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 3k3q_1_A DATA FIRST_RESID 4 DATA SEQUENCE AVQLVDSGGG TLQAGKSLRL ScAISGLAFD GGAMGSEHRL TAGAMGWFRQ DATA SEQUENCE APGKDREFVA AISPRTDETY YAESLEGRFS VSRDAAATMV FLQADNVRLD DATA SEQUENCE DTASYYcAAD EDVTPRVMGV IPHADHWGQG TLVTVSS 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.527 177.584 -0.096 0.000 1.274 4 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 4 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 5 V N 2.202 122.030 119.914 -0.144 0.000 2.763 5 V HA 0.302 4.423 4.120 0.001 0.000 0.306 5 V C 0.482 176.483 176.094 -0.155 0.000 1.059 5 V CA 0.720 62.876 62.300 -0.240 0.000 1.138 5 V CB 0.955 32.479 31.823 -0.498 0.000 0.940 5 V HN 0.876 nan 8.190 nan 0.000 0.489 6 Q N 3.789 123.502 119.800 -0.146 0.000 2.340 6 Q HA 0.592 4.933 4.340 0.001 0.000 0.276 6 Q C -1.865 174.095 176.000 -0.068 0.000 1.048 6 Q CA -0.819 54.940 55.803 -0.074 0.000 0.832 6 Q CB 2.629 31.341 28.738 -0.044 0.000 1.373 6 Q HN 0.417 nan 8.270 nan 0.000 0.409 7 L N 2.335 123.542 121.223 -0.027 0.000 2.406 7 L HA 0.570 4.910 4.340 0.001 0.000 0.272 7 L C -1.068 175.810 176.870 0.014 0.000 0.980 7 L CA -0.683 54.142 54.840 -0.024 0.000 0.831 7 L CB 1.924 43.969 42.059 -0.023 0.000 1.253 7 L HN 0.458 nan 8.230 nan 0.000 0.406 8 V N 2.569 122.493 119.914 0.016 0.000 2.340 8 V HA 0.237 4.357 4.120 0.001 0.000 0.277 8 V C -0.319 175.825 176.094 0.083 0.000 1.017 8 V CA -0.915 61.415 62.300 0.050 0.000 0.820 8 V CB 1.593 33.444 31.823 0.046 0.000 1.028 8 V HN 0.676 nan 8.190 nan 0.000 0.436 9 D N 2.978 123.446 120.400 0.113 0.000 2.363 9 D HA 0.621 5.261 4.640 0.001 0.000 0.240 9 D C 0.392 176.799 176.300 0.179 0.000 1.236 9 D CA 0.183 54.309 54.000 0.210 0.000 0.927 9 D CB 0.846 41.794 40.800 0.247 0.000 1.150 9 D HN 0.741 nan 8.370 nan 0.000 0.458 10 S N -2.103 113.722 115.700 0.208 0.000 2.633 10 S HA 0.577 5.047 4.470 0.001 0.000 0.271 10 S C 0.327 174.981 174.600 0.091 0.000 1.112 10 S CA -0.454 57.822 58.200 0.126 0.000 0.828 10 S CB 1.154 64.422 63.200 0.114 0.000 1.086 10 S HN 1.230 nan 8.310 nan 0.000 0.461 11 G N -0.367 108.457 108.800 0.041 0.000 2.192 11 G HA2 0.187 4.147 3.960 0.001 0.000 0.193 11 G HA3 0.187 4.147 3.960 0.001 0.000 0.193 11 G C 0.746 175.624 174.900 -0.036 0.000 0.999 11 G CA 0.141 45.236 45.100 -0.007 0.000 0.659 11 G HN 1.690 nan 8.290 nan 0.000 0.503 12 G N -0.522 108.271 108.800 -0.011 0.000 2.636 12 G HA2 0.716 4.676 3.960 0.001 0.000 0.246 12 G HA3 0.716 4.676 3.960 0.001 0.000 0.246 12 G C 0.833 175.725 174.900 -0.013 0.000 1.216 12 G CA 1.300 46.390 45.100 -0.015 0.000 0.854 12 G HN 1.764 nan 8.290 nan 0.000 0.572 13 G N -1.260 107.534 108.800 -0.010 0.000 2.384 13 G HA2 0.542 4.503 3.960 0.001 0.000 0.150 13 G HA3 0.542 4.503 3.960 0.001 0.000 0.150 13 G C -0.225 174.671 174.900 -0.006 0.000 1.269 13 G CA 0.785 45.881 45.100 -0.006 0.000 1.094 13 G HN 1.979 nan 8.290 nan 0.000 0.467 14 T N -1.820 112.728 114.554 -0.010 0.000 2.868 14 T HA 0.812 5.163 4.350 0.001 0.000 0.306 14 T C -0.913 173.777 174.700 -0.016 0.000 1.224 14 T CA -0.582 61.514 62.100 -0.007 0.000 1.012 14 T CB 2.082 70.951 68.868 0.002 0.000 1.221 14 T HN 1.165 nan 8.240 nan 0.000 0.499 15 L N 0.256 121.470 121.223 -0.016 0.000 2.600 15 L HA 0.571 4.911 4.340 0.001 0.000 0.257 15 L C -0.744 176.116 176.870 -0.018 0.000 1.048 15 L CA -1.062 53.764 54.840 -0.023 0.000 0.869 15 L CB 2.657 44.693 42.059 -0.038 0.000 1.482 15 L HN 0.806 nan 8.230 nan 0.000 0.408 16 Q N 0.641 120.428 119.800 -0.022 0.000 2.214 16 Q HA 0.607 4.948 4.340 0.001 0.000 0.251 16 Q C -0.316 175.670 176.000 -0.024 0.000 0.936 16 Q CA -0.646 55.147 55.803 -0.018 0.000 0.894 16 Q CB 1.907 30.634 28.738 -0.018 0.000 1.252 16 Q HN 0.690 nan 8.270 nan 0.000 0.448 17 A N 1.683 124.492 122.820 -0.019 0.000 2.553 17 A HA 0.349 4.670 4.320 0.001 0.000 0.258 17 A C 1.010 178.573 177.584 -0.034 0.000 1.069 17 A CA 1.069 53.092 52.037 -0.024 0.000 0.767 17 A CB -1.052 17.938 19.000 -0.016 0.000 0.997 17 A HN 1.110 nan 8.150 nan 0.000 0.512 18 G N 1.931 110.702 108.800 -0.047 0.000 2.278 18 G HA2 -0.178 3.782 3.960 0.001 0.000 0.210 18 G HA3 -0.178 3.782 3.960 0.001 0.000 0.210 18 G C 0.346 175.208 174.900 -0.063 0.000 1.000 18 G CA 0.213 45.280 45.100 -0.056 0.000 0.635 18 G HN 0.793 nan 8.290 nan 0.000 0.495 19 K N 1.796 122.161 120.400 -0.058 0.000 2.319 19 K HA 0.626 4.947 4.320 0.001 0.000 0.265 19 K C 0.445 176.996 176.600 -0.081 0.000 1.000 19 K CA 0.235 56.485 56.287 -0.062 0.000 0.943 19 K CB 0.872 33.341 32.500 -0.051 0.000 0.950 19 K HN 0.213 nan 8.250 nan 0.000 0.485 20 S N 1.959 117.609 115.700 -0.083 0.000 2.499 20 S HA 0.462 4.933 4.470 0.001 0.000 0.279 20 S C -0.440 174.100 174.600 -0.101 0.000 