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 1qr1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.776 3.960 -0.306 0.000 0.244 1 G C 0.000 174.788 174.900 -0.187 0.000 0.946 1 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 2 S N 0.230 115.770 115.700 -0.266 0.000 2.592 2 S HA 0.696 4.982 4.470 -0.306 0.000 0.271 2 S C -0.381 173.897 174.600 -0.537 0.000 1.326 2 S CA -0.381 57.679 58.200 -0.233 0.000 1.024 2 S CB 0.431 63.558 63.200 -0.122 0.000 0.921 2 S HN 0.523 nan 8.310 nan 0.000 0.527 3 H N -0.029 119.047 119.070 0.009 0.000 3.008 3 H HA 0.592 4.962 4.556 -0.310 0.000 0.354 3 H C -0.761 174.566 175.328 -0.002 0.000 1.252 3 H CA -0.668 55.366 56.048 -0.023 0.000 1.117 3 H CB 1.809 31.492 29.762 -0.131 0.000 1.857 3 H HN 0.688 nan 8.280 nan 0.000 0.547 4 S N 0.887 116.693 115.700 0.178 0.000 2.570 4 S HA 0.604 4.890 4.470 -0.306 0.000 0.270 4 S C -0.914 173.804 174.600 0.197 0.000 1.149 4 S CA -0.971 57.333 58.200 0.173 0.000 0.837 4 S CB 2.746 66.072 63.200 0.209 0.000 1.124 4 S HN 0.600 nan 8.310 nan 0.000 0.465 5 M N 1.973 121.697 119.600 0.207 0.000 2.259 5 M HA 0.628 4.924 4.480 -0.306 0.000 0.304 5 M C -1.553 174.880 176.300 0.223 0.000 1.019 5 M CA -0.322 55.118 55.300 0.234 0.000 0.922 5 M CB 1.590 34.336 32.600 0.244 0.000 1.600 5 M HN 0.894 nan 8.290 nan 0.000 0.433 6 R N 3.261 123.868 120.500 0.179 0.000 2.673 6 R HA 0.517 4.673 4.340 -0.306 0.000 0.281 6 R C -2.044 174.123 176.300 -0.222 0.000 0.991 6 R CA -0.730 55.402 56.100 0.053 0.000 0.896 6 R CB 2.148 32.514 30.300 0.111 0.000 1.201 6 R HN 0.590 nan 8.270 nan 0.000 0.457 7 Y N 1.501 121.616 120.300 -0.309 0.000 2.352 7 Y HA 0.471 4.841 4.550 -0.299 0.000 0.339 7 Y C -0.605 174.778 175.900 -0.863 0.000 0.992 7 Y CA -0.651 57.144 58.100 -0.508 0.000 1.100 7 Y CB 1.348 39.439 38.460 -0.615 0.000 1.192 7 Y HN 0.389 nan 8.280 nan 0.000 0.458 8 F N 3.671 123.376 119.950 -0.409 0.000 2.493 8 F HA 0.574 5.023 4.527 -0.131 0.000 0.329 8 F C -1.145 174.275 175.800 -0.632 0.000 1.126 8 F CA -1.161 56.638 58.000 -0.335 0.000 0.937 8 F CB 1.048 39.965 39.000 -0.138 0.000 1.146 8 F HN 0.205 nan 8.300 nan 0.000 0.442 9 F N 0.987 120.942 119.950 0.009 0.000 2.507 9 F HA 0.583 4.935 4.527 -0.290 0.000 0.328 9 F C -0.059 175.608 175.800 -0.222 0.000 1.136 9 F CA -0.799 57.084 58.000 -0.193 0.000 0.930 9 F CB 2.237 41.156 39.000 -0.136 0.000 1.166 9 F HN 0.244 nan 8.300 nan 0.000 0.436 10 T N 1.570 116.022 114.554 -0.170 0.000 2.824 10 T HA 0.488 4.655 4.350 -0.306 0.000 0.282 10 T C -0.840 173.811 174.700 -0.083 0.000 0.993 10 T CA -0.784 61.260 62.100 -0.093 0.000 0.967 10 T CB 1.698 70.523 68.868 -0.072 0.000 0.960 10 T HN 0.489 nan 8.240 nan 0.000 0.441 11 S N 2.403 118.146 115.700 0.071 0.000 2.561 11 S HA 0.718 5.004 4.470 -0.306 0.000 0.303 11 S C -1.044 173.658 174.600 0.170 0.000 1.110 11 S CA -0.532 57.798 58.200 0.216 0.000 1.034 11 S CB 0.595 64.002 63.200 0.345 0.000 1.010 11 S HN 0.489 nan 8.310 nan 0.000 0.482 12 V N 4.664 124.670 119.914 0.153 0.000 2.525 12 V HA 0.512 4.448 4.120 -0.306 0.000 0.299 12 V C 0.122 176.290 176.094 0.123 0.000 1.034 12 V CA -0.929 61.442 62.300 0.118 0.000 0.863 12 V CB 1.770 33.632 31.823 0.065 0.000 0.999 12 V HN 0.974 nan 8.190 nan 0.000 0.423 13 S N 4.859 120.640 115.700 0.135 0.000 2.580 13 S HA 0.586 4.873 4.470 -0.306 0.000 0.274 13 S C -0.046 174.605 174.600 0.085 0.000 1.329 13 S CA -0.701 57.573 58.200 0.124 0.000 1.036 13 S CB 0.822 64.117 63.200 0.158 0.000 0.919 13 S HN 0.717 nan 8.310 nan 0.000 0.515 14 R N 1.592 122.135 120.500 0.072 0.000 2.585 14 R HA 0.297 4.454 4.340 -0.306 0.000 0.278 14 R C -3.036 173.292 176.300 0.047 0.000 1.663 14 R CA -1.654 54.476 56.100 0.050 0.000 1.592 14 R CB 0.878 31.203 30.300 0.042 0.000 1.200 14 R HN 0.465 nan 8.270 nan 0.000 0.611 15 P HA -0.032 nan 4.420 nan 0.000 0.258 15 P C 0.859 178.178 177.300 0.033 0.000 1.187 15 P CA 1.176 64.304 63.100 0.046 0.000 0.767 15 P CB 0.721 32.453 31.700 0.053 0.000 0.770 16 G N 3.732 112.550 108.800 0.030 0.000 2.217 16 G HA2 -0.285 3.491 3.960 -0.306 0.000 0.246 16 G HA3 -0.285 3.491 3.960 -0.306 0.000 0.246 16 G C 0.638 175.550 174.900 0.020 0.000 0.990 16 G CA -0.357 44.757 45.100 0.023 0.000 0.627 16 G HN 0.569 nan 8.290 nan 0.000 0.522 17 R N 0.632 121.146 120.500 0.023 0.000 2.696 17 R HA 0.509 4.665 4.340 -0.306 0.000 0.355 17 R C 1.184 177.499 176.300 0.025 0.000 1.138 17 R CA 0.299 56.411 56.100 0.020 0.000 1.059 17 R CB 0.442 30.753 30.300 0.018 0.000 1.380 17 R HN 1.502 nan 8.270 nan 0.000 0.578 18 G N 1.453 110.269 108.800 0.027 0.000 2.681 18 G HA2 -0.243 3.534 3.960 -0.306 0.000 0.220 18 G HA3 -0.243 3.534 3.960 -0.306 0.000 0.220 18 G C -0.559 174.366 174.900 0.041 0.000 1.353 18 G CA -0.853 44.266 45.100 0.031 0.000 0.872 18 G HN 0.221 nan 8.290 nan 0.000 0.557 19 E N 1.661 121.888 120.200 0.046 0.000 2.458 19 E HA 0.244 4.410 4.350 -0.306 0.000 0.264 19 E C -1.603 175.043 176.600 0.077 0.000 1.097 19 E CA -0.431 56.005 56.400 0.061 0.000 0.973 19 E CB -0.013 29.726 29.700 0.065 0.000 0.963 19 E HN 0.491 nan 8.360 nan 0.000 0.451 20 P HA 0.141 nan 4.420 nan 0.000 0.274 20 P C -0.257 177.132 177.300 0.148 0.000 1.231 20 P CA -0.356 62.816 63.100 0.121 0.000 0.790 20 P CB 0.636 32.422 31.700 0.144 0.000 0.951 21 R N 1.934 122.516 120.500 0.136 0.000 2.389 21 R HA 0.409 4.565 4.340 -0.306 0.000 0.295 21 R C -1.223 175.213 176.300 0.226 0.000 1.075 21 R CA -0.096 56.086 56.100 0.137 0.000 1.005 21 R CB -0.322 30.019 30.300 0.069 0.000 0.987 21 R HN 0.421 nan 8.270 nan 0.000 0.452 22 F N 6.475 126.480 119.950 0.093 0.000 2.518 22 F HA 0.545 4.896 4.527 -0.293 0.000 0.323 22 F C -1.392 174.493 175.800 0.142 0.000 1.129 22 F CA -1.006 57.080 58.000 0.143 0.000 0.920 22 F CB 1.125 40.260 39.000 0.225 0.000 1.160 22 F HN 0.293 nan 8.300 nan 0.000 0.440 23 I N 5.341 125.580 120.570 -0.551 0.000 2.533 23 I HA 0.689 4.675 4.170 -0.306 0.000 0.290 23 I C -0.752 175.031 176.117 -0.557 0.000 1.056 23 I CA -0.806 60.263 61.300 -0.385 0.000 1.057 23 I CB 1.329 39.199 38.000 -0.216 0.000 1.240 23 I HN 0.744 nan 8.210 nan 0.000 0.423 24 A N 6.155 128.790 122.820 -0.307 0.000 2.393 24 A HA 0.878 5.015 4.320 -0.306 0.000 0.306 24 A C -0.841 176.621 177.584 -0.203 0.000 1.050 24 A CA -0.547 51.292 52.037 -0.331 0.000 0.724 24 A CB 2.061 20.973 19.000 -0.147 0.000 1.248 24 A HN 0.632 nan 8.150 nan 0.000 0.424 25 V N -0.637 119.144 119.914 -0.221 0.000 2.925 25 V HA 1.005 4.942 4.120 -0.306 0.000 0.311 25 V C 0.035 176.071 176.094 -0.096 0.000 1.104 25 V CA -0.133 62.077 62.300 -0.151 0.000 0.954 25 V CB 1.505 33.274 31.823 -0.090 0.000 1.022 25 V HN 1.597 nan 8.190 nan 0.000 0.427 26 G N 1.403 110.000 108.800 -0.339 0.000 2.482 26 G HA2 0.747 4.524 3.960 -0.306 0.000 0.317 26 G HA3 0.747 4.524 3.960 -0.306 0.000 0.317 26 G C -2.066 172.581 174.900 -0.421 0.000 1.241 26 G CA -0.707 44.088 45.100 -0.508 0.000 0.967 26 G HN 0.702 nan 8.290 nan 0.000 0.482 27 Y N -0.227 120.125 120.300 0.087 0.000 2.553 27 Y HA 0.568 5.031 4.550 -0.144 0.000 0.347 27 Y C -0.296 175.892 175.900 0.480 0.000 1.019 27 Y CA -0.828 57.502 58.100 0.383 0.000 1.032 27 Y CB 3.013 41.656 38.460 0.306 0.000 1.284 27 Y HN 0.378 nan 8.280 nan 0.000 0.466 28 V N 3.668 123.950 119.914 0.613 0.000 2.380 28 V HA 0.311 4.247 4.120 -0.306 0.000 0.286 28 V C -0.455 175.864 176.094 0.376 0.000 1.015 28 V CA -0.787 61.735 62.300 0.370 0.000 0.834 28 V CB 0.715 32.646 31.823 0.180 0.000 1.009 28 V HN 0.983 nan 8.190 nan 0.000 0.428 29 D N 3.133 123.722 120.400 0.315 0.000 3.685 29 D HA -0.222 4.234 4.640 -0.306 0.000 0.152 29 D C 0.546 177.029 176.300 0.305 0.000 0.966 29 D CA 1.750 55.908 54.000 0.265 0.000 1.085 29 D CB -0.289 40.686 40.800 0.292 0.000 0.521 29 D HN 0.671 nan 8.370 nan 0.000 0.543 30 D N 0.648 121.246 120.400 0.330 0.000 2.388 30 D HA 0.129 4.585 4.640 -0.306 0.000 0.221 30 D C -0.213 176.495 176.300 0.679 0.000 1.133 30 D CA 0.431 54.674 54.000 0.406 0.000 0.831 30 D CB 0.238 41.158 40.800 0.200 0.000 0.962 30 D HN 0.068 nan 8.370 nan 0.000 0.502 31 T N 0.948 115.898 114.554 0.659 0.000 2.770 31 T HA 0.185 4.351 4.350 -0.306 0.000 0.283 31 T C 0.029 174.974 174.700 0.408 0.000 0.988 31 T CA -0.568 61.855 62.100 0.538 0.000 0.957 31 T CB 2.565 71.734 68.868 0.502 0.000 0.930 31 T HN -0.047 nan 8.240 nan 0.000 0.443 32 Q N 2.425 122.239 119.800 0.024 0.000 2.293 32 Q HA 0.343 4.499 4.340 -0.306 0.000 0.251 32 Q C -0.280 175.649 176.000 -0.120 0.000 0.930 32 Q CA -0.365 55.112 55.803 -0.543 0.000 0.893 32 Q CB 0.392 28.626 28.738 -0.840 0.000 1.215 32 Q HN 0.822 nan 8.270 nan 0.000 0.425 33 F N 2.280 122.039 119.950 -0.319 0.000 2.819 33 F HA 0.309 4.648 4.527 -0.313 0.000 0.325 33 F C -0.396 175.264 175.800 -0.233 0.000 1.041 33 F CA -0.266 57.516 58.000 -0.364 0.000 1.184 33 F CB 0.204 38.858 39.000 -0.578 0.000 1.019 33 F HN 0.218 nan 8.300 nan 0.000 0.590 34 V N 0.392 119.900 119.914 -0.676 0.000 3.181 34 V HA 0.900 4.836 4.120 -0.306 0.000 0.308 34 V C -0.926 175.021 176.094 -0.245 0.000 1.214 34 V CA -1.108 61.005 62.300 -0.312 0.000 1.053 34 V CB 2.015 33.725 31.823 -0.188 0.000 1.069 34 V HN 0.646 nan 8.190 nan 0.000 0.441 35 R N 0.982 121.437 120.500 -0.074 0.000 2.690 35 R HA 0.786 4.942 4.340 -0.306 0.000 0.269 35 R C -2.397 173.966 176.300 0.105 0.000 1.037 35 R CA -0.645 55.428 56.100 -0.045 0.000 0.877 35 R CB 1.710 31.948 30.300 -0.103 0.000 1.255 35 R HN 1.093 nan 8.270 nan 0.000 0.467 36 F N 1.525 121.447 119.950 -0.047 0.000 2.596 36 F HA 0.498 4.838 4.527 -0.311 0.000 0.311 