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 1g9i_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML 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 0.000 176.104 176.117 -0.022 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 16 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 17 V N 4.145 124.056 119.914 -0.005 0.000 2.370 17 V HA 0.725 4.844 4.120 -0.000 0.000 0.283 17 V C 1.083 177.170 176.094 -0.013 0.000 1.023 17 V CA 0.485 62.778 62.300 -0.013 0.000 0.857 17 V CB 1.119 32.939 31.823 -0.005 0.000 0.985 17 V HN 1.172 nan 8.190 nan 0.000 0.443 18 G N 3.598 112.387 108.800 -0.020 0.000 2.159 18 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.256 18 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.256 18 G C 0.550 175.453 174.900 0.005 0.000 0.977 18 G CA 0.193 45.278 45.100 -0.026 0.000 0.652 18 G HN 1.265 nan 8.290 nan 0.000 0.531 19 G N -0.494 108.311 108.800 0.008 0.000 2.531 19 G HA2 0.781 4.741 3.960 -0.000 0.000 0.253 19 G HA3 0.781 4.741 3.960 -0.000 0.000 0.253 19 G C -0.177 174.782 174.900 0.098 0.000 1.439 19 G CA -0.090 45.028 45.100 0.030 0.000 1.056 19 G HN 1.420 nan 8.290 nan 0.000 0.555 20 Y N -3.743 116.533 120.300 -0.039 0.000 2.644 20 Y HA 0.654 5.204 4.550 -0.000 0.000 0.338 20 Y C -0.243 175.628 175.900 -0.049 0.000 1.119 20 Y CA -1.436 56.641 58.100 -0.037 0.000 1.060 20 Y CB 0.458 38.900 38.460 -0.030 0.000 1.294 20 Y HN 0.405 nan 8.280 nan 0.000 0.472 21 T N 1.632 116.206 114.554 0.033 0.000 2.769 21 T HA 0.093 4.443 4.350 -0.000 0.000 0.293 21 T C 0.865 175.531 174.700 -0.057 0.000 0.931 21 T CA -0.203 61.863 62.100 -0.057 0.000 1.139 21 T CB 0.182 69.059 68.868 0.014 0.000 0.881 21 T HN 0.903 nan 8.240 nan 0.000 0.532 22 c N 2.738 121.200 118.600 -0.230 0.000 2.398 22 c HA 0.260 4.829 4.570 -0.000 0.000 0.276 22 c C 1.708 175.789 174.090 -0.014 0.000 1.222 22 c CA 0.590 56.816 56.329 -0.171 0.000 1.746 22 c CB -1.646 40.714 42.510 -0.250 0.000 2.039 22 c HN 1.243 nan 8.230 nan 0.000 0.470 23 G N -0.793 107.990 108.800 -0.028 0.000 3.069 23 G HA2 0.428 4.387 3.960 -0.000 0.000 0.686 23 G HA3 0.428 4.387 3.960 -0.000 0.000 0.686 23 G C -0.427 174.464 174.900 -0.015 0.000 1.161 23 G CA -0.457 44.645 45.100 0.004 0.000 0.804 23 G HN 1.139 nan 8.290 nan 0.000 0.608 24 A N 1.794 124.615 122.820 0.001 0.000 2.573 24 A HA 0.437 4.757 4.320 -0.000 0.000 0.250 24 A C 1.437 179.020 177.584 -0.002 0.000 1.049 24 A CA 1.511 53.553 52.037 0.008 0.000 0.767 24 A CB -0.570 18.442 19.000 0.021 0.000 0.965 24 A HN 2.252 nan 8.150 nan 0.000 0.514 25 N N 0.084 118.778 118.700 -0.009 0.000 2.753 25 N HA -0.230 4.510 4.740 -0.000 0.000 0.251 25 N C 0.826 176.312 175.510 -0.041 0.000 1.097 25 N CA 1.552 54.589 53.050 -0.020 0.000 0.786 25 N CB -1.653 36.834 38.487 0.000 0.000 1.137 25 N HN 0.996 nan 8.380 nan 0.000 0.566 26 T N -4.321 110.200 114.554 -0.054 0.000 3.113 26 T HA 0.178 4.528 4.350 -0.000 0.000 0.256 26 T C 0.639 175.283 174.700 -0.094 0.000 1.131 26 T CA 0.567 62.640 62.100 -0.045 0.000 1.074 26 T CB 0.380 69.237 68.868 -0.018 0.000 0.944 26 T HN 0.054 nan 8.240 nan 0.000 0.516 27 V N 3.598 123.393 119.914 -0.198 0.000 2.361 27 V HA 0.280 4.400 4.120 -0.000 0.000 0.252 27 V C -1.530 174.251 176.094 -0.521 0.000 0.986 27 V CA -1.691 60.348 62.300 -0.435 0.000 1.033 27 V CB 0.975 32.503 31.823 -0.493 0.000 1.282 27 V HN 0.198 nan 8.190 nan 0.000 0.514 28 P HA -0.188 nan 4.420 nan 0.000 0.224 28 P C 0.921 178.171 177.300 -0.083 0.000 1.142 28 P CA 1.492 64.519 63.100 -0.122 0.000 0.778 28 P CB 0.021 31.724 31.700 0.006 0.000 0.764 29 Y N -1.765 118.559 120.300 0.041 0.000 2.462 29 Y HA 0.423 4.972 4.550 -0.000 0.000 0.261 29 Y C 1.188 177.128 175.900 0.066 0.000 1.146 29 Y CA -1.115 57.017 58.100 0.052 0.000 1.283 29 Y CB -1.226 37.261 38.460 0.045 0.000 1.090 29 Y HN -0.164 nan 8.280 nan 0.000 0.526 30 Q N 2.891 122.556 119.800 -0.225 0.000 2.297 30 Q HA 0.398 4.738 4.340 -0.000 0.000 0.267 30 Q C -0.483 175.607 176.000 0.151 0.000 1.006 30 Q CA -0.395 55.394 55.803 -0.024 0.000 0.896 30 Q CB 1.078 29.693 28.738 -0.204 0.000 1.186 30 Q HN 0.357 nan 8.270 nan 0.000 0.392 31 V N 1.035 121.073 119.914 0.205 0.000 2.815 31 V HA 0.790 4.910 4.120 -0.000 0.000 0.314 31 V C -0.550 175.670 176.094 0.211 0.000 1.064 31 V CA -0.843 61.563 62.300 0.177 0.000 0.952 31 V CB 2.063 33.944 31.823 0.097 0.000 1.020 31 V HN 0.688 nan 8.190 nan 0.000 0.439 32 S N 3.633 119.353 115.700 0.034 0.000 2.433 32 S HA 0.629 5.098 4.470 -0.000 0.000 0.310 32 S C -0.514 173.962 174.600 -0.207 0.000 1.097 32 S CA -0.716 57.425 58.200 -0.097 0.000 1.103 32 S CB 0.349 63.212 63.200 -0.560 0.000 0.992 32 S HN 0.755 nan 8.310 nan 0.000 0.469 33 L N 5.967 126.973 121.223 -0.361 0.000 2.325 33 L HA 0.386 4.726 4.340 -0.000 0.000 0.284 33 L C 0.835 177.228 176.870 -0.796 0.000 1.089 33 L CA -0.375 54.068 54.840 -0.661 0.000 0.836 33 L CB 0.220 41.661 42.059 -1.030 0.000 1.184 33 L HN 0.671 nan 8.230 nan 0.000 0.444 38 G N 0.651 109.405 108.800 -0.076 0.000 2.157 38 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.248 38 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.248 38 G C -0.168 174.868 174.900 0.226 0.000 0.979 38 G CA 0.802 45.948 45.100 0.077 0.000 0.650 38 G HN 2.206 nan 8.290 nan 0.000 0.529 39 Y N -3.224 117.051 120.300 -0.041 0.000 2.717 39 Y HA 0.621 5.171 4.550 -0.000 0.000 0.345 39 Y C -0.683 175.227 175.900 0.017 0.000 1.187 39 Y CA -1.553 56.528 58.100 -0.032 0.000 1.128 39 Y CB 0.027 38.462 38.460 -0.041 0.000 1.360 39 Y HN 0.541 nan 8.280 nan 0.000 0.467 40 H N 3.233 122.244 119.070 -0.099 0.000 2.819 40 H HA 0.384 4.940 4.556 -0.000 0.000 0.303 40 H C -0.011 175.284 175.328 -0.055 0.000 1.058 40 H CA 0.008 55.928 56.048 -0.214 0.000 1.471 40 H CB 0.508 30.125 29.762 -0.242 0.000 1.480 40 H HN 0.650 nan 8.280 nan 0.000 0.517 41 F N 1.266 120.763 119.950 -0.755 0.000 2.592 41 F HA 0.395 4.922 4.527 -0.000 0.000 0.280 41 F C 0.003 175.511 175.800 -0.487 0.000 1.083 41 F CA -0.575 57.133 58.000 -0.486 0.000 1.365 41 F CB 0.028 38.800 39.000 -0.379 0.000 1.100 41 F HN 0.429 nan 8.300 nan 0.000 0.633 42 c N 0.460 118.377 118.600 -1.138 0.000 3.285 42 c HA 0.853 5.423 4.570 -0.000 0.000 0.320 42 c C 0.570 174.443 174.090 -0.362 0.000 1.411 42 c CA -0.342 55.633 56.329 -0.591 0.000 1.429 42 c CB 1.246 43.481 42.510 -0.458 0.000 1.812 42 c HN 0.678 nan 8.230 nan 0.000 0.454 43 G N -0.568 108.212 108.800 -0.034 0.000 2.597 43 G HA2 0.818 4.777 3.960 -0.000 0.000 0.317 43 G HA3 0.818 4.777 3.960 -0.000 0.000 0.317 43 G C -0.583 174.351 174.900 0.057 0.000 1.230 43 G CA 0.109 45.303 45.100 0.156 0.000 0.996 43 G HN 1.333 nan 8.290 nan 0.000 0.490 44 G N -1.367 107.503 108.800 0.118 0.000 2.600 44 G HA2 0.673 4.633 3.960 -0.000 0.000 0.293 44 G HA3 0.673 4.633 3.960 -0.000 0.000 0.293 44 G C -1.014 173.982 174.900 0.159 0.000 1.408 44 G CA 0.216 45.377 45.100 0.101 0.000 0.782 44 G HN 1.500 nan 8.290 nan 0.000 0.482 45 S N -0.969 114.831 115.700 0.167 0.000 2.548 45 S HA 0.634 5.104 4.470 -0.000 0.000 0.276 45 S C -1.195 173.519 174.600 0.190 0.000 1.129 45 S CA -0.679 57.660 58.200 0.231 0.000 0.931 45 S CB 1.958 65.306 63.200 0.246 0.000 1.068 45 S HN 1.026 nan 8.310 nan 0.000 0.480 46 L N 3.701 125.050 121.223 0.210 