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 1vge_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVKLLEQSGA EVKKPGASVK VScKASGYSF TSYGLHWVRQ APGQRLEWMG DATA SEQUENCE WISAGTGNTK YSQKFRGRVT FTRDTSATTA YMGLSSLRPE DTAVYYcARD DATA SEQUENCE PYGGGKSEFD YWGQGTLVTV SSASTKGPSV FPLAPSSKST SGGTAALGcL DATA SEQUENCE VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT DATA SEQUENCE QTYIcNVNHK PSNTKVDKKV EPKSC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.977 176.000 -0.039 0.000 1.003 1 Q CA 0.000 55.779 55.803 -0.039 0.000 1.022 1 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 2 V N 2.925 122.821 119.914 -0.030 0.000 0.417 2 V HA 0.002 4.123 4.120 0.001 0.000 0.093 2 V C -0.627 175.457 176.094 -0.018 0.000 2.724 2 V CA 1.634 63.918 62.300 -0.027 0.000 3.804 2 V CB -0.676 31.124 31.823 -0.037 0.000 1.061 2 V HN 0.657 nan 8.190 nan 0.000 1.117 3 K N -2.016 118.371 120.400 -0.021 0.000 1.684 3 K HA 0.637 4.958 4.320 0.001 0.000 0.298 3 K C -0.073 176.506 176.600 -0.035 0.000 0.860 3 K CA 0.300 56.581 56.287 -0.011 0.000 0.413 3 K CB 0.210 32.714 32.500 0.006 0.000 3.134 3 K HN 0.114 nan 8.250 nan 0.000 1.114 4 L N -0.865 120.336 121.223 -0.037 0.000 1.906 4 L HA 0.445 4.785 4.340 0.001 0.000 0.169 4 L C -1.175 175.698 176.870 0.004 0.000 1.261 4 L CA 0.347 55.148 54.840 -0.064 0.000 1.110 4 L CB 0.457 42.383 42.059 -0.221 0.000 2.318 4 L HN 0.327 nan 8.230 nan 0.000 0.489 5 L N 1.870 123.110 121.223 0.030 0.000 2.296 5 L HA 0.497 4.838 4.340 0.001 0.000 0.286 5 L C -0.210 176.678 176.870 0.030 0.000 1.023 5 L CA 0.148 55.015 54.840 0.045 0.000 0.812 5 L CB 1.286 43.380 42.059 0.058 0.000 1.223 5 L HN 0.251 nan 8.230 nan 0.000 0.421 6 E N 2.666 122.869 120.200 0.005 0.000 2.293 6 E HA 0.490 4.841 4.350 0.001 0.000 0.270 6 E C -1.352 175.259 176.600 0.018 0.000 0.879 6 E CA -0.537 55.873 56.400 0.016 0.000 0.756 6 E CB 1.919 31.618 29.700 -0.001 0.000 1.208 6 E HN 0.614 nan 8.360 nan 0.000 0.428 7 Q N 0.671 120.496 119.800 0.042 0.000 2.306 7 Q HA 0.415 4.756 4.340 0.001 0.000 0.269 7 Q C -0.230 175.801 176.000 0.052 0.000 1.053 7 Q CA -0.955 54.885 55.803 0.061 0.000 0.879 7 Q CB 1.895 30.688 28.738 0.092 0.000 1.344 7 Q HN 0.667 nan 8.270 nan 0.000 0.464 8 S N -0.618 115.123 115.700 0.068 0.000 2.640 8 S HA 0.553 5.024 4.470 0.001 0.000 0.262 8 S C 0.419 175.036 174.600 0.028 0.000 1.232 8 S CA -0.501 57.727 58.200 0.046 0.000 0.988 8 S CB 0.460 63.697 63.200 0.061 0.000 1.034 8 S HN 0.691 nan 8.310 nan 0.000 0.569 9 G N -0.794 108.009 108.800 0.005 0.000 2.547 9 G HA2 0.573 4.534 3.960 0.001 0.000 0.291 9 G HA3 0.573 4.534 3.960 0.001 0.000 0.291 9 G C -0.057 174.832 174.900 -0.018 0.000 1.211 9 G CA -0.667 44.425 45.100 -0.014 0.000 0.950 9 G HN 1.119 nan 8.290 nan 0.000 0.504 10 A N -0.271 122.529 122.820 -0.034 0.000 2.462 10 A HA 0.522 4.842 4.320 0.001 0.000 0.243 10 A C 0.252 177.806 177.584 -0.050 0.000 1.076 10 A CA 0.244 52.259 52.037 -0.037 0.000 0.773 10 A CB 0.225 19.193 19.000 -0.054 0.000 1.010 10 A HN 0.630 nan 8.150 nan 0.000 0.493 11 E N 0.272 120.449 120.200 -0.039 0.000 2.317 11 E HA 0.534 4.884 4.350 0.001 0.000 0.270 11 E C -1.453 175.129 176.600 -0.031 0.000 0.885 11 E CA -0.816 55.559 56.400 -0.042 0.000 0.760 11 E CB 2.340 32.014 29.700 -0.042 0.000 1.227 11 E HN 0.444 nan 8.360 nan 0.000 0.434 12 V N 2.308 122.212 119.914 -0.017 0.000 2.435 12 V HA 0.517 4.637 4.120 0.001 0.000 0.290 12 V C -0.225 175.887 176.094 0.030 0.000 1.030 12 V CA -0.848 61.465 62.300 0.022 0.000 0.881 12 V CB 1.323 33.194 31.823 0.079 0.000 0.983 12 V HN 0.482 nan 8.190 nan 0.000 0.445 13 K N 2.494 122.917 120.400 0.039 0.000 2.426 13 K HA 0.511 4.832 4.320 0.001 0.000 0.251 13 K C -0.706 175.921 176.600 0.044 0.000 0.941 13 K CA -0.883 55.418 56.287 0.022 0.000 0.808 13 K CB 2.808 35.303 32.500 -0.008 0.000 1.265 13 K HN 0.570 nan 8.250 nan 0.000 0.432 14 K N 2.153 122.573 120.400 0.034 0.000 2.202 14 K HA 0.272 4.593 4.320 0.001 0.000 0.264 14 K C -2.316 174.302 176.600 0.029 0.000 1.010 14 K CA -1.693 54.617 56.287 0.038 0.000 0.940 14 K CB 0.524 33.039 32.500 0.026 0.000 0.983 14 K HN 0.177 nan 8.250 nan 0.000 0.475 15 P HA 0.002 nan 4.420 nan 0.000 0.264 15 P C 0.226 177.534 177.300 0.014 0.000 1.193 15 P CA 0.649 63.766 63.100 0.028 0.000 0.763 15 P CB 0.590 32.309 31.700 0.032 0.000 0.810 16 G N 1.676 110.481 108.800 0.008 0.000 2.254 16 G HA2 -0.165 3.796 3.960 0.001 0.000 0.225 16 G HA3 -0.165 3.796 3.960 0.001 0.000 0.225 16 G C 0.566 175.457 174.900 -0.015 0.000 1.003 16 G CA 0.074 45.172 45.100 -0.003 0.000 0.622 16 G HN 0.816 nan 8.290 nan 0.000 0.507 17 A N 0.019 122.829 122.820 -0.016 0.000 2.256 17 A HA 0.812 5.132 4.320 0.001 0.000 0.276 17 A C 0.760 178.313 177.584 -0.051 0.000 1.259 17 A CA 1.135 53.153 52.037 -0.032 0.000 0.813 17 A CB 0.335 19.319 19.000 -0.026 0.000 1.200 17 A HN 1.249 nan 8.150 nan 0.000 0.506 18 S N -2.274 113.383 115.700 -0.071 0.000 2.568 18 S HA 0.603 5.074 4.470 0.001 0.000 0.293 18 S C -0.957 173.572 174.600 -0.119 0.000 1.089 18 S CA -0.495 57.642 58.200 -0.104 0.000 0.945 18 S CB 1.648 64.780 63.200 -0.113 0.000 1.077 18 S HN 1.067 nan 8.310 nan 0.000 0.485 19 V N 1.740 121.556 119.914 -0.164 0.000 2.823 19 V HA 0.685 4.806 4.120 0.001 0.000 0.312 19 V C -1.240 174.727 176.094 -0.213 0.000 1.072 19 V CA -0.674 61.520 62.300 -0.178 0.000 0.937 19 V CB 1.902 33.596 31.823 -0.215 0.000 1.013 19 V HN 0.834 nan 8.190 nan 0.000 0.430 20 K N 4.367 124.662 120.400 -0.175 0.000 2.463 20 K HA 0.700 5.021 4.320 0.001 0.000 0.255 20 K C -1.876 174.665 176.600 -0.098 0.000 0.942 20 K CA -0.499 55.686 56.287 -0.170 0.000 0.814 20 K CB 2.024 34.429 32.500 -0.157 0.000 1.122 20 K HN 0.544 nan 8.250 nan 0.000 0.425 21 V N 3.283 123.138 119.914 -0.098 0.000 2.459 21 V HA 0.340 4.461 4.120 0.001 0.000 0.295 21 V C -0.239 175.967 176.094 0.187 0.000 1.029 21 V CA -0.587 61.730 62.300 0.029 0.000 0.874 21 V CB 1.755 33.590 31.823 0.020 0.000 0.985 21 V HN 0.930 nan 8.190 nan 0.000 0.438 22 S N 2.666 118.516 115.700 0.250 0.000 2.718 22 S HA 0.684 5.154 4.470 0.001 0.000 0.300 22 S C -0.448 174.272 174.600 0.200 0.000 1.117 22 S CA -0.775 57.546 58.200 0.203 0.000 1.002 22 S CB 1.888 65.156 63.200 0.114 0.000 1.092 22 S HN 0.917 nan 8.310 nan 0.000 0.542 23 c N 2.083 120.722 118.600 0.065 0.000 2.781 23 c HA 0.649 5.220 4.570 0.001 0.000 0.348 23 c C -0.795 173.237 174.090 -0.097 0.000 1.051 23 c CA -0.701 55.632 56.329 0.007 0.000 1.347 23 c CB -0.355 42.135 42.510 -0.033 0.000 1.846 23 c HN 1.025 nan 8.230 nan 0.000 0.473 24 K N 4.583 124.917 120.400 -0.111 0.000 2.276 24 K HA 0.718 5.038 4.320 0.001 0.000 0.285 24 K C 0.003 176.513 176.600 -0.149 0.000 1.062 24 K CA 0.124 56.305 56.287 -0.176 0.000 0.918 24 K CB 1.144 33.557 32.500 -0.145 0.000 1.055 24 K HN 0.859 nan 8.250 nan 0.000 0.477 25 A N 3.794 126.479 122.820 -0.226 0.000 2.320 25 A HA 0.502 4.823 4.320 0.001 0.000 0.287 25 A C -0.592 176.803 177.584 -0.315 0.000 1.181 25 A CA -0.316 51.595 52.037 -0.211 0.000 0.831 25 A CB 0.082 18.942 19.000 -0.233 0.000 1.102 25 A HN 0.892 nan 8.150 nan 0.000 0.513 26 S N 1.189 116.747 115.700 -0.237 0.000 2.548 26 S HA 0.727 5.198 4.470 0.001 0.000 0.286 26 S C 0.580 175.073 174.600 -0.179 0.000 1.098 26 S CA -0.014 58.060 58.200 -0.210 0.000 0.930 26 S CB 1.467 64.591 63.200 -0.127 0.000 1.070 26 S HN 2.514 nan 8.310 nan 0.000 0.480 27 G N 0.488 109.199 108.800 -0.149 0.000 2.159 27 G HA2 -0.189 3.771 3.960 0.001 0.000 0.256 27 G HA3 -0.189 3.771 3.960 0.001 0.000 0.256 27 G C -0.292 174.620 174.900 0.019 0.000 0.977 27 G CA 0.847 45.910 45.100 -0.061 0.000 0.652 27 G HN 1.886 nan 8.290 nan 0.000 0.531 28 Y N -1.668 118.608 120.300 -0.039 0.000 2.615 28 Y HA 0.787 5.338 4.550 0.001 