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 1nd3_1_A DATA FIRST_RESID 1 DATA SEQUENCE NPVERYVDEV LNEVLVVPNI NQSHPTTSNA APVLDAAETG HTNKIQPEDT DATA SEQUENCE IETRYVQSSQ TLDEMSVESF LGRSGCIHES VLDIVDNYND QSFTKWNINL DATA SEQUENCE QEMAQIRRKF EMFTYARFDS EITMVPSVAA KDGHIGHIVM QYMYVPPGAP DATA SEQUENCE IPTTRDDYAW QSGTNASVFW QHGQPFPRFS LPFLSIASAY YMFYDGYDGD DATA SEQUENCE TYKSRYGTVV TNDMGTLCSR IVTSEQLHKV KVVTRIYHKA KHTKAWCPRP DATA SEQUENCE PRAVQYSHTH TTNYKLSSEV HNDVAIRPRT NLTTV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.530 175.510 0.033 0.000 1.280 1 N CA 0.000 53.064 53.050 0.024 0.000 0.885 1 N CB 0.000 38.503 38.487 0.027 0.000 1.341 2 P HA -0.043 nan 4.420 nan 0.000 0.234 2 P C 0.755 178.093 177.300 0.063 0.000 1.167 2 P CA 0.684 63.807 63.100 0.038 0.000 0.763 2 P CB 0.579 32.291 31.700 0.020 0.000 0.835 3 V N 0.092 120.041 119.914 0.058 0.000 2.825 3 V HA -0.046 4.074 4.120 0.000 0.000 0.246 3 V C 2.639 178.822 176.094 0.149 0.000 1.068 3 V CA 1.359 63.712 62.300 0.088 0.000 1.088 3 V CB -0.725 31.119 31.823 0.034 0.000 0.733 3 V HN 0.100 nan 8.190 nan 0.000 0.468 4 E N 0.952 121.206 120.200 0.090 0.000 2.208 4 E HA -0.188 4.162 4.350 0.000 0.000 0.193 4 E C 2.163 178.805 176.600 0.069 0.000 0.988 4 E CA 1.126 57.569 56.400 0.072 0.000 0.828 4 E CB -0.133 29.593 29.700 0.043 0.000 0.763 4 E HN 0.386 nan 8.360 nan 0.000 0.478 5 R N -0.982 119.566 120.500 0.079 0.000 2.075 5 R HA -0.116 4.224 4.340 0.000 0.000 0.232 5 R C 2.216 178.570 176.300 0.089 0.000 1.126 5 R CA 1.621 57.762 56.100 0.068 0.000 0.963 5 R CB -0.776 29.564 30.300 0.066 0.000 0.858 5 R HN 0.397 nan 8.270 nan 0.000 0.435 6 Y N -0.266 120.036 120.300 0.003 0.000 2.242 6 Y HA -0.134 4.416 4.550 0.000 0.000 0.291 6 Y C 1.693 177.595 175.900 0.003 0.000 1.137 6 Y CA 1.487 59.589 58.100 0.003 0.000 1.181 6 Y CB -0.164 38.298 38.460 0.004 0.000 0.989 6 Y HN -0.132 nan 8.280 nan 0.000 0.527 7 V N 0.795 120.677 119.914 -0.053 0.000 2.490 7 V HA -0.274 3.846 4.120 0.000 0.000 0.250 7 V C 1.830 177.826 176.094 -0.163 0.000 1.061 7 V CA 2.167 64.371 62.300 -0.159 0.000 1.064 7 V CB -0.637 31.189 31.823 0.005 0.000 0.670 7 V HN 0.404 nan 8.190 nan 0.000 0.461 8 D N -0.156 120.189 120.400 -0.091 0.000 2.178 8 D HA -0.118 4.522 4.640 0.000 0.000 0.202 8 D C 2.250 178.492 176.300 -0.097 0.000 0.974 8 D CA 0.988 54.946 54.000 -0.071 0.000 0.841 8 D CB -0.071 40.711 40.800 -0.031 0.000 0.953 8 D HN 0.565 nan 8.370 nan 0.000 0.478 9 E N 0.095 120.217 120.200 -0.131 0.000 2.107 9 E HA -0.069 4.281 4.350 0.000 0.000 0.191 9 E C 2.211 178.710 176.600 -0.168 0.000 0.982 9 E CA 0.430 56.756 56.400 -0.123 0.000 0.809 9 E CB 0.241 29.884 29.700 -0.096 0.000 0.756 9 E HN 0.097 nan 8.360 nan 0.000 0.459 10 V N 1.487 121.227 119.914 -0.291 0.000 2.427 10 V HA -0.199 3.921 4.120 0.000 0.000 0.248 10 V C 2.114 178.118 176.094 -0.150 0.000 1.051 10 V CA 1.351 63.494 62.300 -0.262 0.000 1.048 10 V CB -0.290 31.292 31.823 -0.400 0.000 0.666 10 V HN 0.260 nan 8.190 nan 0.000 0.456 11 L N -0.672 120.472 121.223 -0.132 0.000 2.509 11 L HA 0.207 4.547 4.340 0.000 0.000 0.222 11 L C 0.544 177.376 176.870 -0.063 0.000 1.123 11 L CA 0.353 55.143 54.840 -0.082 0.000 0.856 11 L CB -0.621 41.397 42.059 -0.069 0.000 0.985 11 L HN 0.473 nan 8.230 nan 0.000 0.456 12 N N 1.056 119.715 118.700 -0.068 0.000 2.746 12 N HA -0.179 4.561 4.740 0.000 0.000 0.250 12 N C -0.307 175.180 175.510 -0.038 0.000 1.055 12 N CA 0.324 53.345 53.050 -0.048 0.000 0.699 12 N CB -0.774 37.689 38.487 -0.040 0.000 0.919 12 N HN 0.482 nan 8.380 nan 0.000 0.548 13 E N -0.246 119.930 120.200 -0.039 0.000 3.385 13 E HA 0.130 4.480 4.350 0.000 0.000 0.206 13 E C 0.591 177.177 176.600 -0.023 0.000 0.997 13 E CA -0.201 56.182 56.400 -0.029 0.000 1.278 13 E CB 0.827 30.510 29.700 -0.028 0.000 1.165 13 E HN 0.147 nan 8.360 nan 0.000 0.452 14 V N 0.155 120.056 119.914 -0.023 0.000 2.535 14 V HA -0.030 4.090 4.120 0.000 0.000 0.246 14 V C 0.902 176.988 176.094 -0.013 0.000 1.045 14 V CA 1.015 63.305 62.300 -0.016 0.000 1.058 14 V CB 0.013 31.827 31.823 -0.016 0.000 0.689 14 V HN 0.379 nan 8.190 nan 0.000 0.461 15 L N 2.243 123.457 121.223 -0.015 0.000 2.356 15 L HA 0.462 4.802 4.340 0.000 0.000 0.264 15 L C -0.435 176.427 176.870 -0.013 0.000 1.029 15 L CA -0.503 54.329 54.840 -0.013 0.000 0.897 15 L CB 1.266 43.315 42.059 -0.016 0.000 1.256 15 L HN 0.118 nan 8.230 nan 0.000 0.444 16 V N 1.270 121.178 119.914 -0.010 0.000 2.785 16 V HA 0.615 4.735 4.120 0.000 0.000 0.300 16 V C 0.433 176.522 176.094 -0.008 0.000 1.062 16 V CA -0.699 61.596 62.300 -0.009 0.000 1.029 16 V CB 1.763 33.583 31.823 -0.005 0.000 1.024 16 V HN 0.427 nan 8.190 nan 0.000 0.477 17 V N 1.619 121.528 119.914 -0.009 0.000 2.617 17 V HA 0.715 4.835 4.120 0.000 0.000 0.298 17 V C -1.864 174.229 176.094 -0.002 0.000 1.048 17 V CA -1.698 60.597 62.300 -0.008 0.000 0.964 17 V CB 0.895 32.711 31.823 -0.012 0.000 1.004 17 V HN 1.021 nan 8.190 nan 0.000 0.466 18 P HA 0.204 nan 4.420 nan 0.000 0.270 18 P C -0.653 176.657 177.300 0.017 0.000 1.223 18 P CA -0.182 62.925 63.100 0.013 0.000 0.785 18 P CB 0.449 32.156 31.700 0.012 0.000 0.923 19 N N 0.654 119.378 118.700 0.040 0.000 2.408 19 N HA 0.264 5.005 4.740 0.000 0.000 0.260 19 N C 0.035 175.582 175.510 0.061 0.000 1.242 19 N CA -0.296 52.786 53.050 0.053 0.000 0.959 19 N CB 0.353 38.925 38.487 0.142 0.000 1.201 19 N HN 0.310 nan 8.380 nan 0.000 0.511 20 I N 1.633 122.235 120.570 0.054 0.000 2.336 20 I HA 0.234 4.404 4.170 0.000 0.000 0.292 20 I C 0.087 176.294 176.117 0.149 0.000 0.991 20 I CA -0.440 60.893 61.300 0.056 0.000 1.227 20 I CB 0.406 38.412 38.000 0.010 0.000 1.366 20 I HN 0.327 nan 8.210 nan 0.000 0.466 21 N N 4.331 123.102 118.700 0.117 0.000 2.489 21 N HA 0.279 5.019 4.740 0.000 0.000 0.284 21 N C -0.208 175.335 175.510 0.054 0.000 1.158 21 N CA -0.705 52.422 53.050 0.129 0.000 0.965 21 N CB 0.995 39.502 38.487 0.034 0.000 1.195 21 N HN 0.517 nan 8.380 nan 0.000 0.506 22 Q N 0.952 120.768 119.800 0.027 0.000 2.332 22 Q HA 0.210 4.550 4.340 0.000 0.000 0.263 22 Q C -0.755 175.096 176.000 -0.249 0.000 0.979 22 Q CA -0.193 55.562 55.803 -0.081 0.000 0.885 22 Q CB 0.486 29.188 28.738 -0.060 0.000 1.218 22 Q HN 0.756 nan 8.270 nan 0.000 0.405 23 S N 3.117 118.608 115.700 -0.349 0.000 2.715 23 S HA 0.639 5.109 4.470 0.000 0.000 0.307 23 S C -0.914 173.281 174.600 -0.676 0.000 1.119 23 S CA -0.898 57.057 58.200 -0.408 0.000 0.937 23 S CB 1.550 64.658 63.200 -0.154 0.000 1.150 23 S HN 0.719 nan 8.310 nan 0.000 0.521 24 H N -0.303 118.771 119.070 0.007 0.000 2.907 24 H HA 0.583 5.139 4.556 0.000 0.000 0.361 24 H C -2.763 172.568 175.328 0.004 0.000 1.194 24 H CA -1.653 54.398 56.048 0.005 0.000 1.152 24 H CB 0.995 30.758 29.762 0.002 0.000 1.867 24 H HN 0.523 nan 8.280 nan 0.000 0.561 25 P HA 0.026 nan 4.420 nan 0.000 0.268 25 P C -0.171 177.168 177.300 0.065 0.000 1.205 25 P CA 0.108 63.250 63.100 0.071 0.000 0.771 25 P CB 0.716 32.449 31.700 0.056 0.000 0.858 26 T N -1.658 112.921 114.554 0.041 0.000 2.896 26 T HA 0.650 5.000 4.350 0.000 0.000 0.297 26 T C -0.800 173.913 174.700 0.021 0.000 1.108 26 T CA -0.660 61.460 62.100 0.033 0.000 1.004 26 T CB 1.389 70.277 68.868 0.032 0.000 1.159 26 T HN 0.295 nan 8.240 nan 0.000 0.499 27 T N 1.788 116.352 114.554 0.017 0.000 3.176 27 T HA 0.687 5.037 4.350 0.000 0.000 0.337 27 T C -0.727 173.979 174.700 0.009 0.000 0.957 27 T CA -0.695 61.412 62.100 0.011 0.000 1.092 27 T CB 0.526 69.400 68.868 0.009 0.000 1.018 27 T HN 1.175 nan 8.240 nan 0.000 0.473 28 S N 1.670 117.375 115.700 0.009 0.000 2.656 28 S HA 0.516 4.986 4.470 0.000 0.000 0.273 28 S C -0.195 174.409 174.600 0.006 0.000 1.168 28 S CA -1.045 57.159 58.200 0.007 0.000 0.817 28 S CB 1.060 64.265 63.200 0.008 0.000 1.146 28 S HN 0.429 nan 8.310 nan 0.000 0.475 29 N N 0.204 118.907 118.700 0.005 0.000 2.313 29 N HA 0.403 5.143 4.740 0.000 0.000 0.207 29 N C -0.037 175.476 175.510 0.005 0.000 1.141 29 N CA 0.045 53.098 53.050 0.005 0.000 0.830 29 N CB 0.351 38.841 38.487 0.004 0.000 1.008 29 N HN 0.839 nan 8.380 nan 0.000 0.481 30 A N 0.413 123.236 122.820 0.006 0.000 2.294 30 A HA 0.741 5.061 4.320 0.000 0.000 0.316 30 A C -0.097 177.491 177.584 0.006 0.000 1.359 30 A CA -0.796 51.244 52.037 0.006 0.000 0.956 30 A CB 0.123 19.126 19.000 0.006 0.000 1.155 30 A HN 0.334 nan 8.150 nan 0.000 0.544 31 A N 4.990 127.813 122.820 0.006 0.000 2.654 31 A HA 0.639 4.959 4.320 0.000 0.000 0.345 31 A C -1.729 175.859 177.584 0.006 0.000 1.368 31 A CA -1.333 50.708 52.037 0.006 0.000 0.895 31 A CB 0.160 19.163 19.000 0.005 0.000 1.143 31 A HN 0.525 nan 8.150 nan 0.000 0.490 32 P HA -0.166 nan 4.420 nan 0.000 0.216 32 P C 1.706 179.009 177.300 0.005 0.000 1.150 32 P CA 1.774 64.877 63.100 0.005 0.000 0.837 32 P CB -0.015 31.688 31.700 0.004 0.000 0.786 33 V N -3.813 116.103 119.914 0.004 0.000 3.078 33 V HA -0.055 4.065 4.120 0.000 0.000 0.265 33 V C 0.843 176.940 176.094 0.005 0.000 1.122 33 V CA 0.974 63.276 62.300 0.004 0.000 1.141 33 V CB -1.228 30.597 31.823 0.003 0.000 0.735 33 V HN -0.058 nan 8.190 nan 0.000 0.498 34 L N 0.924 122.150 121.223 0.006 0.000 2.325 34 L HA 0.716 5.056 4.340 0.000 0.000 0.279 34 L C -0.185 176.691 176.870 0.010 0.000 1.054 34 L CA 0.038 54.882 54.840 0.007 0.000 0.804 34 L CB 1.481 43.544 42.059 0.006 0.000 1.200 34 L HN 0.347 nan 8.230 nan 0.000 0.436 35 D N 0.848 121.255 120.400 0.012 0.000 3.182 35 D HA 0.662 5.302 4.640 0.000 0.000 0.352 35 D C -1.829 174.481 176.300 0.017 0.000 1.421 35 D CA -0.359 53.651 54.000 0.017 0.000 0.912 35 D CB 1.468 42.281 40.800 0.022 0.000 1.461 35 D HN 0.531 nan 8.370 nan 0.000 0.548 36 A N -0.062 122.772 122.820 0.023 0.000 2.499 36 A HA 0.661 4.981 4.320 0.000 0.000 0.280 36 A C 0.178 177.771 177.584 0.016 0.000 1.135 36 A CA 0.241 52.288 52.037 0.018 0.000 0.744 36 A CB 1.039 20.051 