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 1dq4_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPXXXXXXP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVX XXXXXXXSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 D N 0.930 121.322 120.400 -0.015 0.000 2.360 2 D HA 0.434 5.096 4.640 0.037 0.000 0.242 2 D C -0.158 176.144 176.300 0.003 0.000 1.184 2 D CA 0.601 54.591 54.000 -0.017 0.000 0.930 2 D CB 0.659 41.426 40.800 -0.054 0.000 1.161 2 D HN 0.374 nan 8.370 nan 0.000 0.447 3 T N 1.807 116.374 114.554 0.020 0.000 2.738 3 T HA 0.344 4.716 4.350 0.037 0.000 0.298 3 T C 0.099 174.821 174.700 0.037 0.000 0.962 3 T CA -0.514 61.614 62.100 0.048 0.000 0.972 3 T CB 0.266 69.175 68.868 0.068 0.000 0.928 3 T HN 0.108 nan 8.240 nan 0.000 0.474 4 I N 4.077 124.671 120.570 0.041 0.000 2.433 4 I HA 0.462 4.654 4.170 0.037 0.000 0.292 4 I C -0.280 175.904 176.117 0.111 0.000 1.001 4 I CA -0.938 60.373 61.300 0.018 0.000 1.119 4 I CB 1.785 39.655 38.000 -0.218 0.000 1.289 4 I HN 0.277 nan 8.210 nan 0.000 0.438 5 V N 5.387 125.365 119.914 0.105 0.000 2.444 5 V HA 0.850 4.992 4.120 0.037 0.000 0.294 5 V C 0.047 176.231 176.094 0.149 0.000 1.022 5 V CA -0.383 62.005 62.300 0.147 0.000 0.850 5 V CB 1.684 33.585 31.823 0.129 0.000 0.992 5 V HN 0.936 nan 8.190 nan 0.000 0.426 6 A N 4.273 127.214 122.820 0.201 0.000 2.566 6 A HA 0.933 5.275 4.320 0.037 0.000 0.292 6 A C -1.402 176.325 177.584 0.240 0.000 1.112 6 A CA -0.606 51.556 52.037 0.209 0.000 0.707 6 A CB 2.369 21.475 19.000 0.176 0.000 1.302 6 A HN 0.630 nan 8.150 nan 0.000 0.409 7 V N 2.343 122.416 119.914 0.264 0.000 2.340 7 V HA 0.342 4.485 4.120 0.037 0.000 0.277 7 V C -0.533 175.653 176.094 0.153 0.000 1.017 7 V CA -0.374 62.063 62.300 0.229 0.000 0.820 7 V CB 0.666 32.668 31.823 0.298 0.000 1.028 7 V HN 0.999 nan 8.190 nan 0.000 0.436 8 E N 5.246 125.505 120.200 0.098 0.000 2.283 8 E HA 0.756 5.128 4.350 0.037 0.000 0.267 8 E C -0.885 175.665 176.600 -0.084 0.000 1.045 8 E CA -0.768 55.650 56.400 0.029 0.000 0.884 8 E CB 1.652 31.393 29.700 0.069 0.000 1.106 8 E HN 0.479 nan 8.360 nan 0.000 0.408 9 L N 2.539 123.664 121.223 -0.164 0.000 2.417 9 L HA 0.394 4.757 4.340 0.037 0.000 0.259 9 L C -1.083 175.763 176.870 -0.040 0.000 1.023 9 L CA -0.898 53.742 54.840 -0.334 0.000 0.901 9 L CB 0.487 42.099 42.059 -0.746 0.000 1.227 9 L HN 0.651 nan 8.230 nan 0.000 0.454 10 D N 0.336 120.716 120.400 -0.034 0.000 2.433 10 D HA 0.347 5.009 4.640 0.037 0.000 0.236 10 D C 0.360 176.687 176.300 0.046 0.000 1.026 10 D CA -0.548 53.496 54.000 0.073 0.000 0.884 10 D CB 2.290 43.184 40.800 0.158 0.000 1.384 10 D HN 0.306 nan 8.370 nan 0.000 0.477 11 T N -2.178 112.382 114.554 0.010 0.000 3.182 11 T HA 0.173 4.545 4.350 0.037 0.000 0.277 11 T C -0.046 174.559 174.700 -0.158 0.000 1.013 11 T CA -0.462 61.591 62.100 -0.079 0.000 0.900 11 T CB -0.979 67.795 68.868 -0.157 0.000 1.098 11 T HN 0.293 nan 8.240 nan 0.000 0.543 12 Y N 4.246 124.537 120.300 -0.014 0.000 2.537 12 Y HA 0.350 4.923 4.550 0.037 0.000 0.339 12 Y C -1.327 174.584 175.900 0.019 0.000 1.066 12 Y CA -2.097 56.002 58.100 -0.000 0.000 1.357 12 Y CB 0.309 38.776 38.460 0.013 0.000 1.175 12 Y HN 0.222 nan 8.280 nan 0.000 0.525 21 S N -0.266 115.208 115.700 -0.376 0.000 2.667 21 S HA 0.422 4.915 4.470 0.037 0.000 0.251 21 S C -0.349 174.276 174.600 0.041 0.000 1.075 21 S CA -0.334 57.810 58.200 -0.093 0.000 1.130 21 S CB -1.210 62.016 63.200 0.043 0.000 0.795 21 S HN 0.430 nan 8.310 nan 0.000 0.462 22 Y N -3.003 117.375 120.300 0.131 0.000 2.677 22 Y HA 0.605 5.177 4.550 0.036 0.000 0.334 22 Y C -3.666 172.372 175.900 0.229 0.000 1.196 22 Y CA -3.246 54.934 58.100 0.133 0.000 1.059 22 Y CB -0.282 38.239 38.460 0.102 0.000 1.315 22 Y HN -0.212 nan 8.280 nan 0.000 0.455 23 P HA 0.213 nan 4.420 nan 0.000 0.268 23 P C -0.837 176.798 177.300 0.558 0.000 1.204 23 P CA 0.663 63.947 63.100 0.306 0.000 0.768 23 P CB 0.257 32.006 31.700 0.082 0.000 0.842 24 H N 1.376 120.737 119.070 0.485 0.000 2.960 24 H HA 0.556 5.135 4.556 0.038 0.000 0.323 24 H C -1.521 173.995 175.328 0.314 0.000 1.326 24 H CA -1.054 55.260 56.048 0.444 0.000 1.124 24 H CB 1.114 31.067 29.762 0.319 0.000 1.853 24 H HN 0.304 nan 8.280 nan 0.000 0.536 25 I N 0.895 121.651 120.570 0.311 0.000 2.406 25 I HA 0.637 4.829 4.170 0.037 0.000 0.290 25 I C -0.703 175.532 176.117 0.197 0.000 0.999 25 I CA -0.401 60.934 61.300 0.058 0.000 1.124 25 I CB 1.448 39.398 38.000 -0.084 0.000 1.289 25 I HN 0.843 nan 8.210 nan 0.000 0.441 26 G N 7.238 116.135 108.800 0.162 0.000 2.619 26 G HA2 0.598 4.581 3.960 0.037 0.000 0.296 26 G HA3 0.598 4.581 3.960 0.037 0.000 0.296 26 G C -1.433 173.530 174.900 0.107 0.000 1.334 26 G CA -0.615 44.581 45.100 0.159 0.000 0.934 26 G HN 0.545 nan 8.290 nan 0.000 0.476 27 I N 1.709 122.316 120.570 0.062 0.000 2.307 27 I HA 0.231 4.423 4.170 0.037 0.000 0.289 27 I C -0.972 175.151 176.117 0.011 0.000 1.021 27 I CA -0.679 60.662 61.300 0.068 0.000 1.224 27 I CB 1.554 39.595 38.000 0.069 0.000 1.376 27 I HN 0.223 nan 8.210 nan 0.000 0.470 28 D N 7.924 128.382 120.400 0.096 0.000 2.303 28 D HA 0.386 5.048 4.640 0.037 0.000 0.236 28 D C -0.207 176.186 176.300 0.154 0.000 1.068 28 D CA -0.199 53.859 54.000 0.096 0.000 0.830 28 D CB 2.175 43.099 40.800 0.207 0.000 1.109 28 D HN 0.177 nan 8.370 nan 0.000 0.496 29 I N 2.754 123.388 120.570 0.107 0.000 2.412 29 I HA 0.127 4.319 4.170 0.037 0.000 0.279 29 I C 0.893 177.103 176.117 0.155 0.000 1.063 29 I CA -0.337 61.059 61.300 0.161 0.000 1.193 29 I CB 0.296 38.413 38.000 0.195 0.000 1.370 29 I HN 0.460 nan 8.210 nan 0.000 0.479 30 K N 1.283 121.817 120.400 0.223 0.000 3.529 30 K HA -0.191 4.151 4.320 0.037 0.000 0.313 30 K C 0.399 177.144 176.600 0.243 0.000 1.316 30 K CA 1.052 57.487 56.287 0.245 0.000 0.988 30 K CB -0.816 31.774 32.500 0.150 0.000 1.252 30 K HN 0.566 nan 8.250 nan 0.000 0.438 31 S N -0.400 115.353 115.700 0.088 0.000 2.540 31 S HA 0.375 4.867 4.470 0.037 0.000 0.275 31 S C 0.406 174.547 174.600 -0.766 0.000 1.123 31 S CA -0.337 57.696 58.200 -0.278 0.000 0.907 31 S CB 2.363 65.469 63.200 -0.157 0.000 1.081 31 S HN 0.088 nan 8.310 nan 0.000 0.476 32 V N 4.499 123.631 119.914 -1.303 0.000 2.759 32 V HA 0.122 4.264 4.120 0.037 0.000 0.256 32 V C 0.884 176.709 176.094 -0.449 0.000 1.080 32 V CA 1.406 63.014 62.300 -1.154 0.000 1.101 32 V CB -0.469 30.821 31.823 -0.889 0.000 0.698 32 V HN 0.747 nan 8.190 nan 0.000 0.477 33 R N 1.715 122.014 120.500 -0.335 0.000 2.441 33 R HA 0.241 4.603 4.340 0.037 0.000 0.300 33 R C 0.515 176.717 176.300 -0.163 0.000 1.284 33 R CA -0.028 55.955 56.100 -0.194 0.000 1.069 33 R CB 0.139 30.346 30.300 -0.154 0.000 1.087 33 R HN 0.366 nan 8.270 nan 0.000 0.519 34 S N 2.599 118.222 115.700 -0.129 0.000 2.571 34 S HA -0.070 4.422 4.470 0.037 0.000 0.298 34 S C 1.195 175.696 174.600 -0.165 0.000 1.280 34 S CA 0.006 58.138 58.200 -0.112 0.000 1.052 34 S CB 0.573 63.742 63.200 -0.053 0.000 0.799 34 S HN 0.484 nan 8.310 nan 0.000 0.501 35 K N 0.957 121.199 120.400 -0.263 0.000 2.365 35 K HA 0.148 4.490 4.320 0.037 0.000 0.197 35 K C 0.369 176.722 176.600 -0.411 0.000 1.042 35 K CA 0.669 56.700 56.287 -0.427 0.000 0.987 35 K CB -0.001 31.970 32.500 -0.882 0.000 0.779 35 K HN 0.544 nan 8.250 nan 0.000 0.484 36 K N 0.203 120.431 120.400 -0.287 0.000 2.583 36 K HA 0.138 4.480 4.320 0.037 0.000 0.260 36 K C -1.279 175.299 176.600 -0.037 0.000 0.931 36 K CA -0.245 55.965 56.287 -0.128 0.000 0.849 36 K CB 1.213 33.663 32.500 -0.084 0.000 1.347 36 K HN 0.010 nan 8.250 nan 0.000 0.425 37 