1.219 20 S CA -0.942 57.198 58.200 -0.100 0.000 1.062 20 S CB 0.070 63.215 63.200 -0.092 0.000 0.978 20 S HN 0.492 nan 8.310 nan 0.000 0.489 21 L N 2.119 123.269 121.223 -0.123 0.000 2.346 21 L HA 0.761 5.102 4.340 0.001 0.000 0.274 21 L C -0.640 176.148 176.870 -0.137 0.000 1.007 21 L CA -0.838 53.925 54.840 -0.129 0.000 0.818 21 L CB 1.419 43.384 42.059 -0.158 0.000 1.284 21 L HN 0.437 nan 8.230 nan 0.000 0.424 22 R N 4.364 124.788 120.500 -0.126 0.000 2.480 22 R HA 0.712 5.052 4.340 0.001 0.000 0.306 22 R C -1.406 174.824 176.300 -0.116 0.000 0.958 22 R CA -0.696 55.335 56.100 -0.115 0.000 0.861 22 R CB 2.248 32.491 30.300 -0.095 0.000 1.171 22 R HN 0.697 nan 8.270 nan 0.000 0.445 23 L N 1.370 122.501 121.223 -0.154 0.000 2.346 23 L HA 0.571 4.911 4.340 0.001 0.000 0.274 23 L C -0.272 176.673 176.870 0.124 0.000 1.007 23 L CA -0.697 54.048 54.840 -0.158 0.000 0.818 23 L CB 2.309 44.016 42.059 -0.587 0.000 1.284 23 L HN 0.559 nan 8.230 nan 0.000 0.424 24 S N 0.607 116.488 115.700 0.302 0.000 2.570 24 S HA 0.590 5.061 4.470 0.001 0.000 0.286 24 S C -1.412 173.444 174.600 0.426 0.000 1.099 24 S CA -0.556 57.928 58.200 0.475 0.000 0.913 24 S CB 2.278 65.760 63.200 0.470 0.000 1.085 24 S HN 0.691 nan 8.310 nan 0.000 0.480 25 c N 2.676 121.430 118.600 0.256 0.000 2.505 25 c HA 0.785 5.356 4.570 0.001 0.000 0.342 25 c C -0.290 173.787 174.090 -0.022 0.000 1.121 25 c CA -0.408 55.979 56.329 0.096 0.000 1.306 25 c CB -0.587 41.867 42.510 -0.093 0.000 1.897 25 c HN 0.983 nan 8.230 nan 0.000 0.446 26 A N 7.219 130.043 122.820 0.008 0.000 2.279 26 A HA 0.697 5.018 4.320 0.001 0.000 0.306 26 A C -0.241 177.327 177.584 -0.028 0.000 1.300 26 A CA -0.273 51.759 52.037 -0.008 0.000 0.925 26 A CB 0.113 19.127 19.000 0.024 0.000 1.152 26 A HN 0.870 nan 8.150 nan 0.000 0.544 27 I N 2.100 122.648 120.570 -0.036 0.000 2.677 27 I HA 0.572 4.743 4.170 0.001 0.000 0.305 27 I C 0.651 176.745 176.117 -0.038 0.000 0.988 27 I CA -0.131 61.147 61.300 -0.038 0.000 1.260 27 I CB 1.892 39.905 38.000 0.022 0.000 1.410 27 I HN 0.721 nan 8.210 nan 0.000 0.523 28 S N 2.258 117.909 115.700 -0.082 0.000 2.560 28 S HA 0.605 5.075 4.470 0.001 0.000 0.283 28 S C -0.144 174.370 174.600 -0.144 0.000 1.141 28 S CA 0.030 58.180 58.200 -0.084 0.000 0.902 28 S CB 1.540 64.708 63.200 -0.054 0.000 1.104 28 S HN 1.354 nan 8.310 nan 0.000 0.454 29 G N 1.570 110.281 108.800 -0.147 0.000 2.176 29 G HA2 -0.138 3.823 3.960 0.001 0.000 0.232 29 G HA3 -0.138 3.823 3.960 0.001 0.000 0.232 29 G C -0.330 174.412 174.900 -0.264 0.000 0.986 29 G CA 0.085 45.076 45.100 -0.181 0.000 0.643 29 G HN 1.069 nan 8.290 nan 0.000 0.522 30 L N 0.462 121.481 121.223 -0.341 0.000 2.325 30 L HA 0.677 5.018 4.340 0.001 0.000 0.281 30 L C 1.459 178.055 176.870 -0.455 0.000 1.004 30 L CA -0.298 54.215 54.840 -0.545 0.000 0.823 30 L CB 1.733 43.200 42.059 -0.986 0.000 1.236 30 L HN 0.138 nan 8.230 nan 0.000 0.415 31 A N 2.763 125.396 122.820 -0.313 0.000 2.167 31 A HA 0.043 4.364 4.320 0.001 0.000 0.214 31 A C 0.908 178.486 177.584 -0.010 0.000 1.151 31 A CA -0.005 51.956 52.037 -0.126 0.000 0.735 31 A CB -0.392 18.564 19.000 -0.074 0.000 0.802 31 A HN 0.726 nan 8.150 nan 0.000 0.467 32 F N -0.536 119.400 119.950 -0.023 0.000 2.978 32 F HA -0.215 4.312 4.527 0.001 0.000 0.248 32 F C 0.406 176.205 175.800 -0.003 0.000 0.994 32 F CA 1.125 59.116 58.000 -0.015 0.000 0.849 32 F CB -1.770 37.216 39.000 -0.023 0.000 0.737 32 F HN 0.346 nan 8.300 nan 0.000 0.800 33 D N 0.336 120.810 120.400 0.124 0.000 3.071 33 D HA 0.449 5.089 4.640 0.001 0.000 0.259 33 D C 1.192 177.545 176.300 0.089 0.000 1.331 33 D CA 0.962 55.018 54.000 0.092 0.000 0.861 33 D CB -0.448 40.383 40.800 0.051 0.000 1.059 33 D HN 0.530 nan 8.370 nan 0.000 0.486 34 G N 0.196 109.067 108.800 0.117 0.000 2.149 34 G HA2 -0.105 3.856 3.960 0.001 0.000 0.235 34 G HA3 -0.105 3.856 3.960 0.001 0.000 0.235 34 G C 0.960 175.897 174.900 0.062 0.000 1.018 34 G CA 0.137 45.310 45.100 0.122 0.000 0.728 34 G HN 0.924 nan 8.290 nan 0.000 0.508 35 G N -0.201 108.627 108.800 0.048 0.000 2.546 35 G HA2 0.100 4.061 3.960 0.001 0.000 0.346 35 G HA3 0.100 4.061 3.960 0.001 0.000 0.346 35 G C 1.685 176.566 174.900 -0.032 0.000 1.334 35 G CA 2.171 47.272 45.100 0.002 0.000 0.925 35 G HN 1.931 nan 8.290 nan 0.000 0.537 36 A N -1.765 121.025 122.820 -0.049 0.000 1.927 36 A HA -0.156 4.165 4.320 0.001 0.000 0.220 36 A C 2.685 180.210 177.584 -0.098 0.000 1.185 36 A CA 3.438 55.437 52.037 -0.062 0.000 0.639 36 A CB -0.422 18.543 19.000 -0.058 0.000 0.820 36 A HN 0.724 nan 8.150 nan 0.000 0.451 37 M N -1.377 118.108 119.600 -0.192 0.000 2.089 37 M HA -0.009 4.472 4.480 0.001 0.000 0.257 37 M C 1.331 177.552 176.300 -0.133 0.000 1.071 37 M CA 1.715 