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 1gc1_1_L DATA FIRST_RESID 1 DATA SEQUENCE ELELTQSPAT LSVSPGERAT LScRASESVS SDLAWYQQKP GQAPRLLIYG DATA SEQUENCE ASTRATGVPA RFSGSGSGAE FTLTISSLQS EDFAVYYcQQ YNNWPPRYTF DATA SEQUENCE GQGTRLEIKR TVAAPSVFIF PPSDEQLKSG TASVVcLLNN FYPREAKVQW DATA SEQUENCE KVDNALQSGN SQESVTEQDS KDSTYSLSST LTLSKADYEK HKVYAcEVTH DATA SEQUENCE QGLSSPVTKS FNR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.615 176.600 0.025 0.000 1.382 1 E CA 0.000 56.409 56.400 0.016 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 L N 2.332 123.573 121.223 0.031 0.000 2.361 2 L HA 0.278 4.618 4.340 -0.000 0.000 0.278 2 L C 0.202 177.092 176.870 0.034 0.000 1.113 2 L CA 0.870 55.730 54.840 0.033 0.000 0.849 2 L CB 1.018 43.095 42.059 0.031 0.000 1.155 2 L HN 0.254 nan 8.230 nan 0.000 0.452 3 E N 5.457 125.680 120.200 0.038 0.000 2.109 3 E HA 0.341 4.691 4.350 -0.000 0.000 0.278 3 E C -1.227 175.404 176.600 0.051 0.000 0.954 3 E CA -0.567 55.859 56.400 0.044 0.000 0.779 3 E CB 1.068 30.792 29.700 0.041 0.000 1.093 3 E HN 0.489 nan 8.360 nan 0.000 0.401 4 L N 2.968 124.224 121.223 0.054 0.000 2.334 4 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 4 L C 0.044 176.961 176.870 0.079 0.000 1.036 4 L CA -0.490 54.386 54.840 0.059 0.000 0.807 4 L CB 1.970 44.045 42.059 0.026 0.000 1.231 4 L HN 0.440 nan 8.230 nan 0.000 0.438 5 T N 1.276 115.883 114.554 0.088 0.000 2.971 5 T HA 0.337 4.687 4.350 -0.000 0.000 0.304 5 T C -0.956 173.816 174.700 0.120 0.000 1.038 5 T CA -0.752 61.408 62.100 0.101 0.000 1.007 5 T CB 1.830 70.751 68.868 0.088 0.000 1.055 5 T HN 0.448 nan 8.240 nan 0.000 0.451 6 Q N 1.660 121.542 119.800 0.137 0.000 2.347 6 Q HA 0.446 4.786 4.340 -0.000 0.000 0.262 6 Q C 0.647 176.737 176.000 0.149 0.000 0.980 6 Q CA -0.618 55.290 55.803 0.174 0.000 0.867 6 Q CB 1.701 30.564 28.738 0.208 0.000 1.242 6 Q HN 0.644 nan 8.270 nan 0.000 0.453 7 S N 3.050 118.838 115.700 0.146 0.000 2.398 7 S HA -0.060 4.410 4.470 -0.000 0.000 0.220 7 S C -1.342 173.317 174.600 0.098 0.000 1.038 7 S CA 0.946 59.213 58.200 0.111 0.000 1.080 7 S CB -0.981 62.280 63.200 0.102 0.000 1.039 7 S HN 0.660 nan 8.310 nan 0.000 0.419 8 P HA 0.348 nan 4.420 nan 0.000 0.274 8 P C 0.032 177.387 177.300 0.092 0.000 1.291 8 P CA 0.132 63.283 63.100 0.084 0.000 0.815 8 P CB 1.167 32.913 31.700 0.077 0.000 0.897 9 A N 4.400 127.268 122.820 0.079 0.000 1.940 9 A HA -0.030 4.289 4.320 -0.000 0.000 0.219 9 A C 0.848 178.476 177.584 0.074 0.000 1.176 9 A CA 1.338 53.421 52.037 0.076 0.000 0.631 9 A CB -0.643 18.394 19.000 0.062 0.000 0.814 9 A HN 0.577 nan 8.150 nan 0.000 0.446 10 T N -1.078 113.517 114.554 0.069 0.000 2.991 10 T HA 0.536 4.886 4.350 -0.000 0.000 0.303 10 T C -1.153 173.593 174.700 0.077 0.000 1.015 10 T CA -0.399 61.745 62.100 0.073 0.000 1.007 10 T CB 1.658 70.559 68.868 0.054 0.000 1.034 10 T HN 0.157 nan 8.240 nan 0.000 0.446 11 L N 2.665 123.943 121.223 0.091 0.000 2.305 11 L HA 0.681 5.021 4.340 -0.000 0.000 0.284 11 L C -0.488 176.441 176.870 0.098 0.000 1.013 11 L CA -0.140 54.748 54.840 0.081 0.000 0.819 11 L CB 1.783 43.881 42.059 0.065 0.000 1.227 11 L HN 0.719 nan 8.230 nan 0.000 0.417 12 S N 4.608 120.365 115.700 0.095 0.000 2.448 12 S HA 0.700 5.170 4.470 -0.000 0.000 0.320 12 S C -0.630 174.025 174.600 0.092 0.000 1.071 12 S CA -0.624 57.652 58.200 0.127 0.000 1.113 12 S CB 0.888 64.181 63.200 0.156 0.000 0.972 12 S HN 0.526 nan 8.310 nan 0.000 0.465 13 V N 0.669 120.630 119.914 0.078 0.000 2.789 13 V HA 0.734 4.854 4.120 -0.000 0.000 0.311 13 V C 0.141 176.248 176.094 0.022 0.000 1.073 13 V CA -0.955 61.368 62.300 0.038 0.000 0.921 13 V CB 1.742 33.572 31.823 0.013 0.000 1.009 13 V HN 0.608 nan 8.190 nan 0.000 0.426 14 S N 4.143 119.844 115.700 0.001 0.000 2.528 14 S HA 0.497 4.967 4.470 -0.000 0.000 0.277 14 S C -2.263 172.323 174.600 -0.022 0.000 1.297 14 S CA -0.870 57.318 58.200 -0.020 0.000 1.052 14 S CB 0.501 63.686 63.200 -0.025 0.000 0.917 14 S HN 0.812 nan 8.310 nan 0.000 0.492 15 P HA 0.189 nan 4.420 nan 0.000 0.264 15 P C 0.927 178.211 177.300 -0.028 0.000 1.183 15 P CA 1.059 64.146 63.100 -0.021 0.000 0.763 15 P CB 0.217 31.902 31.700 -0.024 0.000 0.807 16 G N 1.339 110.120 108.800 -0.032 0.000 2.268 16 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.240 16 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.240 16 G C 0.445 175.317 174.900 -0.046 0.000 1.010 16 G CA 0.125 45.202 45.100 -0.038 0.000 0.618 16 G HN 0.547 nan 8.290 nan 0.000 0.516 17 E N 0.061 120.234 120.200 -0.044 0.000 2.855 17 E HA 0.656 5.005 4.350 -0.000 0.000 0.259 17 E C 0.827 177.386 176.600 -0.068 0.000 1.390 17 E CA -0.496 55.876 56.400 -0.047 0.000 1.069 17 E CB 0.304 29.983 29.700 -0.035 0.000 1.172 17 E HN 0.427 nan 8.360 nan 0.000 0.668 18 R N -0.295 120.164 120.500 -0.069 0.000 2.532 18 R HA 0.699 5.039 4.340 -0.000 0.000 0.295 18 R C -1.647 174.597 176.300 -0.093 0.000 0.968 18 R CA -0.545 55.499 56.100 -0.093 0.000 0.916 18 R CB 1.392 31.642 30.300 -0.083 0.000 1.124 18 R HN 0.412 nan 8.270 nan 0.000 0.463 19 A N 2.182 124.923 122.820 -0.132 0.000 2.386 19 A HA 0.604 4.924 4.320 -0.000 0.000 0.311 19 A C -1.149 176.339 177.584 -0.160 0.000 1.068 19 A CA -0.579 51.380 52.037 -0.130 0.000 0.743 19 A CB 2.269 21.183 19.000 -0.144 0.000 1.258 19 A HN 0.648 nan 8.150 nan 0.000 0.429 20 T N 2.566 117.047 114.554 -0.122 0.000 2.949 20 T HA 0.541 4.891 4.350 -0.000 0.000 0.300 20 T C -0.926 173.723 174.700 -0.086 0.000 0.988 20 T CA -0.200 61.826 62.100 -0.124 0.000 0.993 20 T CB 0.323 69.144 68.868 -0.079 0.000 0.984 20 T HN 0.506 nan 8.240 nan 0.000 0.442 21 L N 3.033 124.181 121.223 -0.124 0.000 2.329 21 L HA 0.752 5.092 4.340 -0.000 0.000 0.279 21 L C 0.432 177.382 176.870 0.132 0.000 1.014 21 L CA -1.060 53.777 54.840 -0.005 0.000 0.814 21 L CB 1.873 43.919 42.059 -0.020 0.000 1.257 21 L HN 0.608 nan 8.230 nan 0.000 0.424 22 S N 0.543 116.377 115.700 0.222 0.000 2.549 22 S HA 0.593 5.063 4.470 -0.000 0.000 0.297 22 S C -0.563 174.261 174.600 0.373 0.000 1.115 22 S CA -0.787 57.588 58.200 0.292 0.000 1.059 22 S CB 1.852 65.156 63.200 0.174 0.000 1.046 22 S HN 0.759 nan 8.310 nan 0.000 0.506 23 c N 5.328 124.174 118.600 0.410 0.000 2.478 23 c HA 0.668 5.238 4.570 -0.000 0.000 0.334 23 c C -0.043 174.236 174.090 0.315 0.000 1.106 23 c CA -0.591 55.912 56.329 0.290 0.000 1.363 23 c CB 0.051 42.612 42.510 0.084 0.000 1.941 23 c HN 1.096 nan 8.230 nan 0.000 0.436 24 R N 4.581 125.203 120.500 0.203 0.000 2.596 24 R HA 0.869 5.209 4.340 -0.000 0.000 0.267 24 R C -0.674 175.720 176.300 0.157 0.000 1.026 24 R CA 0.060 56.255 56.100 0.160 0.000 1.087 24 R CB 1.691 32.046 30.300 0.092 0.000 1.132 24 R HN 0.884 nan 8.270 nan 0.000 0.531 25 A N 0.599 123.497 122.820 0.130 0.000 2.454 25 A HA 0.377 4.697 4.320 -0.000 0.000 0.302 25 A C 0.479 178.101 177.584 0.063 0.000 1.079 25 A CA -0.314 51.789 52.037 0.110 0.000 0.731 25 A CB 1.681 20.776 19.000 0.159 0.000 1.299 25 A HN 0.872 nan 8.150 nan 0.000 0.413 26 S N -0.069 115.662 115.700 0.052 0.000 2.470 26 S HA 0.119 4.589 4.470 -0.000 0.000 0.225 26 S C 0.515 175.133 174.600 0.029 0.000 1.006 26 S CA 0.948 59.170 58.200 0.036 0.000 0.934 26 S CB -0.041 63.180 63.200 0.034 0.000 0.778 26 S HN 0.804 nan 8.310 nan 0.000 0.517 27 E N 0.399 120.620 120.200 0.035 0.000 2.410 27 E HA 0.515 4.865 4.350 -0.000 0.000 0.269 27 E C -1.339 175.281 