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 3puf_1_G DATA FIRST_RESID 9 DATA SEQUENCE DNTGRCRLSS PVPAVCRKEP CVLGVDEAGR GPVLGPMVYA ICYCPLPRLA DATA SEQUENCE DLEALKVADS KTLLESERER LFAKMEDTDF VGWALDVLSP NLISTSMLGR DATA SEQUENCE VKYNLNSLSH DTATGLIQYA LDQGVNVTQV FVDTVGMPET YQARLQQSFP DATA SEQUENCE GIEVTVKAKA DALYPVVSAA SICAKVARDQ AVKKWQFVEK LQDLDTDYGS DATA SEQUENCE GYPNDPKTKA WLKEHVEPVF GFPQFVRFSW RTAQTILEKE AEDVIWEDSA DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXSHRYF LERGLESATS L 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 175.964 176.300 -0.561 0.000 2.045 9 D CA 0.000 53.307 54.000 -1.156 0.000 0.868 9 D CB 0.000 40.142 40.800 -1.096 0.000 0.688 10 N N 0.486 118.999 118.700 -0.311 0.000 2.441 10 N HA 0.307 5.047 4.740 0.001 0.000 0.251 10 N C 1.484 176.984 175.510 -0.017 0.000 1.242 10 N CA 1.008 53.987 53.050 -0.118 0.000 0.898 10 N CB 1.432 39.878 38.487 -0.068 0.000 1.100 10 N HN 0.699 nan 8.380 nan 0.000 0.443 11 T N -2.248 112.313 114.554 0.013 0.000 3.148 11 T HA 0.261 4.612 4.350 0.001 0.000 0.253 11 T C 0.862 175.599 174.700 0.061 0.000 1.134 11 T CA 0.317 62.451 62.100 0.058 0.000 1.051 11 T CB -0.080 68.816 68.868 0.048 0.000 0.959 11 T HN 0.461 nan 8.240 nan 0.000 0.525 12 G N 1.272 110.100 108.800 0.047 0.000 2.947 12 G HA2 0.559 4.520 3.960 0.001 0.000 0.293 12 G HA3 0.559 4.520 3.960 0.001 0.000 0.293 12 G C -1.297 173.630 174.900 0.045 0.000 1.243 12 G CA -1.429 43.699 45.100 0.047 0.000 0.802 12 G HN 0.557 nan 8.290 nan 0.000 0.560 13 R N -1.420 119.103 120.500 0.038 0.000 2.347 13 R HA 0.546 4.887 4.340 0.001 0.000 0.304 13 R C -0.430 175.876 176.300 0.010 0.000 1.072 13 R CA -0.436 55.683 56.100 0.032 0.000 0.980 13 R CB 0.606 30.926 30.300 0.034 0.000 0.986 13 R HN 0.440 nan 8.270 nan 0.000 0.448 14 C N 3.423 122.727 119.300 0.008 0.000 2.454 14 C HA 0.601 5.062 4.460 0.001 0.000 0.336 14 C C -0.477 174.495 174.990 -0.031 0.000 1.189 14 C CA -0.691 58.322 59.018 -0.008 0.000 1.877 14 C CB 1.217 28.957 27.740 0.001 0.000 2.348 14 C HN 1.001 nan 8.230 nan 0.000 0.508 15 R N 4.252 124.714 120.500 -0.063 0.000 2.513 15 R HA 0.645 4.986 4.340 0.001 0.000 0.301 15 R C -1.287 174.994 176.300 -0.032 0.000 0.968 15 R CA -0.685 55.335 56.100 -0.133 0.000 0.872 15 R CB 1.603 31.654 30.300 -0.416 0.000 1.177 15 R HN 0.575 nan 8.270 nan 0.000 0.444 16 L N 0.933 122.192 121.223 0.060 0.000 2.330 16 L HA 0.574 4.915 4.340 0.001 0.000 0.271 16 L C -0.072 176.911 176.870 0.188 0.000 1.013 16 L CA -0.274 54.671 54.840 0.176 0.000 0.816 16 L CB 1.961 44.213 42.059 0.322 0.000 1.287 16 L HN 0.595 nan 8.230 nan 0.000 0.435 17 S N 0.312 116.042 115.700 0.049 0.000 2.543 17 S HA 0.455 4.926 4.470 0.001 0.000 0.271 17 S C -0.551 173.710 174.600 -0.565 0.000 1.148 17 S CA -0.504 57.607 58.200 -0.148 0.000 0.914 17 S CB 1.498 64.780 63.200 0.137 0.000 1.096 17 S HN 0.725 nan 8.310 nan 0.000 0.471 18 S N 4.167 119.197 115.700 -1.118 0.000 2.603 18 S HA 0.656 5.127 4.470 0.001 0.000 0.268 18 S C -2.782 171.559 174.600 -0.431 0.000 1.317 18 S CA -0.944 56.635 58.200 -1.035 0.000 1.012 18 S CB 0.040 62.298 63.200 -1.568 0.000 0.926 18 S HN 0.500 nan 8.310 nan 0.000 0.539 19 P HA 0.206 nan 4.420 nan 0.000 0.268 19 P C -0.944 176.299 177.300 -0.095 0.000 1.205 19 P CA -0.517 62.503 63.100 -0.133 0.000 0.771 19 P CB 0.319 31.965 31.700 -0.089 0.000 0.858 20 V N 5.840 125.733 119.914 -0.034 0.000 2.439 20 V HA 0.132 4.252 4.120 0.001 0.000 0.271 20 V C -1.783 174.332 176.094 0.035 0.000 1.040 20 V CA -1.167 61.158 62.300 0.042 0.000 1.002 20 V CB -0.090 31.738 31.823 0.009 0.000 1.000 20 V HN 0.589 nan 8.190 nan 0.000 0.477 21 P HA 0.208 nan 4.420 nan 0.000 0.271 21 P C 0.765 178.098 177.300 0.056 0.000 1.216 21 P CA -0.164 62.968 63.100 0.053 0.000 0.771 21 P CB 0.960 32.702 31.700 0.070 0.000 0.864 22 A N 3.043 125.885 122.820 0.036 0.000 1.986 22 A HA -0.192 4.129 4.320 0.001 0.000 0.220 22 A C 2.090 179.695 177.584 0.034 0.000 1.171 22 A CA 2.031 54.084 52.037 0.025 0.000 0.640 22 A CB -1.443 17.568 19.000 0.018 0.000 0.811 22 A HN 0.467 nan 8.150 nan 0.000 0.451 23 V N -0.821 119.126 119.914 0.055 0.000 2.515 23 V HA -0.227 3.893 4.120 0.001 0.000 0.250 23 V C 2.180 178.317 176.094 0.071 0.000 1.058 23 V CA 2.253 64.591 62.300 0.063 0.000 1.064 23 V CB -0.616 31.256 31.823 0.082 0.000 0.675 23 V HN 0.687 nan 8.190 nan 0.000 0.461 24 C N 0.009 119.366 119.300 0.095 0.000 2.522 24 C HA 0.098 4.559 4.460 0.001 0.000 0.271 24 C C 2.528 177.524 174.990 0.010 0.000 1.425 24 C CA 0.370 59.447 59.018 0.098 0.000 1.751 24 C CB -1.589 26.285 27.740 0.225 0.000 1.775 24 C HN 0.544 nan 8.230 nan 0.000 0.557 25 R N 0.750 121.252 120.500 0.002 0.000 2.146 25 R HA 0.038 4.379 4.340 0.001 0.000 0.206 25 R C 2.489 178.778 176.300 -0.019 0.000 1.049 25 R CA 1.294 57.378 56.100 -0.026 0.000 1.029 25 R CB -0.129 30.157 30.300 -0.023 0.000 0.949 25 R HN 0.465 nan 8.270 nan 0.000 0.471 26 K N 1.122 121.521 120.400 -0.002 0.000 2.141 26 K HA 0.116 4.437 4.320 0.001 0.000 0.202 26 K C 0.990 177.592 176.600 0.002 0.000 1.045 26 K CA 1.198 57.485 56.287 -0.001 0.000 0.971 26 K CB -0.557 31.944 32.500 0.003 0.000 0.795 26 K HN 0.348 nan 8.250 nan 0.000 0.459 27 E N 2.230 122.438 120.200 0.014 0.000 2.301 27 E HA 0.476 4.827 4.350 0.001 0.000 0.275 27 E C -2.687 173.924 176.600 0.019 0.000 1.030 27 E CA -2.473 53.938 56.400 0.018 0.000 0.852 27 E CB 0.127 29.845 29.700 0.029 0.000 1.060 27 E HN 0.390 nan 8.360 nan 0.000 0.401 28 P HA 0.176 nan 4.420 nan 0.000 0.268 28 P C -0.696 176.624 177.300 0.034 0.000 1.204 28 P CA -0.418 62.689 63.100 0.012 0.000 0.768 28 P CB 0.532 32.238 31.700 0.010 0.000 0.842 29 C N 2.829 122.146 119.300 0.027 0.000 2.358 29 C HA 0.545 5.006 4.460 0.001 0.000 0.354 29 C C 0.186 175.222 174.990 0.077 0.000 1.183 29 C CA -0.387 58.671 59.018 0.067 0.000 2.150 29 C CB 1.566 29.342 27.740 0.061 0.000 2.361 29 C HN 0.300 nan 8.230 nan 0.000 0.535 30 V N 2.701 122.698 119.914 0.139 0.000 2.459 30 V HA 0.535 4.655 4.120 0.001 0.000 0.295 30 V C -0.458 175.757 176.094 0.202 0.000 1.029 30 V CA -0.372 62.038 62.300 0.183 0.000 0.874 30 V CB 1.449 33.403 31.823 0.219 0.000 0.985 30 V HN 0.658 nan 8.190 nan 0.000 0.438 31 L N 3.677 125.007 121.223 0.178 0.000 2.346 31 L HA 0.919 5.259 4.340 0.001 0.000 0.276 31 L C 0.359 177.350 176.870 0.201 0.000 1.006 31 L CA 0.135 55.077 54.840 0.170 0.000 0.817 31 L CB 1.912 44.004 42.059 0.054 0.000 1.272 31 L HN 0.760 nan 8.230 nan 0.000 0.421 32 G N 3.673 112.593 108.800 0.200 0.000 2.470 32 G HA2 0.606 4.567 3.960 0.001 0.000 0.320 32 G HA3 0.606 4.567 3.960 0.001 0.000 0.320 32 G C -1.626 173.381 174.900 0.179 0.000 1.245 32 G CA -0.397 44.818 45.100 0.191 0.000 0.935 32 G HN 0.417 nan 8.290 nan 0.000 0.476 33 V N 2.605 122.624 119.914 0.176 0.000 2.448 33 V HA 0.626 4.747 4.120 0.001 0.000 0.295 33 V C -0.937 175.279 176.094 0.204 0.000 1.025 33 V CA -0.692 61.732 62.300 0.207 0.000 0.859 33 V CB 1.774 33.722 31.823 0.210 0.000 0.988 33 V HN 0.747 nan 8.190 nan 0.000 0.431 34 D N 2.456 122.964 120.400 0.179 0.000 2.803 34 D HA 0.352 4.993 4.640 0.001 0.000 0.218 34 D C -1.218 175.019 176.300 -0.106 0.000 1.245 34 D CA -0.324 53.714 54.000 0.064 0.000 0.821 34 D CB 2.779 43.610 40.800 0.052 0.000 1.626 34 D HN 0.675 nan 8.370 nan 0.000 0.487 35 E N 1.130 121.138 120.200 -0.320 0.000 2.249 35 E HA 0.825 5.176 4.350 0.001 0.000 0.263 35 E C -1.539 174.903 176.600 -0.263 0.000 0.950 35 E CA -0.887 55.181 56.400 -0.553 0.000 0.827 35 E CB 2.010 30.965 29.700 -1.242 0.000 1.220 35 E HN 0.353 nan 8.360 nan 0.000 0.411 36 A N -0.576 122.113 122.820 -0.218 0.000 2.556 36 A HA 0.671 4.992 4.320 0.001 0.000 0.294 36 A C 0.357 177.879 177.584 -0.103 0.000 1.091 36 A CA -0.304 51.666 52.037 -0.112 0.000 0.704 36 A CB 1.057 20.004 19.000 -0.088 0.000 1.300 36 A HN 1.479 nan 8.150 nan 0.000 0.406 37 G N 0.130 108.894 108.800 -0.060 0.000 2.225 37 G HA2 -0.242 3.719 3.960 0.001 0.000 0.264 37 G HA3 -0.242 3.719 3.960 0.001 0.000 0.264 37 G C 0.739 175.573 174.900 -0.110 0.000 1.060 37 G CA 0.891 45.912 45.100 -0.132 0.000 0.833 37 G HN 1.070 nan 8.290 nan 0.000 0.498 38 R N -0.383 120.110 120.500 -0.011 0.000 2.080 38 R HA 0.113 4.454 4.340 0.001 0.000 0.222 38 R C 2.546 178.967 176.300 0.203 0.000 1.107 38 R CA 1.638 57.778 56.100 0.067 0.000 0.980 38 R CB -0.353 29.976 30.300 0.049 0.000 0.879 38 R HN 0.449 nan 8.270 nan 0.000 0.439 39 G N 0.658 109.575 108.800 0.196 0.000 2.887 39 G HA2 0.161 4.122 3.960 0.001 0.000 0.211 39 G HA3 0.161 4.122 3.960 0.001 0.000 0.211 39 G C -2.181 172.818 174.900 0.165 0.000 1.152 39 G CA -0.420 44.870 45.100 0.317 0.000 0.769 39 G HN 0.314 nan 8.290 nan 0.000 0.541 40 P HA 0.187 nan 4.420 nan 0.000 0.274 40 P C 0.813 177.651 177.300 -0.769 0.000 1.231 40 P CA -0.462 62.161 63.100 -0.795 0.000 0.790 40 P CB 2.178 33.188 31.700 -1.149 0.000 0.951 41 V N 1.869 121.333 119.914 -0.751 0.000 3.235 41 V HA 0.097 4.217 4.120 0.001 0.000 0.259 41 V C 0.448 175.922 176.094 -1.033 0.000 1.133 41 V CA 0.923 62.616 62.300 -1.012 0.000 1.128 41 V CB -0.564 30.957 31.823 -0.504 0.000 0.757 41 V HN 0.280 nan 