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 2z51_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVPLTEENVE SVLDEIRPYL MSDGGNVALH EIDGNVVRVK LQGACGSCPS DATA SEQUENCE STMTMKMGIE RRLMEKIPEI VAVEALPDEE TGLELNEENI EKVLEEIRPY DATA SEQUENCE LIGTADGSLD LVEIEDPIVK IRITGPAAGV MTVRVAVTQK LREKIPSIAA DATA SEQUENCE VQLI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 V N -1.723 118.192 119.914 0.002 0.000 3.078 2 V HA 0.921 5.044 4.120 0.004 0.000 0.311 2 V C -2.809 173.286 176.094 0.001 0.000 1.138 2 V CA -1.740 60.561 62.300 0.001 0.000 1.007 2 V CB 2.053 33.876 31.823 0.000 0.000 1.045 2 V HN 0.382 nan 8.190 nan 0.000 0.432 3 P HA 0.271 nan 4.420 nan 0.000 0.274 3 P C -0.728 176.572 177.300 0.001 0.000 1.246 3 P CA -0.357 62.743 63.100 0.001 0.000 0.795 3 P CB 1.030 32.730 31.700 -0.000 0.000 1.006 4 L N 2.418 123.642 121.223 0.001 0.000 2.363 4 L HA 0.322 4.665 4.340 0.004 0.000 0.286 4 L C 0.037 176.907 176.870 -0.001 0.000 1.106 4 L CA 0.734 55.575 54.840 0.001 0.000 0.859 4 L CB -1.125 40.936 42.059 0.002 0.000 1.223 4 L HN 0.587 nan 8.230 nan 0.000 0.446 5 T N -0.333 114.220 114.554 -0.001 0.000 2.864 5 T HA 0.416 4.768 4.350 0.004 0.000 0.299 5 T C 0.690 175.388 174.700 -0.004 0.000 1.166 5 T CA -0.646 61.452 62.100 -0.004 0.000 1.007 5 T CB 1.099 69.965 68.868 -0.004 0.000 1.219 5 T HN 0.545 nan 8.240 nan 0.000 0.506 6 E N 0.329 120.525 120.200 -0.007 0.000 2.058 6 E HA -0.170 4.182 4.350 0.004 0.000 0.194 6 E C 1.619 178.216 176.600 -0.005 0.000 0.997 6 E CA 1.577 57.972 56.400 -0.007 0.000 0.801 6 E CB -0.016 29.676 29.700 -0.013 0.000 0.746 6 E HN 0.695 nan 8.360 nan 0.000 0.450 7 E N 0.684 120.880 120.200 -0.005 0.000 2.106 7 E HA -0.125 4.227 4.350 0.004 0.000 0.192 7 E C 1.653 178.251 176.600 -0.003 0.000 0.984 7 E CA 0.726 57.123 56.400 -0.005 0.000 0.806 7 E CB -0.207 29.490 29.700 -0.005 0.000 0.750 7 E HN 0.162 nan 8.360 nan 0.000 0.458 8 N N -0.033 118.665 118.700 -0.003 0.000 2.216 8 N HA -0.075 4.668 4.740 0.004 0.000 0.183 8 N C 1.777 177.287 175.510 0.000 0.000 1.017 8 N CA 0.708 53.757 53.050 -0.002 0.000 0.861 8 N CB -0.266 38.220 38.487 -0.001 0.000 0.986 8 N HN 0.026 nan 8.380 nan 0.000 0.428 9 V N 1.755 121.670 119.914 0.002 0.000 2.287 9 V HA -0.223 3.899 4.120 0.004 0.000 0.248 9 V C 2.035 178.132 176.094 0.004 0.000 1.053 9 V CA 1.635 63.938 62.300 0.005 0.000 1.027 9 V CB -0.486 31.341 31.823 0.007 0.000 0.646 9 V HN 0.337 nan 8.190 nan 0.000 0.447 10 E N 0.071 120.273 120.200 0.002 0.000 2.118 10 E HA -0.183 4.169 4.350 0.004 0.000 0.195 10 E C 2.384 178.983 176.600 -0.002 0.000 0.992 10 E CA 1.612 58.013 56.400 0.002 0.000 0.804 10 E CB -0.212 29.489 29.700 0.000 0.000 0.741 10 E HN 0.560 nan 8.360 nan 0.000 0.458 11 S N 0.368 116.066 115.700 -0.004 0.000 2.368 11 S HA -0.118 4.354 4.470 0.004 0.000 0.224 11 S C 2.211 176.805 174.600 -0.010 0.000 1.029 11 S CA 0.893 59.088 58.200 -0.008 0.000 0.988 11 S CB -0.121 63.074 63.200 -0.008 0.000 0.838 11 S HN 0.062 nan 8.310 nan 0.000 0.462 12 V N 2.346 122.257 119.914 -0.005 0.000 2.407 12 V HA -0.129 3.993 4.120 0.004 0.000 0.248 12 V C 2.154 178.245 176.094 -0.004 0.000 1.055 12 V CA 1.352 63.650 62.300 -0.004 0.000 1.049 12 V CB -0.809 31.015 31.823 0.003 0.000 0.662 12 V HN 0.418 nan 8.190 nan 0.000 0.455 13 L N -0.240 120.983 121.223 0.000 0.000 2.046 13 L HA -0.193 4.150 4.340 0.004 0.000 0.208 13 L C 2.394 179.257 176.870 -0.011 0.000 1.077 13 L CA 1.553 56.394 54.840 0.002 0.000 0.747 13 L CB -0.830 41.234 42.059 0.008 0.000 0.896 13 L HN 0.326 nan 8.230 nan 0.000 0.432 14 D N 0.221 120.611 120.400 -0.016 0.000 2.149 14 D HA -0.196 4.446 4.640 0.004 0.000 0.198 14 D C 2.063 178.333 176.300 -0.050 0.000 0.990 14 D CA 1.202 55.186 54.000 -0.028 0.000 0.839 14 D CB -0.071 40.714 40.800 -0.025 0.000 0.948 14 D HN 0.447 nan 8.370 nan 0.000 0.460 15 E N -0.022 120.146 120.200 -0.053 0.000 2.208 15 E HA -0.073 4.279 4.350 0.004 0.000 0.193 15 E C 2.155 178.670 176.600 -0.141 0.000 0.988 15 E CA 0.462 56.809 56.400 -0.088 0.000 0.828 15 E CB 0.007 29.669 29.700 -0.063 0.000 0.763 15 E HN 0.501 nan 8.360 nan 0.000 0.478 16 I N -2.423 118.096 120.570 -0.084 0.000 3.860 16 I HA 0.117 4.289 4.170 0.004 0.000 0.319 16 I C 1.872 177.960 176.117 -0.048 0.000 1.279 16 I CA -0.058 61.199 61.300 -0.073 0.000 1.220 16 I CB 0.128 38.156 38.000 0.046 0.000 1.027 16 I HN -0.165 nan 8.210 nan 0.000 0.428 17 R N 1.709 122.179 120.500 -0.049 0.000 2.117 17 R HA -0.088 4.254 4.340 0.004 0.000 0.243 17 R C -0.424 175.859 176.300 -0.028 0.000 1.143 17 R CA 1.843 57.929 56.100 -0.022 0.000 0.968 17 R CB -1.599 28.687 30.300 -0.023 0.000 0.863 17 R HN 0.403 nan 8.270 nan 0.000 0.444 18 P HA -0.144 nan 4.420 nan 0.000 0.218 18 P C 0.603 177.924 177.300 0.035 0.000 1.149 18 P CA 1.258 64.309 63.100 -0.081 0.000 0.817 18 P CB -0.003 31.585 31.700 -0.187 0.000 0.785 19 Y N -0.818 119.483 120.300 0.001 0.000 2.153 19 Y HA -0.045 4.507 4.550 0.004 0.000 0.289 19 Y C 2.367 178.267 175.900 0.001 0.000 1.127 19 Y CA 0.397 58.497 58.100 0.001 0.000 1.131 19 Y CB -1.695 36.766 38.460 0.001 0.000 0.995 19 Y HN -0.172 nan 8.280 nan 0.000 0.505 20 L N -0.737 120.593 121.223 0.179 0.000 1.990 20 L HA -0.303 4.039 4.340 0.004 0.000 0.213 20 L C 2.404 179.314 