176.600 0.033 0.000 0.937 27 E CA -0.727 55.690 56.400 0.028 0.000 0.793 27 E CB 2.041 31.759 29.700 0.029 0.000 1.314 27 E HN 0.080 nan 8.360 nan 0.000 0.447 28 S N 0.545 116.259 115.700 0.024 0.000 2.528 28 S HA 0.154 4.624 4.470 -0.000 0.000 0.277 28 S C 0.435 175.061 174.600 0.043 0.000 1.297 28 S CA -0.420 57.795 58.200 0.025 0.000 1.052 28 S CB 0.918 64.121 63.200 0.006 0.000 0.917 28 S HN 0.373 nan 8.310 nan 0.000 0.492 29 V N 4.037 124.004 119.914 0.089 0.000 3.644 29 V HA 0.153 4.273 4.120 -0.000 0.000 0.267 29 V C 1.110 177.226 176.094 0.036 0.000 1.277 29 V CA 0.691 63.034 62.300 0.072 0.000 1.096 29 V CB -0.407 31.508 31.823 0.154 0.000 0.828 29 V HN 1.101 nan 8.190 nan 0.000 0.446 30 S N 0.782 116.524 115.700 0.070 0.000 3.447 30 S HA -0.318 4.152 4.470 -0.000 0.000 0.371 30 S C 1.031 175.650 174.600 0.032 0.000 0.951 30 S CA 0.695 58.918 58.200 0.038 0.000 1.269 30 S CB -1.192 62.012 63.200 0.007 0.000 0.919 30 S HN 0.970 nan 8.310 nan 0.000 0.516 31 S N -0.627 115.147 115.700 0.124 0.000 2.261 31 S HA -0.169 4.300 4.470 -0.000 0.000 0.247 31 S C -0.097 174.441 174.600 -0.102 0.000 1.195 31 S CA 1.158 59.409 58.200 0.085 0.000 1.464 31 S CB -1.041 62.188 63.200 0.048 0.000 1.835 31 S HN 0.846 nan 8.310 nan 0.000 0.598 32 D N 1.955 122.168 120.400 -0.312 0.000 2.688 32 D HA 0.278 4.918 4.640 -0.000 0.000 0.228 32 D C -0.264 175.393 176.300 -1.073 0.000 1.116 32 D CA 0.282 53.728 54.000 -0.924 0.000 1.023 32 D CB 0.033 40.182 40.800 -1.085 0.000 1.100 32 D HN 0.260 nan 8.370 nan 0.000 0.487 33 L N 0.977 121.857 121.223 -0.571 0.000 2.370 33 L HA 0.715 5.055 4.340 -0.000 0.000 0.266 33 L C -1.091 175.690 176.870 -0.149 0.000 1.002 33 L CA -0.523 53.983 54.840 -0.557 0.000 0.818 33 L CB 2.026 43.363 42.059 -1.203 0.000 1.325 33 L HN 0.079 nan 8.230 nan 0.000 0.418 34 A N 3.227 125.936 122.820 -0.186 0.000 2.485 34 A HA 0.825 5.145 4.320 -0.000 0.000 0.292 34 A C -2.306 175.061 177.584 -0.362 0.000 1.147 34 A CA -0.512 51.437 52.037 -0.145 0.000 0.750 34 A CB 1.403 20.348 19.000 -0.092 0.000 1.331 34 A HN 0.732 nan 8.150 nan 0.000 0.419 35 W N -0.131 120.973 121.300 -0.326 0.000 2.900 35 W HA 0.630 5.290 4.660 -0.000 0.000 0.336 35 W C -1.605 174.724 176.519 -0.316 0.000 1.064 35 W CA 0.047 57.313 57.345 -0.133 0.000 1.237 35 W CB 1.766 31.220 29.460 -0.011 0.000 1.391 35 W HN 0.619 nan 8.180 nan 0.000 0.468 36 Y N 1.534 122.114 120.300 0.466 0.000 2.446 36 Y HA 0.428 4.978 4.550 -0.000 0.000 0.345 36 Y C 0.019 176.062 175.900 0.237 0.000 0.984 36 Y CA -1.325 56.962 58.100 0.312 0.000 1.058 36 Y CB 2.037 40.674 38.460 0.295 0.000 1.220 36 Y HN 0.268 nan 8.280 nan 0.000 0.455 37 Q N 2.821 122.727 119.800 0.176 0.000 2.316 37 Q HA 0.369 4.708 4.340 -0.000 0.000 0.264 37 Q C -1.471 174.463 176.000 -0.109 0.000 0.987 37 Q CA -0.779 54.914 55.803 -0.184 0.000 0.852 37 Q CB 1.681 30.290 28.738 -0.216 0.000 1.287 37 Q HN 0.805 nan 8.270 nan 0.000 0.448 38 Q N 3.211 122.898 119.800 -0.188 0.000 2.310 38 Q HA 0.343 4.683 4.340 -0.000 0.000 0.270 38 Q C -1.451 174.457 176.000 -0.152 0.000 1.025 38 Q CA -0.696 55.060 55.803 -0.078 0.000 0.772 38 Q CB 1.551 30.343 28.738 0.091 0.000 1.253 38 Q HN 0.409 nan 8.270 nan 0.000 0.450 39 K N 3.502 123.814 120.400 -0.148 0.000 2.090 39 K HA 0.331 4.650 4.320 -0.000 0.000 0.250 39 K C -1.858 174.747 176.600 0.009 0.000 1.004 39 K CA -1.581 54.616 56.287 -0.151 0.000 0.919 39 K CB 0.396 32.791 32.500 -0.176 0.000 1.045 39 K HN 0.332 nan 8.250 nan 0.000 0.471 40 P HA -0.259 nan 4.420 nan 0.000 0.229 40 P C 0.300 177.639 177.300 0.064 0.000 0.791 40 P CA 1.843 65.006 63.100 0.106 0.000 1.091 40 P CB 0.061 31.849 31.700 0.146 0.000 0.715 41 G N -0.973 107.863 108.800 0.059 0.000 3.678 41 G HA2 0.128 4.088 3.960 -0.000 0.000 0.287 41 G HA3 0.128 4.088 3.960 -0.000 0.000 0.287 41 G C -0.149 174.765 174.900 0.022 0.000 1.280 41 G CA -0.037 45.084 45.100 0.035 0.000 1.118 41 G HN 0.323 nan 8.290 nan 0.000 0.563 42 Q N -0.136 119.674 119.800 0.016 0.000 2.345 42 Q HA 0.624 4.964 4.340 -0.000 0.000 0.268 42 Q C -0.127 175.868 176.000 -0.009 0.000 1.054 42 Q CA -0.927 54.878 55.803 0.003 0.000 0.835 42 Q CB 2.468 31.206 28.738 0.000 0.000 1.339 42 Q HN 0.230 nan 8.270 nan 0.000 0.447 43 A N 2.699 125.510 122.820 -0.015 0.000 2.483 43 A HA 0.313 4.633 4.320 -0.000 0.000 0.238 43 A C -2.173 175.404 177.584 -0.011 0.000 1.070 43 A CA -0.744 51.278 52.037 -0.025 0.000 0.770 43 A CB -0.520 18.466 19.000 -0.023 0.000 1.008 43 A HN 0.393 nan 8.150 nan 0.000 0.497 44 P HA 0.217 nan 4.420 nan 0.000 0.269 44 P C -0.510 176.852 177.300 0.103 0.000 1.209 44 P CA 0.193 63.324 63.100 0.052 0.000 0.776 44 P CB 0.421 32.131 31.700 0.018 0.000 0.876 45 R N 2.010 122.586 120.500 0.126 0.000 2.265 45 R HA 0.343 4.683 4.340 -0.000 0.000 0.328 45 R C -0.414 175.977 176.300 0.152 0.000 0.969 45 R CA -0.857 55.298 56.100 0.091 0.000 0.832 45 R CB 0.671 30.966 30.300 -0.007 0.000 1.139 45 R HN 0.472 nan 8.270 nan 0.000 0.457 46 L N 6.459 127.769 121.223 0.144 0.000 2.456 46 L HA 0.061 4.401 4.340 -0.000 0.000 0.277 46 L C 0.103 176.934 176.870 -0.065 0.000 1.124 46 L CA 0.567 55.411 54.840 0.007 0.000 0.880 46 L CB 0.367 42.446 42.059 0.034 0.000 1.192 46 L HN 0.875 nan 8.230 nan 0.000 0.463 47 L N 6.082 127.235 121.223 -0.116 0.000 2.262 47 L HA 0.249 4.589 4.340 -0.000 0.000 0.197 47 L C 0.548 177.396 176.870 -0.037 0.000 1.073 47 L CA 0.670 55.427 54.840 -0.138 0.000 0.800 47 L CB 0.181 42.101 42.059 -0.232 0.000 0.987 47 L HN 0.519 nan 8.230 nan 0.000 0.470 48 I N -1.387 119.195 120.570 0.020 0.000 2.828 48 I HA 0.314 4.484 4.170 -0.000 0.000 0.302 48 I C -1.311 174.893 176.117 0.144 0.000 1.101 48 I CA -0.932 60.416 61.300 0.080 0.000 1.031 48 I CB 2.531 40.589 38.000 0.097 0.000 1.231 48 I HN -0.040 nan 8.210 nan 0.000 0.427 49 Y N 0.949 121.251 120.300 0.003 0.000 2.615 49 Y HA 0.715 5.265 4.550 -0.000 0.000 0.341 49 Y C 0.540 176.489 175.900 0.082 0.000 1.089 49 Y CA -1.436 56.675 58.100 0.018 0.000 1.049 49 Y CB 0.986 39.426 38.460 -0.034 0.000 1.296 49 Y HN 0.733 nan 8.280 nan 0.000 0.470 50 G N 0.571 109.533 108.800 0.270 0.000 2.305 50 G HA2 0.060 4.020 3.960 -0.000 0.000 0.287 50 G HA3 0.060 4.020 3.960 -0.000 0.000 0.287 50 G C 1.017 175.934 174.900 0.028 0.000 1.036 50 G CA 1.555 46.729 45.100 0.124 0.000 0.887 50 G HN 2.364 nan 8.290 nan 0.000 0.505 51 A N -2.490 120.356 122.820 0.043 0.000 3.976 51 A HA -0.156 4.164 4.320 -0.000 0.000 0.246 51 A C 2.290 179.948 177.584 0.123 0.000 0.591 51 A CA 3.357 55.457 52.037 0.105 0.000 1.143 51 A CB -1.753 17.364 19.000 0.195 0.000 1.238 51 A HN 2.472 nan 8.150 nan 0.000 0.666 52 S N -3.446 112.262 115.700 0.014 0.000 2.733 52 S HA 0.427 4.897 4.470 -0.000 0.000 0.270 52 S C 0.311 174.842 174.600 -0.114 0.000 1.062 52 S CA 1.172 59.363 58.200 -0.016 0.000 1.256 52 S CB 0.011 63.214 63.200 0.005 0.000 1.187 52 S HN 1.648 nan 8.310 nan 0.000 0.666 53 T N 3.258 117.646 114.554 -0.276 0.000 2.743 53 T HA 0.436 4.786 4.350 -0.000 0.000 0.293 53 T C -0.157 174.275 174.700 -0.447 0.000 0.945 53 T CA -0.541 61.309 62.100 -0.416 0.000 1.030 53 T CB 0.344 68.834 68.868 -0.630 0.000 0.912 53 T HN 0.331 nan 8.240 nan 0.000 0.483 54 R N 3.092 123.482 120.500 -0.184 0.000 2.490 54 R HA 0.600 4.940 4.340 -0.000 0.000 0.278 54 R C 0.455 176.800 176.300 0.073 0.000 1.069 54 R CA -0.710 55.361 56.100 -0.047 0.000 1.080 54 R CB 0.707 31.001 30.300 -0.009 0.000 1.030 54 R HN 0.717 nan 8.270 nan 0.000 0.491 55 A N 1.592 124.501 122.820 0.149 0.000 2.332 55 A HA 0.185 4.505 4.320 -0.000 0.000 0.258 55 A C 0.007 177.644 177.584 0.088 0.000 1.087 55 A CA -0.515 51.636 52.037 0.190 0.000 0.802 55 A CB 0.326 19.399 19.000 0.122 0.000 1.042 55 A HN 0.705 nan 8.150 nan 0.000 0.489 56 T N 1.328 115.928 114.554 0.076 0.000 2.708 56 T HA 0.387 4.737 4.350 -0.000 0.000 0.271 56 T C 1.141 175.858 174.700 0.029 0.000 0.985 56 T CA 1.368 63.496 62.100 0.046 0.000 1.229 56 T CB -0.518 68.370 68.868 0.033 0.000 0.934 56 T HN 2.079 nan 8.240 nan 0.000 0.522 57 G N 2.119 110.937 108.800 0.029 0.000 2.167 57 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.194 57 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.194 57 G C -0.120 174.792 174.900 0.020 0.000 1.027 57 G CA -0.498 44.617 45.100 0.025 0.000 0.717 57 G HN 0.787 nan 8.290 nan 0.000 0.501 58 V N 1.223 121.150 119.914 0.022 0.000 2.325 58 V HA 0.392 4.512 4.120 -0.000 0.000 0.280 58 V C -1.429 174.716 176.094 0.085 0.000 1.016 58 V CA -1.628 60.676 62.300 0.007 0.000 0.818 58 V CB 1.540 33.328 31.823 -0.058 0.000 1.019 58 V HN 0.182 nan 8.190 nan 0.000 0.434 59 P HA -0.053 nan 4.420 nan 0.000 0.268 59 P C 0.907 178.305 177.300 0.164 0.000 1.189 59 P CA 0.397 63.595 63.100 0.163 0.000 0.771 59 P CB 0.700 32.524 31.700 0.206 0.000 0.822 60 A N 3.192 126.064 122.820 0.086 0.000 2.178 60 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 60 A C 2.196 179.801 177.584 0.034 0.000 1.157 60 A CA 1.172 53.240 52.037 0.053 0.000 0.689 60 A CB -0.817 18.196 19.000 0.022 0.000 0.787 60 A HN 0.546 nan 8.150 nan 0.000 0.465 61 R N -1.077 119.437 120.500 0.023 0.000 2.094 61 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 61 R C -0.337 175.867 176.300 -0.161 0.000 1.137 61 R CA 1.168 57.203 56.100 -0.108 0.000 0.943 61 R CB -0.253 29.934 30.300 -0.189 0.000 0.850 61 R HN 0.434 nan 8.270 nan 0.000 0.433 62 F N 0.148 120.051 119.950 -0.079 0.000 2.429 62 F HA 0.192 4.719 4.527 -0.000 0.000 0.348 62 F C 0.265 175.991 175.800 -0.123 0.000 1.109 62 F CA 0.164 58.089 58.000 -0.126 0.000 1.232 62 F CB 1.614 40.554 39.000 -0.099 0.000 1.157 62 F HN -0.115 nan 8.300 nan 0.000 0.564 63 S N 0.672 116.375 115.700 0.005 0.000 2.540 63 S HA 0.718 5.188 4.470 -0.000 0.000 0.275 63 S C -0.354 174.193 174.600 -0.089 0.000 1.123 63 S CA -0.889 57.289 58.200 -0.036 0.000 0.907 63 S CB 1.950 65.120 63.200 -0.049 0.000 1.081 63 S HN 0.886 nan 8.310 nan 0.000 0.476 64 G N 1.477 110.252 108.800 -0.042 0.000 2.470 64 G HA2 0.639 4.599 3.960 -0.000 0.000 0.320 64 G HA3 0.639 4.599 3.960 -0.000 0.000 0.320 64 G C -0.645 174.291 174.900 0.060 0.000 1.245 64 G CA -0.558 44.544 45.100 0.003 0.000 0.935 64 G HN 0.797 nan 8.290 nan 0.000 0.476 65 S N 0.438 116.208 115.700 0.118 0.000 2.588 65 S HA 0.953 5.423 4.470 -0.000 0.000 0.275 65 S C -0.030 174.690 174.600 0.200 0.000 1.130 65 S CA -0.154 58.116 58.200 0.116 0.000 0.855 65 S CB 1.883 65.115 63.200 0.054 0.000 1.116 65 S HN 2.532 nan 8.310 nan 0.000 0.472 66 G N 0.389 109.265 108.800 0.126 0.000 2.570 66 G HA2 0.423 4.383 3.960 -0.000 0.000 0.686 66 G HA3 0.423 4.383 3.960 -0.000 0.000 0.686 66 G C -0.533 174.382 174.900 0.024 0.000 1.257 66 G CA -0.235 44.895 45.100 0.050 0.000 0.846 66 G HN 2.245 nan 8.290 nan 0.000 0.627 67 S N -0.672 114.881 115.700 -0.244 0.000 2.656 67 S HA 1.022 5.492 4.470 -0.000 0.000 0.273 67 S C 1.122 175.463 174.600 -0.432 0.000 1.168 67 S CA 0.614 58.684 58.200 -0.217 0.000 0.817 67 S CB 1.389 64.558 63.200 -0.052 0.000 1.146 67 S HN 3.042 nan 8.310 nan 0.000 0.475 68 G N 1.361 110.023 108.800 -0.230 0.000 2.687 68 G HA2 0.058 4.017 3.960 -0.000 0.000 0.303 68 G HA3 0.058 4.017 3.960 -0.000 0.000 0.303 68 G C 0.589 175.338 174.900 -0.251 0.000 1.209 68 G CA 0.708 45.698 45.100 -0.184 0.000 0.968 68 G HN 2.156 nan 8.290 nan 0.000 0.549 69 A N 0.237 122.876 122.820 -0.303 0.000 2.616 69 A HA 0.680 4.999 4.320 -0.000 0.000 0.294 69 A C 0.154 177.587 177.584 -0.251 0.000 1.091 69 A CA 1.542 53.466 52.037 -0.190 0.000 0.971 69 A CB 0.461 19.429 19.000 -0.054 0.000 1.222 69 A HN 1.238 nan 8.150 nan 0.000 0.521 70 E N -0.464 119.380 120.200 -0.593 0.000 2.307 70 E HA 0.644 4.994 4.350 -0.000 0.000 0.280 70 E C -1.560 174.727 176.600 -0.521 0.000 0.900 70 E CA -0.283 55.918 56.400 -0.332 0.000 0.790 70 E CB 0.724 30.325 29.700 -0.166 0.000 1.261 70 E HN 0.150 nan 8.360 nan 0.000 0.405 71 F N 1.167 121.188 119.950 0.118 0.000 2.631 71 F HA 0.797 5.324 4.527 -0.000 0.000 0.328 71 F C 0.040 176.008 175.800 0.280 0.000 1.067 71 F CA -0.687 57.431 58.000 0.197 0.000 0.969 71 F CB 2.564 41.705 39.000 0.234 0.000 1.332 71 F HN 0.255 nan 8.300 nan 0.000 0.490 72 T N 2.368 117.207 114.554 0.475 0.000 2.894 72 T HA 0.515 4.864 4.350 -0.000 0.000 0.309 72 T C -1.864 172.832 174.700 -0.006 0.000 1.208 72 T CA -0.642 61.601 62.100 0.240 0.000 1.016 72 T CB 2.088 71.010 68.868 0.091 0.000 1.192 72 T HN 0.600 nan 8.240 nan 0.000 0.491 73 L N 2.587 123.583 121.223 -0.379 0.000 2.415 73 L HA 0.528 4.868 4.340 -0.000 0.000 0.268 73 L C -0.968 175.633 176.870 -0.449 0.000 0.984 73 L CA -0.293 54.101 54.840 -0.743 0.000 0.853 73 L CB 1.223 42.227 42.059 -1.757 0.000 1.215 73 L HN 0.780 nan 8.230 nan 0.000 0.419 74 T N 6.276 120.655 114.554 -0.291 0.000 2.837 74 T HA 0.590 4.939 4.350 -0.000 0.000 0.285 74 T C 0.175 174.717 174.700 -0.262 0.000 0.984 74 T CA -0.114 61.848 62.100 -0.230 0.000 1.049 74 T CB 1.310 70.091 68.868 -0.146 0.000 0.947 74 T HN 0.461 nan 8.240 nan 0.000 0.472 75 I N 2.789 123.172 120.570 -0.312 0.000 2.537 75 I HA 0.214 4.384 4.170 -0.000 0.000 0.276 75 I C 1.101 177.036 176.117 -0.303 0.000 1.063 75 I CA -0.466 60.573 61.300 -0.435 0.000 1.144 75 I CB 1.300 38.926 38.000 -0.622 0.000 1.252 75 I HN 0.581 nan 8.210 nan 0.000 0.480 76 S N 2.975 118.535 115.700 -0.233 0.000 2.534 76 S HA -0.135 4.335 4.470 -0.000 0.000 0.217 76 S C 1.077 175.584 174.600 -0.155 0.000 1.097 76 S CA 1.437 59.541 58.200 -0.160 0.000 1.288 76 S CB -0.153 62.977 63.200 -0.118 0.000 1.109 76 S HN 0.787 nan 8.310 nan 0.000 0.398 77 S N 2.603 118.219 115.700 -0.140 0.000 2.686 77 S HA 0.297 4.767 4.470 -0.000 0.000 0.324 77 S C -0.247 174.269 174.600 -0.140 0.000 1.172 77 S CA -0.360 57.772 58.200 -0.113 0.000 1.127 77 S CB -0.911 62.241 63.200 -0.081 0.000 1.338 77 S HN 0.312 nan 8.310 nan 0.000 0.547 78 L N 3.972 125.117 121.223 -0.129 0.000 2.500 78 L HA 0.133 4.473 4.340 -0.000 0.000 0.272 78 L C 1.053 177.889 176.870 -0.057 0.000 1.149 78 L CA -0.268 54.501 54.840 -0.118 0.000 0.897 78 L CB 0.175 42.184 42.059 -0.083 0.000 1.178 78 L HN 0.634 nan 8.230 nan 0.000 0.473 79 Q N 1.725 121.504 119.800 -0.035 0.000 2.582 79 Q HA 0.337 4.677 4.340 -0.000 0.000 0.173 79 Q C 0.891 176.929 176.000 0.063 0.000 1.068 79 Q CA -0.376 55.435 55.803 0.014 0.000 0.917 79 Q CB 0.216 28.972 28.738 0.030 0.000 2.945 79 Q HN 0.546 nan 8.270 nan 0.000 0.448 80 S N 0.290 116.050 115.700 0.099 0.000 2.499 80 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 80 S C 1.440 176.232 174.600 0.320 0.000 1.050 80 S CA 0.426 58.719 58.200 0.155 0.000 0.928 80 S CB 0.168 63.420 63.200 0.086 0.000 0.803 80 S HN 0.496 nan 8.310 nan 0.000 0.506 81 E N 1.834 122.179 120.200 0.241 0.000 2.204 81 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 81 E C 0.108 176.812 176.600 0.173 0.000 0.990 