8.190 nan 0.000 0.469 42 L N 0.004 120.599 121.223 -1.048 0.000 2.342 42 L HA 0.818 5.159 4.340 0.001 0.000 0.271 42 L C 0.601 176.618 176.870 -1.421 0.000 1.008 42 L CA 0.013 53.979 54.840 -1.457 0.000 0.818 42 L CB 1.453 42.544 42.059 -1.614 0.000 1.296 42 L HN 0.297 nan 8.230 nan 0.000 0.427 43 G N 2.745 110.469 108.800 -1.794 0.000 2.693 43 G HA2 -0.161 3.800 3.960 0.001 0.000 0.226 43 G HA3 -0.161 3.800 3.960 0.001 0.000 0.226 43 G C -3.065 171.401 174.900 -0.724 0.000 1.354 43 G CA -0.726 43.627 45.100 -1.245 0.000 0.873 43 G HN 0.462 nan 8.290 nan 0.000 0.562 44 P HA 0.501 nan 4.420 nan 0.000 0.285 44 P C -0.481 176.708 177.300 -0.185 0.000 1.280 44 P CA -0.818 62.162 63.100 -0.200 0.000 0.862 44 P CB 1.219 32.923 31.700 0.007 0.000 1.153 45 M N 2.002 121.536 119.600 -0.111 0.000 2.061 45 M HA 0.259 4.739 4.480 0.001 0.000 0.346 45 M C -1.367 174.932 176.300 -0.001 0.000 1.112 45 M CA -0.703 54.557 55.300 -0.067 0.000 1.021 45 M CB 0.411 33.004 32.600 -0.012 0.000 1.530 45 M HN 0.023 nan 8.290 nan 0.000 0.437 46 V N 6.399 126.291 119.914 -0.037 0.000 2.439 46 V HA 0.308 4.429 4.120 0.001 0.000 0.282 46 V C -1.002 175.076 176.094 -0.027 0.000 1.039 46 V CA -0.406 61.895 62.300 0.002 0.000 0.913 46 V CB 1.408 33.214 31.823 -0.028 0.000 0.983 46 V HN 0.661 nan 8.190 nan 0.000 0.460 47 Y N 2.773 123.093 120.300 0.035 0.000 2.360 47 Y HA 0.734 5.284 4.550 0.001 0.000 0.337 47 Y C 0.320 176.264 175.900 0.074 0.000 1.039 47 Y CA -0.255 57.881 58.100 0.061 0.000 1.109 47 Y CB 1.988 40.494 38.460 0.076 0.000 1.201 47 Y HN 0.725 nan 8.280 nan 0.000 0.458 48 A N 4.180 127.139 122.820 0.231 0.000 2.475 48 A HA 0.849 5.170 4.320 0.001 0.000 0.301 48 A C -1.587 176.144 177.584 0.245 0.000 1.059 48 A CA -0.689 51.474 52.037 0.210 0.000 0.710 48 A CB 1.045 20.111 19.000 0.110 0.000 1.288 48 A HN 0.718 nan 8.150 nan 0.000 0.408 49 I N -2.315 118.421 120.570 0.277 0.000 2.582 49 I HA 0.801 4.972 4.170 0.001 0.000 0.292 49 I C -0.347 175.955 176.117 0.308 0.000 1.066 49 I CA -0.574 60.893 61.300 0.277 0.000 1.053 49 I CB 1.309 39.471 38.000 0.269 0.000 1.241 49 I HN 0.970 nan 8.210 nan 0.000 0.421 50 C N 5.352 124.801 119.300 0.248 0.000 2.455 50 C HA 0.954 5.415 4.460 0.001 0.000 0.320 50 C C -0.688 174.409 174.990 0.179 0.000 1.226 50 C CA -0.643 58.473 59.018 0.164 0.000 1.569 50 C CB 1.062 28.872 27.740 0.118 0.000 2.200 50 C HN 0.919 nan 8.230 nan 0.000 0.491 51 Y N 1.482 121.850 120.300 0.114 0.000 2.553 51 Y HA 0.813 5.364 4.550 0.002 0.000 0.347 51 Y C -0.203 175.745 175.900 0.080 0.000 1.019 51 Y CA -1.703 56.449 58.100 0.087 0.000 1.032 51 Y CB 0.789 39.285 38.460 0.060 0.000 1.284 51 Y HN 1.558 nan 8.280 nan 0.000 0.466 52 C N 0.645 120.113 119.300 0.280 0.000 3.239 52 C HA 0.794 5.255 4.460 0.001 0.000 0.329 52 C C -3.143 172.001 174.990 0.257 0.000 1.252 52 C CA -2.290 56.894 59.018 0.277 0.000 1.323 52 C CB 1.801 29.729 27.740 0.313 0.000 1.663 52 C HN 0.729 nan 8.230 nan 0.000 0.487 53 P HA 0.160 nan 4.420 nan 0.000 0.269 53 P C 1.113 178.480 177.300 0.111 0.000 1.215 53 P CA -0.123 63.061 63.100 0.141 0.000 0.780 53 P CB 0.506 32.269 31.700 0.105 0.000 0.898 54 L N 3.496 124.769 121.223 0.082 0.000 2.021 54 L HA -0.186 4.154 4.340 0.001 0.000 0.215 54 L C -0.603 176.292 176.870 0.041 0.000 1.074 54 L CA 2.470 57.352 54.840 0.069 0.000 0.760 54 L CB -1.561 40.533 42.059 0.058 0.000 0.889 54 L HN 0.472 nan 8.230 nan 0.000 0.433 55 P HA -0.150 nan 4.420 nan 0.000 0.215 55 P C 0.846 178.114 177.300 -0.054 0.000 1.153 55 P CA 1.126 64.215 63.100 -0.018 0.000 0.853 55 P CB -0.102 31.580 31.700 -0.030 0.000 0.788 56 R N -0.705 119.744 120.500 -0.085 0.000 2.328 56 R HA 0.088 4.429 4.340 0.001 0.000 0.206 56 R C 1.806 178.069 176.300 -0.062 0.000 0.990 56 R CA 0.012 55.980 56.100 -0.219 0.000 1.085 56 R CB -1.386 28.615 30.300 -0.498 0.000 0.998 56 R HN 0.263 nan 8.270 nan 0.000 0.484 57 L N 0.941 122.179 121.223 0.025 0.000 2.012 57 L HA -0.133 4.208 4.340 0.001 0.000 0.210 57 L C 2.143 179.045 176.870 0.053 0.000 1.073 57 L CA 2.002 56.884 54.840 0.071 0.000 0.748 57 L CB -0.587 41.508 42.059 0.059 0.000 0.891 57 L HN 0.192 nan 8.230 nan 0.000 0.431 58 A N -1.324 121.502 122.820 0.010 0.000 1.933 58 A HA -0.245 4.075 4.320 0.001 0.000 0.218 58 A C 2.166 179.754 177.584 0.008 0.000 1.175 58 A CA 1.750 53.788 52.037 0.003 0.000 0.628 58 A CB -0.828 18.163 19.000 -0.015 0.000 0.814 58 A HN 0.559 nan 8.150 nan 0.000 0.444 59 D N -0.451 119.931 120.400 -0.031 0.000 2.178 59 D HA -0.131 4.510 4.640 0.001 0.000 0.201 59 D C 1.793 178.197 176.300 0.174 0.000 0.980 59 D CA 1.250 55.231 54.000 -0.033 0.000 0.842 59 D CB -0.062 40.532 40.800 -0.344 0.000 0.948 59 D HN 0.327 nan 8.370 nan 0.000 0.472 60 L N 1.338 122.713 121.223 0.252 0.000 2.109 60 L HA -0.049 4.292 4.340 0.001 0.000 0.207 60 L C 2.421 179.367 176.870 0.126 0.000 1.086 60 L CA 2.404 57.403 54.840 0.265 0.000 0.760 60 L CB -0.968 41.247 42.059 0.260 0.000 0.910 60 L HN 0.052 nan 8.230 nan 0.000 0.437 61 E N -0.189 120.061 120.200 0.084 0.000 2.204 61 E HA -0.072 4.279 4.350 0.001 0.000 0.194 61 E C 2.159 178.781 176.600 0.038 0.000 0.989 61 E CA 1.177 57.604 56.400 0.045 0.000 0.824 61 E CB -1.064 28.650 29.700 0.025 0.000 0.756 61 E HN 0.715 nan 8.360 nan 0.000 0.477 62 A N -0.151 122.697 122.820 0.048 0.000 2.015 62 A HA 0.287 4.608 4.320 0.001 0.000 0.219 62 A C 1.403 179.012 177.584 0.042 0.000 1.163 62 A CA 0.475 52.535 52.037 0.038 0.000 0.646 62 A CB -0.173 18.851 19.000 0.039 0.000 0.806 62 A HN 0.440 nan 8.150 nan 0.000 0.448 63 L N -0.652 120.606 121.223 0.057 0.000 2.349 63 L HA 0.385 4.725 4.340 0.001 0.000 0.275 63 L C 1.435 178.321 176.870 0.027 0.000 1.115 63 L CA -0.034 54.832 54.840 0.042 0.000 0.820 63 L CB 0.967 43.053 42.059 0.045 0.000 1.135 63 L HN 0.198 nan 8.230 nan 0.000 0.445 64 K N 3.043 123.453 120.400 0.016 0.000 2.665 64 K HA 0.251 4.572 4.320 0.001 0.000 0.214 64 K C 0.303 176.908 176.600 0.009 0.000 1.032 64 K CA -0.042 56.252 56.287 0.010 0.000 1.198 64 K CB -0.957 31.547 32.500 0.006 0.000 0.941 64 K HN 0.455 nan 8.250 nan 0.000 0.491 65 V N 1.548 121.468 119.914 0.011 0.000 2.070 65 V HA 0.383 4.503 4.120 0.001 0.000 0.239 65 V C 0.512 176.614 176.094 0.014 0.000 1.472 65 V CA -0.080 62.227 62.300 0.011 0.000 1.453 65 V CB -0.919 30.908 31.823 0.006 0.000 1.503 65 V HN 0.573 nan 8.190 nan 0.000 0.501 66 A N 2.479 125.305 122.820 0.009 0.000 2.343 66 A HA 0.647 4.968 4.320 0.001 0.000 0.308 66 A C -0.752 176.833 177.584 0.002 0.000 1.092 66 A CA -0.593 51.448 52.037 0.007 0.000 0.751 66 A CB 1.347 20.348 19.000 0.001 0.000 1.203 66 A HN 0.437 nan 8.150 nan 0.000 0.452 67 D N 2.059 122.460 120.400 0.002 0.000 2.373 67 D HA 0.512 5.152 4.640 0.001 0.000 0.227 67 D C 0.353 176.649 176.300 -0.008 0.000 1.091 67 D CA 0.377 54.374 54.000 -0.005 0.000 0.840 67 D CB 1.242 42.038 40.800 -0.007 0.000 1.060 67 D HN 0.573 nan 8.370 nan 0.000 0.502 68 S N 1.301 116.993 115.700 -0.013 0.000 2.766 68 S HA 0.805 5.275 4.470 0.001 0.000 0.307 68 S C 0.373 174.959 174.600 -0.022 0.000 1.121 68 S CA -0.914 57.277 58.200 -0.016 0.000 0.980 68 S CB 0.748 63.939 63.200 -0.016 0.000 1.159 68 S HN 0.478 nan 8.310 nan 0.000 0.546 69 K N 0.038 120.422 120.400 -0.026 0.000 2.469 69 K HA 0.517 4.838 4.320 0.001 0.000 0.274 69 K C 0.835 177.415 176.600 -0.032 0.000 0.983 69 K CA 0.458 56.724 56.287 -0.035 0.000 0.974 69 K CB -1.286 31.192 32.500 -0.036 0.000 0.913 69 K HN 1.521 nan 8.250 nan 0.000 0.493 70 T N -0.741 113.791 114.554 -0.038 0.000 0.541 70 T HA -0.061 4.290 4.350 0.001 0.000 0.774 70 T C -0.841 173.842 174.700 -0.028 0.000 0.992 70 T CA 0.682 62.762 62.100 -0.033 0.000 4.077 70 T CB -1.020 67.831 68.868 -0.029 0.000 2.303 70 T HN 2.272 nan 8.240 nan 0.000 0.398 71 L N -2.454 118.755 121.223 -0.024 0.000 1.837 71 L HA 0.256 4.597 4.340 0.001 0.000 0.568 71 L C 0.600 177.457 176.870 -0.022 0.000 0.999 71 L CA 1.172 56.000 54.840 -0.020 0.000 1.225 71 L CB -1.738 40.310 42.059 -0.019 0.000 2.014 71 L HN 1.341 nan 8.230 nan 0.000 1.049 72 L N 2.468 123.680 121.223 -0.018 0.000 2.492 72 L HA 0.586 4.927 4.340 0.001 0.000 0.280 72 L C 1.768 178.626 176.870 -0.020 0.000 1.240 72 L CA 1.102 55.931 54.840 -0.018 0.000 0.831 72 L CB -0.573 41.478 42.059 -0.013 0.000 1.100 72 L HN 1.061 nan 8.230 nan 0.000 0.505 73 E N 0.989 121.176 120.200 -0.022 0.000 2.147 73 E HA -0.157 4.194 4.350 0.001 0.000 0.199 73 E C 2.510 179.095 176.600 -0.024 0.000 1.005 73 E CA 2.838 59.221 56.400 -0.028 0.000 0.810 73 E CB -1.113 28.573 29.700 -0.024 0.000 0.736 73 E HN 1.846 nan 8.360 nan 0.000 0.460 74 S N 0.473 116.164 115.700 -0.014 0.000 2.371 74 S HA -0.007 4.463 4.470 0.001 0.000 0.224 74 S C 2.157 176.756 174.600 -0.002 0.000 1.029 74 S CA 1.750 59.947 58.200 -0.006 0.000 0.978 74 S CB -0.118 63.080 63.200 -0.004 0.000 0.833 74 S HN 0.478 nan 8.310 nan 0.000 0.466 75 E N 1.224 121.421 120.200 -0.005 0.000 2.077 75 E HA -0.089 4.262 4.350 0.001 0.000 0.193 75 E C 2.130 178.731 176.600 0.002 0.000 0.989 75 E CA 1.142 57.541 56.400 -0.002 0.000 0.800 75 E CB -0.134 29.563 29.700 -0.006 0.000 0.746 75 E HN 0.592 nan 