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 1d5b_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LMKPGASVKI ScKATGYTFS SFWIEWVKQR PGHGLEWIGE DATA SEQUENCE IPGSGGTHYN EKFKGKATFT ADKSSNTAYM QLTSEDSAVY YcARGHSYYG DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.046 176.000 0.077 0.000 1.003 1 Q CA 0.000 55.834 55.803 0.051 0.000 1.022 1 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 2 V N 2.123 122.100 119.914 0.104 0.000 2.732 2 V HA 0.422 4.544 4.120 0.003 0.000 0.297 2 V C -0.062 176.087 176.094 0.092 0.000 1.060 2 V CA 0.004 62.394 62.300 0.151 0.000 1.038 2 V CB 1.342 33.300 31.823 0.225 0.000 1.003 2 V HN 0.616 nan 8.190 nan 0.000 0.481 3 Q N 2.670 122.542 119.800 0.120 0.000 2.615 3 Q HA 0.697 5.039 4.340 0.003 0.000 0.298 3 Q C -1.574 174.481 176.000 0.092 0.000 1.023 3 Q CA -0.882 54.965 55.803 0.074 0.000 0.768 3 Q CB 3.057 31.824 28.738 0.048 0.000 1.500 3 Q HN 0.533 nan 8.270 nan 0.000 0.441 4 L N 2.117 123.376 121.223 0.059 0.000 2.588 4 L HA 0.232 4.573 4.340 0.003 0.000 0.256 4 L C -1.242 175.651 176.870 0.040 0.000 1.083 4 L CA -0.138 54.732 54.840 0.049 0.000 0.909 4 L CB 1.698 43.775 42.059 0.030 0.000 1.121 4 L HN 0.487 nan 8.230 nan 0.000 0.470 5 Q N 2.687 122.503 119.800 0.026 0.000 2.344 5 Q HA 0.288 4.629 4.340 0.003 0.000 0.253 5 Q C -0.513 175.505 176.000 0.030 0.000 1.050 5 Q CA -0.064 55.755 55.803 0.026 0.000 0.912 5 Q CB 1.263 30.007 28.738 0.010 0.000 1.258 5 Q HN 0.454 nan 8.270 nan 0.000 0.443 6 Q N 1.028 120.862 119.800 0.058 0.000 2.260 6 Q HA 0.250 4.591 4.340 0.003 0.000 0.242 6 Q C 0.241 176.285 176.000 0.074 0.000 0.932 6 Q CA -0.496 55.358 55.803 0.084 0.000 0.891 6 Q CB 1.258 30.073 28.738 0.129 0.000 1.222 6 Q HN 0.717 nan 8.270 nan 0.000 0.453 7 S N 0.434 116.186 115.700 0.086 0.000 2.580 7 S HA 0.173 4.645 4.470 0.003 0.000 0.261 7 S C 0.572 175.208 174.600 0.061 0.000 1.366 7 S CA -0.325 57.918 58.200 0.071 0.000 0.996 7 S CB 0.314 63.567 63.200 0.089 0.000 0.902 7 S HN 0.693 nan 8.310 nan 0.000 0.566 8 G N -0.218 108.607 108.800 0.041 0.000 2.634 8 G HA2 0.529 4.490 3.960 0.003 0.000 0.255 8 G HA3 0.529 4.490 3.960 0.003 0.000 0.255 8 G C 0.189 175.102 174.900 0.022 0.000 1.205 8 G CA -0.491 44.622 45.100 0.022 0.000 0.884 8 G HN 1.270 nan 8.290 nan 0.000 0.549 9 A N -0.020 122.799 122.820 -0.001 0.000 2.445 9 A HA 0.566 4.888 4.320 0.003 0.000 0.242 9 A C 0.501 178.076 177.584 -0.015 0.000 1.075 9 A CA 0.044 52.077 52.037 -0.006 0.000 0.777 9 A CB 0.158 19.134 19.000 -0.040 0.000 1.013 9 A HN 0.811 nan 8.150 nan 0.000 0.493 10 E N 0.525 120.725 120.200 0.001 0.000 2.458 10 E HA 0.673 5.025 4.350 0.003 0.000 0.278 10 E C -1.773 174.830 176.600 0.006 0.000 1.004 10 E CA -0.938 55.462 56.400 0.001 0.000 0.823 10 E CB 1.241 30.952 29.700 0.019 0.000 1.396 10 E HN 0.459 nan 8.360 nan 0.000 0.463 11 L N 0.951 122.185 121.223 0.017 0.000 2.354 11 L HA 0.755 5.097 4.340 0.003 0.000 0.269 11 L C -1.202 175.703 176.870 0.059 0.000 1.005 11 L CA -0.574 54.290 54.840 0.040 0.000 0.819 11 L CB 1.900 43.994 42.059 0.058 0.000 1.311 11 L HN 0.828 nan 8.230 nan 0.000 0.423 12 M N 2.620 122.264 119.600 0.074 0.000 2.721 12 M HA 0.512 4.994 4.480 0.003 0.000 0.271 12 M C -1.687 174.658 176.300 0.076 0.000 1.259 12 M CA -0.477 54.861 55.300 0.063 0.000 0.835 12 M CB 2.141 34.767 32.600 0.043 0.000 1.689 12 M HN 0.513 nan 8.290 nan 0.000 0.470 13 K N 1.743 122.178 120.400 0.058 0.000 2.098 13 K HA 0.599 4.921 4.320 0.003 0.000 0.261 13 K C -2.591 174.036 176.600 0.045 0.000 0.987 13 K CA -1.640 54.680 56.287 0.056 0.000 0.916 13 K CB 0.225 32.750 32.500 0.042 0.000 1.039 13 K HN 0.346 nan 8.250 nan 0.000 0.455 14 P HA -0.069 nan 4.420 nan 0.000 0.267 14 P C 0.688 178.000 177.300 0.021 0.000 1.200 14 P CA 0.802 63.923 63.100 0.035 0.000 0.772 14 P CB 0.507 32.227 31.700 0.034 0.000 0.855 15 G N 0.568 109.376 108.800 0.013 0.000 2.284 15 G HA2 -0.260 3.702 3.960 0.003 0.000 0.261 15 G HA3 -0.260 3.702 3.960 0.003 0.000 0.261 15 G C 0.610 175.508 174.900 -0.002 0.000 0.997 15 G CA 0.318 45.420 45.100 0.003 0.000 0.621 15 G HN 0.852 nan 8.290 nan 0.000 0.534 16 A N -0.176 122.646 122.820 0.004 0.000 2.275 16 A HA 0.894 5.216 4.320 0.003 0.000 0.282 16 A C 0.901 178.479 177.584 -0.010 0.000 1.275 16 A CA 1.124 53.160 52.037 -0.001 0.000 0.842 16 A CB 0.563 19.568 19.000 0.009 0.000 1.280 16 A HN 2.066 nan 8.150 nan 0.000 0.508 17 S N -2.411 113.279 115.700 -0.017 0.000 2.667 17 S HA 0.726 5.198 4.470 0.003 0.000 0.292 17 S C -1.021 173.561 174.600 -0.030 0.000 1.126 17 S CA -0.234 57.947 58.200 -0.032 0.000 0.881 17 S CB 1.291 64.463 63.200 -0.045 0.000 1.132 17 S HN 1.976 nan 8.310 nan 0.000 0.492 18 V N 0.450 120.334 119.914 -0.050 0.000 2.851 18 V HA 0.637 4.759 4.120 0.003 0.000 0.307 18 V C -1.754 174.299 176.094 -0.069 0.000 1.129 18 V CA -0.606 61.666 62.300 -0.045 0.000 0.932 18 V CB 2.053 33.853 31.823 -0.038 0.000 1.024 18 V HN 1.021 nan 8.190 nan 0.000 0.426 19 K N 6.409 126.788 120.400 -0.035 0.000 2.394 19 K HA 0.605 4.927 4.320 0.003 0.000 0.260 19 K C -1.062 175.564 176.600 0.042 0.000 0.967 19 K CA -0.517 55.761 56.287 -0.014 0.000 0.855 19 K CB 1.681 34.185 32.500 0.005 0.000 1.101 19 K HN 0.626 nan 8.250 nan 0.000 0.433 20 I N 2.792 123.373 120.570 0.018 0.000 2.331 20 I HA 0.088 4.260 4.170 0.003 0.000 0.292 20 I C 0.723 176.964 176.117 0.206 0.000 0.998 20 I CA -0.361 60.997 61.300 0.097 0.000 1.267 20 I CB 1.616 39.666 38.000 0.082 0.000 1.386 20 I HN 0.579 nan 8.210 nan 0.000 0.476 21 S N 5.146 120.964 115.700 0.196 0.000 2.672 21 S HA 0.495 4.967 4.470 0.003 0.000 0.276 21 S C -0.491 174.175 174.600 0.110 0.000 1.207 21 S CA -0.643 57.594 58.200 0.061 0.000 1.002 21 S CB 1.843 65.048 63.200 0.008 0.000 0.998 21 S HN 0.779 nan 8.310 nan 0.000 0.542 22 c N 2.833 121.424 118.600 -0.015 0.000 2.919 22 c HA 0.523 5.095 4.570 0.003 0.000 0.337 22 c C -0.492 173.554 174.090 -0.074 0.000 1.039 22 c CA -0.655 55.683 56.329 0.016 0.000 1.373 22 c CB -0.530 41.996 42.510 0.027 0.000 1.843 22 c HN 1.080 nan 8.230 nan 0.000 0.493 23 K N 4.342 124.695 120.400 -0.078 0.000 2.273 23 K HA 0.614 4.936 4.320 0.003 0.000 0.287 23 K C 0.331 176.894 176.600 -0.062 0.000 1.089 23 K CA 0.022 56.237 56.287 -0.120 0.000 0.909 23 K CB 0.692 33.132 32.500 -0.100 0.000 1.123 23 K HN 0.831 nan 8.250 nan 0.000 0.473 24 A N 3.745 126.518 122.820 -0.079 0.000 2.354 24 A HA 0.402 4.724 4.320 0.003 0.000 0.269 24 A C -0.420 177.154 177.584 -0.016 0.000 1.109 24 A CA -0.125 51.967 52.037 0.092 0.000 0.800 24 A CB 0.942 20.155 19.000 0.355 0.000 1.045 24 A HN 0.730 nan 8.150 nan 0.000 0.489 25 T N 0.082 114.716 114.554 0.133 0.000 2.883 25 T HA 0.603 4.955 4.350 0.003 0.000 0.301 25 T C 0.641 175.465 174.700 0.207 0.000 1.158 25 T CA 0.538 62.680 62.100 0.070 0.000 1.007 25 T CB 1.660 70.551 68.868 0.039 0.000 1.186 25 T HN 2.186 nan 8.240 nan 0.000 0.499 26 G N 1.554 110.426 108.800 0.120 0.000 2.176 26 G HA2 -0.154 3.807 3.960 0.003 0.000 0.252 26 G HA3 -0.154 3.807 3.960 0.003 0.000 0.252 26 G C -0.256 174.810 174.900 0.277 0.000 1.024 26 G CA 1.064 46.263 45.100 0.164 0.000 0.755 26 G HN 1.514 nan 8.290 nan 0.000 0.507 27 Y N -3.599 116.730 120.300 0.049 0.000 2.687 27 Y HA 0.558 5.109 4.550 0.002 0.000 0.338 27 Y C -0.033 175.964 175.900 0.162 0.000 1.189 27 Y CA -1.014 57.132 58.100 0.077 0.000 