0.000 2.319 46 L HA 0.501 4.841 4.340 -0.000 0.000 0.280 46 L C 0.816 177.780 176.870 0.156 0.000 1.099 46 L CA -0.313 54.631 54.840 0.173 0.000 0.828 46 L CB 0.434 42.590 42.059 0.160 0.000 1.150 46 L HN 0.881 nan 8.230 nan 0.000 0.442 47 I N 1.005 121.661 120.570 0.143 0.000 3.854 47 I HA 0.376 4.546 4.170 -0.000 0.000 0.312 47 I C -0.104 176.073 176.117 0.100 0.000 1.273 47 I CA -0.039 61.321 61.300 0.100 0.000 1.298 47 I CB -0.043 38.004 38.000 0.078 0.000 1.071 47 I HN 0.703 nan 8.210 nan 0.000 0.428 48 N N -0.164 118.620 118.700 0.141 0.000 3.179 48 N HA 0.079 4.819 4.740 -0.000 0.000 0.250 48 N C 0.407 176.000 175.510 0.139 0.000 1.507 48 N CA -0.049 53.080 53.050 0.132 0.000 0.883 48 N CB 0.656 39.224 38.487 0.136 0.000 1.435 48 N HN -0.081 nan 8.380 nan 0.000 0.532 49 S N -1.452 114.315 115.700 0.112 0.000 2.440 49 S HA -0.231 4.239 4.470 -0.000 0.000 0.238 49 S C 1.056 175.694 174.600 0.063 0.000 1.010 49 S CA 1.771 60.020 58.200 0.081 0.000 0.972 49 S CB -0.340 62.897 63.200 0.062 0.000 0.774 49 S HN 0.737 nan 8.310 nan 0.000 0.501 50 Q N -1.308 118.547 119.800 0.091 0.000 2.127 50 Q HA 0.351 4.691 4.340 -0.000 0.000 0.222 50 Q C -1.302 174.578 176.000 -0.200 0.000 0.794 50 Q CA -0.517 55.253 55.803 -0.054 0.000 1.010 50 Q CB 0.673 29.363 28.738 -0.081 0.000 1.170 50 Q HN 0.647 nan 8.270 nan 0.000 0.479 51 W N -0.170 121.139 121.300 0.015 0.000 2.998 51 W HA 0.620 5.280 4.660 -0.000 0.000 0.335 51 W C -1.070 175.465 176.519 0.027 0.000 1.110 51 W CA -0.709 56.643 57.345 0.013 0.000 1.230 51 W CB 1.778 31.236 29.460 -0.004 0.000 1.405 51 W HN -0.297 nan 8.180 nan 0.000 0.493 52 V N 3.226 123.323 119.914 0.304 0.000 2.769 52 V HA 0.617 4.736 4.120 -0.000 0.000 0.312 52 V C -0.708 175.517 176.094 0.217 0.000 1.061 52 V CA -1.117 61.304 62.300 0.203 0.000 0.931 52 V CB 1.980 33.873 31.823 0.117 0.000 1.010 52 V HN 0.264 nan 8.190 nan 0.000 0.433 53 V N 2.745 122.759 119.914 0.167 0.000 2.513 53 V HA 0.810 4.930 4.120 -0.000 0.000 0.299 53 V C 0.015 176.178 176.094 0.114 0.000 1.035 53 V CA 0.037 62.426 62.300 0.149 0.000 0.889 53 V CB 1.760 33.662 31.823 0.132 0.000 0.988 53 V HN 0.976 nan 8.190 nan 0.000 0.440 54 S N 2.643 118.398 115.700 0.092 0.000 2.790 54 S HA 0.862 5.332 4.470 -0.000 0.000 0.292 54 S C -0.767 173.835 174.600 0.002 0.000 1.197 54 S CA 0.109 58.333 58.200 0.040 0.000 0.851 54 S CB 1.691 64.897 63.200 0.009 0.000 1.217 54 S HN 1.191 nan 8.310 nan 0.000 0.526 55 A N 0.707 123.483 122.820 -0.074 0.000 2.327 55 A HA 0.735 5.055 4.320 -0.000 0.000 0.283 55 A C 1.206 178.664 177.584 -0.210 0.000 1.127 55 A CA 0.181 52.134 52.037 -0.141 0.000 0.810 55 A CB 0.344 19.199 19.000 -0.241 0.000 1.066 55 A HN 1.409 nan 8.150 nan 0.000 0.492 56 A N 1.126 123.775 122.820 -0.285 0.000 2.019 56 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 56 A C 1.660 178.955 177.584 -0.482 0.000 1.164 56 A CA 1.694 53.438 52.037 -0.488 0.000 0.644 56 A CB -0.881 17.537 19.000 -0.970 0.000 0.805 56 A HN 1.068 nan 8.150 nan 0.000 0.449 57 H N -2.564 116.291 119.070 -0.359 0.000 2.553 57 H HA 0.087 4.643 4.556 -0.000 0.000 0.269 57 H C 1.105 176.469 175.328 0.060 0.000 1.011 57 H CA 0.945 56.954 56.048 -0.064 0.000 1.150 57 H CB -0.533 29.283 29.762 0.091 0.000 1.339 57 H HN 0.389 nan 8.280 nan 0.000 0.604 58 c N 0.409 118.881 118.600 -0.213 0.000 2.799 58 c HA 0.097 4.666 4.570 -0.000 0.000 0.267 58 c C 0.858 175.032 174.090 0.139 0.000 1.257 58 c CA -0.607 55.705 56.329 -0.029 0.000 1.702 58 c CB -1.533 40.916 42.510 -0.102 0.000 1.934 58 c HN 0.607 nan 8.230 nan 0.000 0.594 59 Y N 4.362 124.661 120.300 -0.003 0.000 2.712 59 Y HA 0.300 4.849 4.550 -0.000 0.000 0.333 59 Y C 0.502 176.386 175.900 -0.026 0.000 1.225 59 Y CA 0.748 58.853 58.100 0.009 0.000 1.499 59 Y CB 0.081 38.534 38.460 -0.012 0.000 1.288 59 Y HN 0.452 nan 8.280 nan 0.000 0.575 60 K N 2.298 121.962 120.400 -1.227 0.000 2.685 60 K HA 0.453 4.773 4.320 -0.000 0.000 0.290 60 K C -1.398 174.682 176.600 -0.867 0.000 1.018 60 K CA -0.966 54.752 56.287 -0.948 0.000 0.860 60 K CB 0.594 32.724 32.500 -0.618 0.000 1.498 60 K HN 0.463 nan 8.250 nan 0.000 0.390 61 S N -0.297 115.105 115.700 -0.497 0.000 2.614 61 S HA 0.497 4.967 4.470 -0.000 0.000 0.265 61 S C 0.554 175.023 174.600 -0.217 0.000 1.303 61 S CA 0.461 58.496 58.200 -0.274 0.000 1.000 61 S CB 0.821 63.941 63.200 -0.132 0.000 0.935 61 S HN 1.133 nan 8.310 nan 0.000 0.551 62 G N 1.208 109.928 108.800 -0.134 0.000 2.359 62 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.298 62 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.298 62 G C -0.237 174.599 174.900 -0.106 0.000 1.030 62 G CA -0.164 44.874 45.100 -0.104 0.000 1.149 62 G HN 0.600 nan 8.290 nan 0.000 0.512 63 I N 0.094 120.614 120.570 -0.082 0.000 2.342 63 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 63 I C 0.633 176.722 176.117 -0.047 0.000 1.010 63 I CA -0.249 61.040 61.300 -0.018 0.000 1.308 63 I CB 1.504 39.521 38.000 0.029 0.000 1.400 63 I HN 0.363 nan 8.210 nan 0.000 0.488 64 Q N 5.891 125.648 119.800 -0.072 0.000 2.316 64 Q HA 0.463 4.803 4.340 -0.000 0.000 0.264 64 Q C -1.530 174.381 176.000 -0.148 0.000 0.987 64 Q CA -0.749 54.983 55.803 -0.119 0.000 0.852 64 Q CB 2.096 30.727 28.738 -0.178 0.000 1.287 64 Q HN 0.459 nan 8.270 nan 0.000 0.448 65 V N 5.399 125.248 119.914 -0.108 0.000 2.364 65 V HA 0.398 4.518 4.120 -0.000 0.000 0.272 65 V C -0.184 175.869 176.094 -0.067 0.000 1.036 65 V CA -0.574 61.671 62.300 -0.091 0.000 0.880 65 V CB 0.960 32.758 31.823 -0.043 0.000 0.991 65 V HN 0.683 nan 8.190 nan 0.000 0.460 66 R N 5.653 126.090 120.500 -0.105 0.000 2.239 66 R HA 0.590 4.930 4.340 -0.000 0.000 0.332 66 R C -1.182 175.154 176.300 0.061 0.000 0.988 66 R CA -0.568 55.522 56.100 -0.017 0.000 0.859 66 R CB 1.087 31.253 30.300 -0.223 0.000 1.148 66 R HN 0.440 nan 8.270 nan 0.000 0.482 70 E N 0.194 120.489 120.200 0.158 0.000 2.283 70 E HA 0.482 4.832 4.350 -0.000 0.000 0.267 70 E C 0.040 176.829 176.600 0.316 0.000 1.045 70 E CA -0.288 56.226 56.400 0.191 0.000 0.884 70 E CB 2.603 32.347 29.700 0.074 0.000 1.106 70 E HN 0.172 nan 8.360 nan 0.000 0.408 71 D N -0.007 120.558 120.400 0.276 0.000 2.887 71 D HA -0.061 4.578 4.640 -0.000 0.000 0.162 71 D C -0.311 176.193 176.300 0.340 0.000 1.495 71 D CA -0.147 54.021 54.000 0.279 0.000 1.531 71 D CB 0.187 41.063 40.800 0.126 0.000 1.459 71 D HN 0.227 nan 8.370 nan 0.000 0.256 72 N N 1.362 120.165 118.700 0.172 0.000 2.406 72 N HA 0.116 4.856 4.740 -0.000 0.000 0.251 72 N C 1.289 176.814 175.510 0.025 0.000 1.069 72 N CA -0.082 53.039 53.050 0.120 0.000 0.947 72 N CB 0.610 39.142 38.487 0.075 0.000 1.111 72 N HN 0.466 nan 8.380 nan 0.000 0.497 73 I N 0.471 120.983 120.570 -0.097 0.000 2.830 73 I HA -0.022 4.148 4.170 -0.000 0.000 0.263 73 I C 0.658 176.704 176.117 -0.119 0.000 1.230 73 I CA 0.560 61.700 61.300 -0.267 0.000 1.480 73 I CB -0.067 37.548 38.000 -0.641 0.000 1.095 73 I HN 0.192 nan 8.210 nan 0.000 0.455 74 N N 1.366 120.040 118.700 -0.044 0.000 2.368 74 N HA 0.139 4.879 4.740 -0.000 0.000 0.176 74 N C 0.515 176.034 175.510 0.015 0.000 1.021 74 N CA 0.608 53.653 53.050 -0.009 0.000 0.888 74 N CB 0.527 39.019 38.487 0.010 0.000 0.995 74 N HN 0.216 nan 8.380 nan 0.000 0.437 75 V N 1.196 121.123 119.914 0.023 0.000 