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 3lep_1_A DATA FIRST_RESID 0 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPCGFKPGK EFFPLDESGN VVPSDTNILD TWAAMEELVD DATA SEQUENCE EGLVKAIGIS NFNHLQVEMI LNKPGLKYKP AVNQIECHPY LTQEKLIQYC DATA SEQUENCE QSKGIVVTAY SPLGSPDRPW AKPEDPSLLE DPRIKAIAAK HNKTTAQVLI DATA SEQUENCE RFPMQRNLVV IPKSVTPERI AENFKVFDFE LSSQDMTTLL SYNRNWRVCA DATA SEQUENCE LLSCTSHKDY PFHE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.315 176.300 0.025 0.000 1.140 0 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 0 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 1 A N 1.415 124.239 122.820 0.008 0.000 2.466 1 A HA 0.485 4.824 4.320 0.032 0.000 0.238 1 A C 1.201 178.807 177.584 0.037 0.000 1.074 1 A CA 0.480 52.522 52.037 0.008 0.000 0.774 1 A CB -0.192 18.802 19.000 -0.011 0.000 1.015 1 A HN 1.505 nan 8.150 nan 0.000 0.498 2 S N 1.456 117.162 115.700 0.009 0.000 2.481 2 S HA 0.007 4.496 4.470 0.032 0.000 0.231 2 S C 0.766 175.384 174.600 0.030 0.000 0.996 2 S CA 0.620 58.833 58.200 0.022 0.000 0.942 2 S CB -0.106 62.994 63.200 -0.168 0.000 0.768 2 S HN 0.691 nan 8.310 nan 0.000 0.520 3 R N -0.119 120.377 120.500 -0.006 0.000 2.750 3 R HA 0.650 5.009 4.340 0.032 0.000 0.281 3 R C -1.372 174.900 176.300 -0.046 0.000 0.972 3 R CA -0.694 55.385 56.100 -0.036 0.000 0.912 3 R CB 1.933 32.209 30.300 -0.039 0.000 1.187 3 R HN 0.280 nan 8.270 nan 0.000 0.464 4 I N 2.526 123.050 120.570 -0.077 0.000 2.441 4 I HA 0.243 4.432 4.170 0.032 0.000 0.295 4 I C -0.866 175.206 176.117 -0.075 0.000 0.994 4 I CA -1.259 59.997 61.300 -0.072 0.000 1.144 4 I CB 1.475 39.428 38.000 -0.079 0.000 1.314 4 I HN 0.428 nan 8.210 nan 0.000 0.445 5 L N 8.191 129.383 121.223 -0.051 0.000 2.360 5 L HA 0.367 4.726 4.340 0.032 0.000 0.276 5 L C -0.817 176.031 176.870 -0.037 0.000 1.121 5 L CA 0.351 55.170 54.840 -0.036 0.000 0.845 5 L CB 0.466 42.510 42.059 -0.026 0.000 1.143 5 L HN 0.489 nan 8.230 nan 0.000 0.452 6 L N 4.078 125.287 121.223 -0.022 0.000 2.439 6 L HA 0.338 4.697 4.340 0.032 0.000 0.259 6 L C 1.110 177.979 176.870 -0.001 0.000 1.129 6 L CA -0.684 54.150 54.840 -0.010 0.000 0.803 6 L CB 0.639 42.711 42.059 0.021 0.000 1.161 6 L HN 0.756 nan 8.230 nan 0.000 0.462 7 N N 0.368 119.069 118.700 0.002 0.000 2.515 7 N HA -0.144 4.615 4.740 0.032 0.000 0.191 7 N C 0.584 176.109 175.510 0.025 0.000 1.182 7 N CA 0.306 53.361 53.050 0.009 0.000 0.879 7 N CB -0.532 37.958 38.487 0.005 0.000 0.984 7 N HN 0.640 nan 8.380 nan 0.000 0.453 8 N N -0.610 118.102 118.700 0.020 0.000 2.280 8 N HA 0.120 4.879 4.740 0.032 0.000 0.192 8 N C 1.099 176.608 175.510 -0.002 0.000 1.109 8 N CA 0.529 53.581 53.050 0.003 0.000 0.855 8 N CB -0.182 38.288 38.487 -0.028 0.000 0.974 8 N HN 0.277 nan 8.380 nan 0.000 0.482 9 G N -0.930 107.873 108.800 0.006 0.000 2.176 9 G HA2 -0.181 3.798 3.960 0.032 0.000 0.253 9 G HA3 -0.181 3.798 3.960 0.032 0.000 0.253 9 G C 0.206 175.111 174.900 0.009 0.000 0.979 9 G CA 0.245 45.346 45.100 0.002 0.000 0.641 9 G HN 0.828 nan 8.290 nan 0.000 0.530 10 A N -0.178 122.659 122.820 0.028 0.000 2.282 10 A HA 0.789 5.128 4.320 0.032 0.000 0.319 10 A C 0.271 177.893 177.584 0.064 0.000 1.121 10 A CA -0.203 51.872 52.037 0.063 0.000 0.836 10 A CB 0.781 19.849 19.000 0.113 0.000 1.146 10 A HN 0.319 nan 8.150 nan 0.000 0.494 11 K N 0.531 120.974 120.400 0.071 0.000 2.182 11 K HA 0.519 4.858 4.320 0.032 0.000 0.262 11 K C -0.902 175.659 176.600 -0.065 0.000 0.957 11 K CA -0.141 56.148 56.287 0.003 0.000 0.842 11 K CB 1.871 34.374 32.500 0.004 0.000 1.099 11 K HN 0.753 nan 8.250 nan 0.000 0.438 12 M N 4.210 123.636 119.600 -0.290 0.000 2.243 12 M HA 0.355 4.854 4.480 0.032 0.000 0.324 12 M C -2.571 173.463 176.300 -0.443 0.000 1.031 12 M CA -2.120 52.697 55.300 -0.805 0.000 0.949 12 M CB 1.791 33.825 32.600 -0.944 0.000 1.615 12 M HN 0.203 nan 8.290 nan 0.000 0.430 13 P HA 0.035 nan 4.420 nan 0.000 0.267 13 P C 0.566 177.901 177.300 0.058 0.000 1.205 13 P CA 0.062 63.147 63.100 -0.026 0.000 0.765 13 P CB 0.149 31.928 31.700 0.132 0.000 0.828 14 I N 0.918 121.538 120.570 0.082 0.000 2.830 14 I HA 0.039 4.228 4.170 0.032 0.000 0.263 14 I C 0.254 176.445 176.117 0.122 0.000 1.230 14 I CA 1.024 62.370 61.300 0.078 0.000 1.480 14 I CB -0.102 37.916 38.000 0.030 0.000 1.095 14 I HN 0.096 nan 8.210 nan 0.000 0.455 15 L N 2.168 123.505 121.223 0.190 0.000 2.313 15 L HA 0.852 5.211 4.340 0.032 0.000 0.283 15 L C -0.055 176.937 176.870 0.203 0.000 1.013 15 L CA -0.239 54.692 54.840 0.152 0.000 0.816 15 L CB 1.234 43.351 42.059 0.096 0.000 1.236 15 L HN 0.156 nan 8.230 nan 0.000 0.419 16 G N 3.692 112.502 108.800 0.017 0.000 2.658 16 G HA2 0.547 4.526 3.960 0.032 0.000 0.292 16 G HA3 0.547 4.526 3.960 0.032 0.000 0.292 16 G C -2.002 172.974 174.900 0.126 0.000 1.320 16 G CA -0.766 44.225 45.100 -0.182 0.000 0.933 16 G HN 0.593 nan 8.290 nan 0.000 0.476 17 L N 1.383 122.662 121.223 0.093 0.000 2.264 17 L HA 0.705 5.064 4.340 0.032 0.000 0.289 17 L C 0.815 177.689 176.870 0.007 0.000 1.044 17 L CA -0.233 54.604 54.840 -0.004 0.000 0.807 17 L CB 0.858 42.765 42.059 -0.254 0.000 1.192 17 L HN 0.644 nan 8.230 nan 0.000 0.425 18 G N 1.961 110.787 108.800 0.043 0.000 2.503 18 G HA2 0.419 4.398 3.960 0.032 0.000 0.257 18 G HA3 0.419 4.398 3.960 0.032 0.000 0.257 18 G C 0.424 175.358 174.900 0.056 0.000 1.214 18 G CA 0.306 45.455 45.100 0.082 0.000 0.839 18 G HN 0.809 nan 8.290 nan 0.000 0.559 19 T N -2.917 111.698 114.554 0.101 0.000 3.087 19 T HA 0.054 4.423 4.350 0.032 0.000 0.283 19 T C 0.101 174.799 174.700 -0.004 0.000 0.956 19 T CA -0.502 61.645 62.100 0.079 0.000 0.894 19 T CB -0.096 68.869 68.868 0.162 0.000 1.160 19 T HN 0.450 nan 8.240 nan 0.000 0.532 20 W N 3.938 124.950 121.300 -0.479 0.000 2.308 20 W HA 0.447 5.128 4.660 0.036 0.000 0.324 20 W C 0.541 176.837 176.519 -0.371 0.000 1.387 20 W CA -0.402 56.420 57.345 -0.871 0.000 1.250 20 W CB 0.040 28.817 29.460 -1.138 0.000 1.257 20 W HN 0.439 nan 8.180 nan 0.000 0.554 21 K N 2.086 122.221 120.400 -0.441 0.000 3.548 21 K HA -0.184 4.155 4.320 0.032 0.000 0.296 21 K C 0.286 176.746 176.600 -0.233 0.000 1.324 21 K CA 1.036 57.050 56.287 -0.455 0.000 0.976 21 K CB -1.856 30.178 32.500 -0.777 0.000 1.294 21 K HN 0.367 nan 8.250 nan 0.000 0.464 22 S N 2.559 118.174 115.700 -0.142 0.000 2.465 22 S HA 0.197 4.686 4.470 0.032 0.000 0.280 22 S C -2.157 172.416 174.600 -0.044 0.000 1.232 22 S CA -0.798 57.352 58.200 -0.083 0.000 1.066 22 S CB 0.543 63.716 63.200 -0.046 0.000 0.929 22 S HN 0.003 nan 8.310 nan 0.000 0.494 23 P HA 0.102 nan 4.420 nan 0.000 0.269 23 P C -1.695 175.602 177.300 -0.004 0.000 1.209 23 P CA -1.315 61.770 63.100 -0.025 0.000 0.776 23 P CB 0.134 31.815 31.700 -0.032 0.000 0.876 24 P HA -0.121 nan 4.420 nan 0.000 0.220 24 P C 1.253 178.559 177.300 0.009 0.000 1.148 24 P CA 1.584 64.696 63.100 0.019 0.000 0.803 24 P CB -0.301 31.416 31.700 0.029 0.000 0.782 25 G N -0.580 108.221 108.800 0.002 0.000 2.920 25 G HA2 -0.106 3.873 3.960 0.032 0.000 0.208 25 G HA3 -0.106 3.873 3.960 0.032 0.000 0.208 25 G C 1.376 176.271 174.900 -0.009 0.000 1.159 25 G CA 0.183 45.282 45.100 -0.002 0.000 0.784 25 G HN 0.330 nan 8.290 nan 0.000 0.535 26 Q N -1.116 118.677 119.800 -0.013 0.000 2.322 26 Q HA 0.224 4.583 4.340 0.032 0.000 0.250 26 Q C 2.168 178.155 176.000 -0.022 0.000 0.853 26 Q CA -0.130 55.661 55.803 -0.020 0.000 0.951 26 Q CB 0.659 29.380 28.738 -0.029 0.000 1.114 26 Q HN 0.241 nan 8.270 nan 0.000 0.523 27 V N 0.684 120.589 119.914 -0.015 0.000 2.667 27 V HA -0.182 3.957 4.120 0.032 0.000 0.252 27 V C 1.770 177.855 176.094 -0.015 0.000 1.065 27 V CA 2.075 64.366 62.300 -0.015 0.000 1.083 27 V CB -0.112 31.713 31.823 0.003 0.000 0.692 27 V HN 0.393 nan 8.190 nan 0.000 0.468 28 T N 0.058 114.606 114.554 -0.009 0.000 2.708 28 T HA -0.201 4.168 4.350 0.032 0.000 0.266 28 T C 1.789 176.477 174.700 -0.020 0.000 1.037 28 T CA 1.905 63.999 62.100 -0.010 0.000 1.146 28 T CB -0.204 68.662 68.868 -0.005 0.000 0.865 28 T HN 0.564 nan 8.240 nan 0.000 0.435 29 E N 1.440 121.627 120.200 -0.021 0.000 2.110 29 E HA -0.011 4.358 4.350 0.032 0.000 0.193 29 E C 2.195 178.770 176.600 -0.040 0.000 0.988 29 E CA 1.265 57.649 56.400 -0.026 0.000 0.804 29 E CB -0.571 29.116 29.700 -0.022 0.000 0.745 29 E HN 0.425 nan 8.360 nan 0.000 0.458 30 A N 0.001 122.792 122.820 -0.048 0.000 1.883 30 A HA -0.163 4.176 4.320 0.032 0.000 0.217 30 A C 2.493 180.014 177.584 -0.105 0.000 1.186 30 A CA 1.812 53.803 52.037 -0.076 0.000 0.624 30 A CB -0.807 18.147 19.000 -0.076 0.000 0.822 30 A HN 0.206 nan 8.150 nan 0.000 0.444 31 V N -0.030 119.835 119.914 -0.081 0.000 2.453 31 V HA -0.236 3.903 4.120 0.032 0.000 0.247 31 V C 2.411 178.462 176.094 -0.072 0.000 1.048 31 V CA 2.214 64.462 62.300 -0.087 0.000 1.049 31 V CB -0.671 31.126 31.823 -0.044 0.000 0.672 31 V HN 0.534 nan 8.190 nan 0.000 0.457 32 K N -0.149 120.222 120.400 -0.049 0.000 2.032 32 K HA -0.162 4.177 4.320 0.032 0.000 0.209 32 K C 2.097 178.671 176.600 -0.043 0.000 1.048 32 K CA 1.582 57.847 56.287 -0.036 0.000 0.927 32 K CB -0.481 32.004 32.500 -0.025 0.000 0.712 32 K HN 0.311 nan 8.250 nan 0.000 0.441 33 V N 1.357 121.240 119.914 -0.052 0.000 2.343 33 V HA -0.280 3.859 4.120 0.032 0.000 0.247 33 V C 2.359 178.416 176.094 -0.062 0.000 1.051 33 V CA 2.042 64.314 62.300 -0.046 0.000 1.036 33 V CB -0.713 31.085 31.823 -0.042 0.000 0.654 33 V HN 0.392 nan 8.190 nan 0.000 0.451 34 A N -0.002 122.735 122.820 -0.139 0.000 1.883 34 A HA -0.219 4.120 4.320 0.032 0.000 0.217 34 A C 2.178 179.739 177.584 -0.038 0.000 1.186 34 A CA 2.197 54.095 52.037 -0.232 0.000 0.624 34 A CB -0.597 18.045 19.000 -0.597 0.000 0.822 34 A HN 0.509 nan 8.150 nan 0.000 0.444 35 I N -0.209 120.335 120.570 -0.044 0.000 2.226 35 I HA -0.235 3.954 4.170 0.032 0.000 0.245 35 I C 1.798 177.897 176.117 -0.030 0.000 1.100 35 I CA 1.469 62.762 61.300 -0.012 0.000 1.374 35 I CB -0.496 37.501 38.000 -0.005 0.000 1.057 35 I HN 0.245 nan 8.210 nan 0.000 0.413 36 D N 0.412 120.794 120.400 -0.029 0.000 2.182 36 D HA -0.135 4.524 4.640 0.032 0.000 0.201 36 D C 2.053 178.330 176.300 -0.038 0.000 0.986 36 D CA 1.535 55.520 54.000 -0.025 0.000 0.847 36 D CB -0.110 40.680 40.800 -0.016 0.000 0.942 36 D HN 0.376 nan 8.370 nan 0.000 0.467 37 V N -3.821 116.063 119.914 -0.052 0.000 3.647 37 V HA 0.552 4.691 4.120 0.032 0.000 0.279 37 V C 1.321 177.231 176.094 -0.306 0.000 1.314 37 V CA 0.850 63.102 62.300 -0.081 0.000 1.125 37 V CB 0.424 32.252 31.823 0.009 0.000 0.907 37 V HN 0.220 nan 8.190 nan 0.000 0.434 38 G N -1.232 107.341 108.800 -0.377 0.000 2.318 38 G HA2 -0.185 3.794 3.960 0.032 0.000 0.172 38 G HA3 -0.185 3.794 3.960 0.032 0.000 0.172 38 G C -0.249 174.243 174.900 -0.681 0.000 1.002 38 G CA -0.142 44.615 45.100 -0.571 0.000 0.697 38 G HN 0.477 nan 8.290 nan 0.000 0.483 39 Y N 