176.870 0.067 0.000 1.072 20 L CA 1.785 56.682 54.840 0.096 0.000 0.755 20 L CB -0.616 41.483 42.059 0.066 0.000 0.889 20 L HN 0.240 nan 8.230 nan 0.000 0.432 21 M N -1.382 118.252 119.600 0.056 0.000 2.254 21 M HA -0.140 4.343 4.480 0.004 0.000 0.265 21 M C 2.405 178.730 176.300 0.041 0.000 1.066 21 M CA 1.151 56.474 55.300 0.037 0.000 1.123 21 M CB -0.237 32.377 32.600 0.023 0.000 1.388 21 M HN 0.136 nan 8.290 nan 0.000 0.425 22 S N 0.491 116.228 115.700 0.062 0.000 2.399 22 S HA -0.124 4.348 4.470 0.004 0.000 0.231 22 S C 1.133 175.759 174.600 0.043 0.000 1.022 22 S CA 1.156 59.391 58.200 0.058 0.000 0.983 22 S CB -0.275 62.978 63.200 0.090 0.000 0.803 22 S HN 0.433 nan 8.310 nan 0.000 0.480 23 D N 0.062 120.489 120.400 0.045 0.000 2.340 23 D HA 0.236 4.879 4.640 0.004 0.000 0.220 23 D C 1.341 177.652 176.300 0.019 0.000 1.039 23 D CA 0.642 54.658 54.000 0.027 0.000 0.866 23 D CB 0.041 40.856 40.800 0.025 0.000 0.913 23 D HN 0.454 nan 8.370 nan 0.000 0.523 24 G N -0.118 108.695 108.800 0.021 0.000 2.132 24 G HA2 -0.105 3.858 3.960 0.004 0.000 0.228 24 G HA3 -0.105 3.858 3.960 0.004 0.000 0.228 24 G C 0.582 175.491 174.900 0.015 0.000 1.000 24 G CA -0.049 45.060 45.100 0.015 0.000 0.693 24 G HN 0.641 nan 8.290 nan 0.000 0.515 25 G N -1.235 107.577 108.800 0.021 0.000 2.816 25 G HA2 0.763 4.725 3.960 0.004 0.000 0.288 25 G HA3 0.763 4.725 3.960 0.004 0.000 0.288 25 G C -0.787 174.126 174.900 0.022 0.000 1.334 25 G CA -0.015 45.097 45.100 0.019 0.000 0.978 25 G HN 0.573 nan 8.290 nan 0.000 0.493 26 N N -2.536 116.176 118.700 0.020 0.000 3.308 26 N HA 0.620 5.363 4.740 0.004 0.000 0.276 26 N C -1.961 173.560 175.510 0.019 0.000 1.533 26 N CA -0.255 52.807 53.050 0.020 0.000 0.878 26 N CB 1.873 40.370 38.487 0.016 0.000 1.566 26 N HN 0.821 nan 8.380 nan 0.000 0.546 27 V N -0.422 119.504 119.914 0.019 0.000 3.120 27 V HA 0.905 5.027 4.120 0.004 0.000 0.303 27 V C -1.658 174.450 176.094 0.023 0.000 1.238 27 V CA -0.327 61.986 62.300 0.021 0.000 1.008 27 V CB 1.687 33.524 31.823 0.024 0.000 1.064 27 V HN 0.969 nan 8.190 nan 0.000 0.434 28 A N 4.679 127.516 122.820 0.029 0.000 2.393 28 A HA 0.808 5.130 4.320 0.004 0.000 0.306 28 A C -1.162 176.454 177.584 0.053 0.000 1.050 28 A CA -0.678 51.382 52.037 0.037 0.000 0.724 28 A CB 1.562 20.586 19.000 0.040 0.000 1.248 28 A HN 1.524 nan 8.150 nan 0.000 0.424 29 L N 1.808 123.060 121.223 0.048 0.000 2.499 29 L HA 0.266 4.608 4.340 0.004 0.000 0.273 29 L C 0.893 177.820 176.870 0.095 0.000 1.195 29 L CA 0.939 55.814 54.840 0.058 0.000 0.882 29 L CB 0.122 42.198 42.059 0.029 0.000 1.133 29 L HN 0.938 nan 8.230 nan 0.000 0.483 30 H N 3.275 122.347 119.070 0.004 0.000 2.355 30 H HA 0.309 4.865 4.556 -0.000 0.000 0.312 30 H C -0.279 175.050 175.328 0.003 0.000 1.051 30 H CA 1.031 57.081 56.048 0.004 0.000 1.389 30 H CB 0.493 30.257 29.762 0.004 0.000 1.455 30 H HN 0.779 nan 8.280 nan 0.000 0.575 31 E N -0.375 119.802 120.200 -0.039 0.000 2.401 31 E HA 0.290 4.643 4.350 0.004 0.000 0.280 31 E C -1.495 175.100 176.600 -0.009 0.000 1.039 31 E CA -0.812 55.532 56.400 -0.094 0.000 0.814 31 E CB 1.452 31.053 29.700 -0.165 0.000 1.275 31 E HN 0.172 nan 8.360 nan 0.000 0.448 32 I N 1.608 122.167 120.570 -0.019 0.000 2.336 32 I HA 0.276 4.448 4.170 0.004 0.000 0.292 32 I C -0.768 175.347 176.117 -0.002 0.000 0.991 32 I CA -0.591 60.707 61.300 -0.002 0.000 1.227 32 I CB 1.289 39.286 38.000 -0.005 0.000 1.366 32 I HN 0.504 nan 8.210 nan 0.000 0.466 33 D N 5.997 126.403 120.400 0.009 0.000 2.438 33 D HA 0.430 5.072 4.640 0.004 0.000 0.257 33 D C 0.531 176.836 176.300 0.009 0.000 1.148 33 D CA 0.371 54.376 54.000 0.010 0.000 0.902 33 D CB 0.861 41.673 40.800 0.021 0.000 1.062 33 D HN 0.795 nan 8.370 nan 0.000 0.518 34 G N 4.581 113.384 108.800 0.005 0.000 2.565 34 G HA2 -0.356 3.607 3.960 0.004 0.000 0.295 34 G HA3 -0.356 3.607 3.960 0.004 0.000 0.295 34 G C 0.761 175.664 174.900 0.005 0.000 1.165 34 G CA 0.170 45.273 45.100 0.005 0.000 0.977 34 G HN 0.522 nan 8.290 nan 0.000 0.546 35 N N 0.595 119.299 118.700 0.007 0.000 2.235 35 N HA 0.290 5.032 4.740 0.004 0.000 0.209 35 N C 0.142 175.658 175.510 0.010 0.000 1.122 35 N CA 0.556 53.610 53.050 0.007 0.000 0.845 35 N CB 0.923 39.414 38.487 0.006 0.000 1.004 35 N HN 0.419 nan 8.380 nan 0.000 0.499 36 V N 1.422 121.343 119.914 0.012 0.000 2.407 36 V HA 0.297 4.419 4.120 0.004 0.000 0.278 36 V C 0.289 176.395 176.094 0.021 0.000 1.037 36 V CA -0.723 61.587 62.300 0.017 0.000 0.900 36 V CB 2.068 33.903 31.823 0.018 0.000 0.983 36 V HN -0.204 nan 8.190 nan 0.000 0.459 37 V N 6.532 126.460 119.914 0.023 0.000 2.394 37 V HA 0.467 4.589 4.120 0.004 0.000 0.282 37 V C 0.255 176.374 176.094 0.041 0.000 1.031 37 V CA -0.670 61.647 62.300 0.029 0.000 0.881 37 V CB 1.420 33.257 31.823 0.024 0.000 0.982 37 V HN 0.793 nan 8.190 nan 0.000 0.451 38 R N 3.606 124.143 120.500 0.062 0.000 2.338 38 R HA 0.720 5.062 4.340 0.004 0.000 0.317 38 R C -0.739 175.624 176.300 0.105 0.000 0.968 38 R CA -0.491 55.661 56.100 0.086 0.000 0.849 38 R CB 1.966 32.347 30.300 0.136 0.000 1.128 38 R HN 0.653 nan 8.270 nan 0.000 0.448 39 V N -0.689 119.264 119.914 0.065 0.000 3.001 39 V HA 0.566 4.689 4.120 0.004 0.000 0.314 39 V C -0.591 175.517 176.094 0.023 0.000 1.099 39 