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 3for_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.112 176.117 -0.009 0.000 1.063 1 I CA 0.000 61.268 61.300 -0.054 0.000 1.566 1 I CB 0.000 37.853 38.000 -0.245 0.000 1.214 2 T N 2.023 116.562 114.554 -0.024 0.000 2.780 2 T HA 0.754 5.110 4.350 0.010 0.000 0.294 2 T C 0.159 174.853 174.700 -0.009 0.000 0.949 2 T CA 0.335 62.434 62.100 -0.002 0.000 1.074 2 T CB 1.059 69.925 68.868 -0.003 0.000 0.910 2 T HN 1.116 nan 8.240 nan 0.000 0.501 3 G N 1.237 110.047 108.800 0.016 0.000 2.428 3 G HA2 0.510 4.476 3.960 0.010 0.000 0.305 3 G HA3 0.510 4.476 3.960 0.010 0.000 0.305 3 G C -1.195 173.744 174.900 0.065 0.000 1.260 3 G CA -0.576 44.542 45.100 0.030 0.000 0.853 3 G HN 0.664 nan 8.290 nan 0.000 0.480 4 T N 0.141 114.763 114.554 0.113 0.000 2.824 4 T HA 0.593 4.949 4.350 0.010 0.000 0.280 4 T C 0.294 175.079 174.700 0.142 0.000 0.995 4 T CA -0.128 62.046 62.100 0.122 0.000 1.009 4 T CB 0.768 69.722 68.868 0.143 0.000 0.955 4 T HN 0.596 nan 8.240 nan 0.000 0.452 5 S N 3.502 119.261 115.700 0.099 0.000 2.533 5 S HA 0.450 4.926 4.470 0.010 0.000 0.282 5 S C 0.564 175.234 174.600 0.117 0.000 1.304 5 S CA -0.530 57.726 58.200 0.093 0.000 1.063 5 S CB 0.422 63.649 63.200 0.046 0.000 0.881 5 S HN 0.930 nan 8.310 nan 0.000 0.493 6 T N -0.939 113.705 114.554 0.149 0.000 2.831 6 T HA 0.729 5.085 4.350 0.010 0.000 0.287 6 T C -0.864 173.903 174.700 0.112 0.000 1.070 6 T CA -0.843 61.350 62.100 0.155 0.000 1.010 6 T CB 1.043 70.077 68.868 0.277 0.000 1.264 6 T HN 0.254 nan 8.240 nan 0.000 0.532 7 V N 0.917 120.880 119.914 0.081 0.000 2.409 7 V HA 0.725 4.851 4.120 0.010 0.000 0.290 7 V C 0.732 176.842 176.094 0.026 0.000 1.017 7 V CA -0.481 61.847 62.300 0.046 0.000 0.841 7 V CB 1.029 32.869 31.823 0.028 0.000 1.003 7 V HN 1.297 nan 8.190 nan 0.000 0.426 8 G N 2.419 111.238 108.800 0.032 0.000 2.531 8 G HA2 0.689 4.655 3.960 0.010 0.000 0.313 8 G HA3 0.689 4.655 3.960 0.010 0.000 0.313 8 G C -1.115 173.788 174.900 0.005 0.000 1.238 8 G CA -0.667 44.463 45.100 0.051 0.000 0.994 8 G HN 0.731 nan 8.290 nan 0.000 0.493 9 V N -0.698 119.223 119.914 0.012 0.000 2.841 9 V HA 0.939 5.065 4.120 0.010 0.000 0.310 9 V C 0.182 176.055 176.094 -0.368 0.000 1.090 9 V CA 0.583 62.827 62.300 -0.094 0.000 0.930 9 V CB 1.720 33.561 31.823 0.030 0.000 1.014 9 V HN 1.514 nan 8.190 nan 0.000 0.425 10 G N 4.678 113.166 108.800 -0.520 0.000 2.731 10 G HA2 0.648 4.614 3.960 0.010 0.000 0.309 10 G HA3 0.648 4.614 3.960 0.010 0.000 0.309 10 G C -1.658 172.942 174.900 -0.500 0.000 1.273 10 G CA -0.901 43.671 45.100 -0.880 0.000 0.798 10 G HN 0.833 nan 8.290 nan 0.000 0.509 11 R N -0.436 119.882 120.500 -0.305 0.000 2.575 11 R HA 0.593 4.939 4.340 0.010 0.000 0.293 11 R C 0.372 176.603 176.300 -0.115 0.000 0.983 11 R CA -0.218 55.841 56.100 -0.068 0.000 0.887 11 R CB 1.581 31.979 30.300 0.164 0.000 1.184 11 R HN 0.873 nan 8.270 nan 0.000 0.445 12 G N 0.922 109.639 108.800 -0.138 0.000 2.563 12 G HA2 0.156 4.122 3.960 0.010 0.000 0.283 12 G HA3 0.156 4.122 3.960 0.010 0.000 0.283 12 G C 0.845 175.710 174.900 -0.058 0.000 1.309 12 G CA -0.577 44.434 45.100 -0.147 0.000 1.022 12 G HN 0.405 nan 8.290 nan 0.000 0.501 13 V N -0.073 119.817 119.914 -0.041 0.000 2.469 13 V HA -0.125 4.001 4.120 0.010 0.000 0.251 13 V C 2.412 178.524 176.094 0.030 0.000 1.064 13 V CA 1.345 63.648 62.300 0.007 0.000 1.066 13 V CB -0.553 31.281 31.823 0.019 0.000 0.667 13 V HN 0.448 nan 8.190 nan 0.000 0.461 14 L N 0.230 121.469 121.223 0.028 0.000 2.627 14 L HA 0.322 4.668 4.340 0.010 0.000 0.232 14 L C 1.676 178.560 176.870 0.023 0.000 1.150 14 L CA 0.721 55.580 54.840 0.031 0.000 0.917 14 L CB -0.490 41.590 42.059 0.036 0.000 1.104 14 L HN 0.538 nan 8.230 nan 0.000 0.445 15 G N 0.641 109.453 108.800 0.021 0.000 2.143 15 G HA2 -0.260 3.706 3.960 0.010 0.000 0.249 15 G HA3 -0.260 3.706 3.960 0.010 0.000 0.249 15 G C -0.038 174.874 174.900 0.020 0.000 0.981 15 G CA 0.335 45.453 45.100 0.031 0.000 0.665 15 G HN 0.554 nan 8.290 nan 0.000 0.528 16 D N 0.049 120.444 120.400 -0.009 0.000 2.255 16 D HA 0.433 5.079 4.640 0.010 0.000 0.249 16 D C 0.205 176.470 176.300 -0.057 0.000 1.078 16 D CA -0.435 53.545 54.000 -0.032 0.000 0.896 16 D CB 1.188 41.957 40.800 -0.053 0.000 1.194 16 D HN 0.421 nan 8.370 nan 0.000 0.429 17 Q N 1.038 120.820 119.800 -0.030 0.000 2.259 17 Q HA 0.289 4.635 4.340 0.010 0.000 0.249 17 Q C -0.569 175.351 176.000 -0.133 0.000 0.914 17 Q CA -0.625 55.167 55.803 -0.018 0.000 0.904 17 Q CB 0.812 29.605 28.738 0.093 0.000 1.213 17 Q HN 0.595 nan 8.270 nan 0.000 0.428 18 K N 2.087 122.366 120.400 -0.202 0.000 2.575 18 K HA 0.399 4.725 4.320 0.010 0.000 0.279 18 K C -1.367 175.110 176.600 -0.205 0.000 0.969 18 K CA -0.944 55.166 56.287 -0.295 0.000 0.868 18 K CB 0.958 33.042 32.500 -0.694 0.000 1.457 18 K HN 0.472 nan 8.250 nan 0.000 0.426 19 N N 1.645 120.284 118.700 -0.101 0.000 2.509 19 N HA 0.505 5.251 4.740 0.010 0.000 0.287 19 N C -0.181 175.340 175.510 0.019 0.000 1.121 19 N CA -0.418 52.612 53.050 -0.034 0.000 0.977 19 N CB 1.089 39.585 38.487 0.014 0.000 1.167 19 N HN 0.600 nan 8.380 nan 0.000 0.476 20 I N -1.805 118.748 120.570 -0.028 0.000 2.647 20 I HA 0.479 4.655 4.170 0.010 0.000 0.295 20 I C -0.751 175.369 176.117 0.004 0.000 1.078 20 I CA -1.119 60.182 61.300 0.001 0.000 1.048 20 I CB 1.914 39.845 38.000 -0.115 0.000 1.239 20 I HN 0.130 nan 8.210 nan 0.000 0.421 21 N N 3.267 121.990 118.700 0.037 0.000 2.442 21 N HA 0.444 5.190 4.740 0.010 0.000 0.265 21 N C -0.254 175.317 175.510 0.101 0.000 1.138 21 N CA -0.040 53.034 53.050 0.041 0.000 0.956 21 N CB 1.166 39.638 38.487 -0.024 0.000 1.067 21 N HN 0.843 nan 8.380 nan 0.000 0.474 22 T N -1.468 113.143 114.554 0.094 0.000 2.858 22 T HA 0.620 4.976 4.350 0.010 0.000 0.285 22 T C -0.360 174.449 174.700 0.182 0.000 1.052 22 T CA -0.805 61.377 62.100 0.137 0.000 1.009 22 T CB 1.617 70.619 68.868 0.222 0.000 1.241 22 T HN 0.173 nan 8.240 nan 0.000 0.542 23 T N 1.329 116.033 114.554 0.249 0.000 2.879 23 T HA 0.455 4.811 4.350 0.010 0.000 0.290 23 T C -1.899 172.997 174.700 0.328 0.000 0.993 23 T CA -0.457 61.785 62.100 0.238 0.000 0.975 23 T CB 0.845 69.799 68.868 0.144 0.000 0.981 23 T HN 0.623 nan 8.240 nan 0.000 0.439 24 Y N 2.437 122.815 120.300 0.131 0.000 2.326 24 Y HA 0.601 5.157 4.550 0.010 0.000 0.337 24 Y C 0.114 176.013 175.900 -0.001 0.000 1.023 24 Y CA -0.537 57.539 58.100 -0.041 0.000 1.143 24 Y CB 1.224 39.588 38.460 -0.160 0.000 1.183 24 Y HN 0.583 nan 8.280 nan 0.000 0.485 25 S N 4.648 119.868 115.700 -0.800 0.000 2.612 25 S HA 0.321 4.797 4.470 0.010 0.000 0.167 25 S C 0.012 174.290 174.600 -0.538 0.000 0.961 25 S CA 0.290 58.147 58.200 -0.573 0.000 1.085 25 S CB -0.463 62.656 63.200 -0.136 0.000 1.477 25 S HN 1.038 nan 8.310 nan 0.000 0.413 26 T N 1.714 115.691 114.554 -0.963 0.000 12.788 26 T HA -0.245 4.111 4.350 0.010 0.000 0.415 26 T C -0.157 174.188 174.700 -0.592 0.000 1.469 26 T CA 2.051 63.819 62.100 -0.553 0.000 2.411 26 T CB -1.425 67.293 68.868 -0.249 0.000 2.796 26 T HN 0.666 nan 8.240 nan 0.000 0.707 27 Y N -0.517 119.541 120.300 -0.402 0.000 2.587 27 Y HA 0.630 5.186 4.550 0.010 0.000 0.337 27 Y C -0.323 175.301 175.900 -0.460 0.000 1.065 27 Y CA -1.228 56.635 58.100 -0.395 0.000 1.126 27 Y CB 0.966 39.084 38.460 -0.570 0.000 1.279 27 Y HN 0.210 nan 8.280 nan 0.000 0.489 28 Y N 1.175 121.528 120.300 0.088 0.000 2.367 28 Y HA 0.349 4.905 4.550 0.010 0.000 0.342 28 Y C -1.006 174.923 175.900 0.048 0.000 0.979 28 Y CA -0.712 57.504 58.100 0.193 0.000 1.161 28 Y CB 0.233 38.851 38.460 0.262 0.000 1.155 28 Y HN 0.387 nan 8.280 nan 0.000 0.503 29 Y N 2.360 122.852 120.300 0.321 0.000 2.420 29 Y HA 0.376 4.931 4.550 0.010 0.000 0.334 29 Y C 0.073 176.033 175.900 0.101 0.000 1.094 29 Y CA -1.130 57.099 58.100 0.216 0.000 1.126 29 Y CB 1.123 39.646 38.460 0.106 0.000 1.217 29 Y HN 0.395 nan 8.280 nan 0.000 0.462 30 L N 3.534 124.841 121.223 0.140 0.000 2.382 30 L HA 0.154 4.500 4.340 0.010 0.000 0.259 30 L C -0.278 176.448 176.870 -0.240 0.000 1.291 30 L CA 0.344 54.956 54.840 -0.380 0.000 1.176 30 L CB -0.400 41.278 42.059 -0.634 0.000 1.373 30 L HN 0.574 nan 8.230 nan 0.000 0.426 31 Q N 1.856 121.609 119.800 -0.078 0.000 2.294 31 Q HA 0.173 4.519 4.340 0.010 0.000 0.264 31 Q C -1.301 174.627 176.000 -0.120 0.000 0.992 31 Q CA -0.731 54.956 55.803 -0.193 0.000 0.747 31 Q CB 2.031 30.644 28.738 -0.208 0.000 1.262 31 Q HN 0.273 nan 8.270 nan 0.000 0.452 32 D N 3.146 123.448 120.400 -0.163 0.000 2.396 32 D HA 0.168 4.814 4.640 0.010 0.000 0.225 32 D C -0.230 175.915 176.300 -0.258 0.000 1.121 32 D CA -0.123 53.773 54.000 -0.173 0.000 0.853 32 D CB 0.799 41.421 40.800 -0.296 0.000 1.043 32 D HN 0.667 nan 8.370 nan 0.000 0.500 33 N N 1.188 119.787 118.700 -0.167 0.000 2.398 33 N HA -0.052 4.694 4.740 0.010 0.000 0.188 33 N C 1.384 176.820 175.510 -0.124 0.000 1.122 33 N CA 0.449 53.417 53.050 -0.137 0.000 0.866 33 N CB 0.457 38.904 38.487 -0.067 0.000 0.970 33 N HN 0.461 nan 8.380 nan 0.000 0.462 34 T N -1.785 112.683 114.554 -0.143 0.000 3.088 34 T HA 0.109 4.465 4.350 0.010 0.000 0.259 34 T C 0.705 175.286 174.700 -0.198 0.000 1.122 34 T CA 0.239 62.260 62.100 -0.131 0.000 1.095 34 T CB 0.106 68.909 68.868 -0.108 0.000 0.930 34 T HN 0.008 nan 8.240 nan 0.000 0.508 35 R N 0.951 121.252 120.500 -0.333 0.000 2.388 35 R HA 0.553 4.899 4.340 0.010 0.000 0.314 35 R C 1.162 177.138 176.300 -0.540 0.000 0.959 35 R CA -0.161 55.557 56.100 -0.636 0.000 0.851 35 R CB 1.379 31.017 30.300 -1.103 0.000 1.168 35 R HN 0.342 nan 8.270 nan 0.000 0.472 36 G N 2.781 111.432 108.800 -0.250 0.000 2.634 36 G HA2 -0.354 3.612 3.960 0.010 0.000 0.309 36 G HA3 -0.354 3.612 3.960 0.010 0.000 0.309 36 G C 0.071 174.952 174.900 -0.032 0.000 1.265 36 G CA 0.428 45.514 45.100 -0.024 0.000 0.998 36 G HN 0.670 nan 8.290 nan 0.000 0.551 37 D N 3.125 123.538 120.400 0.020 0.000 2.370 37 D HA 0.443 5.089 4.640 0.010 0.000 0.230 37 D C 1.226 177.619 176.300 0.155 0.000 1.143 37 D CA 1.593 55.638 54.000 0.074 0.000 0.834 37 D CB -0.382 40.470 40.800 0.086 0.000 0.944 37 D HN 1.601 nan 8.370 nan 0.000 0.504 38 G N 0.725 109.530 108.800 0.008 0.000 2.663 38 G HA2 -0.167 3.798 3.960 0.010 0.000 0.686 38 G HA3 -0.167 3.798 3.960 0.010 0.000 0.686 38 G C -0.772 174.080 174.900 -0.080 0.000 1.246 38 G CA -0.942 44.081 45.100 -0.129 0.000 0.795 38 G HN 0.181 nan 8.290 nan 0.000 0.627 39 I N 0.720 121.084 120.570 -0.343 0.000 2.418 39 I HA 0.542 4.718 4.170 0.010 0.000 0.287 39 I C -0.655 175.352 176.117 -0.184 0.000 1.008 39 I CA -0.632 60.603 61.300 -0.109 0.000 1.104 39 I CB 1.445 39.300 38.000 -0.240 0.000 1.264 39 I HN 0.318 nan 8.210 nan 0.000 0.438 40 F N 3.314 123.380 119.950 0.194 0.000 2.467 40 F HA 0.497 5.030 4.527 0.010 0.000 0.336 40 F C 0.314 176.234 175.800 0.201 0.000 1.123 40 F CA -0.733 57.360 58.000 0.156 0.000 0.964 40 F CB 2.070 41.140 39.000 0.117 0.000 1.136 40 F HN 0.201 nan 8.300 nan 0.000 0.447 41 