1.097 27 Y CB 0.082 38.512 38.460 -0.051 0.000 1.342 27 Y HN 0.720 nan 8.280 nan 0.000 0.461 28 T N 1.131 115.806 114.554 0.203 0.000 2.825 28 T HA 0.075 4.427 4.350 0.003 0.000 0.270 28 T C 0.710 175.459 174.700 0.083 0.000 0.919 28 T CA -0.142 62.029 62.100 0.118 0.000 1.159 28 T CB -0.356 68.623 68.868 0.186 0.000 0.889 28 T HN 0.655 nan 8.240 nan 0.000 0.565 29 F N 3.888 123.604 119.950 -0.390 0.000 2.085 29 F HA -0.248 4.281 4.527 0.004 0.000 0.299 29 F C 2.421 178.205 175.800 -0.025 0.000 1.096 29 F CA 2.346 60.127 58.000 -0.365 0.000 1.227 29 F CB -0.689 38.133 39.000 -0.296 0.000 0.983 29 F HN 0.663 nan 8.300 nan 0.000 0.482 30 S N -1.838 113.821 115.700 -0.069 0.000 2.561 30 S HA -0.045 4.427 4.470 0.003 0.000 0.225 30 S C 1.896 176.389 174.600 -0.179 0.000 0.977 30 S CA 0.827 58.915 58.200 -0.187 0.000 0.926 30 S CB -0.398 62.750 63.200 -0.086 0.000 0.769 30 S HN 0.320 nan 8.310 nan 0.000 0.533 31 S N 0.642 116.291 115.700 -0.085 0.000 2.446 31 S HA 0.347 4.819 4.470 0.003 0.000 0.225 31 S C 0.029 174.394 174.600 -0.392 0.000 1.016 31 S CA 0.138 58.188 58.200 -0.249 0.000 0.943 31 S CB -0.158 62.843 63.200 -0.333 0.000 0.786 31 S HN 0.572 nan 8.310 nan 0.000 0.508 32 F N -0.098 119.856 119.950 0.007 0.000 2.458 32 F HA 0.470 5.000 4.527 0.006 0.000 0.330 32 F C -0.245 175.472 175.800 -0.138 0.000 1.082 32 F CA -1.659 56.343 58.000 0.003 0.000 0.995 32 F CB 0.615 39.617 39.000 0.003 0.000 1.170 32 F HN 0.065 nan 8.300 nan 0.000 0.478 33 W N 3.396 124.683 121.300 -0.023 0.000 2.190 33 W HA 0.386 5.046 4.660 -0.000 0.000 0.330 33 W C -0.402 175.992 176.519 -0.208 0.000 1.299 33 W CA -0.290 56.967 57.345 -0.146 0.000 1.215 33 W CB 0.255 29.560 29.460 -0.258 0.000 1.147 33 W HN 0.043 nan 8.180 nan 0.000 0.563 34 I N 2.987 123.530 120.570 -0.045 0.000 2.354 34 I HA 0.236 4.408 4.170 0.003 0.000 0.292 34 I C 0.045 175.952 176.117 -0.349 0.000 0.989 34 I CA -1.139 60.022 61.300 -0.232 0.000 1.188 34 I CB 0.999 38.859 38.000 -0.233 0.000 1.342 34 I HN 0.479 nan 8.210 nan 0.000 0.457 35 E N 5.046 124.932 120.200 -0.522 0.000 2.221 35 E HA 0.491 4.843 4.350 0.003 0.000 0.268 35 E C -1.689 174.428 176.600 -0.805 0.000 0.933 35 E CA -0.616 55.487 56.400 -0.494 0.000 0.809 35 E CB 2.103 31.687 29.700 -0.194 0.000 1.190 35 E HN 0.349 nan 8.360 nan 0.000 0.406 36 W N 1.569 122.642 121.300 -0.378 0.000 2.683 36 W HA 0.444 5.105 4.660 0.002 0.000 0.329 36 W C -0.743 175.668 176.519 -0.181 0.000 1.037 36 W CA -0.773 56.447 57.345 -0.208 0.000 1.232 36 W CB 1.444 30.818 29.460 -0.144 0.000 1.390 36 W HN 0.268 nan 8.180 nan 0.000 0.465 37 V N 0.764 120.813 119.914 0.226 0.000 2.769 37 V HA 0.698 4.820 4.120 0.003 0.000 0.312 37 V C -0.564 175.723 176.094 0.322 0.000 1.061 37 V CA -1.382 61.066 62.300 0.247 0.000 0.931 37 V CB 1.812 33.864 31.823 0.383 0.000 1.010 37 V HN 0.560 nan 8.190 nan 0.000 0.433 38 K N 3.035 123.551 120.400 0.193 0.000 2.156 38 K HA 0.642 4.964 4.320 0.003 0.000 0.250 38 K C -0.949 175.707 176.600 0.093 0.000 0.955 38 K CA -0.686 55.630 56.287 0.048 0.000 0.855 38 K CB 1.928 34.507 32.500 0.132 0.000 1.101 38 K HN 0.973 nan 8.250 nan 0.000 0.434 39 Q N 3.733 123.501 119.800 -0.053 0.000 2.650 39 Q HA 0.225 4.567 4.340 0.003 0.000 0.239 39 Q C -1.365 174.624 176.000 -0.019 0.000 0.893 39 Q CA -0.574 55.265 55.803 0.059 0.000 0.755 39 Q CB 1.118 29.971 28.738 0.191 0.000 1.349 39 Q HN 0.560 nan 8.270 nan 0.000 0.461 40 R N 3.096 123.628 120.500 0.054 0.000 2.582 40 R HA 0.304 4.646 4.340 0.003 0.000 0.271 40 R C -2.270 174.053 176.300 0.038 0.000 1.078 40 R CA -1.668 54.461 56.100 0.047 0.000 1.127 40 R CB 0.275 30.657 30.300 0.138 0.000 1.038 40 R HN 0.462 nan 8.270 nan 0.000 0.500 41 P HA -0.125 nan 4.420 nan 0.000 0.255 41 P C 0.009 177.255 177.300 -0.090 0.000 1.151 41 P CA 1.180 64.259 63.100 -0.036 0.000 0.767 41 P CB 0.153 31.834 31.700 -0.031 0.000 0.736 42 G N 2.952 111.735 108.800 -0.029 0.000 2.386 42 G HA2 -0.281 3.681 3.960 0.003 0.000 0.295 42 G HA3 -0.281 3.681 3.960 0.003 0.000 0.295 42 G C 0.290 175.212 174.900 0.038 0.000 0.979 42 G CA 0.130 45.220 45.100 -0.018 0.000 1.193 42 G HN 0.839 nan 8.290 nan 0.000 0.508 43 H N -1.392 117.708 119.070 0.049 0.000 3.233 43 H HA 0.393 4.951 4.556 0.003 0.000 0.252 43 H C 1.379 176.748 175.328 0.068 0.000 1.175 43 H CA -0.139 55.943 56.048 0.057 0.000 1.018 43 H CB 0.723 30.521 29.762 0.061 0.000 2.006 43 H HN 1.485 nan 8.280 nan 0.000 0.714 44 G N 1.192 110.095 108.800 0.173 0.000 2.527 44 G HA2 -0.240 3.721 3.960 0.003 0.000 0.227 44 G HA3 -0.240 3.721 3.960 0.003 0.000 0.227 44 G C -1.031 173.958 174.900 0.148 0.000 1.291 44 G CA -0.386 44.789 45.100 0.126 0.000 0.904 44 G HN 0.112 nan 8.290 nan 0.000 0.577 45 L N 0.006 121.318 121.223 0.149 0.000 2.381 45 L HA 0.744 5.085 4.340 0.003 0.000 0.268 45 L C -0.208 176.791 176.870 0.215 0.000 0.997 45 L CA -0.701 54.260 54.840 0.201 0.000 0.818 45 L CB 2.295 44.483 42.059 0.215 0.000 1.310 45 L HN 0.688 nan 8.230 nan 0.000 0.416 46 E N 1.114 121.459 120.200 0.242 0.000 2.210 46 E HA 0.212 4.564 4.350 0.003 0.000 0.266 46 E C -1.712 175.028 176.600 0.233 0.000 0.883 46 E CA -0.638 55.914 56.400 0.254 0.000 0.761 46 E CB 2.326 32.202 29.700 0.295 0.000 1.156 46 E HN 0.400 nan 8.360 nan 0.000 0.412 47 W N 6.069 127.407 121.300 0.064 0.000 2.358 47 W HA 0.260 4.922 4.660 0.003 0.000 0.307 47 W C 0.010 176.468 176.519 -0.102 0.000 1.203 47 W CA -0.231 57.120 57.345 0.010 0.000 1.279 47 W CB 0.323 29.800 29.460 0.029 0.000 1.264 47 W HN 0.667 nan 8.180 nan 0.000 0.474 48 I N 5.122 125.241 120.570 -0.751 0.000 2.406 48 I HA 0.148 4.319 4.170 0.003 0.000 0.249 48 I C 1.524 177.158 176.117 -0.805 0.000 1.122 48 I CA 1.333 62.086 61.300 -0.912 0.000 1.431 48 I CB -0.578 37.096 38.000 -0.542 0.000 1.087 48 I HN 0.635 nan 8.210 nan 0.000 0.424 49 G N 0.921 108.827 108.800 -1.489 0.000 2.340 49 G HA2 0.141 4.102 3.960 0.003 0.000 0.282 49 G HA3 0.141 4.102 3.960 0.003 0.000 0.282 49 G C -1.528 172.929 174.900 -0.739 0.000 1.312 49 G CA -0.417 43.915 45.100 -1.280 0.000 0.942 49 G HN 0.315 nan 8.290 nan 0.000 0.495 50 E N -1.468 118.557 120.200 -0.291 0.000 2.454 50 E HA 0.818 5.170 4.350 0.003 0.000 0.279 50 E C -0.461 176.166 176.600 0.046 0.000 1.029 50 E CA -0.925 55.376 56.400 -0.166 0.000 0.831 50 E CB 2.394 32.232 29.700 0.231 0.000 1.405 50 E HN 1.171 nan 8.360 nan 0.000 0.463 51 I N -0.971 119.706 120.570 0.179 0.000 3.848 51 I HA 0.446 4.618 4.170 0.003 0.000 0.280 51 I C -2.404 173.560 176.117 -0.256 0.000 1.127 51 I CA -1.888 59.475 61.300 0.106 0.000 1.295 51 I CB 2.570 40.599 38.000 0.047 0.000 1.270 51 I HN 0.534 nan 8.210 nan 0.000 0.418 52 P HA 0.216 nan 4.420 nan 0.000 0.427 52 P C 1.029 178.195 177.300 -0.224 0.000 1.088 52 P CA 0.810 63.706 63.100 -0.341 0.000 1.694 52 P CB 1.347 32.630 31.700 -0.694 0.000 1.305 53 G N 1.894 110.531 108.800 -0.271 0.000 2.480 53 G HA2 -0.245 3.716 3.960 0.003 0.000 0.216 53 G HA3 -0.245 3.716 3.960 0.003 0.000 0.216 53 G C 1.697 176.516 174.900 -0.135 0.000 1.200 53 G CA 2.011 47.009 45.100 -0.170 0.000 0.782 53 G HN 0.429 nan 8.290 nan 0.000 0.554 54 S N -0.854 114.739 115.700 -0.179 0.000 2.478 54 S HA 0.355 4.827 4.470 0.003 0.000 0.222 54 S C 1.966 176.510 174.600 -0.094 0.000 1.008 54 S CA 1.057 59.185 58.200 -0.121 0.000 0.928 54 S CB 0.107 63.234 63.200 -0.121 0.000 0.781 