V CA -1.164 61.172 62.300 0.060 0.000 0.989 39 V CB 2.097 33.944 31.823 0.039 0.000 1.040 39 V HN 0.681 nan 8.190 nan 0.000 0.434 40 K N 2.685 123.098 120.400 0.022 0.000 2.240 40 K HA 0.624 4.947 4.320 0.004 0.000 0.271 40 K C -0.974 175.628 176.600 0.002 0.000 1.018 40 K CA -0.692 55.589 56.287 -0.011 0.000 0.874 40 K CB 1.185 33.678 32.500 -0.011 0.000 1.098 40 K HN 0.823 nan 8.250 nan 0.000 0.458 41 L N 4.440 125.661 121.223 -0.004 0.000 2.331 41 L HA 0.231 4.573 4.340 0.004 0.000 0.278 41 L C 0.279 177.150 176.870 0.003 0.000 1.106 41 L CA -0.178 54.664 54.840 0.003 0.000 0.824 41 L CB 1.104 43.164 42.059 0.002 0.000 1.142 41 L HN 0.698 nan 8.230 nan 0.000 0.443 42 Q N 1.220 121.024 119.800 0.008 0.000 2.873 42 Q HA 0.739 5.081 4.340 0.004 0.000 0.297 42 Q C 0.030 176.035 176.000 0.009 0.000 1.064 42 Q CA -0.493 55.315 55.803 0.008 0.000 0.816 42 Q CB 2.222 30.966 28.738 0.011 0.000 1.481 42 Q HN 0.788 nan 8.270 nan 0.000 0.488 43 G N -0.078 108.726 108.800 0.008 0.000 2.796 43 G HA2 -0.193 3.769 3.960 0.004 0.000 0.226 43 G HA3 -0.193 3.769 3.960 0.004 0.000 0.226 43 G C 0.492 175.396 174.900 0.006 0.000 1.381 43 G CA -0.063 45.042 45.100 0.008 0.000 0.867 43 G HN 0.799 nan 8.290 nan 0.000 0.552 44 A N -1.150 121.672 122.820 0.005 0.000 1.883 44 A HA -0.067 4.255 4.320 0.004 0.000 0.217 44 A C 2.781 180.366 177.584 0.001 0.000 1.186 44 A CA 3.155 55.193 52.037 0.001 0.000 0.624 44 A CB -1.017 17.983 19.000 0.000 0.000 0.822 44 A HN 1.606 nan 8.150 nan 0.000 0.444 45 C N -0.993 118.309 119.300 0.003 0.000 2.422 45 C HA 0.017 4.479 4.460 0.004 0.000 0.279 45 C C 2.903 177.894 174.990 0.002 0.000 1.305 45 C CA 0.504 59.523 59.018 0.002 0.000 1.757 45 C CB -1.662 26.081 27.740 0.005 0.000 1.962 45 C HN 0.727 nan 8.230 nan 0.000 0.499 46 G N -0.658 108.144 108.800 0.004 0.000 2.470 46 G HA2 -0.129 3.834 3.960 0.004 0.000 0.220 46 G HA3 -0.129 3.834 3.960 0.004 0.000 0.220 46 G C 1.577 176.477 174.900 -0.000 0.000 1.121 46 G CA 1.005 46.106 45.100 0.002 0.000 0.766 46 G HN 0.559 nan 8.290 nan 0.000 0.553 47 S N -1.088 114.612 115.700 -0.000 0.000 2.575 47 S HA 0.184 4.656 4.470 0.004 0.000 0.237 47 S C -0.009 174.589 174.600 -0.003 0.000 0.975 47 S CA -0.508 57.692 58.200 -0.000 0.000 0.960 47 S CB 0.194 63.394 63.200 0.001 0.000 0.822 47 S HN 0.311 nan 8.310 nan 0.000 0.472 48 C N 3.821 123.118 119.300 -0.005 0.000 2.492 48 C HA 0.450 4.913 4.460 0.004 0.000 0.284 48 C C -1.596 173.390 174.990 -0.006 0.000 1.082 48 C CA -2.359 56.654 59.018 -0.008 0.000 1.555 48 C CB 0.017 27.752 27.740 -0.009 0.000 1.798 48 C HN 0.278 nan 8.230 nan 0.000 0.413 49 P HA -0.189 nan 4.420 nan 0.000 0.218 49 P C 1.652 178.950 177.300 -0.004 0.000 1.150 49 P CA 2.233 65.331 63.100 -0.003 0.000 0.841 49 P CB 0.003 31.702 31.700 -0.001 0.000 0.784 50 S N -1.814 113.882 115.700 -0.006 0.000 2.453 50 S HA -0.022 4.451 4.470 0.004 0.000 0.231 50 S C 1.878 176.475 174.600 -0.006 0.000 1.005 50 S CA 1.135 59.331 58.200 -0.007 0.000 0.949 50 S CB -0.989 62.206 63.200 -0.009 0.000 0.774 50 S HN 0.062 nan 8.310 nan 0.000 0.510 51 S N 1.414 117.111 115.700 -0.006 0.000 2.517 51 S HA 0.060 4.532 4.470 0.004 0.000 0.214 51 S C 1.954 176.553 174.600 -0.002 0.000 0.991 51 S CA 0.701 58.898 58.200 -0.005 0.000 0.906 51 S CB -0.115 63.083 63.200 -0.004 0.000 0.789 51 S HN 0.910 nan 8.310 nan 0.000 0.513 52 T N 0.172 114.725 114.554 -0.002 0.000 2.951 52 T HA 0.072 4.424 4.350 0.004 0.000 0.268 52 T C 1.746 176.446 174.700 0.000 0.000 1.073 52 T CA 0.523 62.623 62.100 -0.000 0.000 1.134 52 T CB -0.234 68.634 68.868 -0.001 0.000 0.884 52 T HN 0.157 nan 8.240 nan 0.000 0.479 53 M N 2.728 122.328 119.600 -0.001 0.000 2.099 53 M HA -0.099 4.383 4.480 0.004 0.000 0.262 53 M C 2.554 178.854 176.300 -0.000 0.000 1.067 53 M CA 2.468 57.767 55.300 -0.000 0.000 1.124 53 M CB -1.160 31.439 32.600 -0.001 0.000 1.353 53 M HN 0.600 nan 8.290 nan 0.000 0.410 54 T N -1.380 113.173 114.554 -0.002 0.000 2.821 54 T HA -0.197 4.156 4.350 0.004 0.000 0.267 54 T C 1.920 176.620 174.700 0.000 0.000 1.046 54 T CA 1.636 63.734 62.100 -0.003 0.000 1.139 54 T CB -0.636 68.227 68.868 -0.008 0.000 0.871 54 T HN 0.481 nan 8.240 nan 0.000 0.454 55 M N 0.618 120.219 119.600 0.003 0.000 2.086 55 M HA -0.068 4.415 4.480 0.004 0.000 0.261 55 M C 2.579 178.887 176.300 0.012 0.000 1.067 55 M CA 1.726 57.032 55.300 0.009 0.000 1.116 55 M CB -0.204 32.401 32.600 0.009 0.000 1.348 55 M HN 0.100 nan 8.290 nan 0.000 0.407 56 K N 0.295 120.701 120.400 0.009 0.000 2.057 56 K HA -0.149 4.174 4.320 0.004 0.000 0.207 56 K C 1.800 178.407 176.600 0.011 0.000 1.049 56 K CA 1.451 57.744 56.287 0.010 0.000 0.931 56 K CB -0.224 32.280 32.500 0.007 0.000 0.714 56 K HN 0.370 nan 8.250 nan 0.000 0.440 57 M N -0.001 119.604 119.600 0.008 0.000 2.159 57 M HA -0.079 4.404 4.480 0.004 0.000 0.263 57 M C 2.322 178.628 176.300 0.010 0.000 1.063 57 M CA 1.598 56.902 55.300 0.007 0.000 1.110 57 M CB -1.367 31.235 32.600 0.003 0.000 1.374 57 M HN 0.267 nan 8.290 nan 0.000 0.411 58 G N 0.044 108.851 108.800 0.011 0.000 2.394 58 G HA2 -0.120 3.842 3.960 0.004 0.000 0.215 58 G HA3 -0.120 3.842 3.960 0.004 0.000 0.215 58 G C 1.654 176.572 174.900 0.031 0.000 1.165 58 G CA 0.338 45.449 45.100 0.018 0.000 0.784 58 