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 1y5u_1_T DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SETYNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.101 176.117 -0.026 0.000 1.063 16 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.065 0.000 1.214 17 V N 4.307 124.220 119.914 -0.000 0.000 2.394 17 V HA 0.681 4.801 4.120 0.001 0.000 0.282 17 V C 1.130 177.229 176.094 0.010 0.000 1.031 17 V CA 0.588 62.887 62.300 -0.002 0.000 0.881 17 V CB 1.288 33.115 31.823 0.007 0.000 0.982 17 V HN 1.138 nan 8.190 nan 0.000 0.451 18 G N 3.628 112.428 108.800 0.001 0.000 2.143 18 G HA2 -0.150 3.810 3.960 0.001 0.000 0.248 18 G HA3 -0.150 3.810 3.960 0.001 0.000 0.248 18 G C 0.470 175.387 174.900 0.027 0.000 0.991 18 G CA 0.248 45.350 45.100 0.003 0.000 0.689 18 G HN 1.275 nan 8.290 nan 0.000 0.522 19 G N -0.703 108.114 108.800 0.030 0.000 2.782 19 G HA2 0.879 4.839 3.960 0.001 0.000 0.201 19 G HA3 0.879 4.839 3.960 0.001 0.000 0.201 19 G C -0.320 174.658 174.900 0.130 0.000 1.374 19 G CA -0.321 44.814 45.100 0.059 0.000 1.039 19 G HN 1.321 nan 8.290 nan 0.000 0.576 20 Y N -3.233 117.048 120.300 -0.031 0.000 2.615 20 Y HA 0.668 5.219 4.550 0.001 0.000 0.341 20 Y C -0.161 175.713 175.900 -0.043 0.000 1.089 20 Y CA -1.439 56.642 58.100 -0.032 0.000 1.049 20 Y CB 0.483 38.927 38.460 -0.026 0.000 1.296 20 Y HN 0.407 nan 8.280 nan 0.000 0.470 21 T N 1.633 116.223 114.554 0.061 0.000 2.784 21 T HA 0.049 4.399 4.350 0.001 0.000 0.291 21 T C 0.862 175.562 174.700 0.001 0.000 0.942 21 T CA -0.079 62.010 62.100 -0.018 0.000 1.161 21 T CB 0.048 68.941 68.868 0.041 0.000 0.885 21 T HN 0.899 nan 8.240 nan 0.000 0.534 22 c N 2.756 121.252 118.600 -0.173 0.000 2.429 22 c HA 0.306 4.877 4.570 0.001 0.000 0.277 22 c C 1.710 175.816 174.090 0.026 0.000 1.262 22 c CA 0.473 56.732 56.329 -0.117 0.000 1.733 22 c CB -1.647 40.734 42.510 -0.216 0.000 2.010 22 c HN 1.250 nan 8.230 nan 0.000 0.483 23 G N -0.600 108.200 108.800 0.001 0.000 3.069 23 G HA2 0.411 4.371 3.960 0.001 0.000 0.686 23 G HA3 0.411 4.371 3.960 0.001 0.000 0.686 23 G C -0.455 174.444 174.900 -0.001 0.000 1.161 23 G CA -0.488 44.623 45.100 0.019 0.000 0.804 23 G HN 1.035 nan 8.290 nan 0.000 0.608 24 A N 1.701 124.530 122.820 0.015 0.000 2.566 24 A HA 0.503 4.824 4.320 0.001 0.000 0.245 24 A C 1.409 178.998 177.584 0.009 0.000 1.056 24 A CA 1.332 53.382 52.037 0.022 0.000 0.757 24 A CB -0.525 18.495 19.000 0.033 0.000 0.979 24 A HN 2.209 nan 8.150 nan 0.000 0.508 25 N N 0.157 118.859 118.700 0.004 0.000 2.741 25 N HA -0.239 4.501 4.740 0.001 0.000 0.251 25 N C 0.807 176.296 175.510 -0.034 0.000 1.112 25 N CA 1.303 54.348 53.050 -0.009 0.000 0.750 25 N CB -1.649 36.844 38.487 0.010 0.000 1.119 25 N HN 0.968 nan 8.380 nan 0.000 0.561 26 T N -4.050 110.475 114.554 -0.048 0.000 3.085 26 T HA 0.154 4.504 4.350 0.001 0.000 0.263 26 T C 0.635 175.276 174.700 -0.097 0.000 1.127 26 T CA 0.585 62.660 62.100 -0.042 0.000 1.103 26 T CB 0.398 69.257 68.868 -0.014 0.000 0.921 26 T HN 0.070 nan 8.240 nan 0.000 0.510 27 V N 3.547 123.342 119.914 -0.198 0.000 2.320 27 V HA 0.292 4.412 4.120 0.001 0.000 0.257 27 V C -1.710 174.067 176.094 -0.528 0.000 0.996 27 V CA -1.566 60.469 62.300 -0.442 0.000 0.928 27 V CB 1.207 32.729 31.823 -0.501 0.000 1.169 27 V HN 0.197 nan 8.190 nan 0.000 0.475 28 P HA -0.107 nan 4.420 nan 0.000 0.233 28 P C 1.023 178.284 177.300 -0.066 0.000 1.167 28 P CA 0.930 63.960 63.100 -0.118 0.000 0.770 28 P CB 0.063 31.766 31.700 0.005 0.000 0.837 29 Y N -1.048 119.276 120.300 0.040 0.000 2.511 29 Y HA 0.327 4.877 4.550 0.000 0.000 0.279 29 Y C 1.162 177.098 175.900 0.061 0.000 1.157 29 Y CA -0.999 57.130 58.100 0.049 0.000 1.300 29 Y CB -1.349 37.136 38.460 0.040 0.000 1.052 29 Y HN -0.145 nan 8.280 nan 0.000 0.529 30 Q N 2.799 122.472 119.800 -0.211 0.000 2.297 30 Q HA 0.408 4.748 4.340 0.001 0.000 0.267 30 Q C -0.480 175.603 176.000 0.139 0.000 1.006 30 Q CA -0.433 55.341 55.803 -0.048 0.000 0.896 30 Q CB 1.109 29.700 28.738 -0.245 0.000 1.186 30 Q HN 0.354 nan 8.270 nan 0.000 0.392 31 V N 1.201 121.240 119.914 0.208 0.000 2.919 31 V HA 0.843 4.964 4.120 0.001 0.000 0.316 31 V C -0.581 175.694 176.094 0.302 0.000 1.077 31 V CA -0.606 61.827 62.300 0.221 0.000 0.977 31 V CB 1.930 33.826 31.823 0.121 0.000 1.039 31 V HN 0.771 nan 8.190 nan 0.000 0.441 32 S N 3.480 119.270 115.700 0.150 0.000 2.451 32 S HA 0.703 5.174 4.470 0.001 0.000 0.301 32 S C -0.655 173.831 174.600 -0.191 0.000 1.116 32 S CA -0.758 57.446 58.200 0.006 0.000 1.093 32 S CB 0.668 63.657 63.200 -0.351 0.000 1.017 32 S HN 0.806 nan 8.310 nan 0.000 0.482 33 L N 5.097 126.074 121.223 -0.409 0.000 2.275 33 L HA 0.540 4.880 4.340 0.001 0.000 0.288 33 L C 0.686 177.061 176.870 -0.824 0.000 1.046 33 L CA -0.676 53.775 54.840 -0.649 0.000 0.805 33 L CB 0.879 42.367 42.059 -0.951 0.000 1.193 33 L HN 0.698 nan 8.230 nan 0.000 0.426 38 G N 0.564 109.119 108.800 -0.407 0.000 2.238 38 G HA2 -0.082 3.878 3.960 0.001 0.000 0.217 38 G HA3 -0.082 3.878 3.960 0.001 0.000 0.217 38 G C -0.226 174.643 174.900 -0.052 0.000 0.996 38 G CA 0.574 45.553 45.100 -0.203 0.000 0.632 38 G HN 1.874 nan 8.290 nan 0.000 0.503 39 Y N -2.088 118.193 120.300 -0.030 0.000 2.620 39 Y HA 0.687 5.238 4.550 0.001 0.000 0.331 39 Y C -0.344 175.570 175.900 0.023 0.000 1.173 39 Y CA -1.334 56.754 58.100 -0.021 0.000 1.076 39 Y CB 0.099 38.549 38.460 -0.015 0.000 1.336 39 Y HN 0.461 nan 8.280 nan 0.000 0.459 40 H N 2.654 121.728 119.070 0.008 0.000 2.964 40 H HA 0.254 4.810 4.556 0.001 0.000 0.328 40 H C -0.080 175.354 175.328 0.177 0.000 1.030 40 H CA 0.739 56.740 56.048 -0.078 0.000 1.445 40 H CB 0.502 30.162 29.762 -0.170 0.000 1.449 40 H HN 0.686 nan 8.280 nan 0.000 0.581 41 F N 0.945 120.597 119.950 -0.497 0.000 2.880 41 F HA 0.441 4.968 4.527 0.000 0.000 0.346 41 F C -0.563 175.004 175.800 -0.388 0.000 1.054 41 F CA -0.725 57.111 58.000 -0.273 0.000 1.151 41 F CB 0.023 39.002 39.000 -0.036 0.000 1.066 41 F HN 0.477 nan 8.300 nan 0.000 0.566 42 c N 0.734 118.720 118.600 -1.024 0.000 3.303 42 c HA 0.707 5.277 4.570 0.001 0.000 0.340 42 c C 0.620 174.508 174.090 -0.337 0.000 1.274 42 c CA -0.702 55.333 56.329 -0.491 0.000 1.234 42 c CB 1.087 43.387 42.510 -0.349 0.000 1.532 42 c HN 0.709 nan 8.230 nan 0.000 0.483 43 G N 0.274 109.076 108.800 0.003 0.000 2.547 43 G HA2 0.756 4.716 3.960 0.001 0.000 0.291 43 G HA3 0.756 4.716 3.960 0.001 0.000 0.291 43 G C -0.121 174.806 174.900 0.045 0.000 1.211 43 G CA 0.356 45.543 45.100 0.145 0.000 0.950 43 G HN 1.448 nan 8.290 nan 0.000 0.504 44 G N -1.748 107.112 108.800 0.100 0.000 2.559 44 G HA2 0.522 4.483 3.960 0.001 0.000 0.291 44 G HA3 0.522 4.483 3.960 0.001 0.000 0.291 44 G C -1.346 173.641 174.900 0.144 0.000 1.424 44 G CA -0.355 44.798 45.100 0.088 0.000 0.786 44 G HN 0.841 nan 8.290 nan 0.000 0.485 45 S N -0.416 115.373 115.700 0.149 0.000 2.561 45 S HA 0.480 4.951 4.470 0.001 0.000 0.303 45 S C -0.694 174.007 174.600 0.168 0.000 1.110 45 S CA -0.485 57.834 58.200 0.198 0.000 1.034 45 S CB 1.631 64.935 63.200 0.173 0.000 1.010 45 S HN 0.715 nan 8.310 nan 0.000 0.482 46 L N 4.963 126.300 121.223 0.190 0.000 2.418 46 L HA 0.401 4.742 4.340 