T N -0.039 114.520 114.554 0.008 0.000 2.831 37 T HA 0.971 5.343 4.350 0.037 0.000 0.287 37 T C -0.935 173.839 174.700 0.123 0.000 1.070 37 T CA -0.647 61.495 62.100 0.069 0.000 1.010 37 T CB 1.747 70.598 68.868 -0.029 0.000 1.264 37 T HN 0.844 nan 8.240 nan 0.000 0.532 38 A N 0.594 123.536 122.820 0.203 0.000 2.589 38 A HA 0.685 5.028 4.320 0.037 0.000 0.296 38 A C -0.728 177.047 177.584 0.318 0.000 1.062 38 A CA -1.004 51.160 52.037 0.211 0.000 0.686 38 A CB 1.387 20.483 19.000 0.161 0.000 1.282 38 A HN 1.030 nan 8.150 nan 0.000 0.404 39 K N 0.966 121.515 120.400 0.248 0.000 2.447 39 K HA 0.181 4.523 4.320 0.037 0.000 0.281 39 K C -1.153 175.654 176.600 0.346 0.000 1.031 39 K CA 0.199 56.627 56.287 0.235 0.000 1.019 39 K CB 0.377 32.856 32.500 -0.035 0.000 0.918 39 K HN 0.625 nan 8.250 nan 0.000 0.476 40 W N 5.105 126.517 121.300 0.187 0.000 2.600 40 W HA 0.325 5.004 4.660 0.031 0.000 0.325 40 W C -1.211 175.396 176.519 0.148 0.000 1.034 40 W CA -1.146 56.299 57.345 0.166 0.000 1.226 40 W CB 0.969 30.532 29.460 0.172 0.000 1.379 40 W HN 0.495 nan 8.180 nan 0.000 0.466 41 N N 6.322 124.944 118.700 -0.131 0.000 3.034 41 N HA 0.053 4.815 4.740 0.037 0.000 0.265 41 N C 0.271 175.373 175.510 -0.680 0.000 1.166 41 N CA -0.211 52.653 53.050 -0.309 0.000 1.081 41 N CB 0.160 38.585 38.487 -0.103 0.000 1.378 41 N HN 0.335 nan 8.380 nan 0.000 0.520 42 M N 1.437 120.357 119.600 -1.133 0.000 2.501 42 M HA -0.077 4.425 4.480 0.037 0.000 0.363 42 M C -0.329 175.602 176.300 -0.616 0.000 1.708 42 M CA 0.769 55.340 55.300 -1.215 0.000 1.078 42 M CB -0.517 31.467 32.600 -1.027 0.000 2.107 42 M HN 0.369 nan 8.290 nan 0.000 0.466 43 Q N 4.225 123.636 119.800 -0.648 0.000 2.421 43 Q HA 0.209 4.571 4.340 0.037 0.000 0.242 43 Q C -0.150 175.630 176.000 -0.366 0.000 1.024 43 Q CA -0.423 54.987 55.803 -0.655 0.000 0.891 43 Q CB 0.656 28.709 28.738 -1.142 0.000 1.222 43 Q HN 0.564 nan 8.270 nan 0.000 0.483 44 N N 1.233 119.798 118.700 -0.225 0.000 2.412 44 N HA -0.049 4.713 4.740 0.037 0.000 0.258 44 N C 0.935 176.393 175.510 -0.086 0.000 1.236 44 N CA 1.808 54.792 53.050 -0.110 0.000 0.882 44 N CB 0.829 39.261 38.487 -0.090 0.000 1.066 44 N HN 0.895 nan 8.380 nan 0.000 0.465 45 G N 3.303 112.088 108.800 -0.026 0.000 2.417 45 G HA2 -0.258 3.724 3.960 0.037 0.000 0.233 45 G HA3 -0.258 3.724 3.960 0.037 0.000 0.233 45 G C -0.007 174.890 174.900 -0.006 0.000 1.103 45 G CA 0.159 45.252 45.100 -0.012 0.000 0.647 45 G HN 0.610 nan 8.290 nan 0.000 0.512 46 K N 0.905 121.279 120.400 -0.043 0.000 2.258 46 K HA 0.513 4.855 4.320 0.037 0.000 0.264 46 K C 0.370 177.042 176.600 0.119 0.000 1.007 46 K CA -0.319 55.966 56.287 -0.002 0.000 0.941 46 K CB 1.862 34.286 32.500 -0.128 0.000 0.966 46 K HN 0.211 nan 8.250 nan 0.000 0.480 47 V N 1.726 121.693 119.914 0.088 0.000 2.461 47 V HA 0.305 4.447 4.120 0.037 0.000 0.275 47 V C 0.851 176.827 176.094 -0.196 0.000 1.047 47 V CA -0.434 61.835 62.300 -0.051 0.000 0.955 47 V CB 1.110 32.905 31.823 -0.048 0.000 0.988 47 V HN 0.882 nan 8.190 nan 0.000 0.471 48 G N 2.966 111.255 108.800 -0.852 0.000 2.471 48 G HA2 0.660 4.642 3.960 0.037 0.000 0.332 48 G HA3 0.660 4.642 3.960 0.037 0.000 0.332 48 G C -0.716 173.574 174.900 -1.017 0.000 1.176 48 G CA -0.452 43.794 45.100 -1.423 0.000 0.949 48 G HN 0.569 nan 8.290 nan 0.000 0.488 49 T N 0.144 114.356 114.554 -0.570 0.000 2.879 49 T HA 0.629 5.001 4.350 0.037 0.000 0.290 49 T C -0.150 174.299 174.700 -0.419 0.000 0.993 49 T CA -0.092 61.774 62.100 -0.390 0.000 0.975 49 T CB 1.490 70.144 68.868 -0.357 0.000 0.981 49 T HN 0.890 nan 8.240 nan 0.000 0.439 50 A N 3.130 125.567 122.820 -0.638 0.000 2.305 50 A HA 0.704 5.046 4.320 0.037 0.000 0.322 50 A C -0.704 176.535 177.584 -0.575 0.000 1.187 50 A CA -0.654 50.972 52.037 -0.685 0.000 0.825 50 A CB 0.549 18.859 19.000 -1.151 0.000 1.164 50 A HN 0.877 nan 8.150 nan 0.000 0.498 51 H N 2.500 121.486 119.070 -0.141 0.000 2.762 51 H HA 0.409 4.986 4.556 0.036 0.000 0.310 51 H C -1.158 174.160 175.328 -0.016 0.000 1.004 51 H CA -0.172 55.844 56.048 -0.053 0.000 1.267 51 H CB 1.097 30.837 29.762 -0.036 0.000 1.437 51 H HN 0.529 nan 8.280 nan 0.000 0.498 52 I N 5.437 126.077 120.570 0.117 0.000 2.377 52 I HA 0.351 4.543 4.170 0.037 0.000 0.293 52 I C 0.392 176.591 176.117 0.137 0.000 0.987 52 I CA -0.592 60.789 61.300 0.134 0.000 1.185 52 I CB 1.417 39.486 38.000 0.115 0.000 1.341 52 I HN 0.413 nan 8.210 nan 0.000 0.455 53 I N 3.361 123.975 120.570 0.074 0.000 2.969 53 I HA 0.682 4.874 4.170 0.037 0.000 0.307 53 I C -1.697 174.296 176.117 -0.206 0.000 1.149 53 I CA -1.026 60.220 61.300 -0.090 0.000 1.008 53 I CB 2.513 40.466 38.000 -0.079 0.000 1.232 53 I HN 0.618 nan 8.210 nan 0.000 0.435 54 Y N 3.403 123.321 120.300 -0.637 0.000 2.565 54 Y HA 0.528 5.100 4.550 0.036 0.000 0.330 54 Y C -2.061 173.575 175.900 -0.439 0.000 1.150 54 Y CA -0.640 57.104 58.100 -0.594 0.000 1.055 54 Y CB 1.903 39.807 38.460 -0.928 0.000 1.337 54 Y HN 0.955 nan 8.280 nan 0.000 0.457 55 N N 0.773 118.882 118.700 -0.985 0.000 2.324 55 N HA 0.278 5.040 4.740 0.037 0.000 0.285 55 N C -0.352 174.699 175.510 -0.765 0.000 1.076 55 N CA -0.195 52.491 53.050 -0.607 0.000 0.864 55 N CB 1.870 40.157 38.487 -0.333 0.000 1.632 55 N HN 0.527 nan 8.380 nan 0.000 0.478 56 S N 0.684 116.184 115.700 -0.333 0.000 2.419 56 S HA -0.160 4.332 4.470 0.037 0.000 0.235 56 S C 1.393 175.887 174.600 -0.176 0.000 1.019 56 S CA 1.182 59.282 58.200 -0.166 0.000 0.982 56 S CB -0.575 62.635 63.200 0.018 0.000 0.789 56 S HN 0.382 nan 8.310 nan 0.000 0.490 57 V N 2.676 122.481 119.914 -0.182 0.000 2.270 57 V HA -0.135 4.008 4.120 0.037 0.000 0.245 57 V C 2.358 178.356 176.094 -0.159 0.000 1.043 57 V CA 2.173 64.389 62.300 -0.140 0.000 1.014 57 V CB -0.753 30.998 31.823 -0.120 0.000 0.645 57 V HN 0.446 nan 8.190 nan 0.000 0.447 58 D N -0.461 119.809 120.400 -0.216 0.000 2.277 58 D HA -0.024 4.638 4.640 0.037 0.000 0.208 58 D C 1.008 177.181 176.300 -0.211 0.000 0.962 58 D CA 0.268 54.150 54.000 -0.197 0.000 0.865 58 D CB -0.241 40.438 40.800 -0.201 0.000 0.939 58 D HN 0.446 nan 8.370 nan 0.000 0.510 59 K N 0.197 120.412 120.400 -0.309 0.000 3.311 59 K HA -0.261 4.081 4.320 0.037 0.000 0.270 59 K C 0.074 176.606 176.600 -0.113 0.000 0.927 59 K CA 0.284 56.451 56.287 -0.199 0.000 0.706 59 K CB -1.190 31.270 32.500 -0.067 0.000 1.418 59 K HN 0.121 nan 8.250 nan 0.000 0.459 60 R N 1.212 121.596 120.500 -0.194 0.000 2.500 60 R HA 0.325 4.687 4.340 0.037 0.000 0.299 60 R C -1.362 174.971 176.300 0.056 0.000 1.038 60 R CA -0.867 55.203 56.100 -0.050 0.000 0.903 60 R CB 0.912 31.164 30.300 -0.081 0.000 1.177 60 R HN 0.144 nan 8.270 nan 0.000 0.455 61 L N 3.235 124.607 121.223 0.248 0.000 2.305 61 L HA 0.575 4.938 4.340 0.037 0.000 0.281 61 L C -1.135 175.861 176.870 0.210 0.000 1.085 61 L CA 0.620 55.653 54.840 0.321 0.000 0.813 61 L CB 1.588 43.889 42.059 0.403 0.000 1.157 61 L HN 0.755 nan 8.230 nan 0.000 0.436 62 S N 3.616 119.409 115.700 0.155 0.000 2.541 62 S HA 0.949 5.441 4.470 0.037 0.000 0.280 62 S C -0.896 173.777 174.600 0.121 0.000 1.112 62 S CA -0.425 57.846 58.200 0.119 0.000 0.925 62 S CB 1.786 65.022 63.200 0.060 0.000 1.067 62 S HN 0.952 nan 8.310 nan 0.000 0.479 63 A N 1.663 124.550 122.820 0.111 0.000 2.454 63 A HA 0.929 5.271 4.320 0.037 0.000 0.302 63 A C -1.415 176.208 177.584 0.064 0.000 1.079 63 A CA -0.790 51.303 52.037 0.093 0.000 0.731 63 A CB 1.418 20.474 19.000 0.094 0.000 1.299 63 A HN 0.720 nan 8.150 nan 0.000 0.413 64 V N 1.295 121.242 119.914 0.055 0.000 2.655 64 V HA 0.460 4.602 4.120 