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 2pig_1_A DATA FIRST_RESID 3 DATA SEQUENCE KYRLSEGPRA FTYQVDGEKK SVLLRQVIAV TDFNDVKAGT SGGWVDADNV DATA SEQUENCE LSQQGDCWIY DENAXAFAGT EITGNARITQ PCTLYNNVRI GDNVWIDRAD DATA SEQUENCE ISDGARISDN VTIQSSSVRE ECAIYGDARV LNQSEILAXX XXXXXXAQIL DATA SEQUENCE QIYDRATVNH SRIVHQVQLY GNATITHAFI EHRAEVFDFA LIEGDKDNNV DATA SEQUENCE WICDCAKVYG HARVIAGTEE DAIPTLRYSS QVAEHALIEG NCVLKHHVLV DATA SEQUENCE GGHAEVRGGP ILLDDRVLIE GHACIQGEIL IERQVEISGR AAVIAFDDNT DATA SEQUENCE IHLRGPKVIN GEDRITRT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.610 176.600 0.016 0.000 0.988 3 K CA 0.000 56.189 56.287 -0.163 0.000 0.838 3 K CB 0.000 32.350 32.500 -0.251 0.000 1.064 4 Y N 0.962 121.271 120.300 0.014 0.000 2.655 4 Y HA 0.645 5.195 4.550 -0.000 0.000 0.336 4 Y C -1.416 174.519 175.900 0.059 0.000 1.154 4 Y CA -1.169 56.996 58.100 0.108 0.000 1.055 4 Y CB 0.807 39.457 38.460 0.316 0.000 1.295 4 Y HN 0.139 nan 8.280 nan 0.000 0.465 5 R N 1.902 122.553 120.500 0.252 0.000 2.837 5 R HA 0.769 5.109 4.340 -0.000 0.000 0.271 5 R C -1.888 174.548 176.300 0.226 0.000 0.993 5 R CA -0.973 55.203 56.100 0.126 0.000 0.931 5 R CB 1.986 32.317 30.300 0.052 0.000 1.206 5 R HN 0.832 nan 8.270 nan 0.000 0.474 6 L N 1.841 123.150 121.223 0.143 0.000 2.375 6 L HA 0.302 4.642 4.340 -0.000 0.000 0.271 6 L C 0.491 177.381 176.870 0.034 0.000 1.107 6 L CA -0.838 54.053 54.840 0.086 0.000 0.806 6 L CB 1.802 43.911 42.059 0.084 0.000 1.146 6 L HN 0.903 nan 8.230 nan 0.000 0.447 7 S N 0.127 115.816 115.700 -0.018 0.000 2.549 7 S HA 0.061 4.531 4.470 -0.000 0.000 0.279 7 S C 0.917 175.539 174.600 0.037 0.000 1.321 7 S CA -0.579 57.616 58.200 -0.008 0.000 1.054 7 S CB 0.980 64.143 63.200 -0.062 0.000 0.899 7 S HN 0.765 nan 8.310 nan 0.000 0.497 8 E N 2.977 123.203 120.200 0.042 0.000 2.153 8 E HA -0.035 4.315 4.350 -0.000 0.000 0.194 8 E C 0.930 177.572 176.600 0.070 0.000 0.988 8 E CA 0.823 57.253 56.400 0.050 0.000 0.811 8 E CB -0.615 29.109 29.700 0.040 0.000 0.746 8 E HN 0.718 nan 8.360 nan 0.000 0.466 9 G N 3.772 112.624 108.800 0.088 0.000 2.457 9 G HA2 0.274 4.234 3.960 -0.000 0.000 0.316 9 G HA3 0.274 4.234 3.960 -0.000 0.000 0.316 9 G C -2.235 172.774 174.900 0.182 0.000 1.030 9 G CA -1.174 43.993 45.100 0.113 0.000 1.073 9 G HN 0.094 nan 8.290 nan 0.000 0.430 10 P HA 0.229 nan 4.420 nan 0.000 0.276 10 P C -0.338 177.072 177.300 0.184 0.000 1.230 10 P CA -0.348 62.880 63.100 0.213 0.000 0.776 10 P CB 1.851 33.632 31.700 0.135 0.000 0.888 11 R N 2.088 122.726 120.500 0.231 0.000 2.873 11 R HA 0.711 5.051 4.340 -0.000 0.000 0.264 11 R C -1.023 175.248 176.300 -0.048 0.000 1.026 11 R CA -0.900 55.196 56.100 -0.007 0.000 1.002 11 R CB 1.689 31.840 30.300 -0.247 0.000 1.174 11 R HN 0.517 nan 8.270 nan 0.000 0.488 12 A N 2.880 125.558 122.820 -0.236 0.000 2.276 12 A HA 0.602 4.922 4.320 -0.000 0.000 0.316 12 A C -1.337 176.010 177.584 -0.394 0.000 1.229 12 A CA -0.447 51.482 52.037 -0.179 0.000 0.851 12 A CB 0.293 19.204 19.000 -0.148 0.000 1.165 12 A HN 0.507 nan 8.150 nan 0.000 0.513 13 F N 0.555 120.341 119.950 -0.273 0.000 2.556 13 F HA 0.687 5.214 4.527 -0.000 0.000 0.327 13 F C 0.923 176.634 175.800 -0.148 0.000 1.059 13 F CA -0.230 57.611 58.000 -0.264 0.000 0.953 13 F CB 2.548 41.332 39.000 -0.360 0.000 1.227 13 F HN 0.601 nan 8.300 nan 0.000 0.478 14 T N -0.677 113.927 114.554 0.083 0.000 2.887 14 T HA 0.777 5.127 4.350 -0.000 0.000 0.288 14 T C -1.410 173.399 174.700 0.180 0.000 1.021 14 T CA -0.670 61.473 62.100 0.071 0.000 1.000 14 T CB 1.749 70.597 68.868 -0.034 0.000 1.034 14 T HN 0.576 nan 8.240 nan 0.000 0.467 15 Y N -0.747 119.518 120.300 -0.058 0.000 2.544 15 Y HA 0.623 5.173 4.550 -0.000 0.000 0.342 15 Y C -0.712 175.167 175.900 -0.034 0.000 1.062 15 Y CA -1.477 56.598 58.100 -0.042 0.000 1.023 15 Y CB 1.502 39.917 38.460 -0.075 0.000 1.308 15 Y HN 0.862 nan 8.280 nan 0.000 0.457 16 Q N 2.130 121.947 119.800 0.029 0.000 2.279 16 Q HA 0.661 5.001 4.340 -0.000 0.000 0.256 16 Q C -1.710 174.311 176.000 0.034 0.000 0.937 16 Q CA -0.692 55.093 55.803 -0.029 0.000 0.933 16 Q CB 1.231 29.983 28.738 0.024 0.000 1.189 16 Q HN 0.757 nan 8.270 nan 0.000 0.417 17 V N 5.223 125.113 119.914 -0.040 0.000 2.385 17 V HA 0.156 4.276 4.120 -0.000 0.000 0.277 17 V C -0.948 175.163 176.094 0.028 0.000 1.012 17 V CA -0.683 61.653 62.300 0.059 0.000 0.832 17 V CB 1.360 33.220 31.823 0.062 0.000 1.028 17 V HN 1.010 nan 8.190 nan 0.000 0.436 18 D N 4.295 124.720 120.400 0.042 0.000 2.828 18 D HA -0.174 4.466 4.640 -0.000 0.000 0.241 18 D C 1.384 177.684 176.300 -0.000 0.000 1.142 18 D CA 1.528 55.540 54.000 0.020 0.000 0.755 18 D CB -0.745 40.068 40.800 0.021 0.000 1.014 18 D HN 1.296 nan 8.370 nan 0.000 0.420 19 G N 0.434 109.233 108.800 -0.003 0.000 2.228 19 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.270 19 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.270 19 G C 0.365 175.246 174.900 -0.032 0.000 0.976 19 G CA 1.196 46.288 45.100 -0.014 0.000 0.636 19 G HN 0.563 nan 8.290 nan 0.000 0.542 20 E N -0.234 119.939 120.200 -0.046 0.000 2.314 20 E HA 0.567 4.916 4.350 -0.000 0.000 0.262 20 E C 0.001 176.527 176.600 -0.124 0.000 1.093 20 E CA -0.579 55.775 56.400 -0.077 0.000 0.908 20 E CB 0.723 30.374 29.700 -0.082 0.000 1.091 20 E HN 0.089 nan 8.360 nan 0.000 0.425 21 K N 1.906 122.222 120.400 -0.140 0.000 2.339 21 K HA 0.199 4.519 4.320 -0.000 0.000 0.264 21 K C -1.084 175.364 176.600 -0.254 0.000 0.986 21 K CA -0.440 55.743 56.287 -0.174 0.000 0.866 21 K CB 0.602 33.035 32.500 -0.112 0.000 1.103 21 K HN 0.146 nan 8.250 nan 0.000 0.441 22 K N 1.496 121.628 120.400 -0.448 0.000 2.221 22 K HA 0.490 4.810 4.320 -0.000 0.000 0.243 22 K C -0.898 175.514 176.600 -0.313 0.000 0.968 22 K CA -0.838 55.110 56.287 -0.565 0.000 0.846 22 K CB 2.022 33.670 32.500 -1.419 0.000 1.141 22 K HN 0.562 nan 8.250 nan 0.000 0.434 23 S N 0.533 116.168 115.700 -0.108 0.000 2.541 23 S HA 0.600 5.070 4.470 -0.000 0.000 0.280 23 S C -1.714 172.916 174.600 0.051 0.000 1.112 23 S CA -0.672 57.526 58.200 -0.004 0.000 0.925 23 S CB 1.367 64.539 63.200 -0.046 0.000 1.067 23 S HN 0.344 nan 8.310 nan 0.000 0.479 24 V N 5.417 125.325 119.914 -0.010 0.000 3.012 24 V HA 0.588 4.707 4.120 -0.000 0.000 0.307 24 V C -1.615 174.427 176.094 -0.086 0.000 1.166 24 V CA -0.869 61.371 62.300 -0.100 0.000 0.974 24 V CB 2.130 33.709 31.823 -0.406 0.000 1.040 24 V HN 0.942 nan 8.190 nan 0.000 0.428 25 L N 6.308 127.503 121.223 -0.045 0.000 2.265 25 L HA 0.570 4.910 4.340 -0.000 0.000 0.288 25 L C -0.769 176.117 176.870 0.028 0.000 1.058 25 L CA -0.231 54.618 54.840 0.015 0.000 0.809 25 L CB 1.076 43.154 42.059 0.031 0.000 1.179 25 L HN 0.470 nan 8.230 nan 0.000 0.429 26 L N 3.953 125.242 121.223 0.111 0.000 2.370 26 L HA 0.616 4.955 4.340 -0.000 0.000 0.266 26 L C -0.343 176.786 176.870 0.430 0.000 1.002 26 L CA -0.842 54.093 54.840 0.158 0.000 0.818 26 L CB 2.329 44.373 42.059 -0.026 0.000 1.325 26 L HN 0.544 nan 8.230 nan 0.000 0.418 27 R N 1.031 121.722 120.500 0.317 0.000 2.540 27 R HA 0.393 4.732 4.340 -0.000 0.000 0.287 27 R C -0.746 175.567 176.300 0.022 0.000 0.980 27 R CA -0.707 55.545 56.100 0.254 0.000 0.966 27 R CB 2.114 32.479 30.300 0.109 0.000 1.106 27 R HN 0.549 nan 8.270 nan 0.000 0.480 28 Q N 2.031 121.530 119.800 -0.502 0.000 2.235 28 Q HA 0.284 4.624 4.340 -0.000 0.000 0.250 28 Q C -0.403 175.267 176.000 -0.551 0.000 0.909 28 Q CA -0.765 54.368 55.803 -1.117 0.000 0.910 28 Q CB 1.433 28.942 28.738 -2.049 0.000 1.223 28 Q HN 0.507 nan 8.270 nan 0.000 0.432 29 V N 2.146 121.731 119.914 -0.549 0.000 2.686 29 V HA 0.507 4.627 4.120 -0.000 0.000 0.295 29 V C -0.126 175.895 176.094 -0.122 0.000 1.055 29 V CA -0.270 61.805 62.300 -0.374 0.000 1.050 29 V CB 0.545 31.879 31.823 -0.814 0.000 0.984 29 V HN 0.707 nan 8.190 nan 0.000 0.482 30 I N 3.134 123.810 120.570 0.177 0.000 2.548 30 I HA 0.607 4.777 4.170 -0.000 0.000 0.287 30 I C 0.371 176.711 176.117 0.371 0.000 1.103 30 I CA -0.799 60.653 61.300 0.253 0.000 1.049 30 I CB 1.802 39.862 38.000 0.101 0.000 1.232 30 I HN 0.901 nan 8.210 nan 0.000 0.429 31 A N 4.866 127.868 122.820 0.303 0.000 2.477 31 A HA 0.374 4.694 4.320 -0.000 0.000 0.246 31 A C 0.895 178.539 177.584 0.099 0.000 1.078 31 A CA 0.032 52.149 52.037 0.132 0.000 0.770 31 A CB 0.443 19.355 19.000 -0.147 0.000 1.011 31 A HN 0.847 nan 8.150 nan 0.000 0.494 32 V N -0.011 119.960 119.914 0.096 0.000 3.477 32 V HA 0.414 4.534 4.120 -0.000 0.000 0.297 32 V C 0.487 176.599 176.094 0.029 0.000 1.433 32 V CA 0.948 63.277 62.300 0.048 0.000 1.052 32 V CB -0.556 31.285 31.823 0.031 0.000 0.895 32 V HN 0.986 nan 8.190 nan 0.000 0.438 33 T N -0.158 114.427 114.554 0.052 0.000 2.816 33 T HA 0.414 4.764 4.350 -0.000 0.000 0.299 33 T C -1.863 172.896 174.700 0.098 0.000 1.230 33 T CA -0.439 61.693 62.100 0.052 0.000 1.007 33 T CB 2.151 71.043 68.868 0.041 0.000 1.289 33 T HN 0.333 nan 8.240 nan 0.000 0.508 34 D N 1.795 122.231 120.400 0.060 0.000 2.210 34 D HA 0.612 5.252 4.640 -0.000 0.000 0.249 34 D C -0.547 175.834 176.300 0.134 0.000 1.062 34 D CA 0.301 54.300 54.000 -0.001 0.000 0.891 34 D CB 1.067 41.837 40.800 -0.049 0.000 1.186 34 D HN 0.500 nan 8.370 nan 0.000 0.432 35 F N -0.064 119.795 119.950 -0.151 0.000 2.672 35 F HA 0.263 4.790 4.527 -0.000 0.000 0.311 35 F C 0.506 176.238 175.800 -0.113 0.000 1.113 35 F CA -1.140 56.788 58.000 -0.120 0.000 0.996 35 F CB 0.579 39.507 39.000 -0.120 0.000 1.286 35 F HN 0.324 nan 8.300 nan 0.000 0.441 36 N N 1.633 120.350 118.700 0.028 0.000 1.691 36 N HA -0.335 4.405 4.740 -0.000 0.000 0.146 36 N C 0.458 175.883 175.510 -0.143 0.000 0.436 36 N CA 2.911 55.944 53.050 -0.028 0.000 1.237 36 N CB -0.953 37.571 38.487 0.062 0.000 1.356 36 N HN 1.111 nan 8.380 nan 0.000 0.422 37 D N -0.212 120.065 120.400 -0.205 0.000 2.538 37 D HA 0.222 4.862 4.640 -0.000 0.000 0.231 37 D C -0.588 175.534 176.300 -0.296 0.000 1.229 37 D CA -0.076 53.819 54.000 -0.175 0.000 0.828 37 D CB -0.366 40.401 40.800 -0.055 0.000 1.035 37 D HN 0.227 nan 8.370 nan 0.000 0.495 38 V N 1.270 120.782 119.914 -0.670 0.000 2.350 38 V HA 0.248 4.368 4.120 -0.000 0.000 0.285 38 V C 0.209 175.884 176.094 -0.699 0.000 1.014 38 V CA -0.951 60.826 62.300 -0.873 0.000 0.831 38 V CB 1.724 32.502 31.823 -1.742 0.000 1.000 38 V HN -0.038 nan 8.190 nan 0.000 0.433 39 K N 3.076 123.242 120.400 -0.390 0.000 2.270 39 K HA 0.545 4.865 4.320 -0.000 0.000 0.276 39 K C 0.476 176.947 176.600 -0.215 0.000 1.023 39 K CA -0.090 56.050 56.287 -0.246 0.000 0.955 39 K CB 1.514 33.927 32.500 -0.144 0.000 0.975 39 K HN 0.801 nan 8.250 nan 0.000 0.471 40 A N 0.892 123.633 122.820 -0.131 0.000 2.540 40 A HA 0.374 4.694 4.320 -0.000 0.000 0.239 40 A C 1.250 178.803 177.584 -0.051 0.000 1.061 40 A CA 1.064 53.060 52.037 -0.069 0.000 0.758 