81 E CA 1.080 57.626 56.400 0.244 0.000 0.821 81 E CB -0.400 29.396 29.700 0.160 0.000 0.750 81 E HN 0.332 nan 8.360 nan 0.000 0.477 82 D N 1.251 121.773 120.400 0.204 0.000 2.332 82 D HA 0.020 4.659 4.640 -0.000 0.000 0.244 82 D C -0.016 176.428 176.300 0.239 0.000 1.136 82 D CA 0.079 54.220 54.000 0.236 0.000 0.884 82 D CB -0.647 40.228 40.800 0.127 0.000 0.906 82 D HN 0.289 nan 8.370 nan 0.000 0.520 83 F N 0.653 120.691 119.950 0.146 0.000 2.427 83 F HA 0.583 5.110 4.527 -0.000 0.000 0.352 83 F C 0.172 176.028 175.800 0.093 0.000 1.100 83 F CA -1.033 57.038 58.000 0.118 0.000 1.191 83 F CB 0.808 39.847 39.000 0.064 0.000 1.128 83 F HN -0.028 nan 8.300 nan 0.000 0.533 84 A N 2.603 125.433 122.820 0.016 0.000 2.330 84 A HA 0.528 4.848 4.320 -0.000 0.000 0.294 84 A C -1.828 175.650 177.584 -0.178 0.000 1.004 84 A CA -0.668 51.239 52.037 -0.217 0.000 0.569 84 A CB -0.133 18.561 19.000 -0.510 0.000 1.464 84 A HN 0.928 nan 8.150 nan 0.000 0.565 85 V N 0.266 119.994 119.914 -0.309 0.000 2.532 85 V HA 0.629 4.749 4.120 -0.000 0.000 0.295 85 V C -0.991 174.760 176.094 -0.571 0.000 1.041 85 V CA -0.283 61.837 62.300 -0.299 0.000 0.926 85 V CB 1.197 32.834 31.823 -0.311 0.000 0.992 85 V HN 0.711 nan 8.190 nan 0.000 0.457 86 Y N 2.780 123.003 120.300 -0.128 0.000 2.393 86 Y HA 0.696 5.245 4.550 -0.000 0.000 0.341 86 Y C -0.644 175.281 175.900 0.041 0.000 0.988 86 Y CA -0.583 57.571 58.100 0.089 0.000 1.078 86 Y CB 1.824 40.434 38.460 0.250 0.000 1.203 86 Y HN 0.518 nan 8.280 nan 0.000 0.453 87 Y N 1.255 121.863 120.300 0.514 0.000 2.462 87 Y HA 0.575 5.125 4.550 -0.000 0.000 0.346 87 Y C -0.284 175.761 175.900 0.241 0.000 0.976 87 Y CA -1.590 56.733 58.100 0.373 0.000 1.044 87 Y CB 1.696 40.367 38.460 0.352 0.000 1.230 87 Y HN 0.741 nan 8.280 nan 0.000 0.455 88 c N 1.944 120.572 118.600 0.046 0.000 2.417 88 c HA 0.808 5.378 4.570 -0.000 0.000 0.324 88 c C -0.815 173.147 174.090 -0.213 0.000 1.240 88 c CA -0.667 55.349 56.329 -0.521 0.000 1.632 88 c CB 1.116 42.934 42.510 -1.154 0.000 2.241 88 c HN 0.903 nan 8.230 nan 0.000 0.499 89 Q N 2.521 122.163 119.800 -0.263 0.000 2.304 89 Q HA 0.510 4.850 4.340 -0.000 0.000 0.270 89 Q C -0.997 174.850 176.000 -0.254 0.000 1.035 89 Q CA -0.092 55.493 55.803 -0.363 0.000 0.781 89 Q CB 2.050 30.375 28.738 -0.688 0.000 1.261 89 Q HN 0.953 nan 8.270 nan 0.000 0.444 90 Q N 2.319 121.965 119.800 -0.257 0.000 2.227 90 Q HA 0.346 4.686 4.340 -0.000 0.000 0.245 90 Q C -1.116 174.776 176.000 -0.181 0.000 0.926 90 Q CA -0.133 55.501 55.803 -0.281 0.000 0.895 90 Q CB 0.674 29.289 28.738 -0.205 0.000 1.230 90 Q HN 0.675 nan 8.270 nan 0.000 0.450 91 Y N -0.521 119.577 120.300 -0.337 0.000 2.909 91 Y HA 0.418 4.968 4.550 -0.000 0.000 0.239 91 Y C 0.191 175.840 175.900 -0.418 0.000 1.023 91 Y CA -0.824 56.862 58.100 -0.690 0.000 1.124 91 Y CB -0.770 37.011 38.460 -1.132 0.000 1.226 91 Y HN 0.792 nan 8.280 nan 0.000 0.652 92 N N 2.119 120.648 118.700 -0.286 0.000 2.092 92 N HA -0.142 4.598 4.740 -0.000 0.000 0.189 92 N C 0.251 175.824 175.510 0.105 0.000 1.040 92 N CA 0.908 53.886 53.050 -0.120 0.000 0.845 92 N CB -0.046 38.385 38.487 -0.093 0.000 1.017 92 N HN 0.750 nan 8.380 nan 0.000 0.426 93 N N -0.661 118.138 118.700 0.166 0.000 2.283 93 N HA -0.179 4.561 4.740 -0.000 0.000 0.236 93 N C -0.813 174.931 175.510 0.391 0.000 1.252 93 N CA 0.128 53.321 53.050 0.238 0.000 0.856 93 N CB 0.355 38.937 38.487 0.157 0.000 1.099 93 N HN 0.305 nan 8.380 nan 0.000 0.444 94 W N 1.742 123.115 121.300 0.121 0.000 3.405 94 W HA 0.301 4.961 4.660 -0.000 0.000 0.329 94 W C -2.707 173.841 176.519 0.047 0.000 1.142 94 W CA -1.489 55.916 57.345 0.100 0.000 1.235 94 W CB 1.044 30.563 29.460 0.098 0.000 1.341 94 W HN 0.519 nan 8.180 nan 0.000 0.481 95 P HA 0.124 nan 4.420 nan 0.000 0.266 95 P C -2.510 174.382 177.300 -0.681 0.000 1.193 95 P CA -0.382 62.139 63.100 -0.964 0.000 0.770 95 P CB -0.088 31.295 31.700 -0.529 0.000 0.836 96 P HA 0.029 nan 4.420 nan 0.000 0.258 96 P C -0.267 176.652 177.300 -0.634 0.000 1.172 96 P CA 0.704 63.254 63.100 -0.916 0.000 0.762 96 P CB 0.321 31.277 31.700 -1.239 0.000 0.764 97 R N 2.796 123.080 120.500 -0.359 0.000 2.583 97 R HA 0.185 4.525 4.340 -0.000 0.000 0.329 97 R C -0.512 175.814 176.300 0.044 0.000 1.166 97 R CA -0.510 55.496 56.100 -0.157 0.000 1.264 97 R CB 0.120 30.374 30.300 -0.077 0.000 1.324 97 R HN 0.390 nan 8.270 nan 0.000 0.684 98 Y N 1.222 121.494 120.300 -0.046 0.000 2.610 98 Y HA 0.120 4.670 4.550 -0.000 0.000 0.332 98 Y C 1.474 177.322 175.900 -0.086 0.000 1.201 98 Y CA -0.612 57.458 58.100 -0.049 0.000 1.465 98 Y CB 0.169 38.610 38.460 -0.032 0.000 1.283 98 Y HN 0.129 nan 8.280 nan 0.000 0.563 99 T N -0.296 114.272 114.554 0.023 0.000 2.901 99 T HA 0.806 5.155 4.350 -0.000 0.000 0.293 99 T C -0.948 173.641 174.700 -0.185 0.000 1.084 99 T CA -0.910 61.181 62.100 -0.014 0.000 1.008 99 T CB 1.656 70.545 68.868 0.035 0.000 1.170 99 T HN 0.214 nan 8.240 nan 0.000 0.509 100 F N -0.382 119.560 119.950 -0.013 0.000 2.575 100 F HA 0.745 5.271 4.527 -0.000 0.000 0.330 100 F C 1.079 176.884 175.800 0.010 0.000 1.056 100 F CA -0.531 57.451 58.000 -0.031 0.000 0.964 100 F CB 1.923 40.850 39.000 -0.123 0.000 1.258 100 F HN 1.010 nan 8.300 nan 0.000 0.484 101 G N 0.042 109.012 108.800 0.284 0.000 2.462 101 G HA2 0.340 4.300 3.960 -0.000 0.000 0.319 101 G HA3 0.340 4.300 3.960 -0.000 0.000 0.319 101 G C -0.046 175.049 174.900 0.325 0.000 1.171 101 G CA -0.493 44.742 45.100 0.225 0.000 0.920 101 G HN 0.569 nan 8.290 nan 0.000 0.499 102 Q N 0.379 120.329 119.800 0.250 0.000 2.515 102 Q HA 0.210 4.550 4.340 -0.000 0.000 0.212 102 Q C 0.799 176.985 176.000 0.310 0.000 0.970 102 Q CA 0.779 56.742 55.803 0.265 0.000 0.941 102 Q CB -0.736 28.099 28.738 0.162 0.000 0.998 102 Q HN 1.790 nan 8.270 nan 0.000 0.518 103 G N 0.294 109.272 108.800 0.296 0.000 2.731 103 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.686 103 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.686 103 G C -0.900 174.020 174.900 0.034 0.000 1.395 103 G CA -0.148 44.937 45.100 -0.025 0.000 0.870 103 G HN 0.285 nan 8.290 nan 0.000 0.591 104 T N 1.928 116.516 114.554 0.057 0.000 2.792 104 T HA 0.608 4.958 4.350 -0.000 0.000 0.280 104 T C 0.485 175.252 174.700 0.112 0.000 0.990 104 T CA -0.617 61.562 62.100 0.130 0.000 0.960 104 T CB 1.187 70.186 68.868 0.219 0.000 0.939 104 T HN 0.658 nan 8.240 nan 0.000 0.439 105 R N 2.137 122.695 120.500 0.097 0.000 2.202 105 R HA 0.418 4.757 4.340 -0.000 0.000 0.334 105 R C -0.696 175.701 176.300 0.162 0.000 1.036 105 R CA -0.711 55.453 56.100 0.107 0.000 0.878 105 R CB 0.415 30.767 30.300 0.087 0.000 1.067 105 R HN 0.287 nan 8.270 nan 0.000 0.457 106 L N 4.396 125.753 121.223 0.223 0.000 2.287 106 L HA 0.267 4.607 4.340 -0.000 0.000 0.280 106 L C -0.443 176.565 176.870 0.230 0.000 1.055 106 L CA -0.229 54.752 54.840 0.235 0.000 0.863 106 L CB 0.393 42.654 42.059 0.336 0.000 1.245 106 L HN 0.630 nan 8.230 nan 0.000 0.432 107 E N 3.876 124.199 120.200 0.205 0.000 2.243 107 E HA 0.576 4.926 4.350 -0.000 0.000 0.260 107 E C -0.748 175.962 176.600 0.184 0.000 0.985 107 E CA -0.837 55.698 56.400 0.225 0.000 0.858 107 E CB 1.424 31.297 29.700 0.288 0.000 1.210 107 E HN 0.453 nan 8.360 nan 0.000 0.411 108 I N 1.402 122.064 120.570 0.153 0.000 2.396 108 I HA 0.133 4.302 4.170 -0.000 0.000 0.289 108 I C 0.440 176.591 176.117 0.055 0.000 1.056 108 I CA -0.416 60.924 61.300 0.067 0.000 1.365 108 I CB 0.518 38.508 38.000 -0.017 0.000 1.407 108 I HN 0.413 nan 8.210 nan 0.000 0.509 109 K N 8.180 128.590 120.400 0.016 0.000 2.201 109 K HA 0.519 4.839 4.320 -0.000 0.000 0.278 109 K C -0.416 176.035 176.600 -0.248 0.000 1.027 109 K CA -0.465 55.810 56.287 -0.019 0.000 0.909 109 K CB 1.131 33.678 32.500 0.078 0.000 1.062 109 K HN 0.761 nan 8.250 nan 0.000 0.465 110 R N 0.177 120.323 120.500 -0.590 0.000 3.041 110 R HA 0.386 4.725 4.340 -0.000 0.000 0.254 110 R C -0.711 175.390 176.300 -0.331 0.000 1.244 110 R CA -0.933 54.895 56.100 -0.453 0.000 1.023 110 R CB -0.021 29.969 30.300 -0.516 0.000 1.332 110 R HN 0.496 nan 8.270 nan 0.000 0.463 111 T N -0.735 113.712 114.554 -0.177 0.000 2.882 111 T HA 0.374 4.724 4.350 -0.000 0.000 0.287 111 T C 0.512 175.277 174.700 0.108 0.000 1.014 111 T CA -0.856 61.235 62.100 -0.015 0.000 1.049 111 T CB 1.180 70.048 68.868 -0.001 0.000 1.001 111 T HN 0.285 nan 8.240 nan 0.000 0.525 112 V N 1.588 121.614 119.914 0.187 0.000 2.585 112 V HA 0.469 4.589 4.120 -0.000 0.000 0.296 112 V C 0.620 176.844 176.094 0.217 0.000 1.035 112 V CA -0.087 62.367 62.300 0.256 0.000 1.084 112 V CB -0.012 31.898 31.823 0.144 0.000 0.953 112 V HN 1.228 nan 8.190 nan 0.000 0.483 113 A N 4.720 127.724 122.820 0.307 0.000 2.385 113 A HA 0.812 5.132 4.320 -0.000 0.000 0.290 113 A C 0.033 177.803 177.584 0.309 0.000 1.094 113 A CA -0.151 52.031 52.037 0.241 0.000 0.729 113 A CB 1.085 20.201 19.000 0.194 0.000 1.194 113 A HN 1.305 nan 8.150 nan 0.000 0.442 114 A N 4.118 127.078 122.820 0.233 0.000 2.448 114 A HA 0.632 4.952 4.320 -0.000 0.000 0.239 114 A C -2.225 175.398 177.584 0.065 0.000 1.080 114 A CA -0.840 51.315 52.037 0.198 0.000 0.779 114 A CB -0.344 18.724 19.000 0.112 0.000 1.026 114 A HN 0.587 nan 8.150 nan 0.000 0.499 115 P HA 0.235 nan 4.420 nan 0.000 0.288 115 P C -0.785 176.403 177.300 -0.187 0.000 1.267 115 P CA -0.326 62.694 63.100 -0.134 0.000 0.815 115 P CB 1.252 32.670 31.700 -0.469 0.000 0.989 116 S N 1.783 117.378 115.700 -0.175 0.000 2.485 116 S HA 0.207 4.677 4.470 -0.000 0.000 0.312 116 S C 0.553 174.679 174.600 -0.791 0.000 1.102 116 S CA -0.551 57.413 58.200 -0.394 0.000 1.066 116 S CB -0.377 62.715 63.200 -0.181 0.000 1.102 116 S HN 0.195 nan 8.310 nan 0.000 0.519 117 V N 4.352 123.823 119.914 -0.738 0.000 2.811 117 V HA 0.383 4.502 4.120 -0.000 0.000 0.302 117 V C -0.357 175.125 176.094 -1.020 0.000 1.063 117 V CA 0.099 61.991 62.300 -0.680 0.000 1.088 117 V CB -0.078 31.489 31.823 -0.425 0.000 0.982 117 V HN 0.645 nan 8.190 nan 0.000 0.485 118 F N 3.429 123.245 119.950 -0.224 0.000 2.596 118 F HA 0.601 5.128 4.527 -0.000 0.000 0.311 118 F C -0.256 175.236 175.800 -0.514 0.000 1.116 118 F CA -0.572 57.208 58.000 -0.365 0.000 0.957 118 F CB 1.554 40.309 39.000 -0.407 0.000 1.250 118 F HN 0.291 nan 8.300 nan 0.000 0.444 119 I N 2.231 122.588 120.570 -0.356 0.000 2.863 119 I HA 0.669 4.839 4.170 -0.000 0.000 0.311 119 I C -1.609 174.162 176.117 -0.576 0.000 1.026 119 I CA -0.850 60.261 61.300 -0.315 0.000 1.077 119 I CB 1.772 39.739 38.000 -0.056 0.000 1.262 119 I HN 0.442 nan 8.210 nan 0.000 0.461 120 F N 4.511 124.464 119.950 0.005 0.000 2.573 120 F HA 0.487 5.014 4.527 -0.000 0.000 0.316 120 F C -2.454 173.211 175.800 -0.225 0.000 1.148 120 F CA -2.072 55.861 58.000 -0.112 0.000 0.940 120 F CB 1.422 40.402 39.000 -0.033 0.000 1.214 120 F HN 0.161 nan 8.300 nan 0.000 0.448 121 P HA 0.320 nan 4.420 nan 0.000 0.276 121 P C -2.674 174.563 177.300 -0.105 0.000 1.252 121 P CA -1.542 61.363 63.100 -0.324 0.000 0.802 121 P CB 0.375 31.825 31.700 -0.417 0.000 1.035 122 P HA 0.079 nan 4.420 nan 0.000 0.276 122 P C -0.242 176.962 177.300 -0.160 0.000 1.253 122 P CA -0.042 62.922 63.100 -0.226 0.000 0.766 122 P CB 0.039 31.445 31.700 -0.491 0.000 0.845 123 S N 2.005 117.631 115.700 -0.122 0.000 2.558 123 S HA -0.045 4.425 4.470 -0.000 0.000 0.291 123 S C 0.996 175.549 174.600 -0.077 0.000 1.306 123 S CA -0.123 58.023 58.200 -0.089 0.000 1.056 123 S CB 0.372 63.518 63.200 -0.089 0.000 0.836 123 S HN 0.413 nan 8.310 nan 0.000 0.504 124 D N 1.309 121.682 120.400 -0.045 0.000 2.149 124 D HA -0.176 4.463 4.640 -0.000 0.000 0.198 124 D C 1.756 178.035 176.300 -0.035 0.000 0.990 124 D CA 1.727 55.711 54.000 -0.027 0.000 0.839 124 D CB -0.137 40.659 40.800 -0.007 0.000 0.948 124 D HN 0.940 nan 8.370 nan 0.000 0.460 125 E N 0.660 120.835 120.200 -0.041 0.000 2.110 125 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 125 E C 2.027 178.598 176.600 -0.049 0.000 0.988 125 E CA 0.872 57.248 56.400 -0.040 0.000 0.804 125 E CB 0.054 29.729 29.700 -0.043 0.000 0.745 125 E HN 0.245 nan 8.360 nan 0.000 0.458 126 Q N -0.242 119.518 119.800 -0.068 0.000 2.123 126 Q HA -0.119 4.221 4.340 -0.000 0.000 0.199 126 Q C 2.158 178.109 176.000 -0.081 0.000 0.966 126 Q CA 0.633 56.388 55.803 -0.079 0.000 0.845 126 Q CB 0.141 28.816 28.738 -0.105 0.000 0.907 126 Q HN 0.275 nan 8.270 nan 0.000 0.439 127 L N 0.858 122.030 121.223 -0.086 0.000 2.093 127 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 127 L C 2.182 179.034 176.870 -0.031 0.000 1.085 127 L CA 1.542 56.340 54.840 -0.070 0.000 0.755 127 L CB -0.279 41.746 42.059 -0.056 0.000 0.904 127 L HN 0.044 nan 8.230 nan 0.000 0.435 128 K N -0.694 119.691 120.400 -0.025 0.000 2.031 128 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 128 K C 2.285 178.875 176.600 -0.017 0.000 1.049 128 K CA 1.460 57.739 56.287 -0.013 0.000 0.939 128 K CB -0.998 31.495 32.500 -0.011 0.000 0.717 128 K HN 0.461 nan 8.250 nan 0.000 0.438 129 S N -0.391 115.294 115.700 -0.026 0.000 2.419 129 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 129 S C 1.602 176.188 174.600 -0.023 0.000 1.019 129 S CA 1.697 59.882 58.200 -0.025 0.000 0.982 129 S CB -0.150 63.031 63.200 -0.033 0.000 0.789 129 S HN 0.475 nan 8.310 nan 0.000 0.490 130 G N -1.038 107.746 108.800 -0.027 0.000 2.485 130 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.181 130 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.181 130 G C 0.110 174.994 174.900 -0.028 0.000 0.999 130 G CA 0.020 45.108 45.100 -0.020 0.000 0.721 130 G HN 0.689 nan 8.290 nan 0.000 0.486 131 T N 0.425 114.948 114.554 -0.051 0.000 2.916 131 T HA 0.775 5.125 4.350 -0.000 0.000 0.292 131 T C -0.466 174.158 174.700 -0.126 0.000 1.055 131 T CA 0.289 62.348 62.100 -0.067 0.000 1.009 131 T CB 2.111 70.943 68.868 -0.060 0.000 1.118 131 T HN 1.339 nan 8.240 nan 0.000 0.497 132 A N 1.497 124.219 122.820 -0.164 0.000 2.304 132 A HA 0.718 5.038 4.320 -0.000 0.000 0.314 132 A C -0.357 177.065 177.584 -0.271 0.000 1.187 132 A CA -0.662 51.177 52.037 -0.330 0.000 0.810 132 A CB 0.731 19.423 19.000 -0.514 0.000 1.183 132 A HN 0.638 nan 8.150 nan 0.000 0.487 133 S N 1.672 117.216 115.700 -0.259 0.000 2.774 133 S HA 0.469 4.939 4.470 -0.000 0.000 0.297 133 S C -0.186 174.327 174.600 -0.144 0.000 1.143 133 S CA -0.499 57.593 58.200 -0.181 0.000 1.090 133 S CB 1.134 64.263 63.200 -0.119 0.000 1.019 133 S HN 0.599 nan 8.310 nan 0.000 0.482 134 V N 2.939 122.767 119.914 -0.143 0.000 2.785 134 V HA 0.623 4.743 4.120 -0.000 0.000 0.300 134 V C 0.009 176.181 176.094 0.130 0.000 1.062 134 V CA -0.578 61.736 62.300 0.023 0.000 1.029 134 V CB 1.469 33.340 31.823 0.080 0.000 1.024 134 V HN 0.614 nan 8.190 nan 0.000 0.477 135 V N 1.826 121.966 119.914 0.376 0.000 2.760 135 V HA 0.445 4.565 