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 1z3n_1_A DATA FIRST_RESID 0 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPTGFKPGK 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 PFHEEF 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 0.000 176.324 176.300 0.041 0.000 1.140 0 M CA 0.000 55.308 55.300 0.013 0.000 0.988 0 M CB 0.000 32.603 32.600 0.004 0.000 1.302 1 A N 2.720 125.548 122.820 0.014 0.000 2.498 1 A HA 0.465 4.802 4.320 0.028 0.000 0.239 1 A C 0.983 178.584 177.584 0.027 0.000 1.068 1 A CA 0.419 52.457 52.037 0.001 0.000 0.766 1 A CB 0.076 19.069 19.000 -0.012 0.000 1.003 1 A HN 1.376 nan 8.150 nan 0.000 0.497 2 S N 1.706 117.393 115.700 -0.021 0.000 2.558 2 S HA 0.146 4.633 4.470 0.028 0.000 0.217 2 S C 0.722 175.328 174.600 0.009 0.000 0.975 2 S CA 0.067 58.258 58.200 -0.016 0.000 0.912 2 S CB -0.033 63.046 63.200 -0.201 0.000 0.776 2 S HN 0.719 nan 8.310 nan 0.000 0.526 3 R N -0.304 120.188 120.500 -0.013 0.000 2.867 3 R HA 0.700 5.057 4.340 0.028 0.000 0.268 3 R C -1.523 174.751 176.300 -0.043 0.000 1.014 3 R CA -0.826 55.252 56.100 -0.037 0.000 0.946 3 R CB 1.705 31.977 30.300 -0.046 0.000 1.208 3 R HN 0.264 nan 8.270 nan 0.000 0.477 4 I N 1.510 122.036 120.570 -0.073 0.000 2.545 4 I HA 0.282 4.469 4.170 0.028 0.000 0.292 4 I C -1.208 174.867 176.117 -0.069 0.000 1.040 4 I CA -1.271 59.990 61.300 -0.065 0.000 1.068 4 I CB 1.827 39.787 38.000 -0.068 0.000 1.251 4 I HN 0.416 nan 8.210 nan 0.000 0.424 5 L N 7.884 129.081 121.223 -0.043 0.000 2.360 5 L HA 0.407 4.764 4.340 0.028 0.000 0.276 5 L C -0.860 175.996 176.870 -0.023 0.000 1.121 5 L CA 0.354 55.178 54.840 -0.027 0.000 0.845 5 L CB 0.584 42.632 42.059 -0.017 0.000 1.143 5 L HN 0.504 nan 8.230 nan 0.000 0.452 6 L N 4.256 125.475 121.223 -0.007 0.000 2.431 6 L HA 0.351 4.708 4.340 0.028 0.000 0.260 6 L C 1.314 178.196 176.870 0.021 0.000 1.098 6 L CA -0.386 54.461 54.840 0.011 0.000 0.800 6 L CB 0.778 42.864 42.059 0.044 0.000 1.210 6 L HN 0.772 nan 8.230 nan 0.000 0.465 7 N N -0.137 118.580 118.700 0.029 0.000 2.515 7 N HA -0.116 4.641 4.740 0.028 0.000 0.191 7 N C 0.410 175.948 175.510 0.047 0.000 1.182 7 N CA 0.181 53.252 53.050 0.035 0.000 0.879 7 N CB -0.153 38.355 38.487 0.035 0.000 0.984 7 N HN 0.647 nan 8.380 nan 0.000 0.453 8 N N -0.106 118.618 118.700 0.041 0.000 2.203 8 N HA 0.102 4.859 4.740 0.028 0.000 0.207 8 N C 1.108 176.629 175.510 0.019 0.000 1.130 8 N CA 0.479 53.545 53.050 0.026 0.000 0.861 8 N CB 0.279 38.765 38.487 -0.001 0.000 1.005 8 N HN 0.306 nan 8.380 nan 0.000 0.507 9 G N -0.625 108.189 108.800 0.023 0.000 2.179 9 G HA2 -0.211 3.766 3.960 0.028 0.000 0.260 9 G HA3 -0.211 3.766 3.960 0.028 0.000 0.260 9 G C 0.276 175.191 174.900 0.025 0.000 0.977 9 G CA 0.260 45.371 45.100 0.017 0.000 0.641 9 G HN 0.826 nan 8.290 nan 0.000 0.533 10 A N -0.035 122.813 122.820 0.047 0.000 2.304 10 A HA 0.694 5.031 4.320 0.028 0.000 0.271 10 A C 0.431 178.057 177.584 0.070 0.000 1.091 10 A CA -0.018 52.069 52.037 0.084 0.000 0.812 10 A CB 0.551 19.644 19.000 0.154 0.000 1.056 10 A HN 0.322 nan 8.150 nan 0.000 0.489 11 K N 1.211 121.653 120.400 0.069 0.000 2.235 11 K HA 0.418 4.755 4.320 0.028 0.000 0.266 11 K C -0.914 175.625 176.600 -0.101 0.000 0.980 11 K CA -0.086 56.197 56.287 -0.007 0.000 0.849 11 K CB 1.743 34.243 32.500 0.000 0.000 1.098 11 K HN 0.782 nan 8.250 nan 0.000 0.445 12 M N 4.885 124.299 119.600 -0.310 0.000 2.149 12 M HA 0.318 4.815 4.480 0.028 0.000 0.342 12 M C -2.527 173.512 176.300 -0.434 0.000 1.068 12 M CA -2.019 52.803 55.300 -0.798 0.000 0.991 12 M CB 1.524 33.582 32.600 -0.904 0.000 1.596 12 M HN 0.176 nan 8.290 nan 0.000 0.439 13 P HA 0.011 nan 4.420 nan 0.000 0.265 13 P C 0.495 177.836 177.300 0.069 0.000 1.193 13 P CA 0.138 63.223 63.100 -0.024 0.000 0.765 13 P CB 0.163 31.939 31.700 0.127 0.000 0.823 14 I N 0.775 121.395 120.570 0.083 0.000 2.928 14 I HA 0.072 4.259 4.170 0.028 0.000 0.266 14 I C 0.215 176.398 176.117 0.110 0.000 1.234 14 I CA 1.142 62.489 61.300 0.079 0.000 1.483 14 I CB 0.004 38.028 38.000 0.041 0.000 1.097 14 I HN 0.140 nan 8.210 nan 0.000 0.455 15 L N 2.558 123.879 121.223 0.162 0.000 2.333 15 L HA 0.762 5.119 4.340 0.028 0.000 0.280 15 L C -0.059 176.905 176.870 0.157 0.000 1.004 15 L CA -0.012 54.896 54.840 0.113 0.000 0.820 15 L CB 1.279 43.370 42.059 0.052 0.000 1.247 15 L HN 0.261 nan 8.230 nan 0.000 0.416 16 G N 3.504 112.304 108.800 0.001 0.000 2.730 16 G HA2 0.539 4.516 3.960 0.028 0.000 0.289 16 G HA3 0.539 4.516 3.960 0.028 0.000 0.289 16 G C -1.941 173.038 174.900 0.132 0.000 1.341 16 G CA -0.598 44.414 45.100 -0.146 0.000 0.932 16 G HN 0.418 nan 8.290 nan 0.000 0.481 17 L N 1.242 122.533 121.223 0.113 0.000 2.272 17 L HA 0.724 5.081 4.340 0.028 0.000 0.289 17 L C 0.780 177.665 176.870 0.025 0.000 1.032 17 L CA -0.284 54.572 54.840 0.027 0.000 0.810 17 L CB 0.975 42.924 42.059 -0.183 0.000 1.205 17 L HN 0.665 nan 8.230 nan 0.000 0.422 18 G N 1.865 110.696 108.800 0.052 0.000 2.476 18 G HA2 0.426 4.403 3.960 0.028 0.000 0.269 18 G HA3 0.426 4.403 3.960 0.028 0.000 0.269 18 G C 0.394 175.332 174.900 0.063 0.000 1.195 18 G CA 0.305 45.458 45.100 0.088 0.000 0.843 18 G HN 0.804 nan 8.290 nan 0.000 0.545 19 T N -2.875 111.741 114.554 0.105 0.000 3.087 19 T HA 0.060 4.427 4.350 0.028 0.000 0.283 19 T C 0.080 174.758 174.700 -0.037 0.000 0.956 19 T CA -0.517 61.630 62.100 0.078 0.000 0.894 19 T CB -0.091 68.879 68.868 0.171 0.000 1.160 19 T HN 0.442 nan 8.240 nan 0.000 0.532 20 W N 3.827 124.803 121.300 -0.541 0.000 2.308 20 W HA 0.447 5.126 4.660 0.032 0.000 0.324 20 W C 0.533 176.817 176.519 -0.392 0.000 1.387 20 W CA -0.419 56.361 57.345 -0.941 0.000 1.250 20 W CB 0.067 28.885 29.460 -1.071 0.000 1.257 20 W HN 0.431 nan 8.180 nan 0.000 0.554 21 K N 2.085 122.213 120.400 -0.453 0.000 3.553 21 K HA -0.181 4.156 4.320 0.028 0.000 0.303 21 K C 0.228 176.687 176.600 -0.236 0.000 1.327 21 K CA 1.019 57.031 56.287 -0.460 0.000 0.983 21 K CB -1.851 30.201 32.500 -0.747 0.000 1.275 21 K HN 0.360 nan 8.250 nan 0.000 0.453 22 S N 2.449 118.062 115.700 -0.144 0.000 2.455 22 S HA 0.225 4.711 4.470 0.028 0.000 0.278 22 S C -2.163 172.413 174.600 -0.041 0.000 1.216 22 S CA -0.870 57.280 58.200 -0.082 0.000 1.055 22 S CB 0.655 63.829 63.200 -0.044 0.000 0.939 22 S HN -0.003 nan 8.310 nan 0.000 0.494 23 P HA 0.166 nan 4.420 nan 0.000 0.271 23 P C -1.973 175.325 177.300 -0.003 0.000 1.218 23 P CA -1.363 61.724 63.100 -0.022 0.000 0.780 23 P CB 0.135 31.817 31.700 -0.031 0.000 0.901 24 P HA -0.108 nan 4.420 nan 0.000 0.218 24 P C 1.242 178.547 177.300 0.009 0.000 1.148 24 P CA 1.710 64.822 63.100 0.020 0.000 0.822 24 P CB -0.227 31.489 31.700 0.028 0.000 0.784 25 G N -1.244 107.557 108.800 0.002 0.000 3.181 25 G HA2 -0.074 3.903 3.960 0.028 0.000 0.219 25 G HA3 -0.074 3.903 3.960 0.028 0.000 0.219 25 G C 1.109 176.004 174.900 -0.009 0.000 1.182 25 G CA 0.123 45.222 45.100 -0.002 0.000 0.791 25 G HN 0.301 nan 8.290 nan 0.000 0.537 26 Q N -1.231 118.562 119.800 -0.012 0.000 2.342 26 Q HA 0.189 4.546 4.340 0.028 0.000 0.261 26 Q C 2.157 178.145 176.000 -0.020 0.000 0.841 26 Q CA -0.116 55.675 55.803 -0.020 0.000 0.969 26 Q CB 0.588 29.309 28.738 -0.028 0.000 1.136 26 Q HN 0.225 nan 8.270 nan 0.000 0.528 27 V N 0.821 120.727 119.914 -0.013 0.000 2.626 27 V HA -0.203 3.934 4.120 0.028 0.000 0.252 27 V C 1.769 177.855 176.094 -0.013 0.000 1.067 27 V CA 2.219 64.511 62.300 -0.012 0.000 1.081 27 V CB -0.162 31.665 31.823 0.007 0.000 0.686 27 V HN 0.414 nan 8.190 nan 0.000 0.468 28 T N -0.127 114.423 114.554 -0.007 0.000 2.708 28 T HA -0.230 4.137 4.350 0.028 0.000 0.266 28 T C 1.780 176.469 174.700 -0.019 0.000 1.037 28 T CA 1.939 64.034 62.100 -0.009 0.000 1.146 28 T CB -0.264 68.601 68.868 -0.004 0.000 0.865 28 T HN 0.708 nan 8.240 nan 0.000 0.435 29 E N 0.997 121.185 120.200 -0.020 0.000 2.110 29 E HA -0.145 4.222 4.350 0.028 0.000 0.193 29 E C 2.395 178.971 176.600 -0.039 0.000 0.988 29 E CA 1.041 57.426 56.400 -0.026 0.000 0.804 29 E CB -0.216 29.471 29.700 -0.022 0.000 0.745 29 E HN 0.465 nan 8.360 nan 0.000 0.458 30 A N 0.642 123.434 122.820 -0.047 0.000 1.883 30 A HA -0.149 4.188 4.320 0.028 0.000 0.217 30 A C 2.414 179.938 177.584 -0.100 0.000 1.186 30 A CA 1.615 53.609 52.037 -0.073 0.000 0.624 30 A CB -0.706 18.250 19.000 -0.072 0.000 0.822 30 A HN 0.234 nan 8.150 nan 0.000 0.444 31 V N -0.027 119.842 119.914 -0.075 0.000 2.427 31 V HA -0.245 3.892 4.120 0.028 0.000 0.248 31 V C 2.431 178.486 176.094 -0.065 0.000 1.051 31 V CA 2.274 64.528 62.300 -0.077 0.000 1.048 31 V CB -0.664 31.137 31.823 -0.036 0.000 0.666 31 V HN 0.536 nan 8.190 nan 0.000 0.456 32 K N -0.209 120.164 120.400 -0.045 0.000 2.026 32 K HA -0.140 4.197 4.320 0.028 0.000 0.208 32 K C 2.086 178.661 176.600 -0.042 0.000 1.048 32 K CA 1.476 57.742 56.287 -0.034 0.000 0.929 32 K CB -0.425 32.060 32.500 -0.024 0.000 0.713 32 K HN 0.313 nan 8.250 nan 0.000 0.439 33 V N 1.365 121.248 119.914 -0.052 0.000 2.343 33 V HA -0.270 3.867 4.120 0.028 0.000 0.247 33 V C 2.343 178.395 176.094 -0.069 0.000 1.051 33 V CA 2.027 64.297 62.300 -0.050 0.000 1.036 33 V CB -0.703 31.093 31.823 -0.045 0.000 0.654 33 V HN 0.377 nan 8.190 nan 0.000 0.451 34 A N 0.002 122.738 122.820 -0.140 0.000 1.883 34 A HA -0.213 4.124 4.320 0.028 0.000 0.217 34 A C 2.186 179.745 177.584 -0.041 0.000 1.186 34 A CA 2.130 54.028 52.037 -0.231 0.000 0.624 34 A CB -0.587 18.079 19.000 -0.556 0.000 0.822 34 A HN 0.507 nan 8.150 nan 0.000 0.444 35 I N -0.154 120.393 120.570 -0.038 0.000 2.226 35 I HA -0.243 3.944 4.170 0.028 0.000 0.245 35 I C 1.792 177.893 176.117 -0.027 0.000 1.100 35 I CA 1.479 62.777 61.300 -0.003 0.000 1.374 35 I CB -0.464 37.536 38.000 0.001 0.000 1.057 35 I HN 0.249 nan 8.210 nan 0.000 0.413 36 D N 0.359 120.740 120.400 -0.031 0.000 2.178 36 D HA -0.137 4.519 4.640 0.028 0.000 0.201 36 D C 2.095 178.363 176.300 -0.052 0.000 0.980 36 D CA 1.569 55.550 54.000 -0.031 0.000 0.842 36 D CB -0.151 40.636 40.800 -0.022 0.000 0.948 36 D HN 0.377 nan 8.370 nan 0.000 0.472 37 V N -3.725 116.144 119.914 -0.075 0.000 3.649 37 V HA 0.519 4.656 4.120 0.028 0.000 0.275 37 V C 1.365 177.218 176.094 -0.401 0.000 1.281 37 V CA 0.923 63.145 62.300 -0.130 0.000 1.143 37 V CB 0.386 32.183 31.823 -0.042 0.000 0.892 37 V HN 0.227 nan 8.190 nan 0.000 0.441 38 G N -1.382 107.170 108.800 -0.414 0.000 2.318 38 G HA2 -0.176 3.800 3.960 0.028 0.000 0.172 38 G HA3 -0.176 3.800 3.960 0.028 0.000 0.172 38 G C -0.260 174.329 174.900 -0.518 0.000 1.002 38 G CA -0.147 44.622 45.100 -0.551 0.000 0.697 38 G HN 0.476 nan 8.290 nan 0.000 0.483 39 Y N 1.065 121.038 120.300 -0.545 0.000 2.497 39 Y HA 0.530 5.097 4.550 0.028 0.000 0.334 39 Y C 1.760 177.676 175.900 0.026 0.000 1.199 39 Y CA 0.180 58.219 58.100 -0.102 0.000 1.425 39 Y CB 0.648 39.091 38.460 -0.028 0.000 1.291 39 Y HN -0.003 nan 8.280 nan 0.000 0.562 