8.360 nan 0.000 0.452 76 R N -0.068 120.428 120.500 -0.008 0.000 2.115 76 R HA -0.041 4.300 4.340 0.001 0.000 0.226 76 R C 2.300 178.608 176.300 0.013 0.000 1.100 76 R CA 1.329 57.423 56.100 -0.009 0.000 0.980 76 R CB -0.119 30.157 30.300 -0.040 0.000 0.875 76 R HN 0.306 nan 8.270 nan 0.000 0.445 77 E N 0.104 120.309 120.200 0.009 0.000 2.152 77 E HA -0.151 4.200 4.350 0.001 0.000 0.192 77 E C 2.049 178.699 176.600 0.084 0.000 0.983 77 E CA 0.563 56.990 56.400 0.046 0.000 0.818 77 E CB 0.075 29.784 29.700 0.015 0.000 0.758 77 E HN 0.185 nan 8.360 nan 0.000 0.467 78 R N 0.826 121.352 120.500 0.044 0.000 2.062 78 R HA -0.094 4.247 4.340 0.001 0.000 0.229 78 R C 2.192 178.509 176.300 0.028 0.000 1.128 78 R CA 0.914 57.032 56.100 0.030 0.000 0.960 78 R CB -0.143 30.166 30.300 0.015 0.000 0.855 78 R HN 0.168 nan 8.270 nan 0.000 0.432 79 L N 0.050 121.294 121.223 0.035 0.000 2.141 79 L HA -0.120 4.220 4.340 0.001 0.000 0.209 79 L C 2.359 179.252 176.870 0.037 0.000 1.094 79 L CA 0.834 55.689 54.840 0.026 0.000 0.763 79 L CB -0.423 41.651 42.059 0.025 0.000 0.908 79 L HN 0.191 nan 8.230 nan 0.000 0.437 80 F N 0.924 120.820 119.950 -0.090 0.000 2.186 80 F HA -0.167 4.360 4.527 0.001 0.000 0.299 80 F C 2.388 178.125 175.800 -0.105 0.000 1.090 80 F CA 1.140 59.059 58.000 -0.136 0.000 1.307 80 F CB -0.209 38.679 39.000 -0.186 0.000 1.019 80 F HN -0.017 nan 8.300 nan 0.000 0.489 81 A N 0.431 123.198 122.820 -0.088 0.000 1.969 81 A HA -0.093 4.228 4.320 0.001 0.000 0.218 81 A C 2.318 179.818 177.584 -0.140 0.000 1.169 81 A CA 2.119 54.075 52.037 -0.135 0.000 0.635 81 A CB -1.278 17.710 19.000 -0.020 0.000 0.810 81 A HN 0.403 nan 8.150 nan 0.000 0.445 82 K N 0.437 120.779 120.400 -0.097 0.000 2.057 82 K HA -0.104 4.217 4.320 0.001 0.000 0.207 82 K C 2.013 178.539 176.600 -0.123 0.000 1.049 82 K CA 2.005 58.246 56.287 -0.078 0.000 0.931 82 K CB -1.153 31.323 32.500 -0.041 0.000 0.714 82 K HN 0.885 nan 8.250 nan 0.000 0.440 83 M N -1.188 118.302 119.600 -0.183 0.000 2.447 83 M HA 0.175 4.656 4.480 0.001 0.000 0.264 83 M C 1.670 177.808 176.300 -0.270 0.000 1.095 83 M CA 1.446 56.605 55.300 -0.236 0.000 1.125 83 M CB 0.073 32.545 32.600 -0.212 0.000 1.389 83 M HN 0.315 nan 8.290 nan 0.000 0.459 84 E N 2.202 122.215 120.200 -0.312 0.000 2.106 84 E HA -0.193 4.158 4.350 0.001 0.000 0.192 84 E C 1.468 177.983 176.600 -0.141 0.000 0.984 84 E CA 1.807 58.068 56.400 -0.233 0.000 0.806 84 E CB -0.118 29.398 29.700 -0.306 0.000 0.750 84 E HN 0.840 nan 8.360 nan 0.000 0.458 85 D N 0.345 120.670 120.400 -0.125 0.000 2.219 85 D HA -0.113 4.528 4.640 0.001 0.000 0.205 85 D C 0.811 177.070 176.300 -0.069 0.000 0.970 85 D CA 0.850 54.806 54.000 -0.074 0.000 0.851 85 D CB -0.526 40.245 40.800 -0.048 0.000 0.943 85 D HN -0.044 nan 8.370 nan 0.000 0.488 86 T N -2.907 111.575 114.554 -0.121 0.000 2.853 86 T HA 0.352 4.703 4.350 0.001 0.000 0.298 86 T C 0.867 175.490 174.700 -0.128 0.000 0.978 86 T CA 0.115 62.140 62.100 -0.126 0.000 1.152 86 T CB 1.058 69.718 68.868 -0.346 0.000 0.914 86 T HN 0.275 nan 8.240 nan 0.000 0.539 87 D N 1.965 122.384 120.400 0.032 0.000 2.352 87 D HA 0.199 4.840 4.640 0.001 0.000 0.232 87 D C 0.989 177.358 176.300 0.115 0.000 1.055 87 D CA 0.429 54.460 54.000 0.051 0.000 0.891 87 D CB -0.763 40.082 40.800 0.075 0.000 0.897 87 D HN 0.863 nan 8.370 nan 0.000 0.529 88 F N -2.171 117.773 119.950 -0.011 0.000 2.752 88 F HA 0.462 4.990 4.527 0.001 0.000 0.310 88 F C 0.212 176.006 175.800 -0.011 0.000 1.097 88 F CA -0.422 57.580 58.000 0.002 0.000 1.238 88 F CB 0.442 39.448 39.000 0.010 0.000 1.061 88 F HN -0.057 nan 8.300 nan 0.000 0.591 89 V N 1.838 121.428 119.914 -0.539 0.000 2.472 89 V HA 0.797 4.918 4.120 0.001 0.000 0.290 89 V C 0.386 176.244 176.094 -0.393 0.000 1.037 89 V CA -0.321 61.700 62.300 -0.465 0.000 0.908 89 V CB 0.938 32.415 31.823 -0.576 0.000 0.985 89 V HN 0.427 nan 8.190 nan 0.000 0.454 90 G N 3.996 112.400 108.800 -0.661 0.000 2.574 90 G HA2 0.807 4.768 3.960 0.001 0.000 0.299 90 G HA3 0.807 4.768 3.960 0.001 0.000 0.299 90 G C -1.404 172.990 174.900 -0.844 0.000 1.298 90 G CA -0.616 43.923 45.100 -0.934 0.000 0.952 90 G HN 0.817 nan 8.290 nan 0.000 0.477 91 W N -0.854 120.209 121.300 -0.395 0.000 3.062 91 W HA 0.806 5.467 4.660 0.001 0.000 0.336 91 W C -1.030 175.586 176.519 0.162 0.000 1.224 91 W CA -1.488 55.817 57.345 -0.066 0.000 1.159 91 W CB 1.484 30.963 29.460 0.033 0.000 1.454 91 W HN 1.153 nan 8.180 nan 0.000 0.569 92 A N 2.376 125.540 122.820 0.573 0.000 2.520 92 A HA 0.722 5.043 4.320 0.001 0.000 0.298 92 A C -2.070 175.785 177.584 0.452 0.000 1.051 92 A CA -0.665 51.658 52.037 0.477 0.000 0.690 92 A CB 1.956 21.225 19.000 0.450 0.000 1.281 92 A HN 0.471 nan 8.150 nan 0.000 0.402 93 L N 1.121 122.559 121.223 0.358 0.000 2.322 93 L HA 0.718 5.059 4.340 0.001 0.000 0.269 93 L C -0.809 176.120 176.870 0.099 0.000 1.012 93 L CA -0.151 54.830 54.840 0.233 0.000 0.815 93 L CB 1.831 44.029 42.059 0.231 0.000 1.295 93 L HN 0.800 nan 8.230 nan 0.000 0.438 94 D N 1.070 121.533 120.400 0.106 0.000 2.328 94 D HA 0.219 4.860 4.640 0.001 0.000 0.243 94 D C -1.252 175.106 176.300 0.097 0.000 1.324 94 D CA -0.148 53.891 54.000 0.066 0.000 0.966 94 D CB 1.393 42.235 40.800 0.070 0.000 1.324 94 D HN 0.090 nan 8.370 nan 0.000 0.549 95 V N 4.678 124.631 119.914 0.064 0.000 2.356 95 V HA 0.228 4.349 4.120 0.001 0.000 0.258 95 V C 0.810 176.945 176.094 0.069 0.000 1.065 95 V CA -0.449 61.890 62.300 0.066 0.000 0.935 95 V CB 0.847 32.705 31.823 0.058 0.000 1.061 95 V HN 0.428 nan 8.190 nan 0.000 0.484 96 L N 5.945 127.215 121.223 0.078 0.000 2.268 96 L HA 0.329 4.670 4.340 0.001 0.000 0.289 96 L C 1.023 177.925 176.870 0.054 0.000 1.064 96 L CA 0.095 54.979 54.840 0.074 0.000 0.824 96 L CB 1.099 43.217 42.059 0.097 0.000 1.202 96 L HN 0.847 nan 8.230 nan 0.000 0.433 97 S N 4.969 120.714 115.700 0.077 0.000 2.563 97 S HA 0.146 4.616 4.470 0.001 0.000 0.284 97 S C -1.481 173.133 174.600 0.023 0.000 1.331 97 S CA -0.925 57.338 58.200 0.106 0.000 1.047 97 S CB 0.564 63.852 63.200 0.148 0.000 0.859 97 S HN 0.533 nan 8.310 nan 0.000 0.514 98 P HA -0.150 nan 4.420 nan 0.000 0.218 98 P C 1.203 178.488 177.300 -0.025 0.000 1.148 98 P CA 1.418 64.416 63.100 -0.170 0.000 0.822 98 P CB -0.160 31.329 31.700 -0.352 0.000 0.784 99 N N 0.023 118.768 118.700 0.074 0.000 2.084 99 N HA -0.157 4.584 4.740 0.001 0.000 0.190 99 N C 1.713 177.274 175.510 0.084 0.000 1.030 99 N CA 0.969 54.086 53.050 0.113 0.000 0.849 99 N CB -1.110 37.460 38.487 0.139 0.000 1.012 99 N HN -0.051 nan 8.380 nan 0.000 0.423 100 L N 0.304 121.572 121.223 0.075 0.000 2.141 100 L HA 0.109 4.450 4.340 0.001 0.000 0.209 100 L C 1.944 178.867 176.870 0.087 0.000 1.094 100 L CA 1.099 55.985 54.840 0.077 0.000 0.763 100 L CB -0.366 41.739 42.059 0.077 0.000 0.908 100 L HN 0.266 nan 8.230 nan 0.000 0.437 101 I N -1.744 118.864 120.570 0.063 0.000 2.202 101 I HA -0.275 3.896 4.170 0.001 0.000 0.242 101 I C 2.390 178.571 176.117 0.106 0.000 1.091 101 I CA 1.234 62.578 61.300 0.073 0.000 1.368 101 I CB -0.450 37.553 38.000 0.006 0.000 1.058 101 I HN 0.124 nan 8.210 nan 0.000 0.410 102 S N 0.330 116.087 115.700 0.095 0.000 2.348 102 S HA -0.204 4.267 4.470 0.001 0.000 0.221 102 S C 2.220 176.872 174.600 0.088 0.000 1.033 102 S CA 2.132 60.412 58.200 0.134 0.000 1.010 102 S CB -0.688 62.629 63.200 0.194 0.000 0.891 102 S HN 0.655 nan 8.310 nan 0.000 0.442 103 T N 0.843 115.433 114.554 0.059 0.000 2.720 103 T HA -0.104 4.247 4.350 0.001 0.000 0.268 103 T C 1.955 176.675 174.700 0.033 0.000 1.037 103 T CA 1.787 63.898 62.100 0.017 0.000 1.144 103 T CB -0.761 68.116 68.868 0.015 0.000 0.864 103 T HN 0.260 nan 8.240 nan 0.000 0.444 104 S N 1.656 117.412 115.700 0.093 0.000 2.348 104 S HA 0.027 4.498 4.470 0.001 0.000 0.221 104 S C 2.156 176.843 174.600 0.144 0.000 1.033 104 S CA 1.702 60.004 58.200 0.169 0.000 1.010 104 S CB -0.511 62.878 63.200 0.316 0.000 0.891 104 S HN 0.456 nan 8.310 nan 0.000 0.442 105 M N 0.507 120.174 119.600 0.110 0.000 2.296 105 M HA 0.065 4.546 4.480 0.001 0.000 0.265 105 M C 0.966 177.289 176.300 0.037 0.000 1.064 105 M CA 1.116 56.461 55.300 0.075 0.000 1.109 105 M CB -0.265 32.392 32.600 0.096 0.000 1.396 105 M HN 0.208 nan 8.290 nan 0.000 0.430 106 L N -0.516 120.714 121.223 0.012 0.000 2.741 106 L HA 0.281 4.622 4.340 0.001 0.000 0.237 106 L C 1.105 177.901 176.870 -0.124 0.000 1.178 106 L CA -0.789 54.014 54.840 -0.063 0.000 0.973 106 L CB -0.603 41.403 42.059 -0.089 0.000 1.255 106 L HN 0.114 nan 8.230 nan 0.000 0.498 107 G N -0.269 108.492 108.800 -0.064 0.000 2.651 107 G HA2 0.115 4.075 3.960 0.001 0.000 0.260 107 G HA3 0.115 4.075 3.960 0.001 0.000 0.260 107 G C 0.808 175.664 174.900 -0.073 0.000 1.216 107 G CA -0.419 44.636 45.100 -0.075 0.000 0.913 107 G HN 0.158 nan 8.290 nan 0.000 0.535 108 R N -1.409 119.053 120.500 -0.063 0.000 2.117 108 R HA -0.111 4.229 4.340 0.001 0.000 0.243 108 R C 0.873 177.159 176.300 -0.023 0.000 1.143 108 R CA 1.568 57.644 56.100 -0.041 0.000 0.968 108 R CB -0.570 29.715 30.300 -0.026 0.000 0.863 108 R HN 0.398 nan 8.270 nan 0.000 0.444 109 V N -0.952 118.954 