CB -0.645 40.176 40.800 0.035 0.000 1.041 45 D HN 0.789 nan 8.370 nan 0.000 0.422 46 N N -0.925 117.845 118.700 0.116 0.000 2.909 46 N HA -0.232 4.508 4.740 0.000 0.000 0.242 46 N C -0.687 174.999 175.510 0.292 0.000 0.975 46 N CA 1.822 54.999 53.050 0.212 0.000 0.921 46 N CB -0.470 38.108 38.487 0.152 0.000 1.112 46 N HN 0.642 nan 8.380 nan 0.000 0.581 47 Q N 0.110 120.014 119.800 0.173 0.000 2.351 47 Q HA 0.593 4.934 4.340 0.000 0.000 0.273 47 Q C -0.224 175.814 176.000 0.064 0.000 1.077 47 Q CA -0.925 54.968 55.803 0.150 0.000 0.843 47 Q CB 1.717 30.510 28.738 0.091 0.000 1.367 47 Q HN 0.176 nan 8.270 nan 0.000 0.449 48 L N 1.624 122.855 121.223 0.013 0.000 2.276 48 L HA 0.423 4.764 4.340 0.000 0.000 0.286 48 L C -0.581 176.218 176.870 -0.118 0.000 1.061 48 L CA -0.887 53.873 54.840 -0.133 0.000 0.807 48 L CB 1.028 42.871 42.059 -0.359 0.000 1.177 48 L HN 0.324 nan 8.230 nan 0.000 0.429 49 V N 4.148 123.996 119.914 -0.110 0.000 2.435 49 V HA 0.304 4.424 4.120 0.000 0.000 0.290 49 V C 0.202 176.219 176.094 -0.129 0.000 1.030 49 V CA -0.738 61.504 62.300 -0.097 0.000 0.881 49 V CB 2.028 33.819 31.823 -0.054 0.000 0.983 49 V HN 0.401 nan 8.190 nan 0.000 0.445 50 V N 7.745 127.567 119.914 -0.152 0.000 2.461 50 V HA 0.208 4.328 4.120 0.000 0.000 0.275 50 V C -1.410 174.642 176.094 -0.069 0.000 1.047 50 V CA -0.939 61.245 62.300 -0.193 0.000 0.955 50 V CB 1.365 33.002 31.823 -0.309 0.000 0.988 50 V HN 0.779 nan 8.190 nan 0.000 0.471 51 P HA -0.017 nan 4.420 nan 0.000 0.209 51 P C 0.538 177.876 177.300 0.064 0.000 1.203 51 P CA 0.771 63.891 63.100 0.034 0.000 0.916 51 P CB 0.147 31.883 31.700 0.059 0.000 0.763 52 S N -1.352 114.426 115.700 0.130 0.000 2.747 52 S HA 0.358 4.829 4.470 0.000 0.000 0.300 52 S C -0.128 174.588 174.600 0.194 0.000 1.121 52 S CA -0.828 57.448 58.200 0.127 0.000 0.995 52 S CB 1.259 64.517 63.200 0.098 0.000 1.113 52 S HN 0.111 nan 8.310 nan 0.000 0.547 53 E N -0.214 120.067 120.200 0.136 0.000 2.349 53 E HA 0.535 4.885 4.350 0.000 0.000 0.265 53 E C 0.215 176.898 176.600 0.138 0.000 1.064 53 E CA -0.141 56.348 56.400 0.149 0.000 0.886 53 E CB 0.449 30.200 29.700 0.085 0.000 1.036 53 E HN 1.069 nan 8.360 nan 0.000 0.413 54 G N 1.767 110.660 108.800 0.156 0.000 2.359 54 G HA2 0.098 4.058 3.960 0.000 0.000 0.293 54 G HA3 0.098 4.058 3.960 0.000 0.000 0.293 54 G C -1.503 173.433 174.900 0.061 0.000 1.300 54 G CA -0.954 44.161 45.100 0.025 0.000 0.888 54 G HN 0.495 nan 8.290 nan 0.000 0.541 55 L N 0.997 122.191 121.223 -0.049 0.000 2.261 55 L HA 0.464 4.804 4.340 0.000 0.000 0.289 55 L C -0.741 176.099 176.870 -0.051 0.000 1.059 55 L CA -0.558 54.293 54.840 0.017 0.000 0.816 55 L CB 0.486 42.541 42.059 -0.006 0.000 1.191 55 L HN 0.447 nan 8.230 nan 0.000 0.431 56 Y N 3.034 123.391 120.300 0.096 0.000 2.342 56 Y HA 0.336 4.886 4.550 0.000 0.000 0.334 56 Y C 0.077 176.072 175.900 0.159 0.000 1.067 56 Y CA -0.725 57.437 58.100 0.103 0.000 1.128 56 Y CB 1.825 40.334 38.460 0.081 0.000 1.200 56 Y HN 0.365 nan 8.280 nan 0.000 0.464 57 L N 5.613 127.004 121.223 0.280 0.000 2.281 57 L HA 0.482 4.822 4.340 0.000 0.000 0.285 57 L C -1.002 176.080 176.870 0.353 0.000 1.074 57 L CA -0.161 54.860 54.840 0.302 0.000 0.817 57 L CB -0.369 41.839 42.059 0.249 0.000 1.168 57 L HN 0.445 nan 8.230 nan 0.000 0.434 58 I N 7.002 127.798 120.570 0.376 0.000 2.433 58 I HA 0.442 4.612 4.170 0.000 0.000 0.292 58 I C -1.052 175.248 176.117 0.305 0.000 1.001 58 I CA -0.799 60.637 