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_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNXXXXXP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVX XXXXXQGSSV 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 0.005 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 D N 0.923 121.314 120.400 -0.015 0.000 2.360 2 D HA 0.436 5.089 4.640 0.022 0.000 0.242 2 D C -0.159 176.142 176.300 0.002 0.000 1.184 2 D CA 0.600 54.589 54.000 -0.018 0.000 0.930 2 D CB 0.660 41.427 40.800 -0.055 0.000 1.161 2 D HN 0.375 nan 8.370 nan 0.000 0.447 3 T N 1.785 116.351 114.554 0.020 0.000 2.738 3 T HA 0.346 4.709 4.350 0.022 0.000 0.298 3 T C 0.093 174.815 174.700 0.036 0.000 0.962 3 T CA -0.518 61.611 62.100 0.047 0.000 0.972 3 T CB 0.279 69.188 68.868 0.068 0.000 0.928 3 T HN 0.108 nan 8.240 nan 0.000 0.474 4 I N 4.096 124.690 120.570 0.040 0.000 2.433 4 I HA 0.459 4.642 4.170 0.022 0.000 0.292 4 I C -0.279 175.904 176.117 0.110 0.000 1.001 4 I CA -0.931 60.379 61.300 0.017 0.000 1.119 4 I CB 1.770 39.638 38.000 -0.220 0.000 1.289 4 I HN 0.279 nan 8.210 nan 0.000 0.438 5 V N 5.424 125.401 119.914 0.104 0.000 2.444 5 V HA 0.852 4.985 4.120 0.022 0.000 0.294 5 V C 0.056 176.238 176.094 0.147 0.000 1.022 5 V CA -0.381 62.006 62.300 0.145 0.000 0.850 5 V CB 1.690 33.589 31.823 0.127 0.000 0.992 5 V HN 0.935 nan 8.190 nan 0.000 0.426 6 A N 4.283 127.223 122.820 0.199 0.000 2.566 6 A HA 0.934 5.268 4.320 0.022 0.000 0.292 6 A C -1.409 176.318 177.584 0.237 0.000 1.112 6 A CA -0.606 51.555 52.037 0.207 0.000 0.707 6 A CB 2.371 21.476 19.000 0.175 0.000 1.302 6 A HN 0.634 nan 8.150 nan 0.000 0.409 7 V N 2.322 122.392 119.914 0.261 0.000 2.340 7 V HA 0.345 4.478 4.120 0.022 0.000 0.277 7 V C -0.557 175.627 176.094 0.149 0.000 1.017 7 V CA -0.379 62.056 62.300 0.225 0.000 0.820 7 V CB 0.683 32.682 31.823 0.293 0.000 1.028 7 V HN 1.001 nan 8.190 nan 0.000 0.436 8 E N 5.244 125.501 120.200 0.095 0.000 2.283 8 E HA 0.762 5.125 4.350 0.022 0.000 0.267 8 E C -0.886 175.661 176.600 -0.087 0.000 1.045 8 E CA -0.774 55.641 56.400 0.026 0.000 0.884 8 E CB 1.671 31.411 29.700 0.066 0.000 1.106 8 E HN 0.478 nan 8.360 nan 0.000 0.408 9 L N 2.512 123.635 121.223 -0.167 0.000 2.417 9 L HA 0.396 4.749 4.340 0.022 0.000 0.259 9 L C -1.098 175.747 176.870 -0.043 0.000 1.023 9 L CA -0.896 53.742 54.840 -0.337 0.000 0.901 9 L CB 0.492 42.101 42.059 -0.750 0.000 1.227 9 L HN 0.650 nan 8.230 nan 0.000 0.454 10 D N 0.315 120.693 120.400 -0.037 0.000 2.433 10 D HA 0.352 5.005 4.640 0.022 0.000 0.236 10 D C 0.357 176.685 176.300 0.047 0.000 1.026 10 D CA -0.551 53.493 54.000 0.074 0.000 0.884 10 D CB 2.283 43.180 40.800 0.162 0.000 1.384 10 D HN 0.303 nan 8.370 nan 0.000 0.477 11 T N -2.173 112.388 114.554 0.011 0.000 3.182 11 T HA 0.187 4.550 4.350 0.022 0.000 0.277 11 T C 0.028 174.636 174.700 -0.153 0.000 1.013 11 T CA -0.442 61.612 62.100 -0.077 0.000 0.900 11 T CB -0.929 67.845 68.868 -0.157 0.000 1.098 11 T HN 0.296 nan 8.240 nan 0.000 0.543 12 Y N 2.385 122.676 120.300 -0.014 0.000 2.346 12 Y HA 0.336 4.899 4.550 0.022 0.000 0.330 12 Y C -1.111 174.800 175.900 0.019 0.000 1.178 12 Y CA -1.853 56.247 58.100 -0.000 0.000 1.331 12 Y CB 0.702 39.169 38.460 0.012 0.000 1.253 12 Y HN 0.055 nan 8.280 nan 0.000 0.529 13 P HA -0.041 nan 4.420 nan 0.000 0.215 13 P C -0.371 176.986 177.300 0.095 0.000 1.160 13 P CA 0.598 63.762 63.100 0.108 0.000 0.869 13 P CB 0.176 31.932 31.700 0.094 0.000 0.782 21 S N 0.431 115.906 115.700 -0.376 0.000 2.967 21 S HA 0.329 4.812 4.470 0.022 0.000 0.254 21 S C -0.123 174.500 174.600 0.039 0.000 1.089 21 S CA -0.150 57.992 58.200 -0.096 0.000 1.183 21 S CB -1.409 61.816 63.200 0.041 0.000 0.848 21 S HN 0.436 nan 8.310 nan 0.000 0.477 22 Y N -3.348 117.031 120.300 0.131 0.000 2.677 22 Y HA 0.595 5.158 4.550 0.022 0.000 0.334 22 Y C -3.655 172.382 175.900 0.229 0.000 1.196 22 Y CA -3.338 54.842 58.100 0.133 0.000 1.059 22 Y CB -0.232 38.290 38.460 0.102 0.000 1.315 22 Y HN -0.211 nan 8.280 nan 0.000 0.455 23 P HA 0.211 nan 4.420 nan 0.000 0.268 23 P C -0.837 176.799 177.300 0.560 0.000 1.204 23 P CA 0.674 63.959 63.100 0.308 0.000 0.768 23 P CB 0.252 32.003 31.700 0.085 0.000 0.842 24 H N 1.384 120.744 119.070 0.485 0.000 2.960 24 H HA 0.553 5.122 4.556 0.022 0.000 0.323 24 H C -1.524 173.989 175.328 0.308 0.000 1.326 24 H CA -1.052 55.260 56.048 0.441 0.000 1.124 24 H CB 1.108 31.059 29.762 0.316 0.000 1.853 24 H HN 0.304 nan 8.280 nan 0.000 0.536 25 I N 0.914 121.667 120.570 0.306 0.000 2.406 25 I HA 0.639 4.822 4.170 0.022 0.000 0.290 25 I C -0.693 175.540 176.117 0.194 0.000 0.999 25 I CA -0.398 60.934 61.300 0.053 0.000 1.124 25 I CB 1.439 39.386 38.000 -0.089 0.000 1.289 25 I HN 0.842 nan 8.210 nan 0.000 0.441 26 G N 7.222 116.118 108.800 0.159 0.000 2.619 26 G HA2 0.604 4.577 3.960 0.022 0.000 0.296 26 G HA3 0.604 4.577 3.960 0.022 0.000 0.296 26 G C -1.436 173.526 174.900 0.104 0.000 1.334 26 G CA -0.621 44.573 45.100 0.157 0.000 0.934 26 G HN 0.546 nan 8.290 nan 0.000 0.476 27 I N 1.672 122.277 120.570 0.059 0.000 2.328 27 I HA 0.234 4.417 4.170 0.022 0.000 0.287 27 I C -0.988 175.133 176.117 0.007 0.000 1.012 27 I CA -0.687 60.652 61.300 0.065 0.000 1.195 27 I CB 1.584 39.624 38.000 0.066 0.000 1.350 27 I HN 0.221 nan 8.210 nan 0.000 0.464 28 D N 7.931 128.387 120.400 0.093 0.000 2.303 28 D HA 0.384 5.038 4.640 0.022 0.000 0.236 28 D C -0.211 176.181 176.300 0.152 0.000 1.068 28 D CA -0.202 53.853 54.000 0.093 0.000 0.830 28 D CB 2.174 43.095 40.800 0.203 0.000 1.109 28 D HN 0.177 nan 8.370 nan 0.000 0.496 29 I N 2.741 123.375 120.570 0.105 0.000 2.412 29 I HA 0.127 4.310 4.170 0.022 0.000 0.279 29 I C 0.918 177.127 176.117 0.153 0.000 1.063 29 I CA -0.340 61.056 61.300 0.159 0.000 1.193 29 I CB 0.308 38.425 38.000 0.194 0.000 1.370 29 I HN 0.458 nan 8.210 nan 0.000 0.479 30 K N 1.306 121.839 120.400 0.221 0.000 3.529 30 K HA -0.193 4.140 4.320 0.022 0.000 0.313 30 K C 0.408 177.153 176.600 0.243 0.000 1.316 30 K CA 1.082 57.515 56.287 0.244 0.000 0.988 30 K CB -0.807 31.783 32.500 0.149 0.000 1.252 30 K HN 0.571 nan 8.250 nan 0.000 0.438 31 S N -0.397 115.354 115.700 0.084 0.000 2.540 31 S HA 0.377 4.860 4.470 0.022 0.000 0.275 31 S C 0.398 174.537 174.600 -0.768 0.000 1.123 31 S CA -0.346 57.687 58.200 -0.279 0.000 0.907 31 S CB 2.366 65.472 63.200 -0.157 0.000 1.081 31 S HN 0.088 nan 8.310 nan 0.000 0.476 32 V N 4.469 123.615 119.914 -1.280 0.000 2.759 32 V HA 0.134 4.267 4.120 0.022 0.000 0.256 32 V C 0.860 176.684 176.094 -0.450 0.000 1.080 32 V CA 1.375 62.990 62.300 -1.141 0.000 1.101 32 V CB -0.480 30.817 31.823 -0.877 0.000 0.698 32 V HN 0.744 nan 8.190 nan 0.000 0.477 33 R N 1.685 121.984 120.500 -0.335 0.000 2.429 33 R HA 0.252 4.606 4.340 0.022 0.000 0.302 33 R C 0.515 176.717 176.300 -0.165 0.000 1.268 33 R CA -0.030 55.953 56.100 -0.195 0.000 1.090 33 R CB 0.198 30.406 30.300 -0.154 0.000 1.102 33 R HN 0.361 nan 8.270 nan 0.000 0.522 34 S N 2.585 118.206 115.700 -0.131 0.000 2.571 34 S HA -0.068 4.415 4.470 0.022 0.000 0.298 34 S C 1.189 175.689 174.600 -0.167 0.000 1.280 34 S CA -0.003 58.129 58.200 -0.114 0.000 1.052 34 S CB 0.578 63.745 63.200 -0.054 0.000 0.799 34 S HN 0.486 nan 8.310 nan 0.000 0.501 35 K N 0.928 121.169 120.400 -0.264 0.000 2.365 35 K HA 0.151 4.485 4.320 0.022 0.000 0.197 35 K C 0.360 176.714 176.600 -0.411 0.000 1.042 35 K CA 0.658 56.690 56.287 -0.426 0.000 0.987 35 K CB 0.004 31.977 32.500 -0.877 0.000 0.779 35 K HN 0.540 nan 8.250 nan 0.000 0.484 36 K N 0.229 120.455 120.400 -0.289 0.000 2.583 36 K HA 0.139 4.472 4.320 0.022 0.000 0.260 36 K C -1.285 175.291 176.600 -0.039 0.000 