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 3gua_1_A DATA FIRST_RESID -8 DATA SEQUENCE DYKDDDDKLH SQANLMRLKS DLFNRSPMYP GPTKDDPLTV TLGFTLQDIV DATA SEQUENCE KADSSTNEVD LVYYEQQRWK LNSLMWDPNE YGNITDFRTS AADIWTPDIT DATA SEQUENCE AYSSTRPVQV LSPQIAVVTH DGSVMFIPAQ RLSFMcDPTG VDSEEGATcA DATA SEQUENCE VKFGSWVYSG FEIDLKTDTD QVDLSSYYAS SKYEILSATQ TRQVQHYSCC DATA SEQUENCE PEPYIDVNLV VKFRERR 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 -8 D HA 0.000 nan 4.640 nan 0.000 0.175 -8 D C 0.000 176.212 176.300 -0.147 0.000 2.045 -8 D CA 0.000 53.899 54.000 -0.169 0.000 0.868 -8 D CB 0.000 40.715 40.800 -0.142 0.000 0.688 -7 Y N 0.485 120.788 120.300 0.004 0.000 2.314 -7 Y HA 0.029 4.578 4.550 -0.001 0.000 0.293 -7 Y C 2.729 178.634 175.900 0.008 0.000 1.129 -7 Y CA 1.536 59.639 58.100 0.005 0.000 1.201 -7 Y CB 0.106 38.567 38.460 0.002 0.000 0.999 -7 Y HN 0.294 nan 8.280 nan 0.000 0.541 -6 K N 0.965 121.455 120.400 0.151 0.000 2.057 -6 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 -6 K C 1.561 178.206 176.600 0.075 0.000 1.050 -6 K CA 1.900 58.245 56.287 0.097 0.000 0.935 -6 K CB -0.272 32.270 32.500 0.069 0.000 0.715 -6 K HN 0.345 nan 8.250 nan 0.000 0.439 -5 D N -0.658 119.773 120.400 0.052 0.000 2.349 -5 D HA -0.111 4.529 4.640 -0.000 0.000 0.224 -5 D C 0.478 176.803 176.300 0.042 0.000 1.029 -5 D CA 0.483 54.507 54.000 0.038 0.000 0.879 -5 D CB 0.125 40.937 40.800 0.019 0.000 0.906 -5 D HN 0.234 nan 8.370 nan 0.000 0.528 -4 D N 0.693 121.131 120.400 0.063 0.000 2.277 -4 D HA -0.092 4.548 4.640 -0.000 0.000 0.209 -4 D C 1.506 177.857 176.300 0.085 0.000 0.970 -4 D CA 0.317 54.361 54.000 0.073 0.000 0.874 -4 D CB 0.167 41.024 40.800 0.096 0.000 0.982 -4 D HN 0.279 nan 8.370 nan 0.000 0.504 -3 D N 0.772 121.230 120.400 0.096 0.000 2.194 -3 D HA -0.122 4.518 4.640 -0.000 0.000 0.204 -3 D C 0.972 177.333 176.300 0.100 0.000 0.964 -3 D CA 0.621 54.671 54.000 0.083 0.000 0.846 -3 D CB 0.464 41.307 40.800 0.072 0.000 0.962 -3 D HN -0.008 nan 8.370 nan 0.000 0.490 -2 D N 0.856 121.312 120.400 0.092 0.000 2.097 -2 D HA -0.125 4.514 4.640 -0.000 0.000 0.195 -2 D C 2.083 178.425 176.300 0.070 0.000 0.989 -2 D CA 0.844 54.898 54.000 0.090 0.000 0.827 -2 D CB -0.081 40.751 40.800 0.052 0.000 0.966 -2 D HN 0.263 nan 8.370 nan 0.000 0.456 -1 K N 0.242 120.674 120.400 0.052 0.000 2.057 -1 K HA -0.048 4.271 4.320 -0.000 0.000 0.207 -1 K C 2.370 178.999 176.600 0.049 0.000 1.049 -1 K CA 0.392 56.701 56.287 0.037 0.000 0.931 -1 K CB -0.207 32.311 32.500 0.030 0.000 0.714 -1 K HN 0.130 nan 8.250 nan 0.000 0.440 0 L N 0.154 121.415 121.223 0.065 0.000 2.042 0 L HA -0.258 4.081 4.340 -0.000 0.000 0.210 0 L C 2.635 179.569 176.870 0.107 0.000 1.076 0 L CA 1.472 56.351 54.840 0.066 0.000 0.749 0 L CB -0.442 41.650 42.059 0.054 0.000 0.893 0 L HN 0.403 nan 8.230 nan 0.000 0.432 1 H N -1.089 117.982 119.070 0.001 0.000 2.319 1 H HA -0.214 4.342 4.556 -0.000 0.000 0.299 1 H C 2.530 177.856 175.328 -0.004 0.000 1.092 1 H CA 1.448 57.494 56.048 -0.004 0.000 1.302 1 H CB 0.245 30.007 29.762 -0.001 0.000 1.373 1 H HN 0.379 nan 8.280 nan 0.000 0.497 2 S N -0.045 115.663 115.700 0.013 0.000 2.383 2 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 2 S C 2.049 176.646 174.600 -0.004 0.000 1.030 2 S CA 1.628 59.793 58.200 -0.059 0.000 1.002 2 S CB -0.238 62.932 63.200 -0.049 0.000 0.829 2 S HN 0.595 nan 8.310 nan 0.000 0.467 3 Q N 0.583 120.396 119.800 0.022 0.000 2.083 3 Q HA 0.139 4.479 4.340 -0.000 0.000 0.198 3 Q C 2.690 178.696 176.000 0.009 0.000 0.969 3 Q CA 1.284 57.093 55.803 0.010 0.000 0.838 3 Q CB -0.515 28.231 28.738 0.013 0.000 0.900 3 Q HN 0.764 nan 8.270 nan 0.000 0.436 4 A N 1.521 124.366 122.820 0.042 0.000 1.908 4 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 4 A C 1.772 179.378 177.584 0.037 0.000 1.181 4 A CA 1.715 53.775 52.037 0.038 0.000 0.627 4 A CB -0.609 18.426 19.000 0.059 0.000 0.818 4 A HN 0.310 nan 8.150 nan 0.000 0.445 5 N N -0.332 118.409 118.700 0.068 0.000 2.104 5 N HA -0.148 4.591 4.740 -0.000 0.000 0.190 5 N C 1.603 177.112 175.510 -0.001 0.000 1.024 5 N CA 1.605 54.687 53.050 0.054 0.000 0.853 5 N CB -0.540 37.968 38.487 0.035 0.000 1.008 5 N HN 0.436 nan 8.380 nan 0.000 0.424 6 L N 0.893 122.081 121.223 -0.058 0.000 2.056 6 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 6 L C 2.328 179.078 176.870 -0.200 0.000 1.078 6 L CA 1.283 56.027 54.840 -0.160 0.000 0.749 6 L CB -0.812 41.172 42.059 -0.125 0.000 0.901 6 L HN 0.092 nan 8.230 nan 0.000 0.433 7 M N -0.299 119.230 119.600 -0.117 0.000 2.088 7 M HA -0.307 4.173 4.480 -0.000 0.000 0.256 7 M C 2.477 178.705 176.300 -0.120 0.000 1.071 7 M CA 2.328 57.561 55.300 -0.112 0.000 1.097 7 M CB -0.406 32.155 32.600 -0.065 0.000 1.315 7 M HN 0.243 nan 8.290 nan 0.000 0.406 8 R N -0.364 120.099 120.500 -0.061 0.000 2.083 8 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 8 R C 2.164 178.464 176.300 0.001 0.000 1.137 8 R CA 2.012 58.111 56.100 -0.001 0.000 0.951 8 R CB -0.632 29.704 30.300 0.060 0.000 0.851 8 R HN 0.525 nan 8.270 nan 0.000 0.434 9 L N 1.287 122.438 121.223 -0.120 0.000 1.994 9 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 9 L C 1.892 178.423 176.870 -0.565 0.000 1.071 9 L CA 1.940 56.437 54.840 -0.572 0.000 0.745 9 L CB -0.402 41.082 42.059 -0.958 0.000 0.892 9 L HN 0.059 nan 8.230 nan 0.000 0.431 10 K N -1.033 119.036 120.400 -0.552 0.000 2.026 10 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 10 K C 2.365 178.848 176.600 -0.195 0.000 1.048 10 K CA 1.601 57.612 56.287 -0.461 0.000 0.929 10 K CB -0.427 31.821 32.500 -0.419 0.000 0.713 10 K HN 0.393 nan 8.250 nan 0.000 0.439 11 S N 0.943 116.533 115.700 -0.183 0.000 2.383 11 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 11 S C 1.392 175.925 174.600 -0.112 0.000 1.030 11 S CA 1.716 59.806 58.200 -0.182 0.000 1.002 11 S CB -0.249 62.847 63.200 -0.173 0.000 0.829 11 S HN 0.211 nan 8.310 nan 0.000 0.467 12 D N 1.056 121.417 120.400 -0.065 0.000 2.097 12 D HA 0.006 4.646 4.640 -0.000 0.000 0.197 12 D C 1.964 178.282 176.300 0.029 0.000 0.984 12 D CA 0.856 54.860 54.000 0.007 0.000 0.826 12 D CB -0.417 40.437 40.800 0.089 0.000 0.973 12 D HN 0.368 nan 8.370 nan 0.000 0.460 13 L N 0.017 121.224 121.223 -0.026 0.000 2.093 13 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 13 L C 2.368 179.347 176.870 0.181 0.000 1.085 13 L CA 0.768 55.642 54.840 0.056 0.000 0.755 13 L CB -0.350 41.710 42.059 0.002 0.000 0.904 13 L HN 0.071 nan 8.230 nan 0.000 0.435 14 F N 0.979 120.922 119.950 -0.012 0.000 2.098 14 F HA -0.171 4.355 4.527 -0.001 0.000 0.294 14 F C 1.964 177.782 175.800 0.030 0.000 1.107 14 F CA 1.123 59.134 58.000 0.018 0.000 1.234 14 F CB 0.002 38.997 39.000 -0.008 0.000 1.002 14 F HN 0.113 nan 8.300 nan 0.000 0.472 15 N N 1.232 120.212 118.700 0.467 0.000 2.571 15 N HA -0.071 4.669 4.740 -0.000 0.000 0.189 15 N C 0.020 175.647 175.510 0.195 0.000 1.154 15 N CA 0.245 53.466 53.050 0.284 0.000 0.907 15 N CB -0.590 37.895 38.487 -0.003 0.000 0.977 15 N HN 0.415 nan 8.380 nan 0.000 0.449 16 R N 0.079 120.689 120.500 0.184 0.000 2.570 16 R HA 0.173 4.513 4.340 -0.000 0.000 0.277 16 R C 0.398 176.771 176.300 0.121 0.000 1.039 16 R CA -0.068 56.111 56.100 0.132 0.000 1.065 16 R CB 0.449 30.826 30.300 0.129 0.000 0.964 16 R HN -0.193 nan 8.270 nan 0.000 0.428 17 S N 3.301 119.055 115.700 0.090 0.000 2.596 17 S HA 0.135 4.605 4.470 -0.000 0.000 0.260 17 S C -1.597 173.040 174.600 0.062 0.000 1.336 17 S CA -0.848 57.396 58.200 0.073 0.000 0.993 17 S CB 0.201 63.434 