119.914 -0.013 0.000 2.483 109 V HA 0.327 4.448 4.120 0.001 0.000 0.297 109 V C -0.363 175.749 176.094 0.030 0.000 1.027 109 V CA -1.332 60.971 62.300 0.006 0.000 0.855 109 V CB 1.867 33.695 31.823 0.009 0.000 0.995 109 V HN -0.009 nan 8.190 nan 0.000 0.424 110 K N 3.996 124.415 120.400 0.032 0.000 2.419 110 K HA 0.063 4.384 4.320 0.001 0.000 0.282 110 K C -1.179 175.489 176.600 0.113 0.000 1.056 110 K CA -0.195 56.123 56.287 0.051 0.000 1.035 110 K CB 0.149 32.658 32.500 0.016 0.000 0.921 110 K HN 0.881 nan 8.250 nan 0.000 0.472 111 Y N 7.682 127.971 120.300 -0.019 0.000 2.676 111 Y HA 0.078 4.629 4.550 0.001 0.000 0.338 111 Y C 0.085 175.976 175.900 -0.015 0.000 1.057 111 Y CA -1.328 56.763 58.100 -0.015 0.000 1.314 111 Y CB -0.163 38.292 38.460 -0.008 0.000 1.164 111 Y HN 0.611 nan 8.280 nan 0.000 0.509 112 N N 3.731 122.338 118.700 -0.155 0.000 2.307 112 N HA -0.126 4.615 4.740 0.001 0.000 0.230 112 N C 0.941 176.280 175.510 -0.285 0.000 1.297 112 N CA -0.215 52.721 53.050 -0.189 0.000 0.884 112 N CB 0.990 39.386 38.487 -0.153 0.000 1.115 112 N HN 0.672 nan 8.380 nan 0.000 0.436 113 L N 1.100 122.211 121.223 -0.187 0.000 2.042 113 L HA -0.186 4.155 4.340 0.001 0.000 0.210 113 L C 2.246 178.988 176.870 -0.214 0.000 1.076 113 L CA 1.635 56.387 54.840 -0.147 0.000 0.749 113 L CB -0.930 41.078 42.059 -0.085 0.000 0.893 113 L HN 0.682 nan 8.230 nan 0.000 0.432 114 N N -1.366 117.164 118.700 -0.283 0.000 2.084 114 N HA -0.173 4.568 4.740 0.001 0.000 0.190 114 N C 1.798 176.950 175.510 -0.597 0.000 1.030 114 N CA 1.562 54.343 53.050 -0.449 0.000 0.849 114 N CB 0.124 38.337 38.487 -0.456 0.000 1.012 114 N HN 0.355 nan 8.380 nan 0.000 0.423 115 S N 1.219 116.642 115.700 -0.463 0.000 2.356 115 S HA -0.122 4.348 4.470 0.001 0.000 0.223 115 S C 1.870 176.232 174.600 -0.397 0.000 1.032 115 S CA 0.587 58.559 58.200 -0.381 0.000 1.005 115 S CB -0.362 62.606 63.200 -0.386 0.000 0.867 115 S HN 0.247 nan 8.310 nan 0.000 0.449 116 L N 1.959 122.816 121.223 -0.609 0.000 2.042 116 L HA -0.067 4.274 4.340 0.001 0.000 0.210 116 L C 2.197 179.015 176.870 -0.088 0.000 1.076 116 L CA 1.748 56.355 54.840 -0.388 0.000 0.749 116 L CB -1.279 40.583 42.059 -0.328 0.000 0.893 116 L HN 0.179 nan 8.230 nan 0.000 0.432 117 S N -1.257 114.415 115.700 -0.047 0.000 2.345 117 S HA -0.187 4.284 4.470 0.001 0.000 0.220 117 S C 1.864 176.502 174.600 0.064 0.000 1.031 117 S CA 1.220 59.510 58.200 0.150 0.000 0.996 117 S CB -0.585 62.766 63.200 0.251 0.000 0.882 117 S HN 0.562 nan 8.310 nan 0.000 0.445 118 H N 1.719 120.754 119.070 -0.059 0.000 2.387 118 H HA -0.003 4.554 4.556 0.001 0.000 0.299 118 H C 1.605 176.955 175.328 0.037 0.000 1.099 118 H CA 1.233 57.303 56.048 0.037 0.000 1.315 118 H CB -0.606 29.179 29.762 0.038 0.000 1.380 118 H HN 0.311 nan 8.280 nan 0.000 0.513 119 D N -0.859 119.624 120.400 0.137 0.000 2.347 119 D HA -0.042 4.598 4.640 0.001 0.000 0.215 119 D C 1.619 177.939 176.300 0.034 0.000 0.976 119 D CA 0.763 54.833 54.000 0.115 0.000 0.884 119 D CB -0.032 40.888 40.800 0.200 0.000 0.915 119 D HN 0.371 nan 8.370 nan 0.000 0.526 120 T N 0.118 114.616 114.554 -0.094 0.000 2.939 120 T HA 0.060 4.411 4.350 0.001 0.000 0.254 120 T C 2.085 176.591 174.700 -0.324 0.000 1.041 120 T CA 0.894 62.869 62.100 -0.209 0.000 1.142 120 T CB -0.038 68.666 68.868 -0.273 0.000 0.874 120 T HN 0.131 nan 8.240 nan 0.000 0.452 121 A N 1.850 124.360 122.820 -0.517 0.000 1.883 121 A HA -0.167 4.154 4.320 0.001 0.000 0.217 121 A C 2.505 180.078 177.584 -0.018 0.000 1.186 121 A CA 2.272 54.133 52.037 -0.293 0.000 0.624 121 A CB -1.419 17.532 19.000 -0.082 0.000 0.822 121 A HN 0.483 nan 8.150 nan 0.000 0.444 122 T N -0.236 114.357 114.554 0.065 0.000 2.746 122 T HA -0.057 4.294 4.350 0.001 0.000 0.267 122 T C 1.949 176.782 174.700 0.222 0.000 1.039 122 T CA 1.447 63.675 62.100 0.213 0.000 1.142 122 T CB -0.702 68.267 68.868 0.168 0.000 0.866 122 T HN 0.600 nan 8.240 nan 0.000 0.444 123 G N 0.964 109.832 108.800 0.113 0.000 2.432 123 G HA2 -0.096 3.865 3.960 0.001 0.000 0.219 123 G HA3 -0.096 3.865 3.960 0.001 0.000 0.219 123 G C 1.508 176.488 174.900 0.133 0.000 1.135 123 G CA 0.290 45.457 45.100 0.112 0.000 0.767 123 G HN 0.418 nan 8.290 nan 0.000 0.550 124 L N -0.092 121.188 121.223 0.095 0.000 2.072 124 L HA 0.064 4.405 4.340 0.001 0.000 0.205 124 L C 2.838 179.794 176.870 0.144 0.000 1.079 124 L CA 0.650 55.571 54.840 0.135 0.000 0.752 124 L CB -0.213 41.921 42.059 0.124 0.000 0.906 124 L HN 0.217 nan 8.230 nan 0.000 0.436 125 I N -1.042 119.558 120.570 0.050 0.000 2.226 125 I HA -0.293 3.878 4.170 0.001 0.000 0.245 125 I C 2.656 178.713 176.117 -0.100 0.000 1.100 125 I CA 0.944 62.162 61.300 -0.137 0.000 1.374 125 I CB -0.360 37.379 38.000 -0.435 0.000 1.057 125 I HN 0.331 nan 8.210 nan 0.000 0.413 126 Q N 0.214 120.100 119.800 0.143 0.000 2.050 126 Q HA -0.245 4.095 4.340 0.001 0.000 0.202 126 Q C 2.194 178.277 176.000 0.139 0.000 0.980 126 Q CA 1.904 57.842 55.803 0.226 0.000 0.840 126 Q CB -0.586 28.331 28.738 0.299 0.000 0.898 126 Q HN 0.559 nan 8.270 nan 0.000 0.424 127 Y N 0.823 121.147 120.300 0.041 0.000 2.165 127 Y HA -0.275 4.276 4.550 0.001 0.000 0.286 127 Y C 2.097 177.987 175.900 -0.017 0.000 1.155 127 Y CA 1.935 60.047 58.100 0.021 0.000 1.164 127 Y CB -0.417 38.067 38.460 0.040 0.000 0.978 127 Y HN 0.142 nan 8.280 nan 0.000 0.513 128 A N 0.168 122.993 122.820 0.009 0.000 1.908 128 A HA -0.189 4.132 4.320 0.001 0.000 0.218 128 A C 2.261 179.692 177.584 -0.254 0.000 1.181 128 A CA 1.977 53.919 52.037 -0.158 0.000 0.627 128 A CB -1.170 17.755 19.000 -0.124 0.000 0.818 128 A HN 0.559 nan 8.150 nan 0.000 0.445 129 L N -0.476 120.642 121.223 -0.175 0.000 2.093 129 L HA -0.172 4.169 4.340 0.001 0.000 0.208 129 L C 1.859 178.642 176.870 -0.144 0.000 1.085 129 L CA 1.298 56.049 54.840 -0.149 0.000 0.755 129 L CB -0.564 41.449 42.059 -0.076 0.000 0.904 129 L HN 0.275 nan 8.230 nan 0.000 0.435 130 D N -0.532 119.776 120.400 -0.154 0.000 2.219 130 D HA -0.152 4.489 4.640 0.001 0.000 0.205 130 D C 2.146 178.302 176.300 -0.240 0.000 0.970 130 D CA 0.823 54.722 54.000 -0.168 0.000 0.851 130 D CB -0.083 40.628 40.800 -0.148 0.000 0.943 130 D HN 0.307 nan 8.370 nan 0.000 0.488 131 Q N -0.514 119.085 119.800 -0.335 0.000 2.451 131 Q HA 0.147 4.487 4.340 0.001 0.000 0.206 131 Q C 1.286 177.163 176.000 -0.206 0.000 0.947 131 Q CA 0.704 56.322 55.803 -0.309 0.000 0.937 131 Q CB 0.583 29.098 28.738 -0.372 0.000 1.025 131 Q HN 0.360 nan 8.270 nan 0.000 0.511 132 G N 0.166 108.854 108.800 -0.187 0.000 2.134 132 G HA2 -0.219 3.742 3.960 0.001 0.000 0.209 132 G HA3 -0.219 3.742 3.960 0.001 0.000 0.209 132 G C 0.033 174.839 174.900 -0.157 0.000 0.993 132 G CA 0.099 45.114 45.100 -0.141 0.000 0.669 132 G HN 0.183 nan 8.290 nan 0.000 0.519 133 V N 0.659 120.432 119.914 -0.235 0.000 2.530 133 V HA 0.538 4.658 4.120 0.001 0.000 0.282 133 V C 1.159 177.134 176.094 -0.198 0.000 1.048 133 V CA 0.436 62.561 62.300 -0.292 0.000 0.997 133 V CB 0.894 32.360 31.823 -0.595 0.000 0.987 133 V HN 0.809 nan 8.190 nan 0.000 0.477 134 N N 4.355 122.972 118.700 -0.137 0.000 3.050 134 N HA 0.388 5.128 4.740 0.001 0.000 0.289 134 N C -0.220 175.236 175.510 -0.091 0.000 1.209 134 N CA -0.307 52.689 53.050 -0.090 0.000 1.154 134 N CB 0.162 38.618 38.487 -0.051 0.000 1.444 134 N HN 0.544 nan 8.380 nan 0.000 0.529 135 V N 1.146 120.985 119.914 -0.125 0.000 2.479 135 V HA 0.228 4.349 4.120 0.001 0.000 0.281 135 V C 1.585 177.619 176.094 -0.100 0.000 1.031 135 V CA 0.588 62.813 62.300 -0.126 0.000 1.038 135 V CB 0.340 32.050 31.823 -0.188 0.000 0.981 135 V HN 0.814 nan 8.190 nan 0.000 0.478 136 T N 1.005 115.513 114.554 -0.076 0.000 2.989 136 T HA 0.243 4.593 4.350 0.001 0.000 0.250 136 T C 0.459 175.102 174.700 -0.094 0.000 0.981 136 T CA -0.094 61.967 62.100 -0.066 0.000 0.980 136 T CB 0.371 69.220 68.868 -0.031 0.000 1.133 136 T HN 0.545 nan 8.240 nan 0.000 0.489 137 Q N 0.776 120.516 119.800 -0.100 0.000 2.337 137 Q HA 0.710 5.051 4.340 0.001 0.000 0.270 137 Q C -1.891 173.943 176.000 -0.278 0.000 1.043 137 Q CA -0.698 54.984 55.803 -0.201 0.000 0.794 137 Q CB 3.368 32.065 28.738 -0.068 0.000 1.281 137 Q HN 0.126 nan 8.270 nan 0.000 0.446 138 V N 3.504 123.112 119.914 -0.510 0.000 2.540 138 V HA 0.538 4.659 4.120 0.001 0.000 0.302 138 V C -1.300 174.354 176.094 -0.734 0.000 1.035 138 V CA -0.527 61.512 62.300 -0.435 0.000 0.873 138 V CB 1.189 32.818 31.823 -0.323 0.000 0.992 138 V HN 0.593 nan 8.190 nan 0.000 0.428 139 F N 4.035 123.889 119.950 -0.160 0.000 2.499 139 F HA 0.656 5.184 4.527 0.001 0.000 0.333 139 F C -0.138 175.610 175.800 -0.086 0.000 1.138 139 F CA -0.806 57.065 58.000 -0.215 0.000 0.945 139 F CB 2.014 40.774 39.000 -0.400 0.000 1.181 139 F HN 0.152 nan 8.300 nan 0.000 0.435 140 V N 1.949 121.907 119.914 0.073 0.000 2.448 140 V HA 0.293 4.414 4.120 0.001 0.000 0.295 140 V C -0.721 175.484 176.094 0.185 0.000 1.025 140 V CA -0.861 61.510 62.300 0.118 0.000 0.859 140 V CB 1.905 33.745 31.823 0.028 0.000 0.988 140 V HN 0.640 nan 8.190 nan 0.000 0.431 141 D N 2.495 123.020 120.400 0.208 0.000 2.264 141 D HA 0.443 5.084 4.640 