T N 2.961 117.637 114.554 0.203 0.000 2.807 41 T HA 0.569 4.925 4.350 0.010 0.000 0.279 41 T C -1.120 173.660 174.700 0.134 0.000 0.993 41 T CA -0.583 61.657 62.100 0.235 0.000 0.970 41 T CB 0.652 69.588 68.868 0.113 0.000 0.950 41 T HN 0.242 nan 8.240 nan 0.000 0.441 42 Y N 0.776 121.264 120.300 0.313 0.000 2.587 42 Y HA 0.569 5.125 4.550 0.010 0.000 0.337 42 Y C 0.187 176.324 175.900 0.396 0.000 1.065 42 Y CA -1.576 56.718 58.100 0.324 0.000 1.126 42 Y CB 1.027 39.607 38.460 0.199 0.000 1.279 42 Y HN 0.461 nan 8.280 nan 0.000 0.489 43 D N 0.170 120.847 120.400 0.462 0.000 2.349 43 D HA 0.474 5.119 4.640 0.010 0.000 0.232 43 D C 0.131 176.563 176.300 0.221 0.000 1.071 43 D CA -0.318 53.875 54.000 0.321 0.000 0.832 43 D CB 1.717 42.459 40.800 -0.098 0.000 1.086 43 D HN 0.652 nan 8.370 nan 0.000 0.504 44 A N 3.927 126.890 122.820 0.238 0.000 2.169 44 A HA 0.057 4.383 4.320 0.010 0.000 0.212 44 A C 0.908 178.553 177.584 0.101 0.000 1.153 44 A CA 0.196 52.341 52.037 0.180 0.000 0.756 44 A CB -0.401 18.749 19.000 0.251 0.000 0.813 44 A HN 0.757 nan 8.150 nan 0.000 0.471 45 K N -2.299 118.126 120.400 0.043 0.000 3.035 45 K HA -0.287 4.038 4.320 0.010 0.000 0.262 45 K C -0.441 176.130 176.600 -0.049 0.000 1.024 45 K CA 0.702 56.925 56.287 -0.106 0.000 0.748 45 K CB -2.198 30.274 32.500 -0.047 0.000 1.247 45 K HN 0.586 nan 8.250 nan 0.000 0.482 46 Y N -3.388 116.999 120.300 0.145 0.000 4.907 46 Y HA -0.354 4.202 4.550 0.010 0.000 0.246 46 Y C 0.718 176.603 175.900 -0.025 0.000 0.968 46 Y CA 1.436 59.581 58.100 0.075 0.000 1.961 46 Y CB -1.930 36.570 38.460 0.067 0.000 1.487 46 Y HN 0.358 nan 8.280 nan 0.000 0.575 47 R N -0.572 119.974 120.500 0.077 0.000 2.944 47 R HA 0.680 5.026 4.340 0.010 0.000 0.233 47 R C 1.289 177.490 176.300 -0.165 0.000 1.346 47 R CA 0.112 56.195 56.100 -0.028 0.000 1.082 47 R CB 0.614 30.922 30.300 0.013 0.000 1.434 47 R HN 0.159 nan 8.270 nan 0.000 0.510 48 T N -3.296 111.165 114.554 -0.154 0.000 3.085 48 T HA 0.029 4.384 4.350 0.010 0.000 0.264 48 T C 0.495 175.258 174.700 0.105 0.000 1.019 48 T CA -0.419 61.599 62.100 -0.137 0.000 0.910 48 T CB -0.117 68.632 68.868 -0.199 0.000 1.059 48 T HN 0.652 nan 8.240 nan 0.000 0.542 49 T N 1.753 116.340 114.554 0.056 0.000 2.794 49 T HA 0.647 5.002 4.350 0.010 0.000 0.296 49 T C -0.127 174.606 174.700 0.055 0.000 0.949 49 T CA -0.748 61.380 62.100 0.048 0.000 1.101 49 T CB 0.604 69.484 68.868 0.020 0.000 0.905 49 T HN 0.296 nan 8.240 nan 0.000 0.516 50 L N 4.898 126.134 121.223 0.022 0.000 2.334 50 L HA 0.466 4.812 4.340 0.010 0.000 0.272 50 L C -0.757 176.043 176.870 -0.117 0.000 1.020 50 L CA -2.240 52.573 54.840 -0.045 0.000 0.812 50 L CB 1.984 43.992 42.059 -0.085 0.000 1.264 50 L HN 0.559 nan 8.230 nan 0.000 0.439 51 P HA 0.167 nan 4.420 nan 0.000 0.245 51 P C 0.533 177.765 177.300 -0.113 0.000 1.203 51 P CA 0.634 63.551 63.100 -0.305 0.000 0.792 51 P CB 0.952 32.177 31.700 -0.793 0.000 0.997 52 G N 0.862 109.647 108.800 -0.025 0.000 2.451 52 G HA2 -0.091 3.875 3.960 0.010 0.000 0.208 52 G HA3 -0.091 3.875 3.960 0.010 0.000 0.208 52 G C -0.663 174.350 174.900 0.188 0.000 1.248 52 G CA -0.144 45.011 45.100 0.091 0.000 0.989 52 G HN 0.586 nan 8.290 nan 0.000 0.559 53 S N -0.516 115.323 115.700 0.232 0.000 2.472 53 S HA 0.665 5.141 4.470 0.010 0.000 0.303 53 S C -0.086 174.691 174.600 0.294 0.000 1.099 53 S CA -0.240 58.108 58.200 0.246 0.000 1.077 53 S CB 1.938 65.185 63.200 0.078 0.000 1.031 53 S HN 1.891 nan 8.310 nan 0.000 0.487 54 L N 4.322 125.667 121.223 0.203 0.000 2.601 54 L HA 0.106 4.452 4.340 0.010 0.000 0.277 54 L C 0.222 177.185 176.870 0.155 0.000 1.219 54 L CA 0.012 54.782 54.840 -0.116 0.000 0.915 54 L CB -0.249 41.740 42.059 -0.117 0.000 1.160 54 L HN 0.873 nan 8.230 nan 0.000 0.494 55 W N 7.088 128.389 121.300 0.002 0.000 2.607 55 W HA 0.291 4.958 4.660 0.011 0.000 0.336 55 W C -0.380 176.178 176.519 0.065 0.000 1.439 55 W CA -0.078 57.304 57.345 0.061 0.000 1.346 55 W CB 0.193 29.666 29.460 0.022 0.000 1.425 55 W HN 0.746 nan 8.180 nan 0.000 0.565 56 A N 5.265 127.979 122.820 -0.177 0.000 2.330 56 A HA 0.452 4.778 4.320 0.010 0.000 0.327 56 A C -1.315 176.130 177.584 -0.230 0.000 1.155 56 A CA -0.543 51.225 52.037 -0.448 0.000 0.803 56 A CB 1.349 19.869 19.000 -0.801 0.000 1.208 56 A HN 0.601 nan 8.150 nan 0.000 0.477 57 D N 1.110 121.501 120.400 -0.015 0.000 2.879 57 D HA 0.586 5.232 4.640 0.010 0.000 0.236 57 D C 0.749 177.215 176.300 0.277 0.000 1.171 57 D CA 0.164 54.213 54.000 0.082 0.000 0.868 57 D CB 1.917 42.658 40.800 -0.098 0.000 1.598 57 D HN 0.469 nan 8.370 nan 0.000 0.497 58 A N 2.922 125.895 122.820 0.255 0.000 1.930 58 A HA -0.052 4.274 4.320 0.010 0.000 0.217 58 A C 1.234 178.995 177.584 0.294 0.000 1.175 58 A CA 1.745 53.953 52.037 0.284 0.000 0.627 58 A CB -0.168 18.937 19.000 0.175 0.000 0.815 58 A HN 0.709 nan 8.150 nan 0.000 0.443 59 D N -4.093 116.368 120.400 0.102 0.000 2.503 59 D HA 0.095 4.741 4.640 0.010 0.000 0.218 59 D C 0.360 176.392 176.300 -0.446 0.000 1.183 59 D CA 0.153 54.129 54.000 -0.041 0.000 0.827 59 D CB -0.543 40.228 40.800 -0.048 0.000 1.034 59 D HN 0.150 nan 8.370 nan 0.000 0.510 60 N N 0.115 118.468 118.700 -0.578 0.000 2.800 60 N HA -0.167 4.579 4.740 0.010 0.000 0.250 60 N C -1.136 174.184 175.510 -0.316 0.000 1.078 60 N CA 0.721 53.416 53.050 -0.591 0.000 0.804 60 N CB -0.739 37.059 38.487 -1.149 0.000 1.135 60 N HN 0.320 nan 8.380 nan 0.000 0.565 61 Q N -0.195 119.329 119.800 -0.459 0.000 2.331 61 Q HA 0.386 4.732 4.340 0.010 0.000 0.267 61 Q C -0.575 175.122 176.000 -0.506 0.000 1.006 61 Q CA -0.154 55.505 55.803 -0.241 0.000 0.818 61 Q CB 0.539 29.294 28.738 0.029 0.000 1.276 61 Q HN 0.254 nan 8.270 nan 0.000 0.450 62 F N 2.116 121.779 119.950 -0.479 0.000 2.438 62 F HA 0.314 4.847 4.527 0.010 0.000 0.315 62 F C 0.309 175.826 175.800 -0.472 0.000 1.258 62 F CA -0.414 57.371 58.000 -0.360 0.000 1.180 62 F CB 0.118 38.910 39.000 -0.347 0.000 1.412 62 F HN 0.436 nan 8.300 nan 0.000 0.544 63 F N 0.499 120.505 119.950 0.094 0.000 2.695 63 F HA 0.424 4.957 4.527 0.010 0.000 0.303 63 F C 1.454 177.304 175.800 0.082 0.000 1.091 63 F CA -0.514 57.527 58.000 0.068 0.000 1.300 63 F CB -0.279 38.740 39.000 0.032 0.000 1.071 63 F HN 0.189 nan 8.300 nan 0.000 0.578 64 A N 0.272 123.235 122.820 0.239 0.000 2.351 64 A HA 0.350 4.676 4.320 0.010 0.000 0.257 64 A C 1.585 179.310 177.584 0.235 0.000 1.087 64 A CA 0.361 52.535 52.037 0.228 0.000 0.798 64 A CB 0.218 19.361 19.000 0.240 0.000 1.033 64 A HN 0.336 nan 8.150 nan 0.000 0.488 65 S N 0.884 116.719 115.700 0.225 0.000 2.399 65 S HA -0.254 4.222 4.470 0.010 0.000 0.231 65 S C 1.658 176.435 174.600 0.295 0.000 1.022 65 S CA 1.824 60.156 58.200 0.219 0.000 0.983 65 S CB -0.730 62.589 63.200 0.197 0.000 0.803 65 S HN 0.830 nan 8.310 nan 0.000 0.480 66 Y N 2.849 123.293 120.300 0.240 0.000 2.352 66 Y HA -0.070 4.486 4.550 0.010 0.000 0.292 66 Y C 1.514 177.719 175.900 0.508 0.000 1.136 66 Y CA 1.587 59.898 58.100 0.351 0.000 1.227 66 Y CB -0.357 38.242 38.460 0.233 0.000 0.991 66 Y HN 0.237 nan 8.280 nan 0.000 0.545 67 D N -0.271 120.371 120.400 0.403 0.000 2.194 67 D HA -0.083 4.563 4.640 0.010 0.000 0.204 67 D C 2.318 178.548 176.300 -0.116 0.000 0.964 67 D CA 1.029 55.143 54.000 0.190 0.000 0.846 67 D CB -0.566 40.385 40.800 0.252 0.000 0.962 67 D HN 0.423 nan 8.370 nan 0.000 0.490 68 A N 2.001 124.806 122.820 -0.026 0.000 1.896 68 A HA -0.202 4.124 4.320 0.010 0.000 0.220 68 A C -0.131 177.328 177.584 -0.209 0.000 1.206 68 A CA 1.901 53.880 52.037 -0.098 0.000 0.647 68 A CB -1.709 17.287 19.000 -0.007 0.000 0.828 68 A HN 0.209 nan 8.150 nan 0.000 0.455 69 P HA -0.084 nan 4.420 nan 0.000 0.216 69 P C 1.675 178.724 177.300 -0.419 0.000 1.150 69 P CA 1.852 64.757 63.100 -0.325 0.000 0.837 69 P CB -0.104 31.338 31.700 -0.430 0.000 0.786 70 A N -0.730 121.742 122.820 -0.580 0.000 1.897 70 A HA -0.121 4.205 4.320 0.010 0.000 0.215 70 A C 2.295 179.527 177.584 -0.588 0.000 1.181 70 A CA 1.489 53.091 52.037 -0.725 0.000 0.620 70 A CB -1.643 16.393 19.000 -1.606 0.000 0.821 70 A HN -0.007 nan 8.150 nan 0.000 0.443 71 V N 0.771 120.349 119.914 -0.561 0.000 2.287 71 V HA -0.277 3.849 4.120 0.010 0.000 0.248 71 V C 2.207 178.085 176.094 -0.361 0.000 1.053 71 V CA 2.448 64.463 62.300 -0.476 0.000 1.027 71 V CB -0.768 30.809 31.823 -0.410 0.000 0.646 71 V HN 0.500 nan 8.190 nan 0.000 0.447 72 D N 0.033 120.219 120.400 -0.357 0.000 2.117 72 D HA -0.067 4.579 4.640 0.010 0.000 0.198 72 D C 2.232 178.370 176.300 -0.270 0.000 0.982 72 D CA 1.530 55.288 54.000 -0.403 0.000 0.828 72 D CB -0.326 40.342 40.800 -0.220 0.000 0.967 72 D HN 0.424 nan 8.370 nan 0.000 0.464 73 A N 0.319 122.981 122.820 -0.263 0.000 1.908 73 A HA -0.246 4.080 4.320 0.010 0.000 0.218 73 A C 2.054 179.622 177.584 -0.027 0.000 1.181 73 A CA 1.883 53.783 52.037 -0.228 0.000 0.627 73 A CB -0.801 18.025 19.000 -0.289 0.000 0.818 73 A HN 0.271 nan 8.150 nan 0.000 0.445 74 H N -2.426 116.536 119.070 -0.179 0.000 2.299 74 H HA -0.137 4.425 4.556 0.011 0.000 0.302 74 H C 1.880 177.136 175.328 -0.120 0.000 1.078 74 H CA 2.171 58.130 56.048 -0.147 0.000 1.323 74 H CB -0.473 29.134 29.762 -0.258 0.000 1.381 74 H HN 0.536 nan 8.280 nan 0.000 0.498 75 Y N -0.294 119.850 120.300 -0.260 0.000 2.145 75 Y HA -0.300 4.256 4.550 0.010 0.000 0.286 75 Y C 1.777 177.551 175.900 -0.210 0.000 1.145 75 Y CA 1.818 59.724 58.100 -0.323 0.000 1.148 75 Y CB -0.506 37.670 38.460 -0.473 0.000 0.981 75 Y HN 0.248 nan 8.280 nan 0.000 0.507 76 Y N -0.476 119.866 120.300 0.070 0.000 2.352 76 Y HA -0.066 4.490 4.550 0.009 0.000 0.292 76 Y C 2.525 178.427 175.900 0.003 0.000 1.136 76 Y CA 0.513 58.633 58.100 0.033 0.000 1.227 76 Y CB -1.279 37.217 38.460 0.060 0.000 0.991 76 Y HN 0.248 nan 8.280 nan 0.000 0.545 77 A N -0.090 122.805 122.820 0.125 0.000 1.969 77 A HA -0.040 4.286 4.320 0.010 0.000 0.218 77 A C 2.622 180.245 177.584 0.066 0.000 1.169 77 A CA 1.558 53.671 52.037 0.127 0.000 0.635 77 A CB -1.263 17.804 19.000 0.111 0.000 0.810 77 A HN 0.434 nan 8.150 nan 0.000 0.445 78 G N -0.554 108.187 108.800 -0.099 0.000 2.402 78 G HA2 -0.060 3.906 3.960 0.010 0.000 0.216 78 G HA3 -0.060 3.906 3.960 0.010 0.000 0.216 78 G C 1.477 176.363 174.900 -0.023 0.000 1.162 78 G CA 1.141 46.153 45.100 -0.147 0.000 0.777 78 G HN 0.290 nan 8.290 nan 0.000 0.539 79 V N 1.166 121.047 119.914 -0.054 0.000 2.343 79 V HA -0.177 3.949 4.120 0.010 0.000 0.247 79 V C 3.149 179.360 176.094 0.195 0.000 1.051 79 V CA 2.328 64.685 62.300 0.096 0.000 1.036 79 V CB -0.914 31.004 31.823 0.157 0.000 0.654 79 V HN 0.379 nan 8.190 nan 0.000 0.451 80 T N -0.888 113.776 114.554 0.182 0.000 2.821 80 T HA -0.218 4.137 4.350 0.010 0.000 0.267 80 T C 1.751 176.607 174.700 0.260 0.000 1.046 80 T CA 1.928 64.145 62.100 0.196 0.000 1.139 80 T CB -0.379 68.624 68.868 0.225 0.000 0.871 80 T HN 0.583 nan 8.240 nan 0.000 0.454 81 Y N 2.453 122.830 120.300 0.129 0.000 2.181 81 Y HA -0.181 4.375 4.550 0.011 0.000 0.288 81 