40 A CB -0.494 18.490 19.000 -0.026 0.000 0.991 40 A HN 0.912 nan 8.150 nan 0.000 0.502 41 G N 1.005 109.792 108.800 -0.023 0.000 2.194 41 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.236 41 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.236 41 G C 0.635 175.538 174.900 0.005 0.000 0.987 41 G CA 0.923 46.022 45.100 -0.002 0.000 0.635 41 G HN 2.156 nan 8.290 nan 0.000 0.520 42 T N -0.035 114.509 114.554 -0.018 0.000 2.889 42 T HA 0.639 4.989 4.350 -0.000 0.000 0.291 42 T C 0.414 175.180 174.700 0.111 0.000 0.995 42 T CA 0.685 62.794 62.100 0.016 0.000 1.092 42 T CB 1.491 70.337 68.868 -0.037 0.000 0.954 42 T HN 0.426 nan 8.240 nan 0.000 0.506 43 S N 2.604 118.369 115.700 0.108 0.000 2.525 43 S HA 0.650 5.120 4.470 -0.000 0.000 0.278 43 S C 0.840 175.515 174.600 0.125 0.000 1.234 43 S CA -0.496 57.760 58.200 0.094 0.000 1.058 43 S CB 1.257 64.453 63.200 -0.006 0.000 0.983 43 S HN 1.054 nan 8.310 nan 0.000 0.495 44 G N 1.688 110.497 108.800 0.015 0.000 3.194 44 G HA2 0.688 4.648 3.960 -0.000 0.000 0.160 44 G HA3 0.688 4.648 3.960 -0.000 0.000 0.160 44 G C 0.389 175.079 174.900 -0.350 0.000 1.267 44 G CA -0.253 44.728 45.100 -0.199 0.000 0.962 44 G HN 0.842 nan 8.290 nan 0.000 0.612 45 G N -1.676 106.841 108.800 -0.472 0.000 2.508 45 G HA2 0.448 4.408 3.960 -0.000 0.000 0.278 45 G HA3 0.448 4.408 3.960 -0.000 0.000 0.278 45 G C -1.367 173.273 174.900 -0.432 0.000 1.389 45 G CA -0.651 44.282 45.100 -0.278 0.000 1.050 45 G HN 0.406 nan 8.290 nan 0.000 0.522 46 W N -0.858 120.237 121.300 -0.343 0.000 2.736 46 W HA 0.564 5.224 4.660 -0.000 0.000 0.335 46 W C 0.022 176.366 176.519 -0.293 0.000 1.059 46 W CA -0.776 56.354 57.345 -0.359 0.000 1.226 46 W CB 1.661 30.758 29.460 -0.606 0.000 1.416 46 W HN 0.438 nan 8.180 nan 0.000 0.505 47 V N -0.773 119.138 119.914 -0.005 0.000 3.156 47 V HA 0.670 4.790 4.120 -0.000 0.000 0.311 47 V C -0.260 175.865 176.094 0.053 0.000 1.208 47 V CA -0.732 61.574 62.300 0.010 0.000 1.063 47 V CB 2.383 34.181 31.823 -0.041 0.000 1.098 47 V HN 0.634 nan 8.190 nan 0.000 0.452 48 D N -0.276 120.175 120.400 0.085 0.000 2.503 48 D HA 0.623 5.263 4.640 -0.000 0.000 0.218 48 D C 0.049 176.398 176.300 0.082 0.000 1.183 48 D CA 0.672 54.724 54.000 0.087 0.000 0.827 48 D CB 0.917 41.788 40.800 0.118 0.000 1.034 48 D HN 1.303 nan 8.370 nan 0.000 0.510 49 A N -0.252 122.612 122.820 0.074 0.000 2.608 49 A HA 0.366 4.686 4.320 -0.000 0.000 0.292 49 A C -0.329 177.303 177.584 0.080 0.000 1.066 49 A CA -0.394 51.684 52.037 0.069 0.000 0.676 49 A CB 1.158 20.195 19.000 0.062 0.000 1.277 49 A HN -0.103 nan 8.150 nan 0.000 0.413 50 D N 0.140 120.591 120.400 0.086 0.000 2.323 50 D HA -0.103 4.537 4.640 -0.000 0.000 0.209 50 D C 0.958 177.332 176.300 0.123 0.000 0.973 50 D CA 1.504 55.581 54.000 0.127 0.000 0.874 50 D CB 0.112 40.955 40.800 0.072 0.000 0.930 50 D HN 0.632 nan 8.370 nan 0.000 0.521 51 N N -0.834 117.912 118.700 0.076 0.000 2.398 51 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 51 N C 1.501 177.044 175.510 0.055 0.000 1.122 51 N CA 0.117 53.203 53.050 0.059 0.000 0.866 51 N CB 0.213 38.721 38.487 0.035 0.000 0.970 51 N HN -0.086 nan 8.380 nan 0.000 0.462 52 V N -0.241 119.707 119.914 0.057 0.000 2.453 52 V HA 0.043 4.163 4.120 -0.000 0.000 0.247 52 V C 0.554 176.657 176.094 0.015 0.000 1.048 52 V CA 0.829 63.145 62.300 0.026 0.000 1.049 52 V CB -0.335 31.497 31.823 0.015 0.000 0.672 52 V HN 0.363 nan 8.190 nan 0.000 0.457 53 L N -0.066 121.180 121.223 0.037 0.000 2.319 53 L HA 0.499 4.838 4.340 -0.000 0.000 0.281 53 L C 0.124 177.110 176.870 0.192 0.000 1.005 53 L CA 0.049 54.904 54.840 0.026 0.000 0.828 53 L CB 1.509 43.437 42.059 -0.218 0.000 1.227 53 L HN 0.030 nan 8.230 nan 0.000 0.415 54 S N 2.659 118.440 115.700 0.135 0.000 2.549 54 S HA 0.069 4.539 4.470 -0.000 0.000 0.286 54 S C 0.976 175.679 174.600 0.171 0.000 1.314 54 S CA -0.148 58.126 58.200 0.124 0.000 1.062 54 S CB 0.600 63.840 63.200 0.066 0.000 0.865 54 S HN 0.748 nan 8.310 nan 0.000 0.498 55 Q N 1.891 121.732 119.800 0.069 0.000 2.378 55 Q HA 0.078 4.418 4.340 -0.000 0.000 0.205 55 Q C 0.139 176.100 176.000 -0.065 0.000 0.954 55 Q CA 0.857 56.637 55.803 -0.038 0.000 0.901 55 Q CB 0.022 28.664 28.738 -0.159 0.000 0.981 55 Q HN 0.656 nan 8.270 nan 0.000 0.483 56 Q N -0.934 118.847 119.800 -0.031 0.000 2.193 56 Q HA 0.558 4.898 4.340 -0.000 0.000 0.246 56 Q C 0.166 176.149 176.000 -0.027 0.000 0.959 56 Q CA 0.376 56.153 55.803 -0.043 0.000 0.904 56 Q CB 1.346 30.069 28.738 -0.024 0.000 1.238 56 Q HN 0.277 nan 8.270 nan 0.000 0.469 57 G N 0.955 109.739 108.800 -0.028 0.000 2.796 57 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.226 57 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.226 57 G C -0.531 174.371 174.900 0.003 0.000 1.381 57 G CA -0.187 44.918 45.100 0.008 0.000 0.867 57 G HN 0.671 nan 8.290 nan 0.000 0.552 58 D N -0.108 120.350 120.400 0.097 0.000 2.349 58 D HA 0.095 4.735 4.640 -0.000 0.000 0.214 58 D C 1.897 178.386 176.300 0.315 0.000 1.063 58 D CA 0.852 54.988 54.000 0.227 0.000 0.847 58 D CB -0.626 40.328 40.800 0.256 0.000 0.933 58 D HN 0.915 nan 8.370 nan 0.000 0.513 59 C N 0.645 120.079 119.300 0.223 0.000 2.550 59 C HA 0.198 4.658 4.460 -0.000 0.000 0.406 59 C C 0.414 175.648 174.990 0.406 0.000 1.366 59 C CA -1.001 58.174 59.018 0.263 0.000 1.712 59 C CB -0.678 27.157 27.740 0.159 0.000 2.613 59 C HN 0.381 nan 8.230 nan 0.000 0.608 60 W N 2.865 124.243 121.300 0.129 0.000 3.419 60 W HA 0.550 5.210 4.660 -0.000 0.000 0.298 60 W C -2.024 174.497 176.519 0.004 0.000 1.260 60 W CA -1.315 56.025 57.345 -0.008 0.000 1.199 60 W CB 1.250 30.635 29.460 -0.125 0.000 1.349 60 W HN 0.663 nan 8.180 nan 0.000 0.557 61 I N 5.567 125.587 120.570 -0.916 0.000 2.337 61 I HA 0.091 4.261 4.170 -0.000 0.000 0.285 61 I C 0.152 175.888 176.117 -0.635 0.000 1.041 61 I CA -0.563 60.425 61.300 -0.520 0.000 1.199 61 I CB 0.833 38.535 38.000 -0.496 0.000 1.370 61 I HN 0.406 nan 8.210 nan 0.000 0.470 62 Y N 2.443 122.684 120.300 -0.098 0.000 2.184 62 Y HA -0.100 4.450 4.550 -0.000 0.000 0.290 62 Y C 1.280 177.229 175.900 0.080 0.000 1.129 62 Y CA 0.535 58.713 58.100 0.130 0.000 1.144 62 Y CB -0.291 38.301 38.460 0.221 0.000 0.995 62 Y HN 0.495 nan 8.280 nan 0.000 0.513 63 D N 0.446 120.977 120.400 0.218 0.000 2.389 63 D HA 0.006 4.646 4.640 -0.000 0.000 0.247 63 D C 0.504 176.885 176.300 0.134 0.000 1.128 63 D CA 0.184 54.284 54.000 0.166 0.000 0.884 63 D CB 0.628 41.516 40.800 0.147 0.000 1.194 63 D HN 0.229 nan 8.370 nan 0.000 0.441 64 E N 1.891 122.195 120.200 0.175 0.000 2.516 64 E HA -0.055 4.295 4.350 -0.000 0.000 0.199 64 E C 0.417 177.278 176.600 0.435 0.000 1.069 64 E CA 0.198 56.757 56.400 0.264 0.000 0.876 64 E CB 0.190 30.047 29.700 0.262 0.000 0.843 64 E HN 0.405 nan 8.360 nan 0.000 0.530 65 N N 0.045 118.906 118.700 0.267 0.000 2.205 65 N HA 0.097 4.836 4.740 -0.000 0.000 0.201 65 N C 0.232 175.812 175.510 0.117 0.000 1.128 65 N CA 0.041 53.220 53.050 0.215 0.000 0.867 65 N CB 0.777 39.361 38.487 0.161 0.000 0.996 65 N HN 0.007 nan 8.380 nan 0.000 0.503 69 F N -0.611 119.310 119.950 -0.049 0.000 2.894 69 F HA 0.882 5.409 4.527 -0.000 0.000 0.332 69 F C 0.706 176.509 175.800 0.005 0.000 1.192 69 F CA -1.035 56.941 58.000 -0.040 0.000 0.980 69 F CB 0.851 39.801 39.000 -0.084 0.000 1.448 69 F HN 2.131 nan 8.300 nan 0.000 0.514 70 A N 0.394 123.271 122.820 0.095 0.000 2.519 70 A HA 0.329 4.649 4.320 -0.000 0.000 0.297 70 A C 1.537 179.098 177.584 -0.038 0.000 1.472 70 A CA 1.503 53.547 52.037 0.012 0.000 0.739 70 A CB -2.251 16.713 19.000 -0.060 0.000 1.096 70 A HN 2.986 nan 8.150 nan 0.000 0.414 71 G N -1.927 106.869 108.800 -0.007 0.000 2.217 71 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.246 71 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.246 71 G C 0.612 175.489 174.900 -0.039 0.000 0.990 71 G CA 0.703 45.791 45.100 -0.020 0.000 0.627 71 G HN 1.957 nan 8.290 nan 0.000 0.522 72 T N 1.893 116.409 114.554 -0.063 0.000 2.934 72 T HA 0.429 4.779 4.350 -0.000 0.000 0.306 72 T C 0.088 174.769 174.700 -0.031 0.000 1.042 72 T CA 0.750 62.810 62.100 -0.067 0.000 1.145 72 T CB 0.731 69.545 68.868 -0.090 0.000 0.982 72 T HN 0.453 nan 8.240 nan 0.000 0.544 73 E N 2.721 122.905 120.200 -0.027 0.000 2.216 73 E HA 0.343 4.693 4.350 -0.000 0.000 0.260 73 E C -0.778 175.821 176.600 -0.001 0.000 0.880 73 E CA -0.780 55.615 56.400 -0.008 0.000 0.765 73 E CB 1.375 31.072 29.700 -0.006 0.000 1.174 73 E HN 0.324 nan 8.360 nan 0.000 0.417 74 I N 3.156 123.730 120.570 0.008 0.000 2.339 74 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 74 I C 0.596 176.737 176.117 0.039 0.000 0.994 74 I CA -0.402 60.911 61.300 0.022 0.000 1.191 74 I CB 0.605 38.612 38.000 0.012 0.000 1.343 74 I HN 0.557 nan 8.210 nan 0.000 0.458 75 T N 1.402 115.983 114.554 0.045 0.000 2.742 75 T HA 0.851 5.201 4.350 -0.000 0.000 0.282 75 T C 0.476 175.212 174.700 0.059 0.000 1.025 75 T CA -0.085 62.043 62.100 0.048 0.000 1.020 75 T CB 1.829 70.716 68.868 0.031 0.000 1.317 75 T HN 1.034 nan 8.240 nan 0.000 0.538 76 G N 1.569 110.400 108.800 0.052 0.000 2.574 76 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.286 76 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.286 76 G C 0.177 175.125 174.900 0.081 0.000 1.212 76 G CA 0.348 45.483 45.100 0.057 0.000 0.979 76 G HN 0.930 nan 8.290 nan 0.000 0.557 77 N N 1.886 120.641 118.700 0.092 0.000 2.273 77 N HA 0.464 5.203 4.740 -0.000 0.000 0.231 77 N C 0.795 176.394 175.510 0.149 0.000 1.134 77 N CA 0.662 53.785 53.050 0.122 0.000 0.856 77 N CB 0.594 39.141 38.487 0.099 0.000 1.068 77 N HN 1.002 nan 8.380 nan 0.000 0.510 78 A N 1.302 124.209 122.820 0.145 0.000 2.567 78 A HA 0.104 4.424 4.320 -0.000 0.000 0.240 78 A C 0.475 178.200 177.584 0.234 0.000 1.053 78 A CA 0.310 52.448 52.037 0.168 0.000 0.755 78 A CB 0.269 19.350 19.000 0.135 0.000 0.978 78 A HN 0.160 nan 8.150 nan 0.000 0.507 79 R N 1.851 122.510 120.500 0.266 0.000 2.343 79 R HA 0.440 4.780 4.340 -0.000 0.000 0.320 79 R C -1.556 174.978 176.300 0.391 0.000 0.956 79 R CA -0.679 55.633 56.100 0.353 0.000 0.836 79 R CB 1.350 31.751 30.300 0.169 0.000 1.151 79 R HN 0.553 nan 8.270 nan 0.000 0.450 80 I N 2.763 123.559 120.570 0.376 0.000 2.328 80 I HA 0.142 4.312 4.170 -0.000 0.000 0.287 80 I C 0.556 176.868 176.117 0.326 0.000 1.012 80 I CA -0.268 61.197 61.300 0.276 0.000 1.195 80 I CB 1.540 39.626 38.000 0.144 0.000 1.350 80 I HN 0.544 nan 8.210 nan 0.000 0.464 81 T N 2.417 117.136 114.554 0.275 0.000 2.912 81 T HA 0.840 5.190 4.350 -0.000 0.000 0.288 81 T C -0.343 174.450 174.700 0.155 0.000 1.030 81 T CA -0.553 61.680 62.100 0.222 0.000 1.020 81 T CB 1.835 70.836 68.868 0.221 0.000 1.056 81 T HN 0.405 nan 8.240 nan 0.000 0.480 82 Q N 0.076 119.964 119.800 0.146 0.000 0.421 82 Q HA -0.082 