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 2wnj_1_E 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 0.000 176.250 176.300 -0.083 0.000 2.045 -8 D CA 0.000 53.912 54.000 -0.147 0.000 0.868 -8 D CB 0.000 40.730 40.800 -0.116 0.000 0.688 -7 Y N -0.097 120.193 120.300 -0.018 0.000 2.165 -7 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 -7 Y C 2.637 178.517 175.900 -0.033 0.000 1.155 -7 Y CA 1.680 59.765 58.100 -0.026 0.000 1.164 -7 Y CB -0.150 38.298 38.460 -0.021 0.000 0.978 -7 Y HN 0.379 nan 8.280 nan 0.000 0.513 -6 K N 0.834 121.317 120.400 0.137 0.000 2.044 -6 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 -6 K C 1.417 178.037 176.600 0.034 0.000 1.049 -6 K CA 2.262 58.590 56.287 0.068 0.000 0.927 -6 K CB -0.302 32.231 32.500 0.054 0.000 0.713 -6 K HN 0.192 nan 8.250 nan 0.000 0.443 -5 D N 0.758 121.173 120.400 0.025 0.000 2.117 -5 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 -5 D C 1.471 177.771 176.300 0.000 0.000 0.987 -5 D CA 1.255 55.260 54.000 0.010 0.000 0.829 -5 D CB -0.350 40.450 40.800 0.000 0.000 0.961 -5 D HN 0.353 nan 8.370 nan 0.000 0.460 -4 D N 0.873 121.281 120.400 0.014 0.000 2.117 -4 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 -4 D C 1.664 177.929 176.300 -0.057 0.000 0.987 -4 D CA 0.759 54.761 54.000 0.004 0.000 0.829 -4 D CB -0.226 40.611 40.800 0.062 0.000 0.961 -4 D HN 0.207 nan 8.370 nan 0.000 0.460 -3 D N 0.590 120.936 120.400 -0.090 0.000 2.117 -3 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 -3 D C 1.368 177.446 176.300 -0.370 0.000 0.982 -3 D CA 0.758 54.590 54.000 -0.280 0.000 0.828 -3 D CB 0.077 40.732 40.800 -0.243 0.000 0.967 -3 D HN 0.099 nan 8.370 nan 0.000 0.464 -2 D N 0.905 121.231 120.400 -0.124 0.000 2.133 -2 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 -2 D C 2.037 178.335 176.300 -0.002 0.000 0.997 -2 D CA 0.951 54.948 54.000 -0.004 0.000 0.840 -2 D CB -0.111 40.711 40.800 0.036 0.000 0.947 -2 D HN 0.277 nan 8.370 nan 0.000 0.452 -1 K N 0.183 120.566 120.400 -0.028 0.000 2.025 -1 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 -1 K C 2.416 179.006 176.600 -0.017 0.000 1.049 -1 K CA 0.500 56.781 56.287 -0.010 0.000 0.933 -1 K CB -0.227 32.267 32.500 -0.011 0.000 0.714 -1 K HN 0.143 nan 8.250 nan 0.000 0.438 0 L N 0.656 121.838 121.223 -0.067 0.000 2.013 0 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 0 L C 2.559 179.436 176.870 0.011 0.000 1.073 0 L CA 1.308 56.110 54.840 -0.064 0.000 0.753 0 L CB -0.756 41.224 42.059 -0.132 0.000 0.890 0 L HN 0.319 nan 8.230 nan 0.000 0.432 1 H N -0.499 118.571 119.070 -0.001 0.000 2.387 1 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 1 H C 2.634 177.960 175.328 -0.004 0.000 1.099 1 H CA 1.639 57.684 56.048 -0.004 0.000 1.315 1 H CB -0.514 29.247 29.762 -0.001 0.000 1.380 1 H HN 0.430 nan 8.280 nan 0.000 0.513 2 S N 0.474 116.247 115.700 0.122 0.000 2.368 2 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 2 S C 2.043 176.662 174.600 0.032 0.000 1.030 2 S CA 1.279 59.519 58.200 0.067 0.000 0.999 2 S CB -0.218 63.013 63.200 0.052 0.000 0.844 2 S HN 0.441 nan 8.310 nan 0.000 0.459 3 Q N 1.175 120.989 119.800 0.024 0.000 2.050 3 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 3 Q C 2.679 178.673 176.000 -0.010 0.000 0.980 3 Q CA 1.566 57.369 55.803 -0.001 0.000 0.840 3 Q CB -0.631 28.107 28.738 -0.001 0.000 0.898 3 Q HN 0.782 nan 8.270 nan 0.000 0.424 4 A N 1.368 124.198 122.820 0.018 0.000 1.908 4 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 4 A C 1.789 179.369 177.584 -0.007 0.000 1.181 4 A CA 1.766 53.810 52.037 0.013 0.000 0.627 4 A CB -0.564 18.468 19.000 0.053 0.000 0.818 4 A HN 0.305 nan 8.150 nan 0.000 0.445 5 N N -0.422 118.283 118.700 0.010 0.000 2.142 5 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 5 N C 1.576 177.057 175.510 -0.048 0.000 1.023 5 N CA 1.351 54.414 53.050 0.022 0.000 0.852 5 N CB -0.512 38.005 38.487 0.049 0.000 0.998 5 N HN 0.398 nan 8.380 nan 0.000 0.424 6 L N 0.930 122.088 121.223 -0.108 0.000 2.056 6 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 6 L C 2.026 178.708 176.870 -0.313 0.000 1.078 6 L CA 1.414 56.104 54.840 -0.249 0.000 0.749 6 L CB -0.559 41.393 42.059 -0.178 0.000 0.901 6 L HN 0.058 nan 8.230 nan 0.000 0.433 7 M N -0.850 118.638 119.600 -0.187 0.000 2.159 7 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 7 M C 2.453 178.637 176.300 -0.193 0.000 1.063 7 M CA 1.550 56.746 55.300 -0.174 0.000 1.110 7 M CB -1.155 31.390 32.600 -0.091 0.000 1.374 7 M HN 0.325 nan 8.290 nan 0.000 0.411 8 R N 0.355 120.773 120.500 -0.137 0.000 2.092 8 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 8 R C 2.213 178.413 176.300 -0.167 0.000 1.119 8 R CA 1.052 57.103 56.100 -0.081 0.000 0.970 8 R CB -0.283 30.030 30.300 0.022 0.000 0.864 8 R HN 0.252 nan 8.270 nan 0.000 0.440 9 L N 1.458 122.451 121.223 -0.383 0.000 2.017 9 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 9 L C 1.736 178.065 176.870 -0.900 0.000 1.073 9 L CA 1.886 56.170 54.840 -0.925 0.000 0.745 9 L CB -0.299 40.924 42.059 -1.394 0.000 0.894 9 L HN 0.055 nan 8.230 nan 0.000 0.432 10 K N -0.855 119.009 120.400 -0.893 0.000 2.097 10 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 10 K C 2.331 178.526 176.600 -0.676 0.000 1.050 10 K CA 1.425 57.089 56.287 -1.039 0.000 0.938 10 K CB -0.431 31.610 32.500 -0.765 0.000 0.718 10 K HN 0.471 nan 8.250 nan 0.000 0.442 11 S N 1.554 117.040 115.700 -0.357 0.000 2.368 11 S HA -0.160 4.309 4.470 -0.000 0.000 0.225 11 S C 1.506 176.025 174.600 -0.135 0.000 1.030 11 S CA 1.525 59.629 58.200 -0.160 0.000 0.999 11 S CB -0.171 62.972 63.200 -0.094 0.000 0.844 11 S HN 0.157 nan 8.310 nan 0.000 0.459 12 D N 1.191 121.487 120.400 -0.172 0.000 2.117 12 D HA -0.030 4.610 4.640 -0.000 0.000 0.197 12 D C 1.932 178.170 176.300 -0.103 0.000 0.987 12 D CA 0.999 54.945 54.000 -0.090 0.000 0.829 12 D CB -0.345 40.440 40.800 -0.024 0.000 0.961 12 D HN 0.405 nan 8.370 nan 0.000 0.460 13 L N -1.020 120.042 121.223 -0.268 0.000 2.072 13 L HA -0.022 4.318 4.340 -0.000 0.000 0.205 13 L C 2.138 179.060 176.870 0.085 0.000 1.079 13 L CA 0.865 55.597 54.840 -0.180 0.000 0.752 13 L CB -0.223 41.575 42.059 -0.435 0.000 0.906 13 L HN 0.034 nan 8.230 nan 0.000 0.436 14 F N -1.616 118.328 119.950 -0.011 0.000 2.559 14 F HA 0.069 4.596 4.527 -0.000 0.000 0.286 14 F C 2.193 178.004 175.800 0.019 0.000 1.108 14 F CA 0.043 58.055 58.000 0.019 0.000 1.436 14 F CB 0.140 39.144 39.000 0.006 0.000 1.130 14 F HN 0.047 nan 8.300 nan 0.000 0.584 15 N N 0.355 119.162 118.700 0.177 0.000 2.436 15 N HA 0.023 4.763 4.740 -0.000 0.000 0.178 15 N C 0.985 176.540 175.510 0.076 0.000 1.026 15 N CA 0.275 53.388 53.050 0.106 0.000 0.880 15 N CB 0.224 38.748 38.487 0.061 0.000 1.061 15 N HN 0.135 nan 8.380 nan 0.000 0.434 16 R N 0.439 120.976 120.500 0.061 0.000 2.515 16 R HA 0.337 4.676 4.340 -0.000 0.000 0.294 16 R C -0.404 175.936 176.300 0.065 0.000 1.021 16 R CA 0.054 56.184 56.100 0.051 0.000 1.081 16 R CB 0.819 31.140 30.300 0.033 0.000 1.263 16 R HN -0.086 nan 8.270 nan 0.000 0.557 17 S N 1.315 117.070 115.700 0.091 0.000 2.556 17 S HA 0.465 4.935 4.470 -0.000 0.000 0.271 17 S C -2.776 171.896 174.600 0.120 0.000 1.135 17 S CA -1.147 57.116 58.200 0.105 0.000 0.858 17 S CB 2.546 65.818 63.200 0.120 0.000 1.114 17 S HN 0.017 nan 8.310 nan 0.000 0.468 18 P HA 0.280 nan 4.420 nan 0.000 0.287 18 P C -0.473 176.910 177.300 0.138 0.000 1.294 18 P CA -0.509 62.655 63.100 0.106 0.000 0.776 18 P CB 0.307 32.057 