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 2d26_1_C DATA FIRST_RESID 20 DATA SEQUENCE TEAQRNSWPS QISLQYSSWA HTcGGTLIRQ NWVMTAAHcV DRELTRVVVG DATA SEQUENCE EHNLNQNDGT EQYVGVQKIV VHPYWNTDDA GYDIALLRLA QSVTLNSYVQ DATA SEQUENCE LGVLPRAGTI LANNSPcYIT GWXXXXXXXX QLAQTLQQAY LPTVDYAIcS DATA SEQUENCE SYWGSTVKNS MVcAGGXXXX XcQGDSGGPL HcLVNGQYAV HGVTSFVRLG DATA SEQUENCE cVTRKPTVFT RVSAYISWIN NVIASN 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 20 T HA 0.000 nan 4.350 nan 0.000 0.228 20 T C 0.000 174.750 174.700 0.083 0.000 1.109 20 T CA 0.000 62.149 62.100 0.082 0.000 1.349 20 T CB 0.000 68.918 68.868 0.083 0.000 0.612 21 E N 0.308 120.560 120.200 0.086 0.000 2.242 21 E HA 0.721 5.071 4.350 0.000 0.000 0.275 21 E C -0.056 176.613 176.600 0.115 0.000 1.002 21 E CA -0.900 55.567 56.400 0.111 0.000 0.841 21 E CB 1.812 31.596 29.700 0.139 0.000 1.109 21 E HN 0.924 nan 8.360 nan 0.000 0.394 22 A N 3.005 125.919 122.820 0.157 0.000 2.304 22 A HA 0.177 4.497 4.320 0.000 0.000 0.301 22 A C 0.031 177.644 177.584 0.048 0.000 1.132 22 A CA -0.825 51.299 52.037 0.146 0.000 0.819 22 A CB 0.575 19.765 19.000 0.317 0.000 1.094 22 A HN 0.631 nan 8.150 nan 0.000 0.492 23 Q N 0.705 120.458 119.800 -0.079 0.000 2.304 23 Q HA 0.085 4.425 4.340 0.000 0.000 0.301 23 Q C 1.915 177.792 176.000 -0.204 0.000 1.063 23 Q CA 0.826 56.532 55.803 -0.161 0.000 0.947 23 Q CB -0.071 28.544 28.738 -0.206 0.000 1.201 23 Q HN 0.976 nan 8.270 nan 0.000 0.389 24 R N 4.374 124.693 120.500 -0.302 0.000 2.335 24 R HA -0.261 4.079 4.340 0.000 0.000 0.219 24 R C 0.817 176.992 176.300 -0.208 0.000 1.088 24 R CA 2.371 58.250 56.100 -0.369 0.000 0.828 24 R CB -1.392 28.706 30.300 -0.337 0.000 0.902 24 R HN 0.779 nan 8.270 nan 0.000 0.409 25 N N 0.296 118.865 118.700 -0.218 0.000 3.234 25 N HA 0.240 4.980 4.740 0.000 0.000 0.272 25 N C -0.095 175.298 175.510 -0.195 0.000 1.254 25 N CA 0.252 53.222 53.050 -0.133 0.000 1.087 25 N CB 1.438 39.882 38.487 -0.072 0.000 1.356 25 N HN 0.515 nan 8.380 nan 0.000 0.511 26 S N -0.115 115.384 115.700 -0.334 0.000 2.404 26 S HA 0.069 4.539 4.470 0.000 0.000 0.223 26 S C 0.024 173.976 174.600 -1.079 0.000 1.040 26 S CA 0.509 58.232 58.200 -0.795 0.000 0.957 26 S CB 0.193 62.784 63.200 -1.015 0.000 0.826 26 S HN 0.516 nan 8.310 nan 0.000 0.491 27 W N 2.561 123.781 121.300 -0.132 0.000 2.406 27 W HA 0.420 5.080 4.660 0.000 0.000 0.308 27 W C -2.401 174.099 176.519 -0.031 0.000 0.965 27 W CA -2.096 55.172 57.345 -0.129 0.000 1.589 27 W CB 0.264 29.611 29.460 -0.189 0.000 1.417 27 W HN 0.046 nan 8.180 nan 0.000 0.415 28 P HA -0.119 nan 4.420 nan 0.000 0.239 28 P C 0.947 178.322 177.300 0.125 0.000 1.184 28 P CA 1.200 64.360 63.100 0.100 0.000 0.760 28 P CB 0.139 31.869 31.700 0.050 0.000 0.884 29 S N -3.420 112.383 115.700 0.172 0.000 2.701 29 S HA 0.191 4.661 4.470 0.000 0.000 0.242 29 S C 0.676 175.386 174.600 0.184 0.000 1.025 29 S CA -0.480 57.815 58.200 0.158 0.000 1.016 29 S CB -0.240 63.050 63.200 0.151 0.000 0.977 29 S HN -0.052 nan 8.310 nan 0.000 0.546 30 Q N 1.591 121.527 119.800 0.226 0.000 2.373 30 Q HA 0.619 4.959 4.340 0.000 0.000 0.255 30 Q C -0.857 175.288 176.000 0.242 0.000 0.980 30 Q CA 0.130 56.063 55.803 0.217 0.000 0.882 30 Q CB 0.523 29.375 28.738 0.189 0.000 1.249 30 Q HN 0.581 nan 8.270 nan 0.000 0.438 31 I N 1.089 121.824 120.570 0.275 0.000 2.865 31 I HA 0.327 4.497 4.170 0.000 0.000 0.302 31 I C -0.957 175.387 176.117 0.379 0.000 1.140 31 I CA -0.827 60.628 61.300 0.260 0.000 1.021 31 I CB 2.506 40.592 38.000 0.144 0.000 1.233 31 I HN 0.527 nan 8.210 nan 0.000 0.427 32 S N 5.201 121.022 115.700 0.202 0.000 2.532 32 S HA 0.406 4.876 4.470 0.000 0.000 0.256 32 S C -0.855 173.774 174.600 0.049 0.000 1.298 32 S CA -0.523 57.763 58.200 0.144 0.000 1.166 32 S CB 0.166 63.213 63.200 -0.255 0.000 1.022 32 S HN 0.404 nan 8.310 nan 0.000 0.480 33 L N 5.540 126.782 121.223 0.032 0.000 2.500 33 L HA 0.279 4.619 4.340 0.000 0.000 0.272 33 L C 0.152 177.001 176.870 -0.036 0.000 1.149 33 L CA 1.120 55.946 54.840 -0.023 0.000 0.897 33 L CB 0.368 42.408 42.059 -0.030 0.000 1.178 33 L HN 0.628 nan 8.230 nan 0.000 0.473 34 Q N 3.438 123.253 119.800 0.026 0.000 2.306 34 Q HA 0.456 4.796 4.340 0.000 0.000 0.265 34 Q C -0.213 175.977 176.000 0.317 0.000 1.022 34 Q CA -0.193 55.697 55.803 0.146 0.000 0.853 34 Q CB 1.379 30.237 28.738 0.200 0.000 1.327 34 Q HN 0.634 nan 8.270 nan 0.000 0.449 35 Y N 0.301 120.774 120.300 0.288 0.000 2.781 35 Y HA 0.246 4.796 4.550 0.000 0.000 0.182 35 Y C 2.371 178.342 175.900 0.119 0.000 0.949 35 Y CA 0.330 58.580 58.100 0.249 0.000 1.525 35 Y CB -1.267 37.251 38.460 0.097 0.000 1.138 35 Y HN 0.825 nan 8.280 nan 0.000 0.454 36 S N 0.499 116.103 115.700 -0.161 0.000 2.557 36 S HA 0.172 4.642 4.470 0.000 0.000 0.267 36 S C 1.135 175.628 174.600 -0.178 0.000 0.972 36 S CA 1.751 59.860 58.200 -0.152 0.000 0.963 36 S CB -1.269 61.881 63.200 -0.084 0.000 0.739 36 S HN 1.558 nan 8.310 nan 0.000 0.534 37 S N -1.926 113.629 115.700 -0.241 0.000 2.998 37 S HA 0.811 5.281 4.470 0.000 0.000 0.323 37 S C -1.429 172.909 174.600 -0.437 0.000 1.141 37 S CA -0.982 57.101 58.200 -0.195 0.000 0.873 37 S CB 0.511 63.697 63.200 -0.023 0.000 1.315 37 S HN 0.437 nan 8.310 nan 0.000 0.637 38 W N 0.313 121.611 121.300 -0.004 0.000 2.702 38 W HA 0.769 5.429 4.660 0.000 0.000 0.331 38 W C -0.234 176.288 176.519 0.005 0.000 1.049 38 W CA -0.583 56.764 57.345 0.004 0.000 1.230 38 W CB 2.020 31.490 29.460 0.017 0.000 1.408 38 W HN 0.924 nan 8.180 nan 0.000 0.492 39 A N 2.263 125.210 122.820 0.211 0.000 2.288 39 A HA 0.452 4.772 4.320 0.000 0.000 0.320 39 A C -0.852 176.821 177.584 0.148 0.000 1.217 39 A CA -0.613 51.506 52.037 0.138 0.000 0.840 39 A CB 0.220 19.263 19.000 0.071 0.000 1.179 39 A HN 0.741 nan 8.150 nan 0.000 0.504 40 H N 1.670 120.750 119.070 0.017 0.000 2.852 40 H HA 0.375 4.931 4.556 0.000 0.000 0.362 40 H C 0.786 176.133 175.328 0.031 0.000 1.122 40 H CA 1.849 57.880 56.048 -0.028 0.000 1.419 40 H CB 0.796 30.482 29.762 -0.127 0.000 1.401 40 H HN 0.589 nan 8.280 nan 0.000 0.609 41 T N 1.691 115.771 114.554 -0.791 0.000 3.422 41 T HA 0.197 4.547 4.350 0.000 0.000 0.179 41 T C -0.211 174.222 174.700 -0.446 0.000 0.946 41 T CA 0.355 62.209 62.100 -0.409 0.000 1.025 41 T CB -0.071 68.696 68.868 -0.168 0.000 1.298 41 T HN 0.567 nan 8.240 nan 0.000 0.312 42 c N 1.516 119.929 118.600 -0.312 0.000 2.486 42 c HA 0.821 5.391 4.570 0.000 0.000 0.348 42 c C 1.979 176.096 174.090 0.046 0.000 1.203 42 c CA -0.457 55.814 56.329 -0.097 0.000 1.911 42 c CB 1.003 43.471 42.510 -0.069 0.000 2.340 42 c HN 0.844 nan 8.230 nan 0.000 0.511 43 G N 0.239 109.143 108.800 0.174 0.000 2.679 43 G HA2 0.471 4.431 3.960 0.000 0.000 0.185 43 G HA3 0.471 4.431 3.960 0.000 0.000 0.185 43 G C 0.435 175.444 174.900 0.182 0.000 1.656 43 G CA 0.759 46.029 45.100 0.284 0.000 0.892 43 G HN 1.940 nan 8.290 nan 0.000 0.389 44 G N -2.306 106.555 108.800 0.103 0.000 3.055 44 G HA2 0.275 4.235 3.960 0.000 0.000 0.686 44 G HA3 0.275 4.235 3.960 0.000 0.000 0.686 44 G C -0.317 174.635 174.900 0.087 0.000 1.087 44 G CA 0.088 45.229 45.100 0.068 0.000 0.779 44 G HN 0.802 nan 8.290 nan 0.000 0.599 45 T N 0.726 115.314 114.554 0.056 0.000 2.881 45 T HA 0.675 5.025 4.350 0.000 0.000 0.278 45 T C 0.291 