36 F C -1.849 173.955 175.800 0.007 0.000 1.116 36 F CA -0.627 57.387 58.000 0.024 0.000 0.957 36 F CB 2.470 41.541 39.000 0.117 0.000 1.250 36 F HN 0.731 nan 8.300 nan 0.000 0.444 37 D N 2.722 122.670 120.400 -0.754 0.000 2.575 37 D HA 0.195 4.651 4.640 -0.306 0.000 0.250 37 D C 0.579 176.491 176.300 -0.646 0.000 1.279 37 D CA 0.137 53.844 54.000 -0.488 0.000 0.925 37 D CB 1.982 42.617 40.800 -0.274 0.000 1.261 37 D HN 0.524 nan 8.370 nan 0.000 0.567 38 S N 2.666 118.162 115.700 -0.340 0.000 2.402 38 S HA -0.211 4.075 4.470 -0.306 0.000 0.233 38 S C 1.044 175.585 174.600 -0.098 0.000 1.030 38 S CA 1.070 59.202 58.200 -0.112 0.000 1.003 38 S CB -0.016 63.304 63.200 0.199 0.000 0.813 38 S HN 0.412 nan 8.310 nan 0.000 0.477 39 D N 2.069 122.410 120.400 -0.098 0.000 2.355 39 D HA 0.419 4.876 4.640 -0.306 0.000 0.218 39 D C 0.833 177.074 176.300 -0.097 0.000 1.004 39 D CA 0.663 54.622 54.000 -0.069 0.000 0.880 39 D CB -0.083 40.688 40.800 -0.048 0.000 0.911 39 D HN 0.636 nan 8.370 nan 0.000 0.528 40 A N 0.217 122.940 122.820 -0.162 0.000 2.332 40 A HA 0.547 4.683 4.320 -0.306 0.000 0.258 40 A C 1.509 179.027 177.584 -0.110 0.000 1.087 40 A CA 0.272 52.221 52.037 -0.148 0.000 0.802 40 A CB 0.680 19.560 19.000 -0.201 0.000 1.042 40 A HN 0.123 nan 8.150 nan 0.000 0.489 41 A N 0.606 123.378 122.820 -0.080 0.000 1.929 41 A HA -0.006 4.131 4.320 -0.306 0.000 0.216 41 A C 2.410 179.971 177.584 -0.038 0.000 1.176 41 A CA 2.100 54.107 52.037 -0.051 0.000 0.628 41 A CB -1.105 17.869 19.000 -0.043 0.000 0.816 41 A HN 1.629 nan 8.150 nan 0.000 0.444 42 S N -1.853 113.818 115.700 -0.049 0.000 2.382 42 S HA -0.185 4.101 4.470 -0.306 0.000 0.228 42 S C 0.914 175.530 174.600 0.026 0.000 1.027 42 S CA 1.301 59.489 58.200 -0.020 0.000 0.991 42 S CB -0.302 62.877 63.200 -0.035 0.000 0.823 42 S HN 0.527 nan 8.310 nan 0.000 0.469 43 Q N 0.304 120.111 119.800 0.012 0.000 2.487 43 Q HA -0.113 4.043 4.340 -0.306 0.000 0.279 43 Q C -0.444 175.766 176.000 0.350 0.000 1.228 43 Q CA 0.937 56.828 55.803 0.146 0.000 0.873 43 Q CB -1.597 27.227 28.738 0.145 0.000 1.260 43 Q HN 0.777 nan 8.270 nan 0.000 0.471 44 R N -0.841 119.839 120.500 0.301 0.000 2.836 44 R HA 0.608 4.765 4.340 -0.306 0.000 0.269 44 R C -0.143 176.416 176.300 0.432 0.000 1.010 44 R CA -1.233 55.072 56.100 0.341 0.000 0.930 44 R CB 0.880 31.279 30.300 0.165 0.000 1.218 44 R HN 0.086 nan 8.270 nan 0.000 0.473 45 M N 1.651 121.486 119.600 0.391 0.000 2.217 45 M HA 0.156 4.452 4.480 -0.306 0.000 0.354 45 M C -0.897 175.559 176.300 0.260 0.000 1.225 45 M CA 0.918 56.454 55.300 0.393 0.000 1.137 45 M CB 0.576 33.406 32.600 0.383 0.000 1.576 45 M HN 0.398 nan 8.290 nan 0.000 0.461 46 E N 5.862 126.137 120.200 0.125 0.000 2.288 46 E HA 0.530 4.696 4.350 -0.306 0.000 0.268 46 E C -2.625 173.880 176.600 -0.160 0.000 0.885 46 E CA -2.136 54.164 56.400 -0.166 0.000 0.767 46 E CB 1.559 31.167 29.700 -0.154 0.000 1.220 46 E HN 0.479 nan 8.360 nan 0.000 0.427 47 P HA 0.157 nan 4.420 nan 0.000 0.275 47 P C -0.294 176.901 177.300 -0.173 0.000 1.227 47 P CA -0.326 62.666 63.100 -0.180 0.000 0.781 47 P CB 1.037 32.554 31.700 -0.304 0.000 0.906 48 R N 0.923 121.326 120.500 -0.163 0.000 2.549 48 R HA 0.491 4.647 4.340 -0.306 0.000 0.361 48 R C -0.063 176.124 176.300 -0.188 0.000 0.969 48 R CA -0.278 55.717 56.100 -0.174 0.000 1.158 48 R CB 0.819 31.006 30.300 -0.187 0.000 1.456 48 R HN 0.564 nan 8.270 nan 0.000 0.540 49 A N 1.511 124.167 122.820 -0.274 0.000 2.455 49 A HA 0.567 4.703 4.320 -0.306 0.000 0.300 49 A C -2.085 175.241 177.584 -0.431 0.000 1.040 49 A CA -1.189 50.618 52.037 -0.385 0.000 0.697 49 A CB 1.968 20.551 19.000 -0.695 0.000 1.265 49 A HN -0.178 nan 8.150 nan 0.000 0.407 50 P HA -0.168 nan 4.420 nan 0.000 0.216 50 P C 1.293 178.550 177.300 -0.071 0.000 1.153 50 P CA 1.687 64.727 63.100 -0.099 0.000 0.858 50 P CB -0.199 31.512 31.700 0.018 0.000 0.789 51 W N -0.465 120.841 121.300 0.010 0.000 2.721 51 W HA 0.053 4.522 4.660 -0.318 0.000 0.245 51 W C 1.271 177.792 176.519 0.004 0.000 1.276 51 W CA -0.189 57.157 57.345 0.002 0.000 1.342 51 W CB -1.358 28.090 29.460 -0.021 0.000 1.135 51 W HN -0.091 nan 8.180 nan 0.000 0.654 52 I N 1.230 121.578 120.570 -0.370 0.000 3.941 52 I HA 0.018 4.005 4.170 -0.306 0.000 0.321 52 I C 2.152 178.309 176.117 0.066 0.000 1.284 52 I CA 0.628 61.788 61.300 -0.234 0.000 1.226 52 I CB -0.179 37.575 38.000 -0.410 0.000 1.045 52 I HN -0.165 nan 8.210 nan 0.000 0.420 53 E N 0.291 120.523 120.200 0.054 0.000 2.204 53 E HA -0.259 3.908 4.350 -0.306 0.000 0.195 53 E C 1.686 178.390 176.600 0.173 0.000 0.990 53 E CA 0.912 57.387 56.400 0.125 0.000 0.821 53 E CB -0.202 29.499 29.700 0.002 0.000 0.750 53 E HN 0.530 nan 8.360 nan 0.000 0.477 54 Q N 1.544 121.418 119.800 0.123 0.000 2.488 54 Q HA -0.093 4.063 4.340 -0.306 0.000 0.211 54 Q C 0.010 176.081 176.000 0.117 0.000 0.967 54 Q CA 0.643 56.516 55.803 0.116 0.000 0.926 54 Q CB 0.173 28.971 28.738 0.101 0.000 0.992 54 Q HN 0.097 nan 8.270 nan 0.000 0.506 55 E N 1.079 121.330 120.200 0.085 0.000 2.398 55 E HA 0.215 4.381 4.350 -0.306 0.000 0.263 55 E C 0.067 176.762 176.600 0.158 0.000 1.046 55 E CA 0.430 56.799 56.400 -0.051 0.000 0.908 55 E CB 0.747 30.025 29.700 -0.703 0.000 0.963 55 E HN 0.368 nan 8.360 nan 0.000 0.431 56 G N 2.249 111.137 108.800 0.147 0.000 2.563 56 G HA2 0.176 3.953 3.960 -0.306 0.000 0.283 56 G HA3 0.176 3.953 3.960 -0.306 0.000 0.283 56 G C -1.473 173.613 174.900 0.310 0.000 1.309 56 G CA -0.810 44.423 45.100 0.222 0.000 1.022 56 G HN 0.317 nan 8.290 nan 0.000 0.501 57 P HA -0.124 nan 4.420 nan 0.000 0.218 57 P C 1.217 178.661 177.300 0.239 0.000 1.148 57 P CA 1.139 64.423 63.100 0.308 0.000 0.822 57 P CB 0.341 32.163 31.700 0.203 0.000 0.784 58 E N -0.247 120.059 120.200 0.177 0.000 2.077 58 E HA -0.219 3.947 4.350 -0.306 0.000 0.193 58 E C 2.099 178.758 176.600 0.098 0.000 0.989 58 E CA 1.132 57.609 56.400 0.128 0.000 0.800 58 E CB -1.287 28.483 29.700 0.118 0.000 0.746 58 E HN 0.218 nan 8.360 nan 0.000 0.452 59 Y N -0.722 119.542 120.300 -0.060 0.000 2.070 59 Y HA -0.219 4.145 4.550 -0.310 0.000 0.280 59 Y C 1.887 177.604 175.900 -0.304 0.000 1.148 59 Y CA 2.389 60.339 58.100 -0.250 0.000 1.125 59 Y CB -0.700 37.496 38.460 -0.439 0.000 0.975 59 Y HN 0.117 nan 8.280 nan 0.000 0.492 60 W N 0.637 122.138 121.300 0.335 0.000 2.363 60 W HA -0.156 4.317 4.660 -0.312 0.000 0.296 60 W C 2.107 178.668 176.519 0.069 0.000 1.212 60 W CA 1.001 58.468 57.345 0.205 0.000 1.260 60 W CB -0.408 29.167 29.460 0.192 0.000 1.131 60 W HN 0.079 nan 8.180 nan 0.000 0.530 61 D N -0.476 120.069 120.400 0.242 0.000 2.117 61 D HA -0.108 4.348 4.640 -0.306 0.000 0.198 61 D C 2.413 178.736 176.300 0.040 0.000 0.982 61 D CA 1.819 55.900 54.000 0.135 0.000 0.828 61 D CB -1.107 39.759 40.800 0.110 0.000 0.967 61 D HN 0.162 nan 8.370 nan 0.000 0.464 62 G N 0.940 109.724 108.800 -0.027 0.000 2.433 62 G HA2 -0.241 3.535 3.960 -0.306 0.000 0.216 62 G HA3 -0.241 3.535 3.960 -0.306 0.000 0.216 62 G C 1.522 176.324 174.900 -0.163 0.000 1.186 62 G CA 0.517 45.553 45.100 -0.106 0.000 0.779 62 G HN 0.119 nan 8.290 nan 0.000 0.543 63 E N 0.414 120.460 120.200 -0.257 0.000 2.110 63 E HA -0.090 4.076 4.350 -0.306 0.000 0.193 63 E C 2.751 179.282 176.600 -0.115 0.000 0.988 63 E CA 1.278 57.523 56.400 -0.259 0.000 0.804 63 E CB -0.760 28.724 29.700 -0.360 0.000 0.745 63 E HN 0.337 nan 8.360 nan 0.000 0.458 64 T N 0.717 115.267 114.554 -0.007 0.000 2.777 64 T HA -0.130 4.036 4.350 -0.306 0.000 0.266 64 T C 1.999 176.647 174.700 -0.087 0.000 1.040 64 T CA 1.346 63.450 62.100 0.007 0.000 1.141 64 T CB -0.053 68.886 68.868 0.119 0.000 0.868 64 T HN 0.099 nan 8.240 nan 0.000 0.444 65 R N 0.988 121.450 120.500 -0.062 0.000 2.073 65 R HA -0.017 4.139 4.340 -0.306 0.000 0.234 65 R C 2.379 178.619 176.300 -0.100 0.000 1.134 65 R CA 1.427 57.485 56.100 -0.069 0.000 0.952 65 R CB -0.001 30.271 30.300 -0.047 0.000 0.850 65 R HN 0.283 nan 8.270 nan 0.000 0.433 66 K N -0.462 119.872 120.400 -0.111 0.000 2.097 66 K HA -0.079 4.058 4.320 -0.306 0.000 0.205 66 K C 1.972 178.518 176.600 -0.091 0.000 1.050 66 K CA 1.140 57.379 56.287 -0.080 0.000 0.938 66 K CB -0.149 32.295 32.500 -0.093 0.000 0.718 66 K HN 0.078 nan 8.250 nan 0.000 0.442 67 V N 3.036 122.809 119.914 -0.235 0.000 2.515 67 V HA -0.233 3.704 4.120 -0.306 0.000 0.250 67 V C 2.148 177.994 176.094 -0.414 0.000 1.058 67 V CA 1.798 63.898 62.300 -0.333 0.000 1.064 67 V CB -0.302 31.292 31.823 -0.383 0.000 0.675 67 V HN 0.360 nan 8.190 nan 0.000 0.461 68 K N 0.143 120.276 120.400 -0.445 0.000 2.366 68 K HA 0.129 4.265 4.320 -0.306 0.000 0.198 68 K C 1.928 178.398 176.600 -0.217 0.000 1.044 68 K CA 1.196 57.253 56.287 -0.384 0.000 0.973 68 K CB -0.312 32.046 32.500 -0.238 0.000 0.767 68 K HN 0.400 nan 8.250 nan 0.000 0.475 69 A N 1.482 124.220 122.820 -0.136 0.000 1.929 69 A HA -0.098 4.039 4.320 -0.306 0.000 0.216 69 A C 1.563 179.081 177.584 -0.109 0.000 1.176 69 A CA 1.164 53.142 52.037 -0.098 0.000 0.628 69 A CB -0.696 18.265 19.000 -0.064 0.000 0.816 69 A HN 0.371 nan 8.150 nan 0.000 0.444 70 H N -0.595 118.328 119.070 -0.246 0.000 2.321 70 H HA -0.093 4.279 4.556 -0.306 0.000 0.300 70 H C 2.648 177.741 175.328 -0.391 0.000 1.087 70 H CA 1.746 57.659 56.048 -0.226 0.000 1.319 70 H CB -0.219 29.446 29.762 -0.162 0.000 1.379 70 H HN 0.489 nan 8.280 nan 0.000 0.501 71 S N -0.326 114.947 115.700 -0.712 0.000 2.365 71 S HA -0.226 4.060 4.470 -0.306 0.000 0.225 71 S C 2.062 176.432 174.600 -0.382 0.000 1.039 71 S CA 1.401 58.935 58.200 -1.110 0.000 1.033 71 S CB -0.059 62.701 63.200 -0.733 0.000 0.887 71 S HN 0.386 nan 8.310 nan 0.000 0.447 72 Q N 0.359 120.024 119.800 -0.224 0.000 2.084 72 Q HA -0.061 4.095 4.340 -0.306 0.000 0.202 72 Q C 2.424 178.364 176.000 -0.100 0.000 0.978 72 Q CA 1.796 57.529 55.803 -0.117 0.000 0.844 72 Q CB -1.451 27.230 28.738 -0.096 0.000 0.898 72 Q HN 0.568 nan 8.270 nan 0.000 0.426 73 T N 0.360 114.834 114.554 -0.134 0.000 2.720 73 T HA -0.156 4.010 4.350 -0.306 0.000 0.268 73 T C 1.466 176.070 174.700 -0.159 0.000 1.037 73 T CA 1.718 63.719 62.100 -0.166 0.000 1.144 73 T CB -0.291 68.424 68.868 -0.255 0.000 0.864 73 T HN 0.433 nan 8.240 nan 0.000 0.444 74 H N -0.038 119.007 119.070 -0.042 0.000 2.524 74 H HA 0.182 4.557 4.556 -0.302 0.000 0.282 74 H C 2.354 177.718 175.328 0.059 0.000 1.016 74 H CA 0.771 56.864 56.048 0.075 0.000 1.270 74 H CB 0.052 29.927 29.762 0.188 0.000 1.394 74 H HN 0.159 nan 8.280 nan 0.000 0.568 75 R N 0.148 120.700 120.500 0.088 0.000 2.119 75 R HA -0.047 4.109 4.340 -0.306 0.000 0.222 75 R C 1.541 177.850 176.300 0.014 0.000 1.088 75 R CA 0.707 56.845 56.100 0.063 0.000 0.984 75 R CB 0.082 30.400 30.300 0.030 0.000 0.884 75 R HN 0.147 nan 8.270 nan 0.000 0.447 76 V N 1.316 121.214 119.914 -0.027 0.000 2.379 76 V HA -0.190 3.746 4.120 -0.306 0.000 0.245 76 V C 1.554 177.595 176.094 -0.089 0.000 1.044 76 V CA 1.832 64.095 62.300 -0.062 0.000 1.036 76 V CB -0.421 31.354 31.823 -0.081 0.000 0.664 76 V HN 0.315 nan 8.190 nan 0.000 0.453 77 D N 0.440 120.791 120.400 -0.080 0.000 2.133 77 D HA -0.204 4.252 4.640 -0.306 0.000 0.192 77 D C 2.121 178.346 176.300 -0.124 0.000 1.001 77 D CA 1.458 55.393 54.000 -0.108 0.000 0.844 77 D CB -0.386 40.413 40.800 -0.003 0.000 0.944 77 D HN 0.325 nan 8.370 nan 0.000 0.447 78 L N 0.329 121.543 121.223 -0.016 0.000 2.043 78 L HA -0.155 4.002 4.340 -0.306 0.000 0.212 78 L C 2.559 179.382 176.870 -0.078 0.000 1.075 78 L CA 1.598 56.440 54.840 0.004 0.000 0.752 78 L CB -0.648 41.471 42.059 0.101 0.000 0.891 78 L HN 0.117 nan 8.230 nan 0.000 0.432 79 G N -1.290 107.457 108.800 -0.089 0.000 2.402 79 G HA2 -0.206 3.570 3.960 -0.306 0.000 0.216 79 G HA3 -0.206 3.570 3.960 -0.306 0.000 0.216 79 G C 1.554 176.327 174.900 -0.211 0.000 1.162 79 G CA 1.112 46.145 45.100 -0.111 0.000 0.777 79 G HN 0.291 nan 8.290 nan 0.000 0.539 80 T N 1.599 115.970 114.554 -0.306 0.000 2.684 80 T HA -0.089 4.077 4.350 -0.306 0.000 0.267 80 T C 2.433 176.680 174.700 -0.756 0.000 1.036 80 T CA 1.101 62.875 62.100 -0.544 0.000 1.148 80 T CB -0.283 68.222 68.868 -0.606 0.000 0.863 80 T HN 0.135 nan 8.240 nan 0.000 0.436 81 L N 0.268 121.114 121.223 -0.628 0.000 2.042 81 L HA -0.105 4.051 4.340 -0.306 0.000 0.210 81 L C 2.902 179.635 176.870 -0.228 0.000 1.076 81 L CA 1.372 55.874 54.840 -0.562 0.000 0.749 81 L CB -0.464 41.029 42.059 -0.944 0.000 0.893 81 L HN 0.149 nan 8.230 nan 0.000 0.432 82 R N -0.080 120.304 120.500 -0.195 0.000 2.096 82 R HA -0.187 3.969 4.340 -0.306 0.000 0.240 82 R C 2.265 178.549 176.300 -0.027 0.000 1.139 82 R CA 1.716 57.770 56.100 -0.076 0.000 0.952 82 R CB -0.621 29.631 30.300 -0.080 0.000 0.854 82 R HN 0.457 nan 8.270 nan 0.000 0.436 83 G N -0.491 108.248 108.800 -0.102 0.000 2.421 83 G HA2 -0.269 3.507 3.960 -0.306 0.000 0.216 83 G HA3 -0.269 3.507 3.960 -0.306 0.000 0.216 83 G C 0.993 175.906 174.900 0.022 0.000 1.171 83 G CA 0.677 45.743 45.100 -0.056 0.000 0.775 83 G HN 0.286 nan 8.290 nan 0.000 0.543 84 Y N 0.058 120.253 120.300 -0.175 0.000 2.181 84 Y HA -0.121 4.245 4.550 -0.307 0.000 0.284 84 Y C 2.031 177.694 175.900 -0.395 0.000 1.179 84 Y CA 0.435 58.336 58.100 -0.332 0.000 1.179 84 Y CB -0.765 37.391 38.460 -0.508 0.000 0.973 84 Y HN 0.355 nan 8.280 nan 0.000 0.519 85 Y N -0.835 119.547 120.300 0.136 0.000 2.555 85 Y HA 0.190 4.556 4.550 -0.305 0.000 0.259 85 Y C 0.663 176.605 175.900 0.071 0.000 1.179 85 Y CA -0.696 57.469 58.100 0.109 0.000 1.230 85 Y CB -0.469 38.084 38.460 0.155 0.000 1.146 85 Y HN -0.011 nan 8.280 nan 0.000 0.526 86 N N 2.141 120.929 118.700 0.147 0.000 2.667 86 N HA -0.232 4.325 4.740 -0.306 0.000 0.263 86 N C -0.938 174.638 175.510 0.110 0.000 1.038 86 N CA 0.606 53.716 53.050 0.100 0.000 0.749 86 N CB -0.569 37.967 38.487 0.081 0.000 0.892 86 N HN 0.504 nan 8.380 nan 0.000 0.546 87 Q N -0.361 119.498 119.800 0.099 0.000 2.257 87 Q HA 0.518 4.674 4.340 -0.306 0.000 0.262 87 Q C 0.184 176.230 176.000 0.077 0.000 0.997 87 Q CA -0.837 55.021 55.803 0.092 0.000 0.873 87 Q CB 1.253 30.020 28.738 0.049 0.000 1.312 87 Q HN 0.515 nan 8.270 nan 0.000 0.450 88 S N -0.196 115.564 115.700 0.100 0.000 2.579 88 S HA 0.013 4.299 4.470 -0.306 0.000 0.275 88 S C 0.558 175.216 174.600 0.097 0.000 1.345 88 S CA -0.522 57.729 58.200 0.085 0.000 1.031 88 S CB 1.036 64.283 63.200 0.079 0.000 0.892 88 S HN 0.791 nan 8.310 nan 0.000 0.529 89 E N 0.706 120.948 120.200 0.070 0.000 2.502 89 E HA 0.094 4.260 4.350 -0.306 0.000 0.194 89 E C 1.568 178.216 176.600 0.079 0.000 1.062 89 E CA 0.364 56.806 56.400 0.070 0.000 0.867 89 E CB -0.273 29.453 29.700 0.044 0.000 0.888 89 E HN 0.837 nan 8.360 nan 0.000 0.510 90 A N 0.296 123.163 122.820 0.078 0.000 2.095 90 A HA 0.218 4.355 4.320 -0.306 0.000 0.212 90 A C 1.328 178.952 177.584 0.067 0.000 1.162 90 A CA 0.507 52.582 52.037 0.062 0.000 0.753 90 A CB 0.109 19.135 19.000 0.044 0.000 0.840 90 A HN 0.223 nan 8.150 nan 0.000 0.468 91 G N 0.095 108.958 108.800 0.104 0.000 2.415 91 G HA2 0.401 4.177 3.960 -0.306 0.000 0.269 91 G HA3 0.401 4.177 3.960 -0.306 0.000 0.269 91 G C 0.050 174.987 174.900 0.061 0.000 1.209 91 G CA 0.414 45.549 45.100 0.058 0.000 0.835 91 G HN 0.284 nan 8.290 nan 0.000 0.534 92 S N 1.241 116.893 115.700 -0.080 0.000 2.523 92 S HA 0.433 4.719 4.470 -0.306 0.000 0.275 92 S C -0.281 174.161 174.600 -0.263 0.000 1.281 92 S CA -0.504 57.662 58.200 -0.057 0.000 1.050 92 S CB 0.232 63.400 63.200 -0.053 0.000 0.937 92 S HN 0.631 nan 8.310 nan 0.000 0.492 93 H N 1.282 120.376 119.070 0.039 0.000 2.797 93 H HA 0.569 4.940 4.556 -0.307 0.000 0.372 93 H C -0.381 174.983 175.328 0.059 0.000 1.168 93 H CA -0.512 55.547 56.048 0.019 0.000 1.163 93 H CB 2.017 31.845 29.762 0.109 0.000 1.778 93 H HN 0.558 nan 8.280 nan 0.000 0.551 94 T N 1.497 116.124 114.554 0.122 0.000 2.863 94 T HA 0.538 4.704 4.350 -0.306 0.000 0.285 94 T C -0.845 173.990 174.700 0.225 0.000 1.009 94 T CA -0.703 61.472 62.100 0.125 0.000 0.989 94 T CB 1.334 70.218 68.868 0.026 0.000 1.004 94 T HN 0.197 nan 8.240 nan 0.000 0.455 95 V N 3.075 123.120 119.914 0.219 0.000 2.588 95 V HA 0.499 4.435 4.120 -0.306 0.000 0.304 95 V C -0.703 175.418 176.094 0.046 0.000 1.042 95 V CA -0.734 61.687 62.300 0.201 0.000 0.877 95 V CB 1.994 33.988 31.823 0.284 0.000 0.996 95 V HN 0.840 nan 8.190 nan 0.000 0.425 96 Q N 3.419 123.179 119.800 -0.066 0.000 2.375 96 Q HA 0.699 4.856 4.340 -0.306 0.000 0.271 96 Q C -0.874 175.015 176.000 -0.185 0.000 1.074 96 Q CA -0.764 55.006 55.803 -0.055 0.000 0.808 96 Q CB 3.311 32.071 28.738 0.036 0.000 1.327 96 Q HN 0.646 nan 8.270 nan 0.000 0.441 97 R N 2.473 122.964 120.500 -0.015 0.000 2.621 97 R HA 0.603 4.759 4.340 -0.306 0.000 0.284 97 R C -1.761 174.674 176.300 0.225 0.000 0.998 97 R CA -0.542 55.605 56.100 0.078 0.000 0.895 97 R CB 1.650 32.078 30.300 0.213 0.000 1.195 97 R HN 0.617 nan 8.270 nan 0.000 0.450 98 M N 5.171 124.867 119.600 0.160 0.000 2.386 98 M HA 0.380 4.676 4.480 -0.306 0.000 0.293 98 M C -2.150 174.275 176.300 0.208 0.000 1.120 98 M CA -0.624 54.688 55.300 0.021 0.000 0.909 98 M CB 1.973 34.515 32.600 -0.096 0.000 1.661 98 M HN 0.726 nan 8.290 nan 0.000 0.452 99 Y N 1.339 121.766 120.300 0.212 0.000 2.581 99 Y HA 0.906 5.279 4.550 -0.294 0.000 0.337 99 Y C -0.654 175.452 175.900 0.344 0.000 1.108 99 Y CA -0.461 57.857 58.100 0.363 0.000 1.033 99 Y CB 1.029 39.773 38.460 0.473 0.000 1.318 99 Y HN 0.954 nan 8.280 nan 0.000 0.459 100 G N -0.480 108.547 108.800 0.379 0.000 2.321 100 G HA2 0.500 4.276 3.960 -0.306 0.000 0.296 100 G HA3 0.500 4.276 3.960 -0.306 0.000 0.296 100 G C -1.697 172.921 174.900 -0.470 0.000 1.287 100 G CA -0.418 44.773 45.100 0.153 0.000 0.846 100 G HN 1.620 nan 8.290 nan 0.000 0.508 101 c N -0.690 117.787 118.600 -0.204 0.000 2.797 101 c HA 0.876 5.263 4.570 -0.306 0.000 0.306 101 c C -1.171 172.910 174.090 -0.014 0.000 1.207 101 c CA -1.247 54.967 56.329 -0.192 0.000 1.507 101 c CB 1.615 44.160 42.510 0.058 0.000 2.028 101 c HN 0.676 nan 8.230 nan 0.000 0.475 102 D N 0.724 121.104 120.400 -0.034 0.000 2.198 102 D HA 0.721 5.177 4.640 -0.306 0.000 0.247 102 D C -0.761 175.488 176.300 -0.085 0.000 1.010 102 D CA -0.140 53.873 54.000 0.023 0.000 0.880 102 D CB 2.180 43.018 40.800 0.063 0.000 1.209 102 D HN 0.531 nan 8.370 nan 0.000 0.451 103 V N 0.934 120.842 119.914 -0.009 0.000 2.789 103 V HA 0.653 4.589 4.120 -0.306 0.000 0.311 103 V C 0.749 176.877 176.094 0.057 0.000 1.073 103 V CA -0.560 61.752 62.300 0.019 0.000 0.921 103 V CB 2.159 34.009 31.823 0.045 0.000 1.009 103 V HN 0.628 nan 8.190 nan 0.000 0.426 104 G N 1.980 110.826 108.800 0.076 0.000 2.516 104 G HA2 0.255 4.031 3.960 -0.306 0.000 0.276 104 G HA3 0.255 4.031 3.960 -0.306 0.000 0.276 104 G C 1.104 176.108 174.900 0.174 0.000 1.390 104 G CA 0.473 45.622 45.100 0.081 0.000 1.050 104 G HN 0.673 nan 8.290 nan 0.000 0.519 105 S N -0.052 115.724 115.700 0.127 0.000 2.453 105 S HA -0.092 4.194 4.470 -0.306 0.000 0.231 105 S C 1.727 176.437 174.600 0.183 0.000 1.005 105 S CA 1.481 59.777 58.200 0.160 0.000 0.949 105 S CB -0.200 63.037 63.200 0.062 0.000 0.774 