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 1oik_1_D DATA FIRST_RESID 14 DATA SEQUENCE ELDVHPVAGR IGAEIRGVKL SPDLDAATVE AIQAALVRHK VIFFRGQTHL DATA SEQUENCE DDQSQEGFAK LLGEPVAHXX XPVVDGTRYL LQLDXXXXXR ANSWHTDVTF DATA SEQUENCE VEAYPKASIL RSVVAPASGG DTVWANTAAA YQELPEPLRE LADKLWAVHS DATA SEQUENCE NRXXXXXXXX XXXXXXXXXX XXXXXXXVYE TEHPVVRVHP ISGERALQLG DATA SEQUENCE HFVKRIKGYS LADSQHLFAV LQGHVTRLEN TVRWRWEAGD VAIWDNRATQ DATA SEQUENCE HYAVDDYGTQ PRIVRRVTLA GEVPVGVDGQ LSRTTRK 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.607 176.600 0.012 0.000 1.382 14 E CA 0.000 56.405 56.400 0.008 0.000 0.976 14 E CB 0.000 29.701 29.700 0.002 0.000 0.812 15 L N 0.773 122.005 121.223 0.016 0.000 2.464 15 L HA 0.402 4.742 4.340 0.000 0.000 0.264 15 L C 0.514 177.381 176.870 -0.005 0.000 1.199 15 L CA -0.726 54.127 54.840 0.020 0.000 0.818 15 L CB 1.039 43.117 42.059 0.033 0.000 1.102 15 L HN 0.658 nan 8.230 nan 0.000 0.473 16 D N 1.783 122.190 120.400 0.012 0.000 2.435 16 D HA 0.228 4.868 4.640 0.000 0.000 0.230 16 D C -0.836 175.448 176.300 -0.026 0.000 1.215 16 D CA -0.058 53.944 54.000 0.004 0.000 0.947 16 D CB 0.454 41.312 40.800 0.096 0.000 1.048 16 D HN 0.025 nan 8.370 nan 0.000 0.512 17 V N 5.457 125.265 119.914 -0.177 0.000 2.398 17 V HA 0.264 4.384 4.120 0.000 0.000 0.286 17 V C -0.050 175.801 176.094 -0.405 0.000 1.026 17 V CA -0.723 61.451 62.300 -0.210 0.000 0.868 17 V CB 1.575 33.294 31.823 -0.172 0.000 0.982 17 V HN 0.492 nan 8.190 nan 0.000 0.443 18 H N 4.742 123.732 119.070 -0.133 0.000 2.792 18 H HA 0.320 4.877 4.556 0.000 0.000 0.298 18 H C -2.629 172.629 175.328 -0.116 0.000 1.042 18 H CA -1.920 54.073 56.048 -0.092 0.000 1.300 18 H CB 2.007 31.741 29.762 -0.047 0.000 1.431 18 H HN 0.419 nan 8.280 nan 0.000 0.496 19 P HA -0.076 nan 4.420 nan 0.000 0.265 19 P C 0.925 178.246 177.300 0.035 0.000 1.193 19 P CA 0.094 63.156 63.100 -0.064 0.000 0.765 19 P CB 1.473 33.159 31.700 -0.022 0.000 0.823 20 V N 2.212 122.166 119.914 0.067 0.000 2.436 20 V HA 0.161 4.281 4.120 0.000 0.000 0.240 20 V C 1.005 177.149 176.094 0.084 0.000 1.040 20 V CA 1.738 64.099 62.300 0.100 0.000 1.052 20 V CB -0.674 31.249 31.823 0.168 0.000 0.707 20 V HN 0.605 nan 8.190 nan 0.000 0.469 21 A N -0.415 122.466 122.820 0.102 0.000 2.344 21 A HA 0.689 5.009 4.320 0.000 0.000 0.307 21 A C 1.319 178.951 177.584 0.080 0.000 1.151 21 A CA 0.222 52.311 52.037 0.088 0.000 0.842 21 A CB 0.937 20.002 19.000 0.110 0.000 1.350 21 A HN 0.288 nan 8.150 nan 0.000 0.459 22 G N -0.800 108.039 108.800 0.065 0.000 2.422 22 G HA2 -0.059 3.901 3.960 0.000 0.000 0.218 22 G HA3 -0.059 3.901 3.960 0.000 0.000 0.218 22 G C 1.115 176.055 174.900 0.066 0.000 1.140 22 G CA 0.828 45.962 45.100 0.057 0.000 0.775 22 G HN 0.659 nan 8.290 nan 0.000 0.545 23 R N -1.152 119.393 120.500 0.075 0.000 2.535 23 R HA 0.548 4.889 4.340 0.000 0.000 0.323 23 R C -0.313 176.042 176.300 0.091 0.000 0.979 23 R CA -0.121 56.022 56.100 0.070 0.000 1.120 23 R CB 0.833 31.165 30.300 0.053 0.000 1.306 23 R HN 0.373 nan 8.270 nan 0.000 0.540 24 I N -1.240 119.402 120.570 0.120 0.000 2.800 24 I HA 0.473 4.644 4.170 0.000 0.000 0.294 24 I C -1.792 174.415 176.117 0.151 0.000 1.538 24 I CA -0.217 61.165 61.300 0.136 0.000 1.010 24 I CB 2.126 40.210 38.000 0.141 0.000 1.381 24 I HN 0.215 nan 8.210 nan 0.000 0.462 25 G N 4.645 113.517 108.800 0.120 0.000 3.055 25 G HA2 0.528 4.488 3.960 0.000 0.000 0.686 25 G HA3 0.528 4.488 3.960 0.000 0.000 0.686 25 G C -1.171 173.737 174.900 0.012 0.000 1.087 25 G CA -0.239 44.921 45.100 0.100 0.000 0.779 25 G HN 1.686 nan 8.290 nan 0.000 0.599 26 A N 1.819 124.570 122.820 -0.115 0.000 2.488 26 A HA 0.818 5.138 4.320 0.000 0.000 0.295 26 A C -0.246 177.254 177.584 -0.139 0.000 1.045 26 A CA 0.046 51.947 52.037 -0.225 0.000 0.703 26 A CB 1.715 20.275 19.000 -0.733 0.000 1.271 26 A HN 1.187 nan 8.150 nan 0.000 0.400 27 E N 2.229 122.409 120.200 -0.033 0.000 2.283 27 E HA 0.505 4.855 4.350 0.000 0.000 0.278 27 E C -1.041 175.459 176.600 -0.167 0.000 1.027 27 E CA -0.320 56.031 56.400 -0.082 0.000 0.843 27 E CB 0.625 30.361 29.700 0.060 0.000 1.062 27 E HN 0.558 nan 8.360 nan 0.000 0.401 28 I N 5.186 125.528 120.570 -0.380 0.000 2.330 28 I HA 0.309 4.479 4.170 0.000 0.000 0.289 28 I C 0.364 176.410 176.117 -0.119 0.000 1.001 28 I CA -0.507 60.608 61.300 -0.308 0.000 1.193 28 I CB 1.192 38.841 38.000 -0.585 0.000 1.345 28 I HN 0.426 nan 8.210 nan 0.000 0.461 29 R N 3.268 123.790 120.500 0.037 0.000 2.607 29 R HA 0.567 4.907 4.340 0.000 0.000 0.261 29 R C 0.881 177.238 176.300 0.096 0.000 1.051 29 R CA -0.261 55.884 56.100 0.076 0.000 1.110 29 R CB 0.975 31.321 30.300 0.077 0.000 1.158 29 R HN 0.853 nan 8.270 nan 0.000 0.543 30 G N -0.139 108.715 108.800 0.090 0.000 2.179 30 G HA2 -0.233 3.728 3.960 0.000 0.000 0.257 30 G HA3 -0.233 3.728 3.960 0.000 0.000 0.257 30 G C -0.386 174.566 174.900 0.087 0.000 1.010 30 G CA 0.231 45.377 45.100 0.076 0.000 0.736 30 G HN 0.309 nan 8.290 nan 0.000 0.513 31 V N 0.081 120.073 119.914 0.130 0.000 2.638 31 V HA 0.627 4.748 4.120 0.000 0.000 0.306 31 V C 0.146 176.295 176.094 0.093 0.000 1.052 31 V CA -0.700 61.676 62.300 0.127 0.000 0.885 31 V CB 2.117 34.077 31.823 0.227 0.000 0.999 31 V HN 0.426 nan 8.190 nan 0.000 0.424 32 K N 5.716 126.116 120.400 -0.001 0.000 2.367 32 K HA 0.613 4.934 4.320 0.000 0.000 0.263 32 K C -0.970 175.565 176.600 -0.108 0.000 1.000 32 K CA -0.600 55.651 56.287 -0.060 0.000 0.891 32 K CB 1.011 33.391 32.500 -0.200 0.000 1.117 32 K HN 0.640 nan 8.250 nan 0.000 0.443 33 L N 3.276 124.399 121.223 -0.167 0.000 2.426 33 L HA 0.247 4.588 4.340 0.000 0.000 0.271 33 L C 0.222 177.012 176.870 -0.132 0.000 1.169 33 L CA 0.018 54.592 54.840 -0.444 0.000 0.836 33 L CB 0.949 42.333 42.059 -1.124 0.000 1.112 33 L HN 0.925 nan 8.230 nan 0.000 0.465 34 S N 1.210 116.884 115.700 -0.042 0.000 2.611 34 S HA 0.371 4.841 4.470 0.000 0.000 0.270 34 S C -2.650 172.071 174.600 0.201 0.000 1.131 34 S CA -1.002 57.256 58.200 0.096 0.000 0.826 34 S CB 1.734 64.962 63.200 0.046 0.000 1.095 34 S HN 0.305 nan 8.310 nan 0.000 0.461 35 P HA 0.145 nan 4.420 nan 0.000 0.234 35 P C -0.178 177.167 177.300 0.074 0.000 1.167 35 P CA 0.823 63.992 63.100 0.115 0.000 0.763 35 P CB -0.130 31.619 31.700 0.081 0.000 0.835 36 D N -1.015 119.426 120.400 0.069 0.000 2.501 36 D HA 0.137 4.777 4.640 0.000 0.000 0.226 36 D C 0.427 176.751 176.300 0.041 0.000 1.198 36 D CA -0.052 53.973 54.000 0.041 0.000 0.830 36 D CB 0.357 41.173 40.800 0.026 0.000 1.014 36 D HN 0.220 nan 8.370 nan 0.000 0.496 37 L N 1.685 122.948 121.223 0.066 0.000 2.397 37 L HA 0.080 4.420 4.340 0.000 0.000 0.271 37 L C 0.728 177.621 176.870 0.038 0.000 1.148 37 L CA -0.519 54.358 54.840 0.062 0.000 0.825 37 L CB 0.585 42.712 42.059 0.114 0.000 1.117 37 L HN 0.016 nan 8.230 nan 0.000 0.456 38 D N 1.467 121.885 120.400 0.030 0.000 2.357 38 D HA 0.184 4.824 4.640 0.000 0.000 0.242 38 D C 0.909 177.218 176.300 0.016 0.000 1.153 38 D CA -0.057 53.954 54.000 0.019 0.000 0.918 38 D CB 1.138 41.948 40.800 0.016 0.000 1.181 38 D HN 0.541 nan 8.370 nan 0.000 0.435 39 A N 1.696 124.520 122.820 0.005 0.000 2.032 39 A HA -0.076 4.245 4.320 0.000 0.000 0.221 39 A C 2.148 179.736 177.584 0.005 0.000 1.165 39 A CA 2.088 54.125 52.037 -0.001 0.000 0.645 39 A CB -1.201 17.795 19.000 -0.007 0.000 0.807 39 A HN 0.728 nan 8.150 nan 0.000 0.453 40 A N -1.278 121.550 122.820 0.012 0.000 1.874 40 A HA 0.009 4.329 4.320 0.000 0.000 0.214 40 A C 2.302 179.903 177.584 0.028 0.000 1.189 40 A CA 2.029 54.076 52.037 0.016 0.000 0.615 40 A CB -1.068 17.942 19.000 0.015 0.000 0.830 40 A HN 0.413 nan 8.150 nan 0.000 0.443 41 T N -0.149 114.428 114.554 0.038 0.000 2.737 41 T HA -0.110 4.240 4.350 0.000 0.000 0.265 41 T C 1.891 176.635 174.700 0.073 0.000 1.038 41 T CA 1.546 63.684 62.100 0.062 0.000 1.144 41 T CB -0.478 68.431 68.868 0.069 0.000 0.866 41 T HN 0.117 nan 8.240 nan 0.000 0.434 42 V N 1.578 121.524 119.914 0.053 0.000 2.332 42 V HA -0.222 3.898 4.120 0.000 0.000 0.248 42 V C 2.555 178.663 176.094 0.024 0.000 1.055 42 V CA 2.079 64.399 62.300 0.034 0.000 1.038 42 V CB -0.583 31.232 31.823 -0.013 0.000 0.651 42 V HN 0.576 nan 8.190 nan 0.000 0.450 43 E N 0.132 120.341 120.200 0.016 0.000 2.072 43 E HA -0.188 4.162 4.350 0.000 0.000 0.191 43 E C 2.187 178.800 176.600 0.021 0.000 0.985 43 E CA 1.226 57.631 56.400 0.008 0.000 0.801 43 E CB -0.217 29.485 29.700 0.003 0.000 0.750 43 E HN 0.567 nan 8.360 nan 0.000 0.452 44 A N 0.795 123.636 122.820 0.036 0.000 2.015 44 A HA -0.085 4.235 4.320 0.000 0.000 0.219 44 A C 2.082 179.706 177.584 0.066 0.000 1.163 44 A CA 