0.931 36 K CA -0.245 55.964 56.287 -0.130 0.000 0.849 36 K CB 1.225 33.672 32.500 -0.087 0.000 1.347 36 K HN 0.011 nan 8.250 nan 0.000 0.425 37 T N -0.038 114.520 114.554 0.006 0.000 2.831 37 T HA 0.971 5.334 4.350 0.022 0.000 0.287 37 T C -0.943 173.830 174.700 0.121 0.000 1.070 37 T CA -0.651 61.489 62.100 0.067 0.000 1.010 37 T CB 1.751 70.600 68.868 -0.032 0.000 1.264 37 T HN 0.840 nan 8.240 nan 0.000 0.532 38 A N 0.611 123.552 122.820 0.201 0.000 2.589 38 A HA 0.686 5.019 4.320 0.022 0.000 0.296 38 A C -0.720 177.054 177.584 0.317 0.000 1.062 38 A CA -1.004 51.159 52.037 0.210 0.000 0.686 38 A CB 1.388 20.484 19.000 0.159 0.000 1.282 38 A HN 1.030 nan 8.150 nan 0.000 0.404 39 K N 0.990 121.539 120.400 0.247 0.000 2.447 39 K HA 0.172 4.505 4.320 0.022 0.000 0.281 39 K C -1.150 175.657 176.600 0.344 0.000 1.031 39 K CA 0.209 56.636 56.287 0.234 0.000 1.019 39 K CB 0.368 32.846 32.500 -0.035 0.000 0.918 39 K HN 0.622 nan 8.250 nan 0.000 0.476 40 W N 5.133 126.545 121.300 0.187 0.000 2.600 40 W HA 0.323 4.997 4.660 0.023 0.000 0.325 40 W C -1.184 175.423 176.519 0.147 0.000 1.034 40 W CA -1.155 56.290 57.345 0.165 0.000 1.226 40 W CB 0.957 30.518 29.460 0.169 0.000 1.379 40 W HN 0.495 nan 8.180 nan 0.000 0.466 41 N N 6.327 124.952 118.700 -0.125 0.000 3.034 41 N HA 0.049 4.802 4.740 0.022 0.000 0.265 41 N C 0.286 175.391 175.510 -0.674 0.000 1.166 41 N CA -0.204 52.664 53.050 -0.303 0.000 1.081 41 N CB 0.136 38.563 38.487 -0.099 0.000 1.378 41 N HN 0.333 nan 8.380 nan 0.000 0.520 42 M N 1.412 120.329 119.600 -1.138 0.000 2.501 42 M HA -0.080 4.413 4.480 0.022 0.000 0.363 42 M C -0.329 175.604 176.300 -0.612 0.000 1.708 42 M CA 0.775 55.340 55.300 -1.224 0.000 1.078 42 M CB -0.524 31.453 32.600 -1.039 0.000 2.107 42 M HN 0.368 nan 8.290 nan 0.000 0.466 43 Q N 4.235 123.651 119.800 -0.641 0.000 2.421 43 Q HA 0.208 4.561 4.340 0.022 0.000 0.242 43 Q C -0.144 175.634 176.000 -0.369 0.000 1.024 43 Q CA -0.422 54.990 55.803 -0.651 0.000 0.891 43 Q CB 0.646 28.705 28.738 -1.132 0.000 1.222 43 Q HN 0.566 nan 8.270 nan 0.000 0.483 44 N N 1.208 119.773 118.700 -0.226 0.000 2.412 44 N HA -0.053 4.700 4.740 0.022 0.000 0.258 44 N C 0.946 176.402 175.510 -0.090 0.000 1.236 44 N CA 1.816 54.799 53.050 -0.112 0.000 0.882 44 N CB 0.825 39.257 38.487 -0.092 0.000 1.066 44 N HN 0.895 nan 8.380 nan 0.000 0.465 45 G N 3.244 112.026 108.800 -0.030 0.000 2.417 45 G HA2 -0.259 3.714 3.960 0.022 0.000 0.233 45 G HA3 -0.259 3.714 3.960 0.022 0.000 0.233 45 G C -0.003 174.890 174.900 -0.011 0.000 1.103 45 G CA 0.188 45.278 45.100 -0.016 0.000 0.647 45 G HN 0.611 nan 8.290 nan 0.000 0.512 46 K N 0.899 121.268 120.400 -0.050 0.000 2.258 46 K HA 0.515 4.849 4.320 0.022 0.000 0.264 46 K C 0.378 177.045 176.600 0.111 0.000 1.007 46 K CA -0.335 55.945 56.287 -0.012 0.000 0.941 46 K CB 1.886 34.299 32.500 -0.144 0.000 0.966 46 K HN 0.203 nan 8.250 nan 0.000 0.480 47 V N 1.750 121.713 119.914 0.082 0.000 2.461 47 V HA 0.305 4.439 4.120 0.022 0.000 0.275 47 V C 0.857 176.836 176.094 -0.191 0.000 1.047 47 V CA -0.424 61.843 62.300 -0.055 0.000 0.955 47 V CB 1.115 32.908 31.823 -0.050 0.000 0.988 47 V HN 0.883 nan 8.190 nan 0.000 0.471 48 G N 2.955 111.246 108.800 -0.849 0.000 2.489 48 G HA2 0.660 4.633 3.960 0.022 0.000 0.327 48 G HA3 0.660 4.633 3.960 0.022 0.000 0.327 48 G C -0.724 173.577 174.900 -0.999 0.000 1.189 48 G CA -0.454 43.803 45.100 -1.405 0.000 0.962 48 G HN 0.569 nan 8.290 nan 0.000 0.486 49 T N 0.150 114.374 114.554 -0.551 0.000 2.879 49 T HA 0.629 4.992 4.350 0.022 0.000 0.290 49 T C -0.148 174.302 174.700 -0.416 0.000 0.993 49 T CA -0.091 61.781 62.100 -0.380 0.000 0.975 49 T CB 1.484 70.140 68.868 -0.353 0.000 0.981 49 T HN 0.891 nan 8.240 nan 0.000 0.439 50 A N 3.127 125.564 122.820 -0.638 0.000 2.305 50 A HA 0.704 5.037 4.320 0.022 0.000 0.322 50 A C -0.707 176.534 177.584 -0.571 0.000 1.187 50 A CA -0.655 50.972 52.037 -0.683 0.000 0.825 50 A CB 0.552 18.864 19.000 -1.146 0.000 1.164 50 A HN 0.876 nan 8.150 nan 0.000 0.498 51 H N 2.495 121.483 119.070 -0.137 0.000 2.762 51 H HA 0.410 4.979 4.556 0.022 0.000 0.310 51 H C -1.145 174.175 175.328 -0.013 0.000 1.004 51 H CA -0.171 55.847 56.048 -0.049 0.000 1.267 51 H CB 1.084 30.825 29.762 -0.034 0.000 1.437 51 H HN 0.529 nan 8.280 nan 0.000 0.498 52 I N 5.400 126.043 120.570 0.121 0.000 2.377 52 I HA 0.354 4.538 4.170 0.022 0.000 0.293 52 I C 0.396 176.597 176.117 0.140 0.000 0.987 52 I CA -0.605 60.777 61.300 0.137 0.000 1.185 52 I CB 1.441 39.511 38.000 0.117 0.000 1.341 52 I HN 0.413 nan 8.210 nan 0.000 0.455 53 I N 3.326 123.942 120.570 0.078 0.000 2.969 53 I HA 0.680 4.863 4.170 0.022 0.000 0.307 53 I C -1.699 174.295 176.117 -0.206 0.000 1.149 53 I CA -1.020 60.229 61.300 -0.086 0.000 1.008 53 I CB 2.505 40.459 38.000 -0.077 0.000 1.232 53 I HN 0.617 nan 8.210 nan 0.000 0.435 54 Y N 3.425 123.337 120.300 -0.647 0.000 2.565 54 Y HA 0.534 5.096 4.550 0.021 0.000 0.330 54 Y C -2.060 173.572 175.900 -0.447 0.000 1.150 54 Y CA -0.644 57.093 58.100 -0.605 0.000 1.055 54 Y CB 1.920 39.813 38.460 -0.946 0.000 1.337 54 Y HN 0.951 nan 8.280 nan 0.000 0.457 55 N N 0.777 118.888 118.700 -0.981 0.000 2.324 55 N HA 0.272 5.025 4.740 0.022 0.000 0.285 55 N C -0.346 174.705 175.510 -0.765 0.000 1.076 55 N CA -0.191 52.492 53.050 -0.612 0.000 0.864 55 N CB 1.864 40.150 38.487 -0.337 0.000 1.632 55 N HN 0.530 nan 8.380 nan 0.000 0.478 56 S N 0.715 116.206 115.700 -0.347 0.000 2.440 56 S HA -0.164 4.319 4.470 0.022 0.000 0.238 56 S C 1.384 175.875 174.600 -0.180 0.000 1.010 56 S CA 1.185 59.279 58.200 -0.177 0.000 0.972 56 S CB -0.571 62.635 63.200 0.010 0.000 0.774 56 S HN 0.383 nan 8.310 nan 0.000 0.501 57 V N 2.626 122.428 119.914 -0.186 0.000 2.270 57 V HA -0.129 4.004 4.120 0.022 0.000 0.245 57 V C 2.360 178.358 176.094 -0.160 0.000 1.043 57 V CA 2.155 64.370 62.300 -0.142 0.000 1.014 57 V CB -0.738 31.012 31.823 -0.121 0.000 0.645 57 V HN 0.446 nan 8.190 nan 0.000 0.447 58 D N -0.459 119.812 120.400 -0.216 0.000 2.277 58 D HA -0.022 4.632 4.640 0.022 0.000 0.208 58 D C 0.998 177.173 176.300 -0.208 0.000 0.962 58 D CA 0.271 54.153 54.000 -0.196 0.000 0.865 58 D CB -0.228 40.453 40.800 -0.199 0.000 0.939 58 D HN 0.441 nan 8.370 nan 0.000 0.510 59 K N 0.188 120.404 120.400 -0.307 0.000 3.278 59 K HA -0.260 4.074 4.320 0.022 0.000 0.270 59 K C 0.060 176.597 176.600 -0.104 0.000 0.955 59 K CA 0.280 56.450 56.287 -0.195 0.000 0.723 59 K CB -1.187 31.274 32.500 -0.065 0.000 1.382 59 K HN 0.119 nan 8.250 nan 0.000 0.461 60 R N 1.213 121.605 120.500 -0.181 0.000 2.500 60 R HA 0.328 4.681 4.340 0.022 0.000 0.299 60 R C -1.370 174.971 176.300 0.069 0.000 1.038 60 R CA -0.868 55.208 56.100 -0.040 0.000 0.903 60 R CB 0.916 31.170 30.300 -0.076 0.000 1.177 60 R HN 0.143 nan 8.270 nan 0.000 0.455 61 L N 3.198 124.574 121.223 0.255 0.000 2.305 61 L HA 0.581 4.934 4.340 0.022 0.000 0.281 61 L C -1.129 175.868 176.870 0.212 0.000 1.085 61 L CA 0.617 55.651 54.840 0.324 0.000 0.813 61 L CB 1.604 43.903 42.059 0.400 0.000 1.157 61 L HN 0.758 nan 8.230 nan 0.000 0.436 62 S N 3.575 119.370 115.700 0.158 0.000 2.541 62 S HA 0.947 5.430 4.470 0.022 0.000 0.280 62 S C -0.908 173.765 174.600 0.122 0.000 1.112 62 S CA -0.421 57.851 58.200 0.120 0.000 0.925 62 S CB 1.781 65.018 63.200 0.062 0.000 1.067 62 S HN 0.952 nan 8.310 nan 0.000 0.479 63 A N 1.664 124.551 122.820 0.111 0.000 2.454 63 A HA 0.935 5.268 4.320 0.022 0.000 0.302 63 A C -1.417 176.205 177.584 0.064 0.000 1.079 63 A CA -0.798 51.295 52.037 0.094 0.000 0.731 63 A CB 1.425 20.481 19.000 0.093 0.000 1.299 63 A HN 0.728 nan 8.150 nan 0.000 0.413 64 V N 1.245 121.192 