105 S HN 0.696 nan 8.310 nan 0.000 0.510 106 D N -1.464 119.025 120.400 0.148 0.000 2.328 106 D HA -0.038 4.418 4.640 -0.306 0.000 0.226 106 D C -0.135 176.299 176.300 0.223 0.000 1.066 106 D CA -0.122 53.928 54.000 0.083 0.000 0.861 106 D CB -0.461 40.373 40.800 0.058 0.000 0.912 106 D HN 0.320 nan 8.370 nan 0.000 0.521 107 W N 0.811 122.146 121.300 0.059 0.000 3.834 107 W HA -0.242 4.238 4.660 -0.300 0.000 0.320 107 W C -0.268 176.285 176.519 0.056 0.000 1.201 107 W CA -0.540 56.843 57.345 0.064 0.000 0.701 107 W CB -2.492 26.989 29.460 0.036 0.000 2.264 107 W HN 0.092 nan 8.180 nan 0.000 1.413 108 R N 0.258 120.908 120.500 0.251 0.000 2.457 108 R HA 0.398 4.554 4.340 -0.306 0.000 0.284 108 R C 0.340 176.742 176.300 0.170 0.000 1.024 108 R CA -1.160 55.053 56.100 0.188 0.000 1.025 108 R CB 0.510 30.895 30.300 0.141 0.000 1.063 108 R HN -0.137 nan 8.270 nan 0.000 0.493 109 F N 2.784 122.766 119.950 0.053 0.000 2.612 109 F HA -0.132 4.212 4.527 -0.305 0.000 0.389 109 F C 0.556 176.381 175.800 0.042 0.000 1.055 109 F CA 0.396 58.416 58.000 0.033 0.000 1.232 109 F CB 0.449 39.456 39.000 0.011 0.000 1.044 109 F HN 0.418 nan 8.300 nan 0.000 0.560 110 L N 5.494 126.262 121.223 -0.758 0.000 2.526 110 L HA 0.422 4.578 4.340 -0.306 0.000 0.210 110 L C 0.098 176.492 176.870 -0.794 0.000 1.048 110 L CA 0.629 55.148 54.840 -0.535 0.000 0.852 110 L CB -0.110 41.803 42.059 -0.243 0.000 1.128 110 L HN 0.749 nan 8.230 nan 0.000 0.482 111 R N -1.412 118.434 120.500 -1.091 0.000 2.664 111 R HA 0.542 4.698 4.340 -0.306 0.000 0.266 111 R C -1.448 174.653 176.300 -0.332 0.000 1.046 111 R CA -0.217 55.539 56.100 -0.573 0.000 0.885 111 R CB 0.976 31.215 30.300 -0.102 0.000 1.254 111 R HN 0.105 nan 8.270 nan 0.000 0.465 112 G N 1.716 110.571 108.800 0.092 0.000 2.533 112 G HA2 0.707 4.483 3.960 -0.306 0.000 0.304 112 G HA3 0.707 4.483 3.960 -0.306 0.000 0.304 112 G C -1.887 173.059 174.900 0.076 0.000 1.263 112 G CA -0.657 44.461 45.100 0.030 0.000 0.964 112 G HN 0.507 nan 8.290 nan 0.000 0.479 113 Y N -1.463 118.997 120.300 0.266 0.000 2.597 113 Y HA 0.779 5.147 4.550 -0.304 0.000 0.340 113 Y C -0.895 175.243 175.900 0.397 0.000 1.097 113 Y CA -1.626 56.633 58.100 0.265 0.000 1.037 113 Y CB 1.988 40.567 38.460 0.198 0.000 1.305 113 Y HN 0.780 nan 8.280 nan 0.000 0.463 114 H N 0.336 119.681 119.070 0.458 0.000 3.287 114 H HA 0.475 4.850 4.556 -0.302 0.000 0.329 114 H C -1.797 173.848 175.328 0.528 0.000 1.130 114 H CA -0.253 56.089 56.048 0.489 0.000 1.593 114 H CB 1.115 31.102 29.762 0.375 0.000 1.916 114 H HN 0.827 nan 8.280 nan 0.000 0.503 115 Q N 2.803 122.782 119.800 0.298 0.000 2.351 115 Q HA 0.448 4.604 4.340 -0.306 0.000 0.273 115 Q C -1.577 174.638 176.000 0.359 0.000 1.077 115 Q CA -1.089 54.928 55.803 0.355 0.000 0.843 115 Q CB 2.951 31.860 28.738 0.285 0.000 1.367 115 Q HN 0.554 nan 8.270 nan 0.000 0.449 116 Y N -0.176 120.313 120.300 0.314 0.000 2.504 116 Y HA 0.718 5.089 4.550 -0.299 0.000 0.344 116 Y C -1.604 174.499 175.900 0.339 0.000 1.023 116 Y CA -0.645 57.658 58.100 0.338 0.000 1.020 116 Y CB 1.938 40.656 38.460 0.430 0.000 1.282 116 Y HN 0.698 nan 8.280 nan 0.000 0.454 117 A N 3.931 126.965 122.820 0.357 0.000 2.449 117 A HA 0.636 4.772 4.320 -0.306 0.000 0.302 117 A C -2.612 175.189 177.584 0.363 0.000 1.048 117 A CA -0.577 51.682 52.037 0.369 0.000 0.708 117 A CB 1.155 20.286 19.000 0.218 0.000 1.274 117 A HN 0.617 nan 8.150 nan 0.000 0.410 118 Y N 1.595 122.010 120.300 0.192 0.000 2.341 118 Y HA 0.407 4.773 4.550 -0.308 0.000 0.338 118 Y C -0.032 175.907 175.900 0.064 0.000 0.965 118 Y CA -1.073 57.080 58.100 0.087 0.000 1.108 118 Y CB 0.926 39.377 38.460 -0.015 0.000 1.180 118 Y HN 0.890 nan 8.280 nan 0.000 0.458 119 D N 4.614 124.857 120.400 -0.261 0.000 2.701 119 D HA -0.201 4.255 4.640 -0.306 0.000 0.235 119 D C 1.194 177.428 176.300 -0.111 0.000 1.155 119 D CA 1.794 55.628 54.000 -0.278 0.000 0.649 119 D CB -1.073 39.439 40.800 -0.480 0.000 1.050 119 D HN 1.217 nan 8.370 nan 0.000 0.425 120 G N -0.701 108.090 108.800 -0.016 0.000 2.179 120 G HA2 -0.364 3.413 3.960 -0.306 0.000 0.260 120 G HA3 -0.364 3.413 3.960 -0.306 0.000 0.260 120 G C 0.220 175.149 174.900 0.048 0.000 0.977 120 G CA 0.889 45.997 45.100 0.014 0.000 0.641 120 G HN 0.518 nan 8.290 nan 0.000 0.533 121 K N 0.858 121.305 120.400 0.079 0.000 2.203 121 K HA 0.542 4.678 4.320 -0.306 0.000 0.251 121 K C -0.724 175.997 176.600 0.203 0.000 0.944 121 K CA -1.124 55.232 56.287 0.116 0.000 0.829 121 K CB 1.394 33.956 32.500 0.103 0.000 1.125 121 K HN 0.008 nan 8.250 nan 0.000 0.430 122 D N 1.181 121.695 120.400 0.189 0.000 2.525 122 D HA -0.096 4.360 4.640 -0.306 0.000 0.235 122 D C -0.137 176.354 176.300 0.318 0.000 1.137 122 D CA 0.625 54.767 54.000 0.237 0.000 0.868 122 D CB 0.369 41.273 40.800 0.174 0.000 1.180 122 D HN 0.539 nan 8.370 nan 0.000 0.465 123 Y N 2.232 122.671 120.300 0.232 0.000 2.886 123 Y HA 0.391 4.756 4.550 -0.308 0.000 0.244 123 Y C -0.036 175.946 175.900 0.136 0.000 1.017 123 Y CA -0.023 58.203 58.100 0.210 0.000 1.389 123 Y CB 0.656 39.296 38.460 0.300 0.000 1.477 123 Y HN 0.419 nan 8.280 nan 0.000 0.466 124 I N 0.803 121.497 120.570 0.206 0.000 2.841 124 I HA 0.678 4.664 4.170 -0.306 0.000 0.298 124 I C -1.927 174.440 176.117 0.416 0.000 1.304 124 I CA -0.928 60.444 61.300 0.119 0.000 1.019 124 I CB 2.074 39.966 38.000 -0.179 0.000 1.282 124 I HN 0.177 nan 8.210 nan 0.000 0.432 125 A N 6.106 129.219 122.820 0.488 0.000 2.520 125 A HA 0.648 4.784 4.320 -0.306 0.000 0.298 125 A C -1.852 176.077 177.584 0.574 0.000 1.051 125 A CA -0.521 51.849 52.037 0.557 0.000 0.690 125 A CB 1.618 20.832 19.000 0.356 0.000 1.281 125 A HN 0.646 nan 8.150 nan 0.000 0.402 126 L N 1.796 123.294 121.223 0.459 0.000 2.410 126 L HA 0.333 4.490 4.340 -0.306 0.000 0.273 126 L C 0.496 177.372 176.870 0.010 0.000 1.152 126 L CA 0.523 55.303 54.840 -0.099 0.000 0.855 126 L CB 0.152 42.083 42.059 -0.213 0.000 1.129 126 L HN 0.713 nan 8.230 nan 0.000 0.463 127 K N 3.088 123.437 120.400 -0.085 0.000 2.120 127 K HA 0.047 4.183 4.320 -0.306 0.000 0.245 127 K C 0.770 177.379 176.600 0.015 0.000 1.024 127 K CA -0.215 56.074 56.287 0.003 0.000 0.906 127 K CB 0.611 33.106 32.500 -0.008 0.000 1.051 127 K HN 0.676 nan 8.250 nan 0.000 0.491 128 E N 1.096 121.328 120.200 0.053 0.000 2.209 128 E HA -0.222 3.944 4.350 -0.306 0.000 0.196 128 E C 0.836 177.474 176.600 0.063 0.000 0.993 128 E CA 1.802 58.249 56.400 0.077 0.000 0.819 128 E CB 0.078 29.823 29.700 0.076 0.000 0.745 128 E HN 0.564 nan 8.360 nan 0.000 0.477 129 D N -0.206 120.208 120.400 0.022 0.000 2.363 129 D HA -0.138 4.318 4.640 -0.306 0.000 0.226 129 D C 0.998 177.285 176.300 -0.020 0.000 1.020 129 D CA 0.320 54.327 54.000 0.013 0.000 0.892 129 D CB -0.319 40.480 40.800 -0.001 0.000 0.900 129 D HN 0.372 nan 8.370 nan 0.000 0.531 130 L N -1.893 119.296 121.223 -0.057 0.000 4.367 130 L HA -0.322 3.834 4.340 -0.306 0.000 0.424 130 L C 1.147 177.909 176.870 -0.181 0.000 1.152 130 L CA 0.768 55.536 54.840 -0.120 0.000 0.974 130 L CB -1.624 40.407 42.059 -0.047 0.000 2.012 130 L HN 0.166 nan 8.230 nan 0.000 0.922 131 R N -0.928 119.465 120.500 -0.178 0.000 2.453 131 R HA 0.205 4.362 4.340 -0.306 0.000 0.233 131 R C 0.675 176.854 176.300 -0.201 0.000 0.895 131 R CA 0.752 56.765 56.100 -0.146 0.000 1.028 131 R CB 0.930 31.195 30.300 -0.058 0.000 1.255 131 R HN 0.483 nan 8.270 nan 0.000 0.571 132 S N -1.130 114.401 115.700 -0.282 0.000 2.671 132 S HA 0.595 4.881 4.470 -0.306 0.000 0.299 132 S C -1.224 173.141 174.600 -0.393 0.000 1.116 132 S CA -0.969 57.092 58.200 -0.232 0.000 0.912 132 S CB 1.403 64.578 63.200 -0.043 0.000 1.130 132 S HN 0.159 nan 8.310 nan 0.000 0.501 133 W N -0.044 121.312 121.300 0.093 0.000 2.781 133 W HA 0.608 5.082 4.660 -0.310 0.000 0.345 133 W C -0.530 176.024 176.519 0.060 0.000 1.085 133 W CA -0.649 56.758 57.345 0.103 0.000 1.198 133 W CB 1.951 31.479 29.460 0.112 0.000 1.423 133 W HN 0.534 nan 8.180 nan 0.000 0.532 134 T N 2.451 117.208 114.554 0.339 0.000 2.821 134 T HA 0.612 4.778 4.350 -0.306 0.000 0.307 134 T C -0.435 174.330 174.700 0.108 0.000 1.034 134 T CA -0.405 61.803 62.100 0.181 0.000 0.953 134 T CB 0.392 69.354 68.868 0.157 0.000 0.968 134 T HN 0.474 nan 8.240 nan 0.000 0.462 135 A N 2.186 125.013 122.820 0.011 0.000 2.288 135 A HA 0.794 4.930 4.320 -0.306 0.000 0.320 135 A C 1.145 178.668 177.584 -0.102 0.000 1.217 135 A CA -0.617 51.336 52.037 -0.140 0.000 0.840 135 A CB 0.752 19.615 19.000 -0.228 0.000 1.179 135 A HN 0.885 nan 8.150 nan 0.000 0.504 136 A N 1.854 124.604 122.820 -0.115 0.000 1.911 136 A HA 0.182 4.318 4.320 -0.306 0.000 0.212 136 A C 0.960 178.518 177.584 -0.044 0.000 1.189 136 A CA 1.139 53.153 52.037 -0.038 0.000 0.639 136 A CB -0.095 18.918 19.000 0.021 0.000 0.839 136 A HN 0.733 nan 8.150 nan 0.000 0.449 137 D N -2.188 118.156 120.400 -0.094 0.000 2.487 137 D HA 0.374 4.831 4.640 -0.306 0.000 0.262 137 D C 1.062 177.265 176.300 -0.161 0.000 1.130 137 D CA -0.518 53.444 54.000 -0.063 0.000 1.038 137 D CB 0.894 41.721 40.800 0.046 0.000 1.142 137 D HN -0.058 nan 8.370 nan 0.000 0.575 138 M N 0.394 119.905 119.600 -0.148 0.000 2.287 138 M HA 0.040 4.336 4.480 -0.306 0.000 0.266 138 M C 1.779 177.862 176.300 -0.362 0.000 1.079 138 M CA 0.755 55.925 55.300 -0.216 0.000 1.146 138 M CB -1.161 31.340 32.600 -0.166 0.000 1.374 138 M HN 0.479 nan 8.290 nan 0.000 0.435 139 A N 0.145 122.735 122.820 -0.383 0.000 1.902 139 A HA -0.018 4.118 4.320 -0.306 0.000 0.217 139 A C 2.347 179.609 177.584 -0.537 0.000 1.181 