0.001 0.000 0.250 141 D C -0.288 176.141 176.300 0.214 0.000 1.113 141 D CA 0.287 54.403 54.000 0.193 0.000 0.871 141 D CB 1.427 42.315 40.800 0.148 0.000 1.167 141 D HN 0.624 nan 8.370 nan 0.000 0.447 142 T N 2.564 117.236 114.554 0.197 0.000 2.841 142 T HA 0.248 4.599 4.350 0.001 0.000 0.283 142 T C 1.308 176.074 174.700 0.110 0.000 1.000 142 T CA -0.719 61.489 62.100 0.181 0.000 0.977 142 T CB 1.281 70.302 68.868 0.255 0.000 0.979 142 T HN 0.245 nan 8.240 nan 0.000 0.446 143 V N 1.883 121.841 119.914 0.074 0.000 2.867 143 V HA 0.446 4.567 4.120 0.001 0.000 0.260 143 V C 1.085 177.202 176.094 0.039 0.000 1.099 143 V CA 1.102 63.427 62.300 0.042 0.000 1.122 143 V CB -1.497 30.338 31.823 0.020 0.000 0.708 143 V HN 1.115 nan 8.190 nan 0.000 0.490 144 G N -1.933 106.899 108.800 0.053 0.000 2.328 144 G HA2 0.434 4.394 3.960 0.001 0.000 0.299 144 G HA3 0.434 4.394 3.960 0.001 0.000 0.299 144 G C -0.548 174.393 174.900 0.067 0.000 1.435 144 G CA -0.357 44.775 45.100 0.052 0.000 0.865 144 G HN 0.917 nan 8.290 nan 0.000 0.601 145 M N 0.074 119.717 119.600 0.072 0.000 2.403 145 M HA -0.118 4.363 4.480 0.001 0.000 0.200 145 M C -1.274 175.113 176.300 0.146 0.000 0.565 145 M CA 1.170 56.524 55.300 0.090 0.000 0.507 145 M CB -0.771 31.873 32.600 0.074 0.000 1.535 145 M HN 0.469 nan 8.290 nan 0.000 0.891 146 P HA -0.238 nan 4.420 nan 0.000 0.214 146 P C 1.146 178.535 177.300 0.149 0.000 1.162 146 P CA 2.185 65.391 63.100 0.178 0.000 0.879 146 P CB -0.312 31.467 31.700 0.131 0.000 0.786 147 E N 0.910 121.173 120.200 0.104 0.000 2.110 147 E HA -0.287 4.064 4.350 0.001 0.000 0.225 147 E C 1.792 178.441 176.600 0.082 0.000 1.063 147 E CA 2.898 59.344 56.400 0.077 0.000 0.906 147 E CB -2.286 27.451 29.700 0.062 0.000 0.795 147 E HN 0.374 nan 8.360 nan 0.000 0.479 148 T N -2.002 112.615 114.554 0.106 0.000 2.904 148 T HA -0.155 4.195 4.350 0.001 0.000 0.267 148 T C 1.990 176.783 174.700 0.155 0.000 1.059 148 T CA 1.105 63.270 62.100 0.109 0.000 1.137 148 T CB -0.692 68.238 68.868 0.104 0.000 0.879 148 T HN 0.253 nan 8.240 nan 0.000 0.467 149 Y N 1.999 122.311 120.300 0.020 0.000 2.165 149 Y HA -0.073 4.477 4.550 0.001 0.000 0.286 149 Y C 2.668 178.532 175.900 -0.059 0.000 1.155 149 Y CA 1.277 59.348 58.100 -0.048 0.000 1.164 149 Y CB -0.758 37.640 38.460 -0.103 0.000 0.978 149 Y HN 0.270 nan 8.280 nan 0.000 0.513 150 Q N -0.366 119.379 119.800 -0.091 0.000 2.050 150 Q HA -0.184 4.157 4.340 0.001 0.000 0.202 150 Q C 2.413 178.355 176.000 -0.097 0.000 0.980 150 Q CA 1.577 57.279 55.803 -0.168 0.000 0.840 150 Q CB -0.334 28.350 28.738 -0.090 0.000 0.898 150 Q HN 0.570 nan 8.270 nan 0.000 0.424 151 A N 0.954 123.756 122.820 -0.029 0.000 1.948 151 A HA -0.249 4.072 4.320 0.001 0.000 0.220 151 A C 2.019 179.594 177.584 -0.015 0.000 1.177 151 A CA 1.731 53.760 52.037 -0.013 0.000 0.636 151 A CB -0.451 18.556 19.000 0.012 0.000 0.815 151 A HN 0.329 nan 8.150 nan 0.000 0.449 152 R N -1.372 119.127 120.500 -0.002 0.000 2.066 152 R HA 0.014 4.355 4.340 0.001 0.000 0.232 152 R C 1.929 178.208 176.300 -0.034 0.000 1.131 152 R CA 1.289 57.394 56.100 0.007 0.000 0.955 152 R CB -0.428 29.919 30.300 0.078 0.000 0.851 152 R HN 0.413 nan 8.270 nan 0.000 0.432 153 L N 0.648 121.824 121.223 -0.077 0.000 2.217 153 L HA -0.111 4.230 4.340 0.001 0.000 0.211 153 L C 2.272 179.156 176.870 0.025 0.000 1.107 153 L CA 1.472 56.287 54.840 -0.041 0.000 0.783 153 L CB -0.166 41.785 42.059 -0.181 0.000 0.919 153 L HN 0.158 nan 8.230 nan 0.000 0.442 154 Q N -1.020 118.764 119.800 -0.028 0.000 2.212 154 Q HA -0.133 4.208 4.340 0.001 0.000 0.199 154 Q C 2.149 178.135 176.000 -0.024 0.000 0.950 154 Q CA 1.007 56.803 55.803 -0.013 0.000 0.863 154 Q CB 0.094 28.813 28.738 -0.032 0.000 0.944 154 Q HN 0.592 nan 8.270 nan 0.000 0.465 155 Q N -0.356 119.416 119.800 -0.046 0.000 2.119 155 Q HA -0.071 4.270 4.340 0.001 0.000 0.201 155 Q C 2.156 178.078 176.000 -0.130 0.000 0.972 155 Q CA 1.297 57.061 55.803 -0.065 0.000 0.847 155 Q CB 0.191 28.898 28.738 -0.051 0.000 0.903 155 Q HN 0.193 nan 8.270 nan 0.000 0.433 156 S N -0.067 115.511 115.700 -0.203 0.000 2.355 156 S HA -0.042 4.429 4.470 0.001 0.000 0.222 156 S C 0.240 174.399 174.600 -0.734 0.000 1.031 156 S CA 0.906 58.812 58.200 -0.490 0.000 0.993 156 S CB 0.071 62.920 63.200 -0.584 0.000 0.859 156 S HN 0.223 nan 8.310 nan 0.000 0.453 157 F N 0.916 120.834 119.950 -0.054 0.000 2.449 157 F HA 0.388 4.916 4.527 0.001 0.000 0.344 157 F C -2.201 173.563 175.800 -0.059 0.000 1.180 157 F CA -2.175 55.790 58.000 -0.057 0.000 1.209 157 F CB 1.118 40.076 39.000 -0.071 0.000 1.440 157 F HN 0.011 nan 8.300 nan 0.000 0.526 158 P HA -0.127 nan 4.420 nan 0.000 0.219 158 P C 1.753 179.067 177.300 0.023 0.000 1.146 158 P CA 1.221 64.330 63.100 0.015 0.000 0.808 158 P CB 0.335 32.029 31.700 -0.010 0.000 0.779 159 G N -1.173 107.653 108.800 0.043 0.000 2.492 159 G HA2 0.038 3.999 3.960 0.001 0.000 0.214 159 G HA3 0.038 3.999 3.960 0.001 0.000 0.214 159 G C 0.589 175.493 174.900 0.007 0.000 1.147 159 G CA -0.023 45.091 45.100 0.023 0.000 0.809 159 G HN 0.206 nan 8.290 nan 0.000 0.533 160 I N 0.768 121.350 120.570 0.020 0.000 2.581 160 I HA 0.151 4.322 4.170 0.001 0.000 0.288 160 I C 0.284 176.356 176.117 -0.076 0.000 1.047 160 I CA -0.346 60.925 61.300 -0.048 0.000 1.374 160 I CB 1.585 39.519 38.000 -0.110 0.000 1.423 160 I HN 0.011 nan 8.210 nan 0.000 0.549 161 E N 5.013 125.137 120.200 -0.127 0.000 2.070 161 E HA 0.251 4.602 4.350 0.001 0.000 0.282 161 E C -1.244 175.193 176.600 -0.271 0.000 1.104 161 E CA -0.409 55.892 56.400 -0.165 0.000 0.876 161 E CB 0.749 30.356 29.700 -0.156 0.000 1.055 161 E HN 0.328 nan 8.360 nan 0.000 0.401 162 V N 4.191 123.969 119.914 -0.226 0.000 2.439 162 V HA 0.291 4.412 4.120 0.001 0.000 0.282 162 V C 0.052 175.970 176.094 -0.292 0.000 1.039 162 V CA -0.353 61.786 62.300 -0.269 0.000 0.913 162 V CB 1.783 33.503 31.823 -0.172 0.000 0.983 162 V HN 0.653 nan 8.190 nan 0.000 0.460 163 T N 3.970 118.296 114.554 -0.380 0.000 2.985 163 T HA 0.369 4.720 4.350 0.001 0.000 0.315 163 T C -0.540 174.076 174.700 -0.139 0.000 1.001 163 T CA -0.395 61.549 62.100 -0.261 0.000 1.016 163 T CB 1.258 69.913 68.868 -0.354 0.000 0.993 163 T HN 0.698 nan 8.240 nan 0.000 0.454 164 V N 0.027 119.899 119.914 -0.071 0.000 2.347 164 V HA 1.006 5.127 4.120 0.001 0.000 0.280 164 V C -0.309 175.848 176.094 0.105 0.000 1.021 164 V CA -0.737 61.562 62.300 -0.001 0.000 0.847 164 V CB 0.508 32.272 31.823 -0.100 0.000 0.990 164 V HN 0.903 nan 8.190 nan 0.000 0.444 165 K N 3.530 124.034 120.400 0.172 0.000 2.422 165 K HA 0.937 5.258 4.320 0.001 0.000 0.251 165 K C -0.058 176.648 176.600 0.178 0.000 0.933 165 K CA -0.451 55.951 56.287 0.192 0.000 0.798 165 K CB 1.873 34.536 32.500 0.272 0.000 1.238 165 K HN 2.097 nan 8.250 nan 0.000 0.428 166 A N 2.186 125.089 122.820 0.138 0.000 2.440 166 A HA 0.508 4.829 4.320 0.001 0.000 0.251 166 A C 0.389 178.031 177.584 0.097 0.000 1.089 166 A CA 0.295 52.399 52.037 0.112 0.000 0.779 166 A CB -0.208 18.843 19.000 0.085 0.000 1.022 166 A HN 0.938 nan 8.150 nan 0.000 0.492 167 K N 0.065 120.517 120.400 0.085 0.000 3.129 167 K HA -0.230 4.091 4.320 0.001 0.000 0.273 167 K C 1.037 177.685 176.600 0.080 0.000 1.123 167 K CA 0.847 57.172 56.287 0.064 0.000 0.800 167 K CB -2.102 30.419 32.500 0.036 0.000 1.238 167 K HN 1.141 nan 8.250 nan 0.000 0.492 168 A N 0.869 123.773 122.820 0.141 0.000 2.067 168 A HA -0.173 4.148 4.320 0.001 0.000 0.219 168 A C 1.753 179.444 177.584 0.178 0.000 1.158 168 A CA 1.874 54.047 52.037 0.227 0.000 0.661 168 A CB -0.244 18.949 19.000 0.321 0.000 0.801 168 A HN 0.552 nan 8.150 nan 0.000 0.452 169 D N 0.387 120.855 120.400 0.114 0.000 2.218 169 D HA 0.027 4.668 4.640 0.001 0.000 0.204 169 D C 1.341 177.664 176.300 0.040 0.000 0.976 169 D CA 1.269 55.316 54.000 0.077 0.000 0.853 169 D CB -0.317 40.515 40.800 0.053 0.000 0.939 169 D HN 0.380 nan 8.370 nan 0.000 0.481 170 A N -1.122 121.708 122.820 0.017 0.000 2.387 170 A HA 0.403 4.724 4.320 0.001 0.000 0.234 170 A C 1.517 179.061 177.584 -0.066 0.000 1.253 170 A CA -0.137 51.890 52.037 -0.018 0.000 0.894 170 A CB -0.113 18.877 19.000 -0.017 0.000 0.963 170 A HN 0.184 nan 8.150 nan 0.000 0.508 171 L N -2.159 119.005 121.223 -0.099 0.000 2.519 171 L HA 0.346 4.687 4.340 0.001 0.000 0.194 171 L C -0.421 176.183 176.870 -0.442 0.000 1.072 171 L CA 1.027 55.681 54.840 -0.310 0.000 0.845 171 L CB 0.092 41.906 42.059 -0.409 0.000 1.138 171 L HN 0.366 nan 8.230 nan 0.000 0.487 172 Y N -0.646 119.603 120.300 -0.085 0.000 2.328 172 Y HA 0.343 4.894 4.550 0.001 0.000 0.336 172 Y C -1.657 174.188 175.900 -0.092 0.000 0.960 172 Y CA -2.347 55.658 58.100 -0.158 0.000 1.134 172 Y CB 0.649 38.916 38.460 -0.321 0.000 1.166 172 Y HN -0.070 nan 8.280 nan 0.000 0.464 173 P HA -0.251 nan 4.420 nan 0.000 0.217 173 P C 1.659 178.999 177.300 0.065 0.000 1.151 173 P CA 1.943 65.071 63.100 0.047 0.000 0.849 173 P CB 0.100 31.823 31.700 0.039 0.000 0.787 174 V N -3.216 116.741 119.914 0.071 0.000 2.407 174 V HA -0.203 3.918 4.120 0.001 0.000 0.248 174 V C 2.099 178.259 176.094 0.111 0.000 1.055 174 V CA 1.950 