0.790 52.853 52.037 0.043 0.000 0.646 44 A CB -0.405 18.623 19.000 0.046 0.000 0.806 44 A HN 0.329 nan 8.150 nan 0.000 0.448 45 I N -0.782 119.845 120.570 0.095 0.000 2.286 45 I HA -0.214 3.956 4.170 0.000 0.000 0.245 45 I C 2.610 178.780 176.117 0.089 0.000 1.104 45 I CA 0.896 62.283 61.300 0.144 0.000 1.397 45 I CB -0.234 37.896 38.000 0.217 0.000 1.072 45 I HN 0.336 nan 8.210 nan 0.000 0.417 46 Q N 0.530 120.357 119.800 0.045 0.000 2.119 46 Q HA -0.145 4.195 4.340 0.000 0.000 0.201 46 Q C 2.402 178.407 176.000 0.008 0.000 0.972 46 Q CA 1.749 57.561 55.803 0.014 0.000 0.847 46 Q CB -0.258 28.475 28.738 -0.008 0.000 0.903 46 Q HN 0.551 nan 8.270 nan 0.000 0.433 47 A N 0.911 123.736 122.820 0.009 0.000 1.897 47 A HA 0.016 4.336 4.320 0.000 0.000 0.215 47 A C 2.324 179.905 177.584 -0.006 0.000 1.181 47 A CA 1.533 53.564 52.037 -0.010 0.000 0.620 47 A CB -0.564 18.431 19.000 -0.008 0.000 0.821 47 A HN 0.344 nan 8.150 nan 0.000 0.443 48 A N -0.462 122.383 122.820 0.041 0.000 1.933 48 A HA -0.037 4.283 4.320 0.000 0.000 0.218 48 A C 2.120 179.759 177.584 0.092 0.000 1.175 48 A CA 1.709 53.816 52.037 0.118 0.000 0.628 48 A CB -0.573 18.487 19.000 0.101 0.000 0.814 48 A HN 0.635 nan 8.150 nan 0.000 0.444 49 L N -0.195 121.048 121.223 0.034 0.000 2.027 49 L HA -0.094 4.246 4.340 0.000 0.000 0.206 49 L C 2.387 179.247 176.870 -0.016 0.000 1.074 49 L CA 1.848 56.691 54.840 0.005 0.000 0.745 49 L CB -0.468 41.596 42.059 0.009 0.000 0.898 49 L HN 0.146 nan 8.230 nan 0.000 0.433 50 V N -0.029 119.859 119.914 -0.042 0.000 2.343 50 V HA -0.280 3.840 4.120 0.000 0.000 0.247 50 V C 2.773 178.773 176.094 -0.156 0.000 1.051 50 V CA 2.153 64.388 62.300 -0.108 0.000 1.036 50 V CB -0.734 31.006 31.823 -0.139 0.000 0.654 50 V HN 0.532 nan 8.190 nan 0.000 0.451 51 R N -1.049 119.340 120.500 -0.184 0.000 2.073 51 R HA -0.117 4.223 4.340 0.000 0.000 0.229 51 R C 2.180 178.241 176.300 -0.398 0.000 1.120 51 R CA 1.472 57.372 56.100 -0.334 0.000 0.967 51 R CB -0.102 29.914 30.300 -0.473 0.000 0.862 51 R HN 0.596 nan 8.270 nan 0.000 0.436 52 H N -0.864 118.165 119.070 -0.069 0.000 2.740 52 H HA 0.212 4.768 4.556 0.000 0.000 0.265 52 H C 0.629 175.911 175.328 -0.077 0.000 0.978 52 H CA 0.470 56.476 56.048 -0.071 0.000 1.198 52 H CB 0.987 30.691 29.762 -0.097 0.000 1.467 52 H HN 0.046 nan 8.280 nan 0.000 0.511 53 K N -0.433 119.980 120.400 0.021 0.000 3.467 53 K HA -0.166 4.155 4.320 0.000 0.000 0.375 53 K C 0.013 176.589 176.600 -0.039 0.000 0.589 53 K CA 1.243 57.545 56.287 0.024 0.000 1.651 53 K CB -0.959 31.581 32.500 0.067 0.000 1.135 53 K HN 0.193 nan 8.250 nan 0.000 0.459 54 V N 1.165 120.958 119.914 -0.201 0.000 2.760 54 V HA 0.722 4.843 4.120 0.000 0.000 0.309 54 V C -1.294 174.338 176.094 -0.770 0.000 1.077 54 V CA -0.558 61.401 62.300 -0.569 0.000 0.910 54 V CB 1.515 32.663 31.823 -1.124 0.000 1.008 54 V HN 0.285 nan 8.190 nan 0.000 0.424 55 I N 2.745 122.795 120.570 -0.867 0.000 2.785 55 I HA 0.749 4.919 4.170 0.000 0.000 0.302 55 I C -1.575 173.828 176.117 -1.190 0.000 1.069 55 I CA -0.715 60.056 61.300 -0.882 0.000 1.045 55 I CB 2.335 40.060 38.000 -0.457 0.000 1.236 55 I HN 0.452 nan 8.210 nan 0.000 0.429 56 F N 3.368 122.871 119.950 -0.745 0.000 2.532 56 F HA 0.669 5.196 4.527 0.000 0.000 0.321 56 F C -0.907 174.434 175.800 -0.766 0.000 1.089 56 F CA -0.633 56.877 58.000 -0.816 0.000 0.926 56 F CB 1.975 40.151 39.000 -1.373 0.000 1.168 56 F HN 0.238 nan 8.300 nan 0.000 0.459 57 F N 2.349 122.264 119.950 -0.059 0.000 2.539 57 F HA 0.552 5.080 4.527 0.000 0.000 0.328 57 F C 0.103 175.950 175.800 0.079 0.000 1.148 57 F CA -0.947 57.056 58.000 0.004 0.000 0.940 57 F CB 1.446 40.421 39.000 -0.042 0.000 1.194 57 F HN 0.269 nan 8.300 nan 0.000 0.438 58 R N 0.781 121.437 120.500 0.259 0.000 2.549 58 R HA 0.598 4.939 4.340 0.000 0.000 0.267 58 R C 0.763 177.185 176.300 0.203 0.000 1.045 58 R CA -0.351 55.901 56.100 0.254 0.000 1.115 58 R CB 0.979 31.418 30.300 0.231 0.000 1.121 58 R HN 0.899 nan 8.270 nan 0.000 0.543 59 G N 1.363 110.268 108.800 0.175 0.000 2.273 59 G HA2 -0.236 3.724 3.960 0.000 0.000 0.280 59 G HA3 -0.236 3.724 3.960 0.000 0.000 0.280 59 G C 0.147 175.137 174.900 0.151 0.000 1.047 59 G CA -0.001 45.183 45.100 0.141 0.000 0.869 59 G HN 0.472 nan 8.290 nan 0.000 0.502 60 Q N 0.394 120.254 119.800 0.099 0.000 2.620 60 Q HA 0.138 4.478 4.340 0.000 0.000 0.333 60 Q C 2.012 177.860 176.000 -0.255 0.000 1.017 60 Q CA 0.789 56.558 55.803 -0.058 0.000 0.962 60 Q CB -0.299 28.359 28.738 -0.134 0.000 1.297 60 Q HN 0.791 nan 8.270 nan 0.000 0.419 61 T N -2.941 111.596 114.554 -0.028 0.000 3.007 61 T HA -0.139 4.211 4.350 0.000 0.000 0.270 61 T C 1.487 176.153 174.700 -0.057 0.000 1.107 61 T CA 1.184 63.266 62.100 -0.029 0.000 1.118 61 T CB -0.299 68.597 68.868 0.048 0.000 0.889 61 T HN 0.526 nan 8.240 nan 0.000 0.506 62 H N 0.025 119.099 119.070 0.006 0.000 2.495 62 H HA 0.209 4.765 4.556 0.000 0.000 0.287 62 H C 0.916 176.240 175.328 -0.006 0.000 1.033 62 H CA -0.274 55.774 56.048 -0.001 0.000 1.307 62 H CB -0.655 29.102 29.762 -0.008 0.000 1.401 62 H HN 0.297 nan 8.280 nan 0.000 0.555 63 L N 3.580 124.397 121.223 -0.676 0.000 2.461 63 L HA 0.126 4.466 4.340 0.000 0.000 0.272 63 L C -0.142 176.644 176.870 -0.141 0.000 1.197 63 L CA 0.391 55.008 54.840 -0.372 0.000 0.836 63 L CB 0.823 42.619 42.059 -0.439 0.000 1.105 63 L HN 0.546 nan 8.230 nan 0.000 0.477 64 D N 0.060 120.426 120.400 -0.058 0.000 2.744 64 D HA 0.281 4.921 4.640 0.000 0.000 0.304 64 D C 0.256 176.554 176.300 -0.002 0.000 1.179 64 D CA -0.489 53.497 54.000 -0.024 0.000 1.024 64 D CB 0.324 41.122 40.800 -0.004 0.000 1.453 64 D HN 0.353 nan 8.370 nan 0.000 0.529 65 D N -0.707 119.697 120.400 0.007 0.000 2.116 65 D HA -0.170 4.471 4.640 0.000 0.000 0.193 65 D C 1.711 178.032 176.300 0.035 0.000 0.998 65 D CA 1.812 55.823 54.000 0.020 0.000 0.836 65 D CB -0.118 40.691 40.800 0.015 0.000 0.951 65 D HN 0.373 nan 8.370 nan 0.000 0.449 66 Q N -0.084 119.735 119.800 0.032 0.000 2.083 66 Q HA 0.016 4.356 4.340 0.000 0.000 0.198 66 Q C 2.208 178.243 176.000 0.059 0.000 0.969 66 Q CA 0.904 56.732 55.803 0.042 0.000 0.838 66 Q CB -0.447 28.310 28.738 0.031 0.000 0.900 66 Q HN 0.081 nan 8.270 nan 0.000 0.436 67 S N -0.150 115.582 115.700 0.054 0.000 2.402 67 S HA -0.202 4.268 4.470 0.000 0.000 0.229 67 S C 1.883 176.540 174.600 0.095 0.000 1.021 67 S CA 1.325 59.566 58.200 0.069 0.000 0.974 67 S CB -0.074 63.158 63.200 0.054 0.000 0.800 67 S HN 0.475 nan 8.310 nan 0.000 0.484 68 Q N 0.501 120.344 119.800 0.072 0.000 2.046 68 Q HA -0.116 4.225 4.340 0.000 0.000 0.200 68 Q C 2.084 178.173 176.000 0.149 0.000 0.975 68 Q CA 1.709 57.573 55.803 0.102 0.000 0.836 68 Q CB -0.315 28.457 28.738 0.057 0.000 0.896 68 Q HN 0.683 nan 8.270 nan 0.000 0.428 69 E N -0.927 119.341 120.200 0.113 0.000 2.153 69 E HA -0.151 4.200 4.350 0.000 0.000 0.194 69 E C 1.732 178.389 176.600 0.095 0.000 0.988 69 E CA 1.204 57.676 56.400 0.121 0.000 0.811 69 E CB -0.235 29.554 29.700 0.148 0.000 0.746 69 E HN 0.544 nan 8.360 nan 0.000 0.466 70 G N 0.065 108.925 108.800 0.099 0.000 2.408 70 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 70 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 70 G C 1.286 176.225 174.900 0.065 0.000 1.156 70 G CA 0.367 45.511 45.100 0.073 0.000 0.793 70 G HN 0.370 nan 8.290 nan 0.000 0.535 71 F N 2.716 122.650 119.950 -0.025 0.000 2.095 71 F HA -0.022 4.505 4.527 0.000 0.000 0.298 71 F C 2.686 178.445 175.800 -0.069 0.000 1.104 71 F CA 1.464 59.432 58.000 -0.053 0.000 1.232 71 F CB -0.341 38.614 39.000 -0.074 0.000 0.987 71 F HN 0.213 nan 8.300 nan 0.000 0.475 72 A N 0.162 122.835 122.820 -0.245 0.000 1.940 72 A HA -0.235 4.085 4.320 0.000 0.000 0.219 72 A C 2.234 179.597 177.584 -0.368 0.000 1.176 72 A CA 1.898 53.714 52.037 -0.368 0.000 0.631 72 A CB -0.795 18.121 19.000 -0.140 0.000 0.814 72 A HN 0.494 nan 8.150 nan 0.000 0.446 73 K N -0.422 119.835 120.400 -0.238 0.000 2.209 73 K HA 0.006 4.326 4.320 0.000 0.000 0.204 73 K C 1.516 177.988 176.600 -0.213 0.000 1.048 73 K CA 0.984 57.158 56.287 -0.188 0.000 0.940 73 K CB -0.297 32.147 32.500 -0.093 0.000 0.729 73 K HN 0.526 nan 8.250 nan 0.000 0.451 74 L N 0.370 121.423 121.223 -0.285 0.000 2.376 74 L HA -0.099 4.242 4.340 0.000 0.000 0.219 74 L C 1.714 178.416 176.870 -0.280 0.000 1.133 74 L CA 0.698 55.382 54.840 -0.260 0.000 0.816 74 L CB -0.138 41.753 42.059 -0.280 0.000 0.933 74 L HN 0.192 nan 8.230 nan 0.000 0.449 75 L N -1.522 119.487 121.223 -0.356 0.000 2.515 75 L HA 0.352 4.692 4.340 0.000 0.000 0.223 75 L C 0.983 177.727 176.870 -0.211 0.000 1.079 75 L CA 0.291 54.957 