0.001 0.000 0.274 46 L C 0.571 177.525 176.870 0.139 0.000 1.135 46 L CA 0.381 55.316 54.840 0.158 0.000 0.870 46 L CB 0.104 42.255 42.059 0.152 0.000 1.154 46 L HN 0.813 nan 8.230 nan 0.000 0.462 47 I N 0.844 121.493 120.570 0.133 0.000 4.181 47 I HA 0.449 4.619 4.170 0.001 0.000 0.331 47 I C -0.092 176.083 176.117 0.097 0.000 1.312 47 I CA -0.196 61.161 61.300 0.094 0.000 1.146 47 I CB 0.049 38.092 38.000 0.073 0.000 1.074 47 I HN 0.675 nan 8.210 nan 0.000 0.402 48 N N -0.268 118.515 118.700 0.139 0.000 3.308 48 N HA 0.136 4.877 4.740 0.001 0.000 0.276 48 N C 0.466 176.052 175.510 0.126 0.000 1.533 48 N CA -0.109 53.016 53.050 0.125 0.000 0.878 48 N CB 0.486 39.051 38.487 0.130 0.000 1.566 48 N HN -0.095 nan 8.380 nan 0.000 0.546 49 S N -1.519 114.239 115.700 0.097 0.000 2.500 49 S HA -0.153 4.318 4.470 0.001 0.000 0.239 49 S C 0.655 175.279 174.600 0.040 0.000 0.989 49 S CA 1.132 59.370 58.200 0.064 0.000 0.951 49 S CB -0.542 62.685 63.200 0.044 0.000 0.759 49 S HN 0.625 nan 8.310 nan 0.000 0.523 50 Q N -1.337 118.501 119.800 0.063 0.000 2.214 50 Q HA 0.307 4.647 4.340 0.001 0.000 0.229 50 Q C -1.078 174.756 176.000 -0.278 0.000 0.835 50 Q CA -0.198 55.540 55.803 -0.108 0.000 0.953 50 Q CB 0.588 29.246 28.738 -0.133 0.000 1.131 50 Q HN 0.630 nan 8.270 nan 0.000 0.501 51 W N 0.215 121.518 121.300 0.004 0.000 3.022 51 W HA 0.552 5.212 4.660 -0.000 0.000 0.335 51 W C -0.969 175.559 176.519 0.014 0.000 1.133 51 W CA -0.664 56.681 57.345 -0.000 0.000 1.219 51 W CB 1.495 30.943 29.460 -0.020 0.000 1.409 51 W HN -0.357 nan 8.180 nan 0.000 0.507 52 V N 3.230 123.308 119.914 0.275 0.000 2.628 52 V HA 0.530 4.651 4.120 0.001 0.000 0.306 52 V C -0.585 175.627 176.094 0.196 0.000 1.045 52 V CA -1.115 61.297 62.300 0.186 0.000 0.905 52 V CB 1.814 33.702 31.823 0.108 0.000 0.997 52 V HN 0.282 nan 8.190 nan 0.000 0.436 53 V N 3.659 123.663 119.914 0.150 0.000 2.394 53 V HA 0.687 4.807 4.120 0.001 0.000 0.282 53 V C 0.210 176.362 176.094 0.096 0.000 1.031 53 V CA 0.276 62.652 62.300 0.128 0.000 0.881 53 V CB 1.567 33.458 31.823 0.112 0.000 0.982 53 V HN 0.977 nan 8.190 nan 0.000 0.451 54 S N 3.190 118.933 115.700 0.073 0.000 2.903 54 S HA 0.885 5.356 4.470 0.001 0.000 0.314 54 S C -0.551 174.033 174.600 -0.026 0.000 1.177 54 S CA 0.058 58.271 58.200 0.022 0.000 0.859 54 S CB 1.763 64.963 63.200 0.000 0.000 1.265 54 S HN 1.057 nan 8.310 nan 0.000 0.584 55 A N 0.552 123.312 122.820 -0.100 0.000 2.310 55 A HA 0.747 5.067 4.320 0.001 0.000 0.299 55 A C 1.134 178.551 177.584 -0.278 0.000 1.147 55 A CA 0.135 52.060 52.037 -0.187 0.000 0.818 55 A CB 0.447 19.304 19.000 -0.239 0.000 1.096 55 A HN 1.310 nan 8.150 nan 0.000 0.495 56 A N 1.031 123.608 122.820 -0.404 0.000 1.972 56 A HA -0.154 4.167 4.320 0.001 0.000 0.219 56 A C 1.743 178.977 177.584 -0.582 0.000 1.169 56 A CA 1.753 53.417 52.037 -0.621 0.000 0.635 56 A CB -0.967 17.285 19.000 -1.247 0.000 0.810 56 A HN 1.090 nan 8.150 nan 0.000 0.446 57 H N -1.989 116.742 119.070 -0.565 0.000 2.561 57 H HA -0.018 4.538 4.556 0.001 0.000 0.278 57 H C 1.278 176.570 175.328 -0.059 0.000 1.014 57 H CA 1.247 57.116 56.048 -0.299 0.000 1.211 57 H CB -0.618 28.800 29.762 -0.573 0.000 1.365 57 H HN 0.404 nan 8.280 nan 0.000 0.594 58 c N 1.041 119.456 118.600 -0.308 0.000 2.626 58 c HA 0.062 4.633 4.570 0.001 0.000 0.266 58 c C 0.894 175.032 174.090 0.079 0.000 1.317 58 c CA -0.682 55.609 56.329 -0.064 0.000 1.716 58 c CB -2.109 40.348 42.510 -0.088 0.000 1.819 58 c HN 0.582 nan 8.230 nan 0.000 0.578 59 Y N 4.165 124.428 120.300 -0.061 0.000 2.712 59 Y HA 0.326 4.876 4.550 0.000 0.000 0.333 59 Y C 0.406 176.278 175.900 -0.046 0.000 1.225 59 Y CA 0.424 58.505 58.100 -0.031 0.000 1.499 59 Y CB 0.074 38.505 38.460 -0.048 0.000 1.288 59 Y HN 0.509 nan 8.280 nan 0.000 0.575 60 K N 2.403 122.146 120.400 -1.095 0.000 2.642 60 K HA 0.529 4.849 4.320 0.001 0.000 0.290 60 K C -1.279 174.798 176.600 -0.872 0.000 1.006 60 K CA -0.670 54.924 56.287 -1.154 0.000 0.869 60 K CB 0.538 32.634 32.500 -0.674 0.000 1.499 60 K HN 0.602 nan 8.250 nan 0.000 0.403 61 S N -0.522 114.841 115.700 -0.561 0.000 2.632 61 S HA 0.566 5.036 4.470 0.001 0.000 0.267 61 S C 0.934 175.416 174.600 -0.196 0.000 1.276 61 S CA 0.174 58.225 58.200 -0.248 0.000 0.998 61 S CB 0.690 63.822 63.200 -0.113 0.000 0.953 61 S HN 1.744 nan 8.310 nan 0.000 0.547 62 G N 0.488 109.221 108.800 -0.113 0.000 2.225 62 G HA2 -0.201 3.759 3.960 0.001 0.000 0.264 62 G HA3 -0.201 3.759 3.960 0.001 0.000 0.264 62 G C -0.161 174.681 174.900 -0.097 0.000 1.060 62 G CA 0.100 45.139 45.100 -0.101 0.000 0.833 62 G HN 0.801 nan 8.290 nan 0.000 0.498 63 I N -0.037 120.497 120.570 -0.060 0.000 2.428 63 I HA 0.323 4.493 4.170 0.001 0.000 0.289 63 I C 0.671 176.762 176.117 -0.043 0.000 1.019 63 I CA -0.251 61.045 61.300 -0.007 0.000 1.351 63 I CB 1.547 39.576 38.000 0.049 0.000 1.412 63 I HN 0.266 nan 8.210 nan 0.000 0.513 64 Q N 5.401 125.159 119.800 -0.070 0.000 2.322 64 Q HA 0.464 4.805 4.340 0.001 0.000 0.265 64 Q C -1.509 174.419 176.000 -0.120 0.000 0.985 64 Q CA -0.705 55.039 55.803 -0.099 0.000 0.849 64 Q CB 2.083 30.734 28.738 -0.146 0.000 1.274 64 Q HN 0.493 nan 8.270 nan 0.000 0.449 65 V N 4.735 124.603 119.914 -0.076 0.000 2.465 65 V HA 0.441 4.562 4.120 0.001 0.000 0.279 65 V C -0.121 175.958 176.094 -0.024 0.000 1.045 65 V CA -0.386 61.877 62.300 -0.062 0.000 0.938 65 V CB 1.302 33.110 31.823 -0.025 0.000 0.986 65 V HN 0.730 nan 8.190 nan 0.000 0.467 66 R N 4.827 125.304 120.500 -0.039 0.000 2.360 66 R HA 0.650 4.990 4.340 0.001 0.000 0.318 66 R C -1.351 175.013 176.300 0.107 0.000 0.950 66 R CA -0.619 55.516 56.100 0.057 0.000 0.837 66 R CB 1.439 31.652 30.300 -0.145 0.000 1.165 66 R HN 0.492 nan 8.270 nan 0.000 0.458 70 E N 0.460 120.768 120.200 0.180 0.000 2.331 70 E HA 0.354 4.704 4.350 0.001 0.000 0.272 70 E C 0.119 176.908 176.600 0.315 0.000 1.036 70 E CA -0.170 56.354 56.400 0.208 0.000 0.864 70 E CB 2.509 32.279 29.700 0.117 0.000 1.035 70 E HN 0.220 nan 8.360 nan 0.000 0.408 71 D N 0.900 121.449 120.400 0.248 0.000 3.136 71 D HA -0.063 4.577 4.640 0.001 0.000 0.254 71 D C -0.012 176.492 176.300 0.339 0.000 1.563 71 D CA -0.064 54.111 54.000 0.290 0.000 1.225 71 D CB 0.221 41.108 40.800 0.146 0.000 1.079 71 D HN 0.236 nan 8.370 nan 0.000 0.314 72 N N 1.169 119.974 118.700 0.174 0.000 2.405 72 N HA 0.049 4.789 4.740 0.001 0.000 0.260 72 N C 1.072 176.586 175.510 0.007 0.000 1.152 72 N CA 0.000 53.119 53.050 0.115 0.000 0.948 72 N CB 0.527 39.058 38.487 0.074 0.000 1.111 72 N HN 0.418 nan 8.380 nan 0.000 0.485 73 I N 0.256 120.740 120.570 -0.143 0.000 3.564 73 I HA 0.113 4.283 4.170 0.001 0.000 0.294 73 I C 0.525 176.549 176.117 -0.154 0.000 1.289 73 I CA 0.296 61.416 61.300 -0.299 0.000 1.325 73 I CB -0.075 37.507 38.000 -0.698 0.000 1.039 73 I HN 0.190 nan 8.210 nan 0.000 0.474 74 N N 0.858 119.516 118.700 -0.070 0.000 2.205 74 N HA 0.249 4.989 4.740 0.001 0.000 0.201 74 N C -0.342 175.170 175.510 0.004 0.000 1.128 74 N CA 0.287 53.318 53.050 -0.031 0.000 0.867 74 N CB 1.657 40.136 38.487 -0.014 0.000 0.996 74 N HN 0.177 nan 8.380 nan 0.000 0.503 75 V N 1.144 121.068 119.914 0.017 0.000 2.638 75 V HA 0.318 