0.000 0.341 28 Y C 0.030 175.992 175.900 0.104 0.000 1.089 28 Y CA -1.140 56.968 58.100 0.013 0.000 1.049 28 Y CB 0.648 39.056 38.460 -0.086 0.000 1.296 28 Y HN 0.105 nan 8.280 nan 0.000 0.470 29 S N 2.896 118.774 115.700 0.296 0.000 2.414 29 S HA 0.065 4.536 4.470 0.001 0.000 0.290 29 S C 0.555 175.363 174.600 0.347 0.000 1.160 29 S CA -0.523 57.811 58.200 0.223 0.000 1.069 29 S CB -0.455 62.868 63.200 0.204 0.000 1.012 29 S HN 0.670 nan 8.310 nan 0.000 0.510 30 F N 4.666 124.562 119.950 -0.090 0.000 2.087 30 F HA -0.243 4.285 4.527 0.002 0.000 0.299 30 F C 2.540 178.425 175.800 0.141 0.000 1.100 30 F CA 2.289 60.261 58.000 -0.046 0.000 1.226 30 F CB -0.879 38.028 39.000 -0.154 0.000 0.983 30 F HN 0.597 nan 8.300 nan 0.000 0.479 31 T N -3.070 111.468 114.554 -0.028 0.000 3.148 31 T HA 0.044 4.394 4.350 0.001 0.000 0.253 31 T C 1.494 176.133 174.700 -0.101 0.000 1.134 31 T CA 0.761 62.754 62.100 -0.177 0.000 1.051 31 T CB -0.543 68.288 68.868 -0.062 0.000 0.959 31 T HN 0.210 nan 8.240 nan 0.000 0.525 32 S N 0.229 115.914 115.700 -0.025 0.000 2.605 32 S HA 0.340 4.811 4.470 0.001 0.000 0.217 32 S C -0.661 173.671 174.600 -0.447 0.000 0.958 32 S CA -0.532 57.539 58.200 -0.215 0.000 0.919 32 S CB -0.235 62.812 63.200 -0.256 0.000 0.780 32 S HN 0.661 nan 8.310 nan 0.000 0.507 33 Y N -0.185 120.109 120.300 -0.011 0.000 2.615 33 Y HA 0.643 5.194 4.550 0.002 0.000 0.341 33 Y C 0.538 176.391 175.900 -0.078 0.000 1.089 33 Y CA -1.297 56.799 58.100 -0.007 0.000 1.049 33 Y CB 0.943 39.389 38.460 -0.024 0.000 1.296 33 Y HN 0.022 nan 8.280 nan 0.000 0.470 34 G N 0.893 109.804 108.800 0.184 0.000 2.434 34 G HA2 0.695 4.656 3.960 0.001 0.000 0.330 34 G HA3 0.695 4.656 3.960 0.001 0.000 0.330 34 G C -1.686 173.123 174.900 -0.151 0.000 1.155 34 G CA -0.807 44.245 45.100 -0.081 0.000 0.917 34 G HN 0.487 nan 8.290 nan 0.000 0.493 35 L N 0.623 121.593 121.223 -0.423 0.000 2.341 35 L HA 0.413 4.754 4.340 0.001 0.000 0.278 35 L C -0.330 176.299 176.870 -0.401 0.000 1.005 35 L CA -0.851 53.785 54.840 -0.339 0.000 0.818 35 L CB 2.021 43.903 42.059 -0.295 0.000 1.259 35 L HN 0.570 nan 8.230 nan 0.000 0.418 36 H N 0.674 119.535 119.070 -0.347 0.000 2.496 36 H HA 0.407 4.963 4.556 0.001 0.000 0.342 36 H C -1.401 173.578 175.328 -0.582 0.000 1.170 36 H CA 0.066 55.935 56.048 -0.299 0.000 1.274 36 H CB 1.302 30.748 29.762 -0.527 0.000 1.538 36 H HN 0.414 nan 8.280 nan 0.000 0.542 37 W N 1.519 122.741 121.300 -0.130 0.000 2.683 37 W HA 0.554 5.214 4.660 0.001 0.000 0.329 37 W C -1.329 175.168 176.519 -0.037 0.000 1.037 37 W CA -0.484 56.828 57.345 -0.056 0.000 1.232 37 W CB 1.469 30.961 29.460 0.054 0.000 1.390 37 W HN 0.218 nan 8.180 nan 0.000 0.465 38 V N 3.983 124.049 119.914 0.253 0.000 2.789 38 V HA 0.650 4.771 4.120 0.001 0.000 0.311 38 V C -0.286 175.993 176.094 0.308 0.000 1.073 38 V CA -1.362 61.121 62.300 0.305 0.000 0.921 38 V CB 2.006 34.049 31.823 0.367 0.000 1.009 38 V HN 0.567 nan 8.190 nan 0.000 0.426 39 R N 2.648 123.258 120.500 0.184 0.000 2.854 39 R HA 0.798 5.138 4.340 0.001 0.000 0.271 39 R C -1.115 175.229 176.300 0.074 0.000 0.994 39 R CA -0.891 55.168 56.100 -0.070 0.000 0.945 39 R CB 2.360 32.385 30.300 -0.459 0.000 1.194 39 R HN 0.656 nan 8.270 nan 0.000 0.476 40 Q N 1.771 121.577 119.800 0.009 0.000 2.337 40 Q HA 0.437 4.778 4.340 0.001 0.000 0.264 40 Q C -1.327 174.679 176.000 0.010 0.000 1.007 40 Q CA -0.588 55.264 55.803 0.082 0.000 0.727 40 Q CB 2.105 30.955 28.738 0.186 0.000 1.256 40 Q HN 0.832 nan 8.270 nan 0.000 0.467 41 A N 4.849 127.688 122.820 0.033 0.000 2.407 41 A HA 0.474 4.794 4.320 0.001 0.000 0.248 41 A C -2.301 175.317 177.584 0.057 0.000 1.082 41 A CA -1.163 50.900 52.037 0.043 0.000 0.785 41 A CB -0.038 19.004 19.000 0.070 0.000 1.020 41 A HN 0.556 nan 8.150 nan 0.000 0.489 42 P HA 0.093 nan 4.420 nan 0.000 0.257 42 P C 1.024 178.362 177.300 0.063 0.000 1.162 42 P CA 2.406 65.544 63.100 0.063 0.000 0.762 42 P CB 0.273 32.016 31.700 0.072 0.000 0.753 43 G N 1.936 110.771 108.800 0.059 0.000 2.168 43 G HA2 -0.257 3.704 3.960 0.001 0.000 0.257 43 G HA3 -0.257 3.704 3.960 0.001 0.000 0.257 43 G C 0.103 175.036 174.900 0.055 0.000 0.997 43 G CA -0.120 45.013 45.100 0.054 0.000 0.708 43 G HN 0.567 nan 8.290 nan 0.000 0.520 44 Q N -0.812 119.025 119.800 0.063 0.000 2.418 44 Q HA 0.559 4.900 4.340 0.001 0.000 0.276 44 Q C 0.724 176.770 176.000 0.076 0.000 1.081 44 Q CA -0.996 54.849 55.803 0.069 0.000 0.864 44 Q CB 1.400 30.185 28.738 0.078 0.000 1.384 44 Q HN 0.619 nan 8.270 nan 0.000 0.467 45 R N -0.030 120.520 120.500 0.083 0.000 2.577 45 R HA 0.416 4.757 4.340 0.001 0.000 0.269 45 R C -0.520 175.859 176.300 0.131 0.000 1.084 45 R CA -0.626 55.531 56.100 0.093 0.000 1.163 45 R CB 0.186 30.538 30.300 0.087 0.000 1.100 45 R HN 0.383 nan 8.270 nan 0.000 0.547 46 L N 1.043 122.359 121.223 0.154 0.000 2.453 46 L HA 0.126 4.467 4.340 0.001 0.000 0.272 46 L C 0.435 177.460 176.870 0.258 0.000 1.182 46 L CA 0.492 55.467 54.840 0.225 0.000 0.858 46 L CB 0.385 42.597 42.059 0.255 0.000 1.120 46 L HN 0.728 nan 8.230 nan 0.000 0.474 47 E N 2.809 123.188 120.200 0.299 0.000 2.218 47 E HA 0.127 4.477 4.350 0.001 0.000 0.263 47 E C -1.458 175.406 176.600 0.441 0.000 0.879 47 E CA -0.858 55.752 56.400 0.350 0.000 0.762 47 E CB 0.967 30.858 29.700 0.318 0.000 1.166 47 E HN 0.480 nan 8.360 nan 0.000 0.415 48 W N 6.702 128.181 121.300 0.297 0.000 2.303 48 W HA 0.129 4.790 4.660 0.001 0.000 0.318 48 W C 0.098 176.846 176.519 0.382 0.000 1.362 48 W CA 0.167 57.697 57.345 0.308 0.000 1.234 48 W CB 0.649 30.279 29.460 0.283 0.000 1.248 48 W HN 0.734 nan 8.180 nan 0.000 0.546 49 M N 4.509 123.981 119.600 -0.214 0.000 2.657 49 M HA 0.354 4.835 4.480 0.001 0.000 0.262 49 M C 1.027 177.000 176.300 -0.545 0.000 1.213 49 M CA 1.036 56.188 55.300 -0.247 0.000 1.182 49 M CB 0.301 32.751 32.600 -0.249 0.000 1.303 49 M HN 0.552 nan 8.290 nan 0.000 0.501 50 G N -0.850 107.382 108.800 -0.948 0.000 2.342 50 G HA2 0.347 4.308 3.960 0.001 0.000 0.297 50 G HA3 0.347 4.308 3.960 0.001 0.000 0.297 50 G C -2.843 171.778 174.900 -0.464 0.000 1.313 50 G CA -0.766 43.838 45.100 -0.827 0.000 0.830 50 G HN 0.290 nan 8.290 nan 0.000 0.506 51 W N -0.261 120.716 121.300 -0.539 0.000 3.167 51 W HA 0.804 5.465 4.660 0.001 0.000 0.324 51 W C -1.984 174.336 176.519 -0.332 0.000 1.230 51 W CA -1.101 56.060 57.345 -0.307 0.000 1.184 51 W CB 1.517 30.920 29.460 -0.095 0.000 1.414 51 W HN 0.606 nan 8.180 nan 0.000 0.551 52 I N 4.734 124.684 120.570 -1.034 0.000 2.569 52 I HA 0.336 4.507 4.170 0.001 0.000 0.290 52 I C -0.654 174.599 176.117 -1.439 0.000 1.088 52 I CA -0.531 60.204 61.300 -0.942 0.000 1.047 52 I CB 1.988 39.802 38.000 -0.311 0.000 1.237 52 I HN 0.394 nan 8.210 nan 0.000 0.421 53 S N 5.386 120.252 115.700 -1.389 0.000 2.488 53 S HA 0.356 4.826 4.470 0.001 0.000 0.278 53 S C 1.087 175.403 174.600 -0.472 0.000 1.259 53 S CA 0.251 57.956 58.200 -0.825 0.000 1.061 53 S CB 1.305 64.285 63.200 -0.366 0.000 0.910 53 S HN 0.769 nan 8.310 nan 0.000 0.491 54 A N 4.706 127.250 122.820 -0.459 0.000 2.167 54 A HA 0.250 4.571 4.320 0.001 0.000 0.214 54 A C 1.909 179.274 177.584 -0.366 0.000 1.151 54 A CA 1.016 52.718 52.037 -0.559 0.000 0.735 54 A CB -0.843 17.426 19.000 -1.218 0.000 0.802 54 A HN 0.951 nan 8.150 nan 0.000 0.467 55 G N -0.160 108.497 108.800 -0.238 0.000 2.425 55 G HA2 -0.075 3.885 3.960 0.001 0.000 0.213 55 G HA3 -0.075 3.885 3.960 0.001 0.000 0.213 55 G C 1.696 176.554 174.900 -0.069 0.000 1.201 55 G CA 1.777 46.805 45.100 -0.120 0.000 0.799 55 G HN 0.619 nan 8.290 nan 0.000 0.534 56 T N -3.000 111.519 114.554 -0.059 0.000 3.044 56 T HA 0.367 4.717 4.350 0.001 0.000 0.255 56 T C 1.961 176.649 174.700 -0.020 0.000 1.073 56 T CA 1.107 63.196 62.100 -0.018 