119.914 0.055 0.000 2.655 64 V HA 0.449 4.582 4.120 0.022 0.000 0.301 64 V C -0.857 175.235 176.094 -0.004 0.000 1.082 64 V CA -0.526 61.807 62.300 0.055 0.000 0.899 64 V CB 1.540 33.429 31.823 0.110 0.000 1.014 64 V HN 0.737 nan 8.190 nan 0.000 0.429 65 V N 4.033 123.919 119.914 -0.047 0.000 2.459 65 V HA 0.851 4.984 4.120 0.022 0.000 0.295 65 V C 0.126 176.215 176.094 -0.007 0.000 1.029 65 V CA -0.198 62.036 62.300 -0.111 0.000 0.874 65 V CB 1.977 33.635 31.823 -0.275 0.000 0.985 65 V HN 1.063 nan 8.190 nan 0.000 0.438 66 S N 3.878 119.527 115.700 -0.085 0.000 2.618 66 S HA 0.852 5.335 4.470 0.022 0.000 0.277 66 S C -1.540 172.933 174.600 -0.211 0.000 1.138 66 S CA -0.784 57.399 58.200 -0.028 0.000 0.844 66 S CB 1.887 65.112 63.200 0.042 0.000 1.127 66 S HN 0.397 nan 8.310 nan 0.000 0.474 67 Y N 0.010 120.347 120.300 0.062 0.000 2.570 67 Y HA 0.625 5.189 4.550 0.023 0.000 0.345 67 Y C -2.624 173.281 175.900 0.008 0.000 1.014 67 Y CA -2.181 55.924 58.100 0.008 0.000 1.063 67 Y CB 1.563 40.035 38.460 0.020 0.000 1.272 67 Y HN 0.488 nan 8.280 nan 0.000 0.477 68 P HA 0.080 nan 4.420 nan 0.000 0.271 68 P C -0.075 177.276 177.300 0.084 0.000 1.216 68 P CA 0.379 63.533 63.100 0.091 0.000 0.771 68 P CB 0.405 32.144 31.700 0.065 0.000 0.864 69 N N -0.379 118.359 118.700 0.063 0.000 2.713 69 N HA -0.228 4.525 4.740 0.022 0.000 0.251 69 N C -0.222 175.322 175.510 0.056 0.000 1.117 69 N CA 1.308 54.386 53.050 0.047 0.000 0.770 69 N CB -1.197 37.309 38.487 0.031 0.000 1.137 69 N HN 0.511 nan 8.380 nan 0.000 0.566 70 A N -0.809 122.065 122.820 0.090 0.000 3.184 70 A HA 0.575 4.909 4.320 0.022 0.000 0.206 70 A C 0.034 177.687 177.584 0.116 0.000 1.262 70 A CA 0.045 52.146 52.037 0.106 0.000 0.891 70 A CB 0.382 19.480 19.000 0.164 0.000 1.526 70 A HN 0.348 nan 8.150 nan 0.000 0.508 71 D N -0.401 120.085 120.400 0.145 0.000 2.433 71 D HA 0.484 5.137 4.640 0.022 0.000 0.255 71 D C -0.794 175.613 176.300 0.179 0.000 1.226 71 D CA -0.045 54.041 54.000 0.144 0.000 1.015 71 D CB 0.937 41.826 40.800 0.148 0.000 1.091 71 D HN 0.190 nan 8.370 nan 0.000 0.527 72 S N -1.001 114.796 115.700 0.161 0.000 2.706 72 S HA 0.541 5.024 4.470 0.022 0.000 0.270 72 S C -0.826 173.863 174.600 0.148 0.000 1.163 72 S CA -0.895 57.396 58.200 0.152 0.000 1.042 72 S CB 1.330 64.594 63.200 0.107 0.000 1.079 72 S HN 0.770 nan 8.310 nan 0.000 0.474 73 A N 2.770 125.697 122.820 0.179 0.000 2.289 73 A HA 0.770 5.103 4.320 0.022 0.000 0.298 73 A C 0.460 178.098 177.584 0.091 0.000 1.208 73 A CA -0.463 51.669 52.037 0.159 0.000 0.845 73 A CB 0.158 19.296 19.000 0.230 0.000 1.125 73 A HN 0.772 nan 8.150 nan 0.000 0.517 74 T N -0.750 113.857 114.554 0.088 0.000 2.876 74 T HA 0.655 5.018 4.350 0.022 0.000 0.289 74 T C -0.959 173.789 174.700 0.081 0.000 1.014 74 T CA -0.737 61.406 62.100 0.072 0.000 0.986 74 T CB 1.437 70.343 68.868 0.064 0.000 1.021 74 T HN 1.565 nan 8.240 nan 0.000 0.458 75 V N 2.094 122.059 119.914 0.084 0.000 2.711 75 V HA 0.704 4.838 4.120 0.022 0.000 0.304 75 V C -1.016 175.151 176.094 0.121 0.000 1.097 75 V CA -0.272 62.088 62.300 0.101 0.000 0.906 75 V CB 2.118 34.002 31.823 0.102 0.000 1.015 75 V HN 1.234 nan 8.190 nan 0.000 0.427 76 S N 5.592 121.372 115.700 0.135 0.000 2.607 76 S HA 0.859 5.342 4.470 0.022 0.000 0.303 76 S C -1.650 173.106 174.600 0.260 0.000 1.086 76 S CA -0.512 57.785 58.200 0.162 0.000 0.995 76 S CB 1.935 65.198 63.200 0.106 0.000 1.084 76 S HN 0.906 nan 8.310 nan 0.000 0.507 77 Y N 1.234 121.587 120.300 0.088 0.000 2.313 77 Y HA 0.226 4.790 4.550 0.022 0.000 0.320 77 Y C -1.747 174.213 175.900 0.099 0.000 1.171 77 Y CA -1.110 57.043 58.100 0.089 0.000 1.093 77 Y CB 0.859 39.381 38.460 0.103 0.000 1.224 77 Y HN 0.588 nan 8.280 nan 0.000 0.421 78 D N 5.297 125.504 120.400 -0.323 0.000 2.363 78 D HA 0.317 4.970 4.640 0.022 0.000 0.263 78 D C -0.715 175.302 176.300 -0.472 0.000 1.258 78 D CA 0.841 54.664 54.000 -0.295 0.000 0.907 78 D CB 1.515 42.187 40.800 -0.214 0.000 1.107 78 D HN 0.317 nan 8.370 nan 0.000 0.495 79 V N 2.485 122.299 119.914 -0.168 0.000 2.891 79 V HA 0.153 4.286 4.120 0.022 0.000 0.304 79 V C -1.656 174.512 176.094 0.124 0.000 1.171 79 V CA -0.892 61.368 62.300 -0.067 0.000 0.943 79 V CB 2.716 34.560 31.823 0.035 0.000 1.037 79 V HN 0.287 nan 8.190 nan 0.000 0.427 80 D N 4.897 125.340 120.400 0.073 0.000 2.428 80 D HA 0.349 5.002 4.640 0.022 0.000 0.221 80 D C 1.135 177.475 176.300 0.068 0.000 1.123 80 D CA -0.157 53.902 54.000 0.098 0.000 0.869 80 D CB 1.075 41.879 40.800 0.007 0.000 1.032 80 D HN 0.539 nan 8.370 nan 0.000 0.506 81 L N 2.292 123.570 121.223 0.092 0.000 2.450 81 L HA -0.100 4.253 4.340 0.022 0.000 0.224 81 L C 1.166 178.045 176.870 0.015 0.000 1.149 81 L CA 0.594 55.454 54.840 0.034 0.000 0.816 81 L CB -0.112 41.892 42.059 -0.091 0.000 0.932 81 L HN 0.325 nan 8.230 nan 0.000 0.449 82 D N -0.009 120.280 120.400 -0.184 0.000 2.218 82 D HA -0.137 4.516 4.640 0.022 0.000 0.204 82 D C 1.879 177.931 176.300 -0.414 0.000 0.976 82 D CA 0.874 54.447 54.000 -0.712 0.000 0.853 82 D CB -0.048 40.315 40.800 -0.728 0.000 0.939 82 D HN 0.268 nan 8.370 nan 0.000 0.481 83 N N -0.589 118.014 118.700 -0.161 0.000 2.405 83 N HA 0.000 4.754 4.740 0.022 0.000 0.175 83 N C 1.544 177.074 175.510 0.033 0.000 1.051 83 N CA 0.210 53.223 53.050 -0.062 0.000 0.899 83 N CB 0.749 39.211 38.487 -0.042 0.000 1.000 83 N HN 0.117 nan 8.380 nan 0.000 0.451 84 V N 0.870 120.826 119.914 0.070 0.000 2.521 84 V HA 0.153 4.286 4.120 0.022 0.000 0.239 84 V C 1.144 177.333 176.094 0.158 0.000 1.053 84 V CA 0.595 62.962 62.300 0.111 0.000 1.073 84 V CB 0.089 31.982 31.823 0.116 0.000 0.746 84 V HN 0.028 nan 8.190 nan 0.000 0.476 85 L N 1.932 123.285 121.223 0.217 0.000 2.399 85 L HA 0.378 4.732 4.340 0.022 0.000 0.265 85 L C -2.111 175.003 176.870 0.407 0.000 1.089 85 L CA -1.708 53.288 54.840 0.260 0.000 0.802 85 L CB 0.866 43.057 42.059 0.221 0.000 1.180 85 L HN 0.127 nan 8.230 nan 0.000 0.454 86 P HA 0.048 nan 4.420 nan 0.000 0.274 86 P C 0.053 177.278 177.300 -0.125 0.000 1.256 86 P CA -0.374 62.835 63.100 0.182 0.000 0.795 86 P CB 0.939 32.696 31.700 0.096 0.000 1.038 87 E N -0.025 119.860 120.200 -0.524 0.000 2.077 87 E HA -0.136 4.227 4.350 0.022 0.000 0.193 87 E C -0.264 175.879 176.600 -0.762 0.000 0.989 87 E CA 1.058 56.650 56.400 -1.346 0.000 0.800 87 E CB -0.010 29.038 29.700 -1.087 0.000 0.746 87 E HN 0.406 nan 8.360 nan 0.000 0.452 88 W N 0.836 121.950 121.300 -0.310 0.000 2.429 88 W HA 0.352 5.024 4.660 0.020 0.000 0.314 88 W C -0.226 176.214 176.519 -0.131 0.000 1.062 88 W CA -0.816 56.414 57.345 -0.193 0.000 1.211 88 W CB 1.312 30.646 29.460 -0.209 0.000 1.305 88 W HN -0.156 nan 8.180 nan 0.000 0.476 89 V N 0.940 120.904 119.914 0.084 0.000 3.119 89 V HA 0.738 4.871 4.120 0.022 0.000 0.311 89 V C -0.938 175.163 176.094 0.011 0.000 1.259 89 V CA -1.776 60.535 62.300 0.019 0.000 1.067 89 V CB 2.232 34.024 31.823 -0.052 0.000 1.123 89 V HN 0.499 nan 8.190 nan 0.000 0.463 90 R N -0.140 120.316 120.500 -0.074 0.000 2.621 90 R HA 0.762 5.115 4.340 0.022 0.000 0.284 90 R C -1.104 175.025 176.300 -0.286 0.000 0.998 90 R CA -0.428 55.606 56.100 -0.109 0.000 0.895 90 R CB 2.286 32.532 30.300 -0.089 0.000 1.195 90 R HN 1.058 nan 8.270 nan 0.000 0.450 91 V N -0.029 119.690 119.914 -0.325 0.000 2.834 91 V HA 1.039 5.172 4.120 0.022 0.000 0.313 91 V C 0.169 175.986 176.094 -0.462 0.000 1.060 91 V CA -0.208 61.754 62.300 -0.564 0.000 0.989 91 V CB 1.545 32.987 31.823 -0.636 0.000 1.041 91 V HN 0.887 nan 8.190 nan 0.000 0.459 92 G N 1.487 109.772 108.800 -0.858 0.000 2.488 92 G HA2 0.587 4.560 3.960 0.022 0.000 0.301 92 G HA3 0.587 4.560 