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 3hyt_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKLTIGLIGN PNSGKTTLFN QLTGSRQRVX XXXXXXXXRK EGQFSTTDHQ DATA SEQUENCE VTLVDLPGTY SLTXXXXXXS LDEQIACHYI LSGDADLLIN VVDASNLERN DATA SEQUENCE LYLTLQLLEL GIPCIVALNM LDIAEKQNIR IEIDALSARL GCPVIPLVST DATA SEQUENCE RGRGIEALKL AIDRYKANEN VELVHYAQPL LNEADSLAKV MPSDIPLKQR DATA SEQUENCE RWLGLQMLEG DIYSRAYAGE ASQHLDAALA RLRNEMDDPA LHIADARYQC DATA SEQUENCE IAAICDVVS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.670 176.600 0.117 0.000 0.988 2 K CA 0.000 56.356 56.287 0.115 0.000 0.838 2 K CB 0.000 32.636 32.500 0.227 0.000 1.064 3 K N 4.221 124.649 120.400 0.046 0.000 2.276 3 K HA 0.583 4.901 4.320 -0.003 0.000 0.285 3 K C -0.124 176.442 176.600 -0.056 0.000 1.062 3 K CA -0.262 56.020 56.287 -0.009 0.000 0.918 3 K CB 0.317 32.807 32.500 -0.017 0.000 1.055 3 K HN 0.472 nan 8.250 nan 0.000 0.477 4 L N 2.039 123.186 121.223 -0.128 0.000 2.346 4 L HA 0.613 4.951 4.340 -0.003 0.000 0.274 4 L C 0.507 177.276 176.870 -0.169 0.000 1.007 4 L CA -1.062 53.653 54.840 -0.209 0.000 0.818 4 L CB 2.668 44.496 42.059 -0.385 0.000 1.284 4 L HN 0.900 nan 8.230 nan 0.000 0.424 5 T N 0.823 115.298 114.554 -0.133 0.000 2.791 5 T HA 0.677 5.025 4.350 -0.003 0.000 0.288 5 T C -0.546 174.123 174.700 -0.052 0.000 0.999 5 T CA -0.501 61.561 62.100 -0.065 0.000 0.952 5 T CB 0.628 69.491 68.868 -0.007 0.000 0.938 5 T HN 0.305 nan 8.240 nan 0.000 0.444 6 I N 2.821 123.379 120.570 -0.020 0.000 2.404 6 I HA 0.602 4.770 4.170 -0.003 0.000 0.293 6 I C 0.810 176.986 176.117 0.098 0.000 0.992 6 I CA -1.131 60.177 61.300 0.013 0.000 1.149 6 I CB 1.956 39.955 38.000 -0.001 0.000 1.315 6 I HN 0.873 nan 8.210 nan 0.000 0.446 7 G N 6.443 115.314 108.800 0.118 0.000 2.343 7 G HA2 0.633 4.591 3.960 -0.003 0.000 0.319 7 G HA3 0.633 4.591 3.960 -0.003 0.000 0.319 7 G C -0.711 174.219 174.900 0.050 0.000 1.126 7 G CA -0.570 44.584 45.100 0.091 0.000 0.889 7 G HN 0.460 nan 8.290 nan 0.000 0.457 8 L N 2.629 123.868 121.223 0.027 0.000 2.278 8 L HA 0.452 4.790 4.340 -0.003 0.000 0.287 8 L C 0.018 176.873 176.870 -0.025 0.000 1.072 8 L CA -0.355 54.498 54.840 0.022 0.000 0.819 8 L CB 1.050 43.142 42.059 0.055 0.000 1.176 8 L HN 0.405 nan 8.230 nan 0.000 0.435 9 I N 2.815 123.377 120.570 -0.013 0.000 2.465 9 I HA 0.847 5.015 4.170 -0.003 0.000 0.291 9 I C -0.062 176.044 176.117 -0.019 0.000 1.014 9 I CA -0.019 61.268 61.300 -0.023 0.000 1.093 9 I CB 1.664 39.660 38.000 -0.007 0.000 1.267 9 I HN 0.597 nan 8.210 nan 0.000 0.431 10 G N 4.699 113.478 108.800 -0.034 0.000 2.559 10 G HA2 0.225 4.183 3.960 -0.003 0.000 0.291 10 G HA3 0.225 4.183 3.960 -0.003 0.000 0.291 10 G C -1.595 173.259 174.900 -0.076 0.000 1.424 10 G CA -0.892 44.188 45.100 -0.034 0.000 0.786 10 G HN 0.526 nan 8.290 nan 0.000 0.485 11 N N 0.665 119.315 118.700 -0.083 0.000 2.344 11 N HA 0.274 5.012 4.740 -0.003 0.000 0.236 11 N C -2.366 172.990 175.510 -0.257 0.000 1.279 11 N CA -0.671 52.250 53.050 -0.216 0.000 0.882 11 N CB 0.175 38.600 38.487 -0.105 0.000 1.110 11 N HN 0.143 nan 8.380 nan 0.000 0.436 12 P HA 0.041 nan 4.420 nan 0.000 0.266 12 P C -0.311 176.910 177.300 -0.133 0.000 1.195 12 P CA 0.313 63.255 63.100 -0.264 0.000 0.768 12 P CB 0.295 31.806 31.700 -0.315 0.000 0.838 13 N N 0.303 118.956 118.700 -0.078 0.000 2.738 13 N HA -0.143 4.595 4.740 -0.003 0.000 0.249 13 N C 0.421 175.919 175.510 -0.021 0.000 1.047 13 N CA 1.328 54.357 53.050 -0.035 0.000 0.707 13 N CB -1.497 36.984 38.487 -0.010 0.000 0.937 13 N HN 0.522 nan 8.380 nan 0.000 0.545 14 S N -2.418 113.264 115.700 -0.030 0.000 2.502 14 S HA 0.420 4.888 4.470 -0.003 0.000 0.215 14 S C 1.312 175.906 174.600 -0.010 0.000 1.009 14 S CA 0.792 58.984 58.200 -0.014 0.000 0.908 14 S CB 1.177 64.367 63.200 -0.016 0.000 0.801 14 S HN 1.012 nan 8.310 nan 0.000 0.505 15 G N 1.215 110.006 108.800 -0.015 0.000 2.145 15 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.145 15 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.145 15 G C 0.527 175.426 174.900 -0.002 0.000 1.017 15 G CA 0.129 45.225 45.100 -0.007 0.000 0.682 15 G HN 0.372 nan 8.290 nan 0.000 0.504 16 K N 0.125 120.519 120.400 -0.011 0.000 2.020 16 K HA -0.047 4.271 4.320 -0.003 0.000 0.212 16 K C 2.686 179.309 176.600 0.037 0.000 1.050 16 K CA 2.409 58.697 56.287 0.000 0.000 0.929 16 K CB -0.428 32.050 32.500 -0.037 0.000 0.714 16 K HN 0.350 nan 8.250 nan 0.000 0.443 17 T N 0.239 114.795 114.554 0.003 0.000 2.788 17 T HA -0.122 4.226 4.350 -0.003 0.000 0.268 17 T C 1.813 176.574 174.700 0.101 0.000 1.044 17 T CA 1.764 63.882 62.100 0.029 0.000 1.139 17 T CB -0.494 68.351 68.868 -0.038 0.000 0.867 17 T HN 0.297 nan 8.240 nan 0.000 0.454 18 T N 2.543 117.125 114.554 0.048 0.000 2.665 18 T HA -0.096 4.252 4.350 -0.003 0.000 0.268 18 T C 1.875 176.593 174.700 0.031 0.000 1.035 18 T CA 1.114 63.234 62.100 0.034 0.000 1.151 18 T CB -0.520 68.355 68.868 0.011 0.000 0.862 18 T HN 0.140 nan 8.240 nan 0.000 0.438 19 L N 0.454 121.694 121.223 0.030 0.000 2.093 19 L HA 0.134 4.472 4.340 -0.003 0.000 0.208 19 L C 2.019 178.884 176.870 -0.009 0.000 1.085 19 L CA 1.425 56.261 54.840 -0.007 0.000 0.755 19 L CB -0.888 41.166 42.059 -0.008 0.000 0.904 19 L HN 0.245 nan 8.230 nan 0.000 0.435 20 F N 0.544 120.449 119.950 -0.075 0.000 2.095 20 F HA -0.279 4.247 4.527 -0.001 0.000 0.298 20 F C 2.216 177.975 175.800 -0.069 0.000 1.104 20 F CA 2.035 59.996 58.000 -0.065 0.000 1.232 20 F CB -0.319 38.659 39.000 -0.038 0.000 0.987 20 F HN 0.252 nan 8.300 nan 0.000 0.475 21 N N 0.224 118.998 118.700 0.122 0.000 2.188 21 N HA -0.152 4.586 4.740 -0.003 0.000 0.184 21 N C 1.797 177.257 175.510 -0.083 0.000 1.018 21 N CA 1.260 54.328 53.050 0.030 0.000 0.858 21 N CB -0.544 37.993 38.487 0.083 0.000 0.989 21 N HN 0.521 nan 8.380 nan 0.000 0.426 22 Q N 0.148 119.891 119.800 -0.094 0.000 2.119 22 Q HA 0.041 4.379 4.340 -0.003 0.000 0.201 22 Q C 2.012 177.880 176.000 -0.219 0.000 0.972 22 Q CA 0.737 56.464 55.803 -0.126 0.000 0.847 22 Q CB 0.031 28.706 28.738 -0.104 0.000 0.903 22 Q HN 0.355 nan 8.270 nan 0.000 0.433 23 L N -0.256 120.760 121.223 -0.345 0.000 2.095 23 L HA -0.103 4.235 4.340 -0.003 0.000 0.204 23 L C 2.501 179.090 176.870 -0.468 0.000 1.080 23 L CA 1.553 56.031 54.840 -0.604 0.000 0.759 23 L CB -0.254 41.215 42.059 -0.983 0.000 0.914 23 L HN 0.363 nan 8.230 nan 0.000 0.439 24 T N -4.613 109.710 114.554 -0.386 0.000 3.023 24 T HA 0.342 4.690 4.350 -0.003 0.000 0.249 24 T C 1.387 176.003 174.700 -0.140 0.000 1.050 24 T CA 0.478 62.426 62.100 -0.254 0.000 1.088 24 T CB 0.572 69.155 68.868 -0.476 0.000 0.946 24 T HN 0.430 nan 8.240 nan 0.000 0.480 25 G N 1.963 110.686 108.800 -0.129 0.000 2.557 25 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.292 25 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.292 25 G C 1.192 176.078 174.900 -0.024 0.000 1.162 25 G CA 1.456 46.521 45.100 -0.059 0.000 0.964 25 G HN 1.420 nan 8.290 nan 0.000 0.541 26 S N 0.139 115.834 115.700 -0.009 0.000 2.540 26 S HA 0.286 4.754 4.470 -0.003 0.000 0.218 26 S C 1.206 175.816 174.600 0.018 0.000 0.977 26 S CA 0.672 58.879 58.200 0.013 0.000 0.918 26 S CB 0.335 63.542 63.200 0.013 0.000 0.806 26 S HN 0.684 nan 8.310 nan 0.000 0.496 27 R N 2.808 123.310 120.500 0.003 0.000 4.902 27 R HA 0.192 4.530 4.340 -0.003 0.000 0.201 27 R C -0.139 176.174 176.300 0.022 0.000 2.020 27 R CA 0.082 56.188 56.100 0.010 0.000 1.674 27 R CB -0.545 29.759 30.300 0.006 0.000 1.349 27 R HN 0.699 nan 8.270 nan 0.000 0.813 28 Q N -1.593 118.243 119.800 0.060 0.000 2.345 28 Q HA 0.719 5.057 4.340 -0.003 0.000 0.275 28 Q C -0.864 175.213 176.000 0.127 0.000 1.063 28 Q CA -1.110 54.776 55.803 0.139 0.000 0.819 28 Q CB 1.618 30.509 28.738 0.254 0.000 1.356 28 Q HN 0.208 nan 8.270 nan 0.000 0.418 29 R N 0.564 121.146 120.500 0.137 0.000 2.795 29 R HA 0.872 5.210 4.340 -0.003 0.000 0.275 29 R C -1.227 175.114 176.300 0.069 0.000 0.981 29 R CA -0.371 55.780 56.100 0.085 0.000 0.917 29 R CB 1.634 31.972 30.300 0.063 0.000 1.202 29 R HN 0.531 nan 8.270 nan 0.000 0.469 41 K N 2.930 123.242 120.400 -0.145 0.000 2.559 41 K HA 0.301 4.619 4.320 -0.003 0.000 0.249 41 K C -1.154 175.399 176.600 -0.078 0.000 0.958 41 K CA -0.370 55.813 56.287 -0.173 0.000 0.901 41 K CB 1.354 33.611 32.500 -0.405 0.000 1.124 41 K HN 0.483 nan 8.250 nan 0.000 0.437 42 E N 1.609 121.885 120.200 0.128 0.000 2.202 42 E HA 0.490 4.838 4.350 -0.003 0.000 0.272 42 E C -0.373 176.471 176.600 0.408 0.000 0.951 42 E CA -0.948 55.612 56.400 0.267 0.000 0.813 42 E CB 2.025 31.812 29.700 0.146 0.000 1.151 42 E HN 0.728 nan 8.360 nan 0.000 0.398 43 G N 1.122 110.128 108.800 0.343 0.000 2.733 43 G HA2 0.424 4.382 3.960 -0.003 0.000 0.288 43 G HA3 0.424 4.382 3.960 -0.003 0.000 0.288 43 G C -1.280 173.638 174.900 0.031 0.000 1.373 43 G CA -0.457 44.690 45.100 0.078 0.000 0.895 43 G HN 0.249 nan 8.290 nan 0.000 0.479 44 Q N -0.273 119.532 119.800 0.009 0.000 2.323 44 Q HA 0.562 4.900 4.340 -0.003 0.000 0.271 44 Q C -1.523 174.536 176.000 0.099 0.000 1.048 44 Q CA -0.562 55.248 55.803 0.011 0.000 0.792 44 Q CB 2.631 31.369 28.738 -0.001 0.000 1.280 44 Q HN 0.697 nan 8.270 nan 0.000 0.441 45 F N -1.167 118.735 119.950 -0.081 0.000 2.641 45 F HA 0.700 5.224 4.527 -0.005 0.000 0.308 45 F C -0.756 175.023 175.800 -0.036 0.000 1.105 45 F CA -0.982 56.977 58.000 -0.069 0.000 0.964 45 F CB 1.177 40.118 39.000 -0.098 0.000 1.294 45 F HN 0.346 nan 8.300 nan 0.000 0.442 46 S N 1.043 116.773 115.700 0.050 0.000 2.593 46 S HA 0.802 5.270 4.470 -0.003 0.000 0.297 46 S C -0.531 174.119 174.600 0.083 0.000 1.112 46 S CA -0.156 58.026 58.200 -0.030 0.000 1.043 46 S CB 1.911 65.109 63.200 -0.004 0.000 1.054 46 S HN 1.121 nan 8.310 nan 0.000 0.516 47 T N -0.372 114.200 114.554 0.030 0.000 2.762 47 T HA 0.429 4.777 4.350 -0.003 0.000 0.272 47 T C 1.237 175.950 174.700 0.022 0.000 0.982 47 T CA -0.123 62.025 62.100 0.080 0.000 1.013 47 T CB 0.788 69.731 68.868 0.125 0.000 1.309 47 T HN 0.620 nan 8.240 nan 0.000 0.572 48 T N 1.218 115.780 114.554 0.013 0.000 2.788 48 T HA -0.019 4.329 4.350 -0.003 0.000 0.268 48 T C 0.705 175.351 174.700 -0.090 0.000 1.044 48 T CA 1.404 63.488 62.100 -0.025 0.000 1.139 48 T CB -0.200 68.659 68.868 -0.014 0.000 0.867 48 T HN 0.542 nan 8.240 nan 0.000 0.454 49 D N -0.724 119.566 120.400 -0.185 0.000 2.454 49 D HA 0.169 4.807 4.640 -0.003 0.000 0.219 49 D C 0.167 176.154 176.300 -0.521 0.000 1.081 49 D CA 0.275 54.033 54.000 -0.405 0.000 0.867 49 D CB 0.449 40.886 40.800 -0.604 0.000 1.054 49 D HN 0.467 nan 8.370 nan 0.000 0.500 50 H N -0.621 118.434 119.070 -0.024 0.000 2.821 50 H HA 0.466 5.022 4.556 0.001 0.000 0.373 50 H C -0.786 174.476 175.328 -0.109 0.000 1.165 50 H CA -0.939 55.073 56.048 -0.059 0.000 1.154 50 H CB 1.633 31.353 29.762 -0.070 0.000 1.765 50 H HN -0.303 nan 8.280 nan 0.000 0.549 51 Q N 1.793 121.602 119.800 0.015 0.000 2.340 51 Q HA 0.405 4.743 4.340 -0.003 0.000 0.259 51 Q C -1.655 174.238 176.000 -0.179 0.000 0.964 51 Q CA -0.644 55.104 55.803 -0.092 0.000 0.900 51 Q CB 0.911 29.614 28.738 -0.058 0.000 1.228 51 Q HN 0.491 nan 8.270 nan 0.000 0.449 52 V N 4.160 123.842 119.914 -0.388 0.000 2.435 52 V HA 0.479 4.597 4.120 -0.003 0.000 0.290 52 V C -0.124 175.729 176.094 -0.401 0.000 1.030 52 V CA -0.660 61.331 62.300 -0.517 0.000 0.881 52 V CB 1.856 33.078 31.823 -1.001 0.000 0.983 52 V HN 0.853 nan 8.190 nan 0.000 0.445 53 T N 6.348 120.778 114.554 -0.208 0.000 2.743 53 T HA 0.500 4.848 4.350 -0.003 0.000 0.292 53 T C -0.487 174.213 174.700 0.000 0.000 0.972 53 T CA -0.129 61.926 62.100 -0.075 0.000 0.967 53 T CB 0.807 69.664 68.868 -0.019 0.000 0.926 53 T HN 0.363 nan 8.240 nan 0.000 0.459 54 L N 5.652 126.931 121.223 0.094 0.000 2.295 54 L HA 0.631 4.969 4.340 -0.003 0.000 0.285 54 L C -0.793 176.268 176.870 0.319 0.000 1.035 54 L CA -0.398 54.572 54.840 0.216 0.000 0.806 54 L CB 1.293 43.523 42.059 0.286 0.000 1.214 54 L HN 0.382 nan 8.230 nan 0.000 0.426 55 V N 3.952 124.004 119.914 0.229 0.000 2.384 55 V HA 0.319 4.437 4.120 -0.003 0.000 0.287 55 V C -0.668 175.432 176.094 0.010 0.000 1.020 55 V CA -0.710 61.655 62.300 0.108 0.000 0.850 55 V CB 1.539 33.340 31.823 -0.037 0.000 0.987 55 V HN 0.659 nan 8.190 nan 0.000 0.436 56 D N 5.094 125.402 120.400 -0.153 0.000 2.441 56 D HA 0.347 4.985 4.640 -0.003 0.000 0.221 56 D C -0.035 176.100 176.300 -0.276 0.000 1.156 56 D CA -0.039 53.783 54.000 -0.298 0.000 0.896 56 D CB 0.442 40.778 40.800 -0.773 0.000 1.028 56 D HN 0.377 nan 8.370 nan 0.000 0.509 57 L N 3.931 125.014 121.223 -0.233 0.000 2.464 57 L HA 0.317 4.655 4.340 -0.003 0.000 0.264 57 L C -1.682 175.090 176.870 -0.163 0.000 1.199 57 L CA -1.651 53.052 54.840 -0.228 0.000 0.818 57 L CB 0.207 42.126 42.059 -0.233 0.000 1.102 57 L HN 0.258 nan 8.230 nan 0.000 0.473 58 P HA 0.065 nan 4.420 nan 0.000 0.272 58 P C -0.279 176.961 177.300 -0.099 0.000 1.223 58 P CA -0.297 62.740 63.100 -0.105 0.000 0.784 58 P CB 0.470 32.124 31.700 -0.076 0.000 0.923 59 G N 0.527 109.261 108.800 -0.111 0.000 2.365 59 G HA2 0.430 4.388 3.960 -0.003 0.000 0.249 59 G HA3 0.430 4.388 3.960 -0.003 0.000 0.249 59 G C -0.544 174.258 174.900 -0.162 0.000 1.288 59 G CA 0.214 45.227 45.100 -0.146 0.000 0.887 59 G HN 0.527 nan 8.290 nan 0.000 0.524 60 T N 1.116 115.563 114.554 -0.177 0.000 2.956 60 T HA 0.359 4.707 4.350 -0.003 0.000 0.312 60 T C 0.315 174.931 174.700 -0.139 0.000 1.151 60 T CA -0.617 61.404 62.100 -0.130 0.000 1.024 60 T CB 1.023 69.889 68.868 -0.004 0.000 1.140 60 T HN 0.402 nan 8.240 nan 0.000 0.473 61 Y N 2.247 122.584 120.300 0.062 0.000 2.420 61 Y HA 0.382 4.931 4.550 -0.003 0.000 0.292 61 Y C 1.621 177.605 175.900 0.141 0.000 1.119 61 Y CA 0.217 58.363 58.100 0.077 0.000 1.229 61 Y CB 0.618 39.103 38.460 0.041 0.000 1.026 61 Y HN 0.544 nan 8.280 nan 0.000 0.554 62 S N -1.503 114.367 115.700 0.285 0.000 2.615 62 S HA 0.427 4.895 4.470 -0.003 0.000 0.269 62 S C -0.467 174.277 174.600 0.240 0.000 1.161 62 S CA -0.700 57.687 58.200 0.311 0.000 0.817 62 S CB 0.599 64.008 63.200 0.349 0.000 1.131 62 S HN 0.105 nan 8.310 nan 0.000 0.467 63 L N 1.457 122.843 121.223 0.272 0.000 2.693 63 L HA 0.306 4.644 4.340 -0.003 0.000 0.235 63 L C 1.340 178.384 176.870 0.291 0.000 1.127 63 L CA -0.068 54.931 54.840 0.266 0.000 0.914 63 L CB 0.300 42.525 42.059 0.277 0.000 1.193 63 L HN 0.584 nan 8.230 nan 0.000 0.502 72 L N 0.736 121.979 121.223 0.034 0.000 2.046 72 L HA 0.072 4.410 4.340 -0.003 0.000 0.208 72 L C 2.226 179.119 176.870 0.039 0.000 1.077 72 L CA 2.751 57.610 54.840 0.032 0.000 0.747 72 L CB -2.107 39.962 42.059 0.017 0.000 0.896 72 L HN 0.860 nan 8.230 nan 0.000 0.432 73 D N -0.033 120.385 120.400 0.029 0.000 2.228 73 D HA -0.127 4.511 4.640 -0.003 0.000 0.203 73 D C 2.291 178.617 176.300 0.043 0.000 0.988 73 D CA 1.636 55.648 54.000 0.021 0.000 0.864 73 D CB -0.131 40.669 40.800 -0.002 0.000 0.928 73 D HN 0.779 nan 8.370 nan 0.000 0.469 74 E N 1.130 121.370 120.200 0.067 0.000 2.072 74 E HA -0.204 4.144 4.350 -0.003 0.000 0.191 74 E C 1.975 178.646 176.600 0.118 0.000 0.985 74 E CA 1.171 57.629 56.400 0.097 0.000 0.801 74 E CB -0.853 28.913 29.700 0.111 0.000 0.750 74 E HN 0.454 nan 8.360 nan 0.000 0.452 75 Q N -0.533 119.336 119.800 0.114 0.000 2.083 75 Q HA 0.075 4.413 4.340 -0.003 0.000 0.198 75 Q C 2.494 178.594 176.000 0.167 0.000 0.969 75 Q CA 1.248 57.139 55.803 0.148 0.000 0.838 75 Q CB -0.193 28.615 28.738 0.117 0.000 0.900 75 Q HN 0.605 nan 8.270 nan 0.000 0.436 76 I N 1.052 121.690 120.570 0.113 0.000 2.118 76 I HA -0.348 3.820 4.170 -0.003 0.000 0.241 76 I C 2.471 178.683 176.117 0.158 0.000 1.070 76 I CA 1.331 62.698 61.300 0.111 0.000 1.327 76 I CB -0.461 37.565 38.000 0.043 0.000 1.034 76 I HN 0.192 nan 8.210 nan 0.000 0.405 77 A N -0.478 122.408 122.820 0.109 0.000 1.873 77 A HA -0.273 4.045 4.320 -0.003 0.000 0.215 77 A C 2.527 180.219 177.584 0.180 0.000 1.186 77 A CA 1.852 53.955 52.037 0.110 0.000 0.616 77 A CB -1.393 17.638 19.000 0.051 0.000 0.823 77 A HN 0.629 nan 8.150 nan 0.000 0.442 78 C N -0.948 118.453 119.300 0.169 0.000 2.432 78 C HA -0.156 4.302 4.460 -0.003 0.000 0.277 78 C C 2.684 177.779 174.990 0.175 0.000 1.249 78 C CA 1.526 60.638 59.018 0.156 0.000 1.725 78 C CB -1.399 26.448 27.740 0.179 0.000 2.028 78 C HN 0.746 nan 8.230 nan 0.000 0.477 79 H N -1.709 117.470 119.070 0.182 0.000 2.387 79 H HA -0.185 4.369 4.556 -0.003 0.000 0.299 79 H C 2.085 177.522 175.328 0.181 0.000 1.090 79 H CA 2.328 58.515 56.048 0.232 0.000 1.332 79 H CB -0.744 29.154 29.762 0.227 0.000 1.386 79 H HN 0.714 nan 8.280 nan 0.000 0.516 80 Y N 1.164 121.546 120.300 0.137 0.000 2.145 80 Y HA -0.195 4.353 4.550 -0.004 0.000 0.286 80 Y C 2.547 178.429 175.900 -0.030 0.000 1.145 80 Y CA 1.598 59.732 58.100 0.055 0.000 1.148 80 Y CB -0.235 38.270 38.460 0.075 0.000 0.981 80 Y HN 0.106 nan 8.280 nan 0.000 0.507 