19.000 0.019 0.000 1.213 36 A HN 0.634 nan 8.150 nan 0.000 0.434 37 A N 1.767 124.590 122.820 0.005 0.000 2.121 37 A HA -0.008 4.312 4.320 0.000 0.000 0.218 37 A C 1.446 179.016 177.584 -0.023 0.000 1.154 37 A CA 1.817 53.851 52.037 -0.005 0.000 0.679 37 A CB -0.262 18.734 19.000 -0.007 0.000 0.795 37 A HN 0.812 nan 8.150 nan 0.000 0.458 38 E N -0.238 119.951 120.200 -0.019 0.000 2.204 38 E HA -0.143 4.207 4.350 0.000 0.000 0.195 38 E C 2.130 178.697 176.600 -0.054 0.000 0.990 38 E CA 1.642 58.025 56.400 -0.029 0.000 0.821 38 E CB -0.530 29.160 29.700 -0.016 0.000 0.750 38 E HN 0.831 nan 8.360 nan 0.000 0.477 39 T N -3.105 111.418 114.554 -0.052 0.000 2.929 39 T HA -0.029 4.321 4.350 0.000 0.000 0.271 39 T C 1.788 176.287 174.700 -0.334 0.000 1.085 39 T CA 0.862 62.900 62.100 -0.104 0.000 1.125 39 T CB -0.250 68.643 68.868 0.042 0.000 0.874 39 T HN 0.326 nan 8.240 nan 0.000 0.494 40 G N 0.971 109.620 108.800 -0.251 0.000 2.176 40 G HA2 -0.193 3.767 3.960 0.000 0.000 0.253 40 G HA3 -0.193 3.767 3.960 0.000 0.000 0.253 40 G C -0.083 174.624 174.900 -0.321 0.000 0.979 40 G CA 0.151 45.079 45.100 -0.286 0.000 0.641 40 G HN 0.762 nan 8.290 nan 0.000 0.530 41 H N 0.316 119.387 119.070 0.003 0.000 2.499 41 H HA 0.580 5.136 4.556 0.000 0.000 0.340 41 H C 0.019 175.347 175.328 -0.000 0.000 1.148 41 H CA 0.092 56.142 56.048 0.002 0.000 1.215 41 H CB 1.342 31.107 29.762 0.004 0.000 1.529 41 H HN 0.093 nan 8.280 nan 0.000 0.510 42 T N 2.395 117.025 114.554 0.127 0.000 2.869 42 T HA -0.003 4.347 4.350 0.000 0.000 0.295 42 T C 0.903 175.637 174.700 0.057 0.000 0.987 42 T CA -0.638 61.500 62.100 0.063 0.000 1.109 42 T CB 0.461 69.353 68.868 0.039 0.000 0.932 42 T HN 0.404 nan 8.240 nan 0.000 0.518 43 N N 2.127 120.850 118.700 0.038 0.000 2.411 43 N HA -0.007 4.733 4.740 0.000 0.000 0.261 43 N C 0.422 175.942 175.510 0.017 0.000 1.248 43 N CA -0.017 53.049 53.050 0.027 0.000 0.885 43 N CB 0.754 39.252 38.487 0.018 0.000 1.062 43 N HN 0.284 nan 8.380 nan 0.000 0.471 44 K N 3.470 123.876 120.400 0.011 0.000 2.520 44 K HA 0.294 4.614 4.320 0.000 0.000 0.205 44 K C 0.277 176.878 176.600 0.001 0.000 1.035 44 K CA -0.336 55.953 56.287 0.004 0.000 1.188 44 K CB -0.752 31.746 32.500 -0.003 0.000 0.894 44 K HN 0.614 nan 8.250 nan 0.000 0.497 45 I N 1.302 121.874 120.570 0.003 0.000 2.752 45 I HA -0.082 4.088 4.170 0.000 0.000 0.287 45 I C -0.143 175.974 176.117 -0.001 0.000 1.188 45 I CA 0.244 61.544 61.300 0.001 0.000 1.427 45 I CB 0.485 38.486 38.000 0.002 0.000 1.365 45 I HN 0.191 nan 8.210 nan 0.000 0.585 46 Q N 8.214 128.013 119.800 -0.002 0.000 2.378 46 Q HA 0.397 4.737 4.340 0.000 0.000 0.276 46 Q C -1.841 174.156 176.000 -0.005 0.000 1.083 46 Q CA -1.808 53.993 55.803 -0.004 0.000 0.856 46 Q CB 1.043 29.779 28.738 -0.003 0.000 1.383 46 Q HN 0.431 nan 8.270 nan 0.000 0.458 47 P HA -0.187 nan 4.420 nan 0.000 0.217 47 P C 0.279 177.571 177.300 -0.012 0.000 1.148 47 P CA 1.423 64.517 63.100 -0.009 0.000 0.828 47 P CB 0.472 32.165 31.700 -0.011 0.000 0.783 48 E N -0.160 120.033 120.200 -0.013 0.000 2.265 48 E HA -0.146 4.204 4.350 0.000 0.000 0.196 48 E C 1.615 178.204 176.600 -0.018 0.000 0.996 48 E CA 1.046 57.434 56.400 -0.021 0.000 0.832 48 E CB -0.556 29.132 29.700 -0.020 0.000 0.756 48 E HN 0.371 nan 8.360 nan 0.000 0.491 49 D N -0.980 119.415 120.400 -0.010 0.000 2.289 49 D HA -0.041 4.599 4.640 0.000 0.000 0.207 49 D C 1.780 178.079 176.300 -0.003 0.000 0.966 49 D CA 1.503 55.500 54.000 -0.004 0.000 0.868 49 D CB 0.191 40.990 40.800 -0.001 0.000 0.943 49 D HN 0.336 nan 8.370 nan 0.000 0.514 50 T N -1.518 113.033 114.554 -0.006 0.000 3.034 50 T HA 0.187 4.537 4.350 0.000 0.000 0.248 50 T C 1.194 175.891 174.700 -0.005 0.000 1.040 50 T CA -0.220 61.878 62.100 -0.004 0.000 1.107 50 T CB 0.181 69.047 68.868 -0.004 0.000 0.932 50 T HN 0.189 nan 8.240 nan 0.000 0.474 51 I N -1.704 118.860 120.570 -0.010 0.000 3.206 51 I HA 0.661 4.831 4.170 0.000 0.000 0.313 51 I C -1.262 174.843 176.117 -0.021 0.000 1.103 51 I CA -1.496 59.797 61.300 -0.011 0.000 0.985 51 I CB 2.152 40.145 38.000 -0.012 0.000 1.240 51 I HN -0.200 nan 8.210 nan 0.000 0.464 52 E N 2.742 122.929 120.200 -0.021 0.000 2.052 52 E HA 0.258 4.608 4.350 0.000 0.000 0.283 52 E C -0.531 176.042 176.600 -0.045 0.000 1.071 52 E CA -0.421 55.954 56.400 -0.041 0.000 0.851 52 E CB 0.987 30.674 29.700 -0.021 0.000 1.066 52 E HN 0.722 nan 8.360 nan 0.000 0.396 53 T N 0.838 115.355 114.554 -0.063 0.000 2.927 53 T HA 0.508 4.858 4.350 0.000 0.000 0.281 53 T C 0.331 175.006 174.700 -0.042 0.000 0.998 53 T CA -1.079 60.996 62.100 -0.042 0.000 1.019 53 T CB 1.440 70.289 68.868 -0.030 0.000 1.061 53 T HN 0.484 nan 8.240 nan 0.000 0.518 54 R N -0.060 120.434 120.500 -0.011 0.000 2.606 54 R HA 0.533 4.874 4.340 0.000 0.000 0.249 54 R C -0.968 175.376 176.300 0.073 0.000 1.127 54 R CA -1.078 55.034 56.100 0.020 0.000 1.133 54 R CB 0.332 30.639 30.300 0.011 0.000 1.243 54 R HN 0.640 nan 8.270 nan 0.000 0.558 55 Y N 0.964 121.245 120.300 -0.032 0.000 2.336 55 Y HA 0.428 4.978 4.550 0.000 0.000 0.335 55 Y C -1.308 174.580 175.900 -0.018 0.000 1.046 55 Y CA -0.826 57.260 58.100 -0.025 0.000 1.198 55 Y CB 1.009 39.460 38.460 -0.015 0.000 1.182 55 Y HN 0.319 nan 8.280 nan 0.000 0.502 56 V N 6.901 126.567 119.914 -0.413 0.000 2.638 56 V HA 0.276 4.396 4.120 0.000 0.000 0.306 56 V C -0.712 175.085 176.094 -0.496 0.000 1.052 56 V CA -1.093 60.940 62.300 -0.446 0.000 0.885 56 V CB 1.787 33.499 31.823 -0.186 0.000 0.999 56 V HN 0.709 nan 8.190 nan 0.000 0.424 57 Q N 2.255 121.769 119.800 -0.477 0.000 2.406 57 Q HA 0.363 4.703 4.340 0.000 0.000 0.242 57 Q C -0.140 175.779 176.000 -0.135 0.000 1.036 57 Q CA -0.127 55.511 55.803 -0.275 0.000 0.904 57 Q CB 0.867 29.464 28.738 -0.236 0.000 1.244 57 Q HN 0.849 nan 8.270 nan 0.000 0.478 58 S N 1.529 117.180 115.700 -0.081 0.000 2.549 58 S HA 0.077 4.547 4.470 0.000 0.000 0.283 58 S C 0.484 175.061 174.600 -0.038 0.000 1.320 58 S CA -0.293 57.876 58.200 -0.052 0.000 1.058 58 S CB 1.174 64.355 63.200 -0.031 0.000 0.882 58 S HN 0.656 nan 8.310 nan 0.000 0.498 59 S N 1.559 117.237 115.700 -0.037 0.000 2.559 59 S HA 0.095 4.565 4.470 0.000 0.000 0.226 59 S C 0.224 174.809 174.600 -0.025 0.000 1.030 59 S CA -0.262 57.921 58.200 -0.029 0.000 0.956 59 S CB 0.246 63.427 63.200 -0.032 0.000 0.900 59 S HN 0.619 nan 8.310 nan 0.000 0.510 60 Q N 2.484 122.269 119.800 -0.025 0.000 2.428 60 Q HA 0.323 4.663 4.340 0.000 0.000 0.276 60 Q C 0.448 176.437 176.000 -0.019 0.000 1.059 60 Q CA 0.428 56.218 55.803 -0.022 0.000 0.923 60 Q CB 0.105 28.829 28.738 -0.022 0.000 1.283 60 Q HN 0.414 nan 8.270 nan 0.000 0.447 61 T N -2.327 112.215 114.554 -0.019 0.000 2.906 61 T HA 0.600 4.950 4.350 0.000 0.000 0.295 61 T C 0.098 174.787 174.700 -0.018 0.000 1.061 61 T CA -0.954 61.135 62.100 -0.018 0.000 1.000 61 T CB 0.654 69.510 68.868 -0.020 0.000 1.103 61 T HN 0.474 nan 8.240 nan 0.000 0.486 62 L N 0.886 122.099 121.223 -0.017 0.000 2.640 62 L HA 0.244 4.584 4.340 0.000 0.000 0.230 62 L C 1.293 178.153 176.870 -0.016 0.000 1.123 62 L CA -0.123 54.706 54.840 -0.018 0.000 0.900 62 L CB -0.422 41.625 42.059 -0.020 0.000 1.146 62 L HN 0.653 nan 8.230 nan 0.000 0.484 63 D N 1.093 121.484 120.400 -0.016 0.000 2.154 63 D HA -0.302 4.338 4.640 0.000 0.000 0.190 63 D C 1.907 178.203 176.300 -0.007 0.000 1.003 63 D CA 1.593 55.584 54.000 -0.014 0.000 0.849 63 D CB 0.055 40.844 40.800 -0.018 0.000 0.942 63 D HN 0.348 nan 8.370 nan 0.000 0.446 64 E N -0.726 119.471 120.200 -0.004 0.000 2.338 64 E HA -0.073 4.277 4.350 0.000 0.000 0.197 64 E C 1.437 178.052 176.600 0.026 0.000 1.007 64 E CA 0.422 56.828 56.400 0.009 0.000 0.849 64 E CB 0.021 29.725 29.700 0.006 0.000 0.774 64 E HN 0.300 nan 8.360 nan 0.000 0.506 65 M N 0.624 120.228 119.600 0.007 0.000 2.495 65 M HA 0.053 4.533 4.480 0.000 0.000 0.237 65 M C 0.598 176.892 176.300 -0.010 0.000 1.131 65 M CA -0.192 55.105 55.300 -0.005 0.000 1.032 65 M CB 0.532 33.113 32.600 -0.032 0.000 1.513 65 M HN -0.019 nan 8.290 nan 0.000 0.488 66 S N -0.451 115.249 115.700 0.001 0.000 2.584 66 S HA 0.129 4.599 4.470 0.000 0.000 0.270 66 S C 1.234 175.841 174.600 0.012 0.000 1.346 66 S CA -0.853 57.341 58.200 -0.011 0.000 1.018 66 S CB 1.275 64.465 63.200 -0.016 0.000 0.899 66 S HN 0.088 nan 8.310 nan 0.000 0.542 67 V N 1.469 121.365 119.914 -0.030 0.000 2.407 67 V HA -0.142 3.978 4.120 0.000 0.000 0.248 67 V C 2.805 178.880 176.094 -0.031 0.000 1.055 67 V CA 2.407 64.681 62.300 -0.044 0.000 1.049 67 V CB -1.278 30.421 31.823 -0.207 0.000 0.662 67 V HN 1.021 nan 8.190 nan 0.000 0.455 68 E N 0.362 120.536 120.200 -0.043 0.000 2.085 68 E HA -0.223 4.127 4.350 0.000 0.000 0.194 68 E C 2.426 179.007 176.600 -0.033 0.000 0.994 68 E CA 1.802 58.177 56.400 -0.041 0.000 0.801 68 E CB -0.440 29.248 29.700 -0.021 0.000 0.743 68 E HN 0.519 nan 8.360 nan 0.000 0.453 69 S N -1.354 114.347 115.700 0.002 0.000 2.371 69 S HA -0.097 4.373 4.470 0.000 0.000 0.224 69 S C 1.806 176.426 174.600 0.034 0.000 1.029 69 S CA 0.839 59.045 58.200 0.011 0.000 0.978 69 S CB -0.572 62.644 63.200 0.027 0.000 0.833 69 S HN 0.419 nan 8.310 nan 0.000 0.466 70 F N 1.961 121.860 119.950 -0.086 0.000 2.134 70 F HA 0.180 4.707 4.527 0.000 0.000 0.299 70 F C 1.515 177.223 175.800 -0.153 0.000 1.097 70 F CA 1.391 59.340 58.000 -0.086 0.000 1.264 70 F CB -0.110 38.868 39.000 -0.037 0.000 1.001 70 F HN 0.210 nan 8.300 nan 0.000 0.479 71 L N -0.921 120.154 121.223 -0.246 0.000 2.640 71 L HA 0.279 4.619 4.340 0.000 0.000 0.230 71 L C 1.703 178.391 176.870 -0.303 0.000 1.123 71 L CA 0.403 54.954 54.840 -0.481 0.000 0.900 71 L CB -0.359 41.343 42.059 -0.596 0.000 1.146 71 L HN 0.152 nan 8.230 nan 0.000 0.484 72 G N 0.959 109.642 108.800 -0.195 0.000 3.562 72 G HA2 0.266 4.226 3.960 0.000 0.000 0.279 72 G HA3 0.266 4.226 3.960 0.000 0.000 0.279 72 G C 0.248 