54 S HN 1.684 nan 8.310 nan 0.000 0.518 55 G N 0.823 109.549 108.800 -0.123 0.000 2.179 55 G HA2 -0.123 3.839 3.960 0.003 0.000 0.260 55 G HA3 -0.123 3.839 3.960 0.003 0.000 0.260 55 G C 0.394 175.276 174.900 -0.029 0.000 0.977 55 G CA -0.116 44.953 45.100 -0.052 0.000 0.641 55 G HN 1.092 nan 8.290 nan 0.000 0.533 56 G N 0.011 108.761 108.800 -0.084 0.000 2.483 56 G HA2 0.662 4.624 3.960 0.003 0.000 0.248 56 G HA3 0.662 4.624 3.960 0.003 0.000 0.248 56 G C 0.244 175.175 174.900 0.050 0.000 1.248 56 G CA 1.005 46.095 45.100 -0.016 0.000 0.838 56 G HN 1.485 nan 8.290 nan 0.000 0.566 57 T N -1.291 113.328 114.554 0.109 0.000 2.912 57 T HA 0.497 4.849 4.350 0.003 0.000 0.299 57 T C -0.943 173.781 174.700 0.040 0.000 1.052 57 T CA -0.943 61.267 62.100 0.184 0.000 0.996 57 T CB 1.915 70.938 68.868 0.257 0.000 1.070 57 T HN 0.512 nan 8.240 nan 0.000 0.465 58 H N 2.411 121.651 119.070 0.282 0.000 2.725 58 H HA 0.293 4.850 4.556 0.002 0.000 0.283 58 H C -0.917 174.502 175.328 0.152 0.000 1.110 58 H CA -0.387 55.813 56.048 0.253 0.000 1.289 58 H CB 0.215 30.121 29.762 0.241 0.000 1.400 58 H HN 0.600 nan 8.280 nan 0.000 0.493 59 Y N 1.381 121.882 120.300 0.333 0.000 2.304 59 Y HA -0.013 4.539 4.550 0.003 0.000 0.327 59 Y C 1.427 177.455 175.900 0.214 0.000 1.209 59 Y CA -0.198 58.030 58.100 0.213 0.000 1.299 59 Y CB 0.764 39.273 38.460 0.083 0.000 1.249 59 Y HN 0.499 nan 8.280 nan 0.000 0.519 60 N N 3.005 121.869 118.700 0.273 0.000 2.411 60 N HA -0.042 4.700 4.740 0.003 0.000 0.259 60 N C 0.611 176.346 175.510 0.376 0.000 1.103 60 N CA 0.026 53.293 53.050 0.361 0.000 0.954 60 N CB 0.777 39.453 38.487 0.315 0.000 1.085 60 N HN 0.721 nan 8.380 nan 0.000 0.485 61 E N 3.206 123.587 120.200 0.302 0.000 2.208 61 E HA -0.280 4.071 4.350 0.003 0.000 0.202 61 E C 1.199 177.900 176.600 0.169 0.000 1.014 61 E CA 1.178 57.703 56.400 0.208 0.000 0.819 61 E CB 0.044 29.840 29.700 0.160 0.000 0.735 61 E HN 0.688 nan 8.360 nan 0.000 0.469 62 K N -0.453 120.076 120.400 0.216 0.000 2.209 62 K HA -0.110 4.212 4.320 0.003 0.000 0.204 62 K C 1.301 177.842 176.600 -0.097 0.000 1.048 62 K CA 0.877 57.210 56.287 0.078 0.000 0.940 62 K CB 0.010 32.584 32.500 0.123 0.000 0.729 62 K HN 0.055 nan 8.250 nan 0.000 0.451 63 F N 0.796 120.796 119.950 0.084 0.000 2.720 63 F HA 0.216 4.745 4.527 0.003 0.000 0.301 63 F C 0.488 176.283 175.800 -0.008 0.000 1.103 63 F CA -0.322 57.710 58.000 0.054 0.000 1.291 63 F CB 0.263 39.315 39.000 0.087 0.000 1.086 63 F HN -0.212 nan 8.300 nan 0.000 0.592 64 K N 0.721 121.209 120.400 0.147 0.000 2.491 64 K HA 0.253 4.575 4.320 0.003 0.000 0.279 64 K C 1.288 177.794 176.600 -0.155 0.000 1.026 64 K CA 1.218 57.462 56.287 -0.072 0.000 1.070 64 K CB 0.007 32.499 32.500 -0.013 0.000 0.887 64 K HN 0.428 nan 8.250 nan 0.000 0.481 65 G N 3.732 112.358 108.800 -0.290 0.000 2.336 65 G HA2 -0.330 3.632 3.960 0.003 0.000 0.233 65 G HA3 -0.330 3.632 3.960 0.003 0.000 0.233 65 G C 0.944 175.743 174.900 -0.168 0.000 1.053 65 G CA 0.520 45.492 45.100 -0.213 0.000 0.625 65 G HN 0.647 nan 8.290 nan 0.000 0.511 66 K N 1.578 121.905 120.400 -0.122 0.000 2.067 66 K HA 0.625 4.947 4.320 0.003 0.000 0.203 66 K C 1.325 177.877 176.600 -0.079 0.000 1.048 66 K CA 1.823 58.062 56.287 -0.080 0.000 0.954 66 K CB -0.392 32.070 32.500 -0.063 0.000 0.737 66 K HN 1.182 nan 8.250 nan 0.000 0.444 67 A N -0.167 122.615 122.820 -0.064 0.000 2.324 67 A HA 0.567 4.889 4.320 0.003 0.000 0.330 67 A C -0.853 176.522 177.584 -0.348 0.000 1.165 67 A CA -0.282 51.658 52.037 -0.161 0.000 0.813 67 A CB 1.184 20.146 19.000 -0.064 0.000 1.197 67 A HN 0.237 nan 8.150 nan 0.000 0.484 68 T N 1.940 116.266 114.554 -0.380 0.000 3.011 68 T HA 0.618 4.970 4.350 0.003 0.000 0.303 68 T C -1.208 173.351 174.700 -0.235 0.000 0.997 68 T CA -0.430 61.464 62.100 -0.343 0.000 1.007 68 T CB -0.200 68.518 68.868 -0.250 0.000 1.017 68 T HN 0.346 nan 8.240 nan 0.000 0.443 69 F N 3.143 123.203 119.950 0.183 0.000 2.371 69 F HA 0.733 5.262 4.527 0.003 0.000 0.329 69 F C 1.325 177.187 175.800 0.103 0.000 1.107 69 F CA -0.569 57.448 58.000 0.029 0.000 1.137 69 F CB 1.455 40.456 39.000 0.002 0.000 1.214 69 F HN 0.718 nan 8.300 nan 0.000 0.536 70 T N -1.125 113.632 114.554 0.338 0.000 2.843 70 T HA 0.906 5.258 4.350 0.003 0.000 0.302 70 T C -1.278 173.659 174.700 0.394 0.000 1.232 70 T CA -0.932 61.333 62.100 0.275 0.000 1.009 70 T CB 1.768 70.727 68.868 0.152 0.000 1.254 70 T HN 1.113 nan 8.240 nan 0.000 0.504 71 A N 0.900 123.931 122.820 0.352 0.000 2.540 71 A HA 0.654 4.976 4.320 0.003 0.000 0.297 71 A C -1.649 176.158 177.584 0.371 0.000 1.056 71 A CA -0.722 51.574 52.037 0.432 0.000 0.700 71 A CB 1.672 20.877 19.000 0.341 0.000 1.280 71 A HN 0.953 nan 8.150 nan 0.000 0.398 72 D N 2.270 122.911 120.400 0.402 0.000 2.454 72 D HA 0.295 4.937 4.640 0.003 0.000 0.225 72 D C 0.462 176.861 176.300 0.166 0.000 1.081 72 D CA -0.361 53.791 54.000 0.254 0.000 0.864 72 D CB 1.050 42.007 40.800 0.263 0.000 1.040 72 D HN 0.448 nan 8.370 nan 0.000 0.517 73 K N 1.058 121.570 120.400 0.186 0.000 2.103 73 K HA -0.131 4.191 4.320 0.003 0.000 0.207 73 K C 2.084 178.700 176.600 0.026 0.000 1.048 73 K CA 1.130 57.514 56.287 0.162 0.000 0.930 73 K CB 0.008 32.592 32.500 0.141 0.000 0.716 73 K HN 0.265 nan 8.250 nan 0.000 0.444 74 S N 0.766 116.479 115.700 0.021 0.000 2.380 74 S HA -0.219 4.253 4.470 0.003 0.000 0.229 74 S C 1.953 176.518 174.600 -0.058 0.000 1.050 74 S CA 2.028 60.223 58.200 -0.008 0.000 1.100 74 S CB -0.536 62.669 63.200 0.007 0.000 0.984 74 S HN 0.538 nan 8.310 nan 0.000 0.434 75 S N 0.359 116.007 115.700 -0.087 0.000 2.557 75 S HA 0.274 4.746 4.470 0.003 0.000 0.223 75 S C 0.144 174.546 174.600 -0.330 0.000 0.969 75 S CA -0.288 57.823 58.200 -0.148 0.000 0.927 75 S CB -0.686 62.463 63.200 -0.084 0.000 0.806 75 S HN 0.557 nan 8.310 nan 0.000 0.489 76 N N 1.016 119.400 118.700 -0.527 0.000 2.727 76 N HA -0.118 4.624 4.740 0.003 0.000 0.251 76 N C -1.238 173.506 175.510 -1.277 0.000 1.040 76 N CA 0.723 52.974 53.050 -1.331 0.000 0.712 76 N CB -1.370 36.587 38.487 -0.884 0.000 0.912 76 N HN 0.411 nan 8.380 nan 0.000 0.545 77 T N 0.258 114.340 114.554 -0.786 0.000 2.848 77 T HA 0.674 5.025 4.350 0.003 0.000 0.285 77 T C -0.117 174.492 174.700 -0.152 0.000 0.995 77 T CA -0.445 61.388 62.100 -0.444 0.000 0.970 77 T CB 1.946 70.585 68.868 -0.381 0.000 0.976 77 T HN 0.348 nan 8.240 nan 0.000 0.441 78 A N 2.973 125.794 122.820 0.002 0.000 2.325 78 A HA 0.897 5.219 4.320 0.003 0.000 0.333 78 A C -1.490 176.125 177.584 0.052 0.000 1.155 78 A CA -0.597 51.606 52.037 0.276 0.000 0.814 78 A CB 0.717 19.985 19.000 0.446 0.000 1.206 78 A HN 0.811 nan 8.150 nan 0.000 0.482 79 Y N -0.103 120.422 120.300 0.376 0.000 2.634 79 Y HA 0.747 5.299 4.550 0.003 0.000 0.340 79 Y C 0.013 175.849 175.900 -0.106 0.000 1.058 79 Y CA -0.883 57.325 58.100 0.179 0.000 1.081 79 Y CB 2.214 40.729 38.460 0.092 0.000 1.295 79 Y HN 0.580 nan 8.280 nan 0.000 0.487 80 M N 2.207 121.682 119.600 -0.209 0.000 2.255 80 M HA 0.263 4.745 4.480 0.003 0.000 0.275 80 M C -1.806 174.326 176.300 -0.281 0.000 1.050 80 M CA -0.272 54.725 55.300 -0.504 0.000 0.978 80 M CB 2.314 34.093 32.600 -1.369 0.000 1.761 80 M HN 0.909 nan 8.290 nan 0.000 0.479 81 Q N 3.543 123.218 119.800 -0.207 0.000 2.241 81 Q HA 0.933 5.275 4.340 0.003 0.000 0.262 81 Q C -1.852 174.036 