0.000 1.125 56 T CB 0.181 69.057 68.868 0.014 0.000 0.908 56 T HN 1.465 nan 8.240 nan 0.000 0.480 57 G N 1.552 110.314 108.800 -0.063 0.000 2.176 57 G HA2 -0.243 3.718 3.960 0.001 0.000 0.253 57 G HA3 -0.243 3.718 3.960 0.001 0.000 0.253 57 G C -0.125 174.760 174.900 -0.024 0.000 0.979 57 G CA -0.089 44.988 45.100 -0.038 0.000 0.641 57 G HN 0.688 nan 8.290 nan 0.000 0.530 58 N N 0.446 119.131 118.700 -0.024 0.000 2.508 58 N HA 0.471 5.212 4.740 0.001 0.000 0.264 58 N C -0.328 175.206 175.510 0.041 0.000 1.216 58 N CA 0.606 53.690 53.050 0.058 0.000 0.943 58 N CB 0.691 39.262 38.487 0.140 0.000 1.113 58 N HN 0.102 nan 8.380 nan 0.000 0.447 59 T N 1.664 116.325 114.554 0.179 0.000 2.841 59 T HA 0.355 4.706 4.350 0.001 0.000 0.283 59 T C -0.686 174.227 174.700 0.354 0.000 1.000 59 T CA -0.532 61.726 62.100 0.262 0.000 0.977 59 T CB 1.160 70.221 68.868 0.321 0.000 0.979 59 T HN 0.310 nan 8.240 nan 0.000 0.446 60 K N 2.193 122.842 120.400 0.415 0.000 2.422 60 K HA 0.665 4.986 4.320 0.001 0.000 0.251 60 K C -1.580 175.225 176.600 0.342 0.000 0.933 60 K CA -0.843 55.647 56.287 0.338 0.000 0.798 60 K CB 1.880 34.646 32.500 0.443 0.000 1.238 60 K HN 0.681 nan 8.250 nan 0.000 0.428 61 Y N -2.102 118.358 120.300 0.265 0.000 2.670 61 Y HA 0.465 5.016 4.550 0.002 0.000 0.334 61 Y C -0.582 175.435 175.900 0.196 0.000 1.185 61 Y CA -1.276 56.903 58.100 0.132 0.000 1.053 61 Y CB 1.155 39.815 38.460 0.333 0.000 1.298 61 Y HN 0.346 nan 8.280 nan 0.000 0.459 62 S N 1.221 117.163 115.700 0.403 0.000 2.528 62 S HA 0.096 4.567 4.470 0.001 0.000 0.277 62 S C 0.633 175.536 174.600 0.504 0.000 1.297 62 S CA -0.507 57.984 58.200 0.485 0.000 1.052 62 S CB 0.597 64.107 63.200 0.517 0.000 0.917 62 S HN 0.711 nan 8.310 nan 0.000 0.492 63 Q N 3.387 123.391 119.800 0.340 0.000 2.500 63 Q HA -0.047 4.294 4.340 0.001 0.000 0.213 63 Q C 1.248 177.313 176.000 0.109 0.000 0.974 63 Q CA 0.833 56.794 55.803 0.263 0.000 0.918 63 Q CB -0.134 28.709 28.738 0.174 0.000 0.980 63 Q HN 0.565 nan 8.270 nan 0.000 0.505 64 K N -0.239 120.147 120.400 -0.024 0.000 2.147 64 K HA -0.095 4.226 4.320 0.001 0.000 0.205 64 K C 0.928 177.183 176.600 -0.574 0.000 1.049 64 K CA 0.911 56.989 56.287 -0.349 0.000 0.936 64 K CB -0.094 32.052 32.500 -0.590 0.000 0.722 64 K HN 0.143 nan 8.250 nan 0.000 0.446 65 F N 0.314 120.331 119.950 0.110 0.000 2.684 65 F HA 0.245 4.772 4.527 0.001 0.000 0.298 65 F C 0.362 176.133 175.800 -0.049 0.000 1.120 65 F CA -0.769 57.243 58.000 0.020 0.000 1.332 65 F CB -0.093 38.899 39.000 -0.013 0.000 0.986 65 F HN -0.216 nan 8.300 nan 0.000 0.524 66 R N 0.783 121.352 120.500 0.116 0.000 2.486 66 R HA 0.237 4.577 4.340 0.001 0.000 0.303 66 R C 1.408 177.717 176.300 0.014 0.000 0.958 66 R CA 1.385 57.555 56.100 0.118 0.000 1.077 66 R CB -0.146 30.253 30.300 0.166 0.000 0.921 66 R HN 0.603 nan 8.270 nan 0.000 0.406 67 G N 4.090 112.856 108.800 -0.058 0.000 2.253 67 G HA2 -0.363 3.598 3.960 0.001 0.000 0.251 67 G HA3 -0.363 3.598 3.960 0.001 0.000 0.251 67 G C 0.613 175.456 174.900 -0.095 0.000 0.998 67 G CA 0.559 45.625 45.100 -0.057 0.000 0.621 67 G HN 0.710 nan 8.290 nan 0.000 0.524 68 R N -0.717 119.721 120.500 -0.103 0.000 2.549 68 R HA 0.662 5.003 4.340 0.001 0.000 0.344 68 R C 0.128 176.309 176.300 -0.198 0.000 0.979 68 R CA 0.151 56.184 56.100 -0.112 0.000 1.140 68 R CB 0.707 30.987 30.300 -0.033 0.000 1.377 68 R HN 0.558 nan 8.270 nan 0.000 0.541 69 V N 1.774 121.497 119.914 -0.319 0.000 2.513 69 V HA 0.558 4.678 4.120 0.001 0.000 0.299 69 V C -0.927 174.748 176.094 -0.699 0.000 1.035 69 V CA -0.215 61.762 62.300 -0.539 0.000 0.889 69 V CB 2.101 33.601 31.823 -0.537 0.000 0.988 69 V HN 0.461 nan 8.190 nan 0.000 0.440 70 T N 4.373 118.448 114.554 -0.799 0.000 2.900 70 T HA 0.735 5.086 4.350 0.001 0.000 0.295 70 T C -1.132 173.020 174.700 -0.914 0.000 1.044 70 T CA -0.369 61.325 62.100 -0.676 0.000 0.995 70 T CB 1.582 70.230 68.868 -0.366 0.000 1.072 70 T HN 0.321 nan 8.240 nan 0.000 0.473 71 F N 0.503 120.346 119.950 -0.178 0.000 2.529 71 F HA 0.698 5.226 4.527 0.001 0.000 0.320 71 F C 0.410 176.175 175.800 -0.058 0.000 1.118 71 F CA -0.624 57.270 58.000 -0.176 0.000 0.915 71 F CB 2.678 41.599 39.000 -0.132 0.000 1.161 71 F HN 0.565 nan 8.300 nan 0.000 0.445 72 T N 2.350 117.008 114.554 0.173 0.000 2.909 72 T HA 0.751 5.102 4.350 0.001 0.000 0.299 72 T C -1.161 173.710 174.700 0.285 0.000 1.073 72 T CA -1.079 61.137 62.100 0.193 0.000 0.999 72 T CB 2.185 71.142 68.868 0.148 0.000 1.098 72 T HN 0.601 nan 8.240 nan 0.000 0.477 73 R N 0.636 121.283 120.500 0.245 0.000 2.621 73 R HA 0.714 5.055 4.340 0.001 0.000 0.284 73 R C -1.710 174.753 176.300 0.270 0.000 0.998 73 R CA -0.931 55.335 56.100 0.278 0.000 0.895 73 R CB 0.803 31.285 30.300 0.302 0.000 1.195 73 R HN 0.353 nan 8.270 nan 0.000 0.450 74 D N 1.560 122.110 120.400 0.250 0.000 2.443 74 D HA 0.125 4.766 4.640 0.001 0.000 0.221 74 D C 0.158 176.530 176.300 0.120 0.000 1.097 74 D CA -0.175 53.933 54.000 0.179 0.000 0.865 74 D CB 1.728 42.642 40.800 0.190 0.000 1.034 74 D HN 0.631 nan 8.370 nan 0.000 0.511 75 T N 1.534 116.216 114.554 0.215 0.000 2.833 75 T HA -0.155 4.196 4.350 0.001 0.000 0.269 75 T C 1.824 176.577 174.700 0.088 0.000 1.054 75 T CA 2.138 64.417 62.100 0.298 0.000 1.135 75 T CB 0.168 69.179 68.868 0.239 0.000 0.869 75 T HN 0.483 nan 8.240 nan 0.000 0.466 76 S N 1.159 116.877 115.700 0.031 0.000 2.357 76 S HA 0.143 4.613 4.470 0.001 0.000 0.221 76 S C 2.335 176.886 174.600 -0.082 0.000 1.031 76 S CA 0.865 59.057 58.200 -0.013 0.000 0.982 76 S CB -0.690 62.509 63.200 -0.001 0.000 0.853 76 S HN 0.510 nan 8.310 nan 0.000 0.458 77 A N 0.679 123.439 122.820 -0.101 0.000 2.235 77 A HA 0.333 4.654 4.320 0.001 0.000 0.208 77 A C 1.126 178.517 177.584 -0.322 0.000 1.172 77 A CA 0.783 52.730 52.037 -0.150 0.000 0.786 77 A CB -1.149 17.805 19.000 -0.076 0.000 0.804 77 A HN 0.529 nan 8.150 nan 0.000 0.479 78 T N 1.025 115.251 114.554 -0.547 0.000 3.882 78 T HA -0.135 4.216 4.350 0.001 0.000 0.366 78 T C 0.069 174.088 174.700 -1.135 0.000 0.760 78 T CA 1.345 62.693 62.100 -1.255 0.000 1.931 78 T CB -1.732 66.683 68.868 -0.756 0.000 1.807 78 T HN 0.593 nan 8.240 nan 0.000 0.790 79 T N 1.161 115.253 114.554 -0.769 0.000 2.861 79 T HA 0.755 5.106 4.350 0.001 0.000 0.287 79 T C -0.040 174.417 174.700 -0.406 0.000 1.003 79 T CA -0.089 61.696 62.100 -0.525 0.000 0.977 79 T CB 1.979 70.567 68.868 -0.467 0.000 0.996 79 T HN 0.510 nan 8.240 nan 0.000 0.448 80 A N 2.462 125.119 122.820 -0.272 0.000 2.354 80 A HA 0.931 5.251 4.320 0.001 0.000 0.321 80 A C -1.742 175.713 177.584 -0.215 0.000 1.125 80 A CA -0.707 51.308 52.037 -0.037 0.000 0.799 80 A CB 0.963 20.164 19.000 0.334 0.000 1.293 80 A HN 0.806 nan 8.150 nan 0.000 0.452 81 Y N -0.230 120.210 120.300 0.235 0.000 2.553 81 Y HA 0.666 5.217 4.550 0.001 0.000 0.347 81 Y C -0.122 175.535 175.900 -0.406 0.000 1.019 81 Y CA -0.786 57.296 58.100 -0.029 0.000 1.032 81 Y CB 2.222 40.633 38.460 -0.080 0.000 1.284 81 Y HN 0.703 nan 8.280 nan 0.000 0.466 82 M N 1.829 121.054 119.600 -0.625 0.000 2.326 82 M HA 0.747 5.228 4.480 0.001 0.000 0.306 82 M C -1.054 174.899 176.300 -0.578 0.000 1.054 82 M CA -0.460 54.301 55.300 -0.898 0.000 0.922 82 M CB 1.813 33.524 32.600 -1.483 0.000 1.632 82 M HN 0.897 nan 8.290 nan 0.000 0.436 83 G N 4.290 112.756 108.800 -0.558 0.000 2.372 83 G HA2 0.618 4.579 3.960 0.001 0.000 0.323 83 G HA3 0.618 4.579 3.960 0.001 0.000 0.323 83 G C -2.069 172.563 174.900 -0.447 0.000 1.152 83 G CA -0.467 44.383 45.100 -0.417 0.000 0.906 83 G HN 0.611 nan 8.290 nan 0.000 0.460 84 L N 2.106 123.113 121.223 -0.361 0.000 2.404 84 L HA 0.633 4.973 4.340 0.001 0.000 0.272 84 L C -0.031 176.716 176.870 -0.204 0.000 0.980 84 L CA -0.469 54.188 54.840 -0.306 