175.071 174.900 -0.128 0.000 1.314 72 G CA -0.264 44.748 45.100 -0.146 0.000 1.189 72 G HN 0.187 nan 8.290 nan 0.000 0.562 73 R N -0.067 120.350 120.500 -0.139 0.000 2.575 73 R HA 0.401 4.741 4.340 0.000 0.000 0.293 73 R C -0.494 175.761 176.300 -0.074 0.000 0.983 73 R CA -0.557 55.478 56.100 -0.108 0.000 0.887 73 R CB 1.821 32.053 30.300 -0.114 0.000 1.184 73 R HN 0.094 nan 8.270 nan 0.000 0.445 74 S N 1.041 116.705 115.700 -0.061 0.000 2.516 74 S HA 0.324 4.794 4.470 0.000 0.000 0.282 74 S C 0.111 174.761 174.600 0.085 0.000 1.286 74 S CA -0.112 58.087 58.200 -0.002 0.000 1.066 74 S CB 0.863 64.039 63.200 -0.041 0.000 0.884 74 S HN 0.701 nan 8.310 nan 0.000 0.491 75 G N 1.062 109.944 108.800 0.138 0.000 2.533 75 G HA2 0.465 4.425 3.960 0.000 0.000 0.304 75 G HA3 0.465 4.425 3.960 0.000 0.000 0.304 75 G C -0.710 174.202 174.900 0.021 0.000 1.263 75 G CA -0.585 44.589 45.100 0.124 0.000 0.964 75 G HN 0.797 nan 8.290 nan 0.000 0.479 76 C N 1.728 120.917 119.300 -0.184 0.000 2.637 76 C HA 0.482 4.942 4.460 0.000 0.000 0.418 76 C C 1.662 176.452 174.990 -0.333 0.000 1.319 76 C CA -0.164 58.473 59.018 -0.634 0.000 1.949 76 C CB -1.273 26.098 27.740 -0.617 0.000 2.639 76 C HN 0.632 nan 8.230 nan 0.000 0.594 77 I N 1.109 121.476 120.570 -0.339 0.000 4.439 77 I HA 0.460 4.630 4.170 0.000 0.000 0.331 77 I C -0.124 175.879 176.117 -0.191 0.000 1.345 77 I CA 0.025 61.221 61.300 -0.173 0.000 1.193 77 I CB -0.219 37.744 38.000 -0.061 0.000 1.221 77 I HN 0.729 nan 8.210 nan 0.000 0.429 78 H N 1.189 119.951 119.070 -0.512 0.000 3.081 78 H HA 0.449 5.005 4.556 0.000 0.000 0.322 78 H C -1.868 173.121 175.328 -0.565 0.000 1.266 78 H CA -0.625 55.003 56.048 -0.701 0.000 1.279 78 H CB 1.695 30.617 29.762 -1.401 0.000 1.954 78 H HN 0.198 nan 8.280 nan 0.000 0.530 79 E N 2.693 122.208 120.200 -1.141 0.000 2.402 79 E HA 0.286 4.636 4.350 0.000 0.000 0.244 79 E C -1.050 174.988 176.600 -0.935 0.000 0.945 79 E CA -0.699 55.227 56.400 -0.790 0.000 0.774 79 E CB 1.795 31.226 29.700 -0.448 0.000 1.296 79 E HN 0.401 nan 8.360 nan 0.000 0.414 80 S N 2.292 117.533 115.700 -0.764 0.000 2.545 80 S HA 0.343 4.814 4.470 0.000 0.000 0.275 80 S C -0.227 174.268 174.600 -0.174 0.000 1.299 80 S CA -0.456 57.518 58.200 -0.376 0.000 1.048 80 S CB 0.586 63.750 63.200 -0.059 0.000 0.938 80 S HN 0.256 nan 8.310 nan 0.000 0.496 81 V N 6.694 126.543 119.914 -0.108 0.000 2.487 81 V HA 0.488 4.608 4.120 0.000 0.000 0.298 81 V C -0.464 175.611 176.094 -0.032 0.000 1.028 81 V CA -0.655 61.606 62.300 -0.065 0.000 0.860 81 V CB 1.499 33.278 31.823 -0.073 0.000 0.991 81 V HN 0.814 nan 8.190 nan 0.000 0.427 82 L N 4.064 125.277 121.223 -0.018 0.000 2.366 82 L HA 0.520 4.860 4.340 0.000 0.000 0.266 82 L C -1.008 175.852 176.870 -0.017 0.000 1.010 82 L CA -0.235 54.590 54.840 -0.024 0.000 0.879 82 L CB 1.560 43.611 42.059 -0.014 0.000 1.228 82 L HN 0.583 nan 8.230 nan 0.000 0.439 83 D N 4.192 124.578 120.400 -0.023 0.000 2.441 83 D HA 0.271 4.911 4.640 0.000 0.000 0.231 83 D C -0.191 176.112 176.300 0.004 0.000 1.073 83 D CA -0.426 53.572 54.000 -0.004 0.000 0.850 83 D CB 1.215 42.010 40.800 -0.008 0.000 1.062 83 D HN 0.113 nan 8.370 nan 0.000 0.524 84 I N 5.343 125.934 120.570 0.035 0.000 2.406 84 I HA 0.027 4.197 4.170 0.000 0.000 0.293 84 I C 1.255 177.414 176.117 0.069 0.000 1.101 84 I CA 0.015 61.357 61.300 0.070 0.000 1.334 84 I CB 0.616 38.713 38.000 0.162 0.000 1.421 84 I HN 0.281 nan 8.210 nan 0.000 0.513 85 V N 5.464 125.411 119.914 0.055 0.000 2.743 85 V HA 0.021 4.141 4.120 0.000 0.000 0.237 85 V C 0.979 177.107 176.094 0.056 0.000 1.113 85 V CA 1.180 63.507 62.300 0.046 0.000 1.141 85 V CB -0.077 31.762 31.823 0.028 0.000 0.873 85 V HN 0.845 nan 8.190 nan 0.000 0.486 86 D N -2.770 117.667 120.400 0.061 0.000 2.475 86 D HA 0.097 4.737 4.640 0.000 0.000 0.306 86 D C 0.034 176.382 176.300 0.079 0.000 1.304 86 D CA -0.096 53.943 54.000 0.064 0.000 0.862 86 D CB -0.073 40.755 40.800 0.046 0.000 1.306 86 D HN 0.289 nan 8.370 nan 0.000 0.494 87 N N 0.225 118.980 118.700 0.091 0.000 2.594 87 N HA 0.073 4.813 4.740 0.000 0.000 0.280 87 N C -0.793 174.802 175.510 0.141 0.000 1.156 87 N CA -0.447 52.669 53.050 0.110 0.000 0.831 87 N CB 0.659 39.194 38.487 0.080 0.000 1.379 87 N HN -0.063 nan 8.380 nan 0.000 0.536 88 Y N 3.962 124.295 120.300 0.055 0.000 2.128 88 Y HA -0.090 4.460 4.550 0.000 0.000 0.284 88 Y C 1.682 177.640 175.900 0.096 0.000 1.154 88 Y CA 2.140 60.278 58.100 0.062 0.000 1.149 88 Y CB -0.010 38.477 38.460 0.045 0.000 0.976 88 Y HN 0.631 nan 8.280 nan 0.000 0.505 89 N N -0.387 118.432 118.700 0.198 0.000 2.205 89 N HA -0.200 4.540 4.740 0.000 0.000 0.186 89 N C 0.911 176.552 175.510 0.218 0.000 1.015 89 N CA 1.248 54.395 53.050 0.163 0.000 0.862 89 N CB -0.101 38.480 38.487 0.157 0.000 0.986 89 N HN 0.422 nan 8.380 nan 0.000 0.429 90 D N 0.268 120.764 120.400 0.159 0.000 2.301 90 D HA -0.022 4.618 4.640 0.000 0.000 0.206 90 D C 1.290 177.580 176.300 -0.017 0.000 0.979 90 D CA 0.813 54.899 54.000 0.143 0.000 0.874 90 D CB 0.054 40.901 40.800 0.077 0.000 0.968 90 D HN 0.277 nan 8.370 nan 0.000 0.510 91 Q N 0.046 119.820 119.800 -0.043 0.000 2.356 91 Q HA 0.072 4.412 4.340 0.000 0.000 0.205 91 Q C 1.391 177.290 176.000 -0.168 0.000 0.901 91 Q CA 0.095 55.831 55.803 -0.112 0.000 0.938 91 Q CB 0.563 29.265 28.738 -0.061 0.000 1.081 91 Q HN 0.101 nan 8.270 nan 0.000 0.517 92 S N -0.066 115.505 115.700 -0.215 0.000 2.631 92 S HA 0.180 4.650 4.470 0.000 0.000 0.217 92 S C 0.061 174.654 174.600 -0.013 0.000 0.958 92 S CA -0.539 57.476 58.200 -0.308 0.000 0.920 92 S CB -0.314 62.377 63.200 -0.848 0.000 0.776 92 S HN 0.337 nan 8.310 nan 0.000 0.517 93 F N -1.675 118.203 119.950 -0.121 0.000 2.668 93 F HA 0.867 5.394 4.527 0.000 0.000 0.309 93 F C -0.788 175.060 175.800 0.080 0.000 1.117 93 F CA -0.699 57.296 58.000 -0.008 0.000 0.951 93 F CB 1.338 40.387 39.000 0.081 0.000 1.323 93 F HN -0.031 nan 8.300 nan 0.000 0.451 94 T N 0.499 115.104 114.554 0.085 0.000 2.693 94 T HA 0.623 4.973 4.350 0.000 0.000 0.304 94 T C -2.198 172.619 174.700 0.196 0.000 1.471 94 T CA -0.668 61.418 62.100 -0.023 0.000 0.993 94 T CB 1.701 70.563 68.868 -0.010 0.000 1.554 94 T HN 1.176 nan 8.240 nan 0.000 0.496 95 K N 0.227 120.723 120.400 0.160 0.000 2.536 95 K HA 0.686 5.006 4.320 0.000 0.000 0.269 95 K C -2.193 174.563 176.600 0.259 0.000 0.965 95 K CA -1.048 55.363 56.287 0.207 0.000 0.860 95 K CB 2.057 34.639 32.500 0.136 0.000 1.423 95 K HN 0.556 nan 8.250 nan 0.000 0.438 96 W N 2.689 123.994 121.300 0.008 0.000 3.042 96 W HA 0.359 5.019 4.660 0.000 0.000 0.337 96 W C -1.499 174.964 176.519 -0.093 0.000 1.086 96 W CA -0.831 56.460 57.345 -0.090 0.000 1.236 96 W CB 1.579 30.872 29.460 -0.279 0.000 1.381 96 W HN 0.705 nan 8.180 nan 0.000 0.472 97 N N 6.666 125.034 118.700 -0.553 0.000 2.402 97 N HA 0.132 4.872 4.740 0.000 0.000 0.259 97 N C 0.057 174.816 175.510 -1.251 0.000 1.167 97 N CA -0.022 52.661 53.050 -0.612 0.000 0.949 97 N CB 0.331 38.625 38.487 -0.322 0.000 1.212 97 N HN 0.533 nan 8.380 nan 0.000 0.493 98 I N 3.232 123.076 120.570 -1.210 0.000 2.845 98 I HA -0.179 3.991 4.170 0.000 0.000 0.296 98 I C 0.412 176.029 176.117 -0.834 0.000 1.216 98 I CA 0.491 60.938 61.300 -1.423 0.000 1.438 98 I CB -0.014 37.591 38.000 -0.659 0.000 1.342 98 I HN 0.691 nan 8.210 nan 0.000 0.577 99 N N 4.625 122.907 118.700 -0.696 0.000 3.348 99 N HA 0.282 5.022 4.740 0.000 0.000 0.233 99 N C -1.167 174.236 175.510 -0.177 0.000 1.440 99 N CA -0.867 51.990 53.050 -0.321 0.000 0.887 99 N CB 0.698 39.026 38.487 -0.264 0.000 1.410 99 N HN 0.415 nan 8.380 nan 0.000 0.502 100 L N 0.315 121.383 121.223 -0.258 0.000 3.062 100 L HA 0.346 4.686 4.340 0.000 0.000 0.255 100 L C 0.634 177.345 176.870 -0.264 0.000 1.274 100 L CA -0.205 54.475 54.840 -0.265 0.000 1.047 100 L CB 0.086 41.877 42.059 -0.446 0.000 1.402 100 L HN 0.571 nan 8.230 nan 0.000 0.550 101 Q N -0.409 119.225 119.800 -0.276 0.000 2.352 101 Q HA 0.065 4.405 4.340 0.000 0.000 0.212 101 Q C 1.072 176.916 176.000 -0.259 0.000 0.888 101 Q CA 0.362 55.955 55.803 -0.350 0.000 0.934 101 Q CB 0.777 29.212 28.738 -0.505 0.000 1.093 101 Q HN 0.567 nan 8.270 nan 0.000 0.523 102 E N 0.027 120.156 120.200 -0.119 0.000 2.371 102 E HA 0.042 4.392 4.350 0.000 0.000 0.194 102 E C 0.128 176.683 176.600 -0.074 0.000 1.012 102 E CA 0.463 56.828 56.400 -0.058 0.000 0.860 102 E CB 0.374 30.107 29.700 0.054 0.000 0.811 102 E HN 0.129 nan 8.360 nan 0.000 0.502 103 M N -0.081 119.463 119.600 -0.094 0.000 2.125 103 M HA 0.333 4.813 4.480 0.000 0.000 0.321 103 M C 0.608 176.878 176.300 -0.050 0.000 0.983 103 M CA -0.548 54.709 55.300 -0.071 0.000 0.934 103 M CB 1.119 33.666 32.600 -0.089 0.000 1.542 103 M HN -0.080 nan 8.290 nan 0.000 0.424 104 A N 3.391 126.224 122.820 0.022 0.000 1.917 104 A HA -0.204 4.116 4.320 0.000 0.000 0.219 104 A C 1.878 179.543 177.584 0.135 0.000 1.182 104 A CA 1.759 53.887 52.037 0.151 0.000 0.633 104 A CB -0.373 18.764 19.000 0.229 0.000 0.819 104 A HN 0.874 nan 8.150 nan 0.000 0.448 105 Q N -0.622 119.216 119.800 0.063 0.000 2.045 105 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 105 Q C 2.241 178.266 176.000 0.041 0.000 0.991 105 Q CA 1.967 57.797 55.803 0.044 0.000 0.851 105 Q CB -0.510 28.234 28.738 0.009 0.000 0.911 105 Q HN 0.969 nan 8.270 nan 0.000 0.418 106 I N -1.780 118.815 120.570 0.042 0.000 2.716 106 I HA -0.098 4.072 4.170 0.000 0.000 0.259 106 I C 2.503 178.739 176.117 0.198 0.000 1.172 106 I CA 0.854 62.214 61.300 0.099 0.000 1.478 106 I CB -0.203 37.884 38.000 0.145 0.000 1.104 106 I HN -0.004 nan 8.210 nan 0.000 0.439 107 R N 1.620 122.174 120.500 0.090 0.000 2.091 107 R HA -0.208 4.132 4.340 0.000 0.000 0.238 107 R C 2.633 179.040 176.300 0.179 0.000 1.136 107 R CA 1.850 57.973 56.100 0.038 0.000 0.959 107 R CB -0.374 29.775 30.300 -0.252 0.000 0.856 