Y C 1.960 177.893 175.900 0.054 0.000 1.146 81 Y CA 1.478 59.641 58.100 0.104 0.000 1.164 81 Y CB -0.427 38.052 38.460 0.033 0.000 0.982 81 Y HN 0.113 nan 8.280 nan 0.000 0.515 82 D N -0.849 119.695 120.400 0.241 0.000 2.144 82 D HA -0.232 4.414 4.640 0.010 0.000 0.199 82 D C 1.906 178.111 176.300 -0.158 0.000 0.984 82 D CA 1.632 55.706 54.000 0.123 0.000 0.834 82 D CB -0.842 40.099 40.800 0.235 0.000 0.955 82 D HN 0.514 nan 8.370 nan 0.000 0.465 83 Y N 0.563 120.602 120.300 -0.436 0.000 2.070 83 Y HA -0.329 4.227 4.550 0.010 0.000 0.280 83 Y C 2.118 177.642 175.900 -0.627 0.000 1.148 83 Y CA 1.631 59.195 58.100 -0.893 0.000 1.125 83 Y CB -0.745 37.211 38.460 -0.840 0.000 0.975 83 Y HN -0.059 nan 8.280 nan 0.000 0.492 84 Y N 0.732 120.789 120.300 -0.404 0.000 2.224 84 Y HA -0.210 4.346 4.550 0.011 0.000 0.289 84 Y C 2.678 178.272 175.900 -0.510 0.000 1.146 84 Y CA 2.041 59.867 58.100 -0.457 0.000 1.182 84 Y CB -0.537 37.760 38.460 -0.272 0.000 0.983 84 Y HN 0.175 nan 8.280 nan 0.000 0.524 85 K N 0.051 120.237 120.400 -0.357 0.000 2.007 85 K HA -0.142 4.184 4.320 0.010 0.000 0.206 85 K C 1.693 178.121 176.600 -0.285 0.000 1.047 85 K CA 1.554 57.643 56.287 -0.330 0.000 0.937 85 K CB -0.085 32.209 32.500 -0.344 0.000 0.718 85 K HN 0.208 nan 8.250 nan 0.000 0.438 86 N N 0.295 118.820 118.700 -0.291 0.000 2.270 86 N HA -0.101 4.645 4.740 0.010 0.000 0.181 86 N C 1.747 177.041 175.510 -0.359 0.000 1.016 86 N CA 1.057 53.963 53.050 -0.240 0.000 0.870 86 N CB 0.083 38.500 38.487 -0.117 0.000 0.979 86 N HN 0.062 nan 8.380 nan 0.000 0.431 87 V N 0.231 119.755 119.914 -0.649 0.000 2.685 87 V HA -0.013 4.113 4.120 0.010 0.000 0.244 87 V C 1.096 176.619 176.094 -0.952 0.000 1.054 87 V CA 1.030 62.810 62.300 -0.867 0.000 1.076 87 V CB -0.212 30.771 31.823 -1.399 0.000 0.725 87 V HN 0.330 nan 8.190 nan 0.000 0.467 88 H N -0.592 118.113 119.070 -0.609 0.000 2.784 88 H HA 0.291 4.854 4.556 0.011 0.000 0.273 88 H C 0.939 176.018 175.328 -0.415 0.000 1.112 88 H CA 0.040 55.706 56.048 -0.637 0.000 1.162 88 H CB -0.151 28.878 29.762 -1.222 0.000 1.586 88 H HN 0.509 nan 8.280 nan 0.000 0.548 89 N N 1.377 119.932 118.700 -0.242 0.000 2.721 89 N HA -0.208 4.538 4.740 0.010 0.000 0.249 89 N C -0.178 175.254 175.510 -0.129 0.000 1.072 89 N CA 0.075 53.031 53.050 -0.156 0.000 0.710 89 N CB -0.278 38.151 38.487 -0.096 0.000 0.993 89 N HN 0.331 nan 8.380 nan 0.000 0.547 90 R N 1.160 121.561 120.500 -0.165 0.000 2.387 90 R HA 0.376 4.722 4.340 0.010 0.000 0.314 90 R C -0.378 175.780 176.300 -0.237 0.000 0.958 90 R CA -0.571 55.446 56.100 -0.138 0.000 0.846 90 R CB 0.760 31.009 30.300 -0.086 0.000 1.147 90 R HN 0.176 nan 8.270 nan 0.000 0.447 91 L N 4.321 125.414 121.223 -0.217 0.000 2.282 91 L HA 0.227 4.573 4.340 0.010 0.000 0.287 91 L C 0.469 177.182 176.870 -0.263 0.000 1.075 91 L CA 0.023 54.712 54.840 -0.253 0.000 0.839 91 L CB 0.911 42.905 42.059 -0.109 0.000 1.219 91 L HN 0.951 nan 8.230 nan 0.000 0.434 92 S N 1.849 117.324 115.700 -0.374 0.000 3.654 92 S HA -0.291 4.185 4.470 0.010 0.000 0.640 92 S C 0.843 175.243 174.600 -0.333 0.000 2.223 92 S CA 1.044 59.114 58.200 -0.217 0.000 2.391 92 S CB -0.380 62.729 63.200 -0.152 0.000 0.328 92 S HN 0.726 nan 8.310 nan 0.000 1.790 93 Y N 1.035 121.165 120.300 -0.284 0.000 2.373 93 Y HA 0.155 4.711 4.550 0.009 0.000 0.293 93 Y C 1.846 177.447 175.900 -0.498 0.000 1.129 93 Y CA 1.407 59.250 58.100 -0.428 0.000 1.226 93 Y CB -0.566 37.637 38.460 -0.427 0.000 1.000 93 Y HN 0.627 nan 8.280 nan 0.000 0.549 94 D N -0.556 119.357 120.400 -0.812 0.000 2.339 94 D HA 0.139 4.785 4.640 0.010 0.000 0.217 94 D C 1.814 177.881 176.300 -0.387 0.000 1.050 94 D CA 0.581 54.081 54.000 -0.833 0.000 0.856 94 D CB -0.061 40.035 40.800 -1.174 0.000 0.922 94 D HN 0.542 nan 8.370 nan 0.000 0.518 95 G N 1.153 109.760 108.800 -0.322 0.000 2.179 95 G HA2 -0.345 3.621 3.960 0.010 0.000 0.260 95 G HA3 -0.345 3.621 3.960 0.010 0.000 0.260 95 G C 0.541 175.346 174.900 -0.159 0.000 0.977 95 G CA 0.349 45.334 45.100 -0.191 0.000 0.641 95 G HN 0.534 nan 8.290 nan 0.000 0.533 96 N N 0.506 119.086 118.700 -0.199 0.000 2.517 96 N HA 0.217 4.963 4.740 0.010 0.000 0.285 96 N C 0.497 175.932 175.510 -0.124 0.000 1.528 96 N CA 0.278 53.250 53.050 -0.131 0.000 0.892 96 N CB -0.637 37.789 38.487 -0.101 0.000 1.356 96 N HN 0.417 nan 8.380 nan 0.000 0.495 97 N N -0.414 118.209 118.700 -0.127 0.000 2.735 97 N HA -0.220 4.526 4.740 0.010 0.000 0.248 97 N C -0.590 174.865 175.510 -0.093 0.000 1.083 97 N CA 0.372 53.397 53.050 -0.041 0.000 0.703 97 N CB -0.738 37.767 38.487 0.030 0.000 1.005 97 N HN 0.428 nan 8.380 nan 0.000 0.550 98 A N 0.336 122.987 122.820 -0.281 0.000 2.520 98 A HA 0.511 4.837 4.320 0.010 0.000 0.235 98 A C 0.995 178.518 177.584 -0.101 0.000 1.065 98 A CA 0.438 52.307 52.037 -0.280 0.000 0.764 98 A CB 0.326 18.938 19.000 -0.646 0.000 1.002 98 A HN 0.520 nan 8.150 nan 0.000 0.502 99 A N 1.986 124.852 122.820 0.076 0.000 2.511 99 A HA 0.457 4.783 4.320 0.010 0.000 0.242 99 A C 0.091 177.898 177.584 0.370 0.000 1.069 99 A CA 0.071 52.261 52.037 0.255 0.000 0.763 99 A CB -0.281 18.869 19.000 0.249 0.000 1.001 99 A HN 0.715 nan 8.150 nan 0.000 0.498 100 I N 3.151 123.978 120.570 0.428 0.000 2.312 100 I HA 0.296 4.472 4.170 0.010 0.000 0.290 100 I C 0.353 176.765 176.117 0.491 0.000 1.008 100 I CA -0.027 61.569 61.300 0.494 0.000 1.226 100 I CB 0.920 39.156 38.000 0.393 0.000 1.371 100 I HN 0.678 nan 8.210 nan 0.000 0.468 101 R N 4.346 125.120 120.500 0.456 0.000 2.637 101 R HA 0.719 5.065 4.340 0.010 0.000 0.291 101 R C -0.948 175.560 176.300 0.347 0.000 0.963 101 R CA -0.675 55.696 56.100 0.452 0.000 0.901 101 R CB 2.268 32.760 30.300 0.321 0.000 1.160 101 R HN 0.489 nan 8.270 nan 0.000 0.457 102 S N 0.425 116.377 115.700 0.419 0.000 2.549 102 S HA 0.493 4.969 4.470 0.010 0.000 0.280 102 S C -0.994 173.828 174.600 0.369 0.000 1.109 102 S CA -0.778 57.626 58.200 0.341 0.000 0.905 102 S CB 2.242 65.706 63.200 0.439 0.000 1.081 102 S HN 0.464 nan 8.310 nan 0.000 0.477 103 S N 1.550 117.383 115.700 0.221 0.000 2.502 103 S HA 0.741 5.216 4.470 0.010 0.000 0.304 103 S C -0.167 174.585 174.600 0.253 0.000 1.097 103 S CA -0.734 57.608 58.200 0.236 0.000 1.045 103 S CB 1.421 64.668 63.200 0.079 0.000 1.019 103 S HN 0.684 nan 8.310 nan 0.000 0.481 104 V N 0.287 120.362 119.914 0.269 0.000 3.166 104 V HA 0.681 4.807 4.120 0.010 0.000 0.317 104 V C 0.016 176.223 176.094 0.189 0.000 1.136 104 V CA -0.777 61.620 62.300 0.163 0.000 1.035 104 V CB 0.769 32.544 31.823 -0.080 0.000 1.110 104 V HN 0.986 nan 8.190 nan 0.000 0.450 105 H N -1.410 117.773 119.070 0.188 0.000 2.770 105 H HA -0.208 4.355 4.556 0.010 0.000 0.309 105 H C -0.542 174.921 175.328 0.225 0.000 1.206 105 H CA 1.145 57.282 56.048 0.149 0.000 1.147 105 H CB -1.650 28.044 29.762 -0.114 0.000 1.422 105 H HN 0.924 nan 8.280 nan 0.000 0.420 106 Y N 1.232 121.656 120.300 0.207 0.000 2.436 106 Y HA 0.328 4.884 4.550 0.010 0.000 0.336 106 Y C 1.138 177.113 175.900 0.126 0.000 1.049 106 Y CA 1.148 59.311 58.100 0.105 0.000 1.294 106 Y CB 0.565 39.014 38.460 -0.019 0.000 1.179 106 Y HN 0.519 nan 8.280 nan 0.000 0.520 107 S N 3.664 119.111 115.700 -0.421 0.000 3.307 107 S HA -0.270 4.206 4.470 0.010 0.000 0.634 107 S C -0.855 173.794 174.600 0.081 0.000 2.711 107 S CA 0.908 58.928 58.200 -0.300 0.000 2.940 107 S CB -0.662 62.204 63.200 -0.555 0.000 0.331 107 S HN 0.882 nan 8.310 nan 0.000 1.766 108 Q N 0.135 119.981 119.800 0.077 0.000 2.330 108 Q HA 0.515 4.860 4.340 0.010 0.000 0.269 108 Q C 0.660 176.747 176.000 0.144 0.000 1.022 108 Q CA -0.033 55.824 55.803 0.090 0.000 0.796 108 Q CB 1.540 30.272 28.738 -0.009 0.000 1.271 108 Q HN 1.703 nan 8.270 nan 0.000 0.450 109 G N 1.909 110.806 108.800 0.161 0.000 2.258 109 G HA2 -0.341 3.625 3.960 0.010 0.000 0.274 109 G HA3 -0.341 3.625 3.960 0.010 0.000 0.274 109 G C -0.478 174.559 174.900 0.229 0.000 1.021 109 G CA 0.370 45.571 45.100 0.168 0.000 0.798 109 G HN 0.640 nan 8.290 nan 0.000 0.507 110 Y N 1.381 121.773 120.300 0.154 0.000 2.637 110 Y HA 0.319 4.874 4.550 0.010 0.000 0.350 110 Y C 0.735 176.736 175.900 0.169 0.000 1.069 110 Y CA -0.898 57.309 58.100 0.179 0.000 1.397 110 Y CB 0.317 38.932 38.460 0.258 0.000 1.163 110 Y HN 0.169 nan 8.280 nan 0.000 0.527 111 N N 6.364 124.955 118.700 -0.182 0.000 3.259 111 N HA 0.052 4.798 4.740 0.010 0.000 0.308 111 N C -0.759 174.499 175.510 -0.420 0.000 1.334 111 N CA 0.180 53.166 53.050 -0.105 0.000 1.202 111 N CB -0.478 38.135 38.487 0.210 0.000 1.485 111 N HN 0.643 nan 8.380 nan 0.000 0.549 112 N N -0.236 118.165 118.700 -0.499 0.000 3.227 112 N HA 0.534 5.280 4.740 0.010 0.000 0.241 112 N C -1.861 173.688 175.510 0.064 0.000 1.480 112 N CA -0.371 52.473 53.050 -0.344 0.000 0.886 112 N CB 1.919 40.177 38.487 -0.380 0.000 1.406 112 N HN 0.128 nan 8.380 nan 0.000 0.514 113 A N 0.354 123.259 122.820 0.141 0.000 2.572 113 A HA 0.848 5.174 4.320 0.010 0.000 0.295 113 A C -1.702 176.024 177.584 0.237 0.000 1.072 113 A CA -0.493 51.606 52.037 0.104 0.000 0.691 113 A CB 0.993 20.003 19.000 0.018 0.000 1.291 113 A HN 0.638 nan 8.150 nan 0.000 0.404 114 F N -1.984 117.889 119.950 -0.129 0.000 2.807 114 F HA 0.708 5.241 4.527 0.010 0.000 0.316 114 F C -1.478 174.295 175.800 -0.045 0.000 1.162 114 F CA -1.401 56.580 58.000 -0.031 0.000 0.910 114 F CB 0.983 39.962 39.000 -0.036 0.000 1.314 114 F HN 0.811 nan 8.300 nan 0.000 0.454 115 W N 4.583 125.900 121.300 0.028 0.000 2.376 115 W HA 0.335 5.002 4.660 0.012 0.000 0.312 115 W C -0.592 175.945 176.519 0.031 0.000 1.060 115 W CA -0.671 56.626 57.345 -0.080 0.000 1.221 115 W CB 1.846 31.286 29.460 -0.033 0.000 1.281 115 W HN 0.826 nan 8.180 nan 0.000 0.456 116 N N 4.087 122.453 118.700 -0.558 0.000 2.276 116 N HA 0.132 4.878 4.740 0.010 0.000 0.212 116 N C 1.055 176.241 175.510 -0.539 0.000 1.127 116 N CA 0.535 53.385 53.050 -0.333 0.000 0.834 116 N CB 0.258 38.635 38.487 -0.183 0.000 1.014 116 N HN 0.796 nan 8.380 nan 0.000 0.491 117 G N -1.109 107.083 108.800 -1.012 0.000 2.234 117 G HA2 -0.265 3.700 3.960 0.010 0.000 0.235 117 G HA3 -0.265 3.700 3.960 0.010 0.000 0.235 117 G C 0.731 175.313 174.900 -0.530 0.000 0.997 117 G CA 0.351 45.168 45.100 -0.471 0.000 0.623 117 G HN 0.442 nan 8.290 nan 0.000 0.514 118 S N -0.121 114.973 115.700 -1.011 0.000 2.648 118 S HA 0.411 4.887 4.470 0.010 0.000 0.270 118 S C 0.185 174.245 174.600 -0.900 0.000 1.080 118 S CA 0.840 58.654 58.200 -0.644 0.000 1.159 118 S CB 1.070 64.081 63.200 -0.316 0.000 1.091 118 S HN 1.131 nan 8.310 nan 0.000 0.605 119 E N -0.106 119.256 120.200 -1.396 0.000 2.439 119 E HA 0.472 4.828 4.350 0.010 0.000 0.279 119 E C -1.466 174.782 176.600 -0.586 0.000 1.077 119 E CA -1.021 54.924 56.400 -0.758 0.000 0.849 119 E CB 0.532 30.010 29.700 -0.370 0.000 1.408 119 E HN -0.151 nan 8.360 nan 0.000 0.457 120 M N 1.407 120.930 119.600 -0.128 0.000 2.277 120 M HA 0.466 4.952 4.480 0.010 0.000 0.350 120 M C -0.845 175.146 176.300 -0.516 0.000 1.180 