4.120 -0.000 0.000 0.309 135 V C -0.603 175.802 176.094 0.520 0.000 1.077 135 V CA -0.484 62.093 62.300 0.460 0.000 0.910 135 V CB 1.942 34.003 31.823 0.397 0.000 1.008 135 V HN 1.061 nan 8.190 nan 0.000 0.424 136 c N 5.745 124.623 118.600 0.464 0.000 2.507 136 c HA 0.816 5.386 4.570 -0.000 0.000 0.319 136 c C -0.716 173.455 174.090 0.135 0.000 1.208 136 c CA -0.479 55.937 56.329 0.144 0.000 1.619 136 c CB 0.898 43.312 42.510 -0.160 0.000 2.230 136 c HN 0.959 nan 8.230 nan 0.000 0.492 137 L N 5.626 126.883 121.223 0.058 0.000 2.406 137 L HA 0.599 4.938 4.340 -0.000 0.000 0.272 137 L C -1.557 175.326 176.870 0.021 0.000 0.980 137 L CA -0.598 54.319 54.840 0.129 0.000 0.831 137 L CB 1.386 43.616 42.059 0.285 0.000 1.253 137 L HN 0.589 nan 8.230 nan 0.000 0.406 138 L N 4.839 126.056 121.223 -0.012 0.000 2.287 138 L HA 0.375 4.715 4.340 -0.000 0.000 0.280 138 L C 0.064 177.007 176.870 0.121 0.000 1.055 138 L CA 0.041 54.788 54.840 -0.156 0.000 0.863 138 L CB 0.561 42.315 42.059 -0.509 0.000 1.245 138 L HN 0.518 nan 8.230 nan 0.000 0.432 139 N N 1.800 120.581 118.700 0.135 0.000 2.530 139 N HA 0.155 4.895 4.740 -0.000 0.000 0.277 139 N C -0.136 175.543 175.510 0.282 0.000 1.168 139 N CA -0.179 53.027 53.050 0.259 0.000 0.979 139 N CB 0.397 39.077 38.487 0.322 0.000 1.141 139 N HN 0.451 nan 8.380 nan 0.000 0.459 140 N N 1.098 119.947 118.700 0.248 0.000 2.724 140 N HA -0.237 4.503 4.740 -0.000 0.000 0.293 140 N C -1.469 174.176 175.510 0.225 0.000 1.090 140 N CA 0.837 53.985 53.050 0.164 0.000 0.793 140 N CB -1.206 37.343 38.487 0.104 0.000 0.958 140 N HN 0.384 nan 8.380 nan 0.000 0.575 141 F N -1.414 118.558 119.950 0.037 0.000 2.561 141 F HA 0.635 5.162 4.527 -0.000 0.000 0.321 141 F C 0.714 176.632 175.800 0.196 0.000 1.065 141 F CA -1.463 56.537 58.000 -0.001 0.000 0.934 141 F CB 0.752 39.541 39.000 -0.352 0.000 1.215 141 F HN 0.004 nan 8.300 nan 0.000 0.471 142 Y N 2.260 122.698 120.300 0.231 0.000 2.256 142 Y HA 0.401 4.951 4.550 -0.000 0.000 0.267 142 Y C -1.943 174.117 175.900 0.267 0.000 1.069 142 Y CA -0.207 58.005 58.100 0.187 0.000 1.070 142 Y CB -1.298 37.260 38.460 0.163 0.000 1.020 142 Y HN 0.371 nan 8.280 nan 0.000 0.476 143 P HA -0.002 nan 4.420 nan 0.000 0.258 143 P C 0.317 177.590 177.300 -0.045 0.000 1.172 143 P CA 0.794 63.625 63.100 -0.448 0.000 0.762 143 P CB 0.238 31.821 31.700 -0.196 0.000 0.764 144 R N 2.486 122.795 120.500 -0.319 0.000 2.200 144 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 144 R C 0.036 176.362 176.300 0.044 0.000 1.127 144 R CA 1.069 56.941 56.100 -0.380 0.000 0.989 144 R CB -0.046 29.817 30.300 -0.729 0.000 0.869 144 R HN 0.497 nan 8.270 nan 0.000 0.459 145 E N 0.483 120.711 120.200 0.047 0.000 2.161 145 E HA 0.150 4.500 4.350 -0.000 0.000 0.263 145 E C -0.938 175.802 176.600 0.235 0.000 1.185 145 E CA 0.266 56.721 56.400 0.092 0.000 0.938 145 E CB 1.106 30.812 29.700 0.011 0.000 1.023 145 E HN 0.314 nan 8.360 nan 0.000 0.433 146 A N 3.323 126.243 122.820 0.166 0.000 2.515 146 A HA 0.718 5.038 4.320 -0.000 0.000 0.296 146 A C -0.706 176.869 177.584 -0.015 0.000 1.094 146 A CA -0.837 51.233 52.037 0.053 0.000 0.718 146 A CB 1.698 20.548 19.000 -0.251 0.000 1.307 146 A HN 0.237 nan 8.150 nan 0.000 0.408 147 K N 0.481 120.848 120.400 -0.056 0.000 2.267 147 K HA 0.765 5.085 4.320 -0.000 0.000 0.246 147 K C -1.565 174.976 176.600 -0.097 0.000 0.954 147 K CA -0.373 55.884 56.287 -0.050 0.000 0.824 147 K CB 2.012 34.492 32.500 -0.034 0.000 1.167 147 K HN 0.568 nan 8.250 nan 0.000 0.431 148 V N 2.087 121.960 119.914 -0.070 0.000 2.841 148 V HA 0.477 4.596 4.120 -0.000 0.000 0.310 148 V C -0.977 175.076 176.094 -0.068 0.000 1.090 148 V CA -0.910 61.322 62.300 -0.113 0.000 0.930 148 V CB 2.101 33.885 31.823 -0.066 0.000 1.014 148 V HN 0.743 nan 8.190 nan 0.000 0.425 149 Q N 1.459 121.169 119.800 -0.150 0.000 2.309 149 Q HA 0.495 4.835 4.340 -0.000 0.000 0.273 149 Q C -1.982 173.957 176.000 -0.102 0.000 1.040 149 Q CA -0.444 55.334 55.803 -0.042 0.000 0.834 149 Q CB 2.904 31.621 28.738 -0.035 0.000 1.345 149 Q HN 0.734 nan 8.270 nan 0.000 0.414 150 W N 1.562 122.871 121.300 0.015 0.000 2.671 150 W HA 0.598 5.258 4.660 -0.000 0.000 0.360 150 W C -0.301 176.224 176.519 0.010 0.000 1.128 150 W CA -0.430 56.934 57.345 0.031 0.000 1.184 150 W CB 1.292 30.786 29.460 0.056 0.000 1.415 150 W HN 0.190 nan 8.180 nan 0.000 0.604 151 K N 0.661 121.264 120.400 0.337 0.000 2.508 151 K HA 0.441 4.761 4.320 -0.000 0.000 0.260 151 K C -0.517 176.133 176.600 0.084 0.000 0.949 151 K CA -0.754 55.611 56.287 0.131 0.000 0.834 151 K CB 2.233 34.760 32.500 0.044 0.000 1.365 151 K HN 0.377 nan 8.250 nan 0.000 0.437 152 V N -0.228 119.636 119.914 -0.084 0.000 3.635 152 V HA 0.137 4.257 4.120 -0.000 0.000 0.266 152 V C -0.707 175.132 176.094 -0.425 0.000 1.316 152 V CA 0.836 62.948 62.300 -0.312 0.000 1.060 152 V CB 0.143 31.729 31.823 -0.395 0.000 0.820 152 V HN 0.830 nan 8.190 nan 0.000 0.447 153 D N 0.043 120.316 120.400 -0.211 0.000 4.100 153 D HA 0.118 4.758 4.640 -0.000 0.000 0.215 153 D C 0.230 176.481 176.300 -0.082 0.000 1.464 153 D CA 0.278 54.187 54.000 -0.151 0.000 1.161 153 D CB -0.486 40.292 40.800 -0.035 0.000 1.250 153 D HN 0.166 nan 8.370 nan 0.000 0.864 154 N N -0.534 118.120 118.700 -0.077 0.000 2.961 154 N HA -0.209 4.531 4.740 -0.000 0.000 0.223 154 N C -0.154 175.343 175.510 -0.022 0.000 0.866 154 N CA 1.552 54.576 53.050 -0.043 0.000 1.030 154 N CB -0.599 37.864 38.487 -0.041 0.000 1.037 154 N HN 0.464 nan 8.380 nan 0.000 0.608 155 A N 0.490 123.299 122.820 -0.020 0.000 2.310 155 A HA 0.531 4.851 4.320 -0.000 0.000 0.299 155 A C 0.259 177.848 177.584 0.009 0.000 1.147 155 A CA -0.430 51.605 52.037 -0.003 0.000 0.818 155 A CB 0.579 19.581 19.000 0.003 0.000 1.096 155 A HN 0.208 nan 8.150 nan 0.000 0.495 156 L N 1.887 123.123 121.223 0.021 0.000 2.426 156 L HA 0.199 4.539 4.340 -0.000 0.000 0.271 156 L C 0.110 177.010 176.870 0.049 0.000 1.169 156 L CA 0.554 55.419 54.840 0.042 0.000 0.836 156 L CB 0.883 42.964 42.059 0.037 0.000 1.112 156 L HN 0.704 nan 8.230 nan 0.000 0.465 157 Q N 1.997 121.849 119.800 0.087 0.000 2.301 157 Q HA 0.654 4.994 4.340 -0.000 0.000 0.267 157 Q C -0.717 175.332 176.000 0.081 0.000 1.035 157 Q CA -0.524 55.323 55.803 0.073 0.000 0.856 157 Q CB 2.288 31.075 28.738 0.081 0.000 1.337 157 Q HN 0.710 nan 8.270 nan 0.000 0.450 158 S N -2.028 113.699 115.700 0.045 0.000 2.556 158 S HA 0.674 5.144 4.470 -0.000 0.000 0.280 158 S C 0.364 174.976 174.600 0.021 0.000 1.141 158 S CA -0.050 58.177 58.200 0.045 0.000 0.883 158 S CB 1.445 64.671 63.200 0.042 0.000 1.103 158 S HN 0.928 nan 8.310 nan 0.000 0.453 159 G N 3.033 111.845 108.800 0.021 0.000 2.358 159 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.224 159 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.224 159 G C 0.484 175.380 174.900 -0.007 0.000 1.073 159 G CA 0.627 45.732 45.100 0.009 0.000 0.635 159 G HN 1.419 nan 8.290 nan 0.000 0.509 160 N N 1.243 119.926 118.700 -0.029 0.000 2.336 160 N HA 0.305 5.044 4.740 -0.000 0.000 0.189 160 N C 0.574 176.030 175.510 -0.091 0.000 1.113 160 N CA 0.937 53.951 53.050 -0.060 0.000 0.858 160 N CB 0.257 38.696 38.487 -0.080 0.000 0.970 160 N HN 0.773 nan 8.380 nan 0.000 0.471 161 S N -0.405 115.259 115.700 -0.059 0.000 2.475 161 S HA 0.472 4.942 4.470 -0.000 0.000 0.298 161 S C -0.582 174.038 174.600 0.033 0.000 1.119 161 S CA -0.929 57.246 58.200 -0.041 0.000 1.085 161 S CB 1.824 65.031 63.200 0.011 0.000 1.028 161 S HN 0.168 nan 8.310 nan 0.000 0.489 162 Q N 1.879 121.707 119.800 0.046 0.000 2.337 162 Q HA 0.246 4.586 4.340 -0.000 0.000 0.264 162 Q C -0.613 175.441 176.000 0.091 0.000 1.007 162 Q CA -0.404 55.435 55.803 0.060 0.000 0.727 162 Q CB 1.785 30.544 28.738 0.035 0.000 1.256 162 Q HN 0.845 nan 8.270 nan 0.000 0.467 163 E N 0.892 121.155 120.200 0.105 0.000 2.314 163 E HA 0.582 4.932 4.350 -0.000 0.000 0.262 163 E C -0.615 176.043 176.600 0.096 0.000 1.093 163 E CA -0.582 55.888 56.400 0.117 0.000 0.908 163 E CB 1.730 31.502 29.700 0.121 0.000 1.091 163 E HN 0.238 nan 8.360 nan 0.000 0.425 164 S N 0.232 115.997 115.700 0.108 0.000 2.541 164 S HA 0.490 4.960 4.470 -0.000 0.000 0.271 164 S C -1.425 173.247 174.600 0.120 0.000 1.133 164 S CA -0.689 57.570 58.200 0.098 0.000 0.876 164 S CB 1.642 64.895 63.200 0.089 0.000 1.105 164 S HN 0.387 nan 8.310 nan 0.000 0.470 165 V N 3.008 122.988 119.914 0.109 0.000 2.876 165 V HA 0.616 4.736 4.120 -0.000 0.000 0.312 165 V C 0.469 176.641 176.094 0.130 0.000 1.085 165 V CA -0.723 61.654 62.300 0.128 0.000 0.945 165 V CB 2.126 33.998 31.823 0.081 0.000 1.017 165 V HN 1.050 nan 8.190 nan 0.000 0.428 166 T N 0.261 114.910 114.554 0.159 0.000 2.816 166 T HA 0.450 4.800 4.350 -0.000 0.000 0.282 166 T C -0.093 174.731 174.700 0.207 0.000 0.993 166 T CA -0.686 61.498 62.100 0.141 0.000 0.994 166 T CB 1.006 69.931 68.868 0.096 0.000 1.025 166 T HN 0.563 nan 8.240 nan 0.000 0.529 167 E N 0.913 121.191 120.200 0.130 0.000 2.366 167 E HA 0.082 4.431 4.350 -0.000 0.000 0.266 167 E C 0.231 176.812 176.600 -0.030 0.000 1.051 167 E CA -0.249 56.234 56.400 0.138 0.000 0.884 167 E CB 0.794 30.547 29.700 0.089 0.000 1.006 167 E HN 0.724 nan 8.360 nan 0.000 0.417 168 Q N 1.905 121.591 119.800 -0.189 0.000 2.310 168 Q HA -0.136 4.204 4.340 -0.000 0.000 0.315 168 Q C -0.130 175.617 176.000 -0.422 0.000 1.081 168 Q CA 0.481 55.853 55.803 -0.718 0.000 0.981 168 Q CB 0.489 28.864 28.738 -0.605 0.000 1.184 168 Q HN 0.358 nan 8.270 nan 0.000 0.389 169 D N 1.567 121.724 120.400 -0.405 0.000 2.389 169 D HA -0.024 4.616 4.640 -0.000 0.000 0.247 169 D C 0.609 176.754 176.300 -0.258 0.000 1.128 169 D CA 0.378 54.221 54.000 -0.262 0.000 0.884 169 D CB 1.026 41.713 40.800 -0.189 0.000 1.194 169 D HN 0.739 nan 8.370 nan 0.000 0.441 170 S N 3.518 119.075 115.700 -0.239 0.000 2.423 170 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 170 S C 1.500 176.005 174.600 -0.159 0.000 1.014 170 S CA 0.695 58.752 58.200 -0.237 0.000 0.965 170 S CB 0.211 63.277 63.200 -0.224 0.000 0.785 170 S HN 0.356 nan 8.310 nan 0.000 0.495 171 K N 1.913 122.237 120.400 -0.127 0.000 2.078 171 K HA 0.082 4.402 4.320 -0.000 0.000 0.203 171 K C 1.511 178.055 176.600 -0.094 0.000 1.043 171 K CA 1.439 57.670 56.287 -0.092 0.000 0.960 171 K CB -0.092 32.367 32.500 -0.068 0.000 0.761 171 K HN 0.621 nan 8.250 nan 0.000 0.448 172 D N -1.297 119.040 120.400 -0.104 0.000 2.398 172 D HA 0.100 4.740 4.640 -0.000 0.000 0.210 172 D C -0.482 175.738 176.300 -0.133 0.000 1.094 172 D CA 0.104 54.044 54.000 -0.099 0.000 0.839 172 D CB 0.471 41.233 40.800 -0.064 0.000 0.963 172 D HN -0.089 nan 8.370 nan 0.000 0.506 173 S N -0.094 115.499 115.700 -0.178 0.000 3.521 173 S HA -0.178 4.292 4.470 -0.000 0.000 0.328 173 S C 0.611 175.098 174.600 -0.188 0.000 1.165 173 S CA 1.220 59.290 58.200 -0.216 0.000 0.941 173 S CB -2.310 60.758 63.200 -0.219 0.000 0.951 173 S HN 0.830 nan 8.310 nan 0.000 0.539 174 T N -2.005 112.433 114.554 -0.193 0.000 2.870 174 T HA 0.836 5.186 4.350 -0.000 0.000 0.277 174 T C -0.338 174.134 174.700 -0.380 0.000 1.000 174 T CA -0.694 61.341 62.100 -0.109 0.000 0.982 174 T CB 1.312 70.164 68.868 -0.028 0.000 1.249 174 T HN 0.164 nan 8.240 nan 0.000 0.589 175 Y N -1.289 118.818 120.300 -0.322 0.000 2.698 175 Y HA 0.720 5.270 4.550 -0.000 0.000 0.332 175 Y C 0.165 175.762 175.900 -0.503 0.000 1.119 175 Y CA -0.897 56.945 58.100 -0.429 0.000 1.109 175 Y CB 2.466 40.561 38.460 -0.609 0.000 1.308 175 Y HN 0.848 nan 8.280 nan 0.000 0.499 176 S N 0.706 116.390 115.700 -0.026 0.000 2.579 176 S HA 0.709 5.179 4.470 -0.000 0.000 0.272 176 S C -1.997 172.851 174.600 0.413 0.000 1.141 176 S CA -0.742 57.638 58.200 0.300 0.000 0.843 176 S CB 2.201 65.534 63.200 0.222 0.000 1.122 176 S HN 0.545 nan 8.310 nan 0.000 0.468 177 L N 1.925 123.442 121.223 0.489 0.000 2.409 177 L HA 0.817 5.157 4.340 -0.000 0.000 0.262 177 L C -1.188 175.802 176.870 0.199 0.000 0.992 177 L CA -0.307 54.714 54.840 0.302 0.000 0.817 177 L CB 2.084 44.313 42.059 0.284 0.000 1.350 177 L HN 0.819 nan 8.230 nan 0.000 0.411 178 S N 1.329 117.134 115.700 0.174 0.000 2.707 178 S HA 0.530 4.999 4.470 -0.000 0.000 0.303 178 S C -0.815 173.897 174.600 0.186 0.000 1.132 178 S CA -0.561 57.747 58.200 0.180 0.000 1.046 178 S CB 1.617 64.921 63.200 0.175 0.000 1.004 178 S HN 0.532 nan 8.310 nan 0.000 0.483 179 S N 3.051 118.892 115.700 0.235 0.000 2.520 179 S HA 0.569 5.039 4.470 -0.000 0.000 0.324 179 S C -0.340 174.531 174.600 0.452 0.000 1.069 179 S CA -0.412 57.983 58.200 0.325 0.000 1.121 179 S CB 0.337 63.760 63.200 0.372 0.000 0.971 179 S HN 0.802 nan 8.310 nan 0.000 0.463 180 T N 5.200 119.902 114.554 0.247 0.000 2.845 180 T HA 0.504 4.854 4.350 -0.000 0.000 0.288 180 T C -0.648 173.977 174.700 -0.125 0.000 0.980 180 T CA -0.427 61.736 62.100 0.106 0.000 1.071 180 T CB 1.049 69.946 68.868 0.049 0.000 0.941 180 T HN 0.481 nan 8.240 nan 0.000 0.487 181 L N 3.504 124.469 121.223 -0.431 0.000 2.333 181 L HA 0.574 4.914 4.340 -0.000 0.000 0.280 181 L C -0.318 176.331 176.870 -0.368 0.000 1.004 181 L CA -0.113 54.335 54.840 -0.653 0.000 0.820 181 L CB 1.710 42.922 42.059 -1.412 0.000 1.247 181 L HN 0.731 nan 8.230 nan 0.000 0.416 182 T N 5.004 119.415 114.554 -0.239 0.000 2.829 182 T HA 0.822 5.172 4.350 -0.000 0.000 0.280 182 T C -0.788 173.850 174.700 -0.103 0.000 0.999 182 T CA -0.544 61.465 62.100 -0.151 0.000 0.983 182 T CB 1.384 70.190 68.868 -0.102 0.000 0.968 182 T HN 0.315 nan 8.240 nan 0.000 0.446 183 L N 1.365 122.548 121.223 -0.068 0.000 2.424 183 L HA 0.665 5.004 4.340 -0.000 0.000 0.258 183 L C 0.501 177.375 176.870 0.006 0.000 0.995 183 L CA -1.072 53.767 54.840 -0.001 0.000 0.821 183 L CB 1.842 43.949 42.059 0.078 0.000 1.383 183 L HN 0.790 nan 8.230 nan 0.000 0.410 184 S N -0.306 115.413 115.700 0.032 0.000 2.584 184 S HA 0.194 4.664 4.470 -0.000 0.000 0.270 184 S C 1.031 175.664 174.600 0.055 0.000 1.346 184 S CA -0.144 58.072 58.200 0.026 0.000 1.018 184 S CB 0.946 64.165 63.200 0.032 0.000 0.899 184 S HN 0.710 nan 8.310 nan 0.000 0.542 185 K N 1.697 122.115 120.400 0.030 0.000 2.113 185 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 185 K C 1.938 178.610 176.600 0.119 0.000 1.047 185 K CA 1.903 58.221 56.287 0.051 0.000 0.928 185 K CB -1.132 31.382 32.500 0.023 0.000 0.716 185 K HN 0.743 nan 8.250 nan 0.000 0.446 186 A N 0.939 123.815 122.820 0.093 0.000 1.824 186 A HA -0.199 4.120 4.320 -0.000 0.000 0.215 186 A C 2.109 179.778 177.584 0.143 0.000 1.209 186 A CA 2.067 54.163 52.037 0.098 0.000 0.614 186 A CB -1.385 17.654 19.000 0.066 0.000 0.852 186 A HN 0.552 nan 8.150 nan 0.000 0.447 187 D N -2.370 118.120 120.400 0.149 0.000 2.271 187 D HA -0.199 4.441 4.640 -0.000 0.000 0.207 187 D C 1.515 178.013 176.300 0.330 0.000 0.983 187 D CA 1.385 