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 2vrc_1_D DATA FIRST_RESID 1 DATA SEQUENCE FSIAVTGATG QLGGLVIQHL XAAVPASQII AIVRNVEKAS TLADQGVEVR DATA SEQUENCE HGDYNQPESL QKAFAGVSKL LFISGPHYDN TLLIVQHANV VKAARDAGVK DATA SEQUENCE HIAYTGYAFA EESIIPLAHV HLATEYATRT TNIPYTFLRN ALYTDFFVNE DATA SEQUENCE GLRASTESGA IVTNAGSGIV NSVTRNELAL AAATVLTEEG HENKTYNLVS DATA SEQUENCE NQPWTFDELA QILSEVSGKK VVHQPVSFEE EKNFXVNAGV PEPFAEITAA DATA SEQUENCE IYDAISKGEA SKTSDDLQKL IGSLTPLKET VKQAL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.815 175.800 0.025 0.000 0.967 1 F CA 0.000 58.012 58.000 0.020 0.000 1.383 1 F CB 0.000 39.009 39.000 0.015 0.000 1.145 2 S N 2.803 117.819 115.700 -1.139 0.000 2.581 2 S HA 0.640 5.114 4.470 0.008 0.000 0.306 2 S C -1.802 172.376 174.600 -0.704 0.000 1.080 2 S CA -0.450 57.371 58.200 -0.632 0.000 0.925 2 S CB 0.741 63.755 63.200 -0.310 0.000 1.128 2 S HN 0.605 nan 8.310 nan 0.000 0.451 3 I N 3.344 123.699 120.570 -0.359 0.000 2.436 3 I HA 0.717 4.892 4.170 0.008 0.000 0.289 3 I C 0.127 176.214 176.117 -0.050 0.000 1.010 3 I CA -0.541 60.656 61.300 -0.172 0.000 1.098 3 I CB 1.812 39.794 38.000 -0.031 0.000 1.266 3 I HN 0.670 nan 8.210 nan 0.000 0.434 4 A N 6.175 128.986 122.820 -0.015 0.000 2.337 4 A HA 0.867 5.191 4.320 0.008 0.000 0.329 4 A C -0.883 176.749 177.584 0.080 0.000 1.146 4 A CA -0.527 51.536 52.037 0.044 0.000 0.800 4 A CB 1.471 20.517 19.000 0.076 0.000 1.220 4 A HN 0.436 nan 8.150 nan 0.000 0.472 5 V N 2.628 122.602 119.914 0.100 0.000 2.409 5 V HA 0.430 4.555 4.120 0.008 0.000 0.290 5 V C 0.591 176.772 176.094 0.145 0.000 1.017 5 V CA -0.181 62.189 62.300 0.117 0.000 0.841 5 V CB 1.356 33.232 31.823 0.088 0.000 1.003 5 V HN 1.144 nan 8.190 nan 0.000 0.426 6 T N 0.854 115.534 114.554 0.210 0.000 2.788 6 T HA 0.523 4.877 4.350 0.008 0.000 0.287 6 T C 1.207 175.995 174.700 0.147 0.000 1.007 6 T CA 0.408 62.647 62.100 0.232 0.000 1.005 6 T CB 1.266 70.399 68.868 0.443 0.000 1.012 6 T HN 1.998 nan 8.240 nan 0.000 0.530 7 G N -0.098 108.736 108.800 0.058 0.000 2.283 7 G HA2 -0.108 3.856 3.960 0.008 0.000 0.280 7 G HA3 -0.108 3.856 3.960 0.008 0.000 0.280 7 G C 0.958 175.870 174.900 0.020 0.000 1.029 7 G CA 0.329 45.436 45.100 0.012 0.000 0.840 7 G HN 1.457 nan 8.290 nan 0.000 0.505 8 A N -0.481 122.352 122.820 0.023 0.000 2.015 8 A HA 0.202 4.527 4.320 0.008 0.000 0.219 8 A C 2.441 180.030 177.584 0.008 0.000 1.163 8 A CA 2.466 54.518 52.037 0.026 0.000 0.646 8 A CB -0.396 18.624 19.000 0.032 0.000 0.806 8 A HN 1.524 nan 8.150 nan 0.000 0.448 9 T N -2.962 111.589 114.554 -0.004 0.000 3.122 9 T HA 0.413 4.767 4.350 0.008 0.000 0.250 9 T C 0.881 175.572 174.700 -0.016 0.000 1.067 9 T CA 0.308 62.402 62.100 -0.010 0.000 0.966 9 T CB -0.082 68.779 68.868 -0.011 0.000 1.002 9 T HN 0.388 nan 8.240 nan 0.000 0.542 10 G N 0.720 109.511 108.800 -0.015 0.000 2.599 10 G HA2 0.350 4.314 3.960 0.008 0.000 0.264 10 G HA3 0.350 4.314 3.960 0.008 0.000 0.264 10 G C 0.565 175.451 174.900 -0.023 0.000 1.200 10 G CA -0.498 44.591 45.100 -0.018 0.000 0.896 10 G HN 0.197 nan 8.290 nan 0.000 0.536 11 Q N -0.643 119.135 119.800 -0.037 0.000 2.020 11 Q HA -0.098 4.247 4.340 0.008 0.000 0.202 11 Q C 2.459 178.406 176.000 -0.088 0.000 0.982 11 Q CA 1.361 57.123 55.803 -0.068 0.000 0.838 11 Q CB -0.425 28.259 28.738 -0.090 0.000 0.899 11 Q HN 0.498 nan 8.270 nan 0.000 0.423 12 L N -0.364 120.806 121.223 -0.087 0.000 2.005 12 L HA 0.025 4.370 4.340 0.008 0.000 0.207 12 L C 2.017 178.883 176.870 -0.006 0.000 1.072 12 L CA 2.421 57.222 54.840 -0.066 0.000 0.744 12 L CB -1.248 40.808 42.059 -0.005 0.000 0.895 12 L HN 0.299 nan 8.230 nan 0.000 0.433 13 G N -0.865 107.944 108.800 0.014 0.000 2.529 13 G HA2 -0.307 3.657 3.960 0.008 0.000 0.219 13 G HA3 -0.307 3.657 3.960 0.008 0.000 0.219 13 G C 1.541 176.454 174.900 0.023 0.000 1.177 13 G CA 0.801 45.921 45.100 0.032 0.000 0.773 13 G HN 0.624 nan 8.290 nan 0.000 0.573 14 G N 0.831 109.632 108.800 0.003 0.000 2.476 14 G HA2 -0.197 3.767 3.960 0.008 0.000 0.218 14 G HA3 -0.197 3.767 3.960 0.008 0.000 0.218 14 G C 1.836 176.730 174.900 -0.010 0.000 1.164 14 G CA 0.917 46.013 45.100 -0.006 0.000 0.768 14 G HN 0.441 nan 8.290 nan 0.000 0.560 15 L N 0.202 121.418 121.223 -0.011 0.000 2.131 15 L HA -0.077 4.267 4.340 0.008 0.000 0.210 15 L C 2.975 179.888 176.870 0.072 0.000 1.092 15 L CA 0.312 55.150 54.840 -0.003 0.000 0.759 15 L CB -0.425 41.642 42.059 0.012 0.000 0.903 15 L HN 0.104 nan 8.230 nan 0.000 0.435 16 V N 0.180 120.144 119.914 0.083 0.000 2.358 16 V HA -0.275 3.850 4.120 0.008 0.000 0.246 16 V C 2.303 178.456 176.094 0.098 0.000 1.047 16 V CA 1.796 64.163 62.300 0.112 0.000 1.035 16 V CB -0.300 31.572 31.823 0.080 0.000 0.658 16 V HN 0.305 nan 8.190 nan 0.000 0.452 17 I N -0.282 120.323 120.570 0.058 0.000 2.226 17 I HA -0.237 3.938 4.170 0.008 0.000 0.245 17 I C 2.734 178.867 176.117 0.026 0.000 1.100 17 I CA 1.175 62.501 61.300 0.044 0.000 1.374 17 I CB -0.476 37.543 38.000 0.031 0.000 1.057 17 I HN 0.299 nan 8.210 nan 0.000 0.413 18 Q N 0.115 119.906 119.800 -0.014 0.000 2.061 18 Q HA -0.232 4.113 4.340 0.008 0.000 0.204 18 Q C 2.246 178.199 176.000 -0.078 0.000 0.984 18 Q CA 1.688 57.446 55.803 -0.076 0.000 0.846 18 Q CB -0.843 27.800 28.738 -0.158 0.000 0.902 18 Q HN 0.610 nan 8.270 nan 0.000 0.421 19 H N -0.001 119.072 119.070 0.004 0.000 2.423 19 H HA 0.067 4.628 4.556 0.008 0.000 0.297 19 H C 1.172 176.508 175.328 0.013 0.000 1.075 19 H CA 0.309 56.359 56.048 0.005 0.000 1.342 19 H CB -0.059 29.703 29.762 0.001 0.000 1.395 19 H HN 0.129 nan 8.280 nan 0.000 0.530 23 A N -0.197 122.652 122.820 0.048 0.000 2.108 23 A HA 0.593 4.917 4.320 0.008 0.000 0.206 23 A C 0.774 178.380 177.584 0.037 0.000 1.212 23 A CA 1.319 53.379 52.037 0.038 0.000 0.843 23 A CB -0.127 18.897 19.000 0.040 0.000 0.902 23 A HN 1.620 nan 8.150 nan 0.000 0.477 24 V N -2.732 117.214 119.914 0.053 0.000 2.925 24 V HA 0.640 4.764 4.120 0.008 0.000 0.311 24 V C -3.172 172.958 176.094 0.060 0.000 1.104 24 V CA -2.604 59.734 62.300 0.064 0.000 0.954 24 V CB 1.531 33.422 31.823 0.112 0.000 1.022 24 V HN 0.134 nan 8.190 nan 0.000 0.427 25 P HA 0.188 nan 4.420 nan 0.000 0.265 25 P C 0.894 178.227 177.300 0.056 0.000 1.193 25 P CA 0.503 63.633 63.100 0.050 0.000 0.765 25 P CB 1.243 32.972 31.700 0.048 0.000 0.823 26 A N 3.319 126.165 122.820 0.043 0.000 2.024 26 A HA -0.199 4.126 4.320 0.008 0.000 0.220 26 A C 2.183 179.792 177.584 0.041 0.000 1.164 26 A CA 2.069 54.129 52.037 0.039 0.000 0.643 26 A CB -1.413 17.604 19.000 0.028 0.000 0.806 26 A HN 0.665 nan 8.150 nan 0.000 0.451 27 S N -0.752 114.974 115.700 0.043 0.000 2.469 27 S HA -0.180 4.294 4.470 0.008 0.000 0.238 27 S C 1.593 176.225 174.600 0.053 0.000 0.998 27 S CA 1.316 59.542 58.200 0.043 0.000 0.957 27 S CB -0.379 62.846 63.200 0.041 0.000 0.764 27 S HN 0.722 nan 8.310 nan 0.000 0.514 28 Q N -0.011 119.834 119.800 0.074 0.000 2.392 28 Q HA 0.371 4.716 4.340 0.008 0.000 0.203 28 Q C -0.242 175.786 176.000 0.048 0.000 0.917 28 Q CA 0.151 56.010 55.803 0.094 0.000 0.939 28 Q CB 0.223 29.084 28.738 0.206 0.000 1.063 28 Q HN 0.621 nan 8.270 nan 0.000 0.516 29 I N 1.035 121.632 120.570 0.046 0.000 2.392 29 I HA 0.306 4.480 4.170 0.008 0.000 0.295 29 I C -0.363 175.770 176.117 0.026 0.000 0.985 29 I CA -0.565 60.756 61.300 0.035 0.000 1.221 29 I CB 1.464 39.491 38.000 0.046 0.000 1.366 29 I HN -0.075 nan 8.210 nan 0.000 0.467 30 I N 5.139 125.724 120.570 0.024 0.000 2.406 30 I HA 0.528 4.703 4.170 0.008 0.000 0.290 30 I C -0.070 176.076 176.117 0.048 0.000 0.999 30 I CA -0.574 60.746 61.300 0.033 0.000 1.124 30 I CB 1.900 39.920 38.000 0.032 0.000 1.289 30 I HN 0.619 nan 8.210 nan 0.000 0.441 31 A N 7.954 130.801 122.820 0.044 0.000 2.260 31 A HA 0.742 5.067 4.320 0.008 0.000 0.314 31 A C -0.546 177.066 177.584 0.046 0.000 1.257 31 A CA -0.388 51.677 52.037 0.046 0.000 0.871 31 A CB 0.287 19.307 19.000 0.034 0.000 1.166 31 A HN 0.674 nan 8.150 nan 0.000 0.522 32 I N 3.186 123.793 120.570 0.061 0.000 2.339 32 I HA 0.489 4.664 4.170 0.008 0.000 0.290 32 I C -0.564 175.556 176.117 0.005 0.000 0.994 32 I CA -0.465 60.862 61.300 0.045 0.000 1.191 32 I CB 1.531 39.596 38.000 0.109 0.000 1.343 32 I HN 0.332 nan 8.210 nan 0.000 0.458 33 V N 6.530 126.423 119.914 -0.036 0.000 3.049 33 V HA 0.333 4.458 4.120 0.008 0.000 0.309 33 V C 0.576 176.618 176.094 -0.088 0.000 1.148 33 V CA -0.754 61.517 62.300 -0.049 0.000 0.990 33 V CB 2.614 34.432 31.823 -0.008 0.000 1.039 33 V HN 0.864 nan 8.190 nan 0.000 0.430 34 R N 1.084 121.533 120.500 -0.085 0.000 2.280 34 R HA 0.298 4.643 4.340 0.008 0.000 0.195 34 R C 0.021 176.378 176.300 0.096 0.000 0.935 34 R CA 0.328 56.394 56.100 -0.057 0.000 1.033 34 R CB 0.237 30.486 30.300 -0.085 0.000 0.964 34 R HN 0.524 nan 8.270 nan 0.000 0.489 35 N N 1.435 120.169 118.700 0.058 0.000 2.609 35 N HA 0.051 4.796 4.740 0.008 0.000 0.268 35 N C 0.818 176.356 175.510 0.046 0.000 1.106 35 N CA -0.082 53.005 53.050 0.062 0.000 0.823 35 N CB 2.408 40.913 38.487 0.030 0.000 1.263 35 N HN 0.032 nan 8.380 nan 0.000 0.533 36 V N 0.465 120.416 119.914 0.060 0.000 2.332 36 V HA -0.214 3.911 4.120 0.008 0.000 0.248 36 V C 2.245 178.353 176.094 0.023 0.000 1.055 36 V CA 1.647 63.973 62.300 0.043 0.000 1.038 36 V CB -0.387 31.465 31.823 0.049 0.000 0.651 36 V HN 0.556 nan 8.190 nan 0.000 0.450 37 E N 3.566 123.776 120.200 0.018 0.000 2.219 37 E HA -0.310 4.045 4.350 0.008 0.000 0.198 37 E C 1.866 178.472 176.600 0.009 0.000 0.998 37 E CA 2.152 58.558 56.400 0.011 0.000 0.818 37 E CB -0.711 28.993 29.700 0.007 0.000 0.741 37 E HN 0.916 nan 8.360 nan 0.000 0.477 38 K N 0.237 120.643 120.400 0.009 0.000 2.487 38 K HA 0.352 4.677 4.320 0.008 0.000 