3.960 0.022 0.000 0.301 92 G C -1.952 172.522 174.900 -0.708 0.000 1.339 92 G CA -1.013 43.713 45.100 -0.623 0.000 0.803 92 G HN 0.876 nan 8.290 nan 0.000 0.482 93 L N 0.361 121.321 121.223 -0.438 0.000 2.381 93 L HA 0.787 5.140 4.340 0.022 0.000 0.268 93 L C 0.053 176.888 176.870 -0.059 0.000 0.997 93 L CA -0.826 53.780 54.840 -0.390 0.000 0.818 93 L CB 2.224 43.799 42.059 -0.807 0.000 1.310 93 L HN 0.568 nan 8.230 nan 0.000 0.416 94 S N 1.083 116.733 115.700 -0.083 0.000 2.634 94 S HA 0.967 5.450 4.470 0.022 0.000 0.296 94 S C -1.324 173.199 174.600 -0.128 0.000 1.104 94 S CA -0.275 57.839 58.200 -0.143 0.000 0.920 94 S CB 2.090 65.101 63.200 -0.316 0.000 1.111 94 S HN 0.775 nan 8.310 nan 0.000 0.493 95 A N 1.474 124.232 122.820 -0.103 0.000 2.594 95 A HA 0.760 5.094 4.320 0.022 0.000 0.296 95 A C -1.139 176.437 177.584 -0.012 0.000 1.061 95 A CA -0.548 51.464 52.037 -0.042 0.000 0.689 95 A CB 1.218 20.197 19.000 -0.035 0.000 1.280 95 A HN 1.384 nan 8.150 nan 0.000 0.406 96 S N -0.016 115.718 115.700 0.056 0.000 2.536 96 S HA 0.851 5.334 4.470 0.022 0.000 0.271 96 S C -0.457 174.258 174.600 0.190 0.000 1.134 96 S CA -0.053 58.204 58.200 0.095 0.000 0.897 96 S CB 1.430 64.670 63.200 0.067 0.000 1.094 96 S HN 1.878 nan 8.310 nan 0.000 0.473 97 T N -0.138 114.513 114.554 0.161 0.000 2.918 97 T HA 0.835 5.198 4.350 0.022 0.000 0.286 97 T C 0.777 175.615 174.700 0.231 0.000 1.026 97 T CA -0.327 61.873 62.100 0.167 0.000 1.031 97 T CB 1.323 70.252 68.868 0.102 0.000 1.046 97 T HN 0.937 nan 8.240 nan 0.000 0.479 98 G N 0.797 109.749 108.800 0.253 0.000 3.137 98 G HA2 0.370 4.344 3.960 0.022 0.000 0.163 98 G HA3 0.370 4.344 3.960 0.022 0.000 0.163 98 G C 0.531 175.532 174.900 0.167 0.000 1.602 98 G CA -0.765 44.519 45.100 0.307 0.000 1.067 98 G HN 0.643 nan 8.290 nan 0.000 0.568 99 L N 0.336 121.587 121.223 0.047 0.000 2.599 99 L HA 0.269 4.623 4.340 0.022 0.000 0.230 99 L C -0.102 176.522 176.870 -0.410 0.000 1.141 99 L CA 0.452 55.150 54.840 -0.237 0.000 0.877 99 L CB -1.214 40.606 42.059 -0.399 0.000 1.009 99 L HN 0.241 nan 8.230 nan 0.000 0.447 100 Y N -0.231 120.044 120.300 -0.042 0.000 2.376 100 Y HA 0.298 4.861 4.550 0.022 0.000 0.325 100 Y C 0.871 176.754 175.900 -0.029 0.000 1.199 100 Y CA -0.857 57.212 58.100 -0.051 0.000 1.206 100 Y CB 0.764 39.170 38.460 -0.090 0.000 1.229 100 Y HN -0.167 nan 8.280 nan 0.000 0.480 101 K N 3.339 123.807 120.400 0.115 0.000 2.285 101 K HA 0.233 4.566 4.320 0.022 0.000 0.286 101 K C -0.812 175.838 176.600 0.082 0.000 1.072 101 K CA -0.086 56.242 56.287 0.069 0.000 0.913 101 K CB 0.217 32.743 32.500 0.043 0.000 1.067 101 K HN 0.936 nan 8.250 nan 0.000 0.479 102 E N 1.278 121.517 120.200 0.065 0.000 2.409 102 E HA 0.222 4.585 4.350 0.022 0.000 0.280 102 E C -1.441 175.188 176.600 0.048 0.000 1.079 102 E CA -1.052 55.381 56.400 0.055 0.000 0.840 102 E CB 1.063 30.793 29.700 0.050 0.000 1.309 102 E HN 0.474 nan 8.360 nan 0.000 0.447 103 T N -1.106 113.479 114.554 0.051 0.000 2.908 103 T HA 0.595 4.958 4.350 0.022 0.000 0.290 103 T C -0.658 174.084 174.700 0.070 0.000 1.034 103 T CA -1.009 61.121 62.100 0.049 0.000 1.010 103 T CB 1.018 69.911 68.868 0.043 0.000 1.068 103 T HN 0.509 nan 8.240 nan 0.000 0.481 104 N N 0.789 119.524 118.700 0.057 0.000 2.804 104 N HA 0.354 5.107 4.740 0.022 0.000 0.251 104 N C -1.229 174.309 175.510 0.046 0.000 1.250 104 N CA -0.560 52.535 53.050 0.076 0.000 0.820 104 N CB 1.234 39.748 38.487 0.045 0.000 1.156 104 N HN 0.594 nan 8.380 nan 0.000 0.512 105 T N 1.984 116.585 114.554 0.077 0.000 2.744 105 T HA 0.325 4.688 4.350 0.022 0.000 0.291 105 T C 0.234 174.981 174.700 0.078 0.000 0.957 105 T CA -0.339 61.784 62.100 0.039 0.000 1.002 105 T CB 0.847 69.742 68.868 0.046 0.000 0.919 105 T HN 0.163 nan 8.240 nan 0.000 0.468 106 I N 5.053 125.611 120.570 -0.020 0.000 2.304 106 I HA 0.155 4.338 4.170 0.022 0.000 0.291 106 I C 0.618 176.785 176.117 0.082 0.000 1.018 106 I CA -0.545 60.780 61.300 0.042 0.000 1.260 106 I CB 1.131 39.052 38.000 -0.131 0.000 1.390 106 I HN 0.516 nan 8.210 nan 0.000 0.475 107 L N 4.716 126.078 121.223 0.231 0.000 2.209 107 L HA 0.046 4.399 4.340 0.022 0.000 0.207 107 L C 1.049 178.204 176.870 0.476 0.000 1.094 107 L CA 0.916 55.930 54.840 0.289 0.000 0.790 107 L CB -0.508 41.669 42.059 0.197 0.000 0.932 107 L HN 0.787 nan 8.230 nan 0.000 0.447 108 S N -3.129 112.880 115.700 0.514 0.000 2.565 108 S HA 0.563 5.046 4.470 0.022 0.000 0.269 108 S C -1.970 173.063 174.600 0.722 0.000 1.153 108 S CA -0.764 57.778 58.200 0.569 0.000 0.835 108 S CB 1.962 65.382 63.200 0.366 0.000 1.122 108 S HN 0.086 nan 8.310 nan 0.000 0.462 109 W N 2.104 123.697 121.300 0.489 0.000 3.827 109 W HA 0.653 5.327 4.660 0.024 0.000 0.307 109 W C -1.526 175.306 176.519 0.520 0.000 1.204 109 W CA -0.217 57.444 57.345 0.527 0.000 1.250 109 W CB 1.438 31.242 29.460 0.573 0.000 1.281 109 W HN 1.332 nan 8.180 nan 0.000 0.494 110 S N 4.473 120.449 115.700 0.459 0.000 2.546 110 S HA 0.877 5.360 4.470 0.022 0.000 0.274 110 S C -1.673 172.824 174.600 -0.172 0.000 1.121 110 S CA -0.630 57.572 58.200 0.003 0.000 0.887 110 S CB 2.762 65.988 63.200 0.045 0.000 1.094 110 S HN 0.571 nan 8.310 nan 0.000 0.474 111 F N 0.588 119.950 119.950 -0.980 0.000 2.613 111 F HA 0.754 5.295 4.527 0.023 0.000 0.310 111 F C -1.186 174.270 175.800 -0.572 0.000 1.085 111 F CA -0.071 57.426 58.000 -0.839 0.000 0.945 111 F CB 2.371 40.506 39.000 -1.442 0.000 1.298 111 F HN 0.762 nan 8.300 nan 0.000 0.455 112 T N 2.950 116.960 114.554 -0.906 0.000 3.109 112 T HA 0.459 4.823 4.350 0.022 0.000 0.311 112 T C -1.451 172.798 174.700 -0.751 0.000 1.011 112 T CA -0.671 61.106 62.100 -0.539 0.000 1.026 112 T CB 1.490 70.236 68.868 -0.203 0.000 1.047 112 T HN 0.561 nan 8.240 nan 0.000 0.448 113 S N 2.500 117.923 115.700 -0.461 0.000 2.500 113 S HA 0.732 5.216 4.470 0.022 0.000 0.301 113 S C -1.264 173.286 174.600 -0.083 0.000 1.092 113 S CA -0.774 57.290 58.200 -0.227 0.000 1.030 113 S CB 0.699 63.879 63.200 -0.035 0.000 1.031 113 S HN 0.578 nan 8.310 nan 0.000 0.483 114 K N 3.290 123.668 120.400 -0.037 0.000 2.482 114 K HA 0.497 4.830 4.320 0.022 0.000 0.251 114 K C -1.527 175.062 176.600 -0.017 0.000 0.936 114 K CA -0.504 55.765 56.287 -0.030 0.000 0.791 114 K CB 1.854 34.327 32.500 -0.046 0.000 1.213 114 K HN 0.475 nan 8.250 nan 0.000 0.428 115 L N 3.735 124.940 121.223 -0.029 0.000 2.316 115 L HA 0.424 4.777 4.340 0.022 0.000 0.280 115 L C -0.617 176.240 176.870 -0.021 0.000 1.006 115 L CA -0.730 54.084 54.840 -0.043 0.000 0.836 115 L CB 1.255 43.249 42.059 -0.108 0.000 1.221 115 L HN 0.396 nan 8.230 nan 0.000 0.418 116 K N 2.480 122.872 120.400 -0.013 0.000 2.293 116 K HA 0.442 4.776 4.320 0.022 0.000 0.267 116 K C -0.347 176.252 176.600 -0.002 0.000 1.010 116 K CA -0.406 55.878 56.287 -0.005 0.000 0.875 116 K CB 2.242 34.736 32.500 -0.009 0.000 1.106 116 K HN 0.398 nan 8.250 nan 0.000 0.450 117 S N 1.152 116.856 115.700 0.006 0.000 2.655 117 S HA 0.007 4.490 4.470 0.022 0.000 0.265 117 S C 1.360 175.961 174.600 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 63.735 63.200 0.019 0.000 0.985 117 S HN 0.838 nan 8.310 nan 0.000 0.562 118 N N 0.254 118.956 118.700 0.003 0.000 2.381 118 N HA -0.087 4.667 4.740 0.022 0.000 0.182 118 N C 0.583 176.086 175.510 -0.012 0.000 1.025 118 N CA 0.738 53.785 53.050 -0.005 0.000 0.888 118 N CB -0.136 38.350 38.487 -0.002 0.000 0.965 118 N HN 0.396 nan 8.380 nan 0.000 0.438 119 S N -0.836 114.859 115.700 -0.008 0.000 2.641 119 S HA 0.158 4.641 4.470 0.022 0.000 0.261 119 S C 0.188 174.764 174.600 -0.040 0.000 1.257 119 S CA -0.791 57.397 58.200 -0.020 0.000 0.983 119 S CB 0.771 