176.000 -0.186 0.000 1.014 81 Q CA -0.675 55.030 55.803 -0.165 0.000 0.885 81 Q CB 2.277 30.943 28.738 -0.120 0.000 1.311 81 Q HN 0.795 nan 8.270 nan 0.000 0.461 82 L N 0.659 121.880 121.223 -0.002 0.000 2.672 82 L HA 0.499 4.841 4.340 0.003 0.000 0.256 82 L C -1.031 175.856 176.870 0.029 0.000 0.946 82 L CA -0.706 54.146 54.840 0.020 0.000 0.889 82 L CB 2.422 44.499 42.059 0.030 0.000 1.441 82 L HN 0.899 nan 8.230 nan 0.000 0.418 83 T N -3.417 111.163 114.554 0.043 0.000 2.792 83 T HA 0.259 4.611 4.350 0.003 0.000 0.303 83 T C 0.598 175.336 174.700 0.064 0.000 1.310 83 T CA 0.092 62.218 62.100 0.043 0.000 1.007 83 T CB 1.681 70.565 68.868 0.026 0.000 1.335 83 T HN 0.489 nan 8.240 nan 0.000 0.504 84 S N 0.094 115.832 115.700 0.062 0.000 2.399 84 S HA -0.242 4.230 4.470 0.003 0.000 0.235 84 S C 1.607 176.257 174.600 0.084 0.000 1.063 84 S CA 2.526 60.771 58.200 0.075 0.000 1.070 84 S CB -0.899 62.338 63.200 0.063 0.000 0.904 84 S HN 0.773 nan 8.310 nan 0.000 0.456 85 E N 1.223 121.467 120.200 0.073 0.000 2.267 85 E HA -0.069 4.283 4.350 0.003 0.000 0.197 85 E C 1.441 178.112 176.600 0.118 0.000 0.998 85 E CA 1.101 57.550 56.400 0.081 0.000 0.830 85 E CB -0.339 29.390 29.700 0.048 0.000 0.751 85 E HN 0.624 nan 8.360 nan 0.000 0.491 86 D N -0.326 120.157 120.400 0.138 0.000 2.349 86 D HA 0.030 4.672 4.640 0.003 0.000 0.215 86 D C -0.157 176.299 176.300 0.260 0.000 1.016 86 D CA 0.216 54.355 54.000 0.232 0.000 0.870 86 D CB 0.103 41.023 40.800 0.200 0.000 0.917 86 D HN -0.083 nan 8.370 nan 0.000 0.524 87 S N 0.788 116.586 115.700 0.164 0.000 2.465 87 S HA 0.482 4.954 4.470 0.003 0.000 0.280 87 S C 0.286 174.922 174.600 0.061 0.000 1.232 87 S CA -0.317 57.961 58.200 0.130 0.000 1.066 87 S CB 0.874 64.141 63.200 0.111 0.000 0.929 87 S HN 0.352 nan 8.310 nan 0.000 0.494 88 A N 3.274 126.085 122.820 -0.015 0.000 2.483 88 A HA 0.629 4.951 4.320 0.003 0.000 0.294 88 A C -1.480 175.898 177.584 -0.342 0.000 1.077 88 A CA -0.700 51.209 52.037 -0.212 0.000 0.633 88 A CB 0.660 19.443 19.000 -0.361 0.000 1.318 88 A HN 0.488 nan 8.150 nan 0.000 0.455 89 V N 1.152 120.823 119.914 -0.406 0.000 2.370 89 V HA 0.488 4.610 4.120 0.003 0.000 0.279 89 V C -1.239 174.455 176.094 -0.666 0.000 1.029 89 V CA -0.120 61.932 62.300 -0.414 0.000 0.870 89 V CB 0.560 32.179 31.823 -0.339 0.000 0.984 89 V HN 0.645 nan 8.190 nan 0.000 0.451 90 Y N 4.474 124.627 120.300 -0.245 0.000 2.342 90 Y HA 0.667 5.219 4.550 0.003 0.000 0.334 90 Y C -0.322 175.474 175.900 -0.172 0.000 1.067 90 Y CA -0.561 57.471 58.100 -0.114 0.000 1.128 90 Y CB 1.368 39.889 38.460 0.102 0.000 1.200 90 Y HN 0.538 nan 8.280 nan 0.000 0.464 91 Y N 0.937 121.462 120.300 0.376 0.000 2.524 91 Y HA 0.607 5.159 4.550 0.003 0.000 0.344 91 Y C -0.246 175.668 175.900 0.022 0.000 1.012 91 Y CA -1.671 56.578 58.100 0.248 0.000 1.068 91 Y CB 1.517 40.191 38.460 0.356 0.000 1.249 91 Y HN 0.697 nan 8.280 nan 0.000 0.468 92 c N 0.550 119.087 118.600 -0.105 0.000 2.379 92 c HA 1.009 5.581 4.570 0.003 0.000 0.323 92 c C -0.161 173.608 174.090 -0.535 0.000 1.262 92 c CA -0.728 55.129 56.329 -0.787 0.000 1.581 92 c CB -0.040 41.675 42.510 -1.325 0.000 2.221 92 c HN 1.023 nan 8.230 nan 0.000 0.497 93 A N 3.678 126.075 122.820 -0.705 0.000 2.380 93 A HA 0.829 5.151 4.320 0.003 0.000 0.315 93 A C -0.293 176.971 177.584 -0.533 0.000 1.101 93 A CA -0.743 50.855 52.037 -0.732 0.000 0.771 93 A CB 0.993 19.184 19.000 -1.349 0.000 1.287 93 A HN 0.969 nan 8.150 nan 0.000 0.436 94 R N 1.553 121.797 120.500 -0.428 0.000 2.220 94 R HA 0.338 4.680 4.340 0.003 0.000 0.340 94 R C 0.922 177.001 176.300 -0.369 0.000 1.076 94 R CA 0.482 56.343 56.100 -0.399 0.000 0.920 94 R CB 0.209 30.159 30.300 -0.583 0.000 1.062 94 R HN 0.954 nan 8.270 nan 0.000 0.469 95 G N 2.291 110.935 108.800 -0.259 0.000 2.421 95 G HA2 -0.123 3.838 3.960 0.003 0.000 0.238 95 G HA3 -0.123 3.838 3.960 0.003 0.000 0.238 95 G C -0.318 174.519 174.900 -0.106 0.000 1.544 95 G CA -0.058 44.899 45.100 -0.238 0.000 1.044 95 G HN 0.821 nan 8.290 nan 0.000 0.537 96 H N -1.952 117.155 119.070 0.062 0.000 2.573 96 H HA 0.682 5.240 4.556 0.004 0.000 0.351 96 H C -0.090 175.370 175.328 0.221 0.000 1.163 96 H CA -0.594 55.505 56.048 0.085 0.000 1.205 96 H CB 1.287 30.961 29.762 -0.148 0.000 1.605 96 H HN 0.508 nan 8.280 nan 0.000 0.525 97 S N 0.820 116.698 115.700 0.298 0.000 2.578 97 S HA 0.194 4.666 4.470 0.003 0.000 0.283 97 S C -0.416 174.264 174.600 0.133 0.000 1.195 97 S CA -0.885 57.324 58.200 0.015 0.000 1.050 97 S CB 0.458 63.217 63.200 -0.735 0.000 1.012 97 S HN 0.683 nan 8.310 nan 0.000 0.511 98 Y N 1.601 122.031 120.300 0.218 0.000 2.685 98 Y HA 0.178 4.729 4.550 0.003 0.000 0.365 98 Y C 0.634 176.627 175.900 0.154 0.000 1.113 98 Y CA 0.231 58.427 58.100 0.160 0.000 1.470 98 Y CB -0.562 38.009 38.460 0.186 0.000 1.361 98 Y HN 0.935 nan 8.280 nan 0.000 0.490 99 Y N -2.003 118.306 120.300 0.014 0.000 2.550 99 Y HA 0.288 4.838 4.550 -0.000 0.000 0.275 99 Y C 1.864 177.748 175.900 -0.027 0.000 1.148 99 Y CA 0.046 58.138 58.100 -0.013 0.000 1.200 99 Y CB 0.046 38.476 38.460 -0.050 0.000 1.299 99 Y HN 0.114 nan 8.280 nan 0.000 0.509 100 G N 0.948 109.683 108.800 -0.108 0.000 2.413 100 G HA2 -0.006 3.955 3.960 0.003 0.000 0.300 100 G HA3 -0.006 3.955 3.960 0.003 0.000 0.300 100 G C -1.173 173.648 174.900 -0.132 0.000 1.370 100 G CA 0.302 45.371 45.100 -0.052 0.000 1.110 100 G HN 0.275 nan 8.290 nan 0.000 0.596 101 D N -0.946 119.464 120.400 0.017 0.000 2.481 101 D HA 0.352 4.994 4.640 0.003 0.000 0.246 101 D C -0.960 175.516 176.300 0.293 0.000 1.109 101 D CA -0.074 53.907 54.000 -0.033 0.000 0.845 101 D CB 1.015 41.792 40.800 -0.038 0.000 1.160 101 D HN 0.332 nan 8.370 nan 0.000 0.534 102 Y N 1.260 121.459 120.300 -0.168 0.000 2.328 102 Y HA 0.349 4.902 4.550 0.004 0.000 0.337 102 Y C -0.109 175.731 175.900 -0.100 0.000 1.008 102 Y CA -1.185 56.877 58.100 -0.063 0.000 1.129 102 Y CB 1.303 39.654 38.460 -0.181 0.000 1.185 102 Y HN 0.228 nan 8.280 nan 0.000 0.476 103 W N 1.451 122.744 121.300 -0.011 0.000 2.578 103 W HA 0.580 5.242 4.660 0.004 0.000 0.346 103 W C 0.417 176.912 176.519 -0.040 0.000 1.075 103 W CA -0.720 56.587 57.345 -0.063 0.000 1.233 103 W CB 0.969 30.350 29.460 -0.130 0.000 1.358 103 W HN 0.527 nan 8.180 nan 0.000 0.574 104 G N 1.005 109.932 108.800 0.212 0.000 2.588 104 G HA2 0.221 4.183 3.960 0.003 0.000 0.281 104 G HA3 0.221 4.183 3.960 0.003 0.000 0.281 104 G C 0.672 175.719 174.900 0.246 0.000 1.236 104 G CA -0.406 44.793 45.100 0.165 0.000 0.969 104 G HN 0.505 nan 8.290 nan 0.000 0.504 105 Q N -0.462 119.452 119.800 0.191 0.000 2.297 105 Q HA 0.213 4.554 4.340 0.003 0.000 0.204 105 Q C 0.849 177.039 176.000 0.317 0.000 0.962 105 Q CA 1.137 57.059 55.803 0.198 0.000 0.879 105 Q CB -0.308 28.496 28.738 0.111 0.000 0.947 105 Q HN 1.854 nan 8.270 nan 0.000 0.462 106 G N 0.075 109.071 108.800 0.327 0.000 2.906 106 G HA2 -0.072 3.890 3.960 0.003 0.000 0.686 106 G HA3 -0.072 3.890 3.960 0.003 0.000 0.686 106 G C -1.031 173.895 174.900 0.043 0.000 1.170 106 G CA -0.320 44.870 45.100 0.150 0.000 0.775 106 G HN 0.137 nan 8.290 nan 0.000 0.630 107 T N 1.601 116.161 114.554 0.011 0.000 2.791 107 T HA 0.612 4.964 4.350 0.003 0.000 0.288 107 T C 0.524 175.259 174.700 0.059 0.000 0.999 107 T CA 0.244 62.385 62.100 0.069 0.000 0.952 107 T CB 1.471 70.427 68.868 0.146 