120 M CA -0.888 54.291 55.300 -0.202 0.000 1.103 120 M CB 1.250 33.873 32.600 0.038 0.000 1.577 120 M HN 0.525 nan 8.290 nan 0.000 0.459 121 V N 4.255 123.598 119.914 -0.952 0.000 2.623 121 V HA 0.453 4.579 4.120 0.010 0.000 0.304 121 V C -1.550 173.968 176.094 -0.961 0.000 1.054 121 V CA -0.791 60.901 62.300 -1.014 0.000 0.882 121 V CB 1.964 32.751 31.823 -1.727 0.000 1.002 121 V HN 0.706 nan 8.190 nan 0.000 0.424 122 Y N 1.965 122.158 120.300 -0.178 0.000 2.361 122 Y HA 0.737 5.293 4.550 0.009 0.000 0.337 122 Y C 0.803 176.802 175.900 0.165 0.000 0.965 122 Y CA -0.478 57.622 58.100 -0.001 0.000 1.091 122 Y CB 2.215 40.672 38.460 -0.006 0.000 1.182 122 Y HN 0.768 nan 8.280 nan 0.000 0.450 123 G N 0.969 110.043 108.800 0.457 0.000 2.562 123 G HA2 0.166 4.132 3.960 0.010 0.000 0.275 123 G HA3 0.166 4.132 3.960 0.010 0.000 0.275 123 G C 0.026 175.128 174.900 0.336 0.000 1.196 123 G CA -0.501 44.926 45.100 0.544 0.000 0.908 123 G HN 0.662 nan 8.290 nan 0.000 0.524 124 D N -0.415 120.185 120.400 0.334 0.000 2.350 124 D HA 0.239 4.885 4.640 0.010 0.000 0.213 124 D C 1.564 178.004 176.300 0.233 0.000 1.031 124 D CA 1.183 55.342 54.000 0.265 0.000 0.861 124 D CB 0.364 41.376 40.800 0.353 0.000 0.926 124 D HN 0.906 nan 8.370 nan 0.000 0.520 125 G N 2.209 111.151 108.800 0.237 0.000 2.814 125 G HA2 -0.222 3.744 3.960 0.010 0.000 0.677 125 G HA3 -0.222 3.744 3.960 0.010 0.000 0.677 125 G C 0.081 175.103 174.900 0.203 0.000 1.429 125 G CA -0.001 45.242 45.100 0.238 0.000 0.868 125 G HN 0.185 nan 8.290 nan 0.000 0.553 126 D N -0.732 119.774 120.400 0.176 0.000 2.328 126 D HA 0.405 5.051 4.640 0.010 0.000 0.221 126 D C 1.864 178.219 176.300 0.091 0.000 1.072 126 D CA 1.089 55.160 54.000 0.118 0.000 0.850 126 D CB -0.085 40.769 40.800 0.090 0.000 0.922 126 D HN 2.178 nan 8.370 nan 0.000 0.516 127 G N 0.199 109.063 108.800 0.106 0.000 2.205 127 G HA2 -0.428 3.538 3.960 0.010 0.000 0.261 127 G HA3 -0.428 3.538 3.960 0.010 0.000 0.261 127 G C 0.871 175.786 174.900 0.024 0.000 0.980 127 G CA 0.695 45.839 45.100 0.073 0.000 0.632 127 G HN 0.531 nan 8.290 nan 0.000 0.533 128 Q N -1.395 118.407 119.800 0.003 0.000 2.581 128 Q HA 0.172 4.518 4.340 0.010 0.000 0.222 128 Q C 2.428 178.337 176.000 -0.151 0.000 0.904 128 Q CA 1.114 56.882 55.803 -0.059 0.000 0.923 128 Q CB 0.196 28.907 28.738 -0.044 0.000 1.117 128 Q HN 0.363 nan 8.270 nan 0.000 0.618 129 T N 0.016 114.487 114.554 -0.138 0.000 2.978 129 T HA 0.172 4.528 4.350 0.010 0.000 0.262 129 T C -0.436 173.967 174.700 -0.495 0.000 1.063 129 T CA 0.736 62.636 62.100 -0.333 0.000 1.140 129 T CB 0.158 68.936 68.868 -0.149 0.000 0.886 129 T HN 0.042 nan 8.240 nan 0.000 0.470 130 F N -0.128 119.805 119.950 -0.029 0.000 2.645 130 F HA 0.575 5.108 4.527 0.009 0.000 0.310 130 F C -0.623 175.203 175.800 0.044 0.000 1.102 130 F CA -2.011 56.009 58.000 0.033 0.000 0.952 130 F CB 1.542 40.592 39.000 0.082 0.000 1.326 130 F HN -0.084 nan 8.300 nan 0.000 0.456 131 I N -0.928 119.834 120.570 0.319 0.000 3.023 131 I HA 0.692 4.868 4.170 0.010 0.000 0.312 131 I C -2.731 173.506 176.117 0.200 0.000 1.056 131 I CA -3.072 58.349 61.300 0.201 0.000 1.033 131 I CB 1.660 39.743 38.000 0.138 0.000 1.233 131 I HN 0.230 nan 8.210 nan 0.000 0.462 132 P HA -0.062 nan 4.420 nan 0.000 0.252 132 P C 0.360 177.707 177.300 0.079 0.000 1.147 132 P CA 0.414 63.574 63.100 0.099 0.000 0.779 132 P CB 0.152 31.876 31.700 0.039 0.000 0.733 133 L N 3.535 124.806 121.223 0.079 0.000 2.265 133 L HA -0.189 4.157 4.340 0.010 0.000 0.215 133 L C 2.190 179.085 176.870 0.041 0.000 1.117 133 L CA 2.040 56.916 54.840 0.061 0.000 0.782 133 L CB -1.115 40.952 42.059 0.012 0.000 0.914 133 L HN 0.366 nan 8.230 nan 0.000 0.441 134 S N -1.224 114.396 115.700 -0.133 0.000 2.595 134 S HA -0.030 4.446 4.470 0.010 0.000 0.235 134 S C 1.998 176.570 174.600 -0.046 0.000 0.974 134 S CA 0.544 58.501 58.200 -0.405 0.000 0.942 134 S CB -0.736 61.985 63.200 -0.799 0.000 0.766 134 S HN 0.409 nan 8.310 nan 0.000 0.536 135 G N 1.072 109.886 108.800 0.023 0.000 2.534 135 G HA2 0.334 4.300 3.960 0.010 0.000 0.217 135 G HA3 0.334 4.300 3.960 0.010 0.000 0.217 135 G C 0.551 175.508 174.900 0.094 0.000 1.128 135 G CA 0.157 45.328 45.100 0.118 0.000 0.784 135 G HN 0.688 nan 8.290 nan 0.000 0.542 136 G N -0.080 108.725 108.800 0.008 0.000 2.329 136 G HA2 0.428 4.394 3.960 0.010 0.000 0.309 136 G HA3 0.428 4.394 3.960 0.010 0.000 0.309 136 G C 0.680 175.420 174.900 -0.266 0.000 1.110 136 G CA -0.677 44.368 45.100 -0.092 0.000 0.923 136 G HN 0.135 nan 8.290 nan 0.000 0.430 137 I N 1.866 122.098 120.570 -0.564 0.000 2.315 137 I HA -0.138 4.038 4.170 0.010 0.000 0.248 137 I C 2.203 178.160 176.117 -0.266 0.000 1.117 137 I CA 1.626 62.498 61.300 -0.713 0.000 1.404 137 I CB 0.184 37.693 38.000 -0.819 0.000 1.071 137 I HN 0.602 nan 8.210 nan 0.000 0.419 138 D N 0.282 120.573 120.400 -0.182 0.000 2.219 138 D HA -0.155 4.491 4.640 0.010 0.000 0.205 138 D C 2.057 178.371 176.300 0.023 0.000 0.970 138 D CA 1.071 55.025 54.000 -0.077 0.000 0.851 138 D CB -0.857 39.895 40.800 -0.081 0.000 0.943 138 D HN 0.295 nan 8.370 nan 0.000 0.488 139 V N 0.597 120.521 119.914 0.017 0.000 2.323 139 V HA -0.186 3.940 4.120 0.010 0.000 0.244 139 V C 2.820 179.040 176.094 0.211 0.000 1.041 139 V CA 1.104 63.457 62.300 0.089 0.000 1.025 139 V CB -0.284 31.589 31.823 0.083 0.000 0.656 139 V HN 0.115 nan 8.190 nan 0.000 0.451 140 V N 0.462 120.492 119.914 0.193 0.000 2.261 140 V HA -0.267 3.859 4.120 0.010 0.000 0.246 140 V C 2.728 178.964 176.094 0.237 0.000 1.047 140 V CA 2.182 64.661 62.300 0.297 0.000 1.015 140 V CB -1.162 30.800 31.823 0.232 0.000 0.642 140 V HN 0.555 nan 8.190 nan 0.000 0.446 141 A N -0.697 122.211 122.820 0.146 0.000 1.933 141 A HA -0.297 4.029 4.320 0.010 0.000 0.218 141 A C 2.079 179.751 177.584 0.146 0.000 1.175 141 A CA 2.245 54.359 52.037 0.128 0.000 0.628 141 A CB -0.885 18.133 19.000 0.029 0.000 0.814 141 A HN 0.808 nan 8.150 nan 0.000 0.444 142 H N -0.294 118.809 119.070 0.055 0.000 2.319 142 H HA -0.127 4.434 4.556 0.010 0.000 0.299 142 H C 1.986 177.306 175.328 -0.012 0.000 1.092 142 H CA 1.927 57.988 56.048 0.021 0.000 1.302 142 H CB 0.100 29.894 29.762 0.053 0.000 1.373 142 H HN 0.386 nan 8.280 nan 0.000 0.497 143 E N 0.384 120.778 120.200 0.323 0.000 2.047 143 E HA -0.140 4.216 4.350 0.010 0.000 0.191 143 E C 2.380 179.032 176.600 0.087 0.000 0.987 143 E CA 0.754 57.340 56.400 0.310 0.000 0.799 143 E CB -0.570 29.294 29.700 0.272 0.000 0.752 143 E HN 0.417 nan 8.360 nan 0.000 0.449 144 L N 1.300 122.554 121.223 0.051 0.000 2.131 144 L HA -0.103 4.243 4.340 0.010 0.000 0.210 144 L C 2.114 178.827 176.870 -0.260 0.000 1.092 144 L CA 1.659 56.427 54.840 -0.120 0.000 0.759 144 L CB -0.745 41.350 42.059 0.061 0.000 0.903 144 L HN 0.041 nan 8.230 nan 0.000 0.435 145 T N -1.610 112.864 114.554 -0.132 0.000 2.881 145 T HA -0.168 4.188 4.350 0.010 0.000 0.270 145 T C 1.707 176.241 174.700 -0.276 0.000 1.068 145 T CA 1.220 63.228 62.100 -0.152 0.000 1.131 145 T CB -0.384 68.472 68.868 -0.020 0.000 0.871 145 T HN 0.432 nan 8.240 nan 0.000 0.479 146 H N 0.933 119.838 119.070 -0.275 0.000 2.421 146 H HA 0.103 4.665 4.556 0.011 0.000 0.298 146 H C 2.528 177.534 175.328 -0.537 0.000 1.087 146 H CA 1.249 57.121 56.048 -0.293 0.000 1.330 146 H CB -0.473 29.180 29.762 -0.182 0.000 1.388 146 H HN 0.409 nan 8.280 nan 0.000 0.526 147 A N 0.436 122.696 122.820 -0.933 0.000 1.898 147 A HA -0.096 4.230 4.320 0.010 0.000 0.216 147 A C 2.841 180.200 177.584 -0.374 0.000 1.181 147 A CA 1.445 52.754 52.037 -1.214 0.000 0.620 147 A CB -0.764 16.879 19.000 -2.262 0.000 0.819 147 A HN 0.212 nan 8.150 nan 0.000 0.442 148 V N -0.287 119.424 119.914 -0.339 0.000 2.295 148 V HA -0.234 3.892 4.120 0.010 0.000 0.246 148 V C 2.752 178.794 176.094 -0.087 0.000 1.049 148 V CA 2.519 64.691 62.300 -0.213 0.000 1.024 148 V CB -1.288 30.292 31.823 -0.405 0.000 0.648 148 V HN 0.596 nan 8.190 nan 0.000 0.447 149 T N -0.375 114.131 114.554 -0.080 0.000 2.708 149 T HA -0.193 4.163 4.350 0.010 0.000 0.266 149 T C 1.641 176.359 174.700 0.031 0.000 1.037 149 T CA 1.719 63.819 62.100 -0.000 0.000 1.146 149 T CB -0.424 68.480 68.868 0.060 0.000 0.865 149 T HN 0.462 nan 8.240 nan 0.000 0.435 150 D N 0.104 120.522 120.400 0.030 0.000 2.182 150 D HA -0.061 4.585 4.640 0.010 0.000 0.201 150 D C 1.426 177.724 176.300 -0.003 0.000 0.986 150 D CA 1.060 55.078 54.000 0.029 0.000 0.847 150 D CB -0.262 40.572 40.800 0.056 0.000 0.942 150 D HN 0.480 nan 8.370 nan 0.000 0.467 151 Y N -0.026 120.271 120.300 -0.006 0.000 2.523 151 Y HA 0.010 4.566 4.550 0.010 0.000 0.279 151 Y C 2.121 178.005 175.900 -0.027 0.000 1.139 151 Y CA 0.858 58.966 58.100 0.013 0.000 1.296 151 Y CB 0.298 38.786 38.460 0.047 0.000 1.045 151 Y HN 0.043 nan 8.280 nan 0.000 0.538 152 T N -4.370 110.229 114.554 0.074 0.000 3.166 152 T HA 0.302 4.658 4.350 0.010 0.000 0.182 152 T C 2.156 176.844 174.700 -0.019 0.000 0.810 152 T CA 0.387 62.484 62.100 -0.005 0.000 1.441 152 T CB -0.841 67.979 68.868 -0.080 0.000 2.201 152 T HN -0.067 nan 8.240 nan 0.000 0.414 153 A N 1.177 123.984 122.820 -0.022 0.000 1.940 153 A HA 0.366 4.692 4.320 0.010 0.000 0.219 153 A C 2.247 179.841 177.584 0.016 0.000 1.176 153 A CA 1.961 53.996 52.037 -0.003 0.000 0.631 153 A CB -1.749 17.262 19.000 0.018 0.000 0.814 153 A HN 2.023 nan 8.150 nan 0.000 0.446 154 G N -1.422 107.394 108.800 0.027 0.000 2.176 154 G HA2 -0.226 3.740 3.960 0.010 0.000 0.252 154 G HA3 -0.226 3.740 3.960 0.010 0.000 0.252 154 G C 0.068 175.004 174.900 0.059 0.000 1.024 154 G CA 0.195 45.313 45.100 0.030 0.000 0.755 154 G HN 0.576 nan 8.290 nan 0.000 0.507 155 L N 0.278 121.552 121.223 0.086 0.000 2.667 155 L HA 0.045 4.391 4.340 0.010 0.000 0.278 155 L C 1.598 178.552 176.870 0.139 0.000 1.217 155 L CA 0.121 55.030 54.840 0.114 0.000 0.935 155 L CB 0.161 42.309 42.059 0.147 0.000 1.193 155 L HN 0.209 nan 8.230 nan 0.000 0.493 156 I N 3.704 124.342 120.570 0.115 0.000 2.683 156 I HA -0.186 3.990 4.170 0.010 0.000 0.286 156 I C 0.356 176.580 176.117 0.178 0.000 1.175 156 I CA 0.199 61.574 61.300 0.124 0.000 1.429 156 I CB 0.073 38.122 38.000 0.082 0.000 1.371 156 I HN 0.459 nan 8.210 nan 0.000 0.569 157 Y N 7.338 127.660 120.300 0.038 0.000 2.889 157 Y HA 0.108 4.663 4.550 0.009 0.000 0.367 157 Y C 0.373 176.294 175.900 0.036 0.000 1.197 157 Y CA -0.089 58.031 58.100 0.033 0.000 1.993 157 Y CB -0.487 37.980 38.460 0.011 0.000 2.112 157 Y HN 0.543 nan 8.280 nan 0.000 0.413 158 Q N 0.725 120.496 119.800 -0.047 0.000 2.594 158 Q HA 0.327 4.673 4.340 0.010 0.000 0.278 158 Q C -0.575 175.400 176.000 -0.042 0.000 0.961 158 Q CA -1.026 54.737 55.803 -0.066 0.000 0.844 158 Q CB 1.112 29.852 28.738 0.003 0.000 1.475 158 Q HN 0.293 nan 8.270 nan 0.000 0.389 159 N N 1.040 119.713 118.700 -0.045 0.000 1.202 159 N HA -0.296 4.450 4.740 0.010 0.000 0.108 159 N C 0.562 176.051 175.510 -0.035 0.000 0.816 159 N CA 1.539 54.563 53.050 -0.043 0.000 0.848 159 N CB -0.814 