81 I N -0.237 120.397 120.570 0.107 0.000 2.226 81 I HA -0.269 3.899 4.170 -0.003 0.000 0.245 81 I C 2.095 178.127 176.117 -0.142 0.000 1.100 81 I CA 1.368 62.658 61.300 -0.017 0.000 1.374 81 I CB -1.440 36.549 38.000 -0.018 0.000 1.057 81 I HN 0.300 nan 8.210 nan 0.000 0.413 82 L N 0.843 121.974 121.223 -0.154 0.000 2.395 82 L HA -0.054 4.284 4.340 -0.003 0.000 0.218 82 L C 2.632 179.405 176.870 -0.162 0.000 1.130 82 L CA 1.003 55.738 54.840 -0.174 0.000 0.826 82 L CB -0.584 41.324 42.059 -0.251 0.000 0.941 82 L HN 0.288 nan 8.230 nan 0.000 0.451 83 S N -0.701 114.850 115.700 -0.248 0.000 2.447 83 S HA 0.007 4.475 4.470 -0.003 0.000 0.233 83 S C 1.762 176.239 174.600 -0.205 0.000 1.006 83 S CA 0.612 58.660 58.200 -0.254 0.000 0.957 83 S CB -0.499 62.498 63.200 -0.339 0.000 0.773 83 S HN 0.491 nan 8.310 nan 0.000 0.507 84 G N 1.239 109.902 108.800 -0.228 0.000 2.143 84 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.248 84 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.248 84 G C 0.331 175.115 174.900 -0.193 0.000 0.991 84 G CA 0.678 45.673 45.100 -0.175 0.000 0.689 84 G HN 0.619 nan 8.290 nan 0.000 0.522 85 D N 0.430 120.643 120.400 -0.312 0.000 2.097 85 D HA 0.226 4.864 4.640 -0.003 0.000 0.195 85 D C 1.826 178.014 176.300 -0.186 0.000 0.989 85 D CA 1.807 55.641 54.000 -0.277 0.000 0.827 85 D CB -0.229 40.303 40.800 -0.446 0.000 0.966 85 D HN 1.064 nan 8.370 nan 0.000 0.456 86 A N 0.156 122.847 122.820 -0.215 0.000 2.366 86 A HA 0.177 4.495 4.320 -0.003 0.000 0.272 86 A C 0.750 178.293 177.584 -0.069 0.000 1.135 86 A CA -0.336 51.663 52.037 -0.063 0.000 0.804 86 A CB 0.539 19.573 19.000 0.056 0.000 1.064 86 A HN 0.208 nan 8.150 nan 0.000 0.499 87 D N 0.725 121.081 120.400 -0.073 0.000 2.194 87 D HA 0.088 4.726 4.640 -0.003 0.000 0.204 87 D C 0.638 176.900 176.300 -0.063 0.000 0.964 87 D CA 1.548 55.510 54.000 -0.063 0.000 0.846 87 D CB -0.031 40.710 40.800 -0.100 0.000 0.962 87 D HN 0.655 nan 8.370 nan 0.000 0.490 88 L N -2.919 118.230 121.223 -0.124 0.000 2.720 88 L HA 0.525 4.863 4.340 -0.003 0.000 0.261 88 L C -1.747 175.093 176.870 -0.051 0.000 1.046 88 L CA -1.110 53.673 54.840 -0.094 0.000 0.886 88 L CB 1.878 43.820 42.059 -0.195 0.000 1.493 88 L HN -0.338 nan 8.230 nan 0.000 0.407 89 L N 1.662 122.873 121.223 -0.020 0.000 2.362 89 L HA 0.592 4.930 4.340 -0.003 0.000 0.271 89 L C -0.802 176.071 176.870 0.005 0.000 1.002 89 L CA -0.590 54.254 54.840 0.008 0.000 0.818 89 L CB 2.305 44.372 42.059 0.014 0.000 1.298 89 L HN 0.510 nan 8.230 nan 0.000 0.420 90 I N 2.510 123.091 120.570 0.019 0.000 2.297 90 I HA 0.157 4.325 4.170 -0.003 0.000 0.291 90 I C -0.103 176.024 176.117 0.016 0.000 1.033 90 I CA -0.221 61.092 61.300 0.021 0.000 1.253 90 I CB 1.087 39.107 38.000 0.033 0.000 1.396 90 I HN 0.509 nan 8.210 nan 0.000 0.476 91 N N 7.065 125.772 118.700 0.011 0.000 2.469 91 N HA 0.182 4.920 4.740 -0.003 0.000 0.239 91 N C -0.851 174.664 175.510 0.009 0.000 1.053 91 N CA -0.317 52.737 53.050 0.007 0.000 0.937 91 N CB 0.861 39.351 38.487 0.005 0.000 1.163 91 N HN 0.248 nan 8.380 nan 0.000 0.509 92 V N 3.847 123.764 119.914 0.006 0.000 2.439 92 V HA 0.212 4.330 4.120 -0.003 0.000 0.271 92 V C 0.194 176.292 176.094 0.007 0.000 1.040 92 V CA -0.448 61.855 62.300 0.005 0.000 1.002 92 V CB 0.830 32.654 31.823 0.001 0.000 1.000 92 V HN 0.324 nan 8.190 nan 0.000 0.477 93 V N 4.050 123.971 119.914 0.012 0.000 2.487 93 V HA 0.308 4.426 4.120 -0.003 0.000 0.298 93 V C -0.161 175.945 176.094 0.020 0.000 1.028 93 V CA -0.774 61.539 62.300 0.020 0.000 0.860 93 V CB 2.068 33.906 31.823 0.024 0.000 0.991 93 V HN 0.918 nan 8.190 nan 0.000 0.427 94 D N 3.879 124.295 120.400 0.026 0.000 2.382 94 D HA 0.258 4.896 4.640 -0.003 0.000 0.259 94 D C 0.981 177.297 176.300 0.027 0.000 1.224 94 D CA 0.485 54.501 54.000 0.026 0.000 0.894 94 D CB 1.838 42.659 40.800 0.035 0.000 1.127 94 D HN 0.625 nan 8.370 nan 0.000 0.487 95 A N 3.095 125.927 122.820 0.020 0.000 2.014 95 A HA -0.107 4.211 4.320 -0.003 0.000 0.218 95 A C 1.989 179.585 177.584 0.019 0.000 1.163 95 A CA 1.386 53.434 52.037 0.018 0.000 0.652 95 A CB -0.359 18.648 19.000 0.012 0.000 0.808 95 A HN 0.593 nan 8.150 nan 0.000 0.449 96 S N -0.640 115.072 115.700 0.021 0.000 2.562 96 S HA 0.059 4.527 4.470 -0.003 0.000 0.221 96 S C 0.476 175.093 174.600 0.027 0.000 0.975 96 S CA 0.316 58.529 58.200 0.021 0.000 0.918 96 S CB -0.115 63.097 63.200 0.019 0.000 0.772 96 S HN 0.480 nan 8.310 nan 0.000 0.531 97 N N 0.844 119.566 118.700 0.035 0.000 2.646 97 N HA 0.251 4.989 4.740 -0.003 0.000 0.303 97 N C 0.205 175.745 175.510 0.051 0.000 1.921 97 N CA -0.179 52.898 53.050 0.045 0.000 0.872 97 N CB 1.095 39.617 38.487 0.058 0.000 1.327 97 N HN 0.155 nan 8.380 nan 0.000 0.492 98 L N 1.323 122.569 121.223 0.039 0.000 2.013 98 L HA -0.133 4.205 4.340 -0.003 0.000 0.212 98 L C 2.254 179.154 176.870 0.050 0.000 1.073 98 L CA 2.078 56.941 54.840 0.039 0.000 0.753 98 L CB -0.197 41.877 42.059 0.024 0.000 0.890 98 L HN 0.364 nan 8.230 nan 0.000 0.432 99 E N -0.851 119.377 120.200 0.046 0.000 2.085 99 E HA -0.303 4.045 4.350 -0.003 0.000 0.194 99 E C 2.438 179.094 176.600 0.095 0.000 0.994 99 E CA 1.340 57.773 56.400 0.055 0.000 0.801 99 E CB -0.154 29.571 29.700 0.042 0.000 0.743 99 E HN 0.445 nan 8.360 nan 0.000 0.453 100 R N 0.233 120.788 120.500 0.092 0.000 2.075 100 R HA -0.065 4.273 4.340 -0.003 0.000 0.232 100 R C 1.910 178.309 176.300 0.165 0.000 1.126 100 R CA 1.602 57.770 56.100 0.112 0.000 0.963 100 R CB -0.072 30.284 30.300 0.093 0.000 0.858 100 R HN 0.233 nan 8.270 nan 0.000 0.435 101 N N 0.200 118.983 118.700 0.138 0.000 2.409 101 N HA -0.084 4.654 4.740 -0.003 0.000 0.179 101 N C 1.504 177.094 175.510 0.132 0.000 1.032 101 N CA 0.630 53.761 53.050 0.135 0.000 0.898 101 N CB 0.169 38.709 38.487 0.088 0.000 0.971 101 N HN 0.282 nan 8.380 nan 0.000 0.441 102 L N -0.225 121.075 121.223 0.128 0.000 2.418 102 L HA -0.072 4.266 4.340 -0.003 0.000 0.218 102 L C 2.080 179.029 176.870 0.132 0.000 1.125 102 L CA 0.304 55.205 54.840 0.101 0.000 0.835 102 L CB -0.277 41.821 42.059 0.065 0.000 0.953 102 L HN 0.137 nan 8.230 nan 0.000 0.454 103 Y N 0.594 120.942 120.300 0.080 0.000 2.128 103 Y HA -0.328 4.220 4.550 -0.003 0.000 0.284 103 Y C 2.367 178.331 175.900 0.107 0.000 1.154 103 Y CA 1.855 60.016 58.100 0.102 0.000 1.149 103 Y CB -0.032 38.501 38.460 0.120 0.000 0.976 103 Y HN 0.092 nan 8.280 nan 0.000 0.505 104 L N -0.365 121.005 121.223 0.246 0.000 2.046 104 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 104 L C 2.191 179.083 176.870 0.037 0.000 1.077 104 L CA 2.614 57.539 54.840 0.141 0.000 0.747 104 L CB -1.243 40.901 42.059 0.141 0.000 0.896 104 L HN 0.258 nan 8.230 nan 0.000 0.432 105 T N -0.050 114.526 114.554 0.035 0.000 2.652 105 T HA -0.247 4.101 4.350 -0.003 0.000 0.267 105 T C 1.846 176.525 174.700 -0.035 0.000 1.039 105 T CA 1.876 63.976 62.100 0.000 0.000 1.153 105 T CB -0.575 68.301 68.868 0.014 0.000 0.863 105 T HN 0.323 nan 8.240 nan 0.000 0.428 106 L N 0.959 122.154 121.223 -0.047 0.000 2.079 106 L HA -0.135 4.203 4.340 -0.003 0.000 0.210 106 L C 2.553 179.373 176.870 -0.083 0.000 1.081 106 L CA 1.721 56.518 54.840 -0.072 0.000 0.752 106 L CB -0.551 41.441 42.059 -0.111 0.000 0.896 106 L HN 0.287 nan 8.230 nan 0.000 0.433 107 Q N -1.009 118.730 119.800 -0.101 0.000 2.079 107 Q HA -0.154 4.184 4.340 -0.003 0.000 0.200 107 Q C 2.255 178.076 176.000 -0.297 0.000 0.974 107 Q CA 1.684 57.430 55.803 -0.095 0.000 0.840 107 Q CB -0.202 28.549 28.738 0.021 0.000 0.898 107 Q HN 0.538 nan 8.270 nan 0.000 0.430 108 L N 0.280 121.378 121.223 -0.207 0.000 2.046 108 L HA -0.187 4.151 4.340 -0.003 0.000 0.208 108 L C 2.261 179.004 176.870 -0.212 0.000 1.077 108 L CA 0.945 55.649 54.840 -0.227 0.000 0.747 108 L CB -0.444 41.543 42.059 -0.120 0.000 0.896 108 L HN 0.220 nan 8.230 nan 0.000 0.432 109 L N -0.683 120.455 121.223 -0.142 0.000 2.217 109 L HA -0.116 4.222 4.340 -0.003 0.000 0.211 109 L C 2.473 179.279 176.870 -0.107 0.000 1.107 109 L CA 0.889 55.669 54.840 -0.099 0.000 0.783 109 L CB -0.406 41.620 42.059 -0.054 0.000 0.919 109 L HN 0.275 nan 8.230 nan 0.000 0.442 110 E N 0.242 120.361 120.200 -0.135 0.000 2.150 110 E HA -0.169 4.179 4.350 -0.003 0.000 0.193 110 E C 2.309 178.768 176.600 -0.236 0.000 0.985 110 E CA 0.806 57.150 56.400 -0.092 0.000 0.814 110 E CB 0.029 29.765 29.700 0.060 0.000 0.752 110 E HN 0.473 nan 8.360 nan 0.000 0.466 