0.000 0.836 84 L CB 1.661 43.520 42.059 -0.332 0.000 1.238 84 L HN 0.443 nan 8.230 nan 0.000 0.408 85 S N 1.761 117.366 115.700 -0.157 0.000 2.713 85 S HA 0.572 5.043 4.470 0.001 0.000 0.283 85 S C 0.253 174.816 174.600 -0.061 0.000 1.161 85 S CA -0.399 57.735 58.200 -0.110 0.000 0.999 85 S CB 1.357 64.492 63.200 -0.108 0.000 1.039 85 S HN 0.694 nan 8.310 nan 0.000 0.548 86 S N 0.482 116.155 115.700 -0.045 0.000 3.524 86 S HA -0.141 4.330 4.470 0.001 0.000 0.377 86 S C -0.011 174.589 174.600 0.001 0.000 0.949 86 S CA -0.009 58.180 58.200 -0.019 0.000 1.264 86 S CB -1.627 61.565 63.200 -0.013 0.000 0.918 86 S HN 0.546 nan 8.310 nan 0.000 0.517 87 L N 1.496 122.715 121.223 -0.006 0.000 2.534 87 L HA 0.126 4.467 4.340 0.001 0.000 0.271 87 L C 1.249 178.140 176.870 0.035 0.000 1.178 87 L CA 0.657 55.506 54.840 0.014 0.000 0.907 87 L CB 0.187 42.245 42.059 -0.002 0.000 1.164 87 L HN 0.359 nan 8.230 nan 0.000 0.482 88 R N 4.378 124.912 120.500 0.057 0.000 2.573 88 R HA 0.253 4.594 4.340 0.001 0.000 0.272 88 R C -1.535 174.810 176.300 0.076 0.000 1.009 88 R CA -1.757 54.380 56.100 0.061 0.000 1.059 88 R CB 1.078 31.416 30.300 0.064 0.000 1.112 88 R HN 0.269 nan 8.270 nan 0.000 0.517 89 P HA -0.257 nan 4.420 nan 0.000 0.218 89 P C 0.534 177.892 177.300 0.098 0.000 1.152 89 P CA 1.444 64.594 63.100 0.084 0.000 0.857 89 P CB 0.155 31.897 31.700 0.070 0.000 0.787 90 E N -1.248 119.009 120.200 0.096 0.000 2.516 90 E HA -0.124 4.227 4.350 0.001 0.000 0.199 90 E C 0.331 177.016 176.600 0.142 0.000 1.069 90 E CA 0.779 57.244 56.400 0.108 0.000 0.876 90 E CB -0.621 29.137 29.700 0.097 0.000 0.843 90 E HN 0.302 nan 8.360 nan 0.000 0.530 91 D N 1.531 122.027 120.400 0.160 0.000 2.339 91 D HA 0.025 4.666 4.640 0.001 0.000 0.217 91 D C -0.207 176.237 176.300 0.239 0.000 1.050 91 D CA 0.246 54.382 54.000 0.226 0.000 0.856 91 D CB 0.361 41.282 40.800 0.201 0.000 0.922 91 D HN 0.019 nan 8.370 nan 0.000 0.518 92 T N 1.503 116.159 114.554 0.170 0.000 2.784 92 T HA 0.461 4.811 4.350 0.001 0.000 0.291 92 T C 0.237 175.013 174.700 0.126 0.000 0.942 92 T CA 0.014 62.208 62.100 0.156 0.000 1.161 92 T CB 0.854 69.799 68.868 0.128 0.000 0.885 92 T HN 0.139 nan 8.240 nan 0.000 0.534 93 A N 3.139 126.032 122.820 0.121 0.000 2.515 93 A HA 0.626 4.946 4.320 0.001 0.000 0.292 93 A C -1.241 176.280 177.584 -0.106 0.000 1.065 93 A CA -0.798 51.210 52.037 -0.048 0.000 0.641 93 A CB 0.882 19.754 19.000 -0.213 0.000 1.306 93 A HN 0.538 nan 8.150 nan 0.000 0.441 94 V N 1.248 121.029 119.914 -0.221 0.000 2.383 94 V HA 0.405 4.526 4.120 0.001 0.000 0.275 94 V C -1.213 174.588 176.094 -0.489 0.000 1.036 94 V CA -0.077 62.060 62.300 -0.271 0.000 0.889 94 V CB 0.396 32.035 31.823 -0.307 0.000 0.985 94 V HN 0.628 nan 8.190 nan 0.000 0.459 95 Y N 4.830 125.035 120.300 -0.157 0.000 2.341 95 Y HA 0.553 5.103 4.550 0.001 0.000 0.340 95 Y C -0.205 175.669 175.900 -0.043 0.000 0.997 95 Y CA -0.501 57.602 58.100 0.005 0.000 1.149 95 Y CB 0.782 39.311 38.460 0.114 0.000 1.171 95 Y HN 0.530 nan 8.280 nan 0.000 0.494 96 Y N 1.874 122.342 120.300 0.280 0.000 2.409 96 Y HA 0.520 5.071 4.550 0.001 0.000 0.339 96 Y C 0.297 176.164 175.900 -0.056 0.000 1.033 96 Y CA -1.464 56.756 58.100 0.200 0.000 1.094 96 Y CB 1.131 39.821 38.460 0.383 0.000 1.210 96 Y HN 0.673 nan 8.280 nan 0.000 0.456 97 c N 0.767 119.255 118.600 -0.186 0.000 2.366 97 c HA 1.008 5.579 4.570 0.001 0.000 0.345 97 c C 0.016 173.801 174.090 -0.509 0.000 1.209 97 c CA -0.771 55.080 56.329 -0.797 0.000 2.050 97 c CB 0.124 41.943 42.510 -1.151 0.000 2.359 97 c HN 1.014 nan 8.230 nan 0.000 0.527 98 A N 2.531 124.940 122.820 -0.685 0.000 2.549 98 A HA 0.796 5.117 4.320 0.001 0.000 0.297 98 A C -0.693 176.587 177.584 -0.507 0.000 1.061 98 A CA -0.660 50.924 52.037 -0.756 0.000 0.690 98 A CB 1.101 19.170 19.000 -1.552 0.000 1.287 98 A HN 1.010 nan 8.150 nan 0.000 0.402 99 R N 0.810 121.128 120.500 -0.303 0.000 2.357 99 R HA 0.331 4.671 4.340 0.001 0.000 0.296 99 R C -1.040 175.259 176.300 -0.001 0.000 1.052 99 R CA -0.389 55.608 56.100 -0.170 0.000 0.988 99 R CB 0.723 30.878 30.300 -0.242 0.000 1.025 99 R HN 0.765 nan 8.270 nan 0.000 0.469 100 D N 5.322 125.801 120.400 0.132 0.000 2.339 100 D HA 0.146 4.787 4.640 0.001 0.000 0.241 100 D C -1.821 174.583 176.300 0.173 0.000 1.183 100 D CA -2.419 51.757 54.000 0.293 0.000 0.859 100 D CB 1.662 42.720 40.800 0.430 0.000 1.067 100 D HN 0.269 nan 8.370 nan 0.000 0.484 101 P HA -0.101 nan 4.420 nan 0.000 0.223 101 P C -0.019 177.111 177.300 -0.283 0.000 1.144 101 P CA 1.150 64.069 63.100 -0.301 0.000 0.783 101 P CB -0.001 31.200 31.700 -0.831 0.000 0.771 102 Y N -3.040 117.381 120.300 0.202 0.000 2.471 102 Y HA 0.436 4.987 4.550 0.001 0.000 0.249 102 Y C 1.891 177.831 175.900 0.067 0.000 1.116 102 Y CA 0.088 58.241 58.100 0.087 0.000 1.240 102 Y CB -0.410 38.081 38.460 0.051 0.000 1.251 102 Y HN -0.071 nan 8.280 nan 0.000 0.527 103 G N 0.522 109.484 108.800 0.271 0.000 2.166 103 G HA2 -0.299 3.662 3.960 0.001 0.000 0.260 103 G HA3 -0.299 3.662 3.960 0.001 0.000 0.260 103 G C 1.269 176.367 174.900 0.329 0.000 0.986 103 G CA 0.571 45.850 45.100 0.299 0.000 0.683 103 G HN 0.663 nan 8.290 nan 0.000 0.527 104 G N -1.515 107.380 108.800 0.158 0.000 2.833 104 G HA2 0.530 4.491 3.960 0.001 0.000 0.210 104 G HA3 0.530 4.491 3.960 0.001 0.000 0.210 104 G C 1.565 176.138 174.900 -0.546 0.000 1.139 104 G CA 1.736 46.789 45.100 -0.078 0.000 0.771 104 G HN 1.895 nan 8.290 nan 0.000 0.535 105 G N -0.242 108.059 108.800 -0.831 0.000 2.376 105 G HA2 -0.211 3.749 3.960 0.001 0.000 0.208 105 G HA3 -0.211 3.749 3.960 0.001 0.000 0.208 105 G C 0.333 174.940 174.900 -0.488 0.000 1.032 105 G CA 0.184 44.348 45.100 -1.559 0.000 0.641 105 G HN 0.518 nan 8.290 nan 0.000 0.503 106 K N 1.556 121.807 120.400 -0.249 0.000 2.404 106 K HA 0.612 4.933 4.320 0.001 0.000 0.257 106 K C -0.231 176.356 176.600 -0.022 0.000 1.026 106 K CA 0.377 56.581 56.287 -0.138 0.000 0.951 106 K CB 0.952 33.338 32.500 -0.191 0.000 1.203 106 K HN 0.689 nan 8.250 nan 0.000 0.446 107 S N 1.614 117.351 115.700 0.061 0.000 2.636 107 S HA 0.297 4.768 4.470 0.001 0.000 0.268 107 S C -0.814 173.759 174.600 -0.045 0.000 1.159 107 S CA -1.179 57.104 58.200 0.139 0.000 0.815 107 S CB 1.110 64.554 63.200 0.406 0.000 1.130 107 S HN 0.496 nan 8.310 nan 0.000 0.471 108 E N 0.367 120.529 120.200 -0.062 0.000 2.376 108 E HA 0.370 4.721 4.350 0.001 0.000 0.254 108 E C -1.337 175.171 176.600 -0.154 0.000 1.213 108 E CA -0.310 55.909 56.400 -0.302 0.000 0.945 108 E CB 0.070 29.684 29.700 -0.145 0.000 1.057 108 E HN 0.532 nan 8.360 nan 0.000 0.479 109 F N 1.231 121.128 119.950 -0.088 0.000 2.445 109 F HA 0.175 4.703 4.527 0.001 0.000 0.348 109 F C 0.528 176.231 175.800 -0.161 0.000 1.125 109 F CA -1.585 56.293 58.000 -0.203 0.000 0.983 109 F CB 1.226 39.924 39.000 -0.503 0.000 1.198 109 F HN 0.415 nan 8.300 nan 0.000 0.436 110 D N 0.525 120.875 120.400 -0.084 0.000 2.271 110 D HA -0.064 4.577 4.640 0.001 0.000 0.206 110 D C -0.224 175.792 176.300 -0.474 0.000 0.967 110 D CA 0.954 54.792 54.000 -0.270 0.000 0.867 110 D CB -0.151 40.410 40.800 -0.398 0.000 0.960 110 D HN 0.293 nan 8.370 nan 0.000 0.509 111 Y N -0.903 119.377 120.300 -0.032 0.000 2.409 111 Y HA 0.444 4.994 4.550 0.001 0.000 0.343 111 Y C -0.718 175.201 175.900 0.032 0.000 0.973 111 Y CA -1.248 56.867 58.100 0.026 0.000 1.064 111 Y CB 1.313 39.712 38.460 -0.102 0.000 1.207 111 Y HN -0.211 nan 8.280 nan 0.000 0.452 112 W N 1.304 122.652 121.300 0.079 0.000 2.627 112 W HA 0.684 5.345 4.660 0.002 0.000 0.339 112 W C 0.499 177.060 176.519 0.071 0.000 1.058 112 W CA -0.975 56.387 57.345 0.029 0.000 1.223 112 W CB 1.350 30.777 29.460 -0.056 0.000 1.389 112 W HN 0.691 nan 8.180 nan 0.000 0.541 113 G N 