0.000 0.938 107 T HN 1.175 nan 8.240 nan 0.000 0.444 108 S N 2.969 118.681 115.700 0.019 0.000 2.549 108 S HA 0.494 4.966 4.470 0.003 0.000 0.279 108 S C -0.292 174.348 174.600 0.066 0.000 1.321 108 S CA -0.390 57.815 58.200 0.007 0.000 1.054 108 S CB 0.181 63.360 63.200 -0.035 0.000 0.899 108 S HN 0.500 nan 8.310 nan 0.000 0.497 109 V N 5.013 124.992 119.914 0.110 0.000 2.569 109 V HA 0.446 4.568 4.120 0.003 0.000 0.301 109 V C -0.343 175.820 176.094 0.115 0.000 1.044 109 V CA -0.640 61.750 62.300 0.151 0.000 0.874 109 V CB 2.262 34.269 31.823 0.307 0.000 1.002 109 V HN 0.976 nan 8.190 nan 0.000 0.424 110 T N 4.181 118.776 114.554 0.068 0.000 2.807 110 T HA 0.548 4.900 4.350 0.003 0.000 0.279 110 T C -0.490 174.271 174.700 0.101 0.000 0.993 110 T CA -0.418 61.722 62.100 0.066 0.000 0.970 110 T CB 1.859 70.710 68.868 -0.029 0.000 0.950 110 T HN 0.297 nan 8.240 nan 0.000 0.441 111 V N 3.272 123.261 119.914 0.126 0.000 2.350 111 V HA 0.718 4.840 4.120 0.003 0.000 0.276 111 V C -0.003 176.184 176.094 0.156 0.000 1.028 111 V CA -0.117 62.257 62.300 0.122 0.000 0.860 111 V CB 1.225 33.111 31.823 0.105 0.000 0.990 111 V HN 0.939 nan 8.190 nan 0.000 0.453 112 S N 3.092 118.891 115.700 0.165 0.000 2.563 112 S HA 0.227 4.699 4.470 0.003 0.000 0.279 112 S C 0.297 174.980 174.600 0.138 0.000 1.155 112 S CA -0.306 58.010 58.200 0.193 0.000 0.928 112 S CB 2.028 65.464 63.200 0.393 0.000 1.107 112 S HN 0.617 nan 8.310 nan 0.000 0.462 113 S N 2.674 118.422 115.700 0.080 0.000 2.754 113 S HA 0.472 4.943 4.470 0.003 0.000 0.223 113 S C 0.662 175.280 174.600 0.030 0.000 0.951 113 S CA 0.452 58.680 58.200 0.047 0.000 0.954 113 S CB -0.844 62.370 63.200 0.022 0.000 0.780 113 S HN 0.854 nan 8.310 nan 0.000 0.509 114 A N 0.403 123.253 122.820 0.051 0.000 2.247 114 A HA 0.801 5.123 4.320 0.003 0.000 0.313 114 A C 0.132 177.768 177.584 0.087 0.000 1.109 114 A CA -0.520 51.509 52.037 -0.013 0.000 0.890 114 A CB 0.733 19.597 19.000 -0.227 0.000 1.239 114 A HN 0.384 nan 8.150 nan 0.000 0.506 115 S N -0.401 115.335 115.700 0.060 0.000 2.537 115 S HA 0.587 5.058 4.470 0.003 0.000 0.301 115 S C 0.346 175.098 174.600 0.254 0.000 1.092 115 S CA -0.097 58.180 58.200 0.128 0.000 1.048 115 S CB 1.446 64.688 63.200 0.069 0.000 1.053 115 S HN 1.080 nan 8.310 nan 0.000 0.501 116 T N -0.112 114.610 114.554 0.280 0.000 2.802 116 T HA 0.442 4.794 4.350 0.003 0.000 0.305 116 T C -0.421 174.455 174.700 0.293 0.000 1.053 116 T CA -0.404 61.918 62.100 0.370 0.000 1.058 116 T CB 0.312 69.337 68.868 0.262 0.000 0.988 116 T HN 0.651 nan 8.240 nan 0.000 0.539 117 K N 1.041 121.640 120.400 0.332 0.000 2.635 117 K HA 0.462 4.784 4.320 0.003 0.000 0.266 117 K C 0.195 176.876 176.600 0.135 0.000 1.033 117 K CA -0.639 55.768 56.287 0.200 0.000 0.919 117 K CB 0.920 33.510 32.500 0.150 0.000 1.289 117 K HN 1.005 nan 8.250 nan 0.000 0.463 118 G N 4.181 113.042 108.800 0.101 0.000 2.630 118 G HA2 0.200 4.161 3.960 0.003 0.000 0.236 118 G HA3 0.200 4.161 3.960 0.003 0.000 0.236 118 G C -2.275 172.599 174.900 -0.043 0.000 1.248 118 G CA -0.698 44.408 45.100 0.009 0.000 0.844 118 G HN 0.486 nan 8.290 nan 0.000 0.588 119 P HA 0.344 nan 4.420 nan 0.000 0.281 119 P C -0.816 176.410 177.300 -0.124 0.000 1.281 119 P CA -0.602 62.458 63.100 -0.067 0.000 0.811 119 P CB 1.700 33.311 31.700 -0.148 0.000 1.154 120 S N -0.114 115.469 115.700 -0.195 0.000 2.640 120 S HA 0.335 4.807 4.470 0.003 0.000 0.320 120 S C -0.202 173.926 174.600 -0.787 0.000 1.097 120 S CA -0.680 57.279 58.200 -0.402 0.000 1.092 120 S CB 0.740 63.760 63.200 -0.300 0.000 0.988 120 S HN 0.428 nan 8.310 nan 0.000 0.470 121 V N 4.434 123.972 119.914 -0.627 0.000 2.407 121 V HA 0.735 4.857 4.120 0.003 0.000 0.278 121 V C -1.365 174.380 176.094 -0.581 0.000 1.037 121 V CA -0.319 61.648 62.300 -0.555 0.000 0.900 121 V CB 0.019 31.678 31.823 -0.273 0.000 0.983 121 V HN 0.586 nan 8.190 nan 0.000 0.459 122 F N 6.932 126.898 119.950 0.026 0.000 2.523 122 F HA 0.784 5.313 4.527 0.003 0.000 0.329 122 F C -2.167 173.663 175.800 0.049 0.000 1.061 122 F CA -2.818 55.202 58.000 0.033 0.000 0.967 122 F CB 1.772 40.792 39.000 0.034 0.000 1.218 122 F HN 0.392 nan 8.300 nan 0.000 0.480 123 P HA 0.366 nan 4.420 nan 0.000 0.292 123 P C -1.058 176.349 177.300 0.179 0.000 1.283 123 P CA -0.327 62.886 63.100 0.189 0.000 0.835 123 P CB 1.811 33.607 31.700 0.160 0.000 1.017 124 L N 2.296 123.627 121.223 0.180 0.000 2.504 124 L HA 0.442 4.784 4.340 0.003 0.000 0.249 124 L C 0.872 177.814 176.870 0.119 0.000 1.120 124 L CA -0.784 54.139 54.840 0.138 0.000 0.997 124 L CB 0.520 42.662 42.059 0.139 0.000 1.349 124 L HN 0.371 nan 8.230 nan 0.000 0.439 125 A N 3.384 126.267 122.820 0.106 0.000 2.462 125 A HA 0.410 4.732 4.320 0.003 0.000 0.243 125 A C -2.026 175.594 177.584 0.060 0.000 1.076 125 A CA -0.937 51.155 52.037 0.092 0.000 0.773 125 A CB -0.287 18.767 19.000 0.089 0.000 1.010 125 A HN 0.365 nan 8.150 nan 0.000 0.493 126 P HA 0.069 nan 4.420 nan 0.000 0.267 126 P C 0.160 177.479 177.300 0.032 0.000 1.328 126 P CA 0.237 63.354 63.100 0.028 0.000 0.990 126 P CB 0.180 31.892 31.700 0.020 0.000 1.168 127 S N 2.100 117.817 115.700 0.027 0.000 2.414 127 S HA 0.170 4.642 4.470 0.003 0.000 0.267 127 S C 1.248 175.859 174.600 0.018 0.000 1.165 127 S CA -0.485 57.730 58.200 0.024 0.000 1.028 127 S CB -0.694 62.520 63.200 0.022 0.000 1.154 127 S HN 0.264 nan 8.310 nan 0.000 0.472 128 S N 1.449 117.157 115.700 0.015 0.000 2.845 128 S HA 0.013 4.485 4.470 0.003 0.000 0.246 128 S C 0.184 174.790 174.600 0.010 0.000 0.987 128 S CA 0.328 58.535 58.200 0.012 0.000 1.012 128 S CB -0.764 62.442 63.200 0.010 0.000 0.793 128 S HN 0.359 nan 8.310 nan 0.000 0.544 129 K N 1.449 121.855 120.400 0.010 0.000 3.000 129 K HA 0.222 4.544 4.320 0.003 0.000 0.265 129 K C 0.835 177.439 176.600 0.006 0.000 1.260 129 K CA 0.011 56.302 56.287 0.007 0.000 1.209 129 K CB -0.135 32.368 32.500 0.006 0.000 1.484 129 K HN 0.201 nan 8.250 nan 0.000 0.283 130 S N -0.287 115.417 115.700 0.006 0.000 2.628 130 S HA -0.031 4.441 4.470 0.003 0.000 0.246 130 S C 0.260 174.863 174.600 0.005 0.000 1.062 130 S CA -0.250 57.954 58.200 0.006 0.000 1.028 130 S CB 0.328 63.533 63.200 0.008 0.000 0.985 130 S HN 0.532 nan 8.310 nan 0.000 0.551 131 T N 1.567 116.124 114.554 0.005 0.000 2.758 131 T HA 0.227 4.579 4.350 0.003 0.000 0.281 131 T C 0.438 175.140 174.700 0.004 0.000 0.963 131 T CA 0.519 62.622 62.100 0.004 0.000 1.201 131 T CB -0.045 68.826 68.868 0.004 0.000 0.906 131 T HN 0.238 nan 8.240 nan 0.000 0.528 132 S N 2.211 117.913 115.700 0.003 0.000 3.486 132 S HA -0.147 4.325 4.470 0.003 0.000 0.371 132 S C 1.162 175.764 174.600 0.003 0.000 1.001 132 S CA 0.691 58.893 58.200 0.003 0.000 1.164 132 S CB -1.641 61.561 63.200 0.003 0.000 0.911 132 S HN 1.272 nan 8.310 nan 0.000 0.472 133 G N -0.187 108.615 108.800 0.003 0.000 3.110 133 G HA2 0.719 4.681 3.960 0.003 0.000 0.207 133 G HA3 0.719 4.681 3.960 0.003 0.000 0.207 133 G C 0.745 175.646 174.900 0.001 0.000 1.841 133 G CA 0.443 45.544 45.100 0.002 0.000 0.751 133 G HN 1.268 nan 8.290 nan 0.000 0.771 134 G N -1.497 107.303 108.800 0.000 0.000 4.373 134 G HA2 0.184 4.146 3.960 0.003 0.000 0.195 134 G HA3 0.184 4.146 3.960 0.003 0.000 0.195 134 G C 0.585 175.484 174.900 -0.003 0.000 1.377 134 G CA 1.110 46.209 45.100 -0.001 0.000 0.858 134 G HN 1.398 nan 