63.200 0.054 0.000 0.923 17 S HN 0.811 nan 8.310 nan 0.000 0.567 18 P HA -0.217 nan 4.420 nan 0.000 0.016 18 P C -0.116 177.221 177.300 0.062 0.000 0.704 18 P CA 0.794 63.916 63.100 0.037 0.000 1.034 18 P CB -1.615 30.086 31.700 0.002 0.000 1.906 19 M N -3.088 116.565 119.600 0.089 0.000 2.734 19 M HA -0.141 4.338 4.480 -0.000 0.000 0.486 19 M C -0.021 176.369 176.300 0.150 0.000 1.615 19 M CA 0.306 55.675 55.300 0.114 0.000 1.064 19 M CB -1.552 31.101 32.600 0.088 0.000 1.926 19 M HN -0.008 nan 8.290 nan 0.000 0.505 20 Y N 6.138 126.444 120.300 0.010 0.000 2.839 20 Y HA -0.120 4.430 4.550 0.000 0.000 0.397 20 Y C -1.590 174.282 175.900 -0.046 0.000 1.089 20 Y CA 0.181 58.262 58.100 -0.031 0.000 1.553 20 Y CB -0.076 38.362 38.460 -0.037 0.000 1.015 20 Y HN 0.733 nan 8.280 nan 0.000 0.528 21 P HA 0.335 nan 4.420 nan 0.000 0.254 21 P C 0.188 177.616 177.300 0.212 0.000 1.620 21 P CA 0.769 63.986 63.100 0.195 0.000 1.050 21 P CB 0.069 31.805 31.700 0.059 0.000 1.539 22 G N 1.889 110.887 108.800 0.329 0.000 2.712 22 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.686 22 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.686 22 G C -3.125 171.740 174.900 -0.057 0.000 1.321 22 G CA -0.976 44.112 45.100 -0.019 0.000 0.813 22 G HN 0.116 nan 8.290 nan 0.000 0.599 23 P HA 0.391 nan 4.420 nan 0.000 0.269 23 P C 0.456 177.659 177.300 -0.163 0.000 1.209 23 P CA 0.787 63.685 63.100 -0.337 0.000 0.776 23 P CB 1.061 32.466 31.700 -0.493 0.000 0.876 24 T N -1.770 112.717 114.554 -0.112 0.000 2.838 24 T HA 0.394 4.743 4.350 -0.000 0.000 0.292 24 T C 1.069 175.753 174.700 -0.026 0.000 1.113 24 T CA -0.813 61.276 62.100 -0.019 0.000 1.008 24 T CB 1.465 70.313 68.868 -0.033 0.000 1.259 24 T HN 0.070 nan 8.240 nan 0.000 0.520 25 K N 0.378 120.775 120.400 -0.005 0.000 2.032 25 K HA -0.083 4.237 4.320 -0.000 0.000 0.209 25 K C 1.476 178.028 176.600 -0.080 0.000 1.048 25 K CA 2.028 58.289 56.287 -0.043 0.000 0.927 25 K CB -0.181 32.272 32.500 -0.078 0.000 0.712 25 K HN 0.577 nan 8.250 nan 0.000 0.441 26 D N 0.214 120.568 120.400 -0.076 0.000 2.363 26 D HA -0.089 4.551 4.640 -0.000 0.000 0.220 26 D C 0.017 176.264 176.300 -0.088 0.000 0.994 26 D CA 0.893 54.844 54.000 -0.082 0.000 0.890 26 D CB 0.158 40.914 40.800 -0.074 0.000 0.906 26 D HN 0.168 nan 8.370 nan 0.000 0.530 27 D N 0.182 120.523 120.400 -0.099 0.000 3.060 27 D HA 0.129 4.768 4.640 -0.000 0.000 0.326 27 D C -2.615 173.612 176.300 -0.122 0.000 1.253 27 D CA -1.656 52.268 54.000 -0.126 0.000 0.737 27 D CB 1.105 41.792 40.800 -0.187 0.000 1.260 27 D HN -0.101 nan 8.370 nan 0.000 0.542 28 P HA 0.378 nan 4.420 nan 0.000 0.275 28 P C -0.736 176.531 177.300 -0.055 0.000 1.266 28 P CA -0.731 62.332 63.100 -0.062 0.000 0.793 28 P CB 1.453 33.143 31.700 -0.016 0.000 1.074 29 L N -0.774 120.423 121.223 -0.044 0.000 2.466 29 L HA 0.515 4.855 4.340 -0.000 0.000 0.258 29 L C -1.021 175.868 176.870 0.032 0.000 0.973 29 L CA -0.045 54.790 54.840 -0.009 0.000 0.826 29 L CB 2.243 44.259 42.059 -0.071 0.000 1.372 29 L HN 0.270 nan 8.230 nan 0.000 0.409 30 T N 2.930 117.532 114.554 0.080 0.000 2.786 30 T HA 0.588 4.938 4.350 -0.000 0.000 0.283 30 T C -0.812 173.977 174.700 0.149 0.000 0.992 30 T CA -0.394 61.760 62.100 0.091 0.000 0.954 30 T CB 1.377 70.289 68.868 0.074 0.000 0.934 30 T HN 0.308 nan 8.240 nan 0.000 0.440 31 V N 4.119 124.113 119.914 0.132 0.000 2.370 31 V HA 0.362 4.481 4.120 -0.000 0.000 0.279 31 V C 0.499 176.667 176.094 0.123 0.000 1.029 31 V CA -0.634 61.771 62.300 0.174 0.000 0.870 31 V CB 1.461 33.353 31.823 0.115 0.000 0.984 31 V HN 0.952 nan 8.190 nan 0.000 0.451 32 T N 7.122 121.754 114.554 0.130 0.000 2.771 32 T HA 0.561 4.911 4.350 -0.000 0.000 0.291 32 T C -0.235 174.470 174.700 0.008 0.000 0.954 32 T CA -0.185 61.950 62.100 0.058 0.000 1.045 32 T CB 0.533 69.427 68.868 0.042 0.000 0.917 32 T HN 0.326 nan 8.240 nan 0.000 0.484 33 L N 2.766 123.961 121.223 -0.046 0.000 2.317 33 L HA 0.789 5.129 4.340 -0.000 0.000 0.281 33 L C 0.593 177.333 176.870 -0.216 0.000 1.024 33 L CA -0.674 54.059 54.840 -0.178 0.000 0.810 33 L CB 1.752 43.703 42.059 -0.180 0.000 1.240 33 L HN 0.788 nan 8.230 nan 0.000 0.427 34 G N 1.963 110.530 108.800 -0.389 0.000 2.682 34 G HA2 0.662 4.622 3.960 -0.000 0.000 0.300 34 G HA3 0.662 4.622 3.960 -0.000 0.000 0.300 34 G C -1.741 172.823 174.900 -0.560 0.000 1.391 34 G CA -0.317 44.605 45.100 -0.296 0.000 0.990 34 G HN 0.248 nan 8.290 nan 0.000 0.501 35 F N 0.661 120.532 119.950 -0.131 0.000 2.467 35 F HA 0.498 5.025 4.527 -0.001 0.000 0.336 35 F C 0.570 176.335 175.800 -0.057 0.000 1.123 35 F CA -0.600 57.315 58.000 -0.141 0.000 0.964 35 F CB 2.906 41.734 39.000 -0.285 0.000 1.136 35 F HN 0.212 nan 8.300 nan 0.000 0.447 36 T N 5.091 119.734 114.554 0.147 0.000 2.753 36 T HA 0.352 4.702 4.350 -0.000 0.000 0.297 36 T C -0.739 173.992 174.700 0.051 0.000 0.981 36 T CA -0.356 61.784 62.100 0.067 0.000 0.956 36 T CB 0.486 69.365 68.868 0.018 0.000 0.936 36 T HN 0.315 nan 8.240 nan 0.000 0.463 37 L N 4.331 125.606 121.223 0.088 0.000 2.265 37 L HA 0.360 4.700 4.340 -0.000 0.000 0.288 37 L C 1.115 178.079 176.870 0.156 0.000 1.058 37 L CA 0.386 55.315 54.840 0.148 0.000 0.809 37 L CB 0.873 43.023 42.059 0.151 0.000 1.179 37 L HN 0.637 nan 8.230 nan 0.000 0.429 38 Q N 1.724 121.535 119.800 0.017 0.000 2.200 38 Q HA 0.131 4.471 4.340 -0.000 0.000 0.197 38 Q C -0.439 175.369 176.000 -0.319 0.000 0.953 38 Q CA 0.643 56.358 55.803 -0.146 0.000 0.851 38 Q CB 0.666 29.250 28.738 -0.258 0.000 0.938 38 Q HN 0.698 nan 8.270 nan 0.000 0.488 39 D N -1.030 119.265 120.400 -0.175 0.000 2.886 39 D HA 0.280 4.920 4.640 -0.000 0.000 0.216 39 D C -1.486 174.845 176.300 0.051 0.000 1.256 39 D CA -0.404 53.450 54.000 -0.244 0.000 0.844 39 D CB 1.546 42.243 40.800 -0.173 0.000 1.669 39 D HN -0.013 nan 8.370 nan 0.000 0.513 40 I N 3.909 124.579 120.570 0.167 0.000 2.291 40 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 40 I C 1.402 177.601 176.117 0.137 0.000 1.064 40 I CA -0.523 60.818 61.300 0.068 0.000 1.269 40 I CB 1.450 39.380 38.000 -0.117 0.000 1.418 40 I HN 0.259 nan 8.210 nan 0.000 0.485 41 V N 5.085 125.045 119.914 0.077 0.000 2.446 41 V HA 0.020 4.140 4.120 -0.000 0.000 0.244 41 V C 0.893 177.092 176.094 0.176 0.000 1.039 41 V CA 1.250 63.619 62.300 0.114 0.000 1.045 41 V CB -0.365 31.487 31.823 0.049 0.000 0.681 41 V HN 0.658 nan 8.190 nan 0.000 0.459 42 K N -0.183 120.268 120.400 0.085 0.000 2.525 42 K HA 0.651 4.970 4.320 -0.000 0.000 0.254 42 K C -1.716 174.857 176.600 -0.046 0.000 0.934 42 K CA -0.266 56.076 56.287 0.092 0.000 0.802 42 K CB 2.291 34.825 32.500 0.056 0.000 1.295 42 K HN 0.157 nan 8.250 nan 0.000 0.433 43 A N 3.399 126.222 122.820 0.006 0.000 2.483 43 A HA 0.231 4.551 4.320 -0.000 0.000 0.308 43 A C -1.064 176.542 177.584 0.036 0.000 1.291 43 A CA -0.580 51.426 52.037 -0.052 0.000 0.774 43 A CB 0.637 19.581 19.000 -0.092 0.000 1.134 43 A HN 0.628 nan 8.150 nan 0.000 0.471 44 D N 2.769 123.167 120.400 -0.004 0.000 2.365 44 D HA 0.168 4.808 4.640 -0.000 0.000 0.237 44 D C 1.295 177.595 176.300 0.001 0.000 1.190 44 D CA 0.539 54.545 54.000 0.009 0.000 0.867 44 D CB 1.022 41.820 40.800 -0.004 0.000 1.050 44 D HN 0.450 nan 8.370 nan 0.000 0.491 45 S N 1.393 117.106 115.700 0.020 0.000 2.527 45 S HA -0.109 4.361 4.470 -0.000 0.000 0.222 45 S C 1.630 176.232 174.600 0.003 0.000 0.985 45 S CA 0.485 58.692 58.200 0.012 0.000 0.921 45 S CB -0.081 63.134 63.200 0.026 0.000 0.772 45 S HN 0.349 nan 8.310 nan 0.000 0.529 46 S N 1.301 117.004 