2.667 75 V HA 0.337 4.457 4.120 -0.000 0.000 0.308 75 V C 0.045 176.159 176.094 0.034 0.000 1.048 75 V CA -0.875 61.442 62.300 0.028 0.000 0.928 75 V CB 2.728 34.566 31.823 0.025 0.000 1.004 75 V HN -0.248 nan 8.190 nan 0.000 0.444 76 V N 3.923 123.851 119.914 0.024 0.000 2.385 76 V HA 0.312 4.432 4.120 -0.000 0.000 0.269 76 V C 0.706 176.794 176.094 -0.011 0.000 1.043 76 V CA -0.091 62.209 62.300 -0.001 0.000 0.906 76 V CB 1.006 32.810 31.823 -0.032 0.000 0.995 76 V HN 1.093 nan 8.190 nan 0.000 0.467 77 E N 4.041 124.234 120.200 -0.011 0.000 2.968 77 E HA 0.502 4.852 4.350 -0.000 0.000 0.202 77 E C 0.441 177.031 176.600 -0.016 0.000 0.979 77 E CA -0.031 56.364 56.400 -0.007 0.000 1.192 77 E CB 0.949 30.655 29.700 0.010 0.000 1.059 77 E HN 0.900 nan 8.360 nan 0.000 0.470 78 G N 1.609 110.386 108.800 -0.039 0.000 2.721 78 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.686 78 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.686 78 G C 0.140 175.018 174.900 -0.036 0.000 1.236 78 G CA -0.325 44.749 45.100 -0.043 0.000 0.786 78 G HN 0.184 nan 8.290 nan 0.000 0.616 79 N N -1.276 117.397 118.700 -0.045 0.000 2.962 79 N HA -0.147 4.593 4.740 -0.000 0.000 0.206 79 N C 0.565 176.054 175.510 -0.034 0.000 0.907 79 N CA 2.077 55.109 53.050 -0.029 0.000 1.029 79 N CB -0.852 37.632 38.487 -0.005 0.000 1.009 79 N HN 0.945 nan 8.380 nan 0.000 0.587 80 E N 1.296 121.452 120.200 -0.073 0.000 2.390 80 E HA 0.297 4.646 4.350 -0.000 0.000 0.261 80 E C 0.123 176.641 176.600 -0.137 0.000 1.076 80 E CA 0.523 56.873 56.400 -0.083 0.000 0.905 80 E CB 0.571 30.163 29.700 -0.181 0.000 0.984 80 E HN 0.111 nan 8.360 nan 0.000 0.427 81 Q N 1.659 121.449 119.800 -0.017 0.000 2.269 81 Q HA 0.321 4.661 4.340 -0.000 0.000 0.263 81 Q C -1.343 174.800 176.000 0.238 0.000 0.983 81 Q CA -0.587 55.221 55.803 0.008 0.000 0.777 81 Q CB 1.255 30.011 28.738 0.031 0.000 1.273 81 Q HN 0.364 nan 8.270 nan 0.000 0.440 82 F N 3.691 123.621 119.950 -0.033 0.000 2.385 82 F HA 0.539 5.066 4.527 -0.000 0.000 0.360 82 F C 0.135 175.912 175.800 -0.039 0.000 1.122 82 F CA -1.094 56.881 58.000 -0.041 0.000 1.090 82 F CB 0.615 39.590 39.000 -0.042 0.000 1.150 82 F HN 0.338 nan 8.300 nan 0.000 0.472 83 I N 1.901 122.547 120.570 0.127 0.000 2.582 83 I HA 0.317 4.486 4.170 -0.000 0.000 0.292 83 I C -0.160 175.954 176.117 -0.005 0.000 1.066 83 I CA -0.675 60.652 61.300 0.044 0.000 1.053 83 I CB 2.328 40.338 38.000 0.017 0.000 1.241 83 I HN 0.273 nan 8.210 nan 0.000 0.421 84 S N 3.229 118.917 115.700 -0.019 0.000 2.586 84 S HA 0.544 5.014 4.470 -0.000 0.000 0.274 84 S C 0.252 174.817 174.600 -0.058 0.000 1.281 84 S CA -0.643 57.532 58.200 -0.041 0.000 1.035 84 S CB 1.583 64.763 63.200 -0.035 0.000 0.962 84 S HN 0.705 nan 8.310 nan 0.000 0.512 85 A N 1.862 124.646 122.820 -0.060 0.000 2.492 85 A HA 0.284 4.604 4.320 -0.000 0.000 0.254 85 A C 1.210 178.752 177.584 -0.070 0.000 1.091 85 A CA -0.246 51.750 52.037 -0.068 0.000 0.768 85 A CB 0.129 19.104 19.000 -0.041 0.000 1.028 85 A HN 0.762 nan 8.150 nan 0.000 0.498 86 S N 1.270 116.906 115.700 -0.105 0.000 2.501 86 S HA 0.132 4.602 4.470 -0.000 0.000 0.220 86 S C 0.416 174.977 174.600 -0.065 0.000 0.997 86 S CA 0.923 59.068 58.200 -0.093 0.000 0.919 86 S CB -0.459 62.661 63.200 -0.133 0.000 0.778 86 S HN 0.888 nan 8.310 nan 0.000 0.523 87 K N -0.675 119.688 120.400 -0.061 0.000 2.712 87 K HA 0.255 4.575 4.320 -0.000 0.000 0.274 87 K C -1.803 174.830 176.600 0.054 0.000 1.025 87 K CA -0.666 55.628 56.287 0.011 0.000 0.904 87 K CB 0.467 32.973 32.500 0.009 0.000 1.392 87 K HN -0.104 nan 8.250 nan 0.000 0.392 88 S N 2.734 118.529 115.700 0.159 0.000 2.594 88 S HA 0.420 4.890 4.470 -0.000 0.000 0.322 88 S C -0.125 174.600 174.600 0.209 0.000 1.085 88 S CA -0.777 57.561 58.200 0.229 0.000 1.116 88 S CB 0.189 63.623 63.200 0.389 0.000 0.979 88 S HN 0.469 nan 8.310 nan 0.000 0.465 89 I N 3.706 124.415 120.570 0.233 0.000 2.241 89 I HA 0.179 4.348 4.170 -0.000 0.000 0.294 89 I C -0.044 176.241 176.117 0.279 0.000 1.145 89 I CA -0.421 61.019 61.300 0.232 0.000 1.261 89 I CB 0.253 38.411 38.000 0.264 0.000 1.475 89 I HN 0.256 nan 8.210 nan 0.000 0.533 90 V N 5.311 125.306 119.914 0.134 0.000 2.811 90 V HA -0.046 4.073 4.120 -0.000 0.000 0.302 90 V C 0.913 177.084 176.094 0.129 0.000 1.063 90 V CA -0.303 62.046 62.300 0.081 0.000 1.088 90 V CB 0.741 32.510 31.823 -0.090 0.000 0.982 90 V HN 0.567 nan 8.190 nan 0.000 0.485 91 H N 6.563 125.586 119.070 -0.078 0.000 3.046 91 H HA 0.046 4.602 4.556 -0.000 0.000 0.303 91 H C -1.659 173.604 175.328 -0.108 0.000 1.002 91 H CA -1.205 54.641 56.048 -0.337 0.000 1.460 91 H CB 1.449 30.807 29.762 -0.673 0.000 1.493 91 H HN 0.419 nan 8.280 nan 0.000 0.559 92 P HA -0.143 nan 4.420 nan 0.000 0.217 92 P C 0.678 177.928 177.300 -0.083 0.000 1.148 92 P CA 1.478 64.455 63.100 -0.206 0.000 0.834 92 P CB 0.312 31.875 31.700 -0.229 0.000 0.783 93 S N -2.932 112.765 115.700 -0.004 0.000 2.614 93 S HA 0.080 4.550 4.470 -0.000 0.000 0.230 93 S C 0.203 174.917 174.600 0.191 0.000 0.952 93 S CA -0.524 57.767 58.200 0.152 0.000 0.949 93 S CB -0.877 62.445 63.200 0.204 0.000 0.786 93 S HN 0.132 nan 8.310 nan 0.000 0.478 94 Y N 3.694 124.042 120.300 0.080 0.000 2.497 94 Y HA 0.286 4.836 4.550 -0.000 0.000 0.334 94 Y C 0.109 176.011 175.900 0.003 0.000 1.199 94 Y CA -0.511 57.605 58.100 0.027 0.000 1.425 94 Y CB 0.301 38.769 38.460 0.013 0.000 1.291 94 Y HN 0.095 nan 8.280 nan 0.000 0.562 95 N N 3.597 121.870 118.700 -0.712 0.000 2.491 95 N HA 0.126 4.866 4.740 -0.000 0.000 0.274 95 N C -0.300 174.677 175.510 -0.888 0.000 1.023 95 N CA -0.163 52.508 53.050 -0.631 0.000 0.902 95 N CB 1.720 40.032 38.487 -0.292 0.000 1.267 95 N HN 0.783 nan 8.380 nan 0.000 0.503 96 S N 2.987 118.203 115.700 -0.807 0.000 2.419 96 S HA -0.102 4.368 4.470 -0.000 0.000 0.233 96 S C 1.299 175.726 174.600 -0.289 0.000 1.016 96 S CA 1.188 59.100 58.200 -0.480 0.000 0.974 96 S CB 0.008 63.082 63.200 -0.210 0.000 0.786 96 S HN 0.645 nan 8.310 nan 0.000 0.492 97 N N 0.785 119.321 118.700 -0.275 0.000 2.220 97 N HA -0.048 4.692 4.740 -0.000 0.000 0.182 97 N C 2.086 177.425 175.510 -0.285 0.000 1.023 97 N CA 1.672 54.583 53.050 -0.232 0.000 0.856 97 N CB -0.311 38.068 38.487 -0.179 0.000 0.997 97 N HN 0.559 nan 8.380 nan 0.000 0.429 98 T N -1.698 112.692 114.554 -0.273 0.000 3.035 98 T HA 0.165 4.515 4.350 -0.000 0.000 0.259 98 T C 0.942 175.455 174.700 -0.312 0.000 1.078 98 T CA 0.168 62.101 62.100 -0.277 0.000 1.132 98 T CB -0.075 68.694 68.868 -0.167 0.000 0.900 98 T HN 0.188 nan 8.240 nan 0.000 0.480 99 L N 0.795 121.869 121.223 -0.248 0.000 4.351 99 L HA -0.162 4.177 4.340 -0.000 0.000 0.410 99 L C 0.304 177.226 176.870 0.087 0.000 1.150 99 L CA 0.118 54.919 54.840 -0.064 0.000 0.961 99 L CB -2.190 39.762 42.059 -0.179 0.000 2.130 99 L HN 0.600 nan 8.230 nan 0.000 0.787 100 N N 1.303 120.011 118.700 0.014 0.000 2.530 100 N HA 0.061 4.801 4.740 -0.000 0.000 0.273 100 N C 0.632 176.215 175.510 0.121 0.000 1.173 100 N CA 0.194 53.290 53.050 0.078 0.000 0.967 100 N CB 0.407 38.911 38.487 0.027 0.000 1.109 100 N HN 0.304 nan 8.380 nan 0.000 0.453 101 N N 1.587 120.361 118.700 0.123 0.000 2.776 101 N HA -0.182 4.557 4.740 -0.000 0.000 0.249 101 N C -1.253 174.251 175.510 -0.010 0.000 