54.840 -0.290 0.000 0.857 75 L CB 0.357 42.198 42.059 -0.364 0.000 1.050 75 L HN 0.305 nan 8.230 nan 0.000 0.476 76 G N -0.723 107.948 108.800 -0.214 0.000 2.335 76 G HA2 0.370 4.330 3.960 0.000 0.000 0.291 76 G HA3 0.370 4.330 3.960 0.000 0.000 0.291 76 G C -1.606 173.177 174.900 -0.195 0.000 1.261 76 G CA -0.021 44.972 45.100 -0.178 0.000 0.871 76 G HN -0.139 nan 8.290 nan 0.000 0.491 77 E N 0.658 120.745 120.200 -0.190 0.000 2.046 77 E HA 0.718 5.068 4.350 0.000 0.000 0.279 77 E C -2.669 173.744 176.600 -0.312 0.000 0.989 77 E CA -1.682 54.584 56.400 -0.222 0.000 0.798 77 E CB 0.733 30.335 29.700 -0.163 0.000 1.086 77 E HN 0.406 nan 8.360 nan 0.000 0.399 78 P HA 0.183 nan 4.420 nan 0.000 0.266 78 P C -0.547 176.345 177.300 -0.680 0.000 1.195 78 P CA -0.127 62.567 63.100 -0.677 0.000 0.768 78 P CB 1.232 32.213 31.700 -1.198 0.000 0.838 79 V N 2.587 122.300 119.914 -0.337 0.000 2.686 79 V HA 0.655 4.775 4.120 0.000 0.000 0.306 79 V C -0.515 175.634 176.094 0.091 0.000 1.065 79 V CA -0.989 61.256 62.300 -0.092 0.000 0.894 79 V CB 1.724 33.501 31.823 -0.076 0.000 1.004 79 V HN 0.714 nan 8.190 nan 0.000 0.424 80 A N 5.377 128.335 122.820 0.231 0.000 2.561 80 A HA 0.216 4.537 4.320 0.000 0.000 0.234 80 A C 0.571 178.252 177.584 0.162 0.000 1.055 80 A CA 0.456 52.621 52.037 0.213 0.000 0.756 80 A CB -0.204 18.908 19.000 0.186 0.000 0.986 80 A HN 1.261 nan 8.150 nan 0.000 0.505 86 V N -2.192 117.736 119.914 0.023 0.000 2.864 86 V HA 0.762 4.883 4.120 0.000 0.000 0.314 86 V C -0.031 176.068 176.094 0.009 0.000 1.073 86 V CA -0.970 61.343 62.300 0.022 0.000 0.956 86 V CB 1.736 33.569 31.823 0.018 0.000 1.023 86 V HN 0.414 nan 8.190 nan 0.000 0.435 87 V N 2.978 122.900 119.914 0.013 0.000 2.720 87 V HA 0.035 4.155 4.120 0.000 0.000 0.307 87 V C 0.508 176.600 176.094 -0.004 0.000 1.071 87 V CA 0.537 62.841 62.300 0.006 0.000 1.199 87 V CB -0.210 31.620 31.823 0.012 0.000 0.900 87 V HN 0.994 nan 8.190 nan 0.000 0.494 88 D N 3.387 123.784 120.400 -0.005 0.000 2.341 88 D HA 0.385 5.025 4.640 0.000 0.000 0.245 88 D C 1.162 177.455 176.300 -0.012 0.000 1.106 88 D CA 1.085 55.078 54.000 -0.011 0.000 0.905 88 D CB 1.336 42.131 40.800 -0.008 0.000 1.202 88 D HN 0.941 nan 8.370 nan 0.000 0.426 89 G N 1.215 110.004 108.800 -0.019 0.000 2.184 89 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 89 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 89 G C 0.494 175.378 174.900 -0.027 0.000 0.975 89 G CA 0.838 45.927 45.100 -0.019 0.000 0.642 89 G HN 0.840 nan 8.290 nan 0.000 0.536 90 T N -3.717 110.813 114.554 -0.039 0.000 2.906 90 T HA 0.746 5.096 4.350 0.000 0.000 0.295 90 T C 0.825 175.443 174.700 -0.138 0.000 1.075 90 T CA -0.407 61.658 62.100 -0.058 0.000 1.005 90 T CB 2.028 70.890 68.868 -0.011 0.000 1.136 90 T HN 0.084 nan 8.240 nan 0.000 0.498 91 R N -0.065 120.262 120.500 -0.288 0.000 2.223 91 R HA 0.269 4.609 4.340 0.000 0.000 0.198 91 R C 0.466 176.446 176.300 -0.532 0.000 0.984 91 R CA 0.617 56.367 56.100 -0.583 0.000 1.018 91 R CB 0.129 29.765 30.300 -1.106 0.000 0.945 91 R HN 0.689 nan 8.270 nan 0.000 0.479 92 Y N -1.607 118.704 120.300 0.018 0.000 2.476 92 Y HA 0.268 4.819 4.550 0.000 0.000 0.261 92 Y C -0.211 175.706 175.900 0.029 0.000 1.077 92 Y CA -1.145 56.968 58.100 0.023 0.000 1.240 92 Y CB 0.426 38.892 38.460 0.010 0.000 1.317 92 Y HN -0.119 nan 8.280 nan 0.000 0.540 93 L N 2.082 123.392 121.223 0.145 0.000 2.361 93 L HA 0.346 4.686 4.340 0.000 0.000 0.278 93 L C -0.542 176.375 176.870 0.079 0.000 1.113 93 L CA -0.414 54.488 54.840 0.103 0.000 0.849 93 L CB 0.395 42.496 42.059 0.070 0.000 1.155 93 L HN 0.171 nan 8.230 nan 0.000 0.452 94 L N 4.827 126.099 121.223 0.082 0.000 2.295 94 L HA 0.462 4.802 4.340 0.000 0.000 0.285 94 L C -0.283 176.615 176.870 0.045 0.000 1.035 94 L CA -0.105 54.774 54.840 0.064 0.000 0.806 94 L CB 1.352 43.462 42.059 0.084 0.000 1.214 94 L HN 0.752 nan 8.230 nan 0.000 0.426 95 Q N 3.904 123.719 119.800 0.025 0.000 2.257 95 Q HA 0.700 5.040 4.340 0.000 0.000 0.255 95 Q C -1.488 174.517 176.000 0.009 0.000 0.920 95 Q CA -0.638 55.172 55.803 0.012 0.000 0.927 95 Q CB 1.683 30.422 28.738 0.003 0.000 1.229 95 Q HN 0.744 nan 8.270 nan 0.000 0.433 96 L N 1.383 122.609 121.223 0.005 0.000 2.325 96 L HA 0.834 5.175 4.340 0.000 0.000 0.281 96 L C -0.377 176.486 176.870 -0.010 0.000 1.004 96 L CA 0.229 55.072 54.840 0.004 0.000 0.823 96 L CB 0.598 42.672 42.059 0.023 0.000 1.236 96 L HN 0.955 nan 8.230 nan 0.000 0.415 104 A N 2.771 125.494 122.820 -0.161 0.000 3.163 104 A HA 0.103 4.423 4.320 0.000 0.000 0.283 104 A C 0.115 177.426 177.584 -0.456 0.000 1.412 104 A CA -0.462 51.418 52.037 -0.262 0.000 1.053 104 A CB -0.451 18.483 19.000 -0.110 0.000 1.082 104 A HN 0.604 nan 8.150 nan 0.000 0.639 105 N N 0.725 119.086 118.700 -0.565 0.000 3.303 105 N HA 0.106 4.846 4.740 0.000 0.000 0.304 105 N C -0.571 174.210 175.510 -1.216 0.000 1.302 105 N CA 0.476 52.891 53.050 -1.059 0.000 1.213 105 N CB 0.191 38.339 38.487 -0.566 0.000 1.481 105 N HN 0.195 nan 8.380 nan 0.000 0.546 106 S N 0.304 115.357 115.700 -1.080 0.000 2.562 106 S HA 0.341 4.811 4.470 0.000 0.000 0.274 106 S C -1.441 173.038 174.600 -0.202 0.000 1.160 106 S CA -0.902 56.995 58.200 -0.505 0.000 0.933 106 S CB 0.260 63.173 63.200 -0.478 0.000 1.100 106 S HN 0.364 nan 8.310 nan 0.000 0.468 107 W N 5.692 127.081 121.300 0.149 0.000 2.251 107 W HA 0.421 5.082 4.660 0.001 0.000 0.327 107 W C 1.004 177.559 176.519 0.060 0.000 1.361 107 W CA 0.664 58.082 57.345 0.122 0.000 1.234 107 W CB 0.438 29.984 29.460 0.142 0.000 1.212 107 W HN 0.724 nan 8.180 nan 0.000 0.557 108 H N 0.065 119.196 119.070 0.101 0.000 3.060 108 H HA 0.314 4.870 4.556 0.000 0.000 0.330 108 H C -1.510 173.793 175.328 -0.041 0.000 1.305 108 H CA -1.042 54.995 56.048 -0.018 0.000 1.209 108 H CB 0.627 30.260 29.762 -0.216 0.000 1.913 108 H HN 0.109 nan 8.280 nan 0.000 0.534 109 T N 2.357 116.982 114.554 0.119 0.000 2.829 109 T HA 0.148 4.498 4.350 0.000 0.000 0.282 109 T C -0.240 174.652 174.700 0.320 0.000 0.990 109 T CA -0.591 61.583 62.100 0.124 0.000 1.028 109 T CB 0.849 69.725 68.868 0.013 0.000 0.951 109 T HN 0.396 nan 8.240 nan 0.000 0.460 110 D N 2.336 122.983 120.400 0.412 0.000 2.417 110 D HA 0.143 4.783 4.640 0.000 0.000 0.250 110 D C 0.985 177.345 176.300 0.100 0.000 1.166 110 D CA 0.204 54.490 54.000 0.477 0.000 0.881 110 D CB 0.719 41.850 40.800 0.552 0.000 1.164 110 D HN 0.479 nan 8.370 nan 0.000 0.467 111 V N 1.952 121.810 119.914 -0.093 0.000 4.654 111 V HA -0.321 3.800 4.120 0.000 0.000 0.261 111 V C 1.816 177.355 176.094 -0.924 0.000 0.471 111 V CA 1.670 63.465 62.300 -0.843 0.000 0.802 111 V CB -2.933 28.495 31.823 -0.657 0.000 0.768 111 V HN 0.802 nan 8.190 nan 0.000 1.286 112 T N -2.165 112.030 114.554 -0.598 0.000 3.113 112 T HA -0.029 4.321 4.350 0.000 0.000 0.263 112 T C 1.123 175.720 174.700 -0.171 0.000 1.143 112 T CA 1.265 63.054 62.100 -0.518 0.000 1.090 112 T CB -0.593 67.944 68.868 -0.551 0.000 0.922 112 T HN 1.011 nan 8.240 nan 0.000 0.521 113 F N 2.267 122.100 119.950 -0.196 0.000 2.641 113 F HA 0.367 4.894 4.527 0.000 0.000 0.298 113 F C 0.599 176.350 175.800 -0.081 0.000 1.146 113 F CA -0.874 57.081 58.000 -0.075 0.000 1.464 113 F CB -1.173 37.704 39.000 -0.206 0.000 1.101 113 F HN 0.196 nan 8.300 nan 0.000 0.585 114 V N -2.175 117.550 119.914 -0.315 0.000 2.994 114 V HA 0.425 4.545 4.120 0.000 0.000 0.318 114 V C 0.988 177.107 176.094 0.042 0.000 1.085 114 V CA -0.899 61.281 62.300 -0.200 0.000 0.998 114 V CB 1.789 33.339 31.823 -0.455 0.000 1.063 114 V HN 0.111 nan 8.190 nan 0.000 0.447 115 E N 1.815 122.020 120.200 0.009 0.000 2.028 115 E HA 0.108 4.458 4.350 0.000 0.000 0.191 115 E C 1.073 177.695 176.600 0.037 0.000 0.988 115 E CA 1.496 57.905 56.400 0.016 0.000 0.799 115 E CB 0.013 29.708 29.700 -0.007 0.000 0.755 115 E HN 0.974 nan 8.360 nan 0.000 0.447 116 A N 1.045 123.830 122.820 -0.059 0.000 2.937 116 A HA 0.262 4.582 4.320 0.000 0.000 0.338 116 A C -0.644 176.824 177.584 -0.193 0.000 1.273 116 A CA -0.636 51.297 52.037 -0.174 0.000 0.937 116 A CB -0.571 18.349 19.000 -0.133 0.000 1.133 116 A HN 0.268 nan 8.150 nan 0.000 0.491 117 Y N -0.081 120.145 120.300 -0.125 0.000 2.330 117 Y HA 0.594 5.144 4.550 0.000 0.000 0.341 117 Y C -2.643 173.177 175.900 -0.133 0.000 1.278 117 Y CA -3.381 54.608 58.100 -0.185 0.000 1.453 117 Y CB -0.691 37.634 38.460 -0.225 0.000 1.342 117 Y HN 0.281 nan 8.280 nan 0.000 0.590 118 P HA 0.009 nan 4.420 nan 0.000 0.266 118 P C -0.189 177.138 177.300 0.044 0.000 1.195 118 P CA 0.041 63.157 63.100 0.027 0.000 0.768 118 P CB 0.679 32.407 31.700 0.046 0.000 0.838 119 K