107 R HN 0.385 nan 8.270 nan 0.000 0.437 108 R N 0.543 121.194 120.500 0.252 0.000 2.096 108 R HA -0.112 4.228 4.340 0.000 0.000 0.235 108 R C 1.989 178.427 176.300 0.230 0.000 1.127 108 R CA 1.754 58.039 56.100 0.308 0.000 0.968 108 R CB 0.037 30.489 30.300 0.254 0.000 0.861 108 R HN 0.210 nan 8.270 nan 0.000 0.440 109 K N -0.503 119.984 120.400 0.146 0.000 2.026 109 K HA -0.141 4.180 4.320 0.000 0.000 0.208 109 K C 1.985 178.695 176.600 0.183 0.000 1.048 109 K CA 1.629 57.962 56.287 0.077 0.000 0.929 109 K CB -0.247 32.044 32.500 -0.348 0.000 0.713 109 K HN 0.158 nan 8.250 nan 0.000 0.439 110 F N 1.919 121.990 119.950 0.201 0.000 2.216 110 F HA -0.110 4.417 4.527 0.000 0.000 0.300 110 F C 1.750 177.776 175.800 0.376 0.000 1.085 110 F CA 1.156 59.339 58.000 0.306 0.000 1.326 110 F CB -0.092 39.005 39.000 0.162 0.000 1.027 110 F HN 0.064 nan 8.300 nan 0.000 0.497 111 E N -0.214 120.250 120.200 0.440 0.000 2.438 111 E HA -0.048 4.302 4.350 0.000 0.000 0.192 111 E C 1.420 178.249 176.600 0.381 0.000 1.110 111 E CA 0.075 56.753 56.400 0.464 0.000 0.893 111 E CB -0.300 29.650 29.700 0.417 0.000 0.990 111 E HN 0.509 nan 8.360 nan 0.000 0.490 112 M N 0.073 119.754 119.600 0.136 0.000 2.494 112 M HA 0.174 4.654 4.480 0.000 0.000 0.232 112 M C -0.551 175.327 176.300 -0.702 0.000 1.137 112 M CA 0.454 55.580 55.300 -0.290 0.000 1.012 112 M CB 0.357 32.695 32.600 -0.436 0.000 1.567 112 M HN -0.017 nan 8.290 nan 0.000 0.486 113 F N -2.217 117.892 119.950 0.265 0.000 2.613 113 F HA 0.313 4.840 4.527 0.000 0.000 0.314 113 F C 1.175 177.150 175.800 0.291 0.000 1.075 113 F CA -0.864 57.281 58.000 0.243 0.000 0.945 113 F CB 1.313 40.475 39.000 0.269 0.000 1.310 113 F HN -0.313 nan 8.300 nan 0.000 0.467 114 T N -0.749 114.007 114.554 0.338 0.000 2.939 114 T HA 0.061 4.412 4.350 0.000 0.000 0.254 114 T C -0.569 174.071 174.700 -0.099 0.000 1.041 114 T CA 1.199 63.327 62.100 0.048 0.000 1.142 114 T CB -0.106 68.564 68.868 -0.331 0.000 0.874 114 T HN 0.352 nan 8.240 nan 0.000 0.452 115 Y N -0.191 120.389 120.300 0.467 0.000 2.512 115 Y HA 0.688 5.238 4.550 0.000 0.000 0.348 115 Y C -0.308 175.940 175.900 0.580 0.000 0.990 115 Y CA -1.578 56.754 58.100 0.387 0.000 1.033 115 Y CB 1.883 40.422 38.460 0.131 0.000 1.259 115 Y HN 0.046 nan 8.280 nan 0.000 0.461 116 A N 2.464 125.698 122.820 0.690 0.000 2.547 116 A HA 0.801 5.121 4.320 0.000 0.000 0.297 116 A C -1.657 176.200 177.584 0.455 0.000 1.056 116 A CA -0.863 51.563 52.037 0.648 0.000 0.688 116 A CB 2.023 21.481 19.000 0.763 0.000 1.282 116 A HN 0.788 nan 8.150 nan 0.000 0.400 117 R N 1.514 122.188 120.500 0.290 0.000 2.513 117 R HA 0.773 5.113 4.340 0.000 0.000 0.301 117 R C -1.657 174.625 176.300 -0.031 0.000 0.968 117 R CA -0.430 55.471 56.100 -0.332 0.000 0.872 117 R CB 0.948 30.990 30.300 -0.431 0.000 1.177 117 R HN 1.110 nan 8.270 nan 0.000 0.444 118 F N -0.166 119.805 119.950 0.035 0.000 2.741 118 F HA 0.461 4.988 4.527 0.000 0.000 0.311 118 F C -1.560 174.433 175.800 0.322 0.000 1.149 118 F CA -1.358 56.755 58.000 0.188 0.000 0.930 118 F CB 0.864 40.021 39.000 0.261 0.000 1.312 118 F HN 0.229 nan 8.300 nan 0.000 0.450 119 D N 0.862 121.557 120.400 0.493 0.000 2.332 119 D HA 0.598 5.238 4.640 0.000 0.000 0.252 119 D C -0.867 175.678 176.300 0.409 0.000 1.050 119 D CA -0.208 54.022 54.000 0.384 0.000 0.970 119 D CB 2.031 43.001 40.800 0.283 0.000 1.141 119 D HN 0.576 nan 8.370 nan 0.000 0.485 120 S N 0.023 115.895 115.700 0.286 0.000 2.536 120 S HA 0.330 4.801 4.470 0.000 0.000 0.298 120 S C -0.503 174.057 174.600 -0.068 0.000 1.083 120 S CA -0.834 57.433 58.200 0.112 0.000 0.995 120 S CB 2.317 65.691 63.200 0.291 0.000 1.058 120 S HN 0.395 nan 8.310 nan 0.000 0.488 121 E N 2.070 122.115 120.200 -0.259 0.000 2.155 121 E HA 0.422 4.772 4.350 0.000 0.000 0.264 121 E C -1.527 174.869 176.600 -0.339 0.000 0.886 121 E CA -0.576 55.678 56.400 -0.245 0.000 0.752 121 E CB 0.654 30.234 29.700 -0.201 0.000 1.133 121 E HN 0.368 nan 8.360 nan 0.000 0.414 122 I N 3.314 123.594 120.570 -0.483 0.000 2.359 122 I HA 0.230 4.400 4.170 0.000 0.000 0.294 122 I C -0.137 175.673 176.117 -0.512 0.000 0.987 122 I CA -0.056 60.927 61.300 -0.528 0.000 1.225 122 I CB 2.005 39.532 38.000 -0.788 0.000 1.366 122 I HN 0.365 nan 8.210 nan 0.000 0.466 123 T N 7.304 121.703 114.554 -0.259 0.000 2.848 123 T HA 0.622 4.972 4.350 0.000 0.000 0.285 123 T C -0.320 174.312 174.700 -0.113 0.000 0.995 123 T CA -0.633 61.357 62.100 -0.183 0.000 0.970 123 T CB 1.202 69.971 68.868 -0.166 0.000 0.976 123 T HN 0.318 nan 8.240 nan 0.000 0.441 124 M N 2.691 122.205 119.600 -0.143 0.000 2.294 124 M HA 0.511 4.991 4.480 0.000 0.000 0.335 124 M C -0.876 175.312 176.300 -0.187 0.000 1.079 124 M CA -0.984 54.206 55.300 -0.183 0.000 0.982 124 M CB 2.149 34.534 32.600 -0.359 0.000 1.651 124 M HN 0.226 nan 8.290 nan 0.000 0.437 125 V N 4.714 124.528 119.914 -0.167 0.000 2.257 125 V HA 0.370 4.490 4.120 0.000 0.000 0.269 125 V C -2.448 173.572 176.094 -0.123 0.000 1.040 125 V CA -1.493 60.689 62.300 -0.196 0.000 0.813 125 V CB 0.651 32.284 31.823 -0.316 0.000 1.065 125 V HN 0.623 nan 8.190 nan 0.000 0.457 126 P HA 0.471 nan 4.420 nan 0.000 0.288 126 P C -0.740 176.541 177.300 -0.032 0.000 1.267 126 P CA -0.337 62.627 63.100 -0.227 0.000 0.815 126 P CB 1.334 32.641 31.700 -0.655 0.000 0.989 127 S N 0.784 116.511 115.700 0.046 0.000 2.672 127 S HA 0.485 4.955 4.470 0.000 0.000 0.291 127 S C -0.727 173.936 174.600 0.106 0.000 1.145 127 S CA -0.767 57.499 58.200 0.110 0.000 1.013 127 S CB 0.537 63.785 63.200 0.079 0.000 1.017 127 S HN 0.076 nan 8.310 nan 0.000 0.487 128 V N 2.758 122.751 119.914 0.132 0.000 2.348 128 V HA 0.697 4.817 4.120 0.000 0.000 0.270 128 V C 0.611 176.736 176.094 0.051 0.000 1.037 128 V CA -0.459 61.895 62.300 0.089 0.000 0.872 128 V CB 0.634 32.499 31.823 0.070 0.000 1.002 128 V HN 1.119 nan 8.190 nan 0.000 0.464 129 A N 4.461 127.306 122.820 0.042 0.000 2.289 129 A HA 0.770 5.090 4.320 0.000 0.000 0.298 129 A C 0.551 178.150 177.584 0.026 0.000 1.208 129 A CA -0.254 51.799 52.037 0.028 0.000 0.845 129 A CB 0.683 19.695 19.000 0.020 0.000 1.125 129 A HN 1.222 nan 8.150 nan 0.000 0.517 130 A N 3.102 125.931 122.820 0.015 0.000 2.415 130 A HA 0.390 4.710 4.320 0.000 0.000 0.309 130 A C 0.894 178.475 177.584 -0.005 0.000 1.356 130 A CA -0.397 51.649 52.037 0.014 0.000 0.998 130 A CB -0.139 18.860 19.000 -0.001 0.000 1.145 130 A HN 0.893 nan 8.150 nan 0.000 0.545 131 K N 0.872 121.276 120.400 0.005 0.000 2.228 131 K HA -0.039 4.281 4.320 0.000 0.000 0.202 131 K C 0.084 176.658 176.600 -0.044 0.000 1.051 131 K CA 1.238 57.520 56.287 -0.009 0.000 0.960 131 K CB 0.289 32.796 32.500 0.012 0.000 0.743 131 K HN 0.617 nan 8.250 nan 0.000 0.458 132 D N -1.742 118.610 120.400 -0.080 0.000 2.441 132 D HA 0.134 4.774 4.640 0.000 0.000 0.210 132 D C 1.055 177.136 176.300 -0.365 0.000 1.102 132 D CA 0.665 54.536 54.000 -0.215 0.000 0.840 132 D CB 1.613 42.256 40.800 -0.260 0.000 0.990 132 D HN 0.328 nan 8.370 nan 0.000 0.505 133 G N -0.045 108.627 108.800 -0.215 0.000 3.532 133 G HA2 -0.153 3.807 3.960 0.000 0.000 0.196 133 G HA3 -0.153 3.807 3.960 0.000 0.000 0.196 133 G C -0.176 174.651 174.900 -0.123 0.000 2.074 133 G CA -0.639 44.332 45.100 -0.214 0.000 1.323 133 G HN 0.329 nan 8.290 nan 0.000 0.439 134 H N 0.230 119.410 119.070 0.183 0.000 2.615 134 H HA 0.784 5.340 4.556 0.000 0.000 0.346 134 H C 1.406 176.824 175.328 0.151 0.000 1.200 134 H CA -0.089 56.081 56.048 0.203 0.000 1.264 134 H CB 1.496 31.408 29.762 0.250 0.000 1.699 134 H HN 0.496 nan 8.280 nan 0.000 0.567 135 I N -3.796 116.903 120.570 0.217 0.000 4.774 135 I HA 0.485 4.655 4.170 0.000 0.000 0.330 135 I C 1.123 177.276 176.117 0.060 0.000 1.287 135 I CA 0.272 61.614 61.300 0.070 0.000 1.311 135 I CB 0.321 38.277 38.000 -0.073 0.000 1.315 135 I HN 0.800 nan 8.210 nan 0.000 0.459 136 G N 2.757 111.620 108.800 0.105 0.000 2.574 136 G HA2 -0.355 3.605 3.960 0.000 0.000 0.286 136 G HA3 -0.355 3.605 3.960 0.000 0.000 0.286 136 G C -0.154 174.842 174.900 0.159 0.000 1.212 136 G CA 0.664 45.820 45.100 0.093 0.000 0.979 136 G HN 0.823 nan 8.290 nan 0.000 0.557 137 H N 0.505 119.598 119.070 0.039 0.000 2.725 137 H HA 0.495 5.051 4.556 0.000 0.000 0.283 137 H C -0.291 175.073 175.328 0.059 0.000 1.110 137 H CA -1.090 55.001 56.048 0.072 0.000 1.289 137 H CB 0.003 29.782 29.762 0.029 0.000 1.400 137 H HN 0.299 nan 8.280 nan 0.000 0.493 138 I N 6.261 126.785 120.570 -0.077 0.000 2.352 138 I HA 0.088 4.258 4.170 0.000 0.000 0.290 138 I C 0.041 176.018 176.117 -0.234 0.000 1.036 138 I CA -0.393 60.843 61.300 -0.106 0.000 1.336 138 I CB 1.191 39.204 38.000 0.021 0.000 1.407 138 I HN 0.321 nan 8.210 nan 0.000 0.497 139 V N 7.526 127.319 119.914 -0.202 0.000 2.487 139 V HA 0.479 4.599 4.120 0.000 0.000 0.298 139 V C 0.180 176.284 176.094 0.017 0.000 1.028 139 V CA -0.684 61.533 62.300 -0.139 0.000 0.860 139 V CB 2.049 33.770 31.823 -0.171 0.000 0.991 139 V HN 0.565 nan 8.190 nan 0.000 0.427 140 M N 3.933 123.610 119.600 0.128 0.000 2.537 140 M HA 0.568 5.048 4.480 0.000 0.000 0.324 140 M C -0.542 175.631 176.300 -0.212 0.000 1.187 140 M CA -0.422 54.855 55.300 -0.038 0.000 0.993 140 M CB 1.694 34.314 32.600 0.033 0.000 1.666 140 M HN 0.752 nan 8.290 nan 0.000 0.461 141 Q N 1.719 121.201 119.800 -0.529 0.000 2.292 141 Q HA 0.469 4.809 4.340 0.000 0.000 0.270 141 Q C -2.209 173.413 176.000 -0.630 0.000 1.024 141 Q CA -0.381 55.017 55.803 -0.674 0.000 0.768 141 Q CB 1.732 30.094 28.738 -0.627 0.000 1.250 141 Q HN 0.623 nan 8.270 nan 0.000 0.447 142 Y N 3.118 123.354 120.300 -0.107 0.000 2.328 142 Y HA 0.461 5.011 4.550 0.000 0.000 0.337 142 Y C -0.127 175.796 175.900 0.038 0.000 0.966 142 Y CA -0.661 57.474 58.100 0.058 0.000 1.136 142 Y CB 1.764 40.289 38.460 0.108 0.000 1.170 142 Y HN 0.575 nan 8.280 nan 0.000 0.470 143 M N 4.875 