37.647 38.487 -0.043 0.000 0.972 159 N HN 0.897 nan 8.380 nan 0.000 0.645 160 E N 0.474 120.631 120.200 -0.072 0.000 2.077 160 E HA -0.147 4.209 4.350 0.010 0.000 0.193 160 E C 1.954 178.669 176.600 0.192 0.000 0.989 160 E CA 1.834 58.202 56.400 -0.054 0.000 0.800 160 E CB -0.170 29.382 29.700 -0.247 0.000 0.746 160 E HN 0.618 nan 8.360 nan 0.000 0.452 161 S N 0.034 115.807 115.700 0.122 0.000 2.399 161 S HA -0.098 4.377 4.470 0.010 0.000 0.231 161 S C 2.154 176.841 174.600 0.144 0.000 1.022 161 S CA 1.027 59.315 58.200 0.147 0.000 0.983 161 S CB -0.522 62.739 63.200 0.101 0.000 0.803 161 S HN 0.306 nan 8.310 nan 0.000 0.480 162 G N 1.190 110.031 108.800 0.067 0.000 2.421 162 G HA2 0.196 4.162 3.960 0.010 0.000 0.217 162 G HA3 0.196 4.162 3.960 0.010 0.000 0.217 162 G C 1.615 176.502 174.900 -0.021 0.000 1.143 162 G CA 0.583 45.654 45.100 -0.049 0.000 0.784 162 G HN 0.749 nan 8.290 nan 0.000 0.541 163 A N 0.769 123.654 122.820 0.108 0.000 1.930 163 A HA 0.115 4.441 4.320 0.010 0.000 0.217 163 A C 2.349 180.081 177.584 0.246 0.000 1.175 163 A CA 1.021 53.187 52.037 0.215 0.000 0.627 163 A CB -0.287 18.984 19.000 0.452 0.000 0.815 163 A HN 0.365 nan 8.150 nan 0.000 0.443 164 I N -0.069 120.676 120.570 0.291 0.000 2.252 164 I HA -0.235 3.941 4.170 0.010 0.000 0.245 164 I C 2.499 178.736 176.117 0.199 0.000 1.102 164 I CA 1.246 62.673 61.300 0.211 0.000 1.385 164 I CB -0.442 37.688 38.000 0.217 0.000 1.064 164 I HN 0.399 nan 8.210 nan 0.000 0.414 165 N N 1.093 119.923 118.700 0.216 0.000 2.043 165 N HA -0.236 4.510 4.740 0.010 0.000 0.193 165 N C 1.786 177.457 175.510 0.269 0.000 1.037 165 N CA 1.671 54.882 53.050 0.269 0.000 0.851 165 N CB -0.073 38.640 38.487 0.377 0.000 1.027 165 N HN 0.238 nan 8.380 nan 0.000 0.422 166 E N 0.678 121.037 120.200 0.265 0.000 2.051 166 E HA -0.094 4.262 4.350 0.010 0.000 0.192 166 E C 1.878 178.571 176.600 0.155 0.000 0.991 166 E CA 1.067 57.614 56.400 0.246 0.000 0.799 166 E CB -0.531 29.251 29.700 0.136 0.000 0.748 166 E HN 0.466 nan 8.360 nan 0.000 0.449 167 A N 1.413 124.318 122.820 0.141 0.000 1.902 167 A HA -0.165 4.161 4.320 0.010 0.000 0.217 167 A C 2.207 179.833 177.584 0.069 0.000 1.181 167 A CA 1.097 53.197 52.037 0.104 0.000 0.623 167 A CB -0.476 18.577 19.000 0.089 0.000 0.818 167 A HN 0.159 nan 8.150 nan 0.000 0.443 168 I N 0.160 120.802 120.570 0.119 0.000 2.208 168 I HA -0.182 3.994 4.170 0.010 0.000 0.245 168 I C 2.543 178.727 176.117 0.113 0.000 1.097 168 I CA 1.745 63.153 61.300 0.180 0.000 1.363 168 I CB -1.414 36.749 38.000 0.272 0.000 1.051 168 I HN 0.231 nan 8.210 nan 0.000 0.413 169 S N 0.405 116.035 115.700 -0.117 0.000 2.383 169 S HA -0.148 4.328 4.470 0.010 0.000 0.227 169 S C 1.571 176.079 174.600 -0.152 0.000 1.026 169 S CA 1.095 59.046 58.200 -0.415 0.000 0.981 169 S CB -0.112 62.237 63.200 -1.418 0.000 0.818 169 S HN 0.422 nan 8.310 nan 0.000 0.472 170 D N 1.341 121.766 120.400 0.041 0.000 2.123 170 D HA 0.033 4.679 4.640 0.010 0.000 0.200 170 D C 1.844 178.164 176.300 0.032 0.000 0.976 170 D CA 0.686 54.795 54.000 0.181 0.000 0.831 170 D CB -0.281 40.630 40.800 0.186 0.000 0.974 170 D HN 0.337 nan 8.370 nan 0.000 0.469 171 I N 0.056 120.583 120.570 -0.071 0.000 2.113 171 I HA -0.279 3.897 4.170 0.010 0.000 0.238 171 I C 2.040 177.957 176.117 -0.332 0.000 1.070 171 I CA 1.016 62.162 61.300 -0.257 0.000 1.332 171 I CB -0.243 37.452 38.000 -0.509 0.000 1.044 171 I HN -0.095 nan 8.210 nan 0.000 0.402 172 F N 0.822 120.743 119.950 -0.048 0.000 2.325 172 F HA -0.019 4.512 4.527 0.008 0.000 0.299 172 F C 2.462 178.142 175.800 -0.200 0.000 1.090 172 F CA 1.113 59.049 58.000 -0.106 0.000 1.392 172 F CB -1.210 37.808 39.000 0.030 0.000 1.053 172 F HN 0.006 nan 8.300 nan 0.000 0.521 173 G N -0.974 107.848 108.800 0.038 0.000 2.422 173 G HA2 -0.200 3.766 3.960 0.010 0.000 0.218 173 G HA3 -0.200 3.766 3.960 0.010 0.000 0.218 173 G C 1.773 176.618 174.900 -0.093 0.000 1.146 173 G CA 1.458 46.560 45.100 0.004 0.000 0.769 173 G HN 0.281 nan 8.290 nan 0.000 0.547 174 T N 1.178 115.663 114.554 -0.113 0.000 2.812 174 T HA 0.042 4.398 4.350 0.010 0.000 0.264 174 T C 2.421 177.023 174.700 -0.164 0.000 1.042 174 T CA 0.576 62.568 62.100 -0.179 0.000 1.140 174 T CB -0.158 68.568 68.868 -0.236 0.000 0.870 174 T HN 0.131 nan 8.240 nan 0.000 0.445 175 L N 0.794 121.884 121.223 -0.220 0.000 2.131 175 L HA -0.062 4.284 4.340 0.010 0.000 0.210 175 L C 2.553 179.245 176.870 -0.297 0.000 1.092 175 L CA 0.766 55.483 54.840 -0.204 0.000 0.759 175 L CB -0.573 41.379 42.059 -0.178 0.000 0.903 175 L HN 0.160 nan 8.230 nan 0.000 0.435 176 V N -0.176 119.455 119.914 -0.473 0.000 2.453 176 V HA -0.261 3.865 4.120 0.010 0.000 0.247 176 V C 2.447 178.477 176.094 -0.108 0.000 1.048 176 V CA 1.794 63.827 62.300 -0.446 0.000 1.049 176 V CB -0.337 31.249 31.823 -0.394 0.000 0.672 176 V HN 0.493 nan 8.190 nan 0.000 0.457 177 E N -0.194 119.915 120.200 -0.151 0.000 2.077 177 E HA -0.241 4.115 4.350 0.010 0.000 0.193 177 E C 2.065 178.557 176.600 -0.180 0.000 0.989 177 E CA 1.576 57.862 56.400 -0.189 0.000 0.800 177 E CB -0.181 29.349 29.700 -0.284 0.000 0.746 177 E HN 0.557 nan 8.360 nan 0.000 0.452 178 F N -0.349 119.501 119.950 -0.167 0.000 2.234 178 F HA -0.142 4.393 4.527 0.012 0.000 0.299 178 F C 2.155 177.943 175.800 -0.020 0.000 1.087 178 F CA 1.271 59.198 58.000 -0.123 0.000 1.340 178 F CB -0.441 38.454 39.000 -0.175 0.000 1.031 178 F HN 0.193 nan 8.300 nan 0.000 0.500 179 Y N 0.537 120.875 120.300 0.063 0.000 2.145 179 Y HA -0.198 4.356 4.550 0.007 0.000 0.286 179 Y C 2.308 178.236 175.900 0.046 0.000 1.145 179 Y CA 1.367 59.509 58.100 0.070 0.000 1.148 179 Y CB -0.740 37.770 38.460 0.083 0.000 0.981 179 Y HN -0.034 nan 8.280 nan 0.000 0.507 180 A N 0.215 123.029 122.820 -0.010 0.000 2.067 180 A HA -0.136 4.190 4.320 0.010 0.000 0.219 180 A C 1.292 178.825 177.584 -0.085 0.000 1.158 180 A CA 1.118 53.112 52.037 -0.072 0.000 0.661 180 A CB -0.785 18.241 19.000 0.044 0.000 0.801 180 A HN 0.703 nan 8.150 nan 0.000 0.452 181 N N -1.494 117.161 118.700 -0.076 0.000 2.735 181 N HA -0.193 4.553 4.740 0.010 0.000 0.248 181 N C -0.530 174.931 175.510 -0.082 0.000 1.083 181 N CA 1.391 54.398 53.050 -0.072 0.000 0.703 181 N CB -1.552 36.911 38.487 -0.041 0.000 1.005 181 N HN 0.759 nan 8.380 nan 0.000 0.550 182 K N 0.139 120.478 120.400 -0.102 0.000 2.449 182 K HA 0.542 4.868 4.320 0.010 0.000 0.257 182 K C 0.044 176.568 176.600 -0.125 0.000 0.989 182 K CA -0.613 55.627 56.287 -0.079 0.000 0.916 182 K CB 0.599 33.080 32.500 -0.031 0.000 1.136 182 K HN 0.118 nan 8.250 nan 0.000 0.439 183 N N 2.072 120.701 118.700 -0.118 0.000 2.727 183 N HA -0.114 4.632 4.740 0.010 0.000 0.249 183 N C -2.188 173.177 175.510 -0.242 0.000 1.048 183 N CA 0.879 53.849 53.050 -0.133 0.000 0.714 183 N CB -1.185 37.249 38.487 -0.089 0.000 0.959 183 N HN 0.691 nan 8.380 nan 0.000 0.544 184 P HA 0.184 nan 4.420 nan 0.000 0.269 184 P C -0.010 176.858 177.300 -0.720 0.000 1.215 184 P CA 0.544 63.156 63.100 -0.814 0.000 0.780 184 P CB 0.775 31.621 31.700 -1.423 0.000 0.898 185 D N -0.719 119.227 120.400 -0.756 0.000 2.738 185 D HA 0.220 4.866 4.640 0.010 0.000 0.308 185 D C -1.260 174.927 176.300 -0.187 0.000 1.311 185 D CA -0.609 53.244 54.000 -0.245 0.000 0.799 185 D CB -0.312 40.451 40.800 -0.062 0.000 1.332 185 D HN 0.250 nan 8.370 nan 0.000 0.441 186 W N 0.221 121.601 121.300 0.134 0.000 3.015 186 W HA 0.361 5.025 4.660 0.006 0.000 0.429 186 W C -0.048 176.490 176.519 0.031 0.000 0.976 186 W CA -0.392 57.033 57.345 0.135 0.000 2.086 186 W CB 0.456 30.011 29.460 0.158 0.000 1.125 186 W HN 0.084 nan 8.180 nan 0.000 0.721 187 E N 0.567 120.848 120.200 0.136 0.000 2.239 187 E HA 0.423 4.779 4.350 0.010 0.000 0.261 187 E C -0.175 176.445 176.600 0.035 0.000 1.016 187 E CA -0.735 55.723 56.400 0.097 0.000 0.882 187 E CB 2.063 31.814 29.700 0.085 0.000 1.190 187 E HN -0.209 nan 8.360 nan 0.000 0.415 188 I N 0.403 120.977 120.570 0.006 0.000 2.418 188 I HA 0.244 4.420 4.170 0.010 0.000 0.287 188 I C 1.031 177.107 176.117 -0.069 0.000 1.008 188 I CA -0.254 61.029 61.300 -0.028 0.000 1.104 188 I CB 0.596 38.587 38.000 -0.016 0.000 1.264 188 I HN 0.776 nan 8.210 nan 0.000 0.438 189 G N 5.373 114.155 108.800 -0.030 0.000 2.155 189 G HA2 -0.276 3.690 3.960 0.010 0.000 0.257 189 G HA3 -0.276 3.690 3.960 0.010 0.000 0.257 189 G C 1.002 175.945 174.900 0.071 0.000 0.983 189 G CA 0.626 45.745 45.100 0.032 0.000 0.676 189 G HN 0.761 nan 8.290 nan 0.000 0.528 190 E N 0.874 121.090 120.200 0.026 0.000 2.209 190 E HA -0.148 4.208 4.350 0.010 0.000 0.196 190 E C 1.314 177.960 176.600 0.077 0.000 0.993 190 E CA 1.636 58.073 56.400 0.062 0.000 0.819 190 E CB -0.421 29.302 29.700 0.038 0.000 0.745 190 E HN 0.451 nan 8.360 nan 0.000 0.477 191 D N 0.846 121.279 120.400 0.054 0.000 2.269 191 D HA -0.068 4.578 4.640 0.010 0.000 0.208 191 D C 1.810 178.168 176.300 0.097 0.000 0.963 191 D CA 1.635 55.665 54.000 0.051 0.000 0.864 191 D CB 0.424 41.231 40.800 0.012 0.000 0.936 191 D HN 0.366 nan 8.370 nan 0.000 0.505 192 V N -2.937 117.080 119.914 0.172 0.000 3.432 192 V HA 0.246 4.372 4.120 0.010 0.000 0.298 192 V C 0.074 176.377 176.094 0.349 0.000 1.464 192 V CA -0.731 61.721 62.300 0.254 0.000 1.046 192 V CB -0.702 31.294 31.823 0.290 0.000 0.887 192 V HN -0.123 nan 8.190 nan 0.000 0.441 193 Y N 3.373 123.695 120.300 0.036 0.000 2.304 193 Y HA 0.473 5.029 4.550 0.010 0.000 0.328 193 Y C 1.284 177.039 175.900 -0.243 0.000 1.123 193 Y CA 0.145 58.058 58.100 -0.311 0.000 1.218 193 Y CB 0.948 39.218 38.460 -0.317 0.000 1.207 193 Y HN 0.587 nan 8.280 nan 0.000 0.495 194 T N 5.547 119.587 114.554 -0.858 0.000 2.710 194 T HA -0.135 4.221 4.350 0.010 0.000 0.478 194 T C -1.701 172.836 174.700 -0.270 0.000 0.784 194 T CA 0.113 61.846 62.100 -0.611 0.000 2.529 194 T CB -1.011 67.384 68.868 -0.788 0.000 1.603 194 T HN 0.711 nan 8.240 nan 0.000 0.473 195 P HA -0.094 nan 4.420 nan 0.000 0.220 195 P C 1.658 178.917 177.300 -0.067 0.000 1.144 195 P CA 1.584 64.643 63.100 -0.069 0.000 0.800 195 P CB -0.477 31.206 31.700 -0.028 0.000 0.772 196 G N -0.874 107.869 108.800 -0.095 0.000 2.777 196 G HA2 0.132 4.098 3.960 0.010 0.000 0.211 196 G HA3 0.132 4.098 3.960 0.010 0.000 0.211 196 G C 0.734 175.592 174.900 -0.069 0.000 1.149 196 G CA -0.046 45.011 45.100 -0.071 0.000 0.785 196 G HN 0.250 nan 8.290 nan 0.000 0.536 197 I N 0.798 121.313 120.570 -0.092 0.000 2.433 197 I HA 0.303 4.479 4.170 0.010 0.000 0.292 197 I C -0.258 175.840 176.117 -0.031 0.000 1.001 197 I CA -0.618 60.644 61.300 -0.062 0.000 1.119 197 I CB 2.206 40.156 38.000 -0.084 0.000 1.289 197 I HN -0.079 nan 8.210 nan 0.000 0.438 198 S N 3.610 119.306 115.700 -0.006 0.000 2.585 198 S HA 0.548 5.024 4.470 0.010 0.000 0.277 198 S C 0.971 175.592 174.600 0.034 0.000 1.241 198 S CA 0.521 58.728 58.200 0.011 0.000 1.041 198 S CB 1.088 64.293 63.200 0.008 0.000 0.987 198 S HN 1.070 nan 8.310 nan 0.000 0.512 199 G N 3.295 112.122 108.800 0.045 0.000 2.168 199 G