N 1.864 122.230 120.400 -0.058 0.000 2.314 119 K HA 0.390 4.711 4.320 0.000 0.000 0.198 119 K C 0.375 176.958 176.600 -0.029 0.000 1.045 119 K CA 0.241 56.493 56.287 -0.058 0.000 0.988 119 K CB 0.334 32.765 32.500 -0.115 0.000 0.783 119 K HN 0.400 nan 8.250 nan 0.000 0.484 120 A N 0.131 122.894 122.820 -0.096 0.000 2.601 120 A HA 0.601 4.921 4.320 0.000 0.000 0.291 120 A C -1.414 175.945 177.584 -0.375 0.000 1.075 120 A CA -0.760 51.139 52.037 -0.230 0.000 0.671 120 A CB 1.932 20.815 19.000 -0.194 0.000 1.277 120 A HN 0.041 nan 8.150 nan 0.000 0.417 121 S N -0.572 114.667 115.700 -0.768 0.000 2.546 121 S HA 0.769 5.239 4.470 0.000 0.000 0.274 121 S C -1.327 172.786 174.600 -0.810 0.000 1.121 121 S CA -0.302 57.413 58.200 -0.808 0.000 0.887 121 S CB 1.149 63.683 63.200 -1.110 0.000 1.094 121 S HN 0.584 nan 8.310 nan 0.000 0.474 122 I N 2.964 123.300 120.570 -0.390 0.000 2.447 122 I HA 0.502 4.672 4.170 0.000 0.000 0.287 122 I C -1.308 174.802 176.117 -0.011 0.000 1.023 122 I CA -0.504 60.712 61.300 -0.140 0.000 1.083 122 I CB 1.703 39.712 38.000 0.014 0.000 1.245 122 I HN 0.339 nan 8.210 nan 0.000 0.434 123 L N 7.349 128.660 121.223 0.147 0.000 2.385 123 L HA 0.635 4.975 4.340 0.000 0.000 0.273 123 L C -0.724 176.296 176.870 0.249 0.000 0.990 123 L CA -0.306 54.685 54.840 0.251 0.000 0.821 123 L CB 1.605 44.000 42.059 0.561 0.000 1.279 123 L HN 0.614 nan 8.230 nan 0.000 0.412 124 R N 2.645 123.204 120.500 0.097 0.000 2.599 124 R HA 0.603 4.943 4.340 0.000 0.000 0.295 124 R C -1.114 175.147 176.300 -0.064 0.000 0.963 124 R CA -0.430 55.718 56.100 0.080 0.000 0.883 124 R CB 1.837 32.161 30.300 0.039 0.000 1.171 124 R HN 0.703 nan 8.270 nan 0.000 0.450 125 S N 2.856 118.533 115.700 -0.039 0.000 2.439 125 S HA 0.178 4.649 4.470 0.000 0.000 0.282 125 S C 0.718 175.301 174.600 -0.029 0.000 1.170 125 S CA -0.704 57.416 58.200 -0.134 0.000 1.054 125 S CB 1.076 64.308 63.200 0.053 0.000 0.956 125 S HN 0.489 nan 8.310 nan 0.000 0.490 126 V N 5.508 125.382 119.914 -0.067 0.000 2.436 126 V HA 0.190 4.311 4.120 0.000 0.000 0.240 126 V C 0.236 176.312 176.094 -0.030 0.000 1.040 126 V CA 0.598 62.876 62.300 -0.036 0.000 1.052 126 V CB 0.132 31.931 31.823 -0.040 0.000 0.707 126 V HN 0.715 nan 8.190 nan 0.000 0.469 127 V N 0.448 120.328 119.914 -0.057 0.000 2.531 127 V HA 0.839 4.959 4.120 0.000 0.000 0.301 127 V C -0.408 175.637 176.094 -0.083 0.000 1.034 127 V CA -0.509 61.762 62.300 -0.049 0.000 0.865 127 V CB 1.308 33.105 31.823 -0.043 0.000 0.995 127 V HN 0.311 nan 8.190 nan 0.000 0.424 128 A N 6.069 128.862 122.820 -0.045 0.000 2.311 128 A HA 0.891 5.212 4.320 0.000 0.000 0.306 128 A C -2.689 174.870 177.584 -0.042 0.000 1.189 128 A CA -1.698 50.315 52.037 -0.040 0.000 0.791 128 A CB 0.880 19.920 19.000 0.067 0.000 1.172 128 A HN 0.666 nan 8.150 nan 0.000 0.481 129 P HA 0.124 nan 4.420 nan 0.000 0.264 129 P C 1.082 178.379 177.300 -0.006 0.000 1.179 129 P CA 0.639 63.706 63.100 -0.054 0.000 0.763 129 P CB 0.833 32.469 31.700 -0.107 0.000 0.806 130 A N 2.430 125.256 122.820 0.011 0.000 1.933 130 A HA -0.017 4.303 4.320 0.000 0.000 0.218 130 A C 0.918 178.511 177.584 0.014 0.000 1.175 130 A CA 1.782 53.827 52.037 0.012 0.000 0.628 130 A CB -0.631 18.377 19.000 0.013 0.000 0.814 130 A HN 0.630 nan 8.150 nan 0.000 0.444 131 S N -2.764 112.954 115.700 0.031 0.000 2.541 131 S HA 0.630 5.100 4.470 0.000 0.000 0.280 131 S C 0.054 174.699 174.600 0.076 0.000 1.112 131 S CA 0.155 58.377 58.200 0.037 0.000 0.925 131 S CB 1.276 64.495 63.200 0.031 0.000 1.067 131 S HN 2.182 nan 8.310 nan 0.000 0.479 132 G N 1.178 110.023 108.800 0.076 0.000 2.725 132 G HA2 0.361 4.321 3.960 0.000 0.000 0.220 132 G HA3 0.361 4.321 3.960 0.000 0.000 0.220 132 G C 0.742 175.709 174.900 0.111 0.000 1.357 132 G CA 0.431 45.611 45.100 0.132 0.000 0.866 132 G HN 2.607 nan 8.290 nan 0.000 0.548 133 G N -1.241 107.667 108.800 0.180 0.000 2.132 133 G HA2 -0.026 3.934 3.960 0.000 0.000 0.234 133 G HA3 -0.026 3.934 3.960 0.000 0.000 0.234 133 G C 0.156 175.177 174.900 0.203 0.000 0.989 133 G CA 1.127 46.237 45.100 0.016 0.000 0.676 133 G HN 1.418 nan 8.290 nan 0.000 0.522 134 D N 0.558 121.097 120.400 0.230 0.000 2.362 134 D HA 0.486 5.127 4.640 0.000 0.000 0.238 134 D C 0.823 177.296 176.300 0.289 0.000 1.212 134 D CA 0.936 55.097 54.000 0.269 0.000 0.902 134 D CB 0.535 41.401 40.800 0.110 0.000 1.180 134 D HN 0.140 nan 8.370 nan 0.000 0.445 135 T N -0.048 114.680 114.554 0.291 0.000 2.887 135 T HA 0.577 4.928 4.350 0.000 0.000 0.288 135 T C -0.465 174.138 174.700 -0.163 0.000 1.021 135 T CA -0.710 61.394 62.100 0.006 0.000 1.000 135 T CB 1.603 70.480 68.868 0.016 0.000 1.034 135 T HN 0.026 nan 8.240 nan 0.000 0.467 136 V N 2.130 121.812 119.914 -0.387 0.000 2.656 136 V HA 0.563 4.684 4.120 0.000 0.000 0.307 136 V C -0.876 175.083 176.094 -0.224 0.000 1.051 136 V CA -1.016 61.212 62.300 -0.121 0.000 0.893 136 V CB 2.044 33.808 31.823 -0.098 0.000 0.999 136 V HN 0.784 nan 8.190 nan 0.000 0.426 137 W N 1.593 123.032 121.300 0.231 0.000 2.719 137 W HA 0.827 5.487 4.660 0.000 0.000 0.352 137 W C -0.185 176.531 176.519 0.328 0.000 1.085 137 W CA -0.792 56.705 57.345 0.254 0.000 1.187 137 W CB 2.492 32.014 29.460 0.104 0.000 1.417 137 W HN 0.649 nan 8.180 nan 0.000 0.557 138 A N 2.293 125.397 122.820 0.473 0.000 2.386 138 A HA 0.364 4.685 4.320 0.000 0.000 0.311 138 A C -0.736 176.950 177.584 0.169 0.000 1.068 138 A CA -0.709 51.439 52.037 0.186 0.000 0.743 138 A CB 1.430 20.326 19.000 -0.174 0.000 1.258 138 A HN 0.501 nan 8.150 nan 0.000 0.429 139 N N 1.654 120.422 118.700 0.114 0.000 2.437 139 N HA 0.137 4.877 4.740 0.000 0.000 0.243 139 N C 1.077 176.626 175.510 0.065 0.000 1.041 139 N CA 0.509 53.621 53.050 0.103 0.000 0.940 139 N CB 1.102 39.641 38.487 0.087 0.000 1.133 139 N HN 0.668 nan 8.380 nan 0.000 0.506 140 T N 0.296 114.895 114.554 0.075 0.000 3.118 140 T HA 0.106 4.456 4.350 0.000 0.000 0.260 140 T C 1.475 176.221 174.700 0.077 0.000 1.139 140 T CA 0.611 62.746 62.100 0.058 0.000 1.085 140 T CB 0.133 69.036 68.868 0.058 0.000 0.934 140 T HN 0.348 nan 8.240 nan 0.000 0.518 141 A N 1.481 124.347 122.820 0.077 0.000 1.903 141 A HA 0.623 4.943 4.320 0.000 0.000 0.213 141 A C 2.737 180.381 177.584 0.100 0.000 1.185 141 A CA 0.998 53.083 52.037 0.079 0.000 0.628 141 A CB -1.207 17.817 19.000 0.039 0.000 0.830 141 A HN 0.630 nan 8.150 nan 0.000 0.446 142 A N 0.186 123.046 122.820 0.066 0.000 1.933 142 A HA 0.157 4.477 4.320 0.000 0.000 0.218 142 A C 2.461 180.073 177.584 0.047 0.000 1.175 142 A CA 2.018 54.086 52.037 0.052 0.000 0.628 142 A CB -0.972 18.051 19.000 0.039 0.000 0.814 142 A HN 1.011 nan 8.150 nan 0.000 0.444 143 A N -1.298 121.552 122.820 0.050 0.000 1.908 143 A HA -0.175 4.146 4.320 0.000 0.000 0.218 143 A C 2.150 179.739 177.584 0.008 0.000 1.181 143 A CA 1.750 53.808 52.037 0.034 0.000 0.627 143 A CB -0.893 18.122 19.000 0.023 0.000 0.818 143 A HN 0.770 nan 8.150 nan 0.000 0.445 144 Y N -0.047 120.217 120.300 -0.060 0.000 2.145 144 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 144 Y C 2.559 178.411 175.900 -0.081 0.000 1.145 144 Y CA 2.447 60.502 58.100 -0.074 0.000 1.148 144 Y CB -0.263 38.170 38.460 -0.045 0.000 0.981 144 Y HN 0.343 nan 8.280 nan 0.000 0.507 145 Q N 0.770 120.591 119.800 0.035 0.000 2.224 145 Q HA -0.187 4.153 4.340 0.000 0.000 0.203 145 Q C 1.939 177.849 176.000 -0.150 0.000 0.970 145 Q CA 1.896 57.670 55.803 -0.049 0.000 0.865 145 Q CB -0.314 28.456 28.738 0.053 0.000 0.922 145 Q HN 0.819 nan 8.270 nan 0.000 0.445 146 E N -0.900 119.217 120.200 -0.138 0.000 2.481 146 E HA -0.031 4.319 4.350 0.000 0.000 0.195 146 E C -0.224 176.233 176.600 -0.238 0.000 1.047 146 E CA -0.111 56.211 56.400 -0.131 0.000 0.867 146 E CB -0.100 29.570 29.700 -0.051 0.000 0.858 146 E HN 0.254 nan 8.360 nan 0.000 0.513 147 L N 2.443 123.438 121.223 -0.380 0.000 2.456 147 L HA 0.232 4.572 4.340 0.000 0.000 0.272 147 L C -2.005 174.689 176.870 -0.294 0.000 1.189 147 L CA -2.105 52.464 54.840 -0.452 0.000 0.846 147 L CB -0.056 41.701 42.059 -0.502 0.000 1.111 147 L HN -0.090 nan 8.230 nan 0.000 0.475 148 P HA -0.052 nan 4.420 nan 0.000 0.266 148 P C 0.553 177.765 177.300 -0.147 0.000 1.193 148 P CA -0.028 62.988 63.100 -0.139 0.000 0.770 148 P CB 0.555 32.199 31.700 -0.093 0.000 0.836 149 E N 3.403 123.536 120.200 -0.111 0.000 2.086 149 E HA -0.214 4.136 4.350 0.000 0.000 0.200 149 E C -0.805 175.748 176.600 -0.078 0.000 1.012 149 E CA 2.096 58.438 56.400 -0.098 0.000 0.812 149 E CB -1.374 28.291 29.700 -0.059 0.000 0.743 149 E HN 0.438 nan 8.360 nan 0.000 0.453 150 P HA -0.136 nan 4.420 nan 0.000 0.218 150 P C 