40 R N 0.702 121.383 120.500 0.301 0.000 2.531 40 R HA 0.071 4.428 4.340 0.028 0.000 0.316 40 R C -0.665 175.843 176.300 0.346 0.000 0.955 40 R CA -0.059 56.192 56.100 0.252 0.000 1.120 40 R CB 0.160 30.577 30.300 0.196 0.000 1.361 40 R HN 0.785 nan 8.270 nan 0.000 0.534 41 H N 0.134 119.367 119.070 0.271 0.000 2.609 41 H HA 0.537 5.110 4.556 0.028 0.000 0.344 41 H C -1.021 174.464 175.328 0.262 0.000 1.040 41 H CA -0.572 55.649 56.048 0.288 0.000 1.216 41 H CB 1.213 31.116 29.762 0.235 0.000 1.529 41 H HN -0.126 nan 8.280 nan 0.000 0.519 42 I N 4.232 125.072 120.570 0.451 0.000 2.498 42 I HA 0.122 4.309 4.170 0.028 0.000 0.290 42 I C -0.867 175.430 176.117 0.300 0.000 1.032 42 I CA -0.712 60.734 61.300 0.244 0.000 1.073 42 I CB 2.096 40.189 38.000 0.154 0.000 1.251 42 I HN 0.629 nan 8.210 nan 0.000 0.426 43 D N 5.346 125.869 120.400 0.205 0.000 2.280 43 D HA 0.532 5.189 4.640 0.028 0.000 0.236 43 D C -0.992 175.451 176.300 0.238 0.000 1.082 43 D CA 0.025 54.167 54.000 0.236 0.000 0.834 43 D CB 0.927 41.851 40.800 0.208 0.000 1.100 43 D HN 0.487 nan 8.370 nan 0.000 0.486 44 C N 2.812 122.222 119.300 0.183 0.000 2.822 44 C HA 1.047 5.524 4.460 0.028 0.000 0.341 44 C C -0.361 174.573 174.990 -0.093 0.000 1.301 44 C CA -0.521 58.586 59.018 0.149 0.000 1.706 44 C CB 1.035 28.835 27.740 0.100 0.000 2.178 44 C HN 0.804 nan 8.230 nan 0.000 0.481 45 A N -0.788 121.847 122.820 -0.309 0.000 2.594 45 A HA 0.573 4.910 4.320 0.028 0.000 0.296 45 A C -0.081 177.332 177.584 -0.285 0.000 1.061 45 A CA -0.250 51.486 52.037 -0.501 0.000 0.689 45 A CB 0.180 18.494 19.000 -1.143 0.000 1.280 45 A HN 1.063 nan 8.150 nan 0.000 0.406 46 H N 1.258 120.221 119.070 -0.178 0.000 2.387 46 H HA -0.106 4.467 4.556 0.029 0.000 0.299 46 H C 1.583 176.769 175.328 -0.237 0.000 1.099 46 H CA 3.066 59.046 56.048 -0.114 0.000 1.315 46 H CB 0.307 30.046 29.762 -0.039 0.000 1.380 46 H HN 0.450 nan 8.280 nan 0.000 0.513 47 V N 0.215 119.796 119.914 -0.555 0.000 2.913 47 V HA -0.201 3.936 4.120 0.028 0.000 0.260 47 V C 1.168 177.092 176.094 -0.283 0.000 1.098 47 V CA 1.260 62.980 62.300 -0.968 0.000 1.121 47 V CB -0.787 30.131 31.823 -1.508 0.000 0.714 47 V HN 0.515 nan 8.190 nan 0.000 0.487 48 Y N 0.163 120.390 120.300 -0.123 0.000 2.561 48 Y HA 0.127 4.695 4.550 0.030 0.000 0.291 48 Y C 1.757 177.688 175.900 0.051 0.000 1.141 48 Y CA -0.238 57.902 58.100 0.067 0.000 1.303 48 Y CB -0.892 37.660 38.460 0.152 0.000 1.015 48 Y HN 0.460 nan 8.280 nan 0.000 0.547 49 Q N 0.267 120.129 119.800 0.102 0.000 2.494 49 Q HA -0.256 4.101 4.340 0.028 0.000 0.266 49 Q C -0.162 175.896 176.000 0.098 0.000 1.053 49 Q CA 0.802 56.653 55.803 0.079 0.000 1.029 49 Q CB -1.907 26.908 28.738 0.128 0.000 1.423 49 Q HN 0.695 nan 8.270 nan 0.000 0.516 50 N N -2.213 116.558 118.700 0.118 0.000 2.167 50 N HA 0.089 4.846 4.740 0.028 0.000 0.234 50 N C 0.475 176.042 175.510 0.096 0.000 1.312 50 N CA -0.073 53.040 53.050 0.104 0.000 0.861 50 N CB 0.286 38.840 38.487 0.112 0.000 1.217 50 N HN 0.183 nan 8.380 nan 0.000 0.504 51 E N 0.507 120.764 120.200 0.095 0.000 2.153 51 E HA -0.163 4.204 4.350 0.028 0.000 0.194 51 E C 1.005 177.641 176.600 0.060 0.000 0.988 51 E CA 0.876 57.325 56.400 0.082 0.000 0.811 51 E CB -0.048 29.706 29.700 0.089 0.000 0.746 51 E HN 0.364 nan 8.360 nan 0.000 0.466 52 N N 1.219 119.954 118.700 0.059 0.000 2.104 52 N HA -0.198 4.559 4.740 0.028 0.000 0.190 52 N C 1.453 176.982 175.510 0.031 0.000 1.024 52 N CA 1.482 54.557 53.050 0.041 0.000 0.853 52 N CB 0.086 38.599 38.487 0.043 0.000 1.008 52 N HN 0.061 nan 8.380 nan 0.000 0.424 53 E N -0.733 119.489 120.200 0.036 0.000 2.107 53 E HA -0.022 4.345 4.350 0.028 0.000 0.191 53 E C 2.049 178.663 176.600 0.024 0.000 0.982 53 E CA 0.553 56.969 56.400 0.027 0.000 0.809 53 E CB -0.140 29.576 29.700 0.028 0.000 0.756 53 E HN 0.115 nan 8.360 nan 0.000 0.459 54 V N 0.634 120.569 119.914 0.035 0.000 2.332 54 V HA -0.229 3.908 4.120 0.028 0.000 0.248 54 V C 2.264 178.367 176.094 0.016 0.000 1.055 54 V CA 2.068 64.386 62.300 0.031 0.000 1.038 54 V CB -1.102 30.752 31.823 0.052 0.000 0.651 54 V HN 0.452 nan 8.190 nan 0.000 0.450 55 G N -0.303 108.505 108.800 0.014 0.000 2.422 55 G HA2 -0.208 3.769 3.960 0.028 0.000 0.218 55 G HA3 -0.208 3.769 3.960 0.028 0.000 0.218 55 G C 1.672 176.569 174.900 -0.004 0.000 1.146 55 G CA 1.185 46.284 45.100 -0.001 0.000 0.769 55 G HN 0.385 nan 8.290 nan 0.000 0.547 56 V N 1.552 121.467 119.914 0.002 0.000 2.332 56 V HA -0.187 3.950 4.120 0.028 0.000 0.248 56 V C 3.321 179.413 176.094 -0.004 0.000 1.055 56 V CA 2.121 64.420 62.300 -0.001 0.000 1.038 56 V CB -0.897 30.927 31.823 0.003 0.000 0.651 56 V HN 0.493 nan 8.190 nan 0.000 0.450 57 A N -0.110 122.708 122.820 -0.003 0.000 1.877 57 A HA -0.169 4.168 4.320 0.028 0.000 0.216 57 A C 2.178 179.757 177.584 -0.008 0.000 1.186 57 A CA 1.956 53.989 52.037 -0.007 0.000 0.620 57 A CB -0.542 18.453 19.000 -0.009 0.000 0.822 57 A HN 0.503 nan 8.150 nan 0.000 0.443 58 I N -0.607 119.958 120.570 -0.007 0.000 2.163 58 I HA -0.289 3.898 4.170 0.028 0.000 0.243 58 I C 2.766 178.874 176.117 -0.015 0.000 1.085 58 I CA 1.282 62.575 61.300 -0.011 0.000 1.347 58 I CB -0.370 37.620 38.000 -0.018 0.000 1.044 58 I HN 0.328 nan 8.210 nan 0.000 0.408 59 Q N 0.672 120.462 119.800 -0.016 0.000 2.084 59 Q HA -0.223 4.134 4.340 0.028 0.000 0.202 59 Q C 2.084 178.077 176.000 -0.011 0.000 0.978 59 Q CA 1.609 57.402 55.803 -0.016 0.000 0.844 59 Q CB -0.268 28.461 28.738 -0.015 0.000 0.898 59 Q HN 0.595 nan 8.270 nan 0.000 0.426 60 E N 0.161 120.356 120.200 -0.009 0.000 2.051 60 E HA -0.151 4.216 4.350 0.028 0.000 0.192 60 E C 1.955 178.551 176.600 -0.006 0.000 0.991 60 E CA 0.730 57.126 56.400 -0.007 0.000 0.799 60 E CB 0.111 29.808 29.700 -0.006 0.000 0.748 60 E HN 0.106 nan 8.360 nan 0.000 0.449 61 K N 0.559 120.956 120.400 -0.006 0.000 2.217 61 K HA -0.051 4.285 4.320 0.028 0.000 0.202 61 K C 2.188 178.786 176.600 -0.003 0.000 1.051 61 K CA 0.562 56.846 56.287 -0.004 0.000 0.952 61 K CB -0.155 32.343 32.500 -0.003 0.000 0.736 61 K HN 0.195 nan 8.250 nan 0.000 0.453 62 L N 0.509 121.729 121.223 -0.005 0.000 2.005 62 L HA -0.159 4.198 4.340 0.028 0.000 0.207 62 L C 2.689 179.557 176.870 -0.003 0.000 1.072 62 L CA 1.403 56.241 54.840 -0.004 0.000 0.744 62 L CB -0.463 41.589 42.059 -0.011 0.000 0.895 62 L HN 0.129 nan 8.230 nan 0.000 0.433 63 R N 0.783 121.280 120.500 -0.005 0.000 2.096 63 R HA -0.185 4.172 4.340 0.028 0.000 0.235 63 R C 1.809 178.107 176.300 -0.002 0.000 1.127 63 R CA 1.678 57.776 56.100 -0.004 0.000 0.968 63 R CB -0.346 29.952 30.300 -0.005 0.000 0.861 63 R HN 0.356 nan 8.270 nan 0.000 0.440 64 E N 0.291 120.490 120.200 -0.002 0.000 2.427 64 E HA -0.079 4.287 4.350 0.028 0.000 0.196 64 E C -0.172 176.428 176.600 0.000 0.000 1.028 64 E CA 0.602 57.001 56.400 -0.001 0.000 0.864 64 E CB 0.257 29.956 29.700 -0.002 0.000 0.813 64 E HN 0.411 nan 8.360 nan 0.000 0.514 65 Q N -1.352 118.448 119.800 0.001 0.000 2.504 65 Q HA -0.180 4.177 4.340 0.028 0.000 0.274 65 Q C 0.871 176.873 176.000 0.003 0.000 1.103 65 Q CA 0.262 56.066 55.803 0.003 0.000 0.962 65 Q CB -2.154 26.586 28.738 0.003 0.000 1.322 65 Q HN 0.174 nan 8.270 nan 0.000 0.500 66 V N -1.102 118.814 119.914 0.003 0.000 2.453 66 V HA 0.003 4.140 4.120 0.028 0.000 0.247 66 V C 0.953 177.051 176.094 0.007 0.000 1.048 66 V CA 1.689 63.991 62.300 0.003 0.000 1.049 66 V CB 0.737 32.559 31.823 -0.000 0.000 0.672 66 V HN 0.359 nan 8.190 nan 0.000 0.457 67 V N -0.913 119.007 119.914 0.010 0.000 3.114 67 V HA 0.458 4.594 4.120 0.028 0.000 0.308 67 V C -1.093 175.010 176.094 0.016 0.000 1.168 67 V CA -1.033 61.277 62.300 0.016 0.000 1.015 67 V CB 2.614 34.450 31.823 0.023 0.000 1.050 67 V HN 0.268 nan 8.190 nan 0.000 0.433 68 K N 1.726 122.140 120.400 0.022 0.000 2.123 68 K HA 0.471 4.808 4.320 0.028 0.000 0.248 68 K C 0.573 177.190 176.600 0.029 0.000 0.969 68 K CA -0.757 55.544 56.287 0.024 0.000 0.882 68 K CB 1.587 34.104 32.500 0.027 0.000 1.080 68 K HN 0.591 nan 8.250 nan 0.000 0.441 69 R N 1.747 122.263 120.500 0.027 0.000 2.105 69 R HA -0.171 4.186 4.340 0.028 0.000 0.239 69 R C 0.926 177.263 176.300 0.062 0.000 1.135 69 R CA 1.939 58.051 56.100 0.020 0.000 0.967 69 R CB -0.156 30.153 30.300 0.014 0.000 0.861 69 R HN 0.645 nan 8.270 nan 0.000 0.442 70 E N 0.154 120.407 120.200 0.088 0.000 2.338 70 E HA -0.135 4.232 4.350 0.028 0.000 0.197 70 E C 1.458 178.118 176.600 0.099 0.000 1.007 70 E CA 1.386 57.852 56.400 0.109 0.000 0.849 70 E CB 0.023 29.771 29.700 0.079 0.000 0.774 70 E HN 0.552 nan 8.360 nan 0.000 0.506 71 E N -0.115 120.133 120.200 0.081 0.000 2.371 71 E HA 0.042 4.409 4.350 0.028 0.000 0.194 71 E C 0.110 176.781 176.600 0.119 0.000 1.012 71 E CA 0.027 56.481 56.400 0.089 0.000 0.860 71 E CB 0.269 30.008 29.700 0.064 0.000 0.811 71 E HN 0.212 nan 8.360 nan 0.000 0.502 72 L N 0.589 121.876 121.223 0.106 0.000 2.379 72 L HA 0.329 4.686 4.340 0.028 0.000 0.269 72 L C -0.531 176.436 176.870 0.162 0.000 1.084 72 L CA -0.656 54.261 54.840 0.127 0.000 0.802 72 L CB 0.770 42.862 42.059 0.056 0.000 1.175 72 L HN -0.034 nan 8.230 nan 0.000 0.448 73 F N 3.685 123.670 119.950 0.059 0.000 2.513 73 F HA 0.474 5.018 4.527 0.028 0.000 0.358 73 F C -0.664 175.161 175.800 0.042 0.000 1.118 73 F CA -0.635 57.376 58.000 0.018 0.000 1.037 73 F CB 0.713 39.685 39.000 -0.047 0.000 1.276 73 F HN 0.069 nan 8.300 nan 0.000 0.446 74 I N 6.830 127.303 120.570 -0.162 0.000 2.354 74 I HA 0.419 4.606 4.170 0.028 0.000 0.292 74 I C -0.524 175.544 176.117 -0.081 0.000 0.989 74 I CA -0.938 60.339 61.300 -0.037 0.000 1.188 74 I CB 1.316 39.259 38.000 -0.095 0.000 1.342 74 I HN 0.134 nan 8.210 nan 0.000 0.457 75 V N 5.213 125.186 119.914 0.099 0.000 2.555 75 V HA 0.647 4.784 4.120 0.028 0.000 0.302 75 V C 0.161 176.316 176.094 0.103 0.000 1.038 75 V CA -0.318 62.052 62.300 0.116 0.000 0.887 75 V CB 1.887 33.857 31.823 0.245 0.000 0.991 75 V HN 0.908 nan 8.190 nan 0.000 0.434 76 S N 3.626 119.400 115.700 0.123 0.000 2.806 76 S HA 0.790 5.277 4.470 0.028 0.000 0.306 76 S C -1.477 173.148 174.600 0.042 0.000 1.167 76 S CA -0.810 57.456 58.200 0.110 0.000 0.847 76 S CB 2.051 65.346 63.200 0.158 0.000 1.216 76 S HN 0.724 nan 8.310 nan 0.000 0.532 77 K N 0.956 121.305 120.400 -0.085 0.000 2.523 77 K HA 0.440 4.777 4.320 0.028 0.000 0.257 77 K C -1.765 174.694 176.600 -0.236 0.000 0.932 77 K CA -0.766 55.301 56.287 -0.368 0.000 0.812 77 K CB 1.923 34.114 32.500 -0.515 0.000 1.326 77 K HN 0.428 nan 8.250 nan 0.000 0.433 78 L N 3.350 124.298 121.223 -0.459 0.000 2.315 78 L HA 0.241 4.598 4.340 0.028 0.000 0.283 78 L C -0.249 176.742 176.870 0.202 0.000 1.089 78 L CA -0.024 54.743 54.840 -0.121 0.000 0.833 78 L CB 0.229 42.128 42.059 -0.267 0.000 1.170 78 L HN 0.644 nan 8.230 nan 0.000 0.442 79 W N 5.709 127.102 121.300 0.156 0.000 2.093 79 W HA 0.081 4.764 4.660 0.039 0.000 0.352 79 