63.968 63.200 -0.006 0.000 0.990 119 S HN 0.069 nan 8.310 nan 0.000 0.572 120 T N 1.100 115.608 114.554 -0.076 0.000 2.832 120 T HA 0.290 4.653 4.350 0.022 0.000 0.296 120 T C -0.144 174.493 174.700 -0.104 0.000 0.968 120 T CA 0.097 62.092 62.100 -0.175 0.000 1.107 120 T CB -0.435 68.258 68.868 -0.291 0.000 0.916 120 T HN 0.801 nan 8.240 nan 0.000 0.517 121 H N 0.868 119.936 119.070 -0.003 0.000 2.741 121 H HA -0.128 4.431 4.556 0.004 0.000 0.305 121 H C 0.153 175.481 175.328 0.001 0.000 1.169 121 H CA 0.094 56.140 56.048 -0.003 0.000 1.144 121 H CB -0.737 29.024 29.762 -0.002 0.000 1.397 121 H HN 0.537 nan 8.280 nan 0.000 0.409 122 E N 1.294 121.550 120.200 0.094 0.000 2.464 122 E HA 0.097 4.460 4.350 0.022 0.000 0.260 122 E C -0.073 176.554 176.600 0.045 0.000 1.318 122 E CA -0.040 56.397 56.400 0.061 0.000 1.571 122 E CB 0.620 30.344 29.700 0.039 0.000 1.525 122 E HN 0.258 nan 8.360 nan 0.000 0.449 123 T N 1.273 115.853 114.554 0.044 0.000 2.837 123 T HA 0.335 4.699 4.350 0.022 0.000 0.285 123 T C 0.049 174.764 174.700 0.025 0.000 0.984 123 T CA -0.585 61.529 62.100 0.024 0.000 1.049 123 T CB 0.749 69.624 68.868 0.012 0.000 0.947 123 T HN 0.035 nan 8.240 nan 0.000 0.472 124 N N 1.331 120.043 118.700 0.020 0.000 2.342 124 N HA 0.748 5.502 4.740 0.022 0.000 0.293 124 N C -1.029 174.494 175.510 0.022 0.000 1.026 124 N CA -0.499 52.571 53.050 0.034 0.000 0.857 124 N CB 1.871 40.386 38.487 0.047 0.000 1.256 124 N HN 0.840 nan 8.380 nan 0.000 0.484 125 A N 1.037 123.878 122.820 0.035 0.000 2.587 125 A HA 0.797 5.130 4.320 0.022 0.000 0.293 125 A C -1.879 175.741 177.584 0.060 0.000 1.087 125 A CA -0.489 51.562 52.037 0.023 0.000 0.692 125 A CB 1.261 20.255 19.000 -0.010 0.000 1.291 125 A HN 0.529 nan 8.150 nan 0.000 0.407 126 L N 0.655 121.912 121.223 0.057 0.000 2.422 126 L HA 0.882 5.235 4.340 0.022 0.000 0.264 126 L C -1.134 175.768 176.870 0.054 0.000 0.984 126 L CA -0.102 54.800 54.840 0.104 0.000 0.819 126 L CB 2.191 44.359 42.059 0.181 0.000 1.330 126 L HN 1.003 nan 8.230 nan 0.000 0.410 127 H N 3.855 122.873 119.070 -0.086 0.000 3.235 127 H HA 0.547 5.116 4.556 0.023 0.000 0.324 127 H C -1.904 173.302 175.328 -0.204 0.000 1.059 127 H CA -0.619 55.295 56.048 -0.224 0.000 1.497 127 H CB 0.692 30.349 29.762 -0.176 0.000 1.986 127 H HN 0.508 nan 8.280 nan 0.000 0.444 128 F N 3.124 122.596 119.950 -0.796 0.000 2.523 128 F HA 0.707 5.248 4.527 0.022 0.000 0.329 128 F C -0.852 174.382 175.800 -0.943 0.000 1.061 128 F CA -1.611 55.853 58.000 -0.894 0.000 0.967 128 F CB 1.716 40.028 39.000 -1.147 0.000 1.218 128 F HN 0.497 nan 8.300 nan 0.000 0.480 129 M N 3.566 122.878 119.600 -0.481 0.000 2.213 129 M HA 0.453 4.946 4.480 0.022 0.000 0.243 129 M C -2.554 173.585 176.300 -0.268 0.000 0.979 129 M CA -0.184 54.949 55.300 -0.278 0.000 1.037 129 M CB 0.892 33.378 32.600 -0.190 0.000 2.200 129 M HN 0.661 nan 8.290 nan 0.000 0.465 130 F N 3.549 123.468 119.950 -0.051 0.000 2.410 130 F HA 0.441 4.981 4.527 0.023 0.000 0.349 130 F C 0.798 176.512 175.800 -0.143 0.000 1.117 130 F CA -0.253 57.600 58.000 -0.244 0.000 1.104 130 F CB 1.010 39.653 39.000 -0.595 0.000 1.122 130 F HN 0.606 nan 8.300 nan 0.000 0.483 131 N N 1.136 119.853 118.700 0.030 0.000 2.159 131 N HA 0.032 4.785 4.740 0.022 0.000 0.217 131 N C -0.906 174.657 175.510 0.088 0.000 1.223 131 N CA 0.160 53.268 53.050 0.097 0.000 0.896 131 N CB 0.692 39.229 38.487 0.083 0.000 1.064 131 N HN 0.569 nan 8.380 nan 0.000 0.518 132 Q N 0.413 120.203 119.800 -0.017 0.000 2.536 132 Q HA 0.157 4.510 4.340 0.022 0.000 0.231 132 Q C -1.606 174.395 176.000 0.002 0.000 0.811 132 Q CA -0.295 55.550 55.803 0.070 0.000 0.966 132 Q CB 0.341 29.129 28.738 0.083 0.000 1.512 132 Q HN -0.076 nan 8.270 nan 0.000 0.456 133 F N 1.387 121.432 119.950 0.159 0.000 2.399 133 F HA 0.398 4.938 4.527 0.022 0.000 0.342 133 F C 1.183 177.038 175.800 0.093 0.000 1.106 133 F CA -0.032 58.044 58.000 0.126 0.000 1.196 133 F CB 1.252 40.279 39.000 0.045 0.000 1.163 133 F HN 0.398 nan 8.300 nan 0.000 0.547 134 S N 1.876 117.714 115.700 0.230 0.000 2.739 134 S HA 0.400 4.884 4.470 0.022 0.000 0.306 134 S C 0.987 175.661 174.600 0.123 0.000 1.115 134 S CA -0.922 57.366 58.200 0.147 0.000 0.985 134 S CB 1.831 65.092 63.200 0.102 0.000 1.133 134 S HN 0.568 nan 8.310 nan 0.000 0.541 135 K N 0.196 120.646 120.400 0.083 0.000 2.063 135 K HA -0.086 4.247 4.320 0.022 0.000 0.208 135 K C -0.170 176.460 176.600 0.049 0.000 1.048 135 K CA 1.637 57.959 56.287 0.059 0.000 0.928 135 K CB -0.564 31.961 32.500 0.042 0.000 0.713 135 K HN 0.755 nan 8.250 nan 0.000 0.442 136 D N 1.036 121.463 120.400 0.045 0.000 2.493 136 D HA 0.053 4.706 4.640 0.022 0.000 0.235 136 D C -1.083 175.241 176.300 0.039 0.000 1.117 136 D CA -0.192 53.825 54.000 0.029 0.000 0.930 136 D CB 0.537 41.344 40.800 0.013 0.000 1.010 136 D HN -0.149 nan 8.370 nan 0.000 0.514 137 Q N 2.609 122.443 119.800 0.056 0.000 2.673 137 Q HA 0.192 4.545 4.340 0.022 0.000 0.224 137 Q C 0.763 176.778 176.000 0.025 0.000 1.226 137 Q CA -0.154 55.699 55.803 0.084 0.000 1.019 137 Q CB 0.501 29.326 28.738 0.144 0.000 1.312 137 Q HN 0.236 nan 8.270 nan 0.000 0.566 138 K N 0.837 121.218 120.400 -0.033 0.000 2.280 138 K HA -0.125 4.209 4.320 0.022 0.000 0.202 138 K C 0.306 176.755 176.600 -0.252 0.000 1.047 138 K CA 1.311 57.513 56.287 -0.141 0.000 0.942 138 K CB 0.329 32.726 32.500 -0.171 0.000 0.739 138 K HN 0.580 nan 8.250 nan 0.000 0.457 139 D N 0.159 120.474 120.400 -0.142 0.000 2.325 139 D HA 0.007 4.661 4.640 0.022 0.000 0.234 139 D C 0.045 176.275 176.300 -0.117 0.000 1.122 139 D CA 0.179 54.048 54.000 -0.218 0.000 0.850 139 D CB -0.056 40.667 40.800 -0.128 0.000 0.921 139 D HN 0.040 nan 8.370 nan 0.000 0.513 140 L N 0.543 121.765 121.223 -0.000 0.000 2.385 140 L HA 0.441 4.794 4.340 0.022 0.000 0.273 140 L C -0.378 176.534 176.870 0.071 0.000 0.990 140 L CA -0.972 53.904 54.840 0.061 0.000 0.821 140 L CB 2.630 44.732 42.059 0.072 0.000 1.279 140 L HN -0.153 nan 8.230 nan 0.000 0.412 141 I N 4.746 125.368 120.570 0.087 0.000 2.291 141 I HA 0.241 4.424 4.170 0.022 0.000 0.290 141 I C -0.376 175.769 176.117 0.046 0.000 1.050 141 I CA -0.296 61.050 61.300 0.076 0.000 1.245 141 I CB 0.815 38.845 38.000 0.050 0.000 1.405 141 I HN 0.345 nan 8.210 nan 0.000 0.478 142 L N 7.578 128.819 121.223 0.029 0.000 2.265 142 L HA 0.376 4.729 4.340 0.022 0.000 0.288 142 L C -0.063 176.806 176.870 -0.001 0.000 1.058 142 L CA -0.255 54.589 54.840 0.007 0.000 0.809 142 L CB 0.752 42.808 42.059 -0.005 0.000 1.179 142 L HN 0.576 nan 8.230 nan 0.000 0.429 143 Q N 1.788 121.583 119.800 -0.009 0.000 2.348 143 Q HA 0.689 5.043 4.340 0.022 0.000 0.271 143 Q C 0.502 176.480 176.000 -0.036 0.000 1.067 143 Q CA -0.217 55.574 55.803 -0.020 0.000 0.839 143 Q CB 2.451 31.177 28.738 -0.021 0.000 1.354 143 Q HN 0.784 nan 8.270 nan 0.000 0.447 144 G N 1.685 110.463 108.800 -0.038 0.000 2.527 144 G HA2 -0.273 3.700 3.960 0.022 0.000 0.268 144 G HA3 -0.273 3.700 3.960 0.022 0.000 0.268 144 G C -0.312 174.567 174.900 -0.033 0.000 1.175 144 G CA 0.131 45.207 45.100 -0.041 0.000 0.962 144 G HN 0.740 nan 8.290 nan 0.000 0.560 145 D N 2.021 122.400 120.400 -0.034 0.000 2.336 145 D HA 0.458 5.111 4.640 0.022 0.000 0.228 145 D C 1.262 177.540 176.300 -0.035 0.000 1.120 145 D CA 0.807 54.790 54.000 -0.029 0.000 0.839 145 D CB -0.012 40.775 40.800 -0.022 0.000 0.932 145 D HN 0.843 nan 8.370 nan 0.000 0.509 146 A N 1.013 123.806 122.820 -0.044 0.000 2.425 146 A HA 0.491 4.824 4.320 0.022 0.000 0.249 146 A C 0.800 178.353 177.584 -0.052 0.000 1.084 146 A CA 0.110 52.111 52.037 -0.060 0.000 0.781 146 A CB 0.296 19.255 19.000 -0.069 