124.626 119.600 0.251 0.000 2.321 143 M HA 0.404 4.884 4.480 0.000 0.000 0.315 143 M C -1.848 174.569 176.300 0.196 0.000 1.052 143 M CA -0.868 54.531 55.300 0.164 0.000 0.936 143 M CB 1.647 34.324 32.600 0.129 0.000 1.639 143 M HN 0.823 nan 8.290 nan 0.000 0.433 144 Y N 5.277 125.579 120.300 0.003 0.000 2.383 144 Y HA 0.534 5.085 4.550 0.000 0.000 0.344 144 Y C -1.334 174.536 175.900 -0.049 0.000 0.986 144 Y CA -0.897 57.198 58.100 -0.008 0.000 1.175 144 Y CB 0.874 39.320 38.460 -0.025 0.000 1.152 144 Y HN 0.444 nan 8.280 nan 0.000 0.511 145 V N 9.587 129.328 119.914 -0.288 0.000 2.277 145 V HA 0.263 4.383 4.120 0.000 0.000 0.269 145 V C -2.191 173.547 176.094 -0.593 0.000 1.036 145 V CA -2.070 59.986 62.300 -0.406 0.000 0.821 145 V CB 0.610 32.287 31.823 -0.243 0.000 1.052 145 V HN 0.750 nan 8.190 nan 0.000 0.462 146 P HA 0.156 nan 4.420 nan 0.000 0.269 146 P C -2.476 174.641 177.300 -0.305 0.000 1.215 146 P CA -1.159 61.580 63.100 -0.602 0.000 0.780 146 P CB -0.160 31.255 31.700 -0.475 0.000 0.898 147 P HA -0.045 nan 4.420 nan 0.000 0.261 147 P C 0.888 178.107 177.300 -0.135 0.000 1.183 147 P CA 1.231 64.242 63.100 -0.149 0.000 0.761 147 P CB 0.013 31.642 31.700 -0.119 0.000 0.785 148 G N 2.053 110.779 108.800 -0.123 0.000 2.339 148 G HA2 -0.142 3.818 3.960 0.000 0.000 0.209 148 G HA3 -0.142 3.818 3.960 0.000 0.000 0.209 148 G C 0.364 175.199 174.900 -0.107 0.000 1.015 148 G CA 0.053 45.092 45.100 -0.102 0.000 0.635 148 G HN 0.853 nan 8.290 nan 0.000 0.499 149 A N 2.227 124.962 122.820 -0.143 0.000 2.386 149 A HA 0.631 4.951 4.320 0.000 0.000 0.248 149 A C -1.257 176.235 177.584 -0.153 0.000 1.082 149 A CA -0.144 51.802 52.037 -0.152 0.000 0.789 149 A CB -0.082 18.797 19.000 -0.201 0.000 1.025 149 A HN 0.418 nan 8.150 nan 0.000 0.490 150 P HA 0.206 nan 4.420 nan 0.000 0.271 150 P C -0.829 176.327 177.300 -0.239 0.000 1.220 150 P CA 0.408 63.413 63.100 -0.159 0.000 0.768 150 P CB 0.420 32.037 31.700 -0.139 0.000 0.848 151 I N 6.086 126.544 120.570 -0.186 0.000 2.342 151 I HA 0.200 4.370 4.170 0.000 0.000 0.291 151 I C -1.594 174.386 176.117 -0.229 0.000 1.010 151 I CA -2.488 58.688 61.300 -0.208 0.000 1.308 151 I CB 1.358 39.290 38.000 -0.114 0.000 1.400 151 I HN 0.199 nan 8.210 nan 0.000 0.488 152 P HA 0.037 nan 4.420 nan 0.000 0.268 152 P C 0.321 177.584 177.300 -0.061 0.000 1.204 152 P CA -0.016 62.836 63.100 -0.413 0.000 0.768 152 P CB 0.740 31.802 31.700 -1.064 0.000 0.842 153 T N -1.877 112.671 114.554 -0.009 0.000 3.044 153 T HA 0.207 4.558 4.350 0.000 0.000 0.260 153 T C 0.569 175.356 174.700 0.145 0.000 1.019 153 T CA 0.055 62.250 62.100 0.159 0.000 0.921 153 T CB -0.330 68.605 68.868 0.112 0.000 1.053 153 T HN 0.619 nan 8.240 nan 0.000 0.533 154 T N -0.678 113.755 114.554 -0.201 0.000 2.821 154 T HA 0.454 4.804 4.350 0.000 0.000 0.306 154 T C 0.683 174.978 174.700 -0.675 0.000 1.313 154 T CA -1.080 60.800 62.100 -0.367 0.000 1.012 154 T CB 1.995 70.830 68.868 -0.056 0.000 1.298 154 T HN 0.173 nan 8.240 nan 0.000 0.502 155 R N 0.129 120.257 120.500 -0.621 0.000 2.280 155 R HA 0.105 4.445 4.340 0.000 0.000 0.207 155 R C 0.024 176.198 176.300 -0.210 0.000 1.043 155 R CA 1.033 56.849 56.100 -0.472 0.000 1.006 155 R CB -0.285 29.850 30.300 -0.275 0.000 0.885 155 R HN 0.527 nan 8.270 nan 0.000 0.467 156 D N 0.844 121.236 120.400 -0.014 0.000 2.501 156 D HA 0.042 4.682 4.640 0.000 0.000 0.224 156 D C -0.570 175.857 176.300 0.212 0.000 1.202 156 D CA -0.180 53.877 54.000 0.094 0.000 0.829 156 D CB 0.106 40.936 40.800 0.050 0.000 1.023 156 D HN 0.235 nan 8.370 nan 0.000 0.499 157 D N 0.808 121.368 120.400 0.267 0.000 2.478 157 D HA -0.133 4.507 4.640 0.000 0.000 0.234 157 D C 1.369 177.767 176.300 0.162 0.000 1.154 157 D CA -0.015 54.070 54.000 0.142 0.000 0.874 157 D CB 0.976 41.721 40.800 -0.090 0.000 1.198 157 D HN 0.235 nan 8.370 nan 0.000 0.455 158 Y N 2.161 122.466 120.300 0.009 0.000 2.403 158 Y HA -0.036 4.514 4.550 0.000 0.000 0.291 158 Y C 1.859 177.748 175.900 -0.020 0.000 1.143 158 Y CA 1.011 59.121 58.100 0.017 0.000 1.257 158 Y CB -0.312 38.146 38.460 -0.003 0.000 0.984 158 Y HN 0.332 nan 8.280 nan 0.000 0.550 159 A N 0.580 122.872 122.820 -0.881 0.000 2.076 159 A HA -0.159 4.161 4.320 0.000 0.000 0.220 159 A C 1.597 178.905 177.584 -0.460 0.000 1.160 159 A CA 1.297 52.820 52.037 -0.856 0.000 0.653 159 A CB -1.510 16.974 19.000 -0.859 0.000 0.801 159 A HN 0.808 nan 8.150 nan 0.000 0.455 160 W N 0.029 121.226 121.300 -0.171 0.000 2.699 160 W HA -0.041 4.619 4.660 0.000 0.000 0.249 160 W C 2.254 178.771 176.519 -0.004 0.000 1.280 160 W CA 0.726 58.028 57.345 -0.072 0.000 1.345 160 W CB -0.106 29.327 29.460 -0.046 0.000 1.128 160 W HN 0.455 nan 8.180 nan 0.000 0.642 161 Q N 0.031 119.923 119.800 0.154 0.000 2.226 161 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 161 Q C 1.478 177.553 176.000 0.125 0.000 0.975 161 Q CA 1.388 57.274 55.803 0.139 0.000 0.866 161 Q CB -0.383 28.414 28.738 0.099 0.000 0.915 161 Q HN 0.058 nan 8.270 nan 0.000 0.440 162 S N -0.753 114.985 115.700 0.062 0.000 3.682 162 S HA -0.184 4.286 4.470 0.000 0.000 0.354 162 S C 0.917 175.546 174.600 0.049 0.000 1.034 162 S CA 0.203 58.434 58.200 0.051 0.000 1.084 162 S CB -1.389 61.894 63.200 0.137 0.000 0.903 162 S HN 0.741 nan 8.310 nan 0.000 0.470 163 G N -0.191 108.624 108.800 0.025 0.000 2.462 163 G HA2 -0.078 3.882 3.960 0.000 0.000 0.220 163 G HA3 -0.078 3.882 3.960 0.000 0.000 0.220 163 G C 1.069 175.982 174.900 0.020 0.000 1.121 163 G CA 1.603 46.722 45.100 0.032 0.000 0.758 163 G HN 0.696 nan 8.290 nan 0.000 0.559 164 T N -1.051 113.503 114.554 -0.001 0.000 3.010 164 T HA 0.127 4.477 4.350 0.000 0.000 0.253 164 T C 0.798 175.488 174.700 -0.016 0.000 0.939 164 T CA -0.575 61.522 62.100 -0.007 0.000 0.910 164 T CB 0.295 69.151 68.868 -0.020 0.000 1.226 164 T HN 0.243 nan 8.240 nan 0.000 0.508 165 N N 1.441 120.118 118.700 -0.038 0.000 2.371 165 N HA 0.482 5.222 4.740 0.000 0.000 0.243 165 N C -0.321 175.192 175.510 0.006 0.000 1.287 165 N CA -0.361 52.660 53.050 -0.049 0.000 0.911 165 N CB 0.521 38.950 38.487 -0.096 0.000 1.142 165 N HN 0.291 nan 8.380 nan 0.000 0.451 166 A N 0.851 123.687 122.820 0.027 0.000 2.289 166 A HA 0.441 4.761 4.320 0.000 0.000 0.298 166 A C -0.402 177.192 177.584 0.017 0.000 1.208 166 A CA -0.220 51.832 52.037 0.025 0.000 0.845 166 A CB 0.502 19.503 19.000 0.001 0.000 1.125 166 A HN 0.476 nan 8.150 nan 0.000 0.517 167 S N 0.538 116.253 115.700 0.026 0.000 2.542 167 S HA 0.642 5.112 4.470 0.000 0.000 0.293 167 S C -0.786 173.808 174.600 -0.010 0.000 1.089 167 S CA -0.465 57.725 58.200 -0.018 0.000 0.961 167 S CB 1.793 64.970 63.200 -0.039 0.000 1.062 167 S HN 0.621 nan 8.310 nan 0.000 0.483 168 V N 3.319 123.207 119.914 -0.043 0.000 2.487 168 V HA 0.528 4.649 4.120 0.000 0.000 0.298 168 V C -1.334 174.793 176.094 0.054 0.000 1.028 168 V CA -0.567 61.806 62.300 0.122 0.000 0.860 168 V CB 1.006 32.974 31.823 0.241 0.000 0.991 168 V HN 0.786 nan 8.190 nan 0.000 0.427 169 F N 3.584 123.677 119.950 0.239 0.000 2.420 169 F HA 0.561 5.088 4.527 0.000 0.000 0.342 169 F C -0.260 175.729 175.800 0.315 0.000 1.113 169 F CA -0.333 57.795 58.000 0.213 0.000 1.059 169 F CB 1.450 40.516 39.000 0.111 0.000 1.128 169 F HN 0.591 nan 8.300 nan 0.000 0.475 170 W N 5.114 126.579 121.300 0.275 0.000 2.702 170 W HA 0.526 5.186 4.660 0.000 0.000 0.331 170 W C -1.422 175.197 176.519 0.166 0.000 1.049 170 W CA -0.857 56.631 57.345 0.239 0.000 1.230 170 W CB 1.350 30.998 29.460 0.314 0.000 1.408 170 W HN 0.457 nan 8.180 nan 0.000 0.492 171 Q N 5.065 124.407 119.800 -0.763 0.000 2.322 171 Q HA 0.144 4.485 4.340 0.000 0.000 0.265 171 Q C -0.033 175.091 176.000 -1.459 0.000 0.985 171 Q CA -0.733 54.598 55.803 -0.786 0.000 0.849 171 Q CB 0.952 29.483 28.738 -0.346 0.000 1.274 171 Q HN 0.656 nan 8.270 nan 0.000 0.449 172 H N 3.202 121.522 119.070 -1.250 0.000 3.034 172 H HA 0.052 4.608 4.556 0.000 0.000 0.324 172 H C 0.598 175.665 175.328 -0.435 0.000 1.015 172 H CA 1.982 57.458 56.048 -0.955 0.000 1.429 172 H CB 0.475 30.049 29.762 -0.312 0.000 1.429 172 H HN 0.975 nan 8.280 nan 0.000 0.585 173 G N 4.017 112.498 108.800 -0.532 0.000 2.232 173 G HA2 -0.210 3.750 3.960 0.000 0.000 0.226 173 G HA3 -0.210 3.750 3.960 0.000 0.000 0.226 173 G C 0.127 174.885 174.900 -0.237 0.000 0.996 173 G CA 0.038 44.882 45.100 -0.427 0.000 0.626 173 G HN 0.659 nan 8.290 nan 0.000 0.509 174 Q N 0.838 120.481 119.800 -0.261 0.000 2.212 174 Q HA 0.518 4.858 4.340 0.000 0.000 0.238 174 Q C -2.215 173.825 176.000 0.067 0.000 0.955 174 Q CA -1.570 54.164 55.803 -0.114 0.000 0.906 174 Q CB 0.627 29.265 28.738 -0.165 0.000 1.215 174 Q HN 0.215 nan 8.270 nan 0.000 0.478 175 P HA -0.021 nan 4.420 nan 0.000 0.269 175 P C -0.669 176.700 177.300 0.115 0.000 1.217 175 P CA 0.109 63.192 63.100 -0.030 0.000 0.783 175 P CB 0.227 31.951 31.700 0.040 0.000 0.898 176 F N 1.810 121.865 119.950 0.175 0.000 2.578 176 F HA 0.129 4.656 4.527 0.000 0.000 0.376 176 F C -1.154 174.675 175.800 0.048 0.000 1.085 176 F CA -1.363 56.650 58.000 0.022 0.000 1.260 176 F CB -1.015 37.939 39.000 -0.076 0.000 1.095 176 F HN 0.215 nan 8.300 nan 0.000 0.573 177 P HA 0.227 nan 4.420 nan 0.000 0.272 177 P C -0.821 176.555 177.300 0.127 0.000 1.223 177 P CA -0.454 62.775 63.100 0.214 0.000 0.784 177 P CB 1.369 33.211 31.700 0.237 0.000 0.923 178 R N 2.062 122.661 120.500 0.164 0.000 2.629 178 R HA 0.611 4.951 4.340 0.000 0.000 0.266 178 R C -1.625 174.761 176.300 0.143 0.000 1.051 178 R CA -0.619 55.489 56.100 0.013 0.000 0.895 178 R CB 1.178 31.477 30.300 -0.003 0.000 1.246 178 R HN 0.507 nan 8.270 nan 0.000 0.459 179 F N -1.008 118.968 119.950 0.043 0.000 2.741 179 F HA 0.630 5.157 4.527 0.000 0.000 0.311 179 F C -1.554 174.268 175.800 0.036 0.000 1.149 179 F CA -0.946 57.084 58.000 0.051 0.000 0.930 179 F CB 1.406 40.444 39.000 