8.290 nan 0.000 0.307 135 T N -0.430 114.120 114.554 -0.007 0.000 2.923 135 T HA 0.826 5.178 4.350 0.003 0.000 0.281 135 T C 0.038 174.727 174.700 -0.017 0.000 0.995 135 T CA 0.321 62.413 62.100 -0.014 0.000 0.985 135 T CB 2.145 70.999 68.868 -0.023 0.000 1.114 135 T HN 1.547 nan 8.240 nan 0.000 0.548 136 A N 0.129 122.931 122.820 -0.031 0.000 2.355 136 A HA 0.853 5.174 4.320 0.003 0.000 0.324 136 A C -0.253 177.285 177.584 -0.075 0.000 1.117 136 A CA -0.933 51.082 52.037 -0.036 0.000 0.785 136 A CB 0.974 19.961 19.000 -0.021 0.000 1.254 136 A HN 1.430 nan 8.150 nan 0.000 0.453 137 A N 1.623 124.405 122.820 -0.063 0.000 2.319 137 A HA 0.711 5.033 4.320 0.003 0.000 0.310 137 A C -0.724 176.810 177.584 -0.084 0.000 1.152 137 A CA -0.435 51.551 52.037 -0.085 0.000 0.783 137 A CB 0.348 19.330 19.000 -0.030 0.000 1.184 137 A HN 1.886 nan 8.150 nan 0.000 0.474 138 L N 0.325 121.450 121.223 -0.165 0.000 2.393 138 L HA 1.095 5.436 4.340 0.003 0.000 0.260 138 L C -0.042 176.745 176.870 -0.138 0.000 1.002 138 L CA -0.264 54.507 54.840 -0.115 0.000 0.818 138 L CB 1.879 43.853 42.059 -0.141 0.000 1.369 138 L HN 1.121 nan 8.230 nan 0.000 0.412 139 G N -0.535 108.332 108.800 0.113 0.000 2.495 139 G HA2 0.560 4.522 3.960 0.003 0.000 0.294 139 G HA3 0.560 4.522 3.960 0.003 0.000 0.294 139 G C -1.890 173.303 174.900 0.488 0.000 1.397 139 G CA -0.557 44.775 45.100 0.387 0.000 0.790 139 G HN 0.835 nan 8.290 nan 0.000 0.486 140 c N -0.480 118.413 118.600 0.488 0.000 2.493 140 c HA 0.755 5.327 4.570 0.003 0.000 0.326 140 c C -0.181 174.005 174.090 0.160 0.000 1.200 140 c CA -0.531 55.925 56.329 0.211 0.000 1.739 140 c CB 0.892 43.391 42.510 -0.018 0.000 2.300 140 c HN 0.754 nan 8.230 nan 0.000 0.500 141 L N 3.656 124.959 121.223 0.133 0.000 2.280 141 L HA 0.594 4.936 4.340 0.003 0.000 0.287 141 L C -0.507 176.383 176.870 0.032 0.000 1.023 141 L CA 0.208 55.128 54.840 0.134 0.000 0.819 141 L CB 1.022 43.218 42.059 0.228 0.000 1.212 141 L HN 0.545 nan 8.230 nan 0.000 0.420 142 V N 5.006 124.946 119.914 0.043 0.000 2.304 142 V HA 0.378 4.499 4.120 0.003 0.000 0.262 142 V C 0.246 176.409 176.094 0.115 0.000 1.061 142 V CA -0.621 61.678 62.300 -0.003 0.000 0.872 142 V CB 0.353 32.177 31.823 0.001 0.000 1.077 142 V HN 0.647 nan 8.190 nan 0.000 0.480 143 K N 2.971 123.387 120.400 0.028 0.000 2.130 143 K HA 0.364 4.686 4.320 0.003 0.000 0.268 143 K C -0.119 176.564 176.600 0.137 0.000 0.983 143 K CA -0.266 56.103 56.287 0.136 0.000 0.893 143 K CB 0.584 33.255 32.500 0.284 0.000 1.066 143 K HN 0.663 nan 8.250 nan 0.000 0.450 144 D N 3.052 123.521 120.400 0.116 0.000 3.514 144 D HA -0.270 4.371 4.640 0.003 0.000 0.213 144 D C -0.858 175.503 176.300 0.102 0.000 1.118 144 D CA 1.302 55.334 54.000 0.052 0.000 1.071 144 D CB -0.847 39.984 40.800 0.051 0.000 0.781 144 D HN 0.500 nan 8.370 nan 0.000 0.384 145 Y N -0.218 120.104 120.300 0.037 0.000 2.644 145 Y HA 0.812 5.364 4.550 0.003 0.000 0.338 145 Y C -1.426 174.610 175.900 0.227 0.000 1.119 145 Y CA -1.742 56.340 58.100 -0.030 0.000 1.060 145 Y CB 1.594 39.877 38.460 -0.296 0.000 1.294 145 Y HN 0.108 nan 8.280 nan 0.000 0.472 146 F N 2.251 122.344 119.950 0.237 0.000 2.704 146 F HA 0.602 5.131 4.527 0.003 0.000 0.312 146 F C -3.059 173.056 175.800 0.526 0.000 1.108 146 F CA -1.703 56.524 58.000 0.377 0.000 1.005 146 F CB 2.104 41.173 39.000 0.117 0.000 1.277 146 F HN 0.481 nan 8.300 nan 0.000 0.445 147 P HA 0.120 nan 4.420 nan 0.000 0.293 147 P C -0.069 177.278 177.300 0.078 0.000 1.304 147 P CA 0.105 62.854 63.100 -0.585 0.000 0.767 147 P CB 0.768 32.090 31.700 -0.631 0.000 1.247 148 E N -0.872 119.210 120.200 -0.196 0.000 2.501 148 E HA -0.060 4.292 4.350 0.003 0.000 0.203 148 E C -1.444 175.081 176.600 -0.125 0.000 1.072 148 E CA 0.420 56.556 56.400 -0.440 0.000 0.885 148 E CB -1.662 27.690 29.700 -0.581 0.000 0.813 148 E HN 0.363 nan 8.360 nan 0.000 0.556 149 P HA 0.192 nan 4.420 nan 0.000 0.262 149 P C -1.116 176.151 177.300 -0.056 0.000 1.579 149 P CA -0.231 62.830 63.100 -0.065 0.000 1.111 149 P CB 1.610 33.244 31.700 -0.111 0.000 1.386 150 V N 3.063 122.965 119.914 -0.020 0.000 2.588 150 V HA 0.660 4.782 4.120 0.003 0.000 0.304 150 V C -0.419 175.620 176.094 -0.092 0.000 1.042 150 V CA -0.306 61.931 62.300 -0.105 0.000 0.877 150 V CB 2.318 33.892 31.823 -0.416 0.000 0.996 150 V HN 0.517 nan 8.190 nan 0.000 0.425 151 T N 4.986 119.483 114.554 -0.096 0.000 2.856 151 T HA 0.793 5.144 4.350 0.003 0.000 0.283 151 T C -1.139 173.505 174.700 -0.093 0.000 1.008 151 T CA -0.464 61.593 62.100 -0.071 0.000 0.997 151 T CB 1.602 70.436 68.868 -0.055 0.000 0.992 151 T HN 0.528 nan 8.240 nan 0.000 0.454 152 V N 3.236 123.103 119.914 -0.078 0.000 2.680 152 V HA 0.779 4.901 4.120 0.003 0.000 0.309 152 V C -0.111 175.909 176.094 -0.123 0.000 1.052 152 V CA -0.800 61.419 62.300 -0.136 0.000 0.908 152 V CB 2.098 33.843 31.823 -0.129 0.000 1.001 152 V HN 1.075 nan 8.190 nan 0.000 0.431 153 S N 1.729 117.301 115.700 -0.212 0.000 2.549 153 S HA 0.661 5.133 4.470 0.003 0.000 0.280 153 S C -1.675 172.786 174.600 -0.232 0.000 1.109 153 S CA -0.614 57.516 58.200 -0.116 0.000 0.905 153 S CB 1.577 64.745 63.200 -0.054 0.000 1.081 153 S HN 0.632 nan 8.310 nan 0.000 0.477 154 W N 1.917 123.222 121.300 0.009 0.000 2.520 154 W HA 0.459 5.121 4.660 0.003 0.000 0.323 154 W C 0.472 177.018 176.519 0.045 0.000 1.062 154 W CA -0.331 57.031 57.345 0.028 0.000 1.215 154 W CB 0.486 29.954 29.460 0.014 0.000 1.340 154 W HN 0.679 nan 8.180 nan 0.000 0.516 155 N N 1.940 120.825 118.700 0.309 0.000 2.708 155 N HA -0.244 4.498 4.740 0.003 0.000 0.251 155 N C 0.059 175.637 175.510 0.114 0.000 1.017 155 N CA 1.727 54.899 53.050 0.204 0.000 0.742 155 N CB -1.490 37.140 38.487 0.239 0.000 0.943 155 N HN 0.543 nan 8.380 nan 0.000 0.539 156 S N -2.552 113.188 115.700 0.067 0.000 3.614 156 S HA -0.155 4.316 4.470 0.003 0.000 0.360 156 S C 1.402 176.026 174.600 0.041 0.000 1.023 156 S CA 1.821 60.040 58.200 0.032 0.000 1.114 156 S CB -1.606 61.607 63.200 0.020 0.000 0.907 156 S HN 1.405 nan 8.310 nan 0.000 0.470 157 G N -0.663 108.175 108.800 0.063 0.000 2.225 157 G HA2 -0.187 3.775 3.960 0.003 0.000 0.254 157 G HA3 -0.187 3.775 3.960 0.003 0.000 0.254 157 G C 0.909 175.847 174.900 0.062 0.000 0.988 157 G CA 1.037 46.171 45.100 0.057 0.000 0.625 157 G HN 1.622 nan 8.290 nan 0.000 0.527 158 A N 0.212 123.075 122.820 0.073 0.000 1.889 158 A HA 0.495 4.817 4.320 0.003 0.000 0.209 158 A C 1.391 179.022 177.584 0.078 0.000 1.315 158 A CA 1.608 53.684 52.037 0.066 0.000 0.611 158 A CB -0.492 18.548 19.000 0.067 0.000 0.950 158 A HN 0.913 nan 8.150 nan 0.000 0.477 159 L N 1.629 122.920 121.223 0.113 0.000 2.437 159 L HA 0.201 4.543 4.340 0.003 0.000 0.243 159 L C -0.242 176.690 176.870 0.103 0.000 1.346 159 L CA 0.783 55.689 54.840 0.111 0.000 1.233 159 L CB -0.583 41.577 42.059 0.169 0.000 1.436 159 L HN 0.254 nan 8.230 nan 0.000 0.416 160 T N -0.315 114.285 114.554 0.077 0.000 3.336 160 T HA 0.402 4.753 4.350 0.003 0.000 0.384 160 T C 0.029 174.723 174.700 -0.009 0.000 1.704 160 T CA -0.249 61.890 62.100 0.065 0.000 1.334 160 T CB 0.019 68.951 68.868 0.106 0.000 1.131 160 T HN 0.245 nan 8.240 nan 0.000 0.684 161 S N 1.159 116.820 115.700 -0.066 0.000 2.750 161 S HA 0.599 5.071 4.470 0.003 0.000 0.276 161 S C 0.762 175.265 174.600 -0.161 0.000 1.165 161 S CA -0.537 