1.111 101 N CA 0.551 53.589 53.050 -0.020 0.000 0.711 101 N CB -1.087 37.361 38.487 -0.066 0.000 1.065 101 N HN 0.680 nan 8.380 nan 0.000 0.556 102 D N 1.473 121.927 120.400 0.091 0.000 2.498 102 D HA 0.356 4.996 4.640 -0.000 0.000 0.229 102 D C 0.107 176.329 176.300 -0.130 0.000 1.188 102 D CA 0.262 54.302 54.000 0.066 0.000 1.028 102 D CB -0.290 40.648 40.800 0.230 0.000 1.087 102 D HN 0.472 nan 8.370 nan 0.000 0.510 103 I N 2.393 122.811 120.570 -0.254 0.000 2.722 103 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 103 I C -1.929 174.139 176.117 -0.082 0.000 1.267 103 I CA -0.820 60.344 61.300 -0.226 0.000 1.036 103 I CB 1.684 39.379 38.000 -0.508 0.000 1.281 103 I HN 0.149 nan 8.210 nan 0.000 0.423 104 M N 8.014 127.645 119.600 0.052 0.000 2.446 104 M HA 0.570 5.050 4.480 -0.000 0.000 0.294 104 M C -2.216 174.230 176.300 0.245 0.000 1.158 104 M CA -0.642 54.759 55.300 0.169 0.000 0.899 104 M CB 2.261 34.911 32.600 0.084 0.000 1.687 104 M HN 0.532 nan 8.290 nan 0.000 0.455 105 L N 5.166 126.583 121.223 0.323 0.000 2.325 105 L HA 0.622 4.961 4.340 -0.000 0.000 0.278 105 L C -1.057 176.030 176.870 0.361 0.000 1.023 105 L CA -0.772 54.271 54.840 0.339 0.000 0.811 105 L CB 1.968 44.192 42.059 0.275 0.000 1.249 105 L HN 0.712 nan 8.230 nan 0.000 0.431 106 I N 2.884 123.646 120.570 0.320 0.000 2.439 106 I HA 0.243 4.413 4.170 -0.000 0.000 0.285 106 I C -0.308 175.740 176.117 -0.116 0.000 1.021 106 I CA -0.721 60.652 61.300 0.120 0.000 1.091 106 I CB 1.960 40.001 38.000 0.069 0.000 1.242 106 I HN 0.444 nan 8.210 nan 0.000 0.439 107 K N 7.069 127.174 120.400 -0.492 0.000 2.276 107 K HA 0.464 4.784 4.320 -0.000 0.000 0.283 107 K C -0.907 175.386 176.600 -0.511 0.000 1.044 107 K CA -0.126 55.522 56.287 -1.065 0.000 0.944 107 K CB 0.685 32.492 32.500 -1.154 0.000 1.012 107 K HN 0.526 nan 8.250 nan 0.000 0.472 108 L N 4.977 125.926 121.223 -0.458 0.000 2.395 108 L HA 0.206 4.545 4.340 -0.000 0.000 0.269 108 L C 1.525 178.272 176.870 -0.205 0.000 1.133 108 L CA -0.285 54.413 54.840 -0.237 0.000 0.812 108 L CB 1.062 43.026 42.059 -0.160 0.000 1.125 108 L HN 0.842 nan 8.230 nan 0.000 0.452 109 K N 1.434 121.757 120.400 -0.127 0.000 2.097 109 K HA -0.098 4.221 4.320 -0.000 0.000 0.206 109 K C 0.405 176.957 176.600 -0.080 0.000 1.049 109 K CA 1.211 57.441 56.287 -0.095 0.000 0.933 109 K CB 0.257 32.721 32.500 -0.060 0.000 0.717 109 K HN 0.733 nan 8.250 nan 0.000 0.442 110 S N -1.138 114.521 115.700 -0.068 0.000 2.564 110 S HA 0.684 5.154 4.470 -0.000 0.000 0.274 110 S C -0.796 173.776 174.600 -0.046 0.000 1.124 110 S CA -0.909 57.262 58.200 -0.048 0.000 0.869 110 S CB 1.835 65.019 63.200 -0.027 0.000 1.105 110 S HN 0.242 nan 8.310 nan 0.000 0.472 111 A N 1.302 124.103 122.820 -0.031 0.000 2.462 111 A HA 0.670 4.990 4.320 -0.000 0.000 0.243 111 A C 0.739 178.321 177.584 -0.002 0.000 1.076 111 A CA -0.007 52.020 52.037 -0.016 0.000 0.773 111 A CB -0.530 18.471 19.000 0.002 0.000 1.010 111 A HN 1.645 nan 8.150 nan 0.000 0.493 112 A N 2.054 124.879 122.820 0.009 0.000 2.322 112 A HA 0.562 4.882 4.320 -0.000 0.000 0.269 112 A C 0.764 178.360 177.584 0.021 0.000 1.094 112 A CA 0.174 52.222 52.037 0.018 0.000 0.807 112 A CB 0.002 19.021 19.000 0.032 0.000 1.047 112 A HN 1.781 nan 8.150 nan 0.000 0.487 113 S N 1.709 117.420 115.700 0.018 0.000 2.439 113 S HA 0.526 4.996 4.470 -0.000 0.000 0.282 113 S C -0.324 174.291 174.600 0.024 0.000 1.170 113 S CA -0.538 57.672 58.200 0.016 0.000 1.054 113 S CB -0.092 63.112 63.200 0.007 0.000 0.956 113 S HN 0.492 nan 8.310 nan 0.000 0.490 114 L N 4.128 125.368 121.223 0.029 0.000 2.326 114 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 114 L C 0.253 177.140 176.870 0.029 0.000 1.092 114 L CA -0.431 54.430 54.840 0.035 0.000 0.810 114 L CB 0.390 42.475 42.059 0.043 0.000 1.153 114 L HN 0.948 nan 8.230 nan 0.000 0.439 115 N N -1.072 117.646 118.700 0.030 0.000 3.449 115 N HA 0.165 4.905 4.740 -0.000 0.000 0.312 115 N C 0.293 175.820 175.510 0.028 0.000 1.582 115 N CA -0.272 52.792 53.050 0.025 0.000 0.850 115 N CB 0.408 38.905 38.487 0.017 0.000 1.822 115 N HN 0.295 nan 8.380 nan 0.000 0.577 116 S N -1.121 114.593 115.700 0.023 0.000 2.419 116 S HA -0.098 4.371 4.470 -0.000 0.000 0.233 116 S C 1.530 176.144 174.600 0.023 0.000 1.016 116 S CA 0.861 59.075 58.200 0.024 0.000 0.974 116 S CB -0.333 62.879 63.200 0.019 0.000 0.786 116 S HN 0.467 nan 8.310 nan 0.000 0.492 117 R N 0.466 120.978 120.500 0.019 0.000 2.210 117 R HA 0.379 4.719 4.340 -0.000 0.000 0.203 117 R C -0.304 176.008 176.300 0.021 0.000 1.010 117 R CA 0.193 56.303 56.100 0.016 0.000 1.008 117 R CB 0.088 30.395 30.300 0.013 0.000 0.923 117 R HN 0.355 nan 8.270 nan 0.000 0.469 118 V N 0.490 120.423 119.914 0.032 0.000 2.419 118 V HA 0.741 4.860 4.120 -0.000 0.000 0.287 118 V C -0.892 175.239 176.094 0.061 0.000 1.017 118 V CA -0.866 61.461 62.300 0.045 0.000 0.844 118 V CB 1.310 33.159 31.823 0.043 0.000 1.011 118 V HN 0.166 nan 8.190 nan 0.000 0.429 119 A N 3.490 126.361 122.820 0.085 0.000 2.498 119 A HA 0.935 5.255 4.320 -0.000 0.000 0.298 119 A C -0.007 177.671 177.584 0.158 0.000 1.075 119 A CA -0.496 51.605 52.037 0.107 0.000 0.714 119 A CB 1.950 21.013 19.000 0.105 0.000 1.299 119 A HN 0.855 nan 8.150 nan 0.000 0.407 120 S N 0.351 116.129 115.700 0.131 0.000 2.632 120 S HA 0.655 5.124 4.470 -0.000 0.000 0.267 120 S C -0.116 174.550 174.600 0.110 0.000 1.276 120 S CA -0.328 57.951 58.200 0.133 0.000 0.998 120 S CB 0.916 64.172 63.200 0.094 0.000 0.953 120 S HN 1.045 nan 8.310 nan 0.000 0.547 121 I N 0.633 121.228 120.570 0.042 0.000 2.648 121 I HA 0.475 4.645 4.170 -0.000 0.000 0.304 121 I C -0.177 175.893 176.117 -0.078 0.000 1.009 121 I CA -0.363 60.863 61.300 -0.124 0.000 1.114 121 I CB 1.972 39.689 38.000 -0.471 0.000 1.293 121 I HN 0.741 nan 8.210 nan 0.000 0.449 122 S N 6.039 121.686 115.700 -0.088 0.000 2.565 122 S HA 0.466 4.936 4.470 -0.000 0.000 0.274 122 S C -0.502 174.068 174.600 -0.050 0.000 1.309 122 S CA -0.479 57.691 58.200 -0.051 0.000 1.043 122 S CB 0.571 63.746 63.200 -0.041 0.000 0.939 122 S HN 0.386 nan 8.310 nan 0.000 0.504 123 L N 5.603 126.811 121.223 -0.025 0.000 2.380 123 L HA 0.351 4.690 4.340 -0.000 0.000 0.273 123 L C -1.660 175.202 176.870 -0.013 0.000 1.138 123 L CA -1.781 53.053 54.840 -0.009 0.000 0.832 123 L CB -0.316 41.744 42.059 0.003 0.000 1.124 123 L HN 0.405 nan 8.230 nan 0.000 0.454 124 P HA 0.149 nan 4.420 nan 0.000 0.272 124 P C -0.581 176.712 177.300 -0.013 0.000 1.230 124 P CA -0.343 62.745 63.100 -0.019 0.000 0.788 124 P CB 0.487 32.172 31.700 -0.023 0.000 0.949 128 c N 1.912 120.476 118.600 -0.061 0.000 2.604 128 c HA 0.856 5.426 4.570 -0.000 0.000 0.396 128 c C 1.504 175.524 174.090 -0.117 0.000 1.282 128 c CA 0.172 56.444 56.329 -0.094 0.000 2.292 128 c CB -0.095 42.361 42.510 -0.090 0.000 2.633 128 c HN 1.124 nan 8.230 nan 0.000 0.620 129 A N 2.414 125.128 122.820 -0.177 0.000 2.287 129 A HA 0.642 4.961 4.320 -0.000 0.000 0.273 129 A C 0.351 177.833 177.584 -0.170 0.000 1.091 129 A CA -0.129 51.801 52.037 -0.178 0.000 0.817 129 A CB 0.235 19.095 19.000 -0.234 0.000 1.069 129 A HN 0.908 nan 8.150 nan 0.000 0.492 133 G N 0.387 109.144 108.800 -0.071 0.000 2.268 133 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.240 