0.063 0.000 1.312 179 F HN 0.283 nan 8.300 nan 0.000 0.450 180 S N 1.250 117.121 115.700 0.286 0.000 2.593 180 S HA 0.861 5.331 4.470 0.000 0.000 0.297 180 S C -0.993 173.778 174.600 0.284 0.000 1.112 180 S CA -0.742 57.569 58.200 0.185 0.000 1.043 180 S CB 1.568 64.857 63.200 0.147 0.000 1.054 180 S HN 0.598 nan 8.310 nan 0.000 0.516 181 L N 3.217 124.567 121.223 0.211 0.000 2.408 181 L HA 0.544 4.885 4.340 0.000 0.000 0.268 181 L C -2.352 174.635 176.870 0.195 0.000 0.986 181 L CA -2.092 52.870 54.840 0.204 0.000 0.820 181 L CB 2.617 44.786 42.059 0.183 0.000 1.303 181 L HN 0.416 nan 8.230 nan 0.000 0.411 182 P HA 0.093 nan 4.420 nan 0.000 0.278 182 P C -0.628 176.794 177.300 0.203 0.000 1.266 182 P CA -0.568 62.649 63.100 0.195 0.000 0.807 182 P CB 0.766 32.556 31.700 0.149 0.000 1.094 183 F N 1.524 121.507 119.950 0.056 0.000 2.569 183 F HA -0.019 4.508 4.527 0.000 0.000 0.395 183 F C 0.768 176.542 175.800 -0.044 0.000 1.028 183 F CA 0.225 58.184 58.000 -0.067 0.000 1.158 183 F CB -0.353 38.544 39.000 -0.171 0.000 1.023 183 F HN 0.113 nan 8.300 nan 0.000 0.547 184 L N 4.152 125.076 121.223 -0.499 0.000 2.585 184 L HA 0.114 4.454 4.340 0.000 0.000 0.226 184 L C 1.355 177.924 176.870 -0.501 0.000 1.113 184 L CA 0.018 54.642 54.840 -0.359 0.000 0.876 184 L CB -0.547 41.486 42.059 -0.044 0.000 1.072 184 L HN 0.583 nan 8.230 nan 0.000 0.468 185 S N 0.814 115.900 115.700 -1.023 0.000 2.576 185 S HA 0.119 4.590 4.470 0.000 0.000 0.272 185 S C 1.322 175.696 174.600 -0.376 0.000 1.352 185 S CA -0.448 57.410 58.200 -0.570 0.000 1.021 185 S CB 0.642 63.516 63.200 -0.543 0.000 0.887 185 S HN 0.341 nan 8.310 nan 0.000 0.542 186 I N 0.556 121.030 120.570 -0.162 0.000 3.793 186 I HA 0.415 4.585 4.170 0.000 0.000 0.315 186 I C 0.652 176.742 176.117 -0.046 0.000 1.275 186 I CA -0.336 60.908 61.300 -0.094 0.000 1.214 186 I CB -0.461 37.504 38.000 -0.059 0.000 1.018 186 I HN 0.402 nan 8.210 nan 0.000 0.439 187 A N 0.793 123.596 122.820 -0.027 0.000 2.352 187 A HA 0.630 4.950 4.320 0.000 0.000 0.299 187 A C 1.072 178.697 177.584 0.067 0.000 1.160 187 A CA -0.295 51.753 52.037 0.018 0.000 0.933 187 A CB 1.018 20.055 19.000 0.062 0.000 1.387 187 A HN 0.103 nan 8.150 nan 0.000 0.487 188 S N -0.890 114.800 115.700 -0.018 0.000 2.496 188 S HA 0.420 4.890 4.470 0.000 0.000 0.224 188 S C 0.601 175.106 174.600 -0.157 0.000 0.996 188 S CA 0.845 59.015 58.200 -0.049 0.000 0.927 188 S CB -0.204 62.871 63.200 -0.209 0.000 0.774 188 S HN 1.264 nan 8.310 nan 0.000 0.524 189 A N 0.070 122.826 122.820 -0.107 0.000 2.609 189 A HA 0.694 5.014 4.320 0.000 0.000 0.291 189 A C -1.790 175.825 177.584 0.052 0.000 1.096 189 A CA -0.769 51.170 52.037 -0.162 0.000 0.684 189 A CB 0.527 19.326 19.000 -0.336 0.000 1.282 189 A HN 0.130 nan 8.150 nan 0.000 0.412 190 Y N -0.130 120.315 120.300 0.242 0.000 2.304 190 Y HA 0.421 4.971 4.550 0.000 0.000 0.327 190 Y C -0.270 175.749 175.900 0.198 0.000 1.209 190 Y CA 0.263 58.484 58.100 0.201 0.000 1.299 190 Y CB 0.358 38.906 38.460 0.146 0.000 1.249 190 Y HN 0.513 nan 8.280 nan 0.000 0.519 191 Y N 3.001 123.523 120.300 0.369 0.000 2.350 191 Y HA 0.095 4.646 4.550 0.000 0.000 0.340 191 Y C 1.048 177.063 175.900 0.191 0.000 1.006 191 Y CA -0.497 57.799 58.100 0.327 0.000 1.166 191 Y CB 0.859 39.458 38.460 0.230 0.000 1.168 191 Y HN 0.573 nan 8.280 nan 0.000 0.502 192 M N 2.477 122.264 119.600 0.311 0.000 2.435 192 M HA 0.113 4.593 4.480 0.000 0.000 0.265 192 M C -0.679 175.415 176.300 -0.344 0.000 1.104 192 M CA 0.847 56.188 55.300 0.070 0.000 1.140 192 M CB -0.295 32.468 32.600 0.271 0.000 1.372 192 M HN 0.430 nan 8.290 nan 0.000 0.456 193 F N -1.439 118.627 119.950 0.192 0.000 2.613 193 F HA 0.430 4.957 4.527 0.000 0.000 0.310 193 F C -0.949 174.998 175.800 0.245 0.000 1.085 193 F CA -1.324 56.762 58.000 0.143 0.000 0.945 193 F CB 1.621 40.660 39.000 0.064 0.000 1.298 193 F HN -0.118 nan 8.300 nan 0.000 0.455 194 Y N 1.649 122.002 120.300 0.090 0.000 2.301 194 Y HA 0.268 4.818 4.550 0.000 0.000 0.325 194 Y C -0.822 174.954 175.900 -0.207 0.000 1.103 194 Y CA -0.921 57.139 58.100 -0.067 0.000 1.182 194 Y CB 1.002 39.289 38.460 -0.288 0.000 1.139 194 Y HN 0.593 nan 8.280 nan 0.000 0.443 195 D N 4.176 124.337 120.400 -0.399 0.000 2.845 195 D HA 0.389 5.029 4.640 0.000 0.000 0.235 195 D C -0.006 176.027 176.300 -0.445 0.000 1.158 195 D CA 0.628 54.444 54.000 -0.307 0.000 0.990 195 D CB -0.166 40.605 40.800 -0.048 0.000 1.094 195 D HN 0.762 nan 8.370 nan 0.000 0.486 196 G N 0.080 108.403 108.800 -0.794 0.000 2.682 196 G HA2 0.529 4.489 3.960 0.000 0.000 0.290 196 G HA3 0.529 4.489 3.960 0.000 0.000 0.290 196 G C -1.641 173.143 174.900 -0.193 0.000 1.425 196 G CA -0.675 44.112 45.100 -0.521 0.000 0.807 196 G HN 0.153 nan 8.290 nan 0.000 0.482 197 Y N -0.963 119.439 120.300 0.169 0.000 2.662 197 Y HA 0.411 4.961 4.550 0.000 0.000 0.335 197 Y C 0.363 176.350 175.900 0.144 0.000 1.066 197 Y CA -0.746 57.469 58.100 0.191 0.000 1.116 197 Y CB 2.182 40.723 38.460 0.134 0.000 1.308 197 Y HN 0.542 nan 8.280 nan 0.000 0.502 198 D N -1.027 119.527 120.400 0.256 0.000 2.427 198 D HA 0.415 5.055 4.640 0.000 0.000 0.224 198 D C 0.316 176.673 176.300 0.095 0.000 1.157 198 D CA 0.128 54.203 54.000 0.125 0.000 0.828 198 D CB 0.290 41.121 40.800 0.051 0.000 0.974 198 D HN 0.712 nan 8.370 nan 0.000 0.498 199 G N 0.198 109.072 108.800 0.124 0.000 2.340 199 G HA2 0.364 4.324 3.960 0.000 0.000 0.299 199 G HA3 0.364 4.324 3.960 0.000 0.000 0.299 199 G C -1.611 173.289 174.900 -0.000 0.000 1.291 199 G CA -0.383 44.742 45.100 0.041 0.000 0.841 199 G HN 0.093 nan 8.290 nan 0.000 0.500 200 D N -0.754 119.612 120.400 -0.056 0.000 2.720 200 D HA 0.357 4.997 4.640 0.000 0.000 0.285 200 D C 0.707 176.931 176.300 -0.127 0.000 1.359 200 D CA 0.340 54.276 54.000 -0.107 0.000 0.818 200 D CB 0.460 41.223 40.800 -0.062 0.000 1.108 200 D HN 0.632 nan 8.370 nan 0.000 0.474 201 T N -3.441 111.023 114.554 -0.150 0.000 2.926 201 T HA 0.325 4.675 4.350 0.000 0.000 0.289 201 T C 1.038 175.627 174.700 -0.185 0.000 1.054 201 T CA -0.946 61.063 62.100 -0.151 0.000 1.015 201 T CB 0.729 69.466 68.868 -0.219 0.000 1.167 201 T HN 0.092 nan 8.240 nan 0.000 0.526 202 Y N 0.643 120.892 120.300 -0.085 0.000 2.569 202 Y HA 0.129 4.679 4.550 0.000 0.000 0.293 202 Y C 1.688 177.567 175.900 -0.035 0.000 1.144 202 Y CA 1.005 59.061 58.100 -0.074 0.000 1.321 202 Y CB -0.633 37.794 38.460 -0.054 0.000 0.982 202 Y HN 0.727 nan 8.280 nan 0.000 0.558 203 K N 0.131 120.171 120.400 -0.600 0.000 2.373 203 K HA 0.313 4.633 4.320 0.000 0.000 0.202 203 K C -0.138 176.375 176.600 -0.144 0.000 1.025 203 K CA -0.085 55.984 56.287 -0.364 0.000 1.115 203 K CB 0.242 32.425 32.500 -0.529 0.000 0.858 203 K HN 0.043 nan 8.250 nan 0.000 0.525 204 S N 1.794 117.443 115.700 -0.085 0.000 2.580 204 S HA 0.206 4.676 4.470 0.000 0.000 0.274 204 S C -0.089 174.637 174.600 0.211 0.000 1.329 204 S CA -0.674 57.556 58.200 0.051 0.000 1.036 204 S CB 0.838 64.076 63.200 0.063 0.000 0.919 204 S HN 0.271 nan 8.310 nan 0.000 0.515 205 R N 0.907 121.518 120.500 0.186 0.000 2.539 205 R HA 0.323 4.663 4.340 0.000 0.000 0.275 205 R C -0.920 175.522 176.300 0.235 0.000 1.077 205 R CA -0.324 55.882 56.100 0.176 0.000 1.097 205 R CB 0.447 30.783 30.300 0.060 0.000 1.018 205 R HN 0.624 nan 8.270 nan 0.000 0.483 206 Y N 0.305 120.566 120.300 -0.066 0.000 2.485 206 Y HA 0.500 5.050 4.550 0.000 0.000 0.345 206 Y C 0.331 176.124 175.900 -0.179 0.000 0.998 206 Y CA 0.356 58.225 58.100 -0.384 0.000 1.059 206 Y CB 1.775 39.957 38.460 -0.463 0.000 1.234 206 Y HN 0.883 nan 8.280 nan 0.000 0.461 207 G N 1.929 110.326 108.800 -0.672 0.000 2.660 207 G HA2 -0.226 3.734 3.960 0.000 0.000 0.247 207 G HA3 -0.226 3.734 3.960 0.000 0.000 0.247 207 G C 0.564 175.375 174.900 -0.148 0.000 1.328 207 G CA -0.098 44.740 45.100 -0.437 0.000 0.884 207 G HN 1.333 nan 8.290 nan 0.000 0.531 208 T N -1.943 112.544 114.554 -0.113 0.000 2.977 208 T HA -0.021 4.329 4.350 0.000 0.000 0.271 208 T C 2.368 176.866 174.700 -0.336 0.000 1.105 208 T CA 2.169 64.182 62.100 -0.144 0.000 1.116 208 T CB -0.036 68.837 68.868 0.008 0.000 0.878 208 T HN 1.670 nan 8.240 nan 0.000 0.509 209 V N 0.990 120.662 119.914 -0.404 0.000 2.720 209 V HA -0.090 4.030 4.120 0.000 0.000 0.256 209 V C 2.455 178.310 176.094 -0.398 0.000 1.082 209 V CA 1.262 63.184 62.300 -0.631 0.000 1.101 209 V CB -0.471 31.125 31.823 -0.379 0.000 0.693 209 V HN 0.502 nan 8.190 nan 0.000 0.479 210 V N 0.776 120.508 119.914 -0.304 0.000 2.548 210 V HA -0.128 3.992 4.120 0.000 0.000 0.249 210 V C 2.430 178.308 176.094 -0.361 0.000 1.055 210 V CA 2.308 64.448 62.300 -0.266 0.000 1.065 210 V CB -0.586 31.130 31.823 -0.178 0.000 0.681 210 V HN 0.838 nan 8.190 nan 0.000 0.462 211 T N -3.917 110.350 114.554 -0.478 0.000 2.971 211 T HA 0.125 4.475 4.350 0.000 0.000 0.252 211 T C 0.891 175.449 174.700 -0.236 0.000 1.022 211 T CA 0.049 61.883 62.100 -0.444 0.000 0.980 211 T CB -0.155 68.250 68.868 -0.772 0.000 1.044 211 T HN 0.338 nan 8.240 nan 0.000 0.501 212 N N 2.625 121.177 118.700 -0.247 0.000 2.558 212 N HA 0.233 4.973 4.740 0.000 0.000 0.281 212 N C -0.948 174.448 175.510 -0.191 0.000 1.219 212 N CA -0.251 52.700 53.050 -0.165 0.000 0.942 212 N CB 0.166 38.595 38.487 -0.097 0.000 1.241 212 N HN 0.376 nan 8.380 nan 0.000 0.511 213 D N 0.358 120.646 120.400 -0.187 0.000 2.339 213 D HA 0.076 4.717 4.640 0.000 0.000 0.256 213 D C 0.504 176.730 176.300 -0.123 0.000 1.214 213 D CA -0.010 53.889 54.000 -0.169 0.000 0.877 213 D CB 0.840 41.547 40.800 -0.156 0.000 1.111 213 D HN -0.011 nan 8.370 nan 0.000 0.478 214 M N 2.148 121.672 119.600 -0.127 0.000 2.333 214 M HA 0.287 4.768 4.480 0.000 0.000 0.257 214 M C 0.613 176.932 176.300 0.030 0.000 1.078 214 M CA 0.259 55.518 55.300 -0.067 0.000 1.005 214 M CB 0.173 32.688 32.600 -0.141 0.000 1.444 214 M HN 0.606 