64.305 62.300 0.093 0.000 1.049 174 V CB -1.854 30.038 31.823 0.115 0.000 0.662 174 V HN -0.036 nan 8.190 nan 0.000 0.455 175 V N 0.131 120.118 119.914 0.122 0.000 2.379 175 V HA -0.185 3.936 4.120 0.001 0.000 0.245 175 V C 2.854 179.006 176.094 0.098 0.000 1.044 175 V CA 2.279 64.659 62.300 0.134 0.000 1.036 175 V CB -0.812 31.116 31.823 0.175 0.000 0.664 175 V HN 0.582 nan 8.190 nan 0.000 0.453 176 S N -0.239 115.508 115.700 0.079 0.000 2.368 176 S HA -0.174 4.297 4.470 0.001 0.000 0.225 176 S C 2.188 176.815 174.600 0.044 0.000 1.030 176 S CA 1.515 59.745 58.200 0.050 0.000 0.999 176 S CB -0.371 62.850 63.200 0.036 0.000 0.844 176 S HN 0.636 nan 8.310 nan 0.000 0.459 177 A N 1.075 123.927 122.820 0.053 0.000 1.933 177 A HA 0.142 4.463 4.320 0.001 0.000 0.218 177 A C 2.321 179.945 177.584 0.066 0.000 1.175 177 A CA 1.737 53.805 52.037 0.051 0.000 0.628 177 A CB -1.045 17.981 19.000 0.044 0.000 0.814 177 A HN 0.562 nan 8.150 nan 0.000 0.444 178 A N -0.876 121.995 122.820 0.084 0.000 1.877 178 A HA -0.104 4.216 4.320 0.001 0.000 0.216 178 A C 2.478 180.093 177.584 0.052 0.000 1.186 178 A CA 2.104 54.201 52.037 0.099 0.000 0.620 178 A CB -1.039 18.039 19.000 0.130 0.000 0.822 178 A HN 0.531 nan 8.150 nan 0.000 0.443 179 S N -0.634 115.088 115.700 0.036 0.000 2.383 179 S HA -0.142 4.329 4.470 0.001 0.000 0.229 179 S C 1.847 176.428 174.600 -0.032 0.000 1.030 179 S CA 1.512 59.712 58.200 -0.000 0.000 1.002 179 S CB -0.528 62.677 63.200 0.009 0.000 0.829 179 S HN 0.456 nan 8.310 nan 0.000 0.467 180 I N 0.867 121.424 120.570 -0.021 0.000 2.252 180 I HA -0.207 3.964 4.170 0.001 0.000 0.245 180 I C 2.488 178.516 176.117 -0.149 0.000 1.102 180 I CA 0.988 62.258 61.300 -0.049 0.000 1.385 180 I CB -0.358 37.645 38.000 0.006 0.000 1.064 180 I HN 0.419 nan 8.210 nan 0.000 0.414 181 C N 0.421 119.632 119.300 -0.149 0.000 2.432 181 C HA -0.152 4.309 4.460 0.001 0.000 0.277 181 C C 3.132 177.943 174.990 -0.300 0.000 1.249 181 C CA 0.698 59.499 59.018 -0.360 0.000 1.725 181 C CB -1.530 26.092 27.740 -0.198 0.000 2.028 181 C HN 0.596 nan 8.230 nan 0.000 0.477 182 A N 1.274 124.006 122.820 -0.148 0.000 1.883 182 A HA -0.129 4.192 4.320 0.001 0.000 0.217 182 A C 2.347 179.848 177.584 -0.138 0.000 1.186 182 A CA 3.231 55.198 52.037 -0.118 0.000 0.624 182 A CB -1.012 17.934 19.000 -0.091 0.000 0.822 182 A HN 0.615 nan 8.150 nan 0.000 0.444 183 K N -0.240 120.081 120.400 -0.131 0.000 2.057 183 K HA 0.013 4.333 4.320 0.001 0.000 0.207 183 K C 2.291 178.801 176.600 -0.151 0.000 1.049 183 K CA 2.042 58.261 56.287 -0.113 0.000 0.931 183 K CB -1.928 30.520 32.500 -0.086 0.000 0.714 183 K HN 1.152 nan 8.250 nan 0.000 0.440 184 V N -1.872 117.897 119.914 -0.241 0.000 2.307 184 V HA 0.020 4.141 4.120 0.001 0.000 0.245 184 V C 2.602 178.529 176.094 -0.279 0.000 1.045 184 V CA 1.867 63.986 62.300 -0.302 0.000 1.024 184 V CB -1.150 30.393 31.823 -0.466 0.000 0.651 184 V HN 0.497 nan 8.190 nan 0.000 0.449 185 A N 0.131 122.762 122.820 -0.314 0.000 2.015 185 A HA -0.109 4.211 4.320 0.001 0.000 0.219 185 A C 2.493 180.009 177.584 -0.113 0.000 1.163 185 A CA 1.706 53.613 52.037 -0.216 0.000 0.646 185 A CB -0.676 18.200 19.000 -0.207 0.000 0.806 185 A HN 0.563 nan 8.150 nan 0.000 0.448 186 R N -0.193 120.241 120.500 -0.109 0.000 2.073 186 R HA -0.105 4.236 4.340 0.001 0.000 0.229 186 R C 1.145 177.408 176.300 -0.062 0.000 1.120 186 R CA 1.589 57.642 56.100 -0.079 0.000 0.967 186 R CB -0.357 29.888 30.300 -0.090 0.000 0.862 186 R HN 0.493 nan 8.270 nan 0.000 0.436 187 D N 0.232 120.594 120.400 -0.064 0.000 2.149 187 D HA -0.157 4.484 4.640 0.001 0.000 0.201 187 D C 1.771 178.062 176.300 -0.014 0.000 0.972 187 D CA 0.984 54.962 54.000 -0.036 0.000 0.835 187 D CB 0.088 40.865 40.800 -0.039 0.000 0.966 187 D HN 0.342 nan 8.370 nan 0.000 0.476 188 Q N 0.156 119.934 119.800 -0.035 0.000 2.230 188 Q HA -0.032 4.309 4.340 0.001 0.000 0.202 188 Q C 1.921 177.939 176.000 0.031 0.000 0.963 188 Q CA 0.948 56.741 55.803 -0.016 0.000 0.866 188 Q CB 0.158 28.863 28.738 -0.055 0.000 0.931 188 Q HN 0.155 nan 8.270 nan 0.000 0.452 189 A N -0.708 122.141 122.820 0.049 0.000 1.930 189 A HA -0.047 4.274 4.320 0.001 0.000 0.215 189 A C 2.067 179.807 177.584 0.260 0.000 1.176 189 A CA 0.858 52.980 52.037 0.142 0.000 0.632 189 A CB -0.259 18.828 19.000 0.146 0.000 0.819 189 A HN 0.254 nan 8.150 nan 0.000 0.445 190 V N 0.322 120.324 119.914 0.147 0.000 2.323 190 V HA -0.157 3.964 4.120 0.001 0.000 0.244 190 V C 3.187 179.426 176.094 0.242 0.000 1.041 190 V CA 2.484 64.868 62.300 0.139 0.000 1.025 190 V CB -0.992 30.831 31.823 -0.001 0.000 0.656 190 V HN 0.676 nan 8.190 nan 0.000 0.451 191 K N 0.483 120.985 120.400 0.171 0.000 2.057 191 K HA -0.086 4.235 4.320 0.001 0.000 0.207 191 K C 1.894 178.577 176.600 0.138 0.000 1.049 191 K CA 1.907 58.280 56.287 0.143 0.000 0.931 191 K CB -0.928 31.610 32.500 0.064 0.000 0.714 191 K HN 0.594 nan 8.250 nan 0.000 0.440 192 K N 0.588 121.061 120.400 0.122 0.000 2.811 192 K HA 0.217 4.538 4.320 0.001 0.000 0.217 192 K C -0.210 176.442 176.600 0.087 0.000 1.115 192 K CA -0.631 55.707 56.287 0.086 0.000 1.179 192 K CB -0.934 31.590 32.500 0.039 0.000 0.994 192 K HN 0.578 nan 8.250 nan 0.000 0.464 193 W N 1.362 122.605 121.300 -0.095 0.000 2.251 193 W HA 0.149 4.809 4.660 0.001 0.000 0.327 193 W C -0.363 176.021 176.519 -0.225 0.000 1.361 193 W CA 0.259 57.449 57.345 -0.258 0.000 1.234 193 W CB 0.725 29.823 29.460 -0.604 0.000 1.212 193 W HN 0.426 nan 8.180 nan 0.000 0.557 194 Q N 6.556 125.898 119.800 -0.764 0.000 2.560 194 Q HA 0.145 4.485 4.340 0.001 0.000 0.238 194 Q C -0.881 174.797 176.000 -0.536 0.000 1.079 194 Q CA -0.680 54.852 55.803 -0.452 0.000 0.866 194 Q CB 0.053 28.598 28.738 -0.322 0.000 1.153 194 Q HN 0.329 nan 8.270 nan 0.000 0.530 195 F N 1.806 121.627 119.950 -0.214 0.000 2.604 195 F HA -0.158 4.370 4.527 0.001 0.000 0.393 195 F C 1.617 177.398 175.800 -0.030 0.000 1.043 195 F CA 0.153 58.154 58.000 0.002 0.000 1.227 195 F CB 0.548 39.625 39.000 0.129 0.000 1.016 195 F HN 0.329 nan 8.300 nan 0.000 0.556 196 V N 1.489 121.492 119.914 0.148 0.000 2.358 196 V HA -0.177 3.944 4.120 0.001 0.000 0.246 196 V C 1.040 177.203 176.094 0.116 0.000 1.047 196 V CA 1.251 63.602 62.300 0.084 0.000 1.035 196 V CB -0.730 31.141 31.823 0.080 0.000 0.658 196 V HN 0.600 nan 8.190 nan 0.000 0.452 197 E N 1.647 121.961 120.200 0.191 0.000 2.392 197 E HA 0.118 4.469 4.350 0.001 0.000 0.264 197 E C -0.251 176.406 176.600 0.095 0.000 1.024 197 E CA -0.299 56.180 56.400 0.131 0.000 0.903 197 E CB 0.346 30.148 29.700 0.170 0.000 0.963 197 E HN 0.298 nan 8.360 nan 0.000 0.432 198 K N 3.131 123.552 120.400 0.034 0.000 2.363 198 K HA 0.257 4.578 4.320 0.001 0.000 0.240 198 K C 0.203 176.804 176.600 0.002 0.000 1.169 198 K CA -0.285 56.012 56.287 0.017 0.000 1.131 198 K CB -0.400 32.102 32.500 0.004 0.000 1.771 198 K HN 0.330 nan 8.250 nan 0.000 0.380 199 L N 0.712 121.933 121.223 -0.004 0.000 2.476 199 L HA -0.008 4.333 4.340 0.001 0.000 0.264 199 L C 2.031 178.890 176.870 -0.018 0.000 1.224 199 L CA 0.165 54.992 54.840 -0.020 0.000 0.821 199 L CB 0.343 42.361 42.059 -0.068 0.000 1.101 199 L HN 0.379 nan 8.230 nan 0.000 0.488 200 Q N 0.139 119.926 119.800 -0.020 0.000 2.178 200 Q HA -0.026 4.315 4.340 0.001 0.000 0.195 200 Q C -0.098 175.886 176.000 -0.027 0.000 0.960 200 Q CA 0.754 56.542 55.803 -0.024 0.000 0.843 200 Q CB 0.262 28.981 28.738 -0.031 0.000 0.927 200 Q HN 0.657 nan 8.270 nan 0.000 0.487 201 D N 0.425 120.801 120.400 -0.041 0.000 2.359 201 D HA 0.165 4.806 4.640 0.001 0.000 0.230 201 D C -0.659 175.677 176.300 0.059 0.000 1.118 201 D CA -0.087 53.896 54.000 -0.029 0.000 0.844 201 D CB 0.580 41.291 40.800 -0.149 0.000 1.059 201 D HN 0.019 nan 8.370 nan 0.000 0.493 202 L N 3.350 124.604 121.223 0.051 0.000 2.934 202 L HA 0.294 4.635 4.340 0.001 0.000 0.233 202 L C 0.280 177.217 176.870 0.111 0.000 1.358 202 L CA -0.502 54.367 54.840 0.048 0.000 1.233 202 L CB -0.430 41.641 42.059 0.020 0.000 1.594 202 L HN 0.410 nan 8.230 nan 0.000 0.439 203 D N -0.079 120.464 120.400 0.238 0.000 2.390 203 D HA 0.096 4.737 4.640 0.001 0.000 0.249 203 D C 0.878 177.354 176.300 0.294 0.000 1.144 203 D CA 0.288 54.458 54.000 0.283 0.000 0.880 203 D CB 1.163 42.222 40.800 0.432 0.000 1.182 203 D HN 0.138 nan 8.370 nan 0.000 0.451 204 T N 1.882 116.460 114.554 0.040 0.000 3.044 204 T HA 0.071 4.421 4.350 0.001 0.000 0.260 204 T C 0.205 174.434 174.700 -0.786 0.000 1.019 204 T CA -0.319 61.570 62.100 -0.350 0.000 0.921 204 T CB 0.217 68.968 68.868 -0.195 0.000 1.053 204 T HN 0.399 nan 8.240 nan 0.000 0.533 205 D N 2.033 122.256 120.400 -0.296 0.000 2.713 205 D HA 0.116 4.756 4.640 0.001 0.000 0.229 205 D C 0.078 176.300 176.300 -0.131 0.000 1.136 205 D CA -0.115 53.758 54.000 -0.211 0.000 1.010 205 D CB 0.069 40.857 40.800 -0.020 0.000 1.084 205 D HN 0.632 nan 8.370 nan 0.000 0.495 206 Y N -0.795 119.400 120.300 -0.175 0.000 2.458 206 Y HA 0.354 4.905 4.550 0.002 0.000 0.256 206 Y C 1.360 177.152 175.900 -0.180 0.000 1.159 206 Y CA -0.511 57.386 58.100 -0.338 0.000 1.261 206 Y CB 0.278 38.174 38.460 -0.939 0.000 