4.439 4.120 0.001 0.000 0.306 75 V C 0.061 176.183 176.094 0.047 0.000 1.052 75 V CA -0.895 61.423 62.300 0.031 0.000 0.885 75 V CB 2.666 34.507 31.823 0.029 0.000 0.999 75 V HN -0.292 nan 8.190 nan 0.000 0.424 76 V N 4.361 124.304 119.914 0.047 0.000 2.415 76 V HA 0.183 4.303 4.120 0.001 0.000 0.267 76 V C 0.990 177.089 176.094 0.008 0.000 1.042 76 V CA 0.319 62.639 62.300 0.034 0.000 1.000 76 V CB 0.618 32.452 31.823 0.018 0.000 1.015 76 V HN 1.024 nan 8.190 nan 0.000 0.478 77 E N 3.472 123.676 120.200 0.006 0.000 2.489 77 E HA 0.279 4.629 4.350 0.001 0.000 0.204 77 E C 1.549 178.142 176.600 -0.011 0.000 1.006 77 E CA 0.576 56.980 56.400 0.006 0.000 0.936 77 E CB 0.798 30.512 29.700 0.023 0.000 1.002 77 E HN 1.018 nan 8.360 nan 0.000 0.488 78 G N 1.649 110.428 108.800 -0.035 0.000 2.184 78 G HA2 -0.180 3.781 3.960 0.001 0.000 0.206 78 G HA3 -0.180 3.781 3.960 0.001 0.000 0.206 78 G C 0.504 175.370 174.900 -0.055 0.000 0.995 78 G CA -0.104 44.966 45.100 -0.050 0.000 0.651 78 G HN 0.158 nan 8.290 nan 0.000 0.511 79 N N 0.506 119.178 118.700 -0.047 0.000 2.177 79 N HA 0.179 4.919 4.740 0.001 0.000 0.218 79 N C 0.088 175.563 175.510 -0.059 0.000 1.182 79 N CA 0.086 53.111 53.050 -0.041 0.000 0.882 79 N CB 0.771 39.253 38.487 -0.009 0.000 1.052 79 N HN 0.527 nan 8.380 nan 0.000 0.519 80 E N 1.131 121.260 120.200 -0.117 0.000 2.383 80 E HA 0.166 4.516 4.350 0.001 0.000 0.264 80 E C -0.170 176.281 176.600 -0.247 0.000 1.050 80 E CA 0.410 56.707 56.400 -0.171 0.000 0.896 80 E CB 0.822 30.298 29.700 -0.374 0.000 0.982 80 E HN 0.060 nan 8.360 nan 0.000 0.424 81 Q N 1.674 121.400 119.800 -0.123 0.000 2.310 81 Q HA 0.375 4.716 4.340 0.001 0.000 0.270 81 Q C -1.263 174.816 176.000 0.130 0.000 1.025 81 Q CA -0.641 55.109 55.803 -0.088 0.000 0.772 81 Q CB 1.223 29.950 28.738 -0.018 0.000 1.253 81 Q HN 0.359 nan 8.270 nan 0.000 0.450 82 F N 3.435 123.364 119.950 -0.035 0.000 2.411 82 F HA 0.562 5.089 4.527 0.000 0.000 0.352 82 F C 0.002 175.775 175.800 -0.044 0.000 1.123 82 F CA -1.276 56.697 58.000 -0.045 0.000 1.044 82 F CB 0.610 39.580 39.000 -0.049 0.000 1.135 82 F HN 0.329 nan 8.300 nan 0.000 0.461 83 I N 1.807 122.451 120.570 0.123 0.000 2.534 83 I HA 0.224 4.395 4.170 0.001 0.000 0.288 83 I C -0.145 175.970 176.117 -0.003 0.000 1.077 83 I CA -0.555 60.769 61.300 0.040 0.000 1.051 83 I CB 2.169 40.177 38.000 0.013 0.000 1.234 83 I HN 0.312 nan 8.210 nan 0.000 0.425 84 S N 3.620 119.310 115.700 -0.017 0.000 2.576 84 S HA 0.453 4.923 4.470 0.001 0.000 0.276 84 S C 0.375 174.941 174.600 -0.056 0.000 1.339 84 S CA -0.586 57.591 58.200 -0.038 0.000 1.039 84 S CB 1.104 64.283 63.200 -0.036 0.000 0.902 84 S HN 0.675 nan 8.310 nan 0.000 0.516 85 A N 2.109 124.895 122.820 -0.058 0.000 2.440 85 A HA 0.371 4.692 4.320 0.001 0.000 0.251 85 A C 1.213 178.754 177.584 -0.072 0.000 1.089 85 A CA -0.194 51.800 52.037 -0.072 0.000 0.779 85 A CB 0.120 19.094 19.000 -0.043 0.000 1.022 85 A HN 0.916 nan 8.150 nan 0.000 0.492 86 S N 1.084 116.720 115.700 -0.107 0.000 2.492 86 S HA 0.212 4.683 4.470 0.001 0.000 0.218 86 S C 0.382 174.945 174.600 -0.062 0.000 1.016 86 S CA 0.470 58.617 58.200 -0.088 0.000 0.916 86 S CB -0.286 62.844 63.200 -0.117 0.000 0.791 86 S HN 0.893 nan 8.310 nan 0.000 0.513 87 K N -0.363 119.995 120.400 -0.070 0.000 2.587 87 K HA 0.643 4.963 4.320 0.001 0.000 0.276 87 K C -1.669 174.958 176.600 0.045 0.000 0.956 87 K CA -0.672 55.615 56.287 0.000 0.000 0.857 87 K CB 1.394 33.898 32.500 0.007 0.000 1.431 87 K HN -0.079 nan 8.250 nan 0.000 0.420 88 S N 1.299 117.072 115.700 0.122 0.000 2.542 88 S HA 0.638 5.108 4.470 0.001 0.000 0.293 88 S C -0.866 173.834 174.600 0.166 0.000 1.089 88 S CA -0.824 57.483 58.200 0.179 0.000 0.961 88 S CB 0.788 64.148 63.200 0.266 0.000 1.062 88 S HN 0.511 nan 8.310 nan 0.000 0.483 89 I N 2.410 123.097 120.570 0.196 0.000 2.476 89 I HA 0.305 4.476 4.170 0.001 0.000 0.281 89 I C -0.731 175.522 176.117 0.226 0.000 1.040 89 I CA -0.637 60.776 61.300 0.189 0.000 1.094 89 I CB 1.643 39.770 38.000 0.212 0.000 1.219 89 I HN 0.254 nan 8.210 nan 0.000 0.450 90 V N 5.161 125.132 119.914 0.095 0.000 2.649 90 V HA 0.099 4.219 4.120 0.001 0.000 0.292 90 V C 0.719 176.871 176.094 0.097 0.000 1.055 90 V CA -0.365 61.956 62.300 0.035 0.000 1.023 90 V CB 0.997 32.743 31.823 -0.127 0.000 0.992 90 V HN 0.615 nan 8.190 nan 0.000 0.480 91 H N 7.819 126.820 119.070 -0.114 0.000 3.064 91 H HA 0.004 4.561 4.556 0.001 0.000 0.329 91 H C -1.379 173.840 175.328 -0.181 0.000 1.020 91 H CA -0.785 55.016 56.048 -0.413 0.000 1.402 91 H CB 1.538 30.915 29.762 -0.641 0.000 1.379 91 H HN 0.433 nan 8.280 nan 0.000 0.594 92 P HA -0.094 nan 4.420 nan 0.000 0.219 92 P C 0.650 177.883 177.300 -0.112 0.000 1.146 92 P CA 0.948 63.886 63.100 -0.271 0.000 0.808 92 P CB 0.403 31.925 31.700 -0.298 0.000 0.779 93 S N -2.040 113.658 115.700 -0.004 0.000 2.568 93 S HA 0.084 4.554 4.470 0.001 0.000 0.232 93 S C 0.255 174.967 174.600 0.187 0.000 0.975 93 S CA -0.614 57.666 58.200 0.134 0.000 0.949 93 S CB -0.778 62.532 63.200 0.183 0.000 0.829 93 S HN 0.103 nan 8.310 nan 0.000 0.479 94 Y N 4.125 124.471 120.300 0.077 0.000 2.717 94 Y HA 0.159 4.709 4.550 0.001 0.000 0.330 94 Y C 0.165 176.072 175.900 0.013 0.000 1.217 94 Y CA -0.362 57.749 58.100 0.017 0.000 1.506 94 Y CB 0.153 38.603 38.460 -0.017 0.000 1.268 94 Y HN 0.072 nan 8.280 nan 0.000 0.561 95 N N 3.773 122.143 118.700 -0.551 0.000 2.476 95 N HA 0.070 4.810 4.740 0.001 0.000 0.257 95 N C 0.177 175.193 175.510 -0.823 0.000 0.970 95 N CA 0.266 52.992 53.050 -0.541 0.000 0.938 95 N CB 1.347 39.697 38.487 -0.229 0.000 1.144 95 N HN 0.761 nan 8.380 nan 0.000 0.500 96 S N 2.002 117.236 115.700 -0.776 0.000 2.522 96 S HA -0.064 4.406 4.470 0.001 0.000 0.227 96 S C 1.285 175.865 174.600 -0.033 0.000 0.986 96 S CA 0.519 58.480 58.200 -0.398 0.000 0.929 96 S CB 0.116 63.249 63.200 -0.111 0.000 0.769 96 S HN 0.740 nan 8.310 nan 0.000 0.529 97 E N 1.634 121.744 120.200 -0.151 0.000 2.060 97 E HA -0.091 4.260 4.350 0.001 0.000 0.189 97 E C 1.758 178.205 176.600 -0.256 0.000 0.974 97 E CA 1.483 57.785 56.400 -0.163 0.000 0.808 97 E CB -0.044 29.569 29.700 -0.146 0.000 0.768 97 E HN 0.762 nan 8.360 nan 0.000 0.453 98 T N -2.814 111.610 114.554 -0.218 0.000 3.022 98 T HA 0.009 4.360 4.350 0.001 0.000 0.250 98 T C 0.109 174.675 174.700 -0.224 0.000 1.060 98 T CA -0.117 61.814 62.100 -0.283 0.000 1.013 98 T CB -0.005 68.758 68.868 -0.174 0.000 0.982 98 T HN 0.216 nan 8.240 nan 0.000 0.508 99 Y N 0.824 120.962 120.300 -0.270 0.000 4.324 99 Y HA -0.171 4.380 4.550 0.001 0.000 0.224 99 Y C 0.505 176.454 175.900 0.082 0.000 1.113 99 Y CA -0.436 57.639 58.100 -0.042 0.000 1.887 99 Y CB -2.894 35.510 38.460 -0.094 0.000 1.602 99 Y HN 0.413 nan 8.280 nan 0.000 0.654 100 N N 2.514 121.293 118.700 0.132 0.000 2.492 100 N HA 0.089 4.830 4.740 0.001 0.000 0.262 100 N C 0.421 176.027 175.510 0.160 0.000 1.202 100 N CA 0.953 54.081 53.050 0.130 0.000 0.926 100 N CB 0.138 38.661 38.487 0.060 0.000 1.078 100 N HN 0.288 nan 8.380 nan 0.000 0.454 101 N N 1.079 119.858 118.700 0.133 0.000 2.758 101 N HA -0.220 4.521 4.740 0.001 0.000 0.248 101 N C -1.289 174.189 175.510 -0.052 0.000 