133 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.240 133 G C 0.563 175.420 174.900 -0.071 0.000 1.010 133 G CA 0.654 45.713 45.100 -0.068 0.000 0.618 133 G HN 1.832 nan 8.290 nan 0.000 0.516 134 T N 1.970 116.476 114.554 -0.081 0.000 2.867 134 T HA 0.405 4.755 4.350 -0.000 0.000 0.297 134 T C 0.354 175.009 174.700 -0.074 0.000 0.989 134 T CA 0.565 62.618 62.100 -0.079 0.000 1.159 134 T CB 1.397 70.203 68.868 -0.102 0.000 0.928 134 T HN 0.430 nan 8.240 nan 0.000 0.538 135 Q N 1.840 121.609 119.800 -0.052 0.000 2.286 135 Q HA 0.387 4.726 4.340 -0.000 0.000 0.257 135 Q C -0.844 175.139 176.000 -0.028 0.000 0.941 135 Q CA -0.035 55.748 55.803 -0.034 0.000 0.912 135 Q CB 0.336 29.068 28.738 -0.010 0.000 1.192 135 Q HN 0.822 nan 8.270 nan 0.000 0.410 136 c N 2.631 121.219 118.600 -0.021 0.000 2.848 136 c HA 0.695 5.264 4.570 -0.000 0.000 0.317 136 c C -1.105 172.997 174.090 0.020 0.000 1.260 136 c CA -1.049 55.270 56.329 -0.016 0.000 1.656 136 c CB 1.261 43.742 42.510 -0.049 0.000 2.174 136 c HN 0.828 nan 8.230 nan 0.000 0.479 137 L N 2.269 123.512 121.223 0.033 0.000 2.305 137 L HA 0.729 5.068 4.340 -0.000 0.000 0.284 137 L C -0.911 175.986 176.870 0.044 0.000 1.013 137 L CA 0.011 54.888 54.840 0.061 0.000 0.819 137 L CB 0.391 42.505 42.059 0.093 0.000 1.227 137 L HN 0.591 nan 8.230 nan 0.000 0.417 138 I N 4.386 124.971 120.570 0.024 0.000 2.404 138 I HA 0.611 4.780 4.170 -0.000 0.000 0.293 138 I C -0.145 175.955 176.117 -0.028 0.000 0.992 138 I CA -0.277 61.034 61.300 0.018 0.000 1.149 138 I CB 1.889 39.907 38.000 0.031 0.000 1.315 138 I HN 0.756 nan 8.210 nan 0.000 0.446 139 S N 3.467 119.141 115.700 -0.043 0.000 2.632 139 S HA 1.021 5.491 4.470 -0.000 0.000 0.289 139 S C -0.450 174.037 174.600 -0.188 0.000 1.115 139 S CA -0.770 57.326 58.200 -0.173 0.000 0.889 139 S CB 2.466 65.522 63.200 -0.239 0.000 1.116 139 S HN 1.122 nan 8.310 nan 0.000 0.486 140 G N -0.438 108.148 108.800 -0.357 0.000 2.328 140 G HA2 0.343 4.302 3.960 -0.000 0.000 0.299 140 G HA3 0.343 4.302 3.960 -0.000 0.000 0.299 140 G C -1.225 173.454 174.900 -0.369 0.000 1.435 140 G CA -0.878 44.029 45.100 -0.321 0.000 0.865 140 G HN 0.652 nan 8.290 nan 0.000 0.601 141 W N 1.251 122.506 121.300 -0.076 0.000 3.305 141 W HA 0.382 5.042 4.660 -0.000 0.000 0.392 141 W C 1.124 177.701 176.519 0.096 0.000 1.121 141 W CA -0.081 57.191 57.345 -0.122 0.000 1.909 141 W CB 0.744 29.901 29.460 -0.506 0.000 1.065 141 W HN 0.809 nan 8.180 nan 0.000 0.714 142 G N 1.222 110.205 108.800 0.305 0.000 2.651 142 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.260 142 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.260 142 G C 0.082 175.058 174.900 0.125 0.000 1.216 142 G CA -0.447 44.836 45.100 0.304 0.000 0.913 142 G HN -0.030 nan 8.290 nan 0.000 0.535 143 N N -0.698 117.983 118.700 -0.031 0.000 2.292 143 N HA -0.053 4.687 4.740 -0.000 0.000 0.258 143 N C 1.572 176.986 175.510 -0.160 0.000 1.261 143 N CA 0.841 53.681 53.050 -0.350 0.000 0.845 143 N CB 0.840 39.128 38.487 -0.331 0.000 1.064 143 N HN 0.488 nan 8.380 nan 0.000 0.471 144 T N -0.429 114.024 114.554 -0.169 0.000 3.086 144 T HA 0.219 4.569 4.350 -0.000 0.000 0.250 144 T C 0.198 174.855 174.700 -0.073 0.000 1.074 144 T CA 0.182 62.231 62.100 -0.085 0.000 0.988 144 T CB 0.199 69.034 68.868 -0.056 0.000 0.988 144 T HN 0.185 nan 8.240 nan 0.000 0.530 145 K N 1.805 122.146 120.400 -0.098 0.000 2.397 145 K HA 0.457 4.777 4.320 -0.000 0.000 0.253 145 K C 1.003 177.573 176.600 -0.049 0.000 0.932 145 K CA -0.206 56.043 56.287 -0.063 0.000 0.795 145 K CB 2.115 34.579 32.500 -0.060 0.000 1.159 145 K HN 0.214 nan 8.250 nan 0.000 0.424 146 S N 0.525 116.212 115.700 -0.023 0.000 2.355 146 S HA -0.051 4.419 4.470 -0.000 0.000 0.222 146 S C 0.743 175.342 174.600 -0.001 0.000 1.031 146 S CA 0.568 58.764 58.200 -0.006 0.000 0.993 146 S CB 0.007 63.210 63.200 0.005 0.000 0.859 146 S HN 0.383 nan 8.310 nan 0.000 0.453 147 S N 1.966 117.664 115.700 -0.003 0.000 2.921 147 S HA 0.713 5.182 4.470 -0.000 0.000 0.244 147 S C 0.373 174.972 174.600 -0.001 0.000 1.291 147 S CA -0.178 58.024 58.200 0.003 0.000 1.010 147 S CB 0.182 63.386 63.200 0.006 0.000 1.255 147 S HN 1.036 nan 8.310 nan 0.000 0.492 148 G N 1.418 110.218 108.800 -0.001 0.000 2.334 148 G HA2 0.211 4.171 3.960 -0.000 0.000 0.315 148 G HA3 0.211 4.171 3.960 -0.000 0.000 0.315 148 G C -0.784 174.102 174.900 -0.023 0.000 1.284 148 G CA -0.416 44.685 45.100 0.001 0.000 0.985 148 G HN 0.785 nan 8.290 nan 0.000 0.504 149 T N -2.232 112.311 114.554 -0.020 0.000 2.985 149 T HA 0.718 5.068 4.350 -0.000 0.000 0.315 149 T C -0.599 174.028 174.700 -0.122 0.000 1.001 149 T CA -0.055 61.983 62.100 -0.103 0.000 1.016 149 T CB 1.324 70.267 68.868 0.125 0.000 0.993 149 T HN 1.226 nan 8.240 nan 0.000 0.454 150 S N 2.943 118.465 115.700 -0.297 0.000 2.707 150 S HA 0.532 5.002 4.470 -0.000 0.000 0.312 150 S C -1.139 173.298 174.600 -0.272 0.000 1.116 150 S CA -0.778 57.340 58.200 -0.136 0.000 1.078 150 S CB 0.338 63.500 63.200 -0.063 0.000 0.997 150 S HN 0.683 nan 8.310 nan 0.000 0.477 151 Y N 3.277 123.622 120.300 0.074 0.000 2.361 151 Y HA 0.537 5.086 4.550 -0.000 0.000 0.332 151 Y C -1.833 174.122 175.900 0.090 0.000 1.101 151 Y CA -1.999 56.160 58.100 0.098 0.000 1.137 151 Y CB 0.856 39.388 38.460 0.121 0.000 1.207 151 Y HN 0.403 nan 8.280 nan 0.000 0.463 152 P HA 0.249 nan 4.420 nan 0.000 0.282 152 P C -0.756 176.678 177.300 0.224 0.000 1.259 152 P CA -0.416 62.787 63.100 0.172 0.000 0.826 152 P CB 2.112 33.880 31.700 0.113 0.000 1.064 153 D N -0.381 120.122 120.400 0.172 0.000 2.216 153 D HA -0.006 4.634 4.640 -0.000 0.000 0.208 153 D C 0.847 177.302 176.300 0.258 0.000 0.960 153 D CA 0.891 54.987 54.000 0.159 0.000 0.861 153 D CB -0.232 40.628 40.800 0.100 0.000 0.985 153 D HN 0.273 nan 8.370 nan 0.000 0.493 154 V N -0.623 119.423 119.914 0.220 0.000 2.973 154 V HA 0.405 4.524 4.120 -0.000 0.000 0.314 154 V C 0.083 176.200 176.094 0.039 0.000 1.066 154 V CA -1.368 61.060 62.300 0.214 0.000 1.021 154 V CB 1.453 33.328 31.823 0.087 0.000 1.076 154 V HN -0.072 nan 8.190 nan 0.000 0.462 155 L N 3.222 124.321 121.223 -0.208 0.000 2.455 155 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 155 L C 0.219 176.800 176.870 -0.482 0.000 1.174 155 L CA 0.622 54.983 54.840 -0.799 0.000 0.869 155 L CB -0.189 41.377 42.059 -0.822 0.000 1.130 155 L HN 0.737 nan 8.230 nan 0.000 0.474 156 K N 4.187 124.294 120.400 -0.488 0.000 2.123 156 K HA 0.503 4.823 4.320 -0.000 0.000 0.259 156 K C -1.001 175.332 176.600 -0.445 0.000 0.960 156 K CA -0.413 55.649 56.287 -0.376 0.000 0.872 156 K CB 1.629 33.982 32.500 -0.245 0.000 1.079 156 K HN 0.615 nan 8.250 nan 0.000 0.440 157 c N 1.876 120.105 118.600 -0.618 0.000 2.707 157 c HA 0.687 5.256 4.570 -0.000 0.000 0.313 157 c C -0.913 172.838 174.090 -0.566 0.000 1.209 157 c CA -0.797 55.141 56.329 -0.653 0.000 1.635 157 c CB 1.296 43.272 42.510 -0.891 0.000 2.206 157 c HN 0.740 nan 8.230 nan 0.000 0.485 158 L N 2.585 123.703 121.223 -0.175 0.000 2.482 158 L HA 0.628 4.968 4.340 -0.000 0.000 0.263 158 L C -0.992 175.970 176.870 0.154 0.000 0.957 158 L CA -0.258 54.620 54.840 0.063 0.000 0.836 158 L CB 1.476 43.569 42.059 0.058 0.000 1.324 158 L HN 0.540 nan 8.230 nan 0.000 0.406 159 K N 3.118 