1.176 110.156 108.800 0.300 0.000 2.621 113 G HA2 0.221 4.181 3.960 0.001 0.000 0.271 113 G HA3 0.221 4.181 3.960 0.001 0.000 0.271 113 G C 0.548 175.665 174.900 0.362 0.000 1.236 113 G CA -0.355 44.887 45.100 0.236 0.000 0.958 113 G HN 0.500 nan 8.290 nan 0.000 0.512 114 Q N -0.480 119.477 119.800 0.261 0.000 2.425 114 Q HA 0.274 4.615 4.340 0.001 0.000 0.204 114 Q C 0.786 176.933 176.000 0.245 0.000 0.933 114 Q CA 0.840 56.801 55.803 0.264 0.000 0.939 114 Q CB -0.142 28.680 28.738 0.141 0.000 1.044 114 Q HN 1.842 nan 8.270 nan 0.000 0.513 115 G N 1.050 109.929 108.800 0.131 0.000 2.719 115 G HA2 -0.104 3.857 3.960 0.001 0.000 0.686 115 G HA3 -0.104 3.857 3.960 0.001 0.000 0.686 115 G C -0.687 174.167 174.900 -0.077 0.000 1.201 115 G CA -0.211 44.748 45.100 -0.235 0.000 0.768 115 G HN 0.634 nan 8.290 nan 0.000 0.629 116 T N 0.602 115.134 114.554 -0.037 0.000 2.881 116 T HA 0.636 4.986 4.350 0.001 0.000 0.290 116 T C 0.025 174.765 174.700 0.066 0.000 1.000 116 T CA -0.810 61.307 62.100 0.029 0.000 0.978 116 T CB 1.533 70.443 68.868 0.070 0.000 0.997 116 T HN 1.151 nan 8.240 nan 0.000 0.443 117 L N 4.955 126.195 121.223 0.029 0.000 2.313 117 L HA 0.577 4.917 4.340 0.001 0.000 0.282 117 L C -0.759 176.155 176.870 0.073 0.000 1.092 117 L CA -0.612 54.255 54.840 0.045 0.000 0.831 117 L CB 1.004 43.058 42.059 -0.008 0.000 1.159 117 L HN 0.601 nan 8.230 nan 0.000 0.442 118 V N 4.006 124.011 119.914 0.152 0.000 2.417 118 V HA 0.370 4.490 4.120 0.001 0.000 0.291 118 V C 0.136 176.292 176.094 0.104 0.000 1.024 118 V CA -0.440 61.917 62.300 0.094 0.000 0.861 118 V CB 1.997 33.848 31.823 0.046 0.000 0.985 118 V HN 0.744 nan 8.190 nan 0.000 0.436 119 T N 4.432 119.020 114.554 0.057 0.000 2.797 119 T HA 0.512 4.862 4.350 0.001 0.000 0.279 119 T C -0.366 174.391 174.700 0.096 0.000 0.991 119 T CA -0.327 61.819 62.100 0.076 0.000 0.979 119 T CB 1.598 70.474 68.868 0.012 0.000 0.943 119 T HN 0.332 nan 8.240 nan 0.000 0.444 120 V N 3.383 123.368 119.914 0.118 0.000 2.333 120 V HA 0.706 4.826 4.120 0.001 0.000 0.274 120 V C 0.126 176.301 176.094 0.133 0.000 1.028 120 V CA -0.279 62.084 62.300 0.105 0.000 0.851 120 V CB 1.056 32.932 31.823 0.088 0.000 1.000 120 V HN 0.911 nan 8.190 nan 0.000 0.456 121 S N 2.699 118.488 115.700 0.148 0.000 2.565 121 S HA 0.428 4.898 4.470 0.001 0.000 0.269 121 S C 0.609 175.282 174.600 0.122 0.000 1.153 121 S CA 0.048 58.348 58.200 0.166 0.000 0.835 121 S CB 2.224 65.616 63.200 0.319 0.000 1.122 121 S HN 0.737 nan 8.310 nan 0.000 0.462 122 S N 1.329 117.069 115.700 0.067 0.000 2.556 122 S HA 0.437 4.908 4.470 0.001 0.000 0.216 122 S C 0.748 175.360 174.600 0.019 0.000 0.970 122 S CA 0.090 58.314 58.200 0.040 0.000 0.912 122 S CB -0.018 63.190 63.200 0.014 0.000 0.790 122 S HN 0.997 nan 8.310 nan 0.000 0.504 123 A N 2.102 124.914 122.820 -0.014 0.000 2.407 123 A HA 0.578 4.899 4.320 0.001 0.000 0.248 123 A C 0.562 178.176 177.584 0.050 0.000 1.082 123 A CA -0.433 51.528 52.037 -0.126 0.000 0.785 123 A CB 0.142 18.807 19.000 -0.557 0.000 1.020 123 A HN 0.335 nan 8.150 nan 0.000 0.489 124 S N 0.693 116.419 115.700 0.044 0.000 2.603 124 S HA 0.331 4.802 4.470 0.001 0.000 0.268 124 S C 0.479 175.239 174.600 0.266 0.000 1.317 124 S CA -0.369 57.908 58.200 0.128 0.000 1.012 124 S CB 0.614 63.862 63.200 0.080 0.000 0.926 124 S HN 0.749 nan 8.310 nan 0.000 0.539 125 T N 2.842 117.552 114.554 0.260 0.000 2.901 125 T HA 0.248 4.598 4.350 0.001 0.000 0.301 125 T C 0.063 174.921 174.700 0.264 0.000 1.012 125 T CA 0.015 62.298 62.100 0.305 0.000 1.135 125 T CB 0.136 69.115 68.868 0.186 0.000 0.936 125 T HN 0.457 nan 8.240 nan 0.000 0.539 126 K N 1.788 122.384 120.400 0.327 0.000 2.471 126 K HA 0.550 4.871 4.320 0.001 0.000 0.252 126 K C 0.069 176.817 176.600 0.247 0.000 0.938 126 K CA -0.679 55.749 56.287 0.235 0.000 0.796 126 K CB 1.463 34.081 32.500 0.196 0.000 1.161 126 K HN 0.761 nan 8.250 nan 0.000 0.425 127 G N 3.746 112.660 108.800 0.190 0.000 2.507 127 G HA2 0.407 4.368 3.960 0.001 0.000 0.271 127 G HA3 0.407 4.368 3.960 0.001 0.000 0.271 127 G C -2.460 172.453 174.900 0.021 0.000 1.189 127 G CA -1.077 44.114 45.100 0.151 0.000 0.859 127 G HN 0.428 nan 8.290 nan 0.000 0.542 128 P HA 0.332 nan 4.420 nan 0.000 0.278 128 P C -0.561 176.673 177.300 -0.109 0.000 1.266 128 P CA -0.490 62.573 63.100 -0.061 0.000 0.807 128 P CB 1.500 33.082 31.700 -0.197 0.000 1.094 129 S N -0.350 115.249 115.700 -0.167 0.000 2.454 129 S HA 0.441 4.912 4.470 0.001 0.000 0.306 129 S C -0.324 173.947 174.600 -0.548 0.000 1.100 129 S CA -0.596 57.359 58.200 -0.408 0.000 1.087 129 S CB 0.867 63.761 63.200 -0.511 0.000 1.019 129 S HN 0.172 nan 8.310 nan 0.000 0.480 130 V N 4.270 123.855 119.914 -0.549 0.000 2.435 130 V HA 0.598 4.719 4.120 0.001 0.000 0.290 130 V C -1.112 174.711 176.094 -0.452 0.000 1.030 130 V CA -0.525 61.551 62.300 -0.373 0.000 0.881 130 V CB 0.690 32.388 31.823 -0.208 0.000 0.983 130 V HN 0.738 nan 8.190 nan 0.000 0.445 131 F N 4.614 124.584 119.950 0.033 0.000 2.540 131 F HA 0.638 5.166 4.527 0.001 0.000 0.317 131 F C -2.470 173.363 175.800 0.055 0.000 1.104 131 F CA -2.852 55.171 58.000 0.039 0.000 0.913 131 F CB 2.058 41.082 39.000 0.041 0.000 1.170 131 F HN 0.293 nan 8.300 nan 0.000 0.450 132 P HA 0.295 nan 4.420 nan 0.000 0.275 132 P C -0.845 176.558 177.300 0.173 0.000 1.227 132 P CA -0.211 63.004 63.100 0.191 0.000 0.781 132 P CB 0.686 32.482 31.700 0.160 0.000 0.906 133 L N 1.956 123.278 121.223 0.166 0.000 2.335 133 L HA 0.509 4.850 4.340 0.001 0.000 0.268 133 L C 0.484 177.418 176.870 0.108 0.000 1.037 133 L CA -0.907 54.006 54.840 0.121 0.000 0.895 133 L CB 0.682 42.814 42.059 0.122 0.000 1.266 133 L HN 0.354 nan 8.230 nan 0.000 0.439 134 A N 5.353 128.226 122.820 0.089 0.000 2.454 134 A HA 0.484 4.805 4.320 0.001 0.000 0.260 134 A C -2.099 175.516 177.584 0.052 0.000 1.106 134 A CA -1.060 51.024 52.037 0.079 0.000 0.780 134 A CB -0.340 18.703 19.000 0.070 0.000 1.044 134 A HN 0.390 nan 8.150 nan 0.000 0.498 135 P HA 0.168 nan 4.420 nan 0.000 0.267 135 P C 0.187 177.500 177.300 0.022 0.000 1.209 135 P CA 0.595 63.705 63.100 0.017 0.000 0.763 135 P CB 0.466 32.166 31.700 0.000 0.000 0.816 136 S N 1.788 117.495 115.700 0.013 0.000 3.654 136 S HA -0.147 4.323 4.470 0.001 0.000 0.640 136 S C 0.138 174.748 174.600 0.016 0.000 2.223 136 S CA 0.595 58.803 58.200 0.012 0.000 2.391 136 S CB -1.446 61.762 63.200 0.014 0.000 0.328 136 S HN 0.746 nan 8.310 nan 0.000 1.790 137 S N 1.012 116.720 115.700 0.013 0.000 2.777 137 S HA 0.357 4.828 4.470 0.001 0.000 0.140 137 S C -0.742 173.865 174.600 0.011 0.000 1.233 137 S CA 0.165 58.373 58.200 0.013 0.000 1.157 137 S CB 0.053 63.259 63.200 0.010 0.000 1.600 137 S HN 0.921 nan 8.310 nan 0.000 0.432 138 K N 1.520 121.928 120.400 0.013 0.000 4.838 138 K HA -0.185 4.136 4.320 0.001 0.000 0.300 138 K C -0.106 176.499 176.600 0.008 0.000 0.861 138 K CA 1.079 57.373 56.287 0.012 0.000 0.929 138 K CB -1.384 31.122 32.500 0.011 0.000 1.772 138 K HN 0.500 nan 8.250 nan 0.000 0.422 139 S N 0.891 116.596 115.700 0.008 0.000 2.655 139 S HA 0.023 4.494 4.470 0.001 0.000 0.231 139 S C 1.060 175.663 174.600 0.004 0.000 1.044 139 S CA 0.479 58.682 58.200 0.005 0.000 0.910 139 S CB 0.107 63.309 63.200 0.003 0.000 0.833 139 S HN 0.764 nan 8.310 nan 0.000 0.581 140 T N 2.157 116.714 114.554 0.005 0.000 13.359 140 T HA -0.276 4.074 4.350 0.001 0.000 0.419 140 T C 0.558 175.259 174.700 0.003 0.000 1.441 140 T CA 1.735 63.838 62.100 0.005 0.000 2.357 140 T CB -1.924 66.949 68.868 0.008 0.000 2.803 140 T HN 0.466 nan 8.240 nan 0.000 0.589 141 S N 2.444 118.146 115.700 0.003 0.000 3.899 141 S HA 0.288 4.759 4.470 0.001 0.000 0.465 141 S C 1.242 175.843 174.600 0.001 0.000 0.974 141 S CA 0.939 59.140 58.200 