115.700 0.005 0.000 2.528 46 S HA 0.031 4.501 4.470 -0.000 0.000 0.219 46 S C 1.512 176.109 174.600 -0.005 0.000 0.985 46 S CA 0.627 58.828 58.200 0.001 0.000 0.914 46 S CB -0.493 62.711 63.200 0.005 0.000 0.776 46 S HN 0.742 nan 8.310 nan 0.000 0.526 47 T N -2.249 112.299 114.554 -0.011 0.000 3.058 47 T HA 0.275 4.625 4.350 -0.000 0.000 0.278 47 T C 0.048 174.730 174.700 -0.031 0.000 0.974 47 T CA -0.330 61.759 62.100 -0.017 0.000 0.893 47 T CB -0.385 68.473 68.868 -0.016 0.000 1.138 47 T HN 0.172 nan 8.240 nan 0.000 0.529 48 N N 2.231 120.909 118.700 -0.038 0.000 2.714 48 N HA -0.132 4.608 4.740 -0.000 0.000 0.253 48 N C -0.892 174.555 175.510 -0.105 0.000 1.024 48 N CA 0.882 53.895 53.050 -0.061 0.000 0.726 48 N CB -1.212 37.245 38.487 -0.050 0.000 0.908 48 N HN 0.760 nan 8.380 nan 0.000 0.542 49 E N -0.480 119.653 120.200 -0.112 0.000 2.199 49 E HA 0.615 4.965 4.350 -0.000 0.000 0.269 49 E C -0.518 175.957 176.600 -0.209 0.000 0.899 49 E CA -0.809 55.494 56.400 -0.162 0.000 0.772 49 E CB 2.298 31.947 29.700 -0.084 0.000 1.155 49 E HN -0.053 nan 8.360 nan 0.000 0.408 50 V N 2.641 122.326 119.914 -0.382 0.000 2.680 50 V HA 0.270 4.390 4.120 -0.000 0.000 0.309 50 V C -1.103 174.896 176.094 -0.159 0.000 1.052 50 V CA -0.871 61.219 62.300 -0.349 0.000 0.908 50 V CB 2.178 33.707 31.823 -0.490 0.000 1.001 50 V HN 0.634 nan 8.190 nan 0.000 0.431 51 D N 4.378 124.749 120.400 -0.049 0.000 2.381 51 D HA 0.597 5.237 4.640 -0.000 0.000 0.235 51 D C -0.592 175.766 176.300 0.097 0.000 1.068 51 D CA -0.038 54.002 54.000 0.068 0.000 0.832 51 D CB 1.486 42.307 40.800 0.034 0.000 1.101 51 D HN 0.272 nan 8.370 nan 0.000 0.515 52 L N 1.341 122.689 121.223 0.208 0.000 2.334 52 L HA 0.644 4.984 4.340 -0.000 0.000 0.273 52 L C -0.384 176.576 176.870 0.150 0.000 1.013 52 L CA -1.264 53.699 54.840 0.204 0.000 0.816 52 L CB 1.891 44.132 42.059 0.302 0.000 1.278 52 L HN -0.011 nan 8.230 nan 0.000 0.431 53 V N 2.668 122.634 119.914 0.086 0.000 2.448 53 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 53 V C -0.929 175.177 176.094 0.020 0.000 1.025 53 V CA -0.490 61.782 62.300 -0.046 0.000 0.859 53 V CB 1.308 33.086 31.823 -0.074 0.000 0.988 53 V HN 0.675 nan 8.190 nan 0.000 0.431 54 Y N 2.482 122.797 120.300 0.023 0.000 2.625 54 Y HA 0.711 5.261 4.550 0.001 0.000 0.338 54 Y C -1.444 174.540 175.900 0.140 0.000 1.123 54 Y CA -1.956 56.150 58.100 0.010 0.000 1.046 54 Y CB 1.347 39.867 38.460 0.100 0.000 1.299 54 Y HN 0.484 nan 8.280 nan 0.000 0.464 55 Y N 1.016 121.436 120.300 0.199 0.000 2.335 55 Y HA 0.331 4.880 4.550 -0.001 0.000 0.339 55 Y C 0.004 175.957 175.900 0.089 0.000 0.987 55 Y CA -0.966 57.169 58.100 0.057 0.000 1.140 55 Y CB 1.673 40.126 38.460 -0.013 0.000 1.173 55 Y HN 0.631 nan 8.280 nan 0.000 0.486 56 E N 4.811 125.096 120.200 0.142 0.000 2.081 56 E HA 0.080 4.430 4.350 -0.000 0.000 0.276 56 E C -1.020 175.405 176.600 -0.291 0.000 0.950 56 E CA -0.611 55.657 56.400 -0.220 0.000 0.776 56 E CB 1.032 30.664 29.700 -0.114 0.000 1.094 56 E HN 0.651 nan 8.360 nan 0.000 0.402 57 Q N 4.573 124.173 119.800 -0.332 0.000 2.303 57 Q HA 0.195 4.535 4.340 -0.000 0.000 0.257 57 Q C -1.047 174.851 176.000 -0.170 0.000 0.941 57 Q CA -0.424 55.253 55.803 -0.210 0.000 0.931 57 Q CB 1.117 29.770 28.738 -0.141 0.000 1.215 57 Q HN 0.550 nan 8.270 nan 0.000 0.437 58 Q N 3.035 122.812 119.800 -0.038 0.000 2.342 58 Q HA 0.576 4.916 4.340 -0.000 0.000 0.267 58 Q C -1.006 175.138 176.000 0.240 0.000 1.038 58 Q CA -0.823 55.075 55.803 0.157 0.000 0.832 58 Q CB 2.462 31.407 28.738 0.344 0.000 1.323 58 Q HN 0.429 nan 8.270 nan 0.000 0.448 59 R N 1.803 122.487 120.500 0.307 0.000 2.651 59 R HA 0.538 4.877 4.340 -0.000 0.000 0.278 59 R C -1.913 174.642 176.300 0.425 0.000 1.010 59 R CA -0.420 55.786 56.100 0.175 0.000 0.896 59 R CB 1.913 32.233 30.300 0.033 0.000 1.211 59 R HN 0.839 nan 8.270 nan 0.000 0.456 60 W N 1.378 122.701 121.300 0.039 0.000 2.959 60 W HA 0.549 5.208 4.660 -0.001 0.000 0.358 60 W C -1.789 174.749 176.519 0.031 0.000 1.228 60 W CA -0.939 56.439 57.345 0.054 0.000 1.183 60 W CB 0.987 30.520 29.460 0.122 0.000 1.467 60 W HN 0.360 nan 8.180 nan 0.000 0.578 61 K N 1.952 122.473 120.400 0.202 0.000 2.507 61 K HA 0.624 4.944 4.320 -0.000 0.000 0.251 61 K C -1.827 174.866 176.600 0.154 0.000 0.943 61 K CA -0.609 55.710 56.287 0.054 0.000 0.794 61 K CB 1.449 33.952 32.500 0.005 0.000 1.188 61 K HN 0.704 nan 8.250 nan 0.000 0.428 62 L N 3.989 125.295 121.223 0.139 0.000 2.341 62 L HA 0.344 4.684 4.340 -0.000 0.000 0.278 62 L C 0.969 177.908 176.870 0.115 0.000 1.005 62 L CA -1.040 53.919 54.840 0.197 0.000 0.818 62 L CB 1.581 43.834 42.059 0.323 0.000 1.259 62 L HN 0.687 nan 8.230 nan 0.000 0.418 63 N N 0.880 119.629 118.700 0.082 0.000 2.149 63 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 63 N C 1.732 177.296 175.510 0.091 0.000 1.019 63 N CA 1.724 54.807 53.050 0.054 0.000 0.857 63 N CB -0.021 38.478 38.487 0.020 0.000 0.997 63 N HN 0.737 nan 8.380 nan 0.000 0.426 64 S N -0.381 115.397 115.700 0.129 0.000 2.595 64 S HA 0.047 4.517 4.470 -0.000 0.000 0.235 64 S C 1.480 176.201 174.600 0.203 0.000 0.974 64 S CA 0.371 58.669 58.200 0.163 0.000 0.942 64 S CB -0.224 63.096 63.200 0.200 0.000 0.766 64 S HN 0.265 nan 8.310 nan 0.000 0.536 65 L N 0.035 121.379 121.223 0.201 0.000 2.808 65 L HA 0.411 4.751 4.340 -0.000 0.000 0.246 65 L C 0.545 177.598 176.870 0.305 0.000 1.153 65 L CA -0.185 54.812 54.840 0.262 0.000 0.956 65 L CB -0.031 42.156 42.059 0.214 0.000 1.270 65 L HN 0.281 nan 8.230 nan 0.000 0.528 66 M N 0.663 120.372 119.600 0.182 0.000 2.243 66 M HA 0.144 4.624 4.480 -0.000 0.000 0.341 66 M C -0.663 175.809 176.300 0.287 0.000 1.130 66 M CA 0.518 55.876 55.300 0.095 0.000 1.162 66 M CB 0.583 33.209 32.600 0.044 0.000 1.497 66 M HN 0.162 nan 8.290 nan 0.000 0.456 67 W N 1.600 122.952 121.300 0.087 0.000 3.074 67 W HA 0.504 5.164 4.660 -0.000 0.000 0.332 67 W C -1.939 174.680 176.519 0.166 0.000 1.253 67 W CA -1.066 56.333 57.345 0.090 0.000 1.180 67 W CB 0.487 29.892 29.460 -0.092 0.000 1.445 67 W HN 0.418 nan 8.180 nan 0.000 0.573 68 D N 2.232 122.881 120.400 0.414 0.000 2.317 68 D HA 0.388 5.027 4.640 -0.000 0.000 0.234 68 D C -1.541 175.024 176.300 0.443 0.000 1.112 68 D CA -2.557 51.604 54.000 0.269 0.000 0.840 68 D CB 2.070 42.999 40.800 0.215 0.000 1.078 68 D HN 0.059 nan 8.370 nan 0.000 0.486 69 P HA -0.119 nan 4.420 nan 0.000 0.218 69 P C 0.798 178.239 177.300 0.235 0.000 1.146 69 P CA 0.744 64.028 63.100 0.307 0.000 0.813 69 P CB 0.304 31.997 31.700 -0.011 0.000 0.778 70 N N -0.382 118.405 118.700 0.145 0.000 2.223 70 N HA -0.132 4.607 4.740 -0.000 0.000 0.185 70 N C 1.438 176.989 175.510 0.069 0.000 1.016 70 N CA 1.088 54.190 53.050 0.086 0.000 0.863 70 N CB -0.472 38.046 38.487 0.052 0.000 0.983 70 N HN 0.349 nan 8.380 nan 0.000 0.429 71 E N -1.123 119.138 120.200 0.101 0.000 2.371 71 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 71 E C -0.140 176.257 176.600 -0.340 0.000 1.012 71 E CA 0.439 56.773 56.400 -0.110 0.000 0.860 71 E CB 0.150 29.772 29.700 -0.130 0.000 0.811 71 E HN 0.432 nan 8.360 nan 0.000 0.502 72 Y N -0.192 120.159 120.300 0.085 0.000 2.617 72 Y HA 0.311 4.861 4.550 -0.000 0.000 0.328 72 Y C 0.803 176.712 175.900 0.015 0.000 0.946 72 Y CA -0.463 57.648 58.100 0.018 0.000 1.241 72 Y CB 1.152 39.567 38.460 -0.076 0.000 1.226 72 Y HN -0.014 nan 8.280 nan 0.000 0.582 73 G N 1.528 110.375 108.800 0.079 0.000 2.356 73 G HA2 -0.407 3.552 3.960 -0.000 0.000 0.296 73 G HA3 -0.407 3.552 3.960 -0.000 