111 L N -0.607 120.321 121.223 -0.492 0.000 2.217 111 L HA -0.056 4.282 4.340 -0.003 0.000 0.211 111 L C 1.631 178.362 176.870 -0.232 0.000 1.107 111 L CA 0.914 55.454 54.840 -0.501 0.000 0.783 111 L CB -0.028 41.616 42.059 -0.691 0.000 0.919 111 L HN 0.370 nan 8.230 nan 0.000 0.442 112 G N -0.429 108.270 108.800 -0.168 0.000 2.175 112 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.244 112 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.244 112 G C 0.370 175.222 174.900 -0.080 0.000 0.982 112 G CA -0.226 44.818 45.100 -0.093 0.000 0.641 112 G HN 0.132 nan 8.290 nan 0.000 0.527 113 I N 1.924 122.429 120.570 -0.108 0.000 2.668 113 I HA 0.146 4.314 4.170 -0.003 0.000 0.285 113 I C -1.739 174.356 176.117 -0.036 0.000 1.168 113 I CA -1.815 59.440 61.300 -0.075 0.000 1.424 113 I CB -0.016 37.926 38.000 -0.097 0.000 1.377 113 I HN -0.094 nan 8.210 nan 0.000 0.560 114 P HA 0.014 nan 4.420 nan 0.000 0.260 114 P C -0.669 176.650 177.300 0.032 0.000 1.185 114 P CA 0.190 63.321 63.100 0.051 0.000 0.763 114 P CB 0.310 32.096 31.700 0.144 0.000 0.776 115 C N 5.035 124.351 119.300 0.026 0.000 2.507 115 C HA 0.576 5.034 4.460 -0.003 0.000 0.319 115 C C 0.124 175.130 174.990 0.027 0.000 1.208 115 C CA -0.424 58.601 59.018 0.013 0.000 1.619 115 C CB 0.875 28.610 27.740 -0.007 0.000 2.230 115 C HN 0.473 nan 8.230 nan 0.000 0.492 116 I N 3.115 123.698 120.570 0.022 0.000 2.411 116 I HA 0.272 4.440 4.170 -0.003 0.000 0.284 116 I C -0.394 175.733 176.117 0.017 0.000 1.012 116 I CA -0.375 60.940 61.300 0.026 0.000 1.119 116 I CB 1.315 39.335 38.000 0.033 0.000 1.261 116 I HN 0.272 nan 8.210 nan 0.000 0.448 117 V N 5.542 125.465 119.914 0.014 0.000 2.508 117 V HA 0.367 4.485 4.120 -0.003 0.000 0.281 117 V C 0.684 176.785 176.094 0.012 0.000 1.041 117 V CA -0.207 62.099 62.300 0.012 0.000 1.016 117 V CB 1.178 33.007 31.823 0.010 0.000 0.984 117 V HN 0.814 nan 8.190 nan 0.000 0.478 118 A N 6.636 129.462 122.820 0.010 0.000 2.267 118 A HA 0.666 4.984 4.320 -0.003 0.000 0.315 118 A C -0.506 177.082 177.584 0.006 0.000 1.297 118 A CA -0.561 51.480 52.037 0.007 0.000 0.865 118 A CB 0.358 19.360 19.000 0.004 0.000 1.165 118 A HN 0.826 nan 8.150 nan 0.000 0.513 119 L N 3.096 124.323 121.223 0.006 0.000 2.385 119 L HA 0.162 4.500 4.340 -0.003 0.000 0.281 119 L C 0.348 177.221 176.870 0.004 0.000 1.106 119 L CA -0.243 54.601 54.840 0.007 0.000 0.856 119 L CB 0.285 42.349 42.059 0.007 0.000 1.186 119 L HN 0.804 nan 8.230 nan 0.000 0.453 120 N N 3.433 122.136 118.700 0.005 0.000 2.525 120 N HA 0.516 5.254 4.740 -0.003 0.000 0.288 120 N C 0.184 175.697 175.510 0.005 0.000 1.242 120 N CA -0.443 52.608 53.050 0.002 0.000 0.905 120 N CB 0.989 39.477 38.487 0.001 0.000 1.258 120 N HN 0.441 nan 8.380 nan 0.000 0.551 121 M N 0.578 120.180 119.600 0.003 0.000 2.732 121 M HA -0.193 4.285 4.480 -0.003 0.000 0.207 121 M C -0.166 176.137 176.300 0.005 0.000 0.513 121 M CA 0.196 55.499 55.300 0.005 0.000 0.652 121 M CB -1.879 30.727 32.600 0.009 0.000 2.410 121 M HN 0.443 nan 8.290 nan 0.000 0.660 122 L N 0.984 122.209 121.223 0.003 0.000 2.127 122 L HA -0.184 4.154 4.340 -0.003 0.000 0.211 122 L C 2.482 179.353 176.870 0.003 0.000 1.089 122 L CA 2.757 57.599 54.840 0.003 0.000 0.757 122 L CB -1.185 40.874 42.059 0.001 0.000 0.899 122 L HN 0.537 nan 8.230 nan 0.000 0.434 123 D N -0.150 120.251 120.400 0.002 0.000 2.117 123 D HA -0.213 4.425 4.640 -0.003 0.000 0.198 123 D C 2.147 178.450 176.300 0.004 0.000 0.982 123 D CA 1.035 55.037 54.000 0.002 0.000 0.828 123 D CB -0.421 40.380 40.800 0.001 0.000 0.967 123 D HN 0.279 nan 8.370 nan 0.000 0.464 124 I N 1.955 122.528 120.570 0.006 0.000 2.252 124 I HA -0.140 4.028 4.170 -0.003 0.000 0.245 124 I C 2.812 178.934 176.117 0.008 0.000 1.102 124 I CA 1.256 62.560 61.300 0.007 0.000 1.385 124 I CB -0.608 37.398 38.000 0.010 0.000 1.064 124 I HN 0.038 nan 8.210 nan 0.000 0.414 125 A N 0.029 122.854 122.820 0.008 0.000 2.019 125 A HA -0.240 4.078 4.320 -0.003 0.000 0.219 125 A C 2.270 179.857 177.584 0.006 0.000 1.164 125 A CA 1.934 53.977 52.037 0.008 0.000 0.644 125 A CB -0.590 18.416 19.000 0.009 0.000 0.805 125 A HN 0.444 nan 8.150 nan 0.000 0.449 126 E N 0.576 120.779 120.200 0.005 0.000 2.047 126 E HA -0.162 4.186 4.350 -0.003 0.000 0.191 126 E C 1.896 178.499 176.600 0.004 0.000 0.987 126 E CA 1.552 57.954 56.400 0.004 0.000 0.799 126 E CB -0.175 29.527 29.700 0.003 0.000 0.752 126 E HN 0.411 nan 8.360 nan 0.000 0.449 127 K N 0.304 120.707 120.400 0.004 0.000 2.074 127 K HA -0.184 4.134 4.320 -0.003 0.000 0.209 127 K C 1.576 178.179 176.600 0.005 0.000 1.048 127 K CA 1.795 58.084 56.287 0.004 0.000 0.926 127 K CB -0.255 32.248 32.500 0.005 0.000 0.713 127 K HN 0.560 nan 8.250 nan 0.000 0.444 128 Q N 0.100 119.904 119.800 0.006 0.000 2.225 128 Q HA 0.172 4.510 4.340 -0.003 0.000 0.259 128 Q C -0.924 175.079 176.000 0.006 0.000 0.872 128 Q CA -0.237 55.570 55.803 0.006 0.000 1.042 128 Q CB -0.397 28.345 28.738 0.008 0.000 1.142 128 Q HN 0.138 nan 8.270 nan 0.000 0.463 129 N N 0.973 119.676 118.700 0.005 0.000 2.714 129 N HA -0.175 4.563 4.740 -0.003 0.000 0.252 129 N C -1.244 174.268 175.510 0.004 0.000 1.014 129 N CA 0.416 53.468 53.050 0.004 0.000 0.735 129 N CB -0.941 37.548 38.487 0.003 0.000 0.924 129 N HN 0.517 nan 8.380 nan 0.000 0.540 130 I N 0.260 120.833 120.570 0.005 0.000 2.315 130 I HA 0.469 4.637 4.170 -0.003 0.000 0.291 130 I C 0.991 177.110 176.117 0.004 0.000 1.006 130 I CA -0.406 60.897 61.300 0.005 0.000 1.265 130 I CB 1.101 39.106 38.000 0.007 0.000 1.387 130 I HN 0.257 nan 8.210 nan 0.000 0.475 131 R N 6.899 127.401 120.500 0.003 0.000 2.437 131 R HA 0.838 5.176 4.340 -0.003 0.000 0.310 131 R C -1.111 175.190 176.300 0.001 0.000 0.955 131 R CA -0.420 55.681 56.100 0.002 0.000 0.851 131 R CB 1.143 31.443 30.300 0.001 0.000 1.161 131 R HN 0.688 nan 8.270 nan 0.000 0.446 132 I N 1.348 121.919 120.570 0.002 0.000 2.436 132 I HA 0.264 4.432 4.170 -0.003 0.000 0.289 132 I C 0.130 176.247 176.117 0.000 0.000 1.010 132 I CA -0.778 60.523 61.300 0.001 0.000 1.098 132 I CB 2.460 40.462 38.000 0.003 0.000 1.266 132 I HN 0.766 nan 8.210 nan 0.000 0.434 133 E N 5.542 125.742 120.200 -0.001 0.000 1.932 133 E HA 0.161 4.509 4.350 -0.003 0.000 0.275 133 E C 0.689 177.289 176.600 -0.001 0.000 1.159 133 E CA -0.219 56.180 56.400 -0.001 0.000 0.905 133 E CB 0.647 30.345 29.700 -0.003 0.000 1.059 133 E HN 0.506 nan 8.360 nan 0.000 0.400 134 I N 3.957 124.527 120.570 0.001 0.000 2.163 134 I HA -0.293 3.875 4.170 -0.003 0.000 0.243 134 I C 1.692 177.810 176.117 0.002 0.000 1.085 134 I CA 1.379 62.681 61.300 0.002 0.000 1.347 134 I CB -0.119 37.883 38.000 0.003 0.000 1.044 134 I HN 0.535 nan 8.210 nan 0.000 0.408 135 D N 0.087 120.488 120.400 0.001 0.000 2.178 135 D HA -0.090 4.548 4.640 -0.003 0.000 0.202 135 D C 2.237 178.536 176.300 -0.001 0.000 0.974 135 D CA 1.252 55.252 54.000 0.001 0.000 0.841 135 D CB -0.121 40.680 40.800 0.001 0.000 0.953 135 D HN 0.345 nan 8.370 nan 0.000 0.478 136 A N 0.039 122.858 122.820 -0.003 0.000 1.930 136 A HA -0.106 4.212 4.320 -0.003 0.000 0.217 136 A C 2.042 179.622 177.584 -0.006 0.000 1.175 136 A CA 0.854 52.888 52.037 -0.005 0.000 0.627 136 A CB -0.589 18.407 19.000 -0.007 0.000 0.815 136 A HN 0.285 nan 8.150 nan 0.000 0.443 137 L N -0.450 120.771 121.223 -0.004 0.000 2.027 137 L HA -0.064 4.274 4.340 -0.003 0.000 0.206 137 L C 2.599 179.467 176.870 -0.002 0.000 1.074 137 L CA 2.457 57.294 54.840 -0.004 0.000 0.745 137 L CB -0.815 41.244 42.059 -0.001 0.000 0.898 137 L HN 0.327 nan 8.230 nan 0.000 0.433 138 S N -0.752 114.948 115.700 0.000 0.000 2.365 138 S HA -0.238 4.230 4.470 -0.003 0.000 0.225 138 S C 2.160 176.760 174.600 0.001 0.000 1.039 138 S CA 1.449 59.650 58.200 0.002 0.000 1.033 138 S CB -0.529 62.674 63.200 0.005 0.000 0.887 138 S HN 0.660 nan 8.310 nan 0.000 0.447 139 A N 1.203 124.023 122.820 -0.001 0.000 1.908 139 A HA -0.074 4.244 4.320 -0.003 0.000 0.218 139 A C 2.209 179.791 177.584 -0.004 0.000 1.181 139 A CA 1.633 53.668 52.037 -0.002 0.000 0.627 139 A CB -0.566 18.432 19.000 -0.004 0.000 0.818 139 A HN 0.612 nan 8.150 nan 0.000 0.445 140 R N -0.829 119.668 120.500 -0.007 0.000 2.236 140 R HA 0.204 4.542 4.340 -0.003 0.000 0.208 140 R C 1.688 177.983 176.300 -0.009 0.000 1.036 140 R CA 0.612 56.706 56.100 -0.009 0.000 1.001 140 R CB -0.179 30.112 30.300 -0.014 0.000 0.896 140 R HN 0.502 nan 8.270 nan 0.000 0.464 141 