31.700 0.083 0.000 0.889 19 M N 3.431 123.112 119.600 0.136 0.000 2.243 19 M HA -0.106 4.374 4.480 -0.000 0.000 0.365 19 M C 0.059 176.470 176.300 0.185 0.000 1.327 19 M CA 0.329 55.729 55.300 0.166 0.000 0.918 19 M CB -0.306 32.372 32.600 0.130 0.000 1.894 19 M HN 0.464 nan 8.290 nan 0.000 0.473 20 Y N 8.820 129.171 120.300 0.084 0.000 2.721 20 Y HA 0.070 4.620 4.550 -0.000 0.000 0.329 20 Y C -1.430 174.443 175.900 -0.045 0.000 1.211 20 Y CA -1.134 56.959 58.100 -0.012 0.000 1.512 20 Y CB 0.328 38.755 38.460 -0.056 0.000 1.249 20 Y HN 0.472 nan 8.280 nan 0.000 0.549 21 P HA 0.200 nan 4.420 nan 0.000 0.255 21 P C 0.211 177.162 177.300 -0.582 0.000 1.301 21 P CA 1.024 63.928 63.100 -0.325 0.000 0.817 21 P CB -0.242 31.337 31.700 -0.202 0.000 1.259 22 G N 1.420 109.327 108.800 -1.489 0.000 2.746 22 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.685 22 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.685 22 G C -3.097 171.051 174.900 -1.254 0.000 1.350 22 G CA -0.833 43.296 45.100 -1.620 0.000 0.837 22 G HN 0.090 nan 8.290 nan 0.000 0.564 23 P HA 0.463 nan 4.420 nan 0.000 0.272 23 P C 0.356 177.484 177.300 -0.287 0.000 1.230 23 P CA 0.693 63.499 63.100 -0.491 0.000 0.788 23 P CB 1.257 32.661 31.700 -0.494 0.000 0.949 24 T N -2.693 111.780 114.554 -0.135 0.000 2.812 24 T HA 0.343 4.693 4.350 -0.000 0.000 0.294 24 T C 1.015 175.717 174.700 0.004 0.000 1.159 24 T CA -0.871 61.212 62.100 -0.028 0.000 1.008 24 T CB 1.364 70.215 68.868 -0.028 0.000 1.289 24 T HN 0.190 nan 8.240 nan 0.000 0.514 25 K N 0.080 120.504 120.400 0.040 0.000 2.209 25 K HA -0.080 4.239 4.320 -0.000 0.000 0.204 25 K C 1.070 177.673 176.600 0.006 0.000 1.048 25 K CA 1.403 57.718 56.287 0.046 0.000 0.940 25 K CB -0.181 32.355 32.500 0.060 0.000 0.729 25 K HN 0.540 nan 8.250 nan 0.000 0.451 26 D N 0.691 121.091 120.400 -0.001 0.000 2.277 26 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 26 D C 0.220 176.514 176.300 -0.009 0.000 0.962 26 D CA 1.077 55.071 54.000 -0.009 0.000 0.865 26 D CB 0.136 40.932 40.800 -0.007 0.000 0.939 26 D HN 0.093 nan 8.370 nan 0.000 0.510 27 D N -0.009 120.384 120.400 -0.012 0.000 2.772 27 D HA 0.150 4.790 4.640 -0.000 0.000 0.326 27 D C -2.668 173.621 176.300 -0.019 0.000 1.207 27 D CA -1.824 52.172 54.000 -0.006 0.000 0.777 27 D CB 1.128 41.932 40.800 0.006 0.000 1.169 27 D HN -0.058 nan 8.370 nan 0.000 0.506 28 P HA 0.362 nan 4.420 nan 0.000 0.276 28 P C -0.828 176.460 177.300 -0.019 0.000 1.261 28 P CA -0.811 62.276 63.100 -0.022 0.000 0.800 28 P CB 1.620 33.328 31.700 0.014 0.000 1.066 29 L N 0.296 121.501 121.223 -0.029 0.000 2.431 29 L HA 0.500 4.839 4.340 -0.000 0.000 0.266 29 L C -0.767 176.123 176.870 0.033 0.000 0.978 29 L CA -0.080 54.756 54.840 -0.006 0.000 0.822 29 L CB 2.089 44.114 42.059 -0.056 0.000 1.310 29 L HN 0.250 nan 8.230 nan 0.000 0.409 30 T N 3.830 118.425 114.554 0.068 0.000 2.771 30 T HA 0.605 4.955 4.350 -0.000 0.000 0.281 30 T C -0.670 174.114 174.700 0.140 0.000 0.982 30 T CA -0.329 61.822 62.100 0.085 0.000 0.978 30 T CB 1.246 70.155 68.868 0.067 0.000 0.930 30 T HN 0.339 nan 8.240 nan 0.000 0.447 31 V N 4.112 124.111 119.914 0.142 0.000 2.398 31 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 31 V C 0.501 176.679 176.094 0.140 0.000 1.026 31 V CA -0.725 61.693 62.300 0.197 0.000 0.868 31 V CB 1.712 33.633 31.823 0.165 0.000 0.982 31 V HN 0.930 nan 8.190 nan 0.000 0.443 32 T N 6.994 121.633 114.554 0.141 0.000 2.806 32 T HA 0.639 4.988 4.350 -0.000 0.000 0.290 32 T C -0.322 174.401 174.700 0.039 0.000 0.966 32 T CA -0.157 61.987 62.100 0.073 0.000 1.060 32 T CB 0.531 69.429 68.868 0.050 0.000 0.927 32 T HN 0.343 nan 8.240 nan 0.000 0.485 33 L N 2.481 123.694 121.223 -0.016 0.000 2.365 33 L HA 0.821 5.160 4.340 -0.000 0.000 0.273 33 L C 0.453 177.211 176.870 -0.186 0.000 1.000 33 L CA -0.774 53.986 54.840 -0.134 0.000 0.819 33 L CB 2.130 44.109 42.059 -0.133 0.000 1.284 33 L HN 0.801 nan 8.230 nan 0.000 0.418 34 G N 1.565 110.153 108.800 -0.353 0.000 2.706 34 G HA2 0.700 4.660 3.960 -0.000 0.000 0.297 34 G HA3 0.700 4.660 3.960 -0.000 0.000 0.297 34 G C -1.787 172.766 174.900 -0.580 0.000 1.403 34 G CA -0.351 44.574 45.100 -0.293 0.000 0.954 34 G HN 0.220 nan 8.290 nan 0.000 0.500 35 F N 0.228 120.052 119.950 -0.210 0.000 2.480 35 F HA 0.621 5.148 4.527 -0.000 0.000 0.329 35 F C 0.532 176.174 175.800 -0.264 0.000 1.091 35 F CA -0.580 57.255 58.000 -0.275 0.000 0.972 35 F CB 3.041 41.815 39.000 -0.377 0.000 1.150 35 F HN 0.231 nan 8.300 nan 0.000 0.467 36 T N 4.289 118.704 114.554 -0.231 0.000 2.833 36 T HA 0.362 4.712 4.350 -0.000 0.000 0.297 36 T C -1.027 173.578 174.700 -0.159 0.000 1.015 36 T CA -0.399 61.490 62.100 -0.352 0.000 0.963 36 T CB 0.761 69.047 68.868 -0.970 0.000 0.955 36 T HN 0.317 nan 8.240 nan 0.000 0.449 37 L N 4.124 125.359 121.223 0.020 0.000 2.265 37 L HA 0.381 4.721 4.340 -0.000 0.000 0.288 37 L C 1.075 178.082 176.870 0.230 0.000 1.058 37 L CA 0.385 55.324 54.840 0.165 0.000 0.809 37 L CB 0.831 42.991 42.059 0.169 0.000 1.179 37 L HN 0.633 nan 8.230 nan 0.000 0.429 38 Q N 1.954 121.845 119.800 0.152 0.000 2.349 38 Q HA 0.194 4.534 4.340 -0.000 0.000 0.209 38 Q C -0.473 175.411 176.000 -0.194 0.000 0.920 38 Q CA 0.418 56.239 55.803 0.029 0.000 0.901 38 Q CB 0.746 29.491 28.738 0.012 0.000 1.021 38 Q HN 0.680 nan 8.270 nan 0.000 0.519 39 D N -0.876 119.500 120.400 -0.039 0.000 2.787 39 D HA 0.247 4.886 4.640 -0.000 0.000 0.215 39 D C -1.612 174.789 176.300 0.168 0.000 1.246 39 D CA -0.386 53.559 54.000 -0.093 0.000 0.798 39 D CB 1.458 42.215 40.800 -0.071 0.000 1.649 39 D HN -0.059 nan 8.370 nan 0.000 0.507 40 I N 3.872 124.614 120.570 0.287 0.000 2.291 40 I HA 0.144 4.314 4.170 -0.000 0.000 0.292 40 I C 1.412 177.682 176.117 0.256 0.000 1.064 40 I CA -0.484 60.922 61.300 0.176 0.000 1.269 40 I CB 1.344 39.339 38.000 -0.009 0.000 1.418 40 I HN 0.271 nan 8.210 nan 0.000 0.485 41 V N 5.833 125.843 119.914 0.160 0.000 2.379 41 V HA -0.065 4.055 4.120 -0.000 0.000 0.243 41 V C 0.640 176.875 176.094 0.234 0.000 1.035 41 V CA 1.359 63.760 62.300 0.168 0.000 1.035 41 V CB -0.556 31.319 31.823 0.086 0.000 0.673 41 V HN 0.880 nan 8.190 nan 0.000 0.457 42 K N -0.454 120.043 120.400 0.162 0.000 2.551 42 K HA 0.749 5.069 4.320 -0.000 0.000 0.269 42 K C -1.337 175.270 176.600 0.012 0.000 0.949 42 K CA -0.412 55.984 56.287 0.182 0.000 0.849 42 K CB 2.260 34.841 32.500 0.136 0.000 1.411 42 K HN 0.010 nan 8.250 nan 0.000 0.432 43 A N 1.871 124.714 122.820 0.039 0.000 2.340 43 A HA 0.386 4.706 4.320 -0.000 0.000 0.297 43 A C -1.578 176.025 177.584 0.032 0.000 1.195 43 A CA -0.599 51.406 52.037 -0.052 0.000 0.769 43 A CB 1.075 19.991 19.000 -0.141 0.000 1.163 43 A HN 0.710 nan 8.150 nan 0.000 0.472 44 D N 2.671 123.065 120.400 -0.010 0.000 2.427 44 D HA 0.259 4.899 4.640 -0.000 0.000 0.226 44 D C 1.175 177.470 176.300 -0.008 0.000 1.076 44 D CA 0.290 54.292 54.000 0.003 0.000 0.849 44 D CB 1.280 42.075 40.800 -0.009 0.000 1.052 44 D HN 0.423 nan 8.370 nan 0.000 0.515 45 S N 1.378 117.084 115.700 0.010 0.000 2.562 45 S HA -0.105 4.365 4.470 -0.000 0.000 0.221 45 S C 1.693 176.290 174.600 -0.004 0.000 0.975 45 S CA 0.588 58.788 58.200 0.000 0.000 0.918 45 S CB -0.104 63.103 63.200 0.011 0.000 0.772 45 S HN 0.339 nan 8.310 nan 0.000 0.531 46 S N 1.692 117.392 115.700 -0.001 0.000 2.446 46 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 46 S C 1.687 176.281 174.600 -0.011 0.000 1.016 46 S CA 0.958 59.156 58.200 -0.003 0.000 0.943 46 S CB -0.763 