4.258 4.340 -0.000 0.000 0.233 82 Q C -2.959 173.097 176.000 0.094 0.000 1.100 82 Q CA 0.305 56.172 55.803 0.106 0.000 0.201 82 Q CB -1.619 27.161 28.738 0.071 0.000 5.634 82 Q HN 0.669 nan 8.270 nan 0.000 0.292 83 P HA 0.107 nan 4.420 nan 0.000 0.265 83 P C -0.705 176.633 177.300 0.062 0.000 1.222 83 P CA 0.289 63.434 63.100 0.076 0.000 0.767 83 P CB 0.324 32.067 31.700 0.072 0.000 0.801 84 C N 2.765 122.103 119.300 0.064 0.000 2.889 84 C HA 0.622 5.082 4.460 -0.000 0.000 0.307 84 C C -0.062 174.975 174.990 0.078 0.000 1.251 84 C CA -0.172 58.881 59.018 0.058 0.000 1.593 84 C CB 2.164 29.931 27.740 0.046 0.000 2.104 84 C HN 0.361 nan 8.230 nan 0.000 0.476 85 T N 2.887 117.502 114.554 0.102 0.000 2.906 85 T HA 0.580 4.930 4.350 -0.000 0.000 0.302 85 T C -1.163 173.635 174.700 0.164 0.000 1.002 85 T CA -0.205 62.002 62.100 0.179 0.000 0.988 85 T CB 0.444 69.466 68.868 0.258 0.000 0.972 85 T HN 0.308 nan 8.240 nan 0.000 0.447 86 L N 5.709 126.998 121.223 0.110 0.000 2.342 86 L HA 0.644 4.984 4.340 -0.000 0.000 0.276 86 L C -0.742 176.027 176.870 -0.168 0.000 0.997 86 L CA -0.864 53.948 54.840 -0.047 0.000 0.838 86 L CB 0.339 42.368 42.059 -0.050 0.000 1.224 86 L HN 0.665 nan 8.230 nan 0.000 0.416 87 Y N 0.973 120.991 120.300 -0.469 0.000 2.597 87 Y HA 0.659 5.209 4.550 -0.000 0.000 0.340 87 Y C -0.237 175.423 175.900 -0.400 0.000 1.097 87 Y CA -2.026 55.640 58.100 -0.723 0.000 1.037 87 Y CB 1.424 39.009 38.460 -1.458 0.000 1.305 87 Y HN 0.443 nan 8.280 nan 0.000 0.463 88 N N 2.864 121.416 118.700 -0.246 0.000 2.681 88 N HA -0.202 4.538 4.740 -0.000 0.000 0.265 88 N C -0.946 174.477 175.510 -0.145 0.000 1.157 88 N CA 0.804 53.763 53.050 -0.151 0.000 0.674 88 N CB -1.141 37.268 38.487 -0.129 0.000 0.887 88 N HN 0.916 nan 8.380 nan 0.000 0.557 89 N N -3.092 115.543 118.700 -0.108 0.000 2.725 89 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 89 N C -0.252 175.201 175.510 -0.095 0.000 1.103 89 N CA 0.972 53.972 53.050 -0.083 0.000 0.707 89 N CB -1.183 37.268 38.487 -0.061 0.000 1.043 89 N HN 0.348 nan 8.380 nan 0.000 0.553 90 V N 0.570 120.411 119.914 -0.121 0.000 2.649 90 V HA 0.293 4.413 4.120 -0.000 0.000 0.292 90 V C 0.832 176.884 176.094 -0.070 0.000 1.055 90 V CA -0.067 62.167 62.300 -0.110 0.000 1.023 90 V CB 1.540 33.275 31.823 -0.146 0.000 0.992 90 V HN 0.128 nan 8.190 nan 0.000 0.480 91 R N 4.453 124.922 120.500 -0.052 0.000 2.439 91 R HA 0.648 4.987 4.340 -0.000 0.000 0.310 91 R C -1.160 175.132 176.300 -0.014 0.000 0.955 91 R CA -0.366 55.715 56.100 -0.031 0.000 0.853 91 R CB 1.197 31.478 30.300 -0.031 0.000 1.171 91 R HN 0.454 nan 8.270 nan 0.000 0.449 92 I N 1.971 122.541 120.570 0.000 0.000 2.466 92 I HA 0.716 4.886 4.170 -0.000 0.000 0.289 92 I C 0.512 176.652 176.117 0.037 0.000 1.026 92 I CA -0.496 60.818 61.300 0.023 0.000 1.078 92 I CB 1.493 39.511 38.000 0.030 0.000 1.249 92 I HN 0.741 nan 8.210 nan 0.000 0.429 93 G N 3.438 112.267 108.800 0.049 0.000 2.846 93 G HA2 0.544 4.504 3.960 -0.000 0.000 0.299 93 G HA3 0.544 4.504 3.960 -0.000 0.000 0.299 93 G C -0.588 174.353 174.900 0.068 0.000 1.242 93 G CA -0.199 44.933 45.100 0.054 0.000 0.800 93 G HN 0.514 nan 8.290 nan 0.000 0.538 94 D N -0.399 120.037 120.400 0.059 0.000 3.899 94 D HA -0.279 4.361 4.640 -0.000 0.000 0.146 94 D C 0.605 176.952 176.300 0.078 0.000 0.820 94 D CA 1.972 56.010 54.000 0.063 0.000 1.056 94 D CB -0.517 40.321 40.800 0.063 0.000 0.474 94 D HN 0.524 nan 8.370 nan 0.000 0.457 95 N N 0.423 119.174 118.700 0.085 0.000 2.480 95 N HA 0.272 5.012 4.740 -0.000 0.000 0.281 95 N C -1.082 174.502 175.510 0.123 0.000 1.381 95 N CA -0.062 53.043 53.050 0.092 0.000 0.903 95 N CB 0.484 39.015 38.487 0.073 0.000 1.274 95 N HN 0.111 nan 8.380 nan 0.000 0.505 96 V N 1.092 121.088 119.914 0.136 0.000 2.811 96 V HA 0.162 4.282 4.120 -0.000 0.000 0.302 96 V C -0.375 175.873 176.094 0.258 0.000 1.063 96 V CA -0.173 62.229 62.300 0.170 0.000 1.088 96 V CB 0.639 32.540 31.823 0.130 0.000 0.982 96 V HN 0.375 nan 8.190 nan 0.000 0.485 97 W N 6.505 127.829 121.300 0.039 0.000 2.499 97 W HA 0.595 5.255 4.660 -0.000 0.000 0.320 97 W C -1.323 175.209 176.519 0.023 0.000 1.010 97 W CA -1.463 55.901 57.345 0.031 0.000 1.267 97 W CB 0.963 30.433 29.460 0.016 0.000 1.316 97 W HN 0.243 nan 8.180 nan 0.000 0.431 98 I N 5.652 126.304 120.570 0.136 0.000 2.339 98 I HA 0.184 4.354 4.170 -0.000 0.000 0.290 98 I C -0.536 175.479 176.117 -0.168 0.000 0.994 98 I CA -0.565 60.687 61.300 -0.079 0.000 1.191 98 I CB 1.267 39.275 38.000 0.014 0.000 1.343 98 I HN 0.384 nan 8.210 nan 0.000 0.458 99 D N 6.169 126.335 120.400 -0.391 0.000 2.549 99 D HA 0.284 4.924 4.640 -0.000 0.000 0.251 99 D C 0.407 176.601 176.300 -0.176 0.000 1.153 99 D CA -0.534 53.281 54.000 -0.308 0.000 0.861 99 D CB 1.215 41.623 40.800 -0.653 0.000 1.207 99 D HN 0.480 nan 8.370 nan 0.000 0.543 100 R N 2.303 122.766 120.500 -0.061 0.000 3.038 100 R HA -0.147 4.193 4.340 -0.000 0.000 0.242 100 R C -1.624 174.647 176.300 -0.049 0.000 0.866 100 R CA 1.017 57.098 56.100 -0.032 0.000 0.601 100 R CB -1.560 28.723 30.300 -0.029 0.000 1.107 100 R HN 0.418 nan 8.270 nan 0.000 0.492 101 A N 1.484 124.281 122.820 -0.040 0.000 2.587 101 A HA 0.567 4.887 4.320 -0.000 0.000 0.293 101 A C -1.469 176.109 177.584 -0.009 0.000 1.087 101 A CA -0.928 51.085 52.037 -0.039 0.000 0.692 101 A CB 1.507 20.460 19.000 -0.078 0.000 1.291 101 A HN 0.374 nan 8.150 nan 0.000 0.407 102 D N 0.781 121.181 120.400 -0.001 0.000 2.217 102 D HA 0.597 5.237 4.640 -0.000 0.000 0.243 102 D C -1.065 175.207 176.300 -0.047 0.000 1.054 102 D CA 0.179 54.189 54.000 0.016 0.000 0.838 102 D CB 1.662 42.507 40.800 0.075 0.000 1.162 102 D HN 0.217 nan 8.370 nan 0.000 0.472 103 I N 1.459 121.972 120.570 -0.095 0.000 2.436 103 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 103 I C 0.149 176.077 176.117 -0.315 0.000 1.010 103 I CA -0.608 60.601 61.300 -0.153 0.000 1.098 103 I CB 1.642 39.578 38.000 -0.107 0.000 1.266 103 I HN 0.372 nan 8.210 nan 0.000 0.434 104 S N 3.008 118.497 115.700 -0.351 0.000 2.615 104 S HA 0.658 5.128 4.470 -0.000 0.000 0.269 104 S C -1.380 173.020 174.600 -0.332 0.000 1.161 104 S CA -0.821 57.050 58.200 -0.548 0.000 0.817 104 S CB 1.829 64.424 63.200 -1.008 0.000 1.131 104 S HN 0.577 nan 8.310 nan 0.000 0.467 105 D N 0.329 120.536 120.400 -0.321 0.000 2.718 105 D HA -0.053 4.586 4.640 -0.000 0.000 0.242 105 D C 0.980 177.206 176.300 -0.123 0.000 1.123 105 D CA 2.072 55.969 54.000 -0.173 0.000 0.690 105 D CB -1.745 38.981 40.800 -0.123 0.000 1.059 105 D HN 2.019 nan 8.370 nan 0.000 0.429 106 G N -1.380 107.345 108.800 -0.126 0.000 2.143 106 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.248 106 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.248 106 G C 0.538 175.392 174.900 -0.077 0.000 0.991 106 G CA 0.680 45.727 45.100 -0.089 0.000 0.689 106 G HN 1.331 nan 8.290 nan 0.000 0.522 107 A N -0.119 122.648 122.820 -0.090 0.000 2.462 107 A HA 0.690 5.010 4.320 -0.000 0.000 0.243 107 A C 0.768 178.323 177.584 -0.048 0.000 1.076 107 A CA 0.264 52.263 52.037 -0.063 0.000 0.773 107 A CB 0.311 19.269 19.000 -0.071 0.000 1.010 107 A HN 0.547 nan 8.150 nan 0.000 0.493 108 R N 1.627 122.112 120.500 -0.026 0.000 2.409 108 R HA 0.531 4.871 4.340 -0.000 0.000 0.313 108 R C -1.366 174.944 176.300 0.017 0.000 0.953 108 R CA -0.205 55.883 56.100 -0.020 0.000 0.849 108 R CB 1.494 31.769 30.300 -0.042 0.000 1.171 108 R HN 0.686 nan 8.270 nan 0.000 0.458 109 I N 1.980 122.565 120.570 0.026 0.000 2.389 109 I HA 0.362 4.532 4.170 -0.000 0.000 0.288 109 I C -0.097 176.063 176.117 0.072 0.000 0.999 109 I CA -0.413 60.924 61.300 0.063 0.000 1.129 109 I CB 1.980 40.008 38.000 0.047 0.000 1.288 109 I HN 0.548 nan 8.210 nan 0.000 0.444 110 S N 3.431 119.198 115.700 0.112 0.000 2.841 110 S HA 0.530 5.000 4.470 -0.000 0.000 0.318 110 S C -0.290 174.387 174.600 0.129 0.000 1.127 110 S CA -0.714 57.548 58.200 0.104 0.000 0.883 110 S CB 1.563 64.810 63.200 0.079 0.000 1.271 110 S HN 0.788 nan 8.310 nan 0.000 0.567 111 D N 1.616 122.081 120.400 0.109 0.000 4.049 111 D HA -0.211 4.429 4.640 -0.000 0.000 0.154 111 D C -0.140 176.222 176.300 0.103 0.000 0.764 111 D CA 1.549 55.613 54.000 0.106 0.000 1.058 111 D CB -0.901 39.977 40.800 0.130 0.000 0.472 111 D HN 0.612 nan 8.370 nan 0.000 0.449 112 N N 0.558 119.321 118.700 0.106 0.000 2.338 112 N HA 0.234 4.974 4.740 -0.000 0.000 0.251 112 N C -0.298 175.283 175.510 0.118 0.000 1.199 112 N CA -0.039 53.075 53.050 0.107 0.000 0.879 112 N CB 1.220 39.761 38.487 0.090 0.000 1.159 112 N HN 0.089 nan 8.380 nan 0.000 0.514 113 V N 1.367 121.350 119.914 0.115 0.000 2.999 113 V HA 0.058 4.178 4.120 -0.000 0.000 0.307 113 V C 0.734 176.895 176.094 0.112 0.000 1.084 113 V CA 0.531 62.889 62.300 0.097 0.000 1.155 113 V CB 1.012 32.887 31.823 0.087 0.000 0.975 113 V HN 0.175 nan 8.190 nan 0.000 0.490 114 T N 5.491 120.084 114.554 0.065 0.000 2.848 114 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 114 T C -0.668 173.978 174.700 -0.090 0.000 0.995 114 T CA -0.277 61.827 62.100 0.007 0.000 0.970 114 T CB 0.976 69.848 68.868 0.006 0.000 0.976 114 T HN 0.319 nan 8.240 nan 0.000 0.441 115 I N 3.676 124.144 120.570 -0.170 0.000 2.439 115 I HA 0.421 4.591 4.170 -0.000 0.000 0.283 115 I C -0.212 175.740 176.117 -0.275 0.000 1.023 115 I CA -0.616 60.587 61.300 -0.161 0.000 1.100 115 I CB 1.671 39.612 38.000 -0.098 0.000 1.238 115 I HN 0.668 nan 8.210 nan 0.000 0.445 116 Q N 3.897 123.542 119.800 -0.259 0.000 2.347 116 Q HA 0.382 4.722 4.340 -0.000 0.000 0.271 116 Q C -0.264 175.626 176.000 -0.183 0.000 1.064 116 Q CA -0.320 55.304 55.803 -0.297 0.000 0.800 116 Q CB 1.798 30.293 28.738 -0.405 0.000 1.304 116 Q HN 0.623 nan 8.270 nan 0.000 0.438 117 S N 1.351 116.960 115.700 -0.151 0.000 3.549 117 S HA -0.161 4.309 4.470 -0.000 0.000 0.366 117 S C -0.753 173.789 174.600 -0.096 0.000 1.012 117 S CA 1.263 59.398 58.200 -0.107 0.000 1.141 117 S CB -1.358 61.778 63.200 -0.107 0.000 0.910 117 S HN 0.672 nan 8.310 nan 0.000 0.471 118 S N -0.213 115.436 115.700 -0.084 0.000 2.705 118 S HA 0.837 5.307 4.470 -0.000 0.000 0.280 118 S C -0.493 174.079 174.600 -0.046 0.000 1.174 118 S CA -0.385 57.777 58.200 -0.063 0.000 0.823 118 S CB 2.257 65.419 63.200 -0.064 0.000 1.162 118 S HN 0.699 nan 8.310 nan 0.000 0.487 119 S N -0.085 115.595 115.700 -0.034 0.000 2.536 119 S HA 0.841 5.311 4.470 -0.000 0.000 0.287 119 S C -1.288 173.289 174.600 -0.039 0.000 1.101 119 S CA -0.685 57.496 58.200 -0.031 0.000 0.950 119 S CB 1.335 64.527 63.200 -0.014 0.000 1.056 119 S HN 0.519 nan 8.310 nan 0.000 0.481 120 V N 2.330 122.211 119.914 -0.054 0.000 2.588 120 V HA 0.730 4.850 4.120 -0.000 0.000 0.304 120 V C -0.204 175.838 176.094 -0.087 0.000 1.042 120 V CA -0.660 61.604 62.300 -0.059 0.000 0.877 120 V CB 