55.512 54.000 0.211 0.000 0.878 187 D CB -0.211 40.694 40.800 0.175 0.000 0.920 187 D HN 0.545 nan 8.370 nan 0.000 0.479 188 Y N 1.186 121.582 120.300 0.160 0.000 2.130 188 Y HA 0.054 4.604 4.550 -0.000 0.000 0.287 188 Y C 0.575 176.628 175.900 0.255 0.000 1.124 188 Y CA 1.184 59.403 58.100 0.198 0.000 1.118 188 Y CB -0.070 38.416 38.460 0.044 0.000 0.994 188 Y HN -0.092 nan 8.280 nan 0.000 0.497 189 E N 1.754 122.129 120.200 0.292 0.000 1.774 189 E HA 0.016 4.365 4.350 -0.000 0.000 0.265 189 E C 0.504 177.152 176.600 0.080 0.000 1.207 189 E CA 0.298 56.796 56.400 0.162 0.000 1.054 189 E CB 0.025 29.821 29.700 0.160 0.000 1.074 189 E HN 0.408 nan 8.360 nan 0.000 0.433 190 K N 1.135 121.547 120.400 0.021 0.000 2.116 190 K HA -0.005 4.314 4.320 -0.000 0.000 0.125 190 K C -0.007 176.414 176.600 -0.299 0.000 2.138 190 K CA -0.134 56.080 56.287 -0.123 0.000 1.184 190 K CB 0.332 32.750 32.500 -0.136 0.000 2.323 190 K HN 0.281 nan 8.250 nan 0.000 0.469 191 H N -0.256 118.743 119.070 -0.117 0.000 2.760 191 H HA 0.319 4.875 4.556 -0.000 0.000 0.301 191 H C 0.241 175.385 175.328 -0.306 0.000 1.498 191 H CA -0.320 55.586 56.048 -0.237 0.000 1.525 191 H CB 2.150 31.705 29.762 -0.345 0.000 1.771 191 H HN -0.081 nan 8.280 nan 0.000 0.827 192 K N -0.102 120.120 120.400 -0.296 0.000 2.642 192 K HA 0.120 4.440 4.320 -0.000 0.000 0.214 192 K C -0.451 175.856 176.600 -0.489 0.000 1.451 192 K CA 0.039 56.147 56.287 -0.298 0.000 0.917 192 K CB 0.225 32.617 32.500 -0.179 0.000 1.779 192 K HN 0.210 nan 8.250 nan 0.000 0.447 193 V N 3.132 122.749 119.914 -0.495 0.000 2.385 193 V HA 0.390 4.510 4.120 -0.000 0.000 0.269 193 V C -1.529 174.186 176.094 -0.632 0.000 1.043 193 V CA -0.479 61.542 62.300 -0.466 0.000 0.906 193 V CB 0.243 31.928 31.823 -0.230 0.000 0.995 193 V HN 0.281 nan 8.190 nan 0.000 0.467 194 Y N 5.954 126.023 120.300 -0.386 0.000 2.491 194 Y HA 0.714 5.263 4.550 -0.000 0.000 0.334 194 Y C 0.614 176.552 175.900 0.063 0.000 0.969 194 Y CA -0.181 57.817 58.100 -0.171 0.000 1.241 194 Y CB 1.260 39.541 38.460 -0.299 0.000 1.105 194 Y HN 0.813 nan 8.280 nan 0.000 0.503 195 A N 2.052 124.991 122.820 0.198 0.000 2.317 195 A HA 0.581 4.901 4.320 -0.000 0.000 0.327 195 A C -0.813 176.752 177.584 -0.032 0.000 1.178 195 A CA -0.673 51.422 52.037 0.097 0.000 0.817 195 A CB 0.667 19.672 19.000 0.009 0.000 1.189 195 A HN 0.847 nan 8.150 nan 0.000 0.489 196 c N 3.174 121.619 118.600 -0.258 0.000 2.258 196 c HA 0.582 5.152 4.570 -0.000 0.000 0.321 196 c C 0.029 173.879 174.090 -0.399 0.000 1.168 196 c CA -0.484 55.447 56.329 -0.664 0.000 1.531 196 c CB -1.092 40.950 42.510 -0.780 0.000 2.095 196 c HN 0.909 nan 8.230 nan 0.000 0.449 197 E N 4.382 124.379 120.200 -0.339 0.000 2.227 197 E HA 0.642 4.991 4.350 -0.000 0.000 0.282 197 E C -1.157 175.303 176.600 -0.234 0.000 1.015 197 E CA -0.325 55.943 56.400 -0.219 0.000 0.823 197 E CB 1.342 30.959 29.700 -0.138 0.000 1.081 197 E HN 0.637 nan 8.360 nan 0.000 0.396 198 V N 3.284 123.078 119.914 -0.201 0.000 2.823 198 V HA 0.474 4.594 4.120 -0.000 0.000 0.312 198 V C -0.438 175.574 176.094 -0.138 0.000 1.072 198 V CA -0.743 61.438 62.300 -0.199 0.000 0.937 198 V CB 2.294 33.962 31.823 -0.258 0.000 1.013 198 V HN 0.815 nan 8.190 nan 0.000 0.430 199 T N 3.137 117.625 114.554 -0.110 0.000 2.900 199 T HA 0.744 5.094 4.350 -0.000 0.000 0.295 199 T C -0.982 173.734 174.700 0.026 0.000 1.044 199 T CA -0.492 61.579 62.100 -0.048 0.000 0.995 199 T CB 1.694 70.537 68.868 -0.040 0.000 1.072 199 T HN 0.916 nan 8.240 nan 0.000 0.473 200 H N 0.282 119.297 119.070 -0.091 0.000 2.894 200 H HA 0.155 4.711 4.556 -0.000 0.000 0.282 200 H C -1.438 173.872 175.328 -0.029 0.000 1.448 200 H CA -0.590 55.418 56.048 -0.066 0.000 1.158 200 H CB 1.310 31.012 29.762 -0.100 0.000 1.818 200 H HN 0.595 nan 8.280 nan 0.000 0.493 201 Q N -0.175 119.294 119.800 -0.551 0.000 2.306 201 Q HA 0.352 4.692 4.340 -0.000 0.000 0.241 201 Q C 0.777 176.718 176.000 -0.097 0.000 0.948 201 Q CA 0.692 56.326 55.803 -0.282 0.000 0.886 201 Q CB 1.448 30.008 28.738 -0.298 0.000 1.227 201 Q HN 0.904 nan 8.270 nan 0.000 0.457 202 G N 1.263 110.063 108.800 -0.000 0.000 2.527 202 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 202 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 202 G C 0.089 175.026 174.900 0.062 0.000 1.177 202 G CA -0.420 44.722 45.100 0.071 0.000 0.695 202 G HN 0.496 nan 8.290 nan 0.000 0.517 203 L N 3.289 124.558 121.223 0.076 0.000 2.401 203 L HA 0.261 4.601 4.340 -0.000 0.000 0.283 203 L C 2.049 178.921 176.870 0.004 0.000 1.151 203 L CA 0.221 55.078 54.840 0.028 0.000 0.942 203 L CB 0.813 42.883 42.059 0.018 0.000 1.283 203 L HN 0.455 nan 8.230 nan 0.000 0.442 204 S N 0.904 116.603 115.700 -0.002 0.000 2.368 204 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 204 S C 0.801 175.392 174.600 -0.016 0.000 1.044 204 S CA 1.145 59.340 58.200 -0.009 0.000 1.062 204 S CB -0.170 63.026 63.200 -0.008 0.000 0.931 204 S HN 0.631 nan 8.310 nan 0.000 0.440 205 S N 1.625 117.312 115.700 -0.021 0.000 2.568 205 S HA 0.597 5.066 4.470 -0.000 0.000 0.293 205 S C -3.011 171.566 174.600 -0.038 0.000 1.089 205 S CA -1.528 56.656 58.200 -0.027 0.000 0.945 205 S CB 1.393 64.577 63.200 -0.026 0.000 1.077 205 S HN 0.031 nan 8.310 nan 0.000 0.485 206 P HA 0.118 nan 4.420 nan 0.000 0.262 206 P C -1.133 176.122 177.300 -0.074 0.000 1.182 206 P CA -0.063 63.001 63.100 -0.061 0.000 0.761 206 P CB 0.258 31.923 31.700 -0.058 0.000 0.795 207 V N 4.589 124.444 119.914 -0.100 0.000 2.383 207 V HA 0.256 4.376 4.120 -0.000 0.000 0.275 207 V C 0.360 176.372 176.094 -0.137 0.000 1.036 207 V CA 0.050 62.280 62.300 -0.117 0.000 0.889 207 V CB 1.297 33.034 31.823 -0.144 0.000 0.985 207 V HN 0.515 nan 8.190 nan 0.000 0.459 208 T N 5.762 120.248 114.554 -0.113 0.000 2.779 208 T HA 0.471 4.821 4.350 -0.000 0.000 0.280 208 T C -0.375 174.266 174.700 -0.098 0.000 0.987 208 T CA -0.836 61.196 62.100 -0.113 0.000 0.966 208 T CB 1.114 69.934 68.868 -0.079 0.000 0.933 208 T HN 0.384 nan 8.240 nan 0.000 0.442 209 K N 2.444 122.775 120.400 -0.115 0.000 2.507 209 K HA 0.602 4.922 4.320 -0.000 0.000 0.253 209 K C -0.509 176.099 176.600 0.014 0.000 0.969 209 K CA -0.450 55.796 56.287 -0.069 0.000 0.908 209 K CB 1.865 34.288 32.500 -0.129 0.000 1.127 209 K HN 0.584 nan 8.250 nan 0.000 0.437 210 S N 2.683 118.438 115.700 0.091 0.000 2.671 210 S HA 0.852 5.322 4.470 -0.000 0.000 0.299 210 S C -0.995 173.809 174.600 0.339 0.000 1.116 210 S CA -0.592 57.728 58.200 0.200 0.000 0.912 210 S CB 0.776 64.023 63.200 0.079 0.000 1.130 210 S HN 0.429 nan 8.310 nan 0.000 0.501 211 F N 0.493 120.523 119.950 0.134 0.000 3.413 211 F HA 0.836 5.363 4.527 -0.000 0.000 0.328 211 F C -1.264 174.633 175.800 0.162 0.000 1.209 211 F CA -1.016 57.070 58.000 0.144 0.000 0.930 211 F CB 0.325 39.428 39.000 0.173 0.000 1.559 211 F HN 0.690 nan 8.300 nan 0.000 0.523 212 N N -1.146 117.567 118.700 0.022 0.000 3.046 212 N HA 0.662 5.402 4.740 -0.000 0.000 0.243 212 N C -1.604 173.977 175.510 0.118 0.000 1.452 212 N CA -0.846 52.147 53.050 -0.095 0.000 0.882 212 N CB 1.716 40.190 38.487 -0.021 0.000 1.425 212 N HN 1.036 nan 8.380 nan 0.000 0.517 213 R N 0.000 120.528 120.500 0.047 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 213 R CA 0.000 56.171 56.100 0.119 0.000 0.921 213 R CB 0.000 30.405 30.300 0.175 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535