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 1og1_1_A DATA FIRST_RESID 4 DATA SEQUENCE PLMLDTAPNA FDDQYEGcVN KMEEKAPLLL QEDFNMNAKL KVAWEEAKKR DATA SEQUENCE WNNIKPSRSY PKGFNDFHGT ALVAYTGSIA VDFNRAVREF KENPGQFHYK DATA SEQUENCE AFHYYLTRAL QLLSNGDcHS VYRGTKTRFH YTGAGSVRFG QFTSSSLSKK DATA SEQUENCE VAQSQEFFSD HGTLFIIKTc LGVYIKEFSF RPDQEEVLIP GYEVYQKVRT DATA SEQUENCE QGYNEIFLDS PKRKKSNYNc LYS 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.110 177.300 -0.317 0.000 1.155 4 P CA 0.000 62.878 63.100 -0.371 0.000 0.800 4 P CB 0.000 31.238 31.700 -0.769 0.000 0.726 5 L N 0.800 121.741 121.223 -0.470 0.000 2.330 5 L HA 0.591 4.930 4.340 -0.002 0.000 0.271 5 L C 0.250 177.003 176.870 -0.195 0.000 1.013 5 L CA -1.125 53.473 54.840 -0.403 0.000 0.816 5 L CB 1.391 42.982 42.059 -0.780 0.000 1.287 5 L HN 0.272 nan 8.230 nan 0.000 0.435 6 M N 3.186 122.802 119.600 0.028 0.000 2.277 6 M HA 0.373 4.852 4.480 -0.002 0.000 0.350 6 M C -0.538 175.966 176.300 0.340 0.000 1.180 6 M CA -0.312 55.095 55.300 0.178 0.000 1.103 6 M CB 1.384 34.062 32.600 0.131 0.000 1.577 6 M HN 0.399 nan 8.290 nan 0.000 0.459 7 L N 4.299 125.764 121.223 0.403 0.000 2.298 7 L HA 0.390 4.729 4.340 -0.002 0.000 0.284 7 L C -0.913 176.154 176.870 0.328 0.000 1.013 7 L CA -0.010 55.086 54.840 0.427 0.000 0.824 7 L CB 0.955 43.320 42.059 0.510 0.000 1.221 7 L HN 0.844 nan 8.230 nan 0.000 0.418 8 D N 0.556 121.088 120.400 0.221 0.000 3.455 8 D HA 0.137 4.776 4.640 -0.002 0.000 0.320 8 D C 0.539 176.908 176.300 0.115 0.000 1.401 8 D CA 0.186 54.291 54.000 0.176 0.000 0.982 8 D CB 0.709 41.577 40.800 0.114 0.000 1.397 8 D HN 0.289 nan 8.370 nan 0.000 0.607 9 T N -2.947 111.657 114.554 0.083 0.000 3.169 9 T HA 0.446 4.795 4.350 -0.002 0.000 0.250 9 T C 1.108 175.834 174.700 0.043 0.000 1.111 9 T CA 0.429 62.557 62.100 0.047 0.000 1.010 9 T CB -0.857 68.030 68.868 0.031 0.000 0.984 9 T HN 1.461 nan 8.240 nan 0.000 0.537 10 A N 2.653 125.514 122.820 0.068 0.000 2.610 10 A HA -0.078 4.241 4.320 -0.002 0.000 0.299 10 A C -0.305 177.324 177.584 0.075 0.000 1.487 10 A CA 0.511 52.598 52.037 0.083 0.000 0.743 10 A CB -1.964 17.085 19.000 0.081 0.000 1.070 10 A HN 0.549 nan 8.150 nan 0.000 0.439 11 P HA -0.140 nan 4.420 nan 0.000 0.222 11 P C 0.765 178.121 177.300 0.093 0.000 1.147 11 P CA 1.419 64.551 63.100 0.053 0.000 0.790 11 P CB -0.028 31.695 31.700 0.038 0.000 0.780 12 N N -0.473 118.304 118.700 0.127 0.000 2.236 12 N HA 0.152 4.891 