56.820 55.300 -0.325 0.000 1.096 37 M CB -1.870 30.121 32.600 -1.016 0.000 1.330 37 M HN 0.814 nan 8.290 nan 0.000 0.403 38 G N -1.847 106.925 108.800 -0.046 0.000 2.355 38 G HA2 -0.077 3.883 3.960 0.001 0.000 0.619 38 G HA3 -0.077 3.883 3.960 0.001 0.000 0.619 38 G C 0.249 175.217 174.900 0.113 0.000 1.337 38 G CA -0.208 44.919 45.100 0.045 0.000 0.993 38 G HN 0.098 nan 8.290 nan 0.000 0.599 39 S N -0.270 115.480 115.700 0.083 0.000 2.420 39 S HA -0.129 4.342 4.470 0.001 0.000 0.237 39 S C 1.992 176.646 174.600 0.090 0.000 1.023 39 S CA 2.418 60.665 58.200 0.077 0.000 0.991 39 S CB -0.223 63.006 63.200 0.049 0.000 0.792 39 S HN 0.660 nan 8.310 nan 0.000 0.488 40 E N 0.393 120.667 120.200 0.123 0.000 2.333 40 E HA -0.100 4.250 4.350 0.001 0.000 0.198 40 E C 1.021 177.608 176.600 -0.021 0.000 1.007 40 E CA 0.973 57.413 56.400 0.066 0.000 0.845 40 E CB -0.214 29.540 29.700 0.089 0.000 0.766 40 E HN 0.630 nan 8.360 nan 0.000 0.507 41 H N -1.319 117.760 119.070 0.015 0.000 2.594 41 H HA 0.290 4.847 4.556 0.001 0.000 0.279 41 H C 1.409 176.751 175.328 0.024 0.000 1.042 41 H CA -0.077 55.981 56.048 0.017 0.000 1.177 41 H CB 0.301 30.074 29.762 0.018 0.000 1.524 41 H HN 0.003 nan 8.280 nan 0.000 0.537 42 R N 0.632 121.202 120.500 0.116 0.000 2.159 42 R HA -0.193 4.147 4.340 0.001 0.000 0.252 42 R C 0.652 176.990 176.300 0.064 0.000 1.144 42 R CA 1.777 57.928 56.100 0.086 0.000 0.961 42 R CB -0.214 30.122 30.300 0.059 0.000 0.877 42 R HN 0.186 nan 8.270 nan 0.000 0.444 43 L N 0.255 121.499 121.223 0.036 0.000 2.446 43 L HA 0.036 4.377 4.340 0.001 0.000 0.219 43 L C 1.476 178.357 176.870 0.018 0.000 1.116 43 L CA 1.647 56.498 54.840 0.018 0.000 0.844 43 L CB -0.041 42.018 42.059 0.001 0.000 0.970 43 L HN 0.392 nan 8.230 nan 0.000 0.457 44 T N -2.458 112.115 114.554 0.032 0.000 3.242 44 T HA 0.754 5.105 4.350 0.001 0.000 0.253 44 T C 0.143 174.894 174.700 0.086 0.000 0.946 44 T CA 0.105 62.230 62.100 0.040 0.000 0.944 44 T CB -0.074 68.803 68.868 0.014 0.000 1.122 44 T HN 0.144 nan 8.240 nan 0.000 0.546 45 A N -0.386 122.481 122.820 0.077 0.000 2.590 45 A HA 0.835 5.156 4.320 0.001 0.000 0.296 45 A C 0.076 177.710 177.584 0.082 0.000 1.050 45 A CA -0.248 51.840 52.037 0.085 0.000 0.697 45 A CB 0.709 19.780 19.000 0.118 0.000 1.277 45 A HN 1.706 nan 8.150 nan 0.000 0.411 46 G N -0.886 107.963 108.800 0.081 0.000 2.576 46 G HA2 0.667 4.627 3.960 0.001 0.000 0.686 46 G HA3 0.667 4.627 3.960 0.001 0.000 0.686 46 G C -0.464 174.445 174.900 0.014 0.000 1.242 46 G CA 0.278 45.449 45.100 0.119 0.000 0.819 46 G HN 2.870 nan 8.290 nan 0.000 0.655 47 A N 0.838 123.672 122.820 0.024 0.000 2.565 47 A HA 0.860 5.181 4.320 0.001 0.000 0.298 47 A C -0.592 176.960 177.584 -0.054 0.000 1.062 47 A CA -0.148 51.860 52.037 -0.049 0.000 0.723 47 A CB 1.262 20.250 19.000 -0.020 0.000 1.282 47 A HN 1.465 nan 8.150 nan 0.000 0.400 48 M N 1.965 121.491 119.600 -0.124 0.000 2.197 48 M HA 0.656 5.136 4.480 0.001 0.000 0.301 48 M C 0.355 176.576 176.300 -0.131 0.000 0.987 48 M CA -0.059 55.154 55.300 -0.145 0.000 0.921 48 M CB 2.390 34.864 32.600 -0.211 0.000 1.569 48 M HN 1.081 nan 8.290 nan 0.000 0.431 49 G N 1.618 110.308 108.800 -0.182 0.000 2.782 49 G HA2 0.772 4.732 3.960 0.001 0.000 0.304 49 G HA3 0.772 4.732 3.960 0.001 0.000 0.304 49 G C -2.663 172.020 174.900 -0.362 0.000 1.315 49 G CA -0.577 44.441 45.100 -0.138 0.000 0.791 49 G HN 0.655 nan 8.290 nan 0.000 0.519 50 W N -0.866 120.346 121.300 -0.147 0.000 2.915 50 W HA 0.767 5.427 4.660 0.001 0.000 0.337 50 W C -1.204 175.154 176.519 -0.268 0.000 1.102 50 W CA -0.586 56.713 57.345 -0.076 0.000 1.224 50 W CB 2.240 31.639 29.460 -0.101 0.000 1.416 50 W HN 0.344 nan 8.180 nan 0.000 0.503 51 F N 1.845 122.002 119.950 0.346 0.000 2.603 51 F HA 0.697 5.225 4.527 0.001 0.000 0.317 51 F C 0.099 176.045 175.800 0.244 0.000 1.066 51 F CA -1.315 56.859 58.000 0.290 0.000 0.941 51 F CB 2.164 41.456 39.000 0.486 0.000 1.291 51 F HN 0.254 nan 8.300 nan 0.000 0.472 52 R N 1.073 121.710 120.500 0.228 0.000 2.707 52 R HA 0.654 4.995 4.340 0.001 0.000 0.272 52 R C -1.962 174.373 176.300 0.059 0.000 1.011 52 R CA -1.118 54.947 56.100 -0.059 0.000 0.893 52 R CB 2.204 32.004 30.300 -0.834 0.000 1.233 52 R HN 0.646 nan 8.270 nan 0.000 0.464 53 Q N 1.826 121.688 119.800 0.102 0.000 2.320 53 Q HA 0.545 4.885 4.340 0.001 0.000 0.268 53 Q C -1.327 174.708 176.000 0.057 0.000 1.023 53 Q CA -0.490 55.370 55.803 0.096 0.000 0.744 53 Q CB 2.177 31.004 28.738 0.148 0.000 1.246 53 Q HN 0.811 nan 8.270 nan 0.000 0.462 54 A N 5.508 128.348 122.820 0.033 0.000 2.409 54 A HA 0.444 4.765 4.320 0.001 0.000 0.267 54 A C -2.257 175.354 177.584 0.046 0.000 1.127 54 A CA -1.328 50.732 52.037 0.039 0.000 0.795 54 A CB -0.130 18.891 19.000 0.036 0.000 1.061 54 A HN 0.645 nan 8.150 nan 0.000 0.502 55 P HA 0.091 nan 4.420 nan 0.000 0.253 55 P C 1.032 178.353 177.300 0.035 0.000 1.159 55 P CA 2.333 65.460 63.100 0.046 0.000 0.779 55 P CB 0.189 31.917 31.700 0.047 0.000 0.745 56 G N 1.957 110.774 108.800 0.029 0.000 2.141 56 G HA2 -0.243 3.717 3.960 0.001 0.000 0.242 56 G HA3 -0.243 3.717 3.960 0.001 0.000 0.242 56 G C 0.068 174.980 174.900 0.019 0.000 0.982 56 G CA -0.116 44.996 45.100 0.021 0.000 0.662 56 G HN 0.527 nan 8.290 nan 0.000 0.527 57 K N -0.288 120.125 120.400 0.022 0.000 2.395 57 K HA 0.516 4.837 4.320 0.001 0.000 0.245 57 K C -0.888 175.721 176.600 0.016 0.000 1.017 57 K CA -1.096 55.204 56.287 0.021 0.000 0.852 57 K CB 1.113 33.631 32.500 0.029 0.000 1.311 57 K HN 0.039 nan 8.250 nan 0.000 0.452 58 D N 1.139 121.550 120.400 0.018 0.000 2.357 58 D HA 0.033 4.673 4.640 0.001 0.000 0.242 58 D C -0.077 176.238 176.300 0.025 0.000 1.153 58 D CA -0.022 53.984 54.000 0.011 0.000 0.918 58 D CB 0.523 41.337 40.800 0.023 0.000 1.181 58 D HN 0.233 nan 8.370 nan 0.000 0.435 59 R N 1.417 121.916 120.500 -0.002 0.000 2.370 59 R HA 0.095 4.436 4.340 0.001 0.000 0.309 59 R C -0.301 176.099 176.300 0.166 0.000 1.059 59 R CA -0.177 55.938 56.100 0.027 0.000 0.981 59 R CB 0.167 30.382 30.300 -0.143 0.000 0.972 59 R HN 0.540 nan 8.270 nan 0.000 0.437 60 E N 4.892 125.232 120.200 0.233 0.000 2.256 60 E HA 0.176 4.527 4.350 0.001 0.000 0.267 60 E C -1.184 175.629 176.600 0.354 0.000 0.892 60 E CA -0.950 55.619 56.400 0.282 0.000 0.775 60 E CB 1.351 31.136 29.700 0.142 0.000 1.207 60 E HN 0.504 nan 8.360 nan 0.000 0.420 61 F N 2.858 122.881 119.950 0.121 0.000 2.418 61 F HA 0.216 4.744 4.527 0.001 0.000 0.341 61 F C -0.026 175.604 175.800 -0.282 0.000 1.120 61 F CA -0.039 57.726 58.000 -0.393 0.000 1.232 61 F CB 1.138 39.928 39.000 -0.349 0.000 1.175 61 F HN 0.323 nan 8.300 nan 0.000 0.569 62 V N 3.541 122.616 119.914 -1.397 0.000 3.050 62 V HA 0.581 4.701 4.120 0.001 0.000 0.223 62 V C 0.311 175.540 176.094 -1.443 0.000 1.162 62 V CA 0.457 62.120 62.300 -1.061 0.000 1.247 62 V CB 0.008 31.411 31.823 -0.701 0.000 1.125 62 V HN 0.961 nan 8.190 nan 0.000 0.508 63 A N -1.014 120.979 122.820 -1.379 0.000 2.610 63 A HA 0.933 5.254 4.320 0.001 0.000 0.291 63 A C -1.283 176.064 177.584 -0.395 0.000 1.086 63 A CA 0.098 51.571 52.037 -0.939 0.000 0.677 63 A CB 1.550 20.003 19.000 -0.911 0.000 1.278 63 A HN 1.146 nan 8.150 nan 0.000 0.414 64 A N 0.215 122.957 122.820 -0.131 0.000 2.594 64 A HA 0.830 5.151 4.320 0.001 0.000 0.295 64 A C -1.264 176.299 177.584 -0.035 0.000 1.071 64 A CA -0.236 51.809 52.037 0.012 0.000 0.685 64 A CB 0.997 20.105 19.000 0.180 0.000 1.285 64 A HN 1.787 nan 8.150 nan 0.000 0.405 65 I N 0.250 120.797 120.570 -0.038 0.000 2.892 65 I HA 0.610 4.781 4.170 0.001 0.000 0.306 65 I C 0.276 176.348 176.117 -0.075 0.000 1.078 65 I CA -0.590 60.686 61.300 -0.039 0.000 1.032 65 I CB 2.233 40.216 38.000 -0.027 0.000 1.229 65 I HN 0.669 nan 8.210 nan 0.000 0.435 66 S N 5.540 121.200 115.700 -0.067 0.000 2.548 66 S HA 0.361 4.831 4.470 0.001 0.000 0.277 66 S C -1.568 172.918 174.600 -0.190 0.000 1.315 66 S CA -1.345 56.791 58.200 -0.106 0.000 1.050 66 S CB 1.069 64.237 63.200 -0.054 0.000 0.918 66 S HN 0.523 nan 8.310 nan 0.000 0.497 67 P HA -0.027 nan 4.420 nan 0.000 0.223 67 P C 0.371 177.518 177.300 -0.255 0.000 1.151 67 P CA 0.909 63.706 63.100 -0.504 0.000 0.787 67 P CB 0.191 31.244 31.700 -1.078 0.000 0.788 68 R N -1.872 118.544 120.500 -0.140 0.000 2.541 68 R HA 0.313 4.654 4.340 0.001 0.000 0.332 68 R C 0.534 176.812 176.300 -0.037 0.000 0.951 68 R CA 0.297 56.359 56.100 -0.063 0.000 1.136 68 R CB 0.589 30.874 30.300 -0.024 0.000 1.449 68 R HN 0.130 nan 8.270 nan 0.000 0.531 69 T N -0.058 114.471 114.554 -0.041 0.000 2.724 69 T HA 0.203 4.553 4.350 0.001 0.000 0.274 69 T C -0.204 174.489 174.700 -0.010 0.000 0.984 69 T CA -0.460 61.631 62.100 -0.016 0.000 1.024 69 T CB 1.924 70.787 68.868 -0.007 0.000 1.320 69 T HN -0.195 nan 8.240 nan 0.000 0.555 70 D N 0.227 120.633 120.400 0.009 0.000 2.363 70 D HA 0.145 4.785 4.640 0.001 0.000 0.214 70 D C -0.142 176.182 176.300 0.040 0.000 1.093 70 D CA -0.045 53.970 54.000 0.025 0.000 0.837 70 D CB 0.227 41.047 40.800 0.034 0.000 0.948 70 D HN 0.401 nan 8.370 nan 0.000 0.507 71 E N 0.495 120.714 120.200 0.032 0.000 2.414 71 E HA 0.193 4.544 4.350 0.001 0.000 0.263 71 E C 0.248 176.885 176.600 0.062 0.000 1.000 71 E CA 0.360 56.791 56.400 0.052 0.000 0.914 71 E CB 0.741 30.463 29.700 0.037 0.000 0.948 71 E HN 0.179 nan 8.360 nan 0.000 0.444 72 T N 0.066 114.686 114.554 0.110 0.000 2.865 72 T HA 0.553 4.903 4.350 0.001 0.000 0.294 72 T C -1.381 173.446 174.700 0.211 0.000 1.119 72 