W C 0.802 177.394 176.519 0.121 0.000 1.294 79 W CA -0.894 56.528 57.345 0.128 0.000 1.290 79 W CB 1.283 30.800 29.460 0.096 0.000 1.149 79 W HN 0.644 nan 8.180 nan 0.000 0.606 80 C N 1.214 119.506 119.300 -1.680 0.000 2.419 80 C HA -0.189 4.288 4.460 0.028 0.000 0.281 80 C C 2.481 176.902 174.990 -0.949 0.000 1.336 80 C CA 1.810 59.857 59.018 -1.618 0.000 1.770 80 C CB -1.736 24.324 27.740 -2.800 0.000 1.929 80 C HN 0.731 nan 8.230 nan 0.000 0.509 81 T N -3.463 110.784 114.554 -0.513 0.000 3.194 81 T HA 0.015 4.382 4.350 0.028 0.000 0.251 81 T C 0.485 174.957 174.700 -0.380 0.000 1.132 81 T CA 0.704 62.640 62.100 -0.273 0.000 1.028 81 T CB -0.527 68.282 68.868 -0.098 0.000 0.976 81 T HN 0.613 nan 8.240 nan 0.000 0.535 82 Y N -0.209 120.131 120.300 0.065 0.000 2.716 82 Y HA 0.413 4.979 4.550 0.028 0.000 0.260 82 Y C 1.646 177.645 175.900 0.165 0.000 1.141 82 Y CA -1.334 56.840 58.100 0.123 0.000 1.168 82 Y CB -0.289 38.253 38.460 0.137 0.000 1.189 82 Y HN 0.415 nan 8.280 nan 0.000 0.549 83 H N -0.527 118.564 119.070 0.036 0.000 2.495 83 H HA -0.015 4.550 4.556 0.015 0.000 0.287 83 H C 0.272 175.630 175.328 0.051 0.000 1.033 83 H CA 0.175 56.239 56.048 0.026 0.000 1.307 83 H CB 0.506 30.251 29.762 -0.028 0.000 1.401 83 H HN 0.281 nan 8.280 nan 0.000 0.555 84 E N 1.298 121.599 120.200 0.169 0.000 2.414 84 E HA -0.046 4.321 4.350 0.028 0.000 0.263 84 E C 1.126 177.786 176.600 0.099 0.000 1.000 84 E CA -0.037 56.430 56.400 0.112 0.000 0.914 84 E CB 0.706 30.458 29.700 0.087 0.000 0.948 84 E HN 0.106 nan 8.360 nan 0.000 0.444 85 K N 2.112 122.556 120.400 0.073 0.000 2.074 85 K HA -0.156 4.181 4.320 0.028 0.000 0.209 85 K C 1.717 178.349 176.600 0.054 0.000 1.048 85 K CA 1.521 57.840 56.287 0.054 0.000 0.926 85 K CB -0.256 32.270 32.500 0.042 0.000 0.713 85 K HN 0.698 nan 8.250 nan 0.000 0.444 86 G N 0.318 109.153 108.800 0.058 0.000 2.744 86 G HA2 -0.063 3.914 3.960 0.028 0.000 0.211 86 G HA3 -0.063 3.914 3.960 0.028 0.000 0.211 86 G C 1.306 176.252 174.900 0.076 0.000 1.143 86 G CA 0.005 45.138 45.100 0.055 0.000 0.788 86 G HN 0.143 nan 8.290 nan 0.000 0.534 87 L N -0.085 121.206 121.223 0.114 0.000 2.590 87 L HA 0.150 4.507 4.340 0.028 0.000 0.227 87 L C 2.468 179.435 176.870 0.163 0.000 1.099 87 L CA -0.145 54.803 54.840 0.181 0.000 0.872 87 L CB 0.310 42.538 42.059 0.282 0.000 1.088 87 L HN 0.015 nan 8.230 nan 0.000 0.479 88 V N 0.573 120.554 119.914 0.112 0.000 2.307 88 V HA -0.289 3.848 4.120 0.028 0.000 0.245 88 V C 2.567 178.679 176.094 0.030 0.000 1.045 88 V CA 1.902 64.255 62.300 0.089 0.000 1.024 88 V CB -0.374 31.486 31.823 0.061 0.000 0.651 88 V HN 0.424 nan 8.190 nan 0.000 0.449 89 K N 0.228 120.630 120.400 0.002 0.000 2.063 89 K HA -0.162 4.175 4.320 0.028 0.000 0.208 89 K C 2.124 178.681 176.600 -0.071 0.000 1.048 89 K CA 1.729 57.989 56.287 -0.045 0.000 0.928 89 K CB -0.609 31.869 32.500 -0.036 0.000 0.713 89 K HN 0.495 nan 8.250 nan 0.000 0.442 90 G N 0.136 108.910 108.800 -0.043 0.000 2.422 90 G HA2 -0.217 3.760 3.960 0.028 0.000 0.218 90 G HA3 -0.217 3.760 3.960 0.028 0.000 0.218 90 G C 1.524 176.328 174.900 -0.160 0.000 1.140 90 G CA 0.809 45.869 45.100 -0.066 0.000 0.775 90 G HN 0.435 nan 8.290 nan 0.000 0.545 91 A N -0.041 122.638 122.820 -0.235 0.000 1.902 91 A HA -0.103 4.234 4.320 0.028 0.000 0.217 91 A C 2.574 179.991 177.584 -0.278 0.000 1.181 91 A CA 1.751 53.509 52.037 -0.466 0.000 0.623 91 A CB -1.202 17.450 19.000 -0.580 0.000 0.818 91 A HN 0.486 nan 8.150 nan 0.000 0.443 92 C N -0.426 118.750 119.300 -0.207 0.000 2.432 92 C HA -0.140 4.337 4.460 0.028 0.000 0.277 92 C C 2.804 177.614 174.990 -0.299 0.000 1.249 92 C CA 1.615 60.396 59.018 -0.395 0.000 1.725 92 C CB -1.406 26.023 27.740 -0.518 0.000 2.028 92 C HN 0.675 nan 8.230 nan 0.000 0.477 93 Q N 0.152 119.826 119.800 -0.210 0.000 2.167 93 Q HA -0.196 4.161 4.340 0.028 0.000 0.202 93 Q C 2.171 178.091 176.000 -0.134 0.000 0.970 93 Q CA 1.551 57.262 55.803 -0.154 0.000 0.855 93 Q CB -0.253 28.420 28.738 -0.109 0.000 0.911 93 Q HN 0.575 nan 8.270 nan 0.000 0.438 94 K N 0.820 121.128 120.400 -0.153 0.000 2.026 94 K HA -0.105 4.232 4.320 0.028 0.000 0.208 94 K C 1.955 178.500 176.600 -0.091 0.000 1.048 94 K CA 1.866 58.081 56.287 -0.120 0.000 0.929 94 K CB -0.649 31.741 32.500 -0.183 0.000 0.713 94 K HN -0.001 nan 8.250 nan 0.000 0.439 95 T N 1.403 115.883 114.554 -0.123 0.000 2.720 95 T HA -0.091 4.276 4.350 0.028 0.000 0.268 95 T C 1.701 176.352 174.700 -0.080 0.000 1.037 95 T CA 1.614 63.677 62.100 -0.061 0.000 1.144 95 T CB -0.238 68.598 68.868 -0.053 0.000 0.864 95 T HN 0.145 nan 8.240 nan 0.000 0.444 96 L N 0.616 121.760 121.223 -0.132 0.000 2.042 96 L HA -0.131 4.226 4.340 0.028 0.000 0.210 96 L C 2.871 179.693 176.870 -0.081 0.000 1.076 96 L CA 1.068 55.835 54.840 -0.123 0.000 0.749 96 L CB -0.560 41.414 42.059 -0.141 0.000 0.893 96 L HN 0.231 nan 8.230 nan 0.000 0.432 97 S N -0.438 115.223 115.700 -0.064 0.000 2.356 97 S HA -0.185 4.302 4.470 0.028 0.000 0.223 97 S C 1.542 176.130 174.600 -0.019 0.000 1.032 97 S CA 1.435 59.612 58.200 -0.038 0.000 1.005 97 S CB -0.258 62.925 63.200 -0.029 0.000 0.867 97 S HN 0.438 nan 8.310 nan 0.000 0.449 98 D N 1.406 121.803 120.400 -0.005 0.000 2.117 98 D HA 0.000 4.657 4.640 0.028 0.000 0.198 98 D C 1.734 178.036 176.300 0.004 0.000 0.982 98 D CA 0.788 54.799 54.000 0.018 0.000 0.828 98 D CB -0.322 40.511 40.800 0.055 0.000 0.967 98 D HN 0.298 nan 8.370 nan 0.000 0.464 99 L N -0.095 121.120 121.223 -0.014 0.000 2.465 99 L HA 0.009 4.366 4.340 0.028 0.000 0.224 99 L C 0.363 177.207 176.870 -0.045 0.000 1.145 99 L CA 0.331 55.154 54.840 -0.027 0.000 0.834 99 L CB -0.247 41.784 42.059 -0.047 0.000 0.944 99 L HN 0.018 nan 8.230 nan 0.000 0.451 100 K N 0.419 120.792 120.400 -0.046 0.000 3.125 100 K HA -0.163 4.174 4.320 0.028 0.000 0.268 100 K C -0.652 175.904 176.600 -0.074 0.000 1.078 100 K CA 0.346 56.604 56.287 -0.048 0.000 0.775 100 K CB -1.683 30.798 32.500 -0.033 0.000 1.253 100 K HN 0.247 nan 8.250 nan 0.000 0.486 101 L N -0.341 120.820 121.223 -0.103 0.000 2.301 101 L HA 0.359 4.716 4.340 0.028 0.000 0.264 101 L C 0.963 177.754 176.870 -0.130 0.000 1.016 101 L CA -0.917 53.829 54.840 -0.156 0.000 0.821 101 L CB 1.387 43.303 42.059 -0.238 0.000 1.346 101 L HN 0.066 nan 8.230 nan 0.000 0.429 102 D N -0.273 120.052 120.400 -0.125 0.000 2.379 102 D HA 0.093 4.750 4.640 0.028 0.000 0.208 102 D C -0.670 175.656 176.300 0.043 0.000 1.065 102 D CA 0.571 54.554 54.000 -0.027 0.000 0.848 102 D CB 0.688 41.508 40.800 0.033 0.000 0.949 102 D HN 0.423 nan 8.370 nan 0.000 0.509 103 Y N -1.300 118.931 120.300 -0.114 0.000 2.624 103 Y HA 0.542 5.108 4.550 0.027 0.000 0.334 103 Y C -1.779 174.024 175.900 -0.163 0.000 1.155 103 Y CA -1.406 56.607 58.100 -0.145 0.000 1.046 103 Y CB 0.734 39.111 38.460 -0.137 0.000 1.316 103 Y HN -0.346 nan 8.280 nan 0.000 0.457 104 L N 2.716 123.883 121.223 -0.092 0.000 2.334 104 L HA 0.386 4.743 4.340 0.028 0.000 0.275 104 L C 0.339 177.169 176.870 -0.068 0.000 1.036 104 L CA -0.682 54.057 54.840 -0.168 0.000 0.807 104 L CB 1.434 43.394 42.059 -0.164 0.000 1.231 104 L HN 0.830 nan 8.230 nan 0.000 0.438 105 D N 1.289 121.526 120.400 -0.272 0.000 2.183 105 D HA 0.022 4.679 4.640 0.028 0.000 0.203 105 D C -0.046 176.010 176.300 -0.406 0.000 0.969 105 D CA 1.363 55.078 54.000 -0.475 0.000 0.842 105 D CB 0.658 40.670 40.800 -1.314 0.000 0.957 105 D HN 0.087 nan 8.370 nan 0.000 0.484 106 L N -0.239 120.829 121.223 -0.259 0.000 2.526 106 L HA 0.338 4.694 4.340 0.028 0.000 0.263 106 L C -2.097 174.823 176.870 0.084 0.000 0.943 106 L CA -0.904 53.918 54.840 -0.030 0.000 0.859 106 L CB 2.211 44.331 42.059 0.102 0.000 1.313 106 L HN -0.228 nan 8.230 nan 0.000 0.406 107 Y N 4.929 125.182 120.300 -0.077 0.000 2.361 107 Y HA 0.742 5.308 4.550 0.026 0.000 0.337 107 Y C -1.525 174.339 175.900 -0.061 0.000 0.965 107 Y CA -1.008 57.043 58.100 -0.081 0.000 1.091 107 Y CB 1.548 39.943 38.460 -0.109 0.000 1.182 107 Y HN 0.579 nan 8.280 nan 0.000 0.450 108 L N 6.591 127.619 121.223 -0.324 0.000 2.334 108 L HA 0.532 4.889 4.340 0.028 0.000 0.273 108 L C -0.357 176.290 176.870 -0.371 0.000 1.013 108 L CA -1.086 53.596 54.840 -0.264 0.000 0.816 108 L CB 1.961 43.904 42.059 -0.195 0.000 1.278 108 L HN 0.536 nan 8.230 nan 0.000 0.431 109 I N 1.802 122.253 120.570 -0.199 0.000 2.505 109 I HA -0.062 4.125 4.170 0.028 0.000 0.287 109 I C 1.309 177.433 176.117 0.013 0.000 1.104 109 I CA 0.225 61.464 61.300 -0.102 0.000 1.387 109 I CB 0.441 38.453 38.000 0.019 0.000 1.404 109 I HN 0.711 nan 8.210 nan 0.000 0.528 110 H N 5.771 124.806 119.070 -0.059 0.000 2.357 110 H HA -0.054 4.518 4.556 0.027 0.000 0.301 110 H C -0.321 174.861 175.328 -0.244 0.000 1.082 110 H CA 1.121 57.124 56.048 -0.076 0.000 1.342 110 H CB 0.442 30.283 29.762 0.131 0.000 1.389 110 H HN 0.538 nan 8.280 nan 0.000 0.511 111 W N -1.534 119.818 121.300 0.087 0.000 3.083 111 W HA 0.257 4.930 4.660 0.023 0.000 0.333 111 W C -1.849 174.640 176.519 -0.050 0.000 1.217 111 W CA -2.011 55.304 57.345 -0.050 0.000 1.170 111 W CB 1.255 30.498 29.460 -0.362 0.000 1.437 111 W HN -0.172 nan 8.180 nan 0.000 0.557 112 P HA -0.038 nan 4.420 nan 0.000 0.233 112 P C 0.519 177.697 177.300 -0.203 0.000 1.167 112 P CA 0.936 63.798 63.100 -0.397 0.000 0.770 112 P CB -0.004 31.087 31.700 -1.016 0.000 0.837 113 T N -1.580 112.749 114.554 -0.375 0.000 2.749 113 T HA 0.542 4.909 4.350 0.028 0.000 0.295 113 T C 0.683 174.838 174.700 -0.907 0.000 0.936 113 T CA -0.708 60.934 62.100 -0.762 0.000 1.060 113 T CB 1.121 69.425 68.868 -0.941 0.000 0.904 113 T HN 0.004 nan 8.240 nan 0.000 0.500 114 G N 2.905 111.377 108.800 -0.545 0.000 2.372 114 G HA2 0.557 4.534 3.960 0.028 0.000 0.283 114 G HA3 0.557 4.534 3.960 0.028 0.000 0.283 114 G C -0.900 173.958 174.900 -0.069 0.000 1.177 114 G CA -0.604 44.096 45.100 -0.666 0.000 0.842 114 G HN 0.588 nan 8.290 nan 0.000 0.503 115 F N 0.114 119.869 119.950 -0.326 0.000 2.523 115 F HA 0.499 5.038 4.527 0.021 0.000 0.329 115 F C 0.743 176.466 175.800 -0.128 0.000 1.061 115 F CA -2.124 55.772 58.000 -0.173 0.000 0.967 115 F CB 1.736 40.604 39.000 -0.220 0.000 1.218 115 F HN 0.361 nan 8.300 nan 0.000 0.480 116 K N 2.985 123.462 120.400 0.130 0.000 2.491 116 K HA 0.066 4.403 4.320 0.028 0.000 0.279 116 K C -2.502 174.114 176.600 0.026 0.000 1.026 116 K CA -0.947 55.369 56.287 0.048 0.000 1.070 116 K CB 0.199 32.715 32.500 0.026 0.000 0.887 116 K HN 0.174 nan 8.250 nan 0.000 0.481 117 P HA 0.227 nan 4.420 nan 0.000 0.272 117 P C -0.332 176.948 177.300 -0.033 0.000 1.223 117 P CA -0.224 62.836 63.100 -0.068 0.000 0.784 117 P CB 1.220 32.880 31.700 -0.065 0.000 0.923 118 G N 0.563 109.334 108.800 -0.048 0.000 2.356 118 G HA2 0.033 4.010 3.960 0.028 0.000 0.288 118 G HA3 0.033 4.010 3.960 0.028 0.000 0.288 118 G C -0.006 174.903 174.900 0.014 0.000 1.302 118 G CA -0.317 44.781 