61.300 0.226 0.000 1.119 58 I CB 1.390 39.466 38.000 0.127 0.000 1.289 58 I HN 0.685 nan 8.210 nan 0.000 0.438 59 Y N 3.168 123.560 120.300 0.153 0.000 2.571 59 Y HA 0.822 5.372 4.550 0.000 0.000 0.341 59 Y C -0.824 175.118 175.900 0.071 0.000 1.076 59 Y CA -1.110 57.040 58.100 0.082 0.000 1.029 59 Y CB 1.811 40.377 38.460 0.178 0.000 1.308 59 Y HN 0.452 nan 8.280 nan 0.000 0.461 60 S N 1.471 117.140 115.700 -0.051 0.000 2.537 60 S HA 0.468 4.939 4.470 0.000 0.000 0.271 60 S C -2.079 172.377 174.600 -0.239 0.000 1.148 60 S CA -0.649 57.533 58.200 -0.030 0.000 0.868 60 S CB 1.991 65.181 63.200 -0.017 0.000 1.115 60 S HN 0.944 nan 8.310 nan 0.000 0.461 61 Q N 2.418 121.987 119.800 -0.385 0.000 2.372 61 Q HA 0.757 5.097 4.340 0.000 0.000 0.273 61 Q C -1.400 174.363 176.000 -0.396 0.000 1.078 61 Q CA -0.808 54.756 55.803 -0.399 0.000 0.806 61 Q CB 1.947 30.335 28.738 -0.582 0.000 1.332 61 Q HN 0.728 nan 8.270 nan 0.000 0.435 62 V N 0.636 120.327 119.914 -0.372 0.000 3.102 62 V HA 0.847 4.968 4.120 0.000 0.000 0.312 62 V C -1.630 174.270 176.094 -0.324 0.000 1.135 62 V CA -0.998 61.019 62.300 -0.471 0.000 1.022 62 V CB 2.032 33.358 31.823 -0.829 0.000 1.056 62 V HN 0.731 nan 8.190 nan 0.000 0.436 63 L N 2.071 123.047 121.223 -0.411 0.000 2.482 63 L HA 0.757 5.097 4.340 0.000 0.000 0.269 63 L C -1.325 175.352 176.870 -0.321 0.000 0.967 63 L CA -0.136 54.586 54.840 -0.196 0.000 0.851 63 L CB 1.400 43.447 42.059 -0.020 0.000 1.242 63 L HN 0.678 nan 8.230 nan 0.000 0.404 64 F N 2.547 122.541 119.950 0.073 0.000 2.403 64 F HA 0.821 5.348 4.527 0.000 0.000 0.326 64 F C 0.716 176.500 175.800 -0.026 0.000 1.081 64 F CA -0.112 57.941 58.000 0.087 0.000 1.041 64 F CB 2.053 41.207 39.000 0.256 0.000 1.234 64 F HN 0.575 nan 8.300 nan 0.000 0.503 65 S N 0.327 115.905 115.700 -0.204 0.000 2.537 65 S HA 0.865 5.335 4.470 0.000 0.000 0.270 65 S C -0.982 172.788 174.600 -1.384 0.000 1.142 65 S CA -0.557 57.029 58.200 -1.024 0.000 0.870 65 S CB 1.598 64.165 63.200 -1.056 0.000 1.112 65 S HN 1.130 nan 8.310 nan 0.000 0.466 66 G N 0.701 108.050 108.800 -2.419 0.000 2.619 66 G HA2 0.510 4.470 3.960 0.000 0.000 0.296 66 G HA3 0.510 4.470 3.960 0.000 0.000 0.296 66 G C -0.195 174.100 174.900 -1.009 0.000 1.334 66 G CA -0.627 43.604 45.100 -1.449 0.000 0.934 66 G HN 0.614 nan 8.290 nan 0.000 0.476 67 Q N -0.253 119.320 119.800 -0.379 0.000 2.163 67 Q HA 0.310 4.650 4.340 0.000 0.000 0.198 67 Q C 1.222 177.190 176.000 -0.053 0.000 0.954 67 Q CA 1.759 57.440 55.803 -0.203 0.000 0.851 67 Q CB 0.014 28.691 28.738 -0.102 0.000 0.928 67 Q HN 0.808 nan 8.270 nan 0.000 0.459 68 G N -2.436 106.411 108.800 0.078 0.000 2.975 68 G HA2 0.445 4.406 3.960 0.000 0.000 0.291 68 G HA3 0.445 4.406 3.960 0.000 0.000 0.291 68 G C -1.474 173.612 174.900 0.311 0.000 1.334 68 G CA -0.455 44.751 45.100 0.176 0.000 0.843 68 G HN 0.061 nan 8.290 nan 0.000 0.548 69 c N 2.098 120.808 118.600 0.183 0.000 2.301 69 c HA 0.542 5.112 4.570 0.000 0.000 0.313 69 c C -1.657 172.467 174.090 0.057 0.000 1.121 69 c CA -1.008 55.386 56.329 0.108 0.000 1.507 69 c CB -0.337 42.184 42.510 0.019 0.000 1.975 69 c HN 0.551 nan 8.230 nan 0.000 0.425 70 P HA 0.029 nan 4.420 nan 0.000 0.271 70 P C 0.895 178.187 177.300 -0.012 0.000 1.228 70 P CA 0.280 63.407 63.100 0.044 0.000 0.797 70 P CB 0.554 32.298 31.700 0.074 0.000 0.914 71 S N -1.952 113.734 115.700 -0.023 0.000 2.528 71 S HA -0.042 4.428 4.470 0.000 0.000 0.244 71 S C 0.988 175.522 174.600 -0.110 0.000 0.982 71 S CA 1.209 59.378 58.200 -0.051 0.000 0.953 71 S CB -0.498 62.676 63.200 -0.042 0.000 0.754 71 S HN 0.701 nan 8.310 nan 0.000 0.529 72 T N 1.233 115.699 114.554 -0.146 0.000 2.926 72 T HA 0.268 4.618 4.350 0.000 0.000 0.289 72 T C -0.811 173.723 174.700 -0.278 0.000 1.054 72 T CA -1.028 60.882 62.100 -0.317 0.000 1.015 72 T CB 0.799 69.471 68.868 -0.327 0.000 1.167 72 T HN 0.357 nan 8.240 nan 0.000 0.526 73 H N 1.714 120.743 119.070 -0.069 0.000 2.944 73 H HA 0.408 4.964 4.556 0.000 0.000 0.278 73 H C -0.403 174.845 175.328 -0.134 0.000 1.083 73 H CA -0.570 55.413 56.048 -0.108 0.000 1.479 73 H CB -0.364 29.342 29.762 -0.093 0.000 1.486 73 H HN 0.153 nan 8.280 nan 0.000 0.493 74 V N 6.682 126.532 119.914 -0.105 0.000 2.389 74 V HA 0.066 4.186 4.120 0.000 0.000 0.264 74 V C 0.636 176.583 176.094 -0.245 0.000 1.049 74 V CA -0.284 61.900 62.300 -0.194 0.000 0.932 74 V CB 0.312 31.912 31.823 -0.371 0.000 1.011 74 V HN 0.627 nan 8.190 nan 0.000 0.475 75 L N 6.470 127.596 121.223 -0.162 0.000 2.322 75 L HA 0.626 4.967 4.340 0.000 0.000 0.279 75 L C -0.530 176.191 176.870 -0.249 0.000 1.036 75 L CA -0.569 54.157 54.840 -0.190 0.000 0.807 75 L CB 1.707 43.700 42.059 -0.109 0.000 1.226 75 L HN 0.436 nan 8.230 nan 0.000 0.433 76 L N 2.624 123.651 121.223 -0.327 0.000 2.372 76 L HA 0.473 4.813 4.340 0.000 0.000 0.274 76 L C -0.103 176.607 176.870 -0.266 0.000 0.988 76 L CA -0.448 54.097 54.840 -0.492 0.000 0.833 76 L CB 2.043 43.515 42.059 -0.977 0.000 1.236 76 L HN 0.610 nan 8.230 nan 0.000 0.410 77 T N -1.753 112.736 114.554 -0.108 0.000 2.856 77 T HA 0.577 4.927 4.350 0.000 0.000 0.283 77 T C -0.894 173.941 174.700 0.226 0.000 1.008 77 T CA -0.648 61.480 62.100 0.046 0.000 0.997 77 T CB 1.903 70.789 68.868 0.031 0.000 0.992 77 T HN 0.538 nan 8.240 nan 0.000 0.454 78 H N 1.055 120.190 119.070 0.108 0.000 2.609 78 H HA 0.644 5.201 4.556 0.000 0.000 0.344 78 H C -1.264 174.087 175.328 0.038 0.000 1.040 78 H CA -0.410 55.707 56.048 0.115 0.000 1.216 78 H CB 1.860 31.716 29.762 0.156 0.000 1.529 78 H HN 0.808 nan 8.280 nan 0.000 0.519 79 T N 6.701 121.140 114.554 -0.192 0.000 3.109 79 T HA 0.344 4.694 4.350 0.000 0.000 0.311 79 T C -0.090 174.422 174.700 -0.313 0.000 1.011 79 T CA -0.578 61.376 62.100 -0.244 0.000 1.026 79 T CB 0.473 69.291 68.868 -0.084 0.000 1.047 79 T HN 0.491 nan 8.240 nan 0.000 0.448 80 I N 4.009 124.360 120.570 -0.364 0.000 2.322 80 I HA 0.324 4.494 4.170 0.000 0.000 0.292 80 I C 0.857 176.841 176.117 -0.223 0.000 1.060 80 I CA -0.136 60.969 61.300 -0.324 0.000 1.309 80 I CB 0.723 38.537 38.000 -0.311 0.000 1.415 80 I HN 0.629 nan 8.210 nan 0.000 0.492 81 S N 7.722 123.321 115.700 -0.168 0.000 2.704 81 S HA 0.657 5.127 4.470 0.000 0.000 0.305 81 S C -0.477 174.057 174.600 -0.111 0.000 1.107 81 S CA -0.874 57.253 58.200 -0.122 0.000 0.993 81 S CB 2.485 65.644 63.200 -0.068 0.000 1.110 81 S HN 0.673 nan 8.310 nan 0.000 0.534 82 R N 0.897 121.342 120.500 -0.091 0.000 2.621 82 R HA 0.569 4.909 4.340 0.000 0.000 0.292 82 R C -1.369 174.925 176.300 -0.010 0.000 0.969 82 R CA -0.700 55.356 56.100 -0.073 0.000 0.887 82 R CB 1.074 31.308 30.300 -0.110 0.000 1.180 82 R HN 0.834 nan 8.270 nan 0.000 0.450 83 I N 4.460 125.030 120.570 -0.000 0.000 2.557 83 I HA 0.291 4.461 4.170 0.000 0.000 0.277 83 I C 0.470 176.607 176.117 0.034 0.000 1.106 83 I CA -0.658 60.660 61.300 0.031 0.000 1.180 83 I CB 1.218 39.229 38.000 0.018 0.000 1.392 83 I HN 0.633 