1.119 206 Y HN 0.187 nan 8.280 nan 0.000 0.524 207 G N 1.110 109.941 108.800 0.051 0.000 2.552 207 G HA2 -0.400 3.561 3.960 0.001 0.000 0.265 207 G HA3 -0.400 3.561 3.960 0.001 0.000 0.265 207 G C 0.925 175.870 174.900 0.075 0.000 1.234 207 G CA 0.357 45.489 45.100 0.053 0.000 0.944 207 G HN 0.341 nan 8.290 nan 0.000 0.568 208 S N 0.217 115.953 115.700 0.061 0.000 2.453 208 S HA 0.276 4.747 4.470 0.001 0.000 0.231 208 S C 2.305 176.871 174.600 -0.057 0.000 1.005 208 S CA 2.052 60.298 58.200 0.078 0.000 0.949 208 S CB -0.651 62.673 63.200 0.206 0.000 0.774 208 S HN 2.645 nan 8.310 nan 0.000 0.510 209 G N -0.683 108.032 108.800 -0.141 0.000 2.213 209 G HA2 -0.248 3.712 3.960 0.001 0.000 0.236 209 G HA3 -0.248 3.712 3.960 0.001 0.000 0.236 209 G C -0.007 174.656 174.900 -0.395 0.000 0.991 209 G CA 0.099 44.962 45.100 -0.395 0.000 0.629 209 G HN 0.513 nan 8.290 nan 0.000 0.517 210 Y N 1.020 121.235 120.300 -0.141 0.000 2.442 210 Y HA 0.355 4.905 4.550 0.001 0.000 0.330 210 Y C -0.621 175.251 175.900 -0.046 0.000 1.129 210 Y CA -0.956 57.097 58.100 -0.078 0.000 1.365 210 Y CB 0.968 39.399 38.460 -0.047 0.000 1.233 210 Y HN -0.015 nan 8.280 nan 0.000 0.529 211 P HA -0.172 nan 4.420 nan 0.000 0.221 211 P C 1.107 178.460 177.300 0.088 0.000 1.145 211 P CA 2.056 65.210 63.100 0.091 0.000 0.795 211 P CB 0.124 31.904 31.700 0.133 0.000 0.775 212 N N -0.696 118.066 118.700 0.103 0.000 2.376 212 N HA -0.082 4.658 4.740 0.001 0.000 0.177 212 N C 0.889 176.434 175.510 0.058 0.000 1.024 212 N CA 0.331 53.421 53.050 0.066 0.000 0.893 212 N CB -0.781 37.733 38.487 0.045 0.000 0.980 212 N HN 0.129 nan 8.380 nan 0.000 0.439 213 D N 0.264 120.708 120.400 0.074 0.000 2.525 213 D HA 0.008 4.649 4.640 0.001 0.000 0.235 213 D C -1.435 174.901 176.300 0.060 0.000 1.137 213 D CA -1.419 52.619 54.000 0.063 0.000 0.868 213 D CB 1.429 42.275 40.800 0.077 0.000 1.180 213 D HN 0.158 nan 8.370 nan 0.000 0.465 214 P HA -0.043 nan 4.420 nan 0.000 0.218 214 P C 1.062 178.412 177.300 0.083 0.000 1.152 214 P CA 1.087 64.224 63.100 0.061 0.000 0.826 214 P CB 0.363 32.091 31.700 0.048 0.000 0.790 215 K N -0.682 119.769 120.400 0.085 0.000 2.026 215 K HA -0.067 4.254 4.320 0.001 0.000 0.208 215 K C 2.078 178.779 176.600 0.168 0.000 1.048 215 K CA 1.813 58.169 56.287 0.116 0.000 0.929 215 K CB -0.931 31.619 32.500 0.082 0.000 0.713 215 K HN 0.100 nan 8.250 nan 0.000 0.439 216 T N 1.500 116.125 114.554 0.118 0.000 2.652 216 T HA -0.159 4.192 4.350 0.001 0.000 0.267 216 T C 1.714 176.503 174.700 0.148 0.000 1.039 216 T CA 1.439 63.599 62.100 0.100 0.000 1.153 216 T CB -0.131 68.739 68.868 0.003 0.000 0.863 216 T HN 0.224 nan 8.240 nan 0.000 0.428 217 K N 1.000 121.470 120.400 0.116 0.000 2.063 217 K HA -0.034 4.286 4.320 0.001 0.000 0.208 217 K C 2.643 179.335 176.600 0.153 0.000 1.048 217 K CA 1.316 57.672 56.287 0.114 0.000 0.928 217 K CB -0.297 32.255 32.500 0.087 0.000 0.713 217 K HN 0.305 nan 8.250 nan 0.000 0.442 218 A N 0.420 123.343 122.820 0.171 0.000 1.872 218 A HA -0.176 4.145 4.320 0.001 0.000 0.214 218 A C 1.937 179.674 177.584 0.255 0.000 1.187 218 A CA 1.139 53.283 52.037 0.179 0.000 0.614 218 A CB -0.938 18.155 19.000 0.155 0.000 0.826 218 A HN 0.581 nan 8.150 nan 0.000 0.442 219 W N 0.711 122.093 121.300 0.137 0.000 2.338 219 W HA -0.195 4.466 4.660 0.001 0.000 0.304 219 W C 1.807 178.473 176.519 0.246 0.000 1.212 219 W CA 2.039 59.506 57.345 0.203 0.000 1.264 219 W CB -0.241 29.307 29.460 0.146 0.000 1.142 219 W HN 0.273 nan 8.180 nan 0.000 0.512 220 L N 0.607 122.084 121.223 0.424 0.000 1.970 220 L HA -0.274 4.067 4.340 0.001 0.000 0.212 220 L C 2.556 179.606 176.870 0.300 0.000 1.071 220 L CA 1.880 56.892 54.840 0.287 0.000 0.751 220 L CB -0.950 41.192 42.059 0.138 0.000 0.889 220 L HN -0.111 nan 8.230 nan 0.000 0.432 221 K N -0.656 119.870 120.400 0.211 0.000 2.281 221 K HA -0.190 4.131 4.320 0.001 0.000 0.203 221 K C 1.998 178.638 176.600 0.066 0.000 1.046 221 K CA 0.895 57.267 56.287 0.141 0.000 0.938 221 K CB -0.034 32.530 32.500 0.107 0.000 0.737 221 K HN 0.306 nan 8.250 nan 0.000 0.458 222 E N 0.328 120.553 120.200 0.041 0.000 2.140 222 E HA -0.057 4.294 4.350 0.001 0.000 0.191 222 E C 0.261 176.707 176.600 -0.256 0.000 0.973 222 E CA 0.818 57.161 56.400 -0.095 0.000 0.829 222 E CB 0.260 29.907 29.700 -0.090 0.000 0.781 222 E HN 0.364 nan 8.360 nan 0.000 0.466 223 H N -0.373 118.531 119.070 -0.276 0.000 2.638 223 H HA 0.211 4.768 4.556 0.001 0.000 0.293 223 H C -0.685 174.590 175.328 -0.089 0.000 1.316 223 H CA -0.247 55.611 56.048 -0.316 0.000 1.099 223 H CB 0.086 29.369 29.762 -0.797 0.000 1.515 223 H HN -0.186 nan 8.280 nan 0.000 0.505 224 V N 0.915 120.808 119.914 -0.036 0.000 2.407 224 V HA 0.207 4.328 4.120 0.001 0.000 0.278 224 V C 0.359 176.376 176.094 -0.128 0.000 1.037 224 V CA -0.957 61.238 62.300 -0.175 0.000 0.900 224 V CB 1.549 33.260 31.823 -0.187 0.000 0.983 224 V HN 0.374 nan 8.190 nan 0.000 0.459 225 E N 8.264 128.393 120.200 -0.120 0.000 2.133 225 E HA 0.433 4.784 4.350 0.001 0.000 0.274 225 E C -1.864 174.714 176.600 -0.037 0.000 0.930 225 E CA -2.354 54.038 56.400 -0.014 0.000 0.770 225 E CB 1.967 31.735 29.700 0.113 0.000 1.104 225 E HN 0.318 nan 8.360 nan 0.000 0.403 226 P HA -0.174 nan 4.420 nan 0.000 0.218 226 P C 0.797 178.048 177.300 -0.081 0.000 1.146 226 P CA 0.831 63.896 63.100 -0.059 0.000 0.813 226 P CB 0.360 32.030 31.700 -0.050 0.000 0.778 227 V N -1.863 117.990 119.914 -0.101 0.000 2.490 227 V HA 0.016 4.137 4.120 0.001 0.000 0.238 227 V C 2.240 178.134 176.094 -0.333 0.000 1.056 227 V CA 1.185 63.311 62.300 -0.289 0.000 1.075 227 V CB -1.231 30.306 31.823 -0.475 0.000 0.746 227 V HN -0.107 nan 8.190 nan 0.000 0.479 228 F N 0.736 120.712 119.950 0.044 0.000 2.615 228 F HA 0.418 4.946 4.527 0.002 0.000 0.297 228 F C 1.996 177.911 175.800 0.192 0.000 1.124 228 F CA 1.020 59.081 58.000 0.102 0.000 1.451 228 F CB -0.170 38.899 39.000 0.116 0.000 1.103 228 F HN 0.323 nan 8.300 nan 0.000 0.569 229 G N 0.484 109.408 108.800 0.207 0.000 5.045 229 G HA2 -0.289 3.671 3.960 0.001 0.000 0.229 229 G HA3 -0.289 3.671 3.960 0.001 0.000 0.229 229 G C 0.002 174.751 174.900 -0.252 0.000 1.440 229 G CA 0.222 45.331 45.100 0.014 0.000 0.936 229 G HN 0.157 nan 8.290 nan 0.000 0.690 230 F N 2.270 122.469 119.950 0.416 0.000 2.686 230 F HA 0.656 5.184 4.527 0.001 0.000 0.311 230 F C -2.065 173.982 175.800 0.413 0.000 1.128 230 F CA -1.234 56.911 58.000 0.241 0.000 0.946 230 F CB 1.633 40.566 39.000 -0.113 0.000 1.336 230 F HN 0.204 nan 8.300 nan 0.000 0.457 231 P HA 0.108 nan 4.420 nan 0.000 0.272 231 P C -0.093 177.568 177.300 0.603 0.000 1.240 231 P CA -0.091 63.359 63.100 0.582 0.000 0.791 231 P CB 0.819 32.945 31.700 0.709 0.000 0.978 232 Q N -0.183 119.935 119.800 0.530 0.000 2.234 232 Q HA -0.175 4.166 4.340 0.001 0.000 0.206 232 Q C 1.836 178.040 176.000 0.340 0.000 0.980 232 Q CA 1.235 57.309 55.803 0.450 0.000 0.869 232 Q CB -0.502 28.449 28.738 0.354 0.000 0.912 232 Q HN 0.511 nan 8.270 nan 0.000 0.436 233 F N 0.775 120.785 119.950 0.100 0.000 2.236 233 F HA -0.169 4.359 4.527 0.002 0.000 0.302 233 F C 0.514 176.029 175.800 -0.474 0.000 1.073 233 F CA 0.201 57.952 58.000 -0.415 0.000 1.336 233 F CB 0.399 39.032 39.000 -0.613 0.000 1.040 233 F HN -0.219 nan 8.300 nan 0.000 0.507 234 V N 2.174 121.942 119.914 -0.244 0.000 2.498 234 V HA 0.158 4.279 4.120 0.001 0.000 0.279 234 V C 0.157 175.998 176.094 -0.421 0.000 1.048 234 V CA -0.634 61.357 62.300 -0.516 0.000 0.967 234 V CB 1.310 32.766 31.823 -0.612 0.000 0.988 234 V HN 0.018 nan 8.190 nan 0.000 0.473 235 R N 3.767 123.927 120.500 -0.567 0.000 2.429 235 R HA 0.218 4.559 4.340 0.001 0.000 0.302 235 R C 0.436 176.658 176.300 -0.129 0.000 1.268 235 R CA -0.080 55.776 56.100 -0.408 0.000 1.090 235 R CB -0.098 29.641 30.300 -0.934 0.000 1.102 235 R HN 0.669 nan 8.270 nan 0.000 0.522 236 F N 0.602 120.566 119.950 0.022 0.000 2.250 236 F HA -0.281 4.247 4.527 0.001 0.000 0.301 236 F C 2.582 178.482 175.800 0.167 0.000 1.077 236 F CA 1.750 59.834 58.000 0.140 0.000 1.348 236 F CB 0.002 39.095 39.000 0.156 0.000 1.040 236 F HN 0.462 nan 8.300 nan 0.000 0.509 237 S N -1.530 114.379 115.700 0.347 0.000 2.423 237 S HA -0.179 4.292 4.470 0.001 0.000 0.231 237 S C 0.843 175.649 174.600 0.343 0.000 1.014 237 S CA -0.036 58.352 58.200 0.312 0.000 0.965 237 S CB -0.765 62.618 63.200 0.304 0.000 0.785 237 S HN 0.315 nan 8.310 nan 0.000 0.495 238 W N 2.358 123.649 121.300 -0.015 0.000 2.210 238 W HA 0.213 4.874 4.660 0.002 0.000 0.330 238 W C 1.369 177.880 176.519 -0.014 0.000 1.334 238 W CA -1.058 56.260 57.345 -0.045 0.000 1.227 238 W CB 0.504 29.900 29.460 -0.106 0.000 1.178 238 W HN 0.212 nan 8.180 nan 0.000 0.560 239 R N 0.753 121.299 120.500 0.077 0.000 2.115 239 R HA -0.109 4.232 4.340 0.001 0.000 0.230 239 R C 2.325 178.682 176.300 0.094 0.000 1.111 239 R CA 1.842 57.976 56.100 0.057 0.000 0.976 239 R CB -1.183 29.108 30.300 -0.016 0.000 0.870 239 R HN 0.631 nan 8.270 nan 0.000 0.445 240 T N -1.403 113.222 114.554 0.118 0.000 2.788 240 T HA -0.050 4.301 4.350 0.001 0.000 0.268 240 T C 2.019 176.786 174.700 0.112 0.000 