1.735 33.527 31.823 -0.052 0.000 0.996 120 V HN 1.023 nan 8.190 nan 0.000 0.425 121 R N 3.232 123.683 120.500 -0.082 0.000 2.564 121 R HA 0.593 4.933 4.340 -0.000 0.000 0.284 121 R C -1.198 175.053 176.300 -0.082 0.000 1.031 121 R CA -0.145 55.894 56.100 -0.102 0.000 0.904 121 R CB 1.588 31.836 30.300 -0.088 0.000 1.199 121 R HN 0.831 nan 8.270 nan 0.000 0.443 122 E N 1.317 121.462 120.200 -0.090 0.000 7.966 122 E HA -0.126 4.224 4.350 -0.000 0.000 0.544 122 E C -1.415 175.154 176.600 -0.051 0.000 1.376 122 E CA 0.181 56.542 56.400 -0.064 0.000 2.694 122 E CB -0.110 29.564 29.700 -0.044 0.000 0.928 122 E HN 0.720 nan 8.360 nan 0.000 0.262 123 E N 0.547 120.724 120.200 -0.038 0.000 2.491 123 E HA 0.159 4.509 4.350 -0.000 0.000 0.250 123 E C 0.388 176.980 176.600 -0.014 0.000 1.061 123 E CA 0.879 57.262 56.400 -0.029 0.000 0.942 123 E CB -0.691 28.996 29.700 -0.023 0.000 0.957 123 E HN 0.553 nan 8.360 nan 0.000 0.480 124 C N 0.453 119.747 119.300 -0.010 0.000 3.303 124 C HA 0.826 5.286 4.460 -0.000 0.000 0.340 124 C C -0.935 174.074 174.990 0.032 0.000 1.274 124 C CA -0.945 58.084 59.018 0.018 0.000 1.234 124 C CB 1.137 28.891 27.740 0.023 0.000 1.532 124 C HN 0.674 nan 8.230 nan 0.000 0.483 125 A N 2.325 125.196 122.820 0.085 0.000 2.319 125 A HA 0.820 5.139 4.320 -0.000 0.000 0.310 125 A C -0.906 176.861 177.584 0.304 0.000 1.152 125 A CA -0.403 51.716 52.037 0.137 0.000 0.783 125 A CB 0.483 19.507 19.000 0.041 0.000 1.184 125 A HN 0.958 nan 8.150 nan 0.000 0.474 126 I N 4.093 124.825 120.570 0.271 0.000 2.382 126 I HA 0.502 4.671 4.170 -0.000 0.000 0.286 126 I C -0.614 175.701 176.117 0.329 0.000 1.002 126 I CA -0.425 61.018 61.300 0.239 0.000 1.135 126 I CB 0.008 38.076 38.000 0.113 0.000 1.288 126 I HN 0.751 nan 8.210 nan 0.000 0.448 127 Y N 3.303 123.659 120.300 0.094 0.000 2.889 127 Y HA 0.891 5.441 4.550 -0.000 0.000 0.317 127 Y C 0.656 176.629 175.900 0.120 0.000 1.414 127 Y CA -0.876 57.270 58.100 0.076 0.000 1.091 127 Y CB 0.107 38.580 38.460 0.023 0.000 1.358 127 Y HN 0.808 nan 8.280 nan 0.000 0.487 128 G N 0.602 109.513 108.800 0.184 0.000 2.527 128 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.268 128 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.268 128 G C -0.367 174.575 174.900 0.070 0.000 1.175 128 G CA 0.501 45.655 45.100 0.091 0.000 0.962 128 G HN 0.848 nan 8.290 nan 0.000 0.560 129 D N 1.782 122.205 120.400 0.038 0.000 2.501 129 D HA 0.503 5.143 4.640 -0.000 0.000 0.226 129 D C 1.204 177.519 176.300 0.025 0.000 1.198 129 D CA 0.652 54.678 54.000 0.043 0.000 0.830 129 D CB 0.209 41.034 40.800 0.041 0.000 1.014 129 D HN 0.859 nan 8.370 nan 0.000 0.496 130 A N 1.143 123.966 122.820 0.006 0.000 2.507 130 A HA 0.243 4.563 4.320 -0.000 0.000 0.235 130 A C 0.500 178.088 177.584 0.007 0.000 1.070 130 A CA 0.199 52.230 52.037 -0.010 0.000 0.768 130 A CB 0.431 19.416 19.000 -0.024 0.000 1.011 130 A HN 0.085 nan 8.150 nan 0.000 0.502 131 R N 1.285 121.780 120.500 -0.007 0.000 2.451 131 R HA 0.463 4.803 4.340 -0.000 0.000 0.307 131 R C -1.778 174.504 176.300 -0.030 0.000 0.965 131 R CA -0.604 55.487 56.100 -0.014 0.000 0.865 131 R CB 1.856 32.152 30.300 -0.008 0.000 1.174 131 R HN 0.407 nan 8.270 nan 0.000 0.455 132 V N 6.054 125.942 119.914 -0.044 0.000 2.334 132 V HA 0.464 4.584 4.120 -0.000 0.000 0.281 132 V C -0.136 175.914 176.094 -0.074 0.000 1.016 132 V CA -0.488 61.785 62.300 -0.045 0.000 0.832 132 V CB 1.055 32.856 31.823 -0.036 0.000 0.999 132 V HN 0.565 nan 8.190 nan 0.000 0.439 133 L N 2.278 123.461 121.223 -0.067 0.000 2.277 133 L HA 0.609 4.949 4.340 -0.000 0.000 0.254 133 L C 0.580 177.403 176.870 -0.079 0.000 1.044 133 L CA -1.056 53.730 54.840 -0.089 0.000 0.842 133 L CB 1.281 43.288 42.059 -0.087 0.000 1.422 133 L HN 0.630 nan 8.230 nan 0.000 0.422 134 N N 1.535 120.175 118.700 -0.100 0.000 2.629 134 N HA -0.240 4.499 4.740 -0.000 0.000 0.278 134 N C -0.469 174.929 175.510 -0.188 0.000 1.102 134 N CA 0.737 53.714 53.050 -0.120 0.000 0.759 134 N CB -0.239 38.197 38.487 -0.085 0.000 0.911 134 N HN 0.842 nan 8.380 nan 0.000 0.553 135 Q N -1.478 118.205 119.800 -0.194 0.000 2.494 135 Q HA -0.188 4.151 4.340 -0.000 0.000 0.272 135 Q C -0.720 175.232 176.000 -0.080 0.000 1.145 135 Q CA 1.015 56.679 55.803 -0.231 0.000 0.943 135 Q CB -1.523 26.869 28.738 -0.576 0.000 1.338 135 Q HN 0.540 nan 8.270 nan 0.000 0.492 136 S N 0.428 116.114 115.700 -0.023 0.000 2.617 136 S HA 0.385 4.854 4.470 -0.000 0.000 0.269 136 S C 0.036 174.651 174.600 0.026 0.000 1.292 136 S CA -0.595 57.631 58.200 0.044 0.000 1.010 136 S CB 1.465 64.677 63.200 0.020 0.000 0.944 136 S HN 0.321 nan 8.310 nan 0.000 0.536 137 E N 1.848 122.074 120.200 0.044 0.000 2.255 137 E HA 0.291 4.641 4.350 -0.000 0.000 0.256 137 E C -1.471 175.122 176.600 -0.012 0.000 0.887 137 E CA -0.519 55.887 56.400 0.009 0.000 0.782 137 E CB 0.549 30.257 29.700 0.014 0.000 1.214 137 E HN 0.348 nan 8.360 nan 0.000 0.417 138 I N 5.603 126.157 120.570 -0.027 0.000 2.307 138 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 138 I C -0.494 175.587 176.117 -0.060 0.000 1.021 138 I CA -0.830 60.449 61.300 -0.035 0.000 1.224 138 I CB 0.681 38.668 38.000 -0.021 0.000 1.376 138 I HN 0.474 nan 8.210 nan 0.000 0.470 139 L N 7.054 128.221 121.223 -0.093 0.000 2.353 139 L HA 0.772 5.112 4.340 -0.000 0.000 0.270 139 L C 0.074 176.867 176.870 -0.128 0.000 1.003 139 L CA -0.160 54.612 54.840 -0.115 0.000 0.862 139 L CB 1.098 43.067 42.059 -0.149 0.000 1.221 139 L HN 0.657 nan 8.230 nan 0.000 0.430 150 Q N 1.649 121.458 119.800 0.015 0.000 2.462 150 Q HA 0.847 5.187 4.340 -0.000 0.000 0.285 150 Q C -0.680 175.336 176.000 0.027 0.000 1.035 150 Q CA -1.041 54.771 55.803 0.014 0.000 0.799 150 Q CB 1.905 30.656 28.738 0.021 0.000 1.452 150 Q HN 1.182 nan 8.270 nan 0.000 0.404 151 I N -1.200 119.384 120.570 0.022 0.000 2.676 151 I HA 0.513 4.683 4.170 -0.000 0.000 0.309 151 I C -0.335 175.818 176.117 0.061 0.000 0.990 151 I CA -1.477 59.843 61.300 0.033 0.000 1.168 151 I CB 1.276 39.283 38.000 0.012 0.000 1.343 151 I HN 0.784 nan 8.210 nan 0.000 0.482 152 L N 3.990 125.254 121.223 0.068 0.000 2.499 152 L HA 0.188 4.528 4.340 -0.000 0.000 0.273 152 L C -0.581 176.362 176.870 0.120 0.000 1.195 152 L CA 0.525 55.419 54.840 0.091 0.000 0.882 152 L CB 0.260 42.357 42.059 0.063 0.000 1.133 152 L HN 0.723 nan 8.230 nan 0.000 0.483 153 Q N 6.103 126.010 119.800 0.179 0.000 2.347 153 Q HA 0.553 4.893 4.340 -0.000 0.000 0.271 153 Q C -1.402 174.784 176.000 0.309 0.000 1.064 153 Q CA -0.820 55.149 55.803 0.278 0.000 0.800 153 Q CB 2.998 31.931 28.738 0.326 0.000 1.304 153 Q HN 0.500 nan 8.270 nan 0.000 0.438 154 I N 3.522 124.256 120.570 0.274 0.000 2.468 154 I HA 0.387 4.557 4.170 -0.000 0.000 0.284 154 I C -0.888 175.261 176.117 0.053 0.000 1.038 154 I CA -0.655 60.718 61.300 0.122 0.000 1.083 154 I CB 0.268 38.305 38.000 0.061 0.000 1.223 154 I HN 0.674 nan 8.210 nan 0.000 0.443 155 Y N 3.480 123.618 120.300 -0.269 0.000 3.059 155 Y HA 0.661 5.211 4.550 -0.000 0.000 0.301 155 Y C 0.195 175.955 175.900 -0.233 0.000 1.677 155 Y CA -1.018 56.782 58.100 -0.500 0.000 1.079 155 Y CB 0.164 37.825 38.460 -1.331 0.000 1.534 155 Y HN 0.432 nan 8.280 nan 0.000 0.473 156 D N -0.205 120.136 120.400 -0.097 0.000 3.685 156 D HA -0.270 4.370 4.640 -0.000 0.000 0.152 156 D C 0.364 176.627 176.300 -0.062 0.000 0.966 156 D CA 1.904 55.870 54.000 -0.058 0.000 1.085 156 D CB -0.732 40.004 40.800 -0.107 0.000 0.521 156 D HN 0.787 nan 8.370 nan 0.000 0.543 157 R N 0.772 121.227 120.500 -0.075 0.000 2.507 157 R HA 0.580 4.920 4.340 -0.000 0.000 0.298 157 R C 0.019 176.279 176.300 -0.066 0.000 0.999 157 R CA 0.289 56.359 56.100 -0.049 0.000 1.082 157 R CB 0.688 30.970 30.300 -0.030 0.000 1.246 157 R HN 0.356 nan 8.270 nan 0.000 0.553 158 A N 1.204 123.961 122.820 -0.105 0.000 2.565 158 A HA 0.116 4.436 4.320 -0.000 0.000 0.237 158 A C 0.031 177.579 177.584 -0.060 0.000 1.053 158 A CA 0.675 52.651 52.037 -0.101 0.000 0.755 158 A CB 0.236 19.155 19.000 -0.135 0.000 0.980 158 A HN 0.109 nan 8.150 nan 0.000 0.506 159 T N 2.315 116.840 114.554 -0.049 0.000 2.807 159 T HA 0.527 4.876 4.350 -0.000 0.000 0.279 159 T C -0.621 174.060 174.700 -0.033 0.000 0.993 159 T CA -0.324 61.756 62.100 -0.033 0.000 0.970 159 T CB 1.273 70.126 68.868 -0.024 0.000 0.950 159 T HN 0.470 nan 8.240 nan 0.000 0.441 160 V N 4.436 124.333 119.914 -0.028 0.000 2.444 160 V HA 0.527 4.647 4.120 -0.000 0.000 0.294 160 V C -0.329 175.750 176.094 -0.025 0.000 1.022 160 V CA -0.961 61.326 62.300 -0.021 0.000 0.850 160 V CB 1.706 33.524 31.823 -0.008 0.000 0.992 160 V HN 0.769 nan 8.190 nan 0.000 0.426 161 N N 3.057 121.739 118.700 -0.031 0.000 2.442 161 N HA 0.279 5.018 4.740 -0.000 0.000 0.274 161 N C 0.106 175.613 175.510 -0.005 0.000 1.002 161 N CA -0.415 52.609 53.050 -0.043 0.000 0.910 161 N CB 0.550 38.984 38.487 -0.089 0.000 1.244 161 N HN 0.900 nan 8.380 nan 0.000 0.492 162 H N 1.137 120.146 119.070 -0.102 0.000 2.527 162 H HA -0.181 4.375 4.556 -0.000 0.000 0.321 162 H C -1.015 174.318 175.328 0.007 0.000 1.092 162 H CA 0.786 56.798 56.048 -0.061 0.000 1.118 162 H CB -0.644 29.033 29.762 -0.143 0.000 1.536 162 H HN 0.319 nan 8.280 nan 0.000 0.407 163 S N 0.677 116.487 115.700 0.183 0.000 2.634 163 S HA 0.530 5.000 4.470 -0.000 0.000 0.296 163 S C -0.237 174.486 174.600 0.205 0.000 1.104 163 S CA -0.965 57.339 58.200 0.173 0.000 0.920 163 S CB 2.293 65.550 63.200 0.095 0.000 1.111 163 S HN 0.474 nan 8.310 nan 0.000 0.493 164 R N 2.005 122.680 120.500 0.291 0.000 2.288 164 R HA 0.462 4.802 4.340 -0.000 0.000 0.326 164 R C -1.290 175.061 176.300 0.085 0.000 0.959 164 R CA -0.360 55.842 56.100 0.171 0.000 0.834 164 R CB 0.145 30.520 30.300 0.124 0.000 1.157 164 R HN 0.430 nan 8.270 nan 0.000 0.470 165 I N 5.957 126.536 120.570 0.014 0.000 2.330 165 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 165 I C -0.265 175.797 176.117 -0.092 0.000 1.001 165 I CA -0.759 60.534 61.300 -0.011 0.000 1.193 165 I CB 1.224 39.233 38.000 0.014 0.000 1.345 165 I HN 0.314 nan 8.210 nan 0.000 0.461 166 V N 5.857 125.673 119.914 -0.165 0.000 3.001 166 V HA 0.577 4.696 4.120 -0.000 0.000 0.314 166 V C 0.261 176.183 176.094 -0.287 0.000 1.099 166 V CA -0.393 61.693 62.300 -0.357 0.000 0.989 166 V CB 1.791 33.210 31.823 -0.674 0.000 1.040 166 V HN 0.987 nan 8.190 nan 0.000 0.434 167 H N 1.031 120.065 119.070 -0.060 0.000 1.478 167 H HA -0.260 4.296 4.556 -0.000 0.000 0.090 167 H C 0.578 175.913 175.328 0.012 0.000 0.622 167 H CA 1.512 57.547 56.048 -0.022 0.000 1.898 167 H CB -0.818 28.933 29.762 -0.019 0.000 2.253 167 H HN 0.717 nan 8.280 nan 0.000 0.961 168 Q N 0.827 120.748 119.800 0.203 0.000 2.089 168 Q HA 0.417 4.757 4.340 -0.000 0.000 0.248 168 Q C -0.836 175.242 176.000 0.130 0.000 0.828 168 Q CA -0.090 55.792 