1.191 121.061 120.300 -0.716 0.000 2.597 39 Y HA 0.510 5.079 4.550 0.031 0.000 0.336 39 Y C 1.720 177.597 175.900 -0.038 0.000 1.216 39 Y CA 0.235 58.185 58.100 -0.250 0.000 1.463 39 Y CB 0.634 39.029 38.460 -0.108 0.000 1.303 39 Y HN -0.001 nan 8.280 nan 0.000 0.576 40 R N 1.262 121.921 120.500 0.265 0.000 2.549 40 R HA 0.084 4.443 4.340 0.032 0.000 0.344 40 R C -0.758 175.746 176.300 0.339 0.000 0.979 40 R CA -0.091 56.148 56.100 0.232 0.000 1.140 40 R CB 0.102 30.512 30.300 0.183 0.000 1.377 40 R HN 0.799 nan 8.270 nan 0.000 0.541 41 H N 0.371 119.600 119.070 0.265 0.000 2.782 41 H HA 0.416 4.990 4.556 0.031 0.000 0.347 41 H C -1.072 174.409 175.328 0.255 0.000 1.038 41 H CA -0.672 55.547 56.048 0.284 0.000 1.255 41 H CB 1.378 31.286 29.762 0.243 0.000 1.623 41 H HN -0.184 nan 8.280 nan 0.000 0.525 42 I N 4.222 125.045 120.570 0.422 0.000 2.436 42 I HA 0.126 4.315 4.170 0.032 0.000 0.289 42 I C -0.408 175.882 176.117 0.289 0.000 1.010 42 I CA -0.565 60.868 61.300 0.222 0.000 1.098 42 I CB 1.447 39.530 38.000 0.138 0.000 1.266 42 I HN 0.726 nan 8.210 nan 0.000 0.434 43 D N 5.129 125.643 120.400 0.191 0.000 2.280 43 D HA 0.537 5.196 4.640 0.032 0.000 0.236 43 D C -0.830 175.611 176.300 0.234 0.000 1.082 43 D CA 0.110 54.250 54.000 0.234 0.000 0.834 43 D CB 0.993 41.917 40.800 0.207 0.000 1.100 43 D HN 0.524 nan 8.370 nan 0.000 0.486 44 C N 2.774 122.189 119.300 0.191 0.000 2.973 44 C HA 1.046 5.525 4.460 0.032 0.000 0.329 44 C C -0.365 174.590 174.990 -0.058 0.000 1.327 44 C CA -0.610 58.507 59.018 0.164 0.000 1.632 44 C CB 0.976 28.784 27.740 0.112 0.000 2.098 44 C HN 0.795 nan 8.230 nan 0.000 0.469 45 A N -0.825 121.844 122.820 -0.252 0.000 2.594 45 A HA 0.581 4.920 4.320 0.032 0.000 0.296 45 A C -0.070 177.360 177.584 -0.257 0.000 1.061 45 A CA -0.258 51.491 52.037 -0.480 0.000 0.689 45 A CB 0.209 18.520 19.000 -1.148 0.000 1.280 45 A HN 1.068 nan 8.150 nan 0.000 0.406 46 H N 1.424 120.396 119.070 -0.164 0.000 2.352 46 H HA -0.117 4.458 4.556 0.032 0.000 0.299 46 H C 1.615 176.809 175.328 -0.223 0.000 1.097 46 H CA 3.118 59.102 56.048 -0.107 0.000 1.311 46 H CB 0.309 30.036 29.762 -0.058 0.000 1.377 46 H HN 0.466 nan 8.280 nan 0.000 0.504 47 V N 0.159 119.755 119.914 -0.529 0.000 2.913 47 V HA -0.207 3.932 4.120 0.032 0.000 0.260 47 V C 1.270 177.195 176.094 -0.282 0.000 1.098 47 V CA 1.324 63.053 62.300 -0.952 0.000 1.121 47 V CB -0.779 30.142 31.823 -1.503 0.000 0.714 47 V HN 0.513 nan 8.190 nan 0.000 0.487 48 Y N 0.326 120.555 120.300 -0.119 0.000 2.571 48 Y HA 0.056 4.626 4.550 0.033 0.000 0.294 48 Y C 1.875 177.812 175.900 0.063 0.000 1.141 48 Y CA 0.040 58.181 58.100 0.068 0.000 1.308 48 Y CB -0.847 37.706 38.460 0.156 0.000 1.002 48 Y HN 0.479 nan 8.280 nan 0.000 0.551 49 Q N -0.295 119.574 119.800 0.116 0.000 2.465 49 Q HA -0.253 4.106 4.340 0.032 0.000 0.248 49 Q C -0.040 176.022 176.000 0.102 0.000 0.819 49 Q CA 0.859 56.715 55.803 0.088 0.000 1.219 49 Q CB -1.967 26.851 28.738 0.134 0.000 1.472 49 Q HN 0.666 nan 8.270 nan 0.000 0.630 50 N N -1.591 117.185 118.700 0.127 0.000 2.240 50 N HA 0.099 4.858 4.740 0.032 0.000 0.240 50 N C 0.532 176.102 175.510 0.100 0.000 1.277 50 N CA -0.034 53.082 53.050 0.109 0.000 0.873 50 N CB 0.313 38.868 38.487 0.113 0.000 1.222 50 N HN 0.199 nan 8.380 nan 0.000 0.507 51 E N 0.476 120.736 120.200 0.101 0.000 2.153 51 E HA -0.173 4.196 4.350 0.032 0.000 0.194 51 E C 0.997 177.635 176.600 0.064 0.000 0.988 51 E CA 0.851 57.304 56.400 0.088 0.000 0.811 51 E CB -0.049 29.708 29.700 0.095 0.000 0.746 51 E HN 0.352 nan 8.360 nan 0.000 0.466 52 N N 1.292 120.030 118.700 0.063 0.000 2.069 52 N HA -0.199 4.560 4.740 0.032 0.000 0.191 52 N C 1.472 177.002 175.510 0.033 0.000 1.031 52 N CA 1.546 54.623 53.050 0.045 0.000 0.852 52 N CB 0.062 38.577 38.487 0.046 0.000 1.018 52 N HN 0.064 nan 8.380 nan 0.000 0.423 53 E N -0.637 119.586 120.200 0.038 0.000 2.107 53 E HA -0.031 4.338 4.350 0.032 0.000 0.191 53 E C 2.083 178.697 176.600 0.023 0.000 0.982 53 E CA 0.598 57.015 56.400 0.027 0.000 0.809 53 E CB -0.208 29.509 29.700 0.028 0.000 0.756 53 E HN 0.110 nan 8.360 nan 0.000 0.459 54 V N 0.735 120.670 119.914 0.035 0.000 2.287 54 V HA -0.255 3.884 4.120 0.032 0.000 0.248 54 V C 2.281 178.384 176.094 0.015 0.000 1.053 54 V CA 2.132 64.450 62.300 0.030 0.000 1.027 54 V CB -1.149 30.706 31.823 0.052 0.000 0.646 54 V HN 0.464 nan 8.190 nan 0.000 0.447 55 G N -0.466 108.343 108.800 0.015 0.000 2.422 55 G HA2 -0.202 3.777 3.960 0.032 0.000 0.218 55 G HA3 -0.202 3.777 3.960 0.032 0.000 0.218 55 G C 1.665 176.563 174.900 -0.004 0.000 1.146 55 G CA 1.140 46.240 45.100 -0.000 0.000 0.769 55 G HN 0.385 nan 8.290 nan 0.000 0.547 56 V N 1.525 121.440 119.914 0.002 0.000 2.332 56 V HA -0.198 3.941 4.120 0.032 0.000 0.248 56 V C 3.317 179.408 176.094 -0.005 0.000 1.055 56 V CA 2.161 64.461 62.300 -0.001 0.000 1.038 56 V CB -0.889 30.935 31.823 0.002 0.000 0.651 56 V HN 0.492 nan 8.190 nan 0.000 0.450 57 A N -0.151 122.666 122.820 -0.005 0.000 1.873 57 A HA -0.161 4.178 4.320 0.032 0.000 0.215 57 A C 2.174 179.752 177.584 -0.011 0.000 1.186 57 A CA 1.917 53.948 52.037 -0.010 0.000 0.616 57 A CB -0.543 18.450 19.000 -0.013 0.000 0.823 57 A HN 0.498 nan 8.150 nan 0.000 0.442 58 I N -0.688 119.875 120.570 -0.011 0.000 2.163 58 I HA -0.319 3.870 4.170 0.032 0.000 0.243 58 I C 2.796 178.901 176.117 -0.019 0.000 1.085 58 I CA 1.976 63.267 61.300 -0.015 0.000 1.347 58 I CB -0.340 37.647 38.000 -0.022 0.000 1.044 58 I HN 0.424 nan 8.210 nan 0.000 0.408 59 Q N 0.935 120.723 119.800 -0.021 0.000 2.124 59 Q HA -0.234 4.125 4.340 0.032 0.000 0.202 59 Q C 2.075 178.067 176.000 -0.014 0.000 0.977 59 Q CA 1.619 57.409 55.803 -0.021 0.000 0.850 59 Q CB -0.150 28.576 28.738 -0.019 0.000 0.901 59 Q HN 0.274 nan 8.270 nan 0.000 0.429 60 E N 0.051 120.244 120.200 -0.011 0.000 2.077 60 E HA -0.142 4.227 4.350 0.032 0.000 0.193 60 E C 1.680 178.275 176.600 -0.008 0.000 0.989 60 E CA 0.981 57.375 56.400 -0.009 0.000 0.800 60 E CB 0.064 29.759 29.700 -0.008 0.000 0.746 60 E HN 0.258 nan 8.360 nan 0.000 0.452 61 K N 0.316 120.711 120.400 -0.009 0.000 2.148 61 K HA -0.039 4.300 4.320 0.032 0.000 0.204 61 K C 2.382 178.979 176.600 -0.005 0.000 1.050 61 K CA 0.425 56.708 56.287 -0.007 0.000 0.942 61 K CB -0.379 32.117 32.500 -0.006 0.000 0.724 61 K HN 0.215 nan 8.250 nan 0.000 0.446 62 L N 0.349 121.567 121.223 -0.008 0.000 2.056 62 L HA -0.105 4.253 4.340 0.032 0.000 0.207 62 L C 2.821 179.687 176.870 -0.006 0.000 1.078 62 L CA 1.136 55.971 54.840 -0.008 0.000 0.749 62 L CB -0.388 41.661 42.059 -0.016 0.000 0.901 62 L HN 0.163 nan 8.230 nan 0.000 0.433 63 R N 0.587 121.083 120.500 -0.007 0.000 2.081 63 R HA -0.183 4.176 4.340 0.032 0.000 0.235 63 R C 1.992 178.290 176.300 -0.004 0.000 1.131 63 R CA 1.578 57.675 56.100 -0.006 0.000 0.960 63 R CB -0.080 30.216 30.300 -0.006 0.000 0.856 63 R HN 0.414 nan 8.270 nan 0.000 0.436 64 E N 0.328 120.526 120.200 -0.004 0.000 2.409 64 E HA -0.147 4.222 4.350 0.032 0.000 0.198 64 E C -0.072 176.527 176.600 -0.001 0.000 1.024 64 E CA 0.432 56.830 56.400 -0.003 0.000 0.861 64 E CB 0.174 29.872 29.700 -0.003 0.000 0.788 64 E HN 0.343 nan 8.360 nan 0.000 0.521 65 Q N -1.161 118.639 119.800 -0.001 0.000 2.494 65 Q HA -0.203 4.156 4.340 0.032 0.000 0.272 65 Q C 0.942 176.943 176.000 0.002 0.000 1.145 65 Q CA 0.233 56.037 55.803 0.001 0.000 0.943 65 Q CB -1.999 26.741 28.738 0.002 0.000 1.338 65 Q HN 0.192 nan 8.270 nan 0.000 0.492 66 V N -1.313 118.602 119.914 0.001 0.000 2.427 66 V HA -0.105 4.033 4.120 0.032 0.000 0.248 66 V C 1.036 177.132 176.094 0.004 0.000 1.051 66 V CA 1.817 64.117 62.300 0.001 0.000 1.048 66 V CB 0.201 32.023 31.823 -0.002 0.000 0.666 66 V HN 0.289 nan 8.190 nan 0.000 0.456 67 V N -1.398 118.520 119.914 0.007 0.000 3.114 67 V HA 0.392 4.531 4.120 0.032 0.000 0.308 67 V C -0.638 175.465 176.094 0.014 0.000 1.168 67 V CA -1.396 60.913 62.300 0.013 0.000 1.015 67 V CB 2.416 34.250 31.823 0.019 0.000 1.050 67 V HN 0.143 nan 8.190 nan 0.000 0.433 68 K N 0.530 120.942 120.400 0.020 0.000 2.098 68 K HA 0.471 4.810 4.320 0.032 0.000 0.258 68 K C 0.768 177.385 176.600 0.029 0.000 0.973 68 K CA -0.808 55.492 56.287 0.023 0.000 0.898 68 K CB 1.513 34.029 32.500 0.026 0.000 1.057 68 K HN 0.553 nan 8.250 nan 0.000 0.447 69 R N 2.127 122.643 120.500 0.027 0.000 2.091 69 R HA -0.173 4.186 4.340 0.032 0.000 0.238 69 R C 1.601 177.943 176.300 0.071 0.000 1.136 69 R CA 2.027 58.140 56.100 0.023 0.000 0.959 69 R CB -0.179 30.133 30.300 0.019 0.000 0.856 69 R HN 0.739 nan 8.270 nan 0.000 0.437 70 E N 0.381 120.636 120.200 0.092 0.000 2.265 70 E HA -0.207 4.162 4.350 0.032 0.000 0.196 70 E C 1.007 177.666 176.600 0.098 0.000 0.996 70 E CA 1.391 57.855 56.400 0.108 0.000 0.832 70 E CB -0.231 29.512 29.700 0.071 0.000 0.756 70 E HN 0.601 nan 8.360 nan 0.000 0.491 71 E N 0.516 120.763 120.200 0.079 0.000 2.478 71 E HA 0.161 4.529 4.350 0.032 0.000 0.194 71 E C 0.436 177.104 176.600 0.113 0.000 1.045 71 E CA -0.092 56.359 56.400 0.086 0.000 0.868 71 E CB 0.266 30.001 29.700 0.060 0.000 0.885 71 E HN 0.198 nan 8.360 nan 0.000 0.505 72 L N 0.632 121.916 121.223 0.103 0.000 2.360 72 L HA 0.361 4.720 4.340 0.032 0.000 0.271 72 L C -0.588 176.374 176.870 0.154 0.000 1.057 72 L CA -0.755 54.157 54.840 0.122 0.000 0.803 72 L CB 0.894 42.985 42.059 0.053 0.000 1.207 72 L HN -0.035 nan 8.230 nan 0.000 0.445 73 F N 3.982 123.969 119.950 0.062 0.000 2.532 73 F HA 0.474 5.019 4.527 0.031 0.000 0.365 73 F C -0.622 175.207 175.800 0.048 0.000 1.112 73 F CA -0.647 57.368 58.000 0.024 0.000 1.082 73 F CB 0.660 39.635 39.000 -0.042 0.000 1.319 73 F HN 0.078 nan 8.300 nan 0.000 0.457 74 I N 6.631 127.125 120.570 -0.127 0.000 2.354 74 I HA 0.415 4.604 4.170 0.032 0.000 0.292 74 I C -0.470 175.618 176.117 -0.048 0.000 0.989 74 I CA -0.961 60.333 61.300 -0.010 0.000 1.188 74 I CB 1.282 39.235 38.000 -0.079 0.000 1.342 74 I HN 0.115 nan 8.210 nan 0.000 0.457 75 V N 5.175 125.162 119.914 0.122 0.000 2.495 75 V HA 0.647 4.786 4.120 0.032 0.000 0.298 75 V C 0.162 176.327 176.094 0.119 0.000 1.031 75 V CA -0.326 62.057 62.300 0.138 0.000 0.871 75 V CB 1.851 33.832 31.823 0.264 0.000 0.988 75 V HN 0.910 nan 8.190 nan 0.000 0.432 76 S N 3.598 119.380 115.700 0.136 0.000 2.806 76 S HA 0.788 5.276 4.470 0.032 0.000 0.306 76 S C -1.472 173.164 174.600 0.059 0.000 1.167 76 S CA -0.816 57.459 58.200 0.125 0.000 0.847 76 S CB 2.044 65.347 63.200 0.171 0.000 1.216 76 S HN 0.726 nan 8.310 nan 0.000 0.532 77 K N 1.053 121.408 120.400 -0.075 0.000 2.501 77 K HA 0.435 4.774 4.320 0.032 0.000 0.252 77 K C -1.728 174.720 176.600 -0.253 0.000 0.934 77 K CA -0.769 55.305 56.287 -0.355 0.000 0.797 77 K CB 1.929 34.150 32.500 -0.465 0.000 1.270 77 K HN 0.432 nan 8.250 nan 0.000 0.431 78 L N 3.452 124.364 121.223 -0.518 0.000 2.369 78 