nan 8.210 nan 0.000 0.506 84 A N 4.100 126.960 122.820 0.066 0.000 2.448 84 A HA 0.223 4.543 4.320 0.000 0.000 0.239 84 A C 1.298 178.917 177.584 0.060 0.000 1.080 84 A CA -0.150 51.926 52.037 0.064 0.000 0.779 84 A CB 0.581 19.640 19.000 0.097 0.000 1.026 84 A HN 0.490 nan 8.150 nan 0.000 0.499 85 V N 1.627 121.566 119.914 0.042 0.000 2.667 85 V HA -0.154 3.966 4.120 0.000 0.000 0.252 85 V C 2.447 178.567 176.094 0.044 0.000 1.065 85 V CA 2.320 64.639 62.300 0.031 0.000 1.083 85 V CB -0.659 31.177 31.823 0.021 0.000 0.692 85 V HN 1.059 nan 8.190 nan 0.000 0.468 86 S N -1.876 113.867 115.700 0.073 0.000 2.527 86 S HA 0.032 4.502 4.470 0.000 0.000 0.222 86 S C 0.386 175.082 174.600 0.161 0.000 0.985 86 S CA 0.246 58.502 58.200 0.093 0.000 0.921 86 S CB -0.197 63.058 63.200 0.092 0.000 0.772 86 S HN 0.577 nan 8.310 nan 0.000 0.529 87 Y N 1.863 122.166 120.300 0.006 0.000 2.359 87 Y HA 0.346 4.896 4.550 0.000 0.000 0.336 87 Y C -0.740 175.160 175.900 -0.000 0.000 1.098 87 Y CA -0.670 57.433 58.100 0.005 0.000 1.272 87 Y CB 1.013 39.478 38.460 0.008 0.000 1.112 87 Y HN 0.098 nan 8.280 nan 0.000 0.481 88 Q N 4.978 124.701 119.800 -0.127 0.000 3.027 88 Q HA 0.309 4.649 4.340 0.000 0.000 0.260 88 Q C -0.675 175.273 176.000 -0.087 0.000 1.379 88 Q CA -0.043 55.719 55.803 -0.068 0.000 1.038 88 Q CB 0.249 28.948 28.738 -0.066 0.000 1.578 88 Q HN 0.669 nan 8.270 nan 0.000 0.571 89 T N -2.395 112.159 114.554 -0.000 0.000 2.830 89 T HA 0.380 4.730 4.350 0.000 0.000 0.322 89 T C -2.980 171.778 174.700 0.096 0.000 1.501 89 T CA -1.973 60.145 62.100 0.030 0.000 1.036 89 T CB 1.407 70.283 68.868 0.013 0.000 1.379 89 T HN -0.052 nan 8.240 nan 0.000 0.493 90 P HA 0.419 nan 4.420 nan 0.000 0.265 90 P C -1.063 176.273 177.300 0.060 0.000 1.193 90 P CA -0.343 62.783 63.100 0.044 0.000 0.765 90 P CB 0.445 32.159 31.700 0.023 0.000 0.823 91 V N 3.635 123.565 119.914 0.027 0.000 2.612 91 V HA 0.213 4.333 4.120 0.000 0.000 0.301 91 V C -0.367 175.705 176.094 -0.036 0.000 1.059 91 V CA -0.848 61.457 62.300 0.008 0.000 0.886 91 V CB 1.896 33.718 31.823 -0.003 0.000 1.007 91 V HN 0.375 nan 8.190 nan 0.000 0.426 92 N N 4.513 123.195 118.700 -0.030 0.000 2.427 92 N HA 0.236 4.976 4.740 0.000 0.000 0.269 92 N C 0.787 176.270 175.510 -0.046 0.000 1.235 92 N CA 0.064 53.086 53.050 -0.047 0.000 0.934 92 N CB 1.044 39.516 38.487 -0.025 0.000 1.121 92 N HN 0.613 nan 8.380 nan 0.000 0.480 93 L N 1.264 122.415 121.223 -0.120 0.000 2.221 93 L HA 0.229 4.569 4.340 0.000 0.000 0.202 93 L C 0.332 177.218 176.870 0.027 0.000 1.074 93 L CA 0.777 55.533 54.840 -0.141 0.000 0.795 93 L CB 0.025 41.649 42.059 -0.725 0.000 0.960 93 L HN 0.297 nan 8.230 nan 0.000 0.458 94 L N -0.821 120.363 121.223 -0.064 0.000 2.408 94 L HA 0.516 4.857 4.340 0.000 0.000 0.268 94 L C -0.600 176.227 176.870 -0.072 0.000 0.986 94 L CA -0.168 54.671 54.840 -0.002 0.000 0.820 94 L CB 2.149 44.205 42.059 -0.005 0.000 1.303 94 L HN -0.143 nan 8.230 nan 0.000 0.411 95 S N 1.855 117.540 115.700 -0.026 0.000 2.537 95 S HA 0.950 5.421 4.470 0.000 0.000 0.270 95 S C -1.659 172.946 174.600 0.009 0.000 1.142 95 S CA -0.075 58.104 58.200 -0.035 0.000 0.870 95 S CB 2.022 65.211 63.200 -0.017 0.000 1.112 95 S HN 0.907 nan 8.310 nan 0.000 0.466 96 A N 3.405 126.240 122.820 0.025 0.000 2.594 96 A HA 0.759 5.079 4.320 0.000 0.000 0.296 96 A C -1.621 175.999 177.584 0.060 0.000 1.061 96 A CA -0.657 51.414 52.037 0.057 0.000 0.689 96 A CB 0.889 19.947 19.000 