G HN 0.423 nan 8.290 nan 0.000 0.535 59 I N 0.516 121.105 120.570 0.031 0.000 2.226 59 I HA -0.163 4.010 4.170 0.004 0.000 0.245 59 I C 2.633 178.767 176.117 0.028 0.000 1.100 59 I CA 1.538 62.859 61.300 0.034 0.000 1.374 59 I CB -0.191 37.827 38.000 0.030 0.000 1.057 59 I HN 0.292 nan 8.210 nan 0.000 0.413 60 E N 1.246 121.459 120.200 0.022 0.000 2.058 60 E HA -0.258 4.094 4.350 0.004 0.000 0.194 60 E C 2.390 179.001 176.600 0.019 0.000 0.997 60 E CA 1.384 57.795 56.400 0.018 0.000 0.801 60 E CB 0.053 29.762 29.700 0.014 0.000 0.746 60 E HN 0.372 nan 8.360 nan 0.000 0.450 61 R N -0.242 120.270 120.500 0.019 0.000 2.075 61 R HA -0.020 4.322 4.340 0.004 0.000 0.232 61 R C 2.573 178.888 176.300 0.024 0.000 1.126 61 R CA 1.146 57.258 56.100 0.019 0.000 0.963 61 R CB -0.114 30.196 30.300 0.016 0.000 0.858 61 R HN 0.073 nan 8.270 nan 0.000 0.435 62 R N 0.720 121.239 120.500 0.033 0.000 2.092 62 R HA -0.064 4.279 4.340 0.004 0.000 0.231 62 R C 2.310 178.627 176.300 0.028 0.000 1.119 62 R CA 1.061 57.184 56.100 0.039 0.000 0.970 62 R CB -0.606 29.727 30.300 0.056 0.000 0.864 62 R HN 0.287 nan 8.270 nan 0.000 0.440 63 L N 0.174 121.412 121.223 0.025 0.000 2.027 63 L HA -0.107 4.235 4.340 0.004 0.000 0.206 63 L C 2.597 179.476 176.870 0.016 0.000 1.074 63 L CA 1.259 56.110 54.840 0.019 0.000 0.745 63 L CB -0.299 41.771 42.059 0.018 0.000 0.898 63 L HN 0.139 nan 8.230 nan 0.000 0.433 64 M N -0.910 118.700 119.600 0.016 0.000 2.213 64 M HA -0.210 4.272 4.480 0.004 0.000 0.263 64 M C 2.016 178.324 176.300 0.012 0.000 1.062 64 M CA 1.557 56.865 55.300 0.013 0.000 1.105 64 M CB -0.327 32.280 32.600 0.012 0.000 1.385 64 M HN 0.204 nan 8.290 nan 0.000 0.417 65 E N 0.342 120.551 120.200 0.015 0.000 2.110 65 E HA -0.175 4.177 4.350 0.004 0.000 0.193 65 E C 1.713 178.320 176.600 0.012 0.000 0.988 65 E CA 1.040 57.448 56.400 0.014 0.000 0.804 65 E CB 0.066 29.776 29.700 0.018 0.000 0.745 65 E HN 0.467 nan 8.360 nan 0.000 0.458 66 K N -0.166 120.242 120.400 0.012 0.000 2.352 66 K HA 0.181 4.503 4.320 0.004 0.000 0.194 66 K C 0.311 176.915 176.600 0.007 0.000 1.038 66 K CA 0.300 56.593 56.287 0.009 0.000 1.023 66 K CB 0.851 33.356 32.500 0.009 0.000 0.840 66 K HN 0.075 nan 8.250 nan 0.000 0.519 67 I N 2.866 123.440 120.570 0.008 0.000 2.595 67 I HA 0.136 4.309 4.170 0.004 0.000 0.275 67 I C -2.040 174.081 176.117 0.007 0.000 1.092 67 I CA -1.723 59.581 61.300 0.007 0.000 1.145 67 I CB 1.700 39.705 38.000 0.007 0.000 1.276 67 I HN -0.195 nan 8.210 nan 0.000 0.497 68 P HA -0.122 nan 4.420 nan 0.000 0.230 68 P C 1.082 178.385 177.300 0.005 0.000 1.158 68 P CA 1.018 64.122 63.100 0.006 0.000 0.769 68 P CB 0.427 32.130 31.700 0.005 0.000 0.807 69 E N 0.049 120.252 120.200 0.005 0.000 2.274 69 E HA -0.014 4.339 4.350 0.004 0.000 0.194 69 E C 0.753 177.356 176.600 0.006 0.000 0.996 69 E CA -0.059 56.344 56.400 0.005 0.000 0.840 69 E CB -0.223 29.479 29.700 0.004 0.000 0.772 69 E HN 0.227 nan 8.360 nan 0.000 0.491 70 I N 1.274 121.848 120.570 0.007 0.000 2.683 70 I HA -0.133 4.039 4.170 0.004 0.000 0.286 70 I C 1.215 177.337 176.117 0.008 0.000 1.175 70 I CA -0.006 61.299 61.300 0.008 0.000 1.429 70 I CB 1.373 39.379 38.000 0.010 0.000 1.371 70 I HN 0.007 nan 8.210 nan 0.000 0.569 71 V N 6.437 126.356 119.914 0.009 0.000 3.263 71 V HA 0.390 4.512 4.120 0.004 0.000 0.248 71 V C 0.610 176.709 176.094 0.009 0.000 1.145 71 V CA 1.110 63.415 62.300 0.008 0.000 1.107 71 V CB 0.524 32.351 31.823 0.007 0.000 0.797 71 V HN 0.868 nan 8.190 nan 0.000 0.467 72 A N -1.101 121.726 122.820 0.011 0.000 2.605 72 A HA 0.684 5.006 4.320 0.004 0.000 0.294 72 A C -1.608 175.985 177.584 0.014 0.000 1.062 72 A CA -0.342 51.702 52.037 0.012 0.000 0.682 72 A CB 1.848 20.855 19.000 0.011 0.000 1.278 72 A HN 0.050 nan 8.150 nan 0.000 0.410 73 V N 2.269 122.192 119.914 0.015 0.000 2.448 73 V HA 0.582 4.705 4.120 0.004 0.000 0.295 73 V C -0.632 175.472 176.094 0.017 0.000 1.025 73 V CA -0.539 61.772 62.300 0.018 0.000 0.859 73 V CB 1.517 33.351 31.823 0.019 0.000 0.988 73 V HN 0.852 nan 8.190 nan 0.000 0.431 74 E N 2.722 122.934 120.200 0.020 0.000 2.212 74 E HA 0.741 5.094 4.350 0.004 0.000 0.268 74 E C -0.334 176.273 176.600 0.013 0.000 0.902 74 E CA -0.595 55.814 56.400 0.015 0.000 0.779 74 E CB 2.561 32.270 29.700 0.016 0.000 1.172 74 E HN 0.743 nan 8.360 nan 0.000 0.409 75 A N 3.096 125.918 122.820 0.004 0.000 2.306 75 A HA 0.530 4.853 4.320 0.004 0.000 0.314 75 A C 0.089 177.660 177.584 -0.021 0.000 1.164 75 A CA -0.617 51.416 52.037 -0.006 0.000 0.822 75 A CB 0.303 19.299 19.000 -0.005 0.000 1.130 75 A HN 0.571 nan 8.150 nan 0.000 0.496 76 L N 3.383 124.577 121.223 -0.048 0.000 2.456 76 L HA 0.239 4.582 4.340 0.004 0.000 0.272 76 L C -1.571 175.266 176.870 -0.055 0.000 1.189 76 L CA -1.347 53.445 54.840 -0.081 0.000 0.846 76 L CB 0.003 41.961 42.059 -0.169 0.000 1.111 76 L HN 0.555 nan 8.230 nan 0.000 0.475 77 P HA 0.057 nan 4.420 nan 0.000 0.272 77 P C -0.644 176.637 177.300 -0.032 0.000 1.223 77 P CA -0.395 62.687 63.100 -0.029 0.000 0.784 77 P CB 0.663 32.350 31.700 -0.022 0.000 0.923 78 D N -1.103 119.286 120.400 -0.019 0.000 2.348 78 D HA 0.016 4.659 4.640 0.004 0.000 0.211 78 D C 0.192 176.487 176.300 -0.008 0.000 0.998 78 D CA 0.762 54.753 54.000 -0.014 