62.438 63.200 0.002 0.000 0.786 46 S HN 0.747 nan 8.310 nan 0.000 0.508 47 T N -2.532 112.012 114.554 -0.018 0.000 3.016 47 T HA 0.289 4.639 4.350 -0.000 0.000 0.271 47 T C 0.030 174.705 174.700 -0.041 0.000 0.968 47 T CA -0.186 61.899 62.100 -0.025 0.000 0.891 47 T CB -0.426 68.427 68.868 -0.025 0.000 1.149 47 T HN 0.211 nan 8.240 nan 0.000 0.524 48 N N 2.300 120.970 118.700 -0.049 0.000 2.696 48 N HA -0.129 4.611 4.740 -0.000 0.000 0.256 48 N C -0.987 174.449 175.510 -0.123 0.000 1.031 48 N CA 0.888 53.893 53.050 -0.075 0.000 0.730 48 N CB -1.280 37.172 38.487 -0.058 0.000 0.894 48 N HN 0.771 nan 8.380 nan 0.000 0.544 49 E N -0.701 119.417 120.200 -0.136 0.000 2.248 49 E HA 0.662 5.012 4.350 -0.000 0.000 0.267 49 E C -0.570 175.888 176.600 -0.237 0.000 0.877 49 E CA -0.890 55.391 56.400 -0.198 0.000 0.759 49 E CB 2.336 31.971 29.700 -0.110 0.000 1.182 49 E HN -0.031 nan 8.360 nan 0.000 0.418 50 V N 2.209 121.870 119.914 -0.423 0.000 2.735 50 V HA 0.338 4.458 4.120 -0.000 0.000 0.310 50 V C -1.055 174.940 176.094 -0.165 0.000 1.061 50 V CA -0.916 61.178 62.300 -0.343 0.000 0.913 50 V CB 2.201 33.745 31.823 -0.464 0.000 1.005 50 V HN 0.639 nan 8.190 nan 0.000 0.428 51 D N 3.802 124.184 120.400 -0.030 0.000 2.408 51 D HA 0.636 5.276 4.640 -0.000 0.000 0.243 51 D C -0.654 175.718 176.300 0.121 0.000 1.075 51 D CA -0.093 53.957 54.000 0.084 0.000 0.832 51 D CB 1.886 42.718 40.800 0.053 0.000 1.162 51 D HN 0.281 nan 8.370 nan 0.000 0.515 52 L N 1.109 122.462 121.223 0.216 0.000 2.334 52 L HA 0.655 4.994 4.340 -0.000 0.000 0.273 52 L C -0.401 176.553 176.870 0.140 0.000 1.013 52 L CA -1.233 53.744 54.840 0.228 0.000 0.816 52 L CB 1.983 44.265 42.059 0.371 0.000 1.278 52 L HN -0.021 nan 8.230 nan 0.000 0.431 53 V N 2.474 122.447 119.914 0.098 0.000 2.448 53 V HA 0.539 4.659 4.120 -0.000 0.000 0.295 53 V C -1.031 175.079 176.094 0.027 0.000 1.025 53 V CA -0.514 61.754 62.300 -0.053 0.000 0.859 53 V CB 1.380 33.174 31.823 -0.047 0.000 0.988 53 V HN 0.683 nan 8.190 nan 0.000 0.431 54 Y N 3.699 124.037 120.300 0.064 0.000 2.638 54 Y HA 0.816 5.366 4.550 -0.000 0.000 0.335 54 Y C -1.215 174.732 175.900 0.078 0.000 1.155 54 Y CA -2.092 56.030 58.100 0.036 0.000 1.046 54 Y CB 1.328 39.826 38.460 0.065 0.000 1.303 54 Y HN 0.636 nan 8.280 nan 0.000 0.460 55 Y N -0.772 119.649 120.300 0.202 0.000 2.429 55 Y HA 0.720 5.270 4.550 -0.000 0.000 0.342 55 Y C -0.752 175.192 175.900 0.073 0.000 1.004 55 Y CA -1.694 56.455 58.100 0.081 0.000 1.075 55 Y CB 2.043 40.475 38.460 -0.047 0.000 1.214 55 Y HN 0.815 nan 8.280 nan 0.000 0.455 56 E N 2.976 123.255 120.200 0.133 0.000 2.073 56 E HA 0.256 4.606 4.350 -0.000 0.000 0.269 56 E C -1.383 175.083 176.600 -0.223 0.000 0.917 56 E CA -0.819 55.416 56.400 -0.275 0.000 0.757 56 E CB 0.764 30.321 29.700 -0.239 0.000 1.111 56 E HN 0.813 nan 8.360 nan 0.000 0.410 57 Q N 2.929 122.589 119.800 -0.234 0.000 2.295 57 Q HA 0.197 4.537 4.340 -0.000 0.000 0.259 57 Q C -0.787 175.142 176.000 -0.119 0.000 0.976 57 Q CA 0.237 55.974 55.803 -0.111 0.000 0.923 57 Q CB 1.341 30.047 28.738 -0.052 0.000 1.185 57 Q HN 0.418 nan 8.270 nan 0.000 0.410 58 Q N 1.951 121.755 119.800 0.007 0.000 2.353 58 Q HA 0.694 5.034 4.340 -0.000 0.000 0.268 58 Q C -0.927 175.216 176.000 0.239 0.000 1.045 58 Q CA -0.982 54.930 55.803 0.182 0.000 0.811 58 Q CB 2.363 31.334 28.738 0.389 0.000 1.305 58 Q HN 0.388 nan 8.270 nan 0.000 0.447 59 R N 1.703 122.368 120.500 0.275 0.000 2.651 59 R HA 0.666 5.006 4.340 -0.000 0.000 0.278 59 R C -2.191 174.317 176.300 0.347 0.000 1.010 59 R CA -0.420 55.754 56.100 0.123 0.000 0.896 59 R CB 1.198 31.495 30.300 -0.005 0.000 1.211 59 R HN 0.737 nan 8.270 nan 0.000 0.456 60 W N 1.428 122.753 121.300 0.042 0.000 2.961 60 W HA 0.639 5.299 4.660 -0.001 0.000 0.368 60 W C -1.786 174.729 176.519 -0.006 0.000 1.213 60 W CA -1.088 56.280 57.345 0.039 0.000 1.173 60 W CB 1.038 30.567 29.460 0.113 0.000 1.487 60 W HN 0.673 nan 8.180 nan 0.000 0.585 61 K N 1.611 122.104 120.400 0.155 0.000 2.513 61 K HA 0.659 4.978 4.320 -0.000 0.000 0.251 61 K C -1.987 174.621 176.600 0.014 0.000 0.939 61 K CA -0.598 55.673 56.287 -0.026 0.000 0.793 61 K CB 1.671 34.137 32.500 -0.058 0.000 1.241 61 K HN 0.727 nan 8.250 nan 0.000 0.431 62 L N 3.786 124.978 121.223 -0.052 0.000 2.365 62 L HA 0.372 4.711 4.340 -0.000 0.000 0.273 62 L C 0.758 177.579 176.870 -0.082 0.000 1.000 62 L CA -1.131 53.635 54.840 -0.123 0.000 0.819 62 L CB 1.744 43.664 42.059 -0.232 0.000 1.284 62 L HN 0.707 nan 8.230 nan 0.000 0.418 63 N N 0.663 119.322 118.700 -0.069 0.000 2.223 63 N HA -0.153 4.586 4.740 -0.000 0.000 0.185 63 N C 1.737 177.254 175.510 0.012 0.000 1.016 63 N CA 1.601 54.636 53.050 -0.026 0.000 0.863 63 N CB -0.036 38.443 38.487 -0.012 0.000 0.983 63 N HN 0.730 nan 8.380 nan 0.000 0.429 64 S N -0.162 115.543 115.700 0.009 0.000 2.547 64 S HA 0.030 4.500 4.470 -0.000 0.000 0.235 64 S C 1.502 176.175 174.600 0.122 0.000 0.980 64 S CA 0.412 58.653 58.200 0.068 0.000 0.941 64 S CB -0.267 62.980 63.200 0.079 0.000 0.763 64 S HN 0.254 nan 8.310 nan 0.000 0.532 65 L N 0.343 121.635 121.223 0.114 0.000 2.769 65 L HA 0.418 4.758 4.340 -0.000 0.000 0.240 65 L C 0.330 177.365 176.870 0.275 0.000 1.163 65 L CA -0.171 54.800 54.840 0.218 0.000 0.962 65 L CB -0.116 42.051 42.059 0.180 0.000 1.258 65 L HN 0.271 nan 8.230 nan 0.000 0.513 66 M N 0.255 119.953 119.600 0.164 0.000 2.274 66 M HA 0.292 4.772 4.480 -0.000 0.000 0.344 66 M C -0.761 175.717 176.300 0.296 0.000 1.161 66 M CA -0.124 55.224 55.300 0.080 0.000 1.126 66 M CB 0.991 33.591 32.600 -0.001 0.000 1.522 66 M HN 0.119 nan 8.290 nan 0.000 0.461 67 W N 0.774 122.124 121.300 0.084 0.000 3.075 67 W HA 0.551 5.211 4.660 0.000 0.000 0.334 67 W C -1.727 174.897 176.519 0.174 0.000 1.243 67 W CA -0.981 56.434 57.345 0.118 0.000 1.170 67 W CB 0.524 29.992 29.460 0.014 0.000 1.452 67 W HN 0.402 nan 8.180 nan 0.000 0.572 68 D N 2.103 122.733 120.400 0.382 0.000 2.313 68 D HA 0.323 4.963 4.640 -0.000 0.000 0.239 68 D C -1.538 174.999 176.300 0.395 0.000 1.142 68 D CA -2.483 51.650 54.000 0.222 0.000 0.847 68 D CB 2.000 42.901 40.800 0.168 0.000 1.082 68 D HN 0.052 nan 8.370 nan 0.000 0.480 69 P HA -0.092 nan 4.420 nan 0.000 0.218 69 P C 0.670 178.095 177.300 0.209 0.000 1.148 69 P CA 1.012 64.275 63.100 0.272 0.000 0.822 69 P CB 0.268 31.937 31.700 -0.052 0.000 0.784 70 N N -0.695 118.064 118.700 0.098 0.000 2.364 70 N HA -0.124 4.615 4.740 -0.000 0.000 0.183 70 N C 1.323 176.838 175.510 0.007 0.000 1.022 70 N CA 0.762 53.837 53.050 0.041 0.000 0.883 70 N CB -0.320 38.172 38.487 0.008 0.000 0.965 70 N HN 0.317 nan 8.380 nan 0.000 0.438 71 E N -1.027 119.181 120.200 0.014 0.000 2.478 71 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 71 E C -0.354 175.931 176.600 -0.526 0.000 1.045 71 E CA 0.465 56.716 56.400 -0.249 0.000 0.868 71 E CB 0.318 29.833 29.700 -0.307 0.000 0.885 71 E HN 0.509 nan 8.360 nan 0.000 0.505 72 Y N -0.205 120.120 120.300 0.042 0.000 2.614 72 Y HA 0.295 4.845 4.550 -0.000 0.000 0.296 72 Y C 0.802 176.706 175.900 0.006 0.000 0.942 72 Y CA -0.491 57.603 58.100 -0.010 0.000 1.111 72 Y CB 1.173 39.593 38.460 -0.066 0.000 1.182 72 Y HN 0.003 nan 8.280 nan 0.000 0.624 73 G N 1.845 110.693 108.800 0.080 0.000 2.356 73 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.296 73 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.296 73 G C 0.673 175.625 174.900 0.087 0.000 1.022 73 G CA 0.939 46.076 45.100 0.061 0.000 0.961 73 G HN 0.721 nan 8.290 nan 