175.041 174.700 0.083 0.000 0.982 45 T CA -0.329 61.815 62.100 0.073 0.000 0.989 45 T CB 1.062 69.951 68.868 0.035 0.000 1.058 45 T HN 1.055 nan 8.240 nan 0.000 0.529 46 L N 3.509 124.788 121.223 0.093 0.000 2.343 46 L HA 0.577 4.917 4.340 0.000 0.000 0.275 46 L C 0.628 177.548 176.870 0.083 0.000 1.056 46 L CA -0.031 54.864 54.840 0.090 0.000 0.804 46 L CB 1.082 43.194 42.059 0.087 0.000 1.203 46 L HN 0.746 nan 8.230 nan 0.000 0.440 47 I N -0.694 119.933 120.570 0.095 0.000 4.592 47 I HA 0.491 4.661 4.170 0.000 0.000 0.329 47 I C 0.179 176.339 176.117 0.071 0.000 1.309 47 I CA -0.384 60.958 61.300 0.069 0.000 1.243 47 I CB 0.424 38.453 38.000 0.048 0.000 1.241 47 I HN 0.545 nan 8.210 nan 0.000 0.434 48 R N 0.539 121.108 120.500 0.115 0.000 2.739 48 R HA 0.227 4.567 4.340 0.000 0.000 0.266 48 R C -0.363 176.014 176.300 0.129 0.000 1.044 48 R CA -0.555 55.615 56.100 0.117 0.000 0.885 48 R CB 1.102 31.488 30.300 0.143 0.000 1.260 48 R HN -0.024 nan 8.270 nan 0.000 0.477 49 Q N 0.753 120.607 119.800 0.091 0.000 2.534 49 Q HA -0.220 4.120 4.340 0.000 0.000 0.218 49 Q C 0.397 176.424 176.000 0.044 0.000 0.989 49 Q CA 1.855 57.693 55.803 0.059 0.000 0.903 49 Q CB -0.228 28.535 28.738 0.042 0.000 0.942 49 Q HN 0.395 nan 8.270 nan 0.000 0.501 50 N N -2.440 116.313 118.700 0.088 0.000 2.301 50 N HA 0.093 4.833 4.740 0.000 0.000 0.247 50 N C -1.576 173.782 175.510 -0.253 0.000 1.347 50 N CA -0.232 52.779 53.050 -0.065 0.000 0.844 50 N CB -0.081 38.343 38.487 -0.104 0.000 1.332 50 N HN 0.064 nan 8.380 nan 0.000 0.494 51 W N 0.216 121.500 121.300 -0.026 0.000 3.259 51 W HA 0.755 5.415 4.660 0.000 0.000 0.331 51 W C -0.644 175.863 176.519 -0.020 0.000 1.144 51 W CA -0.815 56.511 57.345 -0.031 0.000 1.227 51 W CB 1.293 30.724 29.460 -0.049 0.000 1.371 51 W HN 0.003 nan 8.180 nan 0.000 0.491 52 V N 3.684 123.707 119.914 0.181 0.000 2.628 52 V HA 0.838 4.958 4.120 0.000 0.000 0.306 52 V C -0.747 175.424 176.094 0.129 0.000 1.045 52 V CA -1.498 60.872 62.300 0.117 0.000 0.905 52 V CB 2.028 33.884 31.823 0.056 0.000 0.997 52 V HN 0.649 nan 8.190 nan 0.000 0.436 53 M N 4.398 124.056 119.600 0.097 0.000 2.336 53 M HA 0.779 5.259 4.480 0.000 0.000 0.342 53 M C 0.090 176.411 176.300 0.036 0.000 1.128 53 M CA -0.039 55.308 55.300 0.078 0.000 1.016 53 M CB 1.722 34.362 32.600 0.066 0.000 1.665 53 M HN 1.004 nan 8.290 nan 0.000 0.445 54 T N 1.267 115.823 114.554 0.005 0.000 2.590 54 T HA 0.863 5.213 4.350 0.000 0.000 0.282 54 T C -0.520 174.095 174.700 -0.140 0.000 0.989 54 T CA -0.823 61.245 62.100 -0.053 0.000 1.091 54 T CB 0.743 69.577 68.868 -0.056 0.000 1.460 54 T HN 0.786 nan 8.240 nan 0.000 0.499 55 A N -0.270 122.399 122.820 -0.251 0.000 2.286 55 A HA 0.799 5.119 4.320 0.000 0.000 0.286 55 A C 1.550 178.832 177.584 -0.503 0.000 1.097 55 A CA -0.139 51.626 52.037 -0.454 0.000 0.821 55 A CB 0.075 18.623 19.000 -0.753 0.000 1.076 55 A HN 1.421 nan 8.150 nan 0.000 0.490 56 A N 0.313 122.728 122.820 -0.675 0.000 1.898 56 A HA -0.050 4.270 4.320 0.000 0.000 0.214 56 A C 1.688 178.911 177.584 -0.601 0.000 1.183 56 A CA 1.401 53.013 52.037 -0.709 0.000 0.622 56 A CB -1.048 17.222 19.000 -1.218 0.000 0.824 56 A HN 1.059 nan 8.150 nan 0.000 0.444 57 H N -1.663 117.053 119.070 -0.590 0.000 2.568 57 H HA -0.055 4.501 4.556 0.000 0.000 0.281 57 H C 1.620 176.920 175.328 -0.046 0.000 1.028 57 H CA 1.028 56.987 56.048 -0.148 0.000 1.199 57 H CB -0.532 29.228 29.762 -0.004 0.000 1.352 57 H HN 0.444 nan 8.280 nan 0.000 0.605 58 c N 1.065 119.547 118.600 -0.197 0.000 2.564 58 c HA -0.003 4.567 4.570 0.000 0.000 0.281 58 c C 2.370 176.452 174.090 -0.013 0.000 1.314 58 c CA 0.504 56.783 56.329 -0.082 0.000 1.706 58 c CB -0.386 42.012 42.510 -0.187 0.000 2.109 58 c HN 0.613 nan 8.230 nan 0.000 0.502 59 V N -0.265 119.629 119.914 -0.034 0.000 3.226 59 V HA 0.340 4.460 4.120 0.000 0.000 0.385 59 V C 0.843 176.972 176.094 0.058 0.000 1.268 59 V CA 1.030 63.339 62.300 0.015 0.000 1.443 59 V CB -1.803 30.026 31.823 0.010 0.000 1.290 59 V HN 0.535 nan 8.190 nan 0.000 0.490 60 D N 1.320 121.772 120.400 0.086 0.000 2.077 60 D HA -0.077 4.563 4.640 0.000 0.000 0.197 60 D C 1.535 177.904 176.300 0.116 0.000 0.983 60 D CA 1.390 55.477 54.000 0.145 0.000 0.841 60 D CB -0.102 40.807 40.800 0.183 0.000 0.992 60 D HN 0.618 nan 8.370 nan 0.000 0.450 61 R N -0.609 119.945 120.500 0.091 0.000 2.649 61 R HA 0.449 4.789 4.340 0.000 0.000 0.270 61 R C 1.320 177.656 176.300 0.060 0.000 1.105 61 R CA 0.714 56.856 56.100 0.070 0.000 1.193 61 R CB 0.653 30.988 30.300 0.057 0.000 1.120 61 R HN 0.352 nan 8.270 nan 0.000 0.561 62 E N 2.718 122.948 120.200 0.049 0.000 2.357 62 E HA 0.037 4.387 4.350 0.000 0.000 0.194 62 E C 0.254 176.878 176.600 0.039 0.000 1.177 62 E CA 0.186 56.612 56.400 0.043 0.000 0.998 62 E CB -0.815 28.906 29.700 0.035 0.000 1.106 62 E HN 0.311 nan 8.360 nan 0.000 0.470 63 L N 0.786 122.035 121.223 0.043 0.000 2.461 63 L HA 0.328 4.668 4.340 0.000 0.000 0.259 63 L C 1.321 178.229 176.870 0.063 0.000 1.248 63 L CA 0.533 55.399 54.840 0.043 0.000 0.823 63 L CB 0.501 42.591 42.059 0.052 0.000 1.111 63 L HN 0.311 nan 8.230 nan 0.000 0.516 64 T N -1.019 113.584 114.554 0.082 0.000 2.918 64 T HA 0.907 5.257 4.350 0.000 0.000 0.286 64 T C -0.483 174.383 174.700 0.277 0.000 1.026 64 T CA -0.949 61.233 62.100 0.135 0.000 1.031 64 T CB 1.971 70.911 68.868 0.120 0.000 1.046 64 T HN 0.888 nan 8.240 nan 0.000 0.479 65 R N -0.656 119.754 120.500 -0.150 0.000 3.112 65 R HA 0.578 4.918 4.340 0.000 0.000 0.271 65 R C -1.873 174.277 176.300 -0.250 0.000 1.008 65 R CA -1.146 54.740 56.100 -0.357 0.000 0.903 65 R CB 0.598 30.355 30.300 -0.904 0.000 1.267 65 R HN 0.943 nan 8.270 nan 0.000 0.514 66 V N -0.322 119.472 119.914 -0.199 0.000 2.769 66 V HA 0.894 5.014 4.120 0.000 0.000 0.312 66 V C -0.898 175.097 176.094 -0.165 0.000 1.061 66 V CA -0.771 61.446 62.300 -0.137 0.000 0.931 66 V CB 2.112 33.887 31.823 -0.080 0.000 1.010 66 V HN 0.590 nan 8.190 nan 0.000 0.433 67 V N 4.446 124.261 119.914 -0.165 0.000 2.448 67 V HA 0.796 4.916 4.120 0.000 0.000 0.295 67 V C 0.606 176.602 176.094 -0.163 0.000 1.025 67 V CA 0.090 62.226 62.300 -0.274 0.000 0.859 67 V CB 1.243 32.837 31.823 -0.382 0.000 0.988 67 V HN 1.273 nan 8.190 nan 0.000 0.431 68 V N 2.964 122.776 119.914 -0.170 0.000 2.716 68 V HA 0.847 4.967 4.120 0.000 0.000 0.304 68 V C 1.138 177.204 176.094 -0.046 0.000 1.053 68 V CA -0.278 61.990 62.300 -0.054 0.000 0.984 68 V CB 1.239 33.043 31.823 -0.032 0.000 1.021 68 V HN 1.414 nan 8.190 nan 0.000 0.467 69 G N 2.153 110.984 108.800 0.051 0.000 2.370 69 G HA2 -0.130 3.830 3.960 0.000 0.000 0.293 69 G HA3 -0.130 3.830 3.960 0.000 0.000 0.293 69 G C -0.071 174.862 174.900 0.055 0.000 0.992 69 G CA 0.641 45.786 45.100 0.075 0.000 1.247 69 G HN 1.043 nan 8.290 nan 0.000 0.505 70 E N -1.542 118.745 120.200 0.146 0.000 2.312 70 E HA 0.538 4.888 4.350 0.000 0.000 0.267 70 E C 0.479 177.328 176.600 0.415 0.000 0.894 70 E CA -0.847 55.655 56.400 0.170 0.000 0.773 70 E CB 1.751 31.472 29.700 0.035 0.000 1.241 70 E HN 0.444 nan 8.360 nan 0.000 0.432 71 H N 1.436 120.654 119.070 0.247 0.000 2.573 71 H HA 0.166 4.722 4.556 0.000 0.000 0.236 71 H C -0.293 175.291 175.328 0.427 0.000 0.907 71 H CA 0.176 56.430 56.048 0.343 0.000 1.058 71 H CB 0.689 