L N -1.604 119.615 121.223 -0.006 0.000 2.298 141 L HA 0.208 4.546 4.340 -0.003 0.000 0.209 141 L C 1.292 178.160 176.870 -0.005 0.000 1.084 141 L CA 0.688 55.524 54.840 -0.007 0.000 0.816 141 L CB 0.063 42.119 42.059 -0.004 0.000 0.967 141 L HN 0.443 nan 8.230 nan 0.000 0.460 142 G N 0.324 109.122 108.800 -0.002 0.000 2.141 142 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.242 142 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.242 142 G C 0.127 175.029 174.900 0.003 0.000 0.982 142 G CA 0.051 45.151 45.100 -0.000 0.000 0.662 142 G HN 0.479 nan 8.290 nan 0.000 0.527 143 C N -2.650 116.654 119.300 0.006 0.000 3.171 143 C HA 0.901 5.359 4.460 -0.003 0.000 0.308 143 C C -2.615 172.384 174.990 0.015 0.000 1.334 143 C CA -2.363 56.663 59.018 0.013 0.000 1.473 143 C CB 1.543 29.290 27.740 0.012 0.000 1.866 143 C HN 0.141 nan 8.230 nan 0.000 0.465 144 P HA 0.329 nan 4.420 nan 0.000 0.268 144 P C -0.793 176.518 177.300 0.019 0.000 1.205 144 P CA 0.023 63.137 63.100 0.023 0.000 0.771 144 P CB 0.543 32.264 31.700 0.034 0.000 0.858 145 V N 5.192 125.115 119.914 0.015 0.000 2.378 145 V HA 0.331 4.449 4.120 -0.003 0.000 0.288 145 V C -0.075 176.026 176.094 0.012 0.000 1.016 145 V CA -0.392 61.915 62.300 0.012 0.000 0.840 145 V CB 1.291 33.119 31.823 0.008 0.000 0.994 145 V HN 0.368 nan 8.190 nan 0.000 0.431 146 I N 6.998 127.575 120.570 0.012 0.000 2.411 146 I HA 0.425 4.593 4.170 -0.003 0.000 0.284 146 I C -2.580 173.541 176.117 0.005 0.000 1.012 146 I CA -2.724 58.582 61.300 0.010 0.000 1.119 146 I CB 1.772 39.779 38.000 0.013 0.000 1.261 146 I HN 0.364 nan 8.210 nan 0.000 0.448 147 P HA 0.221 nan 4.420 nan 0.000 0.271 147 P C -0.104 177.195 177.300 -0.003 0.000 1.216 147 P CA -0.224 62.876 63.100 0.001 0.000 0.776 147 P CB 0.691 32.392 31.700 0.001 0.000 0.881 148 L N 3.092 124.311 121.223 -0.005 0.000 2.466 148 L HA 0.183 4.521 4.340 -0.003 0.000 0.248 148 L C -0.159 176.705 176.870 -0.011 0.000 1.240 148 L CA -0.649 54.184 54.840 -0.011 0.000 1.180 148 L CB -0.138 41.913 42.059 -0.014 0.000 1.413 148 L HN 0.099 nan 8.230 nan 0.000 0.406 149 V N 0.745 120.653 119.914 -0.010 0.000 2.555 149 V HA -0.000 4.118 4.120 -0.003 0.000 0.286 149 V C 1.405 177.491 176.094 -0.013 0.000 1.044 149 V CA 0.407 62.701 62.300 -0.009 0.000 1.026 149 V CB 1.480 33.299 31.823 -0.006 0.000 0.981 149 V HN 0.792 nan 8.190 nan 0.000 0.480 150 S N 2.164 117.857 115.700 -0.013 0.000 2.458 150 S HA -0.028 4.440 4.470 -0.003 0.000 0.223 150 S C 0.900 175.492 174.600 -0.013 0.000 1.019 150 S CA -0.003 58.188 58.200 -0.015 0.000 0.937 150 S CB -0.297 62.894 63.200 -0.014 0.000 0.788 150 S HN 0.714 nan 8.310 nan 0.000 0.511 151 T N 3.470 118.018 114.554 -0.010 0.000 2.867 151 T HA 0.279 4.627 4.350 -0.003 0.000 0.297 151 T C 0.349 175.043 174.700 -0.009 0.000 0.989 151 T CA -0.008 62.087 62.100 -0.008 0.000 1.159 151 T CB 0.031 68.895 68.868 -0.006 0.000 0.928 151 T HN 0.468 nan 8.240 nan 0.000 0.538 152 R N 1.571 122.066 120.500 -0.009 0.000 3.875 152 R HA -0.200 4.138 4.340 -0.003 0.000 0.321 152 R C 1.192 177.486 176.300 -0.010 0.000 1.196 152 R CA 0.589 56.684 56.100 -0.008 0.000 0.868 152 R CB -2.208 28.088 30.300 -0.006 0.000 1.333 152 R HN 1.230 nan 8.270 nan 0.000 0.522 153 G N 0.075 108.867 108.800 -0.014 0.000 2.249 153 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.273 153 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.273 153 G C 0.847 175.737 174.900 -0.016 0.000 1.036 153 G CA 0.770 45.859 45.100 -0.019 0.000 0.824 153 G HN 0.514 nan 8.290 nan 0.000 0.504 154 R N -0.321 120.171 120.500 -0.013 0.000 2.075 154 R HA 0.028 4.366 4.340 -0.003 0.000 0.232 154 R C 3.026 179.320 176.300 -0.010 0.000 1.126 154 R CA 1.560 57.655 56.100 -0.009 0.000 0.963 154 R CB -0.447 29.850 30.300 -0.006 0.000 0.858 154 R HN 0.441 nan 8.270 nan 0.000 0.435 155 G N 1.773 110.564 108.800 -0.016 0.000 2.511 155 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.216 155 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.216 155 G C 1.342 176.226 174.900 -0.027 0.000 1.218 155 G CA 0.629 45.718 45.100 -0.019 0.000 0.788 155 G HN 0.051 nan 8.290 nan 0.000 0.560 156 I N 1.182 121.726 120.570 -0.043 0.000 2.151 156 I HA -0.170 3.998 4.170 -0.003 0.000 0.243 156 I C 2.593 178.692 176.117 -0.030 0.000 1.080 156 I CA 1.548 62.810 61.300 -0.062 0.000 1.339 156 I CB -1.212 36.737 38.000 -0.085 0.000 1.039 156 I HN 0.210 nan 8.210 nan 0.000 0.409 157 E N 0.981 121.171 120.200 -0.017 0.000 2.049 157 E HA -0.202 4.146 4.350 -0.003 0.000 0.198 157 E C 2.263 178.870 176.600 0.012 0.000 1.007 157 E CA 2.046 58.447 56.400 0.001 0.000 0.809 157 E CB -0.275 29.425 29.700 -0.000 0.000 0.749 157 E HN 0.463 nan 8.360 nan 0.000 0.450 158 A N 0.122 122.946 122.820 0.008 0.000 1.968 158 A HA -0.082 4.236 4.320 -0.003 0.000 0.217 158 A C 2.286 179.885 177.584 0.025 0.000 1.169 158 A CA 0.971 53.018 52.037 0.016 0.000 0.638 158 A CB -0.563 18.443 19.000 0.010 0.000 0.812 158 A HN 0.342 nan 8.150 nan 0.000 0.446 159 L N -0.634 120.599 121.223 0.017 0.000 2.027 159 L HA -0.185 4.153 4.340 -0.003 0.000 0.206 159 L C 2.550 179.457 176.870 0.061 0.000 1.074 159 L CA 1.713 56.569 54.840 0.026 0.000 0.745 159 L CB -0.319 41.736 42.059 -0.006 0.000 0.898 159 L HN 0.392 nan 8.230 nan 0.000 0.433 160 K N -0.541 119.899 120.400 0.066 0.000 2.057 160 K HA -0.240 4.078 4.320 -0.003 0.000 0.207 160 K C 1.951 178.614 176.600 0.106 0.000 1.049 160 K CA 1.263 57.619 56.287 0.116 0.000 0.931 160 K CB -0.258 32.305 32.500 0.106 0.000 0.714 160 K HN 0.129 nan 8.250 nan 0.000 0.440 161 L N 1.157 122.425 121.223 0.075 0.000 2.012 161 L HA -0.162 4.176 4.340 -0.003 0.000 0.210 161 L C 2.209 179.131 176.870 0.087 0.000 1.073 161 L CA 1.874 56.756 54.840 0.070 0.000 0.748 161 L CB -0.673 41.414 42.059 0.047 0.000 0.891 161 L HN 0.128 nan 8.230 nan 0.000 0.431 162 A N -0.626 122.243 122.820 0.081 0.000 1.972 162 A HA -0.170 4.148 4.320 -0.003 0.000 0.219 162 A C 2.265 179.929 177.584 0.133 0.000 1.169 162 A CA 1.955 54.047 52.037 0.092 0.000 0.635 162 A CB -0.842 18.199 19.000 0.069 0.000 0.810 162 A HN 0.524 nan 8.150 nan 0.000 0.446 163 I N -0.212 120.435 120.570 0.128 0.000 2.252 163 I HA -0.208 3.960 4.170 -0.003 0.000 0.245 163 I C 1.561 177.825 176.117 0.246 0.000 1.102 163 I CA 1.361 62.735 61.300 0.123 0.000 1.385 163 I CB -0.325 37.733 38.000 0.098 0.000 1.064 163 I HN 0.201 nan 8.210 nan 0.000 0.414 164 D N 0.619 121.169 120.400 0.250 0.000 2.269 164 D HA -0.087 4.551 4.640 -0.003 0.000 0.208 164 D C 1.900 178.354 176.300 0.256 0.000 0.963 164 D CA 0.970 55.148 54.000 0.296 0.000 0.864 164 D CB -0.059 40.830 40.800 0.149 0.000 0.936 164 D HN 0.285 nan 8.370 nan 0.000 0.505 165 R N -0.102 120.516 120.500 0.197 0.000 2.432 165 R HA 0.085 4.423 4.340 -0.003 0.000 0.260 165 R C 0.022 176.391 176.300 0.115 0.000 0.935 165 R CA -0.421 55.752 56.100 0.121 0.000 1.080 165 R CB 0.126 30.473 30.300 0.078 0.000 1.155 165 R HN 0.254 nan 8.270 nan 0.000 0.531 166 Y N 1.897 122.221 120.300 0.040 0.000 2.717 166 Y HA 0.009 4.556 4.550 -0.005 0.000 0.330 166 Y C -0.059 175.845 175.900 0.007 0.000 1.217 166 Y CA -0.468 57.641 58.100 0.014 0.000 1.506 166 Y CB 0.443 38.900 38.460 -0.005 0.000 1.268 166 Y HN -0.080 nan 8.280 nan 0.000 0.561 167 K N 3.153 123.462 120.400 -0.153 0.000 2.283 167 K HA 0.886 5.204 4.320 -0.003 0.000 0.257 167 K C -1.143 175.405 176.600 -0.087 0.000 1.066 167 K CA -0.973 55.174 56.287 -0.233 0.000 0.891 167 K CB 0.914 33.331 32.500 -0.137 0.000 1.438 167 K HN 0.753 nan 8.250 nan 0.000 0.464 168 A N 1.352 124.125 122.820 -0.078 0.000 2.483 168 A HA 0.128 4.446 4.320 -0.003 0.000 0.238 168 A C -0.302 177.277 177.584 -0.010 0.000 1.070 168 A CA -0.363 51.658 52.037 -0.027 0.000 0.770 168 A CB -0.494 18.486 19.000 -0.034 0.000 1.008 168 A HN 0.647 nan 8.150 nan 0.000 0.497 169 N N 1.717 120.418 118.700 0.002 0.000 2.395 169 N HA 0.051 4.789 4.740 -0.003 0.000 0.246 169 N C 0.028 175.535 175.510 -0.005 0.000 1.246 169 N CA 0.144 53.194 53.050 0.001 0.000 0.879 169 N CB 0.315 38.800 38.487 -0.004 0.000 1.098 169 N HN 0.574 nan 8.380 nan 0.000 0.444 170 E N 0.814 121.012 120.200 -0.003 0.000 2.392 170 E HA -0.059 4.289 4.350 -0.003 0.000 0.264 170 E C 0.260 176.859 176.600 -0.001 0.000 1.024 170 E CA -0.045 56.353 56.400 -0.003 0.000 0.903 170 E CB 0.317 30.016 29.700 -0.001 0.000 0.963 170 E HN 0.342 nan 8.360 nan 0.000 0.432 171 N N 2.114 120.813 