0.192 38 K C 1.230 177.832 176.600 0.004 0.000 1.027 38 K CA 0.695 56.985 56.287 0.005 0.000 1.054 38 K CB 0.332 32.834 32.500 0.003 0.000 0.824 38 K HN 0.116 nan 8.250 nan 0.000 0.510 39 A N 1.542 124.366 122.820 0.007 0.000 2.535 39 A HA 0.114 4.439 4.320 0.008 0.000 0.273 39 A C 1.750 179.338 177.584 0.008 0.000 1.267 39 A CA -0.181 51.860 52.037 0.007 0.000 0.940 39 A CB -0.088 18.918 19.000 0.011 0.000 1.101 39 A HN 0.351 nan 8.150 nan 0.000 0.521 40 S N 0.418 116.122 115.700 0.007 0.000 2.370 40 S HA -0.242 4.233 4.470 0.008 0.000 0.226 40 S C 2.062 176.665 174.600 0.005 0.000 1.033 40 S CA 2.212 60.416 58.200 0.006 0.000 1.011 40 S CB -1.440 61.763 63.200 0.005 0.000 0.852 40 S HN 0.879 nan 8.310 nan 0.000 0.457 41 T N 1.090 115.646 114.554 0.002 0.000 2.803 41 T HA 0.036 4.391 4.350 0.008 0.000 0.269 41 T C 1.768 176.469 174.700 0.002 0.000 1.052 41 T CA 1.291 63.392 62.100 0.001 0.000 1.136 41 T CB -0.818 68.049 68.868 -0.002 0.000 0.864 41 T HN 0.432 nan 8.240 nan 0.000 0.467 42 L N 0.559 121.784 121.223 0.004 0.000 2.179 42 L HA 0.227 4.572 4.340 0.008 0.000 0.208 42 L C 3.301 180.177 176.870 0.010 0.000 1.096 42 L CA 0.829 55.673 54.840 0.007 0.000 0.779 42 L CB -0.664 41.400 42.059 0.009 0.000 0.922 42 L HN 0.370 nan 8.230 nan 0.000 0.443 43 A N -0.030 122.796 122.820 0.010 0.000 1.930 43 A HA -0.204 4.121 4.320 0.008 0.000 0.217 43 A C 1.879 179.469 177.584 0.010 0.000 1.175 43 A CA 1.692 53.736 52.037 0.012 0.000 0.627 43 A CB -0.416 18.590 19.000 0.011 0.000 0.815 43 A HN 0.309 nan 8.150 nan 0.000 0.443 44 D N 0.068 120.473 120.400 0.007 0.000 2.149 44 D HA -0.159 4.486 4.640 0.008 0.000 0.198 44 D C 1.884 178.188 176.300 0.006 0.000 0.990 44 D CA 1.405 55.408 54.000 0.006 0.000 0.839 44 D CB -0.367 40.435 40.800 0.003 0.000 0.948 44 D HN 0.663 nan 8.370 nan 0.000 0.460 45 Q N -0.797 119.007 119.800 0.007 0.000 2.444 45 Q HA 0.220 4.565 4.340 0.008 0.000 0.206 45 Q C 1.173 177.180 176.000 0.012 0.000 0.948 45 Q CA 0.596 56.403 55.803 0.007 0.000 0.946 45 Q CB 0.699 29.440 28.738 0.005 0.000 1.027 45 Q HN 0.316 nan 8.270 nan 0.000 0.513 46 G N 0.426 109.233 108.800 0.013 0.000 2.176 46 G HA2 -0.234 3.730 3.960 0.008 0.000 0.232 46 G HA3 -0.234 3.730 3.960 0.008 0.000 0.232 46 G C 0.178 175.090 174.900 0.020 0.000 0.986 46 G CA -0.152 44.958 45.100 0.016 0.000 0.643 46 G HN 0.212 nan 8.290 nan 0.000 0.522 47 V N 1.791 121.717 119.914 0.020 0.000 2.521 47 V HA 0.310 4.435 4.120 0.008 0.000 0.286 47 V C 1.017 177.125 176.094 0.022 0.000 1.034 47 V CA 0.056 62.370 62.300 0.023 0.000 1.045 47 V CB 1.524 33.361 31.823 0.023 0.000 0.974 47 V HN 0.463 nan 8.190 nan 0.000 0.480 48 E N 4.251 124.465 120.200 0.024 0.000 2.376 48 E HA 0.231 4.586 4.350 0.008 0.000 0.266 48 E C -1.081 175.534 176.600 0.026 0.000 1.009 48 E CA -0.314 56.100 56.400 0.023 0.000 0.902 48 E CB 1.040 30.753 29.700 0.023 0.000 0.972 48 E HN 0.488 nan 8.360 nan 0.000 0.439 49 V N 5.513 125.442 119.914 0.025 0.000 2.417 49 V HA 0.443 4.567 4.120 0.008 0.000 0.291 49 V C -0.107 176.007 176.094 0.033 0.000 1.024 49 V CA -0.602 61.715 62.300 0.028 0.000 0.861 49 V CB 1.586 33.424 31.823 0.025 0.000 0.985 49 V HN 0.686 nan 8.190 nan 0.000 0.436 50 R N 1.757 122.278 120.500 0.035 0.000 2.670 50 R HA 0.421 4.766 4.340 0.008 0.000 0.289 50 R C -0.392 175.936 176.300 0.046 0.000 0.965 50 R CA -0.734 55.390 56.100 0.041 0.000 0.899 50 R CB 1.411 31.727 30.300 0.025 0.000 1.173 50 R HN 0.865 nan 8.270 nan 0.000 0.456 51 H N 1.396 120.450 119.070 -0.027 0.000 2.767 51 H HA 0.388 4.949 4.556 0.008 0.000 0.316 51 H C -0.857 174.436 175.328 -0.060 0.000 1.059 51 H CA 0.296 56.322 56.048 -0.036 0.000 1.461 51 H CB 0.862 30.604 29.762 -0.033 0.000 1.475 51 H HN 0.784 nan 8.280 nan 0.000 0.531 52 G N 3.799 112.232 108.800 -0.612 0.000 2.719 52 G HA2 0.257 4.221 3.960 0.008 0.000 0.298 52 G HA3 0.257 4.221 3.960 0.008 0.000 0.298 52 G C -1.757 172.864 174.900 -0.464 0.000 1.411 52 G CA -0.626 44.171 45.100 -0.505 0.000 0.991 52 G HN 0.629 nan 8.290 nan 0.000 0.509 53 D N 1.000 121.220 120.400 -0.301 0.000 2.478 53 D HA 0.146 4.791 4.640 0.008 0.000 0.240 53 D C 0.224 176.572 176.300 0.079 0.000 1.364 53 D CA -0.554 53.362 54.000 -0.140 0.000 0.987 53 D CB 1.005 41.727 40.800 -0.130 0.000 1.328 53 D HN 0.199 nan 8.370 nan 0.000 0.584 54 Y N 1.939 122.217 120.300 -0.036 0.000 2.283 54 Y HA -0.142 4.413 4.550 0.009 0.000 0.285 54 Y C 2.096 178.003 175.900 0.012 0.000 1.176 54 Y CA 0.967 59.077 58.100 0.017 0.000 1.229 54 Y CB -0.511 38.010 38.460 0.103 0.000 0.975 54 Y HN 0.523 nan 8.280 nan 0.000 0.537 55 N N 0.046 118.846 118.700 0.168 0.000 2.422 55 N HA -0.059 4.685 4.740 0.008 0.000 0.181 55 N C -0.419 175.129 175.510 0.063 0.000 1.080 55 N CA 0.289 53.400 53.050 0.101 0.000 0.893 55 N CB 0.237 38.776 38.487 0.087 0.000 0.973 55 N HN 0.443 nan 8.380 nan 0.000 0.456 56 Q N 0.199 120.031 119.800 0.054 0.000 2.771 56 Q HA 0.253 4.597 4.340 0.008 0.000 0.247 56 Q C -2.099 173.909 176.000 0.013 0.000 0.986 56 Q CA -1.752 54.073 55.803 0.037 0.000 0.713 56 Q CB 2.026 30.798 28.738 0.056 0.000 1.241 56 Q HN 0.062 nan 8.270 nan 0.000 0.488 57 P HA -0.314 nan 4.420 nan 0.000 0.218 57 P C 1.244 178.528 177.300 -0.026 0.000 1.154 57 P CA 1.503 64.592 63.100 -0.018 0.000 0.872 57 P CB 0.201 31.896 31.700 -0.009 0.000 0.790 58 E N 0.221 120.417 120.200 -0.007 0.000 2.394 58 E HA -0.195 4.159 4.350 0.008 0.000 0.202 58 E C 1.473 178.071 176.600 -0.003 0.000 1.029 58 E CA 1.944 58.342 56.400 -0.003 0.000 0.855 58 E CB -1.024 28.681 29.700 0.009 0.000 0.770 58 E HN 0.408 nan 8.360 nan 0.000 0.527 59 S N -0.055 115.639 115.700 -0.011 0.000 2.492 59 S HA 0.126 4.601 4.470 0.008 0.000 0.218 59 S C 2.081 176.598 174.600 -0.139 0.000 1.016 59 S CA -0.169 58.028 58.200 -0.005 0.000 0.916 59 S CB -0.316 62.896 63.200 0.021 0.000 0.791 59 S HN 0.237 nan 8.310 nan 0.000 0.513 60 L N 0.958 122.056 121.223 -0.209 0.000 2.131 60 L HA 0.036 4.380 4.340 0.008 0.000 0.206 60 L C 3.107 179.718 176.870 -0.431 0.000 1.087 60 L CA 1.042 55.609 54.840 -0.455 0.000 0.767 60 L CB -0.675 41.129 42.059 -0.426 0.000 0.917 60 L HN 0.356 nan 8.230 nan 0.000 0.441 61 Q N 1.293 120.986 119.800 -0.179 0.000 2.047 61 Q HA -0.298 4.047 4.340 0.008 0.000 0.211 61 Q C 2.255 178.212 176.000 -0.072 0.000 1.005 61 Q CA 2.483 58.241 55.803 -0.075 0.000 0.866 61 Q CB -0.166 28.555 28.738 -0.030 0.000 0.938 61 Q HN 0.417 nan 8.270 nan 0.000 0.414 62 K N -0.284 120.070 120.400 -0.076 0.000 2.211 62 K HA -0.058 4.267 4.320 0.008 0.000 0.203 62 K C 1.716 178.277 176.600 -0.065 0.000 1.050 62 K CA 1.209 57.471 56.287 -0.042 0.000 0.945 62 K CB -0.199 32.292 32.500 -0.015 0.000 0.732 62 K HN 0.182 nan 8.250 nan 0.000 0.451 63 A N 0.669 123.378 122.820 -0.184 0.000 1.930 63 A HA -0.014 4.311 4.320 0.008 0.000 0.217 63 A C 1.456 179.010 177.584 -0.052 0.000 1.175 63 A CA 0.862 52.770 52.037 -0.216 0.000 0.627 63 A CB -0.436 18.294 19.000 -0.449 0.000 0.815 63 A HN 0.315 nan 8.150 nan 0.000 0.443 64 F N -0.189 119.751 119.950 -0.018 0.000 2.749 64 F HA 0.442 4.975 4.527 0.009 0.000 0.300 64 F C 1.434 177.220 175.800 -0.024 0.000 1.103 64 F CA -0.768 57.216 58.000 -0.027 0.000 1.342 64 F CB -0.828 38.145 39.000 -0.044 0.000 1.098 64 F HN 0.144 nan 8.300 nan 0.000 0.586 65 A N 0.231 123.133 122.820 0.136 0.000 2.522 65 A HA 0.424 4.748 4.320 0.008 0.000 0.256 65 A C 1.594 179.210 177.584 0.054 0.000 1.086 65 A CA 0.818 52.901 52.037 0.077 0.000 0.763 65 A CB -0.803 18.222 19.000 0.041 0.000 1.024 65 A HN 0.916 nan 8.150 nan 0.000 0.502 66 G N 0.929 109.753 108.800 0.038 0.000 2.179 66 G HA2 -0.104 3.861 3.960 0.008 0.000 0.260 66 G HA3 -0.104 3.861 3.960 0.008 0.000 0.260 66 G C 0.594 175.487 174.900 -0.011 0.000 0.977 66 G CA 0.650 45.759 45.100 0.015 0.000 0.641 66 G HN 2.354 nan 8.290 nan 0.000 0.533 67 V N -0.095 119.816 119.914 -0.005 0.000 2.686 67 V HA 0.766 4.891 4.120 0.008 0.000 0.295 67 V C 1.218 177.258 176.094 -0.091 0.000 1.055 67 V CA 1.118 63.382 62.300 -0.060 0.000 1.050 67 V CB 1.474 33.281 31.823 -0.026 0.000 0.984 67 V HN 0.436 nan 8.190 nan 0.000 0.482 68 S N 4.081 119.668 115.700 -0.189 0.000 2.356 68 S HA 0.199 4.674 4.470 0.008 0.000 0.219 68 S C 0.513 175.062 174.600 -0.084 0.000 1.036 68 S CA 0.669 58.778 58.200 -0.152 0.000 0.965 68 S CB -0.138 62.887 63.200 -0.292 0.000 0.864 68 S HN 0.846 nan 8.310 nan 0.000 0.471 69 K N 1.087 121.404 120.400 -0.138 0.000 2.376 69 K HA 0.506 4.831 4.320 0.008 0.000 0.257 69 K C -1.746 174.849 176.600 -0.009 0.000 0.939 69 K CA -0.576 55.710 56.287 -0.001 0.000 0.809 69 K CB 2.152 34.683 32.500 0.051 0.000 1.121 69 K HN 0.025 nan 8.250 nan 0.000 0.425 70 L N 4.355 125.586 121.223 0.013 0.000 2.305 70 L HA 0.371 4.715 4.340 0.008 0.000 0.284 70 L C -1.315 175.605 176.870 0.083 0.000 1.013 70 L CA -0.902 53.928 54.840 -0.018 0.000 0.819 70 L CB 1.144 43.085 42.059 -0.196 0.000 1.227 70 L HN 0.539 nan 8.230 nan 0.000 0.417 71 L N 6.457 127.748 121.223 0.113 0.000 2.268 71 L HA 0.413 4.758 4.340 0.008 0.000 0.289 71 L C -1.184 175.837 176.870 0.251 0.000 1.064 71 L CA 0.097 55.036 54.840 0.166 0.000 0.824 71 L CB 0.409 42.547 42.059 0.132 0.000 1.202 71 L HN 0.568 nan 8.230 nan 0.000 0.433 72 F N 7.318 127.324 119.950 0.094 0.000 2.313 72 F HA 0.505 5.036 4.527 0.007 0.000 0.369 72 F C -0.492 175.402 175.800 0.157 0.000 1.109 72 F CA -1.739 56.341 58.000 0.134 0.000 1.132 72 F CB 0.163 39.222 39.000 0.097 0.000 1.291 72 F HN 0.312 nan 8.300 nan 0.000 0.496 73 I N 5.606 126.430 120.570 0.423 0.000 2.353 73 I HA 0.201 4.375 4.170 0.008 0.000 0.293 73 I C 0.438 176.688 176.117 0.222 0.000 0.992 73 I CA -0.766 60.627 61.300 0.154 0.000 1.268 73 I CB 1.469 39.567 38.000 0.163 