45.100 -0.003 0.000 0.887 118 G HN 0.428 nan 8.290 nan 0.000 0.521 119 K N -0.122 120.286 120.400 0.013 0.000 2.296 119 K HA 0.130 4.467 4.320 0.028 0.000 0.200 119 K C 0.338 176.886 176.600 -0.086 0.000 1.048 119 K CA 0.901 57.181 56.287 -0.013 0.000 0.966 119 K CB 0.063 32.548 32.500 -0.024 0.000 0.754 119 K HN 0.313 nan 8.250 nan 0.000 0.466 120 E N 0.679 120.869 120.200 -0.016 0.000 2.194 120 E HA 0.004 4.371 4.350 0.028 0.000 0.284 120 E C 0.297 177.013 176.600 0.194 0.000 1.035 120 E CA -0.188 56.220 56.400 0.013 0.000 0.836 120 E CB 0.701 30.441 29.700 0.067 0.000 1.070 120 E HN 0.140 nan 8.360 nan 0.000 0.401 121 F N 1.175 121.225 119.950 0.168 0.000 2.293 121 F HA -0.044 4.498 4.527 0.025 0.000 0.300 121 F C 0.974 176.889 175.800 0.192 0.000 1.086 121 F CA 0.643 58.755 58.000 0.187 0.000 1.375 121 F CB -0.139 38.793 39.000 -0.114 0.000 1.045 121 F HN 0.307 nan 8.300 nan 0.000 0.516 122 F N 1.495 121.708 119.950 0.439 0.000 2.564 122 F HA 0.339 4.886 4.527 0.032 0.000 0.361 122 F C -2.358 173.455 175.800 0.022 0.000 1.161 122 F CA -2.695 55.425 58.000 0.200 0.000 1.198 122 F CB 0.462 39.543 39.000 0.136 0.000 1.424 122 F HN -0.289 nan 8.300 nan 0.000 0.517 123 P HA 0.198 nan 4.420 nan 0.000 0.276 123 P C -0.687 176.587 177.300 -0.044 0.000 1.243 123 P CA 0.204 63.319 63.100 0.026 0.000 0.768 123 P CB 1.415 33.126 31.700 0.019 0.000 0.856 124 L N 3.015 124.225 121.223 -0.022 0.000 2.342 124 L HA 0.418 4.775 4.340 0.028 0.000 0.271 124 L C 0.919 177.765 176.870 -0.041 0.000 1.008 124 L CA -1.011 53.800 54.840 -0.048 0.000 0.818 124 L CB 1.647 43.686 42.059 -0.034 0.000 1.296 124 L HN 0.358 nan 8.230 nan 0.000 0.427 125 D N -0.258 120.111 120.400 -0.051 0.000 2.478 125 D HA 0.054 4.711 4.640 0.028 0.000 0.269 125 D C 0.522 176.801 176.300 -0.034 0.000 1.232 125 D CA -0.416 53.560 54.000 -0.040 0.000 1.059 125 D CB 0.695 41.467 40.800 -0.046 0.000 1.104 125 D HN 0.348 nan 8.370 nan 0.000 0.566 126 E N -0.952 119.230 120.200 -0.029 0.000 2.418 126 E HA -0.019 4.348 4.350 0.028 0.000 0.197 126 E C 0.931 177.515 176.600 -0.027 0.000 1.026 126 E CA 0.449 56.834 56.400 -0.024 0.000 0.862 126 E CB 0.056 29.744 29.700 -0.020 0.000 0.799 126 E HN 0.362 nan 8.360 nan 0.000 0.518 127 S N -1.142 114.538 115.700 -0.033 0.000 2.557 127 S HA 0.231 4.718 4.470 0.028 0.000 0.223 127 S C 1.160 175.735 174.600 -0.042 0.000 0.969 127 S CA 0.507 58.687 58.200 -0.035 0.000 0.927 127 S CB 1.032 64.211 63.200 -0.036 0.000 0.806 127 S HN 0.418 nan 8.310 nan 0.000 0.489 128 G N 2.144 110.916 108.800 -0.047 0.000 2.176 128 G HA2 -0.199 3.778 3.960 0.028 0.000 0.232 128 G HA3 -0.199 3.778 3.960 0.028 0.000 0.232 128 G C -0.259 174.596 174.900 -0.075 0.000 0.986 128 G CA -0.608 44.458 45.100 -0.057 0.000 0.643 128 G HN 0.455 nan 8.290 nan 0.000 0.522 129 N N 0.354 119.008 118.700 -0.077 0.000 2.529 129 N HA 0.394 5.151 4.740 0.028 0.000 0.278 129 N C 0.382 175.821 175.510 -0.118 0.000 1.146 129 N CA -0.149 52.844 53.050 -0.094 0.000 0.980 129 N CB 2.340 40.778 38.487 -0.082 0.000 1.124 129 N HN 0.171 nan 8.380 nan 0.000 0.458 130 V N 2.069 121.883 119.914 -0.166 0.000 2.843 130 V HA -0.003 4.134 4.120 0.028 0.000 0.305 130 V C -0.045 175.928 176.094 -0.201 0.000 1.065 130 V CA -0.206 61.932 62.300 -0.271 0.000 1.116 130 V CB 0.949 32.446 31.823 -0.543 0.000 0.968 130 V HN 0.314 nan 8.190 nan 0.000 0.487 131 V N 9.637 129.437 119.914 -0.190 0.000 2.389 131 V HA 0.303 4.440 4.120 0.028 0.000 0.264 131 V C -1.977 174.084 176.094 -0.055 0.000 1.049 131 V CA -1.325 60.914 62.300 -0.101 0.000 0.932 131 V CB 0.958 32.743 31.823 -0.063 0.000 1.011 131 V HN 0.852 nan 8.190 nan 0.000 0.475 132 P HA 0.273 nan 4.420 nan 0.000 0.274 132 P C -0.360 176.957 177.300 0.028 0.000 1.246 132 P CA -0.284 62.825 63.100 0.015 0.000 0.795 132 P CB 0.803 32.329 31.700 -0.290 0.000 1.006 133 S N -1.137 114.611 115.700 0.080 0.000 2.681 133 S HA 0.325 4.812 4.470 0.028 0.000 0.299 133 S C -0.020 174.593 174.600 0.021 0.000 1.113 133 S CA -0.566 57.656 58.200 0.037 0.000 1.013 133 S CB 0.741 63.966 63.200 0.042 0.000 1.076 133 S HN 0.323 nan 8.310 nan 0.000 0.534 134 D N 1.489 121.897 120.400 0.015 0.000 2.994 134 D HA 0.236 4.893 4.640 0.028 0.000 0.240 134 D C 0.213 176.535 176.300 0.038 0.000 1.195 134 D CA -0.114 53.893 54.000 0.012 0.000 0.957 134 D CB -0.650 40.153 40.800 0.004 0.000 1.105 134 D HN 0.678 nan 8.370 nan 0.000 0.477 135 T N -1.204 113.388 114.554 0.064 0.000 2.945 135 T HA 0.630 4.997 4.350 0.028 0.000 0.286 135 T C -0.075 174.687 174.700 0.103 0.000 1.025 135 T CA -1.123 61.033 62.100 0.093 0.000 1.039 135 T CB 1.809 70.759 68.868 0.138 0.000 1.068 135 T HN 0.277 nan 8.240 nan 0.000 0.497 136 N N -0.011 118.749 118.700 0.100 0.000 2.321 136 N HA 0.385 5.142 4.740 0.028 0.000 0.290 136 N C 0.836 176.408 175.510 0.104 0.000 1.212 136 N CA -1.145 51.958 53.050 0.088 0.000 0.767 136 N CB 0.937 39.458 38.487 0.056 0.000 1.494 136 N HN 0.759 nan 8.380 nan 0.000 0.479 137 I N -1.954 118.671 120.570 0.091 0.000 2.614 137 I HA -0.067 4.120 4.170 0.028 0.000 0.258 137 I C 0.668 176.884 176.117 0.165 0.000 1.189 137 I CA 0.656 62.034 61.300 0.129 0.000 1.462 137 I CB -0.338 37.730 38.000 0.113 0.000 1.092 137 I HN 0.350 nan 8.210 nan 0.000 0.442 138 L N 1.318 122.616 121.223 0.125 0.000 2.109 138 L HA -0.100 4.257 4.340 0.028 0.000 0.207 138 L C 2.154 179.125 176.870 0.168 0.000 1.086 138 L CA 1.687 56.618 54.840 0.151 0.000 0.760 138 L CB -1.489 40.625 42.059 0.091 0.000 0.910 138 L HN 0.304 nan 8.230 nan 0.000 0.437 139 D N -0.835 119.635 120.400 0.118 0.000 2.149 139 D HA -0.102 4.555 4.640 0.028 0.000 0.201 139 D C 2.055 178.409 176.300 0.091 0.000 0.972 139 D CA 1.278 55.335 54.000 0.095 0.000 0.835 139 D CB 0.087 40.930 40.800 0.072 0.000 0.966 139 D HN 0.257 nan 8.370 nan 0.000 0.476 140 T N 0.339 114.948 114.554 0.092 0.000 2.788 140 T HA -0.157 4.210 4.350 0.028 0.000 0.268 140 T C 1.648 176.391 174.700 0.071 0.000 1.044 140 T CA 0.582 62.703 62.100 0.036 0.000 1.139 140 T CB -0.239 68.582 68.868 -0.078 0.000 0.867 140 T HN 0.365 nan 8.240 nan 0.000 0.454 141 W N 1.905 123.194 121.300 -0.018 0.000 2.338 141 W HA -0.159 4.511 4.660 0.017 0.000 0.304 141 W C 2.535 179.064 176.519 0.016 0.000 1.212 141 W CA 1.221 58.563 57.345 -0.005 0.000 1.264 141 W CB -0.368 29.098 29.460 0.010 0.000 1.142 141 W HN 0.300 nan 8.180 nan 0.000 0.512 142 A N 0.719 123.581 122.820 0.070 0.000 1.933 142 A HA -0.092 4.245 4.320 0.028 0.000 0.218 142 A C 2.101 179.634 177.584 -0.086 0.000 1.175 142 A CA 2.421 54.448 52.037 -0.016 0.000 0.628 142 A CB -1.211 17.817 19.000 0.047 0.000 0.814 142 A HN 0.301 nan 8.150 nan 0.000 0.444 143 A N -0.857 121.924 122.820 -0.065 0.000 1.930 143 A HA -0.077 4.260 4.320 0.028 0.000 0.217 143 A C 2.159 179.667 177.584 -0.127 0.000 1.175 143 A CA 1.748 53.746 52.037 -0.065 0.000 0.627 143 A CB -0.449 18.538 19.000 -0.022 0.000 0.815 143 A HN 0.436 nan 8.150 nan 0.000 0.443 144 M N -0.317 119.141 119.600 -0.236 0.000 2.117 144 M HA -0.149 4.348 4.480 0.028 0.000 0.262 144 M C 1.871 177.958 176.300 -0.355 0.000 1.065 144 M CA 1.488 56.590 55.300 -0.331 0.000 1.114 144 M CB -1.414 30.828 32.600 -0.598 0.000 1.361 144 M HN 0.534 nan 8.290 nan 0.000 0.408 145 E N 0.062 120.016 120.200 -0.410 0.000 2.118 145 E HA -0.246 4.121 4.350 0.028 0.000 0.195 145 E C 1.891 178.474 176.600 -0.027 0.000 0.992 145 E CA 1.336 57.646 56.400 -0.150 0.000 0.804 145 E CB -0.139 29.518 29.700 -0.071 0.000 0.741 145 E HN 0.479 nan 8.360 nan 0.000 0.458 146 E N 0.987 121.150 120.200 -0.062 0.000 2.153 146 E HA -0.167 4.200 4.350 0.028 0.000 0.194 146 E C 1.894 178.459 176.600 -0.058 0.000 0.988 146 E CA 0.763 57.142 56.400 -0.034 0.000 0.811 146 E CB -0.075 29.603 29.700 -0.036 0.000 0.746 146 E HN 0.216 nan 8.360 nan 0.000 0.466 147 L N -0.436 120.731 121.223 -0.095 0.000 2.083 147 L HA -0.155 4.202 4.340 0.028 0.000 0.209 147 L C 2.339 179.128 176.870 -0.134 0.000 1.083 147 L CA 0.677 55.449 54.840 -0.114 0.000 0.752 147 L CB -0.447 41.536 42.059 -0.127 0.000 0.899 147 L HN 0.111 nan 8.230 nan 0.000 0.433 148 V N -0.345 119.467 119.914 -0.170 0.000 2.295 148 V HA -0.272 3.865 4.120 0.028 0.000 0.246 148 V C 2.014 178.012 176.094 -0.160 0.000 1.049 148 V CA 1.864 64.013 62.300 -0.252 0.000 1.024 148 V CB -0.493 31.009 31.823 -0.535 0.000 0.648 148 V HN 0.418 nan 8.190 nan 0.000 0.447 149 D N -0.186 120.182 120.400 -0.052 0.000 2.264 149 D HA -0.110 4.547 4.640 0.028 0.000 0.208 149 D C 2.032 178.312 176.300 -0.033 0.000 0.966 149 D CA 0.871 54.872 54.000 0.001 0.000 0.864 149 D CB -0.043 40.793 40.800 0.060 0.000 0.933 149 D HN 0.578 nan 8.370 nan 0.000 0.499 150 E N -0.620 119.548 120.200 -0.054 0.000 2.479 150 E HA 0.196 4.563 4.350 0.028 0.000 0.193 150 E C 1.168 177.725 176.600 -0.071 0.000 1.049 150 E CA 0.282 56.649 56.400 -0.055 0.000 0.870 150 E CB 0.555 30.222 29.700 -0.056 0.000 0.944 150 E HN 0.221 nan 8.360 nan 0.000 0.492 151 G N 1.158 109.902 108.800 -0.093 0.000 2.157 151 G HA2 -0.299 3.678 3.960 0.028 0.000 0.248 151 G HA3 -0.299 3.678 3.960 0.028 0.000 0.248 151 G C 0.849 175.694 174.900 -0.092 0.000 0.979 151 G CA 0.305 45.342 45.100 -0.106 0.000 0.650 151 G HN 0.257 nan 8.290 nan 0.000 0.529 152 L N -0.306 120.858 121.223 -0.097 0.000 2.240 152 L HA 0.317 4.674 4.340 0.028 0.000 0.211 152 L C 1.441 178.253 176.870 -0.095 0.000 1.106 152 L CA 1.350 56.132 54.840 -0.098 0.000 0.793 152 L CB -0.058 41.913 42.059 -0.146 0.000 0.927 152 L HN 0.553 nan 8.230 nan 0.000 0.446 153 V N -5.072 114.770 119.914 -0.120 0.000 2.925 153 V HA 0.414 4.551 4.120 0.028 0.000 0.311 153 V C 0.284 176.299 176.094 -0.132 0.000 1.104 153 V CA -0.917 61.317 62.300 -0.109 0.000 0.954 153 V CB 2.222 33.967 31.823 -0.131 0.000 1.022 153 V HN -0.088 nan 8.190 nan 0.000 0.427 154 K N 2.030 122.363 120.400 -0.112 0.000 2.262 154 K HA 0.576 4.913 4.320 0.028 0.000 0.200 154 K C 0.563 177.071 176.600 -0.154 0.000 1.049 154 K CA 1.332 57.525 56.287 -0.157 0.000 0.979 154 K CB 0.741 33.156 32.500 -0.141 0.000 0.773 154 K HN 1.148 nan 8.250 nan 0.000 0.474 155 A N 1.204 123.957 122.820 -0.111 0.000 2.572 155 A HA 0.696 5.033 4.320 0.028 0.000 0.295 155 A C -0.921 176.639 177.584 -0.040 0.000 1.072 155 A CA -0.907 51.088 52.037 -0.070 0.000 0.691 155 A CB 1.227 20.241 19.000 0.023 0.000 1.291 155 A HN 0.168 nan 8.150 nan 0.000 0.404 156 I N -1.184 119.375 120.570 -0.017 0.000 2.785 156 I HA 1.002 5.189 4.170 0.028 0.000 0.302 156 I C 0.162 176.389 176.117 0.183 0.000 1.069 156 I CA -0.798 60.503 61.300 0.002 0.000 1.045 156 I CB 2.275 40.125 38.000 -0.251 0.000 1.236 156 I HN 0.976 nan 8.210 nan 0.000 0.429 157 G N 3.882 112.793 108.800 0.185 0.000 2.731 157 G HA2 0.662 4.639 3.960 0.028 0.000 0.309 157 G HA3 0.662 4.639 3.960 0.028 0.000 0.309 157 G C -1.265 173.652 174.900 0.028 0.000 1.273 157 G CA -0.599 44.603 45.100 0.171 