0.000 0.510 74 N N -2.197 116.567 118.700 0.105 0.000 2.782 74 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 74 N C 0.501 176.091 175.510 0.132 0.000 1.101 74 N CA 1.284 54.388 53.050 0.089 0.000 0.764 74 N CB -1.093 37.424 38.487 0.049 0.000 1.122 74 N HN 0.738 nan 8.380 nan 0.000 0.561 75 I N 1.243 121.941 120.570 0.213 0.000 2.533 75 I HA -0.010 4.160 4.170 -0.000 0.000 0.284 75 I C 1.853 178.226 176.117 0.426 0.000 1.109 75 I CA 0.664 62.119 61.300 0.259 0.000 1.412 75 I CB 1.029 39.139 38.000 0.183 0.000 1.396 75 I HN 0.175 nan 8.210 nan 0.000 0.543 76 T N -0.095 114.663 114.554 0.340 0.000 2.971 76 T HA 0.221 4.571 4.350 -0.000 0.000 0.252 76 T C -0.134 174.843 174.700 0.461 0.000 1.022 76 T CA -0.181 62.102 62.100 0.305 0.000 0.980 76 T CB -0.002 68.939 68.868 0.122 0.000 1.044 76 T HN 0.688 nan 8.240 nan 0.000 0.501 77 D N 0.754 121.447 120.400 0.488 0.000 2.671 77 D HA 0.525 5.165 4.640 -0.000 0.000 0.273 77 D C -1.021 175.510 176.300 0.386 0.000 1.264 77 D CA -1.203 53.040 54.000 0.404 0.000 0.788 77 D CB 0.603 41.489 40.800 0.144 0.000 1.324 77 D HN 0.312 nan 8.370 nan 0.000 0.424 78 F N -2.621 117.421 119.950 0.153 0.000 2.668 78 F HA 0.810 5.337 4.527 0.000 0.000 0.309 78 F C -1.076 174.755 175.800 0.052 0.000 1.117 78 F CA -1.234 56.794 58.000 0.048 0.000 0.951 78 F CB 1.340 40.305 39.000 -0.058 0.000 1.323 78 F HN 0.178 nan 8.300 nan 0.000 0.451 79 R N 0.938 121.566 120.500 0.213 0.000 2.368 79 R HA 0.753 5.093 4.340 -0.000 0.000 0.302 79 R C -0.764 175.691 176.300 0.259 0.000 1.002 79 R CA -0.465 55.711 56.100 0.126 0.000 0.929 79 R CB 1.636 31.995 30.300 0.098 0.000 1.073 79 R HN 0.894 nan 8.270 nan 0.000 0.464 80 T N 0.332 114.993 114.554 0.180 0.000 2.894 80 T HA 0.264 4.614 4.350 -0.000 0.000 0.309 80 T C -0.880 173.879 174.700 0.098 0.000 1.208 80 T CA -0.564 61.679 62.100 0.237 0.000 1.016 80 T CB 1.228 70.387 68.868 0.485 0.000 1.192 80 T HN 0.519 nan 8.240 nan 0.000 0.491 81 S N 1.984 117.725 115.700 0.070 0.000 2.558 81 S HA 0.282 4.752 4.470 -0.000 0.000 0.293 81 S C 1.682 176.240 174.600 -0.069 0.000 1.292 81 S CA 0.296 58.498 58.200 0.004 0.000 1.063 81 S CB 0.211 63.409 63.200 -0.003 0.000 0.831 81 S HN 0.892 nan 8.310 nan 0.000 0.499 82 A N 4.821 127.561 122.820 -0.135 0.000 2.070 82 A HA 0.112 4.432 4.320 -0.000 0.000 0.220 82 A C 2.312 179.776 177.584 -0.201 0.000 1.159 82 A CA 1.643 53.506 52.037 -0.289 0.000 0.656 82 A CB -1.137 17.533 19.000 -0.550 0.000 0.800 82 A HN 1.266 nan 8.150 nan 0.000 0.453 83 A N -0.170 122.571 122.820 -0.132 0.000 2.067 83 A HA -0.108 4.211 4.320 -0.000 0.000 0.219 83 A C 1.496 178.995 177.584 -0.142 0.000 1.158 83 A CA 1.539 53.510 52.037 -0.110 0.000 0.661 83 A CB -0.338 18.620 19.000 -0.070 0.000 0.801 83 A HN 0.436 nan 8.150 nan 0.000 0.452 84 D N -0.317 119.962 120.400 -0.202 0.000 2.347 84 D HA 0.111 4.751 4.640 -0.000 0.000 0.215 84 D C 0.812 176.832 176.300 -0.467 0.000 0.976 84 D CA 0.824 54.575 54.000 -0.416 0.000 0.884 84 D CB 0.002 40.455 40.800 -0.578 0.000 0.915 84 D HN 0.735 nan 8.370 nan 0.000 0.526 85 I N -4.668 115.787 120.570 -0.192 0.000 3.042 85 I HA 0.489 4.659 4.170 -0.000 0.000 0.310 85 I C -0.739 175.464 176.117 0.143 0.000 1.117 85 I CA -1.522 59.783 61.300 0.007 0.000 1.003 85 I CB 1.788 39.861 38.000 0.123 0.000 1.228 85 I HN -0.245 nan 8.210 nan 0.000 0.443 86 W N 3.632 125.006 121.300 0.124 0.000 2.190 86 W HA 0.565 5.224 4.660 -0.001 0.000 0.330 86 W C -0.398 176.174 176.519 0.089 0.000 1.299 86 W CA 0.654 58.077 57.345 0.130 0.000 1.215 86 W CB 1.007 30.642 29.460 0.292 0.000 1.147 86 W HN 0.787 nan 8.180 nan 0.000 0.563 87 T N 4.442 118.414 114.554 -0.971 0.000 2.909 87 T HA 0.555 4.905 4.350 -0.000 0.000 0.299 87 T C -2.678 170.946 174.700 -1.793 0.000 1.073 87 T CA -2.084 59.339 62.100 -1.128 0.000 0.999 87 T CB 1.745 70.309 68.868 -0.506 0.000 1.098 87 T HN 0.350 nan 8.240 nan 0.000 0.477 88 P HA 0.252 nan 4.420 nan 0.000 0.277 88 P C -0.447 176.644 177.300 -0.349 0.000 1.240 88 P CA -0.239 62.325 63.100 -0.894 0.000 0.798 88 P CB 0.633 32.050 31.700 -0.472 0.000 0.979 89 D N 2.446 122.806 120.400 -0.067 0.000 2.994 89 D HA 0.058 4.697 4.640 -0.000 0.000 0.240 89 D C 0.170 176.582 176.300 0.186 0.000 1.195 89 D CA -0.298 53.747 54.000 0.076 0.000 0.957 89 D CB -0.545 40.360 40.800 0.176 0.000 1.105 89 D HN 0.079 nan 8.370 nan 0.000 0.477 90 I N 1.273 121.932 120.570 0.149 0.000 2.517 90 I HA 0.115 4.285 4.170 -0.000 0.000 0.285 90 I C 0.527 176.824 176.117 0.300 0.000 1.106 90 I CA 0.268 61.711 61.300 0.238 0.000 1.402 90 I CB 0.255 38.364 38.000 0.183 0.000 1.399 90 I HN 0.037 nan 8.210 nan 0.000 0.535 91 T N 5.071 119.857 114.554 0.387 0.000 2.912 91 T HA 0.595 4.945 4.350 -0.000 0.000 0.299 91 T C -0.073 174.803 174.700 0.292 0.000 1.052 91 T CA -0.590 61.714 62.100 0.340 0.000 0.996 91 T CB 2.052 71.121 68.868 0.335 0.000 1.070 91 T HN 0.675 nan 8.240 nan 0.000 0.465 92 A N 1.700 124.566 122.820 0.077 0.000 2.450 92 A HA 0.454 4.774 4.320 -0.000 0.000 0.255 92 A C 0.264 177.874 177.584 0.044 0.000 1.096 92 A CA -0.130 51.690 52.037 -0.362 0.000 0.778 92 A CB -0.067 18.649 19.000 -0.473 0.000 1.031 92 A HN 0.889 nan 8.150 nan 0.000 0.494 93 Y N 1.461 121.670 120.300 -0.153 0.000 2.544 93 Y HA 0.024 4.573 4.550 -0.000 0.000 0.286 93 Y C 1.753 177.659 175.900 0.010 0.000 1.141 93 Y CA 0.771 58.892 58.100 0.037 0.000 1.299 93 Y CB -0.193 38.306 38.460 0.064 0.000 1.030 93 Y HN 0.725 nan 8.280 nan 0.000 0.543 94 S N -1.376 114.379 115.700 0.092 0.000 2.835 94 S HA 0.220 4.690 4.470 -0.000 0.000 0.248 94 S C 0.219 174.880 174.600 0.101 0.000 1.070 94 S CA -0.524 57.733 58.200 0.095 0.000 1.090 94 S CB -0.485 62.785 63.200 0.115 0.000 0.978 94 S HN 0.153 nan 8.310 nan 0.000 0.510 95 S N 1.404 117.139 115.700 0.058 0.000 2.584 95 S HA 0.373 4.843 4.470 -0.000 0.000 0.270 95 S C 0.971 175.602 174.600 0.051 0.000 1.346 95 S CA 0.370 58.614 58.200 0.074 0.000 1.018 95 S CB 0.862 64.084 63.200 0.037 0.000 0.899 95 S HN 0.678 nan 8.310 nan 0.000 0.542 96 T N -1.269 113.315 114.554 0.050 0.000 3.043 96 T HA 0.413 4.763 4.350 -0.000 0.000 0.272 96 T C 0.294 174.999 174.700 0.008 0.000 0.990 96 T CA -0.571 61.540 62.100 0.018 0.000 0.897 96 T CB -0.149 68.722 68.868 0.005 0.000 1.111 96 T HN 0.710 nan 8.240 nan 0.000 0.529 97 R N 0.813 121.322 120.500 0.016 0.000 2.710 97 R HA 0.552 4.892 4.340 -0.000 0.000 0.270 97 R C -3.245 173.059 176.300 0.006 0.000 1.021 97 R CA -2.044 54.060 56.100 0.006 0.000 0.889 97 R CB 1.106 31.413 30.300 0.013 0.000 1.243 97 R HN 0.011 nan 8.270 nan 0.000 0.464 98 P HA 0.023 nan 4.420 nan 0.000 0.268 98 P C -0.401 176.907 177.300 0.013 0.000 1.204 98 P CA -0.300 62.795 63.100 -0.009 0.000 0.768 98 P CB 0.470 32.159 31.700 -0.018 0.000 0.842 99 V N 4.000 123.931 119.914 0.029 0.000 2.788 99 V HA -0.085 4.035 4.120 -0.000 0.000 0.307 99 V C 0.790 176.896 176.094 0.021 0.000 1.069 99 V CA 0.595 62.924 62.300 0.048 0.000 1.173 99 V CB -0.283 31.593 31.823 0.088 0.000 0.925 99 V HN 0.515 nan 8.190 nan 0.000 0.492 100 Q N 2.799 122.602 119.800 0.006 0.000 2.307 100 Q HA 0.501 4.841 4.340 -0.000 0.000 0.262 100 Q C -0.975 175.010 176.000 -0.026 0.000 0.961 100 Q CA -0.618 55.179 55.803 -0.009 0.000 0.882 100 Q CB 2.199 30.929 28.738 -0.014 0.000 1.264 100 Q HN 0.602 nan 8.270 nan 0.000 0.446 101 V N 4.696 124.600 119.914 -0.015 0.000 2.465 101 V HA 0.149 4.269 4.120 -0.000 0.000 0.279 101 V C 0.659 176.736 176.094 -0.029 0.000 1.045 101 V CA -0.029 62.259 62.300 -0.020 0.000 