L HA 0.216 4.575 4.340 0.032 0.000 0.279 78 L C -0.229 176.740 176.870 0.164 0.000 1.108 78 L CA 0.001 54.744 54.840 -0.162 0.000 0.852 78 L CB 0.200 42.073 42.059 -0.311 0.000 1.169 78 L HN 0.644 nan 8.230 nan 0.000 0.452 79 W N 5.803 127.191 121.300 0.146 0.000 2.126 79 W HA 0.080 4.766 4.660 0.043 0.000 0.346 79 W C 0.820 177.405 176.519 0.109 0.000 1.279 79 W CA -0.860 56.558 57.345 0.123 0.000 1.259 79 W CB 1.281 30.787 29.460 0.077 0.000 1.133 79 W HN 0.663 nan 8.180 nan 0.000 0.592 80 C N 1.340 119.559 119.300 -1.800 0.000 2.419 80 C HA -0.196 4.282 4.460 0.032 0.000 0.281 80 C C 2.463 176.813 174.990 -1.068 0.000 1.336 80 C CA 1.823 59.787 59.018 -1.757 0.000 1.770 80 C CB -1.775 24.183 27.740 -2.970 0.000 1.929 80 C HN 0.731 nan 8.230 nan 0.000 0.509 81 T N -3.289 110.891 114.554 -0.623 0.000 3.194 81 T HA 0.026 4.395 4.350 0.032 0.000 0.251 81 T C 0.506 174.941 174.700 -0.442 0.000 1.132 81 T CA 0.649 62.545 62.100 -0.340 0.000 1.028 81 T CB -0.567 68.217 68.868 -0.140 0.000 0.976 81 T HN 0.639 nan 8.240 nan 0.000 0.535 82 Y N -0.627 119.700 120.300 0.045 0.000 2.706 82 Y HA 0.402 4.970 4.550 0.031 0.000 0.255 82 Y C 1.683 177.678 175.900 0.158 0.000 1.163 82 Y CA -1.288 56.880 58.100 0.114 0.000 1.174 82 Y CB -0.330 38.205 38.460 0.125 0.000 1.200 82 Y HN 0.411 nan 8.280 nan 0.000 0.544 83 H N 0.172 119.250 119.070 0.014 0.000 2.561 83 H HA -0.022 4.545 4.556 0.018 0.000 0.278 83 H C 0.130 175.484 175.328 0.043 0.000 1.014 83 H CA 0.147 56.203 56.048 0.013 0.000 1.211 83 H CB 0.499 30.235 29.762 -0.042 0.000 1.365 83 H HN 0.326 nan 8.280 nan 0.000 0.594 84 E N 1.516 121.812 120.200 0.160 0.000 2.373 84 E HA -0.037 4.332 4.350 0.032 0.000 0.267 84 E C 1.079 177.731 176.600 0.086 0.000 1.032 84 E CA -0.117 56.347 56.400 0.107 0.000 0.889 84 E CB 1.650 31.404 29.700 0.090 0.000 0.984 84 E HN 0.316 nan 8.360 nan 0.000 0.425 85 K N 2.554 122.992 120.400 0.062 0.000 2.052 85 K HA -0.203 4.136 4.320 0.032 0.000 0.215 85 K C 1.567 178.194 176.600 0.046 0.000 1.053 85 K CA 2.031 58.345 56.287 0.044 0.000 0.934 85 K CB -0.395 32.126 32.500 0.035 0.000 0.717 85 K HN 0.593 nan 8.250 nan 0.000 0.450 86 G N -0.105 108.726 108.800 0.052 0.000 2.920 86 G HA2 0.025 4.004 3.960 0.032 0.000 0.208 86 G HA3 0.025 4.004 3.960 0.032 0.000 0.208 86 G C 1.123 176.064 174.900 0.069 0.000 1.159 86 G CA 0.051 45.181 45.100 0.050 0.000 0.784 86 G HN 0.255 nan 8.290 nan 0.000 0.535 87 L N -0.392 120.891 121.223 0.100 0.000 2.672 87 L HA 0.158 4.516 4.340 0.032 0.000 0.236 87 L C 2.445 179.399 176.870 0.141 0.000 1.092 87 L CA -0.059 54.874 54.840 0.154 0.000 0.887 87 L CB 0.317 42.520 42.059 0.241 0.000 1.168 87 L HN -0.001 nan 8.230 nan 0.000 0.502 88 V N 0.707 120.682 119.914 0.102 0.000 2.295 88 V HA -0.298 3.841 4.120 0.032 0.000 0.246 88 V C 2.559 178.672 176.094 0.032 0.000 1.049 88 V CA 1.969 64.320 62.300 0.084 0.000 1.024 88 V CB -0.404 31.453 31.823 0.056 0.000 0.648 88 V HN 0.414 nan 8.190 nan 0.000 0.447 89 K N 0.178 120.580 120.400 0.003 0.000 2.057 89 K HA -0.141 4.198 4.320 0.032 0.000 0.207 89 K C 2.155 178.717 176.600 -0.063 0.000 1.049 89 K CA 1.620 57.883 56.287 -0.041 0.000 0.931 89 K CB -0.582 31.897 32.500 -0.035 0.000 0.714 89 K HN 0.495 nan 8.250 nan 0.000 0.440 90 G N 0.287 109.065 108.800 -0.036 0.000 2.432 90 G HA2 -0.229 3.749 3.960 0.032 0.000 0.219 90 G HA3 -0.229 3.749 3.960 0.032 0.000 0.219 90 G C 1.529 176.352 174.900 -0.128 0.000 1.135 90 G CA 0.858 45.926 45.100 -0.053 0.000 0.767 90 G HN 0.432 nan 8.290 nan 0.000 0.550 91 A N -0.008 122.709 122.820 -0.171 0.000 1.877 91 A HA -0.119 4.220 4.320 0.032 0.000 0.216 91 A C 2.590 180.021 177.584 -0.256 0.000 1.186 91 A CA 1.799 53.606 52.037 -0.383 0.000 0.620 91 A CB -1.241 17.470 19.000 -0.482 0.000 0.822 91 A HN 0.499 nan 8.150 nan 0.000 0.443 92 C N -0.542 118.644 119.300 -0.189 0.000 2.429 92 C HA -0.136 4.343 4.460 0.032 0.000 0.277 92 C C 2.799 177.606 174.990 -0.305 0.000 1.262 92 C CA 1.626 60.407 59.018 -0.394 0.000 1.733 92 C CB -1.472 25.955 27.740 -0.521 0.000 2.010 92 C HN 0.686 nan 8.230 nan 0.000 0.483 93 Q N 0.154 119.830 119.800 -0.207 0.000 2.124 93 Q HA -0.211 4.148 4.340 0.032 0.000 0.202 93 Q C 2.204 178.127 176.000 -0.130 0.000 0.977 93 Q CA 1.786 57.498 55.803 -0.152 0.000 0.850 93 Q CB -0.188 28.488 28.738 -0.105 0.000 0.901 93 Q HN 0.569 nan 8.270 nan 0.000 0.429 94 K N 0.473 120.787 120.400 -0.145 0.000 2.057 94 K HA -0.100 4.239 4.320 0.032 0.000 0.207 94 K C 1.922 178.472 176.600 -0.085 0.000 1.049 94 K CA 1.821 58.040 56.287 -0.114 0.000 0.931 94 K CB -0.599 31.798 32.500 -0.171 0.000 0.714 94 K HN 0.010 nan 8.250 nan 0.000 0.440 95 T N 1.340 115.822 114.554 -0.121 0.000 2.746 95 T HA -0.079 4.290 4.350 0.032 0.000 0.267 95 T C 1.683 176.337 174.700 -0.077 0.000 1.039 95 T CA 1.580 63.646 62.100 -0.057 0.000 1.142 95 T CB -0.217 68.622 68.868 -0.047 0.000 0.866 95 T HN 0.137 nan 8.240 nan 0.000 0.444 96 L N 0.638 121.782 121.223 -0.132 0.000 2.046 96 L HA -0.118 4.241 4.340 0.032 0.000 0.208 96 L C 2.859 179.679 176.870 -0.083 0.000 1.077 96 L CA 1.120 55.884 54.840 -0.126 0.000 0.747 96 L CB -0.535 41.437 42.059 -0.145 0.000 0.896 96 L HN 0.236 nan 8.230 nan 0.000 0.432 97 S N -0.513 115.148 115.700 -0.065 0.000 2.368 97 S HA -0.168 4.321 4.470 0.032 0.000 0.224 97 S C 1.517 176.105 174.600 -0.020 0.000 1.029 97 S CA 1.255 59.431 58.200 -0.039 0.000 0.988 97 S CB -0.272 62.910 63.200 -0.030 0.000 0.838 97 S HN 0.428 nan 8.310 nan 0.000 0.462 98 D N 1.621 122.018 120.400 -0.005 0.000 2.117 98 D HA -0.015 4.644 4.640 0.032 0.000 0.197 98 D C 1.674 177.978 176.300 0.006 0.000 0.987 98 D CA 0.830 54.841 54.000 0.019 0.000 0.829 98 D CB -0.317 40.518 40.800 0.058 0.000 0.961 98 D HN 0.309 nan 8.370 nan 0.000 0.460 99 L N -0.012 121.204 121.223 -0.013 0.000 2.552 99 L HA 0.021 4.380 4.340 0.032 0.000 0.227 99 L C 0.240 177.083 176.870 -0.045 0.000 1.146 99 L CA 0.158 54.983 54.840 -0.025 0.000 0.858 99 L CB -0.311 41.723 42.059 -0.042 0.000 0.969 99 L HN -0.033 nan 8.230 nan 0.000 0.451 100 K N 1.123 121.495 120.400 -0.047 0.000 3.490 100 K HA -0.183 4.156 4.320 0.032 0.000 0.273 100 K C -0.713 175.840 176.600 -0.079 0.000 0.916 100 K CA 0.401 56.658 56.287 -0.051 0.000 0.718 100 K CB -1.573 30.907 32.500 -0.033 0.000 1.477 100 K HN 0.283 nan 8.250 nan 0.000 0.452 101 L N 0.139 121.297 121.223 -0.108 0.000 2.319 101 L HA 0.327 4.686 4.340 0.032 0.000 0.267 101 L C 1.149 177.938 176.870 -0.135 0.000 1.011 101 L CA -0.790 53.950 54.840 -0.166 0.000 0.818 101 L CB 1.377 43.289 42.059 -0.245 0.000 1.316 101 L HN 0.233 nan 8.230 nan 0.000 0.432 102 D N -1.107 119.214 120.400 -0.133 0.000 2.398 102 D HA 0.063 4.722 4.640 0.032 0.000 0.210 102 D C -0.430 175.894 176.300 0.041 0.000 1.094 102 D CA 0.260 54.239 54.000 -0.035 0.000 0.839 102 D CB 0.179 40.995 40.800 0.026 0.000 0.963 102 D HN 0.385 nan 8.370 nan 0.000 0.506 103 Y N -1.894 118.336 120.300 -0.117 0.000 2.624 103 Y HA 0.572 5.140 4.550 0.030 0.000 0.334 103 Y C -1.735 174.065 175.900 -0.166 0.000 1.155 103 Y CA -1.629 56.381 58.100 -0.149 0.000 1.046 103 Y CB 0.811 39.186 38.460 -0.142 0.000 1.316 103 Y HN -0.239 nan 8.280 nan 0.000 0.457 104 L N 2.798 123.965 121.223 -0.093 0.000 2.334 104 L HA 0.373 4.732 4.340 0.032 0.000 0.275 104 L C 0.454 177.289 176.870 -0.058 0.000 1.036 104 L CA -0.631 54.111 54.840 -0.163 0.000 0.807 104 L CB 1.311 43.278 42.059 -0.155 0.000 1.231 104 L HN 0.825 nan 8.230 nan 0.000 0.438 105 D N 1.346 121.586 120.400 -0.267 0.000 2.183 105 D HA -0.008 4.651 4.640 0.032 0.000 0.203 105 D C -0.016 176.031 176.300 -0.422 0.000 0.969 105 D CA 1.449 55.142 54.000 -0.512 0.000 0.842 105 D CB 0.568 40.526 40.800 -1.404 0.000 0.957 105 D HN 0.089 nan 8.370 nan 0.000 0.484 106 L N -0.281 120.798 121.223 -0.241 0.000 2.526 106 L HA 0.326 4.685 4.340 0.032 0.000 0.263 106 L C -2.076 174.855 176.870 0.102 0.000 0.943 106 L CA -0.892 53.943 54.840 -0.009 0.000 0.859 106 L CB 2.154 44.298 42.059 0.142 0.000 1.313 106 L HN -0.230 nan 8.230 nan 0.000 0.406 107 Y N 4.990 125.251 120.300 -0.065 0.000 2.361 107 Y HA 0.755 5.323 4.550 0.030 0.000 0.337 107 Y C -1.481 174.388 175.900 -0.050 0.000 0.965 107 Y CA -0.975 57.083 58.100 -0.070 0.000 1.091 107 Y CB 1.539 39.940 38.460 -0.098 0.000 1.182 107 Y HN 0.583 nan 8.280 nan 0.000 0.450 108 L N 6.528 127.566 121.223 -0.308 0.000 2.334 108 L HA 0.532 4.891 4.340 0.032 0.000 0.273 108 L C -0.392 176.257 176.870 -0.368 0.000 1.013 108 L CA -1.115 53.572 54.840 -0.255 0.000 0.816 108 L CB 2.057 44.001 42.059 -0.192 0.000 1.278 108 L HN 0.532 nan 8.230 nan 0.000 0.431 109 I N 1.794 122.245 120.570 -0.199 0.000 2.494 109 I HA -0.070 4.119 4.170 0.032 0.000 0.289 109 I C 1.314 177.438 176.117 0.011 0.000 1.106 109 I CA 0.242 61.481 61.300 -0.101 0.000 1.369 109 I CB 0.346 38.367 38.000 0.035 0.000 1.410 109 I HN 0.715 nan 8.210 nan 0.000 0.523 110 H N 5.852 124.874 119.070 -0.079 0.000 2.353 110 H HA -0.061 4.513 4.556 0.031 0.000 0.300 110 H C -0.277 174.879 175.328 -0.286 0.000 1.090 110 H CA 1.175 57.161 56.048 -0.103 0.000 1.327 110 H CB 0.430 30.249 29.762 0.094 0.000 1.383 110 H HN 0.535 nan 8.280 nan 0.000 0.508 111 W N -1.302 120.045 121.300 0.078 0.000 3.033 111 W HA 0.253 4.929 4.660 0.026 0.000 0.336 111 W C -1.751 174.734 176.519 -0.056 0.000 1.173 111 W CA -2.141 55.170 57.345 -0.056 0.000 1.185 111 W CB 1.346 30.593 29.460 -0.356 0.000 1.425 111 W HN -0.141 nan 8.180 nan 0.000 0.536 112 P HA -0.078 nan 4.420 nan 0.000 0.222 112 P C 0.318 177.522 177.300 -0.159 0.000 1.147 112 P CA 0.943 63.804 63.100 -0.397 0.000 0.790 112 P CB 0.161 31.256 31.700 -1.009 0.000 0.780 113 C N 1.017 120.118 119.300 -0.332 0.000 2.435 113 C HA 0.615 5.094 4.460 0.032 0.000 0.375 113 C C 1.373 175.812 174.990 -0.918 0.000 1.281 113 C CA -0.473 58.128 59.018 -0.696 0.000 1.963 113 C CB 0.279 27.372 27.740 -1.079 0.000 2.490 113 C HN 0.187 nan 8.230 nan 0.000 0.557 114 G N 2.749 111.221 108.800 -0.547 0.000 2.356 114 G HA2 0.651 4.630 3.960 0.032 0.000 0.298 114 G HA3 0.651 4.630 3.960 0.032 0.000 0.298 114 G C -0.894 173.961 174.900 -0.074 0.000 1.145 114 G CA -0.069 44.648 45.100 -0.637 0.000 0.850 114 G HN 0.497 nan 8.290 nan 0.000 0.487 115 F N 0.017 119.773 119.950 -0.324 0.000 2.575 115 F HA 0.511 5.053 4.527 0.024 0.000 0.330 115 F C 0.705 176.433 175.800 -0.121 0.000 1.056 115 F CA -2.142 55.755 58.000 -0.171 0.000 0.964 115 F CB 1.726 40.593 39.000 -0.221 0.000 1.258 115 F HN 0.343 nan 8.300 nan 0.000 0.484 116 K N 2.728 123.211 120.400 0.138 0.000 2.491 116 K HA 0.091 4.430 4.320 0.032 0.000 0.279 116 K C -2.503 174.119 176.600 0.036 0.000 1.026 116 K CA -1.008 55.315 56.287 0.059 0.000 1.070 116 K CB 0.217 32.739 32.500 0.038 0.000 0.887 116 K HN 0.187 nan 8.250 nan 0.000 0.481 117 P HA 0.174 nan 4.420 nan 0.000 0.269 117 