0.000 0.798 157 G HN 0.843 nan 8.290 nan 0.000 0.509 158 I N -2.471 117.981 120.570 -0.197 0.000 3.145 158 I HA 0.908 5.094 4.170 0.028 0.000 0.313 158 I C -1.033 174.911 176.117 -0.288 0.000 1.122 158 I CA -1.388 59.614 61.300 -0.497 0.000 0.987 158 I CB 1.371 38.605 38.000 -1.277 0.000 1.236 158 I HN 0.725 nan 8.210 nan 0.000 0.453 159 S N 2.432 118.014 115.700 -0.197 0.000 2.543 159 S HA 0.482 4.969 4.470 0.028 0.000 0.271 159 S C -0.343 174.273 174.600 0.026 0.000 1.148 159 S CA -0.365 57.797 58.200 -0.064 0.000 0.914 159 S CB 0.576 63.702 63.200 -0.124 0.000 1.096 159 S HN 0.847 nan 8.310 nan 0.000 0.471 160 N N 1.233 119.938 118.700 0.008 0.000 2.776 160 N HA -0.147 4.610 4.740 0.028 0.000 0.250 160 N C -1.181 174.397 175.510 0.114 0.000 1.112 160 N CA 0.863 53.897 53.050 -0.027 0.000 0.733 160 N CB -1.458 36.672 38.487 -0.596 0.000 1.097 160 N HN 0.448 nan 8.380 nan 0.000 0.558 161 F N 1.836 121.727 119.950 -0.097 0.000 2.404 161 F HA 0.276 4.819 4.527 0.026 0.000 0.345 161 F C 1.422 177.183 175.800 -0.065 0.000 1.110 161 F CA -1.255 56.683 58.000 -0.103 0.000 1.130 161 F CB 0.701 39.642 39.000 -0.100 0.000 1.129 161 F HN 0.078 nan 8.300 nan 0.000 0.500 162 N N 1.897 120.591 118.700 -0.009 0.000 2.327 162 N HA -0.010 4.747 4.740 0.028 0.000 0.257 162 N C 1.279 176.705 175.510 -0.139 0.000 1.281 162 N CA -0.021 53.000 53.050 -0.047 0.000 0.942 162 N CB -0.102 38.313 38.487 -0.120 0.000 1.199 162 N HN 0.691 nan 8.380 nan 0.000 0.532 163 H N -0.633 118.209 119.070 -0.380 0.000 2.421 163 H HA -0.088 4.487 4.556 0.031 0.000 0.298 163 H C 1.596 176.610 175.328 -0.523 0.000 1.087 163 H CA 1.327 56.958 56.048 -0.695 0.000 1.330 163 H CB -0.186 28.867 29.762 -1.183 0.000 1.388 163 H HN 0.597 nan 8.280 nan 0.000 0.526 164 L N 0.687 121.278 121.223 -1.054 0.000 2.093 164 L HA -0.161 4.196 4.340 0.028 0.000 0.208 164 L C 2.532 179.202 176.870 -0.333 0.000 1.085 164 L CA 1.267 55.677 54.840 -0.717 0.000 0.755 164 L CB -0.178 41.524 42.059 -0.595 0.000 0.904 164 L HN 0.224 nan 8.230 nan 0.000 0.435 165 Q N -1.090 118.560 119.800 -0.250 0.000 2.137 165 Q HA -0.115 4.242 4.340 0.028 0.000 0.198 165 Q C 2.216 178.260 176.000 0.075 0.000 0.960 165 Q CA 1.434 57.171 55.803 -0.109 0.000 0.847 165 Q CB -0.018 28.577 28.738 -0.240 0.000 0.915 165 Q HN 0.438 nan 8.270 nan 0.000 0.448 166 V N 1.175 121.141 119.914 0.087 0.000 2.287 166 V HA -0.270 3.867 4.120 0.028 0.000 0.248 166 V C 2.149 178.276 176.094 0.054 0.000 1.053 166 V CA 2.087 64.445 62.300 0.097 0.000 1.027 166 V CB -0.503 31.451 31.823 0.217 0.000 0.646 166 V HN 0.320 nan 8.190 nan 0.000 0.447 167 E N 0.077 120.307 120.200 0.050 0.000 2.118 167 E HA -0.265 4.102 4.350 0.028 0.000 0.195 167 E C 2.151 178.746 176.600 -0.009 0.000 0.992 167 E CA 1.858 58.295 56.400 0.062 0.000 0.804 167 E CB -0.402 29.321 29.700 0.040 0.000 0.741 167 E HN 0.557 nan 8.360 nan 0.000 0.458 168 M N -0.354 119.221 119.600 -0.042 0.000 2.108 168 M HA -0.171 4.326 4.480 0.028 0.000 0.261 168 M C 1.864 178.127 176.300 -0.063 0.000 1.066 168 M CA 1.626 56.899 55.300 -0.045 0.000 1.107 168 M CB -0.118 32.454 32.600 -0.046 0.000 1.356 168 M HN 0.189 nan 8.290 nan 0.000 0.406 169 I N 0.300 120.803 120.570 -0.112 0.000 2.202 169 I HA -0.314 3.873 4.170 0.028 0.000 0.242 169 I C 2.184 178.179 176.117 -0.203 0.000 1.091 169 I CA 1.145 62.291 61.300 -0.257 0.000 1.368 169 I CB -0.461 37.204 38.000 -0.557 0.000 1.058 169 I HN 0.358 nan 8.210 nan 0.000 0.410 170 L N 0.587 121.730 121.223 -0.134 0.000 2.191 170 L HA -0.190 4.167 4.340 0.028 0.000 0.212 170 L C 1.417 178.262 176.870 -0.041 0.000 1.103 170 L CA 1.082 55.875 54.840 -0.078 0.000 0.769 170 L CB -0.613 41.428 42.059 -0.030 0.000 0.908 170 L HN 0.340 nan 8.230 nan 0.000 0.438 171 N N 0.049 118.730 118.700 -0.030 0.000 2.322 171 N HA -0.006 4.751 4.740 0.028 0.000 0.194 171 N C 0.366 175.869 175.510 -0.012 0.000 1.126 171 N CA 0.212 53.254 53.050 -0.013 0.000 0.845 171 N CB 0.042 38.526 38.487 -0.005 0.000 0.976 171 N HN 0.233 nan 8.380 nan 0.000 0.475 172 K N 2.534 122.923 120.400 -0.018 0.000 2.419 172 K HA 0.075 4.412 4.320 0.028 0.000 0.282 172 K C -2.449 174.162 176.600 0.018 0.000 1.056 172 K CA -1.200 55.091 56.287 0.007 0.000 1.035 172 K CB 0.475 32.991 32.500 0.027 0.000 0.921 172 K HN -0.105 nan 8.250 nan 0.000 0.472 173 P HA 0.066 nan 4.420 nan 0.000 0.271 173 P C 0.203 177.515 177.300 0.020 0.000 1.233 173 P CA 0.408 63.516 63.100 0.014 0.000 0.764 173 P CB 0.891 32.598 31.700 0.012 0.000 0.825 174 G N 2.269 111.076 108.800 0.012 0.000 2.159 174 G HA2 -0.240 3.737 3.960 0.028 0.000 0.227 174 G HA3 -0.240 3.737 3.960 0.028 0.000 0.227 174 G C -0.107 174.798 174.900 0.010 0.000 0.986 174 G CA -0.425 44.679 45.100 0.007 0.000 0.651 174 G HN 0.590 nan 8.290 nan 0.000 0.523 175 L N 0.890 122.130 121.223 0.030 0.000 2.640 175 L HA 0.395 4.751 4.340 0.028 0.000 0.280 175 L C 1.469 178.334 176.870 -0.009 0.000 1.229 175 L CA 1.908 56.785 54.840 0.063 0.000 0.919 175 L CB 0.614 42.705 42.059 0.052 0.000 1.168 175 L HN 0.319 nan 8.230 nan 0.000 0.496 176 K N 3.455 123.822 120.400 -0.056 0.000 2.240 176 K HA 0.119 4.455 4.320 0.028 0.000 0.202 176 K C -0.630 175.673 176.600 -0.495 0.000 1.053 176 K CA 0.169 56.245 56.287 -0.353 0.000 0.973 176 K CB 0.312 32.492 32.500 -0.533 0.000 0.924 176 K HN 0.556 nan 8.250 nan 0.000 0.477 177 Y N 1.665 122.067 120.300 0.170 0.000 2.361 177 Y HA 0.359 4.924 4.550 0.026 0.000 0.337 177 Y C -0.632 175.474 175.900 0.343 0.000 0.965 177 Y CA -1.138 57.072 58.100 0.182 0.000 1.091 177 Y CB 1.598 40.116 38.460 0.097 0.000 1.182 177 Y HN -0.217 nan 8.280 nan 0.000 0.450 178 K N 4.564 125.170 120.400 0.343 0.000 2.295 178 K HA 0.252 4.588 4.320 0.028 0.000 0.270 178 K C -2.505 174.269 176.600 0.290 0.000 1.011 178 K CA -1.635 54.785 56.287 0.221 0.000 0.953 178 K CB 0.229 32.785 32.500 0.093 0.000 0.956 178 K HN 0.295 nan 8.250 nan 0.000 0.477 179 P HA -0.054 nan 4.420 nan 0.000 0.267 179 P C -0.520 176.831 177.300 0.085 0.000 1.205 179 P CA 0.250 63.420 63.100 0.117 0.000 0.765 179 P CB 1.008 32.563 31.700 -0.241 0.000 0.828 180 A N 3.460 126.353 122.820 0.122 0.000 1.975 180 A HA 0.171 4.508 4.320 0.028 0.000 0.215 180 A C 0.690 178.296 177.584 0.036 0.000 1.170 180 A CA 1.194 53.276 52.037 0.075 0.000 0.656 180 A CB 0.044 19.099 19.000 0.092 0.000 0.821 180 A HN 0.427 nan 8.150 nan 0.000 0.449 181 V N 0.230 120.160 119.914 0.028 0.000 2.971 181 V HA 0.389 4.526 4.120 0.028 0.000 0.309 181 V C -1.484 174.591 176.094 -0.031 0.000 1.130 181 V CA -0.979 61.326 62.300 0.008 0.000 0.964 181 V CB 2.035 33.880 31.823 0.037 0.000 1.029 181 V HN 0.388 nan 8.190 nan 0.000 0.427 182 N N 2.837 121.520 118.700 -0.027 0.000 2.442 182 N HA 0.308 5.065 4.740 0.028 0.000 0.274 182 N C -0.816 174.697 175.510 0.004 0.000 1.002 182 N CA -0.373 52.653 53.050 -0.040 0.000 0.910 182 N CB 1.925 40.402 38.487 -0.017 0.000 1.244 182 N HN 0.804 nan 8.380 nan 0.000 0.492 183 Q N 4.630 124.442 119.800 0.019 0.000 2.331 183 Q HA 0.502 4.859 4.340 0.028 0.000 0.257 183 Q C -0.626 175.447 176.000 0.121 0.000 0.957 183 Q CA -0.548 55.311 55.803 0.093 0.000 0.923 183 Q CB 0.512 29.324 28.738 0.123 0.000 1.212 183 Q HN 0.735 nan 8.270 nan 0.000 0.443 184 I N -0.348 120.221 120.570 -0.001 0.000 2.969 184 I HA 0.547 4.734 4.170 0.028 0.000 0.307 184 I C -0.707 174.917 176.117 -0.820 0.000 1.149 184 I CA -1.253 59.891 61.300 -0.261 0.000 1.008 184 I CB 2.077 40.003 38.000 -0.125 0.000 1.232 184 I HN 0.514 nan 8.210 nan 0.000 0.435 185 E N 2.361 121.815 120.200 -1.242 0.000 2.376 185 E HA 0.323 4.690 4.350 0.028 0.000 0.266 185 E C -1.500 174.805 176.600 -0.490 0.000 1.009 185 E CA -0.184 55.578 56.400 -1.062 0.000 0.902 185 E CB 1.057 30.395 29.700 -0.603 0.000 0.972 185 E HN 0.736 nan 8.360 nan 0.000 0.439 186 C N 5.414 124.520 119.300 -0.323 0.000 3.046 186 C HA 0.587 5.063 4.460 0.028 0.000 0.388 186 C C -1.806 173.105 174.990 -0.133 0.000 1.041 186 C CA -0.371 58.475 59.018 -0.288 0.000 1.241 186 C CB 0.126 27.751 27.740 -0.192 0.000 1.638 186 C HN 1.064 nan 8.230 nan 0.000 0.539 187 H N 2.297 121.430 119.070 0.104 0.000 2.917 187 H HA 0.483 5.056 4.556 0.028 0.000 0.299 187 H C -3.005 172.482 175.328 0.264 0.000 1.418 187 H CA -1.248 54.910 56.048 0.185 0.000 1.138 187 H CB 0.005 29.841 29.762 0.123 0.000 1.830 187 H HN 0.082 nan 8.280 nan 0.000 0.514 188 P HA -0.105 nan 4.420 nan 0.000 0.225 188 P C 0.305 177.884 177.300 0.464 0.000 1.148 188 P CA 1.298 64.578 63.100 0.301 0.000 0.779 188 P CB 0.010 31.735 31.700 0.041 0.000 0.780 189 Y N -1.846 118.810 120.300 0.593 0.000 2.466 189 Y HA 0.338 4.905 4.550 0.028 0.000 0.272 189 Y C 0.993 177.120 175.900 0.379 0.000 1.169 189 Y CA -0.536 57.866 58.100 0.504 0.000 1.285 189 Y CB -0.230 38.590 38.460 0.601 0.000 1.078 189 Y HN -0.126 nan 8.280 nan 0.000 0.523 190 L N 0.361 121.723 121.223 0.231 0.000 2.492 190 L HA 0.272 4.629 4.340 0.028 0.000 0.259 190 L C 0.845 177.642 176.870 -0.123 0.000 1.229 190 L CA 0.100 54.911 54.840 -0.048 0.000 0.903 190 L CB 0.372 42.266 42.059 -0.276 0.000 1.114 190 L HN 0.053 nan 8.230 nan 0.000 0.494 191 T N -2.081 112.484 114.554 0.018 0.000 3.067 191 T HA 0.051 4.418 4.350 0.028 0.000 0.257 191 T C 0.648 175.322 174.700 -0.043 0.000 1.105 191 T CA 0.430 62.545 62.100 0.025 0.000 1.104 191 T CB -0.069 68.866 68.868 0.111 0.000 0.925 191 T HN 0.526 nan 8.240 nan 0.000 0.498 192 Q N 0.014 119.787 119.800 -0.045 0.000 2.487 192 Q HA -0.208 4.149 4.340 0.028 0.000 0.279 192 Q C 0.511 176.476 176.000 -0.058 0.000 1.228 192 Q CA 0.932 56.704 55.803 -0.051 0.000 0.873 192 Q CB -1.874 26.820 28.738 -0.074 0.000 1.260 192 Q HN 0.674 nan 8.270 nan 0.000 0.471 193 E N 0.711 120.869 120.200 -0.069 0.000 2.051 193 E HA -0.137 4.230 4.350 0.028 0.000 0.192 193 E C 1.749 178.272 176.600 -0.128 0.000 0.991 193 E CA 1.622 57.970 56.400 -0.088 0.000 0.799 193 E CB 0.056 29.707 29.700 -0.082 0.000 0.748 193 E HN 0.397 nan 8.360 nan 0.000 0.449 194 K N -0.038 120.222 120.400 -0.232 0.000 2.057 194 K HA -0.126 4.211 4.320 0.028 0.000 0.207 194 K C 2.074 178.542 176.600 -0.220 0.000 1.049 194 K CA 0.877 56.898 56.287 -0.443 0.000 0.931 194 K CB -0.154 31.733 32.500 -1.022 0.000 0.714 194 K HN 0.048 nan 8.250 nan 0.000 0.440 195 L N 1.399 122.618 121.223 -0.006 0.000 2.072 195 L HA -0.061 4.295 4.340 0.028 0.000 0.205 195 L C 1.858 178.839 176.870 0.184 0.000 1.079 195 L CA 1.410 56.407 54.840 0.262 0.000 0.752 195 L CB -0.176 42.038 42.059 0.257 0.000 0.906 195 L HN 0.121 nan 8.230 nan 0.000 0.436 196 I N -0.834 119.771 120.570 0.058 0.000 2.226 196 I HA -0.264 3.923 4.170 0.028 0.000 0.245 196 I C 2.522 178.649 176.117 0.018 0.000 1.100 196 I CA 1.163 62.475 61.300 0.020 0.000 1.374 196 I CB -0.386 37.588 38.000 -0.043 0.000 1.057 196 I HN 0.432 nan 8.210 nan 0.000 0.413 197 Q N 0.311 120.113 119.800 0.004 0.000 2.123 197 Q HA -0.242 4.115 4.340 0.028 0.000 0.199 197 Q C 2.152 178.170 176.000 0.030 0.000 0.966 197 Q CA 1.640 57.438 55.803 -0.009 0.000 0.845 197 Q CB -0.289 28.427 28.738 -0.037 0.000 0.907 197 Q HN 0.538 nan 8.270 nan 0.000 0.439 198 Y N 0.545 120.854 120.300 0.015 0.000 2.053 198 Y HA -0.346 4.220 4.550 0.028 0.000 0.277 198 Y C 2.538 178.469 175.900 0.052 0.000 1.159 198 Y CA 2.249 60.398 58.100 0.080 0.000 1.125 198 Y CB -0.760 37.837 38.460 0.228 0.000 0.969 198 Y HN 0.198 nan 8.280 nan 0.000 0.492 199 C N 0.562 119.892 119.300 0.049 0.000 2.432 199 C HA -0.214 4.263 4.460 0.028 0.000 0.277 199 C C 2.654 177.576 174.990 -0.112 0.000 1.249 199 C CA 1.560 60.550 59.018 -0.046 0.000 1.725 199 C CB -1.225 26.559 27.740 0.073 0.000 2.028 199 C HN 0.659 nan 8.230 nan 0.000 0.477 200 Q N 0.839 120.595 119.800 -0.072 0.000 2.124 200 Q HA -0.160 4.196 4.340 0.028 0.000 0.202 200 Q C 2.381 178.324 176.000 -0.096 0.000 0.977 200 Q CA 1.884 57.642 55.803 -0.074 0.000 0.850 200 Q CB -0.299 28.404 28.738 -0.058 0.000 0.901 200 Q HN 0.858 nan 8.270 nan 0.000 0.429 201 S N 0.536 116.162 115.700 -0.123 0.000 2.419 201 S HA -0.092 4.395 4.470 0.028 0.000 0.233 201 S C 1.628 176.135 174.600 -0.155 0.000 1.016 201 S CA 0.794 58.918 58.200 -0.127 0.000 0.974 201 S CB 0.040 63.163 63.200 -0.128 0.000 0.786 201 S HN 0.102 nan 8.310 nan 0.000 0.492 202 K N 0.898 121.163 120.400 -0.225 0.000 2.444 202 K HA 0.264 4.601 4.320 0.028 0.000 0.193 202 K C 1.352 177.877 176.600 -0.124 0.000 1.024 202 K CA 0.587 56.746 56.287 -0.212 0.000 1.077 202 K CB -0.520 31.777 32.500 -0.338 0.000 0.833 202 K HN 0.632 nan 8.250 nan 0.000 0.517 203 G N 1.868 110.610 108.800 -0.097 0.000 2.147 203 G HA2 -0.250 3.727 3.960 0.028 0.000 0.244 203 G HA3 -0.250 3.727 3.960 0.028 0.000 0.244 203 G C 0.003 174.874 174.900 -0.048 0.000 1.005 203 G CA -0.053 45.011 45.100 -0.060 0.000 0.713 203 G HN 0.291 nan 8.290 nan 0.000 0.515 204 I N 0.764 121.298 120.570 -0.060 0.000 2.339 204 I HA 0.371 4.558 4.170 0.028 0.000 0.290 204 I C 0.785 176.883 176.117 -0.032 0.000 0.994 204 I CA -1.147 60.129 61.300 -0.040 0.000 1.191 204 I CB 1.766 39.739 38.000 -0.045 0.000 1.343 204 I HN -0.120 nan 8.210 nan 0.000 0.458 205 V N 7.380 127.280 119.914 -0.023 0.000 2.614 205 V HA 0.136 4.272 4.120 0.028 0.000 0.291 205 V C 0.280 176.365 176.094 -0.016 0.000 1.049 205 V CA -0.382 61.903 62.300 -0.025 0.000 1.038 205 V CB 1.536 33.342 31.823 -0.029 0.000 0.980 205 V HN 0.376 nan 8.190 nan 0.000 0.481 206 V N 4.265 124.167 119.914 -0.020 0.000 2.427 206 V HA 0.369 4.505 4.120 0.028 0.000 0.286 206 V C 0.337 176.428 176.094 -0.005 0.000 1.034 206 V CA -0.319 61.974 62.300 -0.012 0.000 0.893 206 V CB 1.824 33.633 31.823 -0.023 0.000 0.982 206 V HN 0.970 nan 8.190 nan 0.000 0.452 207 T N 4.346 118.915 114.554 0.024 0.000 2.771 207 T HA 0.604 4.971 4.350 0.028 0.000 0.281 207 T C 0.134 174.864 174.700 0.050 0.000 0.982 207 T CA -0.237 61.898 62.100 0.060 0.000 0.978 207 T CB 1.434 70.375 68.868 0.122 0.000 0.930 207 T HN 0.878 nan 8.240 nan 0.000 0.447 208 A N 3.850 126.691 122.820 0.035 0.000 2.302 208 A HA 0.608 4.945 4.320 0.028 0.000 0.295 208 A C -0.354 177.311 177.584 0.135 0.000 1.235 208 A CA -0.640 51.404 52.037 0.012 0.000 0.876 208 A CB -0.298 18.691 19.000 -0.020 0.000 1.133 208 A HN 0.819 nan 8.150 nan 0.000 0.533 209 Y N 0.945 121.300 120.300 0.092 0.000 2.488 209 Y HA 0.576 5.142 4.550 0.027 0.000 0.325 209 Y C 0.559 176.572 175.900 0.189 0.000 1.204 209 Y CA -1.415 56.768 58.100 0.139 0.000 1.229 209 Y CB 0.418 38.965 38.460 0.145 0.000 1.274 209 Y HN 0.765 nan 8.280 nan 0.000 0.493 210 S N 1.443 117.479 115.700 0.560 0.000 3.559 210 S HA -0.128 4.359 4.470 0.028 0.000 0.369 210 S C -1.777 173.019 174.600 0.326 0.000 0.987 210 S CA 0.654 59.115 58.200 0.434 0.000 1.187 210 S CB -1.309 62.217 63.200 0.543 0.000 0.914 210 S HN 0.853 nan 8.310 nan 0.000 0.480 211 P HA 0.004 nan 4.420 nan 0.000 0.226 211 P C 0.896 178.295 177.300 0.165 0.000 1.153 211 P CA 0.723 63.954 63.100 0.218 0.000 0.777 211 P CB 0.008 31.804 31.700 0.160 0.000 0.794 212 L N -1.724 119.567 121.223 0.113 0.000 2.628 212 L HA 0.376 4.733 4.340 0.028 0.000 0.229 212 L C 1.457 178.325 176.870 -0.004 0.000 1.137 212 L CA 0.491 55.359 54.840 0.047 0.000 0.909 212 L CB -0.743 41.342 42.059 0.043 0.000 1.137 212 L HN 0.053 nan 8.230 nan 0.000 0.470 213 G N -0.194 108.589 108.800 -0.028 0.000 2.143 213 G HA2 -0.336 3.641 3.960 0.028 0.000 0.249 213 G HA3 -0.336 3.641 3.960 0.028 0.000 0.249 213 G C 0.518 175.438 174.900 0.033 0.000 0.981 213 G CA 0.311 45.354 45.100 -0.094 0.000 0.665 213 G HN 0.308 nan 8.290 nan 0.000 0.528 214 S N -0.376 115.355 115.700 0.052 0.000 3.608 214 S HA -0.142 4.345 4.470 0.028 0.000 0.382 214 S C -0.031 174.529 174.600 -0.068 0.000 0.945 214 S CA 1.142 59.345 58.200 0.005 0.000 1.256 214 S CB -0.328 62.923 63.200 0.086 0.000 0.913 214 S HN 0.643 nan 8.310 nan 0.000 0.518 215 P HA -0.045 nan 4.420 nan 0.000 0.225 215 P C 0.766 177.988 177.300 -0.130 0.000 1.148 215 P CA 1.303 64.370 63.100 -0.055 0.000 0.779 215 P CB -0.146 31.535 31.700 -0.031 0.000 0.780 216 D N -0.361 119.915 120.400 -0.206 0.000 2.342 216 D HA -0.036 4.621 4.640 0.028 0.000 0.221 216 D C 0.679 176.713 176.300 -0.443 0.000 1.101 216 D CA -0.326 53.505 54.000 -0.281 0.000 0.837 216 D CB -0.618 40.018 40.800 -0.273 0.000 0.938 216 D HN 0.242 nan 8.370 nan 0.000 0.508 217 R N 0.702 120.898 120.500 -0.507 0.000 2.590 217 R HA 0.176 4.533 4.340 0.028 0.000 0.274 217 R C -1.784 174.068 176.300 -0.747 0.000 1.061 217 R CA -0.894 54.706 56.100 -0.833 0.000 1.081 217 R CB 0.045 29.754 30.300 -0.985 0.000 0.984 217 R HN -0.204 nan 8.270 nan 0.000 0.448 218 P HA -0.090 nan 4.420 nan 0.000 0.223 218 P C 0.111 177.356 177.300 -0.092 0.000 1.151 218 P CA 0.951 63.881 63.100 -0.283 0.000 0.787 218 P CB -0.084 31.574 31.700 -0.070 0.000 0.788 219 W N -1.414 119.920 121.300 0.057 0.000 3.330 219 W HA 0.666 5.344 4.660 0.029 0.000 0.348 219 W C 0.120 176.686 176.519 0.077 0.000 1.205 219 W CA -0.861 56.522 57.345 0.064 0.000 1.841 219 W CB -1.235 28.270 29.460 0.075 0.000 1.084 219 W HN -0.173 nan 8.180 nan 0.000 0.665 220 A N 2.288 125.087 122.820 -0.034 0.000 2.531 220 A HA 0.324 4.661 4.320 0.028 0.000 0.236 220 A C 0.290 177.940 177.584 0.110 0.000 1.062 220 A CA 0.118 52.189 52.037 0.057 0.000 0.760 220 A CB 0.249 19.231 19.000 -0.029 0.000 0.995 220 A HN 0.368 nan 8.150 nan 0.000 0.501 221 K N 2.297 122.785 120.400 0.146 0.000 2.259 221 K HA 0.390 4.727 4.320 0.028 0.000 0.249 221 K C -2.085 174.566 176.600 0.085 0.000 0.942 221 K CA -1.826 54.531 56.287 0.117 0.000 0.816 221 K CB 1.824 34.407 32.500 0.140 0.000 1.155 221 K HN 0.302 nan 8.250 nan 0.000 0.428 222 P HA -0.224 nan 4.420 nan 0.000 0.219 222 P C 0.682 177.999 177.300 0.028 0.000 1.146 222 P CA 1.223 64.343 63.100 0.034 0.000 0.808 222 P CB 0.258 31.971 31.700 0.022 0.000 0.779 223 E N -0.884 119.337 120.200 0.035 0.000 2.481 223 E HA -0.032 4.335 4.350 0.028 0.000 0.195 223 E C -0.083 176.518 176.600 0.002 0.000 1.047 223 E CA 0.384 56.792 56.400 0.015 0.000 0.867 223 E CB -0.717 28.994 29.700 0.019 0.000 0.858 223 E HN 0.219 nan 8.360 nan 0.000 0.513 224 D N 3.443 123.874 120.400 0.050 0.000 2.400 224 D HA 0.158 4.815 4.640 0.028 0.000 0.238 224 D C -2.059 174.177 176.300 -0.107 0.000 1.157 224 D CA -1.378 52.648 54.000 0.044 0.000 0.889 224 D CB 0.371 41.330 40.800 0.265 0.000 1.199 224 D HN 0.036 nan 8.370 nan 0.000 0.436 225 P HA 0.092 nan 4.420 nan 0.000 0.269 225 P C -0.715 176.515 177.300 -0.115 0.000 1.215 225 P CA -0.270 62.599 63.100 -0.384 0.000 0.780 225 P CB 0.586 31.774 31.700 -0.854 0.000 0.898 226 S N 1.435 117.143 115.700 0.013 0.000 2.707 226 S HA 0.293 4.780 4.470 0.028 0.000 0.312 226 S C 0.920 175.555 174.600 0.060 0.000 1.116 226 S CA -0.671 57.565 58.200 0.060 0.000 1.078 226 S CB -0.136 63.075 63.200 0.020 0.000 0.997 226 S HN 0.300 nan 8.310 nan 0.000 0.477 227 L N 4.539 125.751 121.223 -0.020 0.000 2.083 227 L HA -0.047 4.310 4.340 0.028 0.000 0.209 227 L C 2.087 178.908 176.870 -0.081 0.000 1.083 227 L CA 1.268 56.003 54.840 -0.175 0.000 0.752 227 L CB -0.305 41.588 42.059 -0.277 0.000 0.899 227 L HN 0.678 nan 8.230 nan 0.000 0.433 228 L N -0.748 120.451 121.223 -0.040 0.000 2.265 228 L HA -0.155 4.202 4.340 0.028 0.000 0.215 228 L C 1.990 178.848 176.870 -0.020 0.000 1.117 228 L CA 0.858 55.684 54.840 -0.024 0.000 0.782 228 L CB -0.219 41.833 42.059 -0.013 0.000 0.914 228 L HN 0.276 nan 8.230 nan 0.000 0.441 229 E N -0.866 119.324 120.200 -0.016 0.000 2.501 229 E HA 0.016 4.383 4.350 0.028 0.000 0.201 229 E C -0.098 176.489 176.600 -0.021 0.000 1.016 229 E CA -0.050 56.340 56.400 -0.017 0.000 0.920 229 E CB 0.213 29.904 29.700 -0.014 0.000 1.023 229 E HN 0.242 nan 8.360 nan 0.000 0.474 230 D N 2.280 122.667 120.400 -0.021 0.000 2.401 230 D HA -0.013 4.644 4.640 0.028 0.000 0.254 230 D C -1.439 174.829 176.300 -0.053 0.000 1.192 230 D CA -1.610 52.370 54.000 -0.034 0.000 0.885 230 D CB 1.503 42.291 40.800 -0.020 0.000 1.147 230 D HN -0.057 nan 8.370 nan 0.000 0.478 231 P HA -0.104 nan 4.420 nan 0.000 0.222 231 P C 1.057 178.330 177.300 -0.045 0.000 1.147 231 P CA 0.822 63.894 63.100 -0.046 0.000 0.790 231 P CB 0.400 32.073 31.700 -0.045 0.000 0.780 232 R N -0.383 120.064 120.500 -0.088 0.000 2.090 232 R HA 0.045 4.402 4.340 0.028 0.000 0.228 232 R C 2.549 178.867 176.300 0.030 0.000 1.110 232 R CA 1.042 57.108 56.100 -0.056 0.000 0.973 232 R CB -0.687 29.474 30.300 -0.231 0.000 0.869 232 R HN 0.242 nan 8.270 nan 0.000 0.440 233 I N 0.941 121.513 120.570 0.003 0.000 2.353 233 I HA -0.210 3.977 4.170 0.028 0.000 0.248 233 I C 1.992 178.126 176.117 0.029 0.000 1.119 233 I CA 1.188 62.516 61.300 0.046 0.000 1.417 233 I CB -0.233 37.773 38.000 0.009 0.000 1.078 233 I HN 0.094 nan 8.210 nan 0.000 0.421 234 K N 1.218 121.621 120.400 0.005 0.000 2.103 234 K HA -0.179 4.158 4.320 0.028 0.000 0.207 234 K C 2.253 178.861 176.600 0.014 0.000 1.048 234 K CA 1.648 57.937 56.287 0.003 0.000 0.930 234 K CB -0.263 32.231 32.500 -0.009 0.000 0.716 234 K HN 0.329 nan 8.250 nan 0.000 0.444 235 A N 1.174 124.006 122.820 0.020 0.000 1.969 235 A HA -0.097 4.240 4.320 0.028 0.000 0.218 235 A C 2.061 179.671 177.584 0.042 0.000 1.169 235 A CA 1.072 53.123 52.037 0.023 0.000 0.635 235 A CB -0.436 18.578 19.000 0.024 0.000 0.810 235 A HN 0.164 nan 8.150 nan 0.000 0.445 236 I N -0.312 120.304 120.570 0.076 0.000 2.252 236 I HA -0.246 3.941 4.170 0.028 0.000 0.245 236 I C 2.976 179.197 176.117 0.173 0.000 1.102 236 I CA 0.924 62.303 61.300 0.132 0.000 1.385 236 I CB -0.350 37.735 38.000 0.141 0.000 1.064 236 I HN 0.351 nan 8.210 nan 0.000 0.414 237 A N 0.935 123.816 122.820 0.101 0.000 1.883 237 A HA -0.227 4.110 4.320 0.028 0.000 0.217 237 A C 2.547 180.152 177.584 0.034 0.000 1.186 237 A CA 2.098 54.172 52.037 0.061 