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 1syn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.398 176.300 0.163 0.000 1.140 1 M CA 0.000 55.385 55.300 0.141 0.000 0.988 1 M CB 0.000 32.706 32.600 0.177 0.000 1.302 2 K N 1.233 121.704 120.400 0.118 0.000 2.059 2 K HA -0.214 4.107 4.320 0.001 0.000 0.212 2 K C 1.413 178.049 176.600 0.060 0.000 1.050 2 K CA 2.628 58.961 56.287 0.075 0.000 0.927 2 K CB 0.165 32.695 32.500 0.050 0.000 0.714 2 K HN 0.595 nan 8.250 nan 0.000 0.447 3 Q N -1.222 118.617 119.800 0.066 0.000 2.079 3 Q HA -0.132 4.209 4.340 0.001 0.000 0.200 3 Q C 1.915 177.944 176.000 0.049 0.000 0.974 3 Q CA 1.827 57.632 55.803 0.004 0.000 0.840 3 Q CB -0.448 28.181 28.738 -0.181 0.000 0.898 3 Q HN 0.471 nan 8.270 nan 0.000 0.430 4 Y N 0.686 120.998 120.300 0.020 0.000 2.133 4 Y HA -0.152 4.399 4.550 0.001 0.000 0.287 4 Y C 1.671 177.538 175.900 -0.053 0.000 1.134 4 Y CA 1.375 59.455 58.100 -0.034 0.000 1.133 4 Y CB -0.181 38.264 38.460 -0.026 0.000 0.987 4 Y HN 0.015 nan 8.280 nan 0.000 0.502 5 L N 0.008 121.221 121.223 -0.016 0.000 2.042 5 L HA -0.242 4.099 4.340 0.001 0.000 0.210 5 L C 2.297 179.097 176.870 -0.116 0.000 1.076 5 L CA 1.907 56.699 54.840 -0.081 0.000 0.749 5 L CB -0.653 41.424 42.059 0.030 0.000 0.893 5 L HN 0.322 nan 8.230 nan 0.000 0.432 6 E N 0.087 120.245 120.200 -0.071 0.000 2.106 6 E HA -0.219 4.132 4.350 0.001 0.000 0.192 6 E C 2.335 178.867 176.600 -0.113 0.000 0.984 6 E CA 0.787 57.151 56.400 -0.061 0.000 0.806 6 E CB -0.075 29.615 29.700 -0.016 0.000 0.750 6 E HN 0.432 nan 8.360 nan 0.000 0.458 7 L N 0.611 121.708 121.223 -0.210 0.000 2.046 7 L HA -0.207 4.134 4.340 0.001 0.000 0.208 7 L C 2.363 179.053 176.870 -0.299 0.000 1.077 7 L CA 1.092 55.722 54.840 -0.350 0.000 0.747 7 L CB -0.113 41.641 42.059 -0.509 0.000 0.896 7 L HN 0.288 nan 8.230 nan 0.000 0.432 8 M N -1.165 118.232 119.600 -0.338 0.000 2.086 8 M HA -0.271 4.210 4.480 0.001 0.000 0.261 8 M C 2.228 178.434 176.300 -0.158 0.000 1.067 8 M CA 1.705 56.846 55.300 -0.264 0.000 1.116 8 M CB -0.562 31.865 32.600 -0.288 0.000 1.348 8 M HN 0.245 nan 8.290 nan 0.000 0.407 9 Q N 1.035 120.762 119.800 -0.122 0.000 2.124 9 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 9 Q C 1.839 177.814 176.000 -0.041 0.000 0.977 9 Q CA 1.800 57.566 55.803 -0.062 0.000 0.850 9 Q CB -0.227 28.488 28.738 -0.038 0.000 0.901 9 Q HN 0.411 nan 8.270 nan 0.000 0.429 10 K N -0.896 119.474 120.400 -0.051 0.000 2.057 10 K HA -0.083 4.238 4.320 0.001 0.000 0.206 10 K C 1.922 178.510 176.600 -0.019 0.000 1.050 10 K CA 1.259 57.534 56.287 -0.019 0.000 0.935 10 K CB -0.287 32.214 32.500 0.002 0.000 0.715 10 K HN 0.210 nan 8.250 nan 0.000 0.439 11 V N 1.345 121.228 119.914 -0.051 0.000 2.515 11 V HA -0.171 3.950 4.120 0.001 0.000 0.250 11 V C 1.947 178.035 176.094 -0.009 0.000 1.058 11 V CA 1.387 63.673 62.300 -0.024 0.000 1.064 11 V CB -0.174 31.625 31.823 -0.041 0.000 0.675 11 V HN 0.333 nan 8.190 nan 0.000 0.461 12 L N -0.079 121.133 121.223 -0.019 0.000 2.056 12 L HA -0.097 4.244 4.340 0.001 0.000 0.207 12 L C 2.279 179.165 176.870 0.027 0.000 1.078 12 L CA 1.903 56.749 54.840 0.011 0.000 0.749 12 L CB -0.577 41.490 42.059 0.014 0.000 0.901 12 L HN 0.346 nan 8.230 nan 0.000 0.433 13 D N -0.648 119.764 120.400 0.019 0.000 2.289 13 D HA -0.083 4.558 4.640 0.001 0.000 0.207 13 D C 1.500 177.814 176.300 0.022 0.000 0.966 13 D CA 0.850 54.864 54.000 0.023 0.000 0.868 13 D CB 0.285 41.097 40.800 0.020 0.000 0.943 13 D HN 0.434 nan 8.370 nan 0.000 0.514 14 E N -0.058 120.156 120.200 0.023 0.000 2.572 14 E HA 0.191 4.542 4.350 0.001 0.000 0.220 14 E C 0.918 177.538 176.600 0.033 0.000 0.945 14 E CA -0.243 56.174 56.400 0.029 0.000 1.070 14 E CB 1.198 30.920 29.700 0.036 0.000 1.090 14 E HN -0.013 nan 8.360 nan 0.000 0.506 15 G N 1.341 110.158 108.800 0.029 0.000 2.365 15 G HA2 0.103 4.064 3.960 0.001 0.000 0.249 15 G HA3 0.103 4.064 3.960 0.001 0.000 0.249 15 G C -0.207 174.708 174.900 0.026 0.000 1.288 15 G CA 0.150 45.269 45.100 0.032 0.000 0.887 15 G HN -0.078 nan 8.290 nan 0.000 0.524 16 T N 1.566 116.135 114.554 0.025 0.000 2.907 16 T HA 0.305 4.656 4.350 0.001 0.000 0.284 16 T C 0.410 175.114 174.700 0.006 0.000 1.004 16 T CA -0.496 61.613 62.100 0.014 0.000 1.063 16 T CB 0.657 69.532 68.868 0.011 0.000 0.992 16 T HN 0.527 nan 8.240 nan 0.000 0.483 17 Q N 3.497 123.298 119.800 0.002 0.000 2.281 17 Q HA 0.237 4.578 4.340 0.001 0.000 0.267 17 Q C -0.195 175.797 176.000 -0.014 0.000 1.053 17 Q CA 0.361 56.161 55.803 -0.005 0.000 0.905 17 Q CB 0.684 29.422 28.738 0.000 0.000 1.195 17 Q HN 0.414 nan 8.270 nan 0.000 0.398 18 K N 2.035 122.418 120.400 -0.028 0.000 2.281 18 K HA 0.423 4.744 4.320 0.001 0.000 0.242 18 K C -0.515 176.062 176.600 -0.037 0.000 0.971 18 K CA -0.986 55.279 56.287 -0.038 0.000 0.834 18 K CB 1.327 33.793 32.500 -0.058 0.000 1.181 18 K HN 0.450 nan 8.250 nan 0.000 0.435 19 N N 1.924 120.608 118.700 -0.026 0.000 2.489 19 N HA 0.248 4.988 4.740 0.001 0.000 0.284 19 N C -1.148 174.354 175.510 -0.014 0.000 1.158 19 N CA -0.248 52.797 53.050 -0.009 0.000 0.965 19 N CB 1.152 39.641 38.487 0.003 0.000 1.195 19 N HN 0.632 nan 8.380 nan 0.000 0.506 20 D N -1.845 118.565 120.400 0.018 0.000 2.596 20 D HA 0.178 4.819 4.640 0.001 0.000 0.234 20 D C 0.578 176.924 176.300 0.077 0.000 1.181 20 D CA -0.570 53.449 54.000 0.032 0.000 0.856 20 D CB 1.681 42.496 40.800 0.025 0.000 1.498 20 D HN 0.502 nan 8.370 nan 0.000 0.446 21 R N -0.461 120.093 120.500 0.089 0.000 2.185 21 R HA -0.183 4.157 4.340 0.001 0.000 0.247 21 R C 1.536 177.908 176.300 0.121 0.000 1.159 21 R CA 2.181 58.343 56.100 0.104 0.000 0.988 21 R CB -1.318 29.055 30.300 0.121 0.000 0.871 21 R HN 0.535 nan 8.270 nan 0.000 0.458 22 T N -2.980 111.663 114.554 0.148 0.000 3.252 22 T HA 0.268 4.619 4.350 0.001 0.000 0.250 22 T C 1.470 176.222 174.700 0.087 0.000 1.123 22 T CA 0.298 62.475 62.100 0.128 0.000 1.006 22 T CB 0.231 69.178 68.868 0.131 0.000 0.992 22 T HN 0.566 nan 8.240 nan 0.000 0.547 23 G N 1.248 110.098 108.800 0.083 0.000 2.480 23 G HA2 -0.405 3.555 3.960 0.001 0.000 0.246 23 G HA3 -0.405 3.555 3.960 0.001 0.000 0.246 23 G C 1.263 176.204 174.900 0.067 0.000 1.073 23 G CA 0.943 46.080 45.100 0.061 0.000 0.643 23 G HN 0.609 nan 8.290 nan 0.000 0.525 24 T N 1.210 115.816 114.554 0.087 0.000 2.869 24 T HA 0.300 4.651 4.350 0.001 0.000 0.270 24 T C 1.883 176.661 174.700 0.130 0.000 1.082 24 T CA 1.871 64.030 62.100 0.099 0.000 1.123 24 T CB -0.621 68.295 68.868 0.080 0.000 0.856 24 T HN 2.380 nan 8.240 nan 0.000 0.499 25 G N 1.449 110.325 108.800 0.126 0.000 2.862 25 G HA2 0.082 4.043 3.960 0.001 0.000 0.686 25 G HA3 0.082 4.043 3.960 0.001 0.000 0.686 25 G C -0.195 174.733 174.900 0.046 0.000 1.134 25 G CA -0.476 44.664 45.100 0.067 0.000 0.791 25 G HN 0.931 nan 8.290 nan 0.000 0.592 26 T N -0.345 114.180 114.554 -0.049 0.000 2.896 26 T HA 0.749 5.100 4.350 0.001 0.000 0.297 26 T C -0.156 174.507 174.700 -0.062 0.000 1.108 26 T CA -1.061 60.962 62.100 -0.128 0.000 1.004 26 T CB 2.126 70.787 68.868 -0.344 0.000 1.159 26 T HN 1.035 nan 8.240 nan 0.000 0.499 27 L N 2.075 123.277 121.223 -0.035 0.000 2.289 27 L HA 0.658 4.999 4.340 0.001 0.000 0.285 27 L C -0.067 176.813 176.870 0.017 0.000 1.049 27 L CA -0.555 54.284 54.840 -0.002 0.000 0.804 27 L CB 1.599 43.666 42.059 0.014 0.000 1.195 27 L HN 0.918 nan 8.230 nan 0.000 0.428 28 S N 4.958 120.673 115.700 0.026 0.000 2.571 28 S HA 0.670 5.141 4.470 0.001 0.000 0.284 28 S C -0.664 173.984 174.600 0.080 0.000 1.128 28 S CA -0.685 57.552 58.200 0.061 0.000 0.970 28 S CB 1.172 64.390 63.200 0.031 0.000 1.039 28 S HN 0.492 nan 8.310 nan 0.000 0.485 29 I N 1.225 121.863 120.570 0.113 0.000 2.910 29 I HA 0.794 4.964 4.170 0.001 0.000 0.310 29 I C -1.371 174.883 176.117 0.228 0.000 1.043 29 I CA -1.093 60.290 61.300 0.139 0.000 1.053 29 I CB 1.793 39.857 38.000 0.108 0.000 1.242 29 I HN 0.590 nan 8.210 nan 0.000 0.452 30 F N 2.575 122.553 119.950 0.046 0.000 2.518 30 F HA 0.754 5.282 4.527 0.001 0.000 0.323 30 F C 0.192 176.013 175.800 0.036 0.000 1.129 30 F CA -0.149 57.874 58.000 0.040 0.000 0.920 30 F CB 1.660 40.676 39.000 0.026 0.000 1.160 30 F HN 0.951 nan 8.300 nan 0.000 0.440 31 G N 5.187 113.727 108.800 -0.434 0.000 3.269 31 G HA2 0.058 4.019 3.960 0.001 0.000 0.668 31 G HA3 0.058 4.019 3.960 0.001 0.000 0.668 31 G C -1.687 173.147 174.900 -0.110 0.000 1.100 31 G CA -0.363 44.503 45.100 -0.390 0.000 0.940 31 G HN 1.193 nan 8.290 nan 0.000 0.438 32 H N 1.531 120.465 119.070 -0.227 0.000 3.038 32 H HA 0.705 5.262 4.556 0.001 0.000 0.362 32 H C -1.070 174.172 175.328 -0.144 0.000 1.167 32 H CA -0.383 55.602 56.048 -0.104 0.000 1.197 32 H CB 2.511 32.303 29.762 0.050 0.000 1.840 32 H HN 0.752 nan 8.280 nan 0.000 0.540 33 Q N 4.881 124.405 119.800 -0.460 0.000 2.345 33 Q HA 0.568 4.909 4.340 0.001 0.000 0.275 33 Q C -1.491 174.394 176.000 -0.191 0.000 1.063 33 Q CA -0.865 54.807 55.803 -0.218 0.000 0.819 33 Q CB 2.393 30.979 28.738 -0.252 0.000 1.356 33 Q HN 0.687 nan 8.270 nan 0.000 0.418 34 M N 1.303 120.899 119.600 -0.007 0.000 2.520 34 M HA 0.653 5.134 4.480 0.001 0.000 0.283 34 M C -1.546 174.594 176.300 -0.267 0.000 1.237 34 M CA -1.025 54.203 55.300 -0.120 0.000 0.885 34 M CB 2.757 35.320 32.600 -0.061 0.000 1.727 34 M HN 0.563 nan 8.290 nan 0.000 0.468 35 R N 1.364 121.615 120.500 -0.415 0.000 2.686 35 R HA 0.786 5.127 4.340 0.001 0.000 0.286 35 R C -2.265 173.738 176.300 -0.495 0.000 0.969 35 R CA -0.458 55.436 56.100 -0.344 0.000 0.898 35 R CB 1.951 32.140 30.300 -0.185 0.000 1.183 35 R HN 0.793 nan 8.270 nan 0.000 0.456 36 F N 2.460 122.417 119.950 0.012 0.000 2.496 36 F HA 0.289 4.817 4.527 0.001 0.000 0.341 36 F C 0.344 176.181 175.800 0.061 0.000 1.134 36 F CA -0.719 57.310 58.000 0.047 0.000 0.968 36 F CB 1.607 40.660 39.000 0.087 0.000 1.205 36 F HN 0.418 nan 8.300 nan 0.000 0.436 37 N N 4.956 123.771 118.700 0.191 0.000 2.402 37 N HA 0.102 4.843 4.740 0.001 0.000 0.259 37 N C 0.870 176.471 175.510 0.152 0.000 1.167 37 N CA -0.190 52.945 53.050 0.142 0.000 0.949 37 N CB 0.662 39.204 38.487 0.091 0.000 1.212 37 N HN 0.794 nan 8.380 nan 0.000 0.493 38 L N 2.736 124.047 121.223 0.147 0.000 2.450 38 L HA -0.169 4.172 4.340 0.001 0.000 0.224 38 L C 2.239 179.193 176.870 0.139 0.000 1.149 38 L CA 0.915 55.837 54.840 0.135 0.000 0.816 38 L CB -0.260 41.849 42.059 0.084 0.000 0.932 38 L HN 0.671 nan 8.230 nan 0.000 0.449 39 Q N -0.446 119.419 119.800 0.108 0.000 2.435 39 Q HA -0.129 4.212 4.340 0.001 0.000 0.207 39 Q C 1.343 177.403 176.000 0.100 0.000 0.956 39 Q CA 0.575 56.440 55.803 0.103 0.000 0.917 39 Q CB 0.222 29.007 28.738 0.077 0.000 0.997 39 Q HN 0.480 nan 8.270 nan 0.000 0.497 40 D N -0.342 120.118 120.400 0.100 0.000 2.224 40 D HA 0.022 4.663 4.640 0.001 0.000 0.205 40 D C 0.778 177.133 176.300 0.090 0.000 0.965 40 D CA 1.134 55.187 54.000 0.088 0.000 0.852 40 D CB 0.495 41.349 40.800 0.089 0.000 0.947 40 D HN 0.297 nan 8.370 nan 0.000 0.494 41 G N -0.498 108.366 108.800 0.106 0.000 2.328 41 G HA2 0.195 4.156 3.960 0.001 0.000 0.299 41 G HA3 0.195 4.156 3.960 0.001 0.000 0.299 41 G C -1.787 173.184 174.900 0.118 0.000 1.435 41 G CA -1.067 44.098 45.100 0.109 0.000 0.865 41 G HN -0.018 nan 8.290 nan 0.000 0.601 42 F N 3.074 122.998 119.950 -0.044 0.000 2.472 42 F HA 0.509 5.037 4.527 0.001 0.000 0.364 42 F C -1.246 174.452 175.800 -0.170 0.000 1.090 42 F CA -2.211 55.720 58.000 -0.115 0.000 1.188 42 F CB 1.469 40.343 39.000 -0.210 0.000 1.105 42 F HN 0.152 nan 8.300 nan 0.000 0.536 43 P HA 0.040 nan 4.420 nan 0.000 0.231 43 P C -0.877 175.984 177.300 -0.733 0.000 1.756 43 P CA 0.095 62.750 63.100 -0.742 0.000 0.990 43 P CB 0.084 31.223 31.700 -0.935 0.000 1.973 44 L N 3.382 124.312 121.223 -0.488 0.000 2.287 44 L HA 0.236 4.576 4.340 0.001 0.000 0.287 44 L C 0.217 176.906 176.870 -0.302 0.000 1.022 44 L CA -1.010 53.573 54.840 -0.428 0.000 0.814 44 L CB 1.699 43.507 42.059 -0.418 0.000 1.217 44 L HN -0.016 nan 8.230 nan 0.000 0.420 45 V N 2.378 122.081 119.914 -0.352 0.000 2.583 45 V HA 0.085 4.205 4.120 0.001 0.000 0.302 45 V C 1.172 177.260 176.094 -0.010 0.000 1.033 45 V CA 0.779 62.926 62.300 -0.254 0.000 1.194 45 V CB -0.182 31.370 31.823 -0.451 0.000 0.879 45 V HN 1.019 nan 8.190 nan 0.000 0.482 46 T N 0.095 114.680 114.554 0.051 0.000 3.044 46 T HA -0.034 4.317 4.350 0.001 0.000 0.250 46 T C 1.418 176.194 174.700 0.127 0.000 1.081 46 T CA 0.642 62.803 62.100 0.101 0.000 1.040 46 T CB -0.296 68.624 68.868 0.087 0.000 0.962 46 T HN 1.024 nan 8.240 nan 0.000 0.506 47 T N 0.045 114.675 114.554 0.127 0.000 3.118 47 T HA 0.186 4.536 4.350 0.001 0.000 0.260 47 T C 0.480 175.229 174.700 0.081 0.000 1.139 47 T CA -0.046 62.156 62.100 0.169 0.000 1.085 47 T CB -0.504 68.401 68.868 0.061 0.000 0.934 47 T HN 0.796 nan 8.240 nan 0.000 0.518 48 K N -0.062 120.349 120.400 0.019 0.000 2.527 48 K HA 0.474 4.794 4.320 0.001 0.000 0.260 48 K C -1.125 175.435 176.600 -0.067 0.000 0.937 48 K CA -1.185 55.095 56.287 -0.011 0.000 0.826 48 K CB 1.819 34.293 32.500 -0.044 0.000 1.359 48 K HN -0.064 nan 8.250 nan 0.000 0.434 49 R N 2.254 122.704 120.500 -0.084 0.000 2.370 49 R HA 0.195 4.536 4.340 0.001 0.000 0.309 49 R C -0.992 175.173 176.300 -0.225 0.000 1.059 49 R CA -0.208 55.802 56.100 -0.150 0.000 0.981 49 R CB 0.201 30.392 30.300 -0.182 0.000 0.972 49 R HN 0.703 nan 8.270 nan 0.000 0.437 50 C N 3.175 122.362 119.300 -0.188 0.000 2.399 50 C HA 0.414 4.875 4.460 0.001 0.000 0.348 50 C C -0.349 174.429 174.990 -0.353 0.000 1.183 50 C CA -0.686 58.129 59.018 -0.338 0.000 2.023 50 C CB 1.173 28.607 27.740 -0.509 0.000 2.361 50 C HN 0.742 nan 8.230 nan 0.000 0.521 51 H N 3.296 122.396 119.070 0.049 0.000 2.691 51 H HA 0.182 4.739 4.556 0.001 0.000 0.281 51 H C 0.931 176.323 175.328 0.107 0.000 1.121 51 H CA -0.402 55.717 56.048 0.118 0.000 1.254 51 H CB 0.774 30.633 29.762 0.162 0.000 1.390 51 H HN 0.507 nan 8.280 nan 0.000 0.491 52 L N 1.754 123.045 121.223 0.113 0.000 2.054 52 L HA -0.315 4.026 4.340 0.001 0.000 0.220 52 L C 2.588 179.559 176.870 0.169 0.000 1.081 52 L CA 1.657 56.531 54.840 0.057 0.000 0.780 52 L CB -0.664 41.380 42.059 -0.025 0.000 0.893 52 L HN 0.572 nan 8.230 nan 0.000 0.438 53 R N -0.156 120.518 120.500 0.291 0.000 2.140 53 R HA -0.234 4.107 4.340 0.001 0.000 0.250 53 R C 2.474 178.908 176.300 0.222 0.000 1.150 53 R CA 2.267 58.571 56.100 0.340 0.000 0.966 53 R CB -0.008 30.416 30.300 0.206 0.000 0.869 53 R HN 0.630 nan 8.270 nan 0.000 0.445 54 S N -0.351 115.472 115.700 0.206 0.000 2.395 54 S HA -0.048 4.423 4.470 0.001 0.000 0.225 54 S C 2.053 176.738 174.600 0.142 0.000 1.027 54 S CA 0.797 59.093 58.200 0.159 0.000 0.965 54 S CB -0.327 62.968 63.200 0.157 0.000 0.812 54 S HN 0.324 nan 8.310 nan 0.000 0.482 55 I N 1.660 122.340 120.570 0.183 0.000 2.202 55 I HA -0.128 4.043 4.170 0.001 0.000 0.242 55 I C 2.467 178.580 176.117 -0.007 0.000 1.091 55 I CA 1.294 62.666 61.300 0.121 0.000 1.368 55 I CB -0.479 37.572 38.000 0.085 0.000 1.058 55 I HN 0.261 nan 8.210 nan 0.000 0.410 56 I N 0.108 120.648 120.570 -0.050 0.000 2.099 56 I HA -0.343 3.828 4.170 0.001 0.000 0.239 56 I C 2.735 178.803 176.117 -0.082 0.000 1.066 56 I CA 1.508 62.731 61.300 -0.128 0.000 1.324 56 I CB -0.814 37.146 38.000 -0.067 0.000 1.037 56 I HN 0.308 nan 8.210 nan 0.000 0.401 57 H N 0.392 119.550 119.070 0.147 0.000 2.352 57 H HA -0.213 4.344 4.556 0.002 0.000 0.299 57 H C 2.142 177.565 175.328 0.158 0.000 1.097 57 H CA 1.702 57.866 56.048 0.194 0.000 1.311 57 H CB -0.306 29.480 29.762 0.039 0.000 1.377 57 H HN 0.447 nan 8.280 nan 0.000 0.504 58 E N 0.542 120.783 120.200 0.069 0.000 2.077 58 E HA -0.127 4.224 4.350 0.001 0.000 0.193 58 E C 2.426 178.762 176.600 -0.440 0.000 0.989 58 E CA 0.295 56.599 56.400 -0.160 0.000 0.800 58 E CB -0.001 29.604 29.700 -0.158 0.000 0.746 58 E HN 0.296 nan 8.360 nan 0.000 0.452 59 L N 0.485 121.574 121.223 -0.223 0.000 2.017 59 L HA -0.219 4.122 4.340 0.001 0.000 0.208 59 L C 2.392 179.294 176.870 0.054 0.000 1.073 59 L CA 0.918 55.721 54.840 -0.062 0.000 0.745 59 L CB -0.271 41.768 42.059 -0.033 0.000 0.894 59 L HN 0.281 nan 8.230 nan 0.000 0.432 60 L N -1.252 120.023 121.223 0.086 0.000 2.042 60 L HA -0.255 4.086 4.340 0.001 0.000 0.210 60 L C 2.122 179.012 176.870 0.034 0.000 1.076 60 L CA 1.777 56.693 54.840 0.126 0.000 0.749 60 L CB -1.401 40.775 42.059 0.194 0.000 0.893 60 L HN 0.442 nan 8.230 nan 0.000 0.432 61 W N -0.249 120.888 121.300 -0.271 0.000 2.338 61 W HA -0.260 4.400 4.660 -0.000 0.000 0.304 61 W C 2.348 178.779 176.519 -0.147 0.000 1.212 61 W CA 1.345 58.484 57.345 -0.344 0.000 1.264 61 W CB -0.390 28.921 29.460 -0.248 0.000 1.142 61 W HN 0.082 nan 8.180 nan 0.000 0.512 62 F N 0.336 120.214 119.950 -0.120 0.000 2.102 62 F HA -0.161 4.366 4.527 0.001 0.000 0.298 62 F C 2.311 178.048 175.800 -0.105 0.000 1.105 62 F CA 1.403 59.150 58.000 -0.422 0.000 1.239 62 F CB -1.577 37.000 39.000 -0.704 0.000 0.991 62 F HN -0.184 nan 8.300 nan 0.000 0.474 63 L N -0.465 120.973 121.223 0.359 0.000 2.191 63 L HA -0.199 4.141 4.340 0.001 0.000 0.212 63 L C 2.209 179.301 176.870 0.369 0.000 1.103 63 L CA 0.879 56.015 54.840 0.494 0.000 0.769 63 L CB -0.651 41.688 42.059 0.468 0.000 0.908 63 L HN 0.153 nan 8.230 nan 0.000 0.438 64 Q N 0.019 119.906 119.800 0.144 0.000 2.472 64 Q HA 0.053 4.394 4.340 0.001 0.000 0.208 64 Q C 1.581 177.554 176.000 -0.044 0.000 0.958 64 Q CA 0.897 56.718 55.803 0.031 0.000 0.932 64 Q CB 0.242 28.953 28.738 -0.045 0.000 1.007 64 Q HN 0.575 nan 8.270 nan 0.000 0.508 65 G N 1.659 110.430 108.800 -0.048 0.000 2.132 65 G HA2 -0.218 3.743 3.960 0.001 0.000 0.228 65 G HA3 -0.218 3.743 3.960 0.001 0.000 0.228 65 G C -0.410 174.366 174.900 -0.208 0.000 1.000 65 G CA 0.210 45.254 45.100 -0.092 0.000 0.693 65 G HN 0.319 nan 8.290 nan 0.000 0.515 66 D N 0.228 120.415 120.400 -0.354 0.000 2.210 66 D HA 0.616 5.256 4.640 0.001 0.000 0.249 66 D C 1.547 177.435 176.300 -0.688 0.000 1.078 66 D CA 0.560 54.312 54.000 -0.413 0.000 0.875 66 D CB 1.093 41.705 40.800 -0.313 0.000 1.175 66 D HN 0.299 nan 8.370 nan 0.000 0.440 67 T N -0.104 114.255 114.554 -0.326 0.000 3.111 67 T HA 