0.000 0.873 78 D CB 0.156 40.952 40.800 -0.006 0.000 0.925 78 D HN 0.300 nan 8.370 nan 0.000 0.524 79 E N 0.196 120.392 120.200 -0.007 0.000 2.408 79 E HA 0.234 4.586 4.350 0.004 0.000 0.275 79 E C -0.650 175.946 176.600 -0.006 0.000 0.935 79 E CA -0.672 55.726 56.400 -0.003 0.000 0.775 79 E CB 1.780 31.482 29.700 0.005 0.000 1.277 79 E HN 0.081 nan 8.360 nan 0.000 0.455 80 E N 1.422 121.618 120.200 -0.005 0.000 2.344 80 E HA 0.198 4.551 4.350 0.004 0.000 0.270 80 E C -0.181 176.418 176.600 -0.002 0.000 1.021 80 E CA 0.305 56.702 56.400 -0.005 0.000 0.887 80 E CB 0.924 30.622 29.700 -0.004 0.000 0.997 80 E HN 0.515 nan 8.360 nan 0.000 0.429 81 T N -1.581 112.971 114.554 -0.002 0.000 2.762 81 T HA 0.559 4.912 4.350 0.004 0.000 0.272 81 T C 0.827 175.526 174.700 -0.001 0.000 0.982 81 T CA -0.334 61.765 62.100 -0.001 0.000 1.013 81 T CB 1.447 70.316 68.868 0.000 0.000 1.309 81 T HN 0.564 nan 8.240 nan 0.000 0.572 82 G N 0.393 109.193 108.800 -0.000 0.000 2.249 82 G HA2 -0.187 3.776 3.960 0.004 0.000 0.273 82 G HA3 -0.187 3.776 3.960 0.004 0.000 0.273 82 G C -0.077 174.823 174.900 -0.000 0.000 1.036 82 G CA 0.327 45.427 45.100 0.000 0.000 0.824 82 G HN 0.820 nan 8.290 nan 0.000 0.504 83 L N -0.233 120.989 121.223 -0.001 0.000 2.395 83 L HA 0.386 4.728 4.340 0.004 0.000 0.269 83 L C 1.126 177.995 176.870 -0.002 0.000 1.133 83 L CA -0.619 54.221 54.840 -0.002 0.000 0.812 83 L CB 0.891 42.949 42.059 -0.003 0.000 1.125 83 L HN 0.405 nan 8.230 nan 0.000 0.452 84 E N 1.811 122.010 120.200 -0.002 0.000 2.398 84 E HA 0.033 4.385 4.350 0.004 0.000 0.263 84 E C -0.730 175.869 176.600 -0.002 0.000 1.046 84 E CA -0.819 55.580 56.400 -0.002 0.000 0.908 84 E CB 1.040 30.739 29.700 -0.002 0.000 0.963 84 E HN 0.312 nan 8.360 nan 0.000 0.431 85 L N 5.764 126.986 121.223 -0.002 0.000 2.433 85 L HA 0.221 4.563 4.340 0.004 0.000 0.284 85 L C -1.198 175.670 176.870 -0.003 0.000 1.120 85 L CA 0.257 55.096 54.840 -0.003 0.000 0.879 85 L CB -0.762 41.296 42.059 -0.002 0.000 1.232 85 L HN 0.618 nan 8.230 nan 0.000 0.454 86 N N 0.976 119.674 118.700 -0.004 0.000 2.825 86 N HA 0.183 4.926 4.740 0.004 0.000 0.253 86 N C 0.220 175.726 175.510 -0.006 0.000 1.426 86 N CA -0.456 52.591 53.050 -0.004 0.000 0.851 86 N CB 0.353 38.837 38.487 -0.004 0.000 1.470 86 N HN 0.357 nan 8.380 nan 0.000 0.517 87 E N -0.112 120.085 120.200 -0.006 0.000 2.085 87 E HA -0.286 4.067 4.350 0.004 0.000 0.194 87 E C 1.041 177.636 176.600 -0.009 0.000 0.994 87 E CA 1.457 57.853 56.400 -0.007 0.000 0.801 87 E CB 0.036 29.732 29.700 -0.007 0.000 0.743 87 E HN 0.730 nan 8.360 nan 0.000 0.453 88 E N -0.019 120.177 120.200 -0.008 0.000 2.058 88 E HA -0.228 4.125 4.350 0.004 0.000 0.194 88 E C 1.823 178.417 176.600 -0.010 0.000 0.997 88 E CA 1.417 57.812 56.400 -0.009 0.000 0.801 88 E CB 0.023 29.719 29.700 -0.007 0.000 0.746 88 E HN 0.228 nan 8.360 nan 0.000 0.450 89 N N 0.485 119.179 118.700 -0.009 0.000 2.216 89 N HA -0.087 4.656 4.740 0.004 0.000 0.183 89 N C 1.983 177.486 175.510 -0.012 0.000 1.017 89 N CA 0.871 53.915 53.050 -0.009 0.000 0.861 89 N CB -0.187 38.296 38.487 -0.007 0.000 0.986 89 N HN 0.281 nan 8.380 nan 0.000 0.428 90 I N 0.966 121.529 120.570 -0.011 0.000 2.208 90 I HA -0.242 3.930 4.170 0.004 0.000 0.245 90 I C 2.281 178.387 176.117 -0.019 0.000 1.097 90 I CA 1.153 62.445 61.300 -0.014 0.000 1.363 90 I CB -0.117 37.877 38.000 -0.011 0.000 1.051 90 I HN 0.058 nan 8.210 nan 0.000 0.413 91 E N 1.337 121.526 120.200 -0.019 0.000 2.150 91 E HA -0.195 4.158 4.350 0.004 0.000 0.193 91 E C 2.033 178.616 176.600 -0.029 0.000 0.985 91 E CA 1.342 57.728 56.400 -0.023 0.000 0.814 91 E CB 0.023 29.711 29.700 -0.019 0.000 0.752 91 E HN 0.275 nan 8.360 nan 0.000 0.466 92 K N -0.494 119.891 120.400 -0.025 0.000 2.032 92 K HA -0.118 4.204 4.320 0.004 0.000 0.209 92 K C 2.069 178.646 176.600 -0.038 0.000 1.048 92 K CA 1.508 57.778 56.287 -0.028 0.000 0.927 92 K CB -0.166 32.322 32.500 -0.020 0.000 0.712 92 K HN 0.038 nan 8.250 nan 0.000 0.441 93 V N 1.938 121.832 119.914 -0.034 0.000 2.307 93 V HA -0.225 3.898 4.120 0.004 0.000 0.245 93 V C 2.216 178.273 176.094 -0.062 0.000 1.045 93 V CA 1.547 63.823 62.300 -0.040 0.000 1.024 93 V CB -0.429 31.380 31.823 -0.025 0.000 0.651 93 V HN 0.280 nan 8.190 nan 0.000 0.449 94 L N -0.489 120.701 121.223 -0.054 0.000 2.079 94 L HA -0.162 4.181 4.340 0.004 0.000 0.210 94 L C 2.693 179.505 176.870 -0.096 0.000 1.081 94 L CA 1.366 56.166 54.840 -0.067 0.000 0.752 94 L CB -0.728 41.303 42.059 -0.047 0.000 0.896 94 L HN 0.319 nan 8.230 nan 0.000 0.433 95 E N 0.160 120.309 120.200 -0.084 0.000 2.153 95 E HA -0.255 4.097 4.350 0.004 0.000 0.194 95 E C 1.988 178.499 176.600 -0.148 0.000 0.988 95 E CA 1.050 57.394 56.400 -0.094 0.000 0.811 95 E CB 0.023 29.686 29.700 -0.063 0.000 0.746 95 E HN 0.538 nan 8.360 nan 0.000 0.466 96 E N -0.040 120.062 120.200 -0.163 0.000 2.107 96 E HA -0.126 4.227 4.350 0.004 0.000 0.191 96 E C 1.735 177.999 176.600 -0.559 0.000 0.982 96 E CA 0.620 56.875 56.400 -0.243 0.000 0.809 96 E CB 0.205 29.824 29.700 -0.136 0.000 0.756 96 E HN 0.096 nan 8.360 nan 0.000 0.459 97 I N 0.443 120.739 120.570 -0.456 0.000 3.035 97 I HA -0.016 4.156 4.170 0.004 0.000 0.271 97 I C 2.195 178.044 176.117 -0.446 0.000 1.190 