0.003 0.000 1.596 141 S CB -0.561 62.640 63.200 0.003 0.000 0.943 141 S HN 1.280 nan 8.310 nan 0.000 0.575 142 G N 1.533 110.334 108.800 0.001 0.000 4.455 142 G HA2 0.360 4.321 3.960 0.001 0.000 0.182 142 G HA3 0.360 4.321 3.960 0.001 0.000 0.182 142 G C 0.459 175.358 174.900 -0.000 0.000 1.631 142 G CA 0.334 45.434 45.100 0.000 0.000 0.878 142 G HN 1.367 nan 8.290 nan 0.000 0.295 143 G N -1.052 107.747 108.800 -0.001 0.000 4.003 143 G HA2 0.316 4.277 3.960 0.001 0.000 0.204 143 G HA3 0.316 4.277 3.960 0.001 0.000 0.204 143 G C 0.341 175.237 174.900 -0.006 0.000 1.077 143 G CA 1.054 46.153 45.100 -0.001 0.000 0.872 143 G HN 1.609 nan 8.290 nan 0.000 0.350 144 T N 0.213 114.760 114.554 -0.011 0.000 2.895 144 T HA 0.863 5.213 4.350 0.001 0.000 0.283 144 T C 0.009 174.692 174.700 -0.027 0.000 1.014 144 T CA 0.247 62.333 62.100 -0.023 0.000 1.037 144 T CB 2.403 71.256 68.868 -0.026 0.000 1.006 144 T HN 1.446 nan 8.240 nan 0.000 0.468 145 A N 0.921 123.714 122.820 -0.045 0.000 2.435 145 A HA 1.018 5.338 4.320 0.001 0.000 0.296 145 A C -0.678 176.856 177.584 -0.083 0.000 1.147 145 A CA -0.961 51.046 52.037 -0.049 0.000 0.775 145 A CB 1.341 20.316 19.000 -0.043 0.000 1.340 145 A HN 1.465 nan 8.150 nan 0.000 0.427 146 A N -0.289 122.484 122.820 -0.080 0.000 2.498 146 A HA 0.810 5.130 4.320 0.001 0.000 0.298 146 A C -1.033 176.487 177.584 -0.106 0.000 1.075 146 A CA -0.386 51.584 52.037 -0.111 0.000 0.714 146 A CB 1.045 20.011 19.000 -0.056 0.000 1.299 146 A HN 2.074 nan 8.150 nan 0.000 0.407 147 L N -1.129 119.993 121.223 -0.168 0.000 2.415 147 L HA 1.086 5.427 4.340 0.001 0.000 0.256 147 L C 0.004 176.823 176.870 -0.085 0.000 1.010 147 L CA -0.119 54.654 54.840 -0.110 0.000 0.826 147 L CB 1.688 43.649 42.059 -0.164 0.000 1.405 147 L HN 1.421 nan 8.230 nan 0.000 0.410 148 G N -1.060 107.817 108.800 0.128 0.000 2.554 148 G HA2 0.588 4.548 3.960 0.001 0.000 0.306 148 G HA3 0.588 4.548 3.960 0.001 0.000 0.306 148 G C -2.056 173.107 174.900 0.438 0.000 1.320 148 G CA -0.500 44.794 45.100 0.322 0.000 0.800 148 G HN 0.791 nan 8.290 nan 0.000 0.481 149 c N -0.271 118.582 118.600 0.421 0.000 2.481 149 c HA 0.655 5.226 4.570 0.001 0.000 0.324 149 c C -0.439 173.772 174.090 0.202 0.000 1.170 149 c CA -0.592 55.885 56.329 0.245 0.000 1.361 149 c CB 0.535 43.106 42.510 0.103 0.000 1.977 149 c HN 0.807 nan 8.230 nan 0.000 0.459 150 L N 4.811 126.144 121.223 0.182 0.000 2.276 150 L HA 0.704 5.045 4.340 0.001 0.000 0.286 150 L C -0.546 176.399 176.870 0.126 0.000 1.061 150 L CA 0.305 55.255 54.840 0.184 0.000 0.807 150 L CB 1.084 43.286 42.059 0.237 0.000 1.177 150 L HN 0.497 nan 8.230 nan 0.000 0.429 151 V N 6.036 126.019 119.914 0.116 0.000 2.266 151 V HA 0.384 4.505 4.120 0.001 0.000 0.271 151 V C 0.049 176.253 176.094 0.184 0.000 1.032 151 V CA -0.644 61.686 62.300 0.050 0.000 0.806 151 V CB 0.697 32.505 31.823 -0.024 0.000 1.052 151 V HN 0.733 nan 8.190 nan 0.000 0.449 152 K N 3.107 123.592 120.400 0.140 0.000 2.185 152 K HA 0.397 4.718 4.320 0.001 0.000 0.269 152 K C -0.566 176.146 176.600 0.187 0.000 0.987 152 K CA -0.427 55.980 56.287 0.199 0.000 0.865 152 K CB 0.737 33.394 32.500 0.261 0.000 1.090 152 K HN 0.644 nan 8.250 nan 0.000 0.450 153 D N 2.520 123.021 120.400 0.168 0.000 2.848 153 D HA -0.209 4.432 4.640 0.001 0.000 0.245 153 D C -1.119 175.262 176.300 0.135 0.000 1.122 153 D CA 1.102 55.160 54.000 0.097 0.000 0.769 153 D CB -1.358 39.494 40.800 0.086 0.000 1.025 153 D HN 0.483 nan 8.370 nan 0.000 0.423 154 Y N -1.418 118.917 120.300 0.058 0.000 2.587 154 Y HA 0.822 5.373 4.550 0.001 0.000 0.337 154 Y C -0.933 175.127 175.900 0.267 0.000 1.065 154 Y CA -1.810 56.294 58.100 0.006 0.000 1.126 154 Y CB 1.422 39.685 38.460 -0.327 0.000 1.279 154 Y HN -0.037 nan 8.280 nan 0.000 0.489 155 F N 3.237 123.298 119.950 0.185 0.000 2.635 155 F HA 0.670 5.198 4.527 0.001 0.000 0.314 155 F C -3.042 172.989 175.800 0.384 0.000 1.119 155 F CA -2.283 55.873 58.000 0.259 0.000 1.000 155 F CB 2.439 41.521 39.000 0.137 0.000 1.278 155 F HN 0.471 nan 8.300 nan 0.000 0.446 156 P HA 0.255 nan 4.420 nan 0.000 0.310 156 P C -0.971 176.255 177.300 -0.123 0.000 1.309 156 P CA -0.320 62.302 63.100 -0.797 0.000 0.769 156 P CB 1.274 32.448 31.700 -0.877 0.000 1.327 157 E N 0.261 120.279 120.200 -0.303 0.000 2.408 157 E HA 0.193 4.543 4.350 0.001 0.000 0.259 157 E C -1.779 174.787 176.600 -0.058 0.000 1.110 157 E CA -0.858 55.441 56.400 -0.168 0.000 0.929 157 E CB -0.223 29.261 29.700 -0.361 0.000 0.971 157 E HN 0.429 nan 8.360 nan 0.000 0.438 158 P HA 0.360 nan 4.420 nan 0.000 0.290 158 P C -0.892 176.435 177.300 0.045 0.000 1.302 158 P CA -0.644 62.462 63.100 0.010 0.000 0.893 158 P CB 1.388 33.074 31.700 -0.025 0.000 1.272 159 V N -0.150 119.726 119.914 -0.063 0.000 2.680 159 V HA 0.449 4.569 4.120 0.001 0.000 0.309 159 V C -0.098 175.935 176.094 -0.102 0.000 1.052 159 V CA -0.230 61.969 62.300 -0.169 0.000 0.908 159 V CB 2.103 33.596 31.823 -0.550 0.000 1.001 159 V HN 0.578 nan 8.190 nan 0.000 0.431 160 T N 3.933 118.434 114.554 -0.087 0.000 2.792 160 T HA 0.644 4.994 4.350 0.001 0.000 0.280 160 T C -0.701 173.952 174.700 -0.079 0.000 0.990 160 T CA -0.336 61.727 62.100 -0.060 0.000 0.960 160 T CB 1.451 70.290 68.868 -0.048 0.000 0.939 160 T HN 0.368 nan 8.240 nan 0.000 0.439 161 V N 3.001 122.880 119.914 -0.059 0.000 2.540 161 V HA 0.657 4.778 4.120 0.001 0.000 0.302 161 V C -0.160 175.893 176.094 -0.069 0.000 1.035 161 V CA -0.727 61.516 62.300 -0.095 0.000 0.873 161 V CB 1.995 33.787 31.823 -0.052 0.000 0.992 161 V HN 0.934 nan 8.190 nan 0.000 0.428 162 S N 2.394 118.002 115.700 -0.153 0.000 2.600 162 S HA 0.714 5.184 4.470 0.001 0.000 0.300 162 S C -1.550 172.912 174.600 -0.229 0.000 1.087 162 S CA -0.632 57.521 58.200 -0.078 0.000 0.965 162 S CB 1.779 64.948 63.200 -0.052 0.000 1.089 162 S HN 0.654 nan 8.310 nan 0.000 0.496 163 W N 1.662 122.974 121.300 0.019 0.000 2.587 163 W HA 0.447 5.107 4.660 0.001 0.000 0.324 163 W C -0.128 176.421 176.519 0.051 0.000 1.040 163 W CA -0.354 57.017 57.345 0.044 0.000 1.222 163 W CB 0.697 30.185 29.460 0.047 0.000 1.381 163 W HN 0.659 nan 8.180 nan 0.000 0.483 164 N N 2.324 121.170 118.700 0.243 0.000 2.686 164 N HA -0.238 4.503 4.740 0.001 0.000 0.261 164 N C 0.218 175.776 175.510 0.079 0.000 1.001 164 N CA 1.681 54.821 53.050 0.148 0.000 0.764 164 N CB -1.590 37.004 38.487 0.179 0.000 0.898 164 N HN 0.546 nan 8.380 nan 0.000 0.544 165 S N -2.537 113.182 115.700 0.030 0.000 3.477 165 S HA -0.177 4.294 4.470 0.001 0.000 0.357 165 S C 1.461 176.075 174.600 0.024 0.000 1.083 165 S CA 2.023 60.226 58.200 0.006 0.000 1.042 165 S CB -1.483 61.716 63.200 -0.003 0.000 0.911 165 S HN 1.518 nan 8.310 nan 0.000 0.490 166 G N -0.633 108.200 108.800 0.055 0.000 2.238 166 G HA2 -0.074 3.886 3.960 0.001 0.000 0.217 166 G HA3 -0.074 3.886 3.960 0.001 0.000 0.217 166 G C 0.811 175.750 174.900 0.064 0.000 0.996 166 G CA 0.741 45.875 45.100 0.056 0.000 0.632 166 G HN 1.587 nan 8.290 nan 0.000 0.503 167 A N -0.661 122.200 122.820 0.068 0.000 2.066 167 A HA 0.564 4.884 4.320 0.001 0.000 0.218 167 A C 1.203 178.833 177.584 0.078 0.000 1.157 167 A CA 1.663 53.736 52.037 0.060 0.000 0.670 167 A CB 0.012 19.042 19.000 0.050 0.000 0.804 167 A HN 1.326 nan 8.150 nan 0.000 0.453 168 L N 0.945 122.242 121.223 0.123 0.000 2.277 168 L HA 0.479 4.819 4.340 0.001 0.000 0.284 168 L C 0.737 177.670 176.870 0.106 0.000 1.028 168 L CA 0.839 55.754 54.840 0.125 0.000 0.835 168 L CB 1.287 43.469 42.059 0.205 0.000 1.215 168 L HN 0.225 nan 8.230 nan 0.000 0.425 169 T N -1.140 113.440 114.554 0.043 0.000 2.969 169 T HA 0.225 4.576 4.350 0.001 0.000 0.258 169 T C 0.756 175.431 174.700 -0.041 0.000 0.962 169 T CA -0.017 62.094 62.100 0.018 0.000 0.903 169 