0.000 1.387 73 I HN 0.586 nan 8.210 nan 0.000 0.478 74 S N 4.116 119.808 115.700 -0.014 0.000 2.568 74 S HA 0.253 4.728 4.470 0.008 0.000 0.282 74 S C 0.499 175.330 174.600 0.384 0.000 1.338 74 S CA -0.823 57.491 58.200 0.190 0.000 1.045 74 S CB 0.959 64.292 63.200 0.222 0.000 0.873 74 S HN 0.810 nan 8.310 nan 0.000 0.516 75 G N 1.850 111.044 108.800 0.656 0.000 2.432 75 G HA2 0.386 4.350 3.960 0.008 0.000 0.239 75 G HA3 0.386 4.350 3.960 0.008 0.000 0.239 75 G C -1.006 173.951 174.900 0.094 0.000 1.291 75 G CA -1.287 44.044 45.100 0.384 0.000 0.863 75 G HN 0.645 nan 8.290 nan 0.000 0.560 76 P HA -0.088 nan 4.420 nan 0.000 0.225 76 P C 0.705 177.714 177.300 -0.486 0.000 1.156 76 P CA 0.315 63.277 63.100 -0.231 0.000 0.787 76 P CB 0.058 31.655 31.700 -0.172 0.000 0.802 77 H N 0.022 118.902 119.070 -0.318 0.000 3.107 77 H HA -0.123 4.437 4.556 0.008 0.000 0.342 77 H C 0.270 175.327 175.328 -0.453 0.000 1.076 77 H CA 1.112 56.987 56.048 -0.288 0.000 1.356 77 H CB 0.312 30.015 29.762 -0.098 0.000 1.281 77 H HN 0.104 nan 8.280 nan 0.000 0.604 78 Y N -0.058 120.459 120.300 0.361 0.000 2.481 78 Y HA 0.038 4.593 4.550 0.008 0.000 0.247 78 Y C 0.736 176.736 175.900 0.167 0.000 1.151 78 Y CA -0.402 57.806 58.100 0.180 0.000 1.238 78 Y CB 0.566 39.078 38.460 0.087 0.000 1.179 78 Y HN 0.464 nan 8.280 nan 0.000 0.524 79 D N 1.038 121.631 120.400 0.323 0.000 2.383 79 D HA -0.010 4.635 4.640 0.008 0.000 0.245 79 D C 0.774 177.020 176.300 -0.090 0.000 1.263 79 D CA 0.363 54.366 54.000 0.005 0.000 0.936 79 D CB 0.265 40.948 40.800 -0.196 0.000 1.053 79 D HN 0.129 nan 8.370 nan 0.000 0.507 80 N N 2.150 120.832 118.700 -0.031 0.000 2.061 80 N HA -0.157 4.588 4.740 0.008 0.000 0.193 80 N C 1.414 176.865 175.510 -0.100 0.000 1.030 80 N CA 1.427 54.438 53.050 -0.066 0.000 0.856 80 N CB -0.247 38.229 38.487 -0.018 0.000 1.023 80 N HN 0.435 nan 8.380 nan 0.000 0.424 81 T N 1.795 116.303 114.554 -0.077 0.000 2.788 81 T HA -0.087 4.267 4.350 0.008 0.000 0.268 81 T C 2.010 176.641 174.700 -0.115 0.000 1.044 81 T CA 0.486 62.540 62.100 -0.078 0.000 1.139 81 T CB -0.325 68.512 68.868 -0.052 0.000 0.867 81 T HN 0.088 nan 8.240 nan 0.000 0.454 82 L N 0.862 121.990 121.223 -0.157 0.000 2.017 82 L HA 0.017 4.362 4.340 0.008 0.000 0.208 82 L C 2.145 178.892 176.870 -0.206 0.000 1.073 82 L CA 1.428 56.150 54.840 -0.196 0.000 0.745 82 L CB -0.851 41.010 42.059 -0.331 0.000 0.894 82 L HN 0.105 nan 8.230 nan 0.000 0.432 83 L N -0.363 120.708 121.223 -0.252 0.000 2.043 83 L HA -0.266 4.078 4.340 0.008 0.000 0.212 83 L C 2.437 179.055 176.870 -0.420 0.000 1.075 83 L CA 1.731 56.353 54.840 -0.364 0.000 0.752 83 L CB -0.729 41.099 42.059 -0.385 0.000 0.891 83 L HN 0.281 nan 8.230 nan 0.000 0.432 84 I N -1.577 118.843 120.570 -0.251 0.000 2.118 84 I HA -0.313 3.862 4.170 0.008 0.000 0.241 84 I C 2.499 178.561 176.117 -0.092 0.000 1.070 84 I CA 1.404 62.616 61.300 -0.148 0.000 1.327 84 I CB -1.354 36.596 38.000 -0.084 0.000 1.034 84 I HN 0.085 nan 8.210 nan 0.000 0.405 85 V N 0.816 120.679 119.914 -0.086 0.000 2.287 85 V HA -0.295 3.829 4.120 0.008 0.000 0.248 85 V C 2.653 178.730 176.094 -0.028 0.000 1.053 85 V CA 1.774 64.045 62.300 -0.048 0.000 1.027 85 V CB -0.811 30.985 31.823 -0.046 0.000 0.646 85 V HN 0.471 nan 8.190 nan 0.000 0.447 86 Q N -0.740 119.038 119.800 -0.036 0.000 2.030 86 Q HA -0.256 4.089 4.340 0.008 0.000 0.204 86 Q C 2.195 178.227 176.000 0.053 0.000 0.986 86 Q CA 2.311 58.132 55.803 0.030 0.000 0.843 86 Q CB -0.343 28.459 28.738 0.106 0.000 0.904 86 Q HN 0.765 nan 8.270 nan 0.000 0.420 87 H N -0.404 118.662 119.070 -0.006 0.000 2.353 87 H HA -0.079 4.482 4.556 0.007 0.000 0.300 87 H C 2.153 177.458 175.328 -0.038 0.000 1.090 87 H CA 0.405 56.486 56.048 0.055 0.000 1.327 87 H CB 0.046 29.899 29.762 0.151 0.000 1.383 87 H HN 0.335 nan 8.280 nan 0.000 0.508 88 A N 1.386 124.257 122.820 0.084 0.000 1.908 88 A HA -0.207 4.117 4.320 0.008 0.000 0.218 88 A C 2.146 179.716 177.584 -0.023 0.000 1.181 88 A CA 1.625 53.671 52.037 0.015 0.000 0.627 88 A CB -0.305 18.695 19.000 0.001 0.000 0.818 88 A HN 0.421 nan 8.150 nan 0.000 0.445 89 N N 0.048 118.730 118.700 -0.030 0.000 2.188 89 N HA -0.102 4.643 4.740 0.008 0.000 0.184 89 N C 1.768 177.231 175.510 -0.079 0.000 1.018 89 N CA 1.483 54.508 53.050 -0.042 0.000 0.858 89 N CB -0.315 38.157 38.487 -0.025 0.000 0.989 89 N HN 0.274 nan 8.380 nan 0.000 0.426 90 V N 1.137 120.940 119.914 -0.185 0.000 2.287 90 V HA -0.182 3.942 4.120 0.008 0.000 0.248 90 V C 2.486 178.420 176.094 -0.267 0.000 1.053 90 V CA 1.229 63.342 62.300 -0.312 0.000 1.027 90 V CB -0.473 30.798 31.823 -0.921 0.000 0.646 90 V HN 0.049 nan 8.190 nan 0.000 0.447 91 V N -0.142 119.614 119.914 -0.264 0.000 2.295 91 V HA -0.291 3.833 4.120 0.008 0.000 0.246 91 V C 2.422 178.463 176.094 -0.087 0.000 1.049 91 V CA 2.377 64.574 62.300 -0.172 0.000 1.024 91 V CB -0.686 31.093 31.823 -0.073 0.000 0.648 91 V HN 0.558 nan 8.190 nan 0.000 0.447 92 K N 0.297 120.668 120.400 -0.048 0.000 2.063 92 K HA -0.189 4.136 4.320 0.008 0.000 0.208 92 K C 2.152 178.759 176.600 0.013 0.000 1.048 92 K CA 1.633 57.911 56.287 -0.016 0.000 0.928 92 K CB -0.302 32.191 32.500 -0.011 0.000 0.713 92 K HN 0.435 nan 8.250 nan 0.000 0.442 93 A N 0.818 123.668 122.820 0.051 0.000 1.969 93 A HA -0.038 4.287 4.320 0.008 0.000 0.218 93 A C 2.251 179.981 177.584 0.244 0.000 1.169 93 A CA 1.622 53.747 52.037 0.147 0.000 0.635 93 A CB -0.572 18.523 19.000 0.159 0.000 0.810 93 A HN 0.472 nan 8.150 nan 0.000 0.445 94 A N -0.471 122.403 122.820 0.089 0.000 1.930 94 A HA -0.120 4.205 4.320 0.008 0.000 0.217 94 A C 2.272 179.818 177.584 -0.063 0.000 1.175 94 A CA 1.504 53.445 52.037 -0.160 0.000 0.627 94 A CB -0.466 18.270 19.000 -0.439 0.000 0.815 94 A HN 0.395 nan 8.150 nan 0.000 0.443 95 R N 0.323 120.802 120.500 -0.035 0.000 2.070 95 R HA -0.143 4.201 4.340 0.008 0.000 0.233 95 R C 1.279 177.583 176.300 0.006 0.000 1.137 95 R CA 2.038 58.128 56.100 -0.017 0.000 0.945 95 R CB -0.744 29.549 30.300 -0.013 0.000 0.845 95 R HN 0.470 nan 8.270 nan 0.000 0.430 96 D N 0.368 120.782 120.400 0.023 0.000 2.144 96 D HA -0.109 4.536 4.640 0.008 0.000 0.199 96 D C 1.569 177.893 176.300 0.039 0.000 0.984 96 D CA 1.462 55.479 54.000 0.029 0.000 0.834 96 D CB -0.216 40.603 40.800 0.031 0.000 0.955 96 D HN 0.338 nan 8.370 nan 0.000 0.465 97 A N 0.080 122.939 122.820 0.065 0.000 2.168 97 A HA 0.274 4.599 4.320 0.008 0.000 0.215 97 A C 1.734 179.342 177.584 0.040 0.000 1.152 97 A CA 1.234 53.314 52.037 0.072 0.000 0.716 97 A CB -0.444 18.644 19.000 0.146 0.000 0.794 97 A HN 0.276 nan 8.150 nan 0.000 0.465 98 G N -0.848 107.964 108.800 0.021 0.000 2.225 98 G HA2 -0.169 3.795 3.960 0.008 0.000 0.264 98 G HA3 -0.169 3.795 3.960 0.008 0.000 0.264 98 G C 0.143 175.043 174.900 0.001 0.000 1.060 98 G CA 0.124 45.230 45.100 0.011 0.000 0.833 98 G HN 0.754 nan 8.290 nan 0.000 0.498 99 V N 0.347 120.248 119.914 -0.021 0.000 2.788 99 V HA 0.101 4.226 4.120 0.008 0.000 0.307 99 V C 1.640 177.725 176.094 -0.016 0.000 1.069 99 V CA 1.035 63.309 62.300 -0.042 0.000 1.173 99 V CB 1.193 32.943 31.823 -0.122 0.000 0.925 99 V HN 0.468 nan 8.190 nan 0.000 0.492 100 K N 2.496 122.904 120.400 0.013 0.000 2.354 100 K HA 0.163 4.488 4.320 0.008 0.000 0.194 100 K C 0.214 176.881 176.600 0.112 0.000 1.045 100 K CA 0.304 56.624 56.287 0.055 0.000 1.026 100 K CB 0.468 33.011 32.500 0.072 0.000 0.866 100 K HN 0.802 nan 8.250 nan 0.000 0.530 101 H N -0.283 118.783 119.070 -0.008 0.000 2.966 101 H HA 0.413 4.973 4.556 0.008 0.000 0.347 101 H C -1.578 173.753 175.328 0.006 0.000 1.048 101 H CA -0.470 55.581 56.048 0.005 0.000 1.295 101 H CB 1.042 30.818 29.762 0.022 0.000 1.744 101 H HN -0.119 nan 8.280 nan 0.000 0.513 102 I N 4.235 124.608 120.570 -0.329 0.000 2.355 102 I HA 0.538 4.713 4.170 0.008 0.000 0.288 102 I C -0.272 175.796 176.117 -0.083 0.000 0.999 102 I CA -0.720 60.517 61.300 -0.106 0.000 1.163 102 I CB 1.566 39.555 38.000 -0.018 0.000 1.316 102 I HN 0.673 nan 8.210 nan 0.000 0.454 103 A N 6.580 129.476 122.820 0.128 0.000 2.292 103 A HA 0.609 4.934 4.320 0.008 0.000 0.319 103 A C -1.410 176.337 177.584 0.272 0.000 1.206 103 A CA -0.293 51.864 52.037 0.201 0.000 0.835 103 A CB 0.656 19.788 19.000 0.220 0.000 1.164 103 A HN 0.629 nan 8.150 nan 0.000 0.505 104 Y N 1.897 122.283 120.300 0.144 0.000 2.409 104 Y HA 0.535 5.089 4.550 0.008 0.000 0.343 104 Y C 0.371 176.240 175.900 -0.052 0.000 0.973 104 Y CA -0.567 57.520 58.100 -0.023 0.000 1.064 104 Y CB 1.966 40.382 38.460 -0.072 0.000 1.207 104 Y HN 0.693 nan 8.280 nan 0.000 0.452 105 T N 2.816 116.808 114.554 -0.936 0.000 2.794 105 T HA 0.670 5.024 4.350 0.008 0.000 0.304 105 T C 0.425 174.431 174.700 -1.156 0.000 0.973 105 T CA -0.014 61.642 62.100 -0.741 0.000 0.972 105 T CB 0.168 68.802 68.868 -0.390 0.000 0.952 105 T HN 0.868 nan 8.240 nan 0.000 0.509 106 G N 1.791 110.104 108.800 -0.811 0.000 2.940 106 G HA2 0.511 4.476 3.960 0.008 0.000 0.164 106 G HA3 0.511 4.476 3.960 0.008 0.000 0.164 106 G C -1.560 172.943 174.900 -0.662 0.000 1.326 106 G CA -0.763 43.884 45.100 -0.755 0.000 1.020 106 G HN 0.622 nan 8.290 nan 0.000 0.586 107 Y N 0.734 120.672 120.300 -0.603 0.000 2.361 107 Y HA 0.636 5.191 4.550 0.008 0.000 0.337 107 Y C 0.309 176.085 175.900 -0.206 0.000 0.965 107 Y CA -1.761 56.111 58.100 -0.380 0.000 1.091 107 Y CB 1.218 39.529 38.460 -0.248 0.000 1.182 107 Y HN 0.678 nan 8.280 nan 0.000 0.450 108 A N 4.997 127.693 122.820 -0.206 0.000 2.520 108 A HA 0.353 4.677 4.320 0.008 0.000 0.245 108 A C -0.155 177.185 177.584 -0.408 0.000 1.072 108 A CA 0.073 51.868 52.037 -0.404 0.000 0.761 108 A CB -0.924 17.914 19.000 -0.270 0.000 1.004 108 A HN 0.869 nan 8.150 nan 0.000 