123.663 120.400 0.242 0.000 2.240 159 K HA 0.900 5.219 4.320 -0.000 0.000 0.271 159 K C -1.177 175.566 176.600 0.239 0.000 1.018 159 K CA 0.147 56.554 56.287 0.201 0.000 0.874 159 K CB 1.544 34.158 32.500 0.190 0.000 1.098 159 K HN 0.755 nan 8.250 nan 0.000 0.458 160 A N 5.199 128.099 122.820 0.134 0.000 2.520 160 A HA 0.665 4.984 4.320 -0.000 0.000 0.298 160 A C -2.835 174.705 177.584 -0.074 0.000 1.051 160 A CA -1.549 50.522 52.037 0.056 0.000 0.690 160 A CB 1.455 20.532 19.000 0.128 0.000 1.281 160 A HN 0.544 nan 8.150 nan 0.000 0.402 161 P HA 0.463 nan 4.420 nan 0.000 0.286 161 P C -0.577 176.661 177.300 -0.103 0.000 1.261 161 P CA -0.282 62.731 63.100 -0.146 0.000 0.821 161 P CB 0.994 32.581 31.700 -0.188 0.000 1.013 162 I N 2.400 122.924 120.570 -0.076 0.000 2.533 162 I HA 0.033 4.203 4.170 -0.000 0.000 0.284 162 I C 0.897 177.000 176.117 -0.023 0.000 1.109 162 I CA -0.319 60.964 61.300 -0.029 0.000 1.412 162 I CB 0.112 38.018 38.000 -0.157 0.000 1.396 162 I HN 0.175 nan 8.210 nan 0.000 0.543 163 L N 5.544 126.790 121.223 0.039 0.000 2.456 163 L HA 0.219 4.559 4.340 -0.000 0.000 0.257 163 L C 0.572 177.455 176.870 0.022 0.000 1.162 163 L CA 0.142 54.991 54.840 0.015 0.000 0.808 163 L CB 1.118 43.195 42.059 0.030 0.000 1.136 163 L HN 0.679 nan 8.230 nan 0.000 0.466 164 S N -0.649 115.054 115.700 0.005 0.000 2.548 164 S HA 0.112 4.582 4.470 -0.000 0.000 0.277 164 S C 0.650 175.266 174.600 0.027 0.000 1.315 164 S CA -0.707 57.497 58.200 0.006 0.000 1.050 164 S CB 0.484 63.681 63.200 -0.004 0.000 0.918 164 S HN 0.570 nan 8.310 nan 0.000 0.497 165 D N 2.429 122.848 120.400 0.033 0.000 2.203 165 D HA -0.161 4.478 4.640 -0.000 0.000 0.199 165 D C 2.136 178.461 176.300 0.042 0.000 0.997 165 D CA 1.894 55.924 54.000 0.050 0.000 0.863 165 D CB -0.314 40.515 40.800 0.047 0.000 0.928 165 D HN 0.784 nan 8.370 nan 0.000 0.458 166 S N 0.162 115.877 115.700 0.025 0.000 2.368 166 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 166 S C 2.192 176.800 174.600 0.013 0.000 1.029 166 S CA 0.945 59.157 58.200 0.019 0.000 0.988 166 S CB -0.264 62.943 63.200 0.010 0.000 0.838 166 S HN 0.032 nan 8.310 nan 0.000 0.462 167 S N 0.667 116.372 115.700 0.007 0.000 2.402 167 S HA -0.071 4.399 4.470 -0.000 0.000 0.229 167 S C 2.104 176.697 174.600 -0.011 0.000 1.021 167 S CA 0.869 59.065 58.200 -0.007 0.000 0.974 167 S CB -0.823 62.370 63.200 -0.011 0.000 0.800 167 S HN 0.739 nan 8.310 nan 0.000 0.484 168 c N 2.306 120.919 118.600 0.023 0.000 2.496 168 c HA 0.016 4.585 4.570 -0.000 0.000 0.281 168 c C 2.452 176.583 174.090 0.068 0.000 1.250 168 c CA 0.851 57.211 56.329 0.052 0.000 1.717 168 c CB -1.005 41.564 42.510 0.097 0.000 2.082 168 c HN 0.515 nan 8.230 nan 0.000 0.472 169 K N 1.092 121.541 120.400 0.080 0.000 2.280 169 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 169 K C 2.087 178.724 176.600 0.062 0.000 1.047 169 K CA 1.670 58.015 56.287 0.098 0.000 0.942 169 K CB -0.170 32.380 32.500 0.084 0.000 0.739 169 K HN 0.746 nan 8.250 nan 0.000 0.457 170 S N 0.705 116.416 115.700 0.017 0.000 2.395 170 S HA -0.019 4.451 4.470 -0.000 0.000 0.225 170 S C 2.269 176.839 174.600 -0.051 0.000 1.027 170 S CA 0.653 58.850 58.200 -0.006 0.000 0.965 170 S CB -0.068 63.124 63.200 -0.014 0.000 0.812 170 S HN 0.280 nan 8.310 nan 0.000 0.482 171 A N 0.520 123.261 122.820 -0.131 0.000 1.929 171 A HA 0.172 4.492 4.320 -0.000 0.000 0.216 171 A C 0.622 177.958 177.584 -0.413 0.000 1.176 171 A CA 0.697 52.531 52.037 -0.339 0.000 0.628 171 A CB -0.538 18.142 19.000 -0.533 0.000 0.816 171 A HN 0.595 nan 8.150 nan 0.000 0.444 172 Y N -0.484 119.853 120.300 0.062 0.000 2.638 172 Y HA 0.351 4.901 4.550 -0.000 0.000 0.367 172 Y C -2.679 173.290 175.900 0.114 0.000 1.001 172 Y CA -3.696 54.478 58.100 0.123 0.000 1.133 172 Y CB -0.221 38.347 38.460 0.181 0.000 1.199 172 Y HN 0.119 nan 8.280 nan 0.000 0.642 173 P HA 0.023 nan 4.420 nan 0.000 0.256 173 P C 1.074 178.452 177.300 0.130 0.000 1.173 173 P CA 1.789 64.964 63.100 0.125 0.000 0.768 173 P CB 0.417 32.166 31.700 0.082 0.000 0.758 174 G N 3.402 112.270 108.800 0.114 0.000 2.189 174 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.267 174 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.267 174 G C 0.891 175.852 174.900 0.102 0.000 0.975 174 G CA 0.238 45.392 45.100 0.089 0.000 0.644 174 G HN 0.560 nan 8.290 nan 0.000 0.537 175 Q N -0.705 119.198 119.800 0.172 0.000 2.384 175 Q HA 0.314 4.654 4.340 -0.000 0.000 0.207 175 Q C 0.718 176.888 176.000 0.283 0.000 0.904 175 Q CA 0.112 56.027 55.803 0.186 0.000 0.933 175 Q CB 0.702 29.589 28.738 0.247 0.000 1.077 175 Q HN 0.518 nan 8.270 nan 0.000 0.522 176 I N 2.535 123.259 120.570 0.256 0.000 2.304 176 I HA 0.126 4.295 4.170 -0.000 0.000 0.291 176 I C 0.801 177.010 176.117 0.154 0.000 1.018 176 I CA 0.068 61.503 61.300 0.225 0.000 1.260 176 I CB 0.648 38.763 38.000 0.191 0.000 1.390 176 I HN 0.043 nan 8.210 nan 0.000 0.475 177 T N 1.474 116.117 114.554 0.149 0.000 2.897 177 T HA 0.241 4.590 4.350 -0.000 0.000 0.278 177 T C 1.225 175.984 174.700 0.098 0.000 0.981 177 T CA -0.312 61.850 62.100 0.104 0.000 0.973 177 T CB 1.203 70.126 68.868 0.092 0.000 1.092 177 T HN 0.571 nan 8.240 nan 0.000 0.543 178 S N -0.344 115.396 115.700 0.067 0.000 2.547 178 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 178 S C 0.832 175.468 174.600 0.060 0.000 0.980 178 S CA 0.472 58.703 58.200 0.053 0.000 0.941 178 S CB -0.918 62.292 63.200 0.017 0.000 0.763 178 S HN 0.764 nan 8.310 nan 0.000 0.532 179 N N 0.417 119.168 118.700 0.086 0.000 2.251 179 N HA 0.399 5.139 4.740 -0.000 0.000 0.217 179 N C -0.489 175.149 175.510 0.213 0.000 1.124 179 N CA 0.017 53.144 53.050 0.128 0.000 0.843 179 N CB 0.310 38.885 38.487 0.146 0.000 1.024 179 N HN 0.412 nan 8.380 nan 0.000 0.501 180 M N 0.676 120.388 119.600 0.187 0.000 2.572 180 M HA 0.490 4.970 4.480 -0.000 0.000 0.299 180 M C -1.508 174.920 176.300 0.215 0.000 1.205 180 M CA -1.084 54.302 55.300 0.143 0.000 0.876 180 M CB 2.232 34.896 32.600 0.107 0.000 1.728 180 M HN -0.038 nan 8.290 nan 0.000 0.458 181 F N -0.727 119.267 119.950 0.074 0.000 2.619 181 F HA 0.763 5.290 4.527 -0.000 0.000 0.308 181 F C -1.568 174.290 175.800 0.097 0.000 1.097 181 F CA -1.260 56.781 58.000 0.069 0.000 0.953 181 F CB 0.678 39.714 39.000 0.060 0.000 1.287 181 F HN 0.493 nan 8.300 nan 0.000 0.446 182 c N 2.541 121.306 118.600 0.275 0.000 2.405 182 c HA 0.911 5.481 4.570 -0.000 0.000 0.365 182 c C 0.211 174.495 174.090 0.323 0.000 1.233 182 c CA 0.010 56.456 56.329 0.196 0.000 2.230 182 c CB 0.449 43.035 42.510 0.126 0.000 2.443 182 c HN 1.061 nan 8.230 nan 0.000 0.556 183 A N 2.622 125.615 122.820 0.289 0.000 2.599 183 A HA 0.629 4.949 4.320 -0.000 0.000 0.281 183 A C -1.410 176.269 177.584 0.158 0.000 1.137 183 A CA -0.368 51.775 52.037 0.175 0.000 0.767 183 A CB 0.224 19.238 19.000 0.024 0.000 1.266 183 A HN 0.761 nan 8.150 nan 0.000 0.420 184 Y N 2.317 122.647 120.300 0.051 0.000 2.313 184 Y HA 0.361 4.911 4.550 -0.000 0.000 0.332 184 Y C 1.121 177.033 175.900 0.020 0.000 1.071 184 Y CA -0.838 57.281 58.100 0.032 0.000 1.169 184 Y CB 1.082 39.559 38.460 0.029 0.000 1.192 184 Y HN 0.538 nan 8.280 nan 0.000 0.487 185 L N 2.208 123.506 121.223 0.124 0.000 2.291 185 L HA -0.116 4.224 4.340 -0.000 0.000 0.214 185 L C 2.225 179.136 176.870 0.068 0.000 1.120 185 L CA 1.184 56.062 54.840 0.063 0.000 0.799 185 L CB -0.694 41.378 42.059 0.022 0.000 0.925 185 L HN 0.739 nan 8.230 nan 0.000 0.446 186 E N 0.081 120.342 120.200 0.102 0.000 2.435 186 E HA 0.071 4.421 4.350 -0.000 0.000 0.195 186 E C 0.778 177.410 176.600 0.053 0.000 1.029 186 E CA 0.715 57.155 56.400 0.067 0.000 0.865 186 E CB -0.102 29.638 29.700 0.067 0.000 0.833 186 E HN 0.230 nan 8.360 nan 0.000 0.510 187 G N 2.019 110.866 108.800 0.077 0.000 3.450 187 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.668 187 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.668 187 G C -0.739 174.161 174.900 -0.001 0.000 0.941 187 G CA 0.021 45.150 45.100 0.049 0.000 0.766 187 G HN 0.257 nan 8.290 nan 0.000 0.451 188 K N 0.500 120.853 120.400 -0.079 0.000 7.036 188 K HA -0.008 4.312 4.320 -0.000 0.000 0.759 188 K C -0.510 176.137 176.600 0.079 0.000 2.417 188 K CA 1.390 57.636 56.287 -0.069 0.000 1.750 188 K CB -0.217 32.093 32.500 -0.315 0.000 1.984 188 K HN 1.105 nan 8.250 nan 0.000 0.300 189 D N 0.137 120.589 120.400 0.086 0.000 2.742 189 D HA 0.252 4.892 4.640 -0.000 0.000 0.262 189 D C -1.002 175.362 176.300 0.107 0.000 1.240 189 D CA 0.127 54.204 54.000 0.130 0.000 0.752 189 D CB 1.383 42.245 40.800 0.104 0.000 1.290 189 D HN 0.327 nan 8.370 nan 0.000 0.420 190 S N -0.191 115.592 115.700 0.139 0.000 2.632 190 S HA 0.749 5.219 4.470 -0.000 0.000 0.267 190 S C 0.133 174.777 174.600 0.073 0.000 1.276 190 S CA -0.432 57.840 58.200 0.119 0.000 0.998 190 S CB 1.442 64.750 63.200 0.180 0.000 0.953 190 S HN 0.694 nan 8.310 nan 0.000 0.547 191 c N 0.021 118.667 118.600 0.076 0.000 3.292 191 c HA 0.528 5.098 4.570 -0.000 0.000 0.369 191 c C -1.297 172.861 174.090 0.112 0.000 1.664 191 c CA -0.516 55.854 56.329 0.069 0.000 1.204 191 c CB 0.795 43.327 42.510 0.037 0.000 1.978 191 c HN 1.011 nan 8.230 nan 0.000 0.435 192 Q N 0.699 120.574 119.800 0.125 0.000 2.283 192 Q HA 0.412 4.752 4.340 -0.000 0.000 0.301 192 Q C 0.970 177.136 176.000 0.277 0.000 1.063 192 Q CA 2.169 58.089 55.803 0.195 0.000 0.952 192 Q CB 0.143 29.005 28.738 0.207 0.000 1.166 192 Q HN 1.498 nan 8.270 nan 0.000 0.381 193 G N 2.542 111.510 108.800 0.280 0.000 2.259 193 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 193 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 193 G C 0.547 175.655 174.900 0.346 0.000 1.001 193 G CA 0.118 45.421 45.100 0.338 0.000 0.627 193 G HN 0.620 nan 8.290 nan 0.000 0.501 194 D N 1.076 121.629 120.400 0.255 0.000 2.333 194 D HA 0.205 4.845 4.640 -0.000 0.000 0.208 194 D C 1.435 177.838 176.300 0.171 0.000 0.984 194 D CA 0.710 54.836 54.000 0.210 0.000 0.873 194 D CB 0.130 41.024 40.800 0.157 0.000 0.935 194 D HN 0.352 nan 8.370 nan 0.000 0.521 195 S N -0.716 115.081 115.700 0.161 0.000 2.558 195 S HA 0.257 4.726 4.470 -0.000 0.000 0.287 195 S C 1.581 176.204 174.600 0.039 0.000 1.321 195 S CA 0.905 59.185 58.200 0.133 0.000 1.048 195 S CB 0.875 64.197 63.200 0.203 0.000 0.844 195 S HN 0.477 nan 8.310 nan 0.000 0.512 196 G N 2.004 110.818 108.800 0.023 0.000 2.267 196 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.257 196 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.257 196 G C 0.507 175.457 174.900 0.083 0.000 0.998 196 G CA 0.190 45.295 45.100 0.008 0.000 0.620 196 G HN 1.166 nan 8.290 nan 0.000 0.529 197 G N 1.148 110.021 108.800 0.122 0.000 2.699 197 G HA2 0.504 4.464 3.960 -0.000 0.000 0.246 197 G HA3 0.504 4.464 3.960 -0.000 0.000 0.246 197 G C -1.721 173.279 174.900 0.165 0.000 1.219 197 G CA 0.095 45.284 45.100 0.148 0.000 0.866 197 G HN 0.446 nan 8.290 nan 0.000 0.572 198 P HA 0.370 nan 4.420 nan 0.000 0.284 198 P C -0.913 176.464 177.300 0.128 0.000 1.258 198 P CA -0.510 62.693 63.100 0.171 0.000 0.824 198 P CB 2.059 33.917 31.700 0.263 0.000 1.038 199 V N 3.104 123.065 119.914 0.079 0.000 2.357 199 V HA 0.195 4.315 4.120 -0.000 0.000 0.281 199 V C 0.118 176.217 176.094 0.008 0.000 1.015 199 V CA -0.634 61.670 62.300 0.007 0.000 0.827 199 V CB 1.755 33.539 31.823 -0.064 0.000 1.018 199 V HN 0.266 nan 8.190 nan 0.000 0.432 200 V N 3.921 123.832 119.914 -0.005 0.000 2.398 200 V HA 0.474 4.593 4.120 -0.000 0.000 0.286 200 V C -0.165 175.906 176.094 -0.039 0.000 1.026 200 V CA -0.357 61.909 62.300 -0.057 0.000 0.868 200 V CB 1.658 33.414 31.823 -0.112 0.000 0.982 200 V HN 0.955 nan 8.190 nan 0.000 0.443 201 c N 2.777 121.341 118.600 -0.060 0.000 2.346 201 c HA 0.548 5.118 4.570 -0.000 0.000 0.326 201 c C 0.882 174.940 174.090 -0.054 0.000 1.224 201 c CA -0.807 55.488 56.329 -0.057 0.000 1.408 201 c CB 0.239 42.697 42.510 -0.086 0.000 2.089 201 c HN 1.030 nan 8.230 nan 0.000 0.456 202 S N 1.295 116.974 115.700 -0.036 0.000 3.641 202 S HA -0.120 4.350 4.470 -0.000 0.000 0.346 202 S C 1.204 175.783 174.600 -0.035 0.000 1.074 202 S CA 1.588 59.770 58.200 -0.031 0.000 1.026 202 S CB -1.536 61.642 63.200 -0.036 0.000 0.908 202 S HN 2.483 nan 8.310 nan 0.000 0.479 203 G N -0.763 108.013 108.800 -0.039 0.000 2.155 203 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 203 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 203 G C 0.001 174.850 174.900 -0.086 0.000 0.983 203 G CA 0.936 46.003 45.100 -0.054 0.000 0.676 203 G HN 0.570 nan 8.290 nan 0.000 0.528 210 Q N 2.005 121.811 119.800 0.009 0.000 2.391 210 Q HA 0.649 4.989 4.340 -0.000 0.000 0.211 210 Q C 0.521 176.658 176.000 0.228 0.000 0.908 210 Q CA 1.041 56.861 55.803 0.028 0.000 0.920 210 Q CB 1.017 29.691 28.738 -0.108 0.000 1.056 210 Q HN 0.822 nan 8.270 nan 0.000 0.523 211 G N -0.846 108.123 108.800 0.281 0.000 2.690 211 G HA2 0.625 4.585 3.960 -0.000 0.000 0.291 211 G HA3 0.625 4.585 3.960 -0.000 0.000 0.291 211 G C -1.559 173.486 174.900 0.242 0.000 1.403 211 G CA -0.676 44.667 45.100 0.406 0.000 0.864 211 G HN 0.067 nan 8.290 nan 0.000 0.480 212 I N 0.948 121.663 120.570 0.241 0.000 2.447 212 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 212 I C 0.030 176.299 176.117 0.254 0.000 1.023 212 I CA -1.020 60.401 61.300 0.201 0.000 1.083 212 I CB 2.246 40.323 38.000 0.128 0.000 1.245 212 I HN 0.149 nan 8.210 nan 0.000 0.434 213 V N 5.435 125.520 119.914 0.285 0.000 2.509 213 V HA -0.037 4.083 4.120 -0.000 0.000 0.297 213 V C 0.766 176.897 176.094 0.062 0.000 1.014 213 V CA 0.747 63.154 62.300 0.178 0.000 1.127 213 V CB 0.634 32.575 31.823 0.196 0.000 0.925 213 V HN 0.969 nan 8.190 nan 0.000 0.480 214 S N 5.232 120.861 115.700 -0.118 0.000 3.128 214 S HA 0.404 4.874 4.470 -0.000 0.000 0.171 214 S C 0.066 174.712 174.600 0.075 0.000 0.707 214 S CA -0.160 58.097 58.200 0.095 0.000 0.851 214 S CB 0.501 63.755 63.200 0.089 0.000 0.872 214 S HN 0.852 nan 8.310 nan 0.000 0.724 215 W N 0.790 121.926 121.300 -0.274 0.000 3.349 215 W HA 0.744 5.403 4.660 -0.000 0.000 0.325 215 W C -0.264 176.073 176.519 -0.302 0.000 1.198 215 W CA -0.512 56.667 57.345 -0.277 0.000 0.985 215 W CB 0.306 29.598 29.460 -0.281 0.000 1.556 215 W HN 0.780 nan 8.180 nan 0.000 0.610 216 G N 0.185 109.052 108.800 0.112 0.000 2.361 216 G HA2 0.339 4.299 3.960 -0.000 0.000 0.299 216 G HA3 0.339 4.299 3.960 -0.000 0.000 0.299 216 G C -1.877 173.130 174.900 0.179 0.000 1.544 216 G CA -0.446 44.614 45.100 -0.067 0.000 0.860 216 G HN 0.627 nan 8.290 