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 3fgd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM 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 0.000 176.107 176.117 -0.016 0.000 1.063 1 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 1 I CB 0.000 37.837 38.000 -0.272 0.000 1.214 2 T N 3.825 118.363 114.554 -0.026 0.000 2.832 2 T HA 0.691 5.047 4.350 0.010 0.000 0.296 2 T C 0.123 174.813 174.700 -0.016 0.000 0.968 2 T CA 0.455 62.551 62.100 -0.007 0.000 1.107 2 T CB 1.124 69.989 68.868 -0.005 0.000 0.916 2 T HN 0.922 nan 8.240 nan 0.000 0.517 3 G N 1.314 110.119 108.800 0.009 0.000 2.428 3 G HA2 0.512 4.478 3.960 0.010 0.000 0.305 3 G HA3 0.512 4.478 3.960 0.010 0.000 0.305 3 G C -1.140 173.796 174.900 0.060 0.000 1.260 3 G CA -0.533 44.581 45.100 0.023 0.000 0.853 3 G HN 0.704 nan 8.290 nan 0.000 0.480 4 T N -0.089 114.530 114.554 0.109 0.000 2.888 4 T HA 0.617 4.973 4.350 0.010 0.000 0.284 4 T C 0.143 174.923 174.700 0.134 0.000 1.017 4 T CA -0.129 62.039 62.100 0.114 0.000 1.022 4 T CB 1.047 69.991 68.868 0.126 0.000 1.013 4 T HN 0.593 nan 8.240 nan 0.000 0.465 5 S N 3.010 118.766 115.700 0.094 0.000 2.531 5 S HA 0.513 4.989 4.470 0.010 0.000 0.279 5 S C 0.394 175.063 174.600 0.114 0.000 1.305 5 S CA -0.577 57.676 58.200 0.089 0.000 1.058 5 S CB 0.522 63.749 63.200 0.044 0.000 0.899 5 S HN 0.917 nan 8.310 nan 0.000 0.493 6 T N -0.972 113.669 114.554 0.146 0.000 2.838 6 T HA 0.721 5.077 4.350 0.010 0.000 0.292 6 T C -0.926 173.844 174.700 0.116 0.000 1.113 6 T CA -0.829 61.367 62.100 0.161 0.000 1.008 6 T CB 1.103 70.153 68.868 0.304 0.000 1.259 6 T HN 0.251 nan 8.240 nan 0.000 0.520 7 V N 1.021 120.985 119.914 0.084 0.000 2.447 7 V HA 0.709 4.835 4.120 0.010 0.000 0.292 7 V C 0.757 176.867 176.094 0.027 0.000 1.021 7 V CA -0.511 61.817 62.300 0.047 0.000 0.850 7 V CB 1.019 32.860 31.823 0.030 0.000 1.005 7 V HN 1.294 nan 8.190 nan 0.000 0.426 8 G N 2.458 111.280 108.800 0.036 0.000 2.522 8 G HA2 0.658 4.624 3.960 0.010 0.000 0.304 8 G HA3 0.658 4.624 3.960 0.010 0.000 0.304 8 G C -1.041 173.862 174.900 0.005 0.000 1.210 8 G CA -0.593 44.544 45.100 0.062 0.000 0.960 8 G HN 0.714 nan 8.290 nan 0.000 0.497 9 V N -0.658 119.263 119.914 0.011 0.000 2.841 9 V HA 0.947 5.074 4.120 0.010 0.000 0.310 9 V C 0.180 176.024 176.094 -0.417 0.000 1.090 9 V CA 0.591 62.821 62.300 -0.116 0.000 0.930 9 V CB 1.757 33.582 31.823 0.004 0.000 1.014 9 V HN 1.553 nan 8.190 nan 0.000 0.425 10 G N 5.016 113.471 108.800 -0.575 0.000 2.634 10 G HA2 0.609 4.575 3.960 0.010 0.000 0.309 10 G HA3 0.609 4.575 3.960 0.010 0.000 0.309 10 G C -1.718 172.885 174.900 -0.495 0.000 1.299 10 G CA -0.954 43.567 45.100 -0.965 0.000 0.798 10 G HN 0.740 nan 8.290 nan 0.000 0.490 11 R N -0.776 119.568 120.500 -0.260 0.000 2.670 11 R HA 0.602 4.948 4.340 0.010 0.000 0.289 11 R C 0.433 176.666 176.300 -0.111 0.000 0.965 11 R CA -0.359 55.711 56.100 -0.051 0.000 0.899 11 R CB 2.121 32.515 30.300 0.157 0.000 1.173 11 R HN 0.748 nan 8.270 nan 0.000 0.456 12 G N 0.218 108.933 108.800 -0.142 0.000 2.563 12 G HA2 0.177 4.143 3.960 0.010 0.000 0.283 12 G HA3 0.177 4.143 3.960 0.010 0.000 0.283 12 G C 0.995 175.858 174.900 -0.062 0.000 1.309 12 G CA -0.621 44.386 45.100 -0.155 0.000 1.022 12 G HN 0.343 nan 8.290 nan 0.000 0.501 13 V N -0.097 119.788 119.914 -0.048 0.000 2.469 13 V HA -0.135 3.992 4.120 0.010 0.000 0.251 13 V C 2.447 178.558 176.094 0.029 0.000 1.064 13 V CA 1.414 63.717 62.300 0.004 0.000 1.066 13 V CB -0.520 31.312 31.823 0.015 0.000 0.667 13 V HN 0.452 nan 8.190 nan 0.000 0.461 14 L N -0.112 121.126 121.223 0.025 0.000 2.611 14 L HA 0.330 4.677 4.340 0.010 0.000 0.229 14 L C 1.617 178.501 176.870 0.022 0.000 1.137 14 L CA 0.774 55.633 54.840 0.031 0.000 0.901 14 L CB -0.186 41.895 42.059 0.037 0.000 1.098 14 L HN 0.553 nan 8.230 nan 0.000 0.456 15 G N 0.559 109.370 108.800 0.018 0.000 2.157 15 G HA2 -0.232 3.734 3.960 0.010 0.000 0.239 15 G HA3 -0.232 3.734 3.960 0.010 0.000 0.239 15 G C -0.137 174.774 174.900 0.019 0.000 0.982 15 G CA 0.168 45.286 45.100 0.029 0.000 0.650 15 G HN 0.502 nan 8.290 nan 0.000 0.527 16 D N 0.285 120.678 120.400 -0.012 0.000 2.256 16 D HA 0.443 5.089 4.640 0.010 0.000 0.250 16 D C 0.268 176.533 176.300 -0.059 0.000 1.093 16 D CA -0.453 53.526 54.000 -0.035 0.000 0.882 16 D CB 1.201 41.966 40.800 -0.058 0.000 1.185 16 D HN 0.429 nan 8.370 nan 0.000 0.437 17 Q N 1.166 120.952 119.800 -0.024 0.000 2.288 17 Q HA 0.267 4.613 4.340 0.010 0.000 0.254 17 Q C -0.556 175.368 176.000 -0.128 0.000 0.932 17 Q CA -0.479 55.317 55.803 -0.012 0.000 0.902 17 Q CB 0.688 29.480 28.738 0.089 0.000 1.203 17 Q HN 0.600 nan 8.270 nan 0.000 0.415 18 K N 1.950 122.230 120.400 -0.201 0.000 2.551 18 K HA 0.444 4.770 4.320 0.010 0.000 0.269 18 K C -1.219 175.267 176.600 -0.191 0.000 0.949 18 K CA -1.050 55.065 56.287 -0.287 0.000 0.849 18 K CB 0.992 33.084 32.500 -0.679 0.000 1.411 18 K HN 0.400 nan 8.250 nan 0.000 0.432 19 N N 1.983 120.631 118.700 -0.086 0.000 2.518 19 N HA 0.389 5.135 4.740 0.010 0.000 0.283 19 N C -0.256 175.273 175.510 0.033 0.000 1.119 19 N CA -0.398 52.639 53.050 -0.022 0.000 0.983 19 N CB 0.840 39.342 38.487 0.024 0.000 1.139 19 N HN 0.580 nan 8.380 nan 0.000 0.465 20 I N -1.488 119.067 120.570 -0.026 0.000 2.647 20 I HA 0.462 4.638 4.170 0.010 0.000 0.295 20 I C -0.701 175.415 176.117 -0.001 0.000 1.078 20 I CA -0.911 60.385 61.300 -0.007 0.000 1.048 20 I CB 1.491 39.402 38.000 -0.149 0.000 1.239 20 I HN 0.214 nan 8.210 nan 0.000 0.421 21 N N 3.507 122.228 118.700 0.035 0.000 2.430 21 N HA 0.481 5.227 4.740 0.010 0.000 0.265 21 N C 0.038 175.613 175.510 0.109 0.000 1.100 21 N CA 0.030 53.104 53.050 0.040 0.000 0.961 21 N CB 1.186 39.657 38.487 -0.026 0.000 1.075 21 N HN 0.826 nan 8.380 nan 0.000 0.478 22 T N -1.443 113.173 114.554 0.103 0.000 2.858 22 T HA 0.609 4.965 4.350 0.010 0.000 0.285 22 T C -0.387 174.428 174.700 0.192 0.000 1.052 22 T CA -0.812 61.380 62.100 0.154 0.000 1.009 22 T CB 1.656 70.667 68.868 0.239 0.000 1.241 22 T HN 0.170 nan 8.240 nan 0.000 0.542 23 T N 1.474 116.179 114.554 0.253 0.000 2.841 23 T HA 0.450 4.806 4.350 0.010 0.000 0.285 23 T C -1.853 173.040 174.700 0.321 0.000 0.991 23 T CA -0.454 61.788 62.100 0.235 0.000 0.966 23 T CB 0.805 69.754 68.868 0.135 0.000 0.962 23 T HN 0.628 nan 8.240 nan 0.000 0.438 24 Y N 2.486 122.852 120.300 0.109 0.000 2.328 24 Y HA 0.594 5.150 4.550 0.010 0.000 0.337 24 Y C 0.015 175.907 175.900 -0.013 0.000 1.008 24 Y CA -0.520 57.535 58.100 -0.076 0.000 1.129 24 Y CB 1.160 39.486 38.460 -0.223 0.000 1.185 24 Y HN 0.584 nan 8.280 nan 0.000 0.476 25 S N 4.748 120.047 115.700 -0.668 0.000 2.387 25 S HA 0.344 4.820 4.470 0.010 0.000 0.211 25 S C 0.111 174.387 174.600 -0.540 0.000 1.055 25 S CA 0.263 58.122 58.200 -0.570 0.000 1.133 25 S CB -0.141 62.965 63.200 -0.157 0.000 1.235 25 S HN 1.026 nan 8.310 nan 0.000 0.425 26 T N 2.337 116.336 114.554 -0.925 0.000 12.724 26 T HA -0.278 4.078 4.350 0.010 0.000 0.418 26 T C 0.122 174.450 174.700 -0.619 0.000 1.446 26 T CA 2.274 64.030 62.100 -0.574 0.000 2.382 26 T CB -1.612 67.116 68.868 -0.233 0.000 2.829 26 T HN 0.695 nan 8.240 nan 0.000 0.744 27 Y N -0.376 119.712 120.300 -0.353 0.000 2.519 27 Y HA 0.594 5.150 4.550 0.010 0.000 0.324 27 Y C 0.031 175.695 175.900 -0.395 0.000 1.214 27 Y CA -1.165 56.732 58.100 -0.338 0.000 1.260 27 Y CB 0.761 38.897 38.460 -0.541 0.000 1.311 27 Y HN 0.204 nan 8.280 nan 0.000 0.505 28 Y N 0.879 121.260 120.300 0.135 0.000 2.383 28 Y HA 0.294 4.850 4.550 0.010 0.000 0.344 28 Y C -0.937 175.016 175.900 0.088 0.000 0.986 28 Y CA -0.623 57.606 58.100 0.215 0.000 1.175 28 Y CB 0.051 38.673 38.460 0.271 0.000 1.152 28 Y HN 0.379 nan 8.280 nan 0.000 0.511 29 Y N 2.362 122.861 120.300 0.332 0.000 2.387 29 Y HA 0.373 4.929 4.550 0.010 0.000 0.330 29 Y C 0.049 176.018 175.900 0.116 0.000 1.133 29 Y CA -1.119 57.116 58.100 0.226 0.000 1.152 29 Y CB 1.096 39.623 38.460 0.113 0.000 1.215 29 Y HN 0.403 nan 8.280 nan 0.000 0.466 30 L N 3.616 124.927 121.223 0.147 0.000 2.415 30 L HA 0.167 4.513 4.340 0.010 0.000 0.269 30 L C -0.281 176.467 176.870 -0.202 0.000 1.244 30 L CA 0.340 54.950 54.840 -0.383 0.000 1.113 30 L CB -0.373 41.258 42.059 -0.714 0.000 1.352 30 L HN 0.563 nan 8.230 nan 0.000 0.433 31 Q N 2.077 121.847 119.800 -0.050 0.000 2.350 31 Q HA 0.164 4.510 4.340 0.010 0.000 0.255 31 Q C -1.375 174.558 176.000 -0.112 0.000 0.951 31 Q CA -0.685 55.010 55.803 -0.180 0.000 0.751 31 Q CB 1.880 30.490 28.738 -0.214 0.000 1.296 31 Q HN 0.315 nan 8.270 nan 0.000 0.453 32 D N 3.038 123.344 120.400 -0.156 0.000 2.396 32 D HA 0.168 4.815 4.640 0.010 0.000 0.225 32 D C -0.069 176.081 176.300 -0.251 0.000 1.121 32 D CA -0.222 53.677 54.000 -0.168 0.000 0.853 32 D CB 0.875 41.497 40.800 -0.296 0.000 1.043 32 D HN 0.532 nan 8.370 nan 0.000 0.500 33 N N 1.971 120.572 118.700 -0.165 0.000 2.398 33 N HA -0.063 4.684 4.740 0.010 0.000 0.188 33 N C 1.282 176.714 175.510 -0.130 0.000 1.122 33 N CA 0.331 53.294 53.050 -0.144 0.000 0.866 33 N CB 0.441 38.882 38.487 -0.076 0.000 0.970 33 N HN 0.547 nan 8.380 nan 0.000 0.462 34 T N -2.343 112.121 114.554 -0.152 0.000 3.100 34 T HA 0.180 4.536 4.350 0.010 0.000 0.253 34 T C 0.795 175.379 174.700 -0.194 0.000 1.118 34 T CA 0.118 62.139 62.100 -0.132 0.000 1.058 34 T CB 0.329 69.134 68.868 -0.106 0.000 0.953 34 T HN -0.027 nan 8.240 nan 0.000 0.515 35 R N 0.911 121.215 120.500 -0.327 0.000 2.388 35 R HA 0.553 4.899 4.340 0.010 0.000 0.314 35 R C 1.099 177.079 176.300 -0.534 0.000 0.959 35 R CA -0.123 55.597 56.100 -0.634 0.000 0.851 35 R CB 1.388 31.074 30.300 -1.024 0.000 1.168 35 R HN 0.355 nan 8.270 nan 0.000 0.472 36 G N 2.914 111.541 108.800 -0.289 0.000 2.614 36 G HA2 -0.401 3.565 3.960 0.010 0.000 0.303 36 G HA3 -0.401 3.565 3.960 0.010 0.000 0.303 36 G C 0.314 175.185 174.900 -0.049 0.000 1.270 36 G CA 0.305 45.368 45.100 -0.062 0.000 0.988 36 G HN 0.629 nan 8.290 nan 0.000 0.551 37 N N 3.125 121.828 118.700 0.005 0.000 2.370 37 N HA 0.424 5.170 4.740 0.010 0.000 0.198 37 N C 0.925 176.523 175.510 0.146 0.000 1.156 37 N CA 1.636 54.725 53.050 0.064 0.000 0.839 37 N CB 0.176 38.713 38.487 0.082 0.000 0.989 37 N HN 1.875 nan 8.380 nan 0.000 0.468 38 G N 0.297 109.108 108.800 0.018 0.000 2.525 38 G HA2 -0.071 3.895 3.960 0.010 0.000 0.685 38 G HA3 -0.071 3.895 3.960 0.010 0.000 0.685 38 G C -1.264 173.590 174.900 -0.076 0.000 1.285 38 G CA -0.955 44.064 45.100 -0.136 0.000 0.849 38 G HN 0.083 nan 8.290 nan 0.000 0.653 39 I N 0.491 120.879 120.570 -0.303 0.000 2.406 39 I HA 0.589 4.765 4.170 0.010 0.000 0.290 39 I C -0.747 175.285 176.117 -0.142 0.000 0.999 39 I CA -0.651 60.588 61.300 -0.103 0.000 1.124 39 I CB 1.570 39.428 38.000 -0.238 0.000 1.289 39 I HN 0.319 nan 8.210 nan 0.000 0.441 40 F N 3.252 123.316 119.950 0.189 0.000 2.507 40 F HA 0.451 4.984 4.527 0.010 0.000 0.328 40 F C 0.174 176.077 175.800 0.172 0.000 1.136 40 F CA -0.590 57.498 58.000 0.146 0.000 0.930 40 F CB 2.214 41.300 39.000 