0.499 109 F N -0.222 119.611 119.950 -0.196 0.000 3.091 109 F HA -0.326 4.205 4.527 0.007 0.000 0.288 109 F C 1.693 177.371 175.800 -0.203 0.000 0.907 109 F CA 0.636 58.536 58.000 -0.166 0.000 1.028 109 F CB -1.956 36.949 39.000 -0.158 0.000 1.022 109 F HN 0.769 nan 8.300 nan 0.000 0.665 110 A N -0.510 122.252 122.820 -0.096 0.000 1.940 110 A HA -0.206 4.119 4.320 0.008 0.000 0.219 110 A C 2.033 179.646 177.584 0.048 0.000 1.176 110 A CA 2.015 54.024 52.037 -0.047 0.000 0.631 110 A CB -0.353 18.667 19.000 0.032 0.000 0.814 110 A HN 0.517 nan 8.150 nan 0.000 0.446 111 E N -0.146 120.095 120.200 0.069 0.000 2.265 111 E HA -0.129 4.225 4.350 0.008 0.000 0.196 111 E C 1.333 177.986 176.600 0.088 0.000 0.996 111 E CA 1.308 57.767 56.400 0.098 0.000 0.832 111 E CB -0.107 29.649 29.700 0.094 0.000 0.756 111 E HN 0.714 nan 8.360 nan 0.000 0.491 112 E N -0.389 119.852 120.200 0.069 0.000 2.476 112 E HA 0.141 4.496 4.350 0.008 0.000 0.196 112 E C -0.244 176.369 176.600 0.022 0.000 1.029 112 E CA -0.121 56.305 56.400 0.043 0.000 0.896 112 E CB 0.741 30.453 29.700 0.021 0.000 1.012 112 E HN -0.045 nan 8.360 nan 0.000 0.475 113 S N 0.499 116.210 115.700 0.019 0.000 2.601 113 S HA 0.211 4.686 4.470 0.008 0.000 0.271 113 S C 0.809 175.417 174.600 0.012 0.000 1.305 113 S CA -0.666 57.533 58.200 -0.002 0.000 1.022 113 S CB 0.492 63.684 63.200 -0.013 0.000 0.940 113 S HN 0.412 nan 8.310 nan 0.000 0.525 114 I N 2.900 123.484 120.570 0.024 0.000 3.874 114 I HA 0.508 4.683 4.170 0.008 0.000 0.331 114 I C -0.876 175.252 176.117 0.019 0.000 1.489 114 I CA -0.098 61.217 61.300 0.025 0.000 1.187 114 I CB -0.179 37.841 38.000 0.034 0.000 1.150 114 I HN 0.371 nan 8.210 nan 0.000 0.412 115 I N 1.576 122.142 120.570 -0.007 0.000 2.569 115 I HA 0.346 4.520 4.170 0.008 0.000 0.290 115 I C -1.876 174.168 176.117 -0.122 0.000 1.088 115 I CA -1.642 59.660 61.300 0.003 0.000 1.047 115 I CB 2.356 40.424 38.000 0.112 0.000 1.237 115 I HN -0.160 nan 8.210 nan 0.000 0.421 116 P HA -0.146 nan 4.420 nan 0.000 0.219 116 P C 1.652 178.908 177.300 -0.074 0.000 1.146 116 P CA 0.711 63.739 63.100 -0.121 0.000 0.808 116 P CB 0.357 32.064 31.700 0.011 0.000 0.779 117 L N -0.507 120.704 121.223 -0.020 0.000 2.191 117 L HA -0.094 4.250 4.340 0.008 0.000 0.212 117 L C 2.120 179.049 176.870 0.099 0.000 1.103 117 L CA 1.621 56.458 54.840 -0.005 0.000 0.769 117 L CB -1.270 40.774 42.059 -0.025 0.000 0.908 117 L HN -0.107 nan 8.230 nan 0.000 0.438 118 A N -1.356 121.559 122.820 0.158 0.000 1.930 118 A HA -0.233 4.092 4.320 0.008 0.000 0.217 118 A C 2.067 179.781 177.584 0.218 0.000 1.175 118 A CA 1.771 53.981 52.037 0.289 0.000 0.627 118 A CB -0.989 18.127 19.000 0.195 0.000 0.815 118 A HN 0.706 nan 8.150 nan 0.000 0.443 119 H N -1.267 117.879 119.070 0.127 0.000 2.423 119 H HA -0.046 4.515 4.556 0.008 0.000 0.297 119 H C 2.034 177.384 175.328 0.036 0.000 1.075 119 H CA 0.783 56.876 56.048 0.075 0.000 1.342 119 H CB 0.059 29.849 29.762 0.046 0.000 1.395 119 H HN 0.305 nan 8.280 nan 0.000 0.530 120 V N 0.852 120.818 119.914 0.087 0.000 2.295 120 V HA -0.285 3.840 4.120 0.008 0.000 0.246 120 V C 2.172 178.246 176.094 -0.035 0.000 1.049 120 V CA 1.867 64.135 62.300 -0.053 0.000 1.024 120 V CB -0.427 31.260 31.823 -0.226 0.000 0.648 120 V HN 0.607 nan 8.190 nan 0.000 0.447 121 H N -0.733 118.419 119.070 0.136 0.000 2.395 121 H HA 0.045 4.605 4.556 0.007 0.000 0.299 121 H C 2.348 177.682 175.328 0.010 0.000 1.070 121 H CA 1.360 57.494 56.048 0.143 0.000 1.356 121 H CB -0.151 29.707 29.762 0.160 0.000 1.401 121 H HN 0.321 nan 8.280 nan 0.000 0.524 122 L N 0.377 121.701 121.223 0.167 0.000 2.012 122 L HA -0.176 4.168 4.340 0.008 0.000 0.210 122 L C 2.886 179.817 176.870 0.101 0.000 1.073 122 L CA 1.126 56.021 54.840 0.091 0.000 0.748 122 L CB -0.479 41.695 42.059 0.192 0.000 0.891 122 L HN 0.204 nan 8.230 nan 0.000 0.431 123 A N -0.690 122.194 122.820 0.106 0.000 1.940 123 A HA -0.211 4.113 4.320 0.008 0.000 0.219 123 A C 2.350 179.940 177.584 0.009 0.000 1.176 123 A CA 2.394 54.481 52.037 0.084 0.000 0.631 123 A CB -0.901 18.121 19.000 0.038 0.000 0.814 123 A HN 0.425 nan 8.150 nan 0.000 0.446 124 T N -0.067 114.436 114.554 -0.086 0.000 2.777 124 T HA -0.108 4.247 4.350 0.008 0.000 0.266 124 T C 1.744 176.183 174.700 -0.435 0.000 1.040 124 T CA 1.476 63.421 62.100 -0.258 0.000 1.141 124 T CB -0.266 68.334 68.868 -0.446 0.000 0.868 124 T HN 0.651 nan 8.240 nan 0.000 0.444 125 E N 0.253 120.108 120.200 -0.575 0.000 2.058 125 E HA -0.165 4.190 4.350 0.008 0.000 0.194 125 E C 2.003 178.312 176.600 -0.485 0.000 0.997 125 E CA 1.303 57.155 56.400 -0.913 0.000 0.801 125 E CB -0.309 28.607 29.700 -1.306 0.000 0.746 125 E HN 0.551 nan 8.360 nan 0.000 0.450 126 Y N 0.659 120.824 120.300 -0.225 0.000 2.181 126 Y HA -0.215 4.337 4.550 0.004 0.000 0.288 126 Y C 2.443 178.287 175.900 -0.094 0.000 1.146 126 Y CA 1.088 59.116 58.100 -0.120 0.000 1.164 126 Y CB -0.640 37.768 38.460 -0.087 0.000 0.982 126 Y HN 0.052 nan 8.280 nan 0.000 0.515 127 A N -0.526 122.314 122.820 0.033 0.000 1.883 127 A HA -0.242 4.082 4.320 0.008 0.000 0.217 127 A C 2.325 179.902 177.584 -0.013 0.000 1.186 127 A CA 2.475 54.513 52.037 0.003 0.000 0.624 127 A CB -1.324 17.665 19.000 -0.019 0.000 0.822 127 A HN 0.424 nan 8.150 nan 0.000 0.444 128 T N -0.314 114.213 114.554 -0.044 0.000 2.720 128 T HA -0.165 4.190 4.350 0.008 0.000 0.268 128 T C 2.004 176.705 174.700 0.002 0.000 1.037 128 T CA 1.656 63.759 62.100 0.005 0.000 1.144 128 T CB -0.282 68.648 68.868 0.103 0.000 0.864 128 T HN 0.552 nan 8.240 nan 0.000 0.444 129 R N 0.910 121.398 120.500 -0.021 0.000 2.105 129 R HA -0.100 4.245 4.340 0.008 0.000 0.239 129 R C 2.814 179.130 176.300 0.027 0.000 1.135 129 R CA 1.777 57.864 56.100 -0.022 0.000 0.967 129 R CB -0.853 29.429 30.300 -0.029 0.000 0.861 129 R HN 0.550 nan 8.270 nan 0.000 0.442 130 T N -2.744 111.831 114.554 0.035 0.000 3.025 130 T HA -0.085 4.269 4.350 0.008 0.000 0.270 130 T C 1.791 176.503 174.700 0.020 0.000 1.126 130 T CA 1.552 63.670 62.100 0.031 0.000 1.105 130 T CB -0.103 68.780 68.868 0.025 0.000 0.884 130 T HN 0.057 nan 8.240 nan 0.000 0.522 131 T N 1.234 115.797 114.554 0.015 0.000 3.035 131 T HA 0.116 4.471 4.350 0.008 0.000 0.259 131 T C 0.905 175.613 174.700 0.014 0.000 1.078 131 T CA 0.768 62.873 62.100 0.008 0.000 1.132 131 T CB -0.515 68.351 68.868 -0.003 0.000 0.900 131 T HN 0.726 nan 8.240 nan 0.000 0.480 132 N N -0.567 118.149 118.700 0.027 0.000 2.936 132 N HA -0.140 4.604 4.740 0.008 0.000 0.236 132 N C -0.489 175.041 175.510 0.033 0.000 0.930 132 N CA 0.294 53.365 53.050 0.035 0.000 0.966 132 N CB -1.420 37.083 38.487 0.026 0.000 1.090 132 N HN 0.405 nan 8.380 nan 0.000 0.592 133 I N 1.933 122.517 120.570 0.023 0.000 2.556 133 I HA 0.153 4.327 4.170 0.008 0.000 0.284 133 I C -1.842 174.278 176.117 0.006 0.000 1.114 133 I CA -1.495 59.808 61.300 0.006 0.000 1.418 133 I CB 0.415 38.402 38.000 -0.021 0.000 1.394 133 I HN -0.182 nan 8.210 nan 0.000 0.552 134 P HA -0.034 nan 4.420 nan 0.000 0.263 134 P C -1.370 175.728 177.300 -0.337 0.000 1.175 134 P CA 0.484 63.525 63.100 -0.098 0.000 0.761 134 P CB 0.140 31.860 31.700 0.034 0.000 0.794 135 Y N -0.881 119.139 120.300 -0.467 0.000 2.605 135 Y HA 0.840 5.393 4.550 0.004 0.000 0.343 135 Y C -0.810 174.752 175.900 -0.563 0.000 1.036 135 Y CA -1.138 56.562 58.100 -0.666 0.000 1.065 135 Y CB 1.001 39.042 38.460 -0.698 0.000 1.288 135 Y HN 0.144 nan 8.280 nan 0.000 0.481 136 T N 2.876 117.287 114.554 -0.239 0.000 2.928 136 T HA 0.446 4.801 4.350 0.008 0.000 0.296 136 T C -1.354 173.387 174.700 0.068 0.000 1.000 136 T CA -0.496 61.542 62.100 -0.103 0.000 0.989 136 T CB 0.331 69.285 68.868 0.144 0.000 1.005 136 T HN 0.562 nan 8.240 nan 0.000 0.442 137 F N 3.178 123.208 119.950 0.133 0.000 2.350 137 F HA 0.412 4.943 4.527 0.006 0.000 0.365 137 F C 0.308 176.113 175.800 0.008 0.000 1.122 137 F CA -1.103 56.942 58.000 0.074 0.000 1.139 137 F CB 0.618 39.644 39.000 0.044 0.000 1.220 137 F HN 0.220 nan 8.300 nan 0.000 0.499 138 L N 5.738 127.070 121.223 0.181 0.000 2.315 138 L HA 0.392 4.737 4.340 0.008 0.000 0.278 138 L C -0.029 176.825 176.870 -0.026 0.000 1.088 138 L CA -0.387 54.508 54.840 0.092 0.000 0.899 138 L CB 0.304 42.397 42.059 0.057 0.000 1.277 138 L HN 0.520 nan 8.230 nan 0.000 0.431 139 R N 2.361 122.849 120.500 -0.020 0.000 2.296 139 R HA 0.234 4.578 4.340 0.008 0.000 0.327 139 R C -0.501 175.753 176.300 -0.076 0.000 1.137 139 R CA -0.644 55.393 56.100 -0.104 0.000 1.020 139 R CB 0.160 30.380 30.300 -0.135 0.000 1.110 139 R HN 0.452 nan 8.270 nan 0.000 0.499 140 N N 1.598 120.252 118.700 -0.077 0.000 2.530 140 N HA 0.135 4.880 4.740 0.008 0.000 0.273 140 N C 0.099 175.619 175.510 0.016 0.000 1.173 140 N CA -0.027 53.010 53.050 -0.022 0.000 0.967 140 N CB 1.185 39.658 38.487 -0.023 0.000 1.109 140 N HN 0.540 nan 8.380 nan 0.000 0.453 141 A N 1.965 124.819 122.820 0.057 0.000 2.327 141 A HA 0.288 4.613 4.320 0.008 0.000 0.255 141 A C 0.533 178.127 177.584 0.017 0.000 1.099 141 A CA -0.461 51.640 52.037 0.106 0.000 0.801 141 A CB -0.011 19.070 19.000 0.137 0.000 1.062 141 A HN 0.681 nan 8.150 nan 0.000 0.496 142 L N 0.306 121.565 121.223 0.061 0.000 2.554 142 L HA -0.047 4.298 4.340 0.008 0.000 0.293 142 L C -0.502 176.439 176.870 0.120 0.000 1.252 142 L CA 0.170 55.000 54.840 -0.016 0.000 0.862 142 L CB -0.106 42.092 42.059 0.231 0.000 1.113 142 L HN 0.587 nan 8.230 nan 0.000 0.510 143 Y N 0.810 121.225 120.300 0.192 0.000 2.359 143 Y HA 0.066 4.620 4.550 0.008 0.000 0.330 143 Y C 1.611 177.745 175.900 0.390 0.000 1.143 143 Y CA -0.763 57.464 58.100 0.212 0.000 1.318 143 Y CB 0.369 38.897 38.460 0.113 0.000 1.234 143 Y HN 0.552 nan 8.280 nan 