30.535 29.762 0.139 0.000 1.417 71 H HN 0.309 nan 8.280 nan 0.000 0.425 72 N N 0.519 119.295 118.700 0.126 0.000 2.483 72 N HA 0.205 4.945 4.740 0.000 0.000 0.267 72 N C -0.202 175.247 175.510 -0.102 0.000 0.998 72 N CA 0.217 53.258 53.050 -0.015 0.000 0.918 72 N CB 1.259 39.794 38.487 0.080 0.000 1.215 72 N HN 0.320 nan 8.380 nan 0.000 0.500 73 L N 2.440 123.483 121.223 -0.301 0.000 2.747 73 L HA 0.210 4.550 4.340 0.000 0.000 0.248 73 L C 1.116 177.922 176.870 -0.107 0.000 1.191 73 L CA 1.111 55.773 54.840 -0.297 0.000 1.003 73 L CB -1.958 39.774 42.059 -0.545 0.000 1.235 73 L HN 0.896 nan 8.230 nan 0.000 0.426 74 N N -2.123 116.550 118.700 -0.045 0.000 2.166 74 N HA 0.091 4.831 4.740 0.000 0.000 0.222 74 N C 0.321 175.848 175.510 0.028 0.000 1.282 74 N CA 0.475 53.526 53.050 0.002 0.000 0.890 74 N CB 0.267 38.755 38.487 0.002 0.000 1.114 74 N HN 0.792 nan 8.380 nan 0.000 0.494 75 Q N -0.658 119.166 119.800 0.039 0.000 2.445 75 Q HA 0.434 4.775 4.340 0.000 0.000 0.281 75 Q C -1.470 174.577 176.000 0.079 0.000 1.101 75 Q CA -1.070 54.766 55.803 0.055 0.000 0.833 75 Q CB 1.207 29.980 28.738 0.058 0.000 1.416 75 Q HN 0.006 nan 8.270 nan 0.000 0.451 76 N N 0.965 119.711 118.700 0.077 0.000 2.696 76 N HA 0.134 4.874 4.740 0.000 0.000 0.246 76 N C -1.083 174.471 175.510 0.075 0.000 1.057 76 N CA -0.183 52.928 53.050 0.102 0.000 0.867 76 N CB 1.096 39.641 38.487 0.096 0.000 1.141 76 N HN 0.579 nan 8.380 nan 0.000 0.517 77 D N 2.177 122.617 120.400 0.066 0.000 2.332 77 D HA 0.111 4.751 4.640 0.000 0.000 0.244 77 D C 1.554 177.874 176.300 0.034 0.000 1.136 77 D CA 0.709 54.729 54.000 0.034 0.000 0.884 77 D CB -0.144 40.661 40.800 0.007 0.000 0.906 77 D HN 0.844 nan 8.370 nan 0.000 0.520 78 G N 0.696 109.535 108.800 0.066 0.000 2.746 78 G HA2 -0.406 3.554 3.960 0.000 0.000 0.236 78 G HA3 -0.406 3.554 3.960 0.000 0.000 0.236 78 G C 1.149 176.092 174.900 0.072 0.000 1.172 78 G CA 0.988 46.132 45.100 0.073 0.000 0.736 78 G HN 0.605 nan 8.290 nan 0.000 0.519 79 T N 0.918 115.495 114.554 0.039 0.000 4.508 79 T HA 0.561 4.911 4.350 0.000 0.000 0.232 79 T C 0.317 175.029 174.700 0.020 0.000 1.027 79 T CA 1.521 63.643 62.100 0.037 0.000 0.999 79 T CB -0.337 68.498 68.868 -0.056 0.000 1.402 79 T HN 0.691 nan 8.240 nan 0.000 1.003 80 E N 0.119 120.334 120.200 0.024 0.000 2.458 80 E HA 0.657 5.007 4.350 0.000 0.000 0.278 80 E C -1.017 175.508 176.600 -0.125 0.000 1.004 80 E CA -0.792 55.558 56.400 -0.082 0.000 0.823 80 E CB 1.823 31.447 29.700 -0.127 0.000 1.396 80 E HN 0.377 nan 8.360 nan 0.000 0.463 81 Q N 1.089 120.669 119.800 -0.367 0.000 2.313 81 Q HA 0.305 4.645 4.340 0.000 0.000 0.255 81 Q C -1.885 173.836 176.000 -0.464 0.000 0.944 81 Q CA -0.406 55.245 55.803 -0.254 0.000 0.881 81 Q CB 1.249 29.937 28.738 -0.082 0.000 1.375 81 Q HN 0.527 nan 8.270 nan 0.000 0.422 82 Y N 0.980 121.235 120.300 -0.075 0.000 2.419 82 Y HA 0.784 5.334 4.550 0.000 0.000 0.328 82 Y C -0.181 175.639 175.900 -0.134 0.000 1.162 82 Y CA -0.967 57.052 58.100 -0.136 0.000 1.174 82 Y CB 2.075 40.429 38.460 -0.177 0.000 1.228 82 Y HN 0.342 nan 8.280 nan 0.000 0.473 83 V N 1.156 121.037 119.914 -0.055 0.000 2.871 83 V HA 0.592 4.712 4.120 0.000 0.000 0.283 83 V C -0.391 175.621 176.094 -0.138 0.000 1.422 83 V CA -0.467 61.785 62.300 -0.081 0.000 0.943 83 V CB 1.273 33.055 31.823 -0.068 0.000 1.125 83 V HN 1.003 nan 8.190 nan 0.000 0.440 84 G N 3.779 112.502 108.800 -0.128 0.000 2.599 84 G HA2 0.558 4.518 3.960 0.000 0.000 0.264 84 G HA3 0.558 4.518 3.960 0.000 0.000 0.264 84 G C -0.160 174.675 174.900 -0.108 0.000 1.200 84 G CA 0.101 45.124 45.100 -0.128 0.000 0.896 84 G HN 1.811 nan 8.290 nan 0.000 0.536 85 V N -0.305 119.554 119.914 -0.092 0.000 2.347 85 V HA 0.397 4.517 4.120 0.000 0.000 0.280 85 V C 1.034 177.071 176.094 -0.095 0.000 1.021 85 V CA -0.550 61.684 62.300 -0.110 0.000 0.847 85 V CB 0.862 32.629 31.823 -0.093 0.000 0.990 85 V HN 0.967 nan 8.190 nan 0.000 0.444 86 Q N 4.482 124.204 119.800 -0.129 0.000 1.956 86 Q HA -0.151 4.189 4.340 0.000 0.000 0.208 86 Q C 0.604 176.555 176.000 -0.081 0.000 0.998 86 Q CA 2.525 58.267 55.803 -0.101 0.000 0.855 86 Q CB 0.154 28.816 28.738 -0.126 0.000 0.928 86 Q HN 0.950 nan 8.270 nan 0.000 0.418 87 K N -1.680 118.651 120.400 -0.115 0.000 2.498 87 K HA 0.637 4.957 4.320 0.000 0.000 0.254 87 K C -0.799 175.759 176.600 -0.071 0.000 0.933 87 K CA -0.053 56.194 56.287 -0.067 0.000 0.806 87 K CB 1.564 34.040 32.500 -0.040 0.000 1.301 87 K HN 0.140 nan 8.250 nan 0.000 0.432 88 I N 0.971 121.535 120.570 -0.010 0.000 2.566 88 I HA 0.808 4.978 4.170 0.000 0.000 0.303 88 I C -0.597 175.573 176.117 0.088 0.000 0.983 88 I CA -0.787 60.531 61.300 0.030 0.000 1.235 88 I CB 1.409 39.431 38.000 0.035 0.000 1.386 88 I HN 0.676 nan 8.210 nan 0.000 0.494 89 V N 4.879 124.884 119.914 0.152 0.000 2.569 89 V HA 0.861 4.981 4.120 0.000 0.000 0.301 89 V C -0.160 176.089 176.094 0.257 0.000 1.044 89 V CA -0.109 62.312 62.300 0.202 0.000 0.874 89 V CB 0.752 32.719 31.823 0.240 0.000 1.002 89 V HN 2.110 nan 8.190 nan 0.000 0.424 90 V N 5.362 125.410 119.914 0.225 0.000 2.834 90 V HA 0.604 4.724 4.120 0.000 0.000 0.313 90 V C 0.429 176.666 176.094 0.239 0.000 1.060 90 V CA -1.090 61.338 62.300 0.213 0.000 0.989 90 V CB 1.436 33.359 31.823 0.167 0.000 1.041 90 V HN 1.030 nan 8.190 nan 0.000 0.459 91 H N 5.412 124.501 119.070 0.031 0.000 3.034 91 H HA 0.063 4.619 4.556 0.000 0.000 0.324 91 H C -1.410 173.893 175.328 -0.042 0.000 1.015 91 H CA -0.592 55.331 56.048 -0.208 0.000 1.429 91 H CB 1.852 31.398 29.762 -0.360 0.000 1.429 91 H HN 0.600 nan 8.280 nan 0.000 0.585 92 P HA -0.191 nan 4.420 nan 0.000 0.217 92 P C 0.316 177.501 177.300 -0.191 0.000 1.148 92 P CA 1.406 64.342 63.100 -0.273 0.000 0.828 92 P CB 0.013 31.405 31.700 -0.514 0.000 0.783 93 Y N -1.669 118.643 120.300 0.020 0.000 2.537 93 Y HA 0.183 4.733 4.550 0.000 0.000 0.303 93 Y C 1.084 176.817 175.900 -0.277 0.000 1.176 93 Y CA -1.324 56.581 58.100 -0.324 0.000 1.273 93 Y CB -0.872 37.020 38.460 -0.948 0.000 1.110 93 Y HN 0.124 nan 8.280 nan 0.000 0.518 94 W N 1.560 122.881 121.300 0.035 0.000 2.438 94 W HA 0.470 5.130 4.660 0.000 0.000 0.324 94 W C -1.527 175.031 176.519 0.064 0.000 1.119 94 W CA -0.581 56.825 57.345 0.102 0.000 1.221 94 W CB 1.280 30.813 29.460 0.121 0.000 1.253 94 W HN 0.024 nan 8.180 nan 0.000 0.555 95 N N 3.110 121.015 118.700 -1.326 0.000 2.503 95 N HA 0.248 4.988 4.740 0.000 0.000 0.287 95 N C 0.979 175.556 175.510 -1.555 0.000 1.096 95 N CA 0.399 52.747 53.050 -1.170 0.000 0.936 95 N CB 2.051 40.235 38.487 -0.505 0.000 1.570 95 N HN 0.533 nan 8.380 nan 0.000 0.504 96 T N 0.210 114.146 114.554 -1.030 0.000 2.607 96 T HA -0.268 4.082 4.350 0.000 0.000 0.267 96 T C 1.163 175.659 174.700 -0.339 0.000 1.049 96 T CA 2.159 64.006 62.100 -0.423 0.000 1.162 96 T CB -0.711 68.156 68.868 -0.001 0.000 0.863 96 T HN 0.691 nan 8.240 nan 0.000 0.424 97 D N 2.236 122.476 120.400 -0.267 0.000 2.495 97 D HA -0.100 4.540 4.640 0.000 0.000 0.201 97 D C 1.206 177.376 176.300 -0.218 0.000 1.041 97 D CA 1.937 55.823 54.000 -0.191 0.000 0.890 97 D CB -1.162 39.540 40.800 -0.164 0.000 1.089 97 D HN 0.660 nan 8.370 nan 0.000 0.471 98 D N -0.741 119.504 120.400 -0.258 0.000 2.453 98 D HA 0.561 5.201 4.640 0.000 0.000 0.282 98 D C 