0.177 4.527 4.350 0.001 0.000 0.284 67 T C 0.442 175.184 174.700 0.071 0.000 0.983 67 T CA -0.663 61.281 62.100 -0.260 0.000 0.900 67 T CB -0.132 68.604 68.868 -0.219 0.000 1.132 67 T HN 0.250 nan 8.240 nan 0.000 0.531 68 N N 1.769 120.586 118.700 0.194 0.000 2.473 68 N HA 0.309 5.050 4.740 0.001 0.000 0.291 68 N C 1.196 176.912 175.510 0.344 0.000 1.083 68 N CA -0.502 52.683 53.050 0.225 0.000 0.951 68 N CB 1.747 40.324 38.487 0.149 0.000 1.164 68 N HN 0.418 nan 8.380 nan 0.000 0.480 69 I N 0.490 121.152 120.570 0.153 0.000 3.251 69 I HA 0.081 4.251 4.170 0.001 0.000 0.277 69 I C 1.757 177.772 176.117 -0.171 0.000 1.268 69 I CA 0.361 61.607 61.300 -0.090 0.000 1.449 69 I CB -0.150 37.725 38.000 -0.208 0.000 1.083 69 I HN 0.385 nan 8.210 nan 0.000 0.464 70 A N 1.840 124.687 122.820 0.045 0.000 1.917 70 A HA -0.308 4.012 4.320 0.001 0.000 0.219 70 A C 2.321 179.930 177.584 0.042 0.000 1.182 70 A CA 2.155 54.252 52.037 0.099 0.000 0.633 70 A CB -1.312 17.764 19.000 0.128 0.000 0.819 70 A HN 0.696 nan 8.150 nan 0.000 0.448 71 Y N 0.617 120.916 120.300 -0.003 0.000 2.114 71 Y HA -0.249 4.301 4.550 0.001 0.000 0.282 71 Y C 1.952 177.747 175.900 -0.175 0.000 1.165 71 Y CA 2.148 60.232 58.100 -0.026 0.000 1.148 71 Y CB -0.390 38.139 38.460 0.114 0.000 0.972 71 Y HN 0.241 nan 8.280 nan 0.000 0.504 72 L N -1.026 119.958 121.223 -0.398 0.000 2.046 72 L HA -0.251 4.090 4.340 0.001 0.000 0.208 72 L C 2.559 179.177 176.870 -0.420 0.000 1.077 72 L CA 1.264 55.781 54.840 -0.540 0.000 0.747 72 L CB -0.860 40.816 42.059 -0.638 0.000 0.896 72 L HN 0.308 nan 8.230 nan 0.000 0.432 73 H N 0.613 119.520 119.070 -0.272 0.000 2.290 73 H HA -0.182 4.374 4.556 0.001 0.000 0.298 73 H C 2.175 177.345 175.328 -0.262 0.000 1.087 73 H CA 1.572 57.492 56.048 -0.214 0.000 1.291 73 H CB -0.276 29.406 29.762 -0.133 0.000 1.369 73 H HN 0.390 nan 8.280 nan 0.000 0.492 74 E N 0.259 120.367 120.200 -0.152 0.000 2.233 74 E HA -0.183 4.167 4.350 0.001 0.000 0.199 74 E C 0.539 176.919 176.600 -0.367 0.000 1.004 74 E CA 1.176 57.432 56.400 -0.240 0.000 0.819 74 E CB -0.168 29.375 29.700 -0.263 0.000 0.738 74 E HN 0.551 nan 8.360 nan 0.000 0.478 75 N N 0.467 118.839 118.700 -0.547 0.000 2.467 75 N HA 0.129 4.869 4.740 0.001 0.000 0.278 75 N C -0.845 174.389 175.510 -0.461 0.000 1.306 75 N CA -0.192 52.453 53.050 -0.673 0.000 0.905 75 N CB 0.505 38.177 38.487 -1.358 0.000 1.236 75 N HN 0.065 nan 8.380 nan 0.000 0.509 76 N N 0.073 118.606 118.700 -0.278 0.000 2.678 76 N HA -0.158 4.582 4.740 0.001 0.000 0.249 76 N C -0.774 174.653 175.510 -0.139 0.000 1.119 76 N CA 0.537 53.486 53.050 -0.168 0.000 0.718 76 N CB -0.800 37.591 38.487 -0.159 0.000 1.060 76 N HN 0.083 nan 8.380 nan 0.000 0.552 77 V N 1.368 121.177 119.914 -0.176 0.000 2.385 77 V HA 0.157 4.278 4.120 0.001 0.000 0.269 77 V C 1.650 177.668 176.094 -0.126 0.000 1.043 77 V CA 0.489 62.697 62.300 -0.155 0.000 0.906 77 V CB 1.382 33.089 31.823 -0.194 0.000 0.995 77 V HN 0.383 nan 8.190 nan 0.000 0.467 78 T N 1.406 115.909 114.554 -0.084 0.000 2.990 78 T HA 0.048 4.399 4.350 0.001 0.000 0.249 78 T C 1.667 176.339 174.700 -0.047 0.000 1.039 78 T CA 0.208 62.289 62.100 -0.031 0.000 1.036 78 T CB -0.103 68.760 68.868 -0.008 0.000 0.994 78 T HN 0.332 nan 8.240 nan 0.000 0.489 79 I N 0.697 121.185 120.570 -0.137 0.000 2.381 79 I HA -0.037 4.133 4.170 0.001 0.000 0.255 79 I C 1.393 177.408 176.117 -0.169 0.000 1.140 79 I CA 0.924 62.095 61.300 -0.216 0.000 1.404 79 I CB -0.457 37.299 38.000 -0.406 0.000 1.075 79 I HN 0.397 nan 8.210 nan 0.000 0.433 80 W N 0.252 121.573 121.300 0.035 0.000 3.047 80 W HA -0.011 4.650 4.660 0.001 0.000 0.250 80 W C 1.932 178.559 176.519 0.179 0.000 1.314 80 W CA -0.037 57.407 57.345 0.165 0.000 1.540 80 W CB -0.148 29.329 29.460 0.029 0.000 1.127 80 W HN 0.080 nan 8.180 nan 0.000 0.679 81 D N 0.557 121.103 120.400 0.244 0.000 2.178 81 D HA -0.179 4.462 4.640 0.001 0.000 0.201 81 D C 1.828 178.164 176.300 0.061 0.000 0.980 81 D CA 1.242 55.335 54.000 0.155 0.000 0.842 81 D CB -0.275 40.596 40.800 0.119 0.000 0.948 81 D HN 0.184 nan 8.370 nan 0.000 0.472 82 E N -0.498 119.644 120.200 -0.097 0.000 2.268 82 E HA -0.124 4.227 4.350 0.001 0.000 0.195 82 E C 1.687 177.993 176.600 -0.489 0.000 0.995 82 E CA 0.487 56.654 56.400 -0.390 0.000 0.836 82 E CB -0.255 29.039 29.700 -0.676 0.000 0.763 82 E HN 0.575 nan 8.360 nan 0.000 0.491 83 W N 0.972 122.373 121.300 0.168 0.000 3.077 83 W HA 0.321 4.981 4.660 0.001 0.000 0.266 83 W C 0.812 177.428 176.519 0.162 0.000 1.300 83 W CA -0.171 57.289 57.345 0.191 0.000 1.586 83 W CB 0.292 29.940 29.460 0.313 0.000 1.103 83 W HN -0.164 nan 8.180 nan 0.000 0.652 84 A N 2.225 125.221 122.820 0.293 0.000 2.366 84 A HA 0.263 4.584 4.320 0.001 0.000 0.272 84 A C 0.356 178.018 177.584 0.130 0.000 1.135 84 A CA -0.415 51.746 52.037 0.207 0.000 0.804 84 A CB -0.033 19.077 19.000 0.183 0.000 1.064 84 A HN 0.223 nan 8.150 nan 0.000 0.499 85 D N 1.950 122.416 120.400 0.110 0.000 2.356 85 D HA 0.074 4.715 4.640 0.001 0.000 0.258 85 D C 0.637 176.974 176.300 0.063 0.000 1.279 85 D CA 0.109 54.153 54.000 0.074 0.000 1.016 85 D CB 0.082 40.920 40.800 0.062 0.000 1.107 85 D HN 0.468 nan 8.370 nan 0.000 0.544 86 E N -0.918 119.309 120.200 0.046 0.000 2.110 86 E HA -0.152 4.199 4.350 0.001 0.000 0.193 86 E C 1.259 177.887 176.600 0.045 0.000 0.988 86 E CA 1.444 57.867 56.400 0.039 0.000 0.804 86 E CB -0.621 29.095 29.700 0.027 0.000 0.745 86 E HN 0.547 nan 8.360 nan 0.000 0.458 87 N N -0.321 118.407 118.700 0.048 0.000 2.449 87 N HA 0.130 4.871 4.740 0.001 0.000 0.191 87 N C 0.683 176.236 175.510 0.071 0.000 1.161 87 N CA 0.359 53.440 53.050 0.052 0.000 0.863 87 N CB 0.603 39.116 38.487 0.042 0.000 0.980 87 N HN 0.264 nan 8.380 nan 0.000 0.458 88 G N 0.610 109.462 108.800 0.087 0.000 2.162 88 G HA2 -0.248 3.713 3.960 0.001 0.000 0.260 88 G HA3 -0.248 3.713 3.960 0.001 0.000 0.260 88 G C -0.663 174.303 174.900 0.110 0.000 0.976 88 G CA -0.105 45.060 45.100 0.108 0.000 0.655 88 G HN 0.330 nan 8.290 nan 0.000 0.533 89 D N -0.081 120.374 120.400 0.092 0.000 2.256 89 D HA 0.455 5.096 4.640 0.001 0.000 0.250 89 D C 1.471 177.825 176.300 0.091 0.000 1.093 89 D CA -0.325 53.722 54.000 0.078 0.000 0.882 89 D CB 1.378 42.206 40.800 0.046 0.000 1.185 89 D HN 0.160 nan 8.370 nan 0.000 0.437 90 L N 1.235 122.500 121.223 0.070 0.000 2.640 90 L HA 0.223 4.563 4.340 0.001 0.000 0.230 90 L C 1.353 178.214 176.870 -0.014 0.000 1.123 90 L CA 0.051 54.925 54.840 0.058 0.000 0.900 90 L CB -0.173 41.891 42.059 0.009 0.000 1.146 90 L HN 0.648 nan 8.230 nan 0.000 0.484 91 G N 0.877 109.656 108.800 -0.035 0.000 2.681 91 G HA2 -0.201 3.760 3.960 0.001 0.000 0.220 91 G HA3 -0.201 3.760 3.960 0.001 0.000 0.220 91 G C -2.514 172.308 174.900 -0.130 0.000 1.353 91 G CA -0.824 44.234 45.100 -0.070 0.000 0.872 91 G HN 0.014 nan 8.290 nan 0.000 0.557 92 P HA 0.274 nan 4.420 nan 0.000 0.246 92 P C 0.946 178.089 177.300 -0.262 0.000 1.675 92 P CA 0.476 63.460 63.100 -0.193 0.000 0.908 92 P CB -0.530 31.054 31.700 -0.194 0.000 1.890 93 V N -3.426 116.306 119.914 -0.304 0.000 3.709 93 V HA 0.092 4.213 4.120 0.001 0.000 0.276 93 V C 1.394 177.229 176.094 -0.432 0.000 0.967 93 V CA -0.294 61.739 62.300 -0.444 0.000 0.944 93 V CB -0.698 30.828 31.823 -0.495 0.000 1.243 93 V HN 0.064 nan 8.190 nan 0.000 0.413 94 Y N 1.429 121.480 120.300 -0.414 0.000 2.012 94 Y HA -0.308 4.243 4.550 0.001 0.000 0.243 94 Y C 2.767 178.200 175.900 -0.779 0.000 1.237 94 Y CA 2.887 60.577 58.100 -0.684 0.000 1.057 94 Y CB -1.860 35.889 38.460 -1.185 0.000 0.866 94 Y HN 0.771 nan 8.280 nan 0.000 0.511 95 G N -0.858 107.639 108.800 -0.505 0.000 2.505 95 G HA2 -0.384 3.577 3.960 0.001 0.000 0.220 95 G HA3 -0.384 3.577 3.960 0.001 0.000 0.220 95 G C 1.634 176.448 174.900 -0.144 0.000 1.145 95 G CA 1.610 46.494 45.100 -0.360 0.000 0.761 95 G HN 0.375 nan 8.290 nan 0.000 0.571 96 K N 0.031 120.328 120.400 -0.171 0.000 2.025 96 K HA -0.042 4.279 4.320 0.001 0.000 0.207 96 K C 2.628 179.258 176.600 0.049 0.000 1.049 96 K CA 1.261 57.505 56.287 -0.072 0.000 0.933 96 K CB -0.246 32.178 32.500 -0.126 0.000 0.714 96 K HN 0.190 nan 8.250 nan 0.000 0.438 97 Q N -0.570 119.269 119.800 0.066 0.000 2.079 97 Q HA -0.130 4.211 4.340 0.001 0.000 0.200 97 Q C 1.977 178.271 176.000 0.489 0.000 0.974 97 Q CA 1.294 57.236 55.803 0.232 0.000 0.840 97 Q CB -0.529 28.332 28.738 0.205 0.000 0.898 97 Q HN 0.399 nan 8.270 nan 0.000 0.430 98 W N 1.501 122.902 121.300 0.169 0.000 2.317 98 W HA -0.156 4.505 4.660 0.002 0.000 0.318 98 W C 2.154 178.782 176.519 0.181 0.000 1.227 98 W CA 1.075 58.539 57.345 0.198 0.000 1.269 98 W CB -0.394 29.192 29.460 0.210 0.000 1.155 98 W HN 0.154 nan 8.180 nan 0.000 0.484 99 R N -1.303 119.428 120.500 0.385 0.000 2.237 99 R HA 0.321 4.662 4.340 0.001 0.000 0.195 99 R C 0.624 177.027 176.300 0.172 0.000 0.956 99 R CA 1.006 57.243 56.100 0.229 0.000 1.029 99 R CB -0.431 29.948 30.300 0.131 0.000 0.972 99 R HN 0.058 nan 8.270 nan 0.000 0.493 100 A N 0.195 123.139 122.820 0.206 0.000 3.339 100 A HA 0.109 4.430 4.320 0.001 0.000 