0.000 0.296 73 G C 0.432 175.354 174.900 0.037 0.000 1.022 73 G CA 0.684 45.793 45.100 0.016 0.000 0.961 73 G HN 0.697 nan 8.290 nan 0.000 0.510 74 N N -2.367 116.384 118.700 0.084 0.000 2.713 74 N HA -0.205 4.534 4.740 -0.000 0.000 0.251 74 N C 0.700 176.280 175.510 0.117 0.000 1.117 74 N CA 1.525 54.622 53.050 0.078 0.000 0.770 74 N CB -1.422 37.081 38.487 0.027 0.000 1.137 74 N HN 0.819 nan 8.380 nan 0.000 0.566 75 I N 0.815 121.495 120.570 0.183 0.000 2.598 75 I HA -0.047 4.123 4.170 -0.000 0.000 0.284 75 I C 1.773 178.156 176.117 0.443 0.000 1.140 75 I CA 0.907 62.349 61.300 0.237 0.000 1.420 75 I CB 0.668 38.761 38.000 0.156 0.000 1.387 75 I HN 0.270 nan 8.210 nan 0.000 0.553 76 T N 0.067 114.841 114.554 0.366 0.000 2.971 76 T HA 0.175 4.525 4.350 -0.000 0.000 0.252 76 T C -0.089 174.915 174.700 0.507 0.000 1.022 76 T CA -0.220 62.080 62.100 0.333 0.000 0.980 76 T CB 0.143 69.082 68.868 0.118 0.000 1.044 76 T HN 0.701 nan 8.240 nan 0.000 0.501 77 D N 0.805 121.531 120.400 0.543 0.000 2.706 77 D HA 0.392 5.031 4.640 -0.000 0.000 0.227 77 D C -1.092 175.436 176.300 0.380 0.000 1.233 77 D CA -0.860 53.395 54.000 0.425 0.000 0.768 77 D CB 0.795 41.694 40.800 0.166 0.000 1.490 77 D HN 0.350 nan 8.370 nan 0.000 0.458 78 F N -1.405 118.642 119.950 0.162 0.000 2.613 78 F HA 0.824 5.351 4.527 -0.001 0.000 0.310 78 F C -0.828 174.990 175.800 0.030 0.000 1.085 78 F CA -1.164 56.864 58.000 0.047 0.000 0.945 78 F CB 1.405 40.381 39.000 -0.040 0.000 1.298 78 F HN 0.053 nan 8.300 nan 0.000 0.455 79 R N 1.104 121.695 120.500 0.151 0.000 2.349 79 R HA 0.718 5.057 4.340 -0.000 0.000 0.299 79 R C -0.596 175.806 176.300 0.170 0.000 1.027 79 R CA -0.475 55.660 56.100 0.057 0.000 0.958 79 R CB 1.560 31.890 30.300 0.051 0.000 1.047 79 R HN 0.905 nan 8.270 nan 0.000 0.468 80 T N 0.123 114.727 114.554 0.084 0.000 2.883 80 T HA 0.315 4.665 4.350 -0.000 0.000 0.301 80 T C -0.854 173.867 174.700 0.035 0.000 1.158 80 T CA -0.589 61.588 62.100 0.128 0.000 1.007 80 T CB 1.234 70.258 68.868 0.260 0.000 1.186 80 T HN 0.505 nan 8.240 nan 0.000 0.499 81 S N 1.746 117.464 115.700 0.031 0.000 2.549 81 S HA 0.351 4.820 4.470 -0.000 0.000 0.286 81 S C 1.648 176.207 174.600 -0.067 0.000 1.314 81 S CA 0.191 58.384 58.200 -0.010 0.000 1.062 81 S CB 0.301 63.501 63.200 -0.000 0.000 0.865 81 S HN 0.887 nan 8.310 nan 0.000 0.498 82 A N 4.646 127.379 122.820 -0.145 0.000 2.070 82 A HA 0.122 4.442 4.320 -0.000 0.000 0.220 82 A C 2.220 179.677 177.584 -0.212 0.000 1.159 82 A CA 1.594 53.447 52.037 -0.306 0.000 0.656 82 A CB -1.047 17.591 19.000 -0.603 0.000 0.800 82 A HN 1.274 nan 8.150 nan 0.000 0.453 83 A N -0.514 122.231 122.820 -0.125 0.000 2.167 83 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 83 A C 1.294 178.834 177.584 -0.075 0.000 1.151 83 A CA 1.260 53.241 52.037 -0.094 0.000 0.735 83 A CB -0.233 18.731 19.000 -0.060 0.000 0.802 83 A HN 0.395 nan 8.150 nan 0.000 0.467 84 D N -0.214 120.151 120.400 -0.058 0.000 2.349 84 D HA 0.160 4.800 4.640 -0.000 0.000 0.215 84 D C 0.680 176.955 176.300 -0.041 0.000 1.016 84 D CA 0.598 54.572 54.000 -0.044 0.000 0.870 84 D CB 0.114 40.922 40.800 0.013 0.000 0.917 84 D HN 0.721 nan 8.370 nan 0.000 0.524 85 I N -4.742 115.809 120.570 -0.032 0.000 2.969 85 I HA 0.465 4.634 4.170 -0.000 0.000 0.307 85 I C -0.808 175.329 176.117 0.033 0.000 1.149 85 I CA -1.553 59.764 61.300 0.028 0.000 1.008 85 I CB 1.796 39.843 38.000 0.079 0.000 1.232 85 I HN -0.245 nan 8.210 nan 0.000 0.435 86 W N 4.096 125.326 121.300 -0.117 0.000 2.181 86 W HA 0.503 5.164 4.660 0.001 0.000 0.335 86 W C -0.316 176.128 176.519 -0.125 0.000 1.310 86 W CA 0.914 58.150 57.345 -0.182 0.000 1.226 86 W CB 0.869 30.094 29.460 -0.392 0.000 1.155 86 W HN 0.787 nan 8.180 nan 0.000 0.565 87 T N 4.544 118.460 114.554 -1.063 0.000 2.903 87 T HA 0.557 4.907 4.350 -0.000 0.000 0.299 87 T C -2.675 170.840 174.700 -1.975 0.000 1.093 87 T CA -2.118 59.279 62.100 -1.171 0.000 1.002 87 T CB 1.715 70.245 68.868 -0.564 0.000 1.127 87 T HN 0.319 nan 8.240 nan 0.000 0.488 88 P HA 0.256 nan 4.420 nan 0.000 0.274 88 P C -0.436 176.592 177.300 -0.453 0.000 1.231 88 P CA -0.234 62.244 63.100 -1.037 0.000 0.790 88 P CB 0.581 31.923 31.700 -0.597 0.000 0.951 89 D N 1.868 122.177 120.400 -0.151 0.000 3.134 89 D HA 0.064 4.704 4.640 -0.000 0.000 0.248 89 D C 0.148 176.530 176.300 0.138 0.000 1.273 89 D CA -0.311 53.697 54.000 0.013 0.000 0.904 89 D CB -0.587 40.290 40.800 0.128 0.000 1.089 89 D HN 0.084 nan 8.370 nan 0.000 0.478 90 I N 1.668 122.297 120.570 0.098 0.000 2.505 90 I HA 0.091 4.261 4.170 -0.000 0.000 0.287 90 I C 0.520 176.789 176.117 0.254 0.000 1.104 90 I CA 0.203 61.615 61.300 0.187 0.000 1.387 90 I CB -0.121 37.958 38.000 0.131 0.000 1.404 90 I HN -0.011 nan 8.210 nan 0.000 0.528 91 T N 4.671 119.424 114.554 0.330 0.000 2.908 91 T HA 0.675 5.025 4.350 -0.000 0.000 0.290 91 T C 0.127 174.935 174.700 0.181 0.000 1.034 91 T CA -0.716 61.564 62.100 0.299 0.000 1.010 91 T CB 2.115 71.175 68.868 0.320 0.000 1.068 91 T HN 0.651 nan 8.240 nan 0.000 0.481 92 A N 1.056 123.862 122.820 -0.024 0.000 2.409 92 A HA 0.457 4.777 4.320 -0.000 0.000 0.262 92 A C 0.222 177.822 177.584 0.027 0.000 1.113 92 A CA -0.309 51.433 52.037 -0.493 0.000 0.790 92 A CB -0.147 18.513 19.000 -0.567 0.000 1.046 92 A HN 0.885 nan 8.150 nan 0.000 0.496 93 Y N 1.508 121.729 120.300 -0.132 0.000 2.475 93 Y HA -0.002 4.548 4.550 -0.001 0.000 0.289 93 Y C 1.823 177.759 175.900 0.060 0.000 1.121 93 Y CA 0.919 59.066 58.100 0.078 0.000 1.257 93 Y CB -0.150 38.335 38.460 0.042 0.000 1.026 93 Y HN 0.705 nan 8.280 nan 0.000 0.555 94 S N -1.158 114.622 115.700 0.134 0.000 2.751 94 S HA 0.245 4.715 4.470 -0.000 0.000 0.247 94 S C 0.254 174.936 174.600 0.136 0.000 1.103 94 S CA -0.539 57.740 58.200 0.131 0.000 1.090 94 S CB -0.443 62.839 63.200 0.136 0.000 0.928 94 S HN 0.160 nan 8.310 nan 0.000 0.502 95 S N 1.314 117.073 115.700 0.099 0.000 2.593 95 S HA 0.392 4.861 4.470 -0.000 0.000 0.269 95 S C 0.968 175.620 174.600 0.087 0.000 1.334 95 S CA 0.283 58.551 58.200 0.114 0.000 1.015 95 S CB 0.821 64.063 63.200 0.069 0.000 0.912 95 S HN 0.591 nan 8.310 nan 0.000 0.541 96 T N -1.825 112.777 114.554 0.080 0.000 3.040 96 T HA 0.409 4.759 4.350 -0.000 0.000 0.266 96 T C 0.320 175.038 174.700 0.030 0.000 1.005 96 T CA -0.549 61.577 62.100 0.043 0.000 0.906 96 T CB -0.023 68.861 68.868 0.027 0.000 1.082 96 T HN 0.517 nan 8.240 nan 0.000 0.531 97 R N 1.299 121.821 120.500 0.037 0.000 2.707 97 R HA 0.524 4.863 4.340 -0.000 0.000 0.272 97 R C -3.296 173.015 176.300 0.018 0.000 1.011 97 R CA -2.114 54.000 56.100 0.022 0.000 0.893 97 R CB 0.791 31.106 30.300 0.026 0.000 1.233 97 R HN 0.042 nan 8.270 nan 0.000 0.464 98 P HA 0.032 nan 4.420 nan 0.000 0.265 98 P C -0.056 177.252 177.300 0.013 0.000 1.193 98 P CA -0.238 62.858 63.100 -0.007 0.000 0.765 98 P CB 0.431 32.120 31.700 -0.018 0.000 0.823 99 V N 4.056 123.984 119.914 0.024 0.000 2.788 99 V HA -0.093 4.027 4.120 -0.000 0.000 0.307 99 V C 0.773 176.875 176.094 0.013 0.000 1.069 99 V CA 0.653 62.978 62.300 0.041 0.000 1.173 99 V CB -0.103 31.765 31.823 0.075 0.000 0.925 99 V HN 0.519 nan 8.190 nan 0.000 0.492 100 Q N 2.791 122.590 119.800 -0.001 0.000 2.307 100 Q HA 0.492 4.832 4.340 -0.000 0.000 0.262 100 Q C -1.012 174.965 176.000 -0.038 0.000 0.961 100 Q CA -0.657 55.135 55.803 -0.017 0.000 0.882 100 Q CB 2.222 30.949 28.738 -0.019 0.000 1.264 100 Q HN 0.579 nan 8.270 nan 0.000 0.446 101 V N 4.740 124.637 119.914 -0.028 0.000 2.432 101 V HA 0.115 4.235 