1.129 177.265 176.300 -0.274 0.000 1.222 98 D CA 1.015 54.883 54.000 -0.220 0.000 1.079 98 D CB 0.359 41.065 40.800 -0.156 0.000 1.128 98 D HN 0.760 nan 8.370 nan 0.000 0.568 99 A N -3.245 119.602 122.820 0.046 0.000 3.711 99 A HA 0.451 4.771 4.320 0.000 0.000 0.206 99 A C 2.089 179.771 177.584 0.163 0.000 1.003 99 A CA 1.316 53.422 52.037 0.114 0.000 1.885 99 A CB -1.783 17.292 19.000 0.125 0.000 0.743 99 A HN 2.766 nan 8.150 nan 0.000 0.709 100 G N -1.991 106.930 108.800 0.202 0.000 2.568 100 G HA2 0.156 4.116 3.960 0.000 0.000 0.222 100 G HA3 0.156 4.116 3.960 0.000 0.000 0.222 100 G C 0.386 175.460 174.900 0.290 0.000 1.321 100 G CA 0.681 45.849 45.100 0.113 0.000 0.893 100 G HN 1.908 nan 8.290 nan 0.000 0.569 101 Y N -1.239 119.165 120.300 0.173 0.000 4.490 101 Y HA -0.146 4.404 4.550 0.000 0.000 0.233 101 Y C 0.870 176.727 175.900 -0.072 0.000 1.101 101 Y CA 0.969 59.046 58.100 -0.039 0.000 2.010 101 Y CB -1.705 36.867 38.460 0.186 0.000 1.622 101 Y HN 0.669 nan 8.280 nan 0.000 0.675 102 D N 1.745 122.050 120.400 -0.159 0.000 2.558 102 D HA 0.459 5.099 4.640 0.000 0.000 0.221 102 D C -0.025 175.966 176.300 -0.514 0.000 1.143 102 D CA 0.413 54.087 54.000 -0.544 0.000 1.010 102 D CB -0.335 40.331 40.800 -0.223 0.000 1.068 102 D HN 0.459 nan 8.370 nan 0.000 0.511 103 I N 0.448 120.710 120.570 -0.513 0.000 2.731 103 I HA 0.528 4.698 4.170 0.000 0.000 0.289 103 I C -2.055 173.985 176.117 -0.129 0.000 1.399 103 I CA -0.456 60.641 61.300 -0.338 0.000 1.048 103 I CB 1.500 39.228 38.000 -0.453 0.000 1.345 103 I HN 0.163 nan 8.210 nan 0.000 0.425 104 A N 7.572 130.382 122.820 -0.016 0.000 2.479 104 A HA 0.899 5.220 4.320 0.000 0.000 0.296 104 A C -1.902 175.802 177.584 0.201 0.000 1.121 104 A CA -0.666 51.451 52.037 0.134 0.000 0.743 104 A CB 2.061 21.072 19.000 0.018 0.000 1.323 104 A HN 0.637 nan 8.150 nan 0.000 0.415 105 L N 1.787 123.169 121.223 0.264 0.000 2.372 105 L HA 0.439 4.779 4.340 0.000 0.000 0.274 105 L C -1.196 175.860 176.870 0.309 0.000 0.988 105 L CA -0.270 54.747 54.840 0.295 0.000 0.833 105 L CB 1.292 43.490 42.059 0.232 0.000 1.236 105 L HN 0.590 nan 8.230 nan 0.000 0.410 106 L N 3.197 124.528 121.223 0.180 0.000 2.309 106 L HA 0.594 4.934 4.340 0.000 0.000 0.282 106 L C 0.008 176.747 176.870 -0.218 0.000 1.036 106 L CA -0.591 54.248 54.840 -0.003 0.000 0.806 106 L CB 1.767 43.818 42.059 -0.014 0.000 1.220 106 L HN 0.564 nan 8.230 nan 0.000 0.429 107 R N 2.690 122.886 120.500 -0.508 0.000 2.407 107 R HA 0.589 4.929 4.340 0.000 0.000 0.303 107 R C -1.013 174.996 176.300 -0.484 0.000 0.981 107 R CA -0.588 54.958 56.100 -0.923 0.000 0.905 107 R CB 1.021 30.573 30.300 -1.248 0.000 1.099 107 R HN 0.600 nan 8.270 nan 0.000 0.459 108 L N 4.473 125.446 121.223 -0.417 0.000 2.331 108 L HA 0.270 4.610 4.340 0.000 0.000 0.278 108 L C 1.443 178.188 176.870 -0.209 0.000 1.106 108 L CA -0.358 54.340 54.840 -0.238 0.000 0.824 108 L CB 1.504 43.464 42.059 -0.165 0.000 1.142 108 L HN 0.911 nan 8.230 nan 0.000 0.443 109 A N 2.907 125.638 122.820 -0.148 0.000 1.883 109 A HA -0.108 4.212 4.320 0.000 0.000 0.217 109 A C 1.179 178.709 177.584 -0.090 0.000 1.186 109 A CA 2.135 54.105 52.037 -0.111 0.000 0.624 109 A CB -0.527 18.427 19.000 -0.077 0.000 0.822 109 A HN 0.789 nan 8.150 nan 0.000 0.444 110 Q N -0.356 119.397 119.800 -0.078 0.000 2.333 110 Q HA 0.666 5.006 4.340 0.000 0.000 0.267 110 Q C 0.171 176.139 176.000 -0.054 0.000 1.012 110 Q CA -0.050 55.720 55.803 -0.054 0.000 0.824 110 Q CB 0.893 29.610 28.738 -0.036 0.000 1.290 110 Q HN 0.522 nan 8.270 nan 0.000 0.449 111 S N -0.503 115.173 115.700 -0.040 0.000 2.700 111 S HA 0.734 5.204 4.470 0.000 0.000 0.250 111 S C 0.754 175.343 174.600 -0.018 0.000 1.355 111 S CA 0.600 58.785 58.200 -0.026 0.000 0.970 111 S CB 0.239 63.434 63.200 -0.008 0.000 0.975 111 S HN 1.876 nan 8.310 nan 0.000 0.563 112 V N -0.790 119.120 119.914 -0.006 0.000 3.203 112 V HA 0.723 4.843 4.120 0.000 0.000 0.305 112 V C -0.290 175.805 176.094 0.002 0.000 1.361 112 V CA -0.778 61.520 62.300 -0.003 0.000 1.066 112 V CB 1.587 33.407 31.823 -0.005 0.000 1.085 112 V HN 0.652 nan 8.190 nan 0.000 0.456 113 T N 2.235 116.790 114.554 0.003 0.000 2.795 113 T HA 0.607 4.957 4.350 0.000 0.000 0.282 113 T C -0.547 174.153 174.700 0.001 0.000 0.980 113 T CA -0.367 61.733 62.100 0.001 0.000 1.012 113 T CB 0.335 69.204 68.868 0.001 0.000 0.936 113 T HN 0.660 nan 8.240 nan 0.000 0.457 114 L N 5.177 126.397 121.223 -0.004 0.000 2.399 114 L HA 0.280 4.620 4.340 0.000 0.000 0.257 114 L C 1.460 178.315 176.870 -0.025 0.000 1.236 114 L CA 0.017 54.854 54.840 -0.005 0.000 1.144 114 L CB -1.937 40.120 42.059 -0.004 0.000 1.379 114 L HN 0.958 nan 8.230 nan 0.000 0.414 115 N N 0.287 118.974 118.700 -0.023 0.000 2.297 115 N HA -0.031 4.709 4.740 0.000 0.000 0.232 115 N C 1.332 176.761 175.510 -0.134 0.000 1.311 115 N CA 0.680 53.693 53.050 -0.061 0.000 0.897 115 N CB 0.261 38.742 38.487 -0.010 0.000 1.137 115 N HN 0.486 nan 8.380 nan 0.000 0.449 116 S N -1.531 113.992 115.700 -0.295 0.000 2.537 116 S HA -0.073 4.397 4.470 0.000 0.000 0.240 116 S C 0.264 174.548 174.600 -0.528 0.000 0.981 116 S CA 1.386 59.308 58.200 -0.463 0.000 0.948 116 S CB -0.511 62.273 63.200 -0.693 0.000 0.759 116 S HN 0.656 nan 8.310 nan 0.000 0.531 117 Y N -0.553 119.730 120.300 -0.028 0.000 2.500 117 Y HA 0.519 5.069 4.550 0.000 0.000 0.246 117 Y C 0.556 176.448 175.900 -0.013 0.000 1.146 117 Y CA -0.348 57.735 58.100 -0.028 0.000 1.230 117 Y CB 0.633 39.079 38.460 -0.023 0.000 1.214 117 Y HN 0.178 nan 8.280 nan 0.000 0.526 118 V N 0.482 120.449 119.914 0.089 0.000 2.558 118 V HA 0.388 4.508 4.120 0.000 0.000 0.261 118 V C -0.203 175.912 176.094 0.035 0.000 0.958 118 V CA -0.813 61.528 62.300 0.068 0.000 0.852 118 V CB 0.349 32.208 31.823 0.059 0.000 1.067 118 V HN 0.032 nan 8.190 nan 0.000 0.468 119 Q N 2.315 122.134 119.800 0.033 0.000 2.214 119 Q HA 0.783 5.123 4.340 0.000 0.000 0.168 119 Q C -0.467 175.557 176.000 0.041 0.000 1.047 119 Q CA -0.613 55.203 55.803 0.020 0.000 1.102 119 Q CB 1.485 30.228 28.738 0.008 0.000 1.458 119 Q HN 0.677 nan 8.270 nan 0.000 0.561 120 L N -0.643 120.604 121.223 0.040 0.000 2.376 120 L HA 0.566 4.906 4.340 0.000 0.000 0.267 120 L C 0.410 177.320 176.870 0.066 0.000 1.035 120 L CA -0.753 54.118 54.840 0.052 0.000 0.800 120 L CB 1.186 43.270 42.059 0.041 0.000 1.290 120 L HN 0.697 nan 8.230 nan 0.000 0.462 121 G N -0.443 108.400 108.800 0.071 0.000 2.511 121 G HA2 0.486 4.446 3.960 0.000 0.000 0.316 121 G HA3 0.486 4.446 3.960 0.000 0.000 0.316 121 G C -1.454 173.479 174.900 0.056 0.000 1.210 121 G CA -0.315 44.834 45.100 0.082 0.000 0.969 121 G HN 0.326 nan 8.290 nan 0.000 0.492 122 V N 0.736 120.684 119.914 0.057 0.000 2.525 122 V HA 0.624 4.744 4.120 0.000 0.000 0.299 122 V C -1.005 175.083 176.094 -0.011 0.000 1.034 122 V CA -0.752 61.565 62.300 0.029 0.000 0.863 122 V CB 1.181 33.031 31.823 0.045 0.000 0.999 122 V HN 0.526 nan 8.190 nan 0.000 0.423 123 L N 8.649 129.857 121.223 -0.025 0.000 2.387 123 L HA 0.735 5.075 4.340 0.000 0.000 0.266 123 L C -1.934 174.895 176.870 -0.069 0.000 1.059 123 L CA -1.648 53.156 54.840 -0.061 0.000 0.801 123 L CB 0.893 42.940 42.059 -0.021 0.000 1.223 123 L HN 0.515 nan 8.230 nan 0.000 0.456 124 P HA 0.314 nan 4.420 nan 