P C -0.375 176.917 177.300 -0.013 0.000 1.215 117 P CA -0.110 62.962 63.100 -0.047 0.000 0.780 117 P CB 1.125 32.804 31.700 -0.035 0.000 0.898 118 G N 0.606 109.393 108.800 -0.022 0.000 2.356 118 G HA2 -0.019 3.960 3.960 0.032 0.000 0.288 118 G HA3 -0.019 3.960 3.960 0.032 0.000 0.288 118 G C 0.089 175.006 174.900 0.029 0.000 1.302 118 G CA -0.621 44.488 45.100 0.015 0.000 0.887 118 G HN 0.287 nan 8.290 nan 0.000 0.521 119 K N 0.001 120.414 120.400 0.022 0.000 2.097 119 K HA 0.035 4.374 4.320 0.032 0.000 0.205 119 K C 0.433 176.985 176.600 -0.080 0.000 1.050 119 K CA 0.796 57.078 56.287 -0.008 0.000 0.938 119 K CB -0.003 32.483 32.500 -0.023 0.000 0.718 119 K HN 0.366 nan 8.250 nan 0.000 0.442 120 E N 0.659 120.848 120.200 -0.018 0.000 2.316 120 E HA -0.014 4.355 4.350 0.032 0.000 0.275 120 E C 0.644 177.354 176.600 0.183 0.000 1.029 120 E CA 0.070 56.474 56.400 0.006 0.000 0.871 120 E CB 0.454 30.194 29.700 0.068 0.000 1.022 120 E HN 0.030 nan 8.360 nan 0.000 0.418 121 F N 0.882 120.943 119.950 0.186 0.000 2.407 121 F HA 0.012 4.557 4.527 0.029 0.000 0.299 121 F C 0.940 176.895 175.800 0.259 0.000 1.097 121 F CA 0.451 58.586 58.000 0.225 0.000 1.422 121 F CB -0.100 38.864 39.000 -0.059 0.000 1.067 121 F HN 0.283 nan 8.300 nan 0.000 0.539 122 F N 1.571 121.783 119.950 0.436 0.000 2.660 122 F HA 0.334 4.883 4.527 0.036 0.000 0.352 122 F C -2.306 173.516 175.800 0.036 0.000 1.257 122 F CA -2.582 55.545 58.000 0.212 0.000 1.200 122 F CB 0.298 39.381 39.000 0.138 0.000 1.473 122 F HN -0.277 nan 8.300 nan 0.000 0.561 123 P HA 0.168 nan 4.420 nan 0.000 0.271 123 P C -0.665 176.620 177.300 -0.024 0.000 1.226 123 P CA 0.259 63.388 63.100 0.048 0.000 0.765 123 P CB 1.420 33.144 31.700 0.039 0.000 0.835 124 L N 2.782 123.998 121.223 -0.010 0.000 2.333 124 L HA 0.399 4.757 4.340 0.032 0.000 0.269 124 L C 0.876 177.725 176.870 -0.035 0.000 1.010 124 L CA -1.106 53.711 54.840 -0.038 0.000 0.818 124 L CB 1.539 43.581 42.059 -0.028 0.000 1.306 124 L HN 0.359 nan 8.230 nan 0.000 0.430 125 D N 0.212 120.584 120.400 -0.046 0.000 2.433 125 D HA 0.196 4.855 4.640 0.032 0.000 0.255 125 D C 0.869 177.150 176.300 -0.031 0.000 1.226 125 D CA 0.012 53.989 54.000 -0.037 0.000 1.015 125 D CB 0.589 41.364 40.800 -0.043 0.000 1.091 125 D HN 0.614 nan 8.370 nan 0.000 0.527 126 E N -0.824 119.360 120.200 -0.026 0.000 2.472 126 E HA -0.034 4.335 4.350 0.032 0.000 0.200 126 E C 1.517 178.101 176.600 -0.026 0.000 1.046 126 E CA 0.967 57.354 56.400 -0.022 0.000 0.871 126 E CB -0.608 29.081 29.700 -0.018 0.000 0.806 126 E HN 0.382 nan 8.360 nan 0.000 0.533 127 S N -1.257 114.423 115.700 -0.032 0.000 2.554 127 S HA 0.452 4.941 4.470 0.032 0.000 0.226 127 S C 1.627 176.201 174.600 -0.045 0.000 0.980 127 S CA 0.305 58.483 58.200 -0.036 0.000 0.939 127 S CB 0.678 63.856 63.200 -0.036 0.000 0.832 127 S HN 1.207 nan 8.310 nan 0.000 0.486 128 G N 2.387 111.158 108.800 -0.048 0.000 2.157 128 G HA2 -0.214 3.765 3.960 0.032 0.000 0.239 128 G HA3 -0.214 3.765 3.960 0.032 0.000 0.239 128 G C -0.274 174.579 174.900 -0.078 0.000 0.982 128 G CA -0.549 44.517 45.100 -0.058 0.000 0.650 128 G HN 0.468 nan 8.290 nan 0.000 0.527 129 N N 0.238 118.890 118.700 -0.080 0.000 2.529 129 N HA 0.379 5.138 4.740 0.032 0.000 0.278 129 N C 0.465 175.904 175.510 -0.119 0.000 1.146 129 N CA -0.168 52.822 53.050 -0.101 0.000 0.980 129 N CB 2.271 40.703 38.487 -0.091 0.000 1.124 129 N HN 0.167 nan 8.380 nan 0.000 0.458 130 V N 2.185 121.999 119.914 -0.167 0.000 2.872 130 V HA -0.026 4.113 4.120 0.032 0.000 0.307 130 V C -0.033 175.944 176.094 -0.194 0.000 1.072 130 V CA -0.117 62.023 62.300 -0.266 0.000 1.148 130 V CB 0.855 32.358 31.823 -0.533 0.000 0.954 130 V HN 0.313 nan 8.190 nan 0.000 0.490 131 V N 9.481 129.287 119.914 -0.179 0.000 2.368 131 V HA 0.286 4.425 4.120 0.032 0.000 0.266 131 V C -2.064 174.007 176.094 -0.038 0.000 1.045 131 V CA -1.366 60.880 62.300 -0.090 0.000 0.899 131 V CB 0.929 32.721 31.823 -0.051 0.000 1.006 131 V HN 0.847 nan 8.190 nan 0.000 0.470 132 P HA 0.240 nan 4.420 nan 0.000 0.274 132 P C -0.276 177.060 177.300 0.060 0.000 1.237 132 P CA -0.164 62.969 63.100 0.054 0.000 0.793 132 P CB 0.647 32.222 31.700 -0.209 0.000 0.977 133 S N -0.619 115.150 115.700 0.116 0.000 2.690 133 S HA 0.275 4.764 4.470 0.032 0.000 0.291 133 S C 0.665 175.293 174.600 0.046 0.000 1.138 133 S CA -0.357 57.879 58.200 0.061 0.000 1.013 133 S CB 1.076 64.310 63.200 0.057 0.000 1.053 133 S HN 0.389 nan 8.310 nan 0.000 0.539 134 D N 0.681 121.099 120.400 0.031 0.000 2.363 134 D HA 0.046 4.705 4.640 0.032 0.000 0.220 134 D C 0.073 176.403 176.300 0.049 0.000 0.994 134 D CA 0.491 54.505 54.000 0.023 0.000 0.890 134 D CB -0.270 40.538 40.800 0.014 0.000 0.906 134 D HN 0.593 nan 8.370 nan 0.000 0.530 135 T N 1.217 115.817 114.554 0.075 0.000 2.814 135 T HA 0.194 4.563 4.350 0.032 0.000 0.297 135 T C 0.199 174.973 174.700 0.123 0.000 0.956 135 T CA -0.658 61.500 62.100 0.096 0.000 1.123 135 T CB 0.638 69.578 68.868 0.119 0.000 0.902 135 T HN 0.311 nan 8.240 nan 0.000 0.528 136 N N 2.839 121.604 118.700 0.107 0.000 2.434 136 N HA 0.238 4.997 4.740 0.032 0.000 0.266 136 N C 1.317 176.903 175.510 0.127 0.000 1.223 136 N CA -1.105 52.009 53.050 0.107 0.000 0.972 136 N CB 0.361 38.893 38.487 0.075 0.000 1.207 136 N HN 0.633 nan 8.380 nan 0.000 0.525 137 I N -2.651 117.988 120.570 0.117 0.000 2.493 137 I HA -0.114 4.075 4.170 0.032 0.000 0.254 137 I C 1.275 177.513 176.117 0.202 0.000 1.160 137 I CA 1.040 62.435 61.300 0.158 0.000 1.445 137 I CB -0.344 37.731 38.000 0.126 0.000 1.086 137 I HN 0.381 nan 8.210 nan 0.000 0.433 138 L N 1.000 122.316 121.223 0.155 0.000 2.072 138 L HA -0.110 4.249 4.340 0.032 0.000 0.205 138 L C 2.226 179.206 176.870 0.185 0.000 1.079 138 L CA 1.249 56.194 54.840 0.176 0.000 0.752 138 L CB -0.814 41.313 42.059 0.114 0.000 0.906 138 L HN 0.234 nan 8.230 nan 0.000 0.436 139 D N -0.461 120.016 120.400 0.128 0.000 2.178 139 D HA -0.121 4.538 4.640 0.032 0.000 0.202 139 D C 2.175 178.528 176.300 0.088 0.000 0.974 139 D CA 1.384 55.442 54.000 0.098 0.000 0.841 139 D CB -0.128 40.717 40.800 0.075 0.000 0.953 139 D HN 0.234 nan 8.370 nan 0.000 0.478 140 T N 0.206 114.817 114.554 0.095 0.000 2.788 140 T HA -0.159 4.210 4.350 0.032 0.000 0.268 140 T C 1.652 176.389 174.700 0.062 0.000 1.044 140 T CA 0.604 62.719 62.100 0.025 0.000 1.139 140 T CB -0.248 68.559 68.868 -0.101 0.000 0.867 140 T HN 0.372 nan 8.240 nan 0.000 0.454 141 W N 1.915 123.208 121.300 -0.012 0.000 2.358 141 W HA -0.143 4.530 4.660 0.021 0.000 0.303 141 W C 2.544 179.070 176.519 0.013 0.000 1.208 141 W CA 1.141 58.484 57.345 -0.002 0.000 1.274 141 W CB -0.372 29.100 29.460 0.020 0.000 1.138 141 W HN 0.304 nan 8.180 nan 0.000 0.515 142 A N 0.905 123.746 122.820 0.035 0.000 1.940 142 A HA -0.144 4.195 4.320 0.032 0.000 0.219 142 A C 2.118 179.633 177.584 -0.115 0.000 1.176 142 A CA 2.669 54.678 52.037 -0.047 0.000 0.631 142 A CB -1.288 17.728 19.000 0.027 0.000 0.814 142 A HN 0.313 nan 8.150 nan 0.000 0.446 143 A N -0.884 121.883 122.820 -0.088 0.000 1.933 143 A HA -0.106 4.232 4.320 0.032 0.000 0.218 143 A C 2.172 179.670 177.584 -0.143 0.000 1.175 143 A CA 1.870 53.857 52.037 -0.083 0.000 0.628 143 A CB -0.465 18.512 19.000 -0.038 0.000 0.814 143 A HN 0.449 nan 8.150 nan 0.000 0.444 144 M N -0.319 119.122 119.600 -0.265 0.000 2.117 144 M HA -0.148 4.351 4.480 0.032 0.000 0.262 144 M C 1.867 177.938 176.300 -0.382 0.000 1.065 144 M CA 1.510 56.593 55.300 -0.362 0.000 1.114 144 M CB -1.509 30.701 32.600 -0.650 0.000 1.361 144 M HN 0.536 nan 8.290 nan 0.000 0.408 145 E N 0.282 120.212 120.200 -0.451 0.000 2.118 145 E HA -0.202 4.167 4.350 0.032 0.000 0.195 145 E C 1.904 178.482 176.600 -0.037 0.000 0.992 145 E CA 1.124 57.423 56.400 -0.169 0.000 0.804 145 E CB -0.155 29.470 29.700 -0.124 0.000 0.741 145 E HN 0.598 nan 8.360 nan 0.000 0.458 146 E N 0.643 120.796 120.200 -0.077 0.000 2.110 146 E HA -0.182 4.187 4.350 0.032 0.000 0.193 146 E C 2.195 178.761 176.600 -0.057 0.000 0.988 146 E CA 0.722 57.097 56.400 -0.042 0.000 0.804 146 E CB -0.113 29.561 29.700 -0.044 0.000 0.745 146 E HN 0.300 nan 8.360 nan 0.000 0.458 147 L N 0.541 121.710 121.223 -0.090 0.000 2.083 147 L HA -0.170 4.189 4.340 0.032 0.000 0.209 147 L C 2.481 179.279 176.870 -0.119 0.000 1.083 147 L CA 0.640 55.417 54.840 -0.105 0.000 0.752 147 L CB -0.472 41.518 42.059 -0.115 0.000 0.899 147 L HN 0.035 nan 8.230 nan 0.000 0.433 148 V N -0.284 119.544 119.914 -0.142 0.000 2.295 148 V HA -0.282 3.857 4.120 0.032 0.000 0.246 148 V C 1.899 177.916 176.094 -0.127 0.000 1.049 148 V CA 1.884 64.063 62.300 -0.201 0.000 1.024 148 V CB -0.491 31.091 31.823 -0.402 0.000 0.648 148 V HN 0.434 nan 8.190 nan 0.000 0.447 149 D N -0.323 120.056 120.400 -0.035 0.000 2.348 149 D HA -0.084 4.575 4.640 0.032 0.000 0.216 149 D C 1.872 178.155 176.300 -0.029 0.000 0.970 149 D CA 0.706 54.709 54.000 0.004 0.000 0.889 149 D CB 0.023 40.859 40.800 0.061 0.000 0.912 149 D HN 0.594 nan 8.370 nan 0.000 0.524 150 E N -0.740 119.429 120.200 -0.051 0.000 2.481 150 E HA 0.236 4.605 4.350 0.032 0.000 0.198 150 E C 1.174 177.733 176.600 -0.068 0.000 1.027 150 E CA 0.178 56.546 56.400 -0.054 0.000 0.900 150 E CB 0.777 30.444 29.700 -0.055 0.000 0.993 150 E HN 0.166 nan 8.360 nan 0.000 0.482 151 G N 1.197 109.945 108.800 -0.087 0.000 2.159 151 G HA2 -0.287 3.692 3.960 0.032 0.000 0.256 151 G HA3 -0.287 3.692 3.960 0.032 0.000 0.256 151 G C 0.791 175.640 174.900 -0.086 0.000 0.977 151 G CA 0.268 45.308 45.100 -0.099 0.000 0.652 151 G HN 0.189 nan 8.290 nan 0.000 0.531 152 L N -0.066 121.100 121.223 -0.093 0.000 2.240 152 L HA 0.385 4.744 4.340 0.032 0.000 0.211 152 L C 1.558 178.371 176.870 -0.095 0.000 1.106 152 L CA 1.929 56.710 54.840 -0.098 0.000 0.793 152 L CB 0.173 42.142 42.059 -0.151 0.000 0.927 152 L HN 0.845 nan 8.230 nan 0.000 0.446 153 V N -5.412 114.434 119.914 -0.113 0.000 2.925 153 V HA 0.409 4.548 4.120 0.032 0.000 0.311 153 V C 0.447 176.466 176.094 -0.125 0.000 1.104 153 V CA -0.939 61.301 62.300 -0.100 0.000 0.954 153 V CB 2.043 33.793 31.823 -0.121 0.000 1.022 153 V HN 0.031 nan 8.190 nan 0.000 0.427 154 K N 2.034 122.368 120.400 -0.110 0.000 2.262 154 K HA 0.626 4.965 4.320 0.032 0.000 0.200 154 K C 0.575 177.084 176.600 -0.151 0.000 1.049 154 K CA 1.164 57.353 56.287 -0.164 0.000 0.979 154 K CB 0.808 33.206 32.500 -0.170 0.000 0.773 154 K HN 1.030 nan 8.250 nan 0.000 0.474 155 A N 1.340 124.097 122.820 -0.105 0.000 2.572 155 A HA 0.637 4.976 4.320 0.032 0.000 0.295 155 A C -1.075 176.493 177.584 -0.027 0.000 1.072 155 A CA -0.929 51.071 52.037 -0.061 0.000 0.691 155 A CB 1.121 20.139 19.000 0.029 0.000 1.291 155 A HN 0.220 nan 8.150 nan 0.000 0.404 156 I N -1.049 119.520 120.570 -0.002 0.000 2.785 156 I HA 1.000 5.189 4.170 0.032 0.000 0.302 156 I C 0.161 