0.219 100 A C -0.965 176.817 177.584 0.329 0.000 0.974 100 A CA -0.679 51.503 52.037 0.242 0.000 1.050 100 A CB -0.216 18.856 19.000 0.119 0.000 1.271 100 A HN 0.314 nan 8.150 nan 0.000 0.565 101 W N 3.605 124.979 121.300 0.123 0.000 2.520 101 W HA 0.120 4.782 4.660 0.003 0.000 0.337 101 W C -2.708 173.811 176.519 0.001 0.000 1.406 101 W CA -0.674 56.711 57.345 0.066 0.000 1.318 101 W CB 0.528 30.016 29.460 0.048 0.000 1.338 101 W HN 0.338 nan 8.180 nan 0.000 0.570 102 P HA 0.013 nan 4.420 nan 0.000 0.276 102 P C 0.098 177.408 177.300 0.017 0.000 1.253 102 P CA 0.235 63.236 63.100 -0.165 0.000 0.766 102 P CB 0.879 32.477 31.700 -0.169 0.000 0.845 103 T N 1.690 116.235 114.554 -0.014 0.000 2.874 103 T HA 0.339 4.690 4.350 0.001 0.000 0.281 103 T C -1.501 173.202 174.700 0.005 0.000 0.994 103 T CA -1.730 60.411 62.100 0.068 0.000 1.015 103 T CB 0.239 69.126 68.868 0.031 0.000 1.028 103 T HN 0.092 nan 8.240 nan 0.000 0.523 104 P HA -0.037 nan 4.420 nan 0.000 0.216 104 P C 0.547 177.845 177.300 -0.004 0.000 1.150 104 P CA 1.020 64.126 63.100 0.010 0.000 0.837 104 P CB -0.024 31.689 31.700 0.022 0.000 0.786 105 D N -1.498 118.899 120.400 -0.004 0.000 3.110 105 D HA 0.166 4.807 4.640 0.001 0.000 0.254 105 D C 1.113 177.408 176.300 -0.009 0.000 1.283 105 D CA 0.158 54.156 54.000 -0.004 0.000 0.944 105 D CB -0.320 40.482 40.800 0.002 0.000 1.066 105 D HN 0.203 nan 8.370 nan 0.000 0.496 106 G N 2.152 110.940 108.800 -0.019 0.000 2.708 106 G HA2 -0.387 3.573 3.960 0.001 0.000 0.229 106 G HA3 -0.387 3.573 3.960 0.001 0.000 0.229 106 G C 0.723 175.604 174.900 -0.031 0.000 1.236 106 G CA 0.087 45.185 45.100 -0.003 0.000 0.749 106 G HN 0.523 nan 8.290 nan 0.000 0.515 107 R N 0.947 121.426 120.500 -0.035 0.000 2.862 107 R HA 0.389 4.730 4.340 0.001 0.000 0.267 107 R C 0.046 176.194 176.300 -0.253 0.000 0.995 107 R CA 0.808 56.889 56.100 -0.031 0.000 1.140 107 R CB 0.031 30.328 30.300 -0.005 0.000 1.031 107 R HN 0.604 nan 8.270 nan 0.000 0.459 108 H N 0.566 119.677 119.070 0.068 0.000 2.877 108 H HA 0.283 4.840 4.556 0.001 0.000 0.347 108 H C -0.682 174.700 175.328 0.090 0.000 1.042 108 H CA -0.589 55.515 56.048 0.093 0.000 1.276 108 H CB 1.329 31.129 29.762 0.064 0.000 1.681 108 H HN 0.314 nan 8.280 nan 0.000 0.521 109 I N 2.637 123.324 120.570 0.195 0.000 2.321 109 I HA -0.005 4.166 4.170 0.001 0.000 0.291 109 I C 0.412 176.619 176.117 0.151 0.000 0.998 109 I CA -0.397 60.979 61.300 0.126 0.000 1.227 109 I CB 1.040 39.061 38.000 0.034 0.000 1.368 109 I HN 0.434 nan 8.210 nan 0.000 0.466 110 D N 6.442 126.910 120.400 0.115 0.000 2.402 110 D HA 0.068 4.709 4.640 0.001 0.000 0.235 110 D C 0.902 177.265 176.300 0.105 0.000 1.226 110 D CA 0.141 54.216 54.000 0.125 0.000 0.918 110 D CB 0.911 41.769 40.800 0.096 0.000 1.043 110 D HN 0.516 nan 8.370 nan 0.000 0.506 111 Q N 2.820 122.684 119.800 0.106 0.000 2.226 111 Q HA -0.113 4.228 4.340 0.001 0.000 0.204 111 Q C 1.660 177.672 176.000 0.021 0.000 0.975 111 Q CA 0.754 56.571 55.803 0.022 0.000 0.866 111 Q CB 0.441 29.166 28.738 -0.020 0.000 0.915 111 Q HN 0.634 nan 8.270 nan 0.000 0.440 112 I N 0.631 121.273 120.570 0.120 0.000 2.286 112 I HA -0.176 3.995 4.170 0.001 0.000 0.245 112 I C 2.330 178.530 176.117 0.139 0.000 1.104 112 I CA 1.621 63.006 61.300 0.142 0.000 1.397 112 I CB -1.451 36.755 38.000 0.343 0.000 1.072 112 I HN 0.290 nan 8.210 nan 0.000 0.417 113 T N -2.172 112.506 114.554 0.208 0.000 2.985 113 T HA -0.052 4.298 4.350 0.001 0.000 0.266 113 T C 1.866 176.603 174.700 0.062 0.000 1.076 113 T CA 1.175 63.376 62.100 0.168 0.000 1.135 113 T CB -0.724 68.270 68.868 0.210 0.000 0.890 113 T HN 0.154 nan 8.240 nan 0.000 0.480 114 T N 2.303 116.880 114.554 0.038 0.000 2.607 114 T HA -0.109 4.241 4.350 0.001 0.000 0.267 114 T C 2.136 176.814 174.700 -0.037 0.000 1.049 114 T CA 1.419 63.516 62.100 -0.006 0.000 1.162 114 T CB -0.760 68.096 68.868 -0.021 0.000 0.863 114 T HN 0.188 nan 8.240 nan 0.000 0.424 115 V N 1.462 121.341 119.914 -0.058 0.000 2.287 115 V HA -0.159 3.962 4.120 0.001 0.000 0.248 115 V C 2.504 178.506 176.094 -0.154 0.000 1.053 115 V CA 1.607 63.838 62.300 -0.115 0.000 1.027 115 V CB -0.657 31.085 31.823 -0.134 0.000 0.646 115 V HN 0.451 nan 8.190 nan 0.000 0.447 116 L N -0.203 120.945 121.223 -0.125 0.000 2.131 116 L HA -0.202 4.139 4.340 0.001 0.000 0.210 116 L C 2.165 178.992 176.870 -0.073 0.000 1.092 116 L CA 1.860 56.631 54.840 -0.115 0.000 0.759 116 L CB -0.723 41.288 42.059 -0.080 0.000 0.903 116 L HN 0.468 nan 8.230 nan 0.000 0.435 117 N N -0.939 117.735 118.700 -0.043 0.000 2.409 117 N HA -0.142 4.599 4.740 0.001 0.000 0.179 117 N C 1.771 177.256 175.510 -0.041 0.000 1.032 117 N CA 0.463 53.495 53.050 -0.031 0.000 0.898 117 N CB 0.099 38.578 38.487 -0.013 0.000 0.971 117 N HN 0.478 nan 8.380 nan 0.000 0.441 118 Q N 0.906 120.674 119.800 -0.054 0.000 2.020 118 Q HA -0.013 4.327 4.340 0.001 0.000 0.198 118 Q C 2.130 178.092 176.000 -0.063 0.000 0.974 118 Q CA 0.866 56.638 55.803 -0.053 0.000 0.829 118 Q CB -0.077 28.630 28.738 -0.051 0.000 0.894 118 Q HN 0.350 nan 8.270 nan 0.000 0.433 119 L N 0.994 122.162 121.223 -0.092 0.000 2.189 119 L HA -0.243 4.098 4.340 0.001 0.000 0.214 119 L C 2.408 179.236 176.870 -0.069 0.000 1.097 119 L CA 1.104 55.887 54.840 -0.094 0.000 0.764 119 L CB -0.415 41.556 42.059 -0.147 0.000 0.900 119 L HN 0.165 nan 8.230 nan 0.000 0.436 120 K N 0.426 120.790 120.400 -0.060 0.000 2.029 120 K HA -0.055 4.266 4.320 0.001 0.000 0.205 120 K C 1.715 178.294 176.600 -0.035 0.000 1.042 120 K CA 1.449 57.710 56.287 -0.043 0.000 0.949 120 K CB -0.156 32.322 32.500 -0.036 0.000 0.740 120 K HN 0.080 nan 8.250 nan 0.000 0.442 121 N N 0.283 118.963 118.700 -0.032 0.000 2.415 121 N HA -0.030 4.711 4.740 0.001 0.000 0.176 121 N C -0.362 175.130 175.510 -0.029 0.000 1.042 121 N CA 0.853 53.887 53.050 -0.027 0.000 0.902 121 N CB 0.277 38.751 38.487 -0.022 0.000 0.986 121 N HN 0.301 nan 8.380 nan 0.000 0.447 122 D N -0.663 119.716 120.400 -0.035 0.000 3.060 122 D HA 0.151 4.792 4.640 0.001 0.000 0.326 122 D C -1.957 174.316 176.300 -0.045 0.000 1.253 122 D CA -1.340 52.639 54.000 -0.036 0.000 0.737 122 D CB 0.749 41.532 40.800 -0.030 0.000 1.260 122 D HN -0.024 nan 8.370 nan 0.000 0.542 123 P HA -0.089 nan 4.420 nan 0.000 0.223 123 P C 0.364 177.606 177.300 -0.097 0.000 1.144 123 P CA 0.772 63.829 63.100 -0.071 0.000 0.783 123 P CB 0.513 32.168 31.700 -0.074 0.000 0.771 124 D N -0.593 119.755 120.400 -0.087 0.000 2.340 124 D HA 0.017 4.658 4.640 0.001 0.000 0.220 124 D C 0.755 177.023 176.300 -0.053 0.000 1.039 124 D CA 0.343 54.284 54.000 -0.098 0.000 0.866 124 D CB -0.229 40.526 40.800 -0.075 0.000 0.913 124 D HN 0.111 nan 8.370 nan 0.000 0.523 125 S N 0.061 115.741 115.700 -0.032 0.000 2.562 125 S HA 0.106 4.577 4.470 0.001 0.000 0.281 125 S C 1.109 175.726 174.600 0.028 0.000 1.333 125 S CA -0.325 57.872 58.200 -0.005 0.000 1.052 125 S CB 0.776 63.971 63.200 -0.008 0.000 0.884 125 S HN 0.023 nan 8.310 nan 0.000 0.506 126 R N 2.375 122.898 120.500 0.039 0.000 2.334 126 R HA 0.237 4.578 4.340 0.001 0.000 0.220 126 R C 0.976 177.306 176.300 0.049 0.000 0.917 126 R CA 0.248 56.389 56.100 0.068 0.000 1.073 126 R CB 0.177 30.513 30.300 0.061 0.000 1.056 126 R HN 0.518 nan 8.270 nan 0.000 0.506 127 R N 0.377 120.893 120.500 0.026 0.000 2.613 127 R HA 0.269 4.610 4.340 0.001 0.000 0.361 127 R C -0.325 175.966 176.300 -0.014 0.000 1.072 127 R CA -0.097 56.004 56.100 0.001 0.000 1.089 127 R CB 0.601 30.893 30.300 -0.014 0.000 1.343 127 R HN 0.088 nan 8.270 nan 0.000 0.571 128 I N 2.001 122.584 120.570 0.023 0.000 2.206 128 I HA 0.200 4.371 4.170 0.001 0.000 0.292 128 I C -0.203 175.940 176.117 0.042 0.000 1.156 128 I CA 0.158 61.484 61.300 0.044 0.000 1.356 128 I CB -0.002 38.062 38.000 0.105 0.000 1.494 128 I HN -0.005 nan 8.210 nan 0.000 0.601 129 I N 4.262 124.765 120.570 -0.112 0.000 2.493 129 I HA 0.475 4.646 4.170 0.001 0.000 0.298 129 I C -0.471 175.365 176.117 -0.469 0.000 0.998 129 I CA -0.931 60.163 61.300 -0.344 0.000 1.137 129 I CB 2.436 40.207 38.000 -0.380 0.000 1.310 129 I HN -0.013 nan 8.210 nan 0.000 0.445 130 V N 3.949 123.364 119.914 -0.831 0.000 2.531 130 V HA 0.412 4.533 4.120 0.001 0.000 0.301 130 V C -0.373 175.202 176.094 -0.865 0.000 1.034 130 V CA -0.532 61.233 62.300 -0.891 0.000 0.865 130 V CB 1.717 32.754 31.823 -1.310 0.000 0.995 130 V HN 0.747 nan 8.190 nan 0.000 0.424 131 S N 3.093 118.598 115.700 -0.326 0.000 2.473 131 S HA 0.724 5.195 4.470 0.001 0.000 0.307 131 S C 0.709 175.616 174.600 0.512 0.000 1.094 131 S CA 0.228 58.521 58.200 0.156 0.000 1.070 131 S CB 1.894 65.317 63.200 0.373 0.000 1.019 131 S HN 1.014 nan 8.310 nan 0.000 0.480 132 A N 4.630 127.811 122.820 0.602 0.000 2.169 132 A HA 0.220 4.541 4.320 0.001 0.000 0.210 132 A C 0.828 178.627 177.584 0.357 0.000 1.168 132 A CA -0.378 51.974 52.037 0.525 0.000 0.813 132 A CB -0.128 19.187 19.000 0.525 0.000 0.861 132 A HN 0.892 nan 8.150 nan 0.000 0.481 133 W N 2.423 123.930 121.300 0.346 0.000 1.539 133 W HA 0.121 4.782 4.660 0.003 0.000 0.502 133 W C -0.131 176.481 