T CA -0.897 61.261 62.100 0.097 0.000 1.007 72 T CB 1.266 70.197 68.868 0.106 0.000 1.225 72 T HN 0.470 nan 8.240 nan 0.000 0.515 73 Y N 0.143 120.420 120.300 -0.039 0.000 2.436 73 Y HA 0.600 5.150 4.550 0.001 0.000 0.327 73 Y C -2.377 173.549 175.900 0.043 0.000 1.138 73 Y CA -1.509 56.657 58.100 0.109 0.000 1.042 73 Y CB 1.467 39.997 38.460 0.116 0.000 1.302 73 Y HN 0.859 nan 8.280 nan 0.000 0.439 74 Y N 3.232 123.154 120.300 -0.629 0.000 2.536 74 Y HA 0.765 5.315 4.550 0.001 0.000 0.347 74 Y C 0.081 175.639 175.900 -0.570 0.000 1.000 74 Y CA -1.195 56.638 58.100 -0.444 0.000 1.051 74 Y CB 2.041 40.362 38.460 -0.231 0.000 1.259 74 Y HN 0.812 nan 8.280 nan 0.000 0.468 75 A N 1.537 124.306 122.820 -0.086 0.000 2.491 75 A HA 0.088 4.409 4.320 0.001 0.000 0.261 75 A C 1.460 179.048 177.584 0.006 0.000 1.101 75 A CA 0.158 52.217 52.037 0.037 0.000 0.772 75 A CB -0.089 18.956 19.000 0.075 0.000 1.043 75 A HN 1.052 nan 8.150 nan 0.000 0.501 76 E N 2.876 123.086 120.200 0.017 0.000 2.277 76 E HA -0.306 4.044 4.350 0.001 0.000 0.216 76 E C 1.395 178.012 176.600 0.028 0.000 1.068 76 E CA 2.331 58.748 56.400 0.028 0.000 0.866 76 E CB -0.230 29.506 29.700 0.061 0.000 0.749 76 E HN 0.666 nan 8.360 nan 0.000 0.465 77 S N -0.409 115.318 115.700 0.046 0.000 2.595 77 S HA 0.022 4.493 4.470 0.001 0.000 0.235 77 S C 0.893 175.529 174.600 0.060 0.000 0.974 77 S CA 0.880 59.110 58.200 0.050 0.000 0.942 77 S CB 0.027 63.264 63.200 0.061 0.000 0.766 77 S HN 0.367 nan 8.310 nan 0.000 0.536 78 L N 0.032 121.289 121.223 0.056 0.000 3.443 78 L HA 0.374 4.715 4.340 0.001 0.000 0.339 78 L C 1.101 177.992 176.870 0.035 0.000 1.326 78 L CA -0.045 54.861 54.840 0.111 0.000 0.920 78 L CB 0.434 42.621 42.059 0.212 0.000 1.364 78 L HN -0.028 nan 8.230 nan 0.000 0.612 79 E N 1.616 121.747 120.200 -0.116 0.000 2.285 79 E HA 0.002 4.353 4.350 0.001 0.000 0.194 79 E C 1.642 178.074 176.600 -0.280 0.000 0.997 79 E CA 1.163 57.333 56.400 -0.382 0.000 0.845 79 E CB 0.275 29.780 29.700 -0.326 0.000 0.782 79 E HN 0.337 nan 8.360 nan 0.000 0.491 80 G N 0.477 109.194 108.800 -0.138 0.000 3.814 80 G HA2 0.153 4.114 3.960 0.001 0.000 0.293 80 G HA3 0.153 4.114 3.960 0.001 0.000 0.293 80 G C 0.379 175.214 174.900 -0.109 0.000 1.243 80 G CA -0.206 44.824 45.100 -0.117 0.000 1.053 80 G HN 0.251 nan 8.290 nan 0.000 0.562 81 R N -1.876 118.554 120.500 -0.117 0.000 2.371 81 R HA 0.279 4.620 4.340 0.001 0.000 0.261 81 R C -0.795 175.204 176.300 -0.501 0.000 0.768 81 R CA -0.302 55.648 56.100 -0.250 0.000 0.992 81 R CB 0.236 30.422 30.300 -0.191 0.000 1.687 81 R HN 0.155 nan 8.270 nan 0.000 0.463 82 F N 0.296 120.209 119.950 -0.061 0.000 2.685 82 F HA 0.676 5.203 4.527 0.001 0.000 0.315 82 F C -0.612 175.217 175.800 0.048 0.000 1.126 82 F CA -0.996 57.005 58.000 0.000 0.000 0.950 82 F CB 2.536 41.575 39.000 0.065 0.000 1.360 82 F HN -0.110 nan 8.300 nan 0.000 0.469 83 S N 1.161 117.091 115.700 0.384 0.000 2.652 83 S HA 0.591 5.061 4.470 0.001 0.000 0.273 83 S C -1.650 173.127 174.600 0.295 0.000 1.172 83 S CA -0.715 57.695 58.200 0.350 0.000 1.009 83 S CB 0.738 64.029 63.200 0.152 0.000 1.094 83 S HN 0.605 nan 8.310 nan 0.000 0.471 84 V N 3.224 123.321 119.914 0.305 0.000 2.607 84 V HA 0.956 5.077 4.120 0.001 0.000 0.289 84 V C 0.227 176.431 176.094 0.183 0.000 1.053 84 V CA -0.452 61.945 62.300 0.162 0.000 0.996 84 V CB 1.011 32.831 31.823 -0.004 0.000 0.995 84 V HN 0.921 nan 8.190 nan 0.000 0.476 85 S N 3.221 119.051 115.700 0.217 0.000 2.651 85 S HA 0.870 5.340 4.470 0.001 0.000 0.279 85 S C -0.772 173.956 174.600 0.213 0.000 1.148 85 S CA -1.057 57.284 58.200 0.235 0.000 0.837 85 S CB 2.548 65.928 63.200 0.300 0.000 1.138 85 S HN 1.157 nan 8.310 nan 0.000 0.478 86 R N 0.509 121.120 120.500 0.185 0.000 2.643 86 R HA 0.330 4.671 4.340 0.001 0.000 0.269 86 R C -2.137 174.243 176.300 0.134 0.000 1.037 86 R CA -0.476 55.655 56.100 0.052 0.000 0.894 86 R CB 1.584 31.866 30.300 -0.029 0.000 1.238 86 R HN 0.934 nan 8.270 nan 0.000 0.459 87 D N 2.926 123.381 120.400 0.091 0.000 2.249 87 D HA 0.158 4.799 4.640 0.001 0.000 0.246 87 D C 0.859 177.194 176.300 0.059 0.000 1.114 87 D CA -0.030 54.059 54.000 0.150 0.000 0.854 87 D CB 1.830 42.744 40.800 0.190 0.000 1.132 87 D HN 0.630 nan 8.370 nan 0.000 0.461 88 A N 3.597 126.453 122.820 0.059 0.000 1.985 88 A HA -0.234 4.086 4.320 0.001 0.000 0.223 88 A C 2.197 179.795 177.584 0.023 0.000 1.189 88 A CA 2.658 54.714 52.037 0.032 0.000 0.658 88 A CB -0.969 18.052 19.000 0.035 0.000 0.820 88 A HN 0.839 nan 8.150 nan 0.000 0.464 89 A N -1.406 121.434 122.820 0.034 0.000 1.948 89 A HA 0.255 4.575 4.320 0.001 0.000 0.220 89 A C 1.705 179.306 177.584 0.027 0.000 1.177 89 A CA 1.934 53.991 52.037 0.033 0.000 0.636 89 A CB -1.002 18.023 19.000 0.042 0.000 0.815 89 A HN 2.395 nan 8.150 nan 0.000 0.449 90 A N -2.333 120.488 122.820 0.003 0.000 2.971 90 A HA -0.005 4.315 4.320 0.001 0.000 0.283 90 A C 0.740 178.352 177.584 0.046 0.000 1.410 90 A CA 1.453 53.475 52.037 -0.025 0.000 0.735 90 A CB -2.378 16.612 19.000 -0.018 0.000 1.056 90 A HN 1.748 nan 8.150 nan 0.000 0.465 91 T N -3.544 111.016 114.554 0.011 0.000 3.407 91 T HA 0.630 4.981 4.350 0.001 0.000 0.308 91 T C -0.090 174.588 174.700 -0.037 0.000 0.919 91 T CA 0.739 62.855 62.100 0.027 0.000 0.960 91 T CB -0.103 68.784 68.868 0.032 0.000 1.193 91 T HN 1.445 nan 8.240 nan 0.000 0.568 92 M N 1.546 121.069 119.600 -0.130 0.000 2.471 92 M HA 0.631 5.112 4.480 0.001 0.000 0.284 92 M C -2.328 173.650 176.300 -0.536 0.000 1.203 92 M CA -0.627 54.488 55.300 -0.308 0.000 0.915 92 M CB 2.435 34.858 32.600 -0.295 0.000 1.734 92 M HN 0.004 nan 8.290 nan 0.000 0.485 93 V N 3.055 122.607 119.914 -0.604 0.000 2.709 93 V HA 0.664 4.784 4.120 0.001 0.000 0.308 93 V C -1.469 174.425 176.094 -0.334 0.000 1.062 93 V CA -0.644 61.400 62.300 -0.427 0.000 0.901 93 V CB 2.077 33.803 31.823 -0.161 0.000 1.003 93 V HN 0.689 nan 8.190 nan 0.000 0.425 94 F N 4.117 124.255 119.950 0.314 0.000 2.529 94 F HA 0.744 5.271 4.527 0.001 0.000 0.320 94 F C -0.486 175.371 175.800 0.095 0.000 1.118 94 F CA -0.937 57.193 58.000 0.217 0.000 0.915 94 F CB 1.871 40.929 39.000 0.096 0.000 1.161 94 F HN 0.318 nan 8.300 nan 0.000 0.445 95 L N 3.987 125.174 121.223 -0.060 0.000 2.319 95 L HA 0.552 4.893 4.340 0.001 0.000 0.281 95 L C -0.832 175.939 176.870 -0.164 0.000 1.005 95 L CA -0.233 54.401 54.840 -0.344 0.000 0.828 95 L CB 1.261 42.592 42.059 -1.214 0.000 1.227 95 L HN 0.679 nan 8.230 nan 0.000 0.415 96 Q N 3.562 123.364 119.800 0.003 0.000 2.359 96 Q HA 0.970 5.310 4.340 0.001 0.000 0.275 96 Q C -1.248 174.756 176.000 0.008 0.000 1.082 96 Q CA -1.079 54.715 55.803 -0.016 0.000 0.849 96 Q CB 2.452 31.180 28.738 -0.017 0.000 1.377 96 Q HN 0.830 nan 8.270 nan 0.000 0.452 97 A N 1.539 124.285 122.820 -0.124 0.000 2.573 97 A HA 0.522 4.842 4.320 0.001 0.000 0.299 97 A C -1.943 175.492 177.584 -0.248 0.000 1.060 97 A CA -0.823 51.028 52.037 -0.310 0.000 0.736 97 A CB 1.311 19.904 19.000 -0.679 0.000 1.280 97 A HN 0.669 nan 8.150 nan 0.000 0.401 98 D N 0.634 120.888 120.400 -0.242 0.000 2.374 98 D HA 0.638 5.279 4.640 0.001 0.000 0.239 98 D C -0.330 175.861 176.300 -0.183 0.000 0.991 98 D CA -0.042 53.854 54.000 -0.173 0.000 0.960 98 D CB 0.740 41.461 40.800 -0.131 0.000 1.284 98 D HN 0.537 nan 8.370 nan 0.000 0.512 99 N N -0.834 117.785 118.700 -0.134 0.000 2.758 99 N HA -0.142 4.598 4.740 0.001 0.000 0.248 99 N C -0.414 175.018 175.510 -0.129 0.000 1.076 99 N CA 0.546 53.527 53.050 -0.116 0.000 0.696 99 N CB -1.782 36.638 38.487 -0.112 0.000 0.979 99 N HN 0.350 nan 8.380 nan 0.000 0.550 100 V N -1.465 118.372 119.914 -0.128 0.000 2.539 100 V HA 0.004 4.124 4.120 0.001 0.000 0.300 100 V C 1.203 177.260 176.094 -0.061 0.000 1.019 100 V CA -0.041 62.192 62.300 -0.111 0.000 1.160 100 V CB 0.321 32.093 31.823 -0.085 0.000 0.901 100 V HN 0.238 nan 8.190 nan 0.000 0.481 101 R N 3.622 124.096 120.500 -0.043 0.000 2.531 101 R HA 0.553 4.893 4.340 0.001 0.000 0.260 101 R C 0.946 177.258 176.300 0.020 0.000 1.144 101 R CA -0.796 55.298 56.100 -0.011 0.000 1.171 101 R CB 0.650 30.949 30.300 -0.002 0.000 1.199 101 R HN 0.643 nan 8.270 nan 0.000 0.594 102 L N 0.763 122.001 121.223 0.026 0.000 2.446 102 L HA -0.041 4.299 4.340 0.001 0.000 0.219 102 L C 1.101 178.007 176.870 0.060 0.000 1.116 102 L CA 0.538 55.402 54.840 0.040 0.000 0.844 102 L CB -0.081 41.995 42.059 0.028 0.000 0.970 102 L HN 0.574 nan 8.230 nan 0.000 0.457 103 D N 0.423 120.859 120.400 0.060 0.000 2.263 103 D HA -0.184 4.456 4.640 0.001 0.000 0.208 103 D C 1.255 177.624 176.300 0.114 0.000 0.971 103 D CA 1.109 55.154 54.000 0.075 0.000 0.867 103 D CB 0.031 40.872 40.800 0.069 0.000 0.929 103 D HN 0.417 nan 8.370 nan 0.000 0.492 104 D N 0.460 120.948 120.400 0.148 0.000 2.213 104 D HA -0.049 4.591 4.640 0.001 0.000 0.205 104 D C 0.455 176.908 176.300 0.254 0.000 0.961 104 D CA 0.375 54.524 54.000 0.250 0.000 0.853 104 D CB -0.307 40.676 40.800 0.306 0.000 0.967 104 D HN 0.024 nan 8.370 nan 0.000 0.496 105 T N 1.937 116.594 114.554 0.171 0.000 2.596 105 T HA 0.263 4.613 4.350 0.001 0.000 0.252 105 T C 0.315 175.112 174.700 0.162 0.000 1.033 105 T CA 0.530 62.723 62.100 0.156 0.000 1.215 105 T CB 0.002 68.927 68.868 0.095 0.000 1.011 105 T HN 0.301 nan 8.240 nan 0.000 0.498 106 A N 3.407 126.360 122.820 0.221 0.000 2.361 106 A HA 0.615 4.935 4.320 0.001 0.000 0.297 106 A C -0.648 177.054 177.584 0.197 0.000 1.036 106 A CA -0.918 51.205 52.037 0.143 0.000 