176.410 176.117 0.221 0.000 1.069 156 I CA -0.812 60.506 61.300 0.030 0.000 1.045 156 I CB 2.293 40.159 38.000 -0.223 0.000 1.236 156 I HN 0.941 nan 8.210 nan 0.000 0.429 157 G N 3.737 112.671 108.800 0.223 0.000 2.706 157 G HA2 0.698 4.677 3.960 0.032 0.000 0.307 157 G HA3 0.698 4.677 3.960 0.032 0.000 0.307 157 G C -1.331 173.584 174.900 0.025 0.000 1.307 157 G CA -0.808 44.395 45.100 0.172 0.000 0.790 157 G HN 0.986 nan 8.290 nan 0.000 0.503 158 I N -2.762 117.666 120.570 -0.236 0.000 3.042 158 I HA 0.906 5.095 4.170 0.032 0.000 0.310 158 I C -0.847 175.070 176.117 -0.333 0.000 1.117 158 I CA -1.096 59.867 61.300 -0.562 0.000 1.003 158 I CB 2.292 39.462 38.000 -1.382 0.000 1.228 158 I HN 0.647 nan 8.210 nan 0.000 0.443 159 S N 2.151 117.716 115.700 -0.225 0.000 2.546 159 S HA 0.415 4.904 4.470 0.032 0.000 0.272 159 S C -0.327 174.284 174.600 0.017 0.000 1.140 159 S CA -0.492 57.658 58.200 -0.082 0.000 0.920 159 S CB 0.865 63.980 63.200 -0.142 0.000 1.083 159 S HN 0.948 nan 8.310 nan 0.000 0.476 160 N N 1.128 119.824 118.700 -0.007 0.000 2.741 160 N HA -0.151 4.608 4.740 0.032 0.000 0.251 160 N C -1.083 174.505 175.510 0.130 0.000 1.112 160 N CA 0.859 53.887 53.050 -0.036 0.000 0.750 160 N CB -1.446 36.652 38.487 -0.648 0.000 1.119 160 N HN 0.457 nan 8.380 nan 0.000 0.561 161 F N 2.113 122.014 119.950 -0.081 0.000 2.410 161 F HA 0.232 4.777 4.527 0.029 0.000 0.348 161 F C 1.489 177.288 175.800 -0.002 0.000 1.106 161 F CA -1.155 56.810 58.000 -0.057 0.000 1.163 161 F CB 0.556 39.515 39.000 -0.069 0.000 1.129 161 F HN 0.089 nan 8.300 nan 0.000 0.516 162 N N 1.134 119.900 118.700 0.109 0.000 2.327 162 N HA 0.024 4.783 4.740 0.032 0.000 0.257 162 N C 1.137 176.729 175.510 0.136 0.000 1.281 162 N CA -0.063 53.061 53.050 0.124 0.000 0.942 162 N CB -0.105 38.434 38.487 0.086 0.000 1.199 162 N HN 0.711 nan 8.380 nan 0.000 0.532 163 H N -0.716 118.347 119.070 -0.011 0.000 2.289 163 H HA -0.033 4.541 4.556 0.030 0.000 0.296 163 H C 1.588 176.822 175.328 -0.157 0.000 1.091 163 H CA 1.941 57.910 56.048 -0.132 0.000 1.274 163 H CB 0.000 29.624 29.762 -0.230 0.000 1.364 163 H HN 0.444 nan 8.280 nan 0.000 0.490 164 L N 0.152 121.432 121.223 0.096 0.000 2.131 164 L HA -0.200 4.159 4.340 0.032 0.000 0.210 164 L C 2.595 179.489 176.870 0.040 0.000 1.092 164 L CA 1.286 56.145 54.840 0.032 0.000 0.759 164 L CB -0.334 41.717 42.059 -0.015 0.000 0.903 164 L HN 0.495 nan 8.230 nan 0.000 0.435 165 Q N -0.884 118.942 119.800 0.043 0.000 2.083 165 Q HA -0.138 4.221 4.340 0.032 0.000 0.198 165 Q C 2.351 178.464 176.000 0.188 0.000 0.969 165 Q CA 1.184 57.019 55.803 0.054 0.000 0.838 165 Q CB -0.068 28.604 28.738 -0.109 0.000 0.900 165 Q HN 0.330 nan 8.270 nan 0.000 0.436 166 V N 1.290 121.323 119.914 0.198 0.000 2.295 166 V HA -0.291 3.848 4.120 0.032 0.000 0.246 166 V C 2.172 178.336 176.094 0.117 0.000 1.049 166 V CA 2.164 64.551 62.300 0.146 0.000 1.024 166 V CB -0.572 31.354 31.823 0.173 0.000 0.648 166 V HN 0.417 nan 8.190 nan 0.000 0.447 167 E N -0.471 119.818 120.200 0.150 0.000 2.085 167 E HA -0.247 4.122 4.350 0.032 0.000 0.194 167 E C 2.330 178.969 176.600 0.064 0.000 0.994 167 E CA 1.423 57.907 56.400 0.141 0.000 0.801 167 E CB -0.075 29.687 29.700 0.103 0.000 0.743 167 E HN 0.366 nan 8.360 nan 0.000 0.453 168 M N 0.590 120.218 119.600 0.047 0.000 2.080 168 M HA -0.192 4.307 4.480 0.032 0.000 0.260 168 M C 2.316 178.612 176.300 -0.007 0.000 1.068 168 M CA 1.169 56.484 55.300 0.025 0.000 1.109 168 M CB -0.766 31.851 32.600 0.029 0.000 1.342 168 M HN 0.263 nan 8.290 nan 0.000 0.405 169 I N 0.184 120.725 120.570 -0.047 0.000 2.179 169 I HA -0.282 3.907 4.170 0.032 0.000 0.242 169 I C 2.482 178.489 176.117 -0.184 0.000 1.088 169 I CA 1.398 62.574 61.300 -0.206 0.000 1.357 169 I CB -1.290 36.436 38.000 -0.457 0.000 1.051 169 I HN 0.306 nan 8.210 nan 0.000 0.409 170 L N 0.623 121.774 121.223 -0.119 0.000 2.131 170 L HA -0.198 4.161 4.340 0.032 0.000 0.210 170 L C 1.535 178.387 176.870 -0.030 0.000 1.092 170 L CA 1.133 55.927 54.840 -0.076 0.000 0.759 170 L CB -0.603 41.435 42.059 -0.035 0.000 0.903 170 L HN 0.318 nan 8.230 nan 0.000 0.435 171 N N -0.020 118.675 118.700 -0.008 0.000 2.322 171 N HA -0.010 4.749 4.740 0.032 0.000 0.194 171 N C 0.401 175.915 175.510 0.007 0.000 1.126 171 N CA 0.212 53.267 53.050 0.007 0.000 0.845 171 N CB 0.045 38.545 38.487 0.021 0.000 0.976 171 N HN 0.244 nan 8.380 nan 0.000 0.475 172 K N 2.352 122.752 120.400 -0.000 0.000 2.472 172 K HA 0.063 4.402 4.320 0.032 0.000 0.280 172 K C -2.403 174.215 176.600 0.029 0.000 1.028 172 K CA -1.124 55.176 56.287 0.023 0.000 1.045 172 K CB 0.435 32.960 32.500 0.042 0.000 0.902 172 K HN -0.111 nan 8.250 nan 0.000 0.478 173 P HA 0.003 nan 4.420 nan 0.000 0.264 173 P C 0.113 177.429 177.300 0.027 0.000 1.193 173 P CA 0.684 63.798 63.100 0.023 0.000 0.763 173 P CB 0.704 32.417 31.700 0.022 0.000 0.810 174 G N 2.108 110.916 108.800 0.015 0.000 2.153 174 G HA2 -0.284 3.695 3.960 0.032 0.000 0.252 174 G HA3 -0.284 3.695 3.960 0.032 0.000 0.252 174 G C 0.036 174.942 174.900 0.010 0.000 0.994 174 G CA -0.291 44.812 45.100 0.006 0.000 0.698 174 G HN 0.607 nan 8.290 nan 0.000 0.521 175 L N 0.163 121.404 121.223 0.030 0.000 2.640 175 L HA 0.321 4.680 4.340 0.032 0.000 0.280 175 L C 1.499 178.363 176.870 -0.008 0.000 1.229 175 L CA 1.921 56.799 54.840 0.063 0.000 0.919 175 L CB 0.510 42.600 42.059 0.053 0.000 1.168 175 L HN 0.315 nan 8.230 nan 0.000 0.496 176 K N 3.478 123.844 120.400 -0.056 0.000 2.262 176 K HA 0.107 4.446 4.320 0.032 0.000 0.200 176 K C -0.637 175.666 176.600 -0.495 0.000 1.058 176 K CA 0.277 56.353 56.287 -0.352 0.000 0.974 176 K CB 0.309 32.489 32.500 -0.534 0.000 0.910 176 K HN 0.567 nan 8.250 nan 0.000 0.484 177 Y N 1.543 121.952 120.300 0.182 0.000 2.361 177 Y HA 0.345 4.913 4.550 0.030 0.000 0.337 177 Y C -0.643 175.464 175.900 0.346 0.000 0.965 177 Y CA -1.229 56.987 58.100 0.194 0.000 1.091 177 Y CB 1.541 40.073 38.460 0.120 0.000 1.182 177 Y HN -0.221 nan 8.280 nan 0.000 0.450 178 K N 4.568 125.167 120.400 0.333 0.000 2.319 178 K HA 0.191 4.530 4.320 0.032 0.000 0.265 178 K C -2.427 174.330 176.600 0.262 0.000 1.000 178 K CA -1.543 54.854 56.287 0.183 0.000 0.943 178 K CB 0.088 32.623 32.500 0.059 0.000 0.950 178 K HN 0.325 nan 8.250 nan 0.000 0.485 179 P HA -0.051 nan 4.420 nan 0.000 0.268 179 P C -0.504 176.819 177.300 0.037 0.000 1.204 179 P CA 0.196 63.314 63.100 0.029 0.000 0.768 179 P CB 1.126 32.601 31.700 -0.375 0.000 0.842 180 A N 3.523 126.397 122.820 0.091 0.000 1.975 180 A HA 0.171 4.510 4.320 0.032 0.000 0.215 180 A C 0.813 178.396 177.584 -0.002 0.000 1.170 180 A CA 1.169 53.232 52.037 0.044 0.000 0.656 180 A CB 0.001 19.044 19.000 0.071 0.000 0.821 180 A HN 0.441 nan 8.150 nan 0.000 0.449 181 V N 0.101 120.008 119.914 -0.012 0.000 2.971 181 V HA 0.386 4.525 4.120 0.032 0.000 0.309 181 V C -1.495 174.549 176.094 -0.083 0.000 1.130 181 V CA -0.979 61.300 62.300 -0.034 0.000 0.964 181 V CB 2.058 33.885 31.823 0.005 0.000 1.029 181 V HN 0.386 nan 8.190 nan 0.000 0.427 182 N N 2.799 121.447 118.700 -0.086 0.000 2.442 182 N HA 0.301 5.060 4.740 0.032 0.000 0.274 182 N C -0.792 174.693 175.510 -0.041 0.000 1.002 182 N CA -0.368 52.623 53.050 -0.097 0.000 0.910 182 N CB 1.867 40.299 38.487 -0.091 0.000 1.244 182 N HN 0.802 nan 8.380 nan 0.000 0.492 183 Q N 4.727 124.518 119.800 -0.014 0.000 2.331 183 Q HA 0.484 4.843 4.340 0.032 0.000 0.257 183 Q C -0.598 175.462 176.000 0.100 0.000 0.957 183 Q CA -0.524 55.318 55.803 0.065 0.000 0.923 183 Q CB 0.476 29.273 28.738 0.099 0.000 1.212 183 Q HN 0.734 nan 8.270 nan 0.000 0.443 184 I N -0.287 120.277 120.570 -0.010 0.000 2.969 184 I HA 0.543 4.732 4.170 0.032 0.000 0.307 184 I C -0.688 174.954 176.117 -0.790 0.000 1.149 184 I CA -1.250 59.903 61.300 -0.245 0.000 1.008 184 I CB 2.073 39.990 38.000 -0.138 0.000 1.232 184 I HN 0.522 nan 8.210 nan 0.000 0.435 185 E N 2.448 121.891 120.200 -1.262 0.000 2.376 185 E HA 0.289 4.657 4.350 0.032 0.000 0.266 185 E C -1.476 174.819 176.600 -0.508 0.000 1.009 185 E CA -0.131 55.614 56.400 -1.092 0.000 0.902 185 E CB 0.993 30.301 29.700 -0.653 0.000 0.972 185 E HN 0.734 nan 8.360 nan 0.000 0.439 186 C N 5.462 124.559 119.300 -0.339 0.000 2.931 186 C HA 0.594 5.073 4.460 0.032 0.000 0.370 186 C C -1.763 173.144 174.990 -0.138 0.000 1.071 186 C CA -0.360 58.478 59.018 -0.301 0.000 1.266 186 C CB 0.116 27.733 27.740 -0.205 0.000 1.691 186 C HN 1.065 nan 8.230 nan 0.000 0.511 187 H N 2.283 121.422 119.070 0.116 0.000 2.887 187 H HA 0.477 5.052 4.556 0.031 0.000 0.290 187 H C -2.993 172.508 175.328 0.288 0.000 1.429 187 H CA -1.158 55.014 56.048 0.208 0.000 1.137 187 H CB -0.101 29.754 29.762 0.156 0.000 1.824 187 H HN 0.086 nan 8.280 nan 0.000 0.520 188 P HA -0.103 nan 4.420 nan 0.000 0.225 188 P C 0.300 177.878 177.300 0.464 0.000 1.148 188 P CA 1.331 64.614 63.100 0.305 0.000 0.779 188 P CB -0.003 31.713 31.700 0.026 0.000 0.780 189 Y N -1.879 118.796 120.300 0.625 0.000 2.482 189 Y HA 0.333 4.902 4.550 0.031 0.000 0.270 189 Y C 1.023 177.157 175.900 0.390 0.000 1.152 189 Y CA -0.517 57.897 58.100 0.522 0.000 1.292 189 Y CB -0.197 38.609 38.460 0.577 0.000 1.070 189 Y HN -0.132 nan 8.280 nan 0.000 0.528 190 L N 0.402 121.772 121.223 0.244 0.000 2.457 190 L HA 0.278 4.637 4.340 0.032 0.000 0.259 190 L C 0.883 177.681 176.870 -0.120 0.000 1.377 190 L CA 0.071 54.882 54.840 -0.049 0.000 0.887 190 L CB 0.292 42.188 42.059 -0.271 0.000 1.085 190 L HN 0.068 nan 8.230 nan 0.000 0.509 191 T N -2.083 112.488 114.554 0.030 0.000 3.043 191 T HA 0.018 4.387 4.350 0.032 0.000 0.263 191 T C 0.701 175.386 174.700 -0.026 0.000 1.094 191 T CA 0.543 62.669 62.100 0.044 0.000 1.127 191 T CB -0.106 68.842 68.868 0.134 0.000 0.905 191 T HN 0.538 nan 8.240 nan 0.000 0.490 192 Q N 0.353 120.135 119.800 -0.031 0.000 2.494 192 Q HA -0.216 4.143 4.340 0.032 0.000 0.272 192 Q C 0.747 176.737 176.000 -0.017 0.000 1.145 192 Q CA 1.025 56.804 55.803 -0.040 0.000 0.943 192 Q CB -1.870 26.816 28.738 -0.087 0.000 1.338 192 Q HN 0.778 nan 8.270 nan 0.000 0.492 193 E N 0.684 120.886 120.200 0.004 0.000 2.085 193 E HA -0.198 4.171 4.350 0.032 0.000 0.194 193 E C 1.804 178.421 176.600 0.028 0.000 0.994 193 E CA 1.438 57.843 56.400 0.008 0.000 0.801 193 E CB 0.000 29.712 29.700 0.020 0.000 0.743 193 E HN 0.423 nan 8.360 nan 0.000 0.453 194 K N 0.863 121.293 120.400 0.049 0.000 2.002 194 K HA -0.174 4.165 4.320 0.032 0.000 0.209 194 K C 2.237 178.907 176.600 0.116 0.000 1.048 194 K CA 0.928 57.268 56.287 0.089 0.000 0.930 194 K CB -0.129 32.428 32.500 0.095 0.000 0.714 194 K HN 0.007 nan 8.250 nan 0.000 0.438 195 L N 1.373 122.651 121.223 0.091 0.000 2.093 195 L HA -0.050 4.309 4.340 0.032 0.000 0.208 195 L C 1.894 178.793 176.870 0.047 0.000 1.085 195 L CA 1.434 56.326 54.840 0.087 0.000 0.755 195 L CB -0.238 41.861 42.059 0.067 0.000 0.904 195 L HN 0.284 nan 8.230 nan 0.000 0.435 196 I N -0.826 119.748 120.570 0.007 0.000 2.226 196 I HA -0.299 3.890 4.170 0.032 0.000 0.245 196 I C 2.506 178.606 176.117 -0.027 0.000 1.100 196 I CA 1.348 62.630 61.300 -0.030 0.000 1.374 196 I CB -0.269 37.695 38.000 -0.060 0.000 1.057 196 I HN 0.378 nan 8.210 nan 0.000 0.413 197 Q N 0.562 120.364 119.800 0.004 0.000 2.084 197 Q HA -0.275 4.084 4.340 0.032 0.000 0.202 197 Q C 2.107 178.107 176.000 0.001 0.000 0.978 197 Q CA 1.907 57.712 55.803 0.003 0.000 0.844 197 Q CB -0.649 28.109 28.738 0.034 0.000 0.898 197 Q HN 0.549 nan 8.270 nan 0.000 0.426 198 Y N -0.231 120.016 120.300 -0.089 0.000 2.097 198 Y HA -0.289 4.279 4.550 0.030 0.000 0.282 198 Y C 2.279 178.079 175.900 -0.166 0.000 1.152 198 Y CA 1.890 59.888 58.100 -0.171 0.000 1.136 198 Y CB -0.773 37.426 38.460 -0.435 0.000 0.975 198 Y HN 0.282 nan 8.280 nan 0.000 0.498 199 C N 0.546 119.713 119.300 -0.223 0.000 2.432 199 C HA -0.227 4.252 4.460 0.032 0.000 0.277 199 C C 2.643 177.483 174.990 -0.248 0.000 1.249 199 C CA 1.532 60.389 59.018 -0.268 0.000 1.725 199 C CB -1.245 26.422 27.740 -0.122 0.000 2.028 199 C HN 0.635 nan 8.230 nan 0.000 0.477 200 Q N 0.948 120.647 119.800 -0.170 0.000 2.124 200 Q HA -0.166 4.193 4.340 0.032 0.000 0.202 200 Q C 2.374 178.281 176.000 -0.155 0.000 0.977 200 Q CA 1.915 57.636 55.803 -0.138 0.000 0.850 200 Q CB -0.326 28.352 28.738 -0.099 0.000 0.901 200 Q HN 0.863 nan 8.270 nan 0.000 0.429 201 S N 0.381 115.970 115.700 -0.186 0.000 2.442 201 S HA -0.068 4.421 4.470 0.032 0.000 0.236 201 S C 1.524 175.995 174.600 -0.214 0.000 1.007 201 S CA 0.744 58.840 58.200 -0.174 0.000 0.965 201 S CB 0.089 63.197 63.200 -0.153 0.000 0.773 201 S HN 0.110 nan 8.310 nan 0.000 0.504 202 K N 0.733 120.948 120.400 -0.307 0.000 2.387 202 K HA 0.295 4.634 4.320 0.032 0.000 0.198 202 K C 1.300 177.790 176.600 -0.183 0.000 1.022 202 K CA 0.529 56.648 56.287 -0.280 0.000 1.128 202 K CB -0.205 32.035 32.500 -0.432 0.000 0.853 202 K HN 0.574 nan 8.250 nan 0.000 0.523 203 G N 1.960 110.669 108.800 -0.151 0.000 2.143 203 G HA2 -0.263 3.716 3.960 0.032 0.000 0.248 203 G HA3 -0.263 3.716 3.960 0.032 0.000 0.248 203 G C 0.115 174.956 174.900 -0.100 0.000 0.991 203 G CA -0.010 45.027 45.100 -0.105 0.000 0.689 203 G HN 0.313 nan 8.290 nan 0.000 0.522 204 I N 0.911 121.404 120.570 -0.129 0.000 2.342 204 I HA 0.336 4.525 4.170 0.032 0.000 0.291 204 I C 0.882 176.940 176.117 -0.098 0.000 1.010 204 I CA -0.915 60.317 61.300 -0.113 0.000 1.308 204 I CB 1.538 39.451 38.000 -0.146 0.000 1.400 204 I HN -0.127 nan 8.210 nan 0.000 0.488 205 V N 7.606 127.474 119.914 -0.076 0.000 2.530 205 V HA 0.137 4.276 4.120 0.032 0.000 0.282 205 V C 0.286 176.341 176.094 -0.065 0.000 1.048 205 V CA -0.428 61.829 62.300 -0.071 0.000 0.997 205 V CB 1.537 33.321 31.823 -0.066 0.000 0.987 205 V HN 0.374 nan 8.190 nan 0.000 0.477 206 V N 4.437 124.310 119.914 -0.067 0.000 2.439 206 V HA 0.350 4.489 4.120 0.032 0.000 0.282 206 V C 0.389 176.460 176.094 -0.039 0.000 1.039 206 V CA -0.303 61.962 62.300 -0.058 0.000 0.913 206 V CB 1.789 33.569 31.823 -0.072 0.000 0.983 206 V HN 0.962 nan 8.190 nan 0.000 0.460 207 T N 4.423 118.974 114.554 -0.005 0.000 2.767 207 T HA 0.589 4.958 4.350 0.032 0.000 0.284 207 T C 0.159 174.880 174.700 0.035 0.000 0.973 207 T CA -0.228 61.895 62.100 0.039 0.000 0.996 207 T CB 1.391 70.322 68.868 0.104 0.000 0.927 207 T HN 0.876 nan 8.240 nan 0.000 0.456 208 A N 3.941 126.776 122.820 0.025 0.000 2.302 208 A HA 0.599 4.937 4.320 0.032 0.000 0.295 208 A C -0.316 177.349 177.584 0.135 0.000 1.235 208 A CA -0.650 51.391 52.037 0.006 0.000 0.876 208 A CB -0.337 18.647 19.000 -0.027 0.000 1.133 208 A HN 0.822 nan 8.150 nan 0.000 0.533 209 Y N 0.948 121.307 120.300 0.097 0.000 2.458 209 Y HA 0.569 5.137 4.550 0.030 0.000 0.322 209 Y C 0.579 176.603 175.900 0.207 0.000 1.259 209 Y CA -1.364 56.827 58.100 0.151 0.000 1.302 209 Y CB 0.422 38.980 38.460 0.162 0.000 1.314 209 Y HN 0.764 nan 8.280 nan 0.000 0.509 210 S N 1.268 117.316 115.700 0.580 0.000 3.559 210 S HA -0.131 4.358 4.470 0.032 0.000 0.369 210 S C -1.760 173.052 174.600 0.355 0.000 0.987 210 S CA 0.660 59.137 58.200 0.462 0.000 1.187 210 S CB -1.354 62.186 63.200 0.567 0.000 0.914 210 S HN 0.857 nan 8.310 nan 0.000 0.480 211 P HA -0.006 nan 4.420 nan 0.000 0.226 211 P C 0.936 178.347 177.300 0.185 0.000 1.153 211 P CA 0.750 63.993 63.100 0.239 0.000 0.777 211 P CB -0.014 31.789 31.700 0.172 0.000 0.794 212 L N -1.731 119.572 121.223 0.133 0.000 2.607 212 L HA 0.365 4.724 4.340 0.032 0.000 0.228 212 L C 1.455 178.342 176.870 0.028 0.000 1.123 212 L CA 0.504 55.383 54.840 0.065 0.000 0.890 212 L CB -0.818 41.274 42.059 0.055 0.000 1.103 212 L HN 0.057 nan 8.230 nan 0.000 0.468 213 G N -0.121 108.698 108.800 0.032 0.000 2.143 213 G HA2 -0.335 3.643 3.960 0.032 0.000 0.249 213 G HA3 -0.335 3.643 3.960 0.032 0.000 0.249 213 G C 0.516 175.517 174.900 0.168 0.000 0.981 213 G CA 0.333 45.464 45.100 0.052 0.000 0.665 213 G HN 0.313 nan 8.290 nan 0.000 0.528 214 S N -0.222 115.553 115.700 0.125 0.000 3.484 214 S HA -0.152 4.337 4.470 0.032 0.000 0.384 214 S C 0.139 174.733 174.600 -0.010 0.000 0.932 214 S CA 1.126 59.359 58.200 0.055 0.000 1.293 214 S CB -0.285 62.993 63.200 0.130 0.000 0.919 214 S HN 0.676 nan 8.310 nan 0.000 0.540 215 P HA -0.084 nan 4.420 nan 0.000 0.222 215 P C 0.814 178.050 177.300 -0.106 0.000 1.147 215 P CA 1.456 64.539 63.100 -0.027 0.000 0.790 215 P CB -0.144 31.542 31.700 -0.023 0.000 0.780 216 D N -0.245 120.042 120.400 -0.188 0.000 2.328 216 D HA -0.051 4.608 4.640 0.032 0.000 0.221 216 D C 0.737 176.776 176.300 -0.435 0.000 1.072 216 D CA -0.263 53.574 54.000 -0.271 0.000 0.850 216 D CB -0.735 39.898 40.800 -0.279 0.000 0.922 216 D HN 0.252 nan 8.370 nan 0.000 0.516 217 R N 1.058 121.261 120.500 -0.495 0.000 2.585 217 R HA 0.075 4.434 4.340 0.032 0.000 0.275 217 R C -1.651 174.225 176.300 -0.708 0.000 1.018 217 R CA -0.711 54.900 56.100 -0.816 0.000 1.072 217 R CB -0.298 29.488 30.300 -0.856 0.000 0.953 217 R HN -0.106 nan 8.270 nan 0.000 0.419 218 P HA -0.098 nan 4.420 nan 0.000 0.226 218 P C 0.245 177.516 177.300 -0.048 0.000 1.153 218 P CA 0.959 63.914 63.100 -0.241 0.000 0.777 218 P CB -0.093 31.573 31.700 -0.057 0.000 0.794 219 W N -0.820 120.538 121.300 0.097 0.000 3.330 219 W HA 0.667 5.347 4.660 0.033 0.000 0.348 219 W C 0.153 176.742 176.519 0.115 0.000 1.205 219 W CA -0.902 56.503 57.345 0.099 0.000 1.841 219 W CB -1.224 28.302 29.460 0.110 0.000 1.084 219 W HN -0.145 nan 8.180 nan 0.000 0.665 220 A N 2.479 125.324 122.820 0.042 0.000 2.531 220 A HA 0.269 4.608 4.320 0.032 0.000 0.236 220 A C 0.416 178.091 177.584 0.151 0.000 1.062 220 A CA 0.183 52.293 52.037 0.121 0.000 0.760 220 A CB 0.237 19.250 19.000 0.022 0.000 0.995 220 A HN 0.335 nan 8.150 nan 0.000 0.501 221 K N 2.991 123.497 120.400 0.177 0.000 2.259 221 K HA 0.368 4.707 4.320 0.032 0.000 0.249 221 K C -2.017 174.630 176.600 0.079 0.000 0.942 221 K CA -1.869 54.493 56.287 0.126 0.000 0.816 221 K CB 1.824 34.410 32.500 0.144 0.000 1.155 221 K HN 0.384 nan 8.250 nan 0.000 0.428 222 P HA -0.228 nan 4.420 nan 0.000 0.218 222 P C 0.747 178.050 177.300 0.004 0.000 1.148 222 P CA 1.451 64.562 63.100 0.020 0.000 0.822 222 P CB 0.264 31.972 31.700 0.013 0.000 0.784 223 E N -0.493 119.714 120.200 0.011 0.000 2.502 223 E HA -0.022 4.347 4.350 0.032 0.000 0.194 223 E C -0.110 176.459 176.600 -0.052 0.000 1.062 223 E CA 0.176 56.566 56.400 -0.017 0.000 0.867 223 E CB -0.658 29.040 29.700 -0.004 0.000 0.888 223 E HN 0.184 nan 8.360 nan 0.000 0.510 224 D N 3.824 124.202 120.400 -0.037 0.000 2.400 224 D HA 0.130 4.788 4.640 0.032 0.000 0.238 224 D C -1.880 174.225 176.300 -0.325 0.000 1.157 224 D CA -1.198 52.726 54.000 -0.126 0.000 0.889 224 D CB 0.413 41.254 40.800 0.068 0.000 1.199 224 D HN 0.113 nan 8.370 nan 0.000 0.436 225 P HA 0.061 nan 4.420 nan 0.000 0.272 225 P C -0.702 176.395 177.300 -0.338 0.000 1.230 225 P CA -0.365 62.413 63.100 -0.536 0.000 0.788 225 P CB 0.659 31.832 31.700 -0.878 0.000 0.949 226 S N 1.370 117.020 115.700 -0.083 0.000 2.733 226 S HA 0.270 4.759 4.470 0.032 0.000 0.307 226 S C 1.156 175.774 174.600 0.030 0.000 1.127 226 S CA -0.738 57.450 58.200 -0.020 0.000 1.097 226 S CB -0.309 62.867 63.200 -0.041 0.000 1.003 226 S HN 0.307 nan 8.310 nan 0.000 0.477 227 L N 4.365 125.556 121.223 -0.054 0.000 2.012 227 L HA -0.111 4.247 4.340 0.032 0.000 0.210 227 L C 2.119 178.929 176.870 -0.099 0.000 1.073 227 L CA 1.503 56.217 54.840 -0.210 0.000 0.748 227 L CB -0.358 41.511 42.059 -0.316 0.000 0.891 227 L HN 0.650 nan 8.230 nan 0.000 0.431 228 L N -0.758 120.430 121.223 -0.058 0.000 2.275 228 L HA -0.168 4.191 4.340 0.032 0.000 0.215 228 L C 1.875 178.726 176.870 -0.032 0.000 1.119 228 L CA 1.030 55.847 54.840 -0.037 0.000 0.790 228 L CB -0.224 41.821 42.059 -0.023 0.000 0.919 228 L HN 0.299 nan 8.230 nan 0.000 0.443 229 E N -1.275 118.906 120.200 -0.032 0.000 2.481 229 E HA -0.022 4.347 4.350 0.032 0.000 0.198 229 E C 0.083 176.662 176.600 -0.035 0.000 1.027 229 E CA -0.271 56.111 56.400 -0.031 0.000 0.900 229 E CB 0.309 29.991 29.700 -0.031 0.000 0.993 229 E HN 0.200 nan 8.360 nan 0.000 0.482 230 D N 1.881 122.259 120.400 -0.035 0.000 2.358 230 D HA -0.005 4.654 4.640 0.032 0.000 0.258 230 D C -1.535 174.726 176.300 -0.064 0.000 1.223 230 D CA -2.005 51.967 54.000 -0.048 0.000 0.886 230 D CB 1.296 42.071 40.800 -0.041 0.000 1.120 230 D HN -0.059 nan 8.370 nan 0.000 0.482 231 P HA -0.093 nan 4.420 nan 0.000 0.222 231 P C 1.075 178.346 177.300 -0.048 0.000 1.147 231 P CA 0.849 63.919 63.100 -0.051 0.000 0.790 231 P CB 0.350 32.022 31.700 -0.047 0.000 0.780 232 R N -0.467 119.978 120.500 -0.091 0.000 2.090 232 R HA 0.040 4.399 4.340 0.032 0.000 0.228 232 R C 2.460 178.782 176.300 0.036 0.000 1.110 232 R CA 1.069 57.136 56.100 -0.054 0.000 0.973 232 R CB -0.710 29.461 30.300 -0.216 0.000 0.869 232 R HN 0.244 nan 8.270 nan 0.000 0.440 233 I N 0.935 121.508 120.570 0.005 0.000 2.353 233 I HA -0.196 3.993 4.170 0.032 0.000 0.248 233 I C 1.985 178.117 176.117 0.025 0.000 1.119 233 I CA 1.139 62.467 61.300 0.048 0.000 1.417 233 I CB -0.255 37.748 38.000 0.005 0.000 1.078 233 I HN 0.084 nan 8.210 nan 0.000 0.421 234 K N 1.336 121.736 120.400 0.000 0.000 2.103 234 K HA -0.181 4.158 4.320 0.032 0.000 0.207 234 K C 2.289 178.896 176.600 0.011 0.000 1.048 234 K CA 1.647 57.933 56.287 -0.001 0.000 0.930 234 K CB -0.296 32.195 32.500 -0.014 0.000 0.716 234 K HN 0.328 nan 8.250 nan 0.000 0.444 235 A N 1.514 124.344 122.820 0.017 0.000 1.902 235 A HA -0.138 4.200 4.320 0.032 0.000 0.217 235 A C 2.128 179.736 177.584 0.041 0.000 1.181 235 A CA 1.229 53.279 52.037 0.021 0.000 0.623 235 A CB -0.534 18.480 19.000 0.023 0.000 0.818 235 A HN 0.172 nan 