176.519 0.154 0.000 0.689 133 W CA -0.243 57.227 57.345 0.209 0.000 2.088 133 W CB -0.612 28.981 29.460 0.222 0.000 1.686 133 W HN 0.422 nan 8.180 nan 0.000 0.211 134 N N 2.255 120.713 118.700 -0.404 0.000 2.663 134 N HA 0.040 4.781 4.740 0.001 0.000 0.250 134 N C 1.206 176.436 175.510 -0.467 0.000 1.129 134 N CA -0.318 52.344 53.050 -0.647 0.000 0.995 134 N CB 0.653 38.450 38.487 -1.150 0.000 1.324 134 N HN 0.016 nan 8.380 nan 0.000 0.512 135 V N 3.132 122.902 119.914 -0.241 0.000 2.311 135 V HA -0.326 3.795 4.120 0.001 0.000 0.256 135 V C 2.378 178.368 176.094 -0.174 0.000 1.077 135 V CA 2.396 64.594 62.300 -0.171 0.000 1.067 135 V CB -0.938 30.922 31.823 0.063 0.000 0.659 135 V HN 0.850 nan 8.190 nan 0.000 0.451 136 G N -1.047 107.661 108.800 -0.153 0.000 2.442 136 G HA2 -0.214 3.746 3.960 0.001 0.000 0.219 136 G HA3 -0.214 3.746 3.960 0.001 0.000 0.219 136 G C 1.315 176.102 174.900 -0.189 0.000 1.141 136 G CA 0.830 45.844 45.100 -0.143 0.000 0.763 136 G HN 0.627 nan 8.290 nan 0.000 0.554 137 E N -0.438 119.594 120.200 -0.279 0.000 2.476 137 E HA 0.174 4.525 4.350 0.001 0.000 0.196 137 E C 1.796 178.235 176.600 -0.268 0.000 1.029 137 E CA -0.505 55.739 56.400 -0.259 0.000 0.896 137 E CB 0.298 29.817 29.700 -0.301 0.000 1.012 137 E HN 0.208 nan 8.360 nan 0.000 0.475 138 L N 2.490 123.528 121.223 -0.308 0.000 2.127 138 L HA -0.198 4.142 4.340 0.001 0.000 0.211 138 L C 2.011 178.763 176.870 -0.197 0.000 1.089 138 L CA 1.793 56.437 54.840 -0.327 0.000 0.757 138 L CB -0.379 41.441 42.059 -0.397 0.000 0.899 138 L HN 0.228 nan 8.230 nan 0.000 0.434 139 D N -1.333 118.983 120.400 -0.139 0.000 2.264 139 D HA -0.217 4.424 4.640 0.001 0.000 0.208 139 D C 1.401 177.657 176.300 -0.073 0.000 0.966 139 D CA 0.854 54.805 54.000 -0.082 0.000 0.864 139 D CB -0.126 40.639 40.800 -0.059 0.000 0.933 139 D HN 0.386 nan 8.370 nan 0.000 0.499 140 K N -0.376 119.963 120.400 -0.101 0.000 2.393 140 K HA 0.186 4.507 4.320 0.001 0.000 0.193 140 K C 0.869 177.415 176.600 -0.089 0.000 1.026 140 K CA -0.066 56.171 56.287 -0.084 0.000 1.064 140 K CB 0.469 32.911 32.500 -0.096 0.000 0.833 140 K HN 0.214 nan 8.250 nan 0.000 0.521 141 M N 0.237 119.764 119.600 -0.123 0.000 2.249 141 M HA 0.169 4.650 4.480 0.001 0.000 0.351 141 M C 1.223 177.491 176.300 -0.053 0.000 1.180 141 M CA -0.268 54.953 55.300 -0.131 0.000 1.127 141 M CB 1.475 33.942 32.600 -0.222 0.000 1.546 141 M HN 0.003 nan 8.290 nan 0.000 0.461 142 A N 3.129 125.949 122.820 -0.000 0.000 1.972 142 A HA 0.045 4.366 4.320 0.001 0.000 0.219 142 A C 0.538 178.172 177.584 0.083 0.000 1.169 142 A CA 1.364 53.478 52.037 0.128 0.000 0.635 142 A CB 0.033 19.180 19.000 0.244 0.000 0.810 142 A HN 0.629 nan 8.150 nan 0.000 0.446 143 L N -1.541 119.648 121.223 -0.056 0.000 2.470 143 L HA 0.641 4.982 4.340 0.001 0.000 0.268 143 L C -0.075 176.713 176.870 -0.138 0.000 0.964 143 L CA -0.200 54.547 54.840 -0.154 0.000 0.839 143 L CB 1.568 43.483 42.059 -0.240 0.000 1.276 143 L HN 0.193 nan 8.230 nan 0.000 0.403 144 A N 5.553 128.315 122.820 -0.097 0.000 2.477 144 A HA 0.560 4.881 4.320 0.001 0.000 0.246 144 A C -2.351 175.230 177.584 -0.004 0.000 1.078 144 A CA -0.822 51.132 52.037 -0.138 0.000 0.770 144 A CB -0.625 18.354 19.000 -0.035 0.000 1.011 144 A HN 0.562 nan 8.150 nan 0.000 0.494 145 P HA 0.127 nan 4.420 nan 0.000 0.267 145 P C 0.269 177.831 177.300 0.437 0.000 1.209 145 P CA -0.260 62.890 63.100 0.083 0.000 0.763 145 P CB 0.519 32.210 31.700 -0.015 0.000 0.816 146 C N 1.710 121.286 119.300 0.459 0.000 2.518 146 C HA -0.059 4.402 4.460 0.001 0.000 0.279 146 C C 1.303 176.589 174.990 0.493 0.000 1.279 146 C CA 0.567 59.861 59.018 0.459 0.000 1.703 146 C CB -1.851 26.166 27.740 0.462 0.000 2.072 146 C HN 0.681 nan 8.230 nan 0.000 0.487 147 H N -0.432 118.951 119.070 0.521 0.000 2.914 147 H HA 0.611 5.168 4.556 0.001 0.000 0.264 147 H C 0.579 176.289 175.328 0.636 0.000 1.433 147 H CA 0.173 56.491 56.048 0.450 0.000 1.342 147 H CB 0.228 30.218 29.762 0.380 0.000 1.582 147 H HN 0.233 nan 8.280 nan 0.000 0.525 148 A N 3.257 126.455 122.820 0.631 0.000 2.147 148 A HA 0.198 4.518 4.320 0.001 0.000 0.211 148 A C -0.060 177.987 177.584 0.771 0.000 1.160 148 A CA 0.179 52.639 52.037 0.704 0.000 0.781 148 A CB 0.031 19.435 19.000 0.674 0.000 0.842 148 A HN 0.617 nan 8.150 nan 0.000 0.475 149 F N -0.205 120.043 119.950 0.498 0.000 2.639 149 F HA 0.508 5.036 4.527 0.001 0.000 0.320 149 F C -1.820 174.204 175.800 0.373 0.000 1.128 149 F CA -1.662 56.539 58.000 0.335 0.000 1.037 149 F CB 1.252 40.378 39.000 0.210 0.000 1.288 149 F HN 0.154 nan 8.300 nan 0.000 0.463 150 F N 2.757 122.536 119.950 -0.285 0.000 2.631 150 F HA 0.694 5.221 4.527 0.001 0.000 0.308 150 F C -1.589 173.954 175.800 -0.428 0.000 1.097 150 F CA -0.980 56.857 58.000 -0.272 0.000 0.952 150 F CB 1.795 40.671 39.000 -0.206 0.000 1.307 150 F HN 0.568 nan 8.300 nan 0.000 0.450 151 Q N 2.011 121.707 119.800 -0.172 0.000 2.285 151 Q HA 0.569 4.910 4.340 0.001 0.000 0.269 151 Q C -2.205 173.735 176.000 -0.099 0.000 1.030 151 Q CA -0.591 55.120 55.803 -0.153 0.000 0.788 151 Q CB 1.975 30.686 28.738 -0.044 0.000 1.266 151 Q HN 0.700 nan 8.270 nan 0.000 0.438 152 F N 2.627 122.639 119.950 0.103 0.000 2.397 152 F HA 0.514 5.042 4.527 0.001 0.000 0.331 152 F C -0.482 175.431 175.800 0.189 0.000 1.090 152 F CA -0.551 57.539 58.000 0.150 0.000 1.065 152 F CB 1.085 40.151 39.000 0.111 0.000 1.184 152 F HN 0.502 nan 8.300 nan 0.000 0.499 153 Y N 1.350 121.792 120.300 0.237 0.000 2.504 153 Y HA 0.696 5.246 4.550 0.001 0.000 0.344 153 Y C -1.873 174.096 175.900 0.115 0.000 1.023 153 Y CA -1.214 56.965 58.100 0.132 0.000 1.020 153 Y CB 1.496 40.008 38.460 0.086 0.000 1.282 153 Y HN 0.363 nan 8.280 nan 0.000 0.454 154 V N 6.188 125.948 119.914 -0.255 0.000 2.513 154 V HA 0.872 4.993 4.120 0.001 0.000 0.299 154 V C 0.074 175.930 176.094 -0.398 0.000 1.035 154 V CA 0.309 62.489 62.300 -0.200 0.000 0.889 154 V CB 0.663 32.406 31.823 -0.134 0.000 0.988 154 V HN 1.055 nan 8.190 nan 0.000 0.440 155 A N 2.915 125.660 122.820 -0.124 0.000 2.834 155 A HA 0.440 4.760 4.320 0.001 0.000 0.205 155 A C 0.188 177.760 177.584 -0.019 0.000 1.761 155 A CA -0.191 51.809 52.037 -0.060 0.000 1.709 155 A CB 0.177 19.261 19.000 0.139 0.000 1.488 155 A HN 0.632 nan 8.150 nan 0.000 0.457 156 D N 1.364 121.777 120.400 0.022 0.000 2.619 156 D HA 0.388 5.029 4.640 0.001 0.000 0.224 156 D C 0.705 177.012 176.300 0.012 0.000 1.133 156 D CA 1.099 55.107 54.000 0.013 0.000 1.017 156 D CB -0.374 40.441 40.800 0.025 0.000 1.077 156 D HN 0.965 nan 8.370 nan 0.000 0.503 157 G N 2.288 111.087 108.800 -0.002 0.000 2.283 157 G HA2 -0.326 3.635 3.960 0.001 0.000 0.280 157 G HA3 -0.326 3.635 3.960 0.001 0.000 0.280 157 G C 0.214 175.121 174.900 0.012 0.000 1.029 157 G CA 0.279 45.379 45.100 -0.001 0.000 0.840 157 G HN 0.402 nan 8.290 nan 0.000 0.505 158 K N -0.713 119.701 120.400 0.023 0.000 2.507 158 K HA 0.502 4.823 4.320 0.001 0.000 0.252 158 K C -0.699 175.945 176.600 0.075 0.000 0.943 158 K CA -1.096 55.219 56.287 0.047 0.000 0.808 158 K CB 2.164 34.702 32.500 0.064 0.000 1.142 158 K HN 0.085 nan 8.250 nan 0.000 0.426 159 L N 2.365 123.636 121.223 0.081 0.000 2.278 159 L HA 0.276 4.617 4.340 0.001 0.000 0.287 159 L C -0.607 176.381 176.870 0.197 0.000 1.072 159 L CA 0.513 55.435 54.840 0.136 0.000 0.819 159 L CB 1.124 43.250 42.059 0.112 0.000 1.176 159 L HN 0.480 nan 8.230 nan 0.000 0.435 160 S N 3.596 119.460 115.700 0.273 0.000 2.621 160 S HA 0.677 5.148 4.470 0.001 0.000 0.302 160 S C -1.177 173.606 174.600 0.306 0.000 1.093 160 S CA -0.567 57.796 58.200 0.272 0.000 1.017 160 S CB 1.533 64.882 63.200 0.248 0.000 1.077 160 S HN 0.810 nan 8.310 nan 0.000 0.517 161 C N 2.231 121.674 119.300 0.240 0.000 2.609 161 C HA 0.671 5.132 4.460 0.001 0.000 0.313 161 C C -1.130 173.914 174.990 0.089 0.000 1.175 161 C CA -0.366 58.729 59.018 0.128 0.000 1.434 161 C CB 1.194 29.020 27.740 0.142 0.000 2.005 161 C HN 0.951 nan 8.230 nan 0.000 0.471 162 Q N 3.671 123.460 119.800 -0.019 0.000 2.330 162 Q HA 0.687 5.027 4.340 0.001 0.000 0.269 162 Q C -1.648 174.327 176.000 -0.040 0.000 1.022 162 Q CA -0.610 55.139 55.803 -0.089 0.000 0.796 162 Q CB 1.762 30.449 28.738 -0.085 0.000 1.271 162 Q HN 0.790 nan 8.270 nan 0.000 0.450 163 L N 4.366 125.514 121.223 -0.125 0.000 2.307 163 L HA 0.427 4.768 4.340 0.001 0.000 0.284 163 L C -1.780 174.999 176.870 -0.152 0.000 1.023 163 L CA -0.450 54.341 54.840 -0.081 0.000 0.810 163 L CB 1.154 43.090 42.059 -0.205 0.000 1.231 163 L HN 0.681 nan 8.230 nan 0.000 0.423 164 Y N 4.246 124.530 120.300 -0.026 0.000 2.425 164 Y HA 0.377 4.928 4.550 0.001 0.000 0.347 164 Y C -0.138 175.729 175.900 -0.054 0.000 0.976 164 Y CA -0.022 58.016 58.100 -0.105 0.000 1.190 164 Y CB 0.714 39.174 38.460 -0.000 0.000 1.136 164 Y HN 0.735 nan 8.280 nan 0.000 0.517 165 Q N 5.971 125.373 119.800 -0.663 0.000 2.368 165 Q HA 0.240 4.580 4.340 0.001 0.000 0.256 165 Q C 0.911 176.684 176.000 -0.377 0.000 0.980 165 Q CA -0.650 55.000 55.803 -0.255 0.000 0.887 165 Q CB 0.800 29.514 28.738 -0.039 