0.589 106 A CB 0.508 19.521 19.000 0.023 0.000 1.418 106 A HN 0.516 nan 8.150 nan 0.000 0.539 107 S N -0.020 115.739 115.700 0.099 0.000 2.480 107 S HA 0.666 5.137 4.470 0.001 0.000 0.286 107 S C -1.437 173.154 174.600 -0.015 0.000 1.180 107 S CA 0.031 58.276 58.200 0.075 0.000 1.075 107 S CB 0.188 63.406 63.200 0.029 0.000 0.996 107 S HN 0.395 nan 8.310 nan 0.000 0.487 108 Y N 2.096 122.352 120.300 -0.075 0.000 2.360 108 Y HA 0.524 5.075 4.550 0.001 0.000 0.337 108 Y C -0.541 175.397 175.900 0.064 0.000 1.039 108 Y CA -0.808 57.372 58.100 0.134 0.000 1.109 108 Y CB 0.868 39.423 38.460 0.159 0.000 1.201 108 Y HN 0.545 nan 8.280 nan 0.000 0.458 109 Y N 1.146 121.780 120.300 0.556 0.000 2.425 109 Y HA 0.550 5.100 4.550 0.001 0.000 0.344 109 Y C -0.219 175.826 175.900 0.242 0.000 0.969 109 Y CA -1.700 56.657 58.100 0.428 0.000 1.052 109 Y CB 1.293 40.021 38.460 0.446 0.000 1.215 109 Y HN 0.679 nan 8.280 nan 0.000 0.451 110 c N 0.703 119.262 118.600 -0.068 0.000 2.358 110 c HA 1.015 5.586 4.570 0.001 0.000 0.342 110 c C 0.245 174.131 174.090 -0.340 0.000 1.234 110 c CA -0.755 55.179 56.329 -0.658 0.000 1.969 110 c CB 0.136 41.916 42.510 -1.217 0.000 2.346 110 c HN 1.010 nan 8.230 nan 0.000 0.525 111 A N 1.730 124.300 122.820 -0.415 0.000 2.430 111 A HA 1.043 5.363 4.320 0.001 0.000 0.300 111 A C -0.520 176.860 177.584 -0.340 0.000 1.124 111 A CA -0.156 51.546 52.037 -0.558 0.000 0.766 111 A CB 1.463 19.887 19.000 -0.959 0.000 1.328 111 A HN 2.430 nan 8.150 nan 0.000 0.424 112 A N 0.575 123.222 122.820 -0.288 0.000 2.488 112 A HA 0.674 4.995 4.320 0.001 0.000 0.295 112 A C -1.618 175.945 177.584 -0.034 0.000 1.045 112 A CA -0.219 51.789 52.037 -0.049 0.000 0.703 112 A CB 1.469 20.525 19.000 0.094 0.000 1.271 112 A HN 0.881 nan 8.150 nan 0.000 0.400 113 D N 0.934 121.350 120.400 0.026 0.000 2.757 113 D HA 0.496 5.137 4.640 0.001 0.000 0.249 113 D C 0.739 177.106 176.300 0.113 0.000 1.168 113 D CA -0.313 53.668 54.000 -0.032 0.000 0.870 113 D CB 1.823 42.528 40.800 -0.160 0.000 1.411 113 D HN 0.479 nan 8.370 nan 0.000 0.525 114 E N 1.436 121.672 120.200 0.060 0.000 2.038 114 E HA -0.107 4.244 4.350 0.001 0.000 0.195 114 E C -0.214 176.447 176.600 0.102 0.000 1.000 114 E CA 1.352 57.794 56.400 0.071 0.000 0.803 114 E CB 0.225 29.917 29.700 -0.013 0.000 0.750 114 E HN 0.554 nan 8.360 nan 0.000 0.448 115 D N -0.513 119.917 120.400 0.049 0.000 2.456 115 D HA 0.316 4.957 4.640 0.001 0.000 0.287 115 D C -1.160 175.163 176.300 0.039 0.000 1.186 115 D CA -0.442 53.582 54.000 0.040 0.000 0.916 115 D CB 0.924 41.723 40.800 -0.001 0.000 1.029 115 D HN -0.120 nan 8.370 nan 0.000 0.498 116 V N 0.824 120.764 119.914 0.042 0.000 2.809 116 V HA 0.276 4.396 4.120 0.001 0.000 0.290 116 V C 0.213 176.313 176.094 0.010 0.000 1.305 116 V CA -0.991 61.328 62.300 0.031 0.000 0.939 116 V CB 1.980 33.832 31.823 0.049 0.000 1.081 116 V HN 0.609 nan 8.190 nan 0.000 0.439 117 T N 3.442 117.994 114.554 -0.005 0.000 2.906 117 T HA 0.168 4.518 4.350 0.001 0.000 0.320 117 T C -0.855 173.819 174.700 -0.045 0.000 1.088 117 T CA -0.255 61.832 62.100 -0.022 0.000 1.120 117 T CB 1.179 70.025 68.868 -0.036 0.000 1.000 117 T HN 0.556 nan 8.240 nan 0.000 0.550 118 P HA -0.167 nan 4.420 nan 0.000 0.218 118 P C 1.470 178.729 177.300 -0.069 0.000 1.148 118 P CA 1.088 64.184 63.100 -0.006 0.000 0.822 118 P CB 0.100 31.825 31.700 0.041 0.000 0.784 119 R N 0.224 120.619 120.500 -0.175 0.000 2.066 119 R HA -0.055 4.285 4.340 0.001 0.000 0.232 119 R C 2.212 178.247 176.300 -0.443 0.000 1.131 119 R CA 1.278 57.068 56.100 -0.517 0.000 0.955 119 R CB -0.763 29.245 30.300 -0.487 0.000 0.851 119 R HN -0.048 nan 8.270 nan 0.000 0.432 120 V N 1.653 121.422 119.914 -0.241 0.000 2.343 120 V HA -0.299 3.821 4.120 0.001 0.000 0.247 120 V C 2.473 178.481 176.094 -0.144 0.000 1.051 120 V CA 2.123 64.326 62.300 -0.161 0.000 1.036 120 V CB -0.480 31.299 31.823 -0.074 0.000 0.654 120 V HN 0.484 nan 8.190 nan 0.000 0.451 121 M N 0.483 120.001 119.600 -0.137 0.000 2.202 121 M HA -0.129 4.351 4.480 0.001 0.000 0.262 121 M C 1.858 178.003 176.300 -0.259 0.000 1.063 121 M CA 2.308 57.550 55.300 -0.096 0.000 1.097 121 M CB -0.438 32.135 32.600 -0.045 0.000 1.382 121 M HN 0.364 nan 8.290 nan 0.000 0.413 122 G N -1.071 107.331 108.800 -0.663 0.000 2.426 122 G HA2 -0.044 3.916 3.960 0.001 0.000 0.214 122 G HA3 -0.044 3.916 3.960 0.001 0.000 0.214 122 G C 1.246 175.817 174.900 -0.549 0.000 1.156 122 G CA 0.611 44.849 45.100 -1.436 0.000 0.802 122 G HN 0.373 nan 8.290 nan 0.000 0.534 123 V N 1.745 121.476 119.914 -0.306 0.000 2.407 123 V HA -0.067 4.054 4.120 0.001 0.000 0.245 123 V C 2.759 178.832 176.094 -0.035 0.000 1.041 123 V CA 0.743 62.974 62.300 -0.115 0.000 1.040 123 V CB -0.309 