0.000 1.019 146 A HN 0.180 nan 8.150 nan 0.000 0.490 147 T N -1.164 113.350 114.554 -0.066 0.000 2.792 147 T HA 0.801 5.164 4.350 0.022 0.000 0.303 147 T C -0.355 174.304 174.700 -0.068 0.000 1.310 147 T CA -0.125 61.946 62.100 -0.049 0.000 1.007 147 T CB 1.425 70.275 68.868 -0.030 0.000 1.335 147 T HN 1.222 nan 8.240 nan 0.000 0.504 148 T N -2.806 111.733 114.554 -0.024 0.000 2.887 148 T HA 0.770 5.133 4.350 0.022 0.000 0.292 148 T C 1.120 175.846 174.700 0.044 0.000 1.087 148 T CA -0.157 61.947 62.100 0.007 0.000 1.009 148 T CB 1.168 70.083 68.868 0.079 0.000 1.203 148 T HN 2.159 nan 8.240 nan 0.000 0.518 149 G N 0.533 109.387 108.800 0.090 0.000 2.299 149 G HA2 -0.269 3.704 3.960 0.022 0.000 0.237 149 G HA3 -0.269 3.704 3.960 0.022 0.000 0.237 149 G C 0.373 175.313 174.900 0.067 0.000 1.027 149 G CA 0.079 45.231 45.100 0.086 0.000 0.619 149 G HN 1.156 nan 8.290 nan 0.000 0.513 150 T N 2.349 116.928 114.554 0.042 0.000 2.891 150 T HA 0.399 4.762 4.350 0.022 0.000 0.258 150 T C 0.728 175.458 174.700 0.050 0.000 0.942 150 T CA 0.982 63.102 62.100 0.033 0.000 1.200 150 T CB 0.120 68.995 68.868 0.011 0.000 0.922 150 T HN 0.463 nan 8.240 nan 0.000 0.585 151 D N 2.095 122.531 120.400 0.059 0.000 3.077 151 D HA -0.182 4.471 4.640 0.022 0.000 0.212 151 D C 1.092 177.455 176.300 0.104 0.000 1.125 151 D CA 1.447 55.490 54.000 0.071 0.000 0.970 151 D CB -1.159 39.679 40.800 0.064 0.000 1.110 151 D HN 1.099 nan 8.370 nan 0.000 0.419 152 G N -0.078 108.796 108.800 0.124 0.000 2.198 152 G HA2 -0.300 3.673 3.960 0.022 0.000 0.257 152 G HA3 -0.300 3.673 3.960 0.022 0.000 0.257 152 G C 0.053 175.127 174.900 0.290 0.000 1.042 152 G CA 0.535 45.747 45.100 0.187 0.000 0.791 152 G HN 0.405 nan 8.290 nan 0.000 0.502 153 N N -1.218 117.599 118.700 0.196 0.000 2.577 153 N HA 0.735 5.488 4.740 0.022 0.000 0.285 153 N C -0.757 174.630 175.510 -0.204 0.000 1.309 153 N CA -0.854 52.257 53.050 0.103 0.000 0.798 153 N CB 1.519 40.034 38.487 0.047 0.000 1.463 153 N HN 0.312 nan 8.380 nan 0.000 0.518 154 L N 1.211 122.074 121.223 -0.601 0.000 2.280 154 L HA 0.408 4.762 4.340 0.022 0.000 0.287 154 L C -0.656 176.017 176.870 -0.328 0.000 1.023 154 L CA -0.221 54.202 54.840 -0.695 0.000 0.819 154 L CB 0.531 41.825 42.059 -1.274 0.000 1.212 154 L HN 0.300 nan 8.230 nan 0.000 0.420 155 E N 6.245 126.325 120.200 -0.200 0.000 2.035 155 E HA 0.176 4.539 4.350 0.022 0.000 0.271 155 E C 0.797 177.331 176.600 -0.110 0.000 0.953 155 E CA -0.151 56.182 56.400 -0.112 0.000 0.777 155 E CB 1.461 31.123 29.700 -0.063 0.000 1.104 155 E HN 0.764 nan 8.360 nan 0.000 0.408 156 L N 1.343 122.501 121.223 -0.108 0.000 2.005 156 L HA -0.100 4.253 4.340 0.022 0.000 0.207 156 L C 1.378 178.212 176.870 -0.061 0.000 1.072 156 L CA 1.251 56.031 54.840 -0.099 0.000 0.744 156 L CB -0.353 41.642 42.059 -0.107 0.000 0.895 156 L HN 0.377 nan 8.230 nan 0.000 0.433 157 T N -1.132 113.402 114.554 -0.034 0.000 2.928 157 T HA 0.411 4.774 4.350 0.022 0.000 0.284 157 T C 0.011 174.703 174.700 -0.012 0.000 1.008 157 T CA -1.009 61.082 62.100 -0.015 0.000 1.057 157 T CB 1.329 70.202 68.868 0.008 0.000 1.018 157 T HN 0.211 nan 8.240 nan 0.000 0.493 158 R N 0.978 121.473 120.500 -0.008 0.000 2.585 158 R HA 0.426 4.779 4.340 0.022 0.000 0.275 158 R C 0.115 176.416 176.300 0.002 0.000 1.018 158 R CA -0.769 55.328 56.100 -0.006 0.000 1.072 158 R CB -0.065 30.233 30.300 -0.004 0.000 0.953 158 R HN 0.476 nan 8.270 nan 0.000 0.419 167 G N 1.358 110.164 108.800 0.010 0.000 2.230 167 G HA2 0.131 4.104 3.960 0.022 0.000 0.282 167 G HA3 0.131 4.104 3.960 0.022 0.000 0.282 167 G C 0.358 175.267 174.900 0.014 0.000 0.999 167 G CA 1.494 46.596 45.100 0.002 0.000 1.326 167 G HN 0.777 nan 8.290 nan 0.000 0.397 168 S N 0.486 116.208 115.700 0.036 0.000 3.583 168 S HA -0.141 4.342 4.470 0.022 0.000 0.398 168 S C 0.272 174.891 174.600 0.031 0.000 0.769 168 S CA 0.869 59.098 58.200 0.048 0.000 1.331 168 S CB -0.875 62.348 63.200 0.037 0.000 1.457 168 S HN 1.440 nan 8.310 nan 0.000 0.608 169 S N 3.492 119.215 115.700 0.037 0.000 2.536 169 S HA 0.792 5.275 4.470 0.022 0.000 0.287 169 S C -0.849 173.758 174.600 0.011 0.000 1.101 169 S CA -0.465 57.745 58.200 0.016 0.000 0.950 169 S CB 1.868 65.076 63.200 0.013 0.000 1.056 169 S HN 0.846 nan 8.310 nan 0.000 0.481 170 V N 3.384 123.290 119.914 -0.013 0.000 2.525 170 V HA 0.814 4.948 4.120 0.022 0.000 0.299 170 V C 0.502 176.565 176.094 -0.051 0.000 1.034 170 V CA -0.180 62.099 62.300 -0.035 0.000 0.863 170 V CB 1.422 33.215 31.823 -0.050 0.000 0.999 170 V HN 0.995 nan 8.190 nan 0.000 0.423 171 G N 4.406 113.169 108.800 -0.062 0.000 2.574 171 G HA2 0.858 4.831 3.960 0.022 0.000 0.299 171 G HA3 0.858 4.831 3.960 0.022 0.000 0.299 171 G C -1.297 173.550 174.900 -0.088 0.000 1.298 171 G CA -0.792 44.267 45.100 -0.069 0.000 0.952 171 G HN 0.564 nan 8.290 nan 0.000 0.477 172 R N -1.014 119.443 120.500 -0.070 0.000 2.739 172 R HA 0.723 5.076 4.340 0.022 0.000 0.271 172 R C -1.341 174.949 176.300 -0.016 0.000 1.010 172 R CA -0.803 55.273 56.100 -0.039 0.000 0.897 172 R CB 2.652 32.936 30.300 -0.026 0.000 1.236 172 R HN 0.834 nan 8.270 nan 0.000 0.466 173 A N 2.643 125.467 122.820 0.006 0.000 2.599 173 A HA 0.508 4.841 4.320 0.022 0.000 0.281 173 A C -1.540 176.096 177.584 0.086 0.000 1.137 173 A CA -0.576 51.468 52.037 0.013 0.000 0.767 173 A CB 0.519 19.481 19.000 -0.064 0.000 1.266 173 A HN 0.352 nan 8.150 nan 0.000 0.420 174 L N 1.703 122.991 121.223 0.109 0.000 2.331 174 L HA 0.644 4.997 4.340 0.022 0.000 0.275 174 L C 0.007 176.972 176.870 0.158 0.000 1.022 174 L CA -0.556 54.348 54.840 0.106 0.000 0.812 174 L CB 0.782 42.840 42.059 -0.001 0.000 1.257 174 L HN 0.625 nan 8.230 nan 0.000 0.435 175 F N 0.630 120.553 119.950 -0.046 0.000 2.471 175 F HA 0.068 4.608 4.527 0.021 0.000 0.353 175 F C 1.117 176.903 175.800 -0.023 0.000 1.113 175 F CA 0.038 57.944 58.000 -0.157 0.000 1.262 175 F CB 0.479 39.213 39.000 -0.443 0.000 1.146 175 F HN 0.459 nan 8.300 nan 0.000 0.578 176 Y N 4.363 124.201 120.300 -0.769 0.000 2.097 176 Y HA -0.038 4.525 4.550 0.021 0.000 0.282 176 Y C 1.332 177.017 175.900 -0.358 0.000 1.152 176 Y CA 1.622 59.412 58.100 -0.517 0.000 1.136 176 Y CB -0.678 37.461 38.460 -0.534 0.000 0.975 176 Y HN 0.566 nan 8.280 nan 0.000 0.498 177 A N 1.412 124.038 122.820 -0.322 0.000 2.450 177 A HA 0.294 4.627 4.320 0.022 0.000 0.255 177 A C -2.403 175.254 177.584 0.122 0.000 1.096 177 A CA -1.208 50.821 52.037 -0.012 0.000 0.778 177 A CB -0.574 18.541 19.000 0.192 0.000 1.031 177 A HN 0.217 nan 8.150 nan 0.000 0.494 178 P HA 0.270 nan 4.420 nan 0.000 0.269 178 P C -0.754 176.767 177.300 0.369 0.000 1.209 178 P CA -0.080 63.130 63.100 0.184 0.000 0.776 178 P CB 0.810 32.591 31.700 0.135 0.000 0.876 179 V N 2.739 122.830 119.914 0.295 0.000 2.483 179 V HA 0.178 4.312 4.120 0.022 0.000 0.295 179 V C 0.257 176.360 176.094 0.014 0.000 1.035 179 V CA -0.422 62.015 62.300 0.228 0.000 0.896 179 V CB 1.060 32.998 31.823 0.191 0.000 0.986 179 V HN 0.583 nan 8.190 nan 0.000 0.447 180 H N 4.505 123.336 119.070 -0.397 0.000 2.914 180 H HA 0.355 4.923 4.556 0.021 0.000 0.264 180 H C 0.954 176.009 175.328 -0.456 0.000 1.433 180 H CA -0.486 54.990 56.048 -0.953 0.000 1.342 180 H CB 0.458 29.484 29.762 -1.226 0.000 1.582 180 H HN 0.689 nan 8.280 nan 0.000 0.525 181 I N 3.752 124.178 120.570 -0.240 0.000 2.127 181 I HA -0.193 3.991 4.170 0.022 0.000 0.241 181 I C 0.862 176.977 176.117 -0.005 0.000 1.075 181 I CA 1.065 62.331 61.300 -0.055 0.000 1.334 181 I CB -0.049 37.970 38.000 0.032 0.000 1.040 181 I HN 0.566 nan 8.210 nan 0.000 0.405 182 W N 0.622 121.819 121.300 -0.172 0.000 2.992 182 W HA 