4.120 -0.000 0.000 0.275 101 V C 0.787 176.857 176.094 -0.041 0.000 1.043 101 V CA 0.071 62.348 62.300 -0.037 0.000 0.925 101 V CB 0.983 32.801 31.823 -0.009 0.000 0.985 101 V HN 0.791 nan 8.190 nan 0.000 0.466 102 L N 3.549 124.737 121.223 -0.058 0.000 2.556 102 L HA 0.199 4.539 4.340 -0.000 0.000 0.226 102 L C 1.042 177.883 176.870 -0.049 0.000 1.089 102 L CA 0.292 55.102 54.840 -0.049 0.000 0.864 102 L CB 0.340 42.370 42.059 -0.048 0.000 1.067 102 L HN 0.771 nan 8.230 nan 0.000 0.477 103 S N -1.372 114.291 115.700 -0.062 0.000 2.689 103 S HA 0.688 5.158 4.470 -0.000 0.000 0.306 103 S C -2.671 171.910 174.600 -0.031 0.000 1.104 103 S CA -1.430 56.727 58.200 -0.070 0.000 0.973 103 S CB 1.385 64.503 63.200 -0.137 0.000 1.121 103 S HN -0.222 nan 8.310 nan 0.000 0.523 104 P HA 0.210 nan 4.420 nan 0.000 0.269 104 P C -0.838 176.508 177.300 0.077 0.000 1.215 104 P CA -0.236 62.875 63.100 0.018 0.000 0.780 104 P CB 0.225 31.930 31.700 0.009 0.000 0.898 105 Q N 2.189 122.054 119.800 0.108 0.000 2.835 105 Q HA 0.347 4.687 4.340 -0.000 0.000 0.235 105 Q C -0.313 175.759 176.000 0.121 0.000 1.313 105 Q CA 0.268 56.196 55.803 0.208 0.000 1.053 105 Q CB -0.163 28.644 28.738 0.115 0.000 1.443 105 Q HN 0.468 nan 8.270 nan 0.000 0.576 106 I N 0.472 121.150 120.570 0.179 0.000 2.533 106 I HA 0.621 4.790 4.170 -0.000 0.000 0.290 106 I C -0.380 175.807 176.117 0.117 0.000 1.056 106 I CA -1.032 60.313 61.300 0.075 0.000 1.057 106 I CB 2.094 40.122 38.000 0.047 0.000 1.240 106 I HN 0.255 nan 8.210 nan 0.000 0.423 107 A N 5.522 128.336 122.820 -0.010 0.000 2.322 107 A HA 0.896 5.216 4.320 -0.000 0.000 0.327 107 A C -0.893 176.626 177.584 -0.110 0.000 1.134 107 A CA -0.583 51.436 52.037 -0.030 0.000 0.831 107 A CB 1.661 20.564 19.000 -0.162 0.000 1.288 107 A HN 0.419 nan 8.150 nan 0.000 0.472 108 V N 1.248 121.067 119.914 -0.159 0.000 2.409 108 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 108 V C -0.527 175.368 176.094 -0.331 0.000 1.020 108 V CA -0.458 61.712 62.300 -0.216 0.000 0.848 108 V CB 1.321 33.063 31.823 -0.135 0.000 0.990 108 V HN 0.623 nan 8.190 nan 0.000 0.430 109 V N 4.101 123.703 119.914 -0.519 0.000 2.435 109 V HA 0.563 4.683 4.120 -0.000 0.000 0.290 109 V C 0.348 176.297 176.094 -0.242 0.000 1.030 109 V CA -0.246 61.751 62.300 -0.505 0.000 0.881 109 V CB 1.918 33.256 31.823 -0.809 0.000 0.983 109 V HN 0.933 nan 8.190 nan 0.000 0.445 110 T N 2.115 116.558 114.554 -0.185 0.000 2.940 110 T HA 0.322 4.672 4.350 -0.000 0.000 0.288 110 T C 1.094 175.461 174.700 -0.555 0.000 1.033 110 T CA -0.126 61.855 62.100 -0.198 0.000 1.033 110 T CB 1.265 69.989 68.868 -0.240 0.000 1.079 110 T HN 0.973 nan 8.240 nan 0.000 0.496 111 H N 0.644 119.146 119.070 -0.946 0.000 2.457 111 H HA -0.088 4.467 4.556 -0.000 0.000 0.297 111 H C 1.417 176.215 175.328 -0.884 0.000 1.092 111 H CA 1.790 56.768 56.048 -1.783 0.000 1.309 111 H CB -0.187 28.683 29.762 -1.486 0.000 1.382 111 H HN 0.559 nan 8.280 nan 0.000 0.535 112 D N -0.023 119.784 120.400 -0.990 0.000 2.363 112 D HA 0.030 4.670 4.640 -0.000 0.000 0.226 112 D C 1.690 177.796 176.300 -0.324 0.000 1.020 112 D CA 0.680 54.337 54.000 -0.573 0.000 0.892 112 D CB -0.497 39.981 40.800 -0.536 0.000 0.900 112 D HN 0.704 nan 8.370 nan 0.000 0.531 113 G N 0.106 108.723 108.800 -0.306 0.000 2.157 113 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.239 113 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.239 113 G C 0.255 175.063 174.900 -0.153 0.000 0.982 113 G CA 0.287 45.311 45.100 -0.126 0.000 0.650 113 G HN 0.756 nan 8.290 nan 0.000 0.527 114 S N -0.534 115.023 115.700 -0.238 0.000 2.545 114 S HA 0.736 5.205 4.470 -0.000 0.000 0.275 114 S C 0.057 174.424 174.600 -0.389 0.000 1.299 114 S CA -0.408 57.622 58.200 -0.282 0.000 1.048 114 S CB 2.779 65.834 63.200 -0.242 0.000 0.938 114 S HN 0.975 nan 8.310 nan 0.000 0.496 115 V N 3.979 123.510 119.914 -0.638 0.000 2.581 115 V HA 0.519 4.639 4.120 -0.000 0.000 0.303 115 V C -0.196 175.446 176.094 -0.753 0.000 1.041 115 V CA -0.695 61.125 62.300 -0.800 0.000 0.907 115 V CB 1.687 32.740 31.823 -1.283 0.000 0.994 115 V HN 0.998 nan 8.190 nan 0.000 0.442 116 M N 4.897 124.221 119.600 -0.459 0.000 2.197 116 M HA 0.558 5.038 4.480 -0.000 0.000 0.301 116 M C -2.007 174.254 176.300 -0.065 0.000 0.987 116 M CA -0.519 54.628 55.300 -0.255 0.000 0.921 116 M CB 1.742 34.242 32.600 -0.166 0.000 1.569 116 M HN 0.667 nan 8.290 nan 0.000 0.431 117 F N 6.700 126.561 119.950 -0.149 0.000 2.499 117 F HA 0.596 5.123 4.527 -0.001 0.000 0.333 117 F C -1.492 174.296 175.800 -0.020 0.000 1.138 117 F CA -1.125 56.855 58.000 -0.034 0.000 0.945 117 F CB 0.994 40.077 39.000 0.137 0.000 1.181 117 F HN 0.450 nan 8.300 nan 0.000 0.435 118 I N 8.415 128.795 120.570 -0.317 0.000 2.750 118 I HA 0.250 4.420 4.170 -0.000 0.000 0.279 118 I C -2.489 173.341 176.117 -0.479 0.000 1.206 118 I CA -1.598 59.476 61.300 -0.376 0.000 1.101 118 I CB 0.844 38.711 38.000 -0.221 0.000 1.431 118 I HN 0.313 nan 8.210 nan 0.000 0.551 119 P HA 0.274 nan 4.420 nan 0.000 0.280 119 P C -0.282 176.865 177.300 -0.256 0.000 1.244 119 P CA -0.135 62.692 63.100 -0.454 0.000 0.784 119 P CB 1.550 32.943 31.700 -0.512 0.000 0.913 120 A N 3.887 126.586 122.820 -0.203 0.000 2.331 120 A HA 0.425 4.745 4.320 -0.000 0.000 0.283 120 A C -0.003 177.491 177.584 -0.149 0.000 1.142 120 A CA -0.243 51.754 52.037 -0.067 0.000 0.812 120 A CB 0.252 19.242 19.000 -0.016 0.000 1.074 120 A HN 0.592 nan 8.150 nan 0.000 0.497 121 Q N 0.848 120.465 119.800 -0.304 0.000 2.389 121 Q HA 0.455 4.795 4.340 -0.000 0.000 0.277 121 Q C -0.944 174.802 176.000 -0.424 0.000 1.082 121 Q CA -0.792 54.784 55.803 -0.379 0.000 0.810 121 Q CB 2.859 31.329 28.738 -0.448 0.000 1.374 121 Q HN 0.764 nan 8.270 nan 0.000 0.422 122 R N 1.941 122.317 120.500 -0.206 0.000 2.295 122 R HA 0.494 4.834 4.340 -0.000 0.000 0.324 122 R C -1.570 174.723 176.300 -0.012 0.000 0.968 122 R CA -0.582 55.452 56.100 -0.110 0.000 0.837 122 R CB 0.788 31.058 30.300 -0.049 0.000 1.133 122 R HN 0.562 nan 8.270 nan 0.000 0.450 123 L N 2.831 124.115 121.223 0.103 0.000 2.341 123 L HA 0.430 4.770 4.340 -0.000 0.000 0.278 123 L C -1.055 175.972 176.870 0.261 0.000 1.005 123 L CA 0.033 55.004 54.840 0.218 0.000 0.818 123 L CB 2.259 44.547 42.059 0.382 0.000 1.259 123 L HN 0.475 nan 8.230 nan 0.000 0.418 124 S N 5.562 121.385 115.700 0.206 0.000 2.429 124 S HA 0.696 5.166 4.470 -0.000 0.000 0.302 124 S C -0.756 174.002 174.600 0.264 0.000 1.115 124 S CA -0.362 57.952 58.200 0.190 0.000 1.095 124 S CB 0.153 63.402 63.200 0.082 0.000 0.987 124 S HN 0.506 nan 8.310 nan 0.000 0.474 125 F N 0.384 120.335 119.950 0.003 0.000 2.629 125 F HA 0.692 5.218 4.527 -0.001 0.000 0.316 125 F C -0.678 175.117 175.800 -0.008 0.000 1.081 125 F CA -1.700 56.293 58.000 -0.011 0.000 0.954 125 F CB 1.002 39.982 39.000 -0.034 0.000 1.337 125 F HN 0.230 nan 8.300 nan 0.000 0.474 126 M N 3.242 122.820 119.600 -0.036 0.000 2.307 126 M HA 0.340 4.820 4.480 -0.000 0.000 0.346 126 M C -0.727 175.427 176.300 -0.242 0.000 1.552 126 M CA 0.055 55.285 55.300 -0.117 0.000 1.116 126 M CB 0.370 32.975 32.600 0.008 0.000 1.889 126 M HN 0.731 nan 8.290 nan 0.000 0.460 127 c N 3.681 122.093 118.600 -0.313 0.000 2.989 127 c HA 0.363 4.933 4.570 -0.000 0.000 0.397 127 c C -1.406 172.601 174.090 -0.138 0.000 1.022 127 c CA -0.993 55.179 56.329 -0.262 0.000 1.232 127 c CB 1.408 43.593 42.510 -0.542 0.000 1.638 127 c HN 0.880 nan 8.230 nan 0.000 0.534 128 D N 6.513 126.876 120.400 -0.062 0.000 2.347 128 D HA 0.440 