T CB 0.012 68.892 68.868 0.021 0.000 1.177 169 T HN 0.416 nan 8.240 nan 0.000 0.511 170 S N 0.894 116.562 115.700 -0.052 0.000 2.513 170 S HA 0.518 4.989 4.470 0.001 0.000 0.276 170 S C 1.336 175.849 174.600 -0.146 0.000 1.254 170 S CA 0.519 58.667 58.200 -0.087 0.000 1.053 170 S CB 0.311 63.477 63.200 -0.057 0.000 0.958 170 S HN 1.070 nan 8.310 nan 0.000 0.491 171 G N 2.604 111.280 108.800 -0.208 0.000 2.143 171 G HA2 -0.211 3.750 3.960 0.001 0.000 0.249 171 G HA3 -0.211 3.750 3.960 0.001 0.000 0.249 171 G C 0.034 174.680 174.900 -0.424 0.000 0.981 171 G CA 0.067 44.986 45.100 -0.301 0.000 0.665 171 G HN 0.765 nan 8.290 nan 0.000 0.528 172 V N 0.367 120.059 119.914 -0.370 0.000 2.583 172 V HA 0.487 4.608 4.120 0.001 0.000 0.287 172 V C 0.402 176.251 176.094 -0.408 0.000 1.051 172 V CA -0.169 61.937 62.300 -0.323 0.000 1.010 172 V CB 1.236 32.985 31.823 -0.122 0.000 0.988 172 V HN 0.408 nan 8.190 nan 0.000 0.478 173 H N 1.502 120.499 119.070 -0.122 0.000 2.866 173 H HA 0.346 4.903 4.556 0.001 0.000 0.287 173 H C -0.297 174.899 175.328 -0.220 0.000 1.106 173 H CA -0.396 55.508 56.048 -0.239 0.000 1.396 173 H CB 1.010 30.593 29.762 -0.298 0.000 1.469 173 H HN 0.636 nan 8.280 nan 0.000 0.500 174 T N 4.307 118.831 114.554 -0.050 0.000 2.727 174 T HA 0.153 4.504 4.350 0.001 0.000 0.298 174 T C 0.096 174.759 174.700 -0.060 0.000 0.942 174 T CA -0.444 61.684 62.100 0.046 0.000 0.997 174 T CB -0.175 68.744 68.868 0.086 0.000 0.917 174 T HN 0.234 nan 8.240 nan 0.000 0.487 175 F N 4.090 124.111 119.950 0.118 0.000 2.459 175 F HA 0.301 4.829 4.527 0.001 0.000 0.346 175 F C -1.493 174.363 175.800 0.094 0.000 1.128 175 F CA -2.173 55.884 58.000 0.094 0.000 1.268 175 F CB -0.080 38.972 39.000 0.086 0.000 1.161 175 F HN 0.355 nan 8.300 nan 0.000 0.583 176 P HA 0.069 nan 4.420 nan 0.000 0.264 176 P C -0.845 176.586 177.300 0.219 0.000 1.183 176 P CA -0.054 63.160 63.100 0.191 0.000 0.763 176 P CB 0.367 32.164 31.700 0.162 0.000 0.807 177 A N 3.002 125.942 122.820 0.200 0.000 2.332 177 A HA 0.505 4.825 4.320 0.001 0.000 0.258 177 A C 0.049 177.787 177.584 0.257 0.000 1.087 177 A CA -0.316 51.873 52.037 0.253 0.000 0.802 177 A CB 0.211 19.383 19.000 0.287 0.000 1.042 177 A HN 0.465 nan 8.150 nan 0.000 0.489 178 V N -0.022 120.033 119.914 0.234 0.000 2.628 178 V HA 0.693 4.814 4.120 0.001 0.000 0.306 178 V C -0.389 175.772 176.094 0.111 0.000 1.045 178 V CA -0.988 61.410 62.300 0.163 0.000 0.905 178 V CB 1.200 33.074 31.823 0.084 0.000 0.997 178 V HN 0.881 nan 8.190 nan 0.000 0.436 179 L N 4.238 125.466 121.223 0.009 0.000 2.290 179 L HA 0.486 4.826 4.340 0.001 0.000 0.284 179 L C 0.380 177.157 176.870 -0.154 0.000 1.078 179 L CA 0.587 55.267 54.840 -0.268 0.000 0.815 179 L CB 0.894 42.779 42.059 -0.291 0.000 1.162 179 L HN 0.901 nan 8.230 nan 0.000 0.435 180 Q N 2.007 121.698 119.800 -0.182 0.000 2.249 180 Q HA 0.247 4.587 4.340 0.001 0.000 0.226 180 Q C 1.250 177.182 176.000 -0.114 0.000 0.983 180 Q CA 0.168 55.905 55.803 -0.110 0.000 0.930 180 Q CB 0.975 29.659 28.738 -0.091 0.000 1.193 180 Q HN 0.836 nan 8.270 nan 0.000 0.508 181 S N -0.424 115.229 115.700 -0.078 0.000 2.419 181 S HA -0.187 4.283 4.470 0.001 0.000 0.233 181 S C 1.815 176.362 174.600 -0.088 0.000 1.016 181 S CA 1.368 59.524 58.200 -0.072 0.000 0.974 181 S CB -0.408 62.763 63.200 -0.049 0.000 0.786 181 S HN 0.669 nan 8.310 nan 0.000 0.492 182 S N 1.044 116.688 115.700 -0.094 0.000 2.447 182 S HA 0.308 4.779 4.470 0.001 0.000 0.233 182 S C 1.782 176.286 174.600 -0.160 0.000 1.006 182 S CA 0.710 58.846 58.200 -0.106 0.000 0.957 182 S CB -0.815 62.333 63.200 -0.086 0.000 0.773 182 S HN 1.368 nan 8.310 nan 0.000 0.507 183 G N 0.334 109.011 108.800 -0.204 0.000 2.179 183 G HA2 -0.177 3.784 3.960 0.001 0.000 0.220 183 G HA3 -0.177 3.784 3.960 0.001 0.000 0.220 183 G C -0.096 174.588 174.900 -0.359 0.000 0.990 183 G CA 0.034 44.959 45.100 -0.292 0.000 0.646 183 G HN 0.496 nan 8.290 nan 0.000 0.517 184 L N -0.165 120.893 121.223 -0.275 0.000 2.387 184 L HA 0.744 5.085 4.340 0.001 0.000 0.266 184 L C 0.484 177.133 176.870 -0.369 0.000 1.059 184 L CA -1.508 53.204 54.840 -0.215 0.000 0.801 184 L CB 0.759 42.760 42.059 -0.096 0.000 1.223 184 L HN 0.052 nan 8.230 nan 0.000 0.456 185 Y N -0.373 119.723 120.300 -0.339 0.000 2.403 185 Y HA 0.496 5.046 4.550 0.001 0.000 0.323 185 Y C 0.314 175.972 175.900 -0.405 0.000 1.226 185 Y CA -0.250 57.543 58.100 -0.512 0.000 1.235 185 Y CB 1.979 39.826 38.460 -1.022 0.000 1.248 185 Y HN 0.426 nan 8.280 nan 0.000 0.489 186 S N 1.863 117.613 115.700 0.084 0.000 2.546 186 S HA 0.727 5.198 4.470 0.001 0.000 0.274 186 S C -1.775 173.005 174.600 0.300 0.000 1.121 186 S CA -0.741 57.599 58.200 0.233 0.000 0.887 186 S CB 1.651 64.937 63.200 0.144 0.000 1.094 186 S HN 0.588 nan 8.310 nan 0.000 0.474 187 L N 1.302 122.719 121.223 0.323 0.000 2.469 187 L HA 0.835 5.176 4.340 0.001 0.000 0.256 187 L C -1.308 175.700 176.870 0.230 0.000 1.006 187 L CA -0.184 54.823 54.840 0.279 0.000 0.832 187 L CB 2.149 44.393 42.059 0.307 0.000 1.421 187 L HN 0.657 nan 8.230 nan 0.000 0.410 188 S N 1.217 117.075 115.700 0.264 0.000 2.542 188 S HA 0.687 5.158 4.470 0.001 0.000 0.293 188 S C -1.167 173.671 174.600 0.397 0.000 1.089 188 S CA -0.567 57.798 58.200 0.274 0.000 0.961 188 S CB 1.847 65.162 63.200 0.191 0.000 1.062 188 S HN 0.635 nan 8.310 nan 0.000 0.483 189 S N 1.468 117.389 115.700 0.368 0.000 2.500 189 S HA 0.820 5.291 4.470 0.001 0.000 0.301 189 S C -0.714 174.138 174.600 0.419 0.000 1.092 189 S CA -0.596 57.858 58.200 0.422 0.000 1.030 189 S CB 0.666 64.146 63.200 0.468 0.000 1.031 189 S HN 0.794 nan 8.310 nan 0.000 0.483 190 V N 2.039 122.112 119.914 0.265 0.000 3.102 190 V HA 0.985 5.105 4.120 0.001 0.000 0.312 190 V C -0.742 175.202 176.094 -0.251 0.000 1.135 190 V CA -0.860 61.470 62.300 0.050 0.000 1.022 190 V CB 1.432 33.337 31.823 0.137 0.000 1.056 190 V HN 0.875 nan 8.190 nan 0.000 0.436 191 V N -1.140 118.488 119.914 -0.476 0.000 2.789 191 V HA 0.783 4.903 4.120 0.001 0.000 0.311 191 V C -0.126 175.756 176.094 -0.354 0.000 1.073 191 V CA -0.389 61.586 62.300 -0.541 0.000 0.921 191 V CB 1.404 32.707 31.823 -0.866 0.000 1.009 191 V HN 1.010 nan 8.190 nan 0.000 0.426 192 T N 3.031 117.437 114.554 -0.245 0.000 2.795 192 T HA 0.714 5.065 4.350 0.001 0.000 0.282 192 T C -0.469 174.113 174.700 -0.197 0.000 0.980 192 T CA -0.438 61.562 62.100 -0.166 0.000 1.012 192 T CB 1.730 70.555 68.868 -0.073 0.000 0.936 192 T HN 0.865 nan 8.240 nan 0.000 0.457 193 V N 4.308 124.110 119.914 -0.186 0.000 3.007 193 V HA 0.569 4.689 4.120 0.001 0.000 0.311 193 V C -2.457 173.591 176.094 -0.076 0.000 1.120 193 V CA -2.754 59.449 62.300 -0.161 0.000 0.980 193 V CB 2.683 34.318 31.823 -0.313 0.000 1.033 193 V HN 0.698 nan 8.190 nan 0.000 0.429 194 P HA 0.069 nan 4.420 nan 0.000 0.261 194 P C 0.669 177.980 177.300 0.017 0.000 1.203 194 P CA 0.309 63.409 63.100 0.001 0.000 0.767 194 P CB 0.905 32.614 31.700 0.015 0.000 0.785 195 S N 1.841 117.546 115.700 0.009 0.000 2.442 195 S HA -0.134 4.337 4.470 0.001 0.000 0.236 195 S C 1.752 176.376 174.600 0.040 0.000 1.007 195 S CA 1.012 59.224 58.200 0.020 0.000 0.965 195 S CB -0.993 62.212 63.200 0.010 0.000 0.773 195 S HN 0.438 nan 8.310 nan 0.000 0.504 196 S N 2.022 117.743 115.700 0.034 0.000 2.419 196 S HA -0.035 4.436 4.470 0.001 0.000 0.235 196 S C 1.902 176.531 174.600 0.048 0.000 1.019 196 S CA 1.217 59.438 58.200 0.034 0.000 0.982 196 S CB -0.396 62.818 63.200 0.024 0.000 0.789 196 S HN 0.618 nan 8.310 nan 0.000 0.490 197 S N 1.153 116.897 115.700 0.073 0.000 2.501 197 S HA 0.225 4.696 4.470 0.001 0.000 0.220 197 S C 1.531 176.218 174.600 0.145 0.000 0.997 197 S CA -0.073 58.186 58.200 0.099 0.000 0.919 197 S CB -0.125 63.158 63.200 