0.938 101 V CB 1.092 32.921 31.823 0.010 0.000 0.986 101 V HN 0.789 nan 8.190 nan 0.000 0.467 102 L N 3.790 124.984 121.223 -0.048 0.000 2.766 102 L HA 0.268 4.607 4.340 -0.000 0.000 0.242 102 L C 0.699 177.542 176.870 -0.044 0.000 1.136 102 L CA 0.186 54.997 54.840 -0.049 0.000 0.933 102 L CB 0.501 42.521 42.059 -0.066 0.000 1.241 102 L HN 0.781 nan 8.230 nan 0.000 0.522 103 S N -1.606 114.069 115.700 -0.041 0.000 2.632 103 S HA 0.696 5.166 4.470 -0.000 0.000 0.289 103 S C -2.853 171.745 174.600 -0.002 0.000 1.115 103 S CA -1.490 56.685 58.200 -0.041 0.000 0.889 103 S CB 1.592 64.743 63.200 -0.082 0.000 1.116 103 S HN -0.236 nan 8.310 nan 0.000 0.486 104 P HA 0.181 nan 4.420 nan 0.000 0.265 104 P C -0.744 176.625 177.300 0.115 0.000 1.193 104 P CA -0.104 63.023 63.100 0.046 0.000 0.765 104 P CB 0.214 31.934 31.700 0.033 0.000 0.823 105 Q N 2.995 122.879 119.800 0.140 0.000 3.027 105 Q HA 0.299 4.639 4.340 -0.000 0.000 0.260 105 Q C -0.157 175.945 176.000 0.169 0.000 1.379 105 Q CA 0.282 56.237 55.803 0.253 0.000 1.038 105 Q CB -0.258 28.568 28.738 0.148 0.000 1.578 105 Q HN 0.497 nan 8.270 nan 0.000 0.571 106 I N 0.252 120.963 120.570 0.237 0.000 2.545 106 I HA 0.631 4.801 4.170 -0.000 0.000 0.292 106 I C -0.367 175.861 176.117 0.185 0.000 1.040 106 I CA -1.026 60.348 61.300 0.124 0.000 1.068 106 I CB 2.105 40.158 38.000 0.088 0.000 1.251 106 I HN 0.225 nan 8.210 nan 0.000 0.424 107 A N 5.235 128.088 122.820 0.055 0.000 2.322 107 A HA 0.900 5.220 4.320 -0.000 0.000 0.327 107 A C -0.898 176.664 177.584 -0.036 0.000 1.134 107 A CA -0.613 51.453 52.037 0.047 0.000 0.831 107 A CB 1.613 20.553 19.000 -0.100 0.000 1.288 107 A HN 0.413 nan 8.150 nan 0.000 0.472 108 V N 1.019 120.879 119.914 -0.090 0.000 2.417 108 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 108 V C -0.468 175.456 176.094 -0.283 0.000 1.024 108 V CA -0.462 61.738 62.300 -0.166 0.000 0.861 108 V CB 1.276 33.034 31.823 -0.108 0.000 0.985 108 V HN 0.601 nan 8.190 nan 0.000 0.436 109 V N 3.927 123.569 119.914 -0.453 0.000 2.459 109 V HA 0.540 4.660 4.120 -0.000 0.000 0.295 109 V C 0.283 176.222 176.094 -0.259 0.000 1.029 109 V CA -0.245 61.780 62.300 -0.457 0.000 0.874 109 V CB 1.989 33.386 31.823 -0.711 0.000 0.985 109 V HN 0.947 nan 8.190 nan 0.000 0.438 110 T N 2.207 116.648 114.554 -0.189 0.000 2.940 110 T HA 0.309 4.659 4.350 -0.000 0.000 0.288 110 T C 1.061 175.414 174.700 -0.578 0.000 1.033 110 T CA -0.153 61.822 62.100 -0.209 0.000 1.033 110 T CB 1.164 69.882 68.868 -0.251 0.000 1.079 110 T HN 0.988 nan 8.240 nan 0.000 0.496 111 H N 0.472 118.974 119.070 -0.947 0.000 2.518 111 H HA -0.053 4.503 4.556 -0.000 0.000 0.289 111 H C 1.335 176.126 175.328 -0.895 0.000 1.051 111 H CA 1.566 56.524 56.048 -1.818 0.000 1.280 111 H CB -0.091 28.792 29.762 -1.465 0.000 1.380 111 H HN 0.524 nan 8.280 nan 0.000 0.566 112 D N -0.092 119.693 120.400 -1.025 0.000 2.349 112 D HA 0.055 4.695 4.640 -0.000 0.000 0.224 112 D C 1.663 177.754 176.300 -0.350 0.000 1.029 112 D CA 0.508 54.151 54.000 -0.595 0.000 0.879 112 D CB -0.456 40.016 40.800 -0.546 0.000 0.906 112 D HN 0.642 nan 8.370 nan 0.000 0.528 113 G N 0.350 108.952 108.800 -0.330 0.000 2.157 113 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 113 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 113 G C 0.316 175.095 174.900 -0.201 0.000 0.979 113 G CA 0.378 45.376 45.100 -0.170 0.000 0.650 113 G HN 0.791 nan 8.290 nan 0.000 0.529 114 S N -0.757 114.780 115.700 -0.270 0.000 2.584 114 S HA 0.739 5.209 4.470 -0.000 0.000 0.273 114 S C -0.010 174.356 174.600 -0.390 0.000 1.311 114 S CA -0.210 57.808 58.200 -0.303 0.000 1.034 114 S CB 2.712 65.755 63.200 -0.262 0.000 0.939 114 S HN 1.086 nan 8.310 nan 0.000 0.513 115 V N 3.685 123.230 119.914 -0.615 0.000 2.604 115 V HA 0.542 4.661 4.120 -0.000 0.000 0.305 115 V C -0.338 175.319 176.094 -0.728 0.000 1.043 115 V CA -0.720 61.116 62.300 -0.773 0.000 0.888 115 V CB 1.703 32.763 31.823 -1.272 0.000 0.995 115 V HN 1.037 nan 8.190 nan 0.000 0.429 116 M N 5.487 124.831 119.600 -0.427 0.000 2.253 116 M HA 0.688 5.167 4.480 -0.000 0.000 0.314 116 M C -2.217 174.058 176.300 -0.042 0.000 1.019 116 M CA -0.529 54.636 55.300 -0.225 0.000 0.932 116 M CB 1.568 34.085 32.600 -0.138 0.000 1.606 116 M HN 0.668 nan 8.290 nan 0.000 0.430 117 F N 7.091 126.966 119.950 -0.124 0.000 2.557 117 F HA 0.583 5.110 4.527 -0.000 0.000 0.316 117 F C -1.682 174.131 175.800 0.020 0.000 1.141 117 F CA -1.205 56.790 58.000 -0.007 0.000 0.922 117 F CB 1.385 40.471 39.000 0.144 0.000 1.194 117 F HN 0.407 nan 8.300 nan 0.000 0.443 118 I N 7.773 128.106 120.570 -0.394 0.000 2.750 118 I HA 0.238 4.408 4.170 -0.000 0.000 0.279 118 I C -2.656 173.173 176.117 -0.481 0.000 1.206 118 I CA -1.879 59.206 61.300 -0.357 0.000 1.101 118 I CB 0.433 38.288 38.000 -0.241 0.000 1.431 118 I HN 0.273 nan 8.210 nan 0.000 0.551 119 P HA 0.275 nan 4.420 nan 0.000 0.276 119 P C -0.143 177.058 177.300 -0.164 0.000 1.235 119 P CA -0.067 62.767 63.100 -0.443 0.000 0.772 119 P CB 1.540 32.966 31.700 -0.456 0.000 0.871 120 A N 4.279 127.031 122.820 -0.113 0.000 2.331 120 A HA 0.440 4.760 4.320 -0.000 0.000 0.283 120 A C -0.016 177.482 177.584 -0.143 0.000 1.142 120 A CA -0.237 51.765 52.037 -0.059 0.000 0.812 120 A CB 0.356 19.334 19.000 -0.037 0.000 1.074 120 A HN 0.590 nan 8.150 nan 0.000 0.497 121 Q N 0.426 120.039 119.800 -0.311 0.000 2.389 121 Q HA 0.434 4.773 4.340 -0.000 0.000 0.277 121 Q C -0.845 174.893 176.000 -0.436 0.000 1.082 121 Q CA -0.743 54.853 55.803 -0.344 0.000 0.810 121 Q CB 2.926 31.455 28.738 -0.348 0.000 1.374 121 Q HN 0.788 nan 8.270 nan 0.000 0.422 122 R N 1.993 122.367 120.500 -0.211 0.000 2.294 122 R HA 0.545 4.885 4.340 -0.000 0.000 0.319 122 R C -1.605 174.682 176.300 -0.022 0.000 0.984 122 R CA -0.527 55.500 56.100 -0.121 0.000 0.861 122 R CB 0.706 30.974 30.300 -0.053 0.000 1.104 122 R HN 0.517 nan 8.270 nan 0.000 0.451 123 L N 2.784 124.057 121.223 0.082 0.000 2.385 123 L HA 0.450 4.790 4.340 -0.000 0.000 0.273 123 L C -1.220 175.793 176.870 0.239 0.000 0.990 123 L CA -0.027 54.939 54.840 0.210 0.000 0.821 123 L CB 2.434 44.733 42.059 0.400 0.000 1.279 123 L HN 0.528 nan 8.230 nan 0.000 0.412 124 S N 5.215 121.025 115.700 0.183 0.000 2.457 124 S HA 0.754 5.224 4.470 -0.000 0.000 0.289 124 S C -0.757 173.979 174.600 0.226 0.000 1.163 124 S CA -0.336 57.956 58.200 0.153 0.000 1.078 124 S CB 0.414 63.648 63.200 0.056 0.000 0.987 124 S HN 0.519 nan 8.310 nan 0.000 0.482 125 F N 0.036 119.984 119.950 -0.003 0.000 2.664 125 F HA 0.677 5.204 4.527 -0.000 0.000 0.317 125 F C -0.833 174.957 175.800 -0.017 0.000 1.108 125 F CA -1.649 56.339 58.000 -0.021 0.000 0.957 125 F CB 0.995 39.968 39.000 -0.046 0.000 1.365 125 F HN 0.266 nan 8.300 nan 0.000 0.475 126 M N 3.072 122.645 119.600 -0.045 0.000 2.251 126 M HA 0.355 4.835 4.480 -0.000 0.000 0.346 126 M C -0.829 175.329 176.300 -0.236 0.000 1.499 126 M CA 0.074 55.303 55.300 -0.118 0.000 1.128 126 M CB 0.410 33.023 32.600 0.022 0.000 1.809 126 M HN 0.723 nan 8.290 nan 0.000 0.464 127 c N 3.935 122.352 118.600 -0.304 0.000 2.989 127 c HA 0.293 4.862 4.570 -0.000 0.000 0.397 127 c C -1.431 172.574 174.090 -0.141 0.000 1.022 127 c CA -0.970 55.202 56.329 -0.261 0.000 1.232 127 c CB 1.406 43.568 42.510 -0.581 0.000 1.638 127 c HN 0.884 nan 8.230 nan 0.000 0.534 128 D N 6.756 127.121 120.400 -0.059 0.000 2.380 128 D HA 0.407 5.047 4.640 -0.000 0.000 0.230 128 D C -1.392 174.888 176.300 -0.035 0.000 1.154 128 D CA -1.822 52.152 