1.076 101 N CA 0.448 53.469 53.050 -0.049 0.000 0.696 101 N CB -1.108 37.344 38.487 -0.058 0.000 0.979 101 N HN 0.649 nan 8.380 nan 0.000 0.550 102 D N 1.341 121.753 120.400 0.019 0.000 2.551 102 D HA 0.424 5.064 4.640 0.001 0.000 0.223 102 D C 0.030 176.204 176.300 -0.211 0.000 1.144 102 D CA 0.093 54.069 54.000 -0.041 0.000 1.025 102 D CB -0.223 40.646 40.800 0.114 0.000 1.085 102 D HN 0.499 nan 8.370 nan 0.000 0.506 103 I N 2.230 122.605 120.570 -0.325 0.000 2.775 103 I HA 0.391 4.561 4.170 0.001 0.000 0.295 103 I C -1.776 174.273 176.117 -0.114 0.000 1.287 103 I CA -0.816 60.331 61.300 -0.256 0.000 1.029 103 I CB 1.703 39.431 38.000 -0.452 0.000 1.282 103 I HN 0.187 nan 8.210 nan 0.000 0.426 104 M N 7.455 127.079 119.600 0.039 0.000 2.520 104 M HA 0.579 5.060 4.480 0.001 0.000 0.283 104 M C -2.339 174.099 176.300 0.230 0.000 1.237 104 M CA -0.648 54.755 55.300 0.171 0.000 0.885 104 M CB 2.465 35.097 32.600 0.055 0.000 1.727 104 M HN 0.534 nan 8.290 nan 0.000 0.468 105 L N 3.548 124.937 121.223 0.276 0.000 2.334 105 L HA 0.678 5.019 4.340 0.001 0.000 0.276 105 L C -1.124 175.944 176.870 0.330 0.000 1.014 105 L CA -0.734 54.273 54.840 0.278 0.000 0.815 105 L CB 2.186 44.339 42.059 0.156 0.000 1.268 105 L HN 0.672 nan 8.230 nan 0.000 0.428 106 I N 2.526 123.286 120.570 0.317 0.000 2.466 106 I HA 0.354 4.525 4.170 0.001 0.000 0.289 106 I C -0.444 175.631 176.117 -0.070 0.000 1.026 106 I CA -0.635 60.748 61.300 0.138 0.000 1.078 106 I CB 2.137 40.184 38.000 0.077 0.000 1.249 106 I HN 0.490 nan 8.210 nan 0.000 0.429 107 K N 6.550 126.697 120.400 -0.422 0.000 2.156 107 K HA 0.581 4.902 4.320 0.001 0.000 0.271 107 K C -0.967 175.356 176.600 -0.461 0.000 0.995 107 K CA -0.592 55.143 56.287 -0.919 0.000 0.890 107 K CB 1.098 32.853 32.500 -1.242 0.000 1.073 107 K HN 0.543 nan 8.250 nan 0.000 0.454 108 L N 4.309 125.282 121.223 -0.417 0.000 2.331 108 L HA 0.156 4.496 4.340 0.001 0.000 0.278 108 L C 1.761 178.510 176.870 -0.203 0.000 1.106 108 L CA -0.182 54.521 54.840 -0.228 0.000 0.824 108 L CB 1.032 42.995 42.059 -0.160 0.000 1.142 108 L HN 0.866 nan 8.230 nan 0.000 0.443 109 K N 2.296 122.616 120.400 -0.133 0.000 2.152 109 K HA -0.086 4.235 4.320 0.001 0.000 0.206 109 K C 0.894 177.443 176.600 -0.086 0.000 1.048 109 K CA 1.696 57.922 56.287 -0.102 0.000 0.933 109 K CB -0.514 31.945 32.500 -0.067 0.000 0.721 109 K HN 0.810 nan 8.250 nan 0.000 0.447 110 S N -2.197 113.457 115.700 -0.077 0.000 2.569 110 S HA 0.719 5.189 4.470 0.001 0.000 0.280 110 S C -0.155 174.409 174.600 -0.059 0.000 1.111 110 S CA -0.540 57.624 58.200 -0.059 0.000 0.887 110 S CB 1.757 64.934 63.200 -0.037 0.000 1.095 110 S HN 0.889 nan 8.310 nan 0.000 0.476 111 A N 1.445 124.237 122.820 -0.047 0.000 2.540 111 A HA 0.602 4.923 4.320 0.001 0.000 0.239 111 A C 0.831 178.404 177.584 -0.018 0.000 1.061 111 A CA 0.071 52.088 52.037 -0.032 0.000 0.758 111 A CB -0.691 18.300 19.000 -0.014 0.000 0.991 111 A HN 1.680 nan 8.150 nan 0.000 0.502 112 A N 2.217 125.033 122.820 -0.007 0.000 2.386 112 A HA 0.483 4.803 4.320 0.001 0.000 0.248 112 A C 0.823 178.412 177.584 0.009 0.000 1.082 112 A CA 0.394 52.434 52.037 0.005 0.000 0.789 112 A CB 0.112 19.124 19.000 0.021 0.000 1.025 112 A HN 1.373 nan 8.150 nan 0.000 0.490 113 S N 1.836 117.539 115.700 0.006 0.000 2.400 113 S HA 0.427 4.897 4.470 0.001 0.000 0.295 113 S C -0.152 174.457 174.600 0.014 0.000 1.113 113 S CA -0.531 57.673 58.200 0.006 0.000 1.064 113 S CB -0.946 62.252 63.200 -0.003 0.000 0.990 113 S HN 0.475 nan 8.310 nan 0.000 0.502 114 L N 5.685 126.921 121.223 0.021 0.000 2.380 114 L HA 0.422 4.762 4.340 0.001 0.000 0.273 114 L C 0.417 177.301 176.870 0.024 0.000 1.138 114 L CA -0.434 54.424 54.840 0.029 0.000 0.832 114 L CB 0.235 42.316 42.059 0.036 0.000 1.124 114 L HN 0.805 nan 8.230 nan 0.000 0.454 115 N N -0.872 117.844 118.700 0.027 0.000 3.449 115 N HA 0.136 4.876 4.740 0.001 0.000 0.312 115 N C 0.171 175.697 175.510 0.027 0.000 1.582 115 N CA -0.240 52.822 53.050 0.021 0.000 0.850 115 N CB 0.495 38.989 38.487 0.013 0.000 1.822 115 N HN 0.286 nan 8.380 nan 0.000 0.577 116 S N -1.217 114.497 115.700 0.022 0.000 2.481 116 S HA 0.040 4.511 4.470 0.001 0.000 0.231 116 S C 1.060 175.676 174.600 0.026 0.000 0.996 116 S CA 0.419 58.635 58.200 0.026 0.000 0.942 116 S CB -0.386 62.826 63.200 0.020 0.000 0.768 116 S HN 0.553 nan 8.310 nan 0.000 0.520 117 R N 0.020 120.533 120.500 0.022 0.000 2.334 117 R HA 0.352 4.692 4.340 0.001 0.000 0.212 117 R C -0.723 175.593 176.300 0.028 0.000 0.897 117 R CA 0.119 56.231 56.100 0.020 0.000 1.056 117 R CB 0.816 31.126 30.300 0.016 0.000 1.046 117 R HN 0.252 nan 8.270 nan 0.000 0.513 118 V N 1.370 121.306 119.914 0.036 0.000 2.385 118 V HA 0.564 4.684 4.120 0.001 0.000 0.277 118 V C -0.814 175.318 176.094 0.064 0.000 1.012 118 V CA -0.676 61.653 62.300 0.049 0.000 0.832 118 V CB 1.267 33.114 31.823 0.040 0.000 1.028 118 V HN 0.185 nan 8.190 nan 0.000 0.436 119 A N 3.297 126.172 122.820 0.091 0.000 2.498 119 A HA 0.931 5.252 4.320 0.001 0.000 0.298 119 A C -0.030 177.648 177.584 0.158 0.000 1.075 119 A CA -0.405 51.698 52.037 0.111 0.000 0.714 119 A CB 2.020 21.089 19.000 0.115 0.000 1.299 119 A HN 0.860 nan 8.150 nan 0.000 0.407 120 S N 0.376 116.150 115.700 0.122 0.000 2.632 120 S HA 0.678 5.148 4.470 0.001 0.000 0.271 120 S C -0.207 174.444 174.600 0.085 0.000 1.260 120 S CA -0.325 57.944 58.200 0.116 0.000 1.010 120 S CB 0.982 64.230 63.200 0.080 0.000 0.965 120 S HN 1.228 nan 8.310 nan 0.000 0.534 121 I N 1.121 121.700 120.570 0.015 0.000 2.441 121 I HA 0.461 4.631 4.170 0.001 0.000 0.295 121 I C -0.079 175.982 176.117 -0.093 0.000 0.994 121 I CA -0.149 61.057 61.300 -0.156 0.000 1.144 121 I CB 1.901 39.596 38.000 -0.509 0.000 1.314 121 I HN 0.771 nan 8.210 nan 0.000 0.445 122 S N 6.569 122.214 115.700 -0.091 0.000 2.564 122 S HA 0.446 4.916 4.470 0.001 0.000 0.278 122 S C -0.112 174.456 174.600 -0.052 0.000 1.333 122 S CA -0.466 57.702 58.200 -0.053 0.000 1.048 122 S CB 0.309 63.482 63.200 -0.044 0.000 0.900 122 S HN 0.467 nan 8.310 nan 0.000 0.505 123 L N 4.117 125.324 121.223 -0.026 0.000 2.418 123 L HA 0.358 4.698 4.340 0.001 0.000 0.265 123 L C -1.975 174.888 176.870 -0.011 0.000 1.143 123 L CA -2.076 52.759 54.840 -0.009 0.000 0.809 123 L CB 0.167 42.229 42.059 0.005 0.000 1.124 123 L HN 0.377 nan 8.230 nan 0.000 0.456 124 P HA 0.140 nan 4.420 nan 0.000 0.272 124 P C -0.502 176.794 177.300 -0.007 0.000 1.223 124 P CA -0.271 62.823 63.100 -0.011 0.000 0.784 124 P CB 0.672 32.367 31.700 -0.008 0.000 0.923 128 c N 1.976 120.546 118.600 -0.050 0.000 2.604 128 c HA 0.815 5.385 4.570 0.001 0.000 0.396 128 c C 1.524 175.552 174.090 -0.104 0.000 1.282 128 c CA 0.247 56.529 56.329 -0.078 0.000 2.292 128 c CB -0.192 42.274 42.510 -0.075 0.000 2.633 128 c HN 1.107 nan 8.230 nan 0.000 0.620 129 A N 2.572 125.295 122.820 -0.162 0.000 2.287 129 A HA 0.650 4.971 4.320 0.001 0.000 0.273 129 A C 0.449 177.933 177.584 -0.167 0.000 1.091 129 A CA -0.078 51.857 52.037 -0.169 0.000 0.817 129 A CB 0.254 19.121 19.000 -0.221 0.000 1.069 129 A HN 1.095 nan 8.150 nan 0.000 0.492 133 G N 0.473 109.242 108.800 -0.052 0.000 2.225 133 G HA2 -0.129 