0.037 0.000 0.301 64 V C -0.856 175.237 176.094 -0.002 0.000 1.082 64 V CA -0.529 61.804 62.300 0.055 0.000 0.899 64 V CB 1.568 33.456 31.823 0.108 0.000 1.014 64 V HN 0.736 nan 8.190 nan 0.000 0.429 65 V N 4.048 123.935 119.914 -0.044 0.000 2.459 65 V HA 0.841 4.983 4.120 0.037 0.000 0.295 65 V C 0.118 176.209 176.094 -0.005 0.000 1.029 65 V CA -0.200 62.036 62.300 -0.108 0.000 0.874 65 V CB 1.969 33.628 31.823 -0.273 0.000 0.985 65 V HN 1.062 nan 8.190 nan 0.000 0.438 66 S N 3.926 119.576 115.700 -0.084 0.000 2.627 66 S HA 0.857 5.349 4.470 0.037 0.000 0.283 66 S C -1.527 172.946 174.600 -0.211 0.000 1.127 66 S CA -0.789 57.395 58.200 -0.026 0.000 0.863 66 S CB 1.913 65.138 63.200 0.041 0.000 1.121 66 S HN 0.398 nan 8.310 nan 0.000 0.479 67 Y N -0.017 120.319 120.300 0.061 0.000 2.536 67 Y HA 0.619 5.186 4.550 0.029 0.000 0.347 67 Y C -2.631 173.273 175.900 0.007 0.000 1.000 67 Y CA -2.178 55.927 58.100 0.007 0.000 1.051 67 Y CB 1.584 40.056 38.460 0.019 0.000 1.259 67 Y HN 0.488 nan 8.280 nan 0.000 0.468 68 P HA 0.072 nan 4.420 nan 0.000 0.268 68 P C -0.057 177.294 177.300 0.084 0.000 1.205 68 P CA 0.388 63.543 63.100 0.091 0.000 0.771 68 P CB 0.404 32.143 31.700 0.065 0.000 0.858 69 N N -0.443 118.295 118.700 0.063 0.000 2.713 69 N HA -0.229 4.533 4.740 0.037 0.000 0.251 69 N C -0.212 175.331 175.510 0.056 0.000 1.117 69 N CA 1.310 54.389 53.050 0.047 0.000 0.770 69 N CB -1.191 37.315 38.487 0.031 0.000 1.137 69 N HN 0.515 nan 8.380 nan 0.000 0.566 70 A N -0.811 122.063 122.820 0.091 0.000 3.184 70 A HA 0.575 4.917 4.320 0.037 0.000 0.206 70 A C 0.039 177.692 177.584 0.116 0.000 1.262 70 A CA 0.043 52.143 52.037 0.106 0.000 0.891 70 A CB 0.385 19.483 19.000 0.164 0.000 1.526 70 A HN 0.346 nan 8.150 nan 0.000 0.508 71 D N -0.393 120.093 120.400 0.144 0.000 2.433 71 D HA 0.477 5.140 4.640 0.037 0.000 0.255 71 D C -0.786 175.621 176.300 0.179 0.000 1.226 71 D CA -0.046 54.040 54.000 0.144 0.000 1.015 71 D CB 0.919 41.807 40.800 0.147 0.000 1.091 71 D HN 0.184 nan 8.370 nan 0.000 0.527 72 S N -0.988 114.808 115.700 0.161 0.000 2.706 72 S HA 0.542 5.034 4.470 0.037 0.000 0.270 72 S C -0.815 173.874 174.600 0.150 0.000 1.163 72 S CA -0.887 57.404 58.200 0.152 0.000 1.042 72 S CB 1.321 64.585 63.200 0.107 0.000 1.079 72 S HN 0.767 nan 8.310 nan 0.000 0.474 73 A N 2.779 125.708 122.820 0.182 0.000 2.289 73 A HA 0.768 5.110 4.320 0.037 0.000 0.298 73 A C 0.460 178.100 177.584 0.093 0.000 1.208 73 A CA -0.467 51.666 52.037 0.161 0.000 0.845 73 A CB 0.163 19.303 19.000 0.234 0.000 1.125 73 A HN 0.761 nan 8.150 nan 0.000 0.517 74 T N -0.750 113.857 114.554 0.089 0.000 2.876 74 T HA 0.654 5.027 4.350 0.037 0.000 0.289 74 T C -0.959 173.790 174.700 0.082 0.000 1.014 74 T CA -0.739 61.405 62.100 0.073 0.000 0.986 74 T CB 1.439 70.346 68.868 0.065 0.000 1.021 74 T HN 1.558 nan 8.240 nan 0.000 0.458 75 V N 2.115 122.080 119.914 0.085 0.000 2.711 75 V HA 0.703 4.845 4.120 0.037 0.000 0.304 75 V C -1.005 175.162 176.094 0.122 0.000 1.097 75 V CA -0.273 62.088 62.300 0.102 0.000 0.906 75 V CB 2.112 33.997 31.823 0.104 0.000 1.015 75 V HN 1.234 nan 8.190 nan 0.000 0.427 76 S N 5.602 121.383 115.700 0.135 0.000 2.648 76 S HA 0.860 5.352 4.470 0.037 0.000 0.305 76 S C -1.642 173.114 174.600 0.260 0.000 1.094 76 S CA -0.515 57.782 58.200 0.162 0.000 0.983 76 S CB 1.939 65.202 63.200 0.105 0.000 1.101 76 S HN 0.905 nan 8.310 nan 0.000 0.514 77 Y N 1.214 121.566 120.300 0.087 0.000 2.313 77 Y HA 0.227 4.799 4.550 0.036 0.000 0.320 77 Y C -1.756 174.203 175.900 0.098 0.000 1.171 77 Y CA -1.107 57.047 58.100 0.089 0.000 1.093 77 Y CB 0.864 39.386 38.460 0.104 0.000 1.224 77 Y HN 0.588 nan 8.280 nan 0.000 0.421 78 D N 5.280 125.480 120.400 -0.332 0.000 2.363 78 D HA 0.323 4.985 4.640 0.037 0.000 0.263 78 D C -0.721 175.292 176.300 -0.479 0.000 1.258 78 D CA 0.840 54.660 54.000 -0.300 0.000 0.907 78 D CB 1.528 42.198 40.800 -0.217 0.000 1.107 78 D HN 0.320 nan 8.370 nan 0.000 0.495 79 V N 2.475 122.286 119.914 -0.172 0.000 2.891 79 V HA 0.155 4.298 4.120 0.037 0.000 0.304 79 V C -1.668 174.500 176.094 0.122 0.000 1.171 79 V CA -0.889 61.369 62.300 -0.069 0.000 0.943 79 V CB 2.721 34.565 31.823 0.035 0.000 1.037 79 V HN 0.288 nan 8.190 nan 0.000 0.427 80 D N 4.875 125.319 120.400 0.073 0.000 2.467 80 D HA 0.351 5.013 4.640 0.037 0.000 0.220 80 D C 1.139 177.479 176.300 0.067 0.000 1.103 80 D CA -0.162 53.897 54.000 0.098 0.000 0.886 80 D CB 1.063 41.867 40.800 0.007 0.000 1.025 80 D HN 0.539 nan 8.370 nan 0.000 0.514 81 L N 2.269 123.546 121.223 0.089 0.000 2.450 81 L HA -0.104 4.259 4.340 0.037 0.000 0.224 81 L C 1.162 178.041 176.870 0.014 0.000 1.149 81 L CA 0.608 55.467 54.840 0.032 0.000 0.816 81 L CB -0.112 41.890 42.059 -0.096 0.000 0.932 81 L HN 0.326 nan 8.230 nan 0.000 0.449 82 D N -0.027 120.263 120.400 -0.184 0.000 2.218 82 D HA -0.136 4.526 4.640 0.037 0.000 0.204 82 D C 1.885 177.937 176.300 -0.413 0.000 0.976 82 D CA 0.868 54.444 54.000 -0.706 0.000 0.853 82 D CB -0.044 40.324 40.800 -0.720 0.000 0.939 82 D HN 0.269 nan 8.370 nan 0.000 0.481 83 N N -0.588 118.016 118.700 -0.160 0.000 2.405 83 N HA -0.001 4.762 4.740 0.037 0.000 0.175 83 N C 1.554 177.084 175.510 0.033 0.000 1.051 83 N CA 0.216 53.229 53.050 -0.061 0.000 0.899 83 N CB 0.734 39.196 38.487 -0.042 0.000 1.000 83 N HN 0.117 nan 8.380 nan 0.000 0.451 84 V N 0.926 120.882 119.914 0.070 0.000 2.490 84 V HA 0.147 4.289 4.120 0.037 0.000 0.238 84 V C 1.159 177.348 176.094 0.158 0.000 1.056 84 V CA 0.596 62.963 62.300 0.112 0.000 1.075 84 V CB 0.058 31.951 31.823 0.117 0.000 0.746 84 V HN 0.030 nan 8.190 nan 0.000 0.479 85 L N 1.971 123.324 121.223 0.217 0.000 2.421 85 L HA 0.368 4.730 4.340 0.037 0.000 0.263 85 L C -2.095 175.019 176.870 0.406 0.000 1.122 85 L CA -1.687 53.309 54.840 0.260 0.000 0.804 85 L CB 0.783 42.974 42.059 0.221 0.000 1.150 85 L HN 0.132 nan 8.230 nan 0.000 0.457 86 P HA 0.048 nan 4.420 nan 0.000 0.275 86 P C 0.062 177.288 177.300 -0.122 0.000 1.266 86 P CA -0.381 62.829 63.100 0.183 0.000 0.793 86 P CB 0.932 32.689 31.700 0.095 0.000 1.074 87 E N -0.034 119.851 120.200 -0.525 0.000 2.077 87 E HA -0.137 4.235 4.350 0.037 0.000 0.193 87 E C -0.264 175.875 176.600 -0.768 0.000 0.989 87 E CA 1.061 56.645 56.400 -1.361 0.000 0.800 87 E CB -0.014 29.029 29.700 -1.095 0.000 0.746 87 E HN 0.404 nan 8.360 nan 0.000 0.452 88 W N 0.834 121.946 121.300 -0.314 0.000 2.429 88 W HA 0.353 5.035 4.660 0.036 0.000 0.314 88 W C -0.223 176.216 176.519 -0.134 0.000 1.062 88 W CA -0.812 56.415 57.345 -0.197 0.000 1.211 88 W CB 1.310 30.643 29.460 -0.212 0.000 1.305 88 W HN -0.153 nan 8.180 nan 0.000 0.476 89 V N 0.932 120.894 119.914 0.080 0.000 3.119 89 V HA 0.737 4.879 4.120 0.037 0.000 0.311 89 V C -0.948 175.150 176.094 0.007 0.000 1.259 89 V CA -1.782 60.527 62.300 0.015 0.000 1.067 89 V CB 2.240 34.029 31.823 -0.056 0.000 1.123 89 V HN 0.497 nan 8.190 nan 0.000 0.463 90 R N -0.113 120.341 120.500 -0.077 0.000 2.621 90 R HA 0.759 5.121 4.340 0.037 0.000 0.284 90 R C -1.097 175.031 176.300 -0.287 0.000 0.998 90 R CA -0.427 55.606 56.100 -0.111 0.000 0.895 90 R CB 2.277 32.523 30.300 -0.089 0.000 1.195 90 R HN 1.059 nan 8.270 nan 0.000 0.450 91 V N -0.003 119.717 119.914 -0.324 0.000 2.834 91 V HA 1.038 5.180 4.120 0.037 0.000 0.313 91 V C 0.176 175.997 176.094 -0.456 0.000 1.060 91 V CA -0.206 61.757 62.300 -0.561 0.000 0.989 91 V CB 1.546 32.991 31.823 -0.630 0.000 1.041 91 V HN 0.885 nan 8.190 nan 0.000 0.459 92 G N 1.485 109.774 108.800 -0.853 0.000 2.488 92 G HA2 0.588 4.570 3.960 0.037 