0.095 0.000 1.280 96 A HN 0.786 nan 8.150 nan 0.000 0.406 97 I N 0.207 120.795 120.570 0.029 0.000 2.846 97 I HA 0.851 5.021 4.170 0.000 0.000 0.307 97 I C -0.093 176.008 176.117 -0.028 0.000 1.053 97 I CA -1.030 60.264 61.300 -0.010 0.000 1.050 97 I CB 2.370 40.349 38.000 -0.035 0.000 1.239 97 I HN 0.761 nan 8.210 nan 0.000 0.439 98 R N 2.044 122.490 120.500 -0.091 0.000 2.680 98 R HA 0.575 4.915 4.340 0.000 0.000 0.269 98 R C -1.807 174.367 176.300 -0.210 0.000 1.026 98 R CA -0.592 55.441 56.100 -0.112 0.000 0.889 98 R CB 2.025 32.286 30.300 -0.064 0.000 1.241 98 R HN 0.756 nan 8.270 nan 0.000 0.463 99 S N 2.778 118.350 115.700 -0.215 0.000 2.775 99 S HA 0.437 4.907 4.470 0.000 0.000 0.277 99 S C -2.404 171.994 174.600 -0.336 0.000 1.156 99 S CA -1.049 56.982 58.200 -0.281 0.000 1.081 99 S CB 2.023 65.106 63.200 -0.196 0.000 1.054 99 S HN 0.567 nan 8.310 nan 0.000 0.482 100 P HA 0.273 nan 4.420 nan 0.000 0.226 100 P C -0.331 176.650 177.300 -0.531 0.000 1.161 100 P CA 0.151 62.843 63.100 -0.680 0.000 0.804 100 P CB 0.123 30.898 31.700 -1.542 0.000 0.829 101 c N 1.514 119.837 118.600 -0.462 0.000 2.291 101 c HA 0.454 5.024 4.570 0.000 0.000 0.322 101 c C 0.276 174.272 174.090 -0.156 0.000 1.205 101 c CA -0.507 55.646 56.329 -0.294 0.000 1.495 101 c CB -0.206 42.129 42.510 -0.292 0.000 2.127 101 c HN 0.224 nan 8.230 nan 0.000 0.452 112 N N 2.128 120.865 118.700 0.062 0.000 2.529 112 N HA 0.439 5.179 4.740 0.000 0.000 0.278 112 N C -2.829 172.727 175.510 0.076 0.000 1.146 112 N CA -0.960 52.132 53.050 0.069 0.000 0.980 112 N CB 1.092 39.629 38.487 0.082 0.000 1.124 112 N HN 0.264 nan 8.380 nan 0.000 0.458 113 P HA 0.137 nan 4.420 nan 0.000 0.276 113 P C -0.484 176.850 177.300 0.057 0.000 1.235 113 P CA -0.273 62.792 63.100 -0.058 0.000 0.772 113 P CB 0.352 32.076 31.700 0.040 0.000 0.871 114 W N 3.160 124.406 121.300 -0.090 0.000 2.706 114 W HA 0.589 5.249 4.660 0.000 0.000 0.346 114 W C -1.948 174.439 176.519 -0.220 0.000 1.071 114 W CA -0.968 56.352 57.345 -0.043 0.000 1.206 114 W CB 0.498 29.923 29.460 -0.059 0.000 1.413 114 W HN 0.303 nan 8.180 nan 0.000 0.542 115 Y N 1.154 121.680 120.300 0.378 0.000 2.406 115 Y HA 0.276 4.826 4.550 0.000 0.000 0.340 115 Y C -0.158 175.952 175.900 0.350 0.000 0.975 115 Y CA -0.853 57.412 58.100 0.275 0.000 1.056 115 Y CB 2.190 40.721 38.460 0.118 0.000 1.210 115 Y HN 0.286 nan 8.280 nan 0.000 0.448 116 E N 4.924 125.431 120.200 0.512 0.000 2.279 116 E HA 0.347 4.697 4.350 0.000 0.000 0.252 116 E C -2.927 173.903 176.600 0.385 0.000 0.894 116 E CA -2.090 54.553 56.400 0.406 0.000 0.785 116 E CB 2.169 32.080 29.700 0.353 0.000 1.237 116 E HN 0.289 nan 8.360 nan 0.000 0.418 117 P HA 0.498 nan 4.420 nan 0.000 0.284 117 P C -0.270 177.172 177.300 0.238 0.000 1.258 117 P CA -0.530 62.702 63.100 0.220 0.000 0.824 117 P CB 1.374 33.187 31.700 0.187 0.000 1.038 118 I N 1.664 122.369 120.570 0.226 0.000 2.586 118 I HA 0.293 4.463 4.170 0.000 0.000 0.288 118 I C -1.338 174.963 176.117 0.306 0.000 1.147 118 I CA -0.725 60.738 61.300 0.272 0.000 1.047 118 I CB 2.012 40.210 38.000 0.330 0.000 1.244 118 I HN 0.346 nan 8.210 nan 0.000 0.429 119 Y N 7.096 127.514 120.300 0.196 0.000 2.364 119 Y HA 0.730 5.280 4.550 0.000 0.000 0.340 119 Y C -1.307 174.712 175.900 0.198 0.000 0.975 119 Y CA -0.569 57.655 58.100 0.206 0.000 1.089 119 Y CB 1.375 39.947 38.460 0.186 0.000 1.192 119 Y HN 0.350 nan 8.280 nan 0.000 0.454 120 L N 5.366 126.529 121.223 -0.101 