3.832 3.960 0.001 0.000 0.254 133 G HA3 -0.129 3.832 3.960 0.001 0.000 0.254 133 G C 0.594 175.463 174.900 -0.052 0.000 0.988 133 G CA 0.846 45.918 45.100 -0.047 0.000 0.625 133 G HN 1.777 nan 8.290 nan 0.000 0.527 134 T N 2.837 117.350 114.554 -0.068 0.000 2.928 134 T HA 0.388 4.738 4.350 0.001 0.000 0.305 134 T C 0.377 175.040 174.700 -0.061 0.000 1.035 134 T CA 0.229 62.288 62.100 -0.067 0.000 1.145 134 T CB 1.121 69.934 68.868 -0.093 0.000 0.963 134 T HN 0.269 nan 8.240 nan 0.000 0.545 135 Q N 1.534 121.311 119.800 -0.038 0.000 2.286 135 Q HA 0.335 4.675 4.340 0.001 0.000 0.257 135 Q C -0.472 175.516 176.000 -0.021 0.000 0.941 135 Q CA -0.062 55.729 55.803 -0.020 0.000 0.912 135 Q CB 0.994 29.735 28.738 0.005 0.000 1.192 135 Q HN 0.733 nan 8.270 nan 0.000 0.410 136 c N 2.107 120.697 118.600 -0.016 0.000 2.848 136 c HA 0.594 5.164 4.570 0.001 0.000 0.317 136 c C -0.443 173.656 174.090 0.016 0.000 1.260 136 c CA -0.890 55.430 56.329 -0.015 0.000 1.656 136 c CB 1.424 43.907 42.510 -0.045 0.000 2.174 136 c HN 0.732 nan 8.230 nan 0.000 0.479 137 L N 2.604 123.843 121.223 0.026 0.000 2.280 137 L HA 0.689 5.029 4.340 0.001 0.000 0.287 137 L C -0.710 176.174 176.870 0.023 0.000 1.023 137 L CA 0.089 54.958 54.840 0.047 0.000 0.819 137 L CB 0.229 42.340 42.059 0.086 0.000 1.212 137 L HN 0.550 nan 8.230 nan 0.000 0.420 138 I N 4.080 124.647 120.570 -0.005 0.000 2.493 138 I HA 0.676 4.846 4.170 0.001 0.000 0.298 138 I C -0.249 175.836 176.117 -0.054 0.000 0.998 138 I CA -0.384 60.905 61.300 -0.020 0.000 1.137 138 I CB 1.966 39.950 38.000 -0.027 0.000 1.310 138 I HN 0.714 nan 8.210 nan 0.000 0.445 139 S N 2.934 118.595 115.700 -0.065 0.000 2.579 139 S HA 0.993 5.464 4.470 0.001 0.000 0.272 139 S C -0.577 173.910 174.600 -0.189 0.000 1.141 139 S CA -0.691 57.399 58.200 -0.183 0.000 0.843 139 S CB 2.358 65.408 63.200 -0.251 0.000 1.122 139 S HN 1.185 nan 8.310 nan 0.000 0.468 140 G N -0.227 108.374 108.800 -0.332 0.000 2.313 140 G HA2 0.389 4.350 3.960 0.001 0.000 0.296 140 G HA3 0.389 4.350 3.960 0.001 0.000 0.296 140 G C -1.497 173.188 174.900 -0.358 0.000 1.356 140 G CA -0.770 44.151 45.100 -0.299 0.000 0.833 140 G HN 0.633 nan 8.290 nan 0.000 0.552 141 W N 1.205 122.475 121.300 -0.050 0.000 3.067 141 W HA 0.405 5.065 4.660 0.000 0.000 0.417 141 W C 1.048 177.580 176.519 0.023 0.000 1.029 141 W CA -0.094 57.171 57.345 -0.133 0.000 1.992 141 W CB 0.826 30.005 29.460 -0.468 0.000 1.122 141 W HN 0.805 nan 8.180 nan 0.000 0.681 142 G N 1.138 110.090 108.800 0.254 0.000 2.621 142 G HA2 -0.046 3.914 3.960 0.001 0.000 0.271 142 G HA3 -0.046 3.914 3.960 0.001 0.000 0.271 142 G C 0.046 174.923 174.900 -0.038 0.000 1.236 142 G CA -0.425 44.831 45.100 0.260 0.000 0.958 142 G HN -0.056 nan 8.290 nan 0.000 0.512 143 N N -0.805 117.690 118.700 -0.342 0.000 2.356 143 N HA -0.026 4.714 4.740 0.001 0.000 0.252 143 N C 1.492 176.847 175.510 -0.257 0.000 1.241 143 N CA 0.852 53.518 53.050 -0.640 0.000 0.861 143 N CB 0.895 39.061 38.487 -0.535 0.000 1.075 143 N HN 0.485 nan 8.380 nan 0.000 0.461 144 T N -1.307 113.114 114.554 -0.221 0.000 3.054 144 T HA 0.265 4.615 4.350 0.001 0.000 0.255 144 T C 0.626 175.280 174.700 -0.077 0.000 1.035 144 T CA 0.061 62.098 62.100 -0.106 0.000 0.941 144 T CB -0.185 68.640 68.868 -0.073 0.000 1.026 144 T HN 0.559 nan 8.240 nan 0.000 0.533 145 K N 1.199 121.542 120.400 -0.094 0.000 2.185 145 K HA 0.722 5.043 4.320 0.001 0.000 0.269 145 K C 1.187 177.766 176.600 -0.035 0.000 0.987 145 K CA -0.133 56.123 56.287 -0.053 0.000 0.865 145 K CB 1.321 33.791 32.500 -0.049 0.000 1.090 145 K HN 0.148 nan 8.250 nan 0.000 0.450 146 S N 0.611 116.303 115.700 -0.014 0.000 2.406 146 S HA -0.026 4.445 4.470 0.001 0.000 0.228 146 S C 0.729 175.332 174.600 0.006 0.000 1.020 146 S CA 1.386 59.587 58.200 0.002 0.000 0.965 146 S CB -0.095 63.110 63.200 0.007 0.000 0.798 146 S HN 1.033 nan 8.310 nan 0.000 0.488 147 S N 0.191 115.893 115.700 0.003 0.000 2.519 147 S HA 0.753 5.223 4.470 0.001 0.000 0.309 147 S C 0.364 174.969 174.600 0.007 0.000 1.100 147 S CA -0.417 57.789 58.200 0.009 0.000 1.059 147 S CB 0.995 64.201 63.200 0.010 0.000 1.008 147 S HN 1.293 nan 8.310 nan 0.000 0.478 148 G N 1.907 110.715 108.800 0.014 0.000 2.632 148 G HA2 0.030 3.991 3.960 0.001 0.000 0.224 148 G HA3 0.030 3.991 3.960 0.001 0.000 0.224 148 G C -0.609 174.296 174.900 0.009 0.000 1.341 148 G CA -0.348 44.763 45.100 0.019 0.000 0.880 148 G HN 1.280 nan 8.290 nan 0.000 0.566 149 T N -0.030 114.533 114.554 0.016 0.000 2.991 149 T HA 0.668 5.018 4.350 0.001 0.000 0.303 149 T C -0.692 174.015 174.700 0.012 0.000 1.015 149 T CA 0.427 62.536 62.100 0.015 0.000 1.007 149 T CB 1.665 70.602 68.868 0.116 0.000 1.034 149 T HN 1.506 nan 8.240 nan 0.000 0.446 150 S N 2.495 118.138 115.700 -0.094 0.000 2.652 150 S HA 0.545 5.015 4.470 0.001 0.000 0.273 150 S C -1.813 172.685 174.600 -0.170 0.000 1.172 150 S CA -0.593 57.585 58.200 -0.036 0.000 1.009 150 S CB 0.410 63.598 63.200 -0.019 0.000 1.094 150 S HN 0.545 nan 8.310 nan 0.000 0.471 151 Y N 4.773 125.104 120.300 0.051 0.000 2.330 151 Y HA 0.511 5.062 4.550 0.000 0.000 0.336 151 Y C -1.659 174.277 175.900 0.060 0.000 1.036 151 Y CA -1.592 56.546 58.100 0.064 0.000 1.125 151 Y CB 1.057 39.559 38.460 0.071 0.000 1.194 151 Y HN 0.476 nan 8.280 nan 0.000 0.469 152 P HA 0.188 nan 4.420 nan 0.000 0.279 152 P C -0.536 176.881 177.300 0.196 0.000 1.252 152 P CA -0.312 62.874 63.100 0.143 0.000 0.811 152 P CB 1.835 33.592 31.700 0.095 0.000 1.035 153 D N -0.537 119.957 120.400 0.156 0.000 2.355 153 D HA 0.039 4.680 4.640 0.001 0.000 0.206 153 D C 0.684 177.142 176.300 0.263 0.000 1.010 153 D CA 0.591 54.681 54.000 0.150 0.000 0.875 153 D CB 0.320 41.167 40.800 0.078 0.000 0.966 153 D HN 0.239 nan 8.370 nan 0.000 0.512 154 V N -0.171 119.890 119.914 0.244 0.000 2.716 154 V HA 0.393 4.513 4.120 0.001 0.000 0.304 154 V C 0.227 176.394 176.094 0.121 0.000 1.053 154 V CA -1.251 61.202 62.300 0.256 0.000 0.984 154 V CB 1.625 33.516 31.823 0.114 0.000 1.021 154 V HN -0.140 nan 8.190 nan 0.000 0.467 155 L N 3.539 124.706 121.223 -0.094 0.000 2.453 155 L HA 0.371 4.711 4.340 0.001 0.000 0.272 155 L C 0.251 176.860 176.870 -0.435 0.000 1.182 155 L CA 0.765 55.178 54.840 -0.711 0.000 0.858 155 L CB -0.079 41.516 42.059 -0.775 0.000 1.120 155 L HN 0.748 nan 8.230 nan 0.000 0.474 156 K N 3.939 124.060 120.400 -0.464 0.000 2.208 156 K HA 0.540 4.860 4.320 0.001 0.000 0.247 156 K C -1.120 175.222 176.600 -0.430 0.000 0.953 156 K CA -0.436 55.634 56.287 -0.362 0.000 0.837 156 K CB 1.734 34.092 32.500 -0.236 0.000 1.131 156 K HN 0.609 nan 8.250 nan 0.000 0.431 157 c N 1.702 119.952 118.600 -0.584 0.000 2.802 157 c HA 0.689 5.260 4.570 0.001 0.000 0.307 157 c C -1.078 172.695 174.090 -0.528 0.000 1.222 157 c CA -0.825 55.122 56.329 -0.636 0.000 1.580 157 c CB 1.436 43.376 42.510 -0.949 0.000 2.119 157 c HN 0.760 nan 8.230 nan 0.000 0.479 158 L N 2.724 123.835 121.223 -0.186 0.000 2.493 158 L HA 0.525 4.865 4.340 0.001 0.000 0.265 158 L C -0.773 176.177 176.870 0.134 0.000 0.954 158 L CA -0.205 54.660 54.840 0.043 0.000 0.844 158 L CB 1.180 43.271 42.059 0.053 0.000 1.302 158 L HN 0.648 nan 8.230 