HA2 -0.217 3.749 3.960 0.010 0.000 0.263 199 G HA3 -0.217 3.749 3.960 0.010 0.000 0.263 199 G C -0.135 174.834 174.900 0.114 0.000 0.977 199 G CA 0.639 45.778 45.100 0.065 0.000 0.659 199 G HN 0.929 nan 8.290 nan 0.000 0.533 200 D N -0.163 120.324 120.400 0.144 0.000 2.549 200 D HA 0.804 5.450 4.640 0.010 0.000 0.270 200 D C 0.467 176.887 176.300 0.200 0.000 1.181 200 D CA 0.111 54.261 54.000 0.250 0.000 1.070 200 D CB 1.317 42.278 40.800 0.268 0.000 1.154 200 D HN 0.967 nan 8.370 nan 0.000 0.602 201 S N -1.703 114.016 115.700 0.030 0.000 2.661 201 S HA 0.281 4.757 4.470 0.010 0.000 0.268 201 S C 0.292 174.263 174.600 -1.048 0.000 1.162 201 S CA -0.773 57.259 58.200 -0.280 0.000 0.817 201 S CB 0.872 64.008 63.200 -0.106 0.000 1.141 201 S HN 0.310 nan 8.310 nan 0.000 0.477 202 L N 0.644 121.266 121.223 -1.001 0.000 2.095 202 L HA 0.443 4.789 4.340 0.010 0.000 0.204 202 L C 0.836 177.291 176.870 -0.693 0.000 1.080 202 L CA 1.587 55.812 54.840 -1.025 0.000 0.759 202 L CB -0.522 41.194 42.059 -0.571 0.000 0.914 202 L HN 0.724 nan 8.230 nan 0.000 0.439 203 R N -2.074 118.198 120.500 -0.381 0.000 2.799 203 R HA 0.502 4.848 4.340 0.010 0.000 0.270 203 R C -1.218 175.168 176.300 0.144 0.000 1.010 203 R CA -0.547 55.526 56.100 -0.046 0.000 0.916 203 R CB 1.866 32.181 30.300 0.026 0.000 1.228 203 R HN -0.041 nan 8.270 nan 0.000 0.469 204 S N 0.929 116.788 115.700 0.264 0.000 2.594 204 S HA 0.334 4.810 4.470 0.010 0.000 0.296 204 S C 0.470 175.113 174.600 0.070 0.000 1.124 204 S CA -0.623 57.682 58.200 0.176 0.000 1.011 204 S CB 1.350 64.630 63.200 0.132 0.000 1.016 204 S HN 0.667 nan 8.310 nan 0.000 0.485 205 M N 2.891 122.528 119.600 0.062 0.000 2.394 205 M HA 0.011 4.497 4.480 0.010 0.000 0.266 205 M C 2.232 178.381 176.300 -0.252 0.000 1.098 205 M CA 0.975 56.292 55.300 0.029 0.000 1.149 205 M CB -0.301 32.444 32.600 0.243 0.000 1.369 205 M HN 0.811 nan 8.290 nan 0.000 0.450 206 S N -0.611 114.793 115.700 -0.494 0.000 2.406 206 S HA -0.090 4.386 4.470 0.010 0.000 0.228 206 S C 0.629 174.846 174.600 -0.638 0.000 1.020 206 S CA 1.091 58.563 58.200 -1.213 0.000 0.965 206 S CB -0.078 62.482 63.200 -1.067 0.000 0.798 206 S HN 0.419 nan 8.310 nan 0.000 0.488 207 D N 0.812 121.016 120.400 -0.327 0.000 2.668 207 D HA 0.411 5.057 4.640 0.010 0.000 0.247 207 D C -2.484 173.743 176.300 -0.121 0.000 1.268 207 D CA -1.967 51.908 54.000 -0.209 0.000 0.842 207 D CB 1.236 41.919 40.800 -0.195 0.000 1.399 207 D HN -0.099 nan 8.370 nan 0.000 0.530 208 P HA -0.175 nan 4.420 nan 0.000 0.217 208 P C 1.289 178.604 177.300 0.026 0.000 1.151 208 P CA 1.680 64.796 63.100 0.028 0.000 0.849 208 P CB 0.273 32.009 31.700 0.060 0.000 0.787 209 A N -0.335 122.491 122.820 0.009 0.000 2.076 209 A HA -0.247 4.079 4.320 0.010 0.000 0.220 209 A C 2.223 179.760 177.584 -0.078 0.000 1.160 209 A CA 1.699 53.740 52.037 0.007 0.000 0.653 209 A CB -1.218 17.801 19.000 0.032 0.000 0.801 209 A HN 0.165 nan 8.150 nan 0.000 0.455 210 K N -1.575 118.705 120.400 -0.201 0.000 2.160 210 K HA -0.184 4.142 4.320 0.010 0.000 0.206 210 K C 0.227 176.506 176.600 -0.534 0.000 1.047 210 K CA 1.616 57.648 56.287 -0.424 0.000 0.930 210 K CB -0.213 31.900 32.500 -0.646 0.000 0.720 210 K HN 0.574 nan 8.250 nan 0.000 0.450 211 Y N -0.617 119.684 120.300 0.002 0.000 2.720 211 Y HA 0.298 4.853 4.550 0.009 0.000 0.277 211 Y C 0.913 176.817 175.900 0.008 0.000 1.144 211 Y CA -0.198 57.902 58.100 0.001 0.000 1.221 211 Y CB 0.946 39.395 38.460 -0.018 0.000 1.163 211 Y HN 0.251 nan 8.280 nan 0.000 0.537 212 G N -0.154 108.697 108.800 0.086 0.000 2.148 212 G HA2 -0.249 3.717 3.960 0.010 0.000 0.254 212 G HA3 -0.249 3.717 3.960 0.010 0.000 0.254 212 G C -0.279 174.671 174.900 0.083 0.000 0.981 212 G CA 0.092 45.237 45.100 0.075 0.000 0.670 212 G HN 0.287 nan 8.290 nan 0.000 0.528 213 D N 1.395 121.856 120.400 0.102 0.000 2.225 213 D HA 0.452 5.098 4.640 0.010 0.000 0.249 213 D C -1.915 174.461 176.300 0.126 0.000 1.052 213 D CA -1.217 52.849 54.000 0.111 0.000 0.909 213 D CB 1.664 42.540 40.800 0.126 0.000 1.186 213 D HN 0.160 nan 8.370 nan 0.000 0.431 214 P HA 0.053 nan 4.420 nan 0.000 0.268 214 P C -0.218 177.214 177.300 0.219 0.000 1.205 214 P CA -0.116 63.097 63.100 0.188 0.000 0.771 214 P CB 0.806 32.620 31.700 0.190 0.000 0.858 215 D N -0.596 119.983 120.400 0.299 0.000 2.535 215 D HA 0.112 4.758 4.640 0.010 0.000 0.229 215 D C 0.065 176.707 176.300 0.570 0.000 1.238 215 D CA 0.034 54.251 54.000 0.361 0.000 0.824 215 D CB -0.267 40.753 40.800 0.366 0.000 1.045 215 D HN 0.417 nan 8.370 nan 0.000 0.500 216 H N -0.777 118.488 119.070 0.325 0.000 3.085 216 H HA 0.062 4.624 4.556 0.010 0.000 0.356 216 H C -0.733 174.734 175.328 0.233 0.000 1.178 216 H CA -0.571 55.626 56.048 0.248 0.000 1.214 216 H CB 1.150 30.906 29.762 -0.010 0.000 1.881 216 H HN -0.182 nan 8.280 nan 0.000 0.538 217 Y N 3.181 123.426 120.300 -0.092 0.000 2.193 217 Y HA -0.277 4.280 4.550 0.010 0.000 0.285 217 Y C 2.523 178.519 175.900 0.160 0.000 1.166 217 Y CA 2.661 60.807 58.100 0.075 0.000 1.181 217 Y CB 0.007 38.471 38.460 0.007 0.000 0.976 217 Y HN 0.601 nan 8.280 nan 0.000 0.520 218 S N -0.799 115.140 115.700 0.398 0.000 2.500 218 S HA -0.142 4.334 4.470 0.010 0.000 0.239 218 S C 1.332 175.963 174.600 0.051 0.000 0.989 218 S CA 1.163 59.467 58.200 0.174 0.000 0.951 218 S CB -0.380 62.901 63.200 0.134 0.000 0.759 218 S HN 0.526 nan 8.310 nan 0.000 0.523 219 K N 1.353 121.809 120.400 0.094 0.000 2.455 219 K HA 0.171 4.497 4.320 0.010 0.000 0.206 219 K C 0.208 176.843 176.600 0.059 0.000 1.027 219 K CA -0.410 55.920 56.287 0.072 0.000 1.113 219 K CB 0.436 33.009 32.500 0.121 0.000 0.850 219 K HN 0.561 nan 8.250 nan 0.000 0.503 220 R N 0.397 120.877 120.500 -0.034 0.000 2.643 220 R HA 0.018 4.363 4.340 0.010 0.000 0.270 220 R C -0.620 175.680 176.300 0.000 0.000 1.061 220 R CA -0.360 55.709 56.100 -0.050 0.000 1.107 220 R CB 0.151 30.266 30.300 -0.309 0.000 0.999 220 R HN -0.048 nan 8.270 nan 0.000 0.460 221 Y N 2.322 122.587 120.300 -0.058 0.000 2.316 221 Y HA 0.111 4.667 4.550 0.010 0.000 0.331 221 Y C 0.631 176.486 175.900 -0.074 0.000 1.083 221 Y CA 0.164 58.238 58.100 -0.042 0.000 1.206 221 Y CB 1.384 39.842 38.460 -0.004 0.000 1.195 221 Y HN 0.859 nan 8.280 nan 0.000 0.497 222 T N 1.462 115.636 114.554 -0.633 0.000 3.085 222 T HA 0.374 4.730 4.350 0.010 0.000 0.264 222 T C 0.881 175.184 174.700 -0.661 0.000 1.019 222 T CA 0.105 61.898 62.100 -0.512 0.000 0.910 222 T CB -0.343 68.340 68.868 -0.309 0.000 1.059 222 T HN 0.742 nan 8.240 nan 0.000 0.542 223 G N 1.631 109.600 108.800 -1.386 0.000 2.525 223 G HA2 0.363 4.329 3.960 0.010 0.000 0.276 223 G HA3 0.363 4.329 3.960 0.010 0.000 0.276 223 G C 1.012 175.755 174.900 -0.260 0.000 1.388 223 G CA 0.397 45.022 45.100 -0.792 0.000 1.050 223 G HN 0.401 nan 8.290 nan 0.000 0.520 224 T N -2.966 111.603 114.554 0.026 0.000 3.001 224 T HA 0.214 4.570 4.350 0.010 0.000 0.251 224 T C 0.903 175.708 174.700 0.176 0.000 1.040 224 T CA 0.041 62.193 62.100 0.085 0.000 0.985 224 T CB -0.004 68.890 68.868 0.043 0.000 1.011 224 T HN 0.476 nan 8.240 nan 0.000 0.509 225 Q N 1.710 121.687 119.800 0.296 0.000 2.432 225 Q HA 0.220 4.566 4.340 0.010 0.000 0.264 225 Q C -0.088 176.004 176.000 0.154 0.000 1.035 225 Q CA 0.281 56.196 55.803 0.188 0.000 0.908 225 Q CB 0.192 29.002 28.738 0.121 0.000 1.280 225 Q HN 0.373 nan 8.270 nan 0.000 0.455 226 D N 1.487 121.943 120.400 0.094 0.000 2.689 226 D HA -0.238 4.408 4.640 0.010 0.000 0.237 226 D C -1.091 175.261 176.300 0.087 0.000 1.148 226 D CA 1.041 55.105 54.000 0.107 0.000 0.656 226 D CB -1.638 39.217 40.800 0.092 0.000 1.050 226 D HN 0.861 nan 8.370 nan 0.000 0.426 227 N N -0.738 118.008 118.700 0.077 0.000 2.716 227 N HA -0.161 4.585 4.740 0.010 0.000 0.250 227 N C 0.894 176.418 175.510 0.023 0.000 1.033 227 N CA 1.767 54.836 53.050 0.033 0.000 0.727 227 N CB -1.224 37.247 38.487 -0.028 0.000 0.950 227 N HN 0.989 nan 8.380 nan 0.000 0.541 228 G N -1.784 107.075 108.800 0.100 0.000 2.149 228 G HA2 0.126 4.092 3.960 0.010 0.000 0.235 228 G HA3 0.126 4.092 3.960 0.010 0.000 0.235 228 G C 0.798 175.817 174.900 0.198 0.000 1.018 228 G CA 0.517 45.687 45.100 0.115 0.000 0.728 228 G HN 1.618 nan 8.290 nan 0.000 0.508 229 G N -2.057 106.886 108.800 0.237 0.000 2.256 229 G HA2 -0.012 3.954 3.960 0.010 0.000 0.272 229 G HA3 -0.012 3.954 3.960 0.010 0.000 0.272 229 G C 1.650 176.596 174.900 0.077 0.000 1.076 229 G CA 1.407 46.614 45.100 0.178 0.000 0.882 229 G HN 2.169 nan 8.290 nan 0.000 0.497 230 V N -3.567 116.320 119.914 -0.045 0.000 2.515 230 V HA -0.092 4.034 4.120 0.010 0.000 0.250 230 V C 1.998 178.001 176.094 -0.151 0.000 1.058 230 V CA 2.522 64.712 62.300 -0.184 0.000 1.064 230 V CB -0.647 30.835 31.823 -0.569 0.000 0.675 230 V HN 0.532 nan 8.190 nan 0.000 0.461 231 H N -0.679 118.419 119.070 0.047 0.000 2.553 231 H HA 0.410 4.972 4.556 0.010 0.000 0.265 231 H C 1.830 177.202 175.328 0.073 0.000 0.964 231 H CA 1.012 57.113 56.048 0.088 0.000 1.156 231 H CB 0.186 29.993 29.762 0.075 0.000 1.411 231 H HN 0.430 nan 8.280 nan 0.000 0.558 232 I N -0.145 120.513 120.570 0.147 0.000 2.726 232 I HA -0.111 4.065 4.170 0.010 0.000 0.243 232 I C 1.428 177.640 176.117 0.158 0.000 1.082 232 I CA 0.305 61.671 61.300 0.109 0.000 1.447 232 I CB -0.003 38.004 38.000 0.011 0.000 1.250 232 I HN 0.136 nan 8.210 nan 0.000 0.453 233 N N 1.266 120.081 118.700 0.191 0.000 2.573 233 N HA -0.107 4.639 4.740 0.010 0.000 0.187 233 N C 1.861 177.578 175.510 0.346 0.000 1.107 233 N CA 1.326 54.545 53.050 0.282 0.000 0.918 233 N CB -0.294 38.359 38.487 0.277 0.000 0.966 233 N HN 0.385 nan 8.380 nan 0.000 0.448 234 S N -0.503 115.342 115.700 0.242 0.000 2.442 234 S HA -0.062 4.414 4.470 0.010 0.000 0.236 234 S C 2.118 176.807 174.600 0.147 0.000 1.007 234 S CA 0.987 59.302 58.200 0.192 0.000 0.965 234 S CB -0.809 62.488 63.200 0.162 0.000 0.773 234 S HN 0.330 nan 8.310 nan 0.000 0.504 235 G N 2.045 110.941 108.800 0.160 0.000 2.450 235 G HA2 -0.085 3.881 3.960 0.010 0.000 0.220 235 G HA3 -0.085 3.881 3.960 0.010 0.000 0.220 235 G C 1.328 176.293 174.900 0.108 0.000 1.130 235 G CA 0.926 46.101 45.100 0.125 0.000 0.760 235 G HN 0.594 nan 8.290 nan 0.000 0.557 236 I N 0.654 121.321 120.570 0.163 0.000 2.252 236 I HA -0.118 4.058 4.170 0.010 0.000 0.245 236 I C 2.384 178.495 176.117 -0.010 0.000 1.102 236 I CA 0.589 61.981 61.300 0.154 0.000 1.385 236 I CB -0.096 38.118 38.000 0.357 0.000 1.064 236 I HN 0.077 nan 8.210 nan 0.000 0.414 237 I N 0.548 121.063 120.570 -0.092 0.000 2.406 237 I HA -0.160 4.016 4.170 0.010 0.000 0.249 237 I C 2.121 178.185 176.117 -0.088 0.000 1.122 237 I CA 1.203 62.414 61.300 -0.149 0.000 1.431 237 I CB -1.519 36.379 38.000 -0.170 0.000 1.087 237 I HN 0.272 nan 8.210 nan 0.000 0.424 238 N N 1.471 120.153 118.700 -0.030 0.000 2.166 238 N HA -0.218 4.528 4.740 0.010 0.000 0.186 238 N C 1.830 177.315 175.510 -0.042 0.000 1.019 238 N CA 1.180 54.221 53.050 -0.015 0.000 0.856 238 N CB -0.240 38.274 