8.150 nan 0.000 0.443 236 I N -0.223 120.391 120.570 0.073 0.000 2.226 236 I HA -0.287 3.902 4.170 0.032 0.000 0.245 236 I C 2.982 179.203 176.117 0.173 0.000 1.100 236 I CA 1.034 62.412 61.300 0.130 0.000 1.374 236 I CB -0.355 37.727 38.000 0.137 0.000 1.057 236 I HN 0.360 nan 8.210 nan 0.000 0.413 237 A N 0.809 123.686 122.820 0.096 0.000 1.883 237 A HA -0.210 4.129 4.320 0.032 0.000 0.217 237 A C 2.550 180.148 177.584 0.024 0.000 1.186 237 A CA 2.036 54.104 52.037 0.052 0.000 0.624 237 A CB -0.925 18.079 19.000 0.007 0.000 0.822 237 A HN 0.439 nan 8.150 nan 0.000 0.444 238 A N 0.274 123.099 122.820 0.008 0.000 1.933 238 A HA -0.183 4.156 4.320 0.032 0.000 0.218 238 A C 2.122 179.687 177.584 -0.032 0.000 1.175 238 A CA 2.099 54.126 52.037 -0.016 0.000 0.628 238 A CB -0.485 18.506 19.000 -0.016 0.000 0.814 238 A HN 0.681 nan 8.150 nan 0.000 0.444 239 K N -1.344 119.031 120.400 -0.042 0.000 2.148 239 K HA -0.177 4.162 4.320 0.032 0.000 0.204 239 K C 1.311 177.779 176.600 -0.221 0.000 1.050 239 K CA 1.589 57.797 56.287 -0.132 0.000 0.942 239 K CB -0.326 32.078 32.500 -0.161 0.000 0.724 239 K HN 0.602 nan 8.250 nan 0.000 0.446 240 H N 0.981 120.029 119.070 -0.037 0.000 2.539 240 H HA 0.127 4.702 4.556 0.032 0.000 0.269 240 H C -0.170 175.068 175.328 -0.150 0.000 0.980 240 H CA 0.216 56.223 56.048 -0.068 0.000 1.152 240 H CB 0.219 29.941 29.762 -0.067 0.000 1.407 240 H HN 0.326 nan 8.280 nan 0.000 0.564 241 N N 1.641 120.313 118.700 -0.046 0.000 2.727 241 N HA -0.165 4.594 4.740 0.032 0.000 0.249 241 N C -0.364 175.062 175.510 -0.141 0.000 1.048 241 N CA 0.864 53.869 53.050 -0.075 0.000 0.714 241 N CB -0.479 37.974 38.487 -0.057 0.000 0.959 241 N HN 0.386 nan 8.380 nan 0.000 0.544 242 K N -0.162 120.129 120.400 -0.182 0.000 2.395 242 K HA 0.478 4.817 4.320 0.032 0.000 0.245 242 K C 0.760 177.277 176.600 -0.139 0.000 1.017 242 K CA -0.430 55.699 56.287 -0.264 0.000 0.852 242 K CB 1.184 33.315 32.500 -0.615 0.000 1.311 242 K HN 0.185 nan 8.250 nan 0.000 0.452 243 T N -2.149 112.340 114.554 -0.108 0.000 2.849 243 T HA 0.121 4.490 4.350 0.032 0.000 0.284 243 T C 1.225 175.907 174.700 -0.031 0.000 1.004 243 T CA -0.170 61.899 62.100 -0.051 0.000 1.021 243 T CB 0.652 69.505 68.868 -0.026 0.000 1.013 243 T HN 0.436 nan 8.240 nan 0.000 0.527 244 T N 1.576 116.122 114.554 -0.014 0.000 2.720 244 T HA -0.083 4.286 4.350 0.032 0.000 0.268 244 T C 2.393 177.101 174.700 0.013 0.000 1.037 244 T CA 1.525 63.624 62.100 -0.002 0.000 1.144 244 T CB -0.877 67.986 68.868 -0.009 0.000 0.864 244 T HN 0.818 nan 8.240 nan 0.000 0.444 245 A N 1.368 124.198 122.820 0.016 0.000 1.908 245 A HA -0.209 4.130 4.320 0.032 0.000 0.218 245 A C 2.288 179.905 177.584 0.056 0.000 1.181 245 A CA 1.731 53.790 52.037 0.036 0.000 0.627 245 A CB -0.705 18.317 19.000 0.037 0.000 0.818 245 A HN 0.566 nan 8.150 nan 0.000 0.445 246 Q N -0.618 119.209 119.800 0.046 0.000 2.084 246 Q HA -0.118 4.241 4.340 0.032 0.000 0.202 246 Q C 2.131 178.242 176.000 0.185 0.000 0.978 246 Q CA 1.636 57.490 55.803 0.084 0.000 0.844 246 Q CB -0.366 28.374 28.738 0.003 0.000 0.898 246 Q HN 0.499 nan 8.270 nan 0.000 0.426 247 V N 1.065 121.065 119.914 0.144 0.000 2.343 247 V HA -0.260 3.879 4.120 0.032 0.000 0.247 247 V C 2.126 178.301 176.094 0.135 0.000 1.051 247 V CA 1.557 63.964 62.300 0.178 0.000 1.036 247 V CB -0.468 31.413 31.823 0.095 0.000 0.654 247 V HN 0.365 nan 8.190 nan 0.000 0.451 248 L N -0.911 120.372 121.223 0.101 0.000 2.191 248 L HA -0.149 4.210 4.340 0.032 0.000 0.212 248 L C 2.203 179.168 176.870 0.158 0.000 1.103 248 L CA 1.429 56.347 54.840 0.130 0.000 0.769 248 L CB -0.387 41.724 42.059 0.085 0.000 0.908 248 L HN 0.305 nan 8.230 nan 0.000 0.438 249 I N -1.000 119.631 120.570 0.102 0.000 2.400 249 I HA -0.161 4.028 4.170 0.032 0.000 0.248 249 I C 2.673 178.775 176.117 -0.024 0.000 1.109 249 I CA 0.435 61.760 61.300 0.043 0.000 1.425 249 I CB -0.081 37.930 38.000 0.019 0.000 1.094 249 I HN 0.109 nan 8.210 nan 0.000 0.425 250 R N 1.117 121.600 120.500 -0.028 0.000 2.120 250 R HA -0.203 4.156 4.340 0.032 0.000 0.234 250 R C 2.150 178.401 176.300 -0.083 0.000 1.123 250 R CA 1.441 57.434 56.100 -0.178 0.000 0.975 250 R CB -0.796 29.297 30.300 -0.345 0.000 0.866 250 R HN 0.254 nan 8.270 nan 0.000 0.446 251 F N 2.427 122.304 119.950 -0.121 0.000 2.043 251 F HA -0.108 4.438 4.527 0.032 0.000 0.297 251 F C -1.011 174.733 175.800 -0.093 0.000 1.121 251 F CA 1.421 59.364 58.000 -0.095 0.000 1.199 251 F CB -1.220 37.755 39.000 -0.043 0.000 0.968 251 F HN 0.090 nan 8.300 nan 0.000 0.478 252 P HA -0.194 nan 4.420 nan 0.000 0.218 252 P C 2.004 179.157 177.300 -0.244 0.000 1.149 252 P CA 2.034 64.917 63.100 -0.363 0.000 0.817 252 P CB -0.381 31.198 31.700 -0.201 0.000 0.785 253 M N -0.472 119.014 119.600 -0.191 0.000 2.108 253 M HA -0.185 4.314 4.480 0.032 0.000 0.261 253 M C 2.305 178.497 176.300 -0.180 0.000 1.066 253 M CA 1.893 57.081 55.300 -0.186 0.000 1.107 253 M CB -0.928 31.524 32.600 -0.248 0.000 1.356 253 M HN -0.029 nan 8.290 nan 0.000 0.406 254 Q N -0.239 119.448 119.800 -0.188 0.000 2.488 254 Q HA -0.042 4.317 4.340 0.032 0.000 0.211 254 Q C 1.305 177.215 176.000 -0.149 0.000 0.967 254 Q CA 0.579 56.289 55.803 -0.155 0.000 0.926 254 Q CB 0.051 28.709 28.738 -0.132 0.000 0.992 254 Q HN 0.512 nan 8.270 nan 0.000 0.506 255 R N 0.690 121.070 120.500 -0.200 0.000 2.334 255 R HA 0.081 4.440 4.340 0.032 0.000 0.220 255 R C -0.141 176.069 176.300 -0.150 0.000 0.917 255 R CA -0.056 55.928 56.100 -0.194 0.000 1.073 255 R CB 0.231 30.355 30.300 -0.294 0.000 1.056 255 R HN 0.186 nan 8.270 nan 0.000 0.506 256 N N 0.495 119.116 118.700 -0.131 0.000 2.776 256 N HA -0.165 4.594 4.740 0.032 0.000 0.250 256 N C -0.717 174.730 175.510 -0.105 0.000 1.112 256 N CA 0.933 53.920 53.050 -0.105 0.000 0.733 256 N CB -1.498 36.937 38.487 -0.088 0.000 1.097 256 N HN 0.257 nan 8.380 nan 0.000 0.558 257 L N -0.039 121.111 121.223 -0.122 0.000 2.352 257 L HA 0.578 4.936 4.340 0.032 0.000 0.269 257 L C 0.978 177.803 176.870 -0.074 0.000 1.034 257 L CA -1.080 53.698 54.840 -0.103 0.000 0.806 257 L CB 1.277 43.258 42.059 -0.130 0.000 1.244 257 L HN -0.256 nan 8.230 nan 0.000 0.447 258 V N 1.874 121.765 119.914 -0.037 0.000 2.686 258 V HA 0.389 4.528 4.120 0.032 0.000 0.295 258 V C -0.017 176.097 176.094 0.033 0.000 1.057 258 V CA -0.397 61.912 62.300 0.015 0.000 1.012 258 V CB 1.990 33.843 31.823 0.051 0.000 1.006 258 V HN 0.482 nan 8.190 nan 0.000 0.477 259 V N 5.947 125.891 119.914 0.050 0.000 2.841 259 V HA 0.624 4.763 4.120 0.032 0.000 0.310 259 V C -0.577 175.559 176.094 0.070 0.000 1.090 259 V CA -0.554 61.778 62.300 0.054 0.000 0.930 259 V CB 2.076 33.908 31.823 0.015 0.000 1.014 259 V HN 0.806 nan 8.190 nan 0.000 0.425 260 I N 4.079 124.709 120.570 0.099 0.000 2.956 260 I HA 0.541 4.730 4.170 0.032 0.000 0.311 260 I C -2.591 173.604 176.117 0.129 0.000 1.436 260 I CA -1.744 59.605 61.300 0.083 0.000 0.872 260 I CB 1.304 39.344 38.000 0.067 0.000 2.099 260 I HN 0.376 nan 8.210 nan 0.000 0.624 261 P HA 0.007 nan 4.420 nan 0.000 0.268 261 P C -0.629 176.737 177.300 0.111 0.000 1.205 261 P CA 0.113 63.294 63.100 0.136 0.000 0.771 261 P CB 1.184 32.970 31.700 0.143 0.000 0.858 262 K N 2.075 122.520 120.400 0.074 0.000 2.159 262 K HA 0.472 4.811 4.320 0.032 0.000 0.266 262 K C -0.924 175.673 176.600 -0.005 0.000 0.975 262 K CA -0.387 55.913 56.287 0.020 0.000 0.865 262 K CB 0.960 33.455 32.500 -0.008 0.000 1.087 262 K HN 0.488 nan 8.250 nan 0.000 0.446 263 S N 2.126 117.808 115.700 -0.030 0.000 2.537 263 S HA 0.338 4.827 4.470 0.032 0.000 0.270 263 S C -0.226 174.337 174.600 -0.062 0.000 1.142 263 S CA -0.517 57.659 58.200 -0.040 0.000 0.870 263 S CB 1.202 64.397 63.200 -0.009 0.000 1.112 263 S HN 0.424 nan 8.310 nan 0.000 0.466 264 V N 0.768 120.647 119.914 -0.059 0.000 3.427 264 V HA 0.458 4.597 4.120 0.032 0.000 0.305 264 V C 0.262 176.331 176.094 -0.043 0.000 1.412 264 V CA 0.001 62.267 62.300 -0.057 0.000 1.086 264 V CB 0.009 31.797 31.823 -0.058 0.000 0.964 264 V HN 0.688 nan 8.190 nan 0.000 0.439 265 T N 3.474 118.008 114.554 -0.033 0.000 2.733 265 T HA 0.382 4.751 4.350 0.032 0.000 0.294 265 T C -1.748 172.947 174.700 -0.010 0.000 0.956 265 T CA -0.710 61.378 62.100 -0.020 0.000 0.987 265 T CB 1.651 70.511 68.868 -0.013 0.000 0.920 265 T HN 0.184 nan 8.240 nan 0.000 0.470 266 P HA -0.125 nan 4.420 nan 0.000 0.216 266 P C 1.239 178.553 177.300 0.023 0.000 1.153 266 P CA 1.040 64.140 63.100 -0.000 0.000 0.858 266 P CB 0.285 31.983 31.700 -0.003 0.000 0.789 267 E N -0.855 119.358 120.200 0.023 0.000 2.106 267 E HA -0.131 4.238 4.350 0.032 0.000 0.192 267 E C 2.071 178.703 176.600 0.053 0.000 0.984 267 E CA 1.080 57.501 56.400 0.036 0.000 0.806 267 E CB -0.538 29.176 29.700 0.023 0.000 0.750 267 E HN 0.228 nan 8.360 nan 0.000 0.458 268 R N 0.024 120.551 120.500 0.045 0.000 2.090 268 R HA 0.051 4.410 4.340 0.032 0.000 0.228 268 R C 2.355 178.720 176.300 0.108 0.000 1.110 268 R CA 0.942 57.079 56.100 0.062 0.000 0.973 268 R CB -0.339 29.984 30.300 0.038 0.000 0.869 268 R HN 0.178 nan 8.270 nan 0.000 0.440 269 I N 0.842 121.465 120.570 0.088 0.000 2.151 269 I HA -0.329 3.859 4.170 0.032 0.000 0.243 269 I C 2.603 178.898 176.117 0.297 0.000 1.080 269 I CA 1.543 62.923 61.300 0.134 0.000 1.339 269 I CB -0.416 37.575 38.000 -0.015 0.000 1.039 269 I HN 0.215 nan 8.210 nan 0.000 0.409 270 A N 0.171 123.114 122.820 0.205 0.000 1.873 270 A HA -0.264 4.075 4.320 0.032 0.000 0.215 270 A C 2.328 180.050 177.584 0.231 0.000 1.186 270 A CA 1.856 54.028 52.037 0.225 0.000 0.616 270 A CB -0.711 18.369 19.000 0.135 0.000 0.823 270 A HN 0.517 nan 8.150 nan 0.000 0.442 271 E N 0.074 120.372 120.200 0.164 0.000 2.070 271 E HA -0.275 4.094 4.350 0.032 0.000 0.197 271 E C 1.497 178.189 176.600 0.153 0.000 1.004 271 E CA 1.648 58.126 56.400 0.129 0.000 0.805 271 E CB -0.207 29.543 29.700 0.083 0.000 0.744 271 E HN 0.544 nan 8.360 nan 0.000 0.451 272 N N -0.317 118.503 118.700 0.200 0.000 2.381 272 N HA -0.122 4.637 4.740 0.032 0.000 0.182 272 N C 1.216 176.839 175.510 0.188 0.000 1.025 272 N CA 0.637 53.805 53.050 0.198 0.000 0.888 272 N CB -0.306 38.335 38.487 0.256 0.000 0.965 272 N HN 0.218 nan 8.380 nan 0.000 0.438 273 F N 1.277 121.273 119.950 0.078 0.000 2.615 273 F HA 0.143 4.689 4.527 0.031 0.000 0.297 273 F C 0.585 176.453 175.800 0.113 0.000 1.124 273 F CA 0.391 58.378 58.000 -0.022 0.000 1.451 273 F CB 0.261 39.186 39.000 -0.124 0.000 1.103 273 F HN -0.200 nan 8.300 nan 0.000 0.569 274 K N 1.045 121.529 120.400 0.139 0.000 2.751 274 K HA 0.179 4.518 4.320 0.032 0.000 0.252 274 K C 0.381 177.031 176.600 0.084 0.000 1.277 274 K CA 0.078 56.440 56.287 0.124 0.000 1.226 274 K CB 0.119 32.697 32.500 0.130 0.000 1.658 274 K HN 0.171 nan 8.250 nan 0.000 0.303 275 V N -2.804 117.075 119.914 -0.058 0.000 3.252 