139 A CA 2.073 53.759 52.037 -0.585 0.000 0.623 139 A CB -0.912 17.753 19.000 -0.559 0.000 0.818 139 A HN 0.459 nan 8.150 nan 0.000 0.443 140 A N -0.986 121.507 122.820 -0.545 0.000 1.972 140 A HA -0.187 3.950 4.320 -0.306 0.000 0.219 140 A C 2.096 179.260 177.584 -0.700 0.000 1.169 140 A CA 1.612 53.078 52.037 -0.951 0.000 0.635 140 A CB -0.494 17.917 19.000 -0.983 0.000 0.810 140 A HN 0.653 nan 8.150 nan 0.000 0.446 141 Q N -0.991 118.469 119.800 -0.566 0.000 2.167 141 Q HA -0.106 4.051 4.340 -0.306 0.000 0.202 141 Q C 2.070 177.494 176.000 -0.960 0.000 0.970 141 Q CA 1.738 57.158 55.803 -0.638 0.000 0.855 141 Q CB -0.225 28.239 28.738 -0.457 0.000 0.911 141 Q HN 0.691 nan 8.270 nan 0.000 0.438 142 T N 0.041 114.147 114.554 -0.746 0.000 2.746 142 T HA -0.129 4.037 4.350 -0.306 0.000 0.267 142 T C 1.881 176.248 174.700 -0.555 0.000 1.039 142 T CA 1.677 63.394 62.100 -0.637 0.000 1.142 142 T CB -0.356 68.113 68.868 -0.665 0.000 0.866 142 T HN 0.298 nan 8.240 nan 0.000 0.444 143 T N 1.529 115.723 114.554 -0.599 0.000 2.746 143 T HA -0.067 4.099 4.350 -0.306 0.000 0.267 143 T C 1.963 176.141 174.700 -0.871 0.000 1.039 143 T CA 1.137 62.820 62.100 -0.694 0.000 1.142 143 T CB -0.160 68.254 68.868 -0.756 0.000 0.866 143 T HN 0.376 nan 8.240 nan 0.000 0.444 144 K N -0.066 119.874 120.400 -0.766 0.000 2.063 144 K HA -0.192 3.944 4.320 -0.306 0.000 0.208 144 K C 2.200 178.653 176.600 -0.246 0.000 1.048 144 K CA 1.370 57.307 56.287 -0.582 0.000 0.928 144 K CB -0.089 32.177 32.500 -0.390 0.000 0.713 144 K HN 0.397 nan 8.250 nan 0.000 0.442 145 H N 0.786 119.712 119.070 -0.241 0.000 2.353 145 H HA -0.066 4.307 4.556 -0.306 0.000 0.300 145 H C 1.930 177.192 175.328 -0.109 0.000 1.090 145 H CA 1.260 57.223 56.048 -0.142 0.000 1.327 145 H CB -0.154 29.528 29.762 -0.134 0.000 1.383 145 H HN 0.216 nan 8.280 nan 0.000 0.508 146 K N -0.223 120.163 120.400 -0.023 0.000 2.009 146 K HA -0.181 3.955 4.320 -0.306 0.000 0.210 146 K C 2.145 178.837 176.600 0.153 0.000 1.049 146 K CA 1.422 57.729 56.287 0.032 0.000 0.929 146 K CB -0.181 32.316 32.500 -0.005 0.000 0.714 146 K HN 0.260 nan 8.250 nan 0.000 0.440 147 W N 1.723 122.886 121.300 -0.228 0.000 2.374 147 W HA -0.095 4.379 4.660 -0.310 0.000 0.288 147 W C 1.808 178.242 176.519 -0.142 0.000 1.218 147 W CA 0.689 57.874 57.345 -0.267 0.000 1.245 147 W CB -0.632 28.462 29.460 -0.610 0.000 1.126 147 W HN 0.251 nan 8.180 nan 0.000 0.545 148 E N -0.392 119.871 120.200 0.104 0.000 2.072 148 E HA -0.078 4.088 4.350 -0.306 0.000 0.190 148 E C 2.343 178.836 176.600 -0.179 0.000 0.982 148 E CA 1.247 57.671 56.400 0.041 0.000 0.803 148 E CB -0.378 29.367 29.700 0.075 0.000 0.755 148 E HN 0.101 nan 8.360 nan 0.000 0.453 149 A N 1.008 123.771 122.820 -0.096 0.000 2.015 149 A HA 0.007 4.143 4.320 -0.306 0.000 0.219 149 A C 2.159 179.693 177.584 -0.083 0.000 1.163 149 A CA 1.429 53.398 52.037 -0.113 0.000 0.646 149 A CB -0.210 18.776 19.000 -0.023 0.000 0.806 149 A HN 0.250 nan 8.150 nan 0.000 0.448 150 A N -2.076 120.727 122.820 -0.028 0.000 2.308 150 A HA 0.269 4.405 4.320 -0.306 0.000 0.217 150 A C 0.551 178.202 177.584 0.111 0.000 1.216 150 A CA 0.215 52.283 52.037 0.051 0.000 0.864 150 A CB -0.524 18.490 19.000 0.023 0.000 0.902 150 A HN 0.581 nan 8.150 nan 0.000 0.499 151 H N -1.314 117.783 119.070 0.044 0.000 2.692 151 H HA -0.140 4.232 4.556 -0.307 0.000 0.316 151 H C 1.151 176.487 175.328 0.013 0.000 1.176 151 H CA 0.541 56.618 56.048 0.048 0.000 1.142 151 H CB -1.874 27.897 29.762 0.016 0.000 1.475 151 H HN 0.296 nan 8.280 nan 0.000 0.423 152 V N 0.027 119.975 119.914 0.058 0.000 2.358 152 V HA -0.264 3.672 4.120 -0.306 0.000 0.246 152 V C 2.645 178.768 176.094 0.049 0.000 1.047 152 V CA 2.071 64.323 62.300 -0.079 0.000 1.035 152 V CB -0.601 30.987 31.823 -0.390 0.000 0.658 152 V HN 0.716 nan 8.190 nan 0.000 0.452 153 A N -0.113 122.872 122.820 0.274 0.000 1.917 153 A HA -0.295 3.841 4.320 -0.306 0.000 0.219 153 A C 2.125 179.705 177.584 -0.007 0.000 1.182 153 A CA 2.243 54.339 52.037 0.098 0.000 0.633 153 A CB -0.529 18.476 19.000 0.010 0.000 0.819 153 A HN 0.586 nan 8.150 nan 0.000 0.448 154 E N -0.360 119.867 120.200 0.046 0.000 2.106 154 E HA -0.182 3.984 4.350 -0.306 0.000 0.192 154 E C 2.286 178.876 176.600 -0.017 0.000 0.984 154 E CA 1.474 57.884 56.400 0.017 0.000 0.806 154 E CB -0.168 29.567 29.700 0.059 0.000 0.750 154 E HN 0.771 nan 8.360 nan 0.000 0.458 155 Q N -0.313 119.470 119.800 -0.028 0.000 2.079 155 Q HA -0.125 4.031 4.340 -0.306 0.000 0.200 155 Q C 1.884 177.845 176.000 -0.065 0.000 0.974 155 Q CA 0.687 56.455 55.803 -0.058 0.000 0.840 155 Q CB -0.009 28.670 28.738 -0.099 0.000 0.898 155 Q HN 0.179 nan 8.270 nan 0.000 0.430 156 L N 0.973 122.132 121.223 -0.105 0.000 2.046 156 L HA -0.193 3.963 4.340 -0.306 0.000 0.208 156 L C 2.452 179.313 176.870 -0.015 0.000 1.077 156 L CA 1.865 56.642 54.840 -0.105 0.000 0.747 156 L CB -0.876 41.064 42.059 -0.198 0.000 0.896 156 L HN 0.208 nan 8.230 nan 0.000 0.432 157 R N -0.230 120.237 120.500 -0.054 0.000 2.091 157 R HA -0.156 4.001 4.340 -0.306 0.000 0.238 157 R C 2.135 178.381 176.300 -0.091 0.000 1.136 157 R CA 1.650 57.705 56.100 -0.076 0.000 0.959 157 R CB -0.369 29.880 30.300 -0.085 0.000 0.856 157 R HN 0.261 nan 8.270 nan 0.000 0.437 158 A N 0.211 123.000 122.820 -0.052 0.000 1.898 158 A HA -0.191 3.945 4.320 -0.306 0.000 0.216 158 A C 2.074 179.644 177.584 -0.024 0.000 1.181 158 A CA 1.290 53.297 52.037 -0.049 0.000 0.620 158 A CB -0.923 18.064 19.000 -0.022 0.000 0.819 158 A HN 0.651 nan 8.150 nan 0.000 0.442 159 Y N 0.625 120.876 120.300 -0.083 0.000 2.114 159 Y HA -0.154 4.210 4.550 -0.310 0.000 0.284 159 Y C 1.951 177.841 175.900 -0.017 0.000 1.143 159 Y CA 1.946 60.017 58.100 -0.049 0.000 1.135 159 Y CB -0.409 38.001 38.460 -0.083 0.000 0.980 159 Y HN 0.191 nan 8.280 nan 0.000 0.499 160 L N 0.013 121.176 121.223 -0.099 0.000 2.083 160 L HA -0.198 3.958 4.340 -0.306 0.000 0.209 160 L C 2.150 178.907 176.870 -0.187 0.000 1.083 160 L CA 1.866 56.630 54.840 -0.125 0.000 0.752 160 L CB -0.467 41.635 42.059 0.072 0.000 0.899 160 L HN 0.323 nan 8.230 nan 0.000 0.433 161 E N -0.795 119.189 120.200 -0.359 0.000 2.400 161 E HA 0.017 4.183 4.350 -0.306 0.000 0.195 161 E C 1.721 178.137 176.600 -0.307 0.000 1.012 161 E CA 0.423 56.449 56.400 -0.623 0.000 0.875 161 E CB 0.297 29.516 29.700 -0.801 0.000 0.859 161 E HN 0.499 nan 8.360 nan 0.000 0.498 162 G N 0.516 109.188 108.800 -0.213 0.000 2.606 162 G HA2 -0.152 3.625 3.960 -0.306 0.000 0.213 162 G HA3 -0.152 3.625 3.960 -0.306 0.000 0.213 162 G C 1.395 176.243 174.900 -0.086 0.000 2.020 162 G CA 0.663 45.690 45.100 -0.121 0.000 0.814 162 G HN 0.210 nan 8.290 nan 0.000 0.685 163 T N -0.751 113.768 114.554 -0.059 0.000 2.778 163 T HA -0.235 3.932 4.350 -0.306 0.000 0.269 163 T C 2.321 177.025 174.700 0.007 0.000 1.050 163 T CA 2.320 64.463 62.100 0.072 0.000 1.137 163 T CB -0.868 68.102 68.868 0.170 0.000 0.860 163 T HN 0.326 nan 8.240 nan 0.000 0.468 164 c N 0.339 118.728 118.600 -0.351 0.000 2.436 164 c HA 0.005 4.391 4.570 -0.306 0.000 0.277 164 c C 2.757 176.841 174.090 -0.010 0.000 1.241 164 c CA 0.972 57.152 56.329 -0.249 0.000 1.721 164 c CB -1.340 40.946 42.510 -0.374 0.000 2.043 164 c HN 0.507 nan 8.230 nan 0.000 0.472 165 V N 0.722 120.630 119.914 -0.011 0.000 2.343 165 V HA -0.198 3.739 4.120 -0.306 0.000 0.247 165 V C 2.395 178.472 176.094 -0.027 0.000 1.051 165 V CA 2.423 64.739 62.300 0.028 0.000 1.036 165 V CB -0.819 31.058 31.823 0.091 0.000 0.654 165 V HN 0.608 nan 8.190 nan 0.000 0.451 166 E N -1.139 119.042 120.200 -0.032 0.000 2.051 166 E HA -0.255 3.911 4.350 -0.306 0.000 0.192 166 E C 2.010 178.457 176.600 -0.256 0.000 0.991 166 E CA 1.891 58.219 56.400 -0.119 0.000 0.799 166 E CB -0.210 29.423 29.700 -0.112 0.000 0.748 166 E HN 0.722 nan 8.360 nan 0.000 0.449 167 W N 0.384 121.536 121.300 -0.248 0.000 2.518 167 W HA -0.023 4.452 4.660 -0.308 0.000 0.273 167 W C 2.005 178.070 176.519 -0.758 0.000 1.247 167 W CA 0.024 57.062 57.345 -0.511 0.000 1.288 167 W CB -0.312 28.896 29.460 -0.420 0.000 1.107 167 W HN 0.130 nan 8.180 nan 0.000 0.586 168 L N 1.175 122.278 121.223 -0.200 0.000 1.994 168 L HA -0.140 4.016 4.340 -0.306 0.000 0.208 168 L C 2.330 178.983 176.870 -0.362 0.000 1.071 168 L CA 1.939 56.671 54.840 -0.180 0.000 0.745 168 L CB -0.999 40.999 42.059 -0.102 0.000 0.892 168 L HN -0.091 nan 8.230 nan 0.000 0.431 169 R N -0.804 119.473 120.500 -0.372 0.000 2.096 169 R HA -0.204 3.953 4.340 -0.306 0.000 0.240 169 R C 2.510 178.624 176.300 -0.310 0.000 1.139 169 R CA 1.876 57.721 56.100 -0.424 0.000 0.952 169 R CB -0.520 29.704 30.300 -0.127 0.000 0.854 169 R HN 0.391 nan 8.270 nan 0.000 0.436 170 R N 0.070 120.380 120.500 -0.316 0.000 2.083 170 R HA -0.195 3.961 4.340 -0.306 0.000 0.237 170 R C 1.877 178.112 176.300 -0.109 0.000 1.137 170 R CA 1.754 57.698 56.100 -0.259 0.000 0.951 170 R CB -0.289 29.737 30.300 -0.457 0.000 0.851 170 R HN 0.234 nan 8.270 nan 0.000 0.434 171 Y N 1.051 121.271 120.300 -0.134 0.000 2.181 171 Y HA -0.158 4.208 4.550 -0.306 0.000 0.288 171 Y C 2.310 177.919 175.900 -0.484 0.000 1.146 171 Y CA 0.794 58.767 58.100 -0.212 0.000 1.164 171 Y CB -0.780 37.558 38.460 -0.203 0.000 0.982 171 Y HN 0.054 nan 8.280 nan 0.000 0.515 172 L N 0.033 121.041 121.223 -0.359 0.000 2.083 172 L HA -0.213 3.943 4.340 -0.306 0.000 0.209 172 L C 2.541 179.270 176.870 -0.235 0.000 1.083 172 L CA 1.941 56.487 54.840 -0.489 0.000 0.752 172 L CB -0.534 40.974 42.059 -0.919 0.000 0.899 172 L HN 0.309 nan 