0.000 0.277 124 P C -0.862 176.456 177.300 0.030 0.000 1.271 124 P CA -0.750 62.337 63.100 -0.022 0.000 0.795 124 P CB 0.528 32.279 31.700 0.084 0.000 1.101 125 R N -0.313 120.216 120.500 0.049 0.000 2.641 125 R HA 0.487 4.827 4.340 0.000 0.000 0.269 125 R C 0.256 176.577 176.300 0.035 0.000 1.074 125 R CA -0.502 55.618 56.100 0.035 0.000 1.133 125 R CB 0.124 30.442 30.300 0.030 0.000 1.029 125 R HN 0.522 nan 8.270 nan 0.000 0.488 126 A N 1.080 123.915 122.820 0.024 0.000 2.454 126 A HA 0.418 4.738 4.320 0.000 0.000 0.260 126 A C 1.210 178.794 177.584 0.001 0.000 1.106 126 A CA 0.607 52.654 52.037 0.017 0.000 0.780 126 A CB -0.193 18.820 19.000 0.020 0.000 1.044 126 A HN 0.907 nan 8.150 nan 0.000 0.498 127 G N 1.643 110.433 108.800 -0.016 0.000 2.195 127 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 127 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 127 G C 0.655 175.535 174.900 -0.033 0.000 0.984 127 G CA 0.527 45.606 45.100 -0.035 0.000 0.633 127 G HN 1.415 nan 8.290 nan 0.000 0.525 128 T N 0.718 115.266 114.554 -0.010 0.000 2.853 128 T HA 0.564 4.914 4.350 0.000 0.000 0.298 128 T C 0.718 175.393 174.700 -0.043 0.000 0.978 128 T CA 0.803 62.897 62.100 -0.009 0.000 1.152 128 T CB -0.006 68.884 68.868 0.037 0.000 0.914 128 T HN 1.537 nan 8.240 nan 0.000 0.539 129 I N 6.036 126.566 120.570 -0.067 0.000 2.412 129 I HA 0.667 4.837 4.170 0.000 0.000 0.296 129 I C 0.064 176.104 176.117 -0.129 0.000 0.987 129 I CA -1.100 60.141 61.300 -0.098 0.000 1.180 129 I CB 0.938 38.887 38.000 -0.084 0.000 1.340 129 I HN 0.871 nan 8.210 nan 0.000 0.455 130 L N 4.804 125.919 121.223 -0.181 0.000 2.371 130 L HA 0.710 5.050 4.340 0.000 0.000 0.272 130 L C 1.033 177.824 176.870 -0.132 0.000 1.124 130 L CA -0.265 54.440 54.840 -0.224 0.000 0.816 130 L CB 1.547 43.412 42.059 -0.323 0.000 1.129 130 L HN 0.990 nan 8.230 nan 0.000 0.448 131 A N 2.928 125.679 122.820 -0.116 0.000 2.249 131 A HA 0.522 4.842 4.320 0.000 0.000 0.281 131 A C 0.170 177.713 177.584 -0.069 0.000 1.127 131 A CA 0.271 52.265 52.037 -0.073 0.000 0.833 131 A CB 0.056 19.021 19.000 -0.059 0.000 1.140 131 A HN 0.856 nan 8.150 nan 0.000 0.502 132 N N -1.782 116.889 118.700 -0.047 0.000 2.434 132 N HA 0.490 5.230 4.740 0.000 0.000 0.266 132 N C 0.873 176.360 175.510 -0.038 0.000 1.223 132 N CA 0.923 53.947 53.050 -0.043 0.000 0.972 132 N CB -0.307 38.160 38.487 -0.034 0.000 1.207 132 N HN 2.252 nan 8.380 nan 0.000 0.525 133 N N -1.230 117.450 118.700 -0.032 0.000 2.678 133 N HA -0.181 4.559 4.740 0.000 0.000 0.250 133 N C 0.392 175.885 175.510 -0.029 0.000 1.136 133 N CA 1.400 54.441 53.050 -0.016 0.000 0.757 133 N CB -2.253 36.238 38.487 0.006 0.000 1.135 133 N HN 1.024 nan 8.380 nan 0.000 0.565 134 S N 2.155 117.815 115.700 -0.067 0.000 2.416 134 S HA 0.427 4.897 4.470 0.000 0.000 0.302 134 S C -1.808 172.714 174.600 -0.131 0.000 1.120 134 S CA -0.436 57.713 58.200 -0.085 0.000 1.067 134 S CB 1.025 64.156 63.200 -0.115 0.000 1.057 134 S HN 0.702 nan 8.310 nan 0.000 0.518 135 P HA 0.035 nan 4.420 nan 0.000 0.266 135 P C -0.569 176.578 177.300 -0.255 0.000 1.180 135 P CA 0.055 63.038 63.100 -0.195 0.000 0.765 135 P CB 0.261 32.011 31.700 0.082 0.000 0.806 136 c N 1.962 120.264 118.600 -0.495 0.000 3.307 136 c HA 0.490 5.060 4.570 0.000 0.000 0.333 136 c C -1.122 172.693 174.090 -0.459 0.000 1.291 136 c CA -0.472 55.693 56.329 -0.273 0.000 1.273 136 c CB 1.307 43.653 42.510 -0.272 0.000 1.580 136 c HN 0.561 nan 8.230 nan 0.000 0.481 137 Y N 1.060 121.337 120.300 -0.039 0.000 2.425 137 Y HA 0.663 5.213 4.550 0.000 0.000 0.344 137 Y C -0.173 175.671 175.900 -0.093 0.000 0.969 137 Y CA -0.756 57.331 58.100 -0.021 0.000 1.052 137 Y CB 1.453 39.982 38.460 0.114 0.000 1.215 137 Y HN 0.509 nan 8.280 nan 0.000 0.451 138 I N 4.232 124.819 120.570 0.028 0.000 2.307 138 I HA 0.323 4.493 4.170 0.000 0.000 0.287 138 I C 0.088 176.174 176.117 -0.051 0.000 1.054 138 I CA -0.300 60.983 61.300 -0.028 0.000 1.218 138 I CB -0.068 37.955 38.000 0.039 0.000 1.398 138 I HN 0.673 nan 8.210 nan 0.000 0.475 139 T N 3.189 117.629 114.554 -0.189 0.000 2.862 139 T HA 0.985 5.335 4.350 0.000 0.000 0.276 139 T C 0.361 174.892 174.700 -0.281 0.000 0.974 139 T CA -0.091 61.805 62.100 -0.340 0.000 0.966 139 T CB 1.687 70.068 68.868 -0.811 0.000 1.072 139 T HN 0.922 nan 8.240 nan 0.000 0.538 140 G N -0.914 107.621 108.800 -0.442 0.000 2.491 140 G HA2 0.349 4.309 3.960 0.000 0.000 0.183 140 G HA3 0.349 4.309 3.960 0.000 0.000 0.183 140 G C -2.048 172.460 174.900 -0.653 0.000 1.221 140 G CA -0.762 44.075 45.100 -0.438 0.000 0.996 140 G HN 0.715 nan 8.290 nan 0.000 0.474 151 L N -1.271 119.976 121.223 0.039 0.000 2.630 151 L HA 1.124 5.464 4.340 0.000 0.000 0.258 151 L C 0.517 177.414 176.870 0.045 0.000 1.072 151 L CA 0.019 54.886 54.840 0.045 0.000 0.885 151 L CB 0.828 42.917 42.059 0.049 0.000 1.502 151 L HN 2.058 nan 8.230 nan 0.000 0.406 152 A N -0.597 122.252 122.820 0.049 0.000 1.681 152 A HA 0.699 5.019 4.320 0.000 0.000 0.160 152 A C 0.114 177.730 177.584 0.054 0.000 1.621 152 A CA 0.845 52.910 52.037 0.047 0.000 1.937 152 A CB 0.378 19.402 19.000 0.041 0.000 1.902 152 A HN 1.473 nan 8.150 nan 0.000 1.132 153 Q N -0.499 119.330 119.800 0.049 0.000 2.275 153 Q HA 0.576 4.916 4.340 0.000 0.000 0.258 153 Q C -1.098 174.929 176.000 0.045 0.000 0.960 153 Q CA 0.651 56.486 55.803 0.052 0.000 0.801 153 Q CB 1.930 30.680 28.738 0.020 0.000 1.302 153 Q HN 1.231 nan 8.270 nan 0.000 0.433 154 T N 1.220 115.832 114.554 0.095 0.000 3.033 154 T HA 0.278 4.628 4.350 0.000 0.000 0.362 154 T C -1.388 173.272 174.700 -0.066 0.000 1.723 154 T CA -0.779 61.297 62.100 -0.040 0.000 1.110 154 T CB 0.425 69.180 68.868 -0.187 0.000 1.515 154 T HN 0.506 nan 8.240 nan 0.000 0.484 155 L N 2.362 123.370 121.223 -0.359 0.000 2.780 155 L HA 0.488 4.828 4.340 0.000 0.000 0.275 155 L C 0.746 177.449 176.870 -0.279 0.000 1.153 155 L CA 1.475 55.890 54.840 -0.709 0.000 0.993 155 L CB -0.874 40.919 42.059 -0.443 0.000 1.319 155 L HN 1.119 nan 8.230 nan 0.000 0.479 156 Q N 4.955 124.595 119.800 -0.267 0.000 2.364 156 Q HA 0.816 5.156 4.340 0.000 0.000 0.204 156 Q C -0.549 175.406 176.000 -0.074 0.000 1.002 156 Q CA 0.187 55.945 55.803 -0.074 0.000 1.012 156 Q CB 0.872 29.597 28.738 -0.022 0.000 1.188 156 Q HN 0.814 nan 8.270 nan 0.000 0.522 157 Q N -2.716 117.097 119.800 0.021 0.000 2.633 157 Q HA 0.800 5.140 4.340 0.000 0.000 0.289 157 Q C -1.504 174.578 176.000 0.136 0.000 0.940 157 Q CA -0.566 55.270 55.803 0.054 0.000 0.785 157 Q CB 1.456 30.274 28.738 0.134 0.000 1.467 157 Q HN 1.586 nan 8.270 nan 0.000 0.401 158 A N 0.562 123.494 122.820 0.187 0.000 2.599 158 A HA 0.629 4.949 4.320 0.000 0.000 0.290 158 A C -2.387 175.340 177.584 0.238 0.000 1.101 158 A CA -0.658 51.506 52.037 0.212 0.000 0.674 158 A CB 1.318 20.396 19.000 0.131 0.000 1.277 158 A HN 0.662 nan 8.150 nan 0.000 0.419 159 Y N 0.163 120.472 120.300 0.015 0.000 2.313 159 Y HA 0.540 5.090 4.550 0.000 0.000 0.332 159 Y C 0.043 175.853 175.900 -0.151 0.000 1.071 159 Y CA 0.427 58.382 58.100 -0.243 0.000 1.169 159 Y CB 1.375 39.716 38.460 -0.200 0.000 1.192 159 Y HN 1.308 nan 8.280 nan 0.000 0.487 160 L N 7.715 128.592 121.223 -0.577 0.000 2.492 160 L HA 0.521 4.861 4.340 0.000 0.000 0.259 160 L C -2.860 173.740 176.870 -0.451 0.000 1.229 160 L CA -1.876 52.766 54.840 -0.330 0.000 0.903 160 L CB 0.443 42.426 42.059 -0.127 0.000 1.114 160 L HN 0.520 nan 8.230 nan 0.000 0.494 161 P HA 0.215 nan 4.420 nan 0.000 0.268 161 P C 0.436 177.632 177.300 -0.174 0.000 1.208 161 P CA 0.767 63.654 63.100 -0.354 0.000 0.777 161 P CB 0.818 32.412 31.700 -0.176 0.000 0.875 162 T N -1.048 113.416 114.554 -0.149 0.000 2.816 162 T HA 0.383 4.733 4.350 0.000 0.000 0.282 162 T C 0.082 174.757 174.700 -0.042 0.000 0.993 162 T CA -0.637 61.412 62.100 -0.086 0.000 0.994 162 T CB 0.528 69.332 68.868 -0.106 0.000 1.025 162 T HN 0.189 nan 8.240 nan 0.000 0.529 163 V N 1.017 120.922 119.914 -0.016 0.000 2.483 163 V HA 0.527 4.647 4.120 0.000 0.000 0.297 163 V C 0.597 176.669 176.094 -0.038 0.000 1.027 163 V CA -0.630 61.657 62.300 -0.022 0.000 0.855 163 V CB 0.974 32.799 31.823 0.003 0.000 0.995 163 V HN 1.261 nan 8.190 nan 0.000 0.424 164 D N 2.660 123.024 120.400 -0.059 0.000 2.586 164 D HA -0.036 4.604 4.640 0.000 0.000 0.234 164 D C 0.830 177.103 176.300 -0.045 0.000 1.132 164 D CA 0.546 54.519 54.000 -0.044 0.000 0.860 164 D CB 0.112 40.876 40.800 -0.061 0.000 1.159 164 D HN 0.772 nan 8.370 nan 0.000 0.490 165 Y N 2.341 122.587 120.300 -0.090 0.000 2.062 165 Y HA -0.231 4.319 4.550 0.000 0.000 0.276 165 Y C 2.791 178.636 175.900 -0.092 0.000 1.189 165 Y CA 3.042 61.094 58.100 -0.080 0.000 1.130 165 Y CB -0.815 37.606 38.460 -0.065 0.000 0.959 165 Y HN 0.580 nan 8.280 nan 0.000 0.499 166 A N 0.580 123.187 122.820 -0.354 0.000 1.940 166 A HA -0.270 4.050 4.320 0.000 0.000 0.221 166 A C 2.464 179.803 177.584 -0.408 0.000 1.190 166 A CA 2.373 54.160 52.037 -0.415 0.000 0.647 166 A CB -1.296 17.599 19.000 -0.176 0.000 0.821 166 A HN 0.652 nan 8.150 nan 0.000 0.457 167 I N -1.492 118.844 120.570 -0.391 0.000 2.094 167 I HA -0.298 3.872 4.170 0.000 0.000 0.234 167 I C 2.629 178.273 176.117 -0.789 0.000 1.063 167 I CA 1.426 62.343 61.300 -0.638 0.000 1.328 167 I CB -0.625 36.988 38.000 -0.646 0.000 1.058 167 I HN 0.500 nan 8.210 nan 0.000 0.400 168 c N 1.200 119.488 118.600 -0.520 0.000 2.392 168 c HA -0.206 4.364 4.570 0.000 0.000 0.276 168 c C 2.833 176.912 174.090 -0.019 0.000 1.212 168 c CA 1.746 57.978 56.329 -0.162 0.000 1.791 168 c CB -1.259 41.266 42.510 0.025 0.000 2.063 168 c HN 0.677 nan 8.230 nan 0.000 0.481 169 S N -0.086 115.482 115.700 -0.220 0.000 3.048 169 S HA 0.034 4.504 4.470 0.000 0.000 0.254 169 S C 1.019 175.597 174.600 -0.036 0.000 1.084 169 S CA 1.038 59.144 58.200 -0.157 0.000 1.195 169 S CB -0.584 62.321 63.200 -0.492 0.000 0.870 169 S HN 0.765 nan 8.310 nan 0.000 0.483 170 S N -0.691 115.082 115.700 0.121 0.000 2.783 170 S HA -0.286 4.184 4.470 0.000 0.000 0.329 170 S C 0.365 174.745 174.600 -0.367 0.000 1.297 170 S CA 2.180 60.320 58.200 -0.099 0.000 1.075 170 S CB -0.875 62.250 63.200 -0.125 0.000 1.170 170 S HN 0.890 nan 8.310 nan 0.000 0.743 171 Y N -2.737 117.533 120.300 -0.049 0.000 3.057 171 Y HA 0.404 4.954 4.550 0.000 0.000 0.148 171 Y C 1.721 177.532 175.900 -0.149 0.000 0.877 171 Y CA 0.152 58.200 58.100 -0.088 0.000 1.833 171 Y CB -0.697 37.768 38.460 0.008 0.000 1.278 171 Y HN 0.209 nan 8.280 nan 0.000 0.357 172 W N 0.095 121.532 121.300 0.228 0.000 2.735 172 W HA 0.417 5.077 4.660 0.000 0.000 0.264 172 W C 1.094 177.680 176.519 0.111 0.000 1.233 172 W CA 1.239 58.673 57.345 0.148 0.000 1.408 172 W CB 0.591 30.141 29.460 0.150 0.000 1.038 172 W HN 0.545 nan 8.180 nan 0.000 0.603 173 G N 0.577 109.584 108.800 0.344 0.000 2.481 173 G HA2 -0.386 3.574 3.960 0.000 0.000 0.230 173 G HA3 -0.386 3.574 3.960 0.000 0.000 0.230 173 G C 0.964 175.972 174.900 0.181 0.000 1.210 173 G CA 0.533 45.760 45.100 0.211 0.000 0.936 173 G HN 0.351 nan 8.290 nan 0.000 0.583 174 S N -0.718 115.067 115.700 0.142 0.000 2.356 174 S HA -0.131 4.339 4.470 0.000 0.000 0.223 174 S C 2.329 177.008 174.600 0.131 0.000 1.032 174 S CA 3.082 61.350 58.200 0.113 0.000 1.005 174 S CB -1.279 61.971 63.200 0.083 0.000 0.867 174 S HN 1.717 nan 8.310 nan 0.000 0.449 175 T N 2.605 117.249 114.554 0.150 0.000 2.522 175 T HA -0.178 4.172 4.350 0.000 0.000 0.253 175 T C 0.924 175.688 174.700 0.107 0.000 1.218 175 T CA 1.725 63.894 62.100 0.114 0.000 1.155 175 T CB -1.330 67.627 68.868 0.148 0.000 0.855 175 T HN 0.383 nan 8.240 nan 0.000 0.435 176 V N 3.855 123.840 119.914 0.117 0.000 2.506 176 V HA 0.028 4.148 4.120 0.000 0.000 0.296 176 V C 0.660 176.865 176.094 0.185 0.000 1.004 176 V CA 0.462 62.813 62.300 0.085 0.000 1.150 176 V CB 0.109 31.995 31.823 0.106 0.000 0.911 176 V HN 0.300 nan 8.190 nan 0.000 0.476 177 K N 3.818 124.299 120.400 0.136 0.000 2.502 177 K HA 0.452 4.772 4.320 0.000 0.000 0.256 177 K C 1.264 177.849 176.600 -0.026 0.000 1.053 177 K CA 0.070 56.423 56.287 0.110 0.000 1.002 177 K CB 0.162 32.659 32.500 -0.004 0.000 1.384 177 K HN 0.428 nan 8.250 nan 0.000 0.537 178 N N -0.211 118.311 118.700 -0.296 0.000 2.392 178 N HA -0.076 4.664 4.740 0.000 0.000 0.177 178 N C 0.914 176.219 175.510 -0.341 0.000 1.066 178 N CA 0.794 53.486 53.050 -0.597 0.000 0.895 178 N CB -0.007 38.109 38.487 -0.619 0.000 0.988 178 N HN 0.449 nan 8.380 nan 0.000 0.457 179 S N -0.556 114.993 115.700 -0.252 0.000 2.596 179 S HA 0.603 5.073 4.470 0.000 0.000 0.248 179 S C 0.061 174.599 174.600 -0.105 0.000 1.162 179 S CA -0.410 57.640 58.200 -0.250 0.000 1.185 179 S CB -0.812 62.160 63.200 -0.381 0.000 0.833 179 S HN 0.510 nan 8.310 nan 0.000 0.472 180 M N 0.009 119.557 119.600 -0.086 0.000 2.924 180 M HA 0.542 5.022 4.480 0.000 0.000 0.271 180 M C -1.777 174.516 176.300 -0.012 0.000 1.280 180 M CA -0.826 54.456 55.300 -0.030 0.000 0.813 180 M CB 2.452 35.021 32.600 -0.052 0.000 1.658 180 M HN -0.040 nan 8.290 nan 0.000 0.467 181 V N 0.587 120.515 119.914 0.023 0.000 2.655 181 V HA 0.352 4.472 4.120 0.000 0.000 0.301 181 V C -1.348 174.818 176.094 0.120 0.000 1.082 181 V CA -0.853 61.485 62.300 0.063 0.000 0.899 181 V CB 1.881 33.749 31.823 0.075 0.000 1.014 181 V HN 0.976 nan 8.190 nan 0.000 0.429 182 c N 4.616 123.270 118.600 0.090 0.000 2.273 182 c HA 0.892 5.462 4.570 0.000 0.000 0.328 182 c C 0.849 175.019 174.090 0.133 0.000 1.275 182 c CA -0.409 55.992 56.329 0.120 0.000 1.704 182 c CB 0.120 42.694 42.510 0.106 0.000 2.326 182 c HN 1.010 nan 8.230 nan 0.000 0.517 183 A N 3.047 125.998 122.820 0.219 0.000 2.346 183 A HA 0.939 5.259 4.320 0.000 0.000 0.313 183 A C 0.732 178.389 177.584 0.122 0.000 1.140 183 A CA 0.467 52.581 52.037 0.129 0.000 0.826 183 A CB 0.318 19.400 19.000 0.136 0.000 1.332 183 A HN 2.082 nan 8.150 nan 0.000 0.457 184 G N 0.013 108.841 108.800 0.047 0.000 2.629 184 G HA2 0.320 4.280 3.960 0.000 0.000 0.313 184 G HA3 0.320 4.280 3.960 0.000 0.000 0.313 184 G C 1.689 176.640 174.900 0.085 0.000 1.217 184 G CA 1.309 46.446 45.100 0.061 0.000 0.994 184 G HN 3.117 nan 8.290 nan 0.000 0.549 192 Q N 1.008 120.857 119.800 0.081 0.000 2.260 192 Q HA 0.519 4.859 4.340 0.000 0.000 0.238 192 Q C 0.648 176.717 176.000 0.114 0.000 0.948 192 Q CA 0.540 56.398 55.803 0.091 0.000 0.895 192 Q CB 1.021 29.806 28.738 0.079 0.000 1.218 192 Q HN 1.732 nan 8.270 nan 0.000 0.470 193 G N 0.415 109.296 108.800 0.135 0.000 3.178 193 G HA2 -0.311 3.649 3.960 0.000 0.000 0.200 193 G HA3 -0.311 3.649 3.960 0.000 0.000 0.200 193 G