0.000 0.301 92 G HA3 0.588 4.570 3.960 0.037 0.000 0.301 92 G C -1.947 172.538 174.900 -0.691 0.000 1.339 92 G CA -1.020 43.714 45.100 -0.610 0.000 0.803 92 G HN 0.874 nan 8.290 nan 0.000 0.482 93 L N 0.384 121.351 121.223 -0.427 0.000 2.381 93 L HA 0.784 5.147 4.340 0.037 0.000 0.268 93 L C 0.060 176.895 176.870 -0.058 0.000 0.997 93 L CA -0.822 53.785 54.840 -0.388 0.000 0.818 93 L CB 2.214 43.785 42.059 -0.812 0.000 1.310 93 L HN 0.566 nan 8.230 nan 0.000 0.416 94 S N 1.106 116.756 115.700 -0.083 0.000 2.634 94 S HA 0.967 5.460 4.470 0.037 0.000 0.296 94 S C -1.316 173.206 174.600 -0.130 0.000 1.104 94 S CA -0.275 57.838 58.200 -0.145 0.000 0.920 94 S CB 2.090 65.098 63.200 -0.320 0.000 1.111 94 S HN 0.773 nan 8.310 nan 0.000 0.493 95 A N 1.464 124.221 122.820 -0.105 0.000 2.594 95 A HA 0.758 5.101 4.320 0.037 0.000 0.296 95 A C -1.145 176.430 177.584 -0.014 0.000 1.061 95 A CA -0.549 51.462 52.037 -0.044 0.000 0.689 95 A CB 1.206 20.184 19.000 -0.037 0.000 1.280 95 A HN 1.385 nan 8.150 nan 0.000 0.406 96 S N -0.023 115.710 115.700 0.054 0.000 2.536 96 S HA 0.852 5.344 4.470 0.037 0.000 0.271 96 S C -0.452 174.262 174.600 0.189 0.000 1.134 96 S CA -0.052 58.205 58.200 0.094 0.000 0.897 96 S CB 1.430 64.669 63.200 0.065 0.000 1.094 96 S HN 1.885 nan 8.310 nan 0.000 0.473 97 T N -0.176 114.475 114.554 0.161 0.000 2.918 97 T HA 0.839 5.211 4.350 0.037 0.000 0.286 97 T C 0.767 175.606 174.700 0.232 0.000 1.026 97 T CA -0.325 61.876 62.100 0.167 0.000 1.031 97 T CB 1.327 70.257 68.868 0.102 0.000 1.046 97 T HN 0.938 nan 8.240 nan 0.000 0.479 98 G N 0.743 109.695 108.800 0.255 0.000 3.137 98 G HA2 0.375 4.358 3.960 0.037 0.000 0.163 98 G HA3 0.375 4.358 3.960 0.037 0.000 0.163 98 G C 0.517 175.517 174.900 0.166 0.000 1.602 98 G CA -0.766 44.518 45.100 0.307 0.000 1.067 98 G HN 0.642 nan 8.290 nan 0.000 0.568 99 L N 0.360 121.609 121.223 0.044 0.000 2.627 99 L HA 0.273 4.635 4.340 0.037 0.000 0.233 99 L C -0.113 176.508 176.870 -0.415 0.000 1.144 99 L CA 0.446 55.142 54.840 -0.239 0.000 0.892 99 L CB -1.221 40.600 42.059 -0.397 0.000 1.039 99 L HN 0.240 nan 8.230 nan 0.000 0.442 100 Y N -0.229 120.046 120.300 -0.042 0.000 2.376 100 Y HA 0.299 4.872 4.550 0.037 0.000 0.325 100 Y C 0.872 176.755 175.900 -0.029 0.000 1.199 100 Y CA -0.862 57.207 58.100 -0.051 0.000 1.206 100 Y CB 0.770 39.176 38.460 -0.090 0.000 1.229 100 Y HN -0.166 nan 8.280 nan 0.000 0.480 101 K N 3.353 123.821 120.400 0.115 0.000 2.316 101 K HA 0.231 4.573 4.320 0.037 0.000 0.289 101 K C -0.809 175.840 176.600 0.082 0.000 1.070 101 K CA -0.080 56.248 56.287 0.069 0.000 0.928 101 K CB 0.213 32.738 32.500 0.043 0.000 1.039 101 K HN 0.936 nan 8.250 nan 0.000 0.480 102 E N 1.286 121.526 120.200 0.065 0.000 2.409 102 E HA 0.216 4.588 4.350 0.037 0.000 0.280 102 E C -1.446 175.183 176.600 0.048 0.000 1.079 102 E CA -1.051 55.382 56.400 0.055 0.000 0.840 102 E CB 1.051 30.782 29.700 0.051 0.000 1.309 102 E HN 0.477 nan 8.360 nan 0.000 0.447 103 T N -1.081 113.504 114.554 0.051 0.000 2.908 103 T HA 0.594 4.967 4.350 0.037 0.000 0.290 103 T C -0.645 174.096 174.700 0.069 0.000 1.034 103 T CA -1.008 61.122 62.100 0.049 0.000 1.010 103 T CB 1.016 69.909 68.868 0.042 0.000 1.068 103 T HN 0.509 nan 8.240 nan 0.000 0.481 104 N N 0.796 119.529 118.700 0.056 0.000 2.804 104 N HA 0.352 5.114 4.740 0.037 0.000 0.251 104 N C -1.224 174.311 175.510 0.043 0.000 1.250 104 N CA -0.559 52.535 53.050 0.073 0.000 0.820 104 N CB 1.225 39.738 38.487 0.043 0.000 1.156 104 N HN 0.595 nan 8.380 nan 0.000 0.512 105 T N 1.985 116.584 114.554 0.075 0.000 2.744 105 T HA 0.324 4.696 4.350 0.037 0.000 0.291 105 T C 0.239 174.984 174.700 0.075 0.000 0.957 105 T CA -0.337 61.785 62.100 0.037 0.000 1.002 105 T CB 0.849 69.743 68.868 0.045 0.000 0.919 105 T HN 0.161 nan 8.240 nan 0.000 0.468 106 I N 5.026 125.581 120.570 -0.026 0.000 2.304 106 I HA 0.156 4.349 4.170 0.037 0.000 0.291 106 I C 0.620 176.782 176.117 0.074 0.000 1.018 106 I CA -0.557 60.764 61.300 0.036 0.000 1.260 106 I CB 1.132 39.049 38.000 -0.137 0.000 1.390 106 I HN 0.517 nan 8.210 nan 0.000 0.475 107 L N 4.717 126.076 121.223 0.227 0.000 2.209 107 L HA 0.049 4.411 4.340 0.037 0.000 0.207 107 L C 1.046 178.202 176.870 0.477 0.000 1.094 107 L CA 0.908 55.920 54.840 0.287 0.000 0.790 107 L CB -0.497 41.681 42.059 0.198 0.000 0.932 107 L HN 0.788 nan 8.230 nan 0.000 0.447 108 S N -3.114 112.896 115.700 0.516 0.000 2.565 108 S HA 0.566 5.059 4.470 0.037 0.000 0.269 108 S C -1.974 173.063 174.600 0.728 0.000 1.153 108 S CA -0.760 57.785 58.200 0.574 0.000 0.835 108 S CB 1.968 65.389 63.200 0.369 0.000 1.122 108 S HN 0.085 nan 8.310 nan 0.000 0.462 109 W N 2.077 123.672 121.300 0.492 0.000 3.827 109 W HA 0.650 5.329 4.660 0.030 0.000 0.307 109 W C -1.531 175.303 176.519 0.525 0.000 1.204 109 W CA -0.204 57.461 57.345 0.532 0.000 1.250 109 W CB 1.430 31.239 29.460 0.582 0.000 1.281 109 W HN 1.340 nan 8.180 nan 0.000 0.494 110 S N 4.490 120.467 115.700 0.462 0.000 2.546 110 S HA 0.877 5.370 4.470 0.037 0.000 0.274 110 S C -1.674 172.822 174.600 -0.173 0.000 1.121 110 S CA -0.630 57.574 58.200 0.006 0.000 0.887 110 S CB 2.755 65.984 63.200 0.048 0.000 1.094 110 S HN 0.585 nan 8.310 nan 0.000 0.474 111 F N 0.597 119.961 119.950 -0.976 0.000 2.613 111 F HA 0.755 5.303 4.527 0.034 0.000 0.310 111 F C -1.204 174.255 175.800 -0.568 0.000 1.085 111 F CA -0.068 57.429 58.000 -0.838 0.000 0.945 111 F CB 2.359 40.492 39.000 -1.446 0.000 1.298 111 F HN 0.762 nan 8.300 nan 0.000 0.455 112 T N 2.938 116.935 114.554 -0.929 0.000 3.109 112 T HA 0.461 4.833 4.350 0.037 0.000 0.311 112 T C -1.453 172.789 174.700 -0.763 0.000 1.011 112 T CA -0.675 61.093 62.100 -0.552 0.000 1.026 112 T CB 1.489 70.229 68.868 -0.212 0.000 1.047 112 T HN 0.565 nan 8.240 nan 0.000 0.448 113 S N 2.493 117.917 115.700 -0.459 0.000 2.500 113 S HA 0.732 5.224 4.470 0.037 0.000 0.301 113 S C -1.271 173.282 174.600 -0.079 0.000 1.092 113 S CA -0.775 57.294 58.200 -0.219 0.000 1.030 113 S CB 0.697 63.887 63.200 -0.016 0.000 1.031 113 S HN 0.578 nan 8.310 nan 0.000 0.483 114 K N 3.313 123.692 120.400 -0.034 0.000 2.482 114 K HA 0.495 4.837 4.320 0.037 0.000 0.251 114 K C -1.525 175.065 176.600 -0.016 0.000 0.936 114 K CA -0.503 55.767 56.287 -0.028 0.000 0.791 114 K CB 1.848 34.321 32.500 -0.045 0.000 1.213 114 K HN 0.478 nan 8.250 nan 0.000 0.428 115 L N 3.740 124.946 121.223 -0.028 0.000 2.316 115 L HA 0.425 4.787 4.340 0.037 0.000 0.280 115 L C -0.606 176.252 176.870 -0.020 0.000 1.006 115 L CA -0.734 54.081 54.840 -0.042 0.000 0.836 115 L CB 1.253 43.248 42.059 -0.107 0.000 1.221 115 L HN 0.396 nan 8.230 nan 0.000 0.418 116 K N 2.508 122.901 120.400 -0.012 0.000 2.293 116 K HA 0.442 4.784 4.320 0.037 0.000 0.267 116 K C -0.355 176.245 176.600 -0.001 0.000 1.010 116 K CA -0.406 55.878 56.287 -0.004 0.000 0.875 116 K CB 2.226 34.721 32.500 -0.008 0.000 1.106 116 K HN 0.401 nan 8.250 nan 0.000 0.450 117 S N 1.168 116.872 115.700 0.007 0.000 2.655 117 S HA 0.006 4.498 4.470 0.037 0.000 0.265 117 S C 1.365 175.967 174.600 0.003 0.000 1.240 117 S CA -0.608 57.597 58.200 0.009 0.000 0.986 117 S CB 0.523 63.734 63.200 0.019 0.000 0.985 117 S HN 0.838 nan 8.310 nan 0.000 0.562 118 N N 0.245 118.946 118.700 0.003 0.000 2.381 118 N HA -0.087 4.675 4.740 0.037 0.000 0.182 118 N C 0.573 176.076 175.510 -0.012 0.000 1.025 118 N CA 0.728 53.775 53.050 -0.005 0.000 0.888 118 N CB -0.133 38.354 38.487 -0.001 0.000 0.965 118 N HN 0.396 nan 8.380 nan 0.000 0.438 119 S N -0.842 114.853 115.700 -0.008 0.000 2.641 119 