97 I CA 0.536 61.482 61.300 -0.591 0.000 1.472 97 I CB -0.797 37.084 38.000 -0.199 0.000 1.116 97 I HN 0.085 nan 8.210 nan 0.000 0.443 98 R N 1.279 121.619 120.500 -0.266 0.000 2.103 98 R HA -0.170 4.173 4.340 0.004 0.000 0.242 98 R C -0.495 175.736 176.300 -0.115 0.000 1.142 98 R CA 1.778 57.791 56.100 -0.144 0.000 0.960 98 R CB -1.449 28.792 30.300 -0.099 0.000 0.858 98 R HN 0.319 nan 8.270 nan 0.000 0.439 99 P HA -0.119 nan 4.420 nan 0.000 0.230 99 P C 0.152 177.551 177.300 0.165 0.000 1.158 99 P CA 1.068 64.162 63.100 -0.011 0.000 0.769 99 P CB 0.082 31.783 31.700 0.003 0.000 0.807 100 Y N -1.612 118.687 120.300 -0.001 0.000 2.490 100 Y HA 0.144 4.697 4.550 0.005 0.000 0.281 100 Y C 0.764 176.663 175.900 -0.001 0.000 1.174 100 Y CA -0.945 57.154 58.100 -0.001 0.000 1.295 100 Y CB -0.799 37.661 38.460 -0.001 0.000 1.062 100 Y HN -0.125 nan 8.280 nan 0.000 0.522 101 L N 1.513 122.816 121.223 0.132 0.000 2.282 101 L HA 0.341 4.684 4.340 0.004 0.000 0.287 101 L C -0.294 176.609 176.870 0.055 0.000 1.075 101 L CA -0.482 54.402 54.840 0.073 0.000 0.839 101 L CB -0.120 41.962 42.059 0.038 0.000 1.219 101 L HN -0.059 nan 8.230 nan 0.000 0.434 102 I N 1.473 122.072 120.570 0.049 0.000 2.730 102 I HA 0.710 4.882 4.170 0.004 0.000 0.298 102 I C 0.920 177.052 176.117 0.025 0.000 1.089 102 I CA -0.462 60.860 61.300 0.037 0.000 1.041 102 I CB 1.990 40.014 38.000 0.040 0.000 1.235 102 I HN 0.662 nan 8.210 nan 0.000 0.423 103 G N 3.146 111.957 108.800 0.018 0.000 2.591 103 G HA2 -0.370 3.593 3.960 0.004 0.000 0.298 103 G HA3 -0.370 3.593 3.960 0.004 0.000 0.298 103 G C 0.842 175.750 174.900 0.012 0.000 1.195 103 G CA 0.701 45.809 45.100 0.013 0.000 0.989 103 G HN 0.885 nan 8.290 nan 0.000 0.551 104 T N -1.424 113.136 114.554 0.010 0.000 3.163 104 T HA 0.497 4.849 4.350 0.004 0.000 0.260 104 T C 1.674 176.381 174.700 0.012 0.000 1.156 104 T CA 1.589 63.695 62.100 0.009 0.000 1.072 104 T CB 0.103 68.976 68.868 0.007 0.000 0.937 104 T HN 1.908 nan 8.240 nan 0.000 0.528 105 A N 0.456 123.286 122.820 0.016 0.000 2.503 105 A HA 0.374 4.696 4.320 0.004 0.000 0.263 105 A C 0.441 178.039 177.584 0.022 0.000 1.258 105 A CA -0.487 51.562 52.037 0.019 0.000 0.936 105 A CB -0.083 18.932 19.000 0.025 0.000 1.070 105 A HN 0.428 nan 8.150 nan 0.000 0.522 106 D N -0.004 120.407 120.400 0.019 0.000 2.400 106 D HA 0.466 5.108 4.640 0.004 0.000 0.238 106 D C 0.720 177.028 176.300 0.013 0.000 1.157 106 D CA 1.933 55.944 54.000 0.017 0.000 0.889 106 D CB 0.861 41.669 40.800 0.014 0.000 1.199 106 D HN 0.468 nan 8.370 nan 0.000 0.436 107 G N 0.098 108.904 108.800 0.009 0.000 2.360 107 G HA2 0.395 4.358 3.960 0.004 0.000 0.276 107 G HA3 0.395 4.358 3.960 0.004 0.000 0.276 107 G C -1.480 173.420 174.900 0.000 0.000 1.256 107 G CA -0.374 44.729 45.100 0.005 0.000 0.890 107 G HN 0.497 nan 8.290 nan 0.000 0.486 108 S N -0.748 114.950 115.700 -0.002 0.000 2.548 108 S HA 0.789 5.261 4.470 0.004 0.000 0.286 108 S C -0.844 173.750 174.600 -0.009 0.000 1.098 108 S CA -0.548 57.648 58.200 -0.007 0.000 0.930 108 S CB 1.532 64.728 63.200 -0.007 0.000 1.070 108 S HN 0.616 nan 8.310 nan 0.000 0.480 109 L N 2.462 123.676 121.223 -0.015 0.000 2.376 109 L HA 0.623 4.966 4.340 0.004 0.000 0.275 109 L C -1.070 175.790 176.870 -0.017 0.000 0.987 109 L CA -0.590 54.240 54.840 -0.016 0.000 0.828 109 L CB 1.634 43.678 42.059 -0.025 0.000 1.249 109 L HN 0.503 nan 8.230 nan 0.000 0.409 110 D N 3.240 123.633 120.400 -0.013 0.000 2.896 110 D HA 0.289 4.932 4.640 0.004 0.000 0.241 110 D C -0.956 175.337 176.300 -0.011 0.000 1.188 110 D CA -0.588 53.404 54.000 -0.012 0.000 0.879 110 D CB 3.524 44.318 40.800 -0.010 0.000 1.553 110 D HN 0.199 nan 8.370 nan 0.000 0.515 111 L N 2.855 124.072 121.223 -0.012 0.000 2.410 111 L HA 0.062 4.405 4.340 0.004 0.000 0.273 111 L C 0.425 177.290 176.870 -0.008 0.000 1.144 111 L CA 0.438 55.272 54.840 -0.010 0.000 0.863 111 L CB 1.018 43.070 42.059 -0.010 0.000 1.140 111 L HN 0.278 nan 8.230 nan 0.000 0.463 112 V N 3.484 123.394 119.914 -0.006 0.000 2.581 112 V HA 0.250 4.373 4.120 0.004 0.000 0.240 112 V C 0.557 176.648 176.094 -0.004 0.000 1.054 112 V CA 0.607 62.904 62.300 -0.005 0.000 1.076 112 V CB -0.166 31.654 31.823 -0.004 0.000 0.748 112 V HN 0.877 nan 8.190 nan 0.000 0.474 113 E N -0.541 119.657 120.200 -0.004 0.000 2.354 113 E HA 0.411 4.763 4.350 0.004 0.000 0.283 113 E C -1.851 174.746 176.600 -0.004 0.000 0.938 113 E CA -0.535 55.863 56.400 -0.004 0.000 0.777 113 E CB 2.139 31.838 29.700 -0.003 0.000 1.222 113 E HN 0.264 nan 8.360 nan 0.000 0.423 114 I N 3.280 123.848 120.570 -0.003 0.000 2.321 114 I HA 0.247 4.420 4.170 0.004 0.000 0.291 114 I C 0.005 176.120 176.117 -0.002 0.000 0.998 114 I CA -0.169 61.129 61.300 -0.003 0.000 1.227 114 I CB 1.431 39.429 38.000 -0.003 0.000 1.368 114 I HN 0.491 nan 8.210 nan 0.000 0.466 115 E N 5.900 126.099 120.200 -0.002 0.000 3.167 115 E HA 0.066 4.418 4.350 0.004 0.000 0.212 115 E C -0.715 175.884 176.600 -0.001 0.000 1.143 115 E CA -0.633 55.766 56.400 -0.002 0.000 1.002 115 E CB 0.455 30.154 29.700 -0.001 0.000 1.315 115 E HN 0.502 nan 8.360 nan 0.000 0.422 116 D N 3.566 123.965 120.400 -0.001 0.000 2.662 116 D HA -0.084 4.559 4.640 0.004 0.000 0.233 116 D C -1.422 174.878 176.300 -0.001 0.000 1.129 116 D CA -0.603 53.397 54.000 -0.001 0.000 0.851 116 D CB 1.145 41.944 40.800 -0.001 0.000 1.152 116 D HN 0.316 nan 8.370 nan 0.000 0.507 117 P HA 0.240 nan 4.420 nan 0.000 0.263 117 P C 0.067 177.367 177.300 -0.001 0.000 1.448 117 P CA -0.173 62.927 63.100 -0.001 0.000 0.983 117 P CB 0.102 31.802 31.700 -0.000 0.000 1.481 118 I N 0.201 120.771 120.570 -0.001 0.000 2.396 118 I HA 0.237 4.410 4.170 0.004 0.000 0.292 118 I C 0.088 176.204 176.117 -0.002 0.000 0.999 118 I CA -0.971 60.328 61.300 -0.001 0.000 1.310 118 I CB 2.004 40.004 38.000 -0.001 0.000 1.404 118 I HN -0.311 nan 8.210 nan 0.000 0.496 119 V N 6.440 126.353 119.914 -0.002 0.000 2.448 119 V HA 0.341 4.464 4.120 0.004 0.000 0.295 119 V C -0.196 175.897 176.094 -0.002 0.000 1.025 119 V CA -0.837 61.461 62.300 -0.003 0.000 0.859 119 V CB 1.685 33.506 31.823 -0.003 0.000 0.988 119 V HN 0.640 nan 8.190 nan 0.000 0.431 120 K N 6.163 126.562 120.400 -0.003 0.000 2.307 120 K HA 0.712 5.035 4.320 0.004 0.000 0.263 120 K C -0.719 175.879 176.600 -0.004 0.000 0.973 120 K CA -0.412 55.874 56.287 -0.003 0.000 0.846 120 K CB 2.057 34.555 32.500 -0.002 0.000 1.100 120 K HN 0.746 nan 8.250 nan 0.000 0.438 121 I N -1.177 119.390 120.570 -0.004 0.000 2.846 121 I HA 0.604 4.776 4.170 0.004 0.000 0.307 121 I C -0.876 175.238 176.117 -0.004 0.000 1.053 121 I CA -1.287 60.010 61.300 -0.005 0.000 1.050 121 I CB 2.160 40.157 38.000 -0.006 0.000 1.239 121 I HN 0.477 nan 8.210 nan 0.000 0.439 122 R N 4.143 124.640 120.500 -0.005 0.000 2.494 122 R HA 0.726 5.068 4.340 0.004 0.000 0.305 122 R C -1.755 174.543 176.300 -0.004 0.000 0.959 122 R CA -0.581 55.517 56.100 -0.003 0.000 0.864 122 R CB 1.657 31.955 30.300 -0.003 0.000 1.159 122 R HN 0.799 nan 8.270 nan 0.000 0.446 123 I N 4.365 124.934 120.570 -0.002 0.000 2.389 123 I HA 0.321 4.494 4.170 0.004 0.000 0.288 123 I C -0.081 176.036 176.117 -0.000 0.000 0.999 123 I CA -0.631 60.668 61.300 -0.001 0.000 1.129 123 I CB 2.084 40.085 38.000 0.001 0.000 1.288 123 I HN 0.755 nan 8.210 nan 0.000 0.444 124 T N 1.707 116.261 114.554 -0.000 0.000 2.907 124 T HA 0.914 5.267 4.350 0.004 0.000 0.290 124 T C 0.139 174.840 174.700 0.002 0.000 1.066 124 T CA -0.292 61.809 62.100 0.000 0.000 1.012 124 T CB 2.012 70.880 68.868 -0.001 0.000 1.184 124 T HN 1.111 nan 8.240 nan 0.000 0.522 125 G N 1.233 110.034 108.800 0.002 0.000 2.698 125 G HA2 -0.068 3.895 3.960 0.004 0.000 0.225 125 G HA3 -0.068 3.895 3.960 0.004 0.000 0.225 125 G C -2.199 172.703 174.900 0.005 0.000 1.345 125 G CA -0.304 44.798 45.100 0.003 0.000 0.871 125 G HN 0.707 nan 8.290 nan 0.000 0.540 126 P HA -0.055 nan 4.420 nan 0.000 0.216 126 P C 2.261 179.566 177.300 0.008 0.000 1.150 126 P CA 3.045 66.149 63.100 0.007 0.000 0.843 126 P CB -0.189 31.515 31.700 0.008 0.000 0.787 127 A N 0.014 122.839 122.820 0.009 0.000 2.032 127 A HA -0.171 4.151 4.320 0.004 0.000 0.221 127 A C 2.271 179.860 177.584 0.009 0.000 1.165 127 A CA 1.943 53.987 52.037 0.011 0.000 0.645 127 A CB -1.513 17.495 19.000 0.012 0.000 0.807 127 A HN 0.226 nan 8.150 nan 0.000 0.453 128 A N -0.861 121.963 122.820 0.006 0.000 2.070 128 A HA 0.151 4.474 4.320 0.004 0.000 0.220 128 A C 2.041 179.628 177.584 0.005 0.000 1.159 128 A CA 1.641 53.681 52.037 0.005 0.000 0.656 128 A CB -0.774 18.228 19.000 0.003 0.000 0.800 128 A HN 0.827 nan 8.150 nan 0.000 0.453 129 G N -1.369 107.435 108.800 0.006 0.000 3.233 129 G HA2 0.405 4.367 3.960 0.004 0.000 0.234 129 G HA3 0.405 4.367 3.960 0.004 0.000 0.234 129 G C -0.096 174.807 174.900 0.006 0.000 1.137 129 G CA 0.184 45.287 45.100 0.005 0.000 0.763 129 G HN 0.195 nan 8.290 nan 0.000 0.549 130 V N 2.355 122.274 119.914 0.008 0.000 2.328 130 V HA 0.199 4.322 4.120 0.004 0.000 0.278 130 V C 0.935 177.035 176.094 0.010 0.000 1.021 130 V CA -0.559 61.747 62.300 0.010 0.000 0.838 130 V CB 1.484 33.315 31.823 0.012 0.000 0.999 130 V HN 0.166 nan 8.190 nan 0.000 0.447 131 M N 2.585 122.190 119.600 0.009 0.000 2.557 131 M HA -0.042 4.440 4.480 0.004 0.000 0.259 131 M C 2.105 178.411 176.300 0.010 0.000 1.086 131 M CA 1.208 56.513 55.300 0.008 0.000 1.096 131 M CB -1.098 31.505 32.600 0.006 0.000 1.424 131 M HN 0.873 nan 8.290 nan 0.000 0.488 132 T N -2.918 111.643 114.554 0.012 0.000 3.043 132 T HA 0.039 4.392 4.350 0.004 0.000 0.263 132 T C 1.861 176.575 174.700 0.022 0.000 1.094 132 T CA 0.508 62.617 62.100 0.016 0.000 1.127 132 T CB -0.561 68.316 68.868 0.016 0.000 0.905 132 T HN 0.117 nan 8.240 nan 0.000 0.490 133 V N 1.825 121.752 119.914 0.023 0.000 2.307 133 V HA -0.083 4.039 4.120 0.004 0.000 0.245 133 V C 2.975 179.083 176.094 0.023 0.000 1.045 133 V CA 1.979 64.296 62.300 0.029 0.000 1.024 133 V CB -0.727 31.111 31.823 0.025 0.000 0.651 133 V HN 0.472 nan 8.190 nan 0.000 0.449 134 R N -0.007 120.503 120.500 0.016 0.000 2.105 134 R HA -0.148 4.194 4.340 0.004 0.000 0.239 134 R C 2.159 178.467 176.300 0.014 0.000 1.135 134 R CA 1.800 57.907 56.100 0.012 0.000 0.967 134 R CB -0.301 30.005 30.300 0.009 0.000 0.861 134 R HN 0.402 nan 8.270 nan 0.000 0.442 135 V N 1.077 121.001 119.914 0.016 0.000 2.307 135 V HA -0.206 3.917 4.120 0.004 0.000 0.245 135 V C 2.555 178.663 176.094 0.023 0.000 1.045 135 V CA 1.909 64.218 62.300 0.016 0.000 1.024 135 V CB -0.820 