0.000 1.221 165 Q HN 0.921 nan 8.270 nan 0.000 0.458 166 R N 1.513 121.998 120.500 -0.025 0.000 2.092 166 R HA 0.058 4.399 4.340 0.001 0.000 0.231 166 R C 0.369 176.744 176.300 0.126 0.000 1.119 166 R CA 1.022 57.170 56.100 0.080 0.000 0.970 166 R CB 0.126 30.517 30.300 0.151 0.000 0.864 166 R HN 0.307 nan 8.270 nan 0.000 0.440 167 S N -0.943 114.879 115.700 0.204 0.000 2.557 167 S HA 0.529 5.000 4.470 0.001 0.000 0.291 167 S C -1.634 173.140 174.600 0.290 0.000 1.116 167 S CA -0.804 57.568 58.200 0.286 0.000 0.992 167 S CB 1.740 65.142 63.200 0.336 0.000 1.028 167 S HN 0.392 nan 8.310 nan 0.000 0.484 168 C N 4.806 124.227 119.300 0.202 0.000 2.432 168 C HA 0.505 4.966 4.460 0.001 0.000 0.334 168 C C -0.752 174.000 174.990 -0.396 0.000 1.155 168 C CA -0.729 58.335 59.018 0.077 0.000 1.335 168 C CB 0.558 28.485 27.740 0.312 0.000 1.964 168 C HN 0.946 nan 8.230 nan 0.000 0.444 169 D N 4.619 124.915 120.400 -0.174 0.000 2.416 169 D HA 0.097 4.738 4.640 0.001 0.000 0.240 169 D C 1.303 177.635 176.300 0.054 0.000 1.250 169 D CA 0.263 54.229 54.000 -0.056 0.000 0.967 169 D CB 1.023 42.022 40.800 0.331 0.000 1.059 169 D HN 0.511 nan 8.370 nan 0.000 0.512 170 V N 4.275 124.175 119.914 -0.023 0.000 2.278 170 V HA -0.289 3.832 4.120 0.001 0.000 0.251 170 V C 2.080 178.272 176.094 0.163 0.000 1.062 170 V CA 1.611 63.915 62.300 0.006 0.000 1.038 170 V CB -0.744 31.029 31.823 -0.084 0.000 0.646 170 V HN 0.529 nan 8.190 nan 0.000 0.447 171 F N -0.911 119.111 119.950 0.119 0.000 2.163 171 F HA -0.068 4.460 4.527 0.001 0.000 0.297 171 F C 1.933 177.800 175.800 0.111 0.000 1.094 171 F CA 1.601 59.675 58.000 0.124 0.000 1.290 171 F CB 0.046 39.056 39.000 0.016 0.000 1.017 171 F HN 0.049 nan 8.300 nan 0.000 0.483 172 L N -0.923 120.394 121.223 0.157 0.000 2.349 172 L HA 0.342 4.683 4.340 0.001 0.000 0.200 172 L C 2.439 179.410 176.870 0.168 0.000 1.064 172 L CA 1.579 56.487 54.840 0.114 0.000 0.821 172 L CB -1.144 41.051 42.059 0.226 0.000 1.027 172 L HN 0.135 nan 8.230 nan 0.000 0.476 173 G N -0.976 107.933 108.800 0.181 0.000 2.408 173 G HA2 -0.161 3.800 3.960 0.001 0.000 0.213 173 G HA3 -0.161 3.800 3.960 0.001 0.000 0.213 173 G C 1.495 176.506 174.900 0.184 0.000 1.177 173 G CA 0.608 45.819 45.100 0.184 0.000 0.802 173 G HN 0.250 nan 8.290 nan 0.000 0.533 174 L N 1.685 122.966 121.223 0.096 0.000 2.079 174 L HA 0.062 4.402 4.340 0.001 0.000 0.210 174 L C 0.005 176.798 176.870 -0.129 0.000 1.081 174 L CA 1.697 56.524 54.840 -0.021 0.000 0.752 174 L CB -0.913 41.102 42.059 -0.074 0.000 0.896 174 L HN 0.084 nan 8.230 nan 0.000 0.433 175 P HA -0.194 nan 4.420 nan 0.000 0.216 175 P C 1.335 178.344 177.300 -0.484 0.000 1.150 175 P CA 1.772 64.560 63.100 -0.520 0.000 0.843 175 P CB -0.097 31.204 31.700 -0.664 0.000 0.787 176 F N -1.118 118.728 119.950 -0.173 0.000 2.270 176 F HA -0.012 4.516 4.527 0.002 0.000 0.295 176 F C 1.985 177.729 175.800 -0.092 0.000 1.087 176 F CA 1.135 59.065 58.000 -0.117 0.000 1.365 176 F CB -1.207 37.754 39.000 -0.066 0.000 1.056 176 F HN -0.095 nan 8.300 nan 0.000 0.506 177 N N 0.778 119.549 118.700 0.118 0.000 2.188 177 N HA -0.133 4.608 4.740 0.001 0.000 0.184 177 N C 1.933 177.497 175.510 0.090 0.000 1.018 177 N CA 1.368 54.477 53.050 0.098 0.000 0.858 177 N CB -0.279 38.294 38.487 0.142 0.000 0.989 177 N HN 0.390 nan 8.380 nan 0.000 0.426 178 I N -1.237 119.302 120.570 -0.052 0.000 2.406 178 I HA 0.092 4.263 4.170 0.001 0.000 0.249 178 I C 2.196 178.079 176.117 -0.390 0.000 1.122 178 I CA 0.792 62.017 61.300 -0.126 0.000 1.431 178 I CB -0.176 37.699 38.000 -0.208 0.000 1.087 178 I HN -0.059 nan 8.210 nan 0.000 0.424 179 A N 0.658 123.259 122.820 -0.366 0.000 1.902 179 A HA -0.195 4.126 4.320 0.001 0.000 0.217 179 A C 2.522 180.001 177.584 -0.174 0.000 1.181 179 A CA 2.034 53.864 52.037 -0.344 0.000 0.623 179 A CB -1.188 17.676 19.000 -0.226 0.000 0.818 179 A HN 0.566 nan 8.150 nan 0.000 0.443 180 S N -1.554 114.060 115.700 -0.145 0.000 2.353 180 S HA -0.216 4.254 4.470 0.001 0.000 0.222 180 S C 1.926 176.310 174.600 -0.359 0.000 1.035 180 S CA 1.886 59.979 58.200 -0.178 0.000 1.025 180 S CB -0.554 62.579 63.200 -0.112 0.000 0.902 180 S HN 0.607 nan 8.310 nan 0.000 0.440 181 Y N 1.460 121.532 120.300 -0.380 0.000 2.242 181 Y HA 0.068 4.619 4.550 0.001 0.000 0.291 181 Y C 2.723 178.228 175.900 -0.658 0.000 1.137 181 Y CA 0.939 58.690 58.100 -0.582 0.000 1.181 181 Y CB -0.726 37.229 38.460 -0.841 0.000 0.989 181 Y HN 0.381 nan 8.280 nan 0.000 0.527 182 A N -0.533 121.904 122.820 -0.639 0.000 1.972 182 A HA -0.170 4.151 4.320 0.001 0.000 0.219 182 A C 2.116 179.771 177.584 0.118 0.000 1.169 182 A CA 1.458 53.296 52.037 -0.332 0.000 0.635 182 A CB -0.883 17.797 19.000 -0.533 0.000 0.810 182 A HN 0.425 nan 8.150 nan 0.000 0.446 183 L N -0.996 120.266 121.223 0.066 0.000 2.072 183 L HA -0.024 4.316 4.340 0.001 0.000 0.205 183 L C 2.164 179.002 176.870 -0.054 0.000 1.079 183 L CA 1.606 56.449 54.840 0.005 0.000 0.752 183 L CB -0.565 41.367 42.059 -0.213 0.000 0.906 183 L HN 0.342 nan 8.230 nan 0.000 0.436 184 L N -1.302 119.863 121.223 -0.098 0.000 2.191 184 L HA -0.125 4.216 4.340 0.001 0.000 0.212 184 L C 2.196 179.111 176.870 0.076 0.000 1.103 184 L CA 1.490 56.306 54.840 -0.040 0.000 0.769 184 L CB -0.453 41.559 42.059 -0.078 0.000 0.908 184 L HN 0.110 nan 8.230 nan 0.000 0.438 185 V N -1.193 118.783 119.914 0.103 0.000 2.719 185 V HA -0.230 3.891 4.120 0.001 0.000 0.252 185 V C 2.212 178.331 176.094 0.042 0.000 1.065 185 V CA 1.561 63.944 62.300 0.138 0.000 1.086 185 V CB -0.886 31.004 31.823 0.110 0.000 0.700 185 V HN 0.529 nan 8.190 nan 0.000 0.467 186 H N -0.875 118.225 119.070 0.050 0.000 2.403 186 H HA 0.045 4.601 4.556 0.001 0.000 0.298 186 H C 2.248 177.590 175.328 0.022 0.000 1.059 186 H CA 1.475 57.553 56.048 0.050 0.000 1.363 186 H CB -0.212 29.580 29.762 0.051 0.000 1.410 186 H HN 0.294 nan 8.280 nan 0.000 0.528 187 M N -0.496 119.143 119.600 0.064 0.000 2.077 187 M HA -0.161 4.320 4.480 0.001 0.000 0.261 187 M C 2.010 178.315 176.300 0.008 0.000 1.070 187 M CA 1.563 56.810 55.300 -0.088 0.000 1.125 187 M CB -0.123 32.289 32.600 -0.313 0.000 1.339 187 M HN 0.247 nan 8.290 nan 0.000 0.409 188 M N -0.140 119.455 119.600 -0.009 0.000 2.159 188 M HA -0.126 4.355 4.480 0.001 0.000 0.263 188 M C 2.495 178.775 176.300 -0.032 0.000 1.063 188 M CA 1.624 56.891 55.300 -0.055 0.000 1.110 188 M CB -0.900 31.611 32.600 -0.149 0.000 1.374 188 M HN 0.385 nan 8.290 nan 0.000 0.411 189 A N 0.186 123.009 122.820 0.004 0.000 1.877 189 A HA -0.250 4.071 4.320 0.001 0.000 0.216 189 A C 2.064 179.668 177.584 0.033 0.000 1.186 189 A CA 2.003 54.046 52.037 0.010 0.000 0.620 189 A CB -0.931 18.071 19.000 0.004 0.000 0.822 189 A HN 0.580 nan 8.150 nan 0.000 0.443 190 Q N -1.069 118.776 119.800 0.075 0.000 2.077 190 Q HA -0.263 4.077 4.340 0.001 0.000 0.206 190 Q C 2.177 178.220 176.000 0.072 0.000 0.989 190 Q CA 1.902 57.762 55.803 0.096 0.000 0.853 190 Q CB -0.163 28.678 28.738 0.172 0.000 0.907 190 Q HN 0.628 nan 8.270 nan 0.000 0.418 191 Q N -0.669 119.176 119.800 0.076 0.000 2.170 191 Q HA -0.125 4.216 4.340 0.001 0.000 0.203 191 Q C 1.794 177.794 176.000 -0.000 0.000 0.976 191 Q CA 1.163 56.987 55.803 0.037 0.000 0.858 191 Q CB -0.198 28.556 28.738 0.027 0.000 0.907 191 Q HN 0.460 nan 8.270 nan 0.000 0.433 192 C N 1.005 120.298 119.300 -0.012 0.000 2.693 192 C HA 0.107 4.568 4.460 0.001 0.000 0.286 192 C C 0.194 175.176 174.990 -0.012 0.000 1.277 192 C CA -0.727 58.276 59.018 -0.024 0.000 1.705 192 C CB -0.750 26.962 27.740 -0.048 0.000 1.879 192 C HN 0.475 nan 8.230 nan 0.000 0.607 193 D N 1.067 121.468 120.400 0.001 0.000 2.737 193 D HA -0.166 4.474 4.640 0.001 0.000 0.233 193 D C -0.177 176.125 176.300 0.003 0.000 1.155 193 D CA 0.852 54.855 54.000 0.005 0.000 0.667 193 D CB -0.770 40.030 40.800 0.000 0.000 1.060 193 D HN 0.499 nan 8.370 nan 0.000 0.427 194 L N 0.205 121.430 121.223 0.003 0.000 2.344 194 L HA 0.313 4.654 4.340 0.001 0.000 0.272 194 L C 1.070 177.948 176.870 0.013 0.000 1.035 194 L CA -0.825 54.018 54.840 0.004 0.000 0.807 194 L CB 1.305 43.363 42.059 -0.002 0.000 1.237 194 L HN -0.222 nan 8.230 nan 0.000 0.442 195 E N 0.925 121.135 120.200 0.016 0.000 2.314 195 E HA 0.262 4.613 4.350 0.001 0.000 0.262 195 E C -0.701 175.904 176.600 0.009 0.000 1.093 195 E CA -0.532 55.880 56.400 0.018 0.000 0.908 195 E CB 1.805 31.520 29.700 0.026 0.000 1.091 195 E HN 0.322 nan 8.360 nan 0.000 0.425 196 V N -0.327 119.578 119.914 -0.016 0.000 2.488 196 V HA 0.578 4.699 4.120 0.001 0.000 0.277 196 V C 0.764 176.869 176.094 0.019 0.000 1.046 196 V CA 0.032 62.302 62.300 -0.050 0.000 0.986 196 V CB 0.705 32.397 31.823 -0.218 0.000 0.989 196 V HN 0.654 nan 8.190 nan 0.000 0.475 197 G N 3.753 112.589 108.800 0.060 0.000 3.372 197 G HA2 0.281 4.242 3.960 0.001 0.000 0.178 197 G HA3 0.281 4.242 3.960 0.001 0.000 0.178 197 G C -0.343 174.626 174.900 0.114 0.000 1.817 197 G CA -0.276 44.882 45.100 0.097 0.000 0.996 197 G HN 0.733 nan 8.290 nan 0.000 0.559 198 D N -0.356 120.128 120.400 0.140 0.000 2.248 198 D HA 0.403 