nan 8.290 nan 0.000 0.496 215 G N -0.582 108.182 108.800 -0.060 0.000 2.582 215 G HA2 -0.147 3.813 3.960 0.000 0.000 0.222 215 G HA3 -0.147 3.813 3.960 0.000 0.000 0.222 215 G C -0.605 174.245 174.900 -0.083 0.000 1.311 215 G CA -0.531 44.532 45.100 -0.062 0.000 0.915 215 G HN 0.221 nan 8.290 nan 0.000 0.528 216 T N 0.059 114.576 114.554 -0.063 0.000 2.887 216 T HA 0.600 4.950 4.350 0.000 0.000 0.288 216 T C -0.636 174.117 174.700 0.089 0.000 1.021 216 T CA -0.286 61.782 62.100 -0.053 0.000 1.000 216 T CB 1.872 70.699 68.868 -0.070 0.000 1.034 216 T HN 1.262 nan 8.240 nan 0.000 0.467 217 L N 2.684 123.990 121.223 0.139 0.000 2.276 217 L HA 0.594 4.934 4.340 0.000 0.000 0.286 217 L C -1.032 176.005 176.870 0.279 0.000 1.024 217 L CA -0.428 54.580 54.840 0.279 0.000 0.826 217 L CB -0.101 42.201 42.059 0.406 0.000 1.211 217 L HN 0.763 nan 8.230 nan 0.000 0.422 218 C N 3.485 122.931 119.300 0.243 0.000 2.319 218 C HA 0.879 5.339 4.460 0.000 0.000 0.335 218 C C 0.279 175.550 174.990 0.468 0.000 1.274 218 C CA -0.462 58.729 59.018 0.288 0.000 1.806 218 C CB 0.485 28.242 27.740 0.030 0.000 2.329 218 C HN 0.926 nan 8.230 nan 0.000 0.524 219 S N 3.130 119.134 115.700 0.508 0.000 2.595 219 S HA 0.944 5.414 4.470 0.000 0.000 0.281 219 S C -1.021 173.673 174.600 0.157 0.000 1.117 219 S CA -0.944 57.431 58.200 0.291 0.000 0.873 219 S CB 1.860 65.200 63.200 0.233 0.000 1.108 219 S HN 0.996 nan 8.310 nan 0.000 0.477 220 R N 0.075 120.440 120.500 -0.225 0.000 2.692 220 R HA 0.596 4.936 4.340 0.000 0.000 0.269 220 R C -1.754 174.364 176.300 -0.303 0.000 1.030 220 R CA -1.058 54.857 56.100 -0.308 0.000 0.882 220 R CB 0.659 30.488 30.300 -0.786 0.000 1.250 220 R HN 0.615 nan 8.270 nan 0.000 0.465 221 I N 2.933 123.381 120.570 -0.202 0.000 2.337 221 I HA 0.074 4.244 4.170 0.000 0.000 0.291 221 I C 1.247 177.293 176.117 -0.119 0.000 1.046 221 I CA -0.572 60.664 61.300 -0.107 0.000 1.324 221 I CB 1.747 39.738 38.000 -0.015 0.000 1.409 221 I HN 0.521 nan 8.210 nan 0.000 0.494 222 V N 4.368 124.223 119.914 -0.098 0.000 2.427 222 V HA -0.149 3.971 4.120 0.000 0.000 0.248 222 V C 1.247 177.334 176.094 -0.012 0.000 1.051 222 V CA 1.270 63.530 62.300 -0.067 0.000 1.048 222 V CB -0.747 31.096 31.823 0.033 0.000 0.666 222 V HN 0.801 nan 8.190 nan 0.000 0.456 223 T N 2.117 116.675 114.554 0.007 0.000 2.946 223 T HA 0.162 4.512 4.350 0.000 0.000 0.312 223 T C 0.596 175.352 174.700 0.093 0.000 1.066 223 T CA 0.336 62.453 62.100 0.027 0.000 1.138 223 T CB 0.478 69.353 68.868 0.012 0.000 1.014 223 T HN 0.672 nan 8.240 nan 0.000 0.544 224 S N 1.986 117.705 115.700 0.031 0.000 2.634 224 S HA 0.232 4.703 4.470 0.000 0.000 0.261 224 S C 0.190 174.634 174.600 -0.261 0.000 1.271 224 S CA -1.132 57.070 58.200 0.002 0.000 0.985 224 S CB 0.385 63.568 63.200 -0.027 0.000 0.968 224 S HN 0.800 nan 8.310 nan 0.000 0.568 225 E N 0.583 120.419 120.200 -0.607 0.000 2.608 225 E HA -0.056 4.294 4.350 0.000 0.000 0.259 225 E C -0.331 175.955 176.600 -0.523 0.000 0.951 225 E CA 0.451 56.185 56.400 -1.110 0.000 0.945 225 E CB 0.203 29.452 29.700 -0.752 0.000 0.916 225 E HN 0.559 nan 8.360 nan 0.000 0.477 226 Q N 3.249 122.777 119.800 -0.453 0.000 2.351 226 Q HA 0.175 4.515 4.340 0.000 0.000 0.273 226 Q C 0.546 176.448 176.000 -0.163 0.000 1.077 226 Q CA -0.816 54.852 55.803 -0.224 0.000 0.843 226 Q CB 1.493 30.152 28.738 -0.132 0.000 1.367 226 Q HN 0.626 nan 8.270 nan 0.000 0.449 227 L N 0.933 122.059 121.223 -0.163 0.000 2.012 227 L HA -0.135 4.205 4.340 0.000 0.000 0.210 227 L C 0.386 177.282 176.870 0.042 0.000 1.073 227 L CA 2.010 56.781 54.840 -0.114 0.000 0.748 227 L CB -0.323 41.598 42.059 -0.231 0.000 0.891 227 L HN 0.555 nan 8.230 nan 0.000 0.431 228 H N 0.350 119.415 119.070 -0.009 0.000 2.580 228 H HA 0.247 4.803 4.556 0.000 0.000 0.322 228 H C -0.182 175.172 175.328 0.044 0.000 1.082 228 H CA -0.889 55.180 56.048 0.035 0.000 1.383 228 H CB 0.565 30.376 29.762 0.080 0.000 1.450 228 H HN 0.193 nan 8.280 nan 0.000 0.505 229 K N 2.566 123.073 120.400 0.178 0.000 2.237 229 K HA 0.302 4.622 4.320 0.000 0.000 0.270 229 K C -0.234 176.438 176.600 0.120 0.000 1.015 229 K CA -0.514 55.857 56.287 0.140 0.000 0.949 229 K CB 1.272 33.837 32.500 0.109 0.000 0.976 229 K HN 0.334 nan 8.250 nan 0.000 0.472 230 V N -1.377 118.610 119.914 0.122 0.000 3.102 230 V HA 0.559 4.679 4.120 0.000 0.000 0.312 230 V C -1.021 175.117 176.094 0.073 0.000 1.135 230 V CA -1.066 61.289 62.300 0.091 0.000 1.022 230 V CB 1.898 33.779 31.823 0.097 0.000 1.056 230 V HN 0.785 nan 8.190 nan 0.000 0.436 231 K N 1.755 122.186 120.400 0.052 0.000 2.535 231 K HA 0.694 5.014 4.320 0.000 0.000 0.253 231 K C -1.800 174.822 176.600 0.038 0.000 0.953 231 K CA -0.532 55.776 56.287 0.035 0.000 0.863 231 K CB 1.933 34.445 32.500 0.019 0.000 1.111 231 K HN 0.722 nan 8.250 nan 0.000 0.431 232 V N 4.797 124.736 119.914 0.042 0.000 2.350 232 V HA 0.289 4.409 4.120 0.000 0.000 0.276 232 V C -0.361 175.750 176.094 0.029 0.000 1.028 232 V CA -0.817 61.517 62.300 0.057 0.000 0.860 232 V CB 1.426 33.302 31.823 0.088 0.000 0.990 232 V HN 0.472 nan 8.190 nan 0.000 0.453 233 V N 4.372 124.294 119.914 0.014 0.000 2.357 233 V HA 0.405 4.525 4.120 0.000 0.000 0.284 233 V C 0.274 176.344 176.094 -0.039 0.000 1.018 233 V CA -0.259 62.021 62.300 -0.033 0.000 0.841 233 V CB 1.873 33.664 31.823 -0.054 0.000 0.991 233 V HN 0.916 nan 8.190 nan 0.000 0.437 234 T N 6.157 120.677 114.554 -0.056 0.000 2.756 234 T HA 0.464 4.814 4.350 0.000 0.000 0.290 234 T C -0.021 174.570 174.700 -0.182 0.000 0.985 234 T CA -0.525 61.528 62.100 -0.079 0.000 0.955 234 T CB 0.575 69.459 68.868 0.027 0.000 0.930 234 T HN 0.509 nan 8.240 nan 0.000 0.451 235 R N 2.841 123.242 120.500 -0.166 0.000 2.265 235 R HA 0.457 4.797 4.340 0.000 0.000 0.319 235 R C -0.287 175.872 176.300 -0.236 0.000 1.006 235 R CA -0.830 55.126 56.100 -0.239 0.000 0.880 235 R CB 0.924 31.151 30.300 -0.122 0.000 1.077 235 R HN 0.452 nan 8.270 nan 0.000 0.454 236 I N 4.190 124.531 120.570 -0.382 0.000 2.331 236 I HA 0.239 4.409 4.170 0.000 0.000 0.292 236 I C -0.306 175.536 176.117 -0.459 0.000 0.998 236 I CA -0.687 60.445 61.300 -0.279 0.000 1.267 236 I CB 0.516 38.406 38.000 -0.184 0.000 1.386 236 I HN 0.470 nan 8.210 nan 0.000 0.476 237 Y N 4.495 124.703 120.300 -0.153 0.000 2.429 237 Y HA 0.458 5.008 4.550 0.000 0.000 0.342 237 Y C 0.349 176.207 175.900 -0.069 0.000 1.004 237 Y CA -0.483 57.548 58.100 -0.115 0.000 1.075 237 Y CB 1.352 39.714 38.460 -0.164 0.000 1.214 237 Y HN 0.480 nan 8.280 nan 0.000 0.455 238 H N 3.494 122.560 119.070 -0.007 0.000 2.690 238 H HA 0.544 5.100 4.556 0.000 0.000 0.368 238 H C -1.584 173.739 175.328 -0.008 0.000 1.150 238 H CA -0.909 55.122 56.048 -0.028 0.000 1.174 238 H CB 2.219 31.957 29.762 -0.041 0.000 1.684 238 H HN 0.789 nan 8.280 nan 0.000 0.538 239 K N 3.132 123.121 120.400 -0.685 0.000 2.525 239 K HA 0.605 4.925 4.320 0.000 0.000 0.254 239 K C -1.725 174.572 176.600 -0.505 0.000 0.934 239 K CA -0.714 55.346 56.287 -0.379 0.000 0.802 239 K CB 1.976 34.337 32.500 -0.232 0.000 1.295 239 K HN 0.600 nan 8.250 nan 0.000 0.433 240 A N 3.772 126.451 122.820 -0.235 0.000 2.310 240 A HA 0.534 4.854 4.320 0.000 0.000 0.299 240 A C -0.949 176.543 177.584 -0.154 0.000 1.147 240 A CA -0.457 51.462 52.037 -0.197 0.000 0.818 240 A CB 0.540 19.300 19.000 -0.400 0.000 1.096 240 A HN 0.737 nan 8.150 nan 0.000 0.495 241 K N 0.661 120.991 120.400 -0.117 0.000 2.422 241 K HA 0.496 4.816 4.320 0.000 0.000 0.251 241 K C -1.141 175.270 176.600 -0.316 0.000 0.933 241 K CA -0.913 55.155 56.287 -0.365 0.000 0.798 241 K CB 1.558 33.630 32.500 -0.714 0.000 1.238 241 K HN 0.921 nan 8.250 nan 0.000 0.428 242 H N -0.923 118.190 119.070 0.071 0.000 2.748 242 H HA -0.136 4.420 4.556 0.000 0.000 0.322 242 H C -0.816 174.557 175.328 0.074 0.000 1.208 242 H CA 0.196 56.279 56.048 0.059 0.000 1.151 242 H CB -1.715 28.090 29.762 0.071 0.000 1.505 242 H HN 0.505 nan 8.280 nan 0.000 0.429 243 T N 1.360 115.981 114.554 0.112 0.000 2.909 243 T HA 0.507 4.857 4.350 0.000 0.000 0.289 243 T C 0.586 175.248 174.700 -0.064 0.000 1.005 243 T CA -0.646 61.504 62.100 0.083 0.000 1.084 243 T CB 2.025 70.904 68.868 0.019 0.000 0.975 243 T HN 0.269 nan 8.240 nan 0.000 0.509 244 K N 0.733 121.056 120.400 -0.130 0.000 2.501 244 K HA 0.700 5.020 4.320 0.000 0.000 0.252 244 K C -1.255 174.996 176.600 -0.581 0.000 0.934 244 K CA -0.800 55.208 56.287 -0.466 0.000 0.797 244 K CB 2.477 34.628 32.500 -0.582 0.000 1.270 244 K HN 0.706 nan 8.250 nan 0.000 0.431 245 A N 2.681 125.020 122.820 -0.802 0.000 2.435 245 A HA 0.790 5.110 4.320 0.000 0.000 0.304 245 A C -1.738 175.590 177.584 -0.426 0.000 1.064 245 A CA -0.710 51.017 52.037 -0.518 0.000 0.727 245 A CB 1.298 19.690 19.000 -1.013 0.000 1.284 245 A HN 0.642 nan 8.150 nan 0.000 0.415 246 W N -0.351 121.066 121.300 0.194 0.000 2.950 246 W HA 0.436 5.096 4.660 0.000 0.000 0.340 246 W C -0.538 176.178 176.519 0.328 0.000 1.139 246 W CA -0.606 56.895 57.345 0.261 0.000 1.188 246 W CB 1.584 31.217 29.460 0.289 0.000 1.426 246 W HN 1.018 nan 8.180 nan 0.000 0.531 247 C N 2.841 122.431 119.300 0.483 0.000 2.477 247 C HA -0.167 4.293 4.460 0.000 0.000 0.246 247 C C -1.446 173.687 174.990 0.237 0.000 1.104 247 C CA -1.141 58.062 59.018 0.309 0.000 2.768 247 C CB -2.756 25.148 27.740 0.272 0.000 1.654 247 C HN 0.139 nan 8.230 nan 0.000 0.366 248 P HA 0.366 nan 4.420 nan 0.000 0.270 248 P C -0.005 177.252 177.300 -0.072 0.000 1.223 248 P CA 0.568 63.667 63.100 -0.001 0.000 0.785 248 P CB 0.661 32.340 31.700 -0.035 0.000 0.923 249 R N 0.421 120.821 120.500 -0.166 0.000 2.831 249 R HA 0.695 5.035 4.340 0.000 0.000 0.266 249 R C -2.927 173.281 176.300 -0.152 0.000 1.051 249 R CA -2.409 53.600 56.100 -0.151 0.000 0.943 249 R CB -0.775 29.405 30.300 -0.200 0.000 1.228 249 R HN 0.148 nan 8.270 nan 0.000 0.467 