31.012 31.823 0.014 0.000 0.651 135 V HN 0.551 nan 8.190 nan 0.000 0.449 136 A N -0.253 122.587 122.820 0.032 0.000 1.940 136 A HA -0.164 4.159 4.320 0.004 0.000 0.219 136 A C 2.387 179.998 177.584 0.045 0.000 1.176 136 A CA 2.119 54.185 52.037 0.049 0.000 0.631 136 A CB -0.679 18.368 19.000 0.077 0.000 0.814 136 A HN 0.342 nan 8.150 nan 0.000 0.446 137 V N -0.450 119.483 119.914 0.031 0.000 2.358 137 V HA -0.195 3.927 4.120 0.004 0.000 0.246 137 V C 2.726 178.827 176.094 0.012 0.000 1.047 137 V CA 2.402 64.712 62.300 0.016 0.000 1.035 137 V CB -1.105 30.721 31.823 0.006 0.000 0.658 137 V HN 0.609 nan 8.190 nan 0.000 0.452 138 T N -0.721 113.840 114.554 0.012 0.000 2.777 138 T HA -0.219 4.134 4.350 0.004 0.000 0.266 138 T C 1.932 176.639 174.700 0.011 0.000 1.040 138 T CA 1.425 63.531 62.100 0.009 0.000 1.141 138 T CB -0.216 68.657 68.868 0.008 0.000 0.868 138 T HN 0.510 nan 8.240 nan 0.000 0.444 139 Q N 0.625 120.435 119.800 0.016 0.000 2.096 139 Q HA -0.092 4.251 4.340 0.004 0.000 0.204 139 Q C 2.444 178.454 176.000 0.018 0.000 0.982 139 Q CA 1.222 57.035 55.803 0.017 0.000 0.850 139 Q CB -0.086 28.665 28.738 0.021 0.000 0.901 139 Q HN 0.443 nan 8.270 nan 0.000 0.422 140 K N 0.337 120.751 120.400 0.023 0.000 2.103 140 K HA -0.060 4.263 4.320 0.004 0.000 0.204 140 K C 2.166 178.772 176.600 0.010 0.000 1.052 140 K CA 0.664 56.964 56.287 0.021 0.000 0.945 140 K CB -0.052 32.465 32.500 0.028 0.000 0.722 140 K HN 0.185 nan 8.250 nan 0.000 0.443 141 L N 0.619 121.845 121.223 0.005 0.000 1.989 141 L HA -0.211 4.131 4.340 0.004 0.000 0.211 141 L C 2.659 179.530 176.870 0.002 0.000 1.071 141 L CA 1.265 56.105 54.840 0.001 0.000 0.749 141 L CB -0.353 41.705 42.059 -0.001 0.000 0.890 141 L HN 0.091 nan 8.230 nan 0.000 0.431 142 R N 0.474 120.976 120.500 0.004 0.000 2.115 142 R HA -0.194 4.149 4.340 0.004 0.000 0.230 142 R C 2.060 178.363 176.300 0.004 0.000 1.111 142 R CA 1.595 57.697 56.100 0.004 0.000 0.976 142 R CB -0.319 29.983 30.300 0.005 0.000 0.870 142 R HN 0.434 nan 8.270 nan 0.000 0.445 143 E N 0.279 120.483 120.200 0.007 0.000 2.077 143 E HA -0.193 4.160 4.350 0.004 0.000 0.193 143 E C 1.254 177.857 176.600 0.005 0.000 0.989 143 E CA 1.361 57.765 56.400 0.007 0.000 0.800 143 E CB 0.097 29.803 29.700 0.011 0.000 0.746 143 E HN 0.342 nan 8.360 nan 0.000 0.452 144 K N -0.426 119.976 120.400 0.004 0.000 2.262 144 K HA 0.146 4.469 4.320 0.004 0.000 0.200 144 K C 0.454 177.054 176.600 0.000 0.000 1.049 144 K CA 0.435 56.723 56.287 0.002 0.000 0.979 144 K CB 0.649 33.149 32.500 0.000 0.000 0.773 144 K HN 0.176 nan 8.250 nan 0.000 0.474 145 I N 2.657 123.227 120.570 0.000 0.000 2.750 145 I HA 0.129 4.301 4.170 0.004 0.000 0.279 145 I C -2.083 174.034 176.117 0.000 0.000 1.206 145 I CA -1.599 59.701 61.300 -0.001 0.000 1.101 145 I CB 1.576 39.575 38.000 -0.002 0.000 1.431 145 I HN -0.168 nan 8.210 nan 0.000 0.551 146 P HA -0.087 nan 4.420 nan 0.000 0.233 146 P C 1.239 178.540 177.300 0.001 0.000 1.167 146 P CA 0.858 63.958 63.100 0.001 0.000 0.770 146 P CB 0.202 31.902 31.700 0.001 0.000 0.837 147 S N -1.004 114.696 115.700 0.000 0.000 2.607 147 S HA 0.044 4.516 4.470 0.004 0.000 0.224 147 S C 0.984 175.584 174.600 0.000 0.000 0.969 147 S CA -0.252 57.949 58.200 0.000 0.000 0.927 147 S CB -1.098 62.102 63.200 -0.000 0.000 0.772 147 S HN 0.048 nan 8.310 nan 0.000 0.533 148 I N 2.035 122.605 120.570 0.000 0.000 2.587 148 I HA 0.143 4.315 4.170 0.004 0.000 0.284 148 I C 1.289 177.406 176.117 0.001 0.000 1.134 148 I CA -0.069 61.230 61.300 -0.000 0.000 1.410 148 I CB 0.932 38.932 38.000 -0.000 0.000 1.392 148 I HN 0.314 nan 8.210 nan 0.000 0.545 149 A N 5.594 128.414 122.820 0.000 0.000 2.197 149 A HA 0.675 4.998 4.320 0.004 0.000 0.210 149 A C 0.756 178.341 177.584 0.001 0.000 1.180 149 A CA 0.540 52.577 52.037 0.001 0.000 0.846 149 A CB 0.279 19.280 19.000 0.000 0.000 0.884 149 A HN 0.762 nan 8.150 nan 0.000 0.487 150 A N -0.947 121.873 122.820 0.001 0.000 2.566 150 A HA 0.575 4.898 4.320 0.004 0.000 0.297 150 A C -1.489 176.095 177.584 0.000 0.000 1.059 150 A CA -0.293 51.744 52.037 0.001 0.000 0.691 150 A CB 1.100 20.100 19.000 0.001 0.000 1.282 150 A HN 0.438 nan 8.150 nan 0.000 0.401 151 V N 2.760 122.674 119.914 0.001 0.000 2.376 151 V HA 0.425 4.547 4.120 0.004 0.000 0.287 151 V C -0.245 175.849 176.094 0.001 0.000 1.015 151 V CA -0.247 62.054 62.300 0.000 0.000 0.834 151 V CB 1.264 33.088 31.823 0.001 0.000 1.001 151 V HN 0.922 nan 8.190 nan 0.000 0.428 152 Q N 4.183 123.983 119.800 0.000 0.000 2.274 152 Q HA 0.650 4.992 4.340 0.004 0.000 0.260 152 Q C -1.023 174.977 176.000 -0.000 0.000 0.974 152 Q CA -0.665 55.138 55.803 0.000 0.000 0.876 152 Q CB 2.745 31.483 28.738 -0.000 0.000 1.297 152 Q HN 0.606 nan 8.270 nan 0.000 0.446 153 L N 4.358 125.582 121.223 0.000 0.000 2.326 153 L HA 0.564 4.907 4.340 0.004 0.000 0.278 153 L C 0.127 176.997 176.870 -0.000 0.000 1.092 153 L CA -0.388 54.452 54.840 0.000 0.000 0.810 153 L CB 0.313 42.373 42.059 0.001 0.000 1.153 153 L HN 0.621 nan 8.230 nan 0.000 0.439 154 I N 0.000 120.570 120.570 -0.001 0.000 2.984 154 I HA 0.000 4.173 4.170 0.004 0.000 0.288 154 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 154 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494