118.700 -0.000 0.000 2.878 171 N HA -0.007 4.731 4.740 -0.003 0.000 0.282 171 N C -0.902 174.614 175.510 0.009 0.000 1.284 171 N CA -0.042 53.011 53.050 0.004 0.000 1.053 171 N CB -0.146 38.343 38.487 0.004 0.000 1.382 171 N HN 0.169 nan 8.380 nan 0.000 0.529 172 V N 0.375 120.293 119.914 0.008 0.000 2.583 172 V HA 0.136 4.254 4.120 -0.003 0.000 0.287 172 V C 0.424 176.528 176.094 0.018 0.000 1.051 172 V CA -0.728 61.578 62.300 0.011 0.000 1.010 172 V CB 0.928 32.754 31.823 0.005 0.000 0.988 172 V HN 0.318 nan 8.190 nan 0.000 0.478 173 E N 4.686 124.902 120.200 0.027 0.000 2.376 173 E HA 0.134 4.482 4.350 -0.003 0.000 0.266 173 E C 0.094 176.711 176.600 0.029 0.000 1.009 173 E CA -0.094 56.331 56.400 0.041 0.000 0.902 173 E CB 0.998 30.737 29.700 0.066 0.000 0.972 173 E HN 0.728 nan 8.360 nan 0.000 0.439 174 L N 3.636 124.874 121.223 0.026 0.000 2.370 174 L HA 0.159 4.497 4.340 -0.003 0.000 0.191 174 L C 0.432 177.285 176.870 -0.028 0.000 1.203 174 L CA -0.018 54.823 54.840 0.001 0.000 0.825 174 L CB -0.257 41.806 42.059 0.005 0.000 1.048 174 L HN 0.295 nan 8.230 nan 0.000 0.487 175 V N -0.585 119.287 119.914 -0.071 0.000 2.607 175 V HA 0.104 4.222 4.120 -0.003 0.000 0.289 175 V C -0.697 175.252 176.094 -0.241 0.000 1.053 175 V CA -0.434 61.717 62.300 -0.249 0.000 0.996 175 V CB 1.038 32.528 31.823 -0.555 0.000 0.995 175 V HN 0.258 nan 8.190 nan 0.000 0.476 176 H N 3.577 122.455 119.070 -0.319 0.000 2.690 176 H HA 0.464 5.018 4.556 -0.003 0.000 0.280 176 H C -0.945 174.259 175.328 -0.207 0.000 1.138 176 H CA -0.282 55.658 56.048 -0.179 0.000 1.241 176 H CB 0.021 29.733 29.762 -0.084 0.000 1.394 176 H HN 0.572 nan 8.280 nan 0.000 0.489 177 Y N 2.262 122.474 120.300 -0.147 0.000 2.307 177 Y HA 0.431 4.979 4.550 -0.004 0.000 0.324 177 Y C 0.891 176.705 175.900 -0.143 0.000 1.238 177 Y CA -0.673 57.380 58.100 -0.078 0.000 1.280 177 Y CB 0.974 39.406 38.460 -0.047 0.000 1.248 177 Y HN 0.675 nan 8.280 nan 0.000 0.508 178 A N 1.857 124.763 122.820 0.143 0.000 2.483 178 A HA -0.002 4.316 4.320 -0.003 0.000 0.238 178 A C 1.320 178.924 177.584 0.033 0.000 1.070 178 A CA -0.421 51.662 52.037 0.076 0.000 0.770 178 A CB 0.401 19.461 19.000 0.099 0.000 1.008 178 A HN 0.920 nan 8.150 nan 0.000 0.497 179 Q N 1.757 121.561 119.800 0.007 0.000 2.045 179 Q HA -0.126 4.212 4.340 -0.003 0.000 0.206 179 Q C -0.729 175.264 176.000 -0.012 0.000 0.991 179 Q CA 3.021 58.820 55.803 -0.006 0.000 0.851 179 Q CB -0.989 27.749 28.738 -0.000 0.000 0.911 179 Q HN 0.661 nan 8.270 nan 0.000 0.418 180 P HA -0.170 nan 4.420 nan 0.000 0.218 180 P C 1.038 178.312 177.300 -0.043 0.000 1.148 180 P CA 1.179 64.262 63.100 -0.029 0.000 0.822 180 P CB -0.090 31.588 31.700 -0.036 0.000 0.784 181 L N -1.355 119.844 121.223 -0.039 0.000 2.056 181 L HA -0.122 4.216 4.340 -0.003 0.000 0.207 181 L C 2.779 179.582 176.870 -0.112 0.000 1.078 181 L CA 1.142 55.938 54.840 -0.074 0.000 0.749 181 L CB -0.824 41.207 42.059 -0.045 0.000 0.901 181 L HN -0.086 nan 8.230 nan 0.000 0.433 182 L N -0.451 120.729 121.223 -0.072 0.000 2.027 182 L HA -0.193 4.144 4.340 -0.003 0.000 0.206 182 L C 2.377 179.210 176.870 -0.061 0.000 1.074 182 L CA 1.017 55.814 54.840 -0.071 0.000 0.745 182 L CB -0.725 41.319 42.059 -0.026 0.000 0.898 182 L HN 0.336 nan 8.230 nan 0.000 0.433 183 N N -0.073 118.601 118.700 -0.045 0.000 2.104 183 N HA -0.223 4.515 4.740 -0.003 0.000 0.190 183 N C 1.847 177.329 175.510 -0.047 0.000 1.024 183 N CA 1.251 54.279 53.050 -0.038 0.000 0.853 183 N CB -0.255 38.215 38.487 -0.027 0.000 1.008 183 N HN 0.270 nan 8.380 nan 0.000 0.424 184 E N 0.754 120.920 120.200 -0.057 0.000 2.072 184 E HA 0.123 4.471 4.350 -0.003 0.000 0.190 184 E C 1.795 178.349 176.600 -0.076 0.000 0.982 184 E CA 1.020 57.384 56.400 -0.060 0.000 0.803 184 E CB -0.385 29.279 29.700 -0.059 0.000 0.755 184 E HN 0.316 nan 8.360 nan 0.000 0.453 185 A N 0.593 123.352 122.820 -0.101 0.000 2.015 185 A HA -0.164 4.154 4.320 -0.003 0.000 0.219 185 A C 1.971 179.504 177.584 -0.086 0.000 1.163 185 A CA 1.724 53.692 52.037 -0.115 0.000 0.646 185 A CB -0.531 18.367 19.000 -0.170 0.000 0.806 185 A HN 0.248 nan 8.150 nan 0.000 0.448 186 D N 0.203 120.560 120.400 -0.071 0.000 2.097 186 D HA -0.133 4.505 4.640 -0.003 0.000 0.197 186 D C 2.476 178.742 176.300 -0.057 0.000 0.984 186 D CA 1.938 55.906 54.000 -0.052 0.000 0.826 186 D CB -0.113 40.663 40.800 -0.040 0.000 0.973 186 D HN 0.478 nan 8.370 nan 0.000 0.460 187 S N -0.006 115.656 115.700 -0.063 0.000 2.368 187 S HA -0.127 4.341 4.470 -0.003 0.000 0.225 187 S C 2.443 176.973 174.600 -0.118 0.000 1.030 187 S CA 0.715 58.868 58.200 -0.078 0.000 0.999 187 S CB -0.832 62.329 63.200 -0.065 0.000 0.844 187 S HN 0.320 nan 8.310 nan 0.000 0.459 188 L N 1.314 122.470 121.223 -0.111 0.000 2.083 188 L HA -0.067 4.271 4.340 -0.003 0.000 0.209 188 L C 3.153 179.963 176.870 -0.100 0.000 1.083 188 L CA 1.206 55.971 54.840 -0.125 0.000 0.752 188 L CB -0.784 41.223 42.059 -0.087 0.000 0.899 188 L HN 0.506 nan 8.230 nan 0.000 0.433 189 A N 0.312 123.089 122.820 -0.072 0.000 1.969 189 A HA -0.169 4.149 4.320 -0.003 0.000 0.218 189 A C 2.517 180.074 177.584 -0.044 0.000 1.169 189 A CA 1.799 53.809 52.037 -0.044 0.000 0.635 189 A CB -0.578 18.405 19.000 -0.028 0.000 0.810 189 A HN 0.350 nan 8.150 nan 0.000 0.445 190 K N -0.522 119.842 120.400 -0.060 0.000 2.555 190 K HA 0.317 4.635 4.320 -0.003 0.000 0.193 190 K C 1.377 177.937 176.600 -0.068 0.000 1.032 190 K CA 1.347 57.601 56.287 -0.055 0.000 1.004 190 K CB -0.738 31.729 32.500 -0.056 0.000 0.804 190 K HN 0.343 nan 8.250 nan 0.000 0.496 191 V N 0.005 119.864 119.914 -0.092 0.000 3.570 191 V HA 0.240 4.358 4.120 -0.003 0.000 0.257 191 V C 0.979 177.045 176.094 -0.048 0.000 1.272 191 V CA -0.048 62.189 62.300 -0.104 0.000 1.079 191 V CB -0.028 31.647 31.823 -0.246 0.000 0.829 191 V HN 0.560 nan 8.190 nan 0.000 0.454 192 M N 0.970 120.551 119.600 -0.030 0.000 2.198 192 M HA 0.257 4.735 4.480 -0.003 0.000 0.315 192 M C -2.087 174.222 176.300 0.014 0.000 1.134 192 M CA -1.205 54.097 55.300 0.004 0.000 1.171 192 M CB -0.306 32.304 32.600 0.017 0.000 1.413 192 M HN -0.061 nan 8.290 nan 0.000 0.467 193 P HA -0.052 nan 4.420 nan 0.000 0.263 193 P C -0.080 177.234 177.300 0.023 0.000 1.175 193 P CA 0.320 63.436 63.100 0.028 0.000 0.761 193 P CB 0.319 32.043 31.700 0.040 0.000 0.794 194 S N 0.344 116.053 115.700 0.016 0.000 2.650 194 S HA -0.068 4.400 4.470 -0.003 0.000 0.219 194 S C 0.769 175.376 174.600 0.012 0.000 0.960 194 S CA 0.601 58.808 58.200 0.011 0.000 0.925 194 S CB -0.866 62.338 63.200 0.007 0.000 0.775 194 S HN 0.545 nan 8.310 nan 0.000 0.525 195 D N 0.392 120.803 120.400 0.018 0.000 2.349 195 D HA 0.228 4.866 4.640 -0.003 0.000 0.214 195 D C 0.160 176.472 176.300 0.020 0.000 1.063 195 D CA -0.296 53.714 54.000 0.016 0.000 0.847 195 D CB -0.137 40.673 40.800 0.017 0.000 0.933 195 D HN 0.477 nan 8.370 nan 0.000 0.513 196 I N 1.242 121.828 120.570 0.026 0.000 2.404 196 I HA 0.338 4.506 4.170 -0.003 0.000 0.293 196 I C -2.138 173.990 176.117 0.018 0.000 0.992 196 I CA -2.816 58.502 61.300 0.029 0.000 1.149 196 I CB 1.671 39.702 38.000 0.052 0.000 1.315 196 I HN -0.211 nan 8.210 nan 0.000 0.446 197 P HA -0.058 nan 4.420 nan 0.000 0.268 197 P C 0.598 177.905 177.300 0.012 0.000 1.208 197 P CA -0.289 62.814 63.100 0.004 0.000 0.777 197 P CB 1.060 32.756 31.700 -0.006 0.000 0.875 198 L N 3.055 124.283 121.223 0.009 0.000 2.017 198 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 198 L C 2.471 179.355 176.870 0.023 0.000 1.073 198 L CA 2.080 56.927 54.840 0.012 0.000 0.745 198 L CB -1.106 40.957 42.059 0.007 0.000 0.894 198 L HN 0.351 nan 8.230 nan 0.000 0.432 199 K N -1.121 119.291 120.400 0.020 0.000 2.097 199 K HA -0.199 4.119 4.320 -0.003 0.000 0.206 199 K C 2.117 178.753 176.600 0.060 0.000 1.049 199 K CA 1.664 57.970 56.287 0.031 0.000 0.933 199 K CB -0.098 32.407 32.500 0.008 0.000 0.717 199 K HN 0.529 nan 8.250 nan 0.000 0.442 200 Q N -0.285 119.541 119.800 0.043 0.000 2.119 200 Q HA -0.092 4.246 4.340 -0.003 0.000 0.201 200 Q C 2.142 178.223 176.000 0.136 0.000 0.972 200 Q CA 1.100 56.950 55.803 0.079 0.000 0.847 200 Q CB 0.061 28.811 28.738 0.019 0.000 0.903 200 Q HN 0.276 nan 8.270 nan 0.000 0.433 201 R N 0.284 120.831 120.500 0.078 0.000 2.092 201 R HA -0.042 4.296 4.340 -0.003 0.000 0.231 201 R C 2.273 178.601 176.300 0.047 0.000 1.119 201 R CA 0.858 56.992 56.100 0.058 0.000 0.970 