0.745 5.417 4.660 0.019 0.000 0.342 182 W C -0.876 175.443 176.519 -0.333 0.000 1.176 182 W CA -0.672 56.564 57.345 -0.183 0.000 1.118 182 W CB 1.463 30.901 29.460 -0.036 0.000 1.457 182 W HN -0.199 nan 8.180 nan 0.000 0.573 183 E N -0.108 120.274 120.200 0.303 0.000 2.372 183 E HA 0.253 4.617 4.350 0.022 0.000 0.279 183 E C -0.124 176.663 176.600 0.311 0.000 0.946 183 E CA -0.439 56.083 56.400 0.203 0.000 0.769 183 E CB 2.581 32.218 29.700 -0.105 0.000 1.230 183 E HN 0.351 nan 8.360 nan 0.000 0.442 184 S N 0.609 116.494 115.700 0.308 0.000 2.428 184 S HA -0.098 4.386 4.470 0.022 0.000 0.230 184 S C 1.318 175.977 174.600 0.097 0.000 1.014 184 S CA 1.196 59.501 58.200 0.175 0.000 0.957 184 S CB 0.026 63.331 63.200 0.175 0.000 0.784 184 S HN 0.526 nan 8.310 nan 0.000 0.499 185 S N 1.138 116.895 115.700 0.095 0.000 2.575 185 S HA 0.489 4.972 4.470 0.022 0.000 0.215 185 S C 0.569 175.192 174.600 0.038 0.000 0.966 185 S CA -0.170 58.066 58.200 0.059 0.000 0.911 185 S CB 0.003 63.241 63.200 0.063 0.000 0.780 185 S HN 0.467 nan 8.310 nan 0.000 0.514 186 A N 1.340 124.182 122.820 0.037 0.000 2.328 186 A HA 0.632 4.965 4.320 0.022 0.000 0.284 186 A C 1.067 178.657 177.584 0.011 0.000 1.160 186 A CA -0.586 51.462 52.037 0.018 0.000 0.818 186 A CB 0.804 19.809 19.000 0.009 0.000 1.087 186 A HN 0.239 nan 8.150 nan 0.000 0.504 187 V N 3.087 123.001 119.914 0.000 0.000 2.591 187 V HA 0.127 4.260 4.120 0.022 0.000 0.249 187 V C 0.571 176.655 176.094 -0.016 0.000 1.053 187 V CA 2.153 64.447 62.300 -0.010 0.000 1.068 187 V CB 0.165 31.980 31.823 -0.014 0.000 0.689 187 V HN 1.102 nan 8.190 nan 0.000 0.462 188 V N 0.398 120.304 119.914 -0.013 0.000 2.697 188 V HA 0.833 4.966 4.120 0.022 0.000 0.300 188 V C -0.574 175.518 176.094 -0.003 0.000 1.115 188 V CA 0.031 62.319 62.300 -0.020 0.000 0.912 188 V CB 1.180 32.979 31.823 -0.040 0.000 1.024 188 V HN 0.556 nan 8.190 nan 0.000 0.431 189 A N 5.110 127.947 122.820 0.028 0.000 2.340 189 A HA 1.054 5.387 4.320 0.022 0.000 0.331 189 A C -0.144 177.495 177.584 0.093 0.000 1.140 189 A CA 0.072 52.154 52.037 0.074 0.000 0.801 189 A CB 1.887 20.976 19.000 0.148 0.000 1.234 189 A HN 2.065 nan 8.150 nan 0.000 0.469 190 S N 0.107 115.869 115.700 0.103 0.000 2.552 190 S HA 0.793 5.276 4.470 0.022 0.000 0.272 190 S C -0.853 173.814 174.600 0.112 0.000 1.150 190 S CA -0.668 57.574 58.200 0.071 0.000 0.849 190 S CB 0.831 63.989 63.200 -0.071 0.000 1.113 190 S HN 1.834 nan 8.310 nan 0.000 0.458 191 F N -0.667 119.321 119.950 0.063 0.000 2.629 191 F HA 0.927 5.467 4.527 0.021 0.000 0.316 191 F C -0.833 174.911 175.800 -0.094 0.000 1.081 191 F CA -0.812 57.113 58.000 -0.124 0.000 0.954 191 F CB 1.613 40.589 39.000 -0.040 0.000 1.337 191 F HN 0.947 nan 8.300 nan 0.000 0.474 192 E N 1.828 122.062 120.200 0.057 0.000 2.343 192 E HA 0.666 5.029 4.350 0.022 0.000 0.288 192 E C -2.192 174.463 176.600 0.092 0.000 0.907 192 E CA -0.837 55.599 56.400 0.060 0.000 0.792 192 E CB 1.761 31.429 29.700 -0.053 0.000 1.275 192 E HN 1.219 nan 8.360 nan 0.000 0.402 193 A N 2.919 125.860 122.820 0.202 0.000 2.380 193 A HA 0.904 5.237 4.320 0.022 0.000 0.315 193 A C -0.778 176.924 177.584 0.196 0.000 1.101 193 A CA -0.514 51.642 52.037 0.199 0.000 0.771 193 A CB 2.245 21.158 19.000 -0.146 0.000 1.287 193 A HN 0.515 nan 8.150 nan 0.000 0.436 194 T N 1.021 115.785 114.554 0.349 0.000 2.982 194 T HA 0.667 5.031 4.350 0.022 0.000 0.321 194 T C -1.356 173.666 174.700 0.538 0.000 1.229 194 T CA -0.207 62.073 62.100 0.300 0.000 1.044 194 T CB 1.045 70.058 68.868 0.242 0.000 1.184 194 T HN 1.321 nan 8.240 nan 0.000 0.477 195 F N -0.928 119.106 119.950 0.141 0.000 2.672 195 F HA 0.686 5.226 4.527 0.021 0.000 0.311 195 F C -0.478 175.429 175.800 0.178 0.000 1.113 195 F CA -1.133 56.989 58.000 0.204 0.000 0.996 195 F CB 0.715 39.784 39.000 0.115 0.000 1.286 195 F HN 0.525 nan 8.300 nan 0.000 0.441 196 T N 1.362 116.089 114.554 0.289 0.000 2.767 196 T HA 0.745 5.108 4.350 0.022 0.000 0.284 196 T C -0.671 174.206 174.700 0.294 0.000 0.973 196 T CA -0.435 61.746 62.100 0.134 0.000 0.996 196 T CB 0.844 69.748 68.868 0.059 0.000 0.927 196 T HN 0.754 nan 8.240 nan 0.000 0.456 197 F N 1.691 121.680 119.950 0.065 0.000 2.572 197 F HA 0.890 5.430 4.527 0.022 0.000 0.342 197 F C -0.947 174.928 175.800 0.126 0.000 1.064 197 F CA -2.514 55.567 58.000 0.135 0.000 1.008 197 F CB 1.242 40.351 39.000 0.183 0.000 1.303 197 F HN 0.664 nan 8.300 nan 0.000 0.492 198 L N 2.087 123.449 121.223 0.233 0.000 2.676 198 L HA 0.497 4.850 4.340 0.022 0.000 0.262 198 L C -1.966 175.028 176.870 0.208 0.000 0.965 198 L CA -0.280 54.642 54.840 0.136 0.000 0.920 198 L CB 1.119 43.225 42.059 0.079 0.000 1.260 198 L HN 0.700 nan 8.230 nan 0.000 0.422 199 I N 4.617 125.339 120.570 0.254 0.000 2.306 199 I HA 0.363 4.546 4.170 0.022 0.000 0.288 199 I C -0.216 175.967 176.117 0.110 0.000 1.036 199 I CA -0.317 61.106 61.300 0.205 0.000 1.221 199 I CB 1.335 39.495 38.000 0.267 0.000 1.385 199 I HN 0.476 nan 8.210 nan 0.000 0.472 200 K N 4.725 125.171 120.400 0.076 0.000 2.274 200 K HA 0.603 4.937 4.320 0.022 0.000 0.262 200 K C -0.856 175.765 176.600 0.035 0.000 0.961 200 K CA -0.311 56.002 56.287 0.043 0.000 0.833 200 K CB 1.546 34.069 32.500 0.039 0.000 1.102 200 K HN 0.532 nan 8.250 nan 0.000 0.436 201 S N 3.885 119.598 115.700 0.021 0.000 2.540 201 S HA 0.441 4.924 4.470 0.022 0.000 0.275 201 S C -2.124 172.493 174.600 0.028 0.000 1.123 201 S CA -1.544 56.671 58.200 0.026 0.000 0.907 201 S CB 1.423 64.627 63.200 0.006 0.000 1.081 201 S HN 0.617 nan 8.310 nan 0.000 0.476 202 P HA 0.063 nan 4.420 nan 0.000 0.220 202 P C -0.424 176.912 177.300 0.060 0.000 1.152 202 P CA 0.594 63.719 63.100 0.042 0.000 0.812 202 P CB -0.189 31.537 31.700 0.043 0.000 0.792 203 D N 0.424 120.880 120.400 0.093 0.000 2.382 203 D HA 0.022 4.675 4.640 0.022 0.000 0.245 203 D C 1.505 177.877 176.300 0.121 0.000 1.120 203 D CA 0.253 54.342 54.000 0.148 0.000 0.890 203 D CB 0.944 41.886 40.800 0.236 0.000 1.201 203 D HN 0.126 nan 8.370 nan 0.000 0.433 204 S N 1.302 117.116 115.700 0.190 0.000 2.453 204 S HA -0.160 4.323 4.470 0.022 0.000 0.231 204 S C 0.879 175.563 174.600 0.142 0.000 1.005 204 S CA 0.627 58.893 58.200 0.110 0.000 0.949 204 S CB -0.307 62.902 63.200 0.015 0.000 0.774 204 S HN 0.649 nan 8.310 nan 0.000 0.510 205 H N -0.024 118.982 119.070 -0.106 0.000 2.490 205 H HA 0.552 5.121 4.556 0.022 0.000 0.230 205 H C -3.419 171.672 175.328 -0.395 0.000 1.417 205 H CA -3.095 52.843 56.048 -0.184 0.000 1.449 205 H CB -0.853 28.841 29.762 -0.114 0.000 1.649 205 H HN 0.196 nan 8.280 nan 0.000 0.519 206 P HA 0.403 nan 4.420 nan 0.000 0.276 206 P C -0.306 176.435 177.300 -0.930 0.000 1.244 206 P CA -0.519 61.952 63.100 -1.048 0.000 0.801 206 P CB 1.564 32.984 31.700 -0.467 0.000 1.006 207 A N 1.564 123.687 122.820 -1.163 0.000 2.260 207 A HA 0.529 4.863 4.320 0.022 0.000 0.312 207 A C -0.295 176.759 177.584 -0.883 0.000 1.321 207 A CA -0.074 51.420 52.037 -0.905 0.000 0.928 207 A CB -0.328 18.279 19.000 -0.656 0.000 1.158 207 A HN 0.579 nan 8.150 nan 0.000 0.542 208 D N 0.757 120.687 120.400 -0.783 0.000 2.652 208 D HA 0.765 5.418 4.640 0.022 0.000 0.285 208 D C -0.424 175.851 176.300 -0.041 0.000 1.173 208 D CA 0.447 54.252 54.000 -0.325 0.000 0.981 208 D CB 2.028 42.763 40.800 -0.110 0.000 1.440 208 D HN 0.852 nan 8.370 nan 0.000 0.485 209 G N 0.504 109.402 108.800 0.162 0.000 2.378 209 G HA2 0.488 4.461 3.960 0.022 0.000 0.306 209 G HA3 0.488 4.461 3.960 0.022 0.000 0.306 209 G C -1.206 173.748 174.900 0.090 0.000 1.413 209 G CA -0.536 44.680 45.100 0.194 0.000 1.123 209 G HN 0.417 nan 8.290 nan 0.000 0.587 210 