54.000 -0.043 0.000 0.859 128 D CB 1.554 42.337 40.800 -0.029 0.000 1.045 128 D HN 0.542 nan 8.370 nan 0.000 0.495 129 P HA 0.066 nan 4.420 nan 0.000 0.256 129 P C -0.183 177.066 177.300 -0.086 0.000 1.384 129 P CA -0.267 62.803 63.100 -0.050 0.000 0.879 129 P CB -0.172 31.532 31.700 0.008 0.000 1.403 130 T N 0.775 115.290 114.554 -0.064 0.000 2.871 130 T HA 0.317 4.666 4.350 -0.000 0.000 0.296 130 T C 1.502 176.150 174.700 -0.086 0.000 0.998 130 T CA 1.519 63.585 62.100 -0.057 0.000 1.162 130 T CB -0.005 68.839 68.868 -0.039 0.000 0.947 130 T HN 0.382 nan 8.240 nan 0.000 0.536 131 G N 2.264 111.018 108.800 -0.077 0.000 2.213 131 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.226 131 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.226 131 G C 1.121 175.947 174.900 -0.122 0.000 0.992 131 G CA 0.164 45.210 45.100 -0.090 0.000 0.632 131 G HN 0.677 nan 8.290 nan 0.000 0.511 132 V N 2.301 122.124 119.914 -0.151 0.000 2.469 132 V HA -0.053 4.067 4.120 -0.000 0.000 0.251 132 V C 1.772 177.849 176.094 -0.029 0.000 1.064 132 V CA 2.791 64.991 62.300 -0.166 0.000 1.066 132 V CB -0.222 31.538 31.823 -0.106 0.000 0.667 132 V HN 0.688 nan 8.190 nan 0.000 0.461 133 D N 0.353 120.750 120.400 -0.006 0.000 3.060 133 D HA 0.132 4.772 4.640 -0.000 0.000 0.245 133 D C 0.175 176.468 176.300 -0.011 0.000 1.274 133 D CA 0.564 54.570 54.000 0.009 0.000 0.864 133 D CB 0.011 40.821 40.800 0.017 0.000 1.073 133 D HN 0.568 nan 8.370 nan 0.000 0.473 134 S N -1.955 113.729 115.700 -0.027 0.000 2.588 134 S HA 0.260 4.730 4.470 -0.000 0.000 0.275 134 S C 0.846 175.429 174.600 -0.028 0.000 1.130 134 S CA -0.846 57.337 58.200 -0.029 0.000 0.855 134 S CB 2.656 65.832 63.200 -0.040 0.000 1.116 134 S HN 0.027 nan 8.310 nan 0.000 0.472 135 E N 0.841 121.028 120.200 -0.021 0.000 2.114 135 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 135 E C 1.262 177.847 176.600 -0.025 0.000 1.008 135 E CA 1.839 58.228 56.400 -0.018 0.000 0.810 135 E CB -0.114 29.578 29.700 -0.014 0.000 0.739 135 E HN 0.817 nan 8.360 nan 0.000 0.456 136 E N -0.563 119.617 120.200 -0.034 0.000 2.481 136 E HA 0.090 4.440 4.350 -0.000 0.000 0.195 136 E C 0.803 177.360 176.600 -0.072 0.000 1.047 136 E CA 0.127 56.502 56.400 -0.042 0.000 0.867 136 E CB 0.384 30.062 29.700 -0.037 0.000 0.858 136 E HN 0.406 nan 8.360 nan 0.000 0.513 137 G N 1.222 109.966 108.800 -0.093 0.000 2.645 137 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 137 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 137 G C -0.209 174.542 174.900 -0.248 0.000 1.322 137 G CA -0.400 44.593 45.100 -0.179 0.000 0.898 137 G HN 0.432 nan 8.290 nan 0.000 0.573 138 A N -1.308 121.226 122.820 -0.477 0.000 2.311 138 A HA 0.916 5.236 4.320 -0.000 0.000 0.334 138 A C 0.213 177.585 177.584 -0.353 0.000 1.139 138 A CA 0.666 52.427 52.037 -0.460 0.000 0.830 138 A CB 1.590 20.197 19.000 -0.655 0.000 1.234 138 A HN 1.577 nan 8.150 nan 0.000 0.483 139 T N 0.478 114.961 114.554 -0.119 0.000 2.848 139 T HA 0.563 4.913 4.350 -0.000 0.000 0.285 139 T C -0.821 173.955 174.700 0.126 0.000 0.995 139 T CA -0.211 61.913 62.100 0.041 0.000 0.970 139 T CB 0.808 69.690 68.868 0.023 0.000 0.976 139 T HN 0.750 nan 8.240 nan 0.000 0.441 140 c N 2.018 120.767 118.600 0.248 0.000 3.080 140 c HA 1.018 5.588 4.570 -0.000 0.000 0.307 140 c C -0.281 173.951 174.090 0.236 0.000 1.311 140 c CA -0.567 55.925 56.329 0.273 0.000 1.533 140 c CB 1.469 44.207 42.510 0.381 0.000 1.970 140 c HN 1.101 nan 8.230 nan 0.000 0.467 141 A N 0.504 123.467 122.820 0.238 0.000 2.572 141 A HA 0.894 5.214 4.320 -0.000 0.000 0.295 141 A C -1.577 176.011 177.584 0.006 0.000 1.072 141 A CA -0.466 51.613 52.037 0.069 0.000 0.691 141 A CB 1.649 20.671 19.000 0.036 0.000 1.291 141 A HN 1.578 nan 8.150 nan 0.000 0.404 142 V N 1.542 121.318 119.914 -0.230 0.000 2.817 142 V HA 0.544 4.664 4.120 -0.000 0.000 0.303 142 V C -1.282 174.571 176.094 -0.401 0.000 1.151 142 V CA -0.724 61.351 62.300 -0.374 0.000 0.929 142 V CB 2.020 33.357 31.823 -0.810 0.000 1.030 142 V HN 0.912 nan 8.190 nan 0.000 0.427 143 K N 5.611 125.786 120.400 -0.375 0.000 2.172 143 K HA 0.611 4.931 4.320 -0.000 0.000 0.276 143 K C -1.485 174.705 176.600 -0.682 0.000 1.013 143 K CA -0.125 55.937 56.287 -0.375 0.000 0.913 143 K CB 1.536 33.856 32.500 -0.299 0.000 1.055 143 K HN 0.551 nan 8.250 nan 0.000 0.461 144 F N 0.386 120.104 119.950 -0.387 0.000 2.520 144 F HA 0.610 5.137 4.527 -0.000 0.000 0.322 144 F C 0.694 176.327 175.800 -0.279 0.000 1.103 144 F CA -0.362 57.478 58.000 -0.267 0.000 0.926 144 F CB 2.507 41.523 39.000 0.028 0.000 1.154 144 F HN 0.650 nan 8.300 nan 0.000 0.453 145 G N 0.379 109.196 108.800 0.029 0.000 2.451 145 G HA2 0.362 4.322 3.960 -0.000 0.000 0.292 145 G HA3 0.362 4.322 3.960 -0.000 0.000 0.292 145 G C -1.561 173.635 174.900 0.493 0.000 1.427 145 G CA -0.925 44.313 45.100 0.229 0.000 0.792 145 G HN 0.597 nan 8.290 nan 0.000 0.498 146 S N -0.476 115.489 115.700 0.442 0.000 2.558 146 S HA 0.074 4.544 4.470 -0.000 0.000 0.288 146 S C 1.059 176.000 174.600 0.568 0.000 1.318 146 S CA 0.169 58.644 58.200 0.458 0.000 1.056 146 S CB 0.218 63.661 63.200 0.404 0.000 0.853 146 S HN 0.592 nan 8.310 nan 0.000 0.505 147 W N 4.475 125.937 121.300 0.270 0.000 2.443 147 W HA -0.018 4.642 4.660 -0.000 0.000 0.296 147 W C 1.473 178.071 176.519 0.132 0.000 1.202 147 W CA 1.431 58.858 57.345 0.136 0.000 1.312 147 W CB -0.098 29.395 29.460 0.056 0.000 1.120 147 W HN 0.717 nan 8.180 nan 0.000 0.536 148 V N -2.661 117.349 119.914 0.159 0.000 3.661 148 V HA 0.231 4.351 4.120 -0.000 0.000 0.271 148 V C -0.511 175.491 176.094 -0.153 0.000 1.315 148 V CA 0.009 62.266 62.300 -0.072 0.000 1.072 148 V CB -0.869 30.849 31.823 -0.175 0.000 0.830 148 V HN -0.018 nan 8.190 nan 0.000 0.443 149 Y N 2.401 122.759 120.300 0.098 0.000 2.341 149 Y HA 0.707 5.256 4.550 -0.000 0.000 0.337 149 Y C 1.020 176.673 175.900 -0.412 0.000 1.014 149 Y CA -0.211 57.853 58.100 -0.061 0.000 1.111 149 Y CB 1.679 40.153 38.460 0.022 0.000 1.194 149 Y HN 0.297 nan 8.280 nan 0.000 0.462 150 S N 0.740 116.148 115.700 -0.486 0.000 2.661 150 S HA 0.301 4.771 4.470 -0.000 0.000 0.265 150 S C 1.529 175.837 174.600 -0.486 0.000 1.225 150 S CA -0.225 57.341 58.200 -1.056 0.000 0.986 150 S CB 0.936 63.671 63.200 -0.774 0.000 1.008 150 S HN 0.920 nan 8.310 nan 0.000 0.565 151 G N -0.383 108.107 108.800 -0.516 0.000 2.498 151 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.219 151 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.219 151 G C 0.534 175.414 174.900 -0.035 0.000 1.119 151 G CA 0.292 45.237 45.100 -0.259 0.000 0.766 151 G HN 0.613 nan 8.290 nan 0.000 0.552 152 F N 0.250 120.153 119.950 -0.078 0.000 2.797 152 F HA 0.319 4.846 4.527 -0.000 0.000 0.302 152 F C 2.068 177.847 175.800 -0.035 0.000 1.130 152 F CA -0.257 57.718 58.000 -0.040 0.000 1.387 152 F CB 0.207 39.192 39.000 -0.024 0.000 1.107 152 F HN 0.216 nan 8.300 nan 0.000 0.577 153 E N -0.521 119.743 120.200 0.106 0.000 2.357 153 E HA 0.308 4.658 4.350 -0.000 0.000 0.202 153 E C 0.194 176.758 176.600 -0.059 0.000 0.855 153 E CA 0.337 56.754 56.400 0.028 0.000 1.048 153 E CB 0.910 30.672 29.700 0.103 0.000 1.037 153 E HN 0.056 nan 8.360 nan 0.000 0.499 154 I N 1.930 122.483 120.570 -0.027 0.000 2.411 154 I HA 0.244 4.414 4.170 -0.000 0.000 0.284 154 I C -0.877 175.254 176.117 0.025 0.000 1.012 154 I CA -0.718 60.577 61.300 -0.008 0.000 1.119 154 I CB 1.410 39.432 38.000 0.037 0.000 1.261 154 I HN 0.024 nan 8.210 nan 0.000 0.448 155 