S HA 0.161 4.653 4.470 0.037 0.000 0.261 119 S C 0.181 174.757 174.600 -0.040 0.000 1.257 119 S CA -0.804 57.384 58.200 -0.019 0.000 0.983 119 S CB 0.804 64.001 63.200 -0.006 0.000 0.990 119 S HN 0.068 nan 8.310 nan 0.000 0.572 120 T N 1.136 115.644 114.554 -0.076 0.000 2.832 120 T HA 0.283 4.655 4.350 0.037 0.000 0.296 120 T C -0.122 174.515 174.700 -0.104 0.000 0.968 120 T CA 0.115 62.110 62.100 -0.176 0.000 1.107 120 T CB -0.452 68.241 68.868 -0.292 0.000 0.916 120 T HN 0.803 nan 8.240 nan 0.000 0.517 121 H N 0.857 119.925 119.070 -0.003 0.000 2.741 121 H HA -0.128 4.451 4.556 0.037 0.000 0.305 121 H C 0.164 175.493 175.328 0.001 0.000 1.169 121 H CA 0.096 56.142 56.048 -0.003 0.000 1.144 121 H CB -0.736 29.025 29.762 -0.002 0.000 1.397 121 H HN 0.541 nan 8.280 nan 0.000 0.409 122 E N 1.288 121.545 120.200 0.095 0.000 2.464 122 E HA 0.093 4.466 4.350 0.037 0.000 0.260 122 E C -0.067 176.560 176.600 0.045 0.000 1.318 122 E CA -0.035 56.401 56.400 0.061 0.000 1.571 122 E CB 0.600 30.324 29.700 0.039 0.000 1.525 122 E HN 0.259 nan 8.360 nan 0.000 0.449 123 T N 1.292 115.873 114.554 0.045 0.000 2.806 123 T HA 0.326 4.699 4.350 0.037 0.000 0.290 123 T C 0.063 174.778 174.700 0.025 0.000 0.966 123 T CA -0.578 61.537 62.100 0.024 0.000 1.060 123 T CB 0.729 69.605 68.868 0.012 0.000 0.927 123 T HN 0.034 nan 8.240 nan 0.000 0.485 124 N N 1.360 120.072 118.700 0.020 0.000 2.342 124 N HA 0.753 5.515 4.740 0.037 0.000 0.293 124 N C -1.012 174.511 175.510 0.023 0.000 1.026 124 N CA -0.503 52.568 53.050 0.035 0.000 0.857 124 N CB 1.860 40.376 38.487 0.048 0.000 1.256 124 N HN 0.841 nan 8.380 nan 0.000 0.484 125 A N 1.018 123.859 122.820 0.036 0.000 2.587 125 A HA 0.788 5.130 4.320 0.037 0.000 0.293 125 A C -1.893 175.728 177.584 0.061 0.000 1.087 125 A CA -0.490 51.562 52.037 0.025 0.000 0.692 125 A CB 1.243 20.238 19.000 -0.008 0.000 1.291 125 A HN 0.529 nan 8.150 nan 0.000 0.407 126 L N 0.705 121.964 121.223 0.060 0.000 2.422 126 L HA 0.885 5.247 4.340 0.037 0.000 0.264 126 L C -1.134 175.770 176.870 0.058 0.000 0.984 126 L CA -0.106 54.797 54.840 0.105 0.000 0.819 126 L CB 2.184 44.352 42.059 0.181 0.000 1.330 126 L HN 1.000 nan 8.230 nan 0.000 0.410 127 H N 3.909 122.928 119.070 -0.084 0.000 3.235 127 H HA 0.546 5.123 4.556 0.035 0.000 0.324 127 H C -1.909 173.299 175.328 -0.200 0.000 1.059 127 H CA -0.625 55.291 56.048 -0.219 0.000 1.497 127 H CB 0.685 30.344 29.762 -0.173 0.000 1.986 127 H HN 0.506 nan 8.280 nan 0.000 0.444 128 F N 3.131 122.596 119.950 -0.808 0.000 2.523 128 F HA 0.698 5.245 4.527 0.033 0.000 0.329 128 F C -0.847 174.382 175.800 -0.951 0.000 1.061 128 F CA -1.606 55.849 58.000 -0.908 0.000 0.967 128 F CB 1.708 40.016 39.000 -1.153 0.000 1.218 128 F HN 0.493 nan 8.300 nan 0.000 0.480 129 M N 3.699 123.005 119.600 -0.489 0.000 2.213 129 M HA 0.457 4.959 4.480 0.037 0.000 0.243 129 M C -2.537 173.597 176.300 -0.278 0.000 0.979 129 M CA -0.200 54.930 55.300 -0.284 0.000 1.037 129 M CB 0.880 33.367 32.600 -0.189 0.000 2.200 129 M HN 0.661 nan 8.290 nan 0.000 0.465 130 F N 3.553 123.472 119.950 -0.051 0.000 2.410 130 F HA 0.432 4.978 4.527 0.031 0.000 0.349 130 F C 0.801 176.518 175.800 -0.139 0.000 1.117 130 F CA -0.248 57.606 58.000 -0.244 0.000 1.104 130 F CB 0.966 39.608 39.000 -0.598 0.000 1.122 130 F HN 0.605 nan 8.300 nan 0.000 0.483 131 N N 1.164 119.884 118.700 0.034 0.000 2.159 131 N HA 0.031 4.794 4.740 0.037 0.000 0.217 131 N C -0.891 174.675 175.510 0.094 0.000 1.223 131 N CA 0.166 53.276 53.050 0.101 0.000 0.896 131 N CB 0.679 39.217 38.487 0.085 0.000 1.064 131 N HN 0.570 nan 8.380 nan 0.000 0.518 132 Q N 0.412 120.206 119.800 -0.010 0.000 2.536 132 Q HA 0.154 4.516 4.340 0.037 0.000 0.231 132 Q C -1.604 174.403 176.000 0.011 0.000 0.811 132 Q CA -0.294 55.556 55.803 0.078 0.000 0.966 132 Q CB 0.322 29.112 28.738 0.087 0.000 1.512 132 Q HN -0.075 nan 8.270 nan 0.000 0.456 133 F N 1.405 121.449 119.950 0.158 0.000 2.399 133 F HA 0.391 4.935 4.527 0.028 0.000 0.342 133 F C 1.187 177.041 175.800 0.090 0.000 1.106 133 F CA -0.015 58.058 58.000 0.122 0.000 1.196 133 F CB 1.236 40.261 39.000 0.042 0.000 1.163 133 F HN 0.396 nan 8.300 nan 0.000 0.547 134 S N 1.914 117.751 115.700 0.228 0.000 2.739 134 S HA 0.402 4.894 4.470 0.037 0.000 0.306 134 S C 0.988 175.661 174.600 0.122 0.000 1.115 134 S CA -0.925 57.363 58.200 0.146 0.000 0.985 134 S CB 1.831 65.091 63.200 0.101 0.000 1.133 134 S HN 0.567 nan 8.310 nan 0.000 0.541 135 K N 0.197 120.646 120.400 0.082 0.000 2.032 135 K HA -0.085 4.257 4.320 0.037 0.000 0.209 135 K C -0.169 176.460 176.600 0.048 0.000 1.048 135 K CA 1.636 57.958 56.287 0.058 0.000 0.927 135 K CB -0.564 31.961 32.500 0.041 0.000 0.712 135 K HN 0.755 nan 8.250 nan 0.000 0.441 136 D N 1.047 121.473 120.400 0.044 0.000 2.493 136 D HA 0.052 4.714 4.640 0.037 0.000 0.235 136 D C -1.078 175.244 176.300 0.037 0.000 1.117 136 D CA -0.195 53.821 54.000 0.027 0.000 0.930 136 D CB 0.530 41.337 40.800 0.012 0.000 1.010 136 D HN -0.150 nan 8.370 nan 0.000 0.514 137 Q N 2.598 122.430 119.800 0.054 0.000 2.673 137 Q HA 0.190 4.552 4.340 0.037 0.000 0.224 137 Q C 0.773 176.786 176.000 0.021 0.000 1.226 137 Q CA -0.137 55.714 55.803 0.080 0.000 1.019 137 Q CB 0.497 29.318 28.738 0.138 0.000 1.312 137 Q HN 0.238 nan 8.270 nan 0.000 0.566 138 K N 0.853 121.232 120.400 -0.035 0.000 2.280 138 K HA -0.123 4.219 4.320 0.037 0.000 0.202 138 K C 0.309 176.757 176.600 -0.254 0.000 1.047 138 K CA 1.307 57.509 56.287 -0.142 0.000 0.942 138 K CB 0.331 32.728 32.500 -0.172 0.000 0.739 138 K HN 0.580 nan 8.250 nan 0.000 0.457 139 D N 0.177 120.490 120.400 -0.145 0.000 2.325 139 D HA 0.008 4.670 4.640 0.037 0.000 0.234 139 D C 0.037 176.265 176.300 -0.120 0.000 1.122 139 D CA 0.179 54.047 54.000 -0.221 0.000 0.850 139 D CB -0.065 40.658 40.800 -0.130 0.000 0.921 139 D HN 0.039 nan 8.370 nan 0.000 0.513 140 L N 0.523 121.743 121.223 -0.005 0.000 2.385 140 L HA 0.441 4.803 4.340 0.037 0.000 0.273 140 L C -0.390 176.521 176.870 0.070 0.000 0.990 140 L CA -0.977 53.898 54.840 0.058 0.000 0.821 140 L CB 2.629 44.728 42.059 0.067 0.000 1.279 140 L HN -0.153 nan 8.230 nan 0.000 0.412 141 I N 4.735 125.357 120.570 0.087 0.000 2.291 141 I HA 0.241 4.433 4.170 0.037 0.000 0.290 141 I C -0.365 175.780 176.117 0.047 0.000 1.050 141 I CA -0.292 61.054 61.300 0.077 0.000 1.245 141 I CB 0.796 38.828 38.000 0.052 0.000 1.405 141 I HN 0.343 nan 8.210 nan 0.000 0.478 142 L N 7.552 128.792 121.223 0.029 0.000 2.265 142 L HA 0.374 4.736 4.340 0.037 0.000 0.288 142 L C -0.052 176.817 176.870 -0.001 0.000 1.058 142 L CA -0.244 54.600 54.840 0.007 0.000 0.809 142 L CB 0.740 42.796 42.059 -0.005 0.000 1.179 142 L HN 0.578 nan 8.230 nan 0.000 0.429 143 Q N 1.785 121.580 119.800 -0.009 0.000 2.348 143 Q HA 0.689 5.051 4.340 0.037 0.000 0.271 143 Q C 0.489 176.467 176.000 -0.036 0.000 1.067 143 Q CA -0.221 55.570 55.803 -0.020 0.000 0.839 143 Q CB 2.455 31.180 28.738 -0.020 0.000 1.354 143 Q HN 0.786 nan 8.270 nan 0.000 0.447 144 G N 1.675 110.452 108.800 -0.038 0.000 2.527 144 G HA2 -0.273 3.710 3.960 0.037 0.000 0.268 144 G HA3 -0.273 3.710 3.960 0.037 0.000 0.268 144 G C -0.311 174.569 174.900 -0.034 0.000 1.175 144 G CA 0.125 45.200 45.100 -0.041 0.000 0.962 144 G HN 0.739 nan 8.290 nan 0.000 0.560 145 D N 2.009 122.388 120.400 -0.035 0.000 2.336 145 D HA 0.454 5.116 4.640 0.037 0.000 0.228 145 D C 1.279 177.558 176.300 -0.036 0.000 1.120 145 D CA 0.816 54.798 54.000 -0.029 0.000 0.839 145 D CB -0.032 40.754 40.800 -0.023 0.000 0.932 145 D HN 0.846 nan 8.370 