nan 0.000 0.405 159 K N 3.840 124.379 120.400 0.232 0.000 2.227 159 K HA 0.861 5.181 4.320 0.001 0.000 0.280 159 K C -1.253 175.489 176.600 0.237 0.000 1.041 159 K CA -0.105 56.297 56.287 0.191 0.000 0.905 159 K CB 1.226 33.834 32.500 0.180 0.000 1.068 159 K HN 0.839 nan 8.250 nan 0.000 0.470 160 A N 5.419 128.313 122.820 0.124 0.000 2.547 160 A HA 0.571 4.891 4.320 0.001 0.000 0.297 160 A C -2.899 174.623 177.584 -0.104 0.000 1.056 160 A CA -1.305 50.740 52.037 0.014 0.000 0.688 160 A CB 1.853 20.870 19.000 0.029 0.000 1.282 160 A HN 0.513 nan 8.150 nan 0.000 0.400 161 P HA 0.535 nan 4.420 nan 0.000 0.287 161 P C -0.540 176.697 177.300 -0.104 0.000 1.270 161 P CA -0.439 62.575 63.100 -0.144 0.000 0.844 161 P CB 0.856 32.460 31.700 -0.160 0.000 1.068 162 I N 1.941 122.476 120.570 -0.058 0.000 2.618 162 I HA 0.052 4.223 4.170 0.001 0.000 0.284 162 I C 0.832 176.947 176.117 -0.004 0.000 1.146 162 I CA -0.050 61.252 61.300 0.004 0.000 1.425 162 I CB -0.051 37.882 38.000 -0.111 0.000 1.383 162 I HN 0.110 nan 8.210 nan 0.000 0.562 163 L N 5.568 126.821 121.223 0.050 0.000 2.399 163 L HA 0.313 4.654 4.340 0.001 0.000 0.265 163 L C 0.651 177.548 176.870 0.046 0.000 1.089 163 L CA -0.607 54.250 54.840 0.029 0.000 0.802 163 L CB 1.236 43.316 42.059 0.036 0.000 1.180 163 L HN 0.661 nan 8.230 nan 0.000 0.454 164 S N -0.798 114.918 115.700 0.026 0.000 2.579 164 S HA 0.038 4.508 4.470 0.001 0.000 0.275 164 S C 0.515 175.146 174.600 0.051 0.000 1.345 164 S CA -0.785 57.432 58.200 0.028 0.000 1.031 164 S CB 0.931 64.140 63.200 0.016 0.000 0.892 164 S HN 0.576 nan 8.310 nan 0.000 0.529 165 D N 1.694 122.126 120.400 0.053 0.000 2.178 165 D HA -0.112 4.528 4.640 0.001 0.000 0.201 165 D C 2.209 178.546 176.300 0.062 0.000 0.980 165 D CA 1.743 55.786 54.000 0.071 0.000 0.842 165 D CB -0.420 40.419 40.800 0.065 0.000 0.948 165 D HN 0.753 nan 8.370 nan 0.000 0.472 166 S N 0.708 116.434 115.700 0.043 0.000 2.383 166 S HA -0.162 4.308 4.470 0.001 0.000 0.227 166 S C 2.181 176.801 174.600 0.034 0.000 1.026 166 S CA 1.462 59.684 58.200 0.036 0.000 0.981 166 S CB -0.448 62.767 63.200 0.025 0.000 0.818 166 S HN 0.295 nan 8.310 nan 0.000 0.472 167 S N 1.003 116.720 115.700 0.030 0.000 2.368 167 S HA -0.146 4.324 4.470 0.001 0.000 0.224 167 S C 2.128 176.745 174.600 0.028 0.000 1.029 167 S CA 0.855 59.066 58.200 0.019 0.000 0.988 167 S CB -1.375 61.834 63.200 0.015 0.000 0.838 167 S HN 0.659 nan 8.310 nan 0.000 0.462 168 c N 2.113 120.750 118.600 0.062 0.000 2.413 168 c HA 0.006 4.576 4.570 0.001 0.000 0.277 168 c C 2.791 176.964 174.090 0.137 0.000 1.228 168 c CA 1.456 57.850 56.329 0.109 0.000 1.731 168 c CB -1.270 41.313 42.510 0.121 0.000 2.042 168 c HN 0.685 nan 8.230 nan 0.000 0.468 169 K N 0.195 120.661 120.400 0.110 0.000 2.147 169 K HA -0.097 4.223 4.320 0.001 0.000 0.205 169 K C 2.327 178.978 176.600 0.085 0.000 1.049 169 K CA 1.566 57.923 56.287 0.117 0.000 0.936 169 K CB -0.231 32.322 32.500 0.088 0.000 0.722 169 K HN 0.411 nan 8.250 nan 0.000 0.446 170 S N 0.446 116.171 115.700 0.042 0.000 2.383 170 S HA -0.102 4.369 4.470 0.001 0.000 0.227 170 S C 1.945 176.522 174.600 -0.038 0.000 1.026 170 S CA 1.179 59.383 58.200 0.007 0.000 0.981 170 S CB -0.075 63.123 63.200 -0.003 0.000 0.818 170 S HN 0.436 nan 8.310 nan 0.000 0.472 171 A N -0.490 122.272 122.820 -0.096 0.000 2.016 171 A HA 0.117 4.437 4.320 0.001 0.000 0.217 171 A C 0.228 177.560 177.584 -0.421 0.000 1.162 171 A CA 0.807 52.658 52.037 -0.311 0.000 0.662 171 A CB -0.176 18.543 19.000 -0.469 0.000 0.812 171 A HN 0.539 nan 8.150 nan 0.000 0.450 172 Y N -0.060 120.276 120.300 0.060 0.000 2.490 172 Y HA 0.295 4.845 4.550 0.001 0.000 0.346 172 Y C -2.657 173.302 175.900 0.098 0.000 1.023 172 Y CA -3.442 54.725 58.100 0.112 0.000 1.142 172 Y CB 0.368 38.948 38.460 0.200 0.000 1.126 172 Y HN 0.100 nan 8.280 nan 0.000 0.647 173 P HA 0.059 nan 4.420 nan 0.000 0.265 173 P C 1.133 178.499 177.300 0.109 0.000 1.193 173 P CA 1.512 64.678 63.100 0.111 0.000 0.765 173 P CB 1.100 32.839 31.700 0.064 0.000 0.823 174 G N 3.148 112.002 108.800 0.090 0.000 2.189 174 G HA2 -0.340 3.620 3.960 0.001 0.000 0.267 174 G HA3 -0.340 3.620 3.960 0.001 0.000 0.267 174 G C 0.841 175.783 174.900 0.071 0.000 0.975 174 G CA 0.496 45.636 45.100 0.065 0.000 0.644 174 G HN 0.569 nan 8.290 nan 0.000 0.537 175 Q N -0.887 118.989 119.800 0.126 0.000 2.317 175 Q HA 0.340 4.681 4.340 0.001 0.000 0.220 175 Q C 0.593 176.708 176.000 0.192 0.000 0.873 175 Q CA -0.063 55.810 55.803 0.116 0.000 0.936 175 Q CB 0.735 29.564 28.738 0.151 0.000 1.105 175 Q HN 0.494 nan 8.270 nan 0.000 0.520 176 I N 2.147 122.840 120.570 0.204 0.000 2.315 176 I HA 0.144 4.314 4.170 0.001 0.000 0.291 176 I C 0.826 177.026 176.117 0.138 0.000 1.006 176 I CA 0.002 61.420 61.300 0.197 0.000 1.265 176 I CB 0.699 38.806 38.000 0.178 0.000 1.387 176 I HN 0.052 nan 8.210 nan 0.000 0.475 177 T N 1.348 115.985 114.554 0.139 0.000 2.910 177 T HA 0.278 4.628 4.350 0.001 0.000 0.279 177 T C 1.216 175.978 174.700 0.104 0.000 0.989 177 T CA -0.130 62.032 62.100 0.104 0.000 0.968 177 T CB 1.119 70.044 68.868 0.095 0.000 1.135 177 T HN 0.551 nan 8.240 nan 0.000 0.562 178 S N 0.053 115.799 115.700 0.076 0.000 2.507 178 S HA -0.057 4.413 4.470 0.001 0.000 0.235 178 S C 1.058 175.704 174.600 0.077 0.000 0.988 178 S CA 0.189 58.427 58.200 0.065 0.000 0.944 178 S CB -0.673 62.545 63.200 0.030 0.000 0.762 178 S HN 0.680 nan 8.310 nan 0.000 0.526 179 N N 0.932 119.694 118.700 0.103 0.000 2.314 179 N HA 0.339 5.080 4.740 0.001 0.000 0.200 179 N C -0.321 175.326 175.510 0.228 0.000 1.135 179 N CA 0.310 53.456 53.050 0.161 0.000 0.835 179 N CB 0.149 38.752 38.487 0.192 0.000 0.989 179 N HN 0.540 nan 8.380 nan 0.000 0.478 180 M N 0.190 119.911 119.600 0.201 0.000 2.572 180 M HA 0.476 4.956 4.480 0.001 0.000 0.299 180 M C -1.145 175.291 176.300 0.226 0.000 1.205 180 M CA -1.035 54.362 55.300 0.163 0.000 0.876 180 M CB 2.516 35.193 32.600 0.127 0.000 1.728 180 M HN -0.051 nan 8.290 nan 0.000 0.458 181 F N -1.037 118.961 119.950 0.080 0.000 2.643 181 F HA 0.859 5.386 4.527 0.000 0.000 0.314 181 F C -1.541 174.309 175.800 0.085 0.000 1.096 181 F CA -1.198 56.845 58.000 0.071 0.000 0.953 181 F CB 0.914 39.955 39.000 0.068 0.000 1.345 181 F HN 0.495 nan 8.300 nan 0.000 0.468 182 c N 2.006 120.738 118.600 0.220 0.000 2.391 182 c HA 0.944 5.515 4.570 0.001 0.000 0.339 182 c C -0.086 174.180 174.090 0.294 0.000 1.205 182 c CA -0.164 56.243 56.329 0.130 0.000 1.937 182 c CB 0.702 43.270 42.510 0.096 0.000 2.341 182 c HN 1.054 nan 8.230 nan 0.000 0.516 183 A N 2.302 125.289 122.820 0.278 0.000 2.476 183 A HA 0.649 4.969 4.320 0.001 0.000 0.280 183 A C -1.498 176.153 177.584 0.112 0.000 1.081 183 A CA -0.358 51.782 52.037 0.173 0.000 0.753 183 A CB 0.328 19.379 19.000 0.085 0.000 1.248 183 A HN 0.790 nan 8.150 nan 0.000 0.424 184 Y N 2.796 123.129 120.300 0.056 0.000 2.350 184 Y HA 0.291 4.841 4.550 0.001 0.000 0.340 184 Y C 1.315 177.231 175.900 0.026 0.000 1.006 184 Y CA -0.295 57.827 58.100 0.038 0.000 1.166 184 Y CB 1.146 39.626 38.460 0.033 0.000 1.168 184 Y HN 0.658 nan 8.280 nan 0.000 0.502 185 L N 2.250 123.545 121.223 0.120 0.000 