57.609 58.200 -0.089 0.000 1.047 161 S CB 1.457 64.625 63.200 -0.053 0.000 1.056 161 S HN 0.864 nan 8.310 nan 0.000 0.481 162 G N 1.419 110.087 108.800 -0.221 0.000 2.141 162 G HA2 -0.174 3.788 3.960 0.003 0.000 0.195 162 G HA3 -0.174 3.788 3.960 0.003 0.000 0.195 162 G C -0.296 174.306 174.900 -0.497 0.000 1.012 162 G CA -0.298 44.610 45.100 -0.320 0.000 0.696 162 G HN 0.744 nan 8.290 nan 0.000 0.508 163 V N 1.979 121.616 119.914 -0.462 0.000 2.472 163 V HA 0.642 4.764 4.120 0.003 0.000 0.290 163 V C -0.105 175.717 176.094 -0.453 0.000 1.037 163 V CA -0.805 61.251 62.300 -0.405 0.000 0.908 163 V CB 1.605 33.347 31.823 -0.136 0.000 0.985 163 V HN 0.369 nan 8.190 nan 0.000 0.454 164 H N 2.152 121.185 119.070 -0.063 0.000 2.800 164 H HA 0.410 4.968 4.556 0.003 0.000 0.322 164 H C -0.502 174.801 175.328 -0.043 0.000 0.979 164 H CA -0.498 55.460 56.048 -0.150 0.000 1.277 164 H CB 1.774 31.384 29.762 -0.254 0.000 1.484 164 H HN 0.528 nan 8.280 nan 0.000 0.512 165 T N 5.409 120.002 114.554 0.066 0.000 2.874 165 T HA 0.295 4.647 4.350 0.003 0.000 0.321 165 T C 0.473 175.224 174.700 0.085 0.000 1.075 165 T CA -0.512 61.691 62.100 0.172 0.000 0.966 165 T CB -0.199 68.758 68.868 0.148 0.000 1.001 165 T HN 0.199 nan 8.240 nan 0.000 0.476 166 F N 4.454 124.471 119.950 0.112 0.000 2.450 166 F HA 0.324 4.853 4.527 0.003 0.000 0.339 166 F C -1.232 174.612 175.800 0.073 0.000 1.146 166 F CA -2.026 56.021 58.000 0.079 0.000 1.267 166 F CB 0.188 39.231 39.000 0.072 0.000 1.178 166 F HN 0.302 nan 8.300 nan 0.000 0.585 167 P HA 0.165 nan 4.420 nan 0.000 0.275 167 P C -0.881 176.518 177.300 0.165 0.000 1.228 167 P CA -0.391 62.797 63.100 0.147 0.000 0.786 167 P CB 0.763 32.522 31.700 0.098 0.000 0.927 168 A N 2.544 125.443 122.820 0.131 0.000 2.466 168 A HA 0.369 4.691 4.320 0.003 0.000 0.238 168 A C 0.379 178.049 177.584 0.144 0.000 1.074 168 A CA -0.163 51.960 52.037 0.144 0.000 0.774 168 A CB -0.197 18.858 19.000 0.092 0.000 1.015 168 A HN 0.484 nan 8.150 nan 0.000 0.498 169 V N 1.299 121.308 119.914 0.158 0.000 2.487 169 V HA 0.531 4.653 4.120 0.003 0.000 0.298 169 V C -0.144 176.036 176.094 0.143 0.000 1.028 169 V CA -1.075 61.303 62.300 0.131 0.000 0.860 169 V CB 1.487 33.356 31.823 0.078 0.000 0.991 169 V HN 0.830 nan 8.190 nan 0.000 0.427 170 L N 4.929 126.230 121.223 0.130 0.000 2.433 170 L HA 0.371 4.713 4.340 0.003 0.000 0.284 170 L C 0.528 177.376 176.870 -0.038 0.000 1.120 170 L CA 0.791 55.644 54.840 0.021 0.000 0.879 170 L CB 0.330 42.405 42.059 0.026 0.000 1.232 170 L HN 0.944 nan 8.230 nan 0.000 0.454 171 Q N 1.566 121.322 119.800 -0.073 0.000 2.396 171 Q HA 0.075 4.417 4.340 0.003 0.000 0.221 171 Q C 1.484 177.436 176.000 -0.081 0.000 1.025 171 Q CA 0.324 56.091 55.803 -0.060 0.000 0.946 171 Q CB 1.014 29.722 28.738 -0.051 0.000 1.224 171 Q HN 0.809 nan 8.270 nan 0.000 0.539 172 S N -0.132 115.533 115.700 -0.058 0.000 2.365 172 S HA -0.248 4.223 4.470 0.003 0.000 0.225 172 S C 1.957 176.508 174.600 -0.082 0.000 1.039 172 S CA 1.852 60.017 58.200 -0.059 0.000 1.033 172 S CB -0.753 62.422 63.200 -0.042 0.000 0.887 172 S HN 0.729 nan 8.310 nan 0.000 0.447 173 S N 1.330 116.978 115.700 -0.086 0.000 2.420 173 S HA 0.153 4.625 4.470 0.003 0.000 0.237 173 S C 1.905 176.409 174.600 -0.160 0.000 1.023 173 S CA 1.357 59.495 58.200 -0.104 0.000 0.991 173 S CB -1.275 61.871 63.200 -0.089 0.000 0.792 173 S HN 1.714 nan 8.310 nan 0.000 0.488 174 G N -0.017 108.666 108.800 -0.195 0.000 2.218 174 G HA2 -0.146 3.816 3.960 0.003 0.000 0.216 174 G HA3 -0.146 3.816 3.960 0.003 0.000 0.216 174 G C -0.055 174.611 174.900 -0.390 0.000 0.994 174 G CA 0.027 44.959 45.100 -0.280 0.000 0.637 174 G HN 0.383 nan 8.290 nan 0.000 0.505 175 L N 0.337 121.376 121.223 -0.306 0.000 2.454 175 L HA 0.667 5.008 4.340 0.003 0.000 0.256 175 L C 0.771 177.402 176.870 -0.399 0.000 1.136 175 L CA -0.948 53.715 54.840 -0.295 0.000 0.804 175 L CB -0.134 41.835 42.059 -0.150 0.000 1.181 175 L HN 0.140 nan 8.230 nan 0.000 0.469 176 Y N -0.590 119.492 120.300 -0.363 0.000 2.488 176 Y HA 0.589 5.141 4.550 0.003 0.000 0.325 176 Y C 0.590 176.171 175.900 -0.531 0.000 1.204 176 Y CA -0.397 57.388 58.100 -0.525 0.000 1.229 176 Y CB 1.814 39.744 38.460 -0.883 0.000 1.274 176 Y HN 0.547 nan 8.280 nan 0.000 0.493 177 S N 1.022 116.710 115.700 -0.019 0.000 2.565 177 S HA 0.841 5.313 4.470 0.003 0.000 0.269 177 S C -2.106 172.621 174.600 0.211 0.000 1.153 177 S CA -0.606 57.679 58.200 0.143 0.000 0.835 177 S CB 0.877 64.135 63.200 0.096 0.000 1.122 177 S HN 0.678 nan 8.310 nan 0.000 0.462 178 L N 0.041 121.407 121.223 0.239 0.000 2.869 178 L HA 0.909 5.251 4.340 0.003 0.000 0.265 178 L C -0.891 176.081 176.870 0.171 0.000 1.011 178 L CA -0.489 54.473 54.840 0.204 0.000 0.913 178 L CB 1.243 43.453 42.059 0.252 0.000 1.490 178 L HN 0.484 nan 8.230 nan 0.000 0.410 179 S N 0.085 115.884 115.700 0.165 0.000 2.566 179 S HA 0.875 5.347 4.470 0.003 0.000 0.298 179 S C -1.126 173.680 174.600 0.344 0.000 1.083 179 S CA -0.248 58.054 58.200 0.170 0.000 0.978 179 S CB 1.546 64.753 63.200 0.012 0.000 1.073 179 S HN 1.019 nan 8.310 nan 0.000 0.491 180 S N 2.271 118.181 115.700 0.350 0.000 2.647 180 S HA 0.704 5.176 4.470 0.003 0.000 0.300 180 S C -0.851 174.071 174.600 0.537 0.000 1.129 180 S CA -0.530 57.953 58.200 0.473 0.000 1.029 180 S CB 0.544 63.991 63.200 0.412 0.000 1.007 180 S HN 0.925 nan 8.310 nan 0.000 0.484 181 V N 2.390 122.548 119.914 0.407 0.000 3.074 181 V HA 0.998 5.120 4.120 0.003 0.000 0.314 181 V C -0.593 175.382 176.094 -0.198 0.000 1.117 181 V CA -0.770 61.616 62.300 0.144 0.000 1.014 181 V CB 1.593 33.533 31.823 0.195 0.000 1.057 181 V HN 0.712 nan 8.190 nan 0.000 0.438 182 V N 1.098 120.744 119.914 -0.446 0.000 2.808 182 V HA 0.694 4.816 4.120 0.003 0.000 0.308 182 V C -0.226 175.621 176.094 -0.412 0.000 1.099 182 V CA 0.147 62.091 62.300 -0.595 0.000 0.920 182 V CB 2.480 33.671 31.823 -1.053 0.000 1.014 182 V HN 1.197 nan 8.190 nan 0.000 0.425 183 T N 6.393 120.757 114.554 -0.317 0.000 2.771 183 T HA 0.683 5.034 4.350 0.003 0.000 0.291 183 T C -0.287 174.284 174.700 -0.215 0.000 0.954 183 T CA -0.178 61.801 62.100 -0.202 0.000 1.045 183 T CB 1.005 69.799 68.868 -0.124 0.000 0.917 183 T HN 1.295 nan 8.240 nan 0.000 0.484 184 V N 0.782 120.590 119.914 -0.178 0.000 3.147 184 V HA 0.668 4.789 4.120 0.003 0.000 0.306 184 V C -3.214 172.850 176.094 -0.049 0.000 1.209 184 V CA -3.406 58.818 62.300 -0.127 0.000 1.023 184 V CB 1.736 33.450 31.823 -0.181 0.000 1.059 184 V HN 0.400 nan 8.190 nan 0.000 0.435 185 P HA 0.115 nan 4.420 nan 0.000 0.258 185 P C 1.173 178.487 177.300 0.023 0.000 1.214 185 P CA 0.882 63.987 63.100 0.009 0.000 0.872 185 P CB 0.726 32.438 31.700 0.019 0.000 0.890 186 S N 3.672 119.379 115.700 0.012 0.000 2.399 186 S HA -0.265 4.207 4.470 0.003 0.000 0.235 186 S C 2.064 176.680 174.600 0.026 0.000 1.063 186 S CA 2.416 60.626 58.200 0.018 0.000 1.070 186 S CB -0.729 62.477 63.200 0.010 0.000 0.904 186 S HN 0.553 nan 8.310 nan 0.000 0.456 187 S N 1.017 116.730 115.700 0.021 0.000 2.365 187 S HA -0.104 4.367 4.470 0.003 0.000 0.221 187 S C 1.757 176.373 174.600 0.027 0.000 1.037 187 S CA 1.717 59.929 58.200 0.020 0.000 1.060 187 S CB -1.266 61.942 63.200 0.014 0.000 0.974 187 S HN 0.528 nan 8.310 nan 0.000 0.427 188 S N 1.836 117.558 115.700 0.036 0.000 2.894 188 S HA 0.218 