0.000 0.522 144 T N 0.653 115.536 114.554 0.550 0.000 2.985 144 T HA -0.111 4.244 4.350 0.008 0.000 0.266 144 T C 0.967 175.921 174.700 0.424 0.000 1.076 144 T CA 1.406 63.847 62.100 0.569 0.000 1.135 144 T CB -0.191 68.893 68.868 0.359 0.000 0.890 144 T HN 0.616 nan 8.240 nan 0.000 0.480 145 D N 1.179 121.759 120.400 0.301 0.000 2.190 145 D HA -0.123 4.522 4.640 0.008 0.000 0.200 145 D C 1.459 177.879 176.300 0.200 0.000 0.992 145 D CA 0.654 54.766 54.000 0.187 0.000 0.854 145 D CB -0.418 40.441 40.800 0.100 0.000 0.936 145 D HN 0.326 nan 8.370 nan 0.000 0.462 146 F N -0.119 119.851 119.950 0.034 0.000 2.186 146 F HA -0.063 4.469 4.527 0.008 0.000 0.299 146 F C 1.325 176.978 175.800 -0.245 0.000 1.090 146 F CA 1.096 58.966 58.000 -0.217 0.000 1.307 146 F CB -0.105 38.583 39.000 -0.520 0.000 1.019 146 F HN -0.066 nan 8.300 nan 0.000 0.489 147 F N -1.424 118.609 119.950 0.139 0.000 2.717 147 F HA 0.270 4.802 4.527 0.007 0.000 0.295 147 F C 0.343 176.186 175.800 0.072 0.000 1.117 147 F CA -0.084 57.988 58.000 0.119 0.000 1.361 147 F CB -0.194 39.077 39.000 0.451 0.000 1.112 147 F HN -0.431 nan 8.300 nan 0.000 0.594 148 V N 2.883 122.934 119.914 0.228 0.000 2.284 148 V HA 0.388 4.513 4.120 0.008 0.000 0.274 148 V C -0.903 175.223 176.094 0.053 0.000 1.023 148 V CA -0.468 61.884 62.300 0.087 0.000 0.808 148 V CB 0.067 31.891 31.823 0.002 0.000 1.035 148 V HN 0.459 nan 8.190 nan 0.000 0.445 149 N N 2.467 121.188 118.700 0.036 0.000 3.622 149 N HA 0.285 5.029 4.740 0.008 0.000 0.352 149 N C 0.640 176.161 175.510 0.019 0.000 1.559 149 N CA -0.723 52.341 53.050 0.024 0.000 0.801 149 N CB 0.565 39.063 38.487 0.018 0.000 2.399 149 N HN -0.074 nan 8.380 nan 0.000 0.545 150 E N -0.001 120.209 120.200 0.016 0.000 2.031 150 E HA -0.059 4.295 4.350 0.008 0.000 0.193 150 E C 1.836 178.451 176.600 0.025 0.000 0.994 150 E CA 1.914 58.325 56.400 0.018 0.000 0.800 150 E CB -1.108 28.602 29.700 0.016 0.000 0.752 150 E HN 0.765 nan 8.360 nan 0.000 0.447 151 G N 1.295 110.111 108.800 0.027 0.000 2.549 151 G HA2 -0.236 3.729 3.960 0.008 0.000 0.222 151 G HA3 -0.236 3.729 3.960 0.008 0.000 0.222 151 G C 1.552 176.488 174.900 0.060 0.000 1.100 151 G CA 0.533 45.658 45.100 0.042 0.000 0.739 151 G HN 0.211 nan 8.290 nan 0.000 0.577 152 L N -0.506 120.750 121.223 0.055 0.000 2.551 152 L HA 0.043 4.388 4.340 0.008 0.000 0.228 152 L C 2.952 179.852 176.870 0.050 0.000 1.153 152 L CA 0.209 55.086 54.840 0.061 0.000 0.851 152 L CB -0.254 41.836 42.059 0.050 0.000 0.959 152 L HN 0.214 nan 8.230 nan 0.000 0.451 153 R N 0.412 120.937 120.500 0.042 0.000 2.081 153 R HA -0.143 4.202 4.340 0.008 0.000 0.235 153 R C 2.538 178.865 176.300 0.046 0.000 1.131 153 R CA 1.320 57.441 56.100 0.036 0.000 0.960 153 R CB -0.526 29.791 30.300 0.028 0.000 0.856 153 R HN 0.341 nan 8.270 nan 0.000 0.436 154 A N 1.047 123.903 122.820 0.059 0.000 1.903 154 A HA -0.237 4.088 4.320 0.008 0.000 0.219 154 A C 2.261 179.897 177.584 0.088 0.000 1.191 154 A CA 2.189 54.272 52.037 0.078 0.000 0.638 154 A CB -0.646 18.418 19.000 0.107 0.000 0.823 154 A HN 0.283 nan 8.150 nan 0.000 0.451 155 S N -0.712 115.041 115.700 0.087 0.000 2.382 155 S HA -0.127 4.348 4.470 0.008 0.000 0.228 155 S C 2.039 176.671 174.600 0.054 0.000 1.027 155 S CA 1.639 59.884 58.200 0.075 0.000 0.991 155 S CB -0.626 62.619 63.200 0.075 0.000 0.823 155 S HN 0.720 nan 8.310 nan 0.000 0.469 156 T N 1.819 116.401 114.554 0.046 0.000 2.635 156 T HA -0.175 4.179 4.350 0.008 0.000 0.267 156 T C 1.786 176.506 174.700 0.032 0.000 1.040 156 T CA 1.483 63.603 62.100 0.033 0.000 1.156 156 T CB -0.292 68.591 68.868 0.026 0.000 0.863 156 T HN 0.461 nan 8.240 nan 0.000 0.430 157 E N 0.070 120.292 120.200 0.036 0.000 2.158 157 E HA -0.060 4.294 4.350 0.008 0.000 0.191 157 E C 2.456 179.079 176.600 0.039 0.000 0.982 157 E CA 0.727 57.146 56.400 0.032 0.000 0.823 157 E CB -0.064 29.653 29.700 0.028 0.000 0.766 157 E HN 0.411 nan 8.360 nan 0.000 0.468 158 S N -0.788 114.945 115.700 0.054 0.000 2.399 158 S HA -0.097 4.378 4.470 0.008 0.000 0.231 158 S C 1.628 176.256 174.600 0.046 0.000 1.022 158 S CA 1.756 59.995 58.200 0.066 0.000 0.983 158 S CB -0.209 63.057 63.200 0.110 0.000 0.803 158 S HN 0.485 nan 8.310 nan 0.000 0.480 159 G N -0.064 108.759 108.800 0.038 0.000 2.176 159 G HA2 -0.021 3.943 3.960 0.008 0.000 0.253 159 G HA3 -0.021 3.943 3.960 0.008 0.000 0.253 159 G C 0.129 175.041 174.900 0.020 0.000 0.979 159 G CA 0.084 45.200 45.100 0.026 0.000 0.641 159 G HN 1.502 nan 8.290 nan 0.000 0.530 160 A N -0.386 122.445 122.820 0.019 0.000 2.449 160 A HA 0.808 5.132 4.320 0.008 0.000 0.302 160 A C -0.434 177.143 177.584 -0.012 0.000 1.048 160 A CA -0.645 51.385 52.037 -0.012 0.000 0.708 160 A CB 1.206 20.171 19.000 -0.059 0.000 1.274 160 A HN 0.726 nan 8.150 nan 0.000 0.410 161 I N 2.554 123.126 120.570 0.003 0.000 2.307 161 I HA 0.308 4.483 4.170 0.008 0.000 0.289 161 I C -0.578 175.462 176.117 -0.127 0.000 1.021 161 I CA -0.739 60.568 61.300 0.012 0.000 1.224 161 I CB 1.403 39.499 38.000 0.161 0.000 1.376 161 I HN 0.292 nan 8.210 nan 0.000 0.470 162 V N 5.502 125.222 119.914 -0.323 0.000 2.406 162 V HA 0.510 4.635 4.120 0.008 0.000 0.272 162 V C 0.479 176.260 176.094 -0.522 0.000 1.043 162 V CA -0.202 61.773 62.300 -0.540 0.000 0.915 162 V CB 1.038 32.254 31.823 -1.011 0.000 0.988 162 V HN 0.917 nan 8.190 nan 0.000 0.466 163 T N 0.472 114.678 114.554 -0.580 0.000 2.812 163 T HA 0.411 4.766 4.350 0.008 0.000 0.294 163 T C -0.323 174.049 174.700 -0.546 0.000 1.159 163 T CA -0.824 60.769 62.100 -0.844 0.000 1.008 163 T CB 2.089 70.037 68.868 -1.534 0.000 1.289 163 T HN 0.626 nan 8.240 nan 0.000 0.514 164 N N 0.072 118.499 118.700 -0.455 0.000 2.761 164 N HA 0.364 5.109 4.740 0.008 0.000 0.317 164 N C 0.455 175.906 175.510 -0.099 0.000 1.546 164 N CA -0.464 52.478 53.050 -0.180 0.000 1.015 164 N CB 0.777 39.226 38.487 -0.062 0.000 1.343 164 N HN 0.749 nan 8.380 nan 0.000 0.504 165 A N -0.426 122.264 122.820 -0.217 0.000 2.431 165 A HA 0.553 4.878 4.320 0.008 0.000 0.239 165 A C 1.358 178.946 177.584 0.006 0.000 1.230 165 A CA 0.314 52.294 52.037 -0.095 0.000 0.928 165 A CB -0.279 18.547 19.000 -0.290 0.000 1.006 165 A HN 0.601 nan 8.150 nan 0.000 0.520 166 G N 0.337 109.157 108.800 0.032 0.000 2.634 166 G HA2 -0.334 3.631 3.960 0.008 0.000 0.309 166 G HA3 -0.334 3.631 3.960 0.008 0.000 0.309 166 G C 0.797 175.765 174.900 0.112 0.000 1.265 166 G CA 0.632 45.776 45.100 0.074 0.000 0.998 166 G HN 0.902 nan 8.290 nan 0.000 0.551 167 S N 1.633 117.370 115.700 0.062 0.000 2.614 167 S HA 0.474 4.949 4.470 0.008 0.000 0.230 167 S C 1.131 175.734 174.600 0.005 0.000 0.952 167 S CA 0.605 58.828 58.200 0.039 0.000 0.949 167 S CB 0.415 63.631 63.200 0.027 0.000 0.786 167 S HN 1.364 nan 8.310 nan 0.000 0.478 168 G N 1.744 110.552 108.800 0.013 0.000 2.305 168 G HA2 0.318 4.282 3.960 0.008 0.000 0.243 168 G HA3 0.318 4.282 3.960 0.008 0.000 0.243 168 G C -0.136 174.701 174.900 -0.105 0.000 1.288 168 G CA -0.253 44.834 45.100 -0.021 0.000 0.901 168 G HN 0.432 nan 8.290 nan 0.000 0.516 169 I N 1.327 121.808 120.570 -0.148 0.000 2.474 169 I HA 0.173 4.348 4.170 0.008 0.000 0.287 169 I C 0.020 175.913 176.117 -0.373 0.000 1.048 169 I CA -0.334 60.814 61.300 -0.252 0.000 1.383 169 I CB 1.558 39.455 38.000 -0.171 0.000 1.412 169 I HN 0.052 nan 8.210 nan 0.000 0.531 170 V N 5.387 124.885 119.914 -0.692 0.000 2.444 170 V HA 0.213 4.338 4.120 0.008 0.000 0.294 170 V C 0.207 175.938 176.094 -0.605 0.000 1.022 170 V CA -0.753 61.054 62.300 -0.822 0.000 0.850 170 V CB 1.512 32.357 31.823 -1.630 0.000 0.992 170 V HN 0.853 nan 8.190 nan 0.000 0.426 171 N N 1.970 120.530 118.700 -0.233 0.000 2.279 171 N HA 0.010 4.754 4.740 0.008 0.000 0.226 171 N C 0.579 176.143 175.510 0.091 0.000 1.126 171 N CA -0.029 52.998 53.050 -0.038 0.000 0.846 171 N CB 0.217 38.718 38.487 0.024 0.000 1.050 171 N HN 0.657 nan 8.380 nan 0.000 0.502 172 S N -0.119 115.662 115.700 0.135 0.000 2.569 172 S HA 0.346 4.821 4.470 0.008 0.000 0.274 172 S C 0.469 175.254 174.600 0.309 0.000 1.353 172 S CA -0.229 58.147 58.200 0.293 0.000 1.023 172 S CB 0.894 64.383 63.200 0.481 0.000 0.876 172 S HN 0.456 nan 8.310 nan 0.000 0.540 173 V N -1.074 119.014 119.914 0.290 0.000 3.130 173 V HA 0.833 4.957 4.120 0.008 0.000 0.310 173 V C 0.196 176.449 176.094 0.265 0.000 1.158 173 V CA -0.526 61.917 62.300 0.239 0.000 1.029 173 V CB 1.202 33.125 31.823 0.166 0.000 1.057 173 V HN 1.257 nan 8.190 nan 0.000 0.436 174 T N -0.274 114.391 114.554 0.185 0.000 2.926 174 T HA 0.236 4.591 4.350 0.008 0.000 0.307 174 T C 1.030 175.800 174.700 0.117 0.000 1.059 174 T CA 0.597 62.786 62.100 0.149 0.000 1.122 174 T CB 0.716 69.633 68.868 0.082 0.000 0.972 174 T HN 1.003 nan 8.240 nan 0.000 0.545 175 R N 1.698 122.194 120.500 -0.007 0.000 2.103 175 R HA -0.205 4.140 4.340 0.008 0.000 0.242 175 R C 2.383 178.633 176.300 -0.083 0.000 1.142 175 R CA 1.831 57.781 56.100 -0.250 0.000 0.960 175 R CB -0.419 29.553 30.300 -0.547 0.000 0.858 175 R HN 0.881 nan 8.270 nan 0.000 0.439 176 N N 0.535 119.225 118.700 -0.016 0.000 2.166 176 N HA -0.200 4.545 4.740 0.008 0.000 0.186 176 N C 1.205 176.754 175.510 0.066 0.000 1.019 176 N CA 1.524 54.615 53.050 0.068 0.000 0.856 176 N CB 0.051 38.590 38.487 0.087 0.000 0.993 176 N HN 0.412 nan 8.380 nan 0.000 0.426 177 E N 0.406 120.629 120.200 0.038 0.000 2.106 177 E HA -0.073 4.282 4.350 0.008 0.000 0.192 177 E C 2.208 178.800 176.600 -0.013 0.000 0.984 177 E CA 0.616 57.018 56.400 0.003 0.000 0.806 177 E CB 0.036 29.754 29.700 0.029 0.000 0.750 177 E HN 0.363 nan 8.360 nan 0.000 0.458 178 L N 0.502 121.747 121.223 0.037 0.000 2.046 178 L HA -0.181 4.163 4.340 0.008 0.000 0.208 178 L C 2.568 