0.143 0.000 1.166 40 F HN 0.221 nan 8.300 nan 0.000 0.436 41 T N 2.993 117.656 114.554 0.182 0.000 2.807 41 T HA 0.552 4.908 4.350 0.010 0.000 0.279 41 T C -1.184 173.574 174.700 0.097 0.000 0.993 41 T CA -0.624 61.597 62.100 0.201 0.000 0.970 41 T CB 0.734 69.663 68.868 0.102 0.000 0.950 41 T HN 0.242 nan 8.240 nan 0.000 0.441 42 Y N 0.822 121.304 120.300 0.303 0.000 2.509 42 Y HA 0.496 5.052 4.550 0.010 0.000 0.341 42 Y C 0.203 176.346 175.900 0.405 0.000 1.038 42 Y CA -1.309 56.986 58.100 0.325 0.000 1.089 42 Y CB 1.233 39.816 38.460 0.205 0.000 1.241 42 Y HN 0.462 nan 8.280 nan 0.000 0.468 43 D N 0.895 121.595 120.400 0.502 0.000 2.317 43 D HA 0.410 5.056 4.640 0.010 0.000 0.234 43 D C 0.204 176.651 176.300 0.245 0.000 1.112 43 D CA -0.126 54.098 54.000 0.373 0.000 0.840 43 D CB 1.701 42.492 40.800 -0.015 0.000 1.078 43 D HN 0.692 nan 8.370 nan 0.000 0.486 44 A N 3.946 126.914 122.820 0.247 0.000 2.208 44 A HA 0.041 4.367 4.320 0.010 0.000 0.209 44 A C 0.911 178.554 177.584 0.098 0.000 1.161 44 A CA 0.149 52.289 52.037 0.172 0.000 0.782 44 A CB -0.344 18.788 19.000 0.221 0.000 0.816 44 A HN 0.759 nan 8.150 nan 0.000 0.477 45 K N -2.357 118.072 120.400 0.048 0.000 3.071 45 K HA -0.286 4.040 4.320 0.010 0.000 0.265 45 K C -0.452 176.099 176.600 -0.082 0.000 1.060 45 K CA 0.706 56.923 56.287 -0.116 0.000 0.767 45 K CB -2.198 30.263 32.500 -0.064 0.000 1.241 45 K HN 0.589 nan 8.250 nan 0.000 0.486 46 Y N -3.370 117.011 120.300 0.135 0.000 4.907 46 Y HA -0.343 4.213 4.550 0.010 0.000 0.246 46 Y C 0.749 176.629 175.900 -0.033 0.000 0.968 46 Y CA 1.428 59.569 58.100 0.067 0.000 1.961 46 Y CB -1.925 36.572 38.460 0.062 0.000 1.487 46 Y HN 0.346 nan 8.280 nan 0.000 0.575 47 R N -0.422 120.112 120.500 0.057 0.000 2.719 47 R HA 0.664 5.010 4.340 0.010 0.000 0.233 47 R C 1.314 177.489 176.300 -0.208 0.000 1.257 47 R CA 0.200 56.271 56.100 -0.048 0.000 1.109 47 R CB 0.538 30.834 30.300 -0.006 0.000 1.447 47 R HN 0.189 nan 8.270 nan 0.000 0.537 48 T N -3.402 111.030 114.554 -0.203 0.000 3.084 48 T HA 0.038 4.394 4.350 0.010 0.000 0.270 48 T C 0.408 175.131 174.700 0.038 0.000 1.008 48 T CA -0.458 61.490 62.100 -0.255 0.000 0.900 48 T CB -0.066 68.626 68.868 -0.293 0.000 1.084 48 T HN 0.647 nan 8.240 nan 0.000 0.538 49 T N 1.647 116.215 114.554 0.022 0.000 2.780 49 T HA 0.674 5.031 4.350 0.010 0.000 0.294 49 T C -0.214 174.514 174.700 0.047 0.000 0.949 49 T CA -0.752 61.369 62.100 0.035 0.000 1.074 49 T CB 0.765 69.640 68.868 0.011 0.000 0.910 49 T HN 0.287 nan 8.240 nan 0.000 0.501 50 L N 5.028 126.265 121.223 0.023 0.000 2.334 50 L HA 0.450 4.796 4.340 0.010 0.000 0.273 50 L C -1.054 175.749 176.870 -0.112 0.000 1.013 50 L CA -2.426 52.394 54.840 -0.034 0.000 0.816 50 L CB 2.421 44.446 42.059 -0.057 0.000 1.278 50 L HN 0.514 nan 8.230 nan 0.000 0.431 51 P HA 0.126 nan 4.420 nan 0.000 0.240 51 P C 0.617 177.862 177.300 -0.093 0.000 1.190 51 P CA 0.696 63.620 63.100 -0.295 0.000 0.781 51 P CB 0.841 32.027 31.700 -0.856 0.000 0.931 52 G N 0.882 109.674 108.800 -0.012 0.000 2.484 52 G HA2 -0.136 3.830 3.960 0.010 0.000 0.225 52 G HA3 -0.136 3.830 3.960 0.010 0.000 0.225 52 G C -0.521 174.500 174.900 0.202 0.000 1.250 52 G CA -0.085 45.073 45.100 0.097 0.000 0.926 52 G HN 0.561 nan 8.290 nan 0.000 0.581 53 S N -0.432 115.414 115.700 0.243 0.000 2.475 53 S HA 0.662 5.138 4.470 0.010 0.000 0.298 53 S C -0.062 174.724 174.600 0.311 0.000 1.119 53 S CA -0.134 58.211 58.200 0.241 0.000 1.085 53 S CB 1.931 65.177 63.200 0.077 0.000 1.028 53 S HN 1.838 nan 8.310 nan 0.000 0.489 54 L N 4.471 125.832 121.223 0.230 0.000 2.540 54 L HA 0.160 4.506 4.340 0.010 0.000 0.276 54 L C 0.136 177.127 176.870 0.203 0.000 1.212 54 L CA -0.035 54.770 54.840 -0.059 0.000 0.893 54 L CB -0.012 42.000 42.059 -0.078 0.000 1.138 54 L HN 0.875 nan 8.230 nan 0.000 0.491 55 W N 7.006 128.314 121.300 0.015 0.000 2.308 55 W HA 0.439 5.106 4.660 0.011 0.000 0.324 55 W C -0.669 175.880 176.519 0.050 0.000 1.387 55 W CA -0.338 57.045 57.345 0.063 0.000 1.250 55 W CB 0.651 30.127 29.460 0.027 0.000 1.257 55 W HN 0.742 nan 8.180 nan 0.000 0.554 56 A N 5.211 127.937 122.820 -0.158 0.000 2.342 56 A HA 0.476 4.802 4.320 0.010 0.000 0.323 56 A C -1.535 175.937 177.584 -0.187 0.000 1.125 56 A CA -0.576 51.218 52.037 -0.404 0.000 0.785 56 A CB 1.541 20.081 19.000 -0.767 0.000 1.221 56 A HN 0.616 nan 8.150 nan 0.000 0.463 57 D N 1.122 121.550 120.400 0.047 0.000 2.879 57 D HA 0.595 5.241 4.640 0.010 0.000 0.236 57 D C 0.733 177.196 176.300 0.271 0.000 1.171 57 D CA 0.166 54.221 54.000 0.093 0.000 0.868 57 D CB 1.963 42.673 40.800 -0.149 0.000 1.598 57 D HN 0.481 nan 8.370 nan 0.000 0.497 58 A N 2.844 125.802 122.820 0.231 0.000 1.968 58 A HA -0.026 4.300 4.320 0.010 0.000 0.217 58 A C 1.215 178.940 177.584 0.235 0.000 1.169 58 A CA 1.649 53.822 52.037 0.226 0.000 0.638 58 A CB -0.123 18.952 19.000 0.124 0.000 0.812 58 A HN 0.701 nan 8.150 nan 0.000 0.446 59 D N -4.086 116.354 120.400 0.065 0.000 2.527 59 D HA 0.083 4.729 4.640 0.010 0.000 0.224 59 D C 0.340 176.393 176.300 -0.412 0.000 1.217 59 D CA 0.191 54.156 54.000 -0.059 0.000 0.819 59 D CB -0.589 40.177 40.800 -0.058 0.000 1.061 59 D HN 0.135 nan 8.370 nan 0.000 0.515 60 N N 0.076 118.443 118.700 -0.554 0.000 2.850 60 N HA -0.190 4.556 4.740 0.010 0.000 0.249 60 N C -1.150 174.163 175.510 -0.328 0.000 1.060 60 N CA 0.791 53.486 53.050 -0.593 0.000 0.825 60 N CB -1.118 36.653 38.487 -1.193 0.000 1.132 60 N HN 0.538 nan 8.380 nan 0.000 0.564 61 Q N -0.564 118.969 119.800 -0.445 0.000 2.333 61 Q HA 0.462 4.808 4.340 0.010 0.000 0.267 61 Q C -0.705 175.017 176.000 -0.463 0.000 1.012 61 Q CA -0.419 55.242 55.803 -0.237 0.000 0.824 61 Q CB 0.844 29.616 28.738 0.058 0.000 1.290 61 Q HN 0.232 nan 8.270 nan 0.000 0.449 62 F N 1.901 121.591 119.950 -0.435 0.000 2.542 62 F HA 0.315 4.848 4.527 0.011 0.000 0.323 62 F C -0.167 175.407 175.800 -0.377 0.000 1.411 62 F CA -0.298 57.524 58.000 -0.296 0.000 1.124 62 F CB 0.373 39.181 39.000 -0.320 0.000 1.331 62 F HN 0.549 nan 8.300 nan 0.000 0.560 63 F N 0.516 120.531 119.950 0.108 0.000 2.678 63 F HA 0.437 4.970 4.527 0.010 0.000 0.305 63 F C 1.436 177.289 175.800 0.089 0.000 1.090 63 F CA -0.516 57.530 58.000 0.077 0.000 1.272 63 F CB -0.225 38.798 39.000 0.038 0.000 1.060 63 F HN 0.151 nan 8.300 nan 0.000 0.576 64 A N -0.232 122.744 122.820 0.260 0.000 2.386 64 A HA 0.323 4.649 4.320 0.010 0.000 0.248 64 A C 1.543 179.273 177.584 0.244 0.000 1.082 64 A CA 0.130 52.310 52.037 0.239 0.000 0.789 64 A CB 0.281 19.431 19.000 0.249 0.000 1.025 64 A HN 0.222 nan 8.150 nan 0.000 0.490 65 S N 0.014 115.850 115.700 0.226 0.000 2.383 65 S HA -0.207 4.269 4.470 0.010 0.000 0.229 65 S C 1.646 176.425 174.600 0.299 0.000 1.030 65 S CA 2.045 60.378 58.200 0.222 0.000 1.002 65 S CB -0.587 62.732 63.200 0.198 0.000 0.829 65 S HN 0.773 nan 8.310 nan 0.000 0.467 66 Y N 2.424 122.870 120.300 0.244 0.000 2.333 66 Y HA -0.157 4.399 4.550 0.011 0.000 0.290 66 Y C 1.557 177.769 175.900 0.520 0.000 1.144 66 Y CA 1.330 59.647 58.100 0.362 0.000 1.228 66 Y CB -0.197 38.403 38.460 0.233 0.000 0.985 66 Y HN 0.188 nan 8.280 nan 0.000 0.542 67 D N -0.287 120.377 120.400 0.440 0.000 2.234 67 D HA -0.063 4.583 4.640 0.010 0.000 0.205 67 D C 2.267 178.517 176.300 -0.084 0.000 0.962 67 D CA 1.020 55.171 54.000 0.252 0.000 0.855 67 D CB -0.450 40.529 40.800 0.298 0.000 0.951 67 D HN 0.449 nan 8.370 nan 0.000 0.500 68 A N 1.777 124.593 122.820 -0.007 0.000 1.892 68 A HA -0.143 4.183 4.320 0.010 0.000 0.218 68 A C -0.182 177.277 177.584 -0.208 0.000 1.188 68 A CA 1.404 53.386 52.037 -0.092 0.000 0.631 68 A CB -1.495 17.502 19.000 -0.005 0.000 0.822 68 A HN 0.198 nan 8.150 nan 0.000 0.447 69 P HA -0.053 nan 4.420 nan 0.000 0.218 69 P C 1.619 178.663 177.300 -0.426 0.000 1.149 69 P CA 1.696 64.603 63.100 -0.322 0.000 0.817 69 P CB -0.062 31.396 31.700 -0.404 0.000 0.785 70 A N -0.609 121.853 122.820 -0.596 0.000 1.897 70 A HA -0.114 4.213 4.320 0.010 0.000 0.215 70 A C 2.301 179.528 177.584 -0.596 0.000 1.181 70 A CA 1.433 53.024 52.037 -0.743 0.000 0.620 70 A CB -1.649 16.372 19.000 -1.631 0.000 0.821 70 A HN -0.006 nan 8.150 nan 0.000 0.443 71 V N 0.711 120.287 119.914 -0.565 0.000 2.287 71 V HA -0.276 3.850 4.120 0.010 0.000 0.248 71 V C 2.197 178.067 176.094 -0.372 0.000 1.053 71 V CA 2.493 64.507 62.300 -0.477 0.000 1.027 71 V CB -0.723 30.853 31.823 -0.411 0.000 0.646 71 V HN 0.498 nan 8.190 nan 0.000 0.447 72 D N -0.196 119.976 120.400 -0.380 0.000 2.149 72 D HA -0.026 4.620 4.640 0.010 0.000 0.201 72 D C 2.224 178.334 176.300 -0.316 0.000 0.972 72 D CA 1.410 55.138 54.000 -0.453 0.000 0.835 72 D CB -0.308 40.310 40.800 -0.303 0.000 0.966 72 D HN 0.406 nan 8.370 nan 0.000 0.476 73 A N 0.312 122.959 122.820 -0.287 0.000 1.908 73 A HA -0.259 4.067 4.320 0.010 0.000 0.218 73 A C 2.066 179.629 177.584 -0.036 0.000 1.181 73 A CA 1.977 53.877 52.037 -0.229 0.000 0.627 73 A CB -0.863 17.980 19.000 -0.262 0.000 0.818 73 A HN 0.291 nan 8.150 nan 0.000 0.445 74 H N -2.559 116.400 119.070 -0.185 0.000 2.326 74 H HA -0.132 4.430 4.556 0.011 0.000 0.301 74 H C 1.873 177.134 175.328 -0.112 0.000 1.081 74 H CA 2.133 58.094 56.048 -0.145 0.000 1.334 74 H CB -0.414 29.195 29.762 -0.255 0.000 1.385 74 H HN 0.557 nan 8.280 nan 0.000 0.504 75 Y N -0.433 119.723 120.300 -0.239 0.000 2.163 75 Y HA -0.270 4.286 4.550 0.010 0.000 0.288 75 Y C 1.645 177.453 175.900 -0.153 0.000 1.136 75 Y CA 1.680 59.608 58.100 -0.287 0.000 1.147 75 Y CB -0.430 37.776 38.460 -0.425 0.000 0.987 75 Y HN 0.231 nan 8.280 nan 0.000 0.509 76 Y N -0.376 119.977 120.300 0.089 0.000 2.373 76 Y HA -0.013 4.543 4.550 0.010 0.000 0.293 76 Y C 2.539 178.448 175.900 0.015 0.000 1.129 76 Y CA 0.373 58.504 58.100 0.051 0.000 1.226 76 Y CB -1.312 37.187 38.460 0.064 0.000 1.000 76 Y HN 0.251 nan 8.280 nan 0.000 0.549 77 A N 0.151 123.058 122.820 0.144 0.000 1.933 77 A HA -0.112 4.214 4.320 0.010 0.000 0.218 77 A C 2.660 180.285 177.584 0.068 0.000 1.175 77 A CA 1.762 53.876 52.037 0.129 0.000 0.628 77 A CB -1.360 17.707 19.000 0.113 0.000 0.814 77 A HN 0.441 nan 8.150 nan 0.000 0.444 78 G N -0.475 108.269 108.800 -0.095 0.000 2.421 78 G HA2 -0.129 3.837 3.960 0.010 0.000 0.216 78 G HA3 -0.129 3.837 3.960 0.010 0.000 0.216 78 G C 1.510 176.404 174.900 -0.009 0.000 1.171 78 G CA 1.266 46.285 45.100 -0.135 0.000 0.775 78 G HN 0.325 nan 8.290 nan 0.000 0.543 79 V N 1.069 120.962 119.914 -0.036 0.000 2.332 79 V HA -0.193 3.933 4.120 0.010 0.000 0.248 79 V C 3.151 179.364 176.094 0.198 0.000 1.055 79 V CA 2.363 64.730 62.300 0.111 0.000 1.038 79 V CB -0.968 30.959 31.823 0.174 0.000 0.651 79 V HN 0.396 nan 8.190 nan 0.000 0.450 80 T N -1.007 113.662 114.554 0.191 0.000 2.777 80 T HA -0.209 4.147 4.350 0.010 0.000 0.266 80 T C 1.727 176.605 174.700 0.297 0.000 1.040 80 T CA 1.861 64.093 62.100 0.221 0.000 1.141 80 T CB -0.383 68.629 68.868 0.240 0.000 0.868 80 T HN 0.574 nan 8.240 nan 0.000 0.444 81 Y N 2.559 122.948 120.300 0.149 0.000 