5.080 4.640 -0.000 0.000 0.235 128 D C -1.483 174.798 176.300 -0.032 0.000 1.149 128 D CA -1.767 52.208 54.000 -0.042 0.000 0.850 128 D CB 1.611 42.392 40.800 -0.032 0.000 1.061 128 D HN 0.557 nan 8.370 nan 0.000 0.487 129 P HA 0.095 nan 4.420 nan 0.000 0.253 129 P C -0.223 177.034 177.300 -0.071 0.000 1.459 129 P CA -0.308 62.774 63.100 -0.030 0.000 0.908 129 P CB -0.144 31.586 31.700 0.049 0.000 1.470 130 T N 0.843 115.360 114.554 -0.062 0.000 2.867 130 T HA 0.326 4.675 4.350 -0.000 0.000 0.297 130 T C 1.465 176.114 174.700 -0.086 0.000 0.989 130 T CA 1.530 63.597 62.100 -0.055 0.000 1.159 130 T CB -0.076 68.768 68.868 -0.040 0.000 0.928 130 T HN 0.392 nan 8.240 nan 0.000 0.538 131 G N 2.315 111.073 108.800 -0.069 0.000 2.175 131 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 131 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 131 G C 1.068 175.904 174.900 -0.108 0.000 0.982 131 G CA 0.190 45.243 45.100 -0.079 0.000 0.641 131 G HN 0.689 nan 8.290 nan 0.000 0.527 132 V N 1.807 121.644 119.914 -0.129 0.000 2.626 132 V HA -0.048 4.071 4.120 -0.000 0.000 0.252 132 V C 2.325 178.416 176.094 -0.004 0.000 1.067 132 V CA 2.784 65.007 62.300 -0.128 0.000 1.081 132 V CB -0.194 31.579 31.823 -0.082 0.000 0.686 132 V HN 0.677 nan 8.190 nan 0.000 0.468 133 D N -0.216 120.186 120.400 0.003 0.000 2.349 133 D HA -0.006 4.634 4.640 -0.000 0.000 0.224 133 D C 1.107 177.403 176.300 -0.008 0.000 1.029 133 D CA 0.785 54.792 54.000 0.011 0.000 0.879 133 D CB 0.085 40.894 40.800 0.014 0.000 0.906 133 D HN 0.610 nan 8.370 nan 0.000 0.528 134 S N -0.595 115.091 115.700 -0.024 0.000 2.768 134 S HA 0.258 4.728 4.470 -0.000 0.000 0.300 134 S C 1.011 175.595 174.600 -0.027 0.000 1.122 134 S CA -0.675 57.510 58.200 -0.026 0.000 0.995 134 S CB 2.592 65.772 63.200 -0.033 0.000 1.195 134 S HN -0.007 nan 8.310 nan 0.000 0.547 135 E N 0.260 120.445 120.200 -0.025 0.000 2.076 135 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 135 E C 1.606 178.189 176.600 -0.029 0.000 0.979 135 E CA 1.052 57.439 56.400 -0.021 0.000 0.807 135 E CB -0.136 29.554 29.700 -0.017 0.000 0.761 135 E HN 0.751 nan 8.360 nan 0.000 0.454 136 E N 0.432 120.610 120.200 -0.037 0.000 2.427 136 E HA 0.046 4.396 4.350 -0.000 0.000 0.196 136 E C 1.183 177.741 176.600 -0.070 0.000 1.028 136 E CA 0.759 57.132 56.400 -0.044 0.000 0.864 136 E CB -0.201 29.475 29.700 -0.040 0.000 0.813 136 E HN 0.287 nan 8.360 nan 0.000 0.514 137 G N 1.246 109.991 108.800 -0.091 0.000 2.698 137 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.233 137 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.233 137 G C -0.275 174.483 174.900 -0.237 0.000 1.352 137 G CA 0.085 45.086 45.100 -0.164 0.000 0.879 137 G HN 0.758 nan 8.290 nan 0.000 0.567 138 A N -1.328 121.220 122.820 -0.453 0.000 2.354 138 A HA 0.949 5.269 4.320 -0.000 0.000 0.321 138 A C 0.104 177.457 177.584 -0.384 0.000 1.125 138 A CA 0.583 52.349 52.037 -0.450 0.000 0.799 138 A CB 1.787 20.426 19.000 -0.601 0.000 1.293 138 A HN 1.631 nan 8.150 nan 0.000 0.452 139 T N 0.550 115.012 114.554 -0.153 0.000 2.824 139 T HA 0.560 4.910 4.350 -0.000 0.000 0.282 139 T C -0.796 173.959 174.700 0.092 0.000 0.993 139 T CA -0.216 61.885 62.100 0.002 0.000 0.967 139 T CB 0.719 69.587 68.868 0.000 0.000 0.960 139 T HN 0.733 nan 8.240 nan 0.000 0.441 140 c N 2.204 120.934 118.600 0.216 0.000 2.889 140 c HA 1.005 5.575 4.570 -0.000 0.000 0.307 140 c C -0.036 174.187 174.090 0.222 0.000 1.251 140 c CA -0.652 55.819 56.329 0.236 0.000 1.593 140 c CB 1.292 43.988 42.510 0.309 0.000 2.104 140 c HN 1.090 nan 8.230 nan 0.000 0.476 141 A N 0.797 123.753 122.820 0.227 0.000 2.515 141 A HA 0.898 5.218 4.320 -0.000 0.000 0.298 141 A C -1.479 176.173 177.584 0.113 0.000 1.059 141 A CA -0.486 51.623 52.037 0.120 0.000 0.698 141 A CB 1.639 20.677 19.000 0.062 0.000 1.289 141 A HN 1.418 nan 8.150 nan 0.000 0.404 142 V N 1.831 121.686 119.914 -0.098 0.000 2.777 142 V HA 0.535 4.655 4.120 -0.000 0.000 0.306 142 V C -1.172 174.744 176.094 -0.296 0.000 1.112 142 V CA -0.747 61.398 62.300 -0.258 0.000 0.917 142 V CB 2.027 33.437 31.823 -0.689 0.000 1.018 142 V HN 0.904 nan 8.190 nan 0.000 0.426 143 K N 5.621 125.841 120.400 -0.300 0.000 2.172 143 K HA 0.571 4.891 4.320 -0.000 0.000 0.276 143 K C -1.465 174.715 176.600 -0.700 0.000 1.013 143 K CA -0.135 55.958 56.287 -0.322 0.000 0.913 143 K CB 1.565 33.953 32.500 -0.187 0.000 1.055 143 K HN 0.550 nan 8.250 nan 0.000 0.461 144 F N 0.369 120.073 119.950 -0.410 0.000 2.495 144 F HA 0.591 5.117 4.527 -0.001 0.000 0.327 144 F C 0.764 176.324 175.800 -0.399 0.000 1.103 144 F CA -0.273 57.513 58.000 -0.356 0.000 0.949 144 F CB 2.412 41.394 39.000 -0.029 0.000 1.142 144 F HN 0.658 nan 8.300 nan 0.000 0.457 145 G N 0.402 109.092 108.800 -0.183 0.000 2.495 145 G HA2 0.362 4.322 3.960 -0.000 0.000 0.294 145 G HA3 0.362 4.322 3.960 -0.000 0.000 0.294 145 G C -1.566 173.536 174.900 0.337 0.000 1.397 145 G CA -0.902 44.246 45.100 0.080 0.000 0.790 145 G HN 0.598 nan 8.290 nan 0.000 0.486 146 S N -0.641 115.263 115.700 0.340 0.000 2.560 146 S HA 0.110 4.580 4.470 -0.000 0.000 0.284 146 S C 0.945 175.803 174.600 0.430 0.000 1.327 146 S CA 0.023 58.449 58.200 0.376 0.000 1.055 146 S CB 0.288 63.708 63.200 0.367 0.000 0.868 146 S HN 0.570 nan 8.310 nan 0.000 0.506 147 W N 4.036 125.456 121.300 0.200 0.000 2.494 147 W HA 0.034 4.695 4.660 0.002 0.000 0.286 147 W C 1.205 177.733 176.519 0.014 0.000 1.218 147 W CA 1.327 58.729 57.345 0.095 0.000 1.313 147 W CB 0.103 29.596 29.460 0.056 0.000 1.105 147 W HN 0.712 nan 8.180 nan 0.000 0.561 148 V N -3.527 116.435 119.914 0.079 0.000 3.502 148 V HA 0.267 4.387 4.120 -0.000 0.000 0.288 148 V C -0.608 175.408 176.094 -0.129 0.000 1.461 148 V CA -0.199 62.038 62.300 -0.105 0.000 1.029 148 V CB -0.875 30.854 31.823 -0.156 0.000 0.843 148 V HN -0.081 nan 8.190 nan 0.000 0.438 149 Y N 2.709 123.092 120.300 0.139 0.000 2.330 149 Y HA 0.710 5.260 4.550 -0.001 0.000 0.336 149 Y C 1.103 177.020 175.900 0.027 0.000 1.036 149 Y CA -0.254 57.907 58.100 0.102 0.000 1.125 149 Y CB 1.678 40.213 38.460 0.125 0.000 1.194 149 Y HN 0.314 nan 8.280 nan 0.000 0.469 150 S N 0.851 116.552 115.700 0.003 0.000 2.655 150 S HA 0.298 4.767 4.470 -0.000 0.000 0.265 150 S C 1.532 175.968 174.600 -0.274 0.000 1.240 150 S CA -0.226 57.635 58.200 -0.565 0.000 0.986 150 S CB 0.983 63.642 63.200 -0.901 0.000 0.985 150 S HN 0.910 nan 8.310 nan 0.000 0.562 151 G N -0.170 108.380 108.800 -0.416 0.000 2.470 151 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.220 151 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.220 151 G C 0.791 175.665 174.900 -0.044 0.000 1.121 151 G CA 0.326 45.305 45.100 -0.202 0.000 0.766 151 G HN 0.611 nan 8.290 nan 0.000 0.553 152 F N 0.727 120.609 119.950 -0.114 0.000 2.502 152 F HA 0.174 4.701 4.527 -0.000 0.000 0.298 152 F C 2.360 178.131 175.800 -0.050 0.000 1.111 152 F CA 0.561 58.520 58.000 -0.068 0.000 1.445 152 F CB 0.062 39.022 39.000 -0.067 0.000 1.081 152 F HN 0.231 nan 8.300 nan 0.000 0.558 153 E N -0.696 119.587 120.200 0.139 0.000 2.207 153 E HA 0.258 4.608 4.350 -0.000 0.000 0.197 153 E C 0.231 176.798 176.600 -0.055 0.000 0.914 153 E CA 0.413 56.839 56.400 0.043 0.000 0.914 153 E CB 0.603 30.381 29.700 0.130 0.000 0.893 153 E HN 0.043 nan 8.360 nan 0.000 0.479 154 I N 1.798 122.356 120.570 -0.020 0.000 2.389 154 I HA 0.266 4.436 4.170 -0.000 0.000 0.288 154 I C -0.891 175.244 176.117 0.031 0.000 0.999 154 I CA -0.883 60.410 61.300 -0.013 0.000 1.129 154 I CB 1.530 39.538 