179.444 176.870 0.011 0.000 1.077 178 L CA 0.985 55.854 54.840 0.048 0.000 0.747 178 L CB -0.470 41.676 42.059 0.145 0.000 0.896 178 L HN 0.162 nan 8.230 nan 0.000 0.432 179 A N 0.120 122.948 122.820 0.013 0.000 1.877 179 A HA -0.236 4.088 4.320 0.008 0.000 0.216 179 A C 2.209 179.758 177.584 -0.058 0.000 1.186 179 A CA 1.738 53.795 52.037 0.034 0.000 0.620 179 A CB -0.754 18.321 19.000 0.125 0.000 0.822 179 A HN 0.325 nan 8.150 nan 0.000 0.443 180 L N -0.055 121.007 121.223 -0.269 0.000 2.042 180 L HA -0.122 4.222 4.340 0.008 0.000 0.210 180 L C 2.638 179.364 176.870 -0.240 0.000 1.076 180 L CA 2.278 56.803 54.840 -0.525 0.000 0.749 180 L CB -0.927 40.727 42.059 -0.675 0.000 0.893 180 L HN 0.371 nan 8.230 nan 0.000 0.432 181 A N -0.236 122.491 122.820 -0.155 0.000 1.873 181 A HA -0.218 4.106 4.320 0.008 0.000 0.218 181 A C 2.502 180.026 177.584 -0.101 0.000 1.193 181 A CA 2.496 54.458 52.037 -0.124 0.000 0.629 181 A CB -1.427 17.523 19.000 -0.084 0.000 0.826 181 A HN 0.633 nan 8.150 nan 0.000 0.447 182 A N -0.358 122.432 122.820 -0.050 0.000 1.883 182 A HA 0.087 4.412 4.320 0.008 0.000 0.217 182 A C 2.535 180.109 177.584 -0.018 0.000 1.186 182 A CA 2.513 54.544 52.037 -0.011 0.000 0.624 182 A CB -1.114 17.900 19.000 0.022 0.000 0.822 182 A HN 1.205 nan 8.150 nan 0.000 0.444 183 A N -1.223 121.581 122.820 -0.026 0.000 1.930 183 A HA -0.050 4.275 4.320 0.008 0.000 0.217 183 A C 2.293 179.861 177.584 -0.027 0.000 1.175 183 A CA 2.229 54.265 52.037 -0.000 0.000 0.627 183 A CB -1.182 17.831 19.000 0.023 0.000 0.815 183 A HN 0.451 nan 8.150 nan 0.000 0.443 184 T N -0.382 114.122 114.554 -0.083 0.000 2.708 184 T HA -0.116 4.239 4.350 0.008 0.000 0.266 184 T C 1.865 176.487 174.700 -0.130 0.000 1.037 184 T CA 1.543 63.585 62.100 -0.097 0.000 1.146 184 T CB -0.458 68.327 68.868 -0.138 0.000 0.865 184 T HN 0.134 nan 8.240 nan 0.000 0.435 185 V N 1.535 121.320 119.914 -0.214 0.000 2.392 185 V HA -0.106 4.019 4.120 0.008 0.000 0.249 185 V C 2.372 178.415 176.094 -0.085 0.000 1.059 185 V CA 1.470 63.592 62.300 -0.296 0.000 1.051 185 V CB -0.610 31.092 31.823 -0.202 0.000 0.658 185 V HN 0.454 nan 8.190 nan 0.000 0.455 186 L N 0.316 121.526 121.223 -0.022 0.000 2.376 186 L HA -0.044 4.301 4.340 0.008 0.000 0.219 186 L C 1.995 178.901 176.870 0.059 0.000 1.133 186 L CA 1.610 56.469 54.840 0.031 0.000 0.816 186 L CB -0.524 41.578 42.059 0.072 0.000 0.933 186 L HN 0.559 nan 8.230 nan 0.000 0.449 187 T N -3.820 110.754 114.554 0.034 0.000 3.132 187 T HA 0.236 4.590 4.350 0.008 0.000 0.274 187 T C 0.161 174.869 174.700 0.013 0.000 1.011 187 T CA -0.538 61.582 62.100 0.034 0.000 0.899 187 T CB -0.013 68.875 68.868 0.033 0.000 1.089 187 T HN 0.441 nan 8.240 nan 0.000 0.543 188 E N -0.252 119.972 120.200 0.040 0.000 2.413 188 E HA 0.547 4.902 4.350 0.008 0.000 0.277 188 E C -1.406 175.252 176.600 0.096 0.000 0.958 188 E CA -1.106 55.328 56.400 0.057 0.000 0.779 188 E CB 1.352 31.103 29.700 0.085 0.000 1.278 188 E HN 0.155 nan 8.360 nan 0.000 0.456 189 E N -0.467 119.741 120.200 0.013 0.000 2.312 189 E HA 0.451 4.806 4.350 0.008 0.000 0.259 189 E C 0.294 176.798 176.600 -0.160 0.000 1.122 189 E CA 0.083 56.456 56.400 -0.045 0.000 0.922 189 E CB 1.104 30.766 29.700 -0.063 0.000 1.109 189 E HN 0.862 nan 8.360 nan 0.000 0.442 190 G N 1.071 109.756 108.800 -0.192 0.000 2.132 190 G HA2 -0.218 3.746 3.960 0.008 0.000 0.234 190 G HA3 -0.218 3.746 3.960 0.008 0.000 0.234 190 G C 0.236 174.885 174.900 -0.418 0.000 0.989 190 G CA -0.057 44.865 45.100 -0.297 0.000 0.676 190 G HN 0.630 nan 8.290 nan 0.000 0.522 191 H N 0.400 119.463 119.070 -0.012 0.000 2.674 191 H HA 0.175 4.736 4.556 0.008 0.000 0.274 191 H C 0.409 175.703 175.328 -0.057 0.000 1.121 191 H CA -0.063 56.002 56.048 0.028 0.000 1.132 191 H CB 0.621 30.459 29.762 0.126 0.000 1.606 191 H HN 0.574 nan 8.280 nan 0.000 0.558 192 E N 2.433 122.621 120.200 -0.019 0.000 2.324 192 E HA 0.009 4.364 4.350 0.008 0.000 0.271 192 E C 0.063 176.456 176.600 -0.345 0.000 1.028 192 E CA -0.274 56.085 56.400 -0.068 0.000 0.890 192 E CB 0.558 30.236 29.700 -0.037 0.000 1.004 192 E HN 0.251 nan 8.360 nan 0.000 0.431 193 N N 2.546 120.780 118.700 -0.776 0.000 2.756 193 N HA -0.144 4.601 4.740 0.008 0.000 0.248 193 N C -1.016 173.952 175.510 -0.904 0.000 1.062 193 N CA 1.027 53.220 53.050 -1.429 0.000 0.696 193 N CB -0.674 37.366 38.487 -0.745 0.000 0.946 193 N HN 0.431 nan 8.380 nan 0.000 0.548 194 K N 0.508 120.449 120.400 -0.766 0.000 2.316 194 K HA 0.515 4.840 4.320 0.008 0.000 0.251 194 K C 0.045 176.339 176.600 -0.511 0.000 0.934 194 K CA -0.368 55.583 56.287 -0.561 0.000 0.802 194 K CB 1.822 33.923 32.500 -0.664 0.000 1.171 194 K HN -0.045 nan 8.250 nan 0.000 0.426 195 T N 2.822 117.168 114.554 -0.346 0.000 2.772 195 T HA 0.426 4.781 4.350 0.008 0.000 0.288 195 T C -0.910 173.658 174.700 -0.219 0.000 0.994 195 T CA -0.469 61.556 62.100 -0.126 0.000 0.951 195 T CB 0.083 69.005 68.868 0.090 0.000 0.933 195 T HN 0.171 nan 8.240 nan 0.000 0.447 196 Y N 2.162 122.494 120.300 0.053 0.000 2.335 196 Y HA 0.393 4.949 4.550 0.010 0.000 0.338 196 Y C 0.548 176.392 175.900 -0.094 0.000 0.977 196 Y CA -1.809 56.284 58.100 -0.013 0.000 1.114 196 Y CB 0.785 39.244 38.460 -0.001 0.000 1.182 196 Y HN 0.543 nan 8.280 nan 0.000 0.463 197 N N 3.786 122.469 118.700 -0.029 0.000 2.500 197 N HA 0.373 5.118 4.740 0.008 0.000 0.236 197 N C -1.256 174.177 175.510 -0.128 0.000 1.022 197 N CA -0.278 52.606 53.050 -0.276 0.000 0.935 197 N CB 0.526 38.524 38.487 -0.815 0.000 1.147 197 N HN 0.465 nan 8.380 nan 0.000 0.512 198 L N 3.569 124.756 121.223 -0.059 0.000 2.352 198 L HA 0.409 4.754 4.340 0.008 0.000 0.272 198 L C -0.079 176.809 176.870 0.030 0.000 1.109 198 L CA -0.693 54.146 54.840 -0.002 0.000 0.952 198 L CB -0.391 41.676 42.059 0.014 0.000 1.314 198 L HN 0.289 nan 8.230 nan 0.000 0.427 199 V N -0.925 119.024 119.914 0.058 0.000 3.156 199 V HA 0.594 4.718 4.120 0.008 0.000 0.310 199 V C -0.020 176.138 176.094 0.106 0.000 1.234 199 V CA -0.833 61.532 62.300 0.109 0.000 1.065 199 V CB 1.962 33.891 31.823 0.176 0.000 1.088 199 V HN 0.367 nan 8.190 nan 0.000 0.451 200 S N 1.181 116.951 115.700 0.116 0.000 2.580 200 S HA 0.293 4.768 4.470 0.008 0.000 0.274 200 S C 0.723 175.375 174.600 0.087 0.000 1.329 200 S CA 0.192 58.455 58.200 0.105 0.000 1.036 200 S CB 0.197 63.477 63.200 0.134 0.000 0.919 200 S HN 1.153 nan 8.310 nan 0.000 0.515 201 N N 2.906 121.648 118.700 0.070 0.000 2.251 201 N HA 0.099 4.843 4.740 0.008 0.000 0.217 201 N C -0.292 175.246 175.510 0.048 0.000 1.124 201 N CA -0.125 52.958 53.050 0.055 0.000 0.843 201 N CB 0.182 38.697 38.487 0.047 0.000 1.024 201 N HN 0.613 nan 8.380 nan 0.000 0.501 202 Q N 1.198 121.037 119.800 0.065 0.000 3.244 202 Q HA 0.329 4.674 4.340 0.008 0.000 0.249 202 Q C -2.696 173.372 176.000 0.114 0.000 0.951 202 Q CA -1.681 54.164 55.803 0.069 0.000 0.740 202 Q CB 1.576 30.350 28.738 0.060 0.000 1.334 202 Q HN 0.159 nan 8.270 nan 0.000 0.448 203 P HA 0.195 nan 4.420 nan 0.000 0.274 203 P C -0.749 176.615 177.300 0.107 0.000 1.256 203 P CA -0.206 62.918 63.100 0.039 0.000 0.795 203 P CB 0.685 32.343 31.700 -0.070 0.000 1.038 204 W N -0.788 120.437 121.300 -0.125 0.000 3.040 204 W HA 0.561 5.225 4.660 0.008 0.000 0.344 204 W C -1.283 175.098 176.519 -0.229 0.000 1.201 204 W CA -0.843 56.400 57.345 -0.170 0.000 1.119 204 W CB 0.443 29.782 29.460 -0.200 0.000 1.478 204 W HN 0.462 nan 8.180 nan 0.000 0.586 205 T N -2.643 111.913 114.554 0.004 0.000 2.910 205 T HA 0.487 4.842 4.350 0.008 0.000 0.287 205 T C 0.061 174.719 174.700 -0.069 0.000 1.050 205 T CA -0.533 61.467 62.100 -0.166 0.000 1.011 205 T CB 1.891 70.716 68.868 -0.073 0.000 1.195 205 T HN 0.246 nan 8.240 nan 0.000 0.540 206 F N 0.395 120.229 119.950 -0.192 0.000 2.456 206 F HA 0.091 4.622 4.527 0.008 0.000 0.298 206 F C 2.022 177.631 175.800 -0.318 0.000 1.104 206 F CA 0.508 58.323 58.000 -0.309 0.000 1.435 206 F CB -0.282 38.224 39.000 -0.823 0.000 1.078 206 F HN 0.517 nan 8.300 nan 0.000 0.546 207 D N 0.141 120.480 120.400 -0.102 0.000 2.144 207 D HA -0.171 4.474 4.640 0.008 0.000 0.200 207 D C 2.121 178.444 176.300 0.037 0.000 0.978 207 D CA 1.023 55.045 54.000 0.038 0.000 0.833 207 D CB -0.270 40.566 40.800 0.059 0.000 0.961 207 D HN 0.351 nan 8.370 nan 0.000 0.470 208 E N -0.101 120.115 120.200 0.027 0.000 2.031 208 E HA -0.176 4.179 4.350 0.008 0.000 0.193 208 E C 2.053 178.642 176.600 -0.019 0.000 0.994 208 E CA 0.514 56.926 56.400 0.021 0.000 0.800 208 E CB -0.090 29.647 29.700 0.062 0.000 0.752 208 E HN 0.027 nan 8.360 nan 0.000 0.447 209 L N 1.105 122.305 121.223 -0.039 0.000 1.990 209 L HA -0.222 4.123 4.340 0.008 0.000 0.213 209 L C 2.315 179.170 176.870 -0.024 0.000 1.072 209 L CA 2.459 57.227 54.840 -0.119 0.000 0.755 209 L CB -1.106 40.854 42.059 -0.165 0.000 0.889 209 L HN 0.225 nan 8.230 nan 0.000 0.432 210 A N -1.014 121.838 122.820 0.053 0.000 1.903 210 A HA -0.371 3.954 4.320 0.008 0.000 0.219 210 A C 2.315 179.918 177.584 0.032 0.000 1.191 210 A CA 2.400 54.479 52.037 0.070 0.000 0.638 210 A CB -0.894 18.178 19.000 0.121 0.000 0.823 210 A HN 0.747 nan 8.150 nan 0.000 0.451 211 Q N -0.539 119.273 119.800 0.020 0.000 2.046 211 Q HA -0.125 4.220 4.340 0.008 0.000 0.200 211 Q C 2.046 178.038 176.000 -0.012 0.000 0.975 211 Q CA 1.743 57.550 55.803 0.007 0.000 0.836 211 Q CB -0.277 28.467 28.738 0.009 0.000 0.896 211 Q HN 0.659 nan 8.270 nan 0.000 0.428 212 I N 0.666 121.216 120.570 -0.035 0.000 2.286 212 I HA -0.259 3.915 4.170 0.008 0.000 0.248 212 I C 2.284 178.375 176.117 -0.044 0.000 1.115 212 I CA 0.430 61.699 61.300 -0.053 0.000 1.392 212 I CB -0.134 37.807 38.000 -0.097 0.000 1.065 212 I HN 0.285 nan 8.210 nan 