0.139 0.000 0.778 197 S HN 0.258 nan 8.310 nan 0.000 0.523 198 L N 1.570 122.891 121.223 0.163 0.000 2.270 198 L HA -0.127 4.214 4.340 0.001 0.000 0.217 198 L C 2.166 179.112 176.870 0.126 0.000 1.107 198 L CA 1.760 56.717 54.840 0.194 0.000 0.772 198 L CB -1.606 40.524 42.059 0.118 0.000 0.902 198 L HN 0.442 nan 8.230 nan 0.000 0.439 199 G N -2.368 106.477 108.800 0.074 0.000 2.719 199 G HA2 -0.074 3.887 3.960 0.001 0.000 0.211 199 G HA3 -0.074 3.887 3.960 0.001 0.000 0.211 199 G C 1.481 176.392 174.900 0.018 0.000 1.140 199 G CA 0.779 45.905 45.100 0.043 0.000 0.790 199 G HN 0.462 nan 8.290 nan 0.000 0.529 200 T N -2.142 112.417 114.554 0.009 0.000 3.039 200 T HA 0.230 4.580 4.350 0.001 0.000 0.250 200 T C 1.018 175.677 174.700 -0.068 0.000 1.052 200 T CA 0.095 62.183 62.100 -0.019 0.000 1.125 200 T CB 0.239 69.102 68.868 -0.009 0.000 0.908 200 T HN 0.093 nan 8.240 nan 0.000 0.473 201 Q N 1.377 121.105 119.800 -0.120 0.000 2.235 201 Q HA 0.478 4.818 4.340 0.001 0.000 0.256 201 Q C -1.025 174.720 176.000 -0.425 0.000 0.951 201 Q CA -0.133 55.470 55.803 -0.334 0.000 0.890 201 Q CB 1.922 30.351 28.738 -0.515 0.000 1.279 201 Q HN 0.144 nan 8.270 nan 0.000 0.444 202 T N 2.506 116.800 114.554 -0.433 0.000 2.770 202 T HA 0.456 4.806 4.350 0.001 0.000 0.283 202 T C -1.132 173.381 174.700 -0.311 0.000 0.988 202 T CA -0.341 61.605 62.100 -0.256 0.000 0.957 202 T CB 0.099 68.906 68.868 -0.101 0.000 0.930 202 T HN 0.221 nan 8.240 nan 0.000 0.443 203 Y N 3.144 123.529 120.300 0.143 0.000 2.331 203 Y HA 0.597 5.148 4.550 0.001 0.000 0.338 203 Y C 0.234 176.293 175.900 0.266 0.000 0.976 203 Y CA -1.108 57.148 58.100 0.260 0.000 1.137 203 Y CB 0.820 39.453 38.460 0.289 0.000 1.172 203 Y HN 0.467 nan 8.280 nan 0.000 0.478 204 I N 4.156 124.921 120.570 0.325 0.000 2.433 204 I HA 0.392 4.562 4.170 0.001 0.000 0.292 204 I C -0.500 175.437 176.117 -0.300 0.000 1.001 204 I CA -0.871 60.454 61.300 0.042 0.000 1.119 204 I CB 1.153 39.160 38.000 0.012 0.000 1.289 204 I HN 0.685 nan 8.210 nan 0.000 0.438 205 c N 2.925 121.116 118.600 -0.683 0.000 2.370 205 c HA 0.617 5.188 4.570 0.001 0.000 0.354 205 c C -0.243 173.527 174.090 -0.532 0.000 1.218 205 c CA -0.814 54.833 56.329 -1.136 0.000 2.154 205 c CB 0.087 41.780 42.510 -1.362 0.000 2.391 205 c HN 0.797 nan 8.230 nan 0.000 0.540 206 N N 1.493 119.927 118.700 -0.442 0.000 2.569 206 N HA 0.508 5.249 4.740 0.001 0.000 0.254 206 N C -0.973 174.408 175.510 -0.215 0.000 1.004 206 N CA -0.369 52.533 53.050 -0.246 0.000 0.904 206 N CB 1.664 40.051 38.487 -0.166 0.000 1.165 206 N HN 0.640 nan 8.380 nan 0.000 0.513 207 V N 2.037 121.837 119.914 -0.190 0.000 2.509 207 V HA 0.343 4.464 4.120 0.001 0.000 0.284 207 V C -0.003 176.021 176.094 -0.117 0.000 1.047 207 V CA -0.605 61.597 62.300 -0.162 0.000 0.952 207 V CB 1.195 32.914 31.823 -0.172 0.000 0.988 207 V HN 0.703 nan 8.190 nan 0.000 0.469 208 N N 1.734 120.375 118.700 -0.100 0.000 2.410 208 N HA 0.340 5.081 4.740 0.001 0.000 0.287 208 N C -1.034 174.455 175.510 -0.036 0.000 1.044 208 N CA -0.585 52.426 53.050 -0.065 0.000 0.881 208 N CB 0.917 39.365 38.487 -0.064 0.000 1.405 208 N HN 0.893 nan 8.380 nan 0.000 0.490 209 H N 4.427 123.418 119.070 -0.131 0.000 2.645 209 H HA 0.116 4.673 4.556 0.001 0.000 0.257 209 H C 0.437 175.718 175.328 -0.079 0.000 1.269 209 H CA -0.445 55.521 56.048 -0.136 0.000 1.409 209 H CB 0.847 30.518 29.762 -0.151 0.000 1.434 209 H HN 0.547 nan 8.280 nan 0.000 0.505 210 K N 3.775 124.039 120.400 -0.227 0.000 2.103 210 K HA -0.060 4.261 4.320 0.001 0.000 0.207 210 K C -1.145 175.279 176.600 -0.293 0.000 1.048 210 K CA 0.967 57.131 56.287 -0.206 0.000 0.930 210 K CB -0.754 31.668 32.500 -0.131 0.000 0.716 210 K HN 0.460 nan 8.250 nan 0.000 0.444 211 P HA -0.103 nan 4.420 nan 0.000 0.220 211 P C 0.867 178.017 177.300 -0.250 0.000 1.144 211 P CA 1.599 64.493 63.100 -0.343 0.000 0.800 211 P CB -0.024 31.467 31.700 -0.348 0.000 0.772 212 S N -3.255 112.276 115.700 -0.281 0.000 2.559 212 S HA 0.175 4.645 4.470 0.001 0.000 0.226 212 S C 0.758 175.345 174.600 -0.022 0.000 1.000 212 S CA -0.086 58.094 58.200 -0.032 0.000 0.948 212 S CB -0.929 62.374 63.200 0.173 0.000 0.870 212 S HN -0.001 nan 8.310 nan 0.000 0.497 213 N N 1.469 120.127 118.700 -0.071 0.000 2.727 213 N HA -0.148 4.593 4.740 0.001 0.000 0.249 213 N C -1.167 174.331 175.510 -0.020 0.000 1.048 213 N CA 1.088 54.110 53.050 -0.047 0.000 0.714 213 N CB -1.895 36.572 38.487 -0.034 0.000 0.959 213 N HN 0.536 nan 8.380 nan 0.000 0.544 214 T N 1.430 115.984 114.554 -0.000 0.000 2.749 214 T HA 0.403 4.754 4.350 0.001 0.000 0.287 214 T C 0.205 174.897 174.700 -0.014 0.000 0.970 214 T CA -0.402 61.706 62.100 0.013 0.000 0.980 214 T CB 1.192 70.095 68.868 0.059 0.000 0.924 214 T HN 0.125 nan 8.240 nan 0.000 0.456 215 K N 2.294 122.676 120.400 -0.030 0.000 2.345 215 K HA 0.732 5.052 4.320 0.001 0.000 0.255 215 K C -1.275 175.292 176.600 -0.055 0.000 0.934 215 K CA -0.777 55.482 56.287 -0.046 0.000 0.801 215 K CB 2.137 34.612 32.500 -0.043 0.000 1.137 215 K HN 0.304 nan 8.250 nan 0.000 0.424 216 V N 2.097 121.966 119.914 -0.076 0.000 2.733 216 V HA 0.314 4.435 4.120 0.001 0.000 0.306 216 V C -1.400 174.631 176.094 -0.105 0.000 1.084 216 V CA -1.032 61.217 62.300 -0.085 0.000 0.905 216 V CB 2.181 33.942 31.823 -0.103 0.000 1.010 216 V HN 0.704 nan 8.190 nan 0.000 0.424 217 D N 2.945 123.290 120.400 -0.092 0.000 2.481 217 D HA 0.573 5.213 4.640 0.001 0.000 0.246 217 D C -0.552 175.695 176.300 -0.089 0.000 1.109 217 D CA -0.429 53.508 54.000 -0.105 0.000 0.845 217 D CB 2.265 43.018 40.800 -0.077 0.000 1.160 217 D HN 0.499 nan 8.370 nan 0.000 0.534 218 K N 1.328 121.661 120.400 -0.112 0.000 2.345 218 K HA 0.357 4.678 4.320 0.001 0.000 0.255 218 K C -0.609 175.976 176.600 -0.025 0.000 0.934 218 K CA -0.703 55.547 56.287 -0.062 0.000 0.801 218 K CB 1.224 33.684 32.500 -0.067 0.000 1.137 218 K HN 0.024 nan 8.250 nan 0.000 0.424 219 K N 2.806 123.222 120.400 0.027 0.000 2.312 219 K HA 0.200 4.521 4.320 0.001 0.000 0.287 219 K C -0.830 175.847 176.600 0.127 0.000 1.062 219 K CA -0.533 55.802 56.287 0.080 0.000 0.934 219 K CB 1.132 33.673 32.500 0.069 0.000 1.027 219 K HN 0.305 nan 8.250 nan 0.000 0.478 220 V N 4.362 124.404 119.914 0.214 0.000 2.368 220 V HA 0.135 4.256 4.120 0.001 0.000 0.266 220 V C 0.129 176.358 176.094 0.225 0.000 1.045 220 V CA -0.338 62.107 62.300 0.240 0.000 0.899 220 V CB 0.597 32.636 31.823 0.360 0.000 1.006 220 V HN 0.721 nan 8.190 nan 0.000 0.470 221 E N 5.644 125.938 120.200 0.157 0.000 2.202 221 E HA 0.454 4.805 4.350 0.001 0.000 0.272 221 E C -2.491 174.175 176.600 0.111 0.000 0.951 221 E CA -2.032 54.446 56.400 0.130 0.000 0.813 221 E CB 1.940 31.695 29.700 0.093 0.000 1.151 221 E HN 0.454 nan 8.360 nan 0.000 0.398 222 P HA -0.075 nan 4.420 nan 0.000 0.269 222 P C -0.828 176.507 177.300 0.059 0.000 1.211 222 P CA -0.095 63.049 63.100 0.074 0.000 0.781 222 P CB 0.418 32.158 31.700 0.067 0.000 0.877 223 K N 2.284 122.712 120.400 0.048 0.000 2.166 223 K HA 0.225 4.545 4.320 0.001 0.000 0.273 223 K C -0.736 175.884 176.600 0.033 0.000 1.095 223 K CA 0.495 56.805 56.287 0.038 0.000 0.985 223 K CB -1.123 31.395 32.500 0.031 0.000 1.172 223 K HN 0.273 nan 8.250 nan 0.000 0.401 224 S N 2.274 117.995 115.700 0.035 0.000 2.600 224 S HA 0.592 5.063 4.470 0.001 0.000 0.300 224 S C -0.501 174.114 174.600 0.025 0.000 1.087 224 S CA -0.896 57.322 58.200 0.030 0.000 0.965 224 S CB 0.830 64.051 63.200 0.035 0.000 1.089 224 S HN 0.765 nan 8.310 nan 0.000 0.496 225 C N 0.000 119.313 119.300 0.022 0.000 2.653 225 C HA 0.000 4.461 4.460 0.001 0.000 0.325 225 C CA 0.000 59.029 59.018 0.018 0.000 1.963 225 C CB 0.000 27.749 27.740 0.015 0.000 2.134 225 C HN 0.000 nan 8.230 nan 0.000 0.568