0.000 0.624 237 A CB -0.916 18.093 19.000 0.014 0.000 0.822 237 A HN 0.437 nan 8.150 nan 0.000 0.444 238 A N -0.302 122.526 122.820 0.015 0.000 1.933 238 A HA -0.172 4.165 4.320 0.028 0.000 0.218 238 A C 2.128 179.694 177.584 -0.030 0.000 1.175 238 A CA 2.018 54.048 52.037 -0.012 0.000 0.628 238 A CB -0.466 18.526 19.000 -0.013 0.000 0.814 238 A HN 0.596 nan 8.150 nan 0.000 0.444 239 K N -1.122 119.253 120.400 -0.042 0.000 2.147 239 K HA -0.191 4.146 4.320 0.028 0.000 0.205 239 K C 1.295 177.757 176.600 -0.230 0.000 1.049 239 K CA 1.544 57.746 56.287 -0.140 0.000 0.936 239 K CB -0.243 32.152 32.500 -0.176 0.000 0.722 239 K HN 0.665 nan 8.250 nan 0.000 0.446 240 H N -0.256 118.795 119.070 -0.031 0.000 2.551 240 H HA 0.039 4.612 4.556 0.028 0.000 0.271 240 H C 0.119 175.359 175.328 -0.147 0.000 0.984 240 H CA 0.192 56.202 56.048 -0.063 0.000 1.164 240 H CB 0.213 29.941 29.762 -0.057 0.000 1.437 240 H HN 0.280 nan 8.280 nan 0.000 0.550 241 N N 1.668 120.342 118.700 -0.042 0.000 2.725 241 N HA -0.173 4.584 4.740 0.028 0.000 0.251 241 N C -0.914 174.512 175.510 -0.140 0.000 1.031 241 N CA 0.550 53.556 53.050 -0.073 0.000 0.720 241 N CB -0.490 37.964 38.487 -0.055 0.000 0.930 241 N HN 0.249 nan 8.380 nan 0.000 0.543 242 K N -0.789 119.506 120.400 -0.175 0.000 2.433 242 K HA 0.513 4.850 4.320 0.028 0.000 0.252 242 K C 0.361 176.881 176.600 -0.134 0.000 1.015 242 K CA -0.364 55.769 56.287 -0.257 0.000 0.860 242 K CB 0.955 33.104 32.500 -0.585 0.000 1.359 242 K HN 0.265 nan 8.250 nan 0.000 0.452 243 T N -2.154 112.337 114.554 -0.104 0.000 2.849 243 T HA 0.128 4.495 4.350 0.028 0.000 0.284 243 T C 1.226 175.910 174.700 -0.028 0.000 1.004 243 T CA -0.130 61.942 62.100 -0.048 0.000 1.021 243 T CB 0.624 69.477 68.868 -0.024 0.000 1.013 243 T HN 0.440 nan 8.240 nan 0.000 0.527 244 T N 1.367 115.916 114.554 -0.010 0.000 2.788 244 T HA -0.055 4.311 4.350 0.028 0.000 0.268 244 T C 2.385 177.095 174.700 0.017 0.000 1.044 244 T CA 1.428 63.530 62.100 0.003 0.000 1.139 244 T CB -0.855 68.011 68.868 -0.004 0.000 0.867 244 T HN 0.806 nan 8.240 nan 0.000 0.454 245 A N 1.397 124.228 122.820 0.018 0.000 1.908 245 A HA -0.197 4.140 4.320 0.028 0.000 0.218 245 A C 2.282 179.900 177.584 0.056 0.000 1.181 245 A CA 1.645 53.704 52.037 0.036 0.000 0.627 245 A CB -0.673 18.349 19.000 0.036 0.000 0.818 245 A HN 0.552 nan 8.150 nan 0.000 0.445 246 Q N -0.635 119.193 119.800 0.047 0.000 2.124 246 Q HA -0.105 4.252 4.340 0.028 0.000 0.202 246 Q C 2.113 178.227 176.000 0.190 0.000 0.977 246 Q CA 1.550 57.404 55.803 0.086 0.000 0.850 246 Q CB -0.322 28.418 28.738 0.003 0.000 0.901 246 Q HN 0.501 nan 8.270 nan 0.000 0.429 247 V N 0.991 120.997 119.914 0.152 0.000 2.343 247 V HA -0.248 3.889 4.120 0.028 0.000 0.247 247 V C 2.098 178.274 176.094 0.137 0.000 1.051 247 V CA 1.497 63.911 62.300 0.191 0.000 1.036 247 V CB -0.420 31.468 31.823 0.109 0.000 0.654 247 V HN 0.362 nan 8.190 nan 0.000 0.451 248 L N -0.866 120.418 121.223 0.101 0.000 2.201 248 L HA -0.135 4.222 4.340 0.028 0.000 0.212 248 L C 2.206 179.166 176.870 0.149 0.000 1.105 248 L CA 1.405 56.319 54.840 0.124 0.000 0.775 248 L CB -0.379 41.729 42.059 0.080 0.000 0.913 248 L HN 0.300 nan 8.230 nan 0.000 0.440 249 I N -0.916 119.712 120.570 0.097 0.000 2.480 249 I HA -0.170 4.017 4.170 0.028 0.000 0.251 249 I C 2.673 178.776 176.117 -0.023 0.000 1.124 249 I CA 0.473 61.797 61.300 0.041 0.000 1.444 249 I CB -0.081 37.930 38.000 0.019 0.000 1.098 249 I HN 0.124 nan 8.210 nan 0.000 0.428 250 R N 1.086 121.571 120.500 -0.025 0.000 2.115 250 R HA -0.189 4.168 4.340 0.028 0.000 0.230 250 R C 2.143 178.394 176.300 -0.081 0.000 1.111 250 R CA 1.366 57.362 56.100 -0.173 0.000 0.976 250 R CB -0.784 29.310 30.300 -0.343 0.000 0.870 250 R HN 0.250 nan 8.270 nan 0.000 0.445 251 F N 2.484 122.360 119.950 -0.122 0.000 2.043 251 F HA -0.102 4.442 4.527 0.028 0.000 0.297 251 F C -1.013 174.732 175.800 -0.092 0.000 1.121 251 F CA 1.376 59.319 58.000 -0.095 0.000 1.199 251 F CB -1.184 37.790 39.000 -0.042 0.000 0.968 251 F HN 0.090 nan 8.300 nan 0.000 0.478 252 P HA -0.186 nan 4.420 nan 0.000 0.218 252 P C 2.010 179.166 177.300 -0.241 0.000 1.149 252 P CA 1.965 64.849 63.100 -0.359 0.000 0.817 252 P CB -0.378 31.205 31.700 -0.194 0.000 0.785 253 M N -0.493 118.995 119.600 -0.187 0.000 2.149 253 M HA -0.179 4.318 4.480 0.028 0.000 0.261 253 M C 2.205 178.401 176.300 -0.174 0.000 1.064 253 M CA 1.843 57.035 55.300 -0.179 0.000 1.102 253 M CB -0.876 31.582 32.600 -0.237 0.000 1.369 253 M HN -0.019 nan 8.290 nan 0.000 0.408 254 Q N -0.261 119.428 119.800 -0.185 0.000 2.482 254 Q HA -0.020 4.337 4.340 0.028 0.000 0.209 254 Q C 1.147 177.057 176.000 -0.149 0.000 0.961 254 Q CA 0.457 56.168 55.803 -0.153 0.000 0.945 254 Q CB 0.119 28.777 28.738 -0.132 0.000 1.012 254 Q HN 0.505 nan 8.270 nan 0.000 0.515 255 R N 0.258 120.639 120.500 -0.199 0.000 2.388 255 R HA 0.077 4.434 4.340 0.028 0.000 0.247 255 R C 0.087 176.301 176.300 -0.143 0.000 0.931 255 R CA -0.067 55.919 56.100 -0.190 0.000 1.082 255 R CB 0.116 30.244 30.300 -0.287 0.000 1.135 255 R HN 0.127 nan 8.270 nan 0.000 0.525 256 N N 0.512 119.138 118.700 -0.124 0.000 2.776 256 N HA -0.149 4.608 4.740 0.028 0.000 0.250 256 N C -1.054 174.403 175.510 -0.090 0.000 1.112 256 N CA 0.601 53.594 53.050 -0.094 0.000 0.733 256 N CB -1.078 37.363 38.487 -0.077 0.000 1.097 256 N HN 0.196 nan 8.380 nan 0.000 0.558 257 L N -0.507 120.652 121.223 -0.107 0.000 2.375 257 L HA 0.605 4.962 4.340 0.028 0.000 0.268 257 L C 0.832 177.666 176.870 -0.060 0.000 1.058 257 L CA -1.253 53.536 54.840 -0.086 0.000 0.803 257 L CB 1.277 43.268 42.059 -0.113 0.000 1.212 257 L HN -0.215 nan 8.230 nan 0.000 0.451 258 V N 1.892 121.793 119.914 -0.022 0.000 2.686 258 V HA 0.393 4.530 4.120 0.028 0.000 0.295 258 V C -0.020 176.096 176.094 0.036 0.000 1.057 258 V CA -0.416 61.899 62.300 0.025 0.000 1.012 258 V CB 2.017 33.879 31.823 0.066 0.000 1.006 258 V HN 0.483 nan 8.190 nan 0.000 0.477 259 V N 5.965 125.906 119.914 0.045 0.000 2.841 259 V HA 0.626 4.763 4.120 0.028 0.000 0.310 259 V C -0.604 175.525 176.094 0.058 0.000 1.090 259 V CA -0.560 61.768 62.300 0.048 0.000 0.930 259 V CB 2.049 33.879 31.823 0.012 0.000 1.014 259 V HN 0.801 nan 8.190 nan 0.000 0.425 260 I N 4.302 124.926 120.570 0.089 0.000 2.925 260 I HA 0.545 4.732 4.170 0.028 0.000 0.296 260 I C -2.603 173.587 176.117 0.122 0.000 1.413 260 I CA -1.756 59.589 61.300 0.074 0.000 0.932 260 I CB 1.298 39.331 38.000 0.056 0.000 1.873 260 I HN 0.373 nan 8.210 nan 0.000 0.619 261 P HA 0.032 nan 4.420 nan 0.000 0.268 261 P C -0.661 176.703 177.300 0.106 0.000 1.205 261 P CA 0.053 63.230 63.100 0.128 0.000 0.771 261 P CB 1.225 33.005 31.700 0.134 0.000 0.858 262 K N 1.915 122.359 120.400 0.072 0.000 2.159 262 K HA 0.485 4.822 4.320 0.028 0.000 0.266 262 K C -0.938 175.660 176.600 -0.003 0.000 0.975 262 K CA -0.398 55.903 56.287 0.023 0.000 0.865 262 K CB 1.003 33.502 32.500 -0.002 0.000 1.087 262 K HN 0.489 nan 8.250 nan 0.000 0.446 263 S N 2.072 117.755 115.700 -0.028 0.000 2.537 263 S HA 0.340 4.827 4.470 0.028 0.000 0.270 263 S C -0.229 174.334 174.600 -0.060 0.000 1.142 263 S CA -0.516 57.661 58.200 -0.038 0.000 0.870 263 S CB 1.196 64.390 63.200 -0.010 0.000 1.112 263 S HN 0.420 nan 8.310 nan 0.000 0.466 264 V N 0.752 120.631 119.914 -0.058 0.000 3.427 264 V HA 0.461 4.598 4.120 0.028 0.000 0.305 264 V C 0.256 176.323 176.094 -0.044 0.000 1.412 264 V CA 0.003 62.269 62.300 -0.057 0.000 1.086 264 V CB 0.039 31.828 31.823 -0.057 0.000 0.964 264 V HN 0.684 nan 8.190 nan 0.000 0.439 265 T N 3.436 117.969 114.554 -0.035 0.000 2.733 265 T HA 0.396 4.763 4.350 0.028 0.000 0.294 265 T C -1.793 172.899 174.700 -0.013 0.000 0.956 265 T CA -0.774 61.313 62.100 -0.022 0.000 0.987 265 T CB 1.713 70.572 68.868 -0.015 0.000 0.920 265 T HN 0.163 nan 8.240 nan 0.000 0.470 266 P HA -0.122 nan 4.420 nan 0.000 0.216 266 P C 1.202 178.513 177.300 0.017 0.000 1.153 266 P CA 1.079 64.176 63.100 -0.005 0.000 0.858 266 P CB 0.285 31.981 31.700 -0.006 0.000 0.789 267 E N -1.034 119.177 120.200 0.019 0.000 2.150 267 E HA -0.113 4.254 4.350 0.028 0.000 0.193 267 E C 2.062 178.690 176.600 0.048 0.000 0.985 267 E CA 0.928 57.348 56.400 0.033 0.000 0.814 267 E CB -0.394 29.319 29.700 0.021 0.000 0.752 267 E HN 0.220 nan 8.360 nan 0.000 0.466 268 R N -0.050 120.475 120.500 0.041 0.000 2.093 268 R HA 0.085 4.442 4.340 0.028 0.000 0.224 268 R C 2.244 178.604 176.300 0.099 0.000 1.101 268 R CA 0.749 56.883 56.100 0.058 0.000 0.979 268 R CB -0.204 30.117 30.300 0.034 0.000 0.877 268 R HN 0.177 nan 8.270 nan 0.000 0.441 269 I N 0.819 121.437 120.570 0.079 0.000 2.208 269 I HA -0.309 3.878 4.170 0.028 0.000 0.245 269 I C 2.559 178.840 176.117 0.273 0.000 1.097 269 I CA 1.480 62.852 61.300 0.120 0.000 1.363 269 I CB -0.366 37.617 38.000 -0.030 0.000 1.051 269 I HN 0.205 nan 8.210 nan 0.000 0.413 270 A N 0.032 122.963 122.820 0.186 0.000 1.898 270 A HA -0.236 4.101 4.320 0.028 0.000 0.216 270 A C 2.361 180.081 177.584 0.226 0.000 1.181 270 A CA 1.651 53.816 52.037 0.213 0.000 0.620 270 A CB -0.605 18.470 19.000 0.126 0.000 0.819 270 A HN 0.490 nan 8.150 nan 0.000 0.442 271 E N 0.164 120.460 120.200 0.161 0.000 2.110 271 E HA -0.230 4.137 4.350 0.028 0.000 0.193 271 E C 1.225 177.917 176.600 0.153 0.000 0.988 271 E CA 1.365 57.842 56.400 0.129 0.000 0.804 271 E CB -0.207 29.541 29.700 0.080 0.000 0.745 271 E HN 0.525 nan 8.360 nan 0.000 0.458 272 N N -0.073 118.747 118.700 0.200 0.000 2.453 272 N HA -0.115 4.642 4.740 0.028 0.000 0.183 272 N C 1.197 176.825 175.510 0.196 0.000 1.041 272 N CA 0.562 53.731 53.050 0.198 0.000 0.900 272 N CB -0.335 38.303 38.487 0.252 0.000 0.961 272 N HN 0.206 nan 8.380 nan 0.000 0.443 273 F N 1.257 121.261 119.950 0.090 0.000 2.615 273 F HA 0.151 4.694 4.527 0.028 0.000 0.297 273 F C 0.600 176.466 175.800 0.111 0.000 1.124 273 F CA 0.394 58.397 58.000 0.004 0.000 1.451 273 F CB 0.294 39.264 39.000 -0.050 0.000 1.103 273 F HN -0.209 nan 8.300 nan 0.000 0.569 274 K N 1.141 121.636 120.400 0.158 0.000 2.502 274 K HA 0.187 4.524 4.320 0.028 0.000 0.244 274 K C 0.302 176.950 176.600 0.082 0.000 1.249 274 K CA 0.078 56.446 56.287 0.135 0.000 1.193 274 K CB 0.154 32.736 32.500 0.138 0.000 1.674 274 K HN 0.165 nan 8.250 nan 0.000 0.302 275 V N -2.708 117.172 119.914 -0.057 0.000 3.252 275 V HA 0.223 4.360 4.120 0.028 0.000 0.320 275 V C 0.388 176.263 176.094 -0.365 0.000 1.459 275 V CA -0.239 61.995 62.300 -0.111 0.000 1.095 275 V CB -0.627 31.023 31.823 -0.287 0.000 0.997 275 V HN 0.289 nan 8.190 nan 0.000 0.469 276 F N 2.243 122.151 119.950 -0.070 0.000 2.695 276 F HA 0.354 4.898 4.527 0.028 0.000 0.303 276 F C 1.426 177.208 175.800 -0.030 0.000 1.091 276 F CA 0.184 58.118 58.000 -0.110 0.000 1.300 276 F CB 0.552 39.453 39.000 -0.165 0.000 1.071 276 F HN 0.390 nan 8.300 nan 0.000 0.578 277 D N -0.306 