nan 0.000 0.509 146 A N 1.019 123.812 122.820 -0.045 0.000 2.425 146 A HA 0.485 4.827 4.320 0.037 0.000 0.249 146 A C 0.802 178.354 177.584 -0.052 0.000 1.084 146 A CA 0.121 52.122 52.037 -0.060 0.000 0.781 146 A CB 0.282 19.241 19.000 -0.068 0.000 1.019 146 A HN 0.182 nan 8.150 nan 0.000 0.490 147 T N -1.159 113.355 114.554 -0.067 0.000 2.792 147 T HA 0.796 5.168 4.350 0.037 0.000 0.303 147 T C -0.364 174.294 174.700 -0.070 0.000 1.310 147 T CA -0.129 61.941 62.100 -0.050 0.000 1.007 147 T CB 1.418 70.268 68.868 -0.031 0.000 1.335 147 T HN 1.228 nan 8.240 nan 0.000 0.504 148 T N -2.770 111.768 114.554 -0.026 0.000 2.887 148 T HA 0.771 5.144 4.350 0.037 0.000 0.292 148 T C 1.123 175.849 174.700 0.042 0.000 1.087 148 T CA -0.156 61.947 62.100 0.005 0.000 1.009 148 T CB 1.170 70.085 68.868 0.078 0.000 1.203 148 T HN 2.165 nan 8.240 nan 0.000 0.518 149 G N 0.538 109.391 108.800 0.088 0.000 2.299 149 G HA2 -0.269 3.713 3.960 0.037 0.000 0.237 149 G HA3 -0.269 3.713 3.960 0.037 0.000 0.237 149 G C 0.372 175.311 174.900 0.065 0.000 1.027 149 G CA 0.080 45.231 45.100 0.084 0.000 0.619 149 G HN 1.156 nan 8.290 nan 0.000 0.513 150 T N 2.348 116.926 114.554 0.040 0.000 2.800 150 T HA 0.399 4.771 4.350 0.037 0.000 0.266 150 T C 0.728 175.457 174.700 0.048 0.000 0.939 150 T CA 0.975 63.094 62.100 0.032 0.000 1.199 150 T CB 0.127 69.001 68.868 0.010 0.000 0.899 150 T HN 0.462 nan 8.240 nan 0.000 0.555 151 D N 2.105 122.539 120.400 0.058 0.000 3.079 151 D HA -0.182 4.480 4.640 0.037 0.000 0.214 151 D C 1.093 177.455 176.300 0.103 0.000 1.145 151 D CA 1.451 55.493 54.000 0.070 0.000 0.958 151 D CB -1.157 39.680 40.800 0.063 0.000 1.117 151 D HN 1.102 nan 8.370 nan 0.000 0.416 152 G N -0.075 108.799 108.800 0.123 0.000 2.225 152 G HA2 -0.300 3.682 3.960 0.037 0.000 0.264 152 G HA3 -0.300 3.682 3.960 0.037 0.000 0.264 152 G C 0.056 175.129 174.900 0.288 0.000 1.060 152 G CA 0.539 45.751 45.100 0.187 0.000 0.833 152 G HN 0.407 nan 8.290 nan 0.000 0.498 153 N N -1.224 117.591 118.700 0.192 0.000 2.577 153 N HA 0.737 5.499 4.740 0.037 0.000 0.285 153 N C -0.762 174.614 175.510 -0.224 0.000 1.309 153 N CA -0.852 52.252 53.050 0.090 0.000 0.798 153 N CB 1.523 40.034 38.487 0.039 0.000 1.463 153 N HN 0.320 nan 8.380 nan 0.000 0.518 154 L N 1.163 122.013 121.223 -0.621 0.000 2.280 154 L HA 0.414 4.777 4.340 0.037 0.000 0.287 154 L C -0.668 176.001 176.870 -0.335 0.000 1.023 154 L CA -0.217 54.199 54.840 -0.708 0.000 0.819 154 L CB 0.572 41.861 42.059 -1.284 0.000 1.212 154 L HN 0.300 nan 8.230 nan 0.000 0.420 155 E N 6.233 126.310 120.200 -0.205 0.000 2.035 155 E HA 0.182 4.555 4.350 0.037 0.000 0.271 155 E C 0.778 177.310 176.600 -0.113 0.000 0.953 155 E CA -0.156 56.175 56.400 -0.116 0.000 0.777 155 E CB 1.484 31.145 29.700 -0.065 0.000 1.104 155 E HN 0.765 nan 8.360 nan 0.000 0.408 156 L N 1.321 122.478 121.223 -0.111 0.000 2.005 156 L HA -0.099 4.263 4.340 0.037 0.000 0.207 156 L C 1.407 178.240 176.870 -0.062 0.000 1.072 156 L CA 1.255 56.034 54.840 -0.101 0.000 0.744 156 L CB -0.359 41.635 42.059 -0.109 0.000 0.895 156 L HN 0.383 nan 8.230 nan 0.000 0.433 157 T N -2.200 112.332 114.554 -0.036 0.000 2.934 157 T HA 0.288 4.660 4.350 0.037 0.000 0.283 157 T C 0.094 174.787 174.700 -0.013 0.000 1.005 157 T CA -0.879 61.211 62.100 -0.016 0.000 1.041 157 T CB 1.762 70.635 68.868 0.008 0.000 1.042 157 T HN 0.060 nan 8.240 nan 0.000 0.505 158 R N 0.702 121.198 120.500 -0.007 0.000 2.537 158 R HA 0.277 4.640 4.340 0.037 0.000 0.281 158 R C -0.064 176.237 176.300 0.002 0.000 0.988 158 R CA -0.111 55.986 56.100 -0.005 0.000 1.077 158 R CB -0.023 30.276 30.300 -0.002 0.000 0.932 158 R HN 0.608 nan 8.270 nan 0.000 0.409 169 S N 1.673 117.393 115.700 0.034 0.000 2.593 169 S HA 0.911 5.403 4.470 0.037 0.000 0.297 169 S C -0.755 173.852 174.600 0.011 0.000 1.112 169 S CA -0.407 57.802 58.200 0.016 0.000 1.043 169 S CB 1.178 64.387 63.200 0.015 0.000 1.054 169 S HN 0.516 nan 8.310 nan 0.000 0.516 170 V N 2.497 122.403 119.914 -0.013 0.000 2.655 170 V HA 0.714 4.856 4.120 0.037 0.000 0.301 170 V C 0.260 176.324 176.094 -0.051 0.000 1.082 170 V CA -0.302 61.977 62.300 -0.035 0.000 0.899 170 V CB 1.560 33.353 31.823 -0.051 0.000 1.014 170 V HN 1.012 nan 8.190 nan 0.000 0.429 171 G N 4.101 112.863 108.800 -0.063 0.000 2.574 171 G HA2 0.881 4.863 3.960 0.037 0.000 0.299 171 G HA3 0.881 4.863 3.960 0.037 0.000 0.299 171 G C -1.352 173.495 174.900 -0.089 0.000 1.298 171 G CA -0.792 44.266 45.100 -0.069 0.000 0.952 171 G HN 0.570 nan 8.290 nan 0.000 0.477 172 R N -1.050 119.407 120.500 -0.071 0.000 2.739 172 R HA 0.729 5.091 4.340 0.037 0.000 0.271 172 R C -1.349 174.941 176.300 -0.016 0.000 1.010 172 R CA -0.802 55.274 56.100 -0.040 0.000 0.897 172 R CB 2.650 32.934 30.300 -0.026 0.000 1.236 172 R HN 0.846 nan 8.270 nan 0.000 0.466 173 A N 2.557 125.382 122.820 0.008 0.000 2.530 173 A HA 0.510 4.853 4.320 0.037 0.000 0.279 173 A C -1.568 176.071 177.584 0.091 0.000 1.109 173 A CA -0.577 51.469 52.037 0.016 0.000 0.763 173 A CB 0.537 19.501 19.000 -0.060 0.000 1.257 173 A HN 0.348 nan 8.150 nan 0.000 0.424 174 L N 1.744 123.036 121.223 0.114 0.000 2.331 174 L HA 0.649 5.011 4.340 0.037 0.000 0.275 174 L C 0.003 176.970 176.870 0.162 0.000 1.022 174 L CA -0.552 54.355 54.840 0.112 0.000 0.812 174 L CB 0.801 42.863 42.059 0.004 0.000 1.257 174 L HN 0.629 nan 8.230 nan 0.000 0.435 175 F N 0.614 120.541 119.950 -0.040 0.000 2.471 175 F HA 0.069 4.619 4.527 0.038 0.000 0.353 175 F C 1.114 176.903 175.800 -0.020 0.000 1.113 175 F CA 0.046 57.955 58.000 -0.152 0.000 1.262 175 F CB 0.490 39.229 39.000 -0.435 0.000 1.146 175 F HN 0.462 nan 8.300 nan 0.000 0.578 176 Y N 4.308 124.148 120.300 -0.766 0.000 2.097 176 Y HA -0.023 4.549 4.550 0.037 0.000 0.282 176 Y C 1.325 177.012 175.900 -0.354 0.000 1.152 176 Y CA 1.599 59.390 58.100 -0.514 0.000 1.136 176 Y CB -0.680 37.459 38.460 -0.535 0.000 0.975 176 Y HN 0.565 nan 8.280 nan 0.000 0.498 177 A N 1.409 124.038 122.820 -0.318 0.000 2.450 177 A HA 0.294 4.636 4.320 0.037 0.000 0.255 177 A C -2.409 175.248 177.584 0.122 0.000 1.096 177 A CA -1.201 50.830 52.037 -0.010 0.000 0.778 177 A CB -0.572 18.544 19.000 0.193 0.000 1.031 177 A HN 0.217 nan 8.150 nan 0.000 0.494 178 P HA 0.267 nan 4.420 nan 0.000 0.271 178 P C -0.753 176.767 177.300 0.367 0.000 1.218 178 P CA -0.073 63.137 63.100 0.184 0.000 0.780 178 P CB 0.834 32.616 31.700 0.138 0.000 0.901 179 V N 2.883 122.970 119.914 0.288 0.000 2.435 179 V HA 0.173 4.315 4.120 0.037 0.000 0.290 179 V C 0.290 176.386 176.094 0.004 0.000 1.030 179 V CA -0.410 62.021 62.300 0.217 0.000 0.881 179 V CB 1.008 32.935 31.823 0.174 0.000 0.983 179 V HN 0.583 nan 8.190 nan 0.000 0.445 180 H N 4.527 123.354 119.070 -0.405 0.000 2.914 180 H HA 0.354 4.932 4.556 0.037 0.000 0.264 180 H C 0.959 176.010 175.328 -0.461 0.000 1.433 180 H CA -0.492 54.981 56.048 -0.959 0.000 1.342 180 H CB 0.453 29.476 29.762 -1.231 0.000 1.582 180 H HN 0.690 nan 8.280 nan 0.000 0.525 181 I N 3.743 124.167 120.570 -0.242 0.000 2.127 181 I HA -0.193 3.999 4.170 0.037 0.000 0.241 181 I C 0.859 176.972 176.117 -0.006 0.000 1.075 181 I CA 1.065 62.330 61.300 -0.057 0.000 1.334 181 I CB -0.049 37.968 38.000 0.029 0.000 1.040 181 I HN 0.566 nan 8.210 nan 0.000 0.405 182 W N 0.615 121.811 121.300 -0.174 0.000 2.992 182 W HA 0.745 5.427 4.660 0.036 0.000 0.342 182 W C -0.878 175.442 176.519 -0.333 0.000 1.176 182 W CA -0.673 56.562 57.345 -0.184 0.000 1.118 182 W CB 1.463 30.900 29.460 -0.039 0.000 1.457 182 W HN -0.201 nan 8.180 nan 0.000 