D N 6.558 126.982 120.400 0.039 0.000 2.277 155 D HA 0.634 5.274 4.640 -0.000 0.000 0.250 155 D C -0.793 175.545 176.300 0.063 0.000 1.032 155 D CA -0.102 53.928 54.000 0.049 0.000 0.947 155 D CB 1.734 42.569 40.800 0.058 0.000 1.159 155 D HN 0.275 nan 8.370 nan 0.000 0.460 156 L N 1.116 122.376 121.223 0.062 0.000 2.354 156 L HA 0.567 4.907 4.340 -0.000 0.000 0.264 156 L C -0.124 176.781 176.870 0.057 0.000 1.008 156 L CA -0.892 53.990 54.840 0.069 0.000 0.819 156 L CB 2.066 44.171 42.059 0.077 0.000 1.339 156 L HN 0.409 nan 8.230 nan 0.000 0.420 157 K N -0.637 119.796 120.400 0.055 0.000 2.533 157 K HA 0.730 5.050 4.320 -0.000 0.000 0.272 157 K C -1.101 175.521 176.600 0.036 0.000 0.985 157 K CA -0.803 55.510 56.287 0.043 0.000 0.876 157 K CB 2.131 34.654 32.500 0.039 0.000 1.452 157 K HN 0.558 nan 8.250 nan 0.000 0.439 158 T N -2.041 112.530 114.554 0.029 0.000 2.940 158 T HA 0.311 4.661 4.350 -0.000 0.000 0.288 158 T C -0.201 174.507 174.700 0.014 0.000 1.033 158 T CA -0.647 61.465 62.100 0.020 0.000 1.033 158 T CB 1.395 70.280 68.868 0.027 0.000 1.079 158 T HN 0.524 nan 8.240 nan 0.000 0.496 159 D N 0.189 120.593 120.400 0.006 0.000 2.346 159 D HA 0.190 4.830 4.640 -0.000 0.000 0.206 159 D C 0.605 176.908 176.300 0.005 0.000 1.001 159 D CA 0.724 54.727 54.000 0.004 0.000 0.871 159 D CB 0.727 41.526 40.800 -0.001 0.000 0.943 159 D HN 0.711 nan 8.370 nan 0.000 0.518 160 T N -0.929 113.629 114.554 0.007 0.000 2.853 160 T HA 0.151 4.501 4.350 -0.000 0.000 0.311 160 T C -0.741 173.966 174.700 0.012 0.000 1.307 160 T CA -0.680 61.425 62.100 0.008 0.000 1.019 160 T CB 1.584 70.455 68.868 0.005 0.000 1.264 160 T HN -0.342 nan 8.240 nan 0.000 0.497 161 D N 1.238 121.644 120.400 0.009 0.000 2.348 161 D HA 0.070 4.710 4.640 -0.000 0.000 0.211 161 D C 0.255 176.558 176.300 0.005 0.000 0.998 161 D CA 0.489 54.495 54.000 0.009 0.000 0.873 161 D CB 0.420 41.224 40.800 0.006 0.000 0.925 161 D HN 0.396 nan 8.370 nan 0.000 0.524 162 Q N 1.117 120.920 119.800 0.004 0.000 2.278 162 Q HA 0.283 4.623 4.340 -0.000 0.000 0.257 162 Q C -0.027 175.974 176.000 0.002 0.000 0.928 162 Q CA -0.537 55.265 55.803 -0.001 0.000 0.932 162 Q CB 2.536 31.273 28.738 -0.001 0.000 1.221 162 Q HN -0.087 nan 8.270 nan 0.000 0.434 163 V N 2.579 122.490 119.914 -0.005 0.000 2.655 163 V HA -0.062 4.057 4.120 -0.000 0.000 0.300 163 V C 0.566 176.657 176.094 -0.005 0.000 1.044 163 V CA -0.048 62.252 62.300 -0.001 0.000 1.095 163 V CB 0.756 32.563 31.823 -0.027 0.000 0.952 163 V HN 0.638 nan 8.190 nan 0.000 0.485 164 D N 4.209 124.603 120.400 -0.011 0.000 2.338 164 D HA 0.151 4.791 4.640 -0.000 0.000 0.255 164 D C 0.473 176.778 176.300 0.008 0.000 1.237 164 D CA 0.167 54.162 54.000 -0.010 0.000 0.883 164 D CB 0.939 41.719 40.800 -0.032 0.000 1.087 164 D HN 0.464 nan 8.370 nan 0.000 0.485 165 L N 2.898 124.139 121.223 0.029 0.000 2.667 165 L HA 0.019 4.359 4.340 -0.000 0.000 0.232 165 L C 2.100 179.034 176.870 0.107 0.000 1.138 165 L CA -0.078 54.805 54.840 0.072 0.000 0.921 165 L CB 0.052 42.120 42.059 0.014 0.000 1.180 165 L HN 0.326 nan 8.230 nan 0.000 0.487 166 S N -1.099 114.646 115.700 0.075 0.000 2.474 166 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 166 S C 1.529 176.189 174.600 0.101 0.000 0.997 166 S CA 0.806 59.053 58.200 0.078 0.000 0.949 166 S CB -0.179 63.056 63.200 0.058 0.000 0.766 166 S HN 0.451 nan 8.310 nan 0.000 0.517 167 S N -0.627 115.143 115.700 0.116 0.000 2.741 167 S HA 0.324 4.794 4.470 -0.000 0.000 0.247 167 S C -0.250 174.438 174.600 0.146 0.000 1.050 167 S CA -0.897 57.377 58.200 0.123 0.000 1.025 167 S CB -0.734 62.536 63.200 0.117 0.000 0.897 167 S HN 0.457 nan 8.310 nan 0.000 0.508 168 Y N 2.809 123.156 120.300 0.077 0.000 2.497 168 Y HA 0.297 4.846 4.550 -0.000 0.000 0.334 168 Y C 0.136 176.128 175.900 0.155 0.000 1.199 168 Y CA -0.756 57.405 58.100 0.102 0.000 1.425 168 Y CB 0.245 38.749 38.460 0.073 0.000 1.291 168 Y HN 0.436 nan 8.280 nan 0.000 0.562 169 Y N 6.328 126.233 120.300 -0.659 0.000 2.605 169 Y HA 0.261 4.811 4.550 -0.000 0.000 0.336 169 Y C 0.927 176.742 175.900 -0.142 0.000 1.111 169 Y CA -0.628 57.264 58.100 -0.346 0.000 1.422 169 Y CB 0.489 38.725 38.460 -0.373 0.000 1.193 169 Y HN 0.787 nan 8.280 nan 0.000 0.526 170 A N 3.578 126.256 122.820 -0.237 0.000 2.070 170 A HA -0.091 4.228 4.320 -0.000 0.000 0.220 170 A C 1.733 179.069 177.584 -0.413 0.000 1.159 170 A CA 1.705 53.624 52.037 -0.198 0.000 0.656 170 A CB -0.275 18.676 19.000 -0.082 0.000 0.800 170 A HN 0.627 nan 8.150 nan 0.000 0.453 171 S N -0.387 114.694 115.700 -1.032 0.000 2.601 171 S HA 0.226 4.696 4.470 -0.000 0.000 0.244 171 S C 0.533 174.698 174.600 -0.726 0.000 1.001 171 S CA -0.053 57.672 58.200 -0.792 0.000 0.984 171 S CB -0.086 62.775 63.200 -0.565 0.000 0.842 171 S HN 0.512 nan 8.310 nan 0.000 0.474 172 S N 1.882 117.212 115.700 -0.615 0.000 2.559 172 S HA 0.038 4.508 4.470 -0.000 0.000 0.282 172 S C 1.463 176.032 174.600 -0.052 0.000 1.336 172 S CA -0.104 58.066 58.200 -0.050 0.000 1.037 172 S CB 0.398 63.677 63.200 0.132 0.000 0.853 172 S HN 0.212 nan 8.310 nan 0.000 0.523 173 K N 2.168 122.523 120.400 -0.076 0.000 2.211 173 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 173 K C -0.240 176.031 176.600 -0.548 0.000 1.047 173 K CA 1.353 57.429 56.287 -0.352 0.000 0.935 173 K CB -0.314 31.868 32.500 -0.530 0.000 0.728 173 K HN 0.656 nan 8.250 nan 0.000 0.452 174 Y N 1.078 121.493 120.300 0.193 0.000 2.393 174 Y HA 0.198 4.748 4.550 -0.000 0.000 0.341 174 Y C 0.273 176.328 175.900 0.258 0.000 0.988 174 Y CA -1.536 56.714 58.100 0.250 0.000 1.078 174 Y CB 1.282 39.951 38.460 0.349 0.000 1.203 174 Y HN -0.012 nan 8.280 nan 0.000 0.453 175 E N 2.755 123.131 120.200 0.293 0.000 2.231 175 E HA 0.483 4.832 4.350 -0.000 0.000 0.277 175 E C -1.035 175.612 176.600 0.079 0.000 0.999 175 E CA -0.771 55.721 56.400 0.153 0.000 0.827 175 E CB 1.293 31.045 29.700 0.086 0.000 1.101 175 E HN 0.373 nan 8.360 nan 0.000 0.393 176 I N 4.292 124.766 120.570 -0.160 0.000 2.371 176 I HA 0.043 4.213 4.170 -0.000 0.000 0.290 176 I C 1.024 177.098 176.117 -0.071 0.000 1.028 176 I CA -0.343 60.855 61.300 -0.170 0.000 1.345 176 I CB 0.716 38.446 38.000 -0.449 0.000 1.407 176 I HN 0.818 nan 8.210 nan 0.000 0.501 177 L N 4.324 125.546 121.223 -0.002 0.000 2.168 177 L HA 0.056 4.396 4.340 -0.000 0.000 0.203 177 L C 0.716 177.578 176.870 -0.014 0.000 1.078 177 L CA 0.664 55.502 54.840 -0.004 0.000 0.780 177 L CB -0.108 41.956 42.059 0.008 0.000 0.939 177 L HN 0.804 nan 8.230 nan 0.000 0.451 178 S N -1.332 114.363 115.700 -0.008 0.000 2.567 178 S HA 0.782 5.251 4.470 -0.000 0.000 0.270 178 S C -1.065 173.524 174.600 -0.018 0.000 1.152 178 S CA -0.441 57.749 58.200 -0.017 0.000 0.835 178 S CB 2.422 65.618 63.200 -0.007 0.000 1.115 178 S HN 0.090 nan 8.310 nan 0.000 0.459 179 A N 1.382 124.184 122.820 -0.032 0.000 2.466 179 A HA 0.802 5.122 4.320 -0.000 0.000 0.284 179 A C -0.293 177.266 177.584 -0.042 0.000 1.049 179 A CA -0.268 51.743 52.037 -0.044 0.000 0.760 179 A CB 0.899 19.860 19.000 -0.065 0.000 1.274 179 A HN 1.719 nan 8.150 nan 0.000 0.412 180 T N -0.183 114.343 114.554 -0.046 0.000 2.924 180 T HA 0.787 5.137 4.350 -0.000 0.000 0.291 180 T C -0.706 173.960 174.700 -0.055 0.000 1.045 180 T CA -0.672 61.406 62.100 -0.035 0.000 1.015 180 T CB 1.703 70.559 68.868 -0.021 0.000 1.103 180 T HN 1.019 nan 8.240 nan 0.000 0.496 181 Q N 0.476 120.261 119.800 -0.026 0.000 2.275 181 Q HA 0.615 4.954 4.340 -0.000 0.000 0.266 181 Q C -1.633 