C 0.161 175.219 174.900 0.263 0.000 1.831 193 G CA 0.008 45.214 45.100 0.177 0.000 1.470 193 G HN 0.797 nan 8.290 nan 0.000 0.591 194 D N 1.741 122.308 120.400 0.278 0.000 3.072 194 D HA 0.638 5.278 4.640 0.000 0.000 0.250 194 D C 0.773 177.228 176.300 0.259 0.000 1.304 194 D CA 1.004 55.253 54.000 0.414 0.000 0.861 194 D CB -0.363 40.679 40.800 0.403 0.000 1.062 194 D HN 0.949 nan 8.370 nan 0.000 0.481 195 S N 0.043 115.849 115.700 0.177 0.000 3.116 195 S HA 0.301 4.771 4.470 0.000 0.000 0.373 195 S C 1.931 176.602 174.600 0.118 0.000 1.193 195 S CA 0.875 59.163 58.200 0.145 0.000 0.972 195 S CB 0.161 63.441 63.200 0.135 0.000 0.671 195 S HN 1.745 nan 8.310 nan 0.000 0.488 196 G N 2.391 111.259 108.800 0.114 0.000 2.160 196 G HA2 -0.151 3.809 3.960 0.000 0.000 0.251 196 G HA3 -0.151 3.809 3.960 0.000 0.000 0.251 196 G C 0.305 175.256 174.900 0.084 0.000 1.008 196 G CA -0.171 44.950 45.100 0.036 0.000 0.724 196 G HN 1.278 nan 8.290 nan 0.000 0.514 197 G N 1.032 109.914 108.800 0.137 0.000 2.334 197 G HA2 0.543 4.503 3.960 0.000 0.000 0.261 197 G HA3 0.543 4.503 3.960 0.000 0.000 0.261 197 G C -1.029 173.921 174.900 0.083 0.000 1.257 197 G CA -0.151 45.020 45.100 0.118 0.000 0.935 197 G HN 0.361 nan 8.290 nan 0.000 0.480 198 P HA 0.028 nan 4.420 nan 0.000 0.268 198 P C -0.612 176.463 177.300 -0.374 0.000 1.208 198 P CA -0.361 62.621 63.100 -0.197 0.000 0.777 198 P CB 1.360 32.896 31.700 -0.273 0.000 0.875 199 L N 3.536 124.437 121.223 -0.537 0.000 2.345 199 L HA 0.391 4.731 4.340 0.000 0.000 0.274 199 L C -0.612 175.934 176.870 -0.540 0.000 0.999 199 L CA -0.823 53.650 54.840 -0.611 0.000 0.849 199 L CB 0.119 41.578 42.059 -1.000 0.000 1.220 199 L HN 0.317 nan 8.230 nan 0.000 0.422 200 H N 3.270 122.250 119.070 -0.150 0.000 2.505 200 H HA 0.712 5.268 4.556 0.000 0.000 0.351 200 H C -0.392 175.022 175.328 0.144 0.000 1.151 200 H CA -0.254 55.836 56.048 0.071 0.000 1.339 200 H CB 1.141 31.001 29.762 0.163 0.000 1.483 200 H HN 0.678 nan 8.280 nan 0.000 0.558 201 c N 1.991 120.731 118.600 0.233 0.000 3.086 201 c HA 0.314 4.884 4.570 0.000 0.000 0.311 201 c C -0.696 173.121 174.090 -0.455 0.000 1.260 201 c CA -0.967 55.358 56.329 -0.006 0.000 1.426 201 c CB 1.331 43.960 42.510 0.198 0.000 1.826 201 c HN 0.791 nan 8.230 nan 0.000 0.474 202 L N 2.643 123.535 121.223 -0.550 0.000 2.321 202 L HA 0.690 5.030 4.340 0.000 0.000 0.272 202 L C 0.000 176.756 176.870 -0.190 0.000 1.050 202 L CA 0.168 54.653 54.840 -0.592 0.000 0.893 202 L CB 0.319 42.070 42.059 -0.515 0.000 1.272 202 L HN 0.742 nan 8.230 nan 0.000 0.435 203 V N 3.500 123.365 119.914 -0.081 0.000 2.096 203 V HA 0.400 4.520 4.120 0.000 0.000 0.259 203 V C 0.993 177.083 176.094 -0.006 0.000 1.420 203 V CA 0.253 62.543 62.300 -0.017 0.000 1.336 203 V CB -1.077 30.785 31.823 0.065 0.000 1.394 203 V HN 1.111 nan 8.190 nan 0.000 0.494 204 N N 2.222 120.914 118.700 -0.014 0.000 2.608 204 N HA 0.300 5.040 4.740 0.000 0.000 0.273 204 N C 2.108 177.632 175.510 0.022 0.000 1.133 204 N CA 1.608 54.662 53.050 0.007 0.000 0.726 204 N CB -1.254 37.236 38.487 0.006 0.000 0.890 204 N HN 2.738 nan 8.380 nan 0.000 0.548 205 G N -2.394 106.426 108.800 0.034 0.000 4.391 205 G HA2 0.305 4.265 3.960 0.000 0.000 0.210 205 G HA3 0.305 4.265 3.960 0.000 0.000 0.210 205 G C 0.935 175.887 174.900 0.087 0.000 1.547 205 G CA 1.648 46.784 45.100 0.059 0.000 1.103 205 G HN 2.479 nan 8.290 nan 0.000 0.637 206 Q N -0.698 119.144 119.800 0.070 0.000 2.539 206 Q HA 0.501 4.841 4.340 0.000 0.000 0.268 206 Q C 0.254 176.332 176.000 0.130 0.000 1.109 206 Q CA 1.213 57.074 55.803 0.098 0.000 0.968 206 Q CB 0.114 28.895 28.738 0.071 0.000 1.309 206 Q HN 1.685 nan 8.270 nan 0.000 0.497 207 Y N -0.904 119.439 120.300 0.072 0.000 2.919 207 Y HA 0.525 5.075 4.550 0.000 0.000 0.245 207 Y C 0.422 176.376 175.900 0.090 0.000 0.959 207 Y CA -0.225 57.940 58.100 0.108 0.000 1.118 207 Y CB 0.074 38.607 38.460 0.122 0.000 1.224 207 Y HN 1.031 nan 8.280 nan 0.000 0.658 208 A N -0.046 122.855 122.820 0.135 0.000 2.267 208 A HA 0.602 4.922 4.320 0.000 0.000 0.271 208 A C -0.452 177.073 177.584 -0.097 0.000 1.131 208 A CA -0.355 51.692 52.037 0.016 0.000 0.818 208 A CB 0.245 19.178 19.000 -0.112 0.000 1.118 208 A HN 0.089 nan 8.150 nan 0.000 0.501 209 V N 1.594 121.420 119.914 -0.147 0.000 2.389 209 V HA 0.143 4.263 4.120 0.000 0.000 0.264 209 V C 0.812 176.727 176.094 -0.297 0.000 1.049 209 V CA -0.099 62.060 62.300 -0.235 0.000 0.932 209 V CB 0.190 31.891 31.823 -0.204 0.000 1.011 209 V HN 0.920 nan 8.190 nan 0.000 0.475 210 H N 3.416 122.419 119.070 -0.112 0.000 2.544 210 H HA 0.312 4.868 4.556 0.000 0.000 0.269 210 H C 0.958 176.230 175.328 -0.094 0.000 0.970 210 H CA 0.959 56.953 56.048 -0.091 0.000 1.219 210 H CB 1.191 30.891 29.762 -0.103 0.000 1.421 210 H HN 0.729 nan 8.280 nan 0.000 0.555 211 G N -0.092 108.666 108.800 -0.070 0.000 2.576 211 G HA2 0.421 4.381 3.960 0.000 0.000 0.290 211 G HA3 0.421 4.381 3.960 0.000 0.000 0.290 211 G C -1.449 173.425 174.900 -0.044 0.000 1.442 211 G CA -0.221 44.862 45.100 -0.028 0.000 0.792 211 G HN 0.144 nan 8.290 nan 0.000 0.491 212 V N -2.293 117.689 119.914 0.114 0.000 2.577 212 V HA 0.901 5.021 4.120 0.000 0.000 0.303 212 V C 0.570 176.826 176.094 0.270 0.000 1.042 212 V CA 0.088 62.473 62.300 0.143 0.000 0.872 212 V CB 0.827 32.652 31.823 0.004 0.000 0.998 212 V HN 2.023 nan 8.190 nan 0.000 0.423 213 T N 2.042 116.817 114.554 0.368 0.000 2.781 213 T HA 0.220 4.570 4.350 0.000 0.000 0.270 213 T C 1.002 175.652 174.700 -0.084 0.000 1.022 213 T CA 1.383 63.417 62.100 -0.109 0.000 1.144 213 T CB 0.244 69.074 68.868 -0.063 0.000 1.039 213 T HN 1.390 nan 8.240 nan 0.000 0.494 214 S N 2.011 117.580 115.700 -0.218 0.000 2.694 214 S HA 0.637 5.107 4.470 0.000 0.000 0.225 214 S C 0.084 174.777 174.600 0.156 0.000 1.012 214 S CA 0.891 59.093 58.200 0.003 0.000 0.896 214 S CB 0.087 63.226 63.200 -0.101 0.000 0.838 214 S HN 1.174 nan 8.310 nan 0.000 0.604 215 F N -0.034 119.819 119.950 -0.162 0.000 2.741 215 F HA 0.684 5.211 4.527 0.000 0.000 0.311 215 F C -0.271 175.448 175.800 -0.135 0.000 1.149 215 F CA -0.828 57.081 58.000 -0.150 0.000 0.930 215 F CB 0.959 39.874 39.000 -0.143 0.000 1.312 215 F HN 0.069 nan 8.300 nan 0.000 0.450 216 V N 0.143 120.171 119.914 0.189 0.000 7.024 216 V HA 0.656 4.776 4.120 0.000 0.000 0.231 216 V C 0.535 176.928 176.094 0.498 0.000 1.639 216 V CA -0.389 62.042 62.300 0.218 0.000 0.732 216 V CB 0.456 32.349 31.823 0.115 0.000 1.808 216 V HN 0.783 nan 8.190 nan 0.000 0.333 217 R N 0.233 120.815 120.500 0.137 0.000 2.509 217 R HA 0.530 4.870 4.340 0.000 0.000 0.300 217 R C 0.713 177.044 176.300 0.052 0.000 0.985 217 R CA 0.104 56.263 56.100 0.097 0.000 1.092 217 R CB 0.262 30.609 30.300 0.078 0.000 1.237 217 R HN 0.482 nan 8.270 nan 0.000 0.546 218 L N -1.808 119.439 121.223 0.040 0.000 2.858 218 L HA 0.475 4.815 4.340 0.000 0.000 0.251 218 L C 1.077 177.967 176.870 0.033 0.000 1.149 218 L CA 0.791 55.644 54.840 0.022 0.000 0.955 218 L CB -0.331 41.725 42.059 -0.004 0.000 1.289 218 L HN 0.369 nan 8.230 nan 0.000 0.542 219 G N 0.048 108.881 108.800 0.055 0.000 2.936 219 G HA2 -0.236 3.724 3.960 0.000 0.000 0.237 219 G HA3 -0.236 3.724 3.960 0.000 0.000 0.237 219 G C -0.280 174.656 174.900 0.060 0.000 1.403 219 