2.097 81 Y HA -0.232 4.324 4.550 0.011 0.000 0.282 81 Y C 2.013 177.957 175.900 0.074 0.000 1.152 81 Y CA 1.720 59.889 58.100 0.114 0.000 1.136 81 Y CB -0.441 38.041 38.460 0.037 0.000 0.975 81 Y HN 0.125 nan 8.280 nan 0.000 0.498 82 D N -0.969 119.572 120.400 0.235 0.000 2.144 82 D HA -0.232 4.414 4.640 0.010 0.000 0.199 82 D C 1.931 178.149 176.300 -0.136 0.000 0.984 82 D CA 1.660 55.736 54.000 0.126 0.000 0.834 82 D CB -0.888 40.058 40.800 0.243 0.000 0.955 82 D HN 0.540 nan 8.370 nan 0.000 0.465 83 Y N 0.432 120.479 120.300 -0.422 0.000 2.097 83 Y HA -0.334 4.222 4.550 0.010 0.000 0.282 83 Y C 2.112 177.658 175.900 -0.590 0.000 1.152 83 Y CA 1.651 59.207 58.100 -0.908 0.000 1.136 83 Y CB -0.656 37.303 38.460 -0.834 0.000 0.975 83 Y HN -0.053 nan 8.280 nan 0.000 0.498 84 Y N 0.698 120.792 120.300 -0.343 0.000 2.224 84 Y HA -0.195 4.362 4.550 0.012 0.000 0.289 84 Y C 2.674 178.279 175.900 -0.491 0.000 1.146 84 Y CA 2.059 59.912 58.100 -0.412 0.000 1.182 84 Y CB -0.453 37.862 38.460 -0.241 0.000 0.983 84 Y HN 0.164 nan 8.280 nan 0.000 0.524 85 K N -0.059 120.127 120.400 -0.356 0.000 2.031 85 K HA -0.139 4.187 4.320 0.010 0.000 0.205 85 K C 1.563 177.989 176.600 -0.289 0.000 1.049 85 K CA 1.559 57.642 56.287 -0.340 0.000 0.939 85 K CB -0.029 32.236 32.500 -0.391 0.000 0.717 85 K HN 0.194 nan 8.250 nan 0.000 0.438 86 N N 0.113 118.631 118.700 -0.304 0.000 2.333 86 N HA -0.070 4.676 4.740 0.010 0.000 0.178 86 N C 1.645 176.942 175.510 -0.356 0.000 1.018 86 N CA 0.893 53.804 53.050 -0.232 0.000 0.882 86 N CB 0.238 38.672 38.487 -0.089 0.000 0.984 86 N HN 0.031 nan 8.380 nan 0.000 0.434 87 V N 0.048 119.570 119.914 -0.653 0.000 2.795 87 V HA 0.011 4.137 4.120 0.010 0.000 0.243 87 V C 1.036 176.529 176.094 -1.002 0.000 1.069 87 V CA 0.960 62.736 62.300 -0.874 0.000 1.089 87 V CB -0.150 30.860 31.823 -1.356 0.000 0.756 87 V HN 0.331 nan 8.190 nan 0.000 0.471 88 H N -0.783 117.915 119.070 -0.620 0.000 2.893 88 H HA 0.269 4.833 4.556 0.012 0.000 0.270 88 H C 0.856 175.925 175.328 -0.432 0.000 1.095 88 H CA 0.074 55.726 56.048 -0.659 0.000 1.186 88 H CB 0.158 29.177 29.762 -1.237 0.000 1.562 88 H HN 0.400 nan 8.280 nan 0.000 0.536 89 N N 1.563 120.113 118.700 -0.250 0.000 2.721 89 N HA -0.224 4.523 4.740 0.010 0.000 0.249 89 N C -0.233 175.202 175.510 -0.126 0.000 1.072 89 N CA 0.325 53.280 53.050 -0.159 0.000 0.710 89 N CB -0.829 37.597 38.487 -0.103 0.000 0.993 89 N HN 0.398 nan 8.380 nan 0.000 0.547 90 R N 0.614 121.021 120.500 -0.156 0.000 2.343 90 R HA 0.421 4.768 4.340 0.010 0.000 0.320 90 R C -0.465 175.704 176.300 -0.219 0.000 0.956 90 R CA -0.680 55.349 56.100 -0.120 0.000 0.836 90 R CB 0.611 30.881 30.300 -0.051 0.000 1.151 90 R HN 0.210 nan 8.270 nan 0.000 0.450 91 L N 4.384 125.490 121.223 -0.194 0.000 2.270 91 L HA 0.233 4.579 4.340 0.010 0.000 0.286 91 L C 0.462 177.202 176.870 -0.216 0.000 1.059 91 L CA -0.021 54.686 54.840 -0.222 0.000 0.839 91 L CB 0.944 42.947 42.059 -0.093 0.000 1.221 91 L HN 0.958 nan 8.230 nan 0.000 0.431 92 S N 1.908 117.434 115.700 -0.290 0.000 3.585 92 S HA -0.297 4.179 4.470 0.010 0.000 0.638 92 S C 0.835 175.246 174.600 -0.316 0.000 2.340 92 S CA 1.185 59.277 58.200 -0.180 0.000 2.517 92 S CB -0.380 62.744 63.200 -0.126 0.000 0.329 92 S HN 0.711 nan 8.310 nan 0.000 1.795 93 Y N 0.818 120.960 120.300 -0.264 0.000 2.457 93 Y HA 0.215 4.771 4.550 0.010 0.000 0.292 93 Y C 1.804 177.427 175.900 -0.462 0.000 1.125 93 Y CA 1.142 59.004 58.100 -0.397 0.000 1.254 93 Y CB -0.521 37.709 38.460 -0.385 0.000 1.012 93 Y HN 0.599 nan 8.280 nan 0.000 0.555 94 D N -0.570 119.387 120.400 -0.739 0.000 2.349 94 D HA 0.155 4.801 4.640 0.010 0.000 0.214 94 D C 1.843 177.947 176.300 -0.327 0.000 1.063 94 D CA 0.500 54.067 54.000 -0.722 0.000 0.847 94 D CB -0.049 40.147 40.800 -1.007 0.000 0.933 94 D HN 0.500 nan 8.370 nan 0.000 0.513 95 G N 1.035 109.672 108.800 -0.272 0.000 2.179 95 G HA2 -0.350 3.616 3.960 0.010 0.000 0.260 95 G HA3 -0.350 3.616 3.960 0.010 0.000 0.260 95 G C 0.608 175.426 174.900 -0.137 0.000 0.977 95 G CA 0.358 45.363 45.100 -0.159 0.000 0.641 95 G HN 0.527 nan 8.290 nan 0.000 0.533 96 N N 0.492 119.086 118.700 -0.177 0.000 2.451 96 N HA 0.203 4.950 4.740 0.010 0.000 0.271 96 N C 0.496 175.935 175.510 -0.118 0.000 1.410 96 N CA 0.316 53.295 53.050 -0.118 0.000 0.884 96 N CB -0.614 37.816 38.487 -0.094 0.000 1.332 96 N HN 0.436 nan 8.380 nan 0.000 0.498 97 N N -0.457 118.169 118.700 -0.123 0.000 2.747 97 N HA -0.204 4.542 4.740 0.010 0.000 0.249 97 N C -0.600 174.845 175.510 -0.108 0.000 1.107 97 N CA 0.353 53.377 53.050 -0.044 0.000 0.707 97 N CB -0.779 37.721 38.487 0.021 0.000 1.054 97 N HN 0.404 nan 8.380 nan 0.000 0.555 98 A N 0.427 123.071 122.820 -0.295 0.000 2.565 98 A HA 0.443 4.769 4.320 0.010 0.000 0.237 98 A C 1.054 178.553 177.584 -0.142 0.000 1.053 98 A CA 0.577 52.424 52.037 -0.316 0.000 0.755 98 A CB 0.250 18.809 19.000 -0.734 0.000 0.980 98 A HN 0.551 nan 8.150 nan 0.000 0.506 99 A N 2.355 125.202 122.820 0.045 0.000 2.540 99 A HA 0.421 4.747 4.320 0.010 0.000 0.239 99 A C 0.148 177.940 177.584 0.346 0.000 1.061 99 A CA 0.210 52.388 52.037 0.236 0.000 0.758 99 A CB -0.295 18.851 19.000 0.243 0.000 0.991 99 A HN 0.736 nan 8.150 nan 0.000 0.502 100 I N 3.554 124.377 120.570 0.420 0.000 2.321 100 I HA 0.308 4.485 4.170 0.010 0.000 0.291 100 I C 0.280 176.690 176.117 0.488 0.000 0.998 100 I CA -0.234 61.364 61.300 0.496 0.000 1.227 100 I CB 0.942 39.178 38.000 0.395 0.000 1.368 100 I HN 0.626 nan 8.210 nan 0.000 0.466 101 R N 4.626 125.392 120.500 0.444 0.000 2.514 101 R HA 0.682 5.028 4.340 0.010 0.000 0.301 101 R C -1.057 175.446 176.300 0.337 0.000 0.962 101 R CA -0.709 55.648 56.100 0.429 0.000 0.882 101 R CB 2.167 32.611 30.300 0.241 0.000 1.143 101 R HN 0.487 nan 8.270 nan 0.000 0.452 102 S N 0.565 116.514 115.700 0.415 0.000 2.536 102 S HA 0.474 4.950 4.470 0.010 0.000 0.287 102 S C -0.757 174.057 174.600 0.356 0.000 1.101 102 S CA -0.686 57.717 58.200 0.338 0.000 0.950 102 S CB 2.245 65.696 63.200 0.419 0.000 1.056 102 S HN 0.473 nan 8.310 nan 0.000 0.481 103 S N 1.621 117.443 115.700 0.203 0.000 2.482 103 S HA 0.761 5.237 4.470 0.010 0.000 0.303 103 S C -0.070 174.676 174.600 0.244 0.000 1.091 103 S CA -0.763 57.578 58.200 0.234 0.000 1.057 103 S CB 1.465 64.731 63.200 0.111 0.000 1.031 103 S HN 0.697 nan 8.310 nan 0.000 0.485 104 V N -0.028 120.033 119.914 0.245 0.000 3.166 104 V HA 0.662 4.788 4.120 0.010 0.000 0.317 104 V C -0.043 176.144 176.094 0.155 0.000 1.136 104 V CA -0.811 61.566 62.300 0.128 0.000 1.035 104 V CB 0.730 32.480 31.823 -0.122 0.000 1.110 104 V HN 0.991 nan 8.190 nan 0.000 0.450 105 H N -1.491 117.689 119.070 0.184 0.000 2.770 105 H HA -0.217 4.345 4.556 0.011 0.000 0.309 105 H C -0.492 174.972 175.328 0.226 0.000 1.206 105 H CA 1.210 57.357 56.048 0.165 0.000 1.147 105 H CB -1.746 27.965 29.762 -0.085 0.000 1.422 105 H HN 0.926 nan 8.280 nan 0.000 0.420 106 Y N 1.174 121.585 120.300 0.185 0.000 2.402 106 Y HA 0.317 4.874 4.550 0.011 0.000 0.333 106 Y C 1.118 177.074 175.900 0.093 0.000 1.076 106 Y CA 1.206 59.351 58.100 0.076 0.000 1.299 106 Y CB 0.626 39.041 38.460 -0.076 0.000 1.197 106 Y HN 0.532 nan 8.280 nan 0.000 0.517 107 S N 3.490 118.959 115.700 -0.386 0.000 3.513 107 S HA -0.253 4.223 4.470 0.010 0.000 0.636 107 S C -0.989 173.669 174.600 0.097 0.000 2.452 107 S CA 0.691 58.730 58.200 -0.267 0.000 2.644 107 S CB -0.623 62.281 63.200 -0.493 0.000 0.331 107 S HN 0.875 nan 8.310 nan 0.000 1.787 108 Q N 0.342 120.200 119.800 0.097 0.000 2.330 108 Q HA 0.510 4.857 4.340 0.010 0.000 0.269 108 Q C 0.625 176.716 176.000 0.151 0.000 1.022 108 Q CA -0.022 55.835 55.803 0.090 0.000 0.796 108 Q CB 1.501 30.235 28.738 -0.006 0.000 1.271 108 Q HN 1.746 nan 8.270 nan 0.000 0.450 109 G N 2.081 110.981 108.800 0.166 0.000 2.249 109 G HA2 -0.339 3.627 3.960 0.010 0.000 0.273 109 G HA3 -0.339 3.627 3.960 0.010 0.000 0.273 109 G C -0.599 174.446 174.900 0.241 0.000 1.036 109 G CA 0.244 45.447 45.100 0.172 0.000 0.824 109 G HN 0.642 nan 8.290 nan 0.000 0.504 110 Y N 1.186 121.590 120.300 0.172 0.000 2.486 110 Y HA 0.432 4.988 4.550 0.010 0.000 0.348 110 Y C 0.616 176.629 175.900 0.188 0.000 1.000 110 Y CA -1.051 57.168 58.100 0.199 0.000 1.253 110 Y CB 0.522 39.150 38.460 0.281 0.000 1.140 110 Y HN 0.130 nan 8.280 nan 0.000 0.526 111 N N 6.272 124.868 118.700 -0.173 0.000 3.259 111 N HA 0.082 4.828 4.740 0.010 0.000 0.308 111 N C -0.883 174.437 175.510 -0.317 0.000 1.334 111 N CA 0.172 53.213 53.050 -0.015 0.000 1.202 111 N CB -0.504 38.124 38.487 0.235 0.000 1.485 111 N HN 0.651 nan 8.380 nan 0.000 0.549 112 N N -0.349 118.117 118.700 -0.389 0.000 3.227 112 N HA 0.554 5.301 4.740 0.010 0.000 0.241 112 N C -1.819 173.734 175.510 0.071 0.000 1.480 112 N CA -0.384 52.498 53.050 -0.280 0.000 0.886 112 N CB 1.672 39.992 38.487 -0.279 0.000 1.406 112 N HN 0.114 nan 8.380 nan 0.000 0.514 113 A N 0.170 123.052 122.820 0.103 0.000 2.587 113 A HA 0.857 5.184 4.320 0.010 0.000 0.293 113 A C -1.692 176.002 177.584 0.183 0.000 1.087 113 A CA -0.502 51.558 52.037 0.038 0.000 0.692 113 A CB 0.989 19.955 19.000 -0.056 0.000 1.291 113 A HN 0.618 nan 8.150 nan 0.000 0.407 114 F N -2.158 117.701 119.950 -0.151 0.000 2.773 114 F HA 0.740 5.273 4.527 0.010 0.000 0.314 114 F C -1.371 174.404 175.800 -0.041 0.000 1.160 114 F CA -1.351 56.621 58.000 -0.047 0.000 0.920 114 F CB 1.070 40.029 39.000 -0.069 0.000 1.323 114 F HN 0.793 nan 8.300 nan 0.000 0.457 115 W N 4.443 125.773 121.300 0.049 0.000 2.376 115 W HA 0.329 4.996 4.660 0.012 0.000 0.312 115 W C -0.620 175.920 176.519 0.036 0.000 1.060 115 W CA -0.680 56.633 57.345 -0.052 0.000 1.221 115 W CB 1.850 31.296 29.460 -0.024 0.000 1.281 115 W HN 0.827 nan 8.180 nan 0.000 0.456 116 N N 4.066 122.416 118.700 -0.585 0.000 2.276 116 N HA 0.131 4.877 4.740 0.010 0.000 0.212 116 N C 1.048 176.244 175.510 -0.523 0.000 1.127 116 N CA 0.552 53.405 53.050 -0.328 0.000 0.834 116 N CB 0.286 38.682 38.487 -0.150 0.000 1.014 116 N HN 0.794 nan 8.380 nan 0.000 0.491 117 G N -1.085 107.157 108.800 -0.930 0.000 2.232 117 G HA2 -0.262 3.704 3.960 0.010 0.000 0.226 117 G HA3 -0.262 3.704 3.960 0.010 0.000 0.226 117 G C 0.731 175.334 174.900 -0.496 0.000 0.996 117 G CA 0.354 45.211 45.100 -0.405 0.000 0.626 117 G HN 0.440 nan 8.290 nan 0.000 0.509 118 S N -0.543 114.540 115.700 -1.030 0.000 2.648 118 S HA 0.355 4.832 4.470 0.010 0.000 0.270 118 S C 0.240 174.282 174.600 -0.930 0.000 1.082 118 S CA 0.937 58.741 58.200 -0.660 0.000 1.116 118 S CB 0.877 63.880 63.200 -0.327 0.000 1.040 118 S HN 1.234 nan 8.310 nan 0.000 0.572 119 Q N 0.005 118.958 119.800 -1.411 0.000 2.633 119 Q HA 0.614 4.960 4.340 0.010 0.000 0.289 119 Q C -1.587 174.073 176.000 -0.567 0.000 0.940 119 Q CA -0.899 54.477 55.803 -0.712 0.000 0.785 119 Q CB 0.888 29.408 28.738 -0.362 0.000 1.467 119 Q HN 0.078 nan 8.270 nan 0.000 0.401 120 M N 1.243 120.801 119.600 -0.069 0.000 2.274 120 M HA 0.603 5.089 4.480 0.010 0.000 0.344 120 M C -0.907 175.099 176.300 -0.490 0.000 1.161 120 M CA -0.774 54.429 55.300 -0.161 0.000 1.126 120 M CB 1.683 34.307 32.600 0.040 0.000 1.522 120 M HN 0.474 nan 8.290 nan 0.000 0.461 121 V N 2.633 121.989 119.914 -0.930 0.000 2.686 121 V HA 0.463 4.589 4.120 0.010 0.000 0.306 121 V C -1.568 173.913 176.094 -1.020 0.000 1.065 121 V CA -0.795 60.895 62.300 -1.017 0.000 0.894 121 V CB 1.780 32.559 31.823 -1.740 0.000 1.004 121 V HN 0.655 nan 8.190 nan 0.000 0.424 122 Y N 1.832 122.002 120.300 -0.217 0.000 2.361 122 Y HA 0.711 5.267 4.550 0.010 0.000 0.337 122 Y C 0.830 176.800 175.900 0.117 0.000 0.965 122 Y CA -0.494 57.582 58.100 -0.040 0.000 1.091 122 Y CB 2.158 40.604 38.460 -0.023 0.000 1.182 122 Y HN 0.773 nan 8.280 nan 0.000 0.450 123 G N 1.052 110.100 108.800 0.412 0.000 2.634 123 G HA2 0.086 4.052 3.960 0.010 0.000 0.255 123 G HA3 0.086 4.052 3.960 0.010 0.000 0.255 123 G C 0.146 175.246 174.900 0.334 0.000 1.205 123 G CA -0.412 44.995 45.100 0.513 0.000 0.884 123 G HN 0.689 nan 8.290 nan 0.000 0.549 124 D N -0.231 120.377 120.400 0.346 0.000 2.348 124 D HA 0.208 4.854 4.640 0.010 0.000 0.211 124 D C 1.666 178.114 176.300 0.248 0.000 0.998 124 D CA 1.237 55.407 54.000 0.284 0.000 0.873 124 D CB 0.145 41.165 40.800 0.366 0.000 0.925 124 D HN 0.893 nan 8.370 nan 0.000 0.524 125 G N 2.106 111.060 108.800 0.257 0.000 2.860 125 G HA2 -0.238 3.728 3.960 0.010 0.000 0.553 125 G HA3 -0.238 3.728 3.960 0.010 0.000 0.553 125 G C 0.137 175.161 174.900 0.207 0.000 1.439 125 G CA 0.098 45.353 45.100 0.257 0.000 0.879 125 G HN 0.219 nan 8.290 nan 0.000 0.545 126 D N -0.802 119.703 120.400 0.174 0.000 2.349 126 D HA 0.406 5.052 4.640 0.010 0.000 0.214 126 D C 1.832 178.183 176.300 0.085 0.000 1.063 126 D CA 1.094 55.162 54.000 0.114 0.000 0.847 126 D CB -0.077 40.775 40.800 0.086 0.000 0.933 126 D HN 2.184 nan 8.370 nan 0.000 0.513 127 G N -1.110 107.750 108.800 0.100 0.000 2.199 127 G HA2 -0.379 3.587 3.960 0.010 0.000 0.254 127 G HA3 -0.379 3.587 3.960 0.010 0.000 0.254 127 G C 1.082 175.993 174.900 0.019 0.000 0.982 127 G CA 1.111 46.251 45.100 0.067 0.000 0.632 127 G HN 0.817 nan 8.290 nan 0.000 0.529 128 Q N -1.623 118.174 119.800 -0.004 0.000 2.606 128 Q HA 0.415 4.761 4.340 0.010 0.000 0.215 128 Q C 2.488 178.391 176.000 -0.162 0.000 0.908 128 Q CA 1.885 57.648 55.803 -0.066 0.000 0.908 128 Q CB -0.522 28.186 28.738 -0.050 0.000 1.120 128 Q HN 0.654 nan 8.270 nan 0.000 0.628 129 T N -0.039 114.422 114.554 -0.155 0.000 2.851 129 T HA 0.298 4.654 4.350 0.010 0.000 0.262 129 T C -0.370 174.028 174.700 -0.504 0.000 1.043 129 T CA 0.884 62.774 62.100 -0.351 0.000 1.140 129 T CB -0.091 68.674 68.868 -0.172 0.000 0.872 129 T HN 0.334 nan 8.240 nan 0.000 0.446 130 F N -0.219 119.726 119.950 -0.009 0.000 2.599 130 F HA 0.559 5.092 4.527 0.010 0.000 0.311 130 F C -0.131 175.700 175.800 0.052 0.000 1.076 130 F CA -1.947 56.083 58.000 0.051 0.000 0.937 130 F CB 1.432 40.494 39.000 0.103 0.000 1.282 130 F HN -0.038 nan 8.300 nan 0.000 0.460 131 I N -0.535 120.209 120.570 0.291 0.000 3.210 131 I HA 0.678 4.855 4.170 0.010 0.000 0.316 131 I C -2.672 173.569 176.117 0.207 0.000 1.067 131 I CA -2.850 58.572 61.300 0.204 0.000 1.047 131 I CB 1.156 39.240 38.000 0.139 0.000 1.352 131 I HN 0.227 nan 8.210 nan 0.000 0.565 132 P HA 0.056 nan 4.420 nan 0.000 0.261 132 P C 0.136 177.484 177.300 0.079 0.000 1.183 132 P CA 0.179 63.346 63.100 0.112 0.000 0.761 132 P CB 0.483 32.215 31.700 0.054 0.000 0.785 133 L N 3.026 124.301 121.223 0.086 0.000 2.291 133 L HA -0.120 4.226 4.340 0.010 0.000 0.214 133 L C 2.101 178.992 176.870 0.035 0.000 1.120 133 L CA 1.587 56.468 54.840 0.068 0.000 0.799 133 L CB -0.972 41.108 42.059 0.035 0.000 0.925 133 L HN 0.353 nan 8.230 nan 0.000 0.446 134 S N -1.266 114.332 115.700 -0.170 0.000 2.547 134 S HA -0.047 4.429 4.470 0.010 0.000 0.235 134 S C 2.020 176.584 174.600 -0.059 0.000 0.980 134 S CA 0.580 58.515 58.200 -0.441 0.000 0.941 134 S CB -0.802 61.907 63.200 -0.818 0.000 0.763 134 S HN 0.397 nan 8.310 nan 0.000 0.532 135 G N 1.197 110.008 108.800 0.020 0.000 2.559 135 G HA2 0.303 4.270 3.960 0.010 0.000 0.216 135 G HA3 0.303 4.270 3.960 0.010 0.000 0.216 135 G C 0.532 175.516 174.900 0.140 0.000 1.126 135 G CA 0.219 45.392 45.100 0.122 0.000 0.778 135 G HN 0.700 nan 8.290 nan 0.000 0.543 136 G N -0.161 108.671 108.800 0.054 0.000 2.347 136 G HA2 0.434 4.400 3.960 0.010 0.000 0.314 136 G HA3 0.434 4.400 3.960 0.010 0.000 0.314 136 G C 0.685 175.467 174.900 -0.197 0.000 1.126 136 G CA -0.693 44.378 45.100 -0.048 0.000 0.929 136 G HN 0.135 nan 8.290 nan 0.000 0.441 137 I N 1.956 122.209 120.570 -0.527 0.000 2.361 137 I HA -0.157 4.019 4.170 0.010 0.000 0.251 137 I C 2.272 178.242 176.117 -0.246 0.000 1.133 137 I CA 1.725 62.624 61.300 -0.667 0.000 1.413 137 I CB 0.200 37.650 38.000 -0.916 0.000 1.073 137 I HN 0.606 nan 8.210 nan 0.000 0.424 138 D N 0.301 120.598 120.400 -0.172 0.000 2.178 138 D HA -0.163 4.483 4.640 0.010 0.000 0.202 138 D C 2.022 178.342 176.300 0.033 0.000 0.974 138 D CA 1.276 55.235 54.000 -0.068 0.000 0.841 138 D CB -0.909 39.846 40.800 -0.075 0.000 0.953 138 D HN 0.301 nan 8.370 nan 0.000 0.478 139 V N 0.649 120.585 119.914 0.037 0.000 2.307 139 V HA -0.200 3.926 4.120 0.010 0.000 0.245 139 V C 2.859 179.096 176.094 0.237 0.000 1.045 139 V CA 1.259 63.627 62.300 0.113 0.000 1.024 139 V CB -0.481 31.402 31.823 0.101 0.000 0.651 139 V HN 0.126 nan 8.190 nan 0.000 0.449 140 V N 0.502 120.545 119.914 0.215 0.000 2.287 140 V HA -0.274 3.852 4.120 0.010 0.000 0.248 140 V C 2.718 178.963 176.094 0.252 0.000 1.053 140 V CA 2.228 64.717 62.300 0.316 0.000 1.027 140 V CB -1.132 30.832 31.823 0.236 0.000 0.646 140 V HN 0.561 nan 8.190 nan 0.000 0.447 141 A N -0.869 122.045 122.820 0.156 0.000 1.969 141 A HA -0.258 4.068 4.320 0.010 0.000 0.218 141 A C 2.059 179.734 177.584 0.152 0.000 1.169 141 A CA 1.972 54.092 52.037 0.139 0.000 0.635 141 A CB -0.843 18.181 19.000 0.040 0.000 0.810 141 A HN 0.787 nan 8.150 nan 0.000 0.445 142 H N -0.231 118.873 119.070 0.057 0.000 2.319 142 H HA -0.140 4.422 4.556 0.010 0.000 0.299 142 H C 1.963 177.282 175.328 -0.015 0.000 1.092 142 H CA 2.020 58.075 56.048 0.012 0.000 1.302 142 H CB 0.134 29.923 29.762 0.044 0.000 1.373 142 H HN 0.369 nan 8.280 nan 0.000 0.497 143 E N 0.297 120.677 120.200 0.300 0.000 2.047 143 E HA -0.124 4.232 4.350 0.010 0.000 0.191 143 E C 2.359 179.008 176.600 0.082 0.000 0.987 143 E CA 0.625 57.199 56.400 0.291 0.000 0.799 143 E CB -0.534 29.322 29.700 0.259 0.000 0.752 143 E HN 0.398 nan 8.360 nan 0.000 0.449 144 L N 1.284 122.549 121.223 0.069 0.000 2.131 144 L HA -0.108 4.238 4.340 0.010 0.000 0.210 144 L C 2.044 178.771 176.870 -0.238 0.000 1.092 144 L CA 1.704 56.491 54.840 -0.088 0.000 0.759 144 L CB -0.823 41.286 42.059 0.084 0.000 0.903 144 L HN 0.049 nan 8.230 nan 0.000 0.435 145 T N -1.736 112.745 114.554 -0.122 0.000 2.915 145 T HA -0.135 4.221 4.350 0.010 0.000 0.269 145 T C 1.689 176.225 174.700 -0.274 0.000 1.071 145 T CA 0.989 63.000 62.100 -0.148 0.000 1.132 145 T CB -0.363 68.511 68.868 0.010 0.000 0.878 145 T HN 0.420 nan 8.240 nan 0.000 0.479 146 H N 1.155 120.047 119.070 -0.298 0.000 2.387 146 H HA 0.072 4.634 4.556 0.011 0.000 0.299 146 H C 2.565 177.497 175.328 -0.660 0.000 1.099 146 H CA 1.342 57.173 56.048 -0.361 0.000 1.315 146 H CB -0.491 29.121 29.762 -0.250 0.000 1.380 146 H HN 0.412 nan 8.280 nan 0.000 0.513 147 A N 0.543 122.727 122.820 -1.059 0.000 1.898 147 A HA -0.100 4.226 4.320 0.010 0.000 0.216 147 A C 2.858 180.236 177.584 -0.342 0.000 1.181 147 A CA 1.471 52.784 52.037 -1.207 0.000 0.620 147 A CB -0.809 16.892 19.000 -2.165 0.000 0.819 147 A HN 0.209 nan 8.150 nan 0.000 0.442 148 V N -0.194 119.532 119.914 -0.313 0.000 2.287 148 V HA -0.264 3.862 4.120 0.010 0.000 0.248 148 V C 2.747 178.793 176.094 -0.081 0.000 1.053 148 V CA 2.573 64.760 62.300 -0.189 0.000 1.027 148 V CB -1.385 30.209 31.823 -0.381 0.000 0.646 148 V HN 0.600 nan 8.190 nan 0.000 0.447 149 T N -0.387 114.115 114.554 -0.086 0.000 2.720 149 T HA -0.205 4.151 4.350 0.010 0.000 0.268 149 T C 1.644 176.348 174.700 0.007 0.000 1.037 149 T CA 1.759 63.851 62.100 -0.012 0.000 1.144 149 T CB -0.429 68.466 68.868 0.045 0.000 0.864 149 T HN 0.483 nan 8.240 nan 0.000 0.444 150 D N 0.081 120.475 120.400 -0.009 0.000 2.178 150 D HA -0.052 4.594 4.640 0.010 0.000 0.201 150 D C 1.455 177.706 176.300 -0.082 0.000 0.980 150 D CA 1.050 55.033 54.000 -0.028 0.000 0.842 150 D CB -0.277 40.512 40.800 -0.018 0.000 0.948 150 D HN 0.486 nan 8.370 nan 0.000 0.472 151 Y N 0.112 120.403 120.300 -0.015 0.000 2.511 151 Y HA 0.004 4.560 4.550 0.010 0.000 0.279 151 Y C 2.047 177.928 175.900 -0.032 0.000 1.157 151 Y CA 0.778 58.881 58.100 0.006 0.000 1.300 151 Y CB 0.286 38.766 38.460 0.035 0.000 1.052 151 Y HN 0.040 nan 8.280 nan 0.000 0.529 152 T N -4.642 109.946 114.554 0.055 0.000 2.709 152 T HA 0.348 4.704 4.350 0.010 0.000 0.174 152 T C 2.114 176.798 174.700 -0.027 0.000 0.774 152 T CA 0.326 62.417 62.100 -0.015 0.000 1.309 152 T CB -0.726 68.091 68.868 -0.085 0.000 2.586 152 T HN -0.099 nan 8.240 nan 0.000 0.401 153 A N 1.035 123.837 122.820 -0.029 0.000 1.940 153 A HA 0.364 4.691 4.320 0.010 0.000 0.219 153 A C 2.217 179.807 177.584 0.009 0.000 1.176 153 A CA 2.013 54.045 52.037 -0.008 0.000 0.631 153 A CB -1.765 17.243 19.000 0.014 0.000 0.814 153 A HN 2.105 nan 8.150 nan 0.000 0.446 154 G N -1.575 107.235 108.800 0.016 0.000 2.176 154 G HA2 -0.219 3.747 3.960 0.010 0.000 0.252 154 G HA3 -0.219 3.747 3.960 0.010 0.000 0.252 154 G C 0.051 174.981 174.900 0.050 0.000 1.024 154 G CA 0.186 45.296 45.100 0.017 0.000 0.755 154 G HN 0.554 nan 8.290 nan 0.000 0.507 155 L N 0.921 122.191 121.223 0.079 0.000 2.628 155 L HA 0.047 4.393 4.340 0.010 0.000 0.274 155 L C 1.336 178.286 176.870 0.134 0.000 1.209 155 L CA -0.286 54.619 54.840 0.109 0.000 0.930 155 L CB 0.116 42.260 42.059 0.141 0.000 1.183 155 L HN 0.112 nan 8.230 nan 0.000 0.492 156 I N 3.770 124.406 120.570 0.111 0.000 2.710 156 I HA -0.169 4.007 4.170 0.010 0.000 0.286 156 I C 0.320 176.541 176.117 0.174 0.000 1.181 156 I CA 0.251 61.624 61.300 0.122 0.000 1.430 156 I CB -0.143 37.903 38.000 0.078 0.000 1.367 156 I HN 0.454 nan 8.210 nan 0.000 0.577 157 Y N 5.441 125.763 120.300 0.038 0.000 2.830 157 Y HA 0.404 4.960 4.550 0.010 0.000 0.371 157 Y C 0.558 176.481 175.900 0.039 0.000 1.246 157 Y CA -0.000 58.123 58.100 0.038 0.000 1.890 157 Y CB -0.490 37.982 38.460 0.021 0.000 1.995 157 Y HN 0.709 nan 8.280 nan 0.000 0.430 158 Q N 1.530 121.311 119.800 -0.033 0.000 2.426 158 Q HA 0.586 4.932 4.340 0.010 0.000 0.278 158 Q C 0.001 175.974 176.000 -0.044 0.000 1.007 158 Q CA -0.430 55.345 55.803 -0.047 0.000 0.850 158 Q CB 1.103 29.848 28.738 0.012 0.000 1.427 158 Q HN 0.500 nan 8.270 nan 0.000 0.391 159 N N 0.122 118.794 118.700 -0.047 0.000 1.202 159 N HA -0.232 4.515 4.740 0.010 0.000 0.108 159 N C 0.925 176.401 175.510 -0.056 0.000 0.816 159 N CA 1.476 54.496 53.050 -0.049 0.000 0.848 159 N CB -0.724 37.734 38.487 -0.049 0.000 0.972 159 N HN 0.883 nan 8.380 nan 0.000 0.645 160 E N 0.281 120.417 120.200 -0.108 0.000 2.106 160 E HA -0.109 4.247 4.350 0.010 0.000 0.192 160 E C 1.891 178.564 176.600 0.122 0.000 0.984 160 E CA 1.613 57.920 56.400 -0.155 0.000 0.806 160 E CB -0.162 29.305 29.700 -0.388 0.000 0.750 160 E HN 0.616 nan 8.360 nan 0.000 0.458 161 S N 0.306 116.060 115.700 0.089 0.000 2.382 161 S HA -0.101 4.375 4.470 0.010 0.000 0.228 161 S C 2.175 176.855 174.600 0.135 0.000 1.027 161 S CA 1.047 59.328 58.200 0.134 0.000 0.991 161 S CB -0.584 62.673 63.200 0.094 0.000 0.823 161 S HN 0.300 nan 8.310 nan 0.000 0.469 162 G N 1.258 110.092 108.800 0.057 0.000 2.403 162 G HA2 0.170 4.137 3.960 0.010 0.000 0.216 162 G HA3 0.170 4.137 3.960 0.010 0.000 0.216 162 G C 1.627 176.505 174.900 -0.036 0.000 1.154 162 G CA 0.607 45.677 45.100 -0.051 0.000 0.784 162 G HN 0.763 nan 8.290 nan 0.000 0.538 163 A N 0.666 123.534 122.820 0.081 0.000 1.969 163 A HA 0.124 4.450 4.320 0.010 0.000 0.218 163 A C 2.343 180.076 177.584 0.249 0.000 1.169 163 A CA 0.998 53.148 52.037 0.188 0.000 0.635 163 A CB -0.271 18.954 19.000 0.375 0.000 0.810 163 A HN 0.378 nan 8.150 nan 0.000 0.445 164 I N -0.021 120.736 120.570 0.312 0.000 2.252 164 I HA -0.244 3.932 4.170 0.010 0.000 0.245 164 I C 2.505 178.743 176.117 0.201 0.000 1.102 164 I CA 1.283 62.725 61.300 0.237 0.000 1.385 164 I CB -0.480 37.672 38.000 0.253 0.000 1.064 164 I HN 0.400 nan 8.210 nan 0.000 0.414 165 N N 1.200 120.027 118.700 0.211 0.000 2.036 165 N HA -0.256 4.490 4.740 0.010 0.000 0.195 165 N C 1.783 177.435 175.510 0.237 0.000 1.037 165 N CA 1.798 55.001 53.050 0.254 0.000 0.855 165 N CB -0.120 38.582 38.487 0.358 0.000 1.033 165 N HN 0.246 nan 8.380 nan 0.000 0.423 166 E N 0.623 120.966 120.200 0.237 0.000 2.058 166 E HA -0.119 4.238 4.350 0.010 0.000 0.194 166 E C 1.885 178.556 176.600 0.118 0.000 0.997 166 E CA 1.222 57.742 56.400 0.200 0.000 0.801 166 E CB -0.598 29.154 29.700 0.087 0.000 0.746 166 E HN 0.502 nan 8.360 nan 0.000 0.450 167 A N 1.284 124.175 122.820 0.118 0.000 1.933 167 A HA -0.146 4.180 4.320 0.010 0.000 0.218 167 A C 2.216 179.835 177.584 0.059 0.000 1.175 167 A CA 0.969 53.057 52.037 0.085 0.000 0.628 167 A CB -0.445 18.597 19.000 0.070 0.000 0.814 167 A HN 0.160 nan 8.150 nan 0.000 0.444 168 I N 0.122 120.760 120.570 0.115 0.000 2.208 168 I HA -0.194 3.982 4.170 0.010 0.000 0.245 168 I C 2.524 178.701 176.117 0.100 0.000 1.097 168 I CA 1.756 63.161 61.300 0.176 0.000 1.363 168 I CB -1.372 36.787 38.000 0.264 0.000 1.051 168 I HN 0.231 nan 8.210 nan 0.000 0.413 169 S N 0.384 116.007 115.700 -0.130 0.000 2.402 169 S HA -0.146 4.330 4.470 0.010 0.000 0.229 169 S C 1.542 176.035 174.600 -0.179 0.000 1.021 169 S CA 1.069 59.019 58.200 -0.417 0.000 0.974 169 S CB -0.120 62.244 63.200 -1.392 0.000 0.800 169 S HN 0.422 nan 8.310 nan 0.000 0.484 170 D N 1.318 121.725 120.400 0.013 0.000 2.149 170 D HA 0.032 4.678 4.640 0.010 0.000 0.201 170 D C 1.812 178.118 176.300 0.010 0.000 0.972 170 D CA 0.671 54.757 54.000 0.142 0.000 0.835 170 D CB -0.266 40.635 40.800 0.169 0.000 0.966 170 D HN 0.348 nan 8.370 nan 0.000 0.476 171 I N -0.017 120.501 120.570 -0.088 0.000 2.142 171 I HA -0.270 3.906 4.170 0.010 0.000 0.240 171 I C 1.969 177.870 176.117 -0.359 0.000 1.078 171 I CA 1.030 62.166 61.300 -0.274 0.000 1.343 171 I CB -0.204 37.499 38.000 -0.495 0.000 1.046 171 I HN -0.100 nan 8.210 nan 0.000 0.405 172 F N 0.663 120.586 119.950 -0.045 0.000 2.367 172 F HA 0.022 4.554 4.527 0.008 0.000 0.298 172 F C 2.457 178.143 175.800 -0.190 0.000 1.094 172 F CA 0.985 58.923 58.000 -0.104 0.000 1.409 172 F CB -1.207 37.813 39.000 0.033 0.000 1.064 172 F HN -0.002 nan 8.300 nan 0.000 0.528 173 G N -0.570 108.249 108.800 0.032 0.000 2.440 173 G HA2 -0.244 3.722 3.960 0.010 0.000 0.218 173 G HA3 -0.244 3.722 3.960 0.010 0.000 0.218 173 G C 1.780 176.618 174.900 -0.103 0.000 1.154 173 G CA 1.637 46.736 45.100 -0.003 0.000 0.767 173 G HN 0.281 nan 8.290 nan 0.000 0.552 174 T N 1.162 115.638 114.554 -0.130 0.000 2.777 174 T HA 0.023 4.380 4.350 0.010 0.000 0.266 174 T C 2.433 177.016 174.700 -0.196 0.000 1.040 174 T CA 0.768 62.745 62.100 -0.206 0.000 1.141 174 T CB -0.173 68.526 68.868 -0.281 0.000 0.868 174 T HN 0.145 nan 8.240 nan 0.000 0.444 175 L N 0.756 121.826 121.223 -0.254 0.000 2.141 175 L HA -0.048 4.298 4.340 0.010 0.000 0.209 175 L C 2.580 179.244 176.870 -0.343 0.000 1.094 175 L CA 0.672 55.374 54.840 -0.230 0.000 0.763 175 L CB -0.605 41.343 42.059 -0.184 0.000 0.908 175 L HN 0.151 nan 8.230 nan 0.000 0.437 176 V N -0.051 119.540 119.914 -0.538 0.000 2.358 176 V HA -0.284 3.842 4.120 0.010 0.000 0.246 176 V C 2.474 178.484 176.094 -0.141 0.000 1.047 176 V CA 1.908 63.938 62.300 -0.451 0.000 1.035 176 V CB -0.400 31.190 31.823 -0.387 0.000 0.658 176 V HN 0.499 nan 8.190 nan 0.000 0.452 177 E N -0.283 119.811 120.200 -0.177 0.000 2.085 177 E HA -0.241 4.115 4.350 0.010 0.000 0.194 177 E C 2.082 178.550 176.600 -0.220 0.000 0.994 177 E CA 1.622 57.891 56.400 -0.217 0.000 0.801 177 E CB -0.178 29.346 29.700 -0.293 0.000 0.743 177 E HN 0.583 nan 8.360 nan 0.000 0.453 178 F N -0.437 119.403 119.950 -0.183 0.000 2.186 178 F HA -0.156 4.378 4.527 0.012 0.000 0.299 178 F C 2.221 178.011 175.800 -0.017 0.000 1.090 178 F CA 1.333 59.260 58.000 -0.122 0.000 1.307 178 F CB -0.541 38.359 39.000 -0.167 0.000 1.019 178 F HN 0.172 nan 8.300 nan 0.000 0.489 179 Y N 0.662 120.999 120.300 0.063 0.000 2.128 179 Y HA -0.271 4.283 4.550 0.007 0.000 0.284 179 Y C 2.327 178.252 175.900 0.043 0.000 1.154 179 Y CA 1.424 59.568 58.100 0.073 0.000 1.149 179 Y CB -0.717 37.806 38.460 0.105 0.000 0.976 179 Y HN -0.016 nan 8.280 nan 0.000 0.505 180 A N 0.008 122.852 122.820 0.039 0.000 2.014 180 A HA -0.122 4.204 4.320 0.010 0.000 0.218 180 A C 1.268 178.815 177.584 -0.061 0.000 1.163 180 A CA 1.122 53.140 52.037 -0.032 0.000 0.652 180 A CB -0.641 18.387 19.000 0.045 0.000 0.808 180 A HN 0.678 nan 8.150 nan 0.000 0.449 181 N N -2.884 115.771 118.700 -0.074 0.000 2.758 181 N HA -0.171 4.575 4.740 0.010 0.000 0.248 181 N C -0.229 175.233 175.510 -0.080 0.000 1.076 181 N CA 1.477 54.480 53.050 -0.079 0.000 0.696 181 N CB -1.928 36.532 38.487 -0.046 0.000 0.979 181 N HN 0.822 nan 8.380 nan 0.000 0.550 182 K N 1.075 121.415 120.400 -0.101 0.000 2.449 182 K HA 0.583 4.909 4.320 0.010 0.000 0.257 182 K C 0.621 177.142 176.600 -0.132 0.000 0.989 182 K CA -0.031 56.208 56.287 -0.081 0.000 0.916 182 K CB 0.191 32.671 32.500 -0.034 0.000 1.136 182 K HN 0.378 nan 8.250 nan 0.000 0.439 183 N N 1.733 120.361 118.700 -0.121 0.000 2.705 183 N HA -0.110 4.636 4.740 0.010 0.000 0.255 183 N C -2.291 173.074 175.510 -0.242 0.000 1.008 183 N CA 1.013 53.982 53.050 -0.135 0.000 0.742 183 N CB -1.158 37.276 38.487 -0.088 0.000 0.906 183 N HN 0.695 nan 8.380 nan 0.000 0.541 184 P HA 0.294 nan 4.420 nan 0.000 0.277 184 P C -0.126 176.752 177.300 -0.705 0.000 1.240 184 P CA 0.248 62.872 63.100 -0.794 0.000 0.798 184 P CB 0.966 31.813 31.700 -1.423 0.000 0.979 185 D N -0.623 119.380 120.400 -0.662 0.000 2.692 185 D HA 0.254 4.900 4.640 0.010 0.000 0.303 185 D C -1.176 175.059 176.300 -0.109 0.000 1.278 185 D CA -0.614 53.280 54.000 -0.176 0.000 0.852 185 D CB -0.129 40.654 40.800 -0.030 0.000 1.375 185 D HN 0.234 nan 8.370 nan 0.000 0.453 186 W N 0.231 121.630 121.300 0.165 0.000 3.015 186 W HA 0.322 4.986 4.660 0.007 0.000 0.429 186 W C -0.158 176.389 176.519 0.047 0.000 0.976 186 W CA -0.410 57.029 57.345 0.155 0.000 2.086 186 W CB 0.532 30.110 29.460 0.196 0.000 1.125 186 W HN 0.066 nan 8.180 nan 0.000 0.721 187 E N 0.823 121.114 120.200 0.153 0.000 2.227 187 E HA 0.385 4.742 4.350 0.010 0.000 0.268 187 E C -0.212 176.410 176.600 0.036 0.000 0.990 187 E CA -0.770 55.689 56.400 0.100 0.000 0.856 187 E CB 2.362 32.116 29.700 0.090 0.000 1.159 187 E HN -0.189 nan 8.360 nan 0.000 0.401 188 I N 0.696 121.272 120.570 0.011 0.000 2.389 188 I HA 0.267 4.443 4.170 0.010 0.000 0.288 188 I C 1.090 177.168 176.117 -0.065 0.000 0.999 188 I CA -0.169 61.118 61.300 -0.020 0.000 1.129 188 I CB 0.457 38.456 38.000 -0.001 0.000 1.288 188 I HN 0.838 nan 8.210 nan 0.000 0.444 189 G N 5.398 114.184 108.800 -0.024 0.000 2.157 189 G HA2 -0.248 3.718 3.960 0.010 0.000 0.248 189 G HA3 -0.248 3.718 3.960 0.010 0.000 0.248 189 G C 0.958 175.907 174.900 0.083 0.000 0.979 189 G CA 0.425 45.549 45.100 0.041 0.000 0.650 189 G HN 0.702 nan 8.290 nan 0.000 0.529 190 E N 0.998 121.219 120.200 0.036 0.000 2.209 190 E HA -0.143 4.213 4.350 0.010 0.000 0.196 190 E C 1.283 177.938 176.600 0.092 0.000 0.993 190 E CA 1.602 58.046 56.400 0.073 0.000 0.819 190 E CB -0.390 29.336 29.700 0.044 0.000 0.745 190 E HN 0.414 nan 8.360 nan 0.000 0.477 191 D N 0.857 121.297 120.400 0.066 0.000 2.312 191 D HA -0.060 4.587 4.640 0.010 0.000 0.211 191 D C 1.824 178.190 176.300 0.110 0.000 0.964 191 D CA 1.463 55.501 54.000 0.063 0.000 0.877 191 D CB 0.490 41.305 40.800 0.025 0.000 0.924 191 D HN 0.350 nan 8.370 nan 0.000 0.515 192 V N -2.880 117.144 119.914 0.184 0.000 3.477 192 V HA 0.242 4.368 4.120 0.010 0.000 0.297 192 V C 0.143 176.456 176.094 0.365 0.000 1.433 192 V CA -0.660 61.797 62.300 0.263 0.000 1.052 192 V CB -0.681 31.311 31.823 0.282 0.000 0.895 192 V HN -0.126 nan 8.190 nan 0.000 0.438 193 Y N 3.416 123.762 120.300 0.076 0.000 2.308 193 Y HA 0.479 5.036 4.550 0.010 0.000 0.329 193 Y C 1.200 176.991 175.900 -0.182 0.000 1.111 193 Y CA 0.127 58.093 58.100 -0.223 0.000 1.179 193 Y CB 0.927 39.233 38.460 -0.256 0.000 1.201 193 Y HN 0.587 nan 8.280 nan 0.000 0.483 194 T N 5.020 119.163 114.554 -0.686 0.000 2.835 194 T HA -0.128 4.229 4.350 0.010 0.000 0.469 194 T C -1.954 172.605 174.700 -0.235 0.000 0.780 194 T CA 0.130 61.898 62.100 -0.553 0.000 2.422 194 T CB -1.118 67.300 68.868 -0.750 0.000 1.640 194 T HN 0.665 nan 8.240 nan 0.000 0.525 195 P HA -0.006 nan 4.420 nan 0.000 0.221 195 P C 1.710 178.975 177.300 -0.059 0.000 1.145 195 P CA 1.440 64.506 63.100 -0.057 0.000 0.795 195 P CB -0.466 31.221 31.700 -0.022 0.000 0.775 196 G N -0.821 107.929 108.800 -0.084 0.000 2.920 196 G HA2 0.137 4.103 3.960 0.010 0.000 0.208 196 G HA3 0.137 4.103 3.960 0.010 0.000 0.208 196 G C 0.569 175.433 174.900 -0.060 0.000 1.159 196 G CA -0.003 45.060 45.100 -0.063 0.000 0.784 196 G HN 0.260 nan 8.290 nan 0.000 0.535 197 I N 1.136 121.661 120.570 -0.075 0.000 2.468 197 I HA 0.237 4.413 4.170 0.010 0.000 0.285 197 I C -0.547 175.558 176.117 -0.020 0.000 1.039 197 I CA -0.563 60.706 61.300 -0.051 0.000 1.074 197 I CB 2.293 40.248 38.000 -0.075 0.000 1.228 197 I HN -0.162 nan 8.210 nan 0.000 0.436 198 S N 3.618 119.319 115.700 0.001 0.000 2.586 198 S HA 0.555 5.032 4.470 0.010 0.000 0.274 198 S C 1.040 175.665 174.600 0.041 0.000 1.281 198 S CA 0.165 58.376 58.200 0.019 0.000 1.035 198 S CB 1.442 64.651 63.200 0.015 0.000 0.962 198 S HN 1.113 nan 8.310 nan 0.000 0.512 199 G N 1.589 110.422 108.800 