8.230 nan 0.000 0.433 173 E N 0.507 120.645 120.200 -0.104 0.000 2.015 173 E HA -0.232 3.934 4.350 -0.306 0.000 0.191 173 E C 1.780 178.367 176.600 -0.021 0.000 0.991 173 E CA 1.447 57.867 56.400 0.033 0.000 0.802 173 E CB -0.089 29.655 29.700 0.074 0.000 0.759 173 E HN 0.416 nan 8.360 nan 0.000 0.447 174 N N 0.427 119.118 118.700 -0.016 0.000 2.223 174 N HA -0.086 4.470 4.740 -0.306 0.000 0.185 174 N C 1.407 176.910 175.510 -0.012 0.000 1.016 174 N CA 1.426 54.499 53.050 0.039 0.000 0.863 174 N CB -0.315 38.266 38.487 0.158 0.000 0.983 174 N HN 0.329 nan 8.380 nan 0.000 0.429 175 G N 0.186 108.829 108.800 -0.262 0.000 3.707 175 G HA2 0.031 3.808 3.960 -0.306 0.000 0.286 175 G HA3 0.031 3.808 3.960 -0.306 0.000 0.286 175 G C 1.166 175.825 174.900 -0.401 0.000 1.112 175 G CA -0.354 44.435 45.100 -0.518 0.000 0.861 175 G HN 0.184 nan 8.290 nan 0.000 0.534 176 K N 0.866 121.149 120.400 -0.194 0.000 2.052 176 K HA -0.255 3.881 4.320 -0.306 0.000 0.215 176 K C 1.995 178.545 176.600 -0.083 0.000 1.053 176 K CA 2.091 58.317 56.287 -0.102 0.000 0.934 176 K CB -0.141 32.347 32.500 -0.019 0.000 0.717 176 K HN 0.395 nan 8.250 nan 0.000 0.450 177 E N -0.881 119.282 120.200 -0.061 0.000 2.114 177 E HA -0.224 3.942 4.350 -0.306 0.000 0.199 177 E C 2.004 178.565 176.600 -0.065 0.000 1.008 177 E CA 1.908 58.286 56.400 -0.036 0.000 0.810 177 E CB -0.093 29.602 29.700 -0.009 0.000 0.739 177 E HN 0.475 nan 8.360 nan 0.000 0.456 178 T N -0.556 113.927 114.554 -0.119 0.000 3.004 178 T HA 0.069 4.235 4.350 -0.306 0.000 0.243 178 T C 1.758 176.319 174.700 -0.232 0.000 1.020 178 T CA 0.134 62.139 62.100 -0.158 0.000 1.145 178 T CB 0.050 68.887 68.868 -0.052 0.000 0.876 178 T HN 0.007 nan 8.240 nan 0.000 0.449 179 L N 0.490 121.550 121.223 -0.272 0.000 2.240 179 L HA 0.173 4.330 4.340 -0.306 0.000 0.211 179 L C 2.489 179.372 176.870 0.021 0.000 1.106 179 L CA 0.948 55.686 54.840 -0.170 0.000 0.793 179 L CB -0.304 41.501 42.059 -0.423 0.000 0.927 179 L HN 0.282 nan 8.230 nan 0.000 0.446 180 Q N -0.637 119.163 119.800 -0.001 0.000 2.319 180 Q HA 0.110 4.267 4.340 -0.306 0.000 0.202 180 Q C 0.526 176.621 176.000 0.158 0.000 0.896 180 Q CA -0.156 55.721 55.803 0.123 0.000 0.942 180 Q CB 0.688 29.489 28.738 0.105 0.000 1.083 180 Q HN 0.225 nan 8.270 nan 0.000 0.510 181 R N 0.608 121.181 120.500 0.123 0.000 2.500 181 R HA 0.306 4.462 4.340 -0.306 0.000 0.275 181 R C -0.658 175.804 176.300 0.269 0.000 1.051 181 R CA 0.276 56.459 56.100 0.138 0.000 1.088 181 R CB 1.388 31.723 30.300 0.057 0.000 1.063 181 R HN -0.148 nan 8.270 nan 0.000 0.511 182 T N 2.691 117.393 114.554 0.248 0.000 2.892 182 T HA 0.194 4.361 4.350 -0.306 0.000 0.311 182 T C -1.243 173.635 174.700 0.298 0.000 1.033 182 T CA -0.694 61.596 62.100 0.317 0.000 0.991 182 T CB 0.666 69.670 68.868 0.226 0.000 0.981 182 T HN 0.328 nan 8.240 nan 0.000 0.457 183 D N 3.135 123.759 120.400 0.373 0.000 2.359 183 D HA 0.438 4.895 4.640 -0.306 0.000 0.230 183 D C 0.305 176.771 176.300 0.276 0.000 1.118 183 D CA -0.245 53.923 54.000 0.280 0.000 0.844 183 D CB 1.458 42.410 40.800 0.254 0.000 1.059 183 D HN 0.597 nan 8.370 nan 0.000 0.493 184 A N 4.259 127.202 122.820 0.204 0.000 2.445 184 A HA 0.403 4.539 4.320 -0.306 0.000 0.242 184 A C -2.157 175.467 177.584 0.067 0.000 1.075 184 A CA -0.937 51.178 52.037 0.131 0.000 0.777 184 A CB -0.071 19.008 19.000 0.131 0.000 1.013 184 A HN 0.287 nan 8.150 nan 0.000 0.493 185 P HA 0.209 nan 4.420 nan 0.000 0.271 185 P C -0.911 176.452 177.300 0.104 0.000 1.216 185 P CA -0.089 63.062 63.100 0.085 0.000 0.776 185 P CB 0.417 32.053 31.700 -0.108 0.000 0.881 186 K N 1.664 122.164 120.400 0.165 0.000 2.285 186 K HA 0.358 4.494 4.320 -0.306 0.000 0.286 186 K C 0.547 177.268 176.600 0.202 0.000 1.072 186 K CA -0.294 56.081 56.287 0.148 0.000 0.913 186 K CB 0.326 32.904 32.500 0.131 0.000 1.067 186 K HN 0.508 nan 8.250 nan 0.000 0.479 187 T N 0.209 114.866 114.554 0.171 0.000 2.940 187 T HA 0.515 4.681 4.350 -0.306 0.000 0.288 187 T C -0.478 174.384 174.700 0.270 0.000 1.033 187 T CA -0.827 61.392 62.100 0.198 0.000 1.033 187 T CB 1.526 70.449 68.868 0.092 0.000 1.079 187 T HN 0.824 nan 8.240 nan 0.000 0.496 188 H N 0.224 119.399 119.070 0.175 0.000 2.969 188 H HA 0.449 4.821 4.556 -0.307 0.000 0.304 188 H C -2.172 173.337 175.328 0.301 0.000 1.400 188 H CA -1.080 55.070 56.048 0.169 0.000 1.182 188 H CB 1.151 30.971 29.762 0.096 0.000 1.865 188 H HN 0.737 nan 8.280 nan 0.000 0.512 189 M N 1.787 121.582 119.600 0.324 0.000 2.602 189 M HA 0.428 4.724 4.480 -0.306 0.000 0.312 189 M C -0.743 175.917 176.300 0.600 0.000 1.181 189 M CA -0.595 54.964 55.300 0.432 0.000 0.910 189 M CB 2.400 35.344 32.600 0.575 0.000 1.723 189 M HN 0.855 nan 8.290 nan 0.000 0.459 190 T N -1.435 113.407 114.554 0.480 0.000 2.907 190 T HA 0.524 4.690 4.350 -0.306 0.000 0.292 190 T C -1.140 173.609 174.700 0.081 0.000 1.043 190 T CA -0.752 61.570 62.100 0.370 0.000 1.003 190 T CB 1.724 70.770 68.868 0.297 0.000 1.084 190 T HN 0.714 nan 8.240 nan 0.000 0.483 191 H N 1.303 120.236 119.070 -0.229 0.000 2.667 191 H HA 0.398 4.771 4.556 -0.306 0.000 0.353 191 H C -1.678 173.539 175.328 -0.185 0.000 1.072 191 H CA -0.404 55.332 56.048 -0.520 0.000 1.214 191 H CB 1.577 30.544 29.762 -1.325 0.000 1.600 191 H HN 0.899 nan 8.280 nan 0.000 0.527 192 H N 3.471 122.285 119.070 -0.428 0.000 2.934 192 H HA 0.397 4.770 4.556 -0.305 0.000 0.340 192 H C -1.327 173.833 175.328 -0.279 0.000 1.008 192 H CA -0.409 55.507 56.048 -0.220 0.000 1.317 192 H CB 1.402 31.065 29.762 -0.165 0.000 1.670 192 H HN 0.793 nan 8.280 nan 0.000 0.516 193 A N 4.711 127.197 122.820 -0.557 0.000 2.491 193 A HA 0.177 4.313 4.320 -0.306 0.000 0.261 193 A C 0.800 178.083 177.584 -0.501 0.000 1.101 193 A CA -0.084 51.696 52.037 -0.430 0.000 0.772 193 A CB 0.304 19.148 19.000 -0.261 0.000 1.043 193 A HN 0.570 nan 8.150 nan 0.000 0.501 194 V N 2.583 122.319 119.914 -0.296 0.000 2.725 194 V HA 0.046 3.982 4.120 -0.306 0.000 0.247 194 V C 1.262 177.270 176.094 -0.143 0.000 1.058 194 V CA 2.089 64.286 62.300 -0.173 0.000 1.080 194 V CB -0.268 31.464 31.823 -0.151 0.000 0.713 194 V HN 1.162 nan 8.190 nan 0.000 0.465 195 S N -1.342 114.261 115.700 -0.162 0.000 2.800 195 S HA 0.171 4.457 4.470 -0.306 0.000 0.293 195 S C 0.435 175.000 174.600 -0.057 0.000 1.209 195 S CA 0.091 58.238 58.200 -0.088 0.000 0.884 195 S CB 0.890 64.050 63.200 -0.067 0.000 1.244 195 S HN 0.240 nan 8.310 nan 0.000 0.540 196 D N 0.599 121.032 120.400 0.055 0.000 2.269 196 D HA -0.141 4.315 4.640 -0.306 0.000 0.208 196 D C 1.037 177.408 176.300 0.120 0.000 0.963 196 D CA 1.631 55.677 54.000 0.078 0.000 0.864 196 D CB -0.606 40.249 40.800 0.091 0.000 0.936 196 D HN 0.844 nan 8.370 nan 0.000 0.505 197 H N -1.515 117.530 119.070 -0.042 0.000 2.767 197 H HA 0.542 4.915 4.556 -0.306 0.000 0.260 197 H C -0.494 174.802 175.328 -0.052 0.000 1.172 197 H CA -0.565 55.461 56.048 -0.037 0.000 1.048 197 H CB 0.083 29.830 29.762 -0.026 0.000 1.697 197 H HN 0.095 nan 8.280 nan 0.000 0.606 198 E N 0.487 120.447 120.200 -0.400 0.000 2.408 198 E HA 0.747 4.913 4.350 -0.306 0.000 0.275 198 E C -1.563 174.855 176.600 -0.304 0.000 0.935 198 E CA -1.034 55.138 56.400 -0.380 0.000 0.775 198 E CB 2.890 32.291 29.700 -0.499 0.000 1.277 198 E HN 0.403 nan 8.360 nan 0.000 0.455 199 A N 1.235 123.852 122.820 -0.338 0.000 2.574 199 A HA 0.578 4.715 4.320 -0.306 0.000 0.297 199 A C -1.064 176.217 177.584 -0.504 0.000 1.062 199 A CA -0.642 51.124 52.037 -0.451 0.000 0.686 199 A CB 1.941 20.588 19.000 -0.588 0.000 1.285 199 A HN 0.398 nan 8.150 nan 0.000 0.403 200 T N 2.417 116.688 114.554 -0.470 0.000 2.806 200 T HA 0.505 4.672 4.350 -0.306 0.000 0.290 200 T C -0.680 173.722 174.700 -0.496 0.000 0.966 200 T CA -0.070 61.785 62.100 -0.408 0.000 1.060 200 T CB 0.443 69.168 68.868 -0.239 0.000 0.927 200 T HN 0.367 nan 8.240 nan 0.000 0.485 201 L N 3.960 124.885 121.223 -0.497 0.000 2.298 201 L HA 0.526 4.682 4.340 -0.306 0.000 0.284 201 L C 0.104 176.900 176.870 -0.124 0.000 1.013 201 L CA -0.436 54.176 54.840 -0.380 0.000 0.824 201 L CB 1.205 42.897 42.059 -0.612 0.000 1.221 201 L HN 0.556 nan 8.230 nan 0.000 0.418 202 R N 3.102 123.645 120.500 0.071 0.000 2.437 202 R HA 0.503 4.660 4.340 -0.306 0.000 0.310 202 R C -1.247 175.214 176.300 0.268 0.000 0.955 202 R CA -0.375 55.789 56.100 0.107 0.000 0.851 202 R CB 1.394 31.561 30.300 -0.221 0.000 1.161 202 R HN 0.687 nan 8.270 nan 0.000 0.446 203 c N 6.420 125.190 118.600 0.283 0.000 2.281 203 c HA 0.563 4.949 4.570 -0.306 0.000 0.325 203 c C -1.028 173.058 174.090 -0.005 0.000 1.282 203 c CA -0.631 55.758 56.329 0.101 0.000 1.640 203 c CB -0.481 41.904 42.510 -0.208 0.000 2.288 203 c HN 0.888 nan 8.230 nan 0.000 0.507 204 W N 4.016 125.250 121.300 -0.109 0.000 2.551 204 W HA 0.626 5.101 4.660 -0.309 0.000 0.330 204 W C -0.053 176.483 176.519 0.028 0.000 1.063 204 W CA -0.411 56.903 57.345 -0.051 0.000 1.222 204 W CB 1.504 30.774 29.460 -0.318 0.000 1.349 204 W HN 0.883 nan 8.180 nan 0.000 0.536 205 A N 4.298 127.367 122.820 0.415 0.000 2.375 205 A HA 0.787 4.923 4.320 -0.306 0.000 0.291 205 A C -1.389 176.549 177.584 0.590 0.000 1.160 205 A CA -0.535 51.703 52.037 0.336 0.000 0.747 205 A CB 0.344 19.385 19.000 0.068 0.000 1.170 205 A HN 0.662 nan 8.150 nan 0.000 0.458 206 L N 1.402 122.922 121.223 0.495 0.000 2.319 206 L HA 0.534 4.691 4.340 -0.306 0.000 0.267 206 L C 0.863 177.914 176.870 0.302 0.000 1.011 206 L CA -0.569 54.511 54.840 0.399 0.000 0.818 206 L CB 1.931 44.160 42.059 0.282 0.000 1.316 206 