1.382 178.656 177.300 -0.043 0.000 1.149 150 P CA 0.740 63.820 63.100 -0.034 0.000 0.817 150 P CB 0.012 31.698 31.700 -0.023 0.000 0.785 151 L N -0.478 120.698 121.223 -0.077 0.000 2.109 151 L HA -0.007 4.333 4.340 0.000 0.000 0.207 151 L C 2.275 179.076 176.870 -0.116 0.000 1.086 151 L CA 1.610 56.396 54.840 -0.091 0.000 0.760 151 L CB -0.890 41.093 42.059 -0.127 0.000 0.910 151 L HN -0.189 nan 8.230 nan 0.000 0.437 152 R N -0.306 120.078 120.500 -0.192 0.000 2.091 152 R HA -0.179 4.161 4.340 0.000 0.000 0.238 152 R C 2.016 178.311 176.300 -0.009 0.000 1.136 152 R CA 1.795 57.752 56.100 -0.239 0.000 0.959 152 R CB -0.382 29.668 30.300 -0.416 0.000 0.856 152 R HN 0.533 nan 8.270 nan 0.000 0.437 153 E N 0.613 120.811 120.200 -0.004 0.000 2.110 153 E HA -0.195 4.155 4.350 0.000 0.000 0.193 153 E C 1.980 178.620 176.600 0.067 0.000 0.988 153 E CA 0.865 57.294 56.400 0.048 0.000 0.804 153 E CB -0.127 29.593 29.700 0.034 0.000 0.745 153 E HN 0.112 nan 8.360 nan 0.000 0.458 154 L N 1.211 122.461 121.223 0.046 0.000 2.027 154 L HA -0.083 4.257 4.340 0.000 0.000 0.206 154 L C 2.267 179.186 176.870 0.082 0.000 1.074 154 L CA 2.077 56.955 54.840 0.063 0.000 0.745 154 L CB -0.775 41.304 42.059 0.034 0.000 0.898 154 L HN 0.025 nan 8.230 nan 0.000 0.433 155 A N -0.544 122.317 122.820 0.067 0.000 1.908 155 A HA -0.258 4.062 4.320 0.000 0.000 0.218 155 A C 1.922 179.584 177.584 0.130 0.000 1.181 155 A CA 1.924 54.019 52.037 0.096 0.000 0.627 155 A CB -1.069 18.004 19.000 0.123 0.000 0.818 155 A HN 0.585 nan 8.150 nan 0.000 0.445 156 D N -0.370 120.129 120.400 0.165 0.000 2.322 156 D HA -0.137 4.504 4.640 0.000 0.000 0.210 156 D C 1.512 177.898 176.300 0.144 0.000 0.983 156 D CA 1.409 55.494 54.000 0.142 0.000 0.902 156 D CB -0.134 40.755 40.800 0.148 0.000 0.905 156 D HN 0.600 nan 8.370 nan 0.000 0.483 157 K N -0.740 119.761 120.400 0.168 0.000 2.355 157 K HA 0.218 4.538 4.320 0.000 0.000 0.198 157 K C 0.567 177.363 176.600 0.326 0.000 1.039 157 K CA -0.134 56.294 56.287 0.235 0.000 1.075 157 K CB 1.103 33.721 32.500 0.197 0.000 0.870 157 K HN 0.045 nan 8.250 nan 0.000 0.540 158 L N 0.499 121.866 121.223 0.239 0.000 2.379 158 L HA 0.320 4.660 4.340 0.000 0.000 0.269 158 L C -0.781 176.231 176.870 0.237 0.000 1.084 158 L CA -0.715 54.294 54.840 0.282 0.000 0.802 158 L CB 0.580 42.727 42.059 0.147 0.000 1.175 158 L HN -0.031 nan 8.230 nan 0.000 0.448 159 W N 0.941 122.348 121.300 0.178 0.000 2.819 159 W HA 0.695 5.355 4.660 0.000 0.000 0.337 159 W C -0.466 176.179 176.519 0.209 0.000 1.077 159 W CA -0.297 57.161 57.345 0.188 0.000 1.226 159 W CB 1.959 31.515 29.460 0.159 0.000 1.419 159 W HN 0.414 nan 8.180 nan 0.000 0.502 160 A N 1.751 124.796 122.820 0.375 0.000 2.401 160 A HA 0.820 5.140 4.320 0.000 0.000 0.310 160 A C -1.540 176.292 177.584 0.414 0.000 1.075 160 A CA -0.770 51.465 52.037 0.331 0.000 0.746 160 A CB 1.251 20.395 19.000 0.240 0.000 1.277 160 A HN 0.369 nan 8.150 nan 0.000 0.425 161 V N 3.934 124.017 119.914 0.282 0.000 2.385 161 V HA 0.256 4.376 4.120 0.000 0.000 0.269 161 V C -0.012 176.227 176.094 0.241 0.000 1.043 161 V CA -0.196 62.274 62.300 0.282 0.000 0.906 161 V CB 0.254 32.186 31.823 0.181 0.000 0.995 161 V HN 0.867 nan 8.190 nan 0.000 0.467 162 H N 2.648 121.869 119.070 0.251 0.000 2.483 162 H HA 0.675 5.231 4.556 0.000 0.000 0.338 162 H C -0.177 175.312 175.328 0.268 0.000 1.152 162 H CA -0.349 55.873 56.048 0.290 0.000 1.264 162 H CB 2.097 32.088 29.762 0.381 0.000 1.510 162 H HN 0.617 nan 8.280 nan 0.000 0.530 163 S N 1.048 116.977 115.700 0.382 0.000 2.535 163 S HA 0.014 4.485 4.470 0.000 0.000 0.272 163 S C 0.212 174.900 174.600 0.147 0.000 1.149 163 S CA -0.969 57.373 58.200 0.238 0.000 0.888 163 S CB 0.808 64.091 63.200 0.138 0.000 1.110 163 S HN 0.854 nan 8.310 nan 0.000 0.463 164 N N 1.896 120.487 118.700 -0.181 0.000 2.398 164 N HA 0.128 4.869 4.740 0.000 0.000 0.188 164 N C 0.654 176.087 175.510 -0.128 0.000 1.122 164 N CA 0.165 52.958 53.050 -0.428 0.000 0.866 164 N CB -0.614 37.065 38.487 -1.346 0.000 0.970 164 N HN 0.729 nan 8.380 nan 0.000 0.462 192 Y N 1.614 121.911 120.300 -0.005 0.000 2.446 192 Y HA 0.828 5.378 4.550 0.000 0.000 0.338 192 Y C 0.474 176.432 175.900 0.096 0.000 1.055 192 Y CA -1.103 57.047 58.100 0.082 0.000 1.101 192 Y CB 2.220 40.809 38.460 0.216 0.000 1.221 192 Y HN 0.632 nan 8.280 nan 0.000 0.460 193 E N 1.585 121.946 120.200 0.269 0.000 2.241 193 E HA 0.426 4.776 4.350 0.000 0.000 0.263 193 E C -1.285 175.441 176.600 0.210 0.000 0.882 193 E CA -0.651 55.882 56.400 0.222 0.000 0.769 193 E CB 2.149 31.937 29.700 0.146 0.000 1.185 193 E HN 0.545 nan 8.360 nan 0.000 0.415 194 T N 2.237 116.922 114.554 0.218 0.000 2.841 194 T HA 0.256 4.606 4.350 0.000 0.000 0.283 194 T C -0.522 174.243 174.700 0.109 0.000 1.000 194 T CA -0.736 61.420 62.100 0.093 0.000 0.977 194 T CB 1.488 70.337 68.868 -0.032 0.000 0.979 194 T HN 0.295 nan 8.240 nan 0.000 0.446 195 E N 2.517 122.769 120.200 0.086 0.000 2.167 195 E HA 0.287 4.637 4.350 0.000 0.000 0.284 195 E C -0.516 176.210 176.600 0.211 0.000 1.016 195 E CA -0.637 55.933 56.400 0.283 0.000 0.817 195 E CB 0.708 30.627 29.700 0.365 0.000 1.080 195 E HN 0.482 nan 8.360 nan 0.000 0.397 196 H N 2.655 121.891 119.070 0.278 0.000 2.679 196 H HA 0.337 4.894 4.556 0.000 0.000 0.367 196 H C -2.314 172.651 175.328 -0.605 0.000 1.162 196 H CA -2.291 53.692 56.048 -0.109 0.000 1.181 196 H CB 1.843 31.520 29.762 -0.141 0.000 1.693 196 H HN 0.366 nan 8.280 nan 0.000 0.538 197 P HA 0.007 nan 4.420 nan 0.000 0.274 197 P C 0.874 177.919 177.300 -0.426 0.000 1.231 197 P CA -0.191 62.136 63.100 -1.289 0.000 0.790 197 P CB 1.573 32.651 31.700 -1.037 0.000 0.951 198 V N 1.940 121.690 119.914 -0.273 0.000 2.667 198 V HA -0.083 4.037 4.120 0.000 0.000 0.252 198 V C 1.113 177.169 176.094 -0.063 0.000 1.065 198 V CA 1.374 63.640 62.300 -0.057 0.000 1.083 198 V CB -0.031 31.801 31.823 0.015 0.000 0.692 198 V HN 0.321 nan 8.190 nan 0.000 0.468 199 V N 1.090 120.933 119.914 -0.118 0.000 2.417 199 V HA 0.436 4.556 4.120 0.000 0.000 0.291 199 V C -0.008 175.982 176.094 -0.174 0.000 1.024 199 V CA -0.711 61.505 62.300 -0.139 0.000 0.861 199 V CB 1.682 33.420 31.823 -0.140 0.000 0.985 199 V HN 0.400 nan 8.190 nan 0.000 0.436 200 R N 3.801 124.207 120.500 -0.157 0.000 2.514 200 R HA 0.703 5.043 4.340 0.000 0.000 0.301 200 R C -1.436 174.789 176.300 -0.124 0.000 0.962 200 R CA -0.519 55.506 56.100 -0.126 0.000 0.882 200 R CB 1.897 32.147 30.300 -0.084 0.000 1.143 200 R HN 0.500 nan 8.270 nan 0.000 0.452 201 V N 4.933 124.788 119.914 -0.097 0.000 2.408 201 V HA 0.103 4.223 4.120 0.000 0.000 0.267 201 V C 0.481 176.561 176.094 -0.024 0.000 1.047 201 V CA -0.588 61.674 62.300 -0.063 0.000 0.937 201 V CB 0.698 32.493 31.823 -0.048 0.000 0.999 201 V HN 0.710 nan 8.190 nan 0.000 0.472 202 H N 9.302 128.325 119.070 -0.077 0.000 2.929 202 H HA 0.098 4.654 4.556 0.000 0.000 0.317 202 H C -1.458 173.837 175.328 -0.054 0.000 1.031 202 H CA -1.512 54.501 56.048 -0.059 0.000 1.466 202 H CB 1.832 31.565 29.762 -0.048 0.000 1.482 202 H HN 0.409 nan 8.280 nan 0.000 0.561 203 P HA -0.116 nan 4.420 nan 0.000 0.222 203 P C 1.112 178.463 177.300 0.085 0.000 1.147 203 P CA 1.045 64.121 63.100 -0.040 0.000 0.790 203 P CB 0.554 32.169 31.700 -0.142 0.000 0.780 204 I N -0.052 120.707 120.570 0.315 0.000 2.899 204 I HA -0.072 4.098 4.170 0.000 0.000 0.257 204 I C 2.530 178.699 176.117 0.087 0.000 1.115 204 I CA 1.204 62.615 61.300 0.185 0.000 1.451 204 I CB -0.680 37.429 38.000 0.181 0.000 1.251 204 I HN -0.089 nan 8.210 nan 0.000 0.456 205 S N 0.469 116.174 115.700 0.007 0.000 2.436 205 S HA 0.122 4.592 4.470 0.000 0.000 0.228 205 S C 1.916 176.496 174.600 -0.034 0.000 1.014 205 S CA 0.601 58.731 58.200 -0.118 0.000 0.950 205 S CB -0.169 62.837 63.200 -0.323 0.000 0.784 205 S HN 0.612 nan 8.310 nan 0.000 0.504 206 G N 0.958 109.784 108.800 0.043 0.000 2.184 206 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 206 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 206 G C -0.173 174.726 174.900 -0.001 0.000 0.975 206 G CA 0.371 45.484 45.100 0.023 0.000 0.642 206 G HN 0.632 nan 8.290 nan 0.000 0.536 207 E N 0.474 120.665 120.200 -0.014 0.000 2.384 207 E HA 0.373 4.724 4.350 0.000 0.000 0.266 207 E C 0.841 177.408 176.600 -0.055 0.000 1.012 207 E CA -0.192 56.186 56.400 -0.037 0.000 0.901 207 E CB 0.491 30.151 29.700 -0.066 0.000 0.967 207 E HN 0.388 nan 8.360 nan 0.000 0.435 208 R N 1.063 121.468 120.500 -0.158 0.000 2.459 208 R HA 0.589 4.930 4.340 0.000 0.000 0.281 208 R C -0.709 175.389 176.300 -0.335 0.000 1.050 208 R CA -0.325 55.548 56.100 -0.378 0.000 1.055 208 R CB 1.396 31.188 30.300 -0.847 0.000 1.045 208 R HN 0.482 nan 8.270 nan 0.000 0.495 209 A N 2.859 125.520 122.820 -0.264 0.000 2.549 209 A HA 0.452 4.772 4.320 0.000 0.000 0.297 209 A C -1.003 176.542 177.584 -0.065 0.000 1.061 209 A CA -0.800 51.189 52.037 -0.081 0.000 0.690 209 A CB 1.146 20.157 19.000 0.019 0.000 1.287 209 A HN 0.573 nan 8.150 nan 0.000 0.402 210 L N 1.544 122.781 121.223 0.025 0.000 2.397 210 L HA 0.330 4.670 4.340 0.000 0.000 0.271 210 L C -0.151 176.732 176.870 0.023 0.000 1.148 210 L CA -0.312 54.546 54.840 0.031 0.000 0.825 210 L CB 0.761 42.844 42.059 0.040 0.000 1.117 210 L HN 0.588 nan 8.230 nan 0.000 0.456 211 Q N 5.360 125.177 119.800 0.028 0.000 2.454 211 Q HA 0.567 4.907 4.340 0.000 0.000 0.255 211 Q C -0.567 175.531 176.000 0.163 0.000 1.034 211 Q CA -0.032 55.803 55.803 0.053 0.000 0.736 211 Q CB 2.034 30.763 28.738 -0.015 0.000 1.210 211 Q HN 0.611 nan 8.270 nan 0.000 0.500 212 L N -0.569 120.753 121.223 0.164 0.000 3.136 212 L HA 0.864 5.204 4.340 0.000 0.000 0.225 212 L C 0.509 177.548 176.870 0.282 0.000 2.010 212 L CA -0.679 54.290 54.840 0.214 0.000 2.244 212 L CB 0.528 42.571 42.059 -0.025 0.000 2.217 212 L HN 0.684 nan 8.230 nan 0.000 0.579 213 G N -0.959 108.024 108.800 0.305 0.000 2.631 213 G HA2 -0.266 3.694 3.960 0.000 0.000 0.504 213 G HA3 -0.266 3.694 3.960 0.000 0.000 0.504 213 G C -0.114 174.997 174.900 0.353 0.000 1.306 213 G CA 0.538 45.838 45.100 0.333 0.000 0.897 213 G HN 0.904 nan 8.290 nan 0.000 0.520 214 H N -0.493 118.629 119.070 0.088 0.000 2.422 214 H HA 0.086 4.642 4.556 0.000 0.000 0.298 214 H C 2.216 177.410 175.328 -0.224 0.000 1.098 214 H CA 2.748 58.717 56.048 -0.130 0.000 1.315 214 H CB -0.158 29.405 29.762 -0.332 0.000 1.382 214 H HN 0.389 nan 8.280 nan 0.000 0.523 215 F N -0.065 119.950 119.950 0.109 0.000 2.780 215 F HA 0.107 4.634 4.527 0.000 0.000 0.299 215 F C 0.750 176.497 175.800 -0.090 0.000 1.146 215 F CA -0.009 58.035 58.000 0.073 0.000 1.428 215 F CB -0.200 39.029 39.000 0.382 0.000 1.115 215 F HN -0.089 nan 8.300 nan 0.000 0.583 216 V N 1.258 121.088 119.914 -0.140 0.000 2.485 216 V HA 0.173 4.293 4.120 0.000 0.000 0.287 216 V C 1.132 177.053 176.094 -0.290 0.000 1.022 216 V CA 0.654 62.743 62.300 -0.352 0.000 1.067 216 V CB 0.362 32.009 31.823 -0.293 0.000 0.967 216 V HN 0.364 nan 8.190 nan 0.000 0.479 217 K N 5.509 125.810 120.400 -0.166 0.000 2.202 217 K HA 0.257 4.578 4.320 0.000 0.000 0.201 217 K C 0.886 177.404 176.600 -0.136 0.000 1.051 217 K CA 1.163 57.369 56.287 -0.136 0.000 0.977 217 K CB 0.222 32.702 32.500 -0.034 0.000 0.792 217 K HN 0.888 nan 8.250 nan 0.000 0.469 218 R N -1.289 119.165 120.500 -0.075 0.000 2.728 218 R HA 0.480 4.821 4.340 0.000 0.000 0.274 218 R C -1.733 174.606 176.300 0.064 0.000 1.032 218 R CA -0.878 55.208 56.100 -0.022 0.000 0.866 218 R CB 0.582 30.896 30.300 0.023 0.000 1.263 218 R HN -0.052 nan 8.270 nan 0.000 0.475 219 I N 1.753 122.392 120.570 0.115 0.000 2.342 219 I HA 0.287 4.457 4.170 0.000 0.000 0.291 219 I C 0.776 177.069 176.117 0.293 0.000 1.010 219 I CA -0.343 61.075 61.300 0.197 0.000 1.308 219 I CB 0.678 38.749 38.000 0.118 0.000 1.400 219 I HN 0.887 nan 8.210 nan 0.000 0.488 220 K N 3.711 124.303 120.400 0.320 0.000 2.350 220 K HA 0.488 4.808 4.320 0.000 0.000 0.279 220 K C 1.073 177.861 176.600 0.315 0.000 1.027 220 K CA 0.136 56.589 56.287 0.277 0.000 0.969 220 K CB -0.029 32.629 32.500 0.263 0.000 0.954 220 K HN 1.169 nan 8.250 nan 0.000 0.474 221 G N 0.170 109.052 108.800 0.137 0.000 2.179 221 G HA2 -0.141 3.819 3.960 0.000 0.000 0.220 221 G HA3 -0.141 3.819 3.960 0.000 0.000 0.220 221 G C -0.294 174.354 174.900 -0.420 0.000 0.990 221 G CA 0.267 45.289 45.100 -0.131 0.000 0.646 221 G HN 0.839 nan 8.290 nan 0.000 0.517 222 Y N 1.021 121.361 120.300 0.067 0.000 2.512 222 Y HA 0.635 5.185 4.550 0.000 0.000 0.348 222 Y C 0.895 176.827 175.900 0.053 0.000 0.990 222 Y CA -0.400 57.739 58.100 0.065 0.000 1.033 222 Y CB 1.793 40.302 38.460 0.082 0.000 1.259 222 Y HN 0.424 nan 8.280 nan 0.000 0.461 223 S N 0.500 116.307 115.700 0.178 0.000 2.580 223 S HA 0.164 4.634 4.470 0.000 0.000 0.261 223 S C 1.448 176.123 174.600 0.126 0.000 1.366 223 S CA -0.012 58.261 58.200 0.122 0.000 0.996 223 S CB 0.169 63.430 63.200 0.102 0.000 0.902 223 S HN 0.949 nan 8.310 nan 0.000 0.566 224 L N 0.795 122.063 121.223 0.075 0.000 2.017 224 L HA 0.185 4.525 4.340 0.000 0.000 0.208 224 L C 3.260 180.149 176.870 0.033 0.000 1.073 224 L CA 2.508 57.373 54.840 0.042 0.000 0.745 224 L CB -2.648 39.421 42.059 0.016 0.000 0.894 224 L HN 1.170 nan 8.230 nan 0.000 0.432 225 A N -0.416 122.435 122.820 0.051 0.000 1.865 225 A HA -0.286 4.035 4.320 0.000 0.000 0.217 225 A C 2.156 179.818 177.584 0.130 0.000 1.191 225 A CA 1.852 53.926 52.037 0.061 0.000 0.623 225 A CB -0.951 18.114 19.000 0.108 0.000 0.826 225 A HN 0.657 nan 8.150 nan 0.000 0.444 226 D N -0.741 119.769 120.400 0.184 0.000 2.117 226 D HA -0.102 4.538 4.640 0.000 0.000 0.197 226 D C 2.277 178.656 176.300 0.132 0.000 0.987 226 D CA 1.518 55.649 54.000 0.218 0.000 0.829 226 D CB -0.481 40.482 40.800 0.272 0.000 0.961 226 D HN 0.394 nan 8.370 nan 0.000 0.460 227 S N -0.030 115.739 115.700 0.115 0.000 2.359 227 S HA -0.253 4.217 4.470 0.000 0.000 0.224 227 S C 1.920 176.550 174.600 0.049 0.000 1.035 227 S CA 1.531 59.769 58.200 0.063 0.000 1.018 227 S CB -0.133 63.114 63.200 0.078 0.000 0.876 227 S HN 0.206 nan 8.310 nan 0.000 0.448 228 Q N -0.886 118.911 119.800 -0.005 0.000 2.084 228 Q HA -0.137 4.204 4.340 0.000 0.000 0.202 228 Q C 1.960 177.941 176.000 -0.032 0.000 0.978 228 Q CA 2.030 57.797 55.803 -0.060 0.000 0.844 228 Q CB -0.150 28.476 28.738 -0.186 0.000 0.898 228 Q HN 0.771 nan 8.270 nan 0.000 0.426 229 H N -0.629 118.482 119.070 0.068 0.000 2.363 229 H HA -0.055 4.501 4.556 0.000 0.000 0.301 229 H C 1.898 177.252 175.328 0.044 0.000 1.074 229 H CA 1.185 57.265 56.048 0.053 0.000 1.354 229 H CB 0.171 29.954 29.762 0.034 0.000 1.397 229 H HN 0.145 nan 8.280 nan 0.000 0.516 230 L N -0.646 120.659 121.223 0.136 0.000 2.056 230 L HA -0.163 4.178 4.340 0.000 0.000 0.207 230 L C 2.133 179.051 176.870 0.079 0.000 1.078 230 L CA 1.001 55.870 54.840 0.048 0.000 0.749 230 L CB -0.358 41.651 42.059 -0.083 0.000 0.901 230 L HN 0.265 nan 8.230 nan 0.000 0.433 231 F N 0.927 120.860 119.950 -0.028 0.000 2.102 231 F HA -0.224 4.303 4.527 0.000 0.000 0.298 231 F C 2.491 178.283 175.800 -0.013 0.000 1.105 231 F CA 1.347 59.332 58.000 -0.024 0.000 1.239 231 F CB -0.241 38.738 39.000 -0.035 0.000 0.991 231 F HN -0.009 nan 8.300 nan 0.000 0.474 232 A N -0.257 122.663 122.820 0.167 0.000 1.940 232 A HA -0.157 4.163 4.320 0.000 0.000 0.219 232 A C 2.299 179.858 177.584 -0.042 0.000 1.176 232 A CA 2.032 54.102 52.037 0.054 0.000 0.631 232 A CB -1.388 17.672 19.000 0.101 0.000 0.814 232 A HN 0.311 nan 8.150 nan 0.000 0.446 233 V N -0.146 119.768 119.914 0.000 0.000 2.270 233 V HA -0.221 3.900 4.120 0.000 0.000 0.245 233 V C 2.564 178.671 176.094 0.023 0.000 1.043 233 V CA 1.975 64.287 62.300 0.019 0.000 1.014 233 V CB -0.635 31.220 31.823 0.053 0.000 0.645 233 V HN 0.577 nan 8.190 nan 0.000 0.447 234 L N -0.529 120.658 121.223 -0.059 0.000 2.072 234 L HA -0.166 4.174 4.340 0.000 0.000 0.205 234 L C 2.593 179.350 176.870 -0.188 0.000 1.079 234 L CA 1.485 56.280 54.840 -0.076 0.000 0.752 234 L CB -0.567 41.425 42.059 -0.111 0.000 0.906 234 L HN 0.348 nan 8.230 nan 0.000 0.436 235 Q N 0.612 120.154 119.800 -0.431 0.000 2.167 235 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 235 Q C 2.084 177.874 176.000 -0.350 0.000 0.970 235 Q CA 1.770 57.253 55.803 -0.533 0.000 0.855 235 Q CB -0.470 27.662 28.738 -1.011 0.000 0.911 235 Q HN 0.378 nan 8.270 nan 0.000 0.438 236 G N -0.421 108.219 108.800 -0.267 0.000 2.442 236 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 236 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 236 G C 1.272 175.984 174.900 -0.315 0.000 1.141 236 G CA 0.957 45.900 45.100 -0.262 0.000 0.763 236 G HN 0.444 nan 8.290 nan 0.000 0.554 237 H N -0.199 118.762 119.070 -0.182 0.000 2.428 237 H HA 0.013 4.570 4.556 0.000 0.000 0.296 237 H C 2.825 178.042 175.328 -0.185 0.000 1.062 237 H CA 1.127 57.082 56.048 -0.154 0.000 1.350 237 H CB -0.076 29.611 29.762 -0.124 0.000 1.403 237 H HN 0.203 nan 8.280 nan 0.000 0.533 238 V N 0.917 120.748 119.914 -0.137 0.000 2.295 238 V HA -0.214 3.907 4.120 0.000 0.000 0.246 238 V C 2.508 178.370 176.094 -0.388 0.000 1.049 238 V CA 2.350 64.511 62.300 -0.231 0.000 1.024 238 V CB -0.698 30.953 31.823 -0.286 0.000 0.648 238 V HN 0.584 nan 8.190 nan 0.000 0.447 239 