55.803 0.132 0.000 1.102 168 Q CB 2.109 30.916 28.738 0.115 0.000 1.221 168 Q HN 0.130 nan 8.270 nan 0.000 0.455 169 V N 2.352 122.342 119.914 0.127 0.000 2.763 169 V HA -0.050 4.070 4.120 -0.000 0.000 0.306 169 V C 0.303 176.488 176.094 0.152 0.000 1.059 169 V CA 0.506 62.884 62.300 0.130 0.000 1.138 169 V CB 0.890 32.771 31.823 0.098 0.000 0.940 169 V HN 0.322 nan 8.190 nan 0.000 0.489 170 Q N 5.143 125.057 119.800 0.191 0.000 2.333 170 Q HA 0.586 4.925 4.340 -0.000 0.000 0.268 170 Q C -1.091 175.062 176.000 0.255 0.000 1.007 170 Q CA -0.296 55.671 55.803 0.273 0.000 0.810 170 Q CB 2.209 31.152 28.738 0.342 0.000 1.264 170 Q HN 0.584 nan 8.270 nan 0.000 0.452 171 L N 4.648 125.986 121.223 0.192 0.000 2.376 171 L HA 0.583 4.923 4.340 -0.000 0.000 0.275 171 L C -0.827 175.973 176.870 -0.117 0.000 0.987 171 L CA -0.876 53.977 54.840 0.022 0.000 0.828 171 L CB 0.709 42.765 42.059 -0.004 0.000 1.249 171 L HN 0.636 nan 8.230 nan 0.000 0.409 172 Y N 1.347 121.434 120.300 -0.356 0.000 3.036 172 Y HA 0.861 5.411 4.550 -0.000 0.000 0.302 172 Y C 0.639 176.348 175.900 -0.319 0.000 1.671 172 Y CA -0.521 57.195 58.100 -0.641 0.000 1.082 172 Y CB 0.124 37.779 38.460 -1.340 0.000 1.632 172 Y HN 0.663 nan 8.280 nan 0.000 0.454 173 G N 1.099 109.820 108.800 -0.132 0.000 2.547 173 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.271 173 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.271 173 G C -0.239 174.532 174.900 -0.216 0.000 1.209 173 G CA 0.384 45.383 45.100 -0.168 0.000 0.959 173 G HN 0.964 nan 8.290 nan 0.000 0.563 174 N N 1.897 120.416 118.700 -0.302 0.000 2.328 174 N HA 0.448 5.188 4.740 -0.000 0.000 0.247 174 N C 0.766 176.183 175.510 -0.156 0.000 1.165 174 N CA 0.544 53.470 53.050 -0.205 0.000 0.873 174 N CB 0.822 39.188 38.487 -0.202 0.000 1.125 174 N HN 0.964 nan 8.380 nan 0.000 0.513 175 A N 0.680 123.389 122.820 -0.184 0.000 2.520 175 A HA 0.272 4.592 4.320 -0.000 0.000 0.235 175 A C 0.335 177.869 177.584 -0.085 0.000 1.065 175 A CA 0.634 52.585 52.037 -0.143 0.000 0.764 175 A CB 0.215 19.115 19.000 -0.167 0.000 1.002 175 A HN 0.113 nan 8.150 nan 0.000 0.502 176 T N 2.648 117.166 114.554 -0.060 0.000 2.864 176 T HA 0.504 4.854 4.350 -0.000 0.000 0.299 176 T C -0.797 173.879 174.700 -0.039 0.000 1.011 176 T CA 0.003 62.081 62.100 -0.038 0.000 0.975 176 T CB 0.253 69.111 68.868 -0.017 0.000 0.962 176 T HN 0.385 nan 8.240 nan 0.000 0.448 177 I N 3.190 123.738 120.570 -0.036 0.000 2.362 177 I HA 0.499 4.668 4.170 -0.000 0.000 0.289 177 I C 0.273 176.370 176.117 -0.034 0.000 0.994 177 I CA -0.275 61.008 61.300 -0.028 0.000 1.158 177 I CB 1.832 39.823 38.000 -0.015 0.000 1.315 177 I HN 0.499 nan 8.210 nan 0.000 0.451 178 T N 3.994 118.524 114.554 -0.040 0.000 2.921 178 T HA 0.387 4.737 4.350 -0.000 0.000 0.297 178 T C -0.382 174.292 174.700 -0.042 0.000 1.013 178 T CA -0.630 61.418 62.100 -0.087 0.000 0.990 178 T CB 0.662 69.465 68.868 -0.109 0.000 1.023 178 T HN 0.715 nan 8.240 nan 0.000 0.447 179 H N 0.200 119.216 119.070 -0.090 0.000 2.677 179 H HA -0.049 4.507 4.556 -0.000 0.000 0.321 179 H C 0.078 175.274 175.328 -0.219 0.000 1.171 179 H CA 0.508 56.432 56.048 -0.207 0.000 1.139 179 H CB -0.880 28.748 29.762 -0.223 0.000 1.515 179 H HN 0.840 nan 8.280 nan 0.000 0.423 180 A N 0.561 123.359 122.820 -0.035 0.000 2.527 180 A HA 0.753 5.073 4.320 -0.000 0.000 0.293 180 A C -1.189 176.465 177.584 0.116 0.000 1.117 180 A CA -0.665 51.352 52.037 -0.034 0.000 0.723 180 A CB 1.338 20.359 19.000 0.036 0.000 1.313 180 A HN 0.128 nan 8.150 nan 0.000 0.411 181 F N 0.949 120.981 119.950 0.135 0.000 2.434 181 F HA 0.555 5.082 4.527 -0.000 0.000 0.355 181 F C -0.661 175.147 175.800 0.014 0.000 1.115 181 F CA -1.430 56.590 58.000 0.033 0.000 1.010 181 F CB 1.310 40.274 39.000 -0.060 0.000 1.234 181 F HN 0.171 nan 8.300 nan 0.000 0.439 182 I N 3.203 123.875 120.570 0.170 0.000 2.362 182 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 182 I C -0.107 176.024 176.117 0.024 0.000 0.994 182 I CA -0.890 60.466 61.300 0.094 0.000 1.158 182 I CB 1.374 39.423 38.000 0.082 0.000 1.315 182 I HN 0.531 nan 8.210 nan 0.000 0.451 183 E N 3.571 123.770 120.200 -0.002 0.000 2.450 183 E HA 0.615 4.965 4.350 -0.000 0.000 0.272 183 E C -0.390 176.230 176.600 0.032 0.000 0.967 183 E CA -0.842 55.516 56.400 -0.070 0.000 0.818 183 E CB 1.611 31.133 29.700 -0.297 0.000 1.401 183 E HN 0.647 nan 8.360 nan 0.000 0.450 184 H N 0.128 119.416 119.070 0.364 0.000 1.452 184 H HA -0.270 4.285 4.556 -0.000 0.000 0.090 184 H C 0.511 175.896 175.328 0.096 0.000 0.615 184 H CA 1.919 58.014 56.048 0.079 0.000 1.901 184 H CB -0.580 29.150 29.762 -0.053 0.000 2.257 184 H HN 0.397 nan 8.280 nan 0.000 0.961 185 R N 1.347 121.982 120.500 0.225 0.000 2.629 185 R HA 0.615 4.955 4.340 -0.000 0.000 0.386 185 R C -0.212 176.180 176.300 0.154 0.000 1.071 185 R CA 0.275 56.469 56.100 0.156 0.000 1.104 185 R CB 1.380 31.749 30.300 0.115 0.000 1.370 185 R HN 0.436 nan 8.270 nan 0.000 0.574 186 A N 1.613 124.528 122.820 0.158 0.000 2.466 186 A HA 0.141 4.461 4.320 -0.000 0.000 0.238 186 A C -0.102 177.585 177.584 0.172 0.000 1.074 186 A CA 0.334 52.462 52.037 0.151 0.000 0.774 186 A CB 0.348 19.424 19.000 0.126 0.000 1.015 186 A HN 0.280 nan 8.150 nan 0.000 0.498 187 E N -0.080 120.246 120.200 0.210 0.000 2.314 187 E HA 0.558 4.907 4.350 -0.000 0.000 0.272 187 E C -1.712 175.049 176.600 0.268 0.000 0.884 187 E CA -0.712 55.859 56.400 0.286 0.000 0.753 187 E CB 2.397 32.337 29.700 0.400 0.000 1.213 187 E HN 0.350 nan 8.360 nan 0.000 0.432 188 V N 3.921 123.952 119.914 0.194 0.000 2.623 188 V HA 0.576 4.696 4.120 -0.000 0.000 0.304 188 V C -0.955 175.090 176.094 -0.081 0.000 1.054 188 V CA -0.685 61.609 62.300 -0.009 0.000 0.882 188 V CB 0.445 32.237 31.823 -0.051 0.000 1.002 188 V HN 0.660 nan 8.190 nan 0.000 0.424 189 F N 0.900 120.598 119.950 -0.419 0.000 3.215 189 F HA 0.795 5.322 4.527 -0.000 0.000 0.326 189 F C 0.067 175.622 175.800 -0.409 0.000 1.189 189 F CA -0.914 56.702 58.000 -0.639 0.000 0.905 189 F CB 0.094 38.324 39.000 -1.284 0.000 1.485 189 F HN 0.466 nan 8.300 nan 0.000 0.508 190 D N 0.095 120.345 120.400 -0.249 0.000 3.685 190 D HA -0.288 4.352 4.640 -0.000 0.000 0.152 190 D C -0.049 175.816 176.300 -0.725 0.000 0.966 190 D CA 2.275 55.971 54.000 -0.507 0.000 1.085 190 D CB -1.068 39.533 40.800 -0.331 0.000 0.521 190 D HN 0.542 nan 8.370 nan 0.000 0.543 191 F N 1.263 121.037 119.950 -0.293 0.000 2.750 191 F HA 0.565 5.092 4.527 -0.000 0.000 0.297 191 F C 1.054 176.732 175.800 -0.204 0.000 1.138 191 F CA 0.017 57.868 58.000 -0.247 0.000 1.346 191 F CB 0.132 38.931 39.000 -0.335 0.000 0.965 191 F HN 0.300 nan 8.300 nan 0.000 0.514 192 A N 1.414 124.146 122.820 -0.148 0.000 2.540 192 A HA 0.317 4.637 4.320 -0.000 0.000 0.239 192 A C -0.524 177.010 177.584 -0.084 0.000 1.061 192 A CA 0.024 51.969 52.037 -0.153 0.000 0.758 192 A CB 0.107 18.959 19.000 -0.246 0.000 0.991 192 A HN 0.403 nan 8.150 nan 0.000 0.502 193 L N 4.259 125.443 121.223 -0.064 0.000 2.349 193 L HA 0.578 4.918 4.340 -0.000 0.000 0.278 193 L C -1.108 175.732 176.870 -0.051 0.000 0.996 193 L CA -0.319 54.497 54.840 -0.039 0.000 0.825 193 L CB 1.374 43.425 42.059 -0.013 0.000 1.243 193 L HN 0.520 nan 8.230 nan 0.000 0.412 194 I N 4.414 124.957 120.570 -0.044 0.000 2.405 194 I HA 0.403 4.573 4.170 -0.000 0.000 0.280 194 I C -0.398 175.702 176.117 -0.029 0.000 1.027 194 I CA -0.418 60.859 61.300 -0.038 0.000 1.161 194 I CB 1.068 39.051 38.000 -0.029 0.000 1.300 194 I HN 0.634 nan 8.210 nan 0.000 0.463 195 E N 4.470 124.652 120.200 -0.030 0.000 2.207 195 E HA 0.629 4.979 4.350 -0.000 0.000 0.250 195 E C -0.006 176.580 176.600 -0.022 0.000 0.890 195 E CA -0.324 56.065 56.400 -0.019 0.000 0.749 195 E CB 1.286 30.975 29.700 -0.017 0.000 1.193 195 E HN 0.722 nan 8.360 nan 0.000 0.423 196 G N 2.926 111.728 108.800 0.004 0.000 2.531 196 G HA2 0.551 4.511 3.960 -0.000 0.000 0.313 196 G HA3 0.551 4.511 3.960 -0.000 0.000 0.313 196 G C -0.646 174.261 174.900 0.013 0.000 1.238 196 G CA -0.437 44.641 45.100 -0.038 0.000 0.994 196 G HN 0.632 nan 8.290 nan 0.000 0.493 197 D N -3.193 117.109 120.400 -0.164 0.000 2.714 197 D HA 0.345 4.984 4.640 -0.000 0.000 0.278 197 D C 0.857 176.804 176.300 -0.589 0.000 1.102 197 D CA -0.784 53.092 54.000 -0.206 0.000 1.108 197 D CB 1.156 41.886 40.800 -0.117 0.000 1.444 197 D HN 0.413 nan 8.370 nan 0.000 0.568 198 K N -0.952 119.181 120.400 -0.445 0.000 2.362 198 K HA -0.016 4.304 4.320 -0.000 0.000 0.200 198 K C 0.299 176.727 176.600 -0.287 0.000 1.046 198 K CA 1.241 57.271 56.287 -0.428 0.000 0.952 198 K CB -0.099 32.297 32.500 -0.173 0.000 0.753 198 K HN 0.239 nan 8.250 nan 0.000 0.466 199 D N -0.170 120.092 120.400 -0.231 0.000 2.355 199 D HA 0.071 4.711 4.640 -0.000 0.000 0.206 199 D C -0.301 175.881 176.300 -0.196 0.000 1.010 199 D CA 0.353 54.251 54.000 -0.171 0.000 0.875 199 D CB 0.205 40.930 40.800 -0.125 0.000 0.966 199 D HN 0.170 nan 8.370 nan 0.000 0.512 200 N N 1.099 119.647 118.700 -0.253 0.000 2.369 200 N HA 0.166 4.906 4.740 -0.000 0.000 0.287 200 N C -0.837 174.474 175.510 -0.331 0.000 1.067 200 N CA -0.470 52.412 53.050 -0.281 0.000 0.888 200 N CB 2.031 40.361 38.487 -0.261 0.000 1.616 200 N HN -0.114 nan 8.380 nan 0.000 0.482 201 N N -0.049 118.425 118.700 -0.376 0.000 2.413 201 N HA 0.414 5.154 4.740 -0.000 0.000 0.266 201 N C -0.360 174.941 175.510 -0.349 0.000 1.238 201 N CA -0.255 52.569 53.050 -0.375 0.000 0.972 201 N CB 1.365 39.520 38.487 -0.553 0.000 1.210 201 N HN 0.128 nan 8.380 nan 0.000 0.547 202 V N 0.795 120.593 119.914 -0.193 0.000 2.547 202 V HA 0.340 4.460 4.120 -0.000 0.000 0.299 202 V C -0.870 175.316 176.094 0.153 0.000 1.040 202 V CA -0.637 61.596 62.300 -0.112 0.000 0.913 202 V CB 1.396 33.188 31.823 -0.053 0.000 0.992 202 V HN 0.505 nan 8.190 nan 0.000 0.449 203 W N 5.005 126.274 121.300 -0.051 0.000 2.417 203 W HA 0.662 5.322 4.660 -0.000 0.000 0.315 203 W C -0.732 175.792 176.519 0.008 0.000 1.045 203 W CA -1.244 56.109 57.345 0.013 0.000 1.221 203 W CB 1.226 30.705 29.460 0.031 0.000 1.309 203 W HN 0.185 nan 8.180 nan 0.000 0.453 204 I N 4.607 125.314 120.570 0.228 0.000 2.468 204 I HA 0.353 4.523 4.170 -0.000 0.000 0.285 204 I C 0.000 176.181 176.117 0.106 0.000 1.039 204 I CA -0.666 60.712 61.300 0.130 0.000 1.074 204 I CB 0.631 38.689 38.000 0.097 0.000 1.228 204 I HN 0.267 nan 8.210 nan 0.000 0.436 205 C N 3.494 122.847 119.300 0.089 0.000 3.157 205 C HA 0.588 5.048 4.460 -0.000 0.000 0.368 205 C C 0.899 175.971 174.990 0.137 0.000 1.623 205 C CA -0.298 58.794 59.018 0.123 0.000 1.530 205 C CB 1.725 29.523 27.740 0.096 0.000 2.152 205 C HN 0.936 nan 8.230 nan 0.000 0.456 206 D N -0.371 120.175 120.400 0.243 0.000 4.056 206 D HA -0.274 4.366 4.640 -0.000 0.000 0.169 206 D C 0.481 176.842 176.300 0.101 