38.000 0.013 0.000 1.288 154 I HN -0.003 nan 8.210 nan 0.000 0.444 155 D N 6.750 127.171 120.400 0.036 0.000 2.193 155 D HA 0.558 5.198 4.640 -0.000 0.000 0.249 155 D C -0.792 175.541 176.300 0.055 0.000 1.034 155 D CA -0.134 53.891 54.000 0.043 0.000 0.902 155 D CB 1.451 42.278 40.800 0.045 0.000 1.182 155 D HN 0.295 nan 8.370 nan 0.000 0.436 156 L N 2.484 123.741 121.223 0.056 0.000 2.334 156 L HA 0.575 4.915 4.340 -0.000 0.000 0.272 156 L C 0.182 177.082 176.870 0.050 0.000 1.020 156 L CA -0.826 54.050 54.840 0.060 0.000 0.812 156 L CB 1.462 43.561 42.059 0.067 0.000 1.264 156 L HN 0.465 nan 8.230 nan 0.000 0.439 157 K N -0.138 120.290 120.400 0.046 0.000 2.575 157 K HA 0.641 4.960 4.320 -0.000 0.000 0.279 157 K C -1.290 175.325 176.600 0.027 0.000 0.969 157 K CA -0.764 55.545 56.287 0.037 0.000 0.868 157 K CB 2.141 34.662 32.500 0.036 0.000 1.457 157 K HN 0.581 nan 8.250 nan 0.000 0.426 158 T N -1.620 112.947 114.554 0.023 0.000 2.940 158 T HA 0.310 4.659 4.350 -0.000 0.000 0.288 158 T C 0.018 174.724 174.700 0.010 0.000 1.033 158 T CA -0.722 61.386 62.100 0.013 0.000 1.033 158 T CB 1.484 70.366 68.868 0.023 0.000 1.079 158 T HN 0.526 nan 8.240 nan 0.000 0.496 159 D N 0.244 120.645 120.400 0.002 0.000 2.289 159 D HA 0.124 4.764 4.640 -0.000 0.000 0.207 159 D C 0.749 177.053 176.300 0.007 0.000 0.966 159 D CA 1.007 55.008 54.000 0.002 0.000 0.868 159 D CB 0.561 41.358 40.800 -0.004 0.000 0.943 159 D HN 0.677 nan 8.370 nan 0.000 0.514 160 T N -1.004 113.556 114.554 0.010 0.000 2.802 160 T HA 0.127 4.477 4.350 -0.000 0.000 0.311 160 T C -0.831 173.880 174.700 0.019 0.000 1.405 160 T CA -0.630 61.477 62.100 0.013 0.000 1.016 160 T CB 1.670 70.545 68.868 0.011 0.000 1.352 160 T HN -0.400 nan 8.240 nan 0.000 0.498 161 D N 0.954 121.364 120.400 0.017 0.000 2.323 161 D HA 0.089 4.729 4.640 -0.000 0.000 0.209 161 D C 0.384 176.694 176.300 0.017 0.000 0.973 161 D CA 0.746 54.757 54.000 0.019 0.000 0.874 161 D CB 0.334 41.143 40.800 0.014 0.000 0.930 161 D HN 0.355 nan 8.370 nan 0.000 0.521 162 Q N 0.935 120.745 119.800 0.016 0.000 2.314 162 Q HA 0.201 4.541 4.340 -0.000 0.000 0.257 162 Q C -0.184 175.830 176.000 0.023 0.000 0.975 162 Q CA -0.342 55.469 55.803 0.014 0.000 0.933 162 Q CB 1.857 30.602 28.738 0.010 0.000 1.195 162 Q HN -0.055 nan 8.270 nan 0.000 0.426 163 V N 2.995 122.922 119.914 0.021 0.000 2.599 163 V HA -0.097 4.023 4.120 -0.000 0.000 0.300 163 V C 0.578 176.691 176.094 0.032 0.000 1.034 163 V CA -0.067 62.256 62.300 0.037 0.000 1.115 163 V CB 0.594 32.421 31.823 0.006 0.000 0.934 163 V HN 0.624 nan 8.190 nan 0.000 0.485 164 D N 4.737 125.165 120.400 0.047 0.000 2.363 164 D HA 0.101 4.741 4.640 -0.000 0.000 0.263 164 D C 0.509 176.837 176.300 0.046 0.000 1.258 164 D CA 0.295 54.319 54.000 0.040 0.000 0.907 164 D CB 0.620 41.446 40.800 0.042 0.000 1.107 164 D HN 0.474 nan 8.370 nan 0.000 0.495 165 L N 2.837 124.084 121.223 0.040 0.000 2.769 165 L HA 0.056 4.396 4.340 -0.000 0.000 0.240 165 L C 1.952 178.873 176.870 0.086 0.000 1.163 165 L CA -0.080 54.796 54.840 0.060 0.000 0.962 165 L CB 0.035 42.095 42.059 0.001 0.000 1.258 165 L HN 0.344 nan 8.230 nan 0.000 0.513 166 S N -2.269 113.469 115.700 0.063 0.000 2.515 166 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 166 S C 1.495 176.136 174.600 0.070 0.000 0.987 166 S CA 0.584 58.820 58.200 0.061 0.000 0.936 166 S CB 0.029 63.256 63.200 0.045 0.000 0.766 166 S HN 0.268 nan 8.310 nan 0.000 0.528 167 S N 0.009 115.750 115.700 0.067 0.000 2.593 167 S HA 0.323 4.793 4.470 -0.000 0.000 0.236 167 S C -0.272 174.363 174.600 0.058 0.000 0.991 167 S CA -0.721 57.502 58.200 0.038 0.000 0.963 167 S CB -0.202 62.975 63.200 -0.038 0.000 0.865 167 S HN 0.628 nan 8.310 nan 0.000 0.488 168 Y N 2.850 123.155 120.300 0.008 0.000 2.620 168 Y HA 0.104 4.654 4.550 0.000 0.000 0.330 168 Y C 0.144 176.106 175.900 0.104 0.000 1.186 168 Y CA -0.790 57.335 58.100 0.042 0.000 1.467 168 Y CB 0.081 38.562 38.460 0.036 0.000 1.262 168 Y HN 0.277 nan 8.280 nan 0.000 0.550 169 Y N 6.644 126.614 120.300 -0.551 0.000 2.815 169 Y HA 0.085 4.636 4.550 0.000 0.000 0.346 169 Y C 1.100 176.924 175.900 -0.127 0.000 1.267 169 Y CA -0.308 57.600 58.100 -0.320 0.000 1.604 169 Y CB 0.177 38.412 38.460 -0.376 0.000 1.218 169 Y HN 0.821 nan 8.280 nan 0.000 0.527 170 A N 3.783 126.488 122.820 -0.191 0.000 1.948 170 A HA -0.184 4.135 4.320 -0.000 0.000 0.220 170 A C 1.853 179.186 177.584 -0.418 0.000 1.177 170 A CA 2.101 54.016 52.037 -0.203 0.000 0.636 170 A CB -0.548 18.387 19.000 -0.108 0.000 0.815 170 A HN 0.658 nan 8.150 nan 0.000 0.449 171 S N -0.342 114.742 115.700 -1.026 0.000 2.561 171 S HA 0.271 4.741 4.470 -0.000 0.000 0.245 171 S C 0.492 174.652 174.600 -0.733 0.000 1.001 171 S CA 0.148 57.874 58.200 -0.790 0.000 1.002 171 S CB -0.097 62.752 63.200 -0.585 0.000 0.805 171 S HN 0.561 nan 8.310 nan 0.000 0.458 172 S N 1.654 117.017 115.700 -0.562 0.000 2.576 172 S HA 0.119 4.588 4.470 -0.000 0.000 0.272 172 S C 1.416 176.019 174.600 0.004 0.000 1.352 172 S CA -0.235 57.951 58.200 -0.024 0.000 1.021 172 S CB 0.445 63.710 63.200 0.109 0.000 0.887 172 S HN 0.196 nan 8.310 nan 0.000 0.542 173 K N 1.445 121.861 120.400 0.027 0.000 2.283 173 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 173 K C -0.361 175.996 176.600 -0.405 0.000 1.048 173 K CA 1.167 57.318 56.287 -0.227 0.000 0.948 173 K CB -0.268 32.017 32.500 -0.358 0.000 0.742 173 K HN 0.657 nan 8.250 nan 0.000 0.458 174 Y N 0.907 121.315 120.300 0.179 0.000 2.425 174 Y HA 0.198 4.747 4.550 -0.001 0.000 0.344 174 Y C 0.183 176.245 175.900 0.270 0.000 0.969 174 Y CA -1.407 56.834 58.100 0.236 0.000 1.052 174 Y CB 1.507 40.146 38.460 0.298 0.000 1.215 174 Y HN -0.029 nan 8.280 nan 0.000 0.451 175 E N 2.569 122.957 120.200 0.313 0.000 2.214 175 E HA 0.521 4.871 4.350 -0.000 0.000 0.274 175 E C -1.124 175.508 176.600 0.053 0.000 0.977 175 E CA -0.852 55.645 56.400 0.161 0.000 0.827 175 E CB 1.558 31.312 29.700 0.091 0.000 1.130 175 E HN 0.374 nan 8.360 nan 0.000 0.394 176 I N 3.885 124.331 120.570 -0.207 0.000 2.371 176 I HA 0.041 4.211 4.170 -0.000 0.000 0.290 176 I C 1.032 177.100 176.117 -0.081 0.000 1.028 176 I CA -0.287 60.895 61.300 -0.197 0.000 1.345 176 I CB 0.693 38.427 38.000 -0.444 0.000 1.407 176 I HN 0.800 nan 8.210 nan 0.000 0.501 177 L N 4.299 125.517 121.223 -0.009 0.000 2.253 177 L HA 0.072 4.411 4.340 -0.000 0.000 0.205 177 L C 0.762 177.622 176.870 -0.017 0.000 1.078 177 L CA 0.581 55.416 54.840 -0.009 0.000 0.805 177 L CB -0.082 41.980 42.059 0.004 0.000 0.963 177 L HN 0.801 nan 8.230 nan 0.000 0.459 178 S N -1.007 114.687 115.700 -0.011 0.000 2.552 178 S HA 0.767 5.236 4.470 -0.000 0.000 0.272 178 S C -1.184 173.406 174.600 -0.016 0.000 1.150 178 S CA -0.357 57.833 58.200 -0.017 0.000 0.849 178 S CB 2.335 65.531 63.200 -0.006 0.000 1.113 178 S HN 0.080 nan 8.310 nan 0.000 0.458 179 A N 1.740 124.544 122.820 -0.027 0.000 2.442 179 A HA 0.821 5.141 4.320 -0.000 0.000 0.284 179 A C -0.166 177.402 177.584 -0.027 0.000 1.058 179 A CA -0.216 51.802 52.037 -0.033 0.000 0.738 179 A CB 1.080 20.047 19.000 -0.055 0.000 1.242 179 A HN 1.806 nan 8.150 nan 0.000 0.421 180 T N 0.025 114.562 114.554 -0.028 0.000 2.924 180 T HA 0.757 5.107 4.350 -0.000 0.000 0.291 180 T C -0.708 173.975 174.700 -0.027 0.000 1.045 180 T CA -0.646 61.445 62.100 -0.016 0.000 1.015 180 T CB 1.565 70.429 68.868 -0.006 0.000 1.103 180 T HN 0.862 nan 8.240 nan 0.000 0.496 181 Q N 0.949 120.751 119.800 0.003 0.000 2.290 181 Q HA 0.614 4.954 4.340 -0.000 