174.376 176.000 0.014 0.000 1.002 181 Q CA -0.882 54.915 55.803 -0.010 0.000 0.761 181 Q CB 1.832 30.606 28.738 0.059 0.000 1.255 181 Q HN 0.635 nan 8.270 nan 0.000 0.446 182 T N 2.062 116.622 114.554 0.010 0.000 2.928 182 T HA 0.359 4.709 4.350 -0.000 0.000 0.296 182 T C -0.748 173.965 174.700 0.021 0.000 1.000 182 T CA -0.725 61.383 62.100 0.014 0.000 0.989 182 T CB 1.619 70.490 68.868 0.005 0.000 1.005 182 T HN 0.590 nan 8.240 nan 0.000 0.442 183 R N 2.688 123.205 120.500 0.027 0.000 2.537 183 R HA 0.229 4.569 4.340 -0.000 0.000 0.280 183 R C -0.488 175.823 176.300 0.018 0.000 1.058 183 R CA 0.253 56.370 56.100 0.029 0.000 1.057 183 R CB 0.449 30.768 30.300 0.031 0.000 0.973 183 R HN 0.645 nan 8.270 nan 0.000 0.438 184 Q N 2.157 121.965 119.800 0.014 0.000 2.433 184 Q HA 0.430 4.769 4.340 -0.000 0.000 0.279 184 Q C -1.337 174.652 176.000 -0.018 0.000 1.105 184 Q CA -1.130 54.674 55.803 0.001 0.000 0.815 184 Q CB 2.973 31.711 28.738 -0.000 0.000 1.403 184 Q HN 0.351 nan 8.270 nan 0.000 0.435 185 V N 2.270 122.154 119.914 -0.049 0.000 2.417 185 V HA 0.301 4.421 4.120 -0.000 0.000 0.291 185 V C -0.501 175.450 176.094 -0.240 0.000 1.024 185 V CA -0.695 61.526 62.300 -0.131 0.000 0.861 185 V CB 1.479 33.235 31.823 -0.111 0.000 0.985 185 V HN 0.621 nan 8.190 nan 0.000 0.436 186 Q N 3.275 122.849 119.800 -0.376 0.000 2.306 186 Q HA 0.547 4.887 4.340 -0.000 0.000 0.265 186 Q C -0.998 174.486 176.000 -0.860 0.000 1.022 186 Q CA -0.608 54.845 55.803 -0.584 0.000 0.853 186 Q CB 2.452 30.700 28.738 -0.816 0.000 1.327 186 Q HN 0.700 nan 8.270 nan 0.000 0.449 187 H N 1.722 120.535 119.070 -0.428 0.000 2.638 187 H HA 0.349 4.905 4.556 -0.000 0.000 0.317 187 H C -0.875 174.277 175.328 -0.294 0.000 1.006 187 H CA -0.181 55.701 56.048 -0.277 0.000 1.222 187 H CB 0.675 30.360 29.762 -0.129 0.000 1.419 187 H HN 0.528 nan 8.280 nan 0.000 0.489 188 Y N 0.804 121.089 120.300 -0.024 0.000 2.360 188 Y HA 0.004 4.553 4.550 -0.000 0.000 0.337 188 Y C 1.762 177.613 175.900 -0.082 0.000 1.039 188 Y CA -0.750 57.281 58.100 -0.115 0.000 1.109 188 Y CB 1.651 39.926 38.460 -0.309 0.000 1.201 188 Y HN 0.610 nan 8.280 nan 0.000 0.458 189 S N -0.620 115.139 115.700 0.097 0.000 2.440 189 S HA -0.249 4.221 4.470 -0.000 0.000 0.238 189 S C 1.819 176.422 174.600 0.005 0.000 1.010 189 S CA 1.249 59.471 58.200 0.037 0.000 0.972 189 S CB -1.099 62.111 63.200 0.017 0.000 0.774 189 S HN 0.921 nan 8.310 nan 0.000 0.501 190 C N 0.405 119.686 119.300 -0.032 0.000 2.432 190 C HA 0.319 4.779 4.460 -0.000 0.000 0.280 190 C C 1.064 176.036 174.990 -0.030 0.000 1.353 190 C CA -1.009 57.968 59.018 -0.068 0.000 1.766 190 C CB -1.971 25.670 27.740 -0.164 0.000 1.924 190 C HN 0.645 nan 8.230 nan 0.000 0.509 191 C N 0.766 120.070 119.300 0.008 0.000 2.608 191 C HA 0.478 4.938 4.460 -0.000 0.000 0.325 191 C C -1.143 173.903 174.990 0.093 0.000 1.147 191 C CA -0.642 58.411 59.018 0.059 0.000 1.359 191 C CB 1.561 29.364 27.740 0.105 0.000 1.912 191 C HN 0.299 nan 8.230 nan 0.000 0.466 192 P HA -0.038 nan 4.420 nan 0.000 0.222 192 P C 0.039 177.402 177.300 0.105 0.000 1.153 192 P CA 1.195 64.354 63.100 0.098 0.000 0.798 192 P CB 0.390 32.145 31.700 0.092 0.000 0.796 193 E N 2.126 122.367 120.200 0.068 0.000 2.331 193 E HA 0.225 4.575 4.350 -0.000 0.000 0.272 193 E C -2.118 174.389 176.600 -0.155 0.000 1.036 193 E CA -2.285 54.032 56.400 -0.139 0.000 0.864 193 E CB -0.438 29.118 29.700 -0.239 0.000 1.035 193 E HN 0.279 nan 8.360 nan 0.000 0.408 194 P HA 0.041 nan 4.420 nan 0.000 0.275 194 P C -1.099 176.022 177.300 -0.299 0.000 1.228 194 P CA -0.031 62.846 63.100 -0.371 0.000 0.786 194 P CB 0.450 31.890 31.700 -0.433 0.000 0.927 195 Y N 1.003 121.098 120.300 -0.341 0.000 2.420 195 Y HA 0.407 4.957 4.550 -0.000 0.000 0.334 195 Y C 0.650 176.486 175.900 -0.106 0.000 1.094 195 Y CA -1.035 56.982 58.100 -0.139 0.000 1.126 195 Y CB 1.571 40.065 38.460 0.057 0.000 1.217 195 Y HN 0.114 nan 8.280 nan 0.000 0.462 196 I N 2.550 123.176 120.570 0.093 0.000 2.474 196 I HA 0.320 4.490 4.170 -0.000 0.000 0.294 196 I C -0.809 175.392 176.117 0.140 0.000 1.005 196 I CA -0.958 60.382 61.300 0.067 0.000 1.113 196 I CB 1.282 39.300 38.000 0.031 0.000 1.289 196 I HN 0.713 nan 8.210 nan 0.000 0.436 197 D N 3.688 124.136 120.400 0.080 0.000 2.570 197 D HA 0.586 5.225 4.640 -0.000 0.000 0.244 197 D C -1.379 174.942 176.300 0.036 0.000 1.178 197 D CA -0.610 53.408 54.000 0.029 0.000 0.881 197 D CB 2.067 42.810 40.800 -0.095 0.000 1.453 197 D HN 0.114 nan 8.370 nan 0.000 0.447 198 V N 1.198 121.151 119.914 0.065 0.000 2.370 198 V HA 0.364 4.484 4.120 -0.000 0.000 0.283 198 V C -0.275 175.861 176.094 0.070 0.000 1.023 198 V CA -0.850 61.504 62.300 0.090 0.000 0.857 198 V CB 1.143 33.062 31.823 0.160 0.000 0.985 198 V HN 0.660 nan 8.190 nan 0.000 0.443 199 N N 4.911 123.618 118.700 0.010 0.000 2.426 199 N HA 0.273 5.013 4.740 -0.000 0.000 0.257 199 N C -1.035 174.427 175.510 -0.081 0.000 1.002 199 N CA -0.674 52.354 53.050 -0.038 0.000 0.942 199 N CB 1.027 39.496 38.487 -0.029 0.000 1.112 199 N HN 0.476 nan 8.380 nan 0.000 0.499 200 L N 6.019 127.147 121.223 -0.158 0.000 2.257 200 L HA 0.402 4.742 4.340 -0.000 0.000 0.290 200 L C -1.141 175.617 176.870 -0.186 0.000 1.044 200 L CA -0.410 54.267 54.840 -0.272 0.000 0.810 200 L CB 0.926 42.666 42.059 -0.532 0.000 1.193 200 L HN 0.244 nan 8.230 nan 0.000 0.425 201 V N 6.328 126.174 119.914 -0.114 0.000 2.384 201 V HA 0.480 4.600 4.120 -0.000 0.000 0.287 201 V C -0.047 176.035 176.094 -0.021 0.000 1.020 201 V CA -0.647 61.627 62.300 -0.042 0.000 0.850 201 V CB 2.027 33.841 31.823 -0.015 0.000 0.987 201 V HN 0.521 nan 8.190 nan 0.000 0.436 202 V N 5.261 125.200 119.914 0.041 0.000 2.487 202 V HA 0.501 4.621 4.120 -0.000 0.000 0.298 202 V C -0.259 175.979 176.094 0.239 0.000 1.028 202 V CA -0.942 61.411 62.300 0.089 0.000 0.860 202 V CB 2.030 33.877 31.823 0.039 0.000 0.991 202 V HN 0.827 nan 8.190 nan 0.000 0.427 203 K N 5.435 125.950 120.400 0.190 0.000 2.274 203 K HA 0.775 5.095 4.320 -0.000 0.000 0.262 203 K C -1.060 175.676 176.600 0.226 0.000 0.961 203 K CA -0.301 56.082 56.287 0.161 0.000 0.833 203 K CB 1.658 34.187 32.500 0.049 0.000 1.102 203 K HN 0.648 nan 8.250 nan 0.000 0.436 204 F N -0.045 119.900 119.950 -0.007 0.000 2.645 204 F HA 0.655 5.182 4.527 -0.000 0.000 0.310 204 F C -1.042 174.793 175.800 0.059 0.000 1.102 204 F CA -1.298 56.712 58.000 0.016 0.000 0.952 204 F CB 1.453 40.464 39.000 0.018 0.000 1.326 204 F HN 0.432 nan 8.300 nan 0.000 0.456 205 R N 0.342 120.944 120.500 0.171 0.000 2.764 205 R HA 0.486 4.826 4.340 -0.000 0.000 0.270 205 R C -1.688 174.783 176.300 0.285 0.000 1.014 205 R CA -1.000 55.161 56.100 0.101 0.000 0.904 205 R CB 1.855 32.166 30.300 0.018 0.000 1.236 205 R HN 0.792 nan 8.270 nan 0.000 0.466 206 E N 1.780 122.115 120.200 0.225 0.000 2.415 206 E HA 0.016 4.366 4.350 -0.000 0.000 0.263 206 E C -0.428 176.195 176.600 0.037 0.000 0.995 206 E CA -0.080 56.386 56.400 0.110 0.000 0.915 206 E CB 0.866 30.599 29.700 0.054 0.000 0.951 206 E HN 0.244 nan 8.360 nan 0.000 0.449 207 R N 2.700 123.190 120.500 -0.017 0.000 2.522 207 R HA 0.034 4.373 4.340 -0.000 0.000 0.284 207 R C -0.173 176.114 176.300 -0.022 0.000 1.032 207 R CA 0.214 56.307 56.100 -0.012 0.000 1.049 207 R CB 0.390 30.667 30.300 -0.039 0.000 0.956 207 R HN 0.359 nan 8.270 nan 0.000 0.422 208 R N 0.000 120.494 120.500 -0.010 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 208 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535