G CA -0.141 44.995 45.100 0.059 0.000 1.011 219 G HN 0.128 nan 8.290 nan 0.000 0.568 220 c N 1.090 119.719 118.600 0.048 0.000 3.287 220 c HA 0.850 5.420 4.570 0.000 0.000 0.260 220 c C 0.819 174.930 174.090 0.036 0.000 1.133 220 c CA 0.338 56.696 56.329 0.048 0.000 1.402 220 c CB -0.267 42.278 42.510 0.059 0.000 1.832 220 c HN 2.502 nan 8.230 nan 0.000 0.509 221 V N 1.584 121.487 119.914 -0.018 0.000 3.708 221 V HA 0.143 4.264 4.120 0.000 0.000 0.505 221 V C 0.434 176.490 176.094 -0.064 0.000 0.682 221 V CA 1.984 64.252 62.300 -0.054 0.000 2.034 221 V CB -1.521 30.255 31.823 -0.078 0.000 2.447 221 V HN 1.178 nan 8.190 nan 0.000 0.509 222 T N 3.425 117.935 114.554 -0.072 0.000 2.788 222 T HA 1.067 5.417 4.350 0.000 0.000 0.280 222 T C 1.684 176.301 174.700 -0.138 0.000 0.984 222 T CA 2.181 64.238 62.100 -0.072 0.000 0.972 222 T CB 0.478 69.310 68.868 -0.060 0.000 1.039 222 T HN 2.849 nan 8.240 nan 0.000 0.530 223 R N -2.058 118.353 120.500 -0.148 0.000 4.000 223 R HA 0.088 4.428 4.340 0.000 0.000 0.348 223 R C 0.498 176.634 176.300 -0.273 0.000 1.204 223 R CA 3.101 59.014 56.100 -0.312 0.000 0.987 223 R CB -2.875 27.181 30.300 -0.408 0.000 1.446 223 R HN 2.328 nan 8.270 nan 0.000 0.555 224 K N 0.113 120.399 120.400 -0.190 0.000 2.731 224 K HA 0.669 4.989 4.320 0.000 0.000 0.257 224 K C -3.143 173.420 176.600 -0.063 0.000 1.032 224 K CA -0.796 55.279 56.287 -0.353 0.000 0.983 224 K CB 1.947 34.095 32.500 -0.587 0.000 1.248 224 K HN 0.419 nan 8.250 nan 0.000 0.484 225 P HA 0.485 nan 4.420 nan 0.000 0.285 225 P C -0.225 177.295 177.300 0.368 0.000 1.280 225 P CA -0.157 63.091 63.100 0.247 0.000 0.862 225 P CB 1.373 33.210 31.700 0.229 0.000 1.153 226 T N 0.174 114.824 114.554 0.159 0.000 2.903 226 T HA 0.171 4.521 4.350 0.000 0.000 0.314 226 T C 0.129 174.700 174.700 -0.215 0.000 1.078 226 T CA 0.146 62.222 62.100 -0.040 0.000 1.114 226 T CB 0.279 69.048 68.868 -0.165 0.000 0.987 226 T HN 0.291 nan 8.240 nan 0.000 0.548 227 V N 3.132 122.681 119.914 -0.609 0.000 2.604 227 V HA 0.686 4.806 4.120 0.000 0.000 0.305 227 V C -1.391 174.218 176.094 -0.809 0.000 1.043 227 V CA -0.861 61.029 62.300 -0.684 0.000 0.888 227 V CB 0.979 32.176 31.823 -1.043 0.000 0.995 227 V HN 0.747 nan 8.190 nan 0.000 0.429 228 F N 2.510 122.313 119.950 -0.245 0.000 2.497 228 F HA 0.641 5.168 4.527 0.000 0.000 0.331 228 F C 0.867 176.588 175.800 -0.131 0.000 1.060 228 F CA -0.593 57.310 58.000 -0.161 0.000 0.989 228 F CB 1.984 40.920 39.000 -0.107 0.000 1.245 228 F HN 0.488 nan 8.300 nan 0.000 0.486 229 T N 0.208 114.821 114.554 0.098 0.000 2.856 229 T HA 0.246 4.596 4.350 0.000 0.000 0.292 229 T C 0.183 174.961 174.700 0.131 0.000 0.980 229 T CA -0.833 61.312 62.100 0.075 0.000 1.091 229 T CB 0.792 69.655 68.868 -0.009 0.000 0.936 229 T HN 0.483 nan 8.240 nan 0.000 0.503 230 R N 3.186 123.772 120.500 0.142 0.000 2.853 230 R HA 0.139 4.479 4.340 0.000 0.000 0.238 230 R C 1.726 178.149 176.300 0.205 0.000 1.538 230 R CA -0.288 55.874 56.100 0.104 0.000 1.166 230 R CB -0.462 29.831 30.300 -0.012 0.000 1.201 230 R HN 0.737 nan 8.270 nan 0.000 0.606 231 V N 0.915 120.946 119.914 0.195 0.000 2.278 231 V HA -0.316 3.804 4.120 0.000 0.000 0.251 231 V C 1.957 178.194 176.094 0.238 0.000 1.062 231 V CA 2.308 64.752 62.300 0.241 0.000 1.038 231 V CB -0.831 31.060 31.823 0.113 0.000 0.646 231 V HN 0.740 nan 8.190 nan 0.000 0.447 232 S N 1.704 117.486 115.700 0.136 0.000 2.462 232 S HA -0.012 4.458 4.470 0.000 0.000 0.243 232 S C 1.889 176.502 174.600 0.022 0.000 1.003 232 S CA 1.356 59.608 58.200 0.087 0.000 0.970 232 S CB -0.893 62.358 63.200 0.084 0.000 0.762 232 S HN 1.357 nan 8.310 nan 0.000 0.510 233 A N -0.264 122.524 122.820 -0.053 0.000 2.238 233 A HA 0.350 4.670 4.320 0.000 0.000 0.208 233 A C 0.511 177.780 177.584 -0.526 0.000 1.177 233 A CA 0.062 51.895 52.037 -0.339 0.000 0.804 233 A CB -0.418 18.251 19.000 -0.552 0.000 0.823 233 A HN 0.675 nan 8.150 nan 0.000 0.482 234 Y N -1.834 118.514 120.300 0.079 0.000 2.750 234 Y HA 0.378 4.928 4.550 0.000 0.000 0.247 234 Y C 1.060 177.135 175.900 0.293 0.000 1.098 234 Y CA -0.649 57.580 58.100 0.215 0.000 1.120 234 Y CB -0.090 38.504 38.460 0.223 0.000 1.210 234 Y HN 0.164 nan 8.280 nan 0.000 0.601 235 I N -0.083 120.645 120.570 0.263 0.000 2.260 235 I HA -0.163 4.007 4.170 0.000 0.000 0.237 235 I C 2.606 178.813 176.117 0.149 0.000 1.075 235 I CA 1.482 62.888 61.300 0.177 0.000 1.376 235 I CB -0.448 37.608 38.000 0.094 0.000 1.107 235 I HN 0.485 nan 8.210 nan 0.000 0.420 236 S N 0.333 116.113 115.700 0.133 0.000 2.413 236 S HA -0.317 4.153 4.470 0.000 0.000 0.237 236 S C 1.788 176.474 174.600 0.142 0.000 1.044 236 S CA 2.019 60.281 58.200 0.104 0.000 1.024 236 S CB -1.013 62.248 63.200 0.102 0.000 0.829 236 S HN 0.555 nan 8.310 nan 0.000 0.475 237 W N 1.560 122.909 121.300 0.082 0.000 2.352 237 W HA -0.076 4.584 4.660 0.000 0.000 0.322 237 W C 1.811 178.342 176.519 0.020 0.000 1.208 237 W CA 1.433 58.838 57.345 0.100 0.000 1.286 237 W CB -0.812 28.802 29.460 0.255 0.000 1.167 237 W HN 0.299 nan 8.180 nan 0.000 0.469 238 I N 1.363 121.826 120.570 -0.179 0.000 2.181 238 I HA -0.501 3.669 4.170 0.000 0.000 0.247 238 I C 1.921 177.755 176.117 -0.471 0.000 1.081 238 I CA 2.237 63.252 61.300 -0.475 0.000 1.340 238 I CB -0.822 37.078 38.000 -0.166 0.000 1.036 238 I HN 0.160 nan 8.210 nan 0.000 0.417 239 N N 0.920 119.461 118.700 -0.265 0.000 2.058 239 N HA -0.173 4.567 4.740 0.000 0.000 0.191 239 N C 1.497 176.842 175.510 -0.275 0.000 1.037 239 N CA 1.469 54.380 53.050 -0.233 0.000 0.848 239 N CB -0.530 37.886 38.487 -0.118 0.000 1.021 239 N HN 0.343 nan 8.380 nan 0.000 0.422 240 N N 0.453 119.010 118.700 -0.238 0.000 2.137 240 N HA -0.128 4.612 4.740 0.000 0.000 0.190 240 N C 1.628 176.948 175.510 -0.318 0.000 1.017 240 N CA 1.028 53.954 53.050 -0.207 0.000 0.859 240 N CB -0.367 38.051 38.487 -0.115 0.000 1.002 240 N HN 0.084 nan 8.380 nan 0.000 0.428 241 V N 3.198 122.781 119.914 -0.551 0.000 2.221 241 V HA -0.193 3.927 4.120 0.000 0.000 0.240 241 V C 2.467 178.184 176.094 -0.628 0.000 1.041 241 V CA 1.681 63.603 62.300 -0.631 0.000 0.991 241 V CB -0.807 30.413 31.823 -1.006 0.000 0.634 241 V HN 0.319 nan 8.190 nan 0.000 0.450 242 I N 0.063 120.082 120.570 -0.919 0.000 2.623 242 I HA -0.190 3.980 4.170 0.000 0.000 0.261 242 I C 2.168 178.018 176.117 -0.446 0.000 1.204 242 I CA 1.924 62.593 61.300 -1.050 0.000 1.444 242 I CB -0.653 36.647 38.000 -1.165 0.000 1.094 242 I HN 0.227 nan 8.210 nan 0.000 0.451 243 A N 0.509 123.134 122.820 -0.325 0.000 2.021 243 A HA 0.110 4.430 4.320 0.000 0.000 0.216 243 A C 1.881 179.400 177.584 -0.109 0.000 1.163 243 A CA 0.678 52.612 52.037 -0.173 0.000 0.676 243 A CB -0.364 18.546 19.000 -0.150 0.000 0.818 243 A HN 0.423 nan 8.150 nan 0.000 0.453 244 S N 1.844 117.468 115.700 -0.128 0.000 4.069 244 S HA 0.256 4.726 4.470 0.000 0.000 0.192 244 S C -0.299 174.304 174.600 0.004 0.000 1.441 244 S CA -0.384 57.780 58.200 -0.059 0.000 0.994 244 S CB -0.783 62.375 63.200 -0.069 0.000 1.456 244 S HN 0.573 nan 8.310 nan 0.000 0.458 245 N N 0.000 118.718 118.700 0.031 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.105 53.050 0.093 0.000 0.885 245 N CB 0.000 38.620 38.487 0.221 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667