38.487 0.046 0.000 0.993 238 N HN 0.249 nan 8.380 nan 0.000 0.426 239 K N 1.247 121.609 120.400 -0.064 0.000 2.057 239 K HA 0.085 4.410 4.320 0.010 0.000 0.206 239 K C 1.778 178.288 176.600 -0.150 0.000 1.050 239 K CA 1.269 57.489 56.287 -0.112 0.000 0.935 239 K CB -0.567 31.848 32.500 -0.143 0.000 0.715 239 K HN 0.095 nan 8.250 nan 0.000 0.439 240 A N 0.542 123.232 122.820 -0.217 0.000 1.902 240 A HA -0.048 4.278 4.320 0.010 0.000 0.217 240 A C 2.382 179.776 177.584 -0.316 0.000 1.181 240 A CA 2.051 53.870 52.037 -0.364 0.000 0.623 240 A CB -1.090 17.485 19.000 -0.708 0.000 0.818 240 A HN 0.424 nan 8.150 nan 0.000 0.443 241 A N -1.513 121.146 122.820 -0.270 0.000 1.902 241 A HA -0.101 4.225 4.320 0.010 0.000 0.217 241 A C 2.139 179.554 177.584 -0.282 0.000 1.181 241 A CA 1.660 53.498 52.037 -0.331 0.000 0.623 241 A CB -0.825 17.879 19.000 -0.494 0.000 0.818 241 A HN 0.760 nan 8.150 nan 0.000 0.443 242 Y N 0.576 120.649 120.300 -0.380 0.000 2.181 242 Y HA -0.173 4.385 4.550 0.013 0.000 0.288 242 Y C 1.901 177.460 175.900 -0.568 0.000 1.146 242 Y CA 1.870 59.579 58.100 -0.651 0.000 1.164 242 Y CB -0.307 37.823 38.460 -0.551 0.000 0.982 242 Y HN 0.218 nan 8.280 nan 0.000 0.515 243 L N -0.472 120.489 121.223 -0.437 0.000 2.056 243 L HA -0.217 4.129 4.340 0.010 0.000 0.207 243 L C 2.479 179.127 176.870 -0.370 0.000 1.078 243 L CA 1.390 55.982 54.840 -0.414 0.000 0.749 243 L CB -0.584 41.342 42.059 -0.222 0.000 0.901 243 L HN 0.249 nan 8.230 nan 0.000 0.433 244 I N -0.841 119.560 120.570 -0.283 0.000 2.194 244 I HA -0.352 3.823 4.170 0.010 0.000 0.246 244 I C 2.814 178.800 176.117 -0.217 0.000 1.093 244 I CA 1.635 62.828 61.300 -0.179 0.000 1.355 244 I CB -0.250 37.712 38.000 -0.064 0.000 1.046 244 I HN 0.255 nan 8.210 nan 0.000 0.413 245 S N -0.220 115.288 115.700 -0.321 0.000 2.356 245 S HA -0.111 4.365 4.470 0.010 0.000 0.219 245 S C 1.916 176.272 174.600 -0.408 0.000 1.036 245 S CA 0.902 58.922 58.200 -0.302 0.000 0.965 245 S CB 0.082 63.147 63.200 -0.226 0.000 0.864 245 S HN 0.345 nan 8.310 nan 0.000 0.471 246 Q N 0.433 119.799 119.800 -0.722 0.000 2.396 246 Q HA 0.322 4.668 4.340 0.010 0.000 0.209 246 Q C 1.292 176.993 176.000 -0.497 0.000 0.906 246 Q CA 0.637 56.023 55.803 -0.695 0.000 0.927 246 Q CB -0.138 27.885 28.738 -1.191 0.000 1.069 246 Q HN 0.625 nan 8.270 nan 0.000 0.523 247 G N 0.035 108.560 108.800 -0.458 0.000 2.855 247 G HA2 0.131 4.096 3.960 0.010 0.000 0.352 247 G HA3 0.131 4.096 3.960 0.010 0.000 0.352 247 G C 0.111 174.872 174.900 -0.232 0.000 1.415 247 G CA 0.007 44.942 45.100 -0.275 0.000 0.871 247 G HN 0.806 nan 8.290 nan 0.000 0.543 248 G N -2.804 105.922 108.800 -0.123 0.000 2.361 248 G HA2 0.593 4.559 3.960 0.010 0.000 0.331 248 G HA3 0.593 4.559 3.960 0.010 0.000 0.331 248 G C -0.658 174.234 174.900 -0.013 0.000 1.324 248 G CA 0.484 45.547 45.100 -0.061 0.000 0.984 248 G HN 1.857 nan 8.290 nan 0.000 0.586 249 T N 0.509 115.073 114.554 0.018 0.000 2.791 249 T HA 0.592 4.948 4.350 0.010 0.000 0.288 249 T C -0.878 173.880 174.700 0.096 0.000 0.999 249 T CA -0.221 61.907 62.100 0.046 0.000 0.952 249 T CB 1.210 70.091 68.868 0.021 0.000 0.938 249 T HN 0.781 nan 8.240 nan 0.000 0.444 250 H N 2.113 121.186 119.070 0.005 0.000 2.589 250 H HA 0.354 4.916 4.556 0.010 0.000 0.335 250 H C -0.681 174.714 175.328 0.111 0.000 1.019 250 H CA -1.008 55.036 56.048 -0.005 0.000 1.213 250 H CB 0.159 29.953 29.762 0.053 0.000 1.472 250 H HN 0.661 nan 8.280 nan 0.000 0.508 251 Y N 3.013 123.153 120.300 -0.266 0.000 3.305 251 Y HA -0.257 4.299 4.550 0.010 0.000 0.212 251 Y C 1.645 177.500 175.900 -0.074 0.000 1.248 251 Y CA 1.713 59.684 58.100 -0.213 0.000 1.359 251 Y CB -1.514 36.779 38.460 -0.279 0.000 1.407 251 Y HN 1.089 nan 8.280 nan 0.000 0.572 252 G N -2.238 106.595 108.800 0.056 0.000 2.179 252 G HA2 -0.257 3.709 3.960 0.010 0.000 0.260 252 G HA3 -0.257 3.709 3.960 0.010 0.000 0.260 252 G C -0.087 174.852 174.900 0.065 0.000 0.977 252 G CA -0.013 45.119 45.100 0.054 0.000 0.641 252 G HN 0.696 nan 8.290 nan 0.000 0.533 253 V N 1.712 121.684 119.914 0.096 0.000 2.370 253 V HA 0.626 4.752 4.120 0.010 0.000 0.279 253 V C 0.533 176.673 176.094 0.076 0.000 1.029 253 V CA -0.250 62.105 62.300 0.092 0.000 0.870 253 V CB 1.639 33.537 31.823 0.125 0.000 0.984 253 V HN 0.308 nan 8.190 nan 0.000 0.451 254 S N 3.915 119.642 115.700 0.045 0.000 2.525 254 S HA 0.633 5.109 4.470 0.010 0.000 0.278 254 S C -0.238 174.367 174.600 0.009 0.000 1.234 254 S CA -0.491 57.722 58.200 0.022 0.000 1.058 254 S CB 1.521 64.727 63.200 0.009 0.000 0.983 254 S HN 0.495 nan 8.310 nan 0.000 0.495 255 V N 3.572 123.478 119.914 -0.014 0.000 2.540 255 V HA 0.368 4.494 4.120 0.010 0.000 0.302 255 V C -0.301 175.753 176.094 -0.067 0.000 1.035 255 V CA -0.840 61.437 62.300 -0.039 0.000 0.873 255 V CB 1.874 33.659 31.823 -0.063 0.000 0.992 255 V HN 0.653 nan 8.190 nan 0.000 0.428 256 V N 3.978 123.856 119.914 -0.061 0.000 2.408 256 V HA 0.471 4.597 4.120 0.010 0.000 0.267 256 V C 1.101 177.134 176.094 -0.103 0.000 1.047 256 V CA -0.081 62.175 62.300 -0.074 0.000 0.937 256 V CB 1.161 32.952 31.823 -0.055 0.000 0.999 256 V HN 1.007 nan 8.190 nan 0.000 0.472 257 G N 4.132 112.852 108.800 -0.134 0.000 2.442 257 G HA2 0.412 4.378 3.960 0.010 0.000 0.249 257 G HA3 0.412 4.378 3.960 0.010 0.000 0.249 257 G C 0.615 175.434 174.900 -0.135 0.000 1.263 257 G CA -0.312 44.687 45.100 -0.169 0.000 0.846 257 G HN 0.971 nan 8.290 nan 0.000 0.555 258 I N -0.423 120.067 120.570 -0.135 0.000 4.154 258 I HA 0.544 4.720 4.170 0.010 0.000 0.334 258 I C 0.781 176.833 176.117 -0.107 0.000 1.371 258 I CA 0.031 61.257 61.300 -0.123 0.000 1.110 258 I CB -0.047 37.871 38.000 -0.136 0.000 1.085 258 I HN 0.920 nan 8.210 nan 0.000 0.398 259 G N 2.053 110.789 108.800 -0.108 0.000 2.663 259 G HA2 -0.166 3.800 3.960 0.010 0.000 0.686 259 G HA3 -0.166 3.800 3.960 0.010 0.000 0.686 259 G C 0.101 174.974 174.900 -0.045 0.000 1.246 259 G CA -0.308 44.745 45.100 -0.079 0.000 0.795 259 G HN 0.304 nan 8.290 nan 0.000 0.627 260 R N 0.244 120.720 120.500 -0.039 0.000 2.081 260 R HA -0.075 4.270 4.340 0.010 0.000 0.235 260 R C 1.967 178.284 176.300 0.029 0.000 1.131 260 R CA 1.867 57.955 56.100 -0.020 0.000 0.960 260 R CB -0.212 29.987 30.300 -0.168 0.000 0.856 260 R HN 0.620 nan 8.270 nan 0.000 0.436 261 D N 0.740 121.160 120.400 0.034 0.000 2.123 261 D HA -0.139 4.507 4.640 0.010 0.000 0.196 261 D C 1.692 178.077 176.300 0.142 0.000 0.992 261 D CA 1.341 55.392 54.000 0.085 0.000 0.833 261 D CB -0.058 40.777 40.800 0.059 0.000 0.954 261 D HN 0.228 nan 8.370 nan 0.000 0.455 262 K N 0.002 120.468 120.400 0.110 0.000 2.155 262 K HA -0.056 4.270 4.320 0.010 0.000 0.203 262 K C 2.086 178.822 176.600 0.227 0.000 1.052 262 K CA 0.175 56.565 56.287 0.172 0.000 0.948 262 K CB -0.107 32.385 32.500 -0.013 0.000 0.728 262 K HN 0.047 nan 8.250 nan 0.000 0.448 263 L N 1.013 122.325 121.223 0.149 0.000 2.012 263 L HA -0.087 4.259 4.340 0.010 0.000 0.210 263 L C 2.114 179.130 176.870 0.244 0.000 1.073 263 L CA 2.130 57.065 54.840 0.158 0.000 0.748 263 L CB -0.980 41.088 42.059 0.016 0.000 0.891 263 L HN 0.154 nan 8.230 nan 0.000 0.431 264 G N -0.627 108.315 108.800 0.237 0.000 2.418 264 G HA2 -0.223 3.743 3.960 0.010 0.000 0.217 264 G HA3 -0.223 3.743 3.960 0.010 0.000 0.217 264 G C 1.586 176.854 174.900 0.613 0.000 1.158 264 G CA 0.675 46.031 45.100 0.427 0.000 0.771 264 G HN 0.296 nan 8.290 nan 0.000 0.545 265 K N 0.428 121.121 120.400 0.489 0.000 2.057 265 K HA 0.044 4.370 4.320 0.010 0.000 0.207 265 K C 2.449 179.301 176.600 0.419 0.000 1.049 265 K CA 0.681 57.241 56.287 0.455 0.000 0.931 265 K CB -0.545 32.167 32.500 0.354 0.000 0.714 265 K HN 0.408 nan 8.250 nan 0.000 0.440 266 I N -0.136 120.686 120.570 0.420 0.000 2.179 266 I HA -0.251 3.925 4.170 0.010 0.000 0.242 266 I C 2.137 178.443 176.117 0.316 0.000 1.088 266 I CA 1.251 62.759 61.300 0.347 0.000 1.357 266 I CB -0.277 37.944 38.000 0.368 0.000 1.051 266 I HN -0.059 nan 8.210 nan 0.000 0.409 267 F N -0.341 119.761 119.950 0.254 0.000 2.259 267 F HA -0.199 4.333 4.527 0.008 0.000 0.298 267 F C 2.404 178.434 175.800 0.382 0.000 1.088 267 F CA 1.169 59.327 58.000 0.263 0.000 1.358 267 F CB -0.724 38.360 39.000 0.140 0.000 1.040 267 F HN 0.036 nan 8.300 nan 0.000 0.505 268 Y N 0.784 121.392 120.300 0.512 0.000 2.200 268 Y HA -0.181 4.375 4.550 0.010 0.000 0.290 268 Y C 2.697 178.647 175.900 0.083 0.000 1.137 268 Y CA 1.701 59.909 58.100 0.180 0.000 1.163 268 Y CB -0.411 37.889 38.460 -0.268 0.000 0.988 268 Y HN -0.081 nan 8.280 nan 0.000 0.518 269 R N 0.070 120.643 120.500 0.122 0.000 2.075 269 R HA -0.133 4.213 4.340 0.010 0.000 0.232 269 R C 2.368 178.675 176.300 0.011 0.000 1.126 269 R CA 1.252 57.369 56.100 0.028 0.000 0.963 269 R CB -0.525 29.861 30.300 0.143 0.000 0.858 269 R HN 0.422 nan 8.270 nan 0.000 0.435 270 A N 1.065 123.928 122.820 0.072 0.000 1.902 270 A HA -0.176 4.150 4.320 0.010 0.000 0.217 270 A C 2.027 179.615 177.584 0.007 0.000 1.181 270 A CA 1.290 53.374 52.037 0.079 0.000 0.623 270 A CB -0.621 18.317 19.000 -0.103 0.000 0.818 270 A HN 0.387 nan 8.150 nan 0.000 0.443 271 L N 0.398 121.599 121.223 -0.037 0.000 2.046 271 L HA -0.116 4.230 4.340 0.010 0.000 0.208 271 L C 2.552 179.313 176.870 -0.181 0.000 1.077 271 L CA 2.903 57.703 54.840 -0.068 0.000 0.747 271 L CB -0.695 41.346 42.059 -0.029 0.000 0.896 271 L HN 0.547 nan 8.230 nan 0.000 0.432 272 T N -4.648 109.701 114.554 -0.341 0.000 3.065 272 T HA 0.040 4.396 4.350 0.010 0.000 0.252 272 T C 1.456 175.991 174.700 -0.275 0.000 1.099 272 T CA 0.705 62.593 62.100 -0.354 0.000 1.063 272 T CB 0.050 68.573 68.868 -0.575 0.000 0.948 272 T HN 0.537 nan 8.240 nan 0.000 0.506 273 Q N -1.570 118.050 119.800 -0.301 0.000 2.179 273 Q HA 0.294 4.640 4.340 0.010 0.000 0.244 273 Q C 0.440 176.046 176.000 -0.656 0.000 0.808 273 Q CA -0.000 55.514 55.803 -0.481 0.000 0.955 273 Q CB 0.749 29.111 28.738 -0.627 0.000 1.141 273 Q HN 0.538 nan 8.270 nan 0.000 0.485 274 Y N -0.248 120.000 120.300 -0.085 0.000 2.652 274 Y HA 0.269 4.824 4.550 0.008 0.000 0.275 274 Y C 0.668 176.530 175.900 -0.065 0.000 1.133 274 Y CA -0.340 57.715 58.100 -0.074 0.000 1.246 274 Y CB 0.799 39.207 38.460 -0.086 0.000 1.334 274 Y HN -0.105 nan 8.280 nan 0.000 0.493 275 L N 1.726 122.994 121.223 0.075 0.000 2.439 275 L HA 0.265 4.611 4.340 0.010 0.000 0.269 275 L C 0.666 177.549 176.870 0.022 0.000 1.179 275 L CA 0.093 54.958 54.840 0.041 0.000 0.828 275 L CB 0.669 42.749 42.059 0.034 0.000 1.106 275 L HN 0.206 nan 8.230 nan 0.000 0.467 276 T N -1.377 113.195 114.554 0.029 0.000 2.888 276 T HA 0.426 4.782 4.350 0.010 0.000 0.288 276 T C -2.226 172.495 174.700 0.034 0.000 1.063 276 T CA -1.874 60.239 62.100 0.022 0.000 1.010 276 T CB 1.885 70.764 68.868 0.018 0.000 1.214 276 T HN 0.222 nan 8.240 nan 0.000 0.533 277 P HA -0.035 nan 4.420 nan 0.000 0.218 277 P C 1.230 178.560 177.300 0.050 0.000 1.148 277 P CA 1.394 64.519 63.100 0.041 0.000 0.822 277 P CB -0.128 31.589 