120.213 120.400 0.198 0.000 2.501 277 D HA 0.103 4.760 4.640 0.028 0.000 0.224 277 D C -0.056 176.403 176.300 0.265 0.000 1.202 277 D CA -0.080 54.034 54.000 0.190 0.000 0.829 277 D CB -0.562 40.340 40.800 0.170 0.000 1.023 277 D HN 0.179 nan 8.370 nan 0.000 0.499 278 F N -0.931 119.006 119.950 -0.022 0.000 2.685 278 F HA 0.788 5.332 4.527 0.028 0.000 0.315 278 F C -1.486 174.271 175.800 -0.072 0.000 1.126 278 F CA -1.464 56.520 58.000 -0.027 0.000 0.950 278 F CB 1.437 40.422 39.000 -0.026 0.000 1.360 278 F HN -0.185 nan 8.300 nan 0.000 0.469 279 E N 1.724 121.802 120.200 -0.204 0.000 2.292 279 E HA 0.561 4.928 4.350 0.028 0.000 0.272 279 E C -1.787 174.655 176.600 -0.262 0.000 0.881 279 E CA -0.829 55.370 56.400 -0.335 0.000 0.754 279 E CB 2.045 31.674 29.700 -0.119 0.000 1.201 279 E HN 0.827 nan 8.360 nan 0.000 0.425 280 L N 3.126 124.148 121.223 -0.335 0.000 2.380 280 L HA 0.271 4.628 4.340 0.028 0.000 0.273 280 L C 0.639 177.500 176.870 -0.015 0.000 1.138 280 L CA -0.402 54.340 54.840 -0.164 0.000 0.832 280 L CB 1.076 43.056 42.059 -0.131 0.000 1.124 280 L HN 0.612 nan 8.230 nan 0.000 0.454 281 S N 0.808 116.563 115.700 0.093 0.000 2.608 281 S HA 0.021 4.508 4.470 0.028 0.000 0.261 281 S C 1.248 175.868 174.600 0.034 0.000 1.314 281 S CA -0.059 58.181 58.200 0.067 0.000 0.992 281 S CB 1.437 64.691 63.200 0.090 0.000 0.935 281 S HN 0.678 nan 8.310 nan 0.000 0.564 282 S N 0.025 115.737 115.700 0.020 0.000 2.370 282 S HA -0.246 4.241 4.470 0.028 0.000 0.226 282 S C 1.970 176.577 174.600 0.012 0.000 1.033 282 S CA 1.867 60.073 58.200 0.011 0.000 1.011 282 S CB -0.816 62.386 63.200 0.004 0.000 0.852 282 S HN 0.823 nan 8.310 nan 0.000 0.457 283 Q N 0.156 119.965 119.800 0.016 0.000 2.084 283 Q HA -0.161 4.195 4.340 0.028 0.000 0.202 283 Q C 1.523 177.524 176.000 0.002 0.000 0.978 283 Q CA 1.945 57.753 55.803 0.008 0.000 0.844 283 Q CB -0.257 28.491 28.738 0.015 0.000 0.898 283 Q HN 0.538 nan 8.270 nan 0.000 0.426 284 D N -0.047 120.370 120.400 0.028 0.000 2.123 284 D HA -0.190 4.467 4.640 0.028 0.000 0.196 284 D C 1.916 178.197 176.300 -0.032 0.000 0.992 284 D CA 1.172 55.183 54.000 0.018 0.000 0.833 284 D CB -0.107 40.747 40.800 0.090 0.000 0.954 284 D HN 0.330 nan 8.370 nan 0.000 0.455 285 M N 0.442 120.050 119.600 0.014 0.000 2.086 285 M HA -0.101 4.396 4.480 0.028 0.000 0.261 285 M C 2.258 178.576 176.300 0.029 0.000 1.067 285 M CA 1.212 56.555 55.300 0.072 0.000 1.116 285 M CB -1.347 31.306 32.600 0.089 0.000 1.348 285 M HN -0.042 nan 8.290 nan 0.000 0.407 286 T N 0.434 114.982 114.554 -0.010 0.000 2.788 286 T HA -0.104 4.263 4.350 0.028 0.000 0.268 286 T C 1.826 176.454 174.700 -0.119 0.000 1.044 286 T CA 1.859 63.937 62.100 -0.036 0.000 1.139 286 T CB -0.292 68.561 68.868 -0.025 0.000 0.867 286 T HN 0.412 nan 8.240 nan 0.000 0.454 287 T N 2.358 116.813 114.554 -0.165 0.000 2.708 287 T HA 0.048 4.414 4.350 0.028 0.000 0.266 287 T C 1.981 176.262 174.700 -0.700 0.000 1.037 287 T CA 0.866 62.777 62.100 -0.315 0.000 1.146 287 T CB -0.447 68.302 68.868 -0.198 0.000 0.865 287 T HN 0.239 nan 8.240 nan 0.000 0.435 288 L N 0.444 121.319 121.223 -0.581 0.000 2.083 288 L HA -0.043 4.314 4.340 0.028 0.000 0.209 288 L C 2.419 178.986 176.870 -0.506 0.000 1.083 288 L CA 1.024 55.400 54.840 -0.773 0.000 0.752 288 L CB -0.573 40.907 42.059 -0.964 0.000 0.899 288 L HN 0.251 nan 8.230 nan 0.000 0.433 289 L N -0.481 120.638 121.223 -0.174 0.000 2.131 289 L HA -0.198 4.159 4.340 0.028 0.000 0.210 289 L C 2.727 179.577 176.870 -0.032 0.000 1.092 289 L CA 1.402 56.263 54.840 0.036 0.000 0.759 289 L CB -0.578 41.532 42.059 0.085 0.000 0.903 289 L HN 0.402 nan 8.230 nan 0.000 0.435 290 S N -1.339 114.256 115.700 -0.175 0.000 2.507 290 S HA -0.146 4.341 4.470 0.028 0.000 0.235 290 S C 1.560 176.216 174.600 0.093 0.000 0.988 290 S CA 0.455 58.612 58.200 -0.072 0.000 0.944 290 S CB -0.423 62.717 63.200 -0.099 0.000 0.762 290 S HN 0.384 nan 8.310 nan 0.000 0.526 291 Y N 1.982 122.337 120.300 0.090 0.000 2.529 291 Y HA 0.381 4.948 4.550 0.028 0.000 0.290 291 Y C 0.955 176.991 175.900 0.226 0.000 1.177 291 Y CA -1.670 56.522 58.100 0.152 0.000 1.305 291 Y CB -1.545 37.032 38.460 0.195 0.000 1.047 291 Y HN 0.335 nan 8.280 nan 0.000 0.522 292 N N 1.908 120.790 118.700 0.304 0.000 2.356 292 N HA -0.063 4.694 4.740 0.028 0.000 0.252 292 N C 0.444 176.082 175.510 0.212 0.000 1.241 292 N CA 0.431 53.644 53.050 0.270 0.000 0.861 292 N CB 0.429 39.018 38.487 0.170 0.000 1.075 292 N HN 0.275 nan 8.380 nan 0.000 0.461 293 R N 1.651 122.289 120.500 0.230 0.000 2.566 293 R HA 0.282 4.639 4.340 0.028 0.000 0.388 293 R C -0.436 175.983 176.300 0.198 0.000 0.989 293 R CA -0.601 55.584 56.100 0.142 0.000 1.164 293 R CB -0.193 30.117 30.300 0.016 0.000 1.459 293 R HN 0.494 nan 8.270 nan 0.000 0.553 294 N N 0.850 119.678 118.700 0.212 0.000 2.727 294 N HA -0.213 4.544 4.740 0.028 0.000 0.249 294 N C -1.300 174.365 175.510 0.259 0.000 1.048 294 N CA 1.069 54.228 53.050 0.182 0.000 0.714 294 N CB -0.896 37.669 38.487 0.129 0.000 0.959 294 N HN 0.421 nan 8.380 nan 0.000 0.544 295 W N 1.872 123.263 121.300 0.152 0.000 2.283 295 W HA 0.353 5.031 4.660 0.030 0.000 0.317 295 W C 0.442 177.110 176.519 0.248 0.000 1.042 295 W CA -0.888 56.569 57.345 0.186 0.000 1.348 295 W CB 0.419 30.002 29.460 0.206 0.000 1.216 295 W HN 0.017 nan 8.180 nan 0.000 0.404 296 R N 5.119 125.478 120.500 -0.235 0.000 2.294 296 R HA 0.320 4.677 4.340 0.028 0.000 0.319 296 R C 0.666 176.731 176.300 -0.392 0.000 0.984 296 R CA -0.065 55.879 56.100 -0.259 0.000 0.861 296 R CB 1.345 31.505 30.300 -0.233 0.000 1.104 296 R HN 0.545 nan 8.270 nan 0.000 0.451 297 V N 0.901 120.665 119.914 -0.249 0.000 3.125 297 V HA 0.207 4.344 4.120 0.028 0.000 0.249 297 V C 0.377 176.698 176.094 0.378 0.000 1.113 297 V CA 0.243 62.510 62.300 -0.055 0.000 1.106 297 V CB 0.270 32.043 31.823 -0.083 0.000 0.768 297 V HN 0.584 nan 8.190 nan 0.000 0.468 298 C N 2.930 122.471 119.300 0.401 0.000 2.206 298 C HA 0.892 5.369 4.460 0.028 0.000 0.324 298 C C 0.465 175.735 174.990 0.468 0.000 1.120 298 C CA 0.101 59.468 59.018 0.582 0.000 1.546 298 C CB -1.104 27.098 27.740 0.770 0.000 2.023 298 C HN 0.791 nan 8.230 nan 0.000 0.448 299 A N 3.787 126.750 122.820 0.238 0.000 2.541 299 A HA 0.573 4.910 4.320 0.028 0.000 0.285 299 A C -1.334 176.269 177.584 0.030 0.000 1.058 299 A CA -0.356 51.854 52.037 0.289 0.000 0.886 299 A CB 0.353 19.549 19.000 0.327 0.000 1.411 299 A HN 0.595 nan 8.150 nan 0.000 0.403 300 L N 2.953 124.147 121.223 -0.048 0.000 2.289 300 L HA 0.492 4.849 4.340 0.028 0.000 0.285 300 L C 1.123 177.913 176.870 -0.133 0.000 1.049 300 L CA -0.667 54.049 54.840 -0.206 0.000 0.804 300 L CB 1.316 43.229 42.059 -0.244 0.000 1.195 300 L HN 0.789 nan 8.230 nan 0.000 0.428 301 L N 3.270 124.396 121.223 -0.163 0.000 2.083 301 L HA -0.123 4.234 4.340 0.028 0.000 0.209 301 L C 2.306 179.077 176.870 -0.164 0.000 1.083 301 L CA 2.169 56.921 54.840 -0.146 0.000 0.752 301 L CB -0.529 41.461 42.059 -0.114 0.000 0.899 301 L HN 0.928 nan 8.230 nan 0.000 0.433 302 S N -2.702 112.902 115.700 -0.160 0.000 2.469 302 S HA -0.168 4.319 4.470 0.028 0.000 0.238 302 S C 1.716 176.229 174.600 -0.146 0.000 0.998 302 S CA 0.994 59.106 58.200 -0.146 0.000 0.957 302 S CB -1.369 61.740 63.200 -0.151 0.000 0.764 302 S HN 0.538 nan 8.310 nan 0.000 0.514 303 C N 2.312 121.523 119.300 -0.149 0.000 2.906 303 C HA 0.278 4.755 4.460 0.028 0.000 0.274 303 C C 2.672 177.508 174.990 -0.257 0.000 1.257 303 C CA 0.189 59.150 59.018 -0.095 0.000 1.695 303 C CB -1.301 26.457 27.740 0.030 0.000 1.958 303 C HN 0.833 nan 8.230 nan 0.000 0.619 304 T N -2.421 111.841 114.554 -0.487 0.000 3.072 304 T HA -0.052 4.315 4.350 0.028 0.000 0.266 304 T C 1.408 175.948 174.700 -0.267 0.000 1.127 304 T CA 1.288 62.889 62.100 -0.833 0.000 1.107 304 T CB -0.230 68.298 68.868 -0.567 0.000 0.910 304 T HN 0.356 nan 8.240 nan 0.000 0.513 305 S N 0.191 115.825 115.700 -0.110 0.000 2.556 305 S HA 0.129 4.616 4.470 0.028 0.000 0.216 305 S C 0.462 175.084 174.600 0.038 0.000 0.970 305 S CA -0.588 57.603 58.200 -0.016 0.000 0.912 305 S CB -0.351 62.819 63.200 -0.049 0.000 0.790 305 S HN 0.656 nan 8.310 nan 0.000 0.504 306 H N 3.305 122.367 119.070 -0.015 0.000 2.848 306 H HA 0.059 4.629 4.556 0.024 0.000 0.341 306 H C 1.363 176.728 175.328 0.062 0.000 1.060 306 H CA 0.672 56.737 56.048 0.028 0.000 1.444 306 H CB 0.772 30.573 29.762 0.064 0.000 1.446 306 H HN 0.263 nan 8.280 nan 0.000 0.583 307 K N 3.112 123.528 120.400 0.027 0.000 2.218 307 K HA -0.143 4.194 4.320 0.028 0.000 0.205 307 K C -0.027 176.700 176.600 0.212 0.000 1.046 307 K CA 1.870 58.215 56.287 0.096 0.000 0.933 307 K CB 0.285 32.775 32.500 -0.016 0.000 0.728 307 K HN 0.418 nan 8.250 nan 0.000 0.454 308 D N -0.104 120.549 120.400 0.422 0.000 2.402 308 D HA 0.002 4.658 4.640 0.028 0.000 0.216 308 D C -0.597 175.671 176.300 -0.053 0.000 1.128 308 D CA -0.364 53.697 54.000 0.101 0.000 0.833 308 D CB -0.178 40.629 40.800 0.012 0.000 0.971 308 D HN 0.170 nan 8.370 nan 0.000 0.503 309 Y N 3.566 123.820 120.300 -0.077 0.000 2.805 309 Y HA -0.002 4.563 4.550 0.025 0.000 0.331 309 Y C -1.269 174.412 175.900 -0.364 0.000 1.241 309 Y CA -1.010 56.936 58.100 -0.255 0.000 1.546 309 Y CB 0.961 39.285 38.460 -0.227 0.000 1.248 309 Y HN -0.057 nan 8.280 nan 0.000 0.559 310 P HA -0.036 nan 4.420 nan 0.000 0.235 310 P C 0.150 177.060 177.300 -0.649 0.000 1.177 310 P CA 0.942 63.522 63.100 -0.866 0.000 0.785 310 P CB 0.251 31.387 31.700 -0.939 0.000 0.885 311 F N -1.175 118.329 119.950 -0.743 0.000 2.647 311 F HA 0.223 4.771 4.527 0.034 0.000 0.300 311 F C 2.066 177.838 175.800 -0.046 0.000 1.106 311 F CA -0.542 57.262 58.000 -0.328 0.000 1.313 311 F CB -0.956 37.873 39.000 -0.284 0.000 1.007 311 F HN -0.026 nan 8.300 nan 0.000 0.536 312 H N -0.341 118.887 119.070 0.263 0.000 2.403 312 H HA 0.057 4.629 4.556 0.026 0.000 0.298 312 H C 0.902 176.317 175.328 0.144 0.000 1.059 312 H CA 0.649 56.836 56.048 0.231 0.000 1.363 312 H CB 0.086 29.964 29.762 0.193 0.000 1.410 312 H HN 0.116 nan 8.280 nan 0.000 0.528 313 E N 1.347 121.668 120.200 0.201 0.000 2.404 313 E HA -0.067 4.300 4.350 0.028 0.000 0.261 313 E C 1.311 178.009 176.600 0.163 0.000 1.074 313 E CA 0.055 56.526 56.400 0.120 0.000 0.917 313 E CB 1.166 30.862 29.700 -0.008 0.000 0.965 313 E HN 0.453 nan 8.360 nan 0.000 0.433 314 E N 1.572 121.880 120.200 0.179 0.000 2.085 314 E HA -0.175 4.192 4.350 0.028 0.000 0.194 314 E C 0.174 176.982 176.600 0.347 0.000 0.994 314 E CA 1.225 57.774 56.400 0.249 0.000 0.801 314 E CB 0.152 30.027 29.700 0.292 0.000 0.743 314 E HN 0.374 nan 8.360 nan 0.000 0.453 315 F N 0.000 120.028 119.950 0.131 0.000 2.286 315 F HA 0.000 4.546 4.527 0.031 0.000 0.279 315 F CA 0.000 58.071 58.000 0.118 0.000 1.383 315 F CB 0.000 39.014 39.000 0.023 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574