5.044 4.640 0.001 0.000 0.246 198 D C -1.538 174.905 176.300 0.238 0.000 1.027 198 D CA -0.256 53.838 54.000 0.158 0.000 0.853 198 D CB 2.515 43.367 40.800 0.087 0.000 1.243 198 D HN 0.059 nan 8.370 nan 0.000 0.462 199 F N 2.431 122.464 119.950 0.140 0.000 2.375 199 F HA 0.307 4.835 4.527 0.001 0.000 0.361 199 F C -0.955 174.983 175.800 0.230 0.000 1.117 199 F CA -0.804 57.289 58.000 0.155 0.000 1.037 199 F CB 0.896 39.976 39.000 0.134 0.000 1.192 199 F HN -0.028 nan 8.300 nan 0.000 0.452 200 V N 7.067 126.717 119.914 -0.439 0.000 2.348 200 V HA 0.064 4.185 4.120 0.001 0.000 0.270 200 V C -0.724 175.000 176.094 -0.618 0.000 1.037 200 V CA -0.621 61.437 62.300 -0.404 0.000 0.872 200 V CB 0.479 32.161 31.823 -0.235 0.000 1.002 200 V HN 0.823 nan 8.190 nan 0.000 0.464 201 W N 4.951 125.885 121.300 -0.609 0.000 2.361 201 W HA 0.592 5.253 4.660 0.001 0.000 0.309 201 W C 0.038 176.415 176.519 -0.237 0.000 1.122 201 W CA -0.033 57.055 57.345 -0.428 0.000 1.208 201 W CB 1.365 30.719 29.460 -0.177 0.000 1.246 201 W HN 0.530 nan 8.180 nan 0.000 0.490 202 T N 4.928 118.904 114.554 -0.962 0.000 2.841 202 T HA 0.645 4.996 4.350 0.001 0.000 0.283 202 T C -0.144 173.599 174.700 -1.594 0.000 1.000 202 T CA -0.519 61.004 62.100 -0.962 0.000 0.977 202 T CB 1.435 69.989 68.868 -0.524 0.000 0.979 202 T HN 0.579 nan 8.240 nan 0.000 0.446 203 G N 0.602 108.590 108.800 -1.354 0.000 2.448 203 G HA2 0.607 4.568 3.960 0.001 0.000 0.324 203 G HA3 0.607 4.568 3.960 0.001 0.000 0.324 203 G C 0.506 175.018 174.900 -0.647 0.000 1.203 203 G CA -0.552 43.911 45.100 -1.062 0.000 0.954 203 G HN 0.807 nan 8.290 nan 0.000 0.480 204 G N -0.149 108.361 108.800 -0.484 0.000 2.542 204 G HA2 0.124 4.085 3.960 0.001 0.000 0.211 204 G HA3 0.124 4.085 3.960 0.001 0.000 0.211 204 G C 0.012 174.989 174.900 0.129 0.000 1.702 204 G CA 0.101 45.063 45.100 -0.229 0.000 0.935 204 G HN 0.552 nan 8.290 nan 0.000 0.509 205 D N 1.521 122.113 120.400 0.321 0.000 2.374 205 D HA 0.282 4.923 4.640 0.001 0.000 0.240 205 D C -0.512 175.984 176.300 0.326 0.000 1.229 205 D CA 0.175 54.389 54.000 0.356 0.000 0.895 205 D CB 0.185 41.162 40.800 0.295 0.000 1.046 205 D HN -0.050 nan 8.370 nan 0.000 0.498 206 T N 5.479 120.181 114.554 0.246 0.000 2.743 206 T HA 0.293 4.644 4.350 0.001 0.000 0.292 206 T C -0.055 174.730 174.700 0.140 0.000 0.972 206 T CA -0.627 61.575 62.100 0.169 0.000 0.967 206 T CB 0.710 69.683 68.868 0.175 0.000 0.926 206 T HN 0.430 nan 8.240 nan 0.000 0.459 207 H N 1.691 120.781 119.070 0.033 0.000 2.980 207 H HA 0.667 5.224 4.556 0.001 0.000 0.367 207 H C -1.944 173.358 175.328 -0.044 0.000 1.206 207 H CA -1.340 54.680 56.048 -0.047 0.000 1.126 207 H CB 1.203 30.875 29.762 -0.149 0.000 1.838 207 H HN 0.286 nan 8.280 nan 0.000 0.552 208 L N 2.233 123.494 121.223 0.064 0.000 2.333 208 L HA 0.323 4.663 4.340 0.001 0.000 0.280 208 L C -0.990 175.897 176.870 0.028 0.000 1.004 208 L CA -0.713 54.184 54.840 0.094 0.000 0.820 208 L CB 0.752 42.849 42.059 0.064 0.000 1.247 208 L HN 0.556 nan 8.230 nan 0.000 0.416 209 Y N 1.891 122.244 120.300 0.089 0.000 2.379 209 Y HA 0.055 4.606 4.550 0.002 0.000 0.337 209 Y C 1.867 177.691 175.900 -0.126 0.000 1.238 209 Y CA 0.501 58.546 58.100 -0.092 0.000 1.405 209 Y CB 0.899 39.152 38.460 -0.346 0.000 1.310 209 Y HN 0.704 nan 8.280 nan 0.000 0.569 210 S N 0.877 116.624 115.700 0.078 0.000 2.419 210 S HA -0.190 4.280 4.470 0.001 0.000 0.235 210 S C 1.123 175.736 174.600 0.021 0.000 1.019 210 S CA 1.445 59.669 58.200 0.040 0.000 0.982 210 S CB -0.394 62.832 63.200 0.043 0.000 0.789 210 S HN 0.751 nan 8.310 nan 0.000 0.490 211 N N 0.508 119.198 118.700 -0.017 0.000 2.346 211 N HA 0.037 4.777 4.740 0.001 0.000 0.225 211 N C 0.198 175.753 175.510 0.074 0.000 1.144 211 N CA 0.131 53.182 53.050 0.002 0.000 0.837 211 N CB -0.673 37.811 38.487 -0.004 0.000 1.069 211 N HN 0.542 nan 8.380 nan 0.000 0.487 212 H N -1.016 118.040 119.070 -0.024 0.000 2.986 212 H HA 0.290 4.846 4.556 0.001 0.000 0.267 212 H C 1.223 176.412 175.328 -0.232 0.000 1.072 212 H CA -0.418 55.514 56.048 -0.193 0.000 1.202 212 H CB 0.592 30.250 29.762 -0.173 0.000 1.535 212 H HN 0.022 nan 8.280 nan 0.000 0.522 213 M N 0.792 120.402 119.600 0.016 0.000 2.149 213 M HA -0.163 4.318 4.480 0.001 0.000 0.261 213 M C 1.228 177.576 176.300 0.079 0.000 1.064 213 M CA 1.339 56.660 55.300 0.035 0.000 1.102 213 M CB -0.516 32.139 32.600 0.092 0.000 1.369 213 M HN 0.379 nan 8.290 nan 0.000 0.408 214 D N -0.009 120.415 120.400 0.041 0.000 2.084 214 D HA -0.173 4.467 4.640 0.001 0.000 0.194 214 D C 2.008 178.300 176.300 -0.013 0.000 0.990 214 D CA 1.291 55.318 54.000 0.046 0.000 0.826 214 D CB -0.168 40.642 40.800 0.017 0.000 0.971 214 D HN 0.362 nan 8.370 nan 0.000 0.453 215 Q N 0.572 120.288 119.800 -0.140 0.000 2.045 215 Q HA -0.138 4.203 4.340 0.001 0.000 0.206 215 Q C 2.320 178.191 176.000 -0.214 0.000 0.991 215 Q CA 1.753 57.400 55.803 -0.260 0.000 0.851 215 Q CB -0.869 27.447 28.738 -0.704 0.000 0.911 215 Q HN 0.188 nan 8.270 nan 0.000 0.418 216 T N 0.100 114.458 114.554 -0.327 0.000 2.665 216 T HA -0.188 4.163 4.350 0.001 0.000 0.268 216 T C 1.412 176.001 174.700 -0.184 0.000 1.035 216 T CA 1.610 63.602 62.100 -0.179 0.000 1.151 216 T CB -0.346 68.372 68.868 -0.251 0.000 0.862 216 T HN 0.367 nan 8.240 nan 0.000 0.438 217 H N -0.070 118.990 119.070 -0.017 0.000 2.524 217 H HA 0.135 4.692 4.556 0.001 0.000 0.282 217 H C 2.085 177.413 175.328 -0.000 0.000 1.016 217 H CA 0.597 56.641 56.048 -0.005 0.000 1.270 217 H CB -0.117 29.637 29.762 -0.012 0.000 1.394 217 H HN 0.209 nan 8.280 nan 0.000 0.568 218 L N 0.854 122.126 121.223 0.083 0.000 2.084 218 L HA -0.051 4.290 4.340 0.001 0.000 0.202 218 L C 2.513 179.406 176.870 0.037 0.000 1.074 218 L CA 1.518 56.391 54.840 0.055 0.000 0.757 218 L CB -0.718 41.369 42.059 0.047 0.000 0.918 218 L HN 0.050 nan 8.230 nan 0.000 0.444 219 Q N -0.844 119.000 119.800 0.073 0.000 2.112 219 Q HA -0.252 4.089 4.340 0.001 0.000 0.206 219 Q C 2.106 178.120 176.000 0.024 0.000 0.987 219 Q CA 2.058 57.905 55.803 0.073 0.000 0.858 219 Q CB -0.253 28.611 28.738 0.211 0.000 0.905 219 Q HN 0.445 nan 8.270 nan 0.000 0.420 220 L N 0.534 121.774 121.223 0.028 0.000 2.456 220 L HA -0.063 4.278 4.340 0.001 0.000 0.224 220 L C 1.829 178.704 176.870 0.008 0.000 1.148 220 L CA 1.641 56.487 54.840 0.011 0.000 0.825 220 L CB -0.223 41.827 42.059 -0.015 0.000 0.937 220 L HN 0.269 nan 8.230 nan 0.000 0.450 221 S N -1.593 114.107 115.700 0.000 0.000 2.597 221 S HA 0.196 4.667 4.470 0.001 0.000 0.224 221 S C 0.620 175.186 174.600 -0.057 0.000 0.955 221 S CA -0.567 57.628 58.200 -0.008 0.000 0.933 221 S CB -0.195 63.010 63.200 0.008 0.000 0.788 221 S HN 0.267 nan 8.310 nan 0.000 0.488 222 R N 1.668 122.098 120.500 -0.116 0.000 2.393 222 R HA 0.421 4.762 4.340 0.001 0.000 0.310 222 R C -0.470 175.762 176.300 -0.113 0.000 0.968 222 R CA -0.460 55.479 56.100 -0.268 0.000 0.867 222 R CB 1.046 30.961 30.300 -0.643 0.000 1.124 222 R HN 0.318 nan 8.270 nan 0.000 0.450 223 E N 3.862 124.059 120.200 -0.005 0.000 2.331 223 E HA 0.230 4.581 4.350 0.001 0.000 0.272 223 E C -2.170 174.525 176.600 0.158 0.000 1.036 223 E CA -1.870 54.572 56.400 0.071 0.000 0.864 223 E CB 1.255 30.998 29.700 0.073 0.000 1.035 223 E HN 0.196 nan 8.360 nan 0.000 0.408 224 P HA 0.084 nan 4.420 nan 0.000 0.268 224 P C -0.615 176.749 177.300 0.107 0.000 1.205 224 P CA 0.178 63.358 63.100 0.133 0.000 0.771 224 P CB 0.605 32.364 31.700 0.097 0.000 0.858 225 R N 3.240 123.788 120.500 0.079 0.000 2.553 225 R HA 0.467 4.807 4.340 0.001 0.000 0.263 225 R C -2.005 174.318 176.300 0.037 0.000 1.066 225 R CA -1.642 54.470 56.100 0.021 0.000 1.135 225 R CB -0.700 29.565 30.300 -0.059 0.000 1.148 225 R HN 0.353 nan 8.270 nan 0.000 0.558 226 P HA -0.025 nan 4.420 nan 0.000 0.265 226 P C -0.946 176.390 177.300 0.061 0.000 1.193 226 P CA -0.238 62.887 63.100 0.042 0.000 0.765 226 P CB 0.421 32.140 31.700 0.032 0.000 0.823 227 L N 6.808 128.070 121.223 0.064 0.000 2.534 227 L HA 0.155 4.496 4.340 0.001 0.000 0.271 227 L C -1.607 175.310 176.870 0.079 0.000 1.178 227 L CA -1.217 53.664 54.840 0.067 0.000 0.907 227 L CB -0.639 41.454 42.059 0.056 0.000 1.164 227 L HN 0.361 nan 8.230 nan 0.000 0.482 228 P HA 0.065 nan 4.420 nan 0.000 0.274 228 P C -1.124 176.220 177.300 0.072 0.000 1.264 228 P CA -0.298 62.856 63.100 0.089 0.000 0.795 228 P CB 0.591 32.333 31.700 0.070 0.000 1.064 229 K N 0.377 120.793 120.400 0.028 0.000 2.270 229 K HA 0.482 4.803 4.320 0.001 0.000 0.255 229 K C -0.408 176.135 176.600 -0.095 0.000 0.936 229 K CA -0.856 55.436 56.287 0.008 0.000 0.809 229 K CB 1.613 34.118 32.500 0.009 0.000 1.131 229 K HN 0.468 nan 8.250 nan 0.000 0.427 230 L N 4.221 125.353 121.223 -0.153 0.000 2.282 230 L HA 0.424 4.764 4.340 0.001 0.000 0.288 230 L C -0.816 175.948 176.870 -0.176 0.000 1.033 230 L CA -0.794 53.845 54.840 -0.335 0.000 0.807 230 L CB 0.709 42.349 42.059 -0.698 0.000 1.209 230 L HN 0.433 nan 8.230 nan 0.000 0.423 231 I N 6.348 126.833 120.570 -0.141 0.000 2.382 231 I HA 0.313 4.484 4.170 0.001 0.000 0.285 231 