0.573 183 E N -0.102 120.282 120.200 0.307 0.000 2.352 183 E HA 0.252 4.624 4.350 0.037 0.000 0.280 183 E C -0.120 176.667 176.600 0.311 0.000 0.930 183 E CA -0.435 56.088 56.400 0.206 0.000 0.765 183 E CB 2.577 32.215 29.700 -0.102 0.000 1.219 183 E HN 0.352 nan 8.360 nan 0.000 0.434 184 S N 0.630 116.516 115.700 0.309 0.000 2.453 184 S HA -0.098 4.395 4.470 0.037 0.000 0.231 184 S C 1.308 175.967 174.600 0.097 0.000 1.005 184 S CA 1.190 59.495 58.200 0.174 0.000 0.949 184 S CB 0.025 63.330 63.200 0.175 0.000 0.774 184 S HN 0.524 nan 8.310 nan 0.000 0.510 185 S N 1.103 116.860 115.700 0.095 0.000 2.575 185 S HA 0.495 4.987 4.470 0.037 0.000 0.215 185 S C 0.560 175.183 174.600 0.038 0.000 0.966 185 S CA -0.185 58.051 58.200 0.060 0.000 0.911 185 S CB 0.020 63.259 63.200 0.064 0.000 0.780 185 S HN 0.465 nan 8.310 nan 0.000 0.514 186 A N 1.339 124.182 122.820 0.037 0.000 2.328 186 A HA 0.635 4.977 4.320 0.037 0.000 0.284 186 A C 1.068 178.659 177.584 0.012 0.000 1.160 186 A CA -0.588 51.460 52.037 0.018 0.000 0.818 186 A CB 0.808 19.814 19.000 0.010 0.000 1.087 186 A HN 0.238 nan 8.150 nan 0.000 0.504 187 V N 3.095 123.009 119.914 0.001 0.000 2.591 187 V HA 0.119 4.261 4.120 0.037 0.000 0.249 187 V C 0.577 176.662 176.094 -0.015 0.000 1.053 187 V CA 2.177 64.472 62.300 -0.009 0.000 1.068 187 V CB 0.166 31.981 31.823 -0.013 0.000 0.689 187 V HN 1.103 nan 8.190 nan 0.000 0.462 188 V N 0.400 120.307 119.914 -0.011 0.000 2.697 188 V HA 0.831 4.973 4.120 0.037 0.000 0.300 188 V C -0.568 175.526 176.094 -0.000 0.000 1.115 188 V CA 0.023 62.313 62.300 -0.018 0.000 0.912 188 V CB 1.165 32.965 31.823 -0.039 0.000 1.024 188 V HN 0.554 nan 8.190 nan 0.000 0.431 189 A N 5.133 127.972 122.820 0.032 0.000 2.340 189 A HA 1.051 5.393 4.320 0.037 0.000 0.331 189 A C -0.127 177.517 177.584 0.100 0.000 1.140 189 A CA 0.081 52.164 52.037 0.078 0.000 0.801 189 A CB 1.862 20.952 19.000 0.149 0.000 1.234 189 A HN 2.051 nan 8.150 nan 0.000 0.469 190 S N 0.136 115.900 115.700 0.106 0.000 2.552 190 S HA 0.803 5.296 4.470 0.037 0.000 0.272 190 S C -0.850 173.820 174.600 0.117 0.000 1.150 190 S CA -0.667 57.581 58.200 0.079 0.000 0.849 190 S CB 0.883 64.044 63.200 -0.065 0.000 1.113 190 S HN 1.829 nan 8.310 nan 0.000 0.458 191 F N -0.711 119.275 119.950 0.060 0.000 2.629 191 F HA 0.924 5.472 4.527 0.035 0.000 0.316 191 F C -0.856 174.883 175.800 -0.102 0.000 1.081 191 F CA -0.809 57.112 58.000 -0.132 0.000 0.954 191 F CB 1.619 40.593 39.000 -0.043 0.000 1.337 191 F HN 0.944 nan 8.300 nan 0.000 0.474 192 E N 1.857 122.080 120.200 0.039 0.000 2.307 192 E HA 0.669 5.041 4.350 0.037 0.000 0.280 192 E C -2.175 174.471 176.600 0.077 0.000 0.900 192 E CA -0.833 55.596 56.400 0.049 0.000 0.790 192 E CB 1.767 31.430 29.700 -0.061 0.000 1.261 192 E HN 1.216 nan 8.360 nan 0.000 0.405 193 A N 2.917 125.853 122.820 0.194 0.000 2.384 193 A HA 0.909 5.251 4.320 0.037 0.000 0.312 193 A C -0.770 176.931 177.584 0.194 0.000 1.113 193 A CA -0.513 51.641 52.037 0.195 0.000 0.779 193 A CB 2.243 21.160 19.000 -0.137 0.000 1.307 193 A HN 0.517 nan 8.150 nan 0.000 0.436 194 T N 0.962 115.725 114.554 0.348 0.000 2.982 194 T HA 0.658 5.030 4.350 0.037 0.000 0.321 194 T C -1.371 173.650 174.700 0.536 0.000 1.229 194 T CA -0.207 62.070 62.100 0.295 0.000 1.044 194 T CB 1.033 70.043 68.868 0.237 0.000 1.184 194 T HN 1.323 nan 8.240 nan 0.000 0.477 195 F N -0.917 119.119 119.950 0.143 0.000 2.672 195 F HA 0.688 5.236 4.527 0.036 0.000 0.311 195 F C -0.466 175.442 175.800 0.179 0.000 1.113 195 F CA -1.129 56.995 58.000 0.206 0.000 0.996 195 F CB 0.729 39.800 39.000 0.117 0.000 1.286 195 F HN 0.524 nan 8.300 nan 0.000 0.441 196 T N 1.361 116.092 114.554 0.295 0.000 2.767 196 T HA 0.745 5.117 4.350 0.037 0.000 0.284 196 T C -0.676 174.203 174.700 0.298 0.000 0.973 196 T CA -0.433 61.750 62.100 0.139 0.000 0.996 196 T CB 0.830 69.736 68.868 0.062 0.000 0.927 196 T HN 0.754 nan 8.240 nan 0.000 0.456 197 F N 1.693 121.685 119.950 0.070 0.000 2.572 197 F HA 0.890 5.447 4.527 0.050 0.000 0.342 197 F C -0.959 174.917 175.800 0.127 0.000 1.064 197 F CA -2.507 55.575 58.000 0.137 0.000 1.008 197 F CB 1.262 40.373 39.000 0.186 0.000 1.303 197 F HN 0.665 nan 8.300 nan 0.000 0.492 198 L N 2.112 123.481 121.223 0.242 0.000 2.676 198 L HA 0.498 4.860 4.340 0.037 0.000 0.262 198 L C -1.964 175.033 176.870 0.212 0.000 0.965 198 L CA -0.282 54.645 54.840 0.144 0.000 0.920 198 L CB 1.131 43.241 42.059 0.084 0.000 1.260 198 L HN 0.702 nan 8.230 nan 0.000 0.422 199 I N 4.618 125.342 120.570 0.257 0.000 2.306 199 I HA 0.365 4.558 4.170 0.037 0.000 0.288 199 I C -0.224 175.960 176.117 0.112 0.000 1.036 199 I CA -0.327 61.097 61.300 0.206 0.000 1.221 199 I CB 1.342 39.503 38.000 0.267 0.000 1.385 199 I HN 0.476 nan 8.210 nan 0.000 0.472 200 K N 4.709 125.155 120.400 0.077 0.000 2.274 200 K HA 0.608 4.950 4.320 0.037 0.000 0.262 200 K C -0.859 175.763 176.600 0.036 0.000 0.961 200 K CA -0.315 55.999 56.287 0.044 0.000 0.833 200 K CB 1.562 34.086 32.500 0.040 0.000 1.102 200 K HN 0.532 nan 8.250 nan 0.000 0.436 201 S N 3.866 119.579 115.700 0.021 0.000 2.540 201 S HA 0.438 4.930 4.470 0.037 0.000 0.275 201 S C -2.133 172.484 174.600 0.028 0.000 1.123 201 S CA -1.530 56.686 58.200 0.026 0.000 0.907 201 S CB 1.428 64.632 63.200 0.007 0.000 1.081 201 S HN 0.619 nan 8.310 nan 0.000 0.476 202 P HA 0.062 nan 4.420 nan 0.000 0.220 202 P C -0.428 176.908 177.300 0.060 0.000 1.152 202 P CA 0.596 63.721 63.100 0.042 0.000 0.812 202 P CB -0.193 31.533 31.700 0.043 0.000 0.792 203 D N 0.443 120.899 120.400 0.093 0.000 2.382 203 D HA 0.022 4.684 4.640 0.037 0.000 0.245 203 D C 1.503 177.876 176.300 0.122 0.000 1.120 203 D CA 0.255 54.344 54.000 0.148 0.000 0.890 203 D CB 0.939 41.881 40.800 0.236 0.000 1.201 203 D HN 0.128 nan 8.370 nan 0.000 0.433 204 S N 1.342 117.157 115.700 0.191 0.000 2.453 204 S HA -0.161 4.331 4.470 0.037 0.000 0.231 204 S C 0.876 175.563 174.600 0.144 0.000 1.005 204 S CA 0.628 58.895 58.200 0.111 0.000 0.949 204 S CB -0.311 62.898 63.200 0.015 0.000 0.774 204 S HN 0.649 nan 8.310 nan 0.000 0.510 205 H N -0.050 118.956 119.070 -0.107 0.000 2.490 205 H HA 0.552 5.129 4.556 0.036 0.000 0.230 205 H C -3.420 171.671 175.328 -0.396 0.000 1.417 205 H CA -3.105 52.832 56.048 -0.185 0.000 1.449 205 H CB -0.860 28.833 29.762 -0.115 0.000 1.649 205 H HN 0.195 nan 8.280 nan 0.000 0.519 206 P HA 0.402 nan 4.420 nan 0.000 0.276 206 P C -0.303 176.439 177.300 -0.930 0.000 1.244 206 P CA -0.520 61.950 63.100 -1.050 0.000 0.801 206 P CB 1.554 32.974 31.700 -0.468 0.000 1.006 207 A N 1.554 123.677 122.820 -1.162 0.000 2.260 207 A HA 0.529 4.871 4.320 0.037 0.000 0.312 207 A C -0.295 176.763 177.584 -0.877 0.000 1.321 207 A CA -0.072 51.422 52.037 -0.904 0.000 0.928 207 A CB -0.341 18.268 19.000 -0.653 0.000 1.158 207 A HN 0.578 nan 8.150 nan 0.000 0.542 208 D N 0.754 120.686 120.400 -0.779 0.000 2.652 208 D HA 0.765 5.428 4.640 0.037 0.000 0.285 208 D C -0.423 175.854 176.300 -0.038 0.000 1.173 208 D CA 0.449 54.258 54.000 -0.319 0.000 0.981 208 D CB 2.028 42.763 40.800 -0.108 0.000 1.440 208 D HN 0.852 nan 8.370 nan 0.000 0.485 209 G N 0.497 109.394 108.800 0.162 0.000 2.378 209 G HA2 0.487 4.469 3.960 0.037 0.000 0.306 209 G HA3 0.487 4.469 3.960 0.037 0.000 0.306 209 G C -1.212 173.740 174.900 0.088 0.000 1.413 209 G CA -0.535 44.680 45.100 0.192 0.000 1.123 209 G HN 0.416 nan 8.290 nan 0.000 0.587 210 I N 0.832 121.409 120.570 0.012 0.000 2.982 210 I HA 0.902 5.094 4.170 0.037 0.000 0.312 210 I C 0.392 176.470 176.117 -0.065 