T N -2.231 112.012 114.554 -0.519 0.000 3.144 239 T HA 0.091 4.441 4.350 0.000 0.000 0.249 239 T C 0.854 175.352 174.700 -0.336 0.000 1.089 239 T CA -0.300 61.395 62.100 -0.676 0.000 0.989 239 T CB -0.266 68.031 68.868 -0.952 0.000 0.992 239 T HN 0.341 nan 8.240 nan 0.000 0.540 240 R N 0.852 121.209 120.500 -0.239 0.000 2.585 240 R HA 0.189 4.529 4.340 0.000 0.000 0.275 240 R C 1.178 177.424 176.300 -0.090 0.000 1.018 240 R CA -0.179 55.830 56.100 -0.152 0.000 1.072 240 R CB 0.189 30.409 30.300 -0.135 0.000 0.953 240 R HN 0.322 nan 8.270 nan 0.000 0.419 241 L N 3.313 124.505 121.223 -0.051 0.000 2.079 241 L HA -0.220 4.120 4.340 0.000 0.000 0.210 241 L C 1.774 178.651 176.870 0.011 0.000 1.081 241 L CA 1.438 56.273 54.840 -0.007 0.000 0.752 241 L CB -0.233 41.827 42.059 0.001 0.000 0.896 241 L HN 0.714 nan 8.230 nan 0.000 0.433 242 E N -0.010 120.191 120.200 0.001 0.000 2.273 242 E HA -0.191 4.159 4.350 0.000 0.000 0.198 242 E C 1.249 177.865 176.600 0.027 0.000 1.002 242 E CA 0.873 57.282 56.400 0.015 0.000 0.828 242 E CB -0.207 29.498 29.700 0.008 0.000 0.747 242 E HN 0.386 nan 8.360 nan 0.000 0.491 243 N N 0.099 118.808 118.700 0.014 0.000 2.268 243 N HA 0.027 4.767 4.740 0.000 0.000 0.204 243 N C -0.434 175.113 175.510 0.062 0.000 1.124 243 N CA 0.392 53.457 53.050 0.026 0.000 0.838 243 N CB 0.628 39.109 38.487 -0.009 0.000 0.994 243 N HN 0.195 nan 8.380 nan 0.000 0.489 244 T N -3.293 111.317 114.554 0.092 0.000 2.916 244 T HA 0.653 5.003 4.350 0.000 0.000 0.292 244 T C -0.533 174.291 174.700 0.208 0.000 1.064 244 T CA -0.853 61.354 62.100 0.179 0.000 1.011 244 T CB 2.452 71.441 68.868 0.202 0.000 1.152 244 T HN -0.212 nan 8.240 nan 0.000 0.510 245 V N 0.675 120.773 119.914 0.305 0.000 2.760 245 V HA 0.766 4.886 4.120 0.000 0.000 0.309 245 V C -1.017 175.307 176.094 0.383 0.000 1.077 245 V CA -1.040 61.442 62.300 0.303 0.000 0.910 245 V CB 2.056 34.079 31.823 0.334 0.000 1.008 245 V HN 1.137 nan 8.190 nan 0.000 0.424 246 R N 6.006 126.661 120.500 0.258 0.000 2.445 246 R HA 0.449 4.789 4.340 0.000 0.000 0.308 246 R C -1.555 174.852 176.300 0.179 0.000 0.961 246 R CA -0.643 55.585 56.100 0.213 0.000 0.862 246 R CB 1.334 31.685 30.300 0.086 0.000 1.144 246 R HN 0.819 nan 8.270 nan 0.000 0.447 247 W N 6.521 127.791 121.300 -0.050 0.000 2.532 247 W HA 0.360 5.020 4.660 0.000 0.000 0.321 247 W C -1.040 175.270 176.519 -0.349 0.000 1.037 247 W CA -1.042 56.082 57.345 -0.368 0.000 1.220 247 W CB 1.402 30.510 29.460 -0.588 0.000 1.361 247 W HN 0.512 nan 8.180 nan 0.000 0.468 248 R N 5.263 125.253 120.500 -0.850 0.000 2.216 248 R HA 0.147 4.488 4.340 0.000 0.000 0.332 248 R C -0.842 175.089 176.300 -0.614 0.000 1.056 248 R CA -0.310 55.454 56.100 -0.561 0.000 0.901 248 R CB 0.406 30.453 30.300 -0.422 0.000 1.039 248 R HN 0.413 nan 8.270 nan 0.000 0.456 249 W N 2.996 124.237 121.300 -0.099 0.000 2.202 249 W HA 0.207 4.867 4.660 0.000 0.000 0.332 249 W C 0.261 176.791 176.519 0.019 0.000 1.263 249 W CA -0.123 57.286 57.345 0.108 0.000 1.223 249 W CB 0.783 30.356 29.460 0.188 0.000 1.128 249 W HN 0.414 nan 8.180 nan 0.000 0.573 250 E N 1.263 121.685 120.200 0.370 0.000 2.288 250 E HA 0.555 4.905 4.350 0.000 0.000 0.268 250 E C -0.588 176.166 176.600 0.257 0.000 0.885 250 E CA -1.132 55.398 56.400 0.217 0.000 0.767 250 E CB 1.781 31.559 29.700 0.129 0.000 1.220 250 E HN 0.482 nan 8.360 nan 0.000 0.427 251 A N 1.207 124.120 122.820 0.154 0.000 2.565 251 A HA 0.369 4.689 4.320 0.000 0.000 0.237 251 A C 1.215 178.882 177.584 0.137 0.000 1.053 251 A CA 1.154 53.263 52.037 0.119 0.000 0.755 251 A CB -0.560 18.477 19.000 0.061 0.000 0.980 251 A HN 0.910 nan 8.150 nan 0.000 0.506 252 G N 1.873 110.751 108.800 0.129 0.000 2.195 252 G HA2 -0.193 3.768 3.960 0.000 0.000 0.246 252 G HA3 -0.193 3.768 3.960 0.000 0.000 0.246 252 G C -0.047 174.973 174.900 0.199 0.000 0.984 252 G CA 0.337 45.505 45.100 0.113 0.000 0.633 252 G HN 0.855 nan 8.290 nan 0.000 0.525 253 D N 0.191 120.804 120.400 0.355 0.000 2.382 253 D HA 0.526 5.167 4.640 0.000 0.000 0.245 253 D C 0.322 176.940 176.300 0.530 0.000 1.120 253 D CA 0.225 54.523 54.000 0.496 0.000 0.890 253 D CB 1.803 43.078 40.800 0.791 0.000 1.201 253 D HN 0.203 nan 8.370 nan 0.000 0.433 254 V N 1.158 121.326 119.914 0.424 0.000 2.656 254 V HA 0.717 4.837 4.120 0.000 0.000 0.307 254 V C -0.178 176.134 176.094 0.364 0.000 1.051 254 V CA -0.856 61.674 62.300 0.383 0.000 0.893 254 V CB 1.787 33.700 31.823 0.149 0.000 0.999 254 V HN 0.674 nan 8.190 nan 0.000 0.426 255 A N 5.771 128.846 122.820 0.424 0.000 2.365 255 A HA 0.956 5.276 4.320 0.000 0.000 0.318 255 A C -0.940 176.740 177.584 0.160 0.000 1.091 255 A CA -0.571 51.552 52.037 0.143 0.000 0.763 255 A CB 1.083 20.214 19.000 0.219 0.000 1.248 255 A HN 0.747 nan 8.150 nan 0.000 0.442 256 I N 1.285 121.829 120.570 -0.043 0.000 2.545 256 I HA 0.586 4.757 4.170 0.000 0.000 0.292 256 I C -0.942 175.120 176.117 -0.091 0.000 1.040 256 I CA -0.445 60.813 61.300 -0.070 0.000 1.068 256 I CB 1.784 39.803 38.000 0.031 0.000 1.251 256 I HN 0.942 nan 8.210 nan 0.000 0.424 257 W N 3.801 125.012 121.300 -0.147 0.000 2.950 257 W HA 0.559 5.219 4.660 0.000 0.000 0.340 257 W C -1.105 175.405 176.519 -0.016 0.000 1.139 257 W CA -0.959 56.281 57.345 -0.175 0.000 1.188 257 W CB 0.542 29.898 29.460 -0.173 0.000 1.426 257 W HN 0.282 nan 8.180 nan 0.000 0.531 258 D N 1.974 122.515 120.400 0.234 0.000 2.393 258 D HA 0.035 4.675 4.640 0.000 0.000 0.232 258 D C 0.480 176.992 176.300 0.353 0.000 1.192 258 D CA 0.120 54.242 54.000 0.204 0.000 0.882 258 D CB 0.560 41.467 40.800 0.178 0.000 1.038 258 D HN 0.607 nan 8.370 nan 0.000 0.499 259 N N 2.938 121.844 118.700 0.342 0.000 2.550 259 N HA -0.040 4.700 4.740 0.000 0.000 0.186 259 N C 1.242 176.976 175.510 0.373 0.000 1.110 259 N CA 0.610 53.934 53.050 0.457 0.000 0.912 259 N CB 0.210 38.934 38.487 0.396 0.000 0.968 259 N HN 0.328 nan 8.380 nan 0.000 0.448 260 R N -1.012 119.651 120.500 0.271 0.000 2.240 260 R HA 0.199 4.539 4.340 0.000 0.000 0.203 260 R C 0.423 176.853 176.300 0.215 0.000 1.011 260 R CA 0.946 57.167 56.100 0.202 0.000 1.007 260 R CB 0.369 30.641 30.300 -0.046 0.000 0.911 260 R HN 0.130 nan 8.270 nan 0.000 0.468 261 A N 0.815 123.784 122.820 0.249 0.000 2.569 261 A HA 0.168 4.489 4.320 0.000 0.000 0.284 261 A C -0.032 177.673 177.584 0.201 0.000 0.948 261 A CA -0.370 51.790 52.037 0.204 0.000 1.007 261 A CB 0.430 19.551 19.000 0.202 0.000 1.232 261 A HN 0.185 nan 8.150 nan 0.000 0.530 262 T N -3.270 111.437 114.554 0.255 0.000 2.841 262 T HA 0.748 5.098 4.350 0.000 0.000 0.296 262 T C -0.748 174.108 174.700 0.260 0.000 1.166 262 T CA -0.630 61.637 62.100 0.279 0.000 1.007 262 T CB 1.683 70.793 68.868 0.404 0.000 1.253 262 T HN 0.209 nan 8.240 nan 0.000 0.511 263 Q N 0.005 119.956 119.800 0.251 0.000 2.496 263 Q HA 0.576 4.916 4.340 0.000 0.000 0.286 263 Q C -0.945 175.200 176.000 0.243 0.000 1.103 263 Q CA -1.131 54.788 55.803 0.194 0.000 0.813 263 Q CB 2.164 31.025 28.738 0.205 0.000 1.444 263 Q HN 0.935 nan 8.270 nan 0.000 0.443 264 H N -1.259 117.716 119.070 -0.157 0.000 2.960 264 H HA 0.542 5.098 4.556 0.000 0.000 0.323 264 H C -1.890 173.063 175.328 -0.624 0.000 1.326 264 H CA -0.726 55.003 56.048 -0.532 0.000 1.124 264 H CB 1.484 30.507 29.762 -1.232 0.000 1.853 264 H HN 0.718 nan 8.280 nan 0.000 0.536 265 Y N 0.492 120.281 120.300 -0.852 0.000 2.436 265 Y HA 0.549 5.099 4.550 0.000 0.000 0.327 265 Y C -1.700 173.888 175.900 -0.520 0.000 1.138 265 Y CA -0.451 57.146 58.100 -0.838 0.000 1.042 265 Y CB 1.810 39.287 38.460 -1.639 0.000 1.302 265 Y HN 1.039 nan 8.280 nan 0.000 0.439 266 A N 5.375 128.042 122.820 -0.256 0.000 2.260 266 A HA 0.651 4.971 4.320 0.000 0.000 0.314 266 A C -1.137 176.450 177.584 0.005 0.000 1.257 266 A CA -0.635 51.365 52.037 -0.062 0.000 0.871 266 A CB 0.281 19.262 19.000 -0.031 0.000 1.166 266 A HN 0.568 nan 8.150 nan 0.000 0.522 267 V N 3.018 123.042 119.914 0.183 0.000 2.479 267 V HA 0.060 4.180 4.120 0.000 0.000 0.281 267 V C 0.353 176.574 176.094 0.211 0.000 1.031 267 V CA 0.166 62.608 62.300 0.237 0.000 1.038 267 V CB 0.985 32.916 31.823 0.181 0.000 0.981 267 V HN 0.883 nan 8.190 nan 0.000 0.478 268 D N 3.898 124.353 120.400 0.091 0.000 2.781 268 D HA 0.146 4.786 4.640 0.000 0.000 0.254 268 D C 0.448 176.679 176.300 -0.115 0.000 1.213 268 D CA -0.497 53.462 54.000 -0.069 0.000 0.994 268 D CB 0.311 41.018 40.800 -0.155 0.000 1.019 268 D HN 0.710 nan 8.370 nan 0.000 0.514 269 D N -0.041 120.367 120.400 0.013 0.000 2.462 269 D HA -0.040 4.600 4.640 0.000 0.000 0.221 269 D C 0.721 177.043 176.300 0.035 0.000 1.173 269 D CA -0.292 53.714 