31.429 31.823 -0.141 0.000 0.671 123 V HN 0.210 nan 8.190 nan 0.000 0.455 124 I N 0.273 120.825 120.570 -0.031 0.000 2.052 124 I HA -0.089 4.082 4.170 0.001 0.000 0.235 124 I C -0.380 175.775 176.117 0.063 0.000 1.046 124 I CA 1.485 62.798 61.300 0.021 0.000 1.308 124 I CB -2.892 35.136 38.000 0.045 0.000 1.031 124 I HN 0.407 nan 8.210 nan 0.000 0.395 125 P HA 0.472 nan 4.420 nan 0.000 0.285 125 P C -1.062 176.375 177.300 0.228 0.000 1.285 125 P CA -0.128 63.077 63.100 0.176 0.000 0.854 125 P CB 1.297 33.228 31.700 0.386 0.000 1.180 126 H N -0.976 118.151 119.070 0.094 0.000 3.079 126 H HA 0.731 5.287 4.556 0.001 0.000 0.356 126 H C -2.072 173.257 175.328 0.003 0.000 1.221 126 H CA -0.608 55.470 56.048 0.051 0.000 1.185 126 H CB 1.293 31.057 29.762 0.003 0.000 1.882 126 H HN 0.606 nan 8.280 nan 0.000 0.543 127 A N 3.406 125.725 122.820 -0.835 0.000 2.547 127 A HA 0.297 4.618 4.320 0.001 0.000 0.298 127 A C -0.445 176.738 177.584 -0.668 0.000 1.062 127 A CA -0.400 51.138 52.037 -0.832 0.000 0.748 127 A CB 0.889 19.385 19.000 -0.840 0.000 1.288 127 A HN 0.742 nan 8.150 nan 0.000 0.396 128 D N 0.890 120.898 120.400 -0.653 0.000 2.194 128 D HA 0.010 4.651 4.640 0.001 0.000 0.204 128 D C -0.060 175.817 176.300 -0.705 0.000 0.964 128 D CA 1.495 55.144 54.000 -0.586 0.000 0.846 128 D CB 0.100 40.458 40.800 -0.737 0.000 0.962 128 D HN 0.649 nan 8.370 nan 0.000 0.490 129 H N -0.977 117.904 119.070 -0.314 0.000 2.529 129 H HA 0.268 4.825 4.556 0.001 0.000 0.348 129 H C -0.690 174.345 175.328 -0.489 0.000 1.079 129 H CA -0.598 55.302 56.048 -0.247 0.000 1.198 129 H CB 0.669 30.320 29.762 -0.186 0.000 1.521 129 H HN -0.076 nan 8.280 nan 0.000 0.514 130 W N 0.801 122.117 121.300 0.028 0.000 2.706 130 W HA 0.536 5.196 4.660 0.001 0.000 0.346 130 W C 0.699 177.247 176.519 0.048 0.000 1.071 130 W CA -0.750 56.596 57.345 0.001 0.000 1.206 130 W CB 1.447 30.873 29.460 -0.057 0.000 1.413 130 W HN 0.695 nan 8.180 nan 0.000 0.542 131 G N 0.448 109.424 108.800 0.294 0.000 2.528 131 G HA2 0.233 4.193 3.960 0.001 0.000 0.289 131 G HA3 0.233 4.193 3.960 0.001 0.000 0.289 131 G C 0.327 175.414 174.900 0.311 0.000 1.192 131 G CA -0.302 44.926 45.100 0.213 0.000 0.921 131 G HN 0.465 nan 8.290 nan 0.000 0.512 132 Q N -0.266 119.654 119.800 0.201 0.000 2.170 132 Q HA 0.198 4.539 4.340 0.001 0.000 0.203 132 Q C 1.151 177.260 176.000 0.181 0.000 0.976 132 Q CA 1.592 57.505 55.803 0.183 0.000 0.858 132 Q CB -0.525 28.279 28.738 0.110 0.000 0.907 132 Q HN 1.699 nan 8.270 nan 0.000 0.433 133 G N -1.074 107.760 108.800 0.058 0.000 3.067 133 G HA2 -0.040 3.920 3.960 0.001 0.000 0.686 133 G HA3 -0.040 3.920 3.960 0.001 0.000 0.686 133 G C -0.843 173.956 174.900 -0.169 0.000 1.119 133 G CA -0.225 44.649 45.100 -0.377 0.000 0.790 133 G HN 0.300 nan 8.290 nan 0.000 0.605 134 T N 1.714 116.188 114.554 -0.133 0.000 2.841 134 T HA 0.581 4.931 4.350 0.001 0.000 0.285 134 T C -0.101 174.618 174.700 0.033 0.000 0.991 134 T CA -0.544 61.558 62.100 0.004 0.000 0.966 134 T CB 1.127 70.045 68.868 0.083 0.000 0.962 134 T HN 1.457 nan 8.240 nan 0.000 0.438 135 L N 6.589 127.832 121.223 0.033 0.000 2.331 135 L HA 0.686 5.026 4.340 0.001 0.000 0.278 135 L C -0.929 175.988 176.870 0.078 0.000 1.106 135 L CA 0.160 55.043 54.840 0.071 0.000 0.824 135 L CB 0.882 42.971 42.059 0.050 0.000 1.142 135 L HN 0.479 nan 8.230 nan 0.000 0.443 136 V N 4.273 124.269 119.914 0.138 0.000 2.531 136 V HA 0.615 4.735 4.120 0.001 0.000 0.301 136 V C -0.217 175.942 176.094 0.109 0.000 1.034 136 V CA -0.468 61.883 62.300 0.085 0.000 0.865 136 V CB 1.773 33.609 31.823 0.021 0.000 0.995 136 V HN 0.852 nan 8.190 nan 0.000 0.424 137 T N 4.357 118.946 114.554 0.058 0.000 2.991 137 T HA 0.638 4.988 4.350 0.001 0.000 0.303 137 T C -0.960 173.759 174.700 0.032 0.000 1.015 137 T CA -0.244 61.890 62.100 0.056 0.000 1.007 137 T CB 1.387 70.284 68.868 0.048 0.000 1.034 137 T HN 0.337 nan 8.240 nan 0.000 0.446 138 V N 4.578 124.513 119.914 0.035 0.000 2.837 138 V HA 0.821 4.941 4.120 0.001 0.000 0.310 138 V C 0.776 176.879 176.094 0.015 0.000 1.059 138 V CA -0.332 61.979 62.300 0.018 0.000 1.004 138 V CB 1.771 33.604 31.823 0.017 0.000 1.045 138 V HN 1.122 nan 8.190 nan 0.000 0.465 139 S N 1.111 116.815 115.700 0.006 0.000 3.081 139 S HA 0.726 5.197 4.470 0.001 0.000 0.316 139 S C -0.189 174.412 174.600 0.002 0.000 1.089 139 S CA -0.219 57.984 58.200 0.006 0.000 0.897 139 S CB 1.631 64.833 63.200 0.004 0.000 1.358 139 S HN 0.803 nan 8.310 nan 0.000 0.678 140 S N 0.000 115.701 115.700 0.001 0.000 2.498 140 S HA 0.000 4.470 4.470 0.001 0.000 0.327 140 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 140 S CB 0.000 63.200 63.200 0.001 0.000 0.593 140 S HN 0.000 nan 8.310 nan 0.000 0.517