2.275 185 L HA -0.140 4.200 4.340 0.001 0.000 0.215 185 L C 2.348 179.257 176.870 0.065 0.000 1.119 185 L CA 1.322 56.201 54.840 0.064 0.000 0.790 185 L CB -0.472 41.605 42.059 0.030 0.000 0.919 185 L HN 0.907 nan 8.230 nan 0.000 0.443 186 E N 0.783 121.038 120.200 0.093 0.000 2.274 186 E HA 0.197 4.548 4.350 0.001 0.000 0.194 186 E C 1.231 177.864 176.600 0.053 0.000 0.996 186 E CA 0.746 57.183 56.400 0.063 0.000 0.840 186 E CB -0.463 29.276 29.700 0.064 0.000 0.772 186 E HN 0.545 nan 8.360 nan 0.000 0.491 187 G N 0.336 109.186 108.800 0.084 0.000 3.409 187 G HA2 0.010 3.970 3.960 0.001 0.000 0.686 187 G HA3 0.010 3.970 3.960 0.001 0.000 0.686 187 G C -0.127 174.798 174.900 0.041 0.000 1.017 187 G CA -0.195 44.945 45.100 0.067 0.000 0.854 187 G HN 0.826 nan 8.290 nan 0.000 0.508 188 K N 0.436 120.858 120.400 0.037 0.000 7.036 188 K HA 0.013 4.334 4.320 0.001 0.000 0.759 188 K C -0.523 176.184 176.600 0.178 0.000 2.417 188 K CA 1.486 57.818 56.287 0.074 0.000 1.750 188 K CB -0.213 32.281 32.500 -0.009 0.000 1.984 188 K HN 1.168 nan 8.250 nan 0.000 0.300 189 D N 0.223 120.705 120.400 0.136 0.000 2.755 189 D HA 0.288 4.928 4.640 0.001 0.000 0.277 189 D C -0.817 175.554 176.300 0.119 0.000 1.261 189 D CA 0.167 54.255 54.000 0.147 0.000 0.759 189 D CB 1.248 42.117 40.800 0.115 0.000 1.279 189 D HN 0.301 nan 8.370 nan 0.000 0.420 190 S N -0.247 115.541 115.700 0.148 0.000 2.661 190 S HA 0.741 5.211 4.470 0.001 0.000 0.265 190 S C 0.170 174.821 174.600 0.085 0.000 1.225 190 S CA -0.452 57.822 58.200 0.124 0.000 0.986 190 S CB 1.336 64.649 63.200 0.188 0.000 1.008 190 S HN 0.746 nan 8.310 nan 0.000 0.565 191 c N 0.074 118.728 118.600 0.090 0.000 3.314 191 c HA 0.480 5.050 4.570 0.001 0.000 0.344 191 c C -1.273 172.899 174.090 0.137 0.000 1.461 191 c CA -0.718 55.661 56.329 0.084 0.000 1.249 191 c CB 0.989 43.521 42.510 0.035 0.000 1.632 191 c HN 1.153 nan 8.230 nan 0.000 0.452 192 Q N 1.325 121.216 119.800 0.152 0.000 2.283 192 Q HA 0.395 4.735 4.340 0.001 0.000 0.301 192 Q C 0.873 177.070 176.000 0.328 0.000 1.063 192 Q CA 1.146 57.091 55.803 0.235 0.000 0.952 192 Q CB 0.221 29.102 28.738 0.239 0.000 1.166 192 Q HN 2.062 nan 8.270 nan 0.000 0.381 193 G N 2.982 112.001 108.800 0.364 0.000 2.234 193 G HA2 -0.240 3.720 3.960 0.001 0.000 0.235 193 G HA3 -0.240 3.720 3.960 0.001 0.000 0.235 193 G C 0.349 175.515 174.900 0.443 0.000 0.997 193 G CA 0.200 45.580 45.100 0.466 0.000 0.623 193 G HN 0.714 nan 8.290 nan 0.000 0.514 194 D N 1.044 121.627 120.400 0.305 0.000 2.333 194 D HA 0.194 4.835 4.640 0.001 0.000 0.208 194 D C 1.427 177.852 176.300 0.208 0.000 0.984 194 D CA 0.734 54.878 54.000 0.240 0.000 0.873 194 D CB 0.073 40.976 40.800 0.171 0.000 0.935 194 D HN 0.377 nan 8.370 nan 0.000 0.521 195 S N -0.502 115.327 115.700 0.216 0.000 2.558 195 S HA 0.271 4.741 4.470 0.001 0.000 0.291 195 S C 1.604 176.234 174.600 0.051 0.000 1.306 195 S CA 0.835 59.141 58.200 0.177 0.000 1.056 195 S CB 0.893 64.245 63.200 0.253 0.000 0.836 195 S HN 0.473 nan 8.310 nan 0.000 0.504 196 G N 1.939 110.750 108.800 0.020 0.000 2.267 196 G HA2 -0.212 3.749 3.960 0.001 0.000 0.257 196 G HA3 -0.212 3.749 3.960 0.001 0.000 0.257 196 G C 0.457 175.396 174.900 0.065 0.000 0.998 196 G CA 0.097 45.191 45.100 -0.010 0.000 0.620 196 G HN 1.135 nan 8.290 nan 0.000 0.529 197 G N 0.761 109.628 108.800 0.111 0.000 2.616 197 G HA2 0.618 4.578 3.960 0.001 0.000 0.268 197 G HA3 0.618 4.578 3.960 0.001 0.000 0.268 197 G C -2.032 172.951 174.900 0.139 0.000 1.213 197 G CA -0.315 44.861 45.100 0.128 0.000 0.926 197 G HN 0.344 nan 8.290 nan 0.000 0.523 198 P HA 0.310 nan 4.420 nan 0.000 0.282 198 P C -0.733 176.627 177.300 0.101 0.000 1.249 198 P CA -0.390 62.802 63.100 0.153 0.000 0.806 198 P CB 1.737 33.607 31.700 0.283 0.000 0.984 199 V N 3.462 123.412 119.914 0.060 0.000 2.326 199 V HA 0.238 4.358 4.120 0.001 0.000 0.281 199 V C 0.249 176.351 176.094 0.014 0.000 1.015 199 V CA -0.654 61.641 62.300 -0.008 0.000 0.823 199 V CB 1.648 33.415 31.823 -0.093 0.000 1.009 199 V HN 0.261 nan 8.190 nan 0.000 0.436 200 V N 4.070 123.988 119.914 0.007 0.000 2.459 200 V HA 0.513 4.633 4.120 0.001 0.000 0.295 200 V C -0.247 175.831 176.094 -0.028 0.000 1.029 200 V CA -0.283 61.996 62.300 -0.035 0.000 0.874 200 V CB 1.830 33.613 31.823 -0.067 0.000 0.985 200 V HN 0.996 nan 8.190 nan 0.000 0.438 201 c N 2.592 121.162 118.600 -0.049 0.000 2.397 201 c HA 0.533 5.104 4.570 0.001 0.000 0.325 201 c C 0.780 174.840 174.090 -0.049 0.000 1.201 201 c CA -0.900 55.398 56.329 -0.050 0.000 1.377 201 c CB 0.520 42.982 42.510 -0.080 0.000 2.038 201 c HN 1.008 nan 8.230 nan 0.000 0.457 202 S N 1.338 117.018 115.700 -0.033 0.000 3.631 202 S HA -0.101 4.369 4.470 0.001 0.000 0.366 202 S C 1.249 175.828 174.600 -0.035 0.000 0.993 202 S CA 1.601 59.783 58.200 -0.029 0.000 1.167 202 S CB -1.515 61.664 63.200 -0.036 0.000 0.909 202 S HN 2.497 nan 8.310 nan 0.000 0.478 203 G N -0.741 108.036 108.800 -0.038 0.000 2.162 203 G HA2 -0.334 3.626 3.960 0.001 0.000 0.260 203 G HA3 -0.334 3.626 3.960 0.001 0.000 0.260 203 G C 0.019 174.865 174.900 -0.090 0.000 0.976 203 G CA 0.916 45.983 45.100 -0.054 0.000 0.655 203 G HN 0.623 nan 8.290 nan 0.000 0.533 210 Q N 1.927 121.742 119.800 0.026 0.000 2.396 210 Q HA 0.497 4.838 4.340 0.001 0.000 0.209 210 Q C 0.617 176.768 176.000 0.252 0.000 0.906 210 Q CA 0.831 56.670 55.803 0.060 0.000 0.927 210 Q CB 1.687 30.382 28.738 -0.071 0.000 1.069 210 Q HN 0.743 nan 8.270 nan 0.000 0.523 211 G N 0.154 109.113 108.800 0.265 0.000 2.672 211 G HA2 0.665 4.625 3.960 0.001 0.000 0.292 211 G HA3 0.665 4.625 3.960 0.001 0.000 0.292 211 G C -1.344 173.678 174.900 0.202 0.000 1.375 211 G CA -0.588 44.729 45.100 0.362 0.000 0.890 211 G HN 0.020 nan 8.290 nan 0.000 0.476 212 I N 0.715 121.407 120.570 0.204 0.000 2.466 212 I HA 0.261 4.431 4.170 0.001 0.000 0.289 212 I C 0.018 176.290 176.117 0.259 0.000 1.026 212 I CA -1.094 60.315 61.300 0.181 0.000 1.078 212 I CB 2.357 40.420 38.000 0.106 0.000 1.249 212 I HN 0.141 nan 8.210 nan 0.000 0.429 213 V N 5.114 125.200 119.914 0.286 0.000 2.475 213 V HA -0.033 4.087 4.120 0.001 0.000 0.292 213 V C 0.840 177.024 176.094 0.150 0.000 1.003 213 V CA 0.786 63.235 62.300 0.248 0.000 1.120 213 V CB 0.635 32.605 31.823 0.245 0.000 0.937 213 V HN 0.986 nan 8.190 nan 0.000 0.476 214 S N 5.097 120.800 115.700 0.005 0.000 3.142 214 S HA 0.359 4.830 4.470 0.001 0.000 0.223 214 S C 0.025 174.828 174.600 0.338 0.000 0.939 214 S CA 0.034 58.375 58.200 0.235 0.000 0.826 214 S CB 0.531 63.845 63.200 0.190 0.000 0.823 214 S HN 0.879 nan 8.310 nan 0.000 0.612 215 W N -0.111 121.104 121.300 -0.141 0.000 2.874 215 W HA 0.644 5.304 4.660 0.000 0.000 0.403 215 W C -0.417 175.942 176.519 -0.265 0.000 1.144 215 W CA -0.442 56.806 57.345 -0.162 0.000 1.175 215 W CB 0.308 29.656 29.460 -0.187 0.000 1.483 215 W HN 0.579 nan 8.180 nan 0.000 0.591 216 G N 0.111 108.977 108.800 0.109 0.000 2.349 216 G HA2 0.420 4.381 3.960 0.001 0.000 0.294 216 G HA3 0.420 4.381 3.960 0.001 0.000 0.294 216 G C -2.067 172.961 174.900 0.214 0.000 1.380 216 G CA -0.174 44.899 45.100 -0.046 0.000 0.811 216 G HN 0.669 nan 8.290 nan 0.000 0.519 220 c N 