31.700 0.029 0.000 0.784 278 T N -5.726 108.853 114.554 0.041 0.000 3.176 278 T HA 0.235 4.591 4.350 0.010 0.000 0.263 278 T C 0.555 175.283 174.700 0.048 0.000 1.021 278 T CA -0.376 61.748 62.100 0.041 0.000 0.905 278 T CB -0.730 68.154 68.868 0.027 0.000 1.057 278 T HN -0.192 nan 8.240 nan 0.000 0.558 279 S N 3.941 119.676 115.700 0.058 0.000 2.537 279 S HA 0.275 4.751 4.470 0.010 0.000 0.286 279 S C 0.565 175.227 174.600 0.104 0.000 1.299 279 S CA -0.557 57.682 58.200 0.065 0.000 1.067 279 S CB 0.051 63.289 63.200 0.063 0.000 0.864 279 S HN 0.876 nan 8.310 nan 0.000 0.494 280 N N 1.335 120.095 118.700 0.100 0.000 2.563 280 N HA 0.406 5.152 4.740 0.010 0.000 0.288 280 N C 0.423 176.100 175.510 0.278 0.000 1.246 280 N CA -0.916 52.229 53.050 0.158 0.000 0.946 280 N CB -0.170 38.359 38.487 0.071 0.000 1.213 280 N HN 0.258 nan 8.380 nan 0.000 0.578 281 F N -0.423 119.546 119.950 0.032 0.000 2.091 281 F HA -0.149 4.385 4.527 0.011 0.000 0.299 281 F C 2.725 178.450 175.800 -0.126 0.000 1.103 281 F CA 1.332 59.337 58.000 0.008 0.000 1.228 281 F CB -1.208 37.821 39.000 0.048 0.000 0.984 281 F HN 0.617 nan 8.300 nan 0.000 0.477 282 S N -0.608 115.117 115.700 0.041 0.000 2.382 282 S HA -0.212 4.264 4.470 0.010 0.000 0.228 282 S C 1.925 176.439 174.600 -0.143 0.000 1.027 282 S CA 1.393 59.528 58.200 -0.108 0.000 0.991 282 S CB -0.236 62.905 63.200 -0.099 0.000 0.823 282 S HN 0.524 nan 8.310 nan 0.000 0.469 283 Q N -0.099 119.657 119.800 -0.073 0.000 2.230 283 Q HA -0.005 4.341 4.340 0.010 0.000 0.202 283 Q C 2.135 178.050 176.000 -0.141 0.000 0.963 283 Q CA 1.101 56.851 55.803 -0.089 0.000 0.866 283 Q CB -0.246 28.475 28.738 -0.028 0.000 0.931 283 Q HN 0.514 nan 8.270 nan 0.000 0.452 284 L N 0.988 122.129 121.223 -0.137 0.000 2.056 284 L HA -0.141 4.205 4.340 0.010 0.000 0.207 284 L C 2.344 178.927 176.870 -0.478 0.000 1.078 284 L CA 1.719 56.436 54.840 -0.205 0.000 0.749 284 L CB -0.421 41.581 42.059 -0.095 0.000 0.901 284 L HN 0.027 nan 8.230 nan 0.000 0.433 285 R N -0.217 119.838 120.500 -0.740 0.000 2.083 285 R HA -0.175 4.170 4.340 0.010 0.000 0.237 285 R C 2.120 178.055 176.300 -0.609 0.000 1.137 285 R CA 1.609 56.993 56.100 -1.193 0.000 0.951 285 R CB -0.480 29.202 30.300 -1.030 0.000 0.851 285 R HN 0.506 nan 8.270 nan 0.000 0.434 286 A N 0.698 123.278 122.820 -0.399 0.000 1.902 286 A HA -0.063 4.263 4.320 0.010 0.000 0.217 286 A C 2.379 179.766 177.584 -0.329 0.000 1.181 286 A CA 1.601 53.461 52.037 -0.295 0.000 0.623 286 A CB -0.742 18.129 19.000 -0.216 0.000 0.818 286 A HN 0.569 nan 8.150 nan 0.000 0.443 287 A N -0.165 122.466 122.820 -0.316 0.000 1.902 287 A HA 0.177 4.503 4.320 0.010 0.000 0.217 287 A C 2.486 179.864 177.584 -0.343 0.000 1.181 287 A CA 2.035 53.873 52.037 -0.332 0.000 0.623 287 A CB -0.941 17.972 19.000 -0.145 0.000 0.818 287 A HN 1.019 nan 8.150 nan 0.000 0.443 288 A N -0.637 121.987 122.820 -0.327 0.000 1.930 288 A HA 0.053 4.379 4.320 0.010 0.000 0.217 288 A C 2.207 179.697 177.584 -0.156 0.000 1.175 288 A CA 1.646 53.526 52.037 -0.262 0.000 0.627 288 A CB -0.827 18.020 19.000 -0.255 0.000 0.815 288 A HN 0.363 nan 8.150 nan 0.000 0.443 289 V N -0.104 119.695 119.914 -0.192 0.000 2.343 289 V HA -0.264 3.862 4.120 0.010 0.000 0.247 289 V C 2.740 178.743 176.094 -0.152 0.000 1.051 289 V CA 2.328 64.552 62.300 -0.126 0.000 1.036 289 V CB -0.700 31.037 31.823 -0.143 0.000 0.654 289 V HN 0.699 nan 8.190 nan 0.000 0.451 290 Q N 0.288 119.917 119.800 -0.285 0.000 2.119 290 Q HA -0.131 4.215 4.340 0.010 0.000 0.201 290 Q C 2.320 178.159 176.000 -0.267 0.000 0.972 290 Q CA 2.130 57.715 55.803 -0.363 0.000 0.847 290 Q CB -0.426 27.876 28.738 -0.726 0.000 0.903 290 Q HN 0.586 nan 8.270 nan 0.000 0.433 291 S N 0.019 115.583 115.700 -0.226 0.000 2.356 291 S HA -0.110 4.366 4.470 0.010 0.000 0.223 291 S C 1.901 176.511 174.600 0.018 0.000 1.032 291 S CA 1.038 59.239 58.200 0.001 0.000 1.005 291 S CB -0.585 62.648 63.200 0.054 0.000 0.867 291 S HN 0.607 nan 8.310 nan 0.000 0.449 292 A N 1.051 123.899 122.820 0.046 0.000 1.972 292 A HA -0.093 4.233 4.320 0.010 0.000 0.219 292 A C 2.287 179.935 177.584 0.106 0.000 1.169 292 A CA 1.935 54.070 52.037 0.164 0.000 0.635 292 A CB -1.179 17.941 19.000 0.199 0.000 0.810 292 A HN 0.472 nan 8.150 nan 0.000 0.446 293 T N 0.354 114.924 114.554 0.026 0.000 2.737 293 T HA -0.118 4.238 4.350 0.010 0.000 0.265 293 T C 1.501 176.195 174.700 -0.009 0.000 1.038 293 T CA 1.525 63.632 62.100 0.012 0.000 1.144 293 T CB -0.396 68.455 68.868 -0.027 0.000 0.866 293 T HN 0.493 nan 8.240 nan 0.000 0.434 294 D N 1.226 121.612 120.400 -0.023 0.000 2.097 294 D HA -0.021 4.625 4.640 0.010 0.000 0.195 294 D C 2.135 178.374 176.300 -0.101 0.000 0.989 294 D CA 0.883 54.869 54.000 -0.023 0.000 0.827 294 D CB -0.390 40.431 40.800 0.035 0.000 0.966 294 D HN 0.319 nan 8.370 nan 0.000 0.456 295 L N -1.007 120.083 121.223 -0.222 0.000 2.109 295 L HA -0.122 4.224 4.340 0.010 0.000 0.207 295 L C 1.452 177.895 176.870 -0.712 0.000 1.086 295 L CA 0.973 55.479 54.840 -0.557 0.000 0.760 295 L CB -0.086 41.424 42.059 -0.914 0.000 0.910 295 L HN 0.078 nan 8.230 nan 0.000 0.437 296 Y N -1.118 119.205 120.300 0.039 0.000 2.499 296 Y HA 0.498 5.050 4.550 0.003 0.000 0.253 296 Y C 0.920 176.832 175.900 0.020 0.000 1.105 296 Y CA -0.192 57.926 58.100 0.029 0.000 1.240 296 Y CB 0.556 39.035 38.460 0.031 0.000 1.289 296 Y HN 0.033 nan 8.280 nan 0.000 0.534 297 G N 0.456 109.320 108.800 0.107 0.000 2.784 297 G HA2 -0.134 3.832 3.960 0.010 0.000 0.686 297 G HA3 -0.134 3.832 3.960 0.010 0.000 0.686 297 G C 0.633 175.573 174.900 0.065 0.000 1.156 297 G CA -0.236 44.906 45.100 0.071 0.000 0.757 297 G HN 0.378 nan 8.290 nan 0.000 0.642 298 S N -0.645 115.076 115.700 0.035 0.000 2.442 298 S HA -0.097 4.379 4.470 0.010 0.000 0.236 298 S C 2.111 176.726 174.600 0.026 0.000 1.007 298 S CA 2.426 60.640 58.200 0.023 0.000 0.965 298 S CB -0.246 62.958 63.200 0.007 0.000 0.773 298 S HN 2.250 nan 8.310 nan 0.000 0.504 299 T N 0.052 114.625 114.554 0.030 0.000 3.105 299 T HA 0.294 4.650 4.350 0.010 0.000 0.253 299 T C 0.706 175.424 174.700 0.030 0.000 1.047 299 T CA 0.046 62.161 62.100 0.025 0.000 0.944 299 T CB -0.382 68.498 68.868 0.019 0.000 1.016 299 T HN 0.513 nan 8.240 nan 0.000 0.544 300 S N 0.825 116.554 115.700 0.049 0.000 2.589 300 S HA 0.165 4.641 4.470 0.010 0.000 0.265 300 S C 1.276 175.888 174.600 0.021 0.000 1.342 300 S CA -0.419 57.811 58.200 0.049 0.000 1.005 300 S CB 1.273 64.537 63.200 0.106 0.000 0.909 300 S HN 0.270 nan 8.310 nan 0.000 0.555 301 Q N 0.723 120.518 119.800 -0.010 0.000 2.167 301 Q HA -0.096 4.250 4.340 0.010 0.000 0.202 301 Q C 1.614 177.593 176.000 -0.035 0.000 0.970 301 Q CA 1.977 57.763 55.803 -0.028 0.000 0.855 301 Q CB -0.553 28.155 28.738 -0.051 0.000 0.911 301 Q HN 0.861 nan 8.270 nan 0.000 0.438 302 E N -0.653 119.509 120.200 -0.062 0.000 2.058 302 E HA -0.150 4.206 4.350 0.010 0.000 0.194 302 E C 1.965 178.590 176.600 0.042 0.000 0.997 302 E CA 1.636 58.000 56.400 -0.060 0.000 0.801 302 E CB -0.392 29.213 29.700 -0.159 0.000 0.746 302 E HN 0.210 nan 8.360 nan 0.000 0.450 303 V N 0.819 120.776 119.914 0.072 0.000 2.343 303 V HA -0.267 3.859 4.120 0.010 0.000 0.247 303 V C 2.188 178.310 176.094 0.047 0.000 1.051 303 V CA 1.788 64.129 62.300 0.068 0.000 1.036 303 V CB -0.841 31.016 31.823 0.056 0.000 0.654 303 V HN 0.367 nan 8.190 nan 0.000 0.451 304 A N -0.541 122.297 122.820 0.030 0.000 1.933 304 A HA -0.203 4.123 4.320 0.010 0.000 0.218 304 A C 2.485 180.085 177.584 0.026 0.000 1.175 304 A CA 2.245 54.296 52.037 0.023 0.000 0.628 304 A CB -0.629 18.377 19.000 0.010 0.000 0.814 304 A HN 0.506 nan 8.150 nan 0.000 0.444 305 S N -0.547 115.162 115.700 0.016 0.000 2.368 305 S HA -0.105 4.371 4.470 0.010 0.000 0.224 305 S C 1.884 176.509 174.600 0.042 0.000 1.029 305 S CA 1.287 59.491 58.200 0.007 0.000 0.988 305 S CB -0.391 62.794 63.200 -0.026 0.000 0.838 305 S HN 0.341 nan 8.310 nan 0.000 0.462 306 V N 2.095 122.061 119.914 0.087 0.000 2.332 306 V HA -0.213 3.912 4.120 0.010 0.000 0.248 306 V C 2.252 178.495 176.094 0.248 0.000 1.055 306 V CA 1.663 64.072 62.300 0.183 0.000 1.038 306 V CB -0.533 31.407 31.823 0.196 0.000 0.651 306 V HN 0.439 nan 8.190 nan 0.000 0.450 307 K N -0.390 120.101 120.400 0.150 0.000 2.057 307 K HA -0.200 4.126 4.320 0.010 0.000 0.206 307 K C 2.277 178.954 176.600 0.129 0.000 1.050 307 K CA 1.558 57.927 56.287 0.136 0.000 0.935 307 K CB -0.232 32.306 32.500 0.064 0.000 0.715 307 K HN 0.553 nan 8.250 nan 0.000 0.439 308 Q N 0.378 120.227 119.800 0.080 0.000 2.084 308 Q HA -0.146 4.199 4.340 0.010 0.000 0.202 308 Q C 2.256 178.287 176.000 0.052 0.000 0.978 308 Q CA 1.480 57.318 55.803 0.058 0.000 0.844 308 Q CB -0.270 28.485 28.738 0.027 0.000 0.898 308 Q HN 0.335 nan 8.270 nan 0.000 0.426 309 A N 0.728 123.555 122.820 0.013 0.000 1.865 309 A HA -0.200 4.126 4.320 0.010 0.000 0.217 309 A C 1.827 179.330 177.584 -0.135 0.000 1.191 309 A CA 1.495 53.473 52.037 -0.098 0.000 0.623 309 A CB -0.900 17.979 19.000 -0.202 0.000 0.826 309 A HN 0.326 nan 8.150 nan 0.000 0.444 310 F N 0.381 120.341 119.950 0.016 0.000 2.234 310 F HA -0.122 4.410 4.527 0.009 0.000 0.299 310 F C 2.111 177.908 175.800 -0.005 0.000 1.087 310 F CA 1.524 59.521 58.000 -0.005 0.000 1.340 310 F CB -0.314 38.667 39.000 -0.030 0.000 1.031 310 F HN 0.200 nan 8.300 nan 0.000 0.500 311 D N 0.108 120.609 120.400 0.167 0.000 2.117 311 D HA -0.161 4.485 4.640 0.010 0.000 0.197 311 D C 2.376 178.748 176.300 0.120 0.000 0.987 311 D CA 1.439 55.508 54.000 0.114 0.000 0.829 311 D CB -0.601 40.256 40.800 0.094 0.000 0.961 311 D HN 0.216 nan 8.370 nan 0.000 0.460 312 A N 0.523 123.425 122.820 0.136 0.000 1.978 312 A HA -0.143 4.183 4.320 0.010 0.000 0.220 312 A C 2.174 179.957 177.584 0.331 0.000 1.170 312 A CA 1.828 54.007 52.037 0.235 0.000 0.636 312 A CB -0.496 18.642 19.000 0.231 0.000 0.810 312 A HN 0.259 nan 8.150 nan 0.000 0.448 313 V N -3.908 116.098 119.914 0.154 0.000 3.596 313 V HA 0.541 4.667 4.120 0.010 0.000 0.289 313 V C 1.217 177.072 176.094 -0.399 0.000 1.336 313 V CA 0.477 62.805 62.300 0.047 0.000 1.137 313 V CB -0.936 30.918 31.823 0.051 0.000 0.966 313 V HN 1.477 nan 8.190 nan 0.000 0.428 314 G N 0.209 108.812 108.800 -0.328 0.000 2.160 314 G HA2 -0.200 3.765 3.960 0.010 0.000 0.251 314 G HA3 -0.200 3.765 3.960 0.010 0.000 0.251 314 G C -0.017 174.796 174.900 -0.145 0.000 1.008 314 G CA 0.187 45.096 45.100 -0.318 0.000 0.724 314 G HN 0.883 nan 8.290 nan 0.000 0.514 315 V N 1.554 121.435 119.914 -0.055 0.000 2.350 315 V HA 0.535 4.661 4.120 0.010 0.000 0.276 315 V C 0.296 176.359 176.094 -0.053 0.000 1.028 315 V CA -0.760 61.486 62.300 -0.091 0.000 0.860 315 V CB 1.507 33.417 31.823 0.145 0.000 0.990 315 V HN 0.265 nan 8.190 nan 0.000 0.453 316 K N 0.000 120.320 120.400 -0.133 0.000 2.780 316 K HA 0.000 4.326 4.320 0.010 0.000 0.191 316 K CA 0.000 56.230 56.287 -0.095 0.000 0.838 316 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543