4.690 4.470 0.003 0.000 0.231 188 S C 0.019 174.659 174.600 0.067 0.000 0.971 188 S CA -0.043 58.182 58.200 0.042 0.000 1.005 188 S CB -0.730 62.502 63.200 0.053 0.000 0.799 188 S HN 0.450 nan 8.310 nan 0.000 0.527 189 L N 1.581 122.845 121.223 0.067 0.000 2.407 189 L HA 0.626 4.968 4.340 0.003 0.000 0.261 189 L C 0.795 177.696 176.870 0.052 0.000 1.108 189 L CA 0.250 55.142 54.840 0.088 0.000 0.995 189 L CB -0.035 42.072 42.059 0.079 0.000 1.349 189 L HN 0.197 nan 8.230 nan 0.000 0.423 190 G N 0.621 109.441 108.800 0.033 0.000 3.658 190 G HA2 -0.185 3.777 3.960 0.003 0.000 0.220 190 G HA3 -0.185 3.777 3.960 0.003 0.000 0.220 190 G C 0.430 175.327 174.900 -0.004 0.000 0.917 190 G CA 0.349 45.460 45.100 0.018 0.000 0.865 190 G HN 0.541 nan 8.290 nan 0.000 0.652 191 T N -0.436 114.106 114.554 -0.021 0.000 3.518 191 T HA 0.310 4.662 4.350 0.003 0.000 0.211 191 T C 0.879 175.527 174.700 -0.087 0.000 0.940 191 T CA 1.408 63.484 62.100 -0.040 0.000 1.307 191 T CB -0.031 68.819 68.868 -0.031 0.000 1.392 191 T HN 0.312 nan 8.240 nan 0.000 0.382 192 Q N 2.390 122.113 119.800 -0.129 0.000 2.337 192 Q HA 0.353 4.695 4.340 0.003 0.000 0.270 192 Q C -0.994 174.728 176.000 -0.465 0.000 1.002 192 Q CA 0.600 56.251 55.803 -0.253 0.000 0.888 192 Q CB 0.535 29.126 28.738 -0.244 0.000 1.222 192 Q HN 0.542 nan 8.270 nan 0.000 0.400 193 T N 4.274 118.536 114.554 -0.486 0.000 2.924 193 T HA 0.666 5.018 4.350 0.003 0.000 0.291 193 T C -1.260 173.105 174.700 -0.559 0.000 1.045 193 T CA -0.435 61.375 62.100 -0.484 0.000 1.015 193 T CB 0.567 69.354 68.868 -0.135 0.000 1.103 193 T HN 0.475 nan 8.240 nan 0.000 0.496 194 Y N 0.527 120.899 120.300 0.120 0.000 2.576 194 Y HA 0.804 5.356 4.550 0.003 0.000 0.346 194 Y C -0.540 175.523 175.900 0.272 0.000 1.018 194 Y CA -1.990 56.234 58.100 0.207 0.000 1.050 194 Y CB 0.830 39.434 38.460 0.241 0.000 1.280 194 Y HN 0.588 nan 8.280 nan 0.000 0.474 195 I N -0.594 120.239 120.570 0.439 0.000 2.686 195 I HA 0.784 4.956 4.170 0.003 0.000 0.295 195 I C -0.555 175.509 176.117 -0.087 0.000 1.114 195 I CA -1.595 59.815 61.300 0.183 0.000 1.038 195 I CB 1.337 39.377 38.000 0.068 0.000 1.238 195 I HN 0.744 nan 8.210 nan 0.000 0.420 196 c N 2.412 120.683 118.600 -0.549 0.000 2.405 196 c HA 0.694 5.265 4.570 0.003 0.000 0.365 196 c C -0.092 173.702 174.090 -0.493 0.000 1.233 196 c CA -0.534 55.162 56.329 -1.055 0.000 2.230 196 c CB -0.069 41.603 42.510 -1.397 0.000 2.443 196 c HN 0.879 nan 8.230 nan 0.000 0.556 197 N N 1.105 119.550 118.700 -0.425 0.000 2.706 197 N HA 0.451 5.193 4.740 0.003 0.000 0.240 197 N C -0.511 174.864 175.510 -0.225 0.000 1.039 197 N CA -0.453 52.454 53.050 -0.240 0.000 0.888 197 N CB 1.580 39.975 38.487 -0.154 0.000 1.128 197 N HN 0.831 nan 8.380 nan 0.000 0.512 198 V N 0.440 120.226 119.914 -0.213 0.000 2.432 198 V HA 0.493 4.615 4.120 0.003 0.000 0.275 198 V C -0.472 175.540 176.094 -0.136 0.000 1.043 198 V CA -0.435 61.754 62.300 -0.185 0.000 0.925 198 V CB 1.041 32.743 31.823 -0.202 0.000 0.985 198 V HN 0.495 nan 8.190 nan 0.000 0.466 199 N N 3.871 122.501 118.700 -0.117 0.000 2.354 199 N HA 0.376 5.118 4.740 0.003 0.000 0.287 199 N C -1.346 174.128 175.510 -0.061 0.000 1.016 199 N CA -0.385 52.617 53.050 -0.080 0.000 0.871 199 N CB 1.700 40.143 38.487 -0.074 0.000 1.299 199 N HN 0.979 nan 8.380 nan 0.000 0.482 200 H N 2.116 121.095 119.070 -0.151 0.000 2.854 200 H HA 0.095 4.653 4.556 0.003 0.000 0.275 200 H C 0.430 175.711 175.328 -0.079 0.000 1.198 200 H CA -0.354 55.599 56.048 -0.158 0.000 1.489 200 H CB 1.092 30.731 29.762 -0.205 0.000 1.519 200 H HN 0.422 nan 8.280 nan 0.000 0.503 201 K N 4.418 124.658 120.400 -0.267 0.000 2.032 201 K HA -0.009 4.313 4.320 0.003 0.000 0.209 201 K C -1.158 175.326 176.600 -0.193 0.000 1.048 201 K CA 1.122 57.298 56.287 -0.184 0.000 0.927 201 K CB -0.899 31.517 32.500 -0.140 0.000 0.712 201 K HN 0.421 nan 8.250 nan 0.000 0.441 202 P HA -0.140 nan 4.420 nan 0.000 0.221 202 P C 0.302 177.587 177.300 -0.026 0.000 1.141 202 P CA 1.706 64.696 63.100 -0.182 0.000 0.794 202 P CB -0.020 31.525 31.700 -0.258 0.000 0.764 203 S N -3.876 111.840 115.700 0.027 0.000 2.780 203 S HA 0.182 4.654 4.470 0.003 0.000 0.248 203 S C 0.455 175.100 174.600 0.075 0.000 1.036 203 S CA -0.400 57.875 58.200 0.125 0.000 1.061 203 S CB -1.154 62.203 63.200 0.262 0.000 1.037 203 S HN 0.082 nan 8.310 nan 0.000 0.584 204 N N 1.236 119.951 118.700 0.025 0.000 2.725 204 N HA -0.131 4.611 4.740 0.003 0.000 0.249 204 N C -0.788 174.734 175.510 0.020 0.000 1.103 204 N CA 0.828 53.885 53.050 0.011 0.000 0.707 204 N CB -1.478 37.017 38.487 0.013 0.000 1.043 204 N HN 0.508 nan 8.380 nan 0.000 0.553 205 T N 0.504 115.082 114.554 0.040 0.000 2.882 205 T HA 0.395 4.747 4.350 0.003 0.000 0.287 205 T C 0.628 175.324 174.700 -0.007 0.000 1.014 205 T CA 0.067 62.183 62.100 0.026 0.000 1.049 205 T CB 1.805 70.700 68.868 0.046 0.000 1.001 205 T HN 0.134 nan 8.240 nan 0.000 0.525 206 K N 1.658 122.043 120.400 -0.026 0.000 2.956 206 K HA 0.375 4.697 4.320 0.003 0.000 0.239 206 K C -1.453 175.114 176.600 -0.054 0.000 1.253 206 K CA -0.159 56.103 56.287 -0.042 0.000 0.963 206 K CB 0.501 32.982 32.500 -0.031 0.000 1.297 206 K HN 0.376 nan 8.250 nan 0.000 0.566 207 V N 1.816 121.684 119.914 -0.077 0.000 2.509 207 V HA 0.368 4.490 4.120 0.003 0.000 0.284 207 V C -0.415 175.617 176.094 -0.103 0.000 1.047 207 V CA -0.361 61.886 62.300 -0.087 0.000 0.952 207 V CB 1.580 33.336 31.823 -0.110 0.000 0.988 207 V HN 0.490 nan 8.190 nan 0.000 0.469 208 D N 3.236 123.585 120.400 -0.084 0.000 2.404 208 D HA 0.360 5.002 4.640 0.003 0.000 0.267 208 D C -0.207 176.052 176.300 -0.069 0.000 1.194 208 D CA -0.452 53.496 54.000 -0.086 0.000 0.910 208 D CB 1.256 42.023 40.800 -0.055 0.000 1.090 208 D HN 0.408 nan 8.370 nan 0.000 0.511 209 K N 1.365 121.709 120.400 -0.094 0.000 2.090 209 K HA 0.438 4.760 4.320 0.003 0.000 0.249 209 K C -0.106 176.488 176.600 -0.009 0.000 0.995 209 K CA -0.744 55.511 56.287 -0.053 0.000 0.914 209 K CB 0.856 33.314 32.500 -0.070 0.000 1.057 209 K HN 0.078 nan 8.250 nan 0.000 0.462 210 K N 1.436 121.858 120.400 0.036 0.000 2.221 210 K HA 0.450 4.771 4.320 0.003 0.000 0.258 210 K C -1.224 175.449 176.600 0.122 0.000 0.944 210 K CA -0.931 55.406 56.287 0.084 0.000 0.823 210 K CB 1.786 34.326 32.500 0.066 0.000 1.113 210 K HN 0.216 nan 8.250 nan 0.000 0.431 211 V N 2.796 122.820 119.914 0.184 0.000 2.384 211 V HA 0.262 4.383 4.120 0.003 0.000 0.287 211 V C -0.660 175.534 176.094 0.167 0.000 1.020 211 V CA -0.621 61.796 62.300 0.195 0.000 0.850 211 V CB 1.257 33.248 31.823 0.279 0.000 0.987 211 V HN 0.820 nan 8.190 nan 0.000 0.436 212 E N 6.779 127.053 120.200 0.124 0.000 2.216 212 E HA 0.397 4.748 4.350 0.003 0.000 0.260 212 E C -2.278 174.372 176.600 0.083 0.000 0.880 212 E CA -1.561 54.898 56.400 0.099 0.000 0.765 212 E CB 2.523 32.268 29.700 0.075 0.000 1.174 212 E HN 0.526 nan 8.360 nan 0.000 0.417 213 P HA -0.089 nan 4.420 nan 0.000 0.282 213 P C -0.438 176.891 177.300 0.047 0.000 1.273 213 P CA 0.059 63.197 63.100 0.062 0.000 0.809 213 P CB 0.978 32.714 31.700 0.061 0.000 1.246 214 K N 0.000 120.423 120.400 0.038 0.000 2.780 214 K HA 0.000 4.322 4.320 0.003 0.000 0.191 214 K CA 0.000 56.304 56.287 0.029 0.000 0.838 214 K CB 0.000 32.515 32.500 0.024 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543