0.916 119.550 118.600 0.056 0.000 3.471 220 c HA 0.826 5.397 4.570 0.001 0.000 0.191 220 c C -0.488 173.630 174.090 0.047 0.000 1.480 220 c CA -0.708 55.652 56.329 0.051 0.000 1.281 220 c CB -0.734 41.800 42.510 0.040 0.000 1.898 220 c HN 0.638 nan 8.230 nan 0.000 0.533 221 Q N 0.501 120.330 119.800 0.047 0.000 2.944 221 Q HA 0.140 4.480 4.340 0.001 0.000 0.247 221 Q C -1.244 174.773 176.000 0.028 0.000 0.985 221 Q CA -0.375 55.448 55.803 0.034 0.000 0.872 221 Q CB 0.854 29.614 28.738 0.036 0.000 2.052 221 Q HN 0.598 nan 8.270 nan 0.000 0.515 222 K N 1.708 122.118 120.400 0.017 0.000 2.382 222 K HA 0.086 4.406 4.320 0.001 0.000 0.275 222 K C 0.115 176.707 176.600 -0.014 0.000 1.009 222 K CA 0.338 56.631 56.287 0.010 0.000 0.970 222 K CB 0.286 32.789 32.500 0.007 0.000 0.934 222 K HN 0.619 nan 8.250 nan 0.000 0.479 223 N N 1.712 120.399 118.700 -0.022 0.000 2.778 223 N HA -0.160 4.580 4.740 0.001 0.000 0.249 223 N C -1.209 174.213 175.510 -0.147 0.000 1.069 223 N CA 1.083 54.091 53.050 -0.071 0.000 0.831 223 N CB -0.424 38.017 38.487 -0.076 0.000 1.142 223 N HN 0.562 nan 8.380 nan 0.000 0.573 224 K N 0.219 120.565 120.400 -0.090 0.000 2.679 224 K HA 0.311 4.631 4.320 0.001 0.000 0.188 224 K C -2.445 174.186 176.600 0.051 0.000 1.055 224 K CA -1.145 55.080 56.287 -0.103 0.000 1.006 224 K CB 2.166 34.661 32.500 -0.007 0.000 1.317 224 K HN 0.097 nan 8.250 nan 0.000 0.584 225 P HA 0.067 nan 4.420 nan 0.000 0.274 225 P C 0.461 177.792 177.300 0.053 0.000 1.256 225 P CA -0.202 62.950 63.100 0.086 0.000 0.795 225 P CB 0.731 32.476 31.700 0.074 0.000 1.038 226 G N -0.298 108.496 108.800 -0.010 0.000 2.483 226 G HA2 0.414 4.375 3.960 0.001 0.000 0.248 226 G HA3 0.414 4.375 3.960 0.001 0.000 0.248 226 G C -0.662 173.872 174.900 -0.610 0.000 1.248 226 G CA -0.340 44.573 45.100 -0.312 0.000 0.838 226 G HN 0.336 nan 8.290 nan 0.000 0.566 227 V N 1.785 121.028 119.914 -1.119 0.000 2.459 227 V HA 0.473 4.593 4.120 0.001 0.000 0.295 227 V C -0.992 174.342 176.094 -1.266 0.000 1.029 227 V CA -0.641 60.936 62.300 -1.206 0.000 0.874 227 V CB 0.965 31.647 31.823 -1.901 0.000 0.985 227 V HN 0.645 nan 8.190 nan 0.000 0.438 228 Y N 0.707 120.602 120.300 -0.674 0.000 2.462 228 Y HA 0.480 5.030 4.550 0.000 0.000 0.346 228 Y C 0.795 176.433 175.900 -0.437 0.000 0.976 228 Y CA -0.909 56.825 58.100 -0.610 0.000 1.044 228 Y CB 1.882 39.751 38.460 -0.985 0.000 1.230 228 Y HN 0.538 nan 8.280 nan 0.000 0.455 229 T N 2.830 117.385 114.554 0.001 0.000 2.853 229 T HA 0.028 4.378 4.350 0.001 0.000 0.298 229 T C 0.101 174.967 174.700 0.277 0.000 0.978 229 T CA -0.391 61.783 62.100 0.123 0.000 1.152 229 T CB 0.137 69.053 68.868 0.081 0.000 0.914 229 T HN 0.383 nan 8.240 nan 0.000 0.539 230 K N 4.055 124.697 120.400 0.403 0.000 2.171 230 K HA 0.180 4.501 4.320 0.001 0.000 0.274 230 K C 1.001 177.853 176.600 0.421 0.000 1.110 230 K CA -0.309 56.281 56.287 0.504 0.000 0.952 230 K CB -0.087 32.660 32.500 0.412 0.000 1.309 230 K HN 0.398 nan 8.250 nan 0.000 0.414 231 V N 3.088 123.230 119.914 0.379 0.000 2.568 231 V HA -0.335 3.785 4.120 0.001 0.000 0.253 231 V C 2.285 178.542 176.094 0.273 0.000 1.072 231 V CA 1.829 64.341 62.300 0.355 0.000 1.084 231 V CB -0.978 30.980 31.823 0.226 0.000 0.676 231 V HN 0.966 nan 8.190 nan 0.000 0.469 232 c N 0.279 118.969 118.600 0.150 0.000 2.419 232 c HA -0.063 4.507 4.570 0.001 0.000 0.283 232 c C 2.247 176.344 174.090 0.013 0.000 1.373 232 c CA 0.477 56.844 56.329 0.063 0.000 1.781 232 c CB -1.616 40.899 42.510 0.008 0.000 1.886 232 c HN 0.578 nan 8.230 nan 0.000 0.520 233 N N 0.269 118.928 118.700 -0.067 0.000 2.494 233 N HA 0.014 4.754 4.740 0.001 0.000 0.182 233 N C 0.649 175.896 175.510 -0.437 0.000 1.076 233 N CA 0.997 53.864 53.050 -0.305 0.000 0.908 233 N CB -0.395 37.774 38.487 -0.530 0.000 0.967 233 N HN 0.757 nan 8.380 nan 0.000 0.449 234 Y N -1.046 119.317 120.300 0.106 0.000 2.531 234 Y HA 0.263 4.813 4.550 0.000 0.000 0.249 234 Y C 1.786 177.830 175.900 0.240 0.000 1.168 234 Y CA -0.281 57.941 58.100 0.204 0.000 1.226 234 Y CB 0.258 38.855 38.460 0.228 0.000 1.177 234 Y HN -0.200 nan 8.280 nan 0.000 0.527 235 V N -0.956 119.092 119.914 0.223 0.000 2.407 235 V HA -0.258 3.862 4.120 0.001 0.000 0.248 235 V C 2.093 178.257 176.094 0.115 0.000 1.055 235 V CA 2.333 64.720 62.300 0.145 0.000 1.049 235 V CB -0.518 31.350 31.823 0.076 0.000 0.662 235 V HN 0.356 nan 8.190 nan 0.000 0.455 236 S N -1.294 114.480 115.700 0.124 0.000 2.356 236 S HA -0.248 4.222 4.470 0.001 0.000 0.223 236 S C 1.516 176.194 174.600 0.130 0.000 1.032 236 S CA 1.801 60.058 58.200 0.096 0.000 1.005 236 S CB -0.462 62.791 63.200 0.089 0.000 0.867 236 S HN 0.806 nan 8.310 nan 0.000 0.449 237 W N 2.336 123.675 121.300 0.065 0.000 2.358 237 W HA -0.069 4.592 4.660 0.001 0.000 0.303 237 W C 1.626 178.160 176.519 0.025 0.000 1.208 237 W CA 1.035 58.427 57.345 0.078 0.000 1.274 237 W CB -0.459 29.131 29.460 0.216 0.000 1.138 237 W HN 0.193 nan 8.180 nan 0.000 0.515 238 I N 0.906 121.460 120.570 -0.026 0.000 2.142 238 I HA -0.342 3.828 4.170 0.001 0.000 0.240 238 I C 2.456 178.316 176.117 -0.427 0.000 1.078 238 I CA 1.818 62.890 61.300 -0.379 0.000 1.343 238 I CB -0.674 37.272 38.000 -0.091 0.000 1.046 238 I HN -0.080 nan 8.210 nan 0.000 0.405 239 K N 0.337 120.601 120.400 -0.227 0.000 2.057 239 K HA -0.224 4.096 4.320 0.001 0.000 0.207 239 K C 2.190 178.641 176.600 -0.248 0.000 1.049 239 K CA 1.463 57.622 56.287 -0.214 0.000 0.931 239 K CB -0.163 32.272 32.500 -0.108 0.000 0.714 239 K HN 0.391 nan 8.250 nan 0.000 0.440 240 Q N -0.309 119.357 119.800 -0.224 0.000 2.123 240 Q HA -0.077 4.264 4.340 0.001 0.000 0.199 240 Q C 2.001 177.825 176.000 -0.293 0.000 0.966 240 Q CA 1.486 57.172 55.803 -0.195 0.000 0.845 240 Q CB 0.122 28.796 28.738 -0.107 0.000 0.907 240 Q HN 0.260 nan 8.270 nan 0.000 0.439 241 T N 1.677 115.932 114.554 -0.498 0.000 2.737 241 T HA -0.105 4.246 4.350 0.001 0.000 0.265 241 T C 1.945 176.293 174.700 -0.586 0.000 1.038 241 T CA 1.352 63.103 62.100 -0.582 0.000 1.144 241 T CB -0.245 68.025 68.868 -0.998 0.000 0.866 241 T HN 0.450 nan 8.240 nan 0.000 0.434 242 I N 0.414 120.506 120.570 -0.797 0.000 2.315 242 I HA 0.041 4.211 4.170 0.001 0.000 0.248 242 I C 2.668 178.554 176.117 -0.385 0.000 1.117 242 I CA 1.278 61.978 61.300 -1.001 0.000 1.404 242 I CB -0.671 36.498 38.000 -1.385 0.000 1.071 242 I HN 0.106 nan 8.210 nan 0.000 0.419 243 A N 0.766 123.420 122.820 -0.276 0.000 2.019 243 A HA -0.085 4.236 4.320 0.001 0.000 0.219 243 A C 2.266 179.807 177.584 -0.071 0.000 1.164 243 A CA 1.907 53.869 52.037 -0.124 0.000 0.644 243 A CB -0.633 18.303 19.000 -0.106 0.000 0.805 243 A HN 0.528 nan 8.150 nan 0.000 0.449 244 S N -0.498 115.145 115.700 -0.094 0.000 2.572 244 S HA 0.218 4.689 4.470 0.001 0.000 0.228 244 S C 0.012 174.621 174.600 0.014 0.000 0.963 244 S CA -0.277 57.899 58.200 -0.039 0.000 0.939 244 S CB -0.229 62.936 63.200 -0.058 0.000 0.804 244 S HN 0.700 nan 8.310 nan 0.000 0.480 245 N N 0.000 118.744 118.700 0.073 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.173 53.050 0.206 0.000 0.885 245 N CB 0.000 38.658 38.487 0.286 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667