0.000 0.418 213 L N 0.229 121.431 121.223 -0.036 0.000 2.042 213 L HA -0.224 4.121 4.340 0.008 0.000 0.210 213 L C 2.651 179.518 176.870 -0.006 0.000 1.076 213 L CA 1.849 56.678 54.840 -0.019 0.000 0.749 213 L CB -0.583 41.476 42.059 0.000 0.000 0.893 213 L HN 0.115 nan 8.230 nan 0.000 0.432 214 S N -0.743 114.957 115.700 -0.000 0.000 2.356 214 S HA -0.216 4.259 4.470 0.008 0.000 0.223 214 S C 1.807 176.405 174.600 -0.002 0.000 1.032 214 S CA 1.530 59.732 58.200 0.003 0.000 1.005 214 S CB -0.266 62.939 63.200 0.008 0.000 0.867 214 S HN 0.499 nan 8.310 nan 0.000 0.449 215 E N 0.475 120.670 120.200 -0.008 0.000 2.031 215 E HA -0.090 4.265 4.350 0.008 0.000 0.193 215 E C 2.031 178.624 176.600 -0.012 0.000 0.994 215 E CA 1.232 57.626 56.400 -0.010 0.000 0.800 215 E CB -0.163 29.529 29.700 -0.014 0.000 0.752 215 E HN 0.211 nan 8.360 nan 0.000 0.447 216 V N 0.970 120.874 119.914 -0.017 0.000 2.970 216 V HA -0.184 3.941 4.120 0.008 0.000 0.260 216 V C 2.105 178.192 176.094 -0.011 0.000 1.100 216 V CA 1.554 63.844 62.300 -0.017 0.000 1.122 216 V CB -0.306 31.502 31.823 -0.026 0.000 0.721 216 V HN 0.333 nan 8.190 nan 0.000 0.483 217 S N -0.266 115.429 115.700 -0.007 0.000 2.346 217 S HA 0.383 4.858 4.470 0.008 0.000 0.204 217 S C 1.647 176.247 174.600 -0.000 0.000 1.008 217 S CA 1.087 59.286 58.200 -0.002 0.000 0.925 217 S CB 0.639 63.840 63.200 0.002 0.000 0.903 217 S HN 0.758 nan 8.310 nan 0.000 0.537 218 G N 0.718 109.519 108.800 0.001 0.000 3.110 218 G HA2 -0.025 3.940 3.960 0.008 0.000 0.205 218 G HA3 -0.025 3.940 3.960 0.008 0.000 0.205 218 G C -0.040 174.862 174.900 0.005 0.000 1.019 218 G CA -0.146 44.956 45.100 0.002 0.000 0.826 218 G HN 0.596 nan 8.290 nan 0.000 0.481 219 K N 1.714 122.118 120.400 0.007 0.000 2.118 219 K HA 0.436 4.760 4.320 0.008 0.000 0.264 219 K C 0.393 176.999 176.600 0.011 0.000 1.000 219 K CA -0.442 55.850 56.287 0.010 0.000 0.929 219 K CB 0.868 33.375 32.500 0.012 0.000 1.021 219 K HN 0.400 nan 8.250 nan 0.000 0.463 220 K N 1.048 121.456 120.400 0.012 0.000 2.298 220 K HA 0.238 4.563 4.320 0.008 0.000 0.280 220 K C -0.955 175.656 176.600 0.018 0.000 1.032 220 K CA -0.610 55.686 56.287 0.014 0.000 0.958 220 K CB 1.056 33.563 32.500 0.012 0.000 0.978 220 K HN 0.112 nan 8.250 nan 0.000 0.472 221 V N 3.937 123.864 119.914 0.023 0.000 2.588 221 V HA 0.362 4.486 4.120 0.008 0.000 0.304 221 V C -0.201 175.917 176.094 0.039 0.000 1.042 221 V CA -1.007 61.312 62.300 0.031 0.000 0.877 221 V CB 1.363 33.208 31.823 0.037 0.000 0.996 221 V HN 0.771 nan 8.190 nan 0.000 0.425 222 V N 0.830 120.765 119.914 0.036 0.000 2.975 222 V HA 0.679 4.804 4.120 0.008 0.000 0.318 222 V C -0.401 175.741 176.094 0.079 0.000 1.077 222 V CA -0.825 61.505 62.300 0.050 0.000 1.000 222 V CB 1.659 33.494 31.823 0.021 0.000 1.066 222 V HN 0.974 nan 8.190 nan 0.000 0.452 223 H N 1.710 120.781 119.070 0.002 0.000 2.640 223 H HA 0.468 5.028 4.556 0.008 0.000 0.297 223 H C -0.228 175.068 175.328 -0.053 0.000 1.073 223 H CA -0.001 56.041 56.048 -0.011 0.000 1.305 223 H CB 1.096 30.887 29.762 0.048 0.000 1.404 223 H HN 0.876 nan 8.280 nan 0.000 0.459 224 Q N 7.794 127.318 119.800 -0.460 0.000 2.465 224 Q HA 0.301 4.646 4.340 0.008 0.000 0.237 224 Q C -2.599 173.012 176.000 -0.648 0.000 1.051 224 Q CA -2.336 53.195 55.803 -0.452 0.000 0.874 224 Q CB 0.994 29.576 28.738 -0.261 0.000 1.207 224 Q HN 0.545 nan 8.270 nan 0.000 0.508 225 P HA 0.137 nan 4.420 nan 0.000 0.277 225 P C -0.780 176.355 177.300 -0.274 0.000 1.240 225 P CA -0.155 62.644 63.100 -0.502 0.000 0.798 225 P CB 1.466 32.991 31.700 -0.291 0.000 0.979 226 V N -1.333 118.454 119.914 -0.213 0.000 3.080 226 V HA 0.689 4.814 4.120 0.008 0.000 0.311 226 V C 0.193 176.250 176.094 -0.061 0.000 1.389 226 V CA -0.971 61.253 62.300 -0.126 0.000 1.049 226 V CB 0.794 32.537 31.823 -0.133 0.000 1.078 226 V HN 0.685 nan 8.190 nan 0.000 0.468 227 S N -0.715 114.979 115.700 -0.011 0.000 2.645 227 S HA 0.423 4.897 4.470 0.008 0.000 0.266 227 S C 0.715 175.376 174.600 0.102 0.000 1.258 227 S CA 0.330 58.566 58.200 0.059 0.000 0.990 227 S CB 0.559 63.803 63.200 0.072 0.000 0.967 227 S HN 0.979 nan 8.310 nan 0.000 0.556 228 F N 0.677 120.642 119.950 0.025 0.000 2.134 228 F HA -0.067 4.465 4.527 0.008 0.000 0.299 228 F C 2.619 178.449 175.800 0.051 0.000 1.097 228 F CA 2.124 60.153 58.000 0.048 0.000 1.264 228 F CB -0.166 38.862 39.000 0.047 0.000 1.001 228 F HN 0.898 nan 8.300 nan 0.000 0.479 229 E N 0.197 120.587 120.200 0.317 0.000 2.047 229 E HA -0.241 4.114 4.350 0.008 0.000 0.191 229 E C 2.066 178.733 176.600 0.111 0.000 0.987 229 E CA 1.576 58.104 56.400 0.214 0.000 0.799 229 E CB -0.150 29.644 29.700 0.155 0.000 0.752 229 E HN 0.548 nan 8.360 nan 0.000 0.449 230 E N 0.192 120.441 120.200 0.080 0.000 2.118 230 E HA -0.252 4.103 4.350 0.008 0.000 0.195 230 E C 1.992 178.632 176.600 0.066 0.000 0.992 230 E CA 1.446 57.881 56.400 0.059 0.000 0.804 230 E CB -0.030 29.686 29.700 0.027 0.000 0.741 230 E HN 0.181 nan 8.360 nan 0.000 0.458 231 E N 1.334 121.544 120.200 0.016 0.000 2.112 231 E HA -0.125 4.229 4.350 0.008 0.000 0.190 231 E C 1.801 178.439 176.600 0.064 0.000 0.979 231 E CA 1.097 57.506 56.400 0.015 0.000 0.814 231 E CB 0.043 29.698 29.700 -0.075 0.000 0.762 231 E HN 0.008 nan 8.360 nan 0.000 0.460 232 K N -0.058 120.333 120.400 -0.014 0.000 2.097 232 K HA -0.135 4.190 4.320 0.008 0.000 0.206 232 K C 1.653 178.291 176.600 0.064 0.000 1.049 232 K CA 1.424 57.717 56.287 0.009 0.000 0.933 232 K CB -0.057 32.455 32.500 0.021 0.000 0.717 232 K HN 0.135 nan 8.250 nan 0.000 0.442 233 N N 0.310 119.059 118.700 0.082 0.000 2.142 233 N HA -0.140 4.605 4.740 0.008 0.000 0.186 233 N C 0.934 176.499 175.510 0.092 0.000 1.023 233 N CA 0.565 53.661 53.050 0.076 0.000 0.852 233 N CB -0.440 38.092 38.487 0.075 0.000 0.998 233 N HN 0.073 nan 8.380 nan 0.000 0.424 237 N N 1.973 120.612 118.700 -0.102 0.000 2.184 237 N HA -0.081 4.664 4.740 0.008 0.000 0.190 237 N C 1.111 176.524 175.510 -0.162 0.000 1.011 237 N CA 1.736 54.709 53.050 -0.130 0.000 0.867 237 N CB -0.193 38.199 38.487 -0.157 0.000 0.993 237 N HN 0.664 nan 8.380 nan 0.000 0.433 238 A N -1.000 121.694 122.820 -0.209 0.000 2.708 238 A HA 0.596 4.921 4.320 0.008 0.000 0.293 238 A C 1.283 178.805 177.584 -0.104 0.000 1.303 238 A CA 0.223 52.148 52.037 -0.186 0.000 0.949 238 A CB -0.433 18.393 19.000 -0.290 0.000 1.121 238 A HN 0.269 nan 8.150 nan 0.000 0.542 239 G N -1.374 107.378 108.800 -0.079 0.000 2.199 239 G HA2 -0.222 3.743 3.960 0.008 0.000 0.254 239 G HA3 -0.222 3.743 3.960 0.008 0.000 0.254 239 G C 0.293 175.170 174.900 -0.038 0.000 0.982 239 G CA 0.135 45.204 45.100 -0.052 0.000 0.632 239 G HN 0.845 nan 8.290 nan 0.000 0.529 240 V N 2.921 122.821 119.914 -0.024 0.000 2.508 240 V HA 0.368 4.493 4.120 0.008 0.000 0.281 240 V C -1.019 175.035 176.094 -0.066 0.000 1.041 240 V CA -1.030 61.274 62.300 0.007 0.000 1.016 240 V CB 1.078 32.945 31.823 0.073 0.000 0.984 240 V HN 0.172 nan 8.190 nan 0.000 0.478 241 P HA -0.010 nan 4.420 nan 0.000 0.267 241 P C 0.701 177.865 177.300 -0.227 0.000 1.201 241 P CA 0.015 62.901 63.100 -0.357 0.000 0.775 241 P CB 0.580 31.717 31.700 -0.937 0.000 0.854 242 E N 4.873 124.970 120.200 -0.172 0.000 2.072 242 E HA -0.146 4.209 4.350 0.008 0.000 0.191 242 E C -0.962 175.619 176.600 -0.032 0.000 0.985 242 E CA 1.827 58.186 56.400 -0.070 0.000 0.801 242 E CB -2.210 27.465 29.700 -0.042 0.000 0.750 242 E HN 0.331 nan 8.360 nan 0.000 0.452 243 P HA -0.130 nan 4.420 nan 0.000 0.215 243 P C 1.150 178.554 177.300 0.172 0.000 1.157 243 P CA 1.178 64.305 63.100 0.045 0.000 0.863 243 P CB -0.240 31.501 31.700 0.068 0.000 0.787 244 F N 0.917 120.829 119.950 -0.064 0.000 2.120 244 F HA -0.100 4.432 4.527 0.008 0.000 0.300 244 F C 2.622 178.397 175.800 -0.040 0.000 1.095 244 F CA 0.630 58.596 58.000 -0.057 0.000 1.249 244 F CB -2.161 36.831 39.000 -0.014 0.000 0.995 244 F HN -0.030 nan 8.300 nan 0.000 0.480 245 A N -0.713 122.203 122.820 0.161 0.000 2.014 245 A HA -0.107 4.218 4.320 0.008 0.000 0.218 245 A C 2.250 179.852 177.584 0.029 0.000 1.163 245 A CA 1.050 53.135 52.037 0.079 0.000 0.652 245 A CB -0.493 18.539 19.000 0.054 0.000 0.808 245 A HN 0.230 nan 8.150 nan 0.000 0.449 246 E N 0.356 120.587 120.200 0.052 0.000 2.072 246 E HA -0.150 4.204 4.350 0.008 0.000 0.191 246 E C 1.964 178.589 176.600 0.041 0.000 0.985 246 E CA 1.083 57.535 56.400 0.087 0.000 0.801 246 E CB -0.198 29.563 29.700 0.101 0.000 0.750 246 E HN 0.537 nan 8.360 nan 0.000 0.452 247 I N 0.854 121.405 120.570 -0.031 0.000 2.127 247 I HA -0.230 3.945 4.170 0.008 0.000 0.241 247 I C 2.341 178.414 176.117 -0.074 0.000 1.075 247 I CA 1.398 62.633 61.300 -0.109 0.000 1.334 247 I CB -1.939 35.917 38.000 -0.240 0.000 1.040 247 I HN 0.050 nan 8.210 nan 0.000 0.405 248 T N 1.477 116.012 114.554 -0.030 0.000 2.777 248 T HA -0.032 4.323 4.350 0.008 0.000 0.266 248 T C 2.065 176.646 174.700 -0.199 0.000 1.040 248 T CA 1.433 63.503 62.100 -0.049 0.000 1.141 248 T CB -0.321 68.574 68.868 0.045 0.000 0.868 248 T HN 0.459 nan 8.240 nan 0.000 0.444 249 A N 1.344 124.060 122.820 -0.173 0.000 1.969 249 A HA 0.222 4.547 4.320 0.008 0.000 0.218 249 A C 2.593 180.061 177.584 -0.193 0.000 1.169 249 A CA 1.643 53.450 52.037 -0.384 0.000 0.635 249 A CB -0.948 17.460 19.000 -0.986 0.000 0.810 249 A HN 0.499 nan 8.150 nan 0.000 0.445 250 A N 0.470 123.313 122.820 0.038 0.000 1.858 250 A HA -0.054 4.270 4.320 0.008 0.000 0.216 250 A C 1.963 179.636 177.584 0.149 0.000 1.190 250 A CA 1.626 53.791 52.037 0.214 0.000 0.617 250 A CB -0.550 18.534 19.000 0.140 0.000 0.827 250 A HN 0.382 nan 8.150 nan 0.000 0.443 251 I N -0.957 119.642 120.570 0.048 0.000 2.118 251 I HA -0.269 3.906 4.170 