1.044 240 T CA 1.285 63.451 62.100 0.111 0.000 1.139 240 T CB -0.168 68.773 68.868 0.120 0.000 0.867 240 T HN 0.180 nan 8.240 nan 0.000 0.454 241 A N 1.220 124.108 122.820 0.114 0.000 1.874 241 A HA 0.034 4.355 4.320 0.001 0.000 0.214 241 A C 2.447 180.183 177.584 0.253 0.000 1.189 241 A CA 1.491 53.593 52.037 0.109 0.000 0.615 241 A CB -0.971 17.988 19.000 -0.068 0.000 0.830 241 A HN 0.450 nan 8.150 nan 0.000 0.443 242 Q N -0.189 119.735 119.800 0.207 0.000 2.135 242 Q HA -0.126 4.215 4.340 0.001 0.000 0.204 242 Q C 2.055 178.148 176.000 0.155 0.000 0.981 242 Q CA 2.373 58.294 55.803 0.196 0.000 0.856 242 Q CB -0.858 27.977 28.738 0.162 0.000 0.902 242 Q HN 0.636 nan 8.270 nan 0.000 0.425 243 T N 0.144 114.777 114.554 0.131 0.000 2.643 243 T HA -0.113 4.238 4.350 0.001 0.000 0.264 243 T C 1.731 176.497 174.700 0.110 0.000 1.045 243 T CA 1.483 63.644 62.100 0.102 0.000 1.155 243 T CB -0.307 68.611 68.868 0.083 0.000 0.863 243 T HN 0.258 nan 8.240 nan 0.000 0.420 244 I N 0.636 121.296 120.570 0.150 0.000 2.194 244 I HA -0.186 3.985 4.170 0.001 0.000 0.246 244 I C 2.270 178.443 176.117 0.093 0.000 1.093 244 I CA 1.199 62.592 61.300 0.156 0.000 1.355 244 I CB -0.372 37.800 38.000 0.287 0.000 1.046 244 I HN 0.181 nan 8.210 nan 0.000 0.413 245 L N 0.173 121.463 121.223 0.111 0.000 2.046 245 L HA -0.238 4.103 4.340 0.001 0.000 0.208 245 L C 2.401 179.300 176.870 0.049 0.000 1.077 245 L CA 1.626 56.492 54.840 0.043 0.000 0.747 245 L CB -0.456 41.688 42.059 0.142 0.000 0.896 245 L HN 0.206 nan 8.230 nan 0.000 0.432 246 E N -0.399 119.846 120.200 0.074 0.000 2.268 246 E HA -0.191 4.160 4.350 0.001 0.000 0.195 246 E C 2.338 178.960 176.600 0.037 0.000 0.995 246 E CA 1.253 57.688 56.400 0.058 0.000 0.836 246 E CB -0.015 29.724 29.700 0.065 0.000 0.763 246 E HN 0.510 nan 8.360 nan 0.000 0.491 247 K N 0.975 121.396 120.400 0.035 0.000 2.121 247 K HA 0.031 4.352 4.320 0.001 0.000 0.203 247 K C 1.712 178.316 176.600 0.006 0.000 1.041 247 K CA 1.063 57.364 56.287 0.024 0.000 0.969 247 K CB -0.327 32.193 32.500 0.033 0.000 0.799 247 K HN 0.028 nan 8.250 nan 0.000 0.456 248 E N -0.470 119.726 120.200 -0.007 0.000 2.415 248 E HA 0.316 4.667 4.350 0.001 0.000 0.197 248 E C 0.316 176.885 176.600 -0.051 0.000 1.007 248 E CA 0.272 56.654 56.400 -0.030 0.000 0.890 248 E CB 1.009 30.687 29.700 -0.036 0.000 0.891 248 E HN 0.555 nan 8.360 nan 0.000 0.496 249 A N 1.125 123.912 122.820 -0.056 0.000 2.325 249 A HA 0.404 4.725 4.320 0.001 0.000 0.333 249 A C -0.540 177.022 177.584 -0.036 0.000 1.155 249 A CA -0.643 51.358 52.037 -0.061 0.000 0.814 249 A CB 0.856 19.805 19.000 -0.084 0.000 1.206 249 A HN -0.081 nan 8.150 nan 0.000 0.482 250 E N 1.457 121.628 120.200 -0.048 0.000 2.442 250 E HA 0.102 4.452 4.350 0.001 0.000 0.262 250 E C -0.457 176.119 176.600 -0.040 0.000 1.004 250 E CA 0.551 56.921 56.400 -0.049 0.000 0.928 250 E CB 0.345 30.002 29.700 -0.071 0.000 0.937 250 E HN 0.528 nan 8.360 nan 0.000 0.446 251 D N 1.411 121.792 120.400 -0.032 0.000 2.424 251 D HA 0.081 4.722 4.640 0.001 0.000 0.244 251 D C -0.659 175.606 176.300 -0.058 0.000 1.134 251 D CA 0.086 54.075 54.000 -0.020 0.000 0.881 251 D CB 1.323 42.116 40.800 -0.012 0.000 1.191 251 D HN 0.052 nan 8.370 nan 0.000 0.445 252 V N 3.556 123.441 119.914 -0.049 0.000 2.531 252 V HA 0.337 4.458 4.120 0.001 0.000 0.301 252 V C -0.821 175.168 176.094 -0.176 0.000 1.034 252 V CA -0.688 61.512 62.300 -0.167 0.000 0.865 252 V CB 1.472 33.166 31.823 -0.215 0.000 0.995 252 V HN 0.309 nan 8.190 nan 0.000 0.424 253 I N 7.319 127.732 120.570 -0.261 0.000 2.328 253 I HA 0.424 4.595 4.170 0.001 0.000 0.287 253 I C -0.501 175.475 176.117 -0.235 0.000 1.012 253 I CA 0.062 61.275 61.300 -0.145 0.000 1.195 253 I CB 1.072 39.032 38.000 -0.068 0.000 1.350 253 I HN 0.547 nan 8.210 nan 0.000 0.464 254 W N 2.999 124.296 121.300 -0.005 0.000 2.359 254 W HA 0.520 5.181 4.660 0.001 0.000 0.344 254 W C 1.536 178.054 176.519 -0.002 0.000 1.170 254 W CA -0.393 56.949 57.345 -0.004 0.000 1.296 254 W CB 0.485 29.945 29.460 0.000 0.000 1.197 254 W HN 0.608 nan 8.180 nan 0.000 0.618 255 E N 0.750 121.096 120.200 0.243 0.000 2.401 255 E HA -0.181 4.170 4.350 0.001 0.000 0.199 255 E C 0.819 177.490 176.600 0.119 0.000 1.023 255 E CA 1.736 58.218 56.400 0.136 0.000 0.859 255 E CB -0.610 29.155 29.700 0.108 0.000 0.780 255 E HN 0.556 nan 8.360 nan 0.000 0.523 256 D N -1.161 119.328 120.400 0.149 0.000 2.440 256 D HA 0.145 4.786 4.640 0.001 0.000 0.216 256 D C 0.100 176.456 176.300 0.092 0.000 1.150 256 D CA -0.087 53.968 54.000 0.090 0.000 0.832 256 D CB 0.003 40.834 40.800 0.051 0.000 0.992 256 D HN 0.129 nan 8.370 nan 0.000 0.502 257 S N 0.506 116.288 115.700 0.136 0.000 2.600 257 S HA 0.500 4.971 4.470 0.001 0.000 0.265 257 S C 0.693 175.339 174.600 0.076 0.000 1.325 257 S CA -0.339 57.936 58.200 0.125 0.000 1.002 257 S CB 1.211 64.511 63.200 0.167 0.000 0.921 257 S HN 0.495 nan 8.310 nan 0.000 0.554 285 H N 1.701 120.905 119.070 0.223 0.000 2.551 285 H HA 0.434 4.991 4.556 0.001 0.000 0.358 285 H C 1.736 177.143 175.328 0.130 0.000 1.151 285 H CA 0.737 56.884 56.048 0.164 0.000 1.374 285 H CB 1.224 31.078 29.762 0.152 0.000 1.473 285 H HN 0.875 nan 8.280 nan 0.000 0.574 286 R N 3.371 123.462 120.500 -0.681 0.000 2.096 286 R HA -0.245 4.096 4.340 0.001 0.000 0.240 286 R C 2.077 178.238 176.300 -0.232 0.000 1.139 286 R CA 2.161 58.004 56.100 -0.429 0.000 0.952 286 R CB -1.967 28.041 30.300 -0.487 0.000 0.854 286 R HN 0.853 nan 8.270 nan 0.000 0.436 287 Y N 0.463 120.558 120.300 -0.341 0.000 2.114 287 Y HA -0.252 4.299 4.550 0.001 0.000 0.282 287 Y C 2.105 177.877 175.900 -0.213 0.000 1.165 287 Y CA 2.501 60.455 58.100 -0.244 0.000 1.148 287 Y CB -0.353 37.927 38.460 -0.300 0.000 0.972 287 Y HN 0.272 nan 8.280 nan 0.000 0.504 288 F N -0.726 119.320 119.950 0.160 0.000 2.234 288 F HA -0.092 4.436 4.527 0.001 0.000 0.296 288 F C 2.176 177.957 175.800 -0.032 0.000 1.089 288 F CA 0.919 58.949 58.000 0.049 0.000 1.343 288 F CB -1.034 38.051 39.000 0.142 0.000 1.040 288 F HN 0.015 nan 8.300 nan 0.000 0.498 289 L N -0.102 121.197 121.223 0.127 0.000 2.083 289 L HA -0.204 4.137 4.340 0.001 0.000 0.209 289 L C 2.320 179.180 176.870 -0.016 0.000 1.083 289 L CA 1.472 56.339 54.840 0.045 0.000 0.752 289 L CB -0.541 41.527 42.059 0.015 0.000 0.899 289 L HN 0.156 nan 8.230 nan 0.000 0.433 290 E N -0.289 119.869 120.200 -0.071 0.000 2.072 290 E HA -0.179 4.171 4.350 0.001 0.000 0.191 290 E C 2.099 178.637 176.600 -0.102 0.000 0.985 290 E CA 0.888 57.230 56.400 -0.096 0.000 0.801 290 E CB 0.060 29.679 29.700 -0.136 0.000 0.750 290 E HN 0.384 nan 8.360 nan 0.000 0.452 291 R N -0.578 119.839 120.500 -0.139 0.000 2.310 291 R HA 0.089 4.430 4.340 0.001 0.000 0.202 291 R C 0.878 177.157 176.300 -0.035 0.000 0.933 291 R CA 0.482 56.511 56.100 -0.117 0.000 1.054 291 R CB 0.545 30.719 30.300 -0.211 0.000 0.985 291 R HN 0.201 nan 8.270 nan 0.000 0.489 292 G N 1.377 110.173 108.800 -0.007 0.000 2.221 292 G HA2 -0.282 3.679 3.960 0.001 0.000 0.265 292 G HA3 -0.282 3.679 3.960 0.001 0.000 0.265 292 G C -0.151 174.767 174.900 0.030 0.000 1.041 292 G CA -0.087 45.020 45.100 0.011 0.000 0.807 292 G HN 0.183 nan 8.290 nan 0.000 0.502 293 L N -0.259 121.010 121.223 0.076 0.000 2.289 293 L HA 0.710 5.051 4.340 0.001 0.000 0.285 293 L C 0.330 177.216 176.870 0.026 0.000 1.049 293 L CA -0.545 54.342 54.840 0.079 0.000 0.804 293 L CB 1.413 43.593 42.059 0.201 0.000 1.195 293 L HN 0.286 nan 8.230 nan 0.000 0.428 294 E N 0.712 120.888 120.200 -0.041 0.000 2.367 294 E HA 0.335 4.686 4.350 0.001 0.000 0.273 294 E C -1.033 175.499 176.600 -0.113 0.000 0.903 294 E CA -0.760 55.595 56.400 -0.074 0.000 0.764 294 E CB 1.959 31.639 29.700 -0.034 0.000 1.252 294 E HN 0.537 nan 8.360 nan 0.000 0.446 295 S N 0.603 116.224 115.700 -0.131 0.000 2.549 295 S HA 0.526 4.997 4.470 0.001 0.000 0.279 295 S C 0.189 174.747 174.600 -0.069 0.000 1.321 295 S CA -0.838 57.292 58.200 -0.116 0.000 1.054 295 S CB 0.923 64.055 63.200 -0.115 0.000 0.899 295 S HN 0.608 nan 8.310 nan 0.000 0.497 296 A N 2.922 125.708 122.820 -0.057 0.000 2.409 296 A HA 0.532 4.853 4.320 0.001 0.000 0.262 296 A C 1.299 178.863 177.584 -0.033 0.000 1.113 296 A CA -0.081 51.933 52.037 -0.038 0.000 0.790 296 A CB 0.045 19.026 19.000 -0.032 0.000 1.046 296 A HN 1.212 nan 8.150 nan 0.000 0.496 297 T N -1.312 113.226 114.554 -0.026 0.000 2.964 297 T HA 0.266 4.617 4.350 0.001 0.000 0.249 297 T C 0.773 175.462 174.700 -0.018 0.000 1.000 297 T CA 0.704 62.791 62.100 -0.022 0.000 0.992 297 T CB -0.406 68.450 68.868 -0.020 0.000 1.087 297 T HN 1.115 nan 8.240 nan 0.000 0.489 298 S N 0.285 115.975 115.700 -0.018 0.000 2.677 298 S HA 0.897 5.368 4.470 0.001 0.000 0.304 298 S C -1.101 173.490 174.600 -0.015 0.000 1.108 298 S CA -0.762 57.428 58.200 -0.015 0.000 0.944 298 S CB 2.273 65.464 63.200 -0.015 0.000 1.127 298 S HN 0.331 nan 8.310 nan 0.000 0.511 299 L N 0.000 121.215 121.223 -0.014 0.000 2.949 299 L HA 0.000 4.341 4.340 0.001 0.000 0.249 299 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 299 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502