0.000 1.041 210 I CA -1.221 60.045 61.300 -0.056 0.000 1.053 210 I CB 2.290 40.223 38.000 -0.111 0.000 1.248 210 I HN 0.763 nan 8.210 nan 0.000 0.471 211 A N 2.566 125.339 122.820 -0.078 0.000 2.582 211 A HA 0.533 4.875 4.320 0.037 0.000 0.297 211 A C -1.685 175.905 177.584 0.010 0.000 1.059 211 A CA -0.424 51.612 52.037 -0.000 0.000 0.705 211 A CB 1.101 20.110 19.000 0.016 0.000 1.279 211 A HN 0.553 nan 8.150 nan 0.000 0.404 212 F N 3.682 123.601 119.950 -0.052 0.000 2.405 212 F HA 0.747 5.297 4.527 0.038 0.000 0.355 212 F C -0.735 175.124 175.800 0.099 0.000 1.121 212 F CA -1.136 56.809 58.000 -0.093 0.000 1.112 212 F CB 0.558 39.563 39.000 0.009 0.000 1.126 212 F HN 0.587 nan 8.300 nan 0.000 0.481 213 F N 5.824 125.337 119.950 -0.728 0.000 2.577 213 F HA 0.810 5.359 4.527 0.036 0.000 0.318 213 F C -1.761 173.641 175.800 -0.663 0.000 1.065 213 F CA -1.905 55.765 58.000 -0.549 0.000 0.929 213 F CB 0.996 39.789 39.000 -0.345 0.000 1.237 213 F HN 0.246 nan 8.300 nan 0.000 0.468 214 I N 3.055 123.388 120.570 -0.395 0.000 2.406 214 I HA 0.621 4.813 4.170 0.037 0.000 0.290 214 I C -0.511 175.536 176.117 -0.117 0.000 0.999 214 I CA -0.385 60.682 61.300 -0.389 0.000 1.124 214 I CB 1.940 39.768 38.000 -0.287 0.000 1.289 214 I HN 0.919 nan 8.210 nan 0.000 0.441 215 S N 4.167 119.799 115.700 -0.113 0.000 2.705 215 S HA 0.493 4.986 4.470 0.037 0.000 0.280 215 S C -0.988 173.606 174.600 -0.010 0.000 1.174 215 S CA -1.194 57.013 58.200 0.011 0.000 0.823 215 S CB 1.306 64.591 63.200 0.142 0.000 1.162 215 S HN 0.631 nan 8.310 nan 0.000 0.487 216 N N 0.834 119.542 118.700 0.014 0.000 2.479 216 N HA 0.076 4.838 4.740 0.037 0.000 0.257 216 N C 1.681 177.188 175.510 -0.005 0.000 1.232 216 N CA 0.063 53.120 53.050 0.011 0.000 0.920 216 N CB 0.481 38.977 38.487 0.015 0.000 1.105 216 N HN 0.907 nan 8.380 nan 0.000 0.444 217 I N -1.802 118.762 120.570 -0.009 0.000 2.479 217 I HA -0.270 3.922 4.170 0.037 0.000 0.258 217 I C 0.361 176.443 176.117 -0.058 0.000 1.165 217 I CA 1.682 62.959 61.300 -0.038 0.000 1.422 217 I CB -0.400 37.569 38.000 -0.051 0.000 1.087 217 I HN 0.459 nan 8.210 nan 0.000 0.441 218 D N 0.926 121.301 120.400 -0.042 0.000 2.670 218 D HA 0.131 4.793 4.640 0.037 0.000 0.255 218 D C 0.372 176.655 176.300 -0.028 0.000 1.286 218 D CA -0.316 53.656 54.000 -0.045 0.000 0.830 218 D CB -0.094 40.676 40.800 -0.050 0.000 1.065 218 D HN 0.229 nan 8.370 nan 0.000 0.486 219 S N 0.556 116.250 115.700 -0.010 0.000 2.549 219 S HA 0.395 4.887 4.470 0.037 0.000 0.283 219 S C 0.106 174.698 174.600 -0.015 0.000 1.320 219 S CA -0.270 57.928 58.200 -0.004 0.000 1.058 219 S CB 0.277 63.506 63.200 0.047 0.000 0.882 219 S HN 0.453 nan 8.310 nan 0.000 0.498 220 S N 4.489 120.160 115.700 -0.049 0.000 2.595 220 S HA 0.556 5.048 4.470 0.037 0.000 0.281 220 S C -0.387 174.153 174.600 -0.100 0.000 1.117 220 S CA -1.045 57.119 58.200 -0.060 0.000 0.873 220 S CB 0.593 63.765 63.200 -0.047 0.000 1.108 220 S HN 0.686 nan 8.310 nan 0.000 0.477 221 I N 2.409 122.915 120.570 -0.106 0.000 2.872 221 I HA 0.101 4.293 4.170 0.037 0.000 0.287 221 I C -2.090 173.964 176.117 -0.104 0.000 1.197 221 I CA -0.951 60.271 61.300 -0.130 0.000 1.390 221 I CB -0.414 37.521 38.000 -0.108 0.000 1.400 221 I HN 0.464 nan 8.210 nan 0.000 0.544 222 P HA 0.042 nan 4.420 nan 0.000 0.269 222 P C -0.524 176.739 177.300 -0.062 0.000 1.209 222 P CA -0.364 62.687 63.100 -0.081 0.000 0.776 222 P CB 0.487 32.135 31.700 -0.085 0.000 0.876 223 S N 1.185 116.859 115.700 -0.044 0.000 2.525 223 S HA 0.364 4.857 4.470 0.037 0.000 0.285 223 S C 1.203 175.784 174.600 -0.032 0.000 1.283 223 S CA 0.081 58.260 58.200 -0.036 0.000 1.072 223 S CB -0.481 62.703 63.200 -0.027 0.000 0.867 223 S HN 0.998 nan 8.310 nan 0.000 0.492 224 G N 2.240 111.020 108.800 -0.033 0.000 2.176 224 G HA2 -0.289 3.693 3.960 0.037 0.000 0.252 224 G HA3 -0.289 3.693 3.960 0.037 0.000 0.252 224 G C 0.408 175.287 174.900 -0.035 0.000 1.024 224 G CA 0.145 45.227 45.100 -0.030 0.000 0.755 224 G HN 1.650 nan 8.290 nan 0.000 0.507 225 S N -0.354 115.318 115.700 -0.047 0.000 2.685 225 S HA 0.410 4.902 4.470 0.037 0.000 0.240 225 S C 1.074 175.635 174.600 -0.065 0.000 0.967 225 S CA 0.625 58.794 58.200 -0.052 0.000 1.009 225 S CB -0.051 63.097 63.200 -0.086 0.000 0.776 225 S HN 1.315 nan 8.310 nan 0.000 0.467 226 T N -1.546 112.974 114.554 -0.058 0.000 2.813 226 T HA 0.607 4.979 4.350 0.037 0.000 0.297 226 T C 1.415 176.054 174.700 -0.103 0.000 1.036 226 T CA -0.056 62.010 62.100 -0.057 0.000 1.044 226 T CB 0.398 69.248 68.868 -0.030 0.000 0.993 226 T HN 0.948 nan 8.240 nan 0.000 0.535 227 G N 1.668 110.412 108.800 -0.093 0.000 2.634 227 G HA2 -0.436 3.546 3.960 0.037 0.000 0.318 227 G HA3 -0.436 3.546 3.960 0.037 0.000 0.318 227 G C 0.983 175.405 174.900 -0.796 0.000 1.207 227 G CA 0.855 45.789 45.100 -0.276 0.000 0.987 227 G HN 0.992 nan 8.290 nan 0.000 0.547 228 R N 0.677 120.637 120.500 -0.899 0.000 2.152 228 R HA 0.139 4.501 4.340 0.037 0.000 0.232 228 R C 2.601 178.717 176.300 -0.308 0.000 1.117 228 R CA 1.589 57.239 56.100 -0.750 0.000 0.981 228 R CB -0.400 29.647 30.300 -0.421 0.000 0.870 228 R HN 0.574 nan 8.270 nan 0.000 0.451 229 L N 0.957 122.068 121.223 -0.187 0.000 2.551 229 L HA -0.018 4.344 4.340 0.037 0.000 0.228 229 L C 0.941 177.849 176.870 0.064 0.000 1.153 229 L CA 0.356 55.198 54.840 0.003 0.000 0.851 229 L CB -0.212 41.853 42.059 0.010 0.000 0.959 229 L HN 0.286 nan 8.230 nan 0.000 0.451 230 L N -0.166 121.025 121.223 -0.054 0.000 4.491 230 L HA -0.337 4.025 4.340 0.037 0.000 0.433 230 L C 1.279 178.064 176.870 -0.141 0.000 1.135 230 L CA 0.427 55.234 54.840 -0.054 0.000 0.971 230 L CB -2.409 39.657 42.059 0.011 0.000 1.949 230 L HN 0.532 nan 8.230 nan 0.000 0.953 231 G N -1.220 107.491 108.800 -0.148 0.000 2.184 231 G HA2 -0.336 3.647 3.960 0.037 0.000 0.264 231 G HA3 -0.336 3.647 3.960 0.037 0.000 0.264 231 G C 0.629 175.308 174.900 -0.368 0.000 0.975 231 G CA 0.588 45.558 45.100 -0.218 0.000 0.642 231 G HN 0.411 nan 8.290 nan 0.000 0.536 232 L N -1.869 119.082 121.223 -0.453 0.000 2.388 232 L HA 0.462 4.824 4.340 0.037 0.000 0.209 232 L C 0.815 177.184 176.870 -0.835 0.000 1.061 232 L CA 0.176 54.525 54.840 -0.818 0.000 0.834 232 L CB 0.062 41.423 42.059 -1.165 0.000 1.029 232 L HN 0.131 nan 8.230 nan 0.000 0.473 233 F N 0.475 120.336 119.950 -0.149 0.000 2.469 233 F HA 0.380 4.929 4.527 0.036 0.000 0.332 233 F C -1.577 174.166 175.800 -0.095 0.000 1.103 233 F CA -2.247 55.690 58.000 -0.105 0.000 0.979 233 F CB 0.594 39.542 39.000 -0.088 0.000 1.137 233 F HN -0.281 nan 8.300 nan 0.000 0.463 234 P HA -0.002 nan 4.420 nan 0.000 0.227 234 P C -0.557 176.761 177.300 0.029 0.000 1.161 234 P CA 1.101 64.216 63.100 0.026 0.000 0.788 234 P CB 0.916 32.622 31.700 0.011 0.000 0.822 235 D N -1.901 118.532 120.400 0.054 0.000 2.717 235 D HA 0.312 4.975 4.640 0.037 0.000 0.223 235 D C -0.194 176.096 176.300 -0.016 0.000 1.240 235 D CA -0.469 53.537 54.000 0.011 0.000 0.801 235 D CB 2.027 42.827 40.800 -0.000 0.000 1.556 235 D HN -0.210 nan 8.370 nan 0.000 0.462 236 A N 1.896 124.681 122.820 -0.058 0.000 2.238 236 A HA 0.213 4.555 4.320 0.037 0.000 0.210 236 A C 0.813 178.344 177.584 -0.088 0.000 1.179 236 A CA 0.897 52.866 52.037 -0.114 0.000 0.827 236 A CB -0.198 18.734 19.000 -0.114 0.000 0.856 236 A HN 0.617 nan 8.150 nan 0.000 0.488 237 N N 0.000 118.668 118.700 -0.054 0.000 1.763 237 N HA 0.000 4.762 4.740 0.037 0.000 0.220 237 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 237 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667