0.008 0.000 0.241 251 I C 2.468 178.710 176.117 0.209 0.000 1.070 251 I CA 1.525 62.874 61.300 0.082 0.000 1.327 251 I CB -2.006 35.998 38.000 0.005 0.000 1.034 251 I HN 0.385 nan 8.210 nan 0.000 0.405 252 Y N 1.081 121.502 120.300 0.203 0.000 2.114 252 Y HA -0.264 4.291 4.550 0.008 0.000 0.284 252 Y C 2.609 178.568 175.900 0.099 0.000 1.143 252 Y CA 1.438 59.611 58.100 0.122 0.000 1.135 252 Y CB -1.309 37.148 38.460 -0.005 0.000 0.980 252 Y HN 0.343 nan 8.280 nan 0.000 0.499 253 D N -0.325 120.254 120.400 0.297 0.000 2.133 253 D HA -0.228 4.417 4.640 0.008 0.000 0.195 253 D C 2.188 178.613 176.300 0.208 0.000 0.997 253 D CA 1.660 55.828 54.000 0.280 0.000 0.840 253 D CB -0.253 40.818 40.800 0.452 0.000 0.947 253 D HN 0.233 nan 8.370 nan 0.000 0.452 254 A N 0.205 123.147 122.820 0.203 0.000 1.858 254 A HA -0.133 4.191 4.320 0.008 0.000 0.216 254 A C 2.474 180.144 177.584 0.144 0.000 1.190 254 A CA 1.575 53.709 52.037 0.162 0.000 0.617 254 A CB -0.999 18.102 19.000 0.169 0.000 0.827 254 A HN 0.419 nan 8.150 nan 0.000 0.443 255 I N 0.863 121.539 120.570 0.176 0.000 2.185 255 I HA -0.322 3.852 4.170 0.008 0.000 0.246 255 I C 2.784 178.953 176.117 0.087 0.000 1.088 255 I CA 1.863 63.245 61.300 0.137 0.000 1.347 255 I CB -0.258 37.867 38.000 0.209 0.000 1.041 255 I HN 0.527 nan 8.210 nan 0.000 0.415 256 S N 0.050 115.812 115.700 0.103 0.000 2.507 256 S HA -0.087 4.387 4.470 0.008 0.000 0.235 256 S C 1.794 176.424 174.600 0.050 0.000 0.988 256 S CA 0.675 58.916 58.200 0.069 0.000 0.944 256 S CB -0.116 63.130 63.200 0.076 0.000 0.762 256 S HN 0.328 nan 8.310 nan 0.000 0.526 257 K N 0.336 120.769 120.400 0.055 0.000 2.352 257 K HA 0.271 4.596 4.320 0.008 0.000 0.194 257 K C 1.379 177.987 176.600 0.013 0.000 1.038 257 K CA 0.759 57.068 56.287 0.038 0.000 1.023 257 K CB 0.366 32.896 32.500 0.050 0.000 0.840 257 K HN 0.579 nan 8.250 nan 0.000 0.519 258 G N 1.614 110.417 108.800 0.005 0.000 2.183 258 G HA2 -0.211 3.754 3.960 0.008 0.000 0.168 258 G HA3 -0.211 3.754 3.960 0.008 0.000 0.168 258 G C 0.721 175.603 174.900 -0.030 0.000 1.008 258 G CA 0.302 45.385 45.100 -0.028 0.000 0.677 258 G HN 0.258 nan 8.290 nan 0.000 0.498 259 E N 0.719 120.927 120.200 0.012 0.000 2.204 259 E HA 0.297 4.652 4.350 0.008 0.000 0.194 259 E C 2.081 178.697 176.600 0.027 0.000 0.989 259 E CA 1.934 58.354 56.400 0.033 0.000 0.824 259 E CB -0.162 29.601 29.700 0.105 0.000 0.756 259 E HN 0.985 nan 8.360 nan 0.000 0.477 260 A N -0.228 122.598 122.820 0.010 0.000 2.701 260 A HA 0.255 4.580 4.320 0.008 0.000 0.297 260 A C 1.134 178.670 177.584 -0.080 0.000 1.197 260 A CA 0.314 52.347 52.037 -0.007 0.000 0.963 260 A CB -0.104 18.894 19.000 -0.003 0.000 1.175 260 A HN 0.189 nan 8.150 nan 0.000 0.531 261 S N -1.279 114.360 115.700 -0.100 0.000 2.539 261 S HA 0.286 4.761 4.470 0.008 0.000 0.221 261 S C 0.365 174.865 174.600 -0.167 0.000 0.987 261 S CA -0.195 57.927 58.200 -0.130 0.000 0.929 261 S CB 0.006 63.138 63.200 -0.113 0.000 0.832 261 S HN 0.331 nan 8.310 nan 0.000 0.492 262 K N 2.493 122.747 120.400 -0.243 0.000 2.130 262 K HA 0.544 4.869 4.320 0.008 0.000 0.268 262 K C 0.084 176.536 176.600 -0.247 0.000 0.983 262 K CA -0.176 55.849 56.287 -0.437 0.000 0.893 262 K CB 1.635 33.500 32.500 -1.058 0.000 1.066 262 K HN 0.404 nan 8.250 nan 0.000 0.450 263 T N -2.025 112.440 114.554 -0.148 0.000 2.927 263 T HA 0.708 5.063 4.350 0.008 0.000 0.286 263 T C -0.481 174.349 174.700 0.217 0.000 1.040 263 T CA -0.810 61.333 62.100 0.073 0.000 1.010 263 T CB 1.772 70.660 68.868 0.032 0.000 1.177 263 T HN 0.371 nan 8.240 nan 0.000 0.546 264 S N -1.135 114.696 115.700 0.218 0.000 2.565 264 S HA 0.409 4.884 4.470 0.008 0.000 0.269 264 S C -0.878 173.786 174.600 0.108 0.000 1.153 264 S CA -0.638 57.684 58.200 0.203 0.000 0.835 264 S CB 1.678 65.026 63.200 0.248 0.000 1.122 264 S HN 0.726 nan 8.310 nan 0.000 0.462 265 D N 1.391 121.838 120.400 0.079 0.000 2.350 265 D HA 0.092 4.737 4.640 0.008 0.000 0.213 265 D C 0.835 177.144 176.300 0.015 0.000 1.031 265 D CA 0.242 54.267 54.000 0.042 0.000 0.861 265 D CB 0.030 40.851 40.800 0.035 0.000 0.926 265 D HN 0.513 nan 8.370 nan 0.000 0.520 266 D N 0.769 121.183 120.400 0.022 0.000 2.191 266 D HA -0.197 4.447 4.640 0.008 0.000 0.190 266 D C 2.034 178.263 176.300 -0.118 0.000 1.007 266 D CA 0.763 54.744 54.000 -0.032 0.000 0.865 266 D CB -0.135 40.683 40.800 0.031 0.000 0.929 266 D HN 0.210 nan 8.370 nan 0.000 0.447 267 L N 0.519 121.704 121.223 -0.064 0.000 2.044 267 L HA -0.102 4.243 4.340 0.008 0.000 0.205 267 L C 2.288 179.117 176.870 -0.068 0.000 1.075 267 L CA 1.654 56.449 54.840 -0.075 0.000 0.747 267 L CB -0.690 41.356 42.059 -0.021 0.000 0.903 267 L HN -0.000 nan 8.230 nan 0.000 0.435 268 Q N -0.345 119.434 119.800 -0.034 0.000 2.096 268 Q HA -0.279 4.066 4.340 0.008 0.000 0.204 268 Q C 2.179 178.153 176.000 -0.043 0.000 0.982 268 Q CA 1.972 57.758 55.803 -0.027 0.000 0.850 268 Q CB -0.061 28.674 28.738 -0.005 0.000 0.901 268 Q HN 0.510 nan 8.270 nan 0.000 0.422 269 K N -0.150 120.219 120.400 -0.052 0.000 2.211 269 K HA -0.182 4.143 4.320 0.008 0.000 0.204 269 K C 1.918 178.469 176.600 -0.082 0.000 1.047 269 K CA 0.879 57.132 56.287 -0.058 0.000 0.935 269 K CB 0.006 32.472 32.500 -0.057 0.000 0.728 269 K HN 0.155 nan 8.250 nan 0.000 0.452 270 L N 0.240 121.388 121.223 -0.125 0.000 2.200 270 L HA 0.065 4.410 4.340 0.008 0.000 0.200 270 L C 1.689 178.497 176.870 -0.104 0.000 1.072 270 L CA 1.322 56.072 54.840 -0.151 0.000 0.787 270 L CB 0.139 42.042 42.059 -0.261 0.000 0.957 270 L HN 0.159 nan 8.230 nan 0.000 0.459 271 I N -3.915 116.600 120.570 -0.092 0.000 4.082 271 I HA 0.622 4.797 4.170 0.008 0.000 0.337 271 I C 0.933 177.020 176.117 -0.051 0.000 1.352 271 I CA 0.179 61.432 61.300 -0.078 0.000 1.097 271 I CB -0.024 37.922 38.000 -0.090 0.000 1.048 271 I HN 0.205 nan 8.210 nan 0.000 0.393 272 G N 1.305 110.081 108.800 -0.041 0.000 2.568 272 G HA2 -0.218 3.747 3.960 0.008 0.000 0.222 272 G HA3 -0.218 3.747 3.960 0.008 0.000 0.222 272 G C -0.357 174.533 174.900 -0.018 0.000 1.321 272 G CA -0.190 44.895 45.100 -0.025 0.000 0.893 272 G HN 0.348 nan 8.290 nan 0.000 0.569 273 S N 0.101 115.795 115.700 -0.010 0.000 2.560 273 S HA 0.425 4.900 4.470 0.008 0.000 0.284 273 S C 1.046 175.647 174.600 0.001 0.000 1.327 273 S CA -0.062 58.136 58.200 -0.003 0.000 1.055 273 S CB 0.079 63.278 63.200 -0.001 0.000 0.868 273 S HN 0.609 nan 8.310 nan 0.000 0.506 274 L N 2.127 123.356 121.223 0.009 0.000 2.421 274 L HA 0.326 4.671 4.340 0.008 0.000 0.263 274 L C 0.764 177.643 176.870 0.014 0.000 1.122 274 L CA -0.687 54.163 54.840 0.017 0.000 0.804 274 L CB 0.297 42.376 42.059 0.033 0.000 1.150 274 L HN 0.453 nan 8.230 nan 0.000 0.457 275 T N 1.996 116.560 114.554 0.017 0.000 2.814 275 T HA 0.234 4.588 4.350 0.008 0.000 0.297 275 T C -2.182 172.516 174.700 -0.003 0.000 0.956 275 T CA -0.814 61.290 62.100 0.006 0.000 1.123 275 T CB 0.679 69.553 68.868 0.009 0.000 0.902 275 T HN 0.337 nan 8.240 nan 0.000 0.528 276 P HA 0.100 nan 4.420 nan 0.000 0.269 276 P C 0.976 178.232 177.300 -0.073 0.000 1.209 276 P CA -0.559 62.521 63.100 -0.033 0.000 0.776 276 P CB 0.506 32.187 31.700 -0.031 0.000 0.876 277 L N 3.215 124.362 121.223 -0.127 0.000 2.081 277 L HA -0.207 4.138 4.340 0.008 0.000 0.212 277 L C 2.139 178.891 176.870 -0.198 0.000 1.080 277 L CA 1.975 56.666 54.840 -0.248 0.000 0.754 277 L CB -0.744 41.049 42.059 -0.443 0.000 0.893 277 L HN 0.348 nan 8.230 nan 0.000 0.433 278 K N -0.458 119.860 120.400 -0.137 0.000 2.026 278 K HA -0.269 4.056 4.320 0.008 0.000 0.208 278 K C 2.143 178.696 176.600 -0.078 0.000 1.048 278 K CA 1.824 58.050 56.287 -0.103 0.000 0.929 278 K CB -0.203 32.254 32.500 -0.072 0.000 0.713 278 K HN 0.561 nan 8.250 nan 0.000 0.439 279 E N -0.482 119.681 120.200 -0.062 0.000 2.204 279 E HA -0.157 4.197 4.350 0.008 0.000 0.195 279 E C 1.367 177.941 176.600 -0.043 0.000 0.990 279 E CA 1.378 57.752 56.400 -0.043 0.000 0.821 279 E CB 0.099 29.781 29.700 -0.031 0.000 0.750 279 E HN 0.188 nan 8.360 nan 0.000 0.477 280 T N -0.402 114.116 114.554 -0.060 0.000 3.014 280 T HA -0.013 4.342 4.350 0.008 0.000 0.263 280 T C 1.648 176.311 174.700 -0.062 0.000 1.078 280 T CA 0.652 62.719 62.100 -0.055 0.000 1.135 280 T CB 0.184 69.014 68.868 -0.064 0.000 0.895 280 T HN 0.022 nan 8.240 nan 0.000 0.480 281 V N 1.359 121.221 119.914 -0.086 0.000 2.307 281 V HA -0.131 3.994 4.120 0.008 0.000 0.245 281 V C 2.416 178.484 176.094 -0.044 0.000 1.045 281 V CA 1.587 63.842 62.300 -0.075 0.000 1.024 281 V CB -0.361 31.406 31.823 -0.094 0.000 0.651 281 V HN 0.422 nan 8.190 nan 0.000 0.449 282 K N -0.026 120.350 120.400 -0.040 0.000 2.009 282 K HA -0.233 4.092 4.320 0.008 0.000 0.210 282 K C 1.890 178.478 176.600 -0.019 0.000 1.049 282 K CA 1.579 57.850 56.287 -0.026 0.000 0.929 282 K CB -0.229 32.256 32.500 -0.025 0.000 0.714 282 K HN 0.275 nan 8.250 nan 0.000 0.440 283 Q N -0.086 119.703 119.800 -0.019 0.000 2.294 283 Q HA 0.003 4.348 4.340 0.008 0.000 0.207 283 Q C 0.008 176.002 176.000 -0.010 0.000 0.887 283 Q CA 0.267 56.062 55.803 -0.013 0.000 0.987 283 Q CB -0.011 28.721 28.738 -0.010 0.000 1.101 283 Q HN 0.346 nan 8.270 nan 0.000 0.447 284 A N -0.907 121.906 122.820 -0.011 0.000 2.733 284 A HA 0.350 4.675 4.320 0.008 0.000 0.232 284 A C -0.679 176.903 177.584 -0.004 0.000 1.251 284 A CA -0.206 51.828 52.037 -0.006 0.000 1.015 284 A CB 0.660 19.657 19.000 -0.007 0.000 1.291 284 A HN 0.304 nan 8.150 nan 0.000 0.595 285 L N 0.000 121.219 121.223 -0.006 0.000 2.949 285 L HA 0.000 4.345 4.340 0.008 0.000 0.249 285 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 285 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 285 L HN 0.000 nan 8.230 nan 0.000 0.502