275 V HA 0.228 4.367 4.120 0.032 0.000 0.320 275 V C 0.404 176.248 176.094 -0.417 0.000 1.459 275 V CA -0.213 62.004 62.300 -0.139 0.000 1.095 275 V CB -0.613 31.027 31.823 -0.306 0.000 0.997 275 V HN 0.280 nan 8.190 nan 0.000 0.469 276 F N 2.196 122.088 119.950 -0.096 0.000 2.678 276 F HA 0.363 4.908 4.527 0.031 0.000 0.305 276 F C 1.332 177.103 175.800 -0.048 0.000 1.090 276 F CA 0.169 58.091 58.000 -0.130 0.000 1.272 276 F CB 0.593 39.486 39.000 -0.179 0.000 1.060 276 F HN 0.399 nan 8.300 nan 0.000 0.576 277 D N -0.243 120.269 120.400 0.187 0.000 2.571 277 D HA 0.126 4.785 4.640 0.032 0.000 0.239 277 D C -0.163 176.290 176.300 0.255 0.000 1.267 277 D CA -0.136 53.971 54.000 0.178 0.000 0.823 277 D CB -0.613 40.282 40.800 0.157 0.000 1.056 277 D HN 0.169 nan 8.370 nan 0.000 0.494 278 F N -1.035 118.903 119.950 -0.020 0.000 2.686 278 F HA 0.762 5.308 4.527 0.032 0.000 0.311 278 F C -1.584 174.176 175.800 -0.067 0.000 1.128 278 F CA -1.183 56.803 58.000 -0.024 0.000 0.946 278 F CB 1.218 40.205 39.000 -0.021 0.000 1.336 278 F HN -0.250 nan 8.300 nan 0.000 0.457 279 E N 2.165 122.256 120.200 -0.182 0.000 2.272 279 E HA 0.510 4.879 4.350 0.032 0.000 0.269 279 E C -1.465 174.995 176.600 -0.233 0.000 0.877 279 E CA -0.899 55.321 56.400 -0.301 0.000 0.755 279 E CB 2.967 32.604 29.700 -0.105 0.000 1.192 279 E HN 0.610 nan 8.360 nan 0.000 0.422 280 L N 2.361 123.394 121.223 -0.317 0.000 2.349 280 L HA 0.217 4.576 4.340 0.032 0.000 0.275 280 L C 0.799 177.661 176.870 -0.014 0.000 1.115 280 L CA -0.345 54.395 54.840 -0.168 0.000 0.820 280 L CB 0.778 42.757 42.059 -0.135 0.000 1.135 280 L HN 0.597 nan 8.230 nan 0.000 0.445 281 S N 0.889 116.643 115.700 0.091 0.000 2.608 281 S HA 0.020 4.509 4.470 0.032 0.000 0.261 281 S C 1.235 175.858 174.600 0.038 0.000 1.314 281 S CA -0.077 58.165 58.200 0.069 0.000 0.992 281 S CB 1.425 64.681 63.200 0.092 0.000 0.935 281 S HN 0.664 nan 8.310 nan 0.000 0.564 282 S N -0.010 115.706 115.700 0.026 0.000 2.370 282 S HA -0.235 4.254 4.470 0.032 0.000 0.226 282 S C 1.976 176.588 174.600 0.020 0.000 1.033 282 S CA 1.842 60.053 58.200 0.018 0.000 1.011 282 S CB -0.791 62.415 63.200 0.011 0.000 0.852 282 S HN 0.827 nan 8.310 nan 0.000 0.457 283 Q N 0.124 119.938 119.800 0.022 0.000 2.084 283 Q HA -0.161 4.198 4.340 0.032 0.000 0.202 283 Q C 1.473 177.477 176.000 0.007 0.000 0.978 283 Q CA 1.879 57.691 55.803 0.014 0.000 0.844 283 Q CB -0.248 28.502 28.738 0.020 0.000 0.898 283 Q HN 0.512 nan 8.270 nan 0.000 0.426 284 D N 0.031 120.450 120.400 0.033 0.000 2.104 284 D HA -0.190 4.469 4.640 0.032 0.000 0.194 284 D C 1.941 178.221 176.300 -0.034 0.000 0.994 284 D CA 1.227 55.240 54.000 0.022 0.000 0.830 284 D CB -0.112 40.742 40.800 0.089 0.000 0.959 284 D HN 0.330 nan 8.370 nan 0.000 0.452 285 M N 0.442 120.053 119.600 0.019 0.000 2.086 285 M HA -0.101 4.398 4.480 0.032 0.000 0.261 285 M C 2.276 178.604 176.300 0.048 0.000 1.067 285 M CA 1.227 56.581 55.300 0.090 0.000 1.116 285 M CB -1.395 31.273 32.600 0.113 0.000 1.348 285 M HN -0.041 nan 8.290 nan 0.000 0.407 286 T N 0.515 115.070 114.554 0.003 0.000 2.788 286 T HA -0.104 4.265 4.350 0.032 0.000 0.268 286 T C 1.829 176.459 174.700 -0.116 0.000 1.044 286 T CA 1.880 63.965 62.100 -0.024 0.000 1.139 286 T CB -0.323 68.538 68.868 -0.013 0.000 0.867 286 T HN 0.416 nan 8.240 nan 0.000 0.454 287 T N 2.448 116.904 114.554 -0.164 0.000 2.708 287 T HA 0.024 4.393 4.350 0.032 0.000 0.266 287 T C 1.983 176.246 174.700 -0.729 0.000 1.037 287 T CA 0.912 62.823 62.100 -0.315 0.000 1.146 287 T CB -0.474 68.287 68.868 -0.178 0.000 0.865 287 T HN 0.244 nan 8.240 nan 0.000 0.435 288 L N 0.379 121.235 121.223 -0.611 0.000 2.046 288 L HA -0.046 4.312 4.340 0.032 0.000 0.208 288 L C 2.457 178.986 176.870 -0.568 0.000 1.077 288 L CA 1.058 55.397 54.840 -0.834 0.000 0.747 288 L CB -0.585 40.827 42.059 -1.079 0.000 0.896 288 L HN 0.246 nan 8.230 nan 0.000 0.432 289 L N -0.423 120.680 121.223 -0.200 0.000 2.127 289 L HA -0.204 4.155 4.340 0.032 0.000 0.211 289 L C 2.752 179.603 176.870 -0.032 0.000 1.089 289 L CA 1.426 56.293 54.840 0.046 0.000 0.757 289 L CB -0.569 41.554 42.059 0.106 0.000 0.899 289 L HN 0.409 nan 8.230 nan 0.000 0.434 290 S N -1.267 114.322 115.700 -0.187 0.000 2.507 290 S HA -0.155 4.334 4.470 0.032 0.000 0.235 290 S C 1.582 176.241 174.600 0.098 0.000 0.988 290 S CA 0.492 58.648 58.200 -0.074 0.000 0.944 290 S CB -0.451 62.685 63.200 -0.107 0.000 0.762 290 S HN 0.394 nan 8.310 nan 0.000 0.526 291 Y N 2.007 122.370 120.300 0.106 0.000 2.529 291 Y HA 0.371 4.940 4.550 0.031 0.000 0.290 291 Y C 0.965 177.017 175.900 0.253 0.000 1.177 291 Y CA -1.617 56.589 58.100 0.177 0.000 1.305 291 Y CB -1.634 36.957 38.460 0.219 0.000 1.047 291 Y HN 0.335 nan 8.280 nan 0.000 0.522 292 N N 1.389 120.281 118.700 0.321 0.000 2.356 292 N HA -0.072 4.687 4.740 0.032 0.000 0.252 292 N C 0.853 176.502 175.510 0.232 0.000 1.241 292 N CA 0.451 53.673 53.050 0.286 0.000 0.861 292 N CB 0.526 39.124 38.487 0.185 0.000 1.075 292 N HN -0.055 nan 8.380 nan 0.000 0.461 293 R N 1.878 122.526 120.500 0.247 0.000 2.541 293 R HA 0.196 4.554 4.340 0.032 0.000 0.332 293 R C -0.420 175.998 176.300 0.198 0.000 0.951 293 R CA -0.265 55.935 56.100 0.168 0.000 1.136 293 R CB -0.683 29.654 30.300 0.062 0.000 1.449 293 R HN 0.706 nan 8.270 nan 0.000 0.531 294 N N 0.398 119.221 118.700 0.205 0.000 2.727 294 N HA -0.229 4.530 4.740 0.032 0.000 0.249 294 N C -0.839 174.803 175.510 0.221 0.000 1.048 294 N CA 0.831 53.976 53.050 0.158 0.000 0.714 294 N CB -1.380 37.169 38.487 0.103 0.000 0.959 294 N HN 0.324 nan 8.380 nan 0.000 0.544 295 W N 1.639 123.025 121.300 0.145 0.000 2.316 295 W HA 0.373 5.053 4.660 0.034 0.000 0.308 295 W C 0.116 176.779 176.519 0.241 0.000 1.106 295 W CA -0.680 56.773 57.345 0.179 0.000 1.262 295 W CB 0.570 30.144 29.460 0.191 0.000 1.233 295 W HN -0.045 nan 8.180 nan 0.000 0.447 296 R N 5.133 125.346 120.500 -0.479 0.000 2.295 296 R HA 0.240 4.599 4.340 0.032 0.000 0.324 296 R C 0.737 176.618 176.300 -0.699 0.000 0.968 296 R CA -0.532 55.282 56.100 -0.478 0.000 0.837 296 R CB 1.779 31.889 30.300 -0.316 0.000 1.133 296 R HN 0.519 nan 8.270 nan 0.000 0.450 297 V N 1.618 121.218 119.914 -0.523 0.000 2.407 297 V HA -0.205 3.934 4.120 0.032 0.000 0.248 297 V C 0.846 177.186 176.094 0.409 0.000 1.055 297 V CA 1.365 63.623 62.300 -0.069 0.000 1.049 297 V CB 0.053 32.001 31.823 0.208 0.000 0.662 297 V HN 0.749 nan 8.190 nan 0.000 0.455 298 C N 1.196 120.688 119.300 0.320 0.000 2.409 298 C HA 0.810 5.288 4.460 0.032 0.000 0.297 298 C C 0.151 175.408 174.990 0.446 0.000 1.083 298 C CA -0.261 59.093 59.018 0.559 0.000 1.515 298 C CB -1.171 27.054 27.740 0.809 0.000 1.869 298 C HN 0.521 nan 8.230 nan 0.000 0.413 299 A N 4.416 127.349 122.820 0.187 0.000 2.609 299 A HA 0.911 5.250 4.320 0.032 0.000 0.291 299 A C -1.957 175.575 177.584 -0.088 0.000 1.096 299 A CA -0.497 51.677 52.037 0.228 0.000 0.684 299 A CB 1.468 20.595 19.000 0.212 0.000 1.282 299 A HN 0.938 nan 8.150 nan 0.000 0.412 300 L N 1.309 122.548 121.223 0.027 0.000 2.661 300 L HA 0.414 4.773 4.340 0.032 0.000 0.263 300 L C 0.206 176.970 176.870 -0.176 0.000 0.956 300 L CA -0.464 54.263 54.840 -0.188 0.000 0.918 300 L CB 1.635 43.553 42.059 -0.235 0.000 1.280 300 L HN 0.822 nan 8.230 nan 0.000 0.416 301 L N 3.092 124.194 121.223 -0.202 0.000 2.042 301 L HA -0.123 4.236 4.340 0.032 0.000 0.210 301 L C 2.254 178.991 176.870 -0.222 0.000 1.076 301 L CA 2.540 57.260 54.840 -0.200 0.000 0.749 301 L CB -0.275 41.697 42.059 -0.145 0.000 0.893 301 L HN 0.912 nan 8.230 nan 0.000 0.432 302 S N -2.643 112.938 115.700 -0.198 0.000 2.440 302 S HA -0.191 4.298 4.470 0.032 0.000 0.238 302 S C 1.750 176.240 174.600 -0.184 0.000 1.010 302 S CA 1.140 59.235 58.200 -0.176 0.000 0.972 302 S CB -1.334 61.766 63.200 -0.167 0.000 0.774 302 S HN 0.545 nan 8.310 nan 0.000 0.501 303 C N 2.183 121.360 119.300 -0.205 0.000 2.906 303 C HA 0.287 4.766 4.460 0.032 0.000 0.274 303 C C 2.788 177.546 174.990 -0.385 0.000 1.257 303 C CA 0.168 59.092 59.018 -0.157 0.000 1.695 303 C CB -1.188 26.580 27.740 0.046 0.000 1.958 303 C HN 0.849 nan 8.230 nan 0.000 0.619 304 T N 0.000 114.144 114.554 -0.684 0.000 2.915 304 T HA -0.143 4.226 4.350 0.032 0.000 0.269 304 T C 1.841 176.301 174.700 -0.400 0.000 1.071 304 T CA 1.726 63.229 62.100 -0.995 0.000 1.132 304 T CB -0.569 67.883 68.868 -0.693 0.000 0.878 304 T HN 0.596 nan 8.240 nan 0.000 0.479 305 S N 0.743 116.309 115.700 -0.223 0.000 2.413 305 S HA -0.241 4.247 4.470 0.032 0.000 0.237 305 S C 1.041 175.618 174.600 -0.038 0.000 1.044 305 S CA 0.869 59.002 58.200 -0.112 0.000 1.024 305 S CB -1.145 61.988 63.200 -0.110 0.000 0.829 305 S HN 0.790 nan 8.310 nan 0.000 0.475 306 H N 2.107 121.139 119.070 -0.063 0.000 2.610 306 H HA 0.306 4.878 4.556 0.027 0.000 0.336 306 H C 1.259 176.604 175.328 0.028 0.000 1.087 306 H CA 0.171 56.221 56.048 0.004 0.000 1.405 306 H CB 1.134 30.939 29.762 0.071 0.000 1.460 306 H HN 0.251 nan 8.280 nan 0.000 0.538 307 K N 2.618 122.968 120.400 -0.084 0.000 2.127 307 K HA -0.155 4.184 4.320 0.032 0.000 0.208 307 K C 0.094 176.796 176.600 0.170 0.000 1.047 307 K CA 1.911 58.215 56.287 0.029 0.000 0.927 307 K CB 0.272 32.730 32.500 -0.071 0.000 0.716 307 K HN 0.581 nan 8.250 nan 0.000 0.450 308 D N -0.660 119.990 120.400 0.417 0.000 2.424 308 D HA -0.032 4.627 4.640 0.032 0.000 0.220 308 D C -0.562 175.760 176.300 0.037 0.000 1.150 308 D CA -0.222 53.869 54.000 0.152 0.000 0.831 308 D CB -0.097 40.747 40.800 0.074 0.000 0.981 308 D HN 0.192 nan 8.370 nan 0.000 0.500 309 Y N 3.300 123.603 120.300 0.005 0.000 2.717 309 Y HA -0.001 4.566 4.550 0.028 0.000 0.330 309 Y C -1.183 174.608 175.900 -0.181 0.000 1.217 309 Y CA -0.795 57.234 58.100 -0.117 0.000 1.506 309 Y CB 1.045 39.473 38.460 -0.053 0.000 1.268 309 Y HN -0.059 nan 8.280 nan 0.000 0.561 310 P HA 0.011 nan 4.420 nan 0.000 0.239 310 P C -0.781 176.292 177.300 -0.379 0.000 1.188 310 P CA 0.682 63.403 63.100 -0.632 0.000 0.794 310 P CB 0.364 31.587 31.700 -0.796 0.000 0.937 311 F N 0.073 119.892 119.950 -0.219 0.000 2.523 311 F HA 0.407 4.957 4.527 0.038 0.000 0.329 311 F C 1.323 177.236 175.800 0.187 0.000 1.061 311 F CA -1.391 56.615 58.000 0.011 0.000 0.967 311 F CB 0.424 39.438 39.000 0.023 0.000 1.218 311 F HN -0.112 nan 8.300 nan 0.000 0.480 312 H N -2.860 116.417 119.070 0.346 0.000 2.946 312 H HA 1.071 5.646 4.556 0.032 0.000 0.365 312 H C -0.722 174.714 175.328 0.180 0.000 1.197 312 H CA -0.685 55.503 56.048 0.233 0.000 1.131 312 H CB 1.031 30.885 29.762 0.152 0.000 1.849 312 H HN 1.150 nan 8.280 nan 0.000 0.555 313 E N 0.000 120.280 120.200 0.133 0.000 2.725 313 E HA 0.000 4.369 4.350 0.032 0.000 0.291 313 E CA 0.000 nan 56.400 nan 0.000 0.976 313 E CB 0.000 nan 29.700 nan 0.000 0.812 313 E HN 0.000 nan 8.360 nan 0.000 0.440