0.000 0.744 206 D CA 2.053 56.092 54.000 0.065 0.000 1.006 206 D CB -1.108 39.661 40.800 -0.052 0.000 0.448 206 D HN 0.707 nan 8.370 nan 0.000 0.412 207 C N 1.953 121.300 119.300 0.078 0.000 2.742 207 C HA 0.670 5.130 4.460 -0.000 0.000 0.283 207 C C 0.814 175.872 174.990 0.113 0.000 1.451 207 C CA -0.247 58.831 59.018 0.100 0.000 1.785 207 C CB -0.942 26.851 27.740 0.087 0.000 2.664 207 C HN 0.599 nan 8.230 nan 0.000 0.544 208 A N 1.551 124.432 122.820 0.102 0.000 2.445 208 A HA 0.508 4.827 4.320 -0.000 0.000 0.242 208 A C -0.029 177.638 177.584 0.139 0.000 1.075 208 A CA 0.640 52.737 52.037 0.101 0.000 0.777 208 A CB 0.337 19.377 19.000 0.067 0.000 1.013 208 A HN 0.667 nan 8.150 nan 0.000 0.493 209 K N 0.735 121.229 120.400 0.158 0.000 2.482 209 K HA 0.569 4.889 4.320 -0.000 0.000 0.251 209 K C -1.781 174.878 176.600 0.099 0.000 0.936 209 K CA -0.595 55.827 56.287 0.225 0.000 0.791 209 K CB 2.534 35.265 32.500 0.385 0.000 1.213 209 K HN 0.375 nan 8.250 nan 0.000 0.428 210 V N 4.318 124.207 119.914 -0.042 0.000 2.483 210 V HA 0.501 4.620 4.120 -0.000 0.000 0.297 210 V C -1.094 174.699 176.094 -0.502 0.000 1.027 210 V CA -0.670 61.447 62.300 -0.306 0.000 0.855 210 V CB 0.451 32.150 31.823 -0.206 0.000 0.995 210 V HN 0.831 nan 8.190 nan 0.000 0.424 211 Y N 2.323 122.282 120.300 -0.569 0.000 3.059 211 Y HA 0.914 5.464 4.550 -0.000 0.000 0.301 211 Y C 0.887 176.525 175.900 -0.437 0.000 1.677 211 Y CA -0.416 57.196 58.100 -0.814 0.000 1.079 211 Y CB 0.335 37.945 38.460 -1.416 0.000 1.534 211 Y HN 1.031 nan 8.280 nan 0.000 0.473 212 G N 0.524 109.249 108.800 -0.124 0.000 2.591 212 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.298 212 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.298 212 G C 0.097 174.865 174.900 -0.220 0.000 1.195 212 G CA 0.730 45.765 45.100 -0.108 0.000 0.989 212 G HN 1.069 nan 8.290 nan 0.000 0.551 213 H N 1.553 120.525 119.070 -0.164 0.000 2.475 213 H HA 0.547 5.103 4.556 -0.000 0.000 0.276 213 H C 1.399 176.628 175.328 -0.167 0.000 1.126 213 H CA 0.391 56.357 56.048 -0.136 0.000 1.023 213 H CB -0.156 29.437 29.762 -0.282 0.000 1.669 213 H HN 0.821 nan 8.280 nan 0.000 0.573 214 A N 1.473 124.201 122.820 -0.154 0.000 2.520 214 A HA 0.285 4.605 4.320 -0.000 0.000 0.235 214 A C 0.384 177.903 177.584 -0.109 0.000 1.065 214 A CA 0.275 52.206 52.037 -0.178 0.000 0.764 214 A CB 0.260 19.070 19.000 -0.316 0.000 1.002 214 A HN 0.448 nan 8.150 nan 0.000 0.502 215 R N 0.483 120.931 120.500 -0.086 0.000 2.538 215 R HA 0.530 4.870 4.340 -0.000 0.000 0.292 215 R C -1.788 174.473 176.300 -0.065 0.000 1.008 215 R CA -0.471 55.594 56.100 -0.059 0.000 0.896 215 R CB 2.371 32.654 30.300 -0.029 0.000 1.187 215 R HN 0.438 nan 8.270 nan 0.000 0.440 216 V N 5.586 125.462 119.914 -0.064 0.000 2.380 216 V HA 0.454 4.574 4.120 -0.000 0.000 0.286 216 V C -0.410 175.649 176.094 -0.057 0.000 1.015 216 V CA -0.570 61.693 62.300 -0.062 0.000 0.834 216 V CB 1.315 33.101 31.823 -0.063 0.000 1.009 216 V HN 0.630 nan 8.190 nan 0.000 0.428 217 I N 3.908 124.443 120.570 -0.059 0.000 2.389 217 I HA 0.701 4.871 4.170 -0.000 0.000 0.288 217 I C 0.766 176.835 176.117 -0.080 0.000 0.999 217 I CA -0.528 60.736 61.300 -0.059 0.000 1.129 217 I CB 1.867 39.839 38.000 -0.047 0.000 1.288 217 I HN 0.624 nan 8.210 nan 0.000 0.444 218 A N 4.487 127.250 122.820 -0.096 0.000 2.406 218 A HA 0.643 4.963 4.320 -0.000 0.000 0.243 218 A C 0.600 178.116 177.584 -0.113 0.000 1.082 218 A CA 0.136 52.093 52.037 -0.132 0.000 0.786 218 A CB 0.175 19.074 19.000 -0.168 0.000 1.029 218 A HN 0.843 nan 8.150 nan 0.000 0.495 219 G N -1.203 107.523 108.800 -0.125 0.000 2.557 219 G HA2 0.432 4.392 3.960 -0.000 0.000 0.302 219 G HA3 0.432 4.392 3.960 -0.000 0.000 0.302 219 G C 0.895 175.734 174.900 -0.103 0.000 1.311 219 G CA 0.473 45.512 45.100 -0.101 0.000 1.030 219 G HN 1.140 nan 8.290 nan 0.000 0.509 220 T N -2.553 111.951 114.554 -0.083 0.000 3.040 220 T HA 0.197 4.547 4.350 -0.000 0.000 0.252 220 T C 0.724 175.378 174.700 -0.076 0.000 1.064 220 T CA 0.266 62.319 62.100 -0.077 0.000 1.110 220 T CB -0.043 68.790 68.868 -0.058 0.000 0.921 220 T HN 0.498 nan 8.240 nan 0.000 0.480 221 E N 1.926 122.082 120.200 -0.073 0.000 2.392 221 E HA 0.186 4.536 4.350 -0.000 0.000 0.259 221 E C -0.089 176.462 176.600 -0.082 0.000 1.108 221 E CA -0.406 55.953 56.400 -0.067 0.000 0.916 221 E CB 0.689 30.354 29.700 -0.059 0.000 0.989 221 E HN 0.508 nan 8.360 nan 0.000 0.432 222 E N 1.739 121.898 120.200 -0.070 0.000 2.502 222 E HA -0.183 4.166 4.350 -0.000 0.000 0.261 222 E C -0.557 175.986 176.600 -0.095 0.000 0.974 222 E CA 0.066 56.421 56.400 -0.075 0.000 0.936 222 E CB 0.168 29.837 29.700 -0.053 0.000 0.926 222 E HN 0.389 nan 8.360 nan 0.000 0.459 223 D N 1.527 121.853 120.400 -0.122 0.000 2.911 223 D HA -0.226 4.414 4.640 -0.000 0.000 0.227 223 D C -0.459 175.720 176.300 -0.201 0.000 1.164 223 D CA 1.053 54.953 54.000 -0.165 0.000 0.782 223 D CB -1.460 39.270 40.800 -0.116 0.000 1.094 223 D HN 0.487 nan 8.370 nan 0.000 0.425 224 A N 0.857 123.564 122.820 -0.189 0.000 3.077 224 A HA 0.393 4.713 4.320 -0.000 0.000 0.255 224 A C 0.763 178.197 177.584 -0.250 0.000 1.728 224 A CA -0.197 51.731 52.037 -0.182 0.000 1.383 224 A CB -0.452 18.465 19.000 -0.139 0.000 1.097 224 A HN 0.326 nan 8.150 nan 0.000 0.634 225 I N 1.885 122.247 120.570 -0.346 0.000 2.291 225 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 225 I C -2.422 173.474 176.117 -0.368 0.000 1.050 225 I CA -2.207 58.793 61.300 -0.499 0.000 1.245 225 I CB 1.589 39.011 38.000 -0.964 0.000 1.405 225 I HN 0.204 nan 8.210 nan 0.000 0.478 226 P HA 0.067 nan 4.420 nan 0.000 0.267 226 P C -0.789 176.453 177.300 -0.098 0.000 1.209 226 P CA 0.204 63.218 63.100 -0.144 0.000 0.763 226 P CB 0.520 32.154 31.700 -0.109 0.000 0.816 227 T N 4.821 119.354 114.554 -0.034 0.000 2.847 227 T HA 0.429 4.779 4.350 -0.000 0.000 0.291 227 T C -0.330 174.402 174.700 0.053 0.000 0.998 227 T CA -0.493 61.652 62.100 0.075 0.000 0.967 227 T CB 0.377 69.321 68.868 0.126 0.000 0.954 227 T HN 0.128 nan 8.240 nan 0.000 0.441 228 L N 4.414 125.676 121.223 0.064 0.000 2.280 228 L HA 0.602 4.942 4.340 -0.000 0.000 0.287 228 L C 0.498 177.361 176.870 -0.012 0.000 1.023 228 L CA -0.761 54.093 54.840 0.022 0.000 0.819 228 L CB 1.115 43.190 42.059 0.025 0.000 1.212 228 L HN 0.409 nan 8.230 nan 0.000 0.420 229 R N 1.974 122.420 120.500 -0.091 0.000 2.939 229 R HA 0.574 4.913 4.340 -0.000 0.000 0.254 229 R C -0.471 175.686 176.300 -0.238 0.000 1.123 229 R CA -0.841 55.092 56.100 -0.278 0.000 1.020 229 R CB 1.324 31.282 30.300 -0.569 0.000 1.206 229 R HN 0.317 nan 8.270 nan 0.000 0.491 230 Y N -0.245 119.982 120.300 -0.122 0.000 2.835 230 Y HA -0.447 4.103 4.550 -0.000 0.000 0.470 230 Y C 1.438 177.288 175.900 -0.082 0.000 1.154 230 Y CA 1.666 59.667 58.100 -0.164 0.000 2.680 230 Y CB -1.527 36.709 38.460 -0.374 0.000 1.184 230 Y HN 0.711 nan 8.280 nan 0.000 0.622 231 S N -0.114 115.655 115.700 0.114 0.000 2.664 231 S HA 0.436 4.906 4.470 -0.000 0.000 0.245 231 S C 0.041 174.695 174.600 0.091 0.000 1.019 231 S CA -0.039 58.212 58.200 0.084 0.000 0.996 231 S CB -0.214 63.024 63.200 0.064 0.000 0.878 231 S HN 0.803 nan 8.310 nan 0.000 0.493 232 S N 1.443 117.189 115.700 0.076 0.000 2.573 232 S HA 0.404 4.874 4.470 -0.000 0.000 0.277 232 S C -0.289 174.359 174.600 0.080 0.000 1.346 232 S CA -0.390 57.855 58.200 0.074 0.000 1.034 232 S CB 0.318 63.547 63.200 0.049 0.000 0.879 232 S HN 0.607 nan 8.310 nan 0.000 0.528 233 Q N 0.119 119.961 119.800 0.071 0.000 2.416 233 Q HA 0.626 4.966 4.340 -0.000 0.000 0.281 233 Q C -1.751 174.215 176.000 -0.057 0.000 1.067 233 Q CA -0.999 54.836 55.803 0.053 0.000 0.809 233 Q CB 2.488 31.333 28.738 0.179 0.000 1.418 233 Q HN 0.589 nan 8.270 nan 0.000 0.411 234 V N 0.775 120.564 119.914 -0.208 0.000 2.531 234 V HA 0.883 5.003 4.120 -0.000 0.000 0.301 234 V C -0.673 175.064 176.094 -0.596 0.000 1.034 234 V CA -0.418 61.718 62.300 -0.274 0.000 0.865 234 V CB 1.237 32.933 31.823 -0.212 0.000 0.995 234 V HN 0.904 nan 8.190 nan 0.000 0.424 235 A N 2.795 125.321 122.820 -0.490 0.000 2.504 235 A HA 0.901 5.221 4.320 -0.000 0.000 0.285 235 A C 0.231 177.630 177.584 -0.307 0.000 1.261 235 A CA -0.022 51.626 52.037 -0.649 0.000 0.741 235 A CB 1.190 19.946 19.000 -0.406 0.000 1.327 235 A HN 0.882 nan 8.150 nan 0.000 0.441 236 E N -0.834 119.233 120.200 -0.222 0.000 3.317 236 E HA -0.308 4.042 4.350 -0.000 0.000 0.436 236 E C 0.160 176.534 176.600 -0.376 0.000 1.571 236 E CA 2.115 58.388 56.400 -0.212 0.000 1.219 236 E CB -0.960 28.702 29.700 -0.063 0.000 1.424 236 E HN 0.796 nan 8.360 nan 0.000 0.457 237 H N 0.086 119.026 119.070 -0.217 0.000 2.674 237 H HA 0.530 5.085 4.556 -0.000 0.000 0.274 237 H C 0.126 175.333 175.328 -0.201 0.000 1.121 237 H CA 0.287 56.170 56.048 -0.275 0.000 1.132 237 H CB 0.587 29.931 29.762 -0.697 0.000 1.606 237 H HN 0.355 nan 8.280 nan 0.000 0.558 238 A N 1.779 124.553 122.820 -0.076 0.000 2.520 238 A HA 0.278 4.598 4.320 -0.000 0.000 0.235 238 A C 0.088 177.642 177.584 -0.049 0.000 1.065 238 A CA 0.086 52.091 52.037 -0.054 0.000 0.764 238 A CB 0.223 19.177 19.000 -0.076 0.000 1.002 238 A HN 0.432 nan 8.150 nan 0.000 0.502 239 L N 2.827 124.034 121.223 -0.027 0.000 2.409 239 L HA 0.725 5.065 4.340 -0.000 0.000 0.272 239 L C -1.245 175.605 176.870 -0.034 0.000 0.980 239 L CA -0.553 54.269 54.840 -0.029 0.000 0.826 239 L CB 1.231 43.284 42.059 -0.011 0.000 1.268 239 L HN 0.660 nan 8.230 nan 0.000 0.407 240 I N 4.807 125.350 120.570 -0.045 0.000 2.466 240 I HA 0.504 4.674 4.170 -0.000 0.000 0.289 240 I C -0.796 175.290 176.117 -0.052 0.000 1.026 240 I CA -0.452 60.820 61.300 -0.047 0.000 1.078 240 I CB 1.915 39.884 38.000 -0.052 0.000 1.249 240 I HN 0.574 nan 8.210 nan 0.000 0.429 241 E N 4.864 125.032 120.200 -0.053 0.000 2.340 241 E HA 0.644 4.993 4.350 -0.000 0.000 0.273 241 E C -0.164 176.394 176.600 -0.069 0.000 0.891 241 E CA 0.036 56.400 56.400 -0.060 0.000 0.757 241 E CB 2.588 32.258 29.700 -0.051 0.000 1.231 241 E HN 0.813 nan 8.360 nan 0.000 0.439 242 G N 3.699 112.447 108.800 -0.085 0.000 2.584 242 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.229 242 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.229 242 G C -0.231 174.603 174.900 -0.111 0.000 1.320 242 G CA -0.126 44.917 45.100 -0.095 0.000 0.891 242 G HN 0.676 nan 8.290 nan 0.000 0.573 243 N N 0.259 118.896 118.700 -0.105 0.000 2.434 243 N HA 0.424 5.164 4.740 -0.000 0.000 0.273 243 N C -0.411 175.049 175.510 -0.084 0.000 1.210 243 N CA 0.037 53.020 53.050 -0.111 0.000 0.992 243 N CB -0.437 37.991 38.487 -0.099 0.000 1.355 243 N HN 0.727 nan 8.380 nan 0.000 0.495 244 C N 2.635 121.885 119.300 -0.084 0.000 2.535 244 C HA 0.496 4.955 4.460 -0.000 0.000 0.319 244 C C -0.347 174.617 174.990 -0.044 0.000 