201 R CB -0.048 30.269 30.300 0.029 0.000 0.864 201 R HN 0.172 nan 8.270 nan 0.000 0.440 202 R N -0.604 119.929 120.500 0.056 0.000 2.081 202 R HA -0.185 4.153 4.340 -0.003 0.000 0.235 202 R C 1.974 178.304 176.300 0.050 0.000 1.131 202 R CA 1.570 57.690 56.100 0.034 0.000 0.960 202 R CB -0.340 29.983 30.300 0.038 0.000 0.856 202 R HN 0.324 nan 8.270 nan 0.000 0.436 203 W N 1.516 122.779 121.300 -0.062 0.000 2.363 203 W HA -0.118 4.541 4.660 -0.002 0.000 0.296 203 W C 1.613 178.092 176.519 -0.068 0.000 1.212 203 W CA 1.138 58.444 57.345 -0.065 0.000 1.260 203 W CB -0.259 29.169 29.460 -0.053 0.000 1.131 203 W HN -0.031 nan 8.180 nan 0.000 0.530 204 L N 0.230 121.441 121.223 -0.019 0.000 2.083 204 L HA -0.118 4.220 4.340 -0.003 0.000 0.209 204 L C 2.681 179.415 176.870 -0.227 0.000 1.083 204 L CA 1.553 56.283 54.840 -0.184 0.000 0.752 204 L CB -1.407 40.648 42.059 -0.007 0.000 0.899 204 L HN 0.206 nan 8.230 nan 0.000 0.433 205 G N -0.353 108.356 108.800 -0.152 0.000 2.408 205 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.217 205 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.217 205 G C 1.548 176.324 174.900 -0.206 0.000 1.150 205 G CA 0.370 45.383 45.100 -0.145 0.000 0.776 205 G HN 0.157 nan 8.290 nan 0.000 0.542 206 L N 0.269 121.323 121.223 -0.282 0.000 2.046 206 L HA -0.026 4.312 4.340 -0.003 0.000 0.208 206 L C 2.896 179.552 176.870 -0.355 0.000 1.077 206 L CA 1.559 56.191 54.840 -0.347 0.000 0.747 206 L CB -0.396 41.416 42.059 -0.412 0.000 0.896 206 L HN 0.144 nan 8.230 nan 0.000 0.432 207 Q N -1.267 118.233 119.800 -0.500 0.000 2.119 207 Q HA -0.180 4.158 4.340 -0.003 0.000 0.201 207 Q C 2.251 178.103 176.000 -0.246 0.000 0.972 207 Q CA 1.739 57.268 55.803 -0.457 0.000 0.847 207 Q CB -0.309 27.997 28.738 -0.720 0.000 0.903 207 Q HN 0.547 nan 8.270 nan 0.000 0.433 208 M N 0.011 119.488 119.600 -0.205 0.000 2.132 208 M HA -0.134 4.344 4.480 -0.003 0.000 0.263 208 M C 2.076 178.324 176.300 -0.086 0.000 1.065 208 M CA 1.203 56.435 55.300 -0.115 0.000 1.122 208 M CB -0.216 32.332 32.600 -0.087 0.000 1.365 208 M HN 0.103 nan 8.290 nan 0.000 0.411 209 L N -0.672 120.489 121.223 -0.102 0.000 2.275 209 L HA -0.159 4.179 4.340 -0.003 0.000 0.215 209 L C 2.254 179.093 176.870 -0.053 0.000 1.119 209 L CA 0.961 55.756 54.840 -0.074 0.000 0.790 209 L CB -0.589 41.416 42.059 -0.091 0.000 0.919 209 L HN 0.351 nan 8.230 nan 0.000 0.443 210 E N 0.367 120.528 120.200 -0.066 0.000 2.158 210 E HA -0.041 4.307 4.350 -0.003 0.000 0.191 210 E C 1.085 177.674 176.600 -0.017 0.000 0.982 210 E CA 0.714 57.097 56.400 -0.027 0.000 0.823 210 E CB 0.235 29.918 29.700 -0.030 0.000 0.766 210 E HN 0.405 nan 8.360 nan 0.000 0.468 211 G N 1.933 110.713 108.800 -0.034 0.000 2.245 211 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.130 211 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.130 211 G C -0.729 174.162 174.900 -0.015 0.000 1.040 211 G CA -0.016 45.072 45.100 -0.019 0.000 0.713 211 G HN 0.301 nan 8.290 nan 0.000 0.488 212 D N 0.307 120.687 120.400 -0.035 0.000 2.277 212 D HA 0.492 5.130 4.640 -0.003 0.000 0.249 212 D C 2.033 178.334 176.300 0.001 0.000 1.134 212 D CA -0.162 53.825 54.000 -0.021 0.000 0.863 212 D CB 0.581 41.342 40.800 -0.064 0.000 1.143 212 D HN 0.430 nan 8.370 nan 0.000 0.458 213 I N 1.250 121.837 120.570 0.027 0.000 2.286 213 I HA -0.057 4.111 4.170 -0.003 0.000 0.245 213 I C 2.537 178.698 176.117 0.073 0.000 1.104 213 I CA 1.127 62.452 61.300 0.042 0.000 1.397 213 I CB -1.079 36.946 38.000 0.042 0.000 1.072 213 I HN 0.390 nan 8.210 nan 0.000 0.417 214 Y N 1.301 121.662 120.300 0.102 0.000 2.333 214 Y HA -0.128 4.420 4.550 -0.003 0.000 0.290 214 Y C 2.794 178.850 175.900 0.261 0.000 1.144 214 Y CA 1.858 60.070 58.100 0.186 0.000 1.228 214 Y CB -1.243 37.342 38.460 0.208 0.000 0.985 214 Y HN 0.410 nan 8.280 nan 0.000 0.542 215 S N -0.968 114.810 115.700 0.130 0.000 2.371 215 S HA -0.114 4.354 4.470 -0.003 0.000 0.224 215 S C 2.029 176.708 174.600 0.133 0.000 1.029 215 S CA 0.780 59.038 58.200 0.097 0.000 0.978 215 S CB -0.325 62.829 63.200 -0.076 0.000 0.833 215 S HN 0.722 nan 8.310 nan 0.000 0.466 216 R N 1.116 121.664 120.500 0.079 0.000 2.127 216 R HA -0.045 4.293 4.340 -0.003 0.000 0.238 216 R C 2.443 178.788 176.300 0.076 0.000 1.134 216 R CA 1.163 57.300 56.100 0.062 0.000 0.975 216 R CB -0.447 29.874 30.300 0.036 0.000 0.865 216 R HN 0.411 nan 8.270 nan 0.000 0.447 217 A N 0.106 122.981 122.820 0.091 0.000 1.898 217 A HA -0.163 4.155 4.320 -0.003 0.000 0.216 217 A C 1.746 179.335 177.584 0.009 0.000 1.181 217 A CA 1.072 53.127 52.037 0.031 0.000 0.620 217 A CB -0.599 18.398 19.000 -0.004 0.000 0.819 217 A HN 0.300 nan 8.150 nan 0.000 0.442 218 Y N -0.171 120.155 120.300 0.043 0.000 2.293 218 Y HA -0.021 4.527 4.550 -0.003 0.000 0.291 218 Y C 2.812 178.730 175.900 0.030 0.000 1.137 218 Y CA 0.867 58.994 58.100 0.045 0.000 1.202 218 Y CB -0.256 38.241 38.460 0.061 0.000 0.990 218 Y HN 0.337 nan 8.280 nan 0.000 0.537 219 A N -0.188 122.736 122.820 0.174 0.000 1.969 219 A HA 0.212 4.530 4.320 -0.003 0.000 0.218 219 A C 2.211 179.834 177.584 0.066 0.000 1.169 219 A CA 1.393 53.489 52.037 0.097 0.000 0.635 219 A CB -1.257 17.781 19.000 0.062 0.000 0.810 219 A HN 0.566 nan 8.150 nan 0.000 0.445 220 G N -1.518 107.315 108.800 0.056 0.000 2.574 220 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.301 220 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.301 220 G C 1.097 176.024 174.900 0.046 0.000 1.166 220 G CA 1.691 46.814 45.100 0.039 0.000 0.971 220 G HN 1.383 nan 8.290 nan 0.000 0.542 221 E N 0.692 120.923 120.200 0.051 0.000 2.478 221 E HA 0.452 4.800 4.350 -0.003 0.000 0.198 221 E C 2.733 179.412 176.600 0.132 0.000 1.046 221 E CA 1.987 58.433 56.400 0.077 0.000 0.870 221 E CB -0.525 29.220 29.700 0.074 0.000 0.818 221 E HN 1.906 nan 8.360 nan 0.000 0.527 222 A N 1.270 124.141 122.820 0.086 0.000 2.014 222 A HA -0.025 4.293 4.320 -0.003 0.000 0.218 222 A C 2.640 180.297 177.584 0.122 0.000 1.163 222 A CA 1.931 54.014 52.037 0.076 0.000 0.652 222 A CB -0.464 18.539 19.000 0.006 0.000 0.808 222 A HN 0.802 nan 8.150 nan 0.000 0.449 223 S N -0.385 115.367 115.700 0.086 0.000 2.474 223 S HA -0.158 4.310 4.470 -0.003 0.000 0.235 223 S C 1.607 176.242 174.600 0.060 0.000 0.997 223 S CA 1.056 59.293 58.200 0.061 0.000 0.949 223 S CB -0.376 62.847 63.200 0.039 0.000 0.766 223 S HN 0.616 nan 8.310 nan 0.000 0.517 224 Q N 0.701 120.550 119.800 0.080 0.000 2.297 224 Q HA -0.020 4.318 4.340 -0.003 0.000 0.204 224 Q C 1.474 177.423 176.000 -0.086 0.000 0.962 224 Q CA 1.096 56.892 55.803 -0.011 0.000 0.879 224 Q CB -0.437 28.271 28.738 -0.049 0.000 0.947 224 Q HN 0.831 nan 8.270 nan 0.000 0.462 225 H N -0.437 118.627 119.070 -0.011 0.000 2.562 225 H HA 0.068 4.622 4.556 -0.003 0.000 0.267 225 H C 2.026 177.343 175.328 -0.018 0.000 0.959 225 H CA -0.076 55.964 56.048 -0.014 0.000 1.204 225 H CB 0.481 30.234 29.762 -0.015 0.000 1.430 225 H HN 0.078 nan 8.280 nan 0.000 0.545 226 L N 1.914 123.192 121.223 0.091 0.000 2.013 226 L HA -0.209 4.129 4.340 -0.003 0.000 0.212 226 L C 1.211 178.090 176.870 0.016 0.000 1.073 226 L CA 1.993 56.856 54.840 0.038 0.000 0.753 226 L CB -0.355 41.715 42.059 0.020 0.000 0.890 226 L HN 0.085 nan 8.230 nan 0.000 0.432 227 D N -0.297 120.106 120.400 0.006 0.000 2.117 227 D HA -0.145 4.493 4.640 -0.003 0.000 0.197 227 D C 2.198 178.495 176.300 -0.005 0.000 0.987 227 D CA 1.383 55.380 54.000 -0.005 0.000 0.829 227 D CB -0.309 40.484 40.800 -0.013 0.000 0.961 227 D HN 0.510 nan 8.370 nan 0.000 0.460 228 A N 0.889 123.707 122.820 -0.003 0.000 1.930 228 A HA 0.043 4.361 4.320 -0.003 0.000 0.217 228 A C 2.262 179.853 177.584 0.011 0.000 1.175 228 A CA 1.768 53.805 52.037 0.000 0.000 0.627 228 A CB -0.869 18.129 19.000 -0.003 0.000 0.815 228 A HN 0.240 nan 8.150 nan 0.000 0.443 229 A N -0.223 122.611 122.820 0.023 0.000 1.877 229 A HA -0.020 4.298 4.320 -0.003 0.000 0.216 229 A C 2.175 179.754 177.584 -0.009 0.000 1.186 229 A CA 1.471 53.514 52.037 0.011 0.000 0.620 229 A CB -0.599 18.409 19.000 0.013 0.000 0.822 229 A HN 0.456 nan 8.150 nan 0.000 0.443 230 L N -0.806 120.412 121.223 -0.010 0.000 2.056 230 L HA -0.179 4.159 4.340 -0.003 0.000 0.207 230 L C 3.121 179.981 176.870 -0.017 0.000 1.078 230 L CA 1.029 55.859 54.840 -0.017 0.000 0.749 230 L CB -0.536 41.515 42.059 -0.013 0.000 0.901 230 L HN 0.443 nan 8.230 nan 0.000 0.433 231 A N -0.089 