0.000 2.381 120 L HA 0.938 5.278 4.340 0.000 0.000 0.268 120 L C -0.371 176.527 176.870 0.048 0.000 0.997 120 L CA -1.111 53.752 54.840 0.039 0.000 0.818 120 L CB 2.295 44.302 42.059 -0.088 0.000 1.310 120 L HN 0.858 nan 8.230 nan 0.000 0.416 121 G N 0.601 109.574 108.800 0.288 0.000 2.476 121 G HA2 0.577 4.537 3.960 0.000 0.000 0.309 121 G HA3 0.577 4.537 3.960 0.000 0.000 0.309 121 G C -1.212 173.908 174.900 0.367 0.000 1.575 121 G CA 0.027 45.364 45.100 0.395 0.000 0.913 121 G HN 0.933 nan 8.290 nan 0.000 0.623 122 G N -0.903 108.143 108.800 0.411 0.000 2.559 122 G HA2 0.678 4.638 3.960 0.000 0.000 0.291 122 G HA3 0.678 4.638 3.960 0.000 0.000 0.291 122 G C -1.413 173.618 174.900 0.217 0.000 1.424 122 G CA -0.395 44.854 45.100 0.249 0.000 0.786 122 G HN 1.207 nan 8.290 nan 0.000 0.485 123 V N 0.422 120.277 119.914 -0.098 0.000 2.432 123 V HA 0.650 4.770 4.120 0.000 0.000 0.275 123 V C -0.858 175.029 176.094 -0.345 0.000 1.043 123 V CA -0.120 62.146 62.300 -0.055 0.000 0.925 123 V CB 0.444 32.237 31.823 -0.050 0.000 0.985 123 V HN 0.473 nan 8.190 nan 0.000 0.466 124 F N 2.345 122.358 119.950 0.106 0.000 2.561 124 F HA 0.454 4.981 4.527 0.000 0.000 0.313 124 F C 0.049 175.922 175.800 0.121 0.000 1.126 124 F CA -0.851 57.204 58.000 0.092 0.000 0.918 124 F CB 2.034 41.081 39.000 0.077 0.000 1.199 124 F HN 0.463 nan 8.300 nan 0.000 0.444 125 Q N 4.018 123.956 119.800 0.230 0.000 2.281 125 Q HA 0.550 4.891 4.340 0.000 0.000 0.267 125 Q C -1.759 174.363 176.000 0.205 0.000 1.053 125 Q CA 0.344 56.259 55.803 0.186 0.000 0.905 125 Q CB 0.474 29.276 28.738 0.107 0.000 1.195 125 Q HN 0.707 nan 8.270 nan 0.000 0.398 126 L N 2.678 124.047 121.223 0.242 0.000 2.301 126 L HA 0.641 4.981 4.340 0.000 0.000 0.264 126 L C -0.025 176.928 176.870 0.139 0.000 1.016 126 L CA -1.165 53.770 54.840 0.158 0.000 0.821 126 L CB 2.078 44.170 42.059 0.055 0.000 1.346 126 L HN 0.618 nan 8.230 nan 0.000 0.429 127 E N 0.690 120.932 120.200 0.069 0.000 2.299 127 E HA 0.412 4.762 4.350 0.000 0.000 0.265 127 E C -2.544 174.075 176.600 0.031 0.000 0.911 127 E CA -2.118 54.319 56.400 0.062 0.000 0.789 127 E CB 1.887 31.617 29.700 0.050 0.000 1.246 127 E HN 0.189 nan 8.360 nan 0.000 0.427 128 P HA 0.080 nan 4.420 nan 0.000 0.262 128 P C 0.573 177.875 177.300 0.003 0.000 1.199 128 P CA 0.921 64.033 63.100 0.019 0.000 0.763 128 P CB 0.283 32.001 31.700 0.029 0.000 0.790 129 G N 2.359 111.150 108.800 -0.015 0.000 2.231 129 G HA2 -0.162 3.798 3.960 0.000 0.000 0.206 129 G HA3 -0.162 3.798 3.960 0.000 0.000 0.206 129 G C -0.177 174.708 174.900 -0.025 0.000 0.996 129 G CA -0.512 44.578 45.100 -0.015 0.000 0.645 129 G HN 0.463 nan 8.290 nan 0.000 0.498 130 D N 1.455 121.831 120.400 -0.040 0.000 2.425 130 D HA 0.426 5.066 4.640 0.000 0.000 0.247 130 D C 0.836 177.094 176.300 -0.070 0.000 1.147 130 D CA 0.300 54.271 54.000 -0.048 0.000 0.879 130 D CB 0.523 41.286 40.800 -0.062 0.000 1.179 130 D HN 0.387 nan 8.370 nan 0.000 0.456 131 R N 2.396 122.869 120.500 -0.046 0.000 2.338 131 R HA 0.477 4.817 4.340 0.000 0.000 0.317 131 R C -0.429 175.850 176.300 -0.035 0.000 0.968 131 R CA -0.762 55.315 56.100 -0.039 0.000 0.849 131 R CB 1.283 31.576 30.300 -0.012 0.000 1.128 131 R HN 0.289 nan 8.270 nan 0.000 0.448 132 L N 2.260 123.466 121.223 -0.028 0.000 2.296 132 L HA 0.374 4.714 4.340 0.000 0.000 0.286 132 L C 0.126 177.074 176.870 0.131 0.000 1.023 132 L CA -0.545 54.310 54.840 0.026 0.000 0.812 132 L CB 1.849 43.924 