I N 0.840 121.418 120.570 0.014 0.000 2.982 210 I HA 0.901 5.085 4.170 0.022 0.000 0.312 210 I C 0.394 176.473 176.117 -0.064 0.000 1.041 210 I CA -1.217 60.051 61.300 -0.053 0.000 1.053 210 I CB 2.287 40.224 38.000 -0.104 0.000 1.248 210 I HN 0.759 nan 8.210 nan 0.000 0.471 211 A N 2.600 125.373 122.820 -0.078 0.000 2.582 211 A HA 0.533 4.866 4.320 0.022 0.000 0.297 211 A C -1.679 175.909 177.584 0.007 0.000 1.059 211 A CA -0.425 51.611 52.037 -0.002 0.000 0.705 211 A CB 1.100 20.109 19.000 0.015 0.000 1.279 211 A HN 0.555 nan 8.150 nan 0.000 0.404 212 F N 3.678 123.591 119.950 -0.061 0.000 2.405 212 F HA 0.745 5.285 4.527 0.021 0.000 0.355 212 F C -0.729 175.127 175.800 0.093 0.000 1.121 212 F CA -1.118 56.820 58.000 -0.104 0.000 1.112 212 F CB 0.548 39.542 39.000 -0.010 0.000 1.126 212 F HN 0.585 nan 8.300 nan 0.000 0.481 213 F N 5.816 125.329 119.950 -0.728 0.000 2.577 213 F HA 0.810 5.351 4.527 0.023 0.000 0.318 213 F C -1.762 173.640 175.800 -0.663 0.000 1.065 213 F CA -1.881 55.790 58.000 -0.548 0.000 0.929 213 F CB 0.993 39.784 39.000 -0.348 0.000 1.237 213 F HN 0.244 nan 8.300 nan 0.000 0.468 214 I N 3.036 123.372 120.570 -0.389 0.000 2.406 214 I HA 0.626 4.809 4.170 0.022 0.000 0.290 214 I C -0.493 175.555 176.117 -0.115 0.000 0.999 214 I CA -0.383 60.685 61.300 -0.388 0.000 1.124 214 I CB 1.951 39.779 38.000 -0.288 0.000 1.289 214 I HN 0.921 nan 8.210 nan 0.000 0.441 215 S N 4.131 119.764 115.700 -0.112 0.000 2.705 215 S HA 0.493 4.976 4.470 0.022 0.000 0.280 215 S C -0.995 173.599 174.600 -0.009 0.000 1.174 215 S CA -1.195 57.012 58.200 0.012 0.000 0.823 215 S CB 1.283 64.568 63.200 0.142 0.000 1.162 215 S HN 0.631 nan 8.310 nan 0.000 0.487 216 N N 0.842 119.551 118.700 0.014 0.000 2.479 216 N HA 0.077 4.830 4.740 0.022 0.000 0.257 216 N C 1.679 177.186 175.510 -0.005 0.000 1.232 216 N CA 0.066 53.123 53.050 0.012 0.000 0.920 216 N CB 0.476 38.972 38.487 0.016 0.000 1.105 216 N HN 0.907 nan 8.380 nan 0.000 0.444 217 I N -1.806 118.759 120.570 -0.008 0.000 2.479 217 I HA -0.269 3.914 4.170 0.022 0.000 0.258 217 I C 0.360 176.442 176.117 -0.058 0.000 1.165 217 I CA 1.679 62.957 61.300 -0.038 0.000 1.422 217 I CB -0.400 37.570 38.000 -0.050 0.000 1.087 217 I HN 0.459 nan 8.210 nan 0.000 0.441 218 D N 0.934 121.309 120.400 -0.042 0.000 2.670 218 D HA 0.132 4.785 4.640 0.022 0.000 0.255 218 D C 0.358 176.640 176.300 -0.029 0.000 1.286 218 D CA -0.318 53.655 54.000 -0.046 0.000 0.830 218 D CB -0.087 40.682 40.800 -0.051 0.000 1.065 218 D HN 0.228 nan 8.370 nan 0.000 0.486 219 S N 0.550 116.244 115.700 -0.010 0.000 2.549 219 S HA 0.400 4.883 4.470 0.022 0.000 0.283 219 S C 0.103 174.694 174.600 -0.015 0.000 1.320 219 S CA -0.273 57.924 58.200 -0.005 0.000 1.058 219 S CB 0.290 63.518 63.200 0.047 0.000 0.882 219 S HN 0.453 nan 8.310 nan 0.000 0.498 220 S N 4.477 120.148 115.700 -0.050 0.000 2.595 220 S HA 0.557 5.040 4.470 0.022 0.000 0.281 220 S C -0.388 174.151 174.600 -0.101 0.000 1.117 220 S CA -1.045 57.118 58.200 -0.060 0.000 0.873 220 S CB 0.591 63.762 63.200 -0.047 0.000 1.108 220 S HN 0.686 nan 8.310 nan 0.000 0.477 221 I N 2.412 122.918 120.570 -0.107 0.000 2.872 221 I HA 0.102 4.285 4.170 0.022 0.000 0.287 221 I C -2.087 173.968 176.117 -0.104 0.000 1.197 221 I CA -0.959 60.263 61.300 -0.130 0.000 1.390 221 I CB -0.441 37.494 38.000 -0.109 0.000 1.400 221 I HN 0.464 nan 8.210 nan 0.000 0.544 222 P HA 0.039 nan 4.420 nan 0.000 0.269 222 P C -0.513 176.749 177.300 -0.062 0.000 1.209 222 P CA -0.357 62.694 63.100 -0.082 0.000 0.776 222 P CB 0.474 32.122 31.700 -0.086 0.000 0.876 223 S N 1.129 116.803 115.700 -0.044 0.000 2.525 223 S HA 0.370 4.853 4.470 0.022 0.000 0.285 223 S C 1.198 175.779 174.600 -0.032 0.000 1.283 223 S CA 0.075 58.254 58.200 -0.036 0.000 1.072 223 S CB -0.454 62.729 63.200 -0.027 0.000 0.867 223 S HN 0.999 nan 8.310 nan 0.000 0.492 224 G N 2.230 111.010 108.800 -0.033 0.000 2.198 224 G HA2 -0.289 3.684 3.960 0.022 0.000 0.257 224 G HA3 -0.289 3.684 3.960 0.022 0.000 0.257 224 G C 0.410 175.290 174.900 -0.035 0.000 1.042 224 G CA 0.149 45.231 45.100 -0.030 0.000 0.791 224 G HN 1.651 nan 8.290 nan 0.000 0.502 225 S N -0.366 115.306 115.700 -0.047 0.000 2.685 225 S HA 0.410 4.893 4.470 0.022 0.000 0.240 225 S C 1.077 175.639 174.600 -0.065 0.000 0.967 225 S CA 0.630 58.799 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 1.321 nan 8.310 nan 0.000 0.467 226 T N -1.568 112.951 114.554 -0.058 0.000 2.813 226 T HA 0.606 4.969 4.350 0.022 0.000 0.297 226 T C 1.420 176.058 174.700 -0.103 0.000 1.036 226 T CA -0.053 62.013 62.100 -0.057 0.000 1.044 226 T CB 0.388 69.239 68.868 -0.030 0.000 0.993 226 T HN 0.951 nan 8.240 nan 0.000 0.535 227 G N 1.661 110.406 108.800 -0.093 0.000 2.634 227 G HA2 -0.437 3.536 3.960 0.022 0.000 0.318 227 G HA3 -0.437 3.536 3.960 0.022 0.000 0.318 227 G C 0.986 175.408 174.900 -0.797 0.000 1.207 227 G CA 0.863 45.798 45.100 -0.274 0.000 0.987 227 G HN 0.993 nan 8.290 nan 0.000 0.547 228 R N 0.680 120.642 120.500 -0.896 0.000 2.152 228 R HA 0.141 4.494 4.340 0.022 0.000 0.232 228 R C 2.600 178.714 176.300 -0.309 0.000 1.117 228 R CA 1.581 57.231 56.100 -0.751 0.000 0.981 228 R CB -0.400 29.647 30.300 -0.422 0.000 0.870 228 R HN 0.574 nan 8.270 nan 0.000 0.451 229 L N 0.974 122.084 121.223 -0.188 0.000 2.551 229 L HA -0.018 4.335 4.340 0.022 0.000 0.228 229 L C 0.942 177.850 176.870 0.064 0.000 1.153 229 L CA 0.352 55.193 54.840 0.002 0.000 0.851 229 L CB -0.214 41.850 42.059 0.009 0.000 0.959 229 L HN 0.286 nan 8.230 nan 0.000 0.451 230 L N -0.157 121.033 121.223 -0.054 0.000 4.491 230 L HA -0.339 4.014 4.340 0.022 0.000 0.433 230 L C 1.286 178.072 176.870 -0.140 0.000 1.135 230 L CA 0.431 55.239 54.840 -0.054 0.000 0.971 230 L CB -2.395 39.670 42.059 0.011 0.000 1.949 230 L HN 0.534 nan 8.230 nan 0.000 0.953 231 G N -1.243 107.468 108.800 -0.148 0.000 2.184 231 G HA2 -0.337 3.637 3.960 0.022 0.000 0.264 231 G HA3 -0.337 3.637 3.960 0.022 0.000 0.264 231 G C 0.635 175.314 174.900 -0.368 0.000 0.975 231 G CA 0.586 45.555 45.100 -0.218 0.000 0.642 231 G HN 0.407 nan 8.290 nan 0.000 0.536 232 L N -1.827 119.123 121.223 -0.455 0.000 2.388 232 L HA 0.459 4.812 4.340 0.022 0.000 0.209 232 L C 0.842 177.210 176.870 -0.837 0.000 1.061 232 L CA 0.199 54.546 54.840 -0.821 0.000 0.834 232 L CB 0.047 41.404 42.059 -1.171 0.000 1.029 232 L HN 0.134 nan 8.230 nan 0.000 0.473 233 F N 0.445 120.304 119.950 -0.150 0.000 2.469 233 F HA 0.377 4.917 4.527 0.022 0.000 0.332 233 F C -1.570 174.173 175.800 -0.096 0.000 1.103 233 F CA -2.246 55.690 58.000 -0.106 0.000 0.979 233 F CB 0.578 39.525 39.000 -0.089 0.000 1.137 233 F HN -0.280 nan 8.300 nan 0.000 0.463 234 P HA -0.001 nan 4.420 nan 0.000 0.227 234 P C -0.550 176.768 177.300 0.029 0.000 1.161 234 P CA 1.102 64.217 63.100 0.025 0.000 0.788 234 P CB 0.921 32.627 31.700 0.010 0.000 0.822 235 D N -1.434 118.998 120.400 0.053 0.000 2.717 235 D HA 0.279 4.933 4.640 0.022 0.000 0.223 235 D C -0.812 175.478 176.300 -0.017 0.000 1.240 235 D CA -0.579 53.428 54.000 0.011 0.000 0.801 235 D CB 2.016 42.816 40.800 -0.001 0.000 1.556 235 D HN -0.204 nan 8.370 nan 0.000 0.462 236 A N 2.161 124.946 122.820 -0.058 0.000 3.077 236 A HA 0.210 4.543 4.320 0.022 0.000 0.255 236 A C 0.454 177.980 177.584 -0.097 0.000 1.728 236 A CA -0.038 51.931 52.037 -0.113 0.000 1.383 236 A CB -0.879 18.054 19.000 -0.112 0.000 1.097 236 A HN 0.332 nan 8.150 nan 0.000 0.634 237 N N 0.000 118.650 118.700 -0.084 0.000 1.763 237 N HA 0.000 4.753 4.740 0.022 0.000 0.220 237 N CA 0.000 53.013 53.050 -0.062 0.000 0.885 237 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667