L HN 1.060 nan 8.230 nan 0.000 0.432 207 S N 0.246 116.010 115.700 0.106 0.000 3.378 207 S HA -0.245 4.042 4.470 -0.306 0.000 0.365 207 S C -0.388 174.285 174.600 0.122 0.000 0.951 207 S CA 0.737 58.957 58.200 0.033 0.000 1.274 207 S CB -2.568 60.662 63.200 0.050 0.000 0.915 207 S HN 0.498 nan 8.310 nan 0.000 0.513 208 F N -1.753 118.272 119.950 0.125 0.000 2.483 208 F HA 0.905 5.247 4.527 -0.308 0.000 0.329 208 F C -0.274 175.721 175.800 0.324 0.000 1.064 208 F CA -1.939 56.100 58.000 0.065 0.000 0.986 208 F CB 0.744 39.573 39.000 -0.285 0.000 1.218 208 F HN 0.185 nan 8.300 nan 0.000 0.484 209 Y N 2.344 122.917 120.300 0.456 0.000 2.436 209 Y HA 0.456 4.820 4.550 -0.310 0.000 0.327 209 Y C -2.931 173.268 175.900 0.499 0.000 1.138 209 Y CA -2.325 56.055 58.100 0.467 0.000 1.042 209 Y CB 2.257 40.905 38.460 0.313 0.000 1.302 209 Y HN 0.524 nan 8.280 nan 0.000 0.439 210 P HA 0.180 nan 4.420 nan 0.000 0.286 210 P C -0.060 177.191 177.300 -0.082 0.000 1.293 210 P CA 0.498 63.190 63.100 -0.680 0.000 0.770 210 P CB 0.924 32.295 31.700 -0.549 0.000 1.206 211 A N -0.886 121.664 122.820 -0.450 0.000 2.015 211 A HA -0.114 4.022 4.320 -0.306 0.000 0.219 211 A C 1.154 178.723 177.584 -0.024 0.000 1.163 211 A CA 1.017 52.768 52.037 -0.476 0.000 0.646 211 A CB -1.134 17.133 19.000 -1.221 0.000 0.806 211 A HN 0.601 nan 8.150 nan 0.000 0.448 212 E N -0.114 120.029 120.200 -0.095 0.000 2.480 212 E HA 0.355 4.521 4.350 -0.306 0.000 0.258 212 E C -0.480 176.112 176.600 -0.014 0.000 0.984 212 E CA 0.562 56.913 56.400 -0.083 0.000 0.930 212 E CB -0.014 29.600 29.700 -0.144 0.000 0.936 212 E HN 0.422 nan 8.360 nan 0.000 0.466 213 I N 2.620 123.160 120.570 -0.050 0.000 2.897 213 I HA 0.276 4.262 4.170 -0.306 0.000 0.299 213 I C -1.461 174.598 176.117 -0.096 0.000 1.527 213 I CA -0.355 60.895 61.300 -0.083 0.000 0.979 213 I CB 2.191 40.016 38.000 -0.291 0.000 1.360 213 I HN 0.454 nan 8.210 nan 0.000 0.495 214 T N 6.231 120.728 114.554 -0.095 0.000 2.847 214 T HA 0.543 4.709 4.350 -0.306 0.000 0.291 214 T C -1.195 173.455 174.700 -0.082 0.000 0.998 214 T CA -0.270 61.785 62.100 -0.076 0.000 0.967 214 T CB 1.200 70.035 68.868 -0.056 0.000 0.954 214 T HN 0.312 nan 8.240 nan 0.000 0.441 215 L N 3.536 124.710 121.223 -0.082 0.000 2.349 215 L HA 0.797 4.954 4.340 -0.306 0.000 0.278 215 L C -0.447 176.386 176.870 -0.063 0.000 0.996 215 L CA 0.217 55.001 54.840 -0.093 0.000 0.825 215 L CB 1.708 43.706 42.059 -0.101 0.000 1.243 215 L HN 0.637 nan 8.230 nan 0.000 0.412 216 T N 2.994 117.505 114.554 -0.072 0.000 2.883 216 T HA 0.517 4.683 4.350 -0.306 0.000 0.301 216 T C -1.731 172.967 174.700 -0.003 0.000 1.158 216 T CA -0.284 61.818 62.100 0.002 0.000 1.007 216 T CB 1.030 69.910 68.868 0.020 0.000 1.186 216 T HN 0.490 nan 8.240 nan 0.000 0.499 217 W N 1.477 122.859 121.300 0.136 0.000 2.666 217 W HA 0.662 5.137 4.660 -0.307 0.000 0.334 217 W C -0.089 176.538 176.519 0.179 0.000 1.051 217 W CA -0.526 56.936 57.345 0.195 0.000 1.224 217 W CB 1.609 31.176 29.460 0.178 0.000 1.405 217 W HN 0.424 nan 8.180 nan 0.000 0.513 218 Q N 2.046 122.176 119.800 0.551 0.000 2.423 218 Q HA 0.502 4.658 4.340 -0.306 0.000 0.278 218 Q C -0.992 175.134 176.000 0.210 0.000 1.097 218 Q CA -1.337 54.642 55.803 0.294 0.000 0.809 218 Q CB 3.220 32.078 28.738 0.199 0.000 1.391 218 Q HN 0.371 nan 8.270 nan 0.000 0.428 219 R N 1.638 122.123 120.500 -0.025 0.000 2.409 219 R HA 0.197 4.353 4.340 -0.306 0.000 0.313 219 R C -1.154 175.050 176.300 -0.160 0.000 0.953 219 R CA -0.152 55.741 56.100 -0.345 0.000 0.849 219 R CB 0.571 30.547 30.300 -0.540 0.000 1.171 219 R HN 0.656 nan 8.270 nan 0.000 0.458 220 D N 3.547 123.878 120.400 -0.114 0.000 2.772 220 D HA -0.166 4.290 4.640 -0.306 0.000 0.233 220 D C 0.754 177.050 176.300 -0.005 0.000 1.143 220 D CA 1.872 55.846 54.000 -0.044 0.000 0.700 220 D CB -1.155 39.609 40.800 -0.059 0.000 1.076 220 D HN 1.060 nan 8.370 nan 0.000 0.430 221 G N -0.758 108.063 108.800 0.035 0.000 2.175 221 G HA2 -0.350 3.427 3.960 -0.306 0.000 0.265 221 G HA3 -0.350 3.427 3.960 -0.306 0.000 0.265 221 G C -0.043 174.854 174.900 -0.005 0.000 0.979 221 G CA 0.710 45.832 45.100 0.037 0.000 0.663 221 G HN 0.526 nan 8.290 nan 0.000 0.533 222 E N 1.344 121.541 120.200 -0.005 0.000 2.175 222 E HA 0.398 4.564 4.350 -0.306 0.000 0.278 222 E C -0.802 175.804 176.600 0.010 0.000 0.969 222 E CA -0.958 55.436 56.400 -0.011 0.000 0.796 222 E CB 1.189 30.881 29.700 -0.015 0.000 1.104 222 E HN 0.234 nan 8.360 nan 0.000 0.395 223 D N 2.304 122.704 120.400 0.001 0.000 2.525 223 D HA -0.052 4.405 4.640 -0.306 0.000 0.235 223 D C 0.423 176.757 176.300 0.057 0.000 1.137 223 D CA 0.582 54.597 54.000 0.025 0.000 0.868 223 D CB 0.552 41.352 40.800 -0.000 0.000 1.180 223 D HN 0.250 nan 8.370 nan 0.000 0.465 224 Q N 1.247 121.111 119.800 0.107 0.000 2.182 224 Q HA 0.073 4.230 4.340 -0.306 0.000 0.270 224 Q C 0.937 176.997 176.000 0.100 0.000 0.861 224 Q CA -0.057 55.815 55.803 0.115 0.000 1.098 224 Q CB 0.391 29.242 28.738 0.188 0.000 1.188 224 Q HN 0.505 nan 8.270 nan 0.000 0.464 225 T N -0.027 114.570 114.554 0.071 0.000 2.620 225 T HA -0.294 3.872 4.350 -0.306 0.000 0.267 225 T C 1.688 176.412 174.700 0.041 0.000 1.044 225 T CA 1.653 63.785 62.100 0.053 0.000 1.161 225 T CB -0.007 68.877 68.868 0.027 0.000 0.862 225 T HN 0.305 nan 8.240 nan 0.000 0.438 226 Q N 0.831 120.649 119.800 0.031 0.000 2.369 226 Q HA -0.020 4.136 4.340 -0.306 0.000 0.206 226 Q C 0.656 176.668 176.000 0.020 0.000 0.963 226 Q CA 1.003 56.818 55.803 0.020 0.000 0.894 226 Q CB 0.099 28.845 28.738 0.014 0.000 0.965 226 Q HN 0.628 nan 8.270 nan 0.000 0.475 227 D N -0.935 119.484 120.400 0.032 0.000 2.501 227 D HA 0.078 4.535 4.640 -0.306 0.000 0.226 227 D C -0.854 175.455 176.300 0.015 0.000 1.198 227 D CA 0.099 54.111 54.000 0.019 0.000 0.830 227 D CB 0.972 41.788 40.800 0.027 0.000 1.014 227 D HN -0.109 nan 8.370 nan 0.000 0.496 228 T N 0.463 115.041 114.554 0.041 0.000 2.807 228 T HA 0.230 4.397 4.350 -0.306 0.000 0.279 228 T C -0.495 174.238 174.700 0.055 0.000 0.993 228 T CA -0.656 61.485 62.100 0.069 0.000 0.970 228 T CB 2.144 71.107 68.868 0.157 0.000 0.950 228 T HN -0.016 nan 8.240 nan 0.000 0.441 229 E N 2.867 123.111 120.200 0.073 0.000 2.130 229 E HA 0.403 4.569 4.350 -0.306 0.000 0.284 229 E C -1.257 175.352 176.600 0.014 0.000 1.018 229 E CA -0.678 55.754 56.400 0.053 0.000 0.817 229 E CB 0.561 30.338 29.700 0.128 0.000 1.078 229 E HN 0.302 nan 8.360 nan 0.000 0.396 230 L N 6.608 127.765 121.223 -0.109 0.000 2.343 230 L HA 0.322 4.479 4.340 -0.306 0.000 0.278 230 L C -0.844 175.800 176.870 -0.376 0.000 0.996 230 L CA -0.816 53.902 54.840 -0.202 0.000 0.831 230 L CB 1.436 43.439 42.059 -0.093 0.000 1.232 230 L HN 0.346 nan 8.230 nan 0.000 0.413 231 V N 1.931 121.439 119.914 -0.677 0.000 2.904 231 V HA 0.560 4.496 4.120 -0.306 0.000 0.305 231 V C 0.152 176.029 176.094 -0.363 0.000 1.067 231 V CA -0.715 61.206 62.300 -0.632 0.000 1.044 231 V CB 1.279 32.491 31.823 -1.018 0.000 1.050 231 V HN 0.945 nan 8.190 nan 0.000 0.475 232 E N 1.630 121.684 120.200 -0.243 0.000 2.360 232 E HA 0.161 4.328 4.350 -0.306 0.000 0.269 232 E C -0.078 176.467 176.600 -0.091 0.000 1.022 232 E CA -0.390 55.927 56.400 -0.139 0.000 0.887 232 E CB 0.656 30.297 29.700 -0.100 0.000 0.990 232 E HN 0.772 nan 8.360 nan 0.000 0.426 233 T N 4.585 119.121 114.554 -0.030 0.000 2.891 233 T HA -0.008 4.159 4.350 -0.306 0.000 0.296 233 T C 0.068 174.830 174.700 0.104 0.000 1.025 233 T CA 0.330 62.474 62.100 0.073 0.000 1.149 233 T CB -0.021 68.896 68.868 0.082 0.000 1.007 233 T HN 0.555 nan 8.240 nan 0.000 0.528 234 R N 3.527 124.130 120.500 0.173 0.000 2.795 234 R HA 0.595 4.751 4.340 -0.306 0.000 0.275 234 R C -3.245 173.183 176.300 0.213 0.000 0.981 234 R CA -2.501 53.701 56.100 0.170 0.000 0.917 234 R CB 1.526 31.880 30.300 0.090 0.000 1.202 234 R HN 0.266 nan 8.270 nan 0.000 0.469 235 P HA 0.099 nan 4.420 nan 0.000 0.281 235 P C -0.073 177.134 177.300 -0.156 0.000 1.252 235 P CA -0.167 62.827 63.100 -0.177 0.000 0.778 235 P CB 1.728 33.367 31.700 -0.102 0.000 0.895 236 A N 3.326 125.994 122.820 -0.254 0.000 2.119 236 A HA 0.279 4.415 4.320 -0.306 0.000 0.216 236 A C 1.681 179.197 177.584 -0.112 0.000 1.152 236 A CA 1.311 53.268 52.037 -0.134 0.000 0.708 236 A CB -1.193 17.723 19.000 -0.140 0.000 0.805 236 A HN 0.691 nan 8.150 nan 0.000 0.460 237 G N -0.109 108.598 108.800 -0.155 0.000 2.195 237 G HA2 -0.247 3.530 3.960 -0.306 0.000 0.224 237 G HA3 -0.247 3.530 3.960 -0.306 0.000 0.224 237 G C 0.232 175.072 174.900 -0.101 0.000 0.990 237 G CA 0.764 45.801 45.100 -0.105 0.000 0.639 237 G HN 0.881 nan 8.290 nan 0.000 0.514 238 D N -0.638 119.687 120.400 -0.125 0.000 2.571 238 D HA 0.458 4.914 4.640 -0.306 0.000 0.239 238 D C 1.592 177.825 176.300 -0.112 0.000 1.267 238 D CA 0.517 54.460 54.000 -0.096 0.000 0.823 238 D CB -0.238 40.517 40.800 -0.075 0.000 1.056 238 D HN 1.527 nan 8.370 nan 0.000 0.494 239 G N 0.196 108.897 108.800 -0.165 0.000 2.234 239 G HA2 -0.271 3.506 3.960 -0.306 0.000 0.235 239 G HA3 -0.271 3.506 3.960 -0.306 0.000 0.235 239 G C 0.565 175.342 174.900 -0.205 0.000 0.997 239 G CA 0.431 45.445 45.100 -0.144 0.000 0.623 239 G HN 0.829 nan 8.290 nan 0.000 0.514 240 T N -1.373 113.015 114.554 -0.277 0.000 2.923 240 T HA 0.802 4.968 4.350 -0.306 0.000 0.281 240 T C -0.099 174.185 174.700 -0.694 0.000 0.995 240 T CA -0.652 61.292 62.100 -0.260 0.000 0.985 240 T CB 2.080 70.881 68.868 -0.111 0.000 1.114 240 T HN 0.415 nan 8.240 nan 0.000 0.548 241 F N -0.341 119.339 119.950 -0.450 0.000 2.631 241 F HA 0.630 4.946 4.527 -0.352 0.000 0.328 241 F C 0.304 175.575 175.800 -0.882 0.000 1.067 241 F CA -0.962 56.656 58.000 -0.638 0.000 0.969 241 F CB 2.340 40.919 39.000 -0.702 0.000 1.332 241 F HN 0.614 nan 8.300 nan 0.000 0.490 242 Q N 0.764 120.470 119.800 -0.157 0.000 2.501 242 Q HA 0.676 4.833 4.340 -0.306 0.000 0.288 242 Q C -1.597 174.642 176.000 0.398 0.000 1.051 242 Q CA -1.385 54.546 55.803 0.214 0.000 0.788 242 Q CB 3.842 32.751 28.738 0.284 0.000 1.469 242 Q HN 0.550 nan 8.270 nan 0.000 0.416 243 K N 1.021 121.693 120.400 0.453 0.000 2.610 243 K HA 0.443 4.579 4.320 -0.306 0.000 0.278 243 K C -2.100 174.565 176.600 0.108 0.000 0.964 243 K CA -0.591 55.807 56.287 0.186 0.000 0.859 243 K CB 1.818 34.434 32.500 0.194 0.000 1.434 243 K HN 0.770 nan 8.250 nan 0.000 0.410 244 W N 1.162 122.344 121.300 -0.196 0.000 3.107 244 W HA 0.815 5.298 4.660 -0.296 0.000 0.331 244 W C -1.928 174.459 176.519 -0.220 0.000 1.204 244 W CA -1.043 56.073 57.345 -0.382 0.000 1.184 244 W CB 1.343 30.202 29.460 -1.003 0.000 1.421 244 W HN 0.687 nan 8.180 nan 0.000 0.544 245 A N 1.573 124.566 122.820 0.288 0.000 2.371 245 A HA 0.920 5.056 4.320 -0.306 0.000 0.311 245 A C -1.292 176.670 177.584 0.630 0.000 1.068 245 A CA -0.509 51.743 52.037 0.358 0.000 0.744 245 A CB 1.386 20.521 19.000 0.225 0.000 1.239 245 A HN 1.360 nan 8.150 nan 0.000 0.435 246 A N 1.102 124.219 122.820 0.495 0.000 2.475 246 A HA 0.852 4.988 4.320 -0.306 0.000 0.301 246 A C -0.660 176.862 177.584 -0.103 0.000 1.059 246 A CA -0.206 51.956 52.037 0.208 0.000 0.710 246 A CB 1.536 20.616 19.000 0.132 0.000 1.288 246 A HN 2.190 nan 8.150 nan 0.000 0.408 247 V N -0.741 118.892 119.914 -0.469 0.000 2.925 247 V HA 0.778 4.714 4.120 -0.306 0.000 0.311 247 V C -0.567 175.216 176.094 -0.519 0.000 1.104 247 V CA -0.886 61.107 62.300 -0.512 0.000 0.954 247 V CB 1.275 32.641 31.823 -0.761 0.000 1.022 247 V HN 0.712 nan 8.190 nan 0.000 0.427 248 V N 3.801 123.496 119.914 -0.366 0.000 2.406 248 V HA 0.461 4.398 4.120 -0.306 0.000 0.272 248 V C 0.111 175.973 176.094 -0.388 0.000 1.043 248 V CA -0.219 61.875 62.300 -0.343 0.000 0.915 248 V CB 1.392 33.082 31.823 -0.222 0.000 0.988 248 V HN 0.747 nan 8.190 nan 0.000 0.466 249 V N 7.926 127.566 119.914 -0.457 0.000 2.513 249 V HA 0.394 4.331 4.120 -0.306 0.000 0.299 249 V C -2.381 173.574 176.094 -0.231 0.000 1.035 249 V CA -2.186 59.861 62.300 -0.423 0.000 0.889 249 V CB 2.110 33.566 31.823 -0.612 0.000 0.988 249 V HN 0.729 nan 8.190 nan 0.000 0.440 250 P HA 0.186 nan 4.420 nan 0.000 0.276 250 P C -0.237 177.047 177.300 -0.026 0.000 1.243 250 P CA -0.018 63.053 63.100 -0.049 0.000 0.768 250 P CB 0.439 32.157 31.700 0.029 0.000 0.856 251 S N 2.870 118.547 115.700 -0.039 0.000 2.593 251 S HA 0.248 4.535 4.470 -0.306 0.000 0.300 251 S C 1.633 176.258 174.600 0.042 0.000 1.267 251 S CA 1.282 59.483 58.200 0.002 0.000 1.065 251 S CB -0.613 62.593 63.200 0.010 0.000 0.807 251 S HN 0.909 nan 8.310 nan 0.000 0.499 252 G N 2.770 111.605 108.800 0.059 0.000 2.195 252 G HA2 -0.218 3.558 3.960 -0.306 0.000 0.224 252 G HA3 -0.218 3.558 3.960 -0.306 0.000 0.224 252 G C 0.328 175.285 174.900 0.095 0.000 0.990 252 G CA 0.144 45.288 45.100 0.072 0.000 0.639 252 G HN 0.645 nan 8.290 nan 0.000 0.514 253 Q N -0.364 119.505 119.800 0.115 0.000 2.179 253 Q HA 0.302 4.458 4.340 -0.306 0.000 0.213 253 Q C 1.663 177.826 176.000 0.270 0.000 0.833 253 Q CA 0.095 56.003 55.803 0.175 0.000 0.990 253 Q CB 0.406 29.268 28.738 0.206 0.000 1.132 253 Q HN 0.507 nan 8.270 nan 0.000 0.493 254 E N 1.449 121.774 120.200 0.208 0.000 2.097 254 E HA -0.291 3.875 4.350 -0.306 0.000 0.196 254 E C 1.772 178.591 176.600 0.365 0.000 1.000 254 E CA 1.965 58.515 56.400 0.250 0.000 0.804 254 E CB -0.046 29.794 29.700 0.232 0.000 0.740 254 E HN 0.460 nan 8.360 nan 0.000 0.454 255 Q N 0.628 120.599 119.800 0.286 0.000 2.291 255 Q HA -0.164 3.993 4.340 -0.306 0.000 0.206 255 Q C 1.513 177.639 176.000 0.211 0.000 0.976 255 Q CA 1.558 57.505 55.803 0.240 0.000 0.875 255 Q CB -0.337 28.500 28.738 0.164 0.000 0.927 255 Q HN 0.311 nan 8.270 nan 0.000 0.450 256 R N -1.087 119.528 120.500 0.191 0.000 2.310 256 R HA 0.123 4.280 4.340 -0.306 0.000 0.202 256 R C -0.538 175.758 176.300 -0.005 0.000 0.933 256 R CA -0.079 56.050 56.100 0.048 0.000 1.054 256 R CB -0.013 30.245 30.300 -0.071 0.000 0.985 256 R HN 0.188 nan 8.270 nan 0.000 0.489 257 Y N 1.719 122.134 120.300 0.192 0.000 2.342 257 Y HA 0.292 4.658 4.550 -0.307 0.000 0.334 257 Y C 0.493 176.659 175.900 0.443 0.000 1.067 257 Y CA -0.494 57.788 58.100 0.303 0.000 1.128 257 Y CB 1.963 40.547 38.460 0.206 0.000 1.200 257 Y HN -0.002 nan 8.280 nan 0.000 0.464 258 T N -0.664 114.250 114.554 0.600 0.000 2.876 258 T HA 0.470 4.637 4.350 -0.306 0.000 0.289 258 T C -0.955 173.805 174.700 0.100 0.000 1.014 258 T CA -0.871 61.407 62.100 0.297 0.000 0.986 258 T CB 1.144 70.089 68.868 0.128 0.000 1.021 258 T HN 0.770 nan 8.240 nan 0.000 0.458 259 c N 4.128 122.457 118.600 -0.450 0.000 2.319 259 c HA 0.600 4.986 4.570 -0.306 0.000 0.335 259 c C -0.361 173.393 174.090 -0.561 0.000 1.274 259 c CA -0.366 55.472 56.329 -0.819 0.000 1.806 259 c CB -0.694 41.103 42.510 -1.188 0.000 2.329 259 c HN 1.001 nan 8.230 nan 0.000 0.524 260 H N 4.120 123.026 119.070 -0.274 0.000 2.489 260 H HA 0.544 4.916 4.556 -0.307 0.000 0.343 260 H C -0.875 174.362 175.328 -0.153 0.000 1.086 260 H CA -0.363 55.594 56.048 -0.152 0.000 1.198 260 H CB 1.901 31.611 29.762 -0.086 0.000 1.490 260 H HN 0.517 nan 8.280 nan 0.000 0.504 261 V N 3.922 123.807 119.914 -0.048 0.000 2.444 261 V HA 0.229 4.165 4.120 -0.306 0.000 0.294 261 V C -0.283 175.793 176.094 -0.029 0.000 1.022 261 V CA -0.748 61.512 62.300 -0.067 0.000 0.850 261 V CB 1.930 33.696 31.823 -0.094 0.000 0.992 261 V HN 0.729 nan 8.190 nan 0.000 0.426 262 Q N 3.019 122.799 119.800 -0.033 0.000 2.330 262 Q HA 0.687 4.843 4.340 -0.306 0.000 0.269 262 Q C -1.330 174.676 176.000 0.011 0.000 1.022 262 Q CA -0.660 55.136 55.803 -0.012 0.000 0.796 262 Q CB 2.712 31.436 28.738 -0.024 0.000 1.271 262 Q HN 0.888 nan 8.270 nan 0.000 0.450 263 H N -0.101 118.914 119.070 -0.092 0.000 3.079 263 H HA 0.057 4.426 4.556 -0.311 0.000 0.356 263 H C 0.063 175.365 175.328 -0.043 0.000 1.221 263 H CA -0.343 55.646 56.048 -0.098 0.000 1.185 263 H CB 1.621 31.299 29.762 -0.139 0.000 1.882 263 H HN 0.723 nan 8.280 nan 0.000 0.543 264 E N 2.299 122.136 120.200 -0.605 0.000 2.171 264 E HA -0.133 4.033 4.350 -0.306 0.000 0.197 264 E C 1.368 177.928 176.600 -0.067 0.000 0.997 264 E CA 1.625 57.837 56.400 -0.313 0.000 0.810 264 E CB -0.319 29.160 29.700 -0.369 0.000 0.738 264 E HN 0.764 nan 8.360 nan 0.000 0.467 265 G N 0.080 108.968 108.800 0.147 0.000 3.088 265 G HA2 0.123 3.900 3.960 -0.306 0.000 0.212 265 G HA3 0.123 3.900 3.960 -0.306 0.000 0.212 265 G C 0.194 175.205 174.900 0.185 0.000 1.173 265 G CA -0.291 44.960 45.100 0.253 0.000 0.779 265 G HN 0.051 nan 8.290 nan 0.000 0.540 266 L N 1.404 122.714 121.223 0.144 0.000 2.287 266 L HA 0.303 4.459 4.340 -0.306 0.000 0.287 266 L C -0.817 176.084 176.870 0.052 0.000 1.022 266 L CA -1.921 52.972 54.840 0.089 0.000 0.814 266 L CB 2.302 44.407 42.059 0.077 0.000 1.217 266 L HN -0.061 nan 8.230 nan 0.000 0.420 267 P HA -0.123 nan 4.420 nan 0.000 0.216 267 P C -0.057 177.255 177.300 0.020 0.000 1.150 267 P CA 1.322 64.439 63.100 0.028 0.000 0.837 267 P CB 0.425 32.141 31.700 0.027 0.000 0.786 268 K N -0.837 119.575 120.400 0.021 0.000 2.435 268 K HA 0.511 4.647 4.320 -0.306 0.000 0.251 268 K C -2.821 173.789 176.600 0.016 0.000 0.954 268 K CA -2.384 53.913 56.287 0.016 0.000 0.820 268 K CB 1.853 34.361 32.500 0.013 0.000 1.292 268 K HN -0.218 nan 8.250 nan 0.000 0.436 269 P HA 0.117 nan 4.420 nan 0.000 0.271 269 P C -0.941 176.364 177.300 0.008 0.000 1.216 269 P CA -0.186 62.925 63.100 0.018 0.000 0.771 269 P CB 0.489 32.208 31.700 0.032 0.000 0.864 270 L N 2.523 123.738 121.223 -0.013 0.000 2.350 270 L HA 0.396 4.553 4.340 -0.306 0.000 0.275 270 L C 0.469 177.268 176.870 -0.118 0.000 1.099 270 L CA 0.115 54.926 54.840 -0.048 0.000 0.808 270 L CB 0.795 42.823 42.059 -0.052 0.000 1.149 270 L HN 0.301 nan 8.230 nan 0.000 0.442 271 T N 4.204 118.666 114.554 -0.154 0.000 2.864 271 T HA 0.571 4.737 4.350 -0.306 0.000 0.299 271 T C -0.368 174.205 174.700 -0.211 0.000 1.011 271 T CA -0.434 61.482 62.100 -0.308 0.000 0.975 271 T CB 0.813 69.543 68.868 -0.230 0.000 0.962 271 T HN 0.257 nan 8.240 nan 0.000 0.448 272 L N 2.879 123.956 121.223 -0.245 0.000 2.334 272 L HA 0.767 4.924 4.340 -0.306 0.000 0.273 272 L C 0.138 176.986 176.870 -0.037 0.000 1.013 272 L CA -1.101 53.669 54.840 -0.117 0.000 0.816 272 L CB 1.988 43.985 42.059 -0.105 0.000 1.278 272 L HN 0.386 nan 8.230 nan 0.000 0.431 273 R N 1.558 122.098 120.500 0.068 0.000 2.584 273 R HA 0.224 4.380 4.340 -0.306 0.000 0.276 273 R C -1.660 174.783 176.300 0.239 0.000 1.046 273 R CA -0.642 55.578 56.100 0.199 0.000 0.906 273 R CB 2.055 32.443 30.300 0.147 0.000 1.215 273 R HN 0.715 nan 8.270 nan 0.000 0.449 274 W N 6.174 127.600 121.300 0.211 0.000 2.303 274 W HA 0.167 4.643 4.660 -0.308 0.000 0.318 274 W C -0.720 175.868 176.519 0.115 0.000 1.362 274 W CA 0.670 58.117 57.345 0.170 0.000 1.234 274 W CB 0.556 30.142 29.460 0.211 0.000 1.248 274 W HN 0.849 nan 8.180 nan 0.000 0.546 275 E N 0.000 120.006 120.200 -0.324 0.000 2.725 275 E HA 0.000 4.166 4.350 -0.306 0.000 0.291 275 E CA 0.000 56.311 56.400 -0.148 0.000 0.976 275 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440