0.055 0.000 2.159 199 G HA2 -0.209 3.757 3.960 0.010 0.000 0.256 199 G HA3 -0.209 3.757 3.960 0.010 0.000 0.256 199 G C -0.269 174.702 174.900 0.119 0.000 0.977 199 G CA 0.268 45.410 45.100 0.071 0.000 0.652 199 G HN 0.839 nan 8.290 nan 0.000 0.531 200 D N 0.008 120.501 120.400 0.155 0.000 2.494 200 D HA 0.820 5.466 4.640 0.010 0.000 0.259 200 D C 0.422 176.853 176.300 0.218 0.000 1.109 200 D CA 0.031 54.188 54.000 0.262 0.000 1.040 200 D CB 1.362 42.340 40.800 0.297 0.000 1.175 200 D HN 1.018 nan 8.370 nan 0.000 0.584 201 S N -1.654 114.081 115.700 0.057 0.000 2.661 201 S HA 0.276 4.752 4.470 0.010 0.000 0.268 201 S C 0.231 174.195 174.600 -1.060 0.000 1.162 201 S CA -0.774 57.249 58.200 -0.295 0.000 0.817 201 S CB 0.867 64.005 63.200 -0.102 0.000 1.141 201 S HN 0.345 nan 8.310 nan 0.000 0.477 202 L N 0.646 121.259 121.223 -1.017 0.000 2.095 202 L HA 0.443 4.789 4.340 0.010 0.000 0.204 202 L C 0.790 177.249 176.870 -0.686 0.000 1.080 202 L CA 1.511 55.761 54.840 -0.984 0.000 0.759 202 L CB -0.443 41.285 42.059 -0.553 0.000 0.914 202 L HN 0.725 nan 8.230 nan 0.000 0.439 203 R N -1.858 118.417 120.500 -0.375 0.000 2.799 203 R HA 0.505 4.851 4.340 0.010 0.000 0.270 203 R C -1.183 175.198 176.300 0.136 0.000 1.010 203 R CA -0.534 55.539 56.100 -0.044 0.000 0.916 203 R CB 1.850 32.167 30.300 0.030 0.000 1.228 203 R HN -0.023 nan 8.270 nan 0.000 0.469 204 S N 1.004 116.862 115.700 0.264 0.000 2.502 204 S HA 0.328 4.804 4.470 0.010 0.000 0.304 204 S C 0.586 175.228 174.600 0.071 0.000 1.097 204 S CA -0.650 57.653 58.200 0.172 0.000 1.045 204 S CB 1.282 64.557 63.200 0.125 0.000 1.019 204 S HN 0.664 nan 8.310 nan 0.000 0.481 205 M N 2.999 122.640 119.600 0.069 0.000 2.388 205 M HA 0.015 4.501 4.480 0.010 0.000 0.265 205 M C 2.185 178.334 176.300 -0.252 0.000 1.088 205 M CA 0.882 56.197 55.300 0.026 0.000 1.134 205 M CB -0.292 32.451 32.600 0.238 0.000 1.384 205 M HN 0.799 nan 8.290 nan 0.000 0.447 206 S N -0.675 114.750 115.700 -0.459 0.000 2.436 206 S HA -0.073 4.404 4.470 0.010 0.000 0.228 206 S C 0.628 174.841 174.600 -0.645 0.000 1.014 206 S CA 0.937 58.446 58.200 -1.152 0.000 0.950 206 S CB -0.043 62.524 63.200 -1.055 0.000 0.784 206 S HN 0.412 nan 8.310 nan 0.000 0.504 207 D N 0.897 121.098 120.400 -0.333 0.000 2.586 207 D HA 0.405 5.052 4.640 0.010 0.000 0.254 207 D C -2.553 173.670 176.300 -0.128 0.000 1.248 207 D CA -1.999 51.867 54.000 -0.223 0.000 0.843 207 D CB 1.317 41.996 40.800 -0.201 0.000 1.332 207 D HN -0.083 nan 8.370 nan 0.000 0.523 208 P HA -0.098 nan 4.420 nan 0.000 0.218 208 P C 1.195 178.507 177.300 0.020 0.000 1.146 208 P CA 1.128 64.238 63.100 0.018 0.000 0.813 208 P CB 0.292 32.019 31.700 0.045 0.000 0.778 209 A N -0.002 122.814 122.820 -0.007 0.000 2.121 209 A HA -0.192 4.135 4.320 0.010 0.000 0.218 209 A C 2.209 179.743 177.584 -0.083 0.000 1.154 209 A CA 1.288 53.324 52.037 -0.002 0.000 0.679 209 A CB -1.140 17.873 19.000 0.022 0.000 0.795 209 A HN 0.154 nan 8.150 nan 0.000 0.458 210 K N -1.319 118.956 120.400 -0.209 0.000 2.211 210 K HA -0.178 4.148 4.320 0.010 0.000 0.204 210 K C 0.067 176.328 176.600 -0.565 0.000 1.047 210 K CA 1.482 57.502 56.287 -0.446 0.000 0.935 210 K CB -0.203 31.903 32.500 -0.657 0.000 0.728 210 K HN 0.566 nan 8.250 nan 0.000 0.452 211 Y N -0.631 119.670 120.300 0.001 0.000 2.720 211 Y HA 0.304 4.859 4.550 0.010 0.000 0.268 211 Y C 0.853 176.759 175.900 0.009 0.000 1.142 211 Y CA -0.178 57.923 58.100 0.002 0.000 1.193 211 Y CB 1.065 39.516 38.460 -0.015 0.000 1.176 211 Y HN 0.242 nan 8.280 nan 0.000 0.542 212 G N -0.148 108.709 108.800 0.094 0.000 2.143 212 G HA2 -0.236 3.730 3.960 0.010 0.000 0.249 212 G HA3 -0.236 3.730 3.960 0.010 0.000 0.249 212 G C -0.348 174.602 174.900 0.083 0.000 0.981 212 G CA -0.017 45.130 45.100 0.077 0.000 0.665 212 G HN 0.280 nan 8.290 nan 0.000 0.528 213 D N 1.232 121.692 120.400 0.100 0.000 2.193 213 D HA 0.484 5.130 4.640 0.010 0.000 0.249 213 D C -2.041 174.330 176.300 0.119 0.000 1.034 213 D CA -1.246 52.817 54.000 0.106 0.000 0.902 213 D CB 1.817 42.688 40.800 0.118 0.000 1.182 213 D HN 0.134 nan 8.370 nan 0.000 0.436 214 P HA 0.096 nan 4.420 nan 0.000 0.271 214 P C -0.197 177.223 177.300 0.201 0.000 1.218 214 P CA -0.164 63.042 63.100 0.177 0.000 0.780 214 P CB 0.802 32.613 31.700 0.186 0.000 0.901 215 D N -0.895 119.673 120.400 0.280 0.000 2.599 215 D HA 0.117 4.763 4.640 0.010 0.000 0.249 215 D C -0.063 176.564 176.300 0.545 0.000 1.313 215 D CA -0.023 54.185 54.000 0.345 0.000 0.815 215 D CB -0.338 40.672 40.800 0.350 0.000 1.077 215 D HN 0.413 nan 8.370 nan 0.000 0.492 216 H N -0.725 118.521 119.070 0.293 0.000 3.112 216 H HA 0.048 4.610 4.556 0.010 0.000 0.347 216 H C -0.805 174.653 175.328 0.217 0.000 1.188 216 H CA -0.538 55.637 56.048 0.211 0.000 1.240 216 H CB 1.211 30.941 29.762 -0.054 0.000 1.920 216 H HN -0.167 nan 8.280 nan 0.000 0.535 217 Y N 3.159 123.350 120.300 -0.182 0.000 2.256 217 Y HA -0.256 4.300 4.550 0.011 0.000 0.288 217 Y C 2.485 178.454 175.900 0.115 0.000 1.155 217 Y CA 2.499 60.617 58.100 0.030 0.000 1.203 217 Y CB 0.106 38.553 38.460 -0.021 0.000 0.980 217 Y HN 0.583 nan 8.280 nan 0.000 0.530 218 S N -0.933 114.962 115.700 0.326 0.000 2.507 218 S HA -0.117 4.359 4.470 0.010 0.000 0.235 218 S C 1.394 176.032 174.600 0.064 0.000 0.988 218 S CA 0.952 59.255 58.200 0.173 0.000 0.944 218 S CB -0.348 62.968 63.200 0.194 0.000 0.762 218 S HN 0.493 nan 8.310 nan 0.000 0.526 219 K N 1.390 121.849 120.400 0.098 0.000 2.399 219 K HA 0.164 4.491 4.320 0.010 0.000 0.204 219 K C 0.387 177.023 176.600 0.060 0.000 1.023 219 K CA -0.400 55.934 56.287 0.078 0.000 1.127 219 K CB 0.380 32.959 32.500 0.131 0.000 0.856 219 K HN 0.561 nan 8.250 nan 0.000 0.514 220 R N 0.398 120.877 120.500 -0.035 0.000 2.734 220 R HA -0.008 4.338 4.340 0.010 0.000 0.266 220 R C -0.621 175.685 176.300 0.011 0.000 1.044 220 R CA -0.280 55.795 56.100 -0.042 0.000 1.128 220 R CB 0.140 30.268 30.300 -0.287 0.000 1.010 220 R HN -0.053 nan 8.270 nan 0.000 0.461 221 Y N 2.005 122.276 120.300 -0.048 0.000 2.316 221 Y HA 0.128 4.684 4.550 0.010 0.000 0.331 221 Y C 0.437 176.298 175.900 -0.065 0.000 1.083 221 Y CA 0.224 58.303 58.100 -0.035 0.000 1.206 221 Y CB 1.384 39.846 38.460 0.003 0.000 1.195 221 Y HN 0.841 nan 8.280 nan 0.000 0.497 222 T N 1.487 115.655 114.554 -0.645 0.000 3.145 222 T HA 0.403 4.759 4.350 0.010 0.000 0.281 222 T C 0.716 175.055 174.700 -0.602 0.000 1.003 222 T CA 0.053 61.860 62.100 -0.489 0.000 0.901 222 T CB -0.308 68.385 68.868 -0.292 0.000 1.112 222 T HN 0.756 nan 8.240 nan 0.000 0.535 223 G N 1.457 109.535 108.800 -1.204 0.000 2.535 223 G HA2 0.408 4.374 3.960 0.010 0.000 0.282 223 G HA3 0.408 4.374 3.960 0.010 0.000 0.282 223 G C 0.980 175.756 174.900 -0.208 0.000 1.350 223 G CA 0.196 44.910 45.100 -0.644 0.000 1.039 223 G HN 0.345 nan 8.290 nan 0.000 0.509 224 T N -4.420 110.161 114.554 0.046 0.000 3.022 224 T HA 0.395 4.752 4.350 0.010 0.000 0.250 224 T C 1.259 176.071 174.700 0.187 0.000 1.060 224 T CA 1.078 63.238 62.100 0.101 0.000 1.013 224 T CB -0.398 68.500 68.868 0.050 0.000 0.982 224 T HN 0.955 nan 8.240 nan 0.000 0.508 225 Q N 1.460 121.437 119.800 0.295 0.000 2.432 225 Q HA 0.357 4.703 4.340 0.010 0.000 0.264 225 Q C 0.510 176.595 176.000 0.142 0.000 1.035 225 Q CA 0.433 56.341 55.803 0.176 0.000 0.908 225 Q CB -0.758 28.041 28.738 0.102 0.000 1.280 225 Q HN 0.606 nan 8.270 nan 0.000 0.455 226 D N 0.566 121.018 120.400 0.087 0.000 2.723 226 D HA -0.213 4.434 4.640 0.010 0.000 0.236 226 D C -0.439 175.911 176.300 0.083 0.000 1.138 226 D CA 1.374 55.432 54.000 0.096 0.000 0.676 226 D CB -1.731 39.110 40.800 0.070 0.000 1.069 226 D HN 0.887 nan 8.370 nan 0.000 0.430 227 N N -1.017 117.730 118.700 0.077 0.000 2.735 227 N HA -0.166 4.580 4.740 0.010 0.000 0.248 227 N C 0.928 176.455 175.510 0.029 0.000 1.083 227 N CA 1.922 54.994 53.050 0.036 0.000 0.703 227 N CB -1.575 36.896 38.487 -0.027 0.000 1.005 227 N HN 1.290 nan 8.380 nan 0.000 0.550 228 G N -1.414 107.450 108.800 0.106 0.000 2.182 228 G HA2 0.067 4.033 3.960 0.010 0.000 0.248 228 G HA3 0.067 4.033 3.960 0.010 0.000 0.248 228 G C 0.863 175.891 174.900 0.213 0.000 1.042 228 G CA 0.852 46.035 45.100 0.139 0.000 0.775 228 G HN 1.595 nan 8.290 nan 0.000 0.501 229 G N -2.364 106.569 108.800 0.221 0.000 2.149 229 G HA2 -0.025 3.941 3.960 0.010 0.000 0.235 229 G HA3 -0.025 3.941 3.960 0.010 0.000 0.235 229 G C 1.692 176.624 174.900 0.053 0.000 1.018 229 G CA 1.455 46.641 45.100 0.144 0.000 0.728 229 G HN 2.177 nan 8.290 nan 0.000 0.508 230 V N -3.394 116.483 119.914 -0.061 0.000 2.626 230 V HA -0.079 4.047 4.120 0.010 0.000 0.252 230 V C 1.940 177.915 176.094 -0.198 0.000 1.067 230 V CA 2.204 64.381 62.300 -0.206 0.000 1.081 230 V CB -0.554 30.924 31.823 -0.576 0.000 0.686 230 V HN 0.565 nan 8.190 nan 0.000 0.468 231 H N -0.788 118.302 119.070 0.034 0.000 2.539 231 H HA 0.397 4.959 4.556 0.010 0.000 0.269 231 H C 1.751 177.114 175.328 0.058 0.000 0.980 231 H CA 1.051 57.145 56.048 0.077 0.000 1.152 231 H CB 0.717 30.521 29.762 0.070 0.000 1.407 231 H HN 0.491 nan 8.280 nan 0.000 0.564 232 I N 0.099 120.743 120.570 0.123 0.000 3.196 232 I HA -0.101 4.075 4.170 0.010 0.000 0.248 232 I C 1.718 177.919 176.117 0.141 0.000 1.105 232 I CA 0.113 61.466 61.300 0.088 0.000 1.482 232 I CB 0.019 38.001 38.000 -0.029 0.000 1.400 232 I HN -0.035 nan 8.210 nan 0.000 0.464 233 N N 1.267 120.074 118.700 0.178 0.000 2.453 233 N HA -0.125 4.622 4.740 0.010 0.000 0.183 233 N C 1.908 177.608 175.510 0.317 0.000 1.041 233 N CA 1.492 54.710 53.050 0.280 0.000 0.900 233 N CB -0.321 38.345 38.487 0.299 0.000 0.961 233 N HN 0.373 nan 8.380 nan 0.000 0.443 234 S N -0.430 115.398 115.700 0.213 0.000 2.440 234 S HA -0.095 4.381 4.470 0.010 0.000 0.238 234 S C 2.111 176.778 174.600 0.113 0.000 1.010 234 S CA 1.150 59.444 58.200 0.157 0.000 0.972 234 S CB -0.905 62.374 63.200 0.131 0.000 0.774 234 S HN 0.341 nan 8.310 nan 0.000 0.501 235 G N 1.852 110.730 108.800 0.129 0.000 2.450 235 G HA2 -0.083 3.883 3.960 0.010 0.000 0.220 235 G HA3 -0.083 3.883 3.960 0.010 0.000 0.220 235 G C 1.323 176.266 174.900 0.072 0.000 1.130 235 G CA 0.928 46.087 45.100 0.097 0.000 0.760 235 G HN 0.605 nan 8.290 nan 0.000 0.557 236 I N 0.696 121.332 120.570 0.109 0.000 2.226 236 I HA -0.123 4.053 4.170 0.010 0.000 0.245 236 I C 2.361 178.420 176.117 -0.096 0.000 1.100 236 I CA 0.610 61.956 61.300 0.077 0.000 1.374 236 I CB -0.066 38.075 38.000 0.235 0.000 1.057 236 I HN 0.076 nan 8.210 nan 0.000 0.413 237 I N 0.420 120.879 120.570 -0.184 0.000 2.406 237 I HA -0.151 4.025 4.170 0.010 0.000 0.249 237 I C 2.100 178.131 176.117 -0.143 0.000 1.122 237 I CA 1.180 62.346 61.300 -0.223 0.000 1.431 237 I CB -1.584 36.282 38.000 -0.223 0.000 1.087 237 I HN 0.264 nan 8.210 nan 0.000 0.424 238 N N 1.513 120.171 118.700 -0.070 0.000 2.166 238 N HA -0.219 4.527 4.740 0.010 0.000 0.186 238 N C 1.830 177.297 175.510 -0.071 0.000 1.019 238 N CA 1.178 54.202 53.050 -0.043 0.000 0.856 238 N CB -0.249 38.254 38.487 0.026 0.000 0.993 238 N HN 0.266 nan 8.380 nan 0.000 0.426 239 K N 1.163 121.506 120.400 -0.094 0.000 2.057 239 K HA 0.069 4.395 4.320 0.010 0.000 0.207 239 K C 1.789 178.284 176.600 -0.175 0.000 1.049 239 K CA 1.262 57.464 56.287 -0.142 0.000 0.931 239 K CB -0.504 31.898 32.500 -0.163 0.000 0.714 239 K HN 0.103 nan 8.250 nan 0.000 0.440 240 A N 0.597 123.268 122.820 -0.249 0.000 1.902 240 A HA -0.066 4.260 4.320 0.010 0.000 0.217 240 A C 2.392 179.773 177.584 -0.338 0.000 1.181 240 A CA 2.060 53.863 52.037 -0.391 0.000 0.623 240 A CB -1.152 17.365 19.000 -0.805 0.000 0.818 240 A HN 0.432 nan 8.150 nan 0.000 0.443 241 A N -1.365 121.265 122.820 -0.317 0.000 1.877 241 A HA -0.146 4.180 4.320 0.010 0.000 0.216 241 A C 2.162 179.554 177.584 -0.321 0.000 1.186 241 A CA 1.758 53.569 52.037 -0.377 0.000 0.620 241 A CB -0.920 17.786 19.000 -0.490 0.000 0.822 241 A HN 0.791 nan 8.150 nan 0.000 0.443 242 Y N 0.478 120.523 120.300 -0.426 0.000 2.128 242 Y HA -0.194 4.364 4.550 0.013 0.000 0.284 242 Y C 1.957 177.499 175.900 -0.596 0.000 1.154 242 Y CA 2.015 59.676 58.100 -0.732 0.000 1.149 242 Y CB -0.317 37.777 38.460 -0.611 0.000 0.976 242 Y HN 0.216 nan 8.280 nan 0.000 0.505 243 L N -0.406 120.576 121.223 -0.402 0.000 2.056 243 L HA -0.221 4.126 4.340 0.010 0.000 0.207 243 L C 2.445 179.105 176.870 -0.350 0.000 1.078 243 L CA 1.373 55.990 54.840 -0.372 0.000 0.749 243 L CB -0.531 41.416 42.059 -0.188 0.000 0.901 243 L HN 0.288 nan 8.230 nan 0.000 0.433 244 I N -1.027 119.376 120.570 -0.279 0.000 2.208 244 I HA -0.333 3.843 4.170 0.010 0.000 0.245 244 I C 2.822 178.801 176.117 -0.230 0.000 1.097 244 I CA 1.493 62.686 61.300 -0.179 0.000 1.363 244 I CB -0.257 37.702 38.000 -0.069 0.000 1.051 244 I HN 0.219 nan 8.210 nan 0.000 0.413 245 S N -0.138 115.358 115.700 -0.341 0.000 2.345 245 S HA -0.146 4.330 4.470 0.010 0.000 0.219 245 S C 1.947 176.305 174.600 -0.404 0.000 1.031 245 S CA 1.162 59.173 58.200 -0.315 0.000 0.984 245 S CB 0.046 63.087 63.200 -0.265 0.000 0.874 245 S HN 0.356 nan 8.310 nan 0.000 0.451 246 Q N 0.233 119.614 119.800 -0.698 0.000 2.396 246 Q HA 0.323 4.670 4.340 0.010 0.000 0.209 246 Q C 1.230 176.948 176.000 -0.470 0.000 0.906 246 Q CA 0.635 56.031 55.803 -0.677 0.000 0.927 246 Q CB 0.027 28.023 28.738 -1.236 0.000 1.069 246 Q HN 0.624 nan 8.270 nan 0.000 0.523 247 G N -0.050 108.496 108.800 -0.424 0.000 2.829 247 G HA2 0.132 4.098 3.960 0.010 0.000 0.628 247 G HA3 0.132 4.098 3.960 0.010 0.000 0.628 247 G C 0.051 174.823 174.900 -0.214 0.000 1.412 247 G CA -0.020 44.928 45.100 -0.253 0.000 0.864 247 G HN 0.729 nan 8.290 nan 0.000 0.544 248 G N -2.394 106.341 108.800 -0.108 0.000 2.356 248 G HA2 0.649 4.615 3.960 0.010 0.000 0.300 248 G HA3 0.649 4.615 3.960 0.010 0.000 0.300 248 G C -0.784 174.115 174.900 -0.002 0.000 1.331 248 G CA 0.544 45.617 45.100 -0.045 0.000 0.905 248 G HN 1.694 nan 8.290 nan 0.000 0.587 249 T N 0.313 114.881 114.554 0.023 0.000 2.786 249 T HA 0.619 4.976 4.350 0.010 0.000 0.283 249 T C -0.990 173.768 174.700 0.097 0.000 0.992 249 T CA -0.222 61.907 62.100 0.049 0.000 0.954 249 T CB 1.259 70.140 68.868 0.022 0.000 0.934 249 T HN 0.821 nan 8.240 nan 0.000 0.440 250 H N 1.911 120.979 119.070 -0.002 0.000 2.744 250 H HA 0.344 4.906 4.556 0.010 0.000 0.339 250 H C -0.768 174.613 175.328 0.087 0.000 1.004 250 H CA -0.976 55.056 56.048 -0.026 0.000 1.257 250 H CB 0.198 29.970 29.762 0.015 0.000 1.552 250 H HN 0.665 nan 8.280 nan 0.000 0.522 251 Y N 3.316 123.454 120.300 -0.270 0.000 3.225 251 Y HA -0.258 4.298 4.550 0.010 0.000 0.211 251 Y C 1.669 177.514 175.900 -0.092 0.000 1.223 251 Y CA 1.828 59.796 58.100 -0.220 0.000 1.284 251 Y CB -1.521 36.748 38.460 -0.318 0.000 1.367 251 Y HN 1.121 nan 8.280 nan 0.000 0.566 252 G N -2.355 106.473 108.800 0.046 0.000 2.176 252 G HA2 -0.246 3.720 3.960 0.010 0.000 0.253 252 G HA3 -0.246 3.720 3.960 0.010 0.000 0.253 252 G C -0.121 174.813 174.900 0.055 0.000 0.979 252 G CA -0.073 45.053 45.100 0.044 0.000 0.641 252 G HN 0.631 nan 8.290 nan 0.000 0.530 253 V N 1.824 121.787 119.914 0.081 0.000 2.370 253 V HA 0.637 4.763 4.120 0.010 0.000 0.283 253 V C 0.457 176.595 176.094 0.072 0.000 1.023 253 V CA -0.221 62.128 62.300 0.082 0.000 0.857 253 V CB 1.644 33.533 31.823 0.110 0.000 0.985 253 V HN 0.320 nan 8.190 nan 0.000 0.443 254 S N 3.893 119.619 115.700 0.044 0.000 2.554 254 S HA 0.665 5.141 4.470 0.010 0.000 0.278 254 S C -0.298 174.311 174.600 0.015 0.000 1.242 254 S CA -0.522 57.693 58.200 0.025 0.000 1.051 254 S CB 1.684 64.890 63.200 0.010 0.000 0.986 254 S HN 0.475 nan 8.310 nan 0.000 0.502 255 V N 3.325 123.235 119.914 -0.006 0.000 2.487 255 V HA 0.356 4.482 4.120 0.010 0.000 0.298 255 V C -0.293 175.767 176.094 -0.056 0.000 1.028 255 V CA -0.827 61.456 62.300 -0.029 0.000 0.860 255 V CB 1.810 33.604 31.823 -0.049 0.000 0.991 255 V HN 0.669 nan 8.190 nan 0.000 0.427 256 V N 4.139 124.021 119.914 -0.053 0.000 2.432 256 V HA 0.458 4.585 4.120 0.010 0.000 0.271 256 V C 1.128 177.165 176.094 -0.097 0.000 1.046 256 V CA -0.008 62.251 62.300 -0.068 0.000 0.945 256 V CB 1.158 32.950 31.823 -0.051 0.000 0.992 256 V HN 1.001 nan 8.190 nan 0.000 0.471 257 G N 4.016 112.740 108.800 -0.126 0.000 2.483 257 G HA2 0.427 4.393 3.960 0.010 0.000 0.248 257 G HA3 0.427 4.393 3.960 0.010 0.000 0.248 257 G C 0.560 175.381 174.900 -0.132 0.000 1.248 257 G CA -0.270 44.731 45.100 -0.164 0.000 0.838 257 G HN 0.993 nan 8.290 nan 0.000 0.566 258 I N -0.843 119.646 120.570 -0.135 0.000 4.240 258 I HA 0.552 4.729 4.170 0.010 0.000 0.331 258 I C 0.748 176.801 176.117 -0.107 0.000 1.381 258 I CA 0.073 61.299 61.300 -0.123 0.000 1.136 258 I CB 0.027 37.943 38.000 -0.140 0.000 1.137 258 I HN 0.985 nan 8.210 nan 0.000 0.411 259 G N 1.994 110.727 108.800 -0.111 0.000 2.699 259 G HA2 -0.180 3.786 3.960 0.010 0.000 0.686 259 G HA3 -0.180 3.786 3.960 0.010 0.000 0.686 259 G C 0.085 174.955 174.900 -0.050 0.000 1.301 259 G CA -0.227 44.822 45.100 -0.085 0.000 0.816 259 G HN 0.295 nan 8.290 nan 0.000 0.595 260 R N -0.139 120.334 120.500 -0.045 0.000 2.092 260 R HA -0.044 4.303 4.340 0.010 0.000 0.231 260 R C 1.978 178.295 176.300 0.029 0.000 1.119 260 R CA 1.778 57.864 56.100 -0.023 0.000 0.970 260 R CB -0.182 30.024 30.300 -0.157 0.000 0.864 260 R HN 0.610 nan 8.270 nan 0.000 0.440 261 D N 0.613 121.034 120.400 0.035 0.000 2.117 261 D HA -0.120 4.526 4.640 0.010 0.000 0.198 261 D C 1.669 178.050 176.300 0.136 0.000 0.982 261 D CA 1.281 55.331 54.000 0.083 0.000 0.828 261 D CB -0.033 40.802 40.800 0.057 0.000 0.967 261 D HN 0.166 nan 8.370 nan 0.000 0.464 262 K N 0.118 120.578 120.400 0.101 0.000 2.097 262 K HA -0.081 4.245 4.320 0.010 0.000 0.205 262 K C 2.074 178.791 176.600 0.195 0.000 1.050 262 K CA 0.254 56.629 56.287 0.147 0.000 0.938 262 K CB -0.164 32.319 32.500 -0.029 0.000 0.718 262 K HN 0.030 nan 8.250 nan 0.000 0.442 263 L N 1.057 122.357 121.223 0.128 0.000 2.012 263 L HA -0.133 4.213 4.340 0.010 0.000 0.210 263 L C 2.133 179.152 176.870 0.249 0.000 1.073 263 L CA 2.235 57.163 54.840 0.146 0.000 0.748 263 L CB -1.043 41.022 42.059 0.009 0.000 0.891 263 L HN 0.187 nan 8.230 nan 0.000 0.431 264 G N -0.862 108.086 108.800 0.246 0.000 2.440 264 G HA2 -0.273 3.694 3.960 0.010 0.000 0.218 264 G HA3 -0.273 3.694 3.960 0.010 0.000 0.218 264 G C 1.671 176.942 174.900 0.620 0.000 1.154 264 G CA 0.968 46.340 45.100 0.454 0.000 0.767 264 G HN 0.457 nan 8.290 nan 0.000 0.552 265 K N -0.165 120.526 120.400 0.485 0.000 2.057 265 K HA 0.079 4.405 4.320 0.010 0.000 0.206 265 K C 2.444 179.303 176.600 0.432 0.000 1.050 265 K CA 0.843 57.403 56.287 0.456 0.000 0.935 265 K CB -0.203 32.504 32.500 0.345 0.000 0.715 265 K HN 0.326 nan 8.250 nan 0.000 0.439 266 I N -0.015 120.817 120.570 0.436 0.000 2.202 266 I HA -0.248 3.928 4.170 0.010 0.000 0.242 266 I C 1.904 178.234 176.117 0.355 0.000 1.091 266 I CA 1.309 62.836 61.300 0.378 0.000 1.368 266 I CB -0.174 38.062 38.000 0.393 0.000 1.058 266 I HN 0.021 nan 8.210 nan 0.000 0.410 267 F N -0.458 119.657 119.950 0.274 0.000 2.325 267 F HA -0.174 4.358 4.527 0.008 0.000 0.299 267 F C 2.368 178.406 175.800 0.396 0.000 1.090 267 F CA 1.034 59.205 58.000 0.285 0.000 1.392 267 F CB -0.740 38.365 39.000 0.174 0.000 1.053 267 F HN 0.022 nan 8.300 nan 0.000 0.521 268 Y N 0.831 121.437 120.300 0.510 0.000 2.145 268 Y HA -0.225 4.331 4.550 0.011 0.000 0.286 268 Y C 2.757 178.706 175.900 0.082 0.000 1.145 268 Y CA 1.868 60.058 58.100 0.150 0.000 1.148 268 Y CB -0.383 37.914 38.460 -0.270 0.000 0.981 268 Y HN -0.089 nan 8.280 nan 0.000 0.507 269 R N 0.051 120.646 120.500 0.158 0.000 2.081 269 R HA -0.151 4.196 4.340 0.010 0.000 0.235 269 R C 2.357 178.672 176.300 0.026 0.000 1.131 269 R CA 1.252 57.385 56.100 0.054 0.000 0.960 269 R CB -0.532 29.863 30.300 0.158 0.000 0.856 269 R HN 0.436 nan 8.270 nan 0.000 0.436 270 A N 1.034 123.901 122.820 0.078 0.000 1.902 270 A HA -0.177 4.149 4.320 0.010 0.000 0.217 270 A C 2.031 179.617 177.584 0.004 0.000 1.181 270 A CA 1.305 53.385 52.037 0.073 0.000 0.623 270 A CB -0.634 18.298 19.000 -0.115 0.000 0.818 270 A HN 0.389 nan 8.150 nan 0.000 0.443 271 L N 0.371 121.571 121.223 -0.038 0.000 2.083 271 L HA -0.124 4.222 4.340 0.010 0.000 0.209 271 L C 2.517 179.279 176.870 -0.180 0.000 1.083 271 L CA 2.894 57.692 54.840 -0.070 0.000 0.752 271 L CB -0.589 41.444 42.059 -0.043 0.000 0.899 271 L HN 0.560 nan 8.230 nan 0.000 0.433 272 T N -5.092 109.268 114.554 -0.323 0.000 3.037 272 T HA 0.060 4.416 4.350 0.010 0.000 0.251 272 T C 1.537 176.075 174.700 -0.270 0.000 1.079 272 T CA 0.467 62.361 62.100 -0.343 0.000 1.067 272 T CB 0.091 68.632 68.868 -0.545 0.000 0.948 272 T HN 0.484 nan 8.240 nan 0.000 0.496 273 Q N -1.439 118.177 119.800 -0.306 0.000 2.245 273 Q HA 0.285 4.631 4.340 0.010 0.000 0.250 273 Q C 0.470 176.093 176.000 -0.628 0.000 0.830 273 Q CA 0.123 55.628 55.803 -0.497 0.000 0.950 273 Q CB 0.762 29.082 28.738 -0.696 0.000 1.124 273 Q HN 0.555 nan 8.270 nan 0.000 0.502 274 Y N -0.459 119.794 120.300 -0.079 0.000 2.652 274 Y HA 0.254 4.809 4.550 0.009 0.000 0.274 274 Y C 0.684 176.548 175.900 -0.060 0.000 1.148 274 Y CA -0.329 57.730 58.100 -0.069 0.000 1.219 274 Y CB 0.772 39.183 38.460 -0.081 0.000 1.337 274 Y HN -0.112 nan 8.280 nan 0.000 0.490 275 L N 1.401 122.670 121.223 0.078 0.000 2.452 275 L HA 0.312 4.658 4.340 0.010 0.000 0.267 275 L C 0.679 177.564 176.870 0.025 0.000 1.188 275 L CA 0.078 54.946 54.840 0.046 0.000 0.821 275 L CB 0.728 42.810 42.059 0.039 0.000 1.102 275 L HN 0.189 nan 8.230 nan 0.000 0.470 276 T N -1.990 112.583 114.554 0.032 0.000 2.888 276 T HA 0.428 4.784 4.350 0.010 0.000 0.288 276 T C -2.297 172.423 174.700 0.033 0.000 1.063 276 T CA -1.829 60.285 62.100 0.023 0.000 1.010 276 T CB 1.874 70.753 68.868 0.020 0.000 1.214 276 T HN 0.221 nan 8.240 nan 0.000 0.533 277 P HA -0.001 nan 4.420 nan 0.000 0.219 277 P C 1.169 178.497 177.300 0.047 0.000 1.146 277 P CA 1.245 64.368 63.100 0.038 0.000 0.808 277 P CB -0.131 