42.059 0.027 0.000 1.223 132 L HN 0.682 nan 8.230 nan 0.000 0.421 133 S N 2.088 117.816 115.700 0.048 0.000 2.502 133 S HA 0.809 5.279 4.470 0.000 0.000 0.304 133 S C -0.519 173.963 174.600 -0.197 0.000 1.097 133 S CA -0.738 57.473 58.200 0.018 0.000 1.045 133 S CB 2.033 65.256 63.200 0.038 0.000 1.019 133 S HN 0.652 nan 8.310 nan 0.000 0.481 134 A N 3.425 126.003 122.820 -0.403 0.000 2.273 134 A HA 0.663 4.983 4.320 0.000 0.000 0.320 134 A C -0.008 177.597 177.584 0.035 0.000 1.358 134 A CA -0.646 51.108 52.037 -0.471 0.000 0.910 134 A CB 0.162 18.423 19.000 -1.232 0.000 1.159 134 A HN 0.889 nan 8.150 nan 0.000 0.526 135 E N 1.489 121.716 120.200 0.044 0.000 2.281 135 E HA 0.743 5.093 4.350 0.000 0.000 0.262 135 E C -0.691 176.033 176.600 0.206 0.000 0.933 135 E CA -0.774 55.690 56.400 0.107 0.000 0.809 135 E CB 2.486 32.218 29.700 0.053 0.000 1.242 135 E HN 0.731 nan 8.360 nan 0.000 0.418 136 I N -1.270 119.397 120.570 0.162 0.000 2.969 136 I HA 0.379 4.549 4.170 0.000 0.000 0.307 136 I C 0.526 176.737 176.117 0.158 0.000 1.149 136 I CA -1.024 60.409 61.300 0.222 0.000 1.008 136 I CB 1.834 39.995 38.000 0.268 0.000 1.232 136 I HN 0.415 nan 8.210 nan 0.000 0.435 137 N N 2.505 121.297 118.700 0.153 0.000 2.250 137 N HA -0.047 4.693 4.740 0.000 0.000 0.181 137 N C 0.296 175.877 175.510 0.119 0.000 1.017 137 N CA 0.873 53.983 53.050 0.099 0.000 0.866 137 N CB -0.002 38.518 38.487 0.055 0.000 0.985 137 N HN 0.556 nan 8.380 nan 0.000 0.429 138 R N 0.935 121.551 120.500 0.194 0.000 2.396 138 R HA 0.337 4.677 4.340 0.000 0.000 0.292 138 R C -1.929 174.541 176.300 0.283 0.000 1.240 138 R CA -1.878 54.366 56.100 0.240 0.000 1.270 138 R CB 1.260 31.754 30.300 0.323 0.000 1.108 138 R HN 0.166 nan 8.270 nan 0.000 0.573 139 P HA -0.139 nan 4.420 nan 0.000 0.218 139 P C 0.686 177.993 177.300 0.012 0.000 1.149 139 P CA 1.067 64.205 63.100 0.064 0.000 0.817 139 P CB 0.308 32.021 31.700 0.021 0.000 0.785 140 D N -1.837 118.544 120.400 -0.031 0.000 2.350 140 D HA -0.185 4.455 4.640 0.000 0.000 0.216 140 D C 1.146 177.293 176.300 -0.255 0.000 0.968 140 D CA 1.055 54.949 54.000 -0.176 0.000 0.894 140 D CB -1.194 39.445 40.800 -0.269 0.000 0.909 140 D HN 0.301 nan 8.370 nan 0.000 0.520 141 Y N 0.113 120.456 120.300 0.073 0.000 2.458 141 Y HA 0.285 4.835 4.550 0.000 0.000 0.256 141 Y C 1.351 177.264 175.900 0.021 0.000 1.159 141 Y CA -0.722 57.451 58.100 0.121 0.000 1.261 141 Y CB 0.511 39.188 38.460 0.361 0.000 1.119 141 Y HN -0.151 nan 8.280 nan 0.000 0.524 142 L N 0.984 122.161 121.223 -0.077 0.000 2.472 142 L HA -0.066 4.274 4.340 0.000 0.000 0.273 142 L C 0.038 176.535 176.870 -0.621 0.000 1.254 142 L CA 0.888 55.441 54.840 -0.479 0.000 0.823 142 L CB 0.295 41.991 42.059 -0.606 0.000 1.096 142 L HN 0.152 nan 8.230 nan 0.000 0.521 143 D N 0.250 120.208 120.400 -0.738 0.000 2.616 143 D HA 0.189 4.829 4.640 0.000 0.000 0.238 143 D C -0.475 175.584 176.300 -0.402 0.000 1.354 143 D CA -0.333 53.352 54.000 -0.525 0.000 0.970 143 D CB 0.917 41.597 40.800 -0.200 0.000 1.369 143 D HN 0.269 nan 8.370 nan 0.000 0.585 144 F N 1.672 121.604 119.950 -0.031 0.000 2.639 144 F HA 0.261 4.789 4.527 0.000 0.000 0.302 144 F C 2.175 177.983 175.800 0.013 0.000 1.097 144 F CA -0.455 57.536 58.000 -0.015 0.000 1.294 144 F CB 0.450 39.431 39.000 -0.031 0.000 1.027 144 F HN 0.402 nan 8.300 nan 0.000 0.550 145 A N 0.578 123.472 122.820 0.125 0.000 1.870 145 A HA -0.207 4.113 4.320 0.000 0.000 0.219 145 A C 