0.000 0.269 181 Q C -1.416 174.604 176.000 0.034 0.000 1.016 181 Q CA -0.953 54.864 55.803 0.024 0.000 0.754 181 Q CB 1.752 30.551 28.738 0.102 0.000 1.247 181 Q HN 0.684 nan 8.270 nan 0.000 0.451 182 T N 1.218 115.790 114.554 0.030 0.000 2.861 182 T HA 0.443 4.792 4.350 -0.000 0.000 0.287 182 T C -0.641 174.081 174.700 0.037 0.000 1.003 182 T CA -0.845 61.272 62.100 0.029 0.000 0.977 182 T CB 1.891 70.771 68.868 0.019 0.000 0.996 182 T HN 0.570 nan 8.240 nan 0.000 0.448 183 R N 2.006 122.528 120.500 0.036 0.000 2.438 183 R HA 0.322 4.662 4.340 -0.000 0.000 0.287 183 R C -0.643 175.677 176.300 0.033 0.000 1.077 183 R CA -0.171 55.952 56.100 0.039 0.000 1.034 183 R CB 0.529 30.851 30.300 0.037 0.000 0.993 183 R HN 0.654 nan 8.270 nan 0.000 0.459 184 Q N 2.465 122.285 119.800 0.034 0.000 2.356 184 Q HA 0.363 4.703 4.340 -0.000 0.000 0.270 184 Q C -1.397 174.610 176.000 0.011 0.000 1.058 184 Q CA -0.974 54.844 55.803 0.025 0.000 0.802 184 Q CB 3.095 31.852 28.738 0.032 0.000 1.303 184 Q HN 0.368 nan 8.270 nan 0.000 0.444 185 V N 3.179 123.076 119.914 -0.027 0.000 2.328 185 V HA 0.233 4.352 4.120 -0.000 0.000 0.278 185 V C -0.361 175.578 176.094 -0.259 0.000 1.021 185 V CA -0.697 61.534 62.300 -0.116 0.000 0.838 185 V CB 1.263 33.026 31.823 -0.099 0.000 0.999 185 V HN 0.646 nan 8.190 nan 0.000 0.447 186 Q N 3.946 123.629 119.800 -0.195 0.000 2.241 186 Q HA 0.481 4.821 4.340 -0.000 0.000 0.254 186 Q C -0.824 175.055 176.000 -0.202 0.000 0.917 186 Q CA -0.412 55.323 55.803 -0.114 0.000 0.919 186 Q CB 1.988 30.869 28.738 0.237 0.000 1.237 186 Q HN 0.679 nan 8.270 nan 0.000 0.434 187 H N 2.235 121.381 119.070 0.126 0.000 2.489 187 H HA 0.375 4.931 4.556 -0.000 0.000 0.343 187 H C -0.815 174.549 175.328 0.061 0.000 1.086 187 H CA -0.252 55.887 56.048 0.151 0.000 1.198 187 H CB 0.891 30.688 29.762 0.059 0.000 1.490 187 H HN 0.539 nan 8.280 nan 0.000 0.504 188 Y N 0.030 120.400 120.300 0.117 0.000 2.468 188 Y HA 0.063 4.612 4.550 -0.000 0.000 0.342 188 Y C 1.671 177.585 175.900 0.024 0.000 1.021 188 Y CA -0.589 57.518 58.100 0.012 0.000 1.079 188 Y CB 2.071 40.465 38.460 -0.111 0.000 1.226 188 Y HN 0.549 nan 8.280 nan 0.000 0.460 189 S N 0.409 116.180 115.700 0.118 0.000 2.382 189 S HA -0.206 4.264 4.470 -0.000 0.000 0.228 189 S C 1.868 176.511 174.600 0.071 0.000 1.027 189 S CA 1.894 60.133 58.200 0.063 0.000 0.991 189 S CB -0.432 62.782 63.200 0.024 0.000 0.823 189 S HN 0.912 nan 8.310 nan 0.000 0.469 190 C N -0.361 118.988 119.300 0.081 0.000 2.446 190 C HA 0.318 4.778 4.460 -0.000 0.000 0.279 190 C C 1.042 176.079 174.990 0.079 0.000 1.366 190 C CA -1.342 57.711 59.018 0.058 0.000 1.763 190 C CB -1.732 26.026 27.740 0.031 0.000 1.929 190 C HN 0.487 nan 8.230 nan 0.000 0.509 191 C N 1.548 120.921 119.300 0.122 0.000 2.381 191 C HA 0.463 4.922 4.460 -0.000 0.000 0.328 191 C C -1.446 173.644 174.990 0.167 0.000 1.190 191 C CA -0.510 58.602 59.018 0.156 0.000 1.369 191 C CB 1.136 29.008 27.740 0.219 0.000 2.029 191 C HN 0.339 nan 8.230 nan 0.000 0.448 192 P HA -0.041 nan 4.420 nan 0.000 0.225 192 P C 0.410 177.754 177.300 0.073 0.000 1.156 192 P CA 0.979 64.147 63.100 0.114 0.000 0.787 192 P CB 0.059 31.832 31.700 0.121 0.000 0.802 193 E N 2.095 122.305 120.200 0.017 0.000 2.344 193 E HA 0.131 4.481 4.350 -0.000 0.000 0.270 193 E C -2.438 173.967 176.600 -0.324 0.000 1.021 193 E CA -2.366 53.808 56.400 -0.377 0.000 0.887 193 E CB -0.235 29.256 29.700 -0.347 0.000 0.997 193 E HN 0.191 nan 8.360 nan 0.000 0.429 194 P HA 0.204 nan 4.420 nan 0.000 0.277 194 P C -1.167 175.908 177.300 -0.376 0.000 1.240 194 P CA -0.315 62.672 63.100 -0.188 0.000 0.798 194 P CB 0.342 31.945 31.700 -0.162 0.000 0.979 195 Y N 0.819 121.043 120.300 -0.127 0.000 2.429 195 Y HA 0.420 4.970 4.550 -0.000 0.000 0.342 195 Y C 0.650 176.528 175.900 -0.037 0.000 1.004 195 Y CA -1.016 57.030 58.100 -0.090 0.000 1.075 195 Y CB 1.615 39.987 38.460 -0.146 0.000 1.214 195 Y HN 0.107 nan 8.280 nan 0.000 0.455 196 I N 2.325 122.967 120.570 0.119 0.000 2.648 196 I HA 0.408 4.578 4.170 -0.000 0.000 0.304 196 I C -0.702 175.504 176.117 0.149 0.000 1.009 196 I CA -0.923 60.434 61.300 0.095 0.000 1.114 196 I CB 1.487 39.520 38.000 0.054 0.000 1.293 196 I HN 0.751 nan 8.210 nan 0.000 0.449 197 D N 2.347 122.811 120.400 0.106 0.000 2.596 197 D HA 0.549 5.189 4.640 -0.000 0.000 0.262 197 D C -1.368 174.966 176.300 0.056 0.000 1.210 197 D CA -0.582 53.456 54.000 0.063 0.000 0.873 197 D CB 1.828 42.629 40.800 0.002 0.000 1.408 197 D HN 0.115 nan 8.370 nan 0.000 0.441 198 V N 1.025 120.982 119.914 0.071 0.000 2.384 198 V HA 0.451 4.571 4.120 -0.000 0.000 0.287 198 V C -0.545 175.606 176.094 0.094 0.000 1.020 198 V CA -0.804 61.557 62.300 0.101 0.000 0.850 198 V CB 1.114 33.031 31.823 0.157 0.000 0.987 198 V HN 0.627 nan 8.190 nan 0.000 0.436 199 N N 4.241 122.969 118.700 0.046 0.000 2.462 199 N HA 0.309 5.048 4.740 -0.000 0.000 0.242 199 N C -0.866 174.628 175.510 -0.026 0.000 1.010 199 N CA -0.409 52.646 53.050 0.008 0.000 0.939 199 N CB 1.093 39.584 38.487 0.006 0.000 1.127 199 N HN 0.581 nan 8.380 nan 0.000 0.509 200 L N 5.153 126.325 121.223 -0.084 0.000 2.278 200 L HA 0.454 4.794 4.340 -0.000 0.000 0.287 200 L C -1.174 175.617 176.870 -0.133 0.000 1.072 200 L CA -0.296 54.419 54.840 -0.208 0.000 0.819 200 L CB 0.695 42.469 42.059 -0.476 0.000 1.176 200 L HN 0.268 nan 8.230 nan 0.000 0.435 201 V N 6.194 126.060 119.914 -0.080 0.000 2.407 201 V HA 0.502 4.621 4.120 -0.000 0.000 0.291 201 V C -0.389 175.706 176.094 0.002 0.000 1.018 201 V CA -0.687 61.604 62.300 -0.015 0.000 0.842 201 V CB 1.688 33.513 31.823 0.003 0.000 0.996 201 V HN 0.490 nan 8.190 nan 0.000 0.426 202 V N 4.737 124.688 119.914 0.062 0.000 2.448 202 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 202 V C -0.012 176.215 176.094 0.222 0.000 1.025 202 V CA -0.891 61.472 62.300 0.105 0.000 0.859 202 V CB 1.903 33.773 31.823 0.080 0.000 0.988 202 V HN 0.759 nan 8.190 nan 0.000 0.431 203 K N 5.001 125.499 120.400 0.163 0.000 2.263 203 K HA 0.646 4.966 4.320 -0.000 0.000 0.272 203 K C -1.106 175.622 176.600 0.213 0.000 1.033 203 K CA -0.272 56.098 56.287 0.139 0.000 0.884 203 K CB 1.245 33.768 32.500 0.038 0.000 1.107 203 K HN 0.665 nan 8.250 nan 0.000 0.460 204 F N 0.943 120.889 119.950 -0.007 0.000 2.650 204 F HA 0.687 5.214 4.527 -0.000 0.000 0.320 204 F C -0.751 175.086 175.800 0.062 0.000 1.091 204 F CA -1.342 56.668 58.000 0.018 0.000 0.962 204 F CB 1.263 40.277 39.000 0.024 0.000 1.363 204 F HN 0.425 nan 8.300 nan 0.000 0.482 205 R N -0.282 120.340 120.500 0.203 0.000 2.752 205 R HA 0.455 4.795 4.340 -0.000 0.000 0.271 205 R C -1.725 174.746 176.300 0.285 0.000 1.026 205 R CA -1.079 55.098 56.100 0.128 0.000 0.901 205 R CB 1.518 31.834 30.300 0.027 0.000 1.243 205 R HN 0.746 nan 8.270 nan 0.000 0.463 206 E N 2.201 122.512 120.200 0.184 0.000 2.413 206 E HA 0.007 4.357 4.350 -0.000 0.000 0.263 206 E C -0.128 176.477 176.600 0.008 0.000 1.015 206 E CA -0.330 56.093 56.400 0.038 0.000 0.916 206 E CB 0.709 30.400 29.700 -0.015 0.000 0.947 206 E HN 0.362 nan 8.360 nan 0.000 0.440 207 R N 3.412 123.886 120.500 -0.043 0.000 2.643 207 R HA 0.201 4.540 4.340 -0.000 0.000 0.270 207 R C -0.269 176.016 176.300 -0.025 0.000 1.061 207 R CA -0.001 56.089 56.100 -0.017 0.000 1.107 207 R CB 0.655 30.937 30.300 -0.031 0.000 0.999 207 R HN 0.363 nan 8.270 nan 0.000 0.460 208 R N 0.000 120.492 120.500 -0.014 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 208 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535