nan 0.000 0.610 220 c N 0.849 119.485 118.600 0.059 0.000 3.236 220 c HA 0.771 5.340 4.570 -0.000 0.000 0.208 220 c C -0.630 173.487 174.090 0.046 0.000 1.879 220 c CA -0.598 55.761 56.329 0.050 0.000 1.262 220 c CB -0.570 41.961 42.510 0.036 0.000 2.186 220 c HN 0.607 nan 8.230 nan 0.000 0.552 221 Q N 0.384 120.215 119.800 0.053 0.000 2.898 221 Q HA 0.113 4.453 4.340 -0.000 0.000 0.228 221 Q C -1.069 174.954 176.000 0.038 0.000 1.012 221 Q CA -0.311 55.518 55.803 0.044 0.000 0.972 221 Q CB 0.870 29.639 28.738 0.052 0.000 2.038 221 Q HN 0.600 nan 8.270 nan 0.000 0.497 222 K N 1.449 121.865 120.400 0.026 0.000 2.447 222 K HA 0.083 4.403 4.320 -0.000 0.000 0.281 222 K C -0.111 176.487 176.600 -0.003 0.000 1.031 222 K CA 1.168 57.467 56.287 0.019 0.000 1.019 222 K CB -0.048 32.461 32.500 0.014 0.000 0.918 222 K HN 0.695 nan 8.250 nan 0.000 0.476 223 N N 2.025 120.717 118.700 -0.015 0.000 2.878 223 N HA -0.145 4.594 4.740 -0.000 0.000 0.247 223 N C -1.192 174.233 175.510 -0.141 0.000 1.021 223 N CA 0.721 53.731 53.050 -0.066 0.000 0.873 223 N CB -0.388 38.059 38.487 -0.066 0.000 1.128 223 N HN 0.520 nan 8.380 nan 0.000 0.571 224 K N 0.354 120.707 120.400 -0.077 0.000 2.682 224 K HA 0.284 4.604 4.320 -0.000 0.000 0.189 224 K C -2.430 174.203 176.600 0.054 0.000 1.062 224 K CA -1.350 54.896 56.287 -0.070 0.000 0.997 224 K CB 1.040 33.579 32.500 0.064 0.000 1.405 224 K HN 0.196 nan 8.250 nan 0.000 0.588 225 P HA -0.007 nan 4.420 nan 0.000 0.271 225 P C 0.399 177.761 177.300 0.104 0.000 1.244 225 P CA -0.128 63.028 63.100 0.093 0.000 0.793 225 P CB 0.765 32.506 31.700 0.069 0.000 0.984 226 G N -0.370 108.476 108.800 0.077 0.000 2.415 226 G HA2 0.433 4.393 3.960 -0.000 0.000 0.269 226 G HA3 0.433 4.393 3.960 -0.000 0.000 0.269 226 G C -0.506 174.152 174.900 -0.403 0.000 1.209 226 G CA -0.448 44.551 45.100 -0.168 0.000 0.835 226 G HN 0.327 nan 8.290 nan 0.000 0.534 227 V N 2.110 121.501 119.914 -0.872 0.000 2.472 227 V HA 0.483 4.603 4.120 -0.000 0.000 0.290 227 V C -0.729 174.689 176.094 -1.126 0.000 1.037 227 V CA -0.458 61.243 62.300 -0.998 0.000 0.908 227 V CB 0.694 31.425 31.823 -1.819 0.000 0.985 227 V HN 0.652 nan 8.190 nan 0.000 0.454 228 Y N 0.539 120.407 120.300 -0.719 0.000 2.576 228 Y HA 0.460 5.010 4.550 -0.000 0.000 0.346 228 Y C 0.634 176.213 175.900 -0.534 0.000 1.018 228 Y CA -0.952 56.724 58.100 -0.706 0.000 1.050 228 Y CB 1.915 39.707 38.460 -1.112 0.000 1.280 228 Y HN 0.477 nan 8.280 nan 0.000 0.474 229 T N 2.226 116.757 114.554 -0.038 0.000 2.752 229 T HA 0.087 4.437 4.350 -0.000 0.000 0.295 229 T C 0.051 174.947 174.700 0.326 0.000 0.923 229 T CA -0.585 61.595 62.100 0.134 0.000 1.112 229 T CB 0.038 68.973 68.868 0.110 0.000 0.884 229 T HN 0.358 nan 8.240 nan 0.000 0.525 230 K N 4.385 125.055 120.400 0.449 0.000 2.054 230 K HA 0.125 4.445 4.320 -0.000 0.000 0.242 230 K C 1.163 178.015 176.600 0.421 0.000 1.157 230 K CA -0.287 56.321 56.287 0.536 0.000 1.079 230 K CB -0.335 32.404 32.500 0.399 0.000 1.331 230 K HN 0.402 nan 8.250 nan 0.000 0.317 231 V N 2.850 123.008 119.914 0.408 0.000 2.453 231 V HA -0.393 3.727 4.120 -0.000 0.000 0.252 231 V C 2.388 178.635 176.094 0.254 0.000 1.068 231 V CA 1.985 64.508 62.300 0.373 0.000 1.070 231 V CB -1.183 30.786 31.823 0.243 0.000 0.664 231 V HN 0.981 nan 8.190 nan 0.000 0.461 232 c N 0.679 119.357 118.600 0.130 0.000 2.410 232 c HA -0.124 4.446 4.570 -0.000 0.000 0.281 232 c C 2.330 176.420 174.090 -0.000 0.000 1.318 232 c CA 0.893 57.250 56.329 0.046 0.000 1.776 232 c CB -1.724 40.783 42.510 -0.006 0.000 1.942 232 c HN 0.587 nan 8.230 nan 0.000 0.508 233 N N 0.271 118.921 118.700 -0.083 0.000 2.459 233 N HA 0.013 4.753 4.740 -0.000 0.000 0.181 233 N C 0.927 176.195 175.510 -0.405 0.000 1.046 233 N CA 1.120 53.987 53.050 -0.305 0.000 0.904 233 N CB -0.440 37.731 38.487 -0.527 0.000 0.964 233 N HN 0.763 nan 8.380 nan 0.000 0.444 234 Y N -1.083 119.277 120.300 0.099 0.000 2.467 234 Y HA 0.270 4.820 4.550 -0.000 0.000 0.250 234 Y C 1.831 177.856 175.900 0.209 0.000 1.155 234 Y CA -0.332 57.880 58.100 0.188 0.000 1.249 234 Y CB 0.037 38.623 38.460 0.211 0.000 1.146 234 Y HN -0.200 nan 8.280 nan 0.000 0.524 235 V N 0.121 120.166 119.914 0.218 0.000 2.317 235 V HA -0.358 3.762 4.120 -0.000 0.000 0.251 235 V C 2.202 178.359 176.094 0.106 0.000 1.065 235 V CA 2.593 64.973 62.300 0.134 0.000 1.049 235 V CB -0.887 30.977 31.823 0.069 0.000 0.651 235 V HN 0.565 nan 8.190 nan 0.000 0.450 236 S N -1.603 114.169 115.700 0.120 0.000 2.395 236 S HA -0.221 4.248 4.470 -0.000 0.000 0.225 236 S C 1.583 176.259 174.600 0.126 0.000 1.027 236 S CA 1.138 59.393 58.200 0.091 0.000 0.965 236 S CB -0.715 62.534 63.200 0.082 0.000 0.812 236 S HN 0.731 nan 8.310 nan 0.000 0.482 237 W N 2.760 124.111 121.300 0.085 0.000 2.354 237 W HA 0.020 4.680 4.660 -0.001 0.000 0.315 237 W C 1.750 178.298 176.519 0.049 0.000 1.206 237 W CA 1.009 58.423 57.345 0.116 0.000 1.290 237 W CB -0.602 29.023 29.460 0.274 0.000 1.152 237 W HN 0.192 nan 8.180 nan 0.000 0.489 238 I N 0.800 121.345 120.570 -0.041 0.000 2.118 238 I HA -0.388 3.782 4.170 -0.000 0.000 0.241 238 I C 2.440 178.311 176.117 -0.410 0.000 1.070 238 I CA 2.013 63.115 61.300 -0.329 0.000 1.327 238 I CB -0.839 37.135 38.000 -0.044 0.000 1.034 238 I HN -0.063 nan 8.210 nan 0.000 0.405 239 K N 0.823 121.087 120.400 -0.226 0.000 2.032 239 K HA -0.227 4.092 4.320 -0.000 0.000 0.209 239 K C 2.159 178.605 176.600 -0.257 0.000 1.048 239 K CA 1.695 57.853 56.287 -0.215 0.000 0.927 239 K CB -0.165 32.270 32.500 -0.108 0.000 0.712 239 K HN 0.347 nan 8.250 nan 0.000 0.441 240 Q N -0.973 118.687 119.800 -0.233 0.000 2.046 240 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 240 Q C 2.054 177.872 176.000 -0.304 0.000 0.975 240 Q CA 1.869 57.548 55.803 -0.208 0.000 0.836 240 Q CB -0.122 28.543 28.738 -0.121 0.000 0.896 240 Q HN 0.343 nan 8.270 nan 0.000 0.428 241 T N 1.767 116.012 114.554 -0.515 0.000 2.622 241 T HA -0.170 4.179 4.350 -0.000 0.000 0.266 241 T C 1.919 176.312 174.700 -0.513 0.000 1.047 241 T CA 1.263 63.015 62.100 -0.581 0.000 1.159 241 T CB -0.341 67.909 68.868 -1.031 0.000 0.863 241 T HN 0.201 nan 8.240 nan 0.000 0.422 242 I N 1.443 121.570 120.570 -0.738 0.000 2.194 242 I HA -0.241 3.929 4.170 -0.000 0.000 0.246 242 I C 2.923 178.815 176.117 -0.375 0.000 1.093 242 I CA 1.271 62.031 61.300 -0.900 0.000 1.355 242 I CB -0.550 36.811 38.000 -1.066 0.000 1.046 242 I HN 0.229 nan 8.210 nan 0.000 0.413 243 A N 0.477 123.131 122.820 -0.278 0.000 2.019 243 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 243 A C 2.234 179.773 177.584 -0.075 0.000 1.164 243 A CA 1.919 53.873 52.037 -0.138 0.000 0.644 243 A CB -0.511 18.416 19.000 -0.122 0.000 0.805 243 A HN 0.540 nan 8.150 nan 0.000 0.449 244 S N -1.028 114.619 115.700 -0.089 0.000 2.577 244 S HA 0.237 4.707 4.470 -0.000 0.000 0.219 244 S C 0.404 175.015 174.600 0.018 0.000 0.962 244 S CA -0.626 57.554 58.200 -0.033 0.000 0.921 244 S CB -0.082 63.091 63.200 -0.044 0.000 0.789 244 S HN 0.510 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.740 118.700 0.066 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.163 53.050 0.188 0.000 0.885 245 N CB 0.000 38.672 38.487 0.308 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667