122.724 122.820 -0.012 0.000 1.877 231 A HA -0.252 4.066 4.320 -0.003 0.000 0.216 231 A C 2.418 179.994 177.584 -0.014 0.000 1.186 231 A CA 1.745 53.775 52.037 -0.012 0.000 0.620 231 A CB -0.592 18.402 19.000 -0.010 0.000 0.822 231 A HN 0.292 nan 8.150 nan 0.000 0.443 232 R N -0.728 119.765 120.500 -0.012 0.000 2.105 232 R HA -0.070 4.268 4.340 -0.003 0.000 0.239 232 R C 1.996 178.283 176.300 -0.022 0.000 1.135 232 R CA 1.451 57.543 56.100 -0.013 0.000 0.967 232 R CB -0.369 29.927 30.300 -0.007 0.000 0.861 232 R HN 0.561 nan 8.270 nan 0.000 0.442 233 L N 0.010 121.216 121.223 -0.029 0.000 2.141 233 L HA -0.106 4.232 4.340 -0.003 0.000 0.209 233 L C 2.341 179.181 176.870 -0.050 0.000 1.094 233 L CA 0.815 55.628 54.840 -0.044 0.000 0.763 233 L CB -0.218 41.810 42.059 -0.051 0.000 0.908 233 L HN 0.087 nan 8.230 nan 0.000 0.437 234 R N 0.268 120.747 120.500 -0.036 0.000 2.285 234 R HA -0.086 4.252 4.340 -0.003 0.000 0.213 234 R C 1.551 177.834 176.300 -0.028 0.000 1.068 234 R CA 0.794 56.875 56.100 -0.032 0.000 1.004 234 R CB -0.709 29.579 30.300 -0.019 0.000 0.873 234 R HN 0.604 nan 8.270 nan 0.000 0.467 235 N N 0.280 118.965 118.700 -0.026 0.000 2.173 235 N HA -0.133 4.605 4.740 -0.003 0.000 0.184 235 N C 2.117 177.613 175.510 -0.024 0.000 1.025 235 N CA 1.320 54.358 53.050 -0.020 0.000 0.852 235 N CB 0.005 38.483 38.487 -0.016 0.000 0.998 235 N HN 0.356 nan 8.380 nan 0.000 0.427 236 E N 1.953 122.131 120.200 -0.036 0.000 2.060 236 E HA 0.068 4.416 4.350 -0.003 0.000 0.189 236 E C 0.953 177.517 176.600 -0.060 0.000 0.974 236 E CA 0.989 57.365 56.400 -0.040 0.000 0.808 236 E CB -0.488 29.187 29.700 -0.042 0.000 0.768 236 E HN 0.468 nan 8.360 nan 0.000 0.453 237 M N -1.724 117.813 119.600 -0.105 0.000 2.528 237 M HA 0.526 5.004 4.480 -0.003 0.000 0.321 237 M C 0.023 176.260 176.300 -0.105 0.000 1.153 237 M CA -0.645 54.552 55.300 -0.173 0.000 0.951 237 M CB 2.655 34.987 32.600 -0.446 0.000 1.705 237 M HN -0.047 nan 8.290 nan 0.000 0.451 238 D N 0.606 120.983 120.400 -0.039 0.000 2.149 238 D HA -0.069 4.569 4.640 -0.003 0.000 0.201 238 D C -0.583 175.732 176.300 0.026 0.000 0.972 238 D CA 1.373 55.382 54.000 0.015 0.000 0.835 238 D CB 0.535 41.368 40.800 0.056 0.000 0.966 238 D HN 0.786 nan 8.370 nan 0.000 0.476 239 D N -1.387 119.051 120.400 0.064 0.000 2.479 239 D HA 0.203 4.841 4.640 -0.003 0.000 0.246 239 D C -2.114 174.269 176.300 0.138 0.000 1.336 239 D CA -1.735 52.323 54.000 0.097 0.000 0.967 239 D CB 2.134 43.009 40.800 0.125 0.000 1.275 239 D HN -0.151 nan 8.370 nan 0.000 0.577 240 P HA 0.009 nan 4.420 nan 0.000 0.215 240 P C 1.183 178.543 177.300 0.099 0.000 1.157 240 P CA 1.104 64.217 63.100 0.022 0.000 0.859 240 P CB 0.271 31.958 31.700 -0.023 0.000 0.786 241 A N 0.277 123.141 122.820 0.073 0.000 1.908 241 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 241 A C 2.202 179.849 177.584 0.105 0.000 1.181 241 A CA 1.431 53.509 52.037 0.069 0.000 0.627 241 A CB -1.743 17.282 19.000 0.042 0.000 0.818 241 A HN 0.133 nan 8.150 nan 0.000 0.445 242 L N -1.063 120.232 121.223 0.120 0.000 2.056 242 L HA -0.166 4.172 4.340 -0.003 0.000 0.207 242 L C 2.328 179.252 176.870 0.090 0.000 1.078 242 L CA 2.467 57.358 54.840 0.086 0.000 0.749 242 L CB -1.111 40.983 42.059 0.057 0.000 0.901 242 L HN 0.543 nan 8.230 nan 0.000 0.433 243 H N -0.431 118.680 119.070 0.067 0.000 2.421 243 H HA -0.102 4.452 4.556 -0.003 0.000 0.298 243 H C 2.226 177.645 175.328 0.151 0.000 1.087 243 H CA 1.843 57.947 56.048 0.094 0.000 1.330 243 H CB 0.002 29.812 29.762 0.080 0.000 1.388 243 H HN 0.322 nan 8.280 nan 0.000 0.526 244 I N -0.258 120.476 120.570 0.273 0.000 2.202 244 I HA -0.230 3.938 4.170 -0.003 0.000 0.242 244 I C 2.586 178.878 176.117 0.292 0.000 1.091 244 I CA 0.989 62.477 61.300 0.312 0.000 1.368 244 I CB -0.322 37.782 38.000 0.173 0.000 1.058 244 I HN 0.294 nan 8.210 nan 0.000 0.410 245 A N 0.388 123.337 122.820 0.216 0.000 1.933 245 A HA -0.232 4.085 4.320 -0.003 0.000 0.218 245 A C 1.908 179.619 177.584 0.212 0.000 1.175 245 A CA 2.068 54.242 52.037 0.227 0.000 0.628 245 A CB -0.590 18.503 19.000 0.155 0.000 0.814 245 A HN 0.322 nan 8.150 nan 0.000 0.444 246 D N -0.029 120.454 120.400 0.137 0.000 2.117 246 D HA -0.016 4.622 4.640 -0.003 0.000 0.197 246 D C 2.216 178.614 176.300 0.163 0.000 0.987 246 D CA 1.536 55.608 54.000 0.120 0.000 0.829 246 D CB -0.333 40.468 40.800 0.001 0.000 0.961 246 D HN 0.402 nan 8.370 nan 0.000 0.460 247 A N 0.461 123.353 122.820 0.120 0.000 1.972 247 A HA -0.158 4.160 4.320 -0.003 0.000 0.219 247 A C 2.133 179.709 177.584 -0.013 0.000 1.169 247 A CA 1.172 53.226 52.037 0.029 0.000 0.635 247 A CB -0.320 18.650 19.000 -0.050 0.000 0.810 247 A HN 0.111 nan 8.150 nan 0.000 0.446 248 R N -2.230 118.317 120.500 0.077 0.000 2.073 248 R HA -0.093 4.245 4.340 -0.003 0.000 0.229 248 R C 2.166 178.561 176.300 0.158 0.000 1.120 248 R CA 1.557 57.710 56.100 0.089 0.000 0.967 248 R CB -0.487 29.911 30.300 0.164 0.000 0.862 248 R HN 0.710 nan 8.270 nan 0.000 0.436 249 Y N 1.847 122.219 120.300 0.120 0.000 2.200 249 Y HA -0.249 4.299 4.550 -0.003 0.000 0.290 249 Y C 2.558 178.486 175.900 0.047 0.000 1.137 249 Y CA 1.646 59.807 58.100 0.101 0.000 1.163 249 Y CB -0.175 38.331 38.460 0.077 0.000 0.988 249 Y HN 0.054 nan 8.280 nan 0.000 0.518 250 Q N -0.266 119.555 119.800 0.034 0.000 2.045 250 Q HA -0.312 4.026 4.340 -0.003 0.000 0.206 250 Q C 2.546 178.465 176.000 -0.134 0.000 0.991 250 Q CA 2.425 58.187 55.803 -0.068 0.000 0.851 250 Q CB -0.920 27.830 28.738 0.021 0.000 0.911 250 Q HN 0.666 nan 8.270 nan 0.000 0.418 251 C N 0.119 119.366 119.300 -0.088 0.000 2.413 251 C HA -0.138 4.320 4.460 -0.003 0.000 0.276 251 C C 2.650 177.582 174.990 -0.097 0.000 1.248 251 C CA 0.868 59.834 59.018 -0.086 0.000 1.742 251 C CB -1.118 26.573 27.740 -0.081 0.000 2.017 251 C HN 0.636 nan 8.230 nan 0.000 0.481 252 I N 1.187 121.693 120.570 -0.107 0.000 2.286 252 I HA -0.085 4.083 4.170 -0.003 0.000 0.245 252 I C 2.849 178.868 176.117 -0.163 0.000 1.104 252 I CA 1.485 62.728 61.300 -0.095 0.000 1.397 252 I CB -0.498 37.492 38.000 -0.017 0.000 1.072 252 I HN 0.384 nan 8.210 nan 0.000 0.417 253 A N 0.661 123.287 122.820 -0.323 0.000 1.930 253 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 253 A C 2.514 179.992 177.584 -0.177 0.000 1.175 253 A CA 1.697 53.541 52.037 -0.321 0.000 0.627 253 A CB -0.744 17.917 19.000 -0.565 0.000 0.815 253 A HN 0.419 nan 8.150 nan 0.000 0.443 254 A N -0.041 122.687 122.820 -0.153 0.000 1.902 254 A HA -0.062 4.256 4.320 -0.003 0.000 0.217 254 A C 2.110 179.651 177.584 -0.071 0.000 1.181 254 A CA 1.498 53.478 52.037 -0.095 0.000 0.623 254 A CB -0.556 18.394 19.000 -0.084 0.000 0.818 254 A HN 0.484 nan 8.150 nan 0.000 0.443 255 I N -0.688 119.840 120.570 -0.069 0.000 2.202 255 I HA -0.308 3.860 4.170 -0.003 0.000 0.242 255 I C 2.470 178.562 176.117 -0.040 0.000 1.091 255 I CA 1.096 62.368 61.300 -0.047 0.000 1.368 255 I CB -0.416 37.561 38.000 -0.038 0.000 1.058 255 I HN 0.369 nan 8.210 nan 0.000 0.410 256 C N 0.721 119.992 119.300 -0.049 0.000 2.411 256 C HA -0.188 4.270 4.460 -0.003 0.000 0.279 256 C C 2.325 177.296 174.990 -0.031 0.000 1.288 256 C CA 1.050 60.047 59.018 -0.036 0.000 1.764 256 C CB -1.143 26.573 27.740 -0.041 0.000 1.974 256 C HN 0.527 nan 8.230 nan 0.000 0.498 257 D N 0.235 120.611 120.400 -0.040 0.000 2.162 257 D HA -0.058 4.580 4.640 -0.003 0.000 0.203 257 D C 2.067 178.353 176.300 -0.024 0.000 0.967 257 D CA 0.827 54.809 54.000 -0.031 0.000 0.840 257 D CB -0.158 40.620 40.800 -0.036 0.000 0.972 257 D HN 0.286 nan 8.370 nan 0.000 0.482 258 V N -0.018 119.880 119.914 -0.026 0.000 2.788 258 V HA -0.054 4.064 4.120 -0.003 0.000 0.251 258 V C 2.062 178.146 176.094 -0.016 0.000 1.068 258 V CA 0.750 63.037 62.300 -0.021 0.000 1.090 258 V CB 0.148 31.956 31.823 -0.024 0.000 0.710 258 V HN 0.068 nan 8.190 nan 0.000 0.467 259 V N -0.199 119.705 119.914 -0.016 0.000 3.307 259 V HA 0.179 4.297 4.120 -0.003 0.000 0.253 259 V C 0.891 176.980 176.094 -0.008 0.000 1.149 259 V CA 1.059 63.352 62.300 -0.011 0.000 1.112 259 V CB 0.425 32.241 31.823 -0.011 0.000 0.777 259 V HN 0.691 nan 8.190 nan 0.000 0.464 260 S N 0.000 115.695 115.700 -0.009 0.000 2.498 260 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 260 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 260 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 260 S HN 0.000 nan 8.310 nan 0.000 0.517