31.585 31.700 0.026 0.000 0.779 278 T N -5.916 108.661 114.554 0.038 0.000 3.176 278 T HA 0.237 4.593 4.350 0.010 0.000 0.263 278 T C 0.551 175.278 174.700 0.044 0.000 1.021 278 T CA -0.374 61.749 62.100 0.038 0.000 0.905 278 T CB -0.704 68.178 68.868 0.024 0.000 1.057 278 T HN -0.190 nan 8.240 nan 0.000 0.558 279 S N 4.114 119.847 115.700 0.055 0.000 2.563 279 S HA 0.222 4.698 4.470 0.010 0.000 0.294 279 S C 0.653 175.311 174.600 0.097 0.000 1.279 279 S CA -0.468 57.771 58.200 0.064 0.000 1.069 279 S CB 0.031 63.273 63.200 0.069 0.000 0.828 279 S HN 0.869 nan 8.310 nan 0.000 0.497 280 N N 1.362 120.115 118.700 0.089 0.000 2.604 280 N HA 0.370 5.116 4.740 0.010 0.000 0.297 280 N C 0.401 176.067 175.510 0.259 0.000 1.266 280 N CA -0.868 52.257 53.050 0.125 0.000 0.961 280 N CB -0.178 38.332 38.487 0.038 0.000 1.166 280 N HN 0.274 nan 8.380 nan 0.000 0.601 281 F N -0.259 119.717 119.950 0.044 0.000 2.134 281 F HA -0.027 4.506 4.527 0.012 0.000 0.299 281 F C 2.377 178.126 175.800 -0.085 0.000 1.097 281 F CA 0.771 58.794 58.000 0.038 0.000 1.264 281 F CB -1.269 37.774 39.000 0.073 0.000 1.001 281 F HN 0.420 nan 8.300 nan 0.000 0.479 282 S N -0.503 115.232 115.700 0.060 0.000 2.382 282 S HA -0.201 4.275 4.470 0.010 0.000 0.228 282 S C 1.903 176.432 174.600 -0.119 0.000 1.027 282 S CA 0.994 59.143 58.200 -0.086 0.000 0.991 282 S CB -0.338 62.805 63.200 -0.096 0.000 0.823 282 S HN 0.467 nan 8.310 nan 0.000 0.469 283 Q N 0.216 119.984 119.800 -0.054 0.000 2.167 283 Q HA -0.012 4.334 4.340 0.010 0.000 0.202 283 Q C 2.202 178.131 176.000 -0.118 0.000 0.970 283 Q CA 0.837 56.596 55.803 -0.074 0.000 0.855 283 Q CB -0.261 28.465 28.738 -0.019 0.000 0.911 283 Q HN 0.399 nan 8.270 nan 0.000 0.438 284 L N 0.912 122.081 121.223 -0.090 0.000 2.056 284 L HA -0.173 4.173 4.340 0.010 0.000 0.207 284 L C 2.332 178.938 176.870 -0.439 0.000 1.078 284 L CA 1.768 56.512 54.840 -0.159 0.000 0.749 284 L CB -0.412 41.636 42.059 -0.019 0.000 0.901 284 L HN 0.038 nan 8.230 nan 0.000 0.433 285 R N -0.314 119.767 120.500 -0.698 0.000 2.096 285 R HA -0.209 4.137 4.340 0.010 0.000 0.240 285 R C 2.135 178.074 176.300 -0.601 0.000 1.139 285 R CA 1.702 57.117 56.100 -1.143 0.000 0.952 285 R CB -0.503 29.235 30.300 -0.936 0.000 0.854 285 R HN 0.537 nan 8.270 nan 0.000 0.436 286 A N 0.589 123.178 122.820 -0.385 0.000 1.902 286 A HA -0.081 4.245 4.320 0.010 0.000 0.217 286 A C 2.370 179.756 177.584 -0.330 0.000 1.181 286 A CA 1.647 53.508 52.037 -0.293 0.000 0.623 286 A CB -0.756 18.116 19.000 -0.213 0.000 0.818 286 A HN 0.569 nan 8.150 nan 0.000 0.443 287 A N -0.186 122.446 122.820 -0.313 0.000 1.902 287 A HA 0.167 4.493 4.320 0.010 0.000 0.217 287 A C 2.484 179.871 177.584 -0.327 0.000 1.181 287 A CA 2.072 53.915 52.037 -0.323 0.000 0.623 287 A CB -0.930 17.985 19.000 -0.142 0.000 0.818 287 A HN 1.016 nan 8.150 nan 0.000 0.443 288 A N -0.640 121.977 122.820 -0.338 0.000 1.898 288 A HA 0.053 4.379 4.320 0.010 0.000 0.216 288 A C 2.212 179.700 177.584 -0.160 0.000 1.181 288 A CA 1.623 53.493 52.037 -0.278 0.000 0.620 288 A CB -0.881 17.937 19.000 -0.303 0.000 0.819 288 A HN 0.364 nan 8.150 nan 0.000 0.442 289 V N -0.028 119.765 119.914 -0.202 0.000 2.343 289 V HA -0.287 3.839 4.120 0.010 0.000 0.247 289 V C 2.761 178.766 176.094 -0.147 0.000 1.051 289 V CA 2.402 64.624 62.300 -0.131 0.000 1.036 289 V CB -0.728 31.006 31.823 -0.149 0.000 0.654 289 V HN 0.710 nan 8.190 nan 0.000 0.451 290 Q N 0.303 119.935 119.800 -0.279 0.000 2.119 290 Q HA -0.139 4.207 4.340 0.010 0.000 0.201 290 Q C 2.314 178.183 176.000 -0.219 0.000 0.972 290 Q CA 2.157 57.755 55.803 -0.341 0.000 0.847 290 Q CB -0.410 27.907 28.738 -0.703 0.000 0.903 290 Q HN 0.617 nan 8.270 nan 0.000 0.433 291 S N 0.111 115.708 115.700 -0.171 0.000 2.368 291 S HA -0.132 4.344 4.470 0.010 0.000 0.225 291 S C 1.926 176.566 174.600 0.067 0.000 1.030 291 S CA 1.055 59.292 58.200 0.062 0.000 0.999 291 S CB -0.601 62.667 63.200 0.113 0.000 0.844 291 S HN 0.602 nan 8.310 nan 0.000 0.459 292 A N 1.112 123.985 122.820 0.087 0.000 1.969 292 A HA -0.076 4.250 4.320 0.010 0.000 0.218 292 A C 2.273 179.949 177.584 0.153 0.000 1.169 292 A CA 1.830 53.998 52.037 0.218 0.000 0.635 292 A CB -1.080 18.052 19.000 0.221 0.000 0.810 292 A HN 0.471 nan 8.150 nan 0.000 0.445 293 T N 0.306 114.891 114.554 0.051 0.000 2.737 293 T HA -0.105 4.251 4.350 0.010 0.000 0.265 293 T C 1.471 176.174 174.700 0.005 0.000 1.038 293 T CA 1.436 63.553 62.100 0.029 0.000 1.144 293 T CB -0.388 68.472 68.868 -0.015 0.000 0.866 293 T HN 0.468 nan 8.240 nan 0.000 0.434 294 D N 1.203 121.601 120.400 -0.003 0.000 2.149 294 D HA -0.035 4.611 4.640 0.010 0.000 0.198 294 D C 2.042 178.282 176.300 -0.099 0.000 0.990 294 D CA 0.882 54.875 54.000 -0.012 0.000 0.839 294 D CB -0.295 40.533 40.800 0.047 0.000 0.948 294 D HN 0.328 nan 8.370 nan 0.000 0.460 295 L N -1.314 119.775 121.223 -0.223 0.000 2.162 295 L HA -0.082 4.264 4.340 0.010 0.000 0.205 295 L C 1.541 177.978 176.870 -0.722 0.000 1.086 295 L CA 0.834 55.317 54.840 -0.595 0.000 0.778 295 L CB -0.026 41.426 42.059 -1.011 0.000 0.928 295 L HN 0.042 nan 8.230 nan 0.000 0.446 296 Y N -1.027 119.296 120.300 0.039 0.000 2.423 296 Y HA 0.498 5.050 4.550 0.002 0.000 0.257 296 Y C 0.963 176.875 175.900 0.021 0.000 1.087 296 Y CA -0.082 58.036 58.100 0.030 0.000 1.258 296 Y CB 0.632 39.111 38.460 0.032 0.000 1.237 296 Y HN 0.036 nan 8.280 nan 0.000 0.517 297 G N 0.327 109.194 108.800 0.110 0.000 2.674 297 G HA2 -0.121 3.845 3.960 0.010 0.000 0.686 297 G HA3 -0.121 3.845 3.960 0.010 0.000 0.686 297 G C 0.639 175.578 174.900 0.066 0.000 1.195 297 G CA -0.195 44.946 45.100 0.069 0.000 0.776 297 G HN 0.363 nan 8.290 nan 0.000 0.654 298 S N -0.857 114.865 115.700 0.036 0.000 2.419 298 S HA -0.101 4.375 4.470 0.010 0.000 0.233 298 S C 2.149 176.766 174.600 0.028 0.000 1.016 298 S CA 2.598 60.813 58.200 0.025 0.000 0.974 298 S CB -0.333 62.873 63.200 0.009 0.000 0.786 298 S HN 2.255 nan 8.310 nan 0.000 0.492 299 T N 0.419 114.991 114.554 0.030 0.000 3.163 299 T HA 0.321 4.678 4.350 0.010 0.000 0.252 299 T C 0.646 175.364 174.700 0.030 0.000 1.056 299 T CA 0.059 62.174 62.100 0.025 0.000 0.947 299 T CB -0.424 68.455 68.868 0.019 0.000 1.016 299 T HN 0.515 nan 8.240 nan 0.000 0.554 300 S N 0.576 116.304 115.700 0.047 0.000 2.603 300 S HA 0.231 4.707 4.470 0.010 0.000 0.268 300 S C 1.273 175.883 174.600 0.018 0.000 1.317 300 S CA -0.581 57.648 58.200 0.048 0.000 1.012 300 S CB 1.509 64.772 63.200 0.106 0.000 0.926 300 S HN 0.219 nan 8.310 nan 0.000 0.539 301 Q N 0.887 120.681 119.800 -0.011 0.000 2.135 301 Q HA -0.156 4.190 4.340 0.010 0.000 0.204 301 Q C 1.610 177.583 176.000 -0.045 0.000 0.981 301 Q CA 2.194 57.978 55.803 -0.032 0.000 0.856 301 Q CB -0.578 28.129 28.738 -0.052 0.000 0.902 301 Q HN 0.885 nan 8.270 nan 0.000 0.425 302 E N -0.885 119.265 120.200 -0.085 0.000 2.058 302 E HA -0.140 4.216 4.350 0.010 0.000 0.194 302 E C 1.979 178.589 176.600 0.017 0.000 0.997 302 E CA 1.493 57.831 56.400 -0.102 0.000 0.801 302 E CB -0.307 29.210 29.700 -0.305 0.000 0.746 302 E HN 0.192 nan 8.360 nan 0.000 0.450 303 V N 0.872 120.819 119.914 0.055 0.000 2.343 303 V HA -0.283 3.843 4.120 0.010 0.000 0.247 303 V C 2.197 178.316 176.094 0.042 0.000 1.051 303 V CA 1.834 64.170 62.300 0.061 0.000 1.036 303 V CB -0.808 31.047 31.823 0.055 0.000 0.654 303 V HN 0.377 nan 8.190 nan 0.000 0.451 304 A N -0.599 122.237 122.820 0.026 0.000 1.902 304 A HA -0.212 4.115 4.320 0.010 0.000 0.217 304 A C 2.472 180.072 177.584 0.028 0.000 1.181 304 A CA 2.329 54.379 52.037 0.022 0.000 0.623 304 A CB -0.639 18.367 19.000 0.010 0.000 0.818 304 A HN 0.516 nan 8.150 nan 0.000 0.443 305 S N -0.574 115.136 115.700 0.016 0.000 2.387 305 S HA -0.081 4.395 4.470 0.010 0.000 0.226 305 S C 1.870 176.503 174.600 0.055 0.000 1.026 305 S CA 1.160 59.367 58.200 0.013 0.000 0.972 305 S CB -0.353 62.833 63.200 -0.024 0.000 0.814 305 S HN 0.343 nan 8.310 nan 0.000 0.477 306 V N 2.226 122.199 119.914 0.099 0.000 2.287 306 V HA -0.239 3.887 4.120 0.010 0.000 0.248 306 V C 2.283 178.534 176.094 0.263 0.000 1.053 306 V CA 1.710 64.135 62.300 0.208 0.000 1.027 306 V CB -0.561 31.384 31.823 0.204 0.000 0.646 306 V HN 0.444 nan 8.190 nan 0.000 0.447 307 K N -0.400 120.091 120.400 0.152 0.000 2.026 307 K HA -0.234 4.092 4.320 0.010 0.000 0.208 307 K C 2.307 178.988 176.600 0.135 0.000 1.048 307 K CA 1.743 58.108 56.287 0.129 0.000 0.929 307 K CB -0.262 32.273 32.500 0.058 0.000 0.713 307 K HN 0.530 nan 8.250 nan 0.000 0.439 308 Q N 0.218 120.073 119.800 0.091 0.000 2.061 308 Q HA -0.167 4.179 4.340 0.010 0.000 0.204 308 Q C 2.207 178.252 176.000 0.075 0.000 0.984 308 Q CA 1.692 57.537 55.803 0.070 0.000 0.846 308 Q CB -0.231 28.530 28.738 0.038 0.000 0.902 308 Q HN 0.364 nan 8.270 nan 0.000 0.421 309 A N 0.201 123.053 122.820 0.053 0.000 1.877 309 A HA -0.167 4.159 4.320 0.010 0.000 0.216 309 A C 1.789 179.329 177.584 -0.074 0.000 1.186 309 A CA 1.255 53.266 52.037 -0.043 0.000 0.620 309 A CB -0.765 18.157 19.000 -0.129 0.000 0.822 309 A HN 0.330 nan 8.150 nan 0.000 0.443 310 F N 0.484 120.450 119.950 0.026 0.000 2.186 310 F HA -0.117 4.415 4.527 0.009 0.000 0.299 310 F C 2.073 177.875 175.800 0.003 0.000 1.090 310 F CA 1.455 59.457 58.000 0.003 0.000 1.307 310 F CB -0.254 38.734 39.000 -0.021 0.000 1.019 310 F HN 0.186 nan 8.300 nan 0.000 0.489 311 D N 0.248 120.754 120.400 0.176 0.000 2.123 311 D HA -0.185 4.462 4.640 0.010 0.000 0.196 311 D C 2.350 178.726 176.300 0.126 0.000 0.992 311 D CA 1.487 55.557 54.000 0.117 0.000 0.833 311 D CB -0.631 40.227 40.800 0.097 0.000 0.954 311 D HN 0.232 nan 8.370 nan 0.000 0.455 312 A N 0.500 123.405 122.820 0.142 0.000 2.019 312 A HA -0.119 4.207 4.320 0.010 0.000 0.219 312 A C 2.150 179.921 177.584 0.312 0.000 1.164 312 A CA 1.665 53.838 52.037 0.227 0.000 0.644 312 A CB -0.421 18.730 19.000 0.250 0.000 0.805 312 A HN 0.260 nan 8.150 nan 0.000 0.449 313 V N -4.071 115.942 119.914 0.166 0.000 3.514 313 V HA 0.551 4.677 4.120 0.010 0.000 0.301 313 V C 1.175 177.061 176.094 -0.348 0.000 1.346 313 V CA 0.514 62.854 62.300 0.067 0.000 1.156 313 V CB -0.873 30.984 31.823 0.057 0.000 1.029 313 V HN 1.443 nan 8.190 nan 0.000 0.428 314 G N 0.175 108.804 108.800 -0.285 0.000 2.147 314 G HA2 -0.200 3.766 3.960 0.010 0.000 0.244 314 G HA3 -0.200 3.766 3.960 0.010 0.000 0.244 314 G C -0.009 174.798 174.900 -0.156 0.000 1.005 314 G CA 0.144 45.045 45.100 -0.332 0.000 0.713 314 G HN 0.910 nan 8.290 nan 0.000 0.515 315 V N 1.630 121.507 119.914 -0.061 0.000 2.333 315 V HA 0.478 4.604 4.120 0.010 0.000 0.274 315 V C 0.574 176.637 176.094 -0.051 0.000 1.028 315 V CA -0.642 61.602 62.300 -0.094 0.000 0.851 315 V CB 1.457 33.367 31.823 0.145 0.000 1.000 315 V HN 0.249 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.325 120.400 -0.124 0.000 2.780 316 K HA 0.000 4.326 4.320 0.010 0.000 0.191 316 K CA 0.000 56.237 56.287 -0.084 0.000 0.838 316 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543