54.000 0.011 0.000 0.831 269 D CB -0.927 39.916 40.800 0.071 0.000 1.001 269 D HN 0.530 nan 8.370 nan 0.000 0.499 270 Y N -1.699 118.606 120.300 0.008 0.000 2.467 270 Y HA 0.539 5.089 4.550 0.000 0.000 0.250 270 Y C 1.380 177.280 175.900 0.001 0.000 1.155 270 Y CA -0.552 57.552 58.100 0.008 0.000 1.249 270 Y CB 0.184 38.652 38.460 0.014 0.000 1.146 270 Y HN 0.058 nan 8.280 nan 0.000 0.524 271 G N 1.719 110.380 108.800 -0.232 0.000 2.556 271 G HA2 -0.416 3.545 3.960 0.000 0.000 0.283 271 G HA3 -0.416 3.545 3.960 0.000 0.000 0.283 271 G C 0.908 175.753 174.900 -0.091 0.000 1.177 271 G CA 1.089 46.111 45.100 -0.130 0.000 0.978 271 G HN 0.872 nan 8.290 nan 0.000 0.554 272 T N -0.772 113.782 114.554 0.001 0.000 3.144 272 T HA 0.391 4.742 4.350 0.000 0.000 0.249 272 T C 0.937 175.696 174.700 0.099 0.000 1.089 272 T CA 1.136 63.258 62.100 0.037 0.000 0.989 272 T CB 0.055 68.933 68.868 0.016 0.000 0.992 272 T HN 0.730 nan 8.240 nan 0.000 0.540 273 Q N 2.748 122.643 119.800 0.157 0.000 2.286 273 Q HA 0.189 4.530 4.340 0.000 0.000 0.290 273 Q C -2.453 173.648 176.000 0.168 0.000 1.049 273 Q CA -1.406 54.489 55.803 0.153 0.000 0.923 273 Q CB 0.019 28.851 28.738 0.157 0.000 1.183 273 Q HN 0.274 nan 8.270 nan 0.000 0.383 274 P HA 0.023 nan 4.420 nan 0.000 0.268 274 P C -0.974 176.300 177.300 -0.042 0.000 1.204 274 P CA 0.217 63.339 63.100 0.037 0.000 0.768 274 P CB 0.556 32.263 31.700 0.013 0.000 0.842 275 R N 3.293 123.751 120.500 -0.069 0.000 2.512 275 R HA 0.545 4.885 4.340 0.000 0.000 0.291 275 R C -1.591 174.633 176.300 -0.126 0.000 1.097 275 R CA -0.500 55.480 56.100 -0.200 0.000 0.940 275 R CB 0.684 30.692 30.300 -0.486 0.000 1.198 275 R HN 0.395 nan 8.270 nan 0.000 0.429 276 I N 5.438 125.930 120.570 -0.130 0.000 2.466 276 I HA 0.395 4.565 4.170 0.000 0.000 0.289 276 I C -0.465 175.567 176.117 -0.141 0.000 1.026 276 I CA -0.951 60.289 61.300 -0.100 0.000 1.078 276 I CB 2.136 40.101 38.000 -0.058 0.000 1.249 276 I HN 0.362 nan 8.210 nan 0.000 0.429 277 V N 2.831 122.663 119.914 -0.137 0.000 2.962 277 V HA 0.713 4.833 4.120 0.000 0.000 0.313 277 V C -0.679 175.374 176.094 -0.068 0.000 1.099 277 V CA -0.830 61.373 62.300 -0.162 0.000 0.971 277 V CB 2.184 33.842 31.823 -0.275 0.000 1.028 277 V HN 0.707 nan 8.190 nan 0.000 0.430 278 R N 1.925 122.401 120.500 -0.040 0.000 2.513 278 R HA 0.732 5.072 4.340 0.000 0.000 0.301 278 R C -0.798 175.527 176.300 0.041 0.000 0.968 278 R CA -0.790 55.315 56.100 0.008 0.000 0.872 278 R CB 2.456 32.760 30.300 0.007 0.000 1.177 278 R HN 1.003 nan 8.270 nan 0.000 0.444 279 R N 0.580 121.119 120.500 0.065 0.000 2.599 279 R HA 0.528 4.869 4.340 0.000 0.000 0.295 279 R C -1.435 174.905 176.300 0.067 0.000 0.963 279 R CA -0.669 55.478 56.100 0.078 0.000 0.883 279 R CB 1.594 31.972 30.300 0.130 0.000 1.171 279 R HN 0.238 nan 8.270 nan 0.000 0.450 280 V N 2.760 122.694 119.914 0.033 0.000 2.459 280 V HA 0.479 4.599 4.120 0.000 0.000 0.295 280 V C -0.211 175.853 176.094 -0.050 0.000 1.029 280 V CA -0.615 61.696 62.300 0.018 0.000 0.874 280 V CB 1.797 33.628 31.823 0.013 0.000 0.985 280 V HN 0.911 nan 8.190 nan 0.000 0.438 281 T N 5.753 120.285 114.554 -0.037 0.000 2.855 281 T HA 0.692 5.042 4.350 0.000 0.000 0.281 281 T C -0.643 173.982 174.700 -0.125 0.000 1.007 281 T CA -0.341 61.714 62.100 -0.075 0.000 1.009 281 T CB 0.655 69.532 68.868 0.014 0.000 0.983 281 T HN 0.423 nan 8.240 nan 0.000 0.455 282 L N 3.332 124.465 121.223 -0.149 0.000 2.307 282 L HA 0.658 4.999 4.340 0.000 0.000 0.284 282 L C 0.740 177.526 176.870 -0.140 0.000 1.023 282 L CA -1.244 53.494 54.840 -0.170 0.000 0.810 282 L CB 1.391 43.339 42.059 -0.184 0.000 1.231 282 L HN 0.688 nan 8.230 nan 0.000 0.423 283 A N 2.264 124.995 122.820 -0.148 0.000 2.531 283 A HA 0.520 4.841 4.320 0.000 0.000 0.236 283 A C 0.521 178.023 177.584 -0.136 0.000 1.062 283 A CA 0.489 52.449 52.037 -0.129 0.000 0.760 283 A CB 0.142 19.069 19.000 -0.122 0.000 0.995 283 A HN 0.842 nan 8.150 nan 0.000 0.501 284 G N 1.015 109.723 108.800 -0.153 0.000 2.735 284 G HA2 0.598 4.559 3.960 0.000 0.000 0.301 284 G HA3 0.598 4.559 3.960 0.000 0.000 0.301 284 G C -0.790 173.982 174.900 -0.214 0.000 1.279 284 G CA -0.657 44.323 45.100 -0.201 0.000 1.019 284 G HN 0.726 nan 8.290 nan 0.000 0.497 285 E N -1.062 118.990 120.200 -0.247 0.000 2.280 285 E HA 0.461 4.811 4.350 0.000 0.000 0.261 285 E C -0.187 176.267 176.600 -0.244 0.000 1.088 285 E CA -0.750 55.526 56.400 -0.207 0.000 0.915 285 E CB 1.316 30.909 29.700 -0.178 0.000 1.141 285 E HN 0.188 nan 8.360 nan 0.000 0.433 286 V N 2.926 122.747 119.914 -0.156 0.000 2.485 286 V HA 0.110 4.231 4.120 0.000 0.000 0.287 286 V C -2.047 173.974 176.094 -0.121 0.000 1.022 286 V CA -1.258 60.972 62.300 -0.116 0.000 1.067 286 V CB 0.054 31.849 31.823 -0.047 0.000 0.967 286 V HN 0.550 nan 8.190 nan 0.000 0.479 287 P HA 0.067 nan 4.420 nan 0.000 0.264 287 P C -0.651 176.629 177.300 -0.034 0.000 1.183 287 P CA 0.210 63.252 63.100 -0.096 0.000 0.763 287 P CB 0.404 32.096 31.700 -0.015 0.000 0.807 288 V N 3.858 123.741 119.914 -0.051 0.000 2.398 288 V HA 0.535 4.655 4.120 0.000 0.000 0.286 288 V C 1.023 177.100 176.094 -0.028 0.000 1.026 288 V CA -0.381 61.912 62.300 -0.011 0.000 0.868 288 V CB 1.280 33.094 31.823 -0.016 0.000 0.982 288 V HN 0.710 nan 8.190 nan 0.000 0.443 289 G N 2.569 111.374 108.800 0.008 0.000 2.588 289 G HA2 0.373 4.334 3.960 0.000 0.000 0.281 289 G HA3 0.373 4.334 3.960 0.000 0.000 0.281 289 G C 1.020 175.934 174.900 0.024 0.000 1.236 289 G CA -0.334 44.758 45.100 -0.013 0.000 0.969 289 G HN 0.493 nan 8.290 nan 0.000 0.504 290 V N 0.773 120.701 119.914 0.022 0.000 2.626 290 V HA -0.104 4.017 4.120 0.000 0.000 0.252 290 V C 2.253 178.382 176.094 0.059 0.000 1.067 290 V CA 2.261 64.576 62.300 0.025 0.000 1.081 290 V CB -0.441 31.401 31.823 0.032 0.000 0.686 290 V HN 0.854 nan 8.190 nan 0.000 0.468 291 D N -0.499 119.960 120.400 0.098 0.000 2.339 291 D HA 0.179 4.820 4.640 0.000 0.000 0.217 291 D C 1.566 177.921 176.300 0.091 0.000 1.050 291 D CA 0.879 54.938 54.000 0.098 0.000 0.856 291 D CB 0.301 41.177 40.800 0.126 0.000 0.922 291 D HN 0.435 nan 8.370 nan 0.000 0.518 292 G N 0.045 108.899 108.800 0.090 0.000 2.175 292 G HA2 -0.297 3.664 3.960 0.000 0.000 0.244 292 G HA3 -0.297 3.664 3.960 0.000 0.000 0.244 292 G C 0.135 175.101 174.900 0.110 0.000 0.982 292 G CA -0.023 45.123 45.100 0.077 0.000 0.641 292 G HN 0.446 nan 8.290 nan 0.000 0.527 293 Q N -0.405 119.505 119.800 0.183 0.000 2.454 293 Q HA 0.613 4.953 4.340 0.000 0.000 0.247 293 Q C 0.422 176.601 176.000 0.298 0.000 1.028 293 Q CA 0.200 56.155 55.803 0.253 0.000 0.910 293 Q CB 0.798 29.756 28.738 0.366 0.000 1.276 293 Q HN 0.460 nan 8.270 nan 0.000 0.489 294 L N 0.733 122.129 121.223 0.288 0.000 2.342 294 L HA 0.382 4.722 4.340 0.000 0.000 0.271 294 L C -0.107 176.975 176.870 0.354 0.000 1.008 294 L CA -0.815 54.162 54.840 0.228 0.000 0.818 294 L CB 2.028 44.154 42.059 0.112 0.000 1.296 294 L HN 0.615 nan 8.230 nan 0.000 0.427 295 S N 1.868 117.715 115.700 0.245 0.000 2.573 295 S HA 0.332 4.802 4.470 0.000 0.000 0.277 295 S C -0.229 174.442 174.600 0.118 0.000 1.346 295 S CA -0.446 57.879 58.200 0.207 0.000 1.034 295 S CB 0.366 63.557 63.200 -0.015 0.000 0.879 295 S HN 0.633 nan 8.310 nan 0.000 0.528 296 R N -0.054 120.500 120.500 0.090 0.000 2.533 296 R HA 0.413 4.753 4.340 0.000 0.000 0.288 296 R C -1.387 174.926 176.300 0.023 0.000 1.039 296 R CA -0.682 55.444 56.100 0.044 0.000 0.909 296 R CB 0.364 30.693 30.300 0.049 0.000 1.195 296 R HN 0.407 nan 8.270 nan 0.000 0.438 297 T N 2.289 116.859 114.554 0.027 0.000 2.928 297 T HA 0.057 4.407 4.350 0.000 0.000 0.305 297 T C 1.150 175.890 174.700 0.067 0.000 1.035 297 T CA 0.689 62.831 62.100 0.070 0.000 1.145 297 T CB 0.970 69.909 68.868 0.119 0.000 0.963 297 T HN 0.785 nan 8.240 nan 0.000 0.545 298 T N -1.451 113.149 114.554 0.078 0.000 3.058 298 T HA 0.486 4.836 4.350 0.000 0.000 0.278 298 T C 0.545 175.275 174.700 0.049 0.000 0.974 298 T CA -0.237 61.897 62.100 0.057 0.000 0.893 298 T CB 0.233 69.135 68.868 0.057 0.000 1.138 298 T HN 0.803 nan 8.240 nan 0.000 0.529 299 R N -0.210 120.327 120.500 0.061 0.000 2.566 299 R HA 0.891 5.231 4.340 0.000 0.000 0.271 299 R C -0.819 175.483 176.300 0.003 0.000 1.071 299 R CA -0.288 55.830 56.100 0.031 0.000 0.915 299 R CB 0.360 30.683 30.300 0.037 0.000 1.228 299 R HN 0.782 nan 8.270 nan 0.000 0.449 300 K N 0.000 120.361 120.400 -0.066 0.000 2.780 300 K HA 0.000 4.320 4.320 0.000 0.000 0.191 300 K CA 0.000 56.170 56.287 -0.195 0.000 0.838 300 K CB 0.000 32.383 32.500 -0.196 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543