I C -0.052 176.026 176.117 -0.065 0.000 1.007 231 I CA -0.518 60.737 61.300 -0.075 0.000 1.142 231 I CB 1.481 39.442 38.000 -0.065 0.000 1.289 231 I HN 0.443 nan 8.210 nan 0.000 0.453 232 I N 6.500 127.050 120.570 -0.033 0.000 2.312 232 I HA 0.222 4.393 4.170 0.001 0.000 0.291 232 I C 1.290 177.355 176.117 -0.086 0.000 1.031 232 I CA -0.086 61.170 61.300 -0.072 0.000 1.293 232 I CB 0.697 38.709 38.000 0.019 0.000 1.403 232 I HN 0.429 nan 8.210 nan 0.000 0.484 233 K N 5.247 125.564 120.400 -0.137 0.000 2.487 233 K HA 0.164 4.485 4.320 0.001 0.000 0.192 233 K C 0.509 177.044 176.600 -0.108 0.000 1.027 233 K CA 0.224 56.446 56.287 -0.109 0.000 1.054 233 K CB 0.214 32.644 32.500 -0.116 0.000 0.824 233 K HN 0.471 nan 8.250 nan 0.000 0.510 234 R N 1.062 121.484 120.500 -0.131 0.000 2.536 234 R HA 0.140 4.481 4.340 0.001 0.000 0.269 234 R C -1.752 174.453 176.300 -0.158 0.000 1.113 234 R CA -0.592 55.421 56.100 -0.144 0.000 0.948 234 R CB 1.251 31.441 30.300 -0.184 0.000 1.237 234 R HN -0.182 nan 8.270 nan 0.000 0.441 235 K N 5.678 125.998 120.400 -0.134 0.000 2.257 235 K HA 0.339 4.660 4.320 0.001 0.000 0.270 235 K C -2.253 174.210 176.600 -0.229 0.000 1.098 235 K CA -1.804 54.402 56.287 -0.135 0.000 0.943 235 K CB 1.003 33.467 32.500 -0.059 0.000 1.316 235 K HN 0.357 nan 8.250 nan 0.000 0.447 236 P HA 0.017 nan 4.420 nan 0.000 0.271 236 P C 0.345 177.510 177.300 -0.225 0.000 1.233 236 P CA -0.300 62.563 63.100 -0.395 0.000 0.789 236 P CB 0.687 31.965 31.700 -0.703 0.000 0.951 237 E N -0.325 119.793 120.200 -0.136 0.000 2.204 237 E HA -0.052 4.299 4.350 0.001 0.000 0.194 237 E C 0.697 177.275 176.600 -0.037 0.000 0.989 237 E CA 1.064 57.424 56.400 -0.066 0.000 0.824 237 E CB -0.094 29.588 29.700 -0.031 0.000 0.756 237 E HN 0.563 nan 8.360 nan 0.000 0.477 238 S N -1.364 114.310 115.700 -0.043 0.000 2.607 238 S HA 0.274 4.744 4.470 0.001 0.000 0.273 238 S C 0.616 175.189 174.600 -0.044 0.000 1.148 238 S CA -0.755 57.438 58.200 -0.013 0.000 0.833 238 S CB 0.961 64.222 63.200 0.101 0.000 1.130 238 S HN -0.088 nan 8.310 nan 0.000 0.470 239 I N 0.674 121.175 120.570 -0.115 0.000 2.399 239 I HA -0.021 4.150 4.170 0.001 0.000 0.254 239 I C 1.141 177.196 176.117 -0.102 0.000 1.146 239 I CA 1.579 62.829 61.300 -0.083 0.000 1.412 239 I CB -0.488 37.272 38.000 -0.400 0.000 1.076 239 I HN 0.700 nan 8.210 nan 0.000 0.432 240 F N -0.005 120.068 119.950 0.206 0.000 2.661 240 F HA 0.021 4.549 4.527 0.002 0.000 0.298 240 F C 1.560 177.457 175.800 0.161 0.000 1.137 240 F CA 0.494 58.601 58.000 0.177 0.000 1.454 240 F CB -0.724 38.346 39.000 0.116 0.000 1.103 240 F HN 0.084 nan 8.300 nan 0.000 0.577 241 D N -1.546 118.977 120.400 0.207 0.000 2.336 241 D HA 0.011 4.652 4.640 0.001 0.000 0.228 241 D C -0.475 175.828 176.300 0.005 0.000 1.120 241 D CA 0.194 54.242 54.000 0.080 0.000 0.839 241 D CB -0.428 40.355 40.800 -0.028 0.000 0.932 241 D HN 0.124 nan 8.370 nan 0.000 0.509 242 Y N 0.971 121.327 120.300 0.093 0.000 2.316 242 Y HA 0.333 4.884 4.550 0.001 0.000 0.331 242 Y C 1.091 177.076 175.900 0.141 0.000 1.083 242 Y CA -0.436 57.712 58.100 0.079 0.000 1.206 242 Y CB 0.760 39.328 38.460 0.180 0.000 1.195 242 Y HN -0.308 nan 8.280 nan 0.000 0.497 243 R N 2.300 122.932 120.500 0.220 0.000 2.643 243 R HA 0.225 4.565 4.340 0.001 0.000 0.272 243 R C 0.645 177.122 176.300 0.295 0.000 0.995 243 R CA -0.805 55.442 56.100 0.245 0.000 1.032 243 R CB 0.725 31.116 30.300 0.152 0.000 1.126 243 R HN 0.727 nan 8.270 nan 0.000 0.505 244 F N 2.610 122.679 119.950 0.199 0.000 2.120 244 F HA -0.222 4.306 4.527 0.002 0.000 0.300 244 F C 1.847 177.740 175.800 0.155 0.000 1.095 244 F CA 1.916 60.025 58.000 0.181 0.000 1.249 244 F CB 0.143 39.214 39.000 0.118 0.000 0.995 244 F HN 0.575 nan 8.300 nan 0.000 0.480 245 E N -0.598 119.598 120.200 -0.007 0.000 2.511 245 E HA -0.116 4.235 4.350 0.001 0.000 0.196 245 E C 1.037 177.503 176.600 -0.222 0.000 1.066 245 E CA 0.740 57.048 56.400 -0.153 0.000 0.871 245 E CB -0.752 28.953 29.700 0.009 0.000 0.863 245 E HN 0.499 nan 8.360 nan 0.000 0.520 246 D N 0.567 120.767 120.400 -0.332 0.000 2.269 246 D HA -0.033 4.608 4.640 0.001 0.000 0.208 246 D C -0.150 175.793 176.300 -0.594 0.000 0.963 246 D CA 0.578 54.282 54.000 -0.493 0.000 0.864 246 D CB -0.075 40.338 40.800 -0.644 0.000 0.936 246 D HN 0.173 nan 8.370 nan 0.000 0.505 247 F N 1.013 120.839 119.950 -0.207 0.000 2.405 247 F HA 0.367 4.895 4.527 0.001 0.000 0.355 247 F C 0.619 176.225 175.800 -0.322 0.000 1.121 247 F CA -0.971 56.860 58.000 -0.281 0.000 1.112 247 F CB 1.211 39.999 39.000 -0.353 0.000 1.126 247 F HN -0.370 nan 8.300 nan 0.000 0.481 248 E N 3.148 123.284 120.200 -0.106 0.000 2.187 248 E HA 0.535 4.886 4.350 0.001 0.000 0.268 248 E C -1.549 174.957 176.600 -0.158 0.000 0.896 248 E CA -0.761 55.560 56.400 -0.132 0.000 0.766 248 E CB 1.606 31.243 29.700 -0.104 0.000 1.142 248 E HN 0.548 nan 8.360 nan 0.000 0.408 249 I N 3.631 124.104 120.570 -0.162 0.000 2.321 249 I HA 0.333 4.504 4.170 0.001 0.000 0.291 249 I C -0.766 175.304 176.117 -0.078 0.000 0.998 249 I CA -0.127 61.063 61.300 -0.182 0.000 1.227 249 I CB 0.718 38.574 38.000 -0.240 0.000 1.368 249 I HN 0.416 nan 8.210 nan 0.000 0.466 250 E N 4.871 125.037 120.200 -0.057 0.000 2.221 250 E HA 0.464 4.815 4.350 0.001 0.000 0.268 250 E C 0.530 177.149 176.600 0.031 0.000 0.933 250 E CA 0.008 56.404 56.400 -0.008 0.000 0.809 250 E CB 1.670 31.361 29.700 -0.016 0.000 1.190 250 E HN 0.865 nan 8.360 nan 0.000 0.406 251 G N 1.970 110.796 108.800 0.044 0.000 2.179 251 G HA2 -0.318 3.643 3.960 0.001 0.000 0.257 251 G HA3 -0.318 3.643 3.960 0.001 0.000 0.257 251 G C -0.250 174.721 174.900 0.118 0.000 1.010 251 G CA 0.617 45.751 45.100 0.057 0.000 0.736 251 G HN 0.421 nan 8.290 nan 0.000 0.513 252 Y N 1.138 121.415 120.300 -0.038 0.000 2.404 252 Y HA 0.523 5.074 4.550 0.001 0.000 0.344 252 Y C -0.069 175.799 175.900 -0.054 0.000 0.995 252 Y CA -1.560 56.512 58.100 -0.047 0.000 1.201 252 Y CB 1.257 39.684 38.460 -0.053 0.000 1.151 252 Y HN 0.184 nan 8.280 nan 0.000 0.517 253 D N 8.772 128.967 120.400 -0.341 0.000 2.405 253 D HA 0.321 4.961 4.640 0.001 0.000 0.264 253 D C -3.078 172.943 176.300 -0.465 0.000 1.240 253 D CA -1.595 52.178 54.000 -0.377 0.000 0.893 253 D CB 1.061 41.748 40.800 -0.189 0.000 1.198 253 D HN 0.234 nan 8.370 nan 0.000 0.514 254 P HA 0.233 nan 4.420 nan 0.000 0.282 254 P C -0.102 177.027 177.300 -0.285 0.000 1.259 254 P CA -0.465 62.366 63.100 -0.450 0.000 0.826 254 P CB 1.169 32.542 31.700 -0.545 0.000 1.064 255 H N 0.367 119.360 119.070 -0.129 0.000 2.801 255 H HA 0.106 4.662 4.556 0.001 0.000 0.377 255 H C -1.725 173.559 175.328 -0.072 0.000 1.304 255 H CA -0.454 55.548 56.048 -0.076 0.000 1.451 255 H CB -0.765 28.975 29.762 -0.037 0.000 1.474 255 H HN 0.288 nan 8.280 nan 0.000 0.620 256 P HA -0.013 nan 4.420 nan 0.000 0.266 256 P C 0.234 177.559 177.300 0.041 0.000 1.195 256 P CA 0.071 63.195 63.100 0.041 0.000 0.768 256 P CB 0.309 32.039 31.700 0.050 0.000 0.838 257 G N 2.599 111.415 108.800 0.027 0.000 2.559 257 G HA2 0.262 4.222 3.960 0.001 0.000 0.235 257 G HA3 0.262 4.222 3.960 0.001 0.000 0.235 257 G C -0.460 174.486 174.900 0.077 0.000 1.266 257 G CA -0.312 44.811 45.100 0.039 0.000 0.847 257 G HN 0.438 nan 8.290 nan 0.000 0.583 258 I N 1.831 122.466 120.570 0.108 0.000 2.410 258 I HA 0.266 4.436 4.170 0.001 0.000 0.286 258 I C -0.076 176.164 176.117 0.206 0.000 1.009 258 I CA -1.007 60.395 61.300 0.170 0.000 1.111 258 I CB 1.919 40.084 38.000 0.275 0.000 1.262 258 I HN 0.203 nan 8.210 nan 0.000 0.443 259 K N 4.349 124.841 120.400 0.153 0.000 2.090 259 K HA 0.878 5.199 4.320 0.001 0.000 0.250 259 K C -0.488 176.200 176.600 0.147 0.000 1.004 259 K CA -0.557 55.820 56.287 0.149 0.000 0.919 259 K CB 2.022 34.582 32.500 0.099 0.000 1.045 259 K HN 0.757 nan 8.250 nan 0.000 0.471 260 A N 1.886 124.791 122.820 0.141 0.000 2.582 260 A HA 0.445 4.766 4.320 0.001 0.000 0.297 260 A C -2.739 174.943 177.584 0.163 0.000 1.059 260 A CA -1.175 50.927 52.037 0.108 0.000 0.705 260 A CB 1.008 19.971 19.000 -0.062 0.000 1.279 260 A HN 0.500 nan 8.150 nan 0.000 0.404 261 P HA 0.332 nan 4.420 nan 0.000 0.271 261 P C -0.344 177.062 177.300 0.175 0.000 1.216 261 P CA 0.018 63.204 63.100 0.143 0.000 0.776 261 P CB 0.837 32.586 31.700 0.081 0.000 0.881 262 V N 2.819 122.782 119.914 0.081 0.000 2.455 262 V HA 0.261 4.382 4.120 0.001 0.000 0.273 262 V C 1.052 177.109 176.094 -0.062 0.000 1.045 262 V CA -0.546 61.780 62.300 0.043 0.000 0.976 262 V CB 0.283 32.132 31.823 0.043 0.000 0.993 262 V HN 0.759 nan 8.190 nan 0.000 0.475 263 A N 6.480 129.150 122.820 -0.250 0.000 2.488 263 A HA 0.520 4.841 4.320 0.001 0.000 0.249 263 A C 0.182 177.739 177.584 -0.045 0.000 1.083 263 A CA -0.382 51.482 52.037 -0.289 0.000 0.768 263 A CB -0.235 18.296 19.000 -0.783 0.000 1.017 263 A HN 0.814 nan 8.150 nan 0.000 0.496 264 I N 0.000 120.577 120.570 0.012 0.000 2.984 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I CA 0.000 61.352 61.300 0.086 0.000 1.566 264 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494