1.306 178.953 177.584 0.106 0.000 1.286 145 A CA 1.544 53.640 52.037 0.099 0.000 0.682 145 A CB -0.573 18.473 19.000 0.076 0.000 0.844 145 A HN 0.322 nan 8.150 nan 0.000 0.460 146 E N -0.273 119.989 120.200 0.104 0.000 2.250 146 E HA 0.434 4.784 4.350 0.000 0.000 0.265 146 E C -0.098 176.581 176.600 0.131 0.000 1.033 146 E CA 0.053 56.512 56.400 0.099 0.000 0.888 146 E CB 1.241 30.988 29.700 0.078 0.000 1.151 146 E HN 0.569 nan 8.360 nan 0.000 0.412 147 S N -0.910 114.863 115.700 0.122 0.000 2.617 147 S HA 0.477 4.947 4.470 0.000 0.000 0.269 147 S C 1.002 175.712 174.600 0.183 0.000 1.292 147 S CA -0.056 58.234 58.200 0.150 0.000 1.010 147 S CB 1.191 64.462 63.200 0.119 0.000 0.944 147 S HN 0.851 nan 8.310 nan 0.000 0.536 148 G N 0.724 109.680 108.800 0.260 0.000 2.157 148 G HA2 -0.250 3.710 3.960 0.000 0.000 0.248 148 G HA3 -0.250 3.710 3.960 0.000 0.000 0.248 148 G C 0.482 175.635 174.900 0.421 0.000 0.979 148 G CA 0.529 45.837 45.100 0.347 0.000 0.650 148 G HN 0.692 nan 8.290 nan 0.000 0.529 149 Q N -1.186 118.799 119.800 0.307 0.000 2.373 149 Q HA 0.358 4.698 4.340 0.000 0.000 0.210 149 Q C 0.452 176.511 176.000 0.097 0.000 0.913 149 Q CA 1.135 57.058 55.803 0.200 0.000 0.911 149 Q CB 1.134 29.960 28.738 0.146 0.000 1.040 149 Q HN 0.489 nan 8.270 nan 0.000 0.521 150 V N 1.657 121.679 119.914 0.181 0.000 2.447 150 V HA 0.378 4.498 4.120 0.000 0.000 0.292 150 V C -1.179 175.115 176.094 0.333 0.000 1.021 150 V CA -0.946 61.419 62.300 0.110 0.000 0.850 150 V CB 0.508 32.423 31.823 0.155 0.000 1.005 150 V HN 0.203 nan 8.190 nan 0.000 0.426 151 Y N 3.273 123.778 120.300 0.341 0.000 2.689 151 Y HA 0.916 5.466 4.550 0.000 0.000 0.333 151 Y C -1.631 174.223 175.900 -0.077 0.000 1.190 151 Y CA -2.253 55.941 58.100 0.157 0.000 1.063 151 Y CB 1.741 40.175 38.460 -0.045 0.000 1.294 151 Y HN 0.432 nan 8.280 nan 0.000 0.466 152 F N 0.565 120.217 119.950 -0.497 0.000 2.623 152 F HA 0.782 5.309 4.527 0.000 0.000 0.323 152 F C -1.016 174.294 175.800 -0.818 0.000 1.158 152 F CA -1.013 56.503 58.000 -0.806 0.000 1.030 152 F CB 1.858 39.928 39.000 -1.551 0.000 1.280 152 F HN 1.012 nan 8.300 nan 0.000 0.474 153 G N 5.911 114.035 108.800 -1.127 0.000 2.733 153 G HA2 0.663 4.623 3.960 0.000 0.000 0.297 153 G HA3 0.663 4.623 3.960 0.000 0.000 0.297 153 G C -1.973 172.341 174.900 -0.977 0.000 1.422 153 G CA -0.731 43.658 45.100 -1.185 0.000 0.942 153 G HN 0.999 nan 8.290 nan 0.000 0.510 154 I N -0.839 119.442 120.570 -0.482 0.000 2.730 154 I HA 0.892 5.062 4.170 0.000 0.000 0.298 154 I C -1.506 174.670 176.117 0.098 0.000 1.089 154 I CA -1.403 59.818 61.300 -0.132 0.000 1.041 154 I CB 2.637 40.536 38.000 -0.169 0.000 1.235 154 I HN 0.566 nan 8.210 nan 0.000 0.423 155 I N 4.005 124.718 120.570 0.239 0.000 2.692 155 I HA 0.705 4.875 4.170 0.000 0.000 0.293 155 I C -0.682 175.474 176.117 0.065 0.000 1.200 155 I CA -0.612 60.793 61.300 0.176 0.000 1.036 155 I CB 2.011 40.096 38.000 0.142 0.000 1.258 155 I HN 0.936 nan 8.210 nan 0.000 0.421 156 A N 7.912 130.629 122.820 -0.172 0.000 2.320 156 A HA 0.658 4.978 4.320 0.000 0.000 0.287 156 A C -0.691 176.739 177.584 -0.258 0.000 1.181 156 A CA -0.309 51.377 52.037 -0.585 0.000 0.831 156 A CB 0.365 18.882 19.000 -0.805 0.000 1.102 156 A HN 0.711 nan 8.150 nan 0.000 0.513 157 L N 0.000 121.096 121.223 -0.212 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 157 L CB 0.000 42.027 42.059 -0.054 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502