250 P HA 0.189 nan 4.420 nan 0.000 0.268 250 P C -2.380 174.872 177.300 -0.081 0.000 1.205 250 P CA -0.749 62.289 63.100 -0.102 0.000 0.771 250 P CB -0.057 31.587 31.700 -0.094 0.000 0.858 251 P HA 0.218 nan 4.420 nan 0.000 0.274 251 P C -0.372 176.913 177.300 -0.026 0.000 1.231 251 P CA -0.469 62.616 63.100 -0.025 0.000 0.790 251 P CB 0.476 32.158 31.700 -0.029 0.000 0.951 252 R N 2.189 122.691 120.500 0.002 0.000 2.502 252 R HA 0.203 4.543 4.340 0.000 0.000 0.292 252 R C 0.728 176.943 176.300 -0.141 0.000 0.998 252 R CA 0.701 56.751 56.100 -0.083 0.000 1.056 252 R CB -0.563 29.625 30.300 -0.187 0.000 0.939 252 R HN 0.566 nan 8.270 nan 0.000 0.411 253 A N 4.266 126.989 122.820 -0.162 0.000 2.197 253 A HA 0.218 4.538 4.320 0.000 0.000 0.210 253 A C 0.100 177.572 177.584 -0.186 0.000 1.180 253 A CA 0.567 52.511 52.037 -0.156 0.000 0.846 253 A CB 0.124 19.039 19.000 -0.142 0.000 0.884 253 A HN 0.550 nan 8.150 nan 0.000 0.487 254 V N -3.497 116.272 119.914 -0.242 0.000 3.074 254 V HA 0.473 4.593 4.120 0.000 0.000 0.314 254 V C -0.506 175.438 176.094 -0.251 0.000 1.117 254 V CA -1.257 60.911 62.300 -0.220 0.000 1.014 254 V CB 0.996 32.666 31.823 -0.254 0.000 1.057 254 V HN 0.328 nan 8.190 nan 0.000 0.438 255 Q N 0.493 120.195 119.800 -0.163 0.000 2.432 255 Q HA 0.260 4.600 4.340 0.000 0.000 0.264 255 Q C -1.162 174.757 176.000 -0.135 0.000 1.035 255 Q CA 0.307 56.019 55.803 -0.152 0.000 0.908 255 Q CB 0.577 29.284 28.738 -0.052 0.000 1.280 255 Q HN 0.756 nan 8.270 nan 0.000 0.455 256 Y N -0.425 119.878 120.300 0.005 0.000 2.301 256 Y HA 0.016 4.566 4.550 0.000 0.000 0.328 256 Y C 1.163 177.031 175.900 -0.053 0.000 1.242 256 Y CA -0.025 58.077 58.100 0.004 0.000 1.323 256 Y CB 1.237 39.691 38.460 -0.010 0.000 1.266 256 Y HN 0.629 nan 8.280 nan 0.000 0.527 257 S N -0.809 114.946 115.700 0.092 0.000 2.748 257 S HA 0.169 4.639 4.470 0.000 0.000 0.241 257 S C -0.356 173.891 174.600 -0.589 0.000 1.064 257 S CA -0.008 58.049 58.200 -0.238 0.000 0.892 257 S CB 0.317 63.416 63.200 -0.168 0.000 0.810 257 S HN 0.553 nan 8.310 nan 0.000 0.555 258 H N 0.780 119.906 119.070 0.093 0.000 2.949 258 H HA 0.369 4.926 4.556 0.000 0.000 0.356 258 H C -0.435 174.883 175.328 -0.017 0.000 1.212 258 H CA -0.522 55.551 56.048 0.041 0.000 1.136 258 H CB 0.826 30.618 29.762 0.049 0.000 1.869 258 H HN 0.292 nan 8.280 nan 0.000 0.556 259 T N -0.962 113.634 114.554 0.069 0.000 2.913 259 T HA 0.073 4.423 4.350 0.000 0.000 0.297 259 T C 0.377 175.026 174.700 -0.086 0.000 1.029 259 T CA -0.168 61.841 62.100 -0.152 0.000 1.104 259 T CB 0.278 69.007 68.868 -0.232 0.000 0.964 259 T HN 0.779 nan 8.240 nan 0.000 0.532 260 H N -2.180 116.843 119.070 -0.078 0.000 3.047 260 H HA -0.147 4.409 4.556 0.000 0.000 0.263 260 H C 0.358 175.657 175.328 -0.047 0.000 1.168 260 H CA 1.492 57.485 56.048 -0.092 0.000 1.152 260 H CB -1.928 27.778 29.762 -0.093 0.000 1.278 260 H HN 0.967 nan 8.280 nan 0.000 0.339 261 T N -0.579 114.026 114.554 0.085 0.000 2.923 261 T HA 0.368 4.718 4.350 0.000 0.000 0.311 261 T C 1.124 175.937 174.700 0.188 0.000 1.183 261 T CA 0.099 62.279 62.100 0.132 0.000 1.020 261 T CB 1.508 70.475 68.868 0.164 0.000 1.165 261 T HN 0.238 nan 8.240 nan 0.000 0.482 262 T N 0.845 115.540 114.554 0.236 0.000 3.107 262 T HA 0.213 4.563 4.350 0.000 0.000 0.249 262 T C 0.697 175.590 174.700 0.321 0.000 1.096 262 T CA -0.375 61.916 62.100 0.318 0.000 1.012 262 T CB -0.467 68.613 68.868 0.354 0.000 0.977 262 T HN 0.507 nan 8.240 nan 0.000 0.527 263 N N 3.056 121.900 118.700 0.240 0.000 2.329 263 N HA 0.229 4.969 4.740 0.000 0.000 0.237 263 N C -0.520 175.116 175.510 0.210 0.000 1.258 263 N CA 0.265 53.403 53.050 0.146 0.000 0.866 263 N CB 0.042 38.617 38.487 0.146 0.000 1.102 263 N HN 0.711 nan 8.380 nan 0.000 0.440 264 Y N -2.487 117.871 120.300 0.096 0.000 2.625 264 Y HA 0.586 5.136 4.550 0.000 0.000 0.338 264 Y C -0.738 175.187 175.900 0.042 0.000 1.123 264 Y CA -1.275 56.857 58.100 0.053 0.000 1.046 264 Y CB 1.092 39.568 38.460 0.025 0.000 1.299 264 Y HN 0.202 nan 8.280 nan 0.000 0.464 265 K N 1.872 122.417 120.400 0.242 0.000 2.118 265 K HA 0.738 5.058 4.320 0.000 0.000 0.254 265 K C -1.495 175.240 176.600 0.224 0.000 0.961 265 K CA -0.852 55.522 56.287 0.146 0.000 0.876 265 K CB 1.952 34.501 32.500 0.081 0.000 1.077 265 K HN 0.669 nan 8.250 nan 0.000 0.440 266 L N 1.730 123.040 121.223 0.147 0.000 2.438 266 L HA 0.269 4.609 4.340 0.000 0.000 0.270 266 L C -0.112 176.793 176.870 0.059 0.000 0.972 266 L CA -0.547 54.369 54.840 0.127 0.000 0.831 266 L CB 2.271 44.433 42.059 0.171 0.000 1.273 266 L HN 0.868 nan 8.230 nan 0.000 0.405 267 S N 0.387 116.103 115.700 0.027 0.000 2.694 267 S HA 0.269 4.740 4.470 0.000 0.000 0.278 267 S C 1.172 175.777 174.600 0.008 0.000 1.152 267 S CA 0.029 58.233 58.200 0.007 0.000 1.010 267 S CB 1.473 64.660 63.200 -0.021 0.000 1.104 267 S HN 0.681 nan 8.310 nan 0.000 0.547 268 S N -0.336 115.366 115.700 0.004 0.000 2.428 268 S HA 0.039 4.509 4.470 0.000 0.000 0.230 268 S C 0.338 174.946 174.600 0.014 0.000 1.014 268 S CA 0.488 58.696 58.200 0.012 0.000 0.957 268 S CB -0.501 62.706 63.200 0.012 0.000 0.784 268 S HN 0.703 nan 8.310 nan 0.000 0.499 269 E N 2.364 122.558 120.200 -0.009 0.000 2.267 269 E HA 0.253 4.603 4.350 0.000 0.000 0.241 269 E C 1.132 177.682 176.600 -0.083 0.000 0.950 269 E CA -0.172 56.224 56.400 -0.007 0.000 0.776 269 E CB 1.359 31.046 29.700 -0.023 0.000 1.207 269 E HN 0.336 nan 8.360 nan 0.000 0.436 270 V N 0.676 120.585 119.914 -0.008 0.000 2.546 270 V HA -0.305 3.815 4.120 0.000 0.000 0.254 270 V C 2.106 178.176 176.094 -0.040 0.000 1.076 270 V CA 2.110 64.399 62.300 -0.018 0.000 1.087 270 V CB -1.022 30.814 31.823 0.021 0.000 0.674 270 V HN 0.701 nan 8.190 nan 0.000 0.470 271 H N 0.480 119.543 119.070 -0.012 0.000 2.543 271 H HA -0.066 4.490 4.556 0.000 0.000 0.286 271 H C 1.541 176.858 175.328 -0.019 0.000 1.037 271 H CA 1.540 57.577 56.048 -0.018 0.000 1.250 271 H CB -0.554 29.200 29.762 -0.015 0.000 1.373 271 H HN 0.506 nan 8.280 nan 0.000 0.580 272 N N 0.920 119.309 118.700 -0.519 0.000 2.424 272 N HA -0.061 4.679 4.740 0.000 0.000 0.178 272 N C 0.664 176.079 175.510 -0.158 0.000 1.060 272 N CA 0.457 53.296 53.050 -0.350 0.000 0.901 272 N CB 0.166 38.437 38.487 -0.360 0.000 0.979 272 N HN 0.498 nan 8.380 nan 0.000 0.451 273 D N 0.503 120.829 120.400 -0.123 0.000 2.354 273 D HA 0.012 4.652 4.640 0.000 0.000 0.209 273 D C 0.905 177.154 176.300 -0.085 0.000 1.015 273 D CA 0.281 54.231 54.000 -0.084 0.000 0.867 273 D CB 0.938 41.701 40.800 -0.061 0.000 0.933 273 D HN 0.099 nan 8.370 nan 0.000 0.520 274 V N -2.732 117.139 119.914 -0.071 0.000 3.046 274 V HA 0.736 4.856 4.120 0.000 0.000 0.316 274 V C 0.954 177.024 176.094 -0.040 0.000 1.104 274 V CA -0.848 61.412 62.300 -0.066 0.000 1.006 274 V CB 1.637 33.424 31.823 -0.061 0.000 1.058 274 V HN -0.154 nan 8.190 nan 0.000 0.440 275 A N 1.495 124.290 122.820 -0.042 0.000 2.206 275 A HA 0.354 4.674 4.320 0.000 0.000 0.211 275 A C 0.916 178.494 177.584 -0.010 0.000 1.158 275 A CA 0.244 52.266 52.037 -0.026 0.000 0.761 275 A CB -0.811 18.170 19.000 -0.032 0.000 0.801 275 A HN 0.760 nan 8.150 nan 0.000 0.473 276 I N 1.199 121.765 120.570 -0.006 0.000 2.618 276 I HA 0.020 4.190 4.170 0.000 0.000 0.284 276 I C 0.345 176.477 176.117 0.026 0.000 1.146 276 I CA 0.234 61.536 61.300 0.004 0.000 1.425 276 I CB 0.400 38.401 38.000 0.002 0.000 1.383 276 I HN 0.242 nan 8.210 nan 0.000 0.562 277 R N 6.646 127.154 120.500 0.013 0.000 2.294 277 R HA 0.410 4.750 4.340 0.000 0.000 0.319 277 R C -2.304 173.990 176.300 -0.011 0.000 0.984 277 R CA -1.765 54.344 56.100 0.016 0.000 0.861 277 R CB 0.564 30.868 30.300 0.006 0.000 1.104 277 R HN 0.350 nan 8.270 nan 0.000 0.451 278 P HA -0.000 nan 4.420 nan 0.000 0.264 278 P C -0.590 176.673 177.300 -0.062 0.000 1.193 278 P CA 0.190 63.237 63.100 -0.088 0.000 0.763 278 P CB 0.579 32.158 31.700 -0.201 0.000 0.810 279 R N 1.651 122.120 120.500 -0.052 0.000 2.457 279 R HA 0.262 4.603 4.340 0.000 0.000 0.284 279 R C 1.205 177.479 176.300 -0.042 0.000 1.024 279 R CA -0.500 55.577 56.100 -0.039 0.000 1.025 279 R CB 0.496 30.778 30.300 -0.030 0.000 1.063 279 R HN 0.395 nan 8.270 nan 0.000 0.493 280 T N 1.451 115.984 114.554 -0.035 0.000 2.708 280 T HA -0.134 4.216 4.350 0.000 0.000 0.266 280 T C 0.384 175.067 174.700 -0.029 0.000 1.037 280 T CA 1.656 63.737 62.100 -0.033 0.000 1.146 280 T CB -0.212 68.641 68.868 -0.025 0.000 0.865 280 T HN 0.807 nan 8.240 nan 0.000 0.435 281 N N -1.443 117.242 118.700 -0.025 0.000 3.261 281 N HA 0.223 4.963 4.740 0.000 0.000 0.248 281 N C 0.038 175.537 175.510 -0.019 0.000 1.498 281 N CA -0.759 52.278 53.050 -0.021 0.000 0.884 281 N CB 0.085 38.561 38.487 -0.018 0.000 1.428 281 N HN -0.095 nan 8.380 nan 0.000 0.517 282 L N -0.813 120.400 121.223 -0.017 0.000 2.261 282 L HA -0.073 4.267 4.340 0.000 0.000 0.216 282 L C 1.287 178.148 176.870 -0.013 0.000 1.114 282 L CA 1.905 56.736 54.840 -0.015 0.000 0.777 282 L CB -0.618 41.434 42.059 -0.013 0.000 0.910 282 L HN 0.922 nan 8.230 nan 0.000 0.440 283 T N -6.520 108.026 114.554 -0.013 0.000 3.085 283 T HA 0.090 4.440 4.350 0.000 0.000 0.264 283 T C 0.652 175.345 174.700 -0.012 0.000 1.019 283 T CA -0.245 61.848 62.100 -0.012 0.000 0.910 283 T CB 0.013 68.875 68.868 -0.010 0.000 1.059 283 T HN -0.072 nan 8.240 nan 0.000 0.542 284 T N 4.218 118.764 114.554 -0.014 0.000 2.811 284 T HA 0.506 4.856 4.350 0.000 0.000 0.309 284 T C 0.890 175.582 174.700 -0.014 0.000 1.005 284 T CA -0.593 61.499 62.100 -0.014 0.000 0.955 284 T CB 0.549 69.408 68.868 -0.015 0.000 0.970 284 T HN 0.445 nan 8.240 nan 0.000 0.496 285 V N 0.000 119.907 119.914 -0.012 0.000 2.409 285 V HA 0.000 4.120 4.120 0.000 0.000 0.244 285 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 285 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556