1.171 244 C CA -0.950 58.035 59.018 -0.055 0.000 1.394 244 C CB 0.850 28.560 27.740 -0.049 0.000 1.990 244 C HN 0.298 nan 8.230 nan 0.000 0.466 245 V N 4.111 124.012 119.914 -0.021 0.000 2.444 245 V HA 0.525 4.645 4.120 -0.000 0.000 0.294 245 V C -0.789 175.313 176.094 0.014 0.000 1.022 245 V CA -0.373 61.927 62.300 -0.001 0.000 0.850 245 V CB 1.423 33.253 31.823 0.011 0.000 0.992 245 V HN 0.623 nan 8.190 nan 0.000 0.426 246 L N 5.881 127.112 121.223 0.014 0.000 2.296 246 L HA 0.611 4.950 4.340 -0.000 0.000 0.286 246 L C 0.371 177.262 176.870 0.034 0.000 1.023 246 L CA 0.286 55.143 54.840 0.029 0.000 0.812 246 L CB 1.378 43.449 42.059 0.020 0.000 1.223 246 L HN 0.620 nan 8.230 nan 0.000 0.421 247 K N 0.951 121.399 120.400 0.080 0.000 2.750 247 K HA 0.433 4.753 4.320 -0.000 0.000 0.272 247 K C -0.533 176.146 176.600 0.132 0.000 0.975 247 K CA -1.040 55.330 56.287 0.137 0.000 1.410 247 K CB 0.193 32.822 32.500 0.215 0.000 3.286 247 K HN 0.410 nan 8.250 nan 0.000 1.039 248 H N 1.432 120.608 119.070 0.178 0.000 3.107 248 H HA 0.009 4.565 4.556 -0.000 0.000 0.301 248 H C -0.778 174.540 175.328 -0.016 0.000 0.981 248 H CA 0.880 56.874 56.048 -0.089 0.000 1.443 248 H CB -0.541 29.088 29.762 -0.222 0.000 1.479 248 H HN 0.467 nan 8.280 nan 0.000 0.564 249 H N -0.075 119.095 119.070 0.165 0.000 2.592 249 H HA -0.125 4.431 4.556 -0.000 0.000 0.323 249 H C -0.969 174.419 175.328 0.099 0.000 1.117 249 H CA 0.118 56.235 56.048 0.115 0.000 1.120 249 H CB -1.399 28.419 29.762 0.092 0.000 1.561 249 H HN 0.209 nan 8.280 nan 0.000 0.409 250 V N 1.735 121.749 119.914 0.166 0.000 2.604 250 V HA 0.530 4.650 4.120 -0.000 0.000 0.305 250 V C 0.080 176.232 176.094 0.097 0.000 1.043 250 V CA -0.734 61.639 62.300 0.121 0.000 0.888 250 V CB 2.400 34.280 31.823 0.095 0.000 0.995 250 V HN 0.321 nan 8.190 nan 0.000 0.429 251 L N 5.074 126.345 121.223 0.080 0.000 2.470 251 L HA 0.747 5.087 4.340 -0.000 0.000 0.268 251 L C -1.503 175.387 176.870 0.034 0.000 0.964 251 L CA -0.415 54.462 54.840 0.061 0.000 0.839 251 L CB 2.065 44.176 42.059 0.085 0.000 1.276 251 L HN 0.467 nan 8.230 nan 0.000 0.403 252 V N 4.926 124.841 119.914 0.001 0.000 2.409 252 V HA 0.887 5.007 4.120 -0.000 0.000 0.291 252 V C 0.433 176.504 176.094 -0.038 0.000 1.020 252 V CA 0.170 62.464 62.300 -0.011 0.000 0.848 252 V CB 0.893 32.702 31.823 -0.023 0.000 0.990 252 V HN 0.958 nan 8.190 nan 0.000 0.430 253 G N 2.135 110.926 108.800 -0.014 0.000 3.003 253 G HA2 0.749 4.709 3.960 -0.000 0.000 0.243 253 G HA3 0.749 4.709 3.960 -0.000 0.000 0.243 253 G C 0.380 175.284 174.900 0.006 0.000 1.176 253 G CA 0.391 45.476 45.100 -0.025 0.000 0.812 253 G HN 1.371 nan 8.290 nan 0.000 0.584 254 G N -0.429 108.388 108.800 0.028 0.000 2.622 254 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.307 254 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.307 254 G C 0.465 175.366 174.900 0.002 0.000 1.226 254 G CA 0.787 45.928 45.100 0.070 0.000 0.997 254 G HN 1.077 nan 8.290 nan 0.000 0.551 255 H N 1.297 120.406 119.070 0.064 0.000 2.510 255 H HA 0.530 5.086 4.556 -0.000 0.000 0.266 255 H C 1.288 176.670 175.328 0.091 0.000 1.146 255 H CA 0.280 56.380 56.048 0.086 0.000 0.993 255 H CB -0.009 29.801 29.762 0.079 0.000 1.727 255 H HN 0.806 nan 8.280 nan 0.000 0.590 256 A N 1.260 124.153 122.820 0.121 0.000 2.466 256 A HA 0.165 4.485 4.320 -0.000 0.000 0.238 256 A C 0.263 177.879 177.584 0.052 0.000 1.074 256 A CA 0.174 52.261 52.037 0.083 0.000 0.774 256 A CB 0.525 19.554 19.000 0.048 0.000 1.015 256 A HN 0.530 nan 8.150 nan 0.000 0.498 257 E N 0.911 121.132 120.200 0.035 0.000 2.265 257 E HA 0.501 4.851 4.350 -0.000 0.000 0.262 257 E C -1.816 174.780 176.600 -0.007 0.000 0.889 257 E CA -0.440 55.967 56.400 0.011 0.000 0.789 257 E CB 1.588 31.294 29.700 0.010 0.000 1.221 257 E HN 0.403 nan 8.360 nan 0.000 0.414 258 V N 5.191 125.095 119.914 -0.017 0.000 2.357 258 V HA 0.584 4.704 4.120 -0.000 0.000 0.284 258 V C 0.172 176.245 176.094 -0.035 0.000 1.018 258 V CA -0.500 61.785 62.300 -0.025 0.000 0.841 258 V CB 1.204 33.013 31.823 -0.023 0.000 0.991 258 V HN 0.678 nan 8.190 nan 0.000 0.437 259 R N 2.060 122.535 120.500 -0.041 0.000 2.962 259 R HA 0.853 5.193 4.340 -0.000 0.000 0.256 259 R C 0.673 176.942 176.300 -0.052 0.000 1.199 259 R CA -0.225 55.847 56.100 -0.047 0.000 1.012 259 R CB 1.627 31.901 30.300 -0.044 0.000 1.289 259 R HN 0.929 nan 8.270 nan 0.000 0.462 260 G N -0.311 108.458 108.800 -0.052 0.000 2.552 260 G HA2 0.160 4.120 3.960 -0.000 0.000 0.267 260 G HA3 0.160 4.120 3.960 -0.000 0.000 0.267 260 G C 0.037 174.905 174.900 -0.052 0.000 1.174 260 G CA -0.108 44.961 45.100 -0.052 0.000 0.955 260 G HN 1.419 nan 8.290 nan 0.000 0.546 261 G N -0.899 107.872 108.800 -0.050 0.000 2.375 261 G HA2 0.537 4.497 3.960 -0.000 0.000 0.663 261 G HA3 0.537 4.497 3.960 -0.000 0.000 0.663 261 G C -3.120 171.754 174.900 -0.043 0.000 1.391 261 G CA 0.431 45.501 45.100 -0.050 0.000 0.949 261 G HN 1.246 nan 8.290 nan 0.000 0.646 262 P HA 0.626 nan 4.420 nan 0.000 0.284 262 P C -0.346 176.930 177.300 -0.040 0.000 1.253 262 P CA -0.349 62.723 63.100 -0.045 0.000 0.800 262 P CB 1.442 33.117 31.700 -0.043 0.000 0.961 263 I N 3.003 123.550 120.570 -0.040 0.000 2.493 263 I HA 0.412 4.582 4.170 -0.000 0.000 0.298 263 I C -0.268 175.837 176.117 -0.021 0.000 0.998 263 I CA -1.087 60.195 61.300 -0.030 0.000 1.137 263 I CB 2.039 40.021 38.000 -0.030 0.000 1.310 263 I HN 0.213 nan 8.210 nan 0.000 0.445 264 L N 7.394 128.611 121.223 -0.010 0.000 2.438 264 L HA 0.591 4.931 4.340 -0.000 0.000 0.270 264 L C -1.658 175.227 176.870 0.025 0.000 0.972 264 L CA -0.208 54.636 54.840 0.007 0.000 0.831 264 L CB 1.685 43.746 42.059 0.002 0.000 1.273 264 L HN 0.394 nan 8.230 nan 0.000 0.405 265 L N 4.124 125.372 121.223 0.041 0.000 2.362 265 L HA 0.720 5.060 4.340 -0.000 0.000 0.275 265 L C -1.294 175.629 176.870 0.087 0.000 0.998 265 L CA -0.603 54.272 54.840 0.058 0.000 0.820 265 L CB 1.956 44.045 42.059 0.049 0.000 1.270 265 L HN 0.637 nan 8.230 nan 0.000 0.415 266 D N 1.439 121.902 120.400 0.105 0.000 2.663 266 D HA 0.260 4.900 4.640 -0.000 0.000 0.233 266 D C -1.130 175.256 176.300 0.144 0.000 1.240 266 D CA -0.031 54.055 54.000 0.144 0.000 0.774 266 D CB 1.635 42.531 40.800 0.160 0.000 1.443 266 D HN 0.519 nan 8.370 nan 0.000 0.441 267 D N 2.574 123.082 120.400 0.180 0.000 3.026 267 D HA -0.198 4.442 4.640 -0.000 0.000 0.248 267 D C -1.012 175.372 176.300 0.141 0.000 1.100 267 D CA 0.969 55.065 54.000 0.159 0.000 0.855 267 D CB -0.634 40.224 40.800 0.098 0.000 1.011 267 D HN 0.727 nan 8.370 nan 0.000 0.423 268 R N -1.161 119.451 120.500 0.187 0.000 2.855 268 R HA -0.111 4.229 4.340 -0.000 0.000 0.288 268 R C -0.888 175.467 176.300 0.093 0.000 0.942 268 R CA 0.853 57.029 56.100 0.127 0.000 0.705 268 R CB -1.567 28.765 30.300 0.053 0.000 1.791 268 R HN 0.126 nan 8.270 nan 0.000 0.478 269 V N 3.132 123.107 119.914 0.101 0.000 2.531 269 V HA 0.532 4.652 4.120 -0.000 0.000 0.301 269 V C -0.441 175.695 176.094 0.069 0.000 1.034 269 V CA -0.858 61.487 62.300 0.076 0.000 0.865 269 V CB 1.919 33.787 31.823 0.076 0.000 0.995 269 V HN 0.343 nan 8.190 nan 0.000 0.424 270 L N 6.933 128.189 121.223 0.055 0.000 2.343 270 L HA 0.713 5.053 4.340 -0.000 0.000 0.278 270 L C -0.951 175.943 176.870 0.040 0.000 0.996 270 L CA 0.102 54.972 54.840 0.049 0.000 0.831 270 L CB 1.256 43.343 42.059 0.047 0.000 1.232 270 L HN 0.585 nan 8.230 nan 0.000 0.413 271 I N 5.965 126.557 120.570 0.037 0.000 2.410 271 I HA 0.487 4.657 4.170 -0.000 0.000 0.286 271 I C -0.133 176.004 176.117 0.033 0.000 1.009 271 I CA -0.182 61.138 61.300 0.033 0.000 1.111 271 I CB 1.440 39.456 38.000 0.027 0.000 1.262 271 I HN 0.804 nan 8.210 nan 0.000 0.443 272 E N 4.454 124.677 120.200 0.039 0.000 2.249 272 E HA 0.707 5.057 4.350 -0.000 0.000 0.170 272 E C 0.563 177.196 176.600 0.056 0.000 0.969 272 E CA -0.584 55.844 56.400 0.046 0.000 0.844 272 E CB 0.505 30.230 29.700 0.042 0.000 2.113 272 E HN 0.535 nan 8.360 nan 0.000 0.438 273 G N 0.673 109.500 108.800 0.045 0.000 2.611 273 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.301 273 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.301 273 G C 0.425 175.361 174.900 0.060 0.000 1.233 273 G CA 0.708 45.810 45.100 0.004 0.000 0.993 273 G HN 0.654 nan 8.290 nan 0.000 0.553 274 H N 1.487 120.583 119.070 0.043 0.000 2.586 274 H HA 0.553 5.109 4.556 -0.000 0.000 0.273 274 H C 1.778 177.121 175.328 0.024 0.000 0.997 274 H CA 0.679 56.746 56.048 0.032 0.000 1.177 274 H CB -0.475 29.284 29.762 -0.005 0.000 1.471 274 H HN 0.904 nan 8.280 nan 0.000 0.538 275 A N 1.034 123.937 122.820 0.139 0.000 2.598 275 A HA 0.001 4.321 4.320 -0.000 0.000 0.239 275 A C 0.469 178.083 177.584 0.050 0.000 1.032 275 A CA 0.483 52.565 52.037 0.074 0.000 0.760 275 A CB -0.442 18.589 19.000 0.052 0.000 0.946 275 A HN 0.542 nan 8.150 nan 0.000 0.512 276 C N 5.931 125.242 119.300 0.018 0.000 2.322 276 C HA 0.653 5.113 4.460 -0.000 0.000 0.324 276 C C -0.665 174.311 174.990 -0.024 0.000 1.249 276 C CA -0.914 58.100 59.018 -0.007 0.000 1.453 276 C CB -0.650 27.076 27.740 -0.025 0.000 2.145 276 C HN 0.640 nan 8.230 nan 0.000 0.466 277 I N 6.163 126.717 120.570 -0.026 0.000 2.355 277 I HA 0.457 4.627 4.170 -0.000 0.000 0.288 277 I C -0.181 175.903 176.117 -0.055 0.000 0.999 277 I CA 0.172 61.450 61.300 -0.037 0.000 1.163 277 I CB 1.022 39.010 38.000 -0.021 0.000 1.316 277 I HN 0.763 nan 8.210 nan 0.000 0.454 278 Q N 4.719 124.469 119.800 -0.084 0.000 2.274 278 Q HA 0.633 4.973 4.340 -0.000 0.000 0.268 278 Q C -0.390 175.539 176.000 -0.118 0.000 1.015 278 Q CA -0.373 55.371 55.803 -0.098 0.000 0.775 278 Q CB 2.549 31.218 28.738 -0.115 0.000 1.256 278 Q HN 0.978 nan 8.270 nan 0.000 0.442 279 G N 2.463 111.212 108.800 -0.086 0.000 2.373 279 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.634 279 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.634 279 G C -1.320 173.548 174.900 -0.054 0.000 1.267 279 G CA -0.512 44.541 45.100 -0.077 0.000 1.008 279 G HN 0.683 nan 8.290 nan 0.000 0.497 280 E N 0.088 120.262 120.200 -0.042 0.000 1.944 280 E HA 0.486 4.836 4.350 -0.000 0.000 0.272 280 E C -0.011 176.572 176.600 -0.029 0.000 1.195 280 E CA -0.253 56.127 56.400 -0.033 0.000 0.926 280 E CB -0.271 29.415 29.700 -0.024 0.000 1.051 280 E HN 0.476 nan 8.360 nan 0.000 0.404 281 I N 4.794 125.347 120.570 -0.029 0.000 2.533 281 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 281 I C -1.078 175.030 176.117 -0.015 0.000 1.056 281 I CA -1.315 59.976 61.300 -0.015 0.000 1.057 281 I CB 1.723 39.715 38.000 -0.012 0.000 1.240 281 I HN 0.452 nan 8.210 nan 0.000 0.423 282 L N 8.136 129.351 121.223 -0.013 0.000 2.280 282 L HA 0.641 4.981 4.340 -0.000 0.000 0.287 282 L C -1.027 175.896 176.870 0.087 0.000 1.023 282 L CA -0.045 54.776 54.840 -0.032 0.000 0.819 282 L CB 0.819 42.735 42.059 -0.237 0.000 1.212 282 L HN 0.409 nan 8.230 nan 0.000 0.420 283 I N 5.511 126.129 120.570 0.079 0.000 2.436 283 I HA 0.550 4.720 4.170 -0.000 0.000 0.289 283 I C -0.683 175.497 176.117 0.105 0.000 1.010 283 I CA -0.396 60.965 61.300 0.103 0.000 1.098 283 I CB 1.804 39.843 38.000 0.065 0.000 1.266 283 I HN 0.737 nan 8.210 nan 0.000 0.434 284 E N 5.858 126.129 120.200 0.119 0.000 2.407 284 E HA 0.517 4.867 4.350 -0.000 0.000 0.279 284 E C -0.882 175.768 176.600 0.083 0.000 1.012 284 E CA -1.212 55.253 56.400 0.108 0.000 0.800 284 E CB 1.690 31.469 29.700 0.132 0.000 1.276 284 E HN 0.394 nan 8.360 nan 0.000 0.452 285 R N 1.825 122.370 120.500 0.075 0.000 2.288 285 R HA -0.186 4.154 4.340 -0.000 0.000 0.345 285 R C -0.991 175.332 176.300 0.039 0.000 1.094 285 R CA 1.108 57.239 56.100 0.052 0.000 0.897 285 R CB -1.312 29.012 30.300 0.040 0.000 2.636 285 R HN 0.981 nan 8.270 nan 0.000 0.491 286 Q N -1.091 118.732 119.800 0.039 0.000 2.439 286 Q HA -0.228 4.112 4.340 -0.000 0.000 0.325 286 Q C -0.569 175.448 176.000 0.027 0.000 1.372 286 Q CA 1.212 57.032 55.803 0.028 0.000 0.909 286 Q CB -0.615 28.131 28.738 0.013 0.000 1.167 286 Q HN 0.364 nan 8.270 nan 0.000 0.418 287 V N 0.737 120.673 119.914 0.037 0.000 2.513 287 V HA 0.451 4.571 4.120 -0.000 0.000 0.299 287 V C 0.161 176.275 176.094 0.034 0.000 1.035 287 V CA -0.417 61.902 62.300 0.033 0.000 0.889 287 V CB 1.823 33.669 31.823 0.039 0.000 0.988 287 V HN 0.344 nan 8.190 nan 0.000 0.440 288 E N 4.976 125.192 120.200 0.028 0.000 2.199 288 E HA 0.644 4.994 4.350 -0.000 0.000 0.265 288 E C -1.663 174.952 176.600 0.026 0.000 0.882 288 E CA -0.627 55.790 56.400 0.028 0.000 0.759 288 E CB 1.728 31.442 29.700 0.024 0.000 1.148 288 E HN 0.680 nan 8.360 nan 0.000 0.412 289 I N 4.105 124.692 120.570 0.029 0.000 2.468 289 I HA 0.327 4.497 4.170 -0.000 0.000 0.285 289 I C -0.164 175.972 176.117 0.032 0.000 1.039 289 I CA -0.419 60.897 61.300 0.028 0.000 1.074 289 I CB 1.638 39.654 38.000 0.026 0.000 1.228 289 I HN 0.665 nan 8.210 nan 0.000 0.436 290 S N 3.805 119.523 115.700 0.032 0.000 3.287 290 S HA 0.936 5.406 4.470 -0.000 0.000 0.324 290 S C 0.251 174.874 174.600 0.039 0.000 1.205 290 S CA -0.189 58.032 58.200 0.035 0.000 1.020 290 S CB 1.113 64.328 63.200 0.025 0.000 1.398 290 S HN 1.268 nan 8.310 nan 0.000 0.679 291 G N 1.514 110.332 108.800 0.030 0.000 2.547 291 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.271 291 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.271 291 G C -0.083 174.874 174.900 0.095 0.000 1.209 291 G CA 0.269 45.392 45.100 0.037 0.000 0.959 291 G HN 0.909 nan 8.290 nan 0.000 0.563 292 R N 0.888 121.445 120.500 0.095 0.000 2.552 292 R HA 0.546 4.886 4.340 -0.000 0.000 0.314 292 R C 1.099 177.432 176.300 0.055 0.000 1.041 292 R CA 0.349 56.515 56.100 0.109 0.000 1.076 292 R CB 0.322 30.674 30.300 0.087 0.000 1.290 292 R HN 0.862 nan 8.270 nan 0.000 0.563 293 A N 1.352 124.202 122.820 0.049 0.000 2.520 293 A HA 0.478 4.798 4.320 -0.000 0.000 0.235 293 A C 0.108 177.702 177.584 0.017 0.000 1.065 293 A CA 0.085 52.139 52.037 0.029 0.000 0.764 293 A CB 0.303 19.319 19.000 0.026 0.000 1.002 293 A HN 0.360 nan 8.150 nan 0.000 0.502 294 A N 1.693 124.515 122.820 0.003 0.000 2.359 294 A HA 0.603 4.923 4.320 -0.000 0.000 0.303 294 A C -0.934 176.633 177.584 -0.029 0.000 1.066 294 A CA -0.400 51.627 52.037 -0.017 0.000 0.730 294 A CB 1.464 20.451 19.000 -0.021 0.000 1.211 294 A HN 1.210 nan 8.150 nan 0.000 0.439 295 V N 4.566 124.453 119.914 -0.046 0.000 2.289 295 V HA 0.347 4.467 4.120 -0.000 0.000 0.272 295 V C -0.636 175.391 176.094 -0.112 0.000 1.026 295 V CA 0.053 62.320 62.300 -0.056 0.000 0.807 295 V CB 0.330 32.136 31.823 -0.029 0.000 1.044 295 V HN 0.724 nan 8.190 nan 0.000 0.443 296 I N 3.549 124.008 120.570 -0.185 0.000 2.389 296 I HA 0.689 4.859 4.170 -0.000 0.000 0.288 296 I C 0.433 176.300 176.117 -0.416 0.000 0.999 296 I CA -0.649 60.442 61.300 -0.348 0.000 1.129 296 I CB 1.957 39.628 38.000 -0.549 0.000 1.288 296 I HN 0.541 nan 8.210 nan 0.000 0.444 297 A N 6.934 129.574 122.820 -0.300 0.000 2.341 297 A HA 0.557 4.877 4.320 -0.000 0.000 0.326 297 A C -0.536 176.938 177.584 -0.184 0.000 1.402 297 A CA -0.375 51.556 52.037 -0.176 0.000 0.957 297 A CB -0.359 18.596 19.000 -0.076 0.000 1.151 297 A HN 0.524 nan 8.150 nan 0.000 0.533 298 F N 2.663 122.612 119.950 -0.001 0.000 2.538 298 F HA 0.057 4.584 4.527 -0.000 0.000 0.382 298 F C 1.178 176.975 175.800 -0.005 0.000 1.069 298 F CA 0.951 58.949 58.000 -0.004 0.000 1.138 298 F CB -0.345 38.653 39.000 -0.003 0.000 1.068 298 F HN 0.875 nan 8.300 nan 0.000 0.556 299 D N 0.422 120.910 120.400 0.147 0.000 4.054 299 D HA -0.418 4.222 4.640 -0.000 0.000 0.490 299 D C 1.832 178.169 176.300 0.062 0.000 1.378 299 D CA 2.375 56.425 54.000 0.082 0.000 1.393 299 D CB -0.635 40.216 40.800 0.084 0.000 0.330 299 D HN 0.685 nan 8.370 nan 0.000 0.823 300 D N 0.887 121.332 120.400 0.075 0.000 2.123 300 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 300 D C 0.288 176.617 176.300 0.050 0.000 0.976 300 D CA 0.627 54.657 54.000 0.051 0.000 0.831 300 D CB -0.146 40.681 40.800 0.045 0.000 0.974 300 D HN 0.479 nan 8.370 nan 0.000 0.469 301 N N -0.518 118.226 118.700 0.074 0.000 2.326 301 N HA 0.105 4.845 4.740 -0.000 0.000 0.239 301 N C -0.306 175.226 175.510 0.036 0.000 1.301 301 N CA 0.296 53.383 53.050 0.063 0.000 0.909 301 N CB 0.795 39.339 38.487 0.096 0.000 1.156 301 N HN -0.055 nan 8.380 nan 0.000 0.462 302 T N 0.633 115.207 114.554 0.032 0.000 2.906 302 T HA 0.565 4.915 4.350 -0.000 0.000 0.295 302 T C -0.766 173.953 174.700 0.032 0.000 1.061 302 T CA -0.487 61.625 62.100 0.020 0.000 1.000 302 T CB 1.150 70.028 68.868 0.017 0.000 1.103 302 T HN 0.248 nan 8.240 nan 0.000 0.486 303 I N 1.925 122.513 120.570 0.030 0.000 2.534 303 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 303 I C -0.700 175.482 176.117 0.108 0.000 1.077 303 I CA -0.716 60.617 61.300 0.056 0.000 1.051 303 I CB 2.095 40.111 38.000 0.026 0.000 1.234 303 I HN 0.636 nan 8.210 nan 0.000 0.425 304 H N 7.190 126.263 119.070 0.005 0.000 2.708 304 H HA 0.594 5.150 4.556 -0.000 0.000 0.320 304 H C -1.609 173.724 175.328 0.009 0.000 0.991 304 H CA -0.748 55.305 56.048 0.008 0.000 1.243 304 H CB 1.264 31.032 29.762 0.011 0.000 1.446 304 H HN 0.445 nan 8.280 nan 0.000 0.502 305 L N 5.788 127.149 121.223 0.229 0.000 2.313 305 L HA 0.519 4.859 4.340 -0.000 0.000 0.283 305 L C -0.263 176.634 176.870 0.043 0.000 1.013 305 L CA -0.617 54.257 54.840 0.058 0.000 0.816 305 L CB 1.941 44.036 42.059 0.059 0.000 1.236 305 L HN 0.529 nan 8.230 nan 0.000 0.419 306 R N 1.473 121.930 120.500 -0.071 0.000 2.574 306 R HA 0.653 4.993 4.340 -0.000 0.000 0.288 306 R C -0.328 175.954 176.300 -0.031 0.000 1.004 306 R CA -0.380 55.693 56.100 -0.046 0.000 0.895 306 R CB 2.091 32.311 30.300 -0.133 0.000 1.191 306 R HN 0.752 nan 8.270 nan 0.000 0.444 307 G N 2.659 111.458 108.800 -0.001 0.000 2.695 307 G HA2 0.447 4.407 3.960 -0.000 0.000 0.213 307 G HA3 0.447 4.407 3.960 -0.000 0.000 0.213 307 G C -2.271 172.626 174.900 -0.004 0.000 1.406 307 G CA -0.914 44.185 45.100 -0.001 0.000 1.049 307 G HN 0.514 nan 8.290 nan 0.000 0.573 308 P HA 0.211 nan 4.420 nan 0.000 0.266 308 P C -0.794 176.507 177.300 0.001 0.000 1.195 308 P CA 0.464 63.566 63.100 0.003 0.000 0.768 308 P CB 1.176 32.877 31.700 0.001 0.000 0.838 309 K N 1.141 121.545 120.400 0.006 0.000 2.598 309 K HA 0.399 4.719 4.320 -0.000 0.000 0.271 309 K C -2.061 174.545 176.600 0.010 0.000 0.947 309 K CA -0.751 55.539 56.287 0.005 0.000 0.854 309 K CB 1.755 34.256 32.500 0.002 0.000 1.401 309 K HN 0.143 nan 8.250 nan 0.000 0.415 310 V N 4.713 124.633 119.914 0.009 0.000 2.487 310 V HA 0.527 4.647 4.120 -0.000 0.000 0.298 310 V C -0.639 175.462 176.094 0.012 0.000 1.028 310 V CA -0.861 61.446 62.300 0.012 0.000 0.860 310 V CB 1.534 33.364 31.823 0.011 0.000 0.991 310 V HN 0.554 nan 8.190 nan 0.000 0.427 311 I N 5.754 126.334 120.570 0.016 0.000 2.410 311 I HA 0.563 4.733 4.170 -0.000 0.000 0.286 311 I C -0.198 175.931 176.117 0.019 0.000 1.009 311 I CA -0.236 61.073 61.300 0.016 0.000 1.111 311 I CB 1.261 39.270 38.000 0.016 0.000 1.262 311 I HN 0.913 nan 8.210 nan 0.000 0.443 312 N N 3.741 122.452 118.700 0.018 0.000 3.649 312 N HA 0.606 5.346 4.740 -0.000 0.000 0.342 312 N C 0.723 176.246 175.510 0.021 0.000 1.609 312 N CA 0.023 53.086 53.050 0.021 0.000 0.692 312 N CB -0.125 38.373 38.487 0.018 0.000 2.712 312 N HN 0.556 nan 8.380 nan 0.000 0.598 313 G N 0.336 109.149 108.800 0.021 0.000 2.702 313 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.342 313 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.342 313 G C -0.085 174.831 174.900 0.026 0.000 1.258 313 G CA 1.260 46.373 45.100 0.021 0.000 0.990 313 G HN 0.788 nan 8.290 nan 0.000 0.548 314 E N 1.342 121.554 120.200 0.020 0.000 2.869 314 E HA 0.320 4.670 4.350 -0.000 0.000 0.207 314 E C -0.899 175.712 176.600 0.017 0.000 0.986 314 E CA -0.273 56.139 56.400 0.019 0.000 1.131 314 E CB 0.346 30.056 29.700 0.016 0.000 1.098 314 E HN 0.443 nan 8.360 nan 0.000 0.459 315 D N 1.768 122.178 120.400 0.017 0.000 2.493 315 D HA 0.002 4.642 4.640 -0.000 0.000 0.240 315 D C 0.021 176.329 176.300 0.015 0.000 1.142 315 D CA 0.603 54.612 54.000 0.015 0.000 0.872 315 D CB 0.531 41.339 40.800 0.015 0.000 1.173 315 D HN 0.011 nan 8.370 nan 0.000 0.467 316 R N 3.327 123.837 120.500 0.016 0.000 2.472 316 R HA 0.271 4.611 4.340 -0.000 0.000 0.294 316 R C -1.339 174.973 176.300 0.020 0.000 1.243 316 R CA -0.595 55.516 56.100 0.017 0.000 1.023 316 R CB 0.294 30.610 30.300 0.027 0.000 1.157 316 R HN 0.295 nan 8.270 nan 0.000 0.530 317 I N 4.688 125.263 120.570 0.008 0.000 2.321 317 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 317 I C 1.333 177.452 176.117 0.003 0.000 0.998 317 I CA -0.319 60.987 61.300 0.011 0.000 1.227 317 I CB 1.338 39.341 38.000 0.006 0.000 1.368 317 I HN 0.689 nan 8.210 nan 0.000 0.466 318 T N 3.014 117.589 114.554 0.035 0.000 3.010 318 T HA 0.311 4.660 4.350 -0.000 0.000 0.257 318 T C 0.536 175.273 174.700 0.061 0.000 1.020 318 T CA -0.215 61.919 62.100 0.056 0.000 0.938 318 T CB 0.355 69.330 68.868 0.178 0.000 1.049 318 T HN 0.629 nan 8.240 nan 0.000 0.522 319 R N -0.433 120.094 120.500 0.046 0.000 2.747 319 R HA 0.678 5.017 4.340 -0.000 0.000 0.272 319 R C -0.887 175.434 176.300 0.035 0.000 1.032 319 R CA -0.767 55.361 56.100 0.045 0.000 0.896 319 R CB -0.230 30.102 30.300 0.054 0.000 1.253 319 R HN -0.093 nan 8.270 nan 0.000 0.461 320 T N 0.000 114.577 114.554 0.039 0.000 3.816 320 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 320 T CA 0.000 62.119 62.100 0.031 0.000 1.349 320 T CB 0.000 68.896 68.868 0.046 0.000 0.612 320 T HN 0.000 nan 8.240 nan 0.000 0.658