4.740 -0.002 0.000 0.196 12 N C 0.685 176.351 175.510 0.259 0.000 1.114 12 N CA -0.039 53.126 53.050 0.192 0.000 0.859 12 N CB 0.330 38.907 38.487 0.149 0.000 0.982 12 N HN 0.108 nan 8.380 nan 0.000 0.493 13 A N 0.887 123.826 122.820 0.200 0.000 2.407 13 A HA 0.238 4.557 4.320 -0.002 0.000 0.248 13 A C -0.386 177.270 177.584 0.121 0.000 1.082 13 A CA -0.333 51.800 52.037 0.161 0.000 0.785 13 A CB -0.009 19.053 19.000 0.104 0.000 1.020 13 A HN 0.186 nan 8.150 nan 0.000 0.489 14 F N 2.989 122.752 119.950 -0.312 0.000 2.462 14 F HA 0.285 4.811 4.527 -0.002 0.000 0.360 14 F C 0.266 175.834 175.800 -0.387 0.000 1.134 14 F CA -1.046 56.428 58.000 -0.876 0.000 1.148 14 F CB 0.650 38.677 39.000 -1.622 0.000 1.147 14 F HN 0.593 nan 8.300 nan 0.000 0.550 15 D N 2.398 122.469 120.400 -0.548 0.000 2.538 15 D HA 0.042 4.681 4.640 -0.002 0.000 0.231 15 D C -0.092 175.940 176.300 -0.448 0.000 1.229 15 D CA -0.371 53.455 54.000 -0.290 0.000 0.828 15 D CB -0.710 40.045 40.800 -0.075 0.000 1.035 15 D HN 0.272 nan 8.370 nan 0.000 0.495 16 D N 1.295 121.095 120.400 -0.999 0.000 2.586 16 D HA -0.088 4.551 4.640 -0.002 0.000 0.234 16 D C 0.597 176.486 176.300 -0.684 0.000 1.132 16 D CA 0.610 54.023 54.000 -0.977 0.000 0.860 16 D CB 0.958 40.867 40.800 -1.485 0.000 1.159 16 D HN 0.250 nan 8.370 nan 0.000 0.490 17 Q N 2.328 121.719 119.800 -0.682 0.000 2.319 17 Q HA 0.000 4.339 4.340 -0.002 0.000 0.209 17 Q C -0.250 175.650 176.000 -0.167 0.000 0.884 17 Q CA -0.289 55.196 55.803 -0.531 0.000 0.938 17 Q CB 0.404 28.707 28.738 -0.724 0.000 1.098 17 Q HN 0.593 nan 8.270 nan 0.000 0.517 18 Y N 0.897 121.159 120.300 -0.063 0.000 3.234 18 Y HA -0.255 4.294 4.550 -0.002 0.000 0.207 18 Y C -0.562 175.337 175.900 -0.001 0.000 1.316 18 Y CA 0.300 58.419 58.100 0.031 0.000 1.309 18 Y CB -2.415 36.169 38.460 0.207 0.000 1.408 18 Y HN 0.147 nan 8.280 nan 0.000 0.544 19 E N 0.692 120.886 120.200 -0.010 0.000 2.180 19 E HA 0.376 4.725 4.350 -0.002 0.000 0.283 19 E C 1.309 177.916 176.600 0.011 0.000 1.061 19 E CA 0.478 56.873 56.400 -0.009 0.000 0.861 19 E CB 0.954 30.613 29.700 -0.068 0.000 1.056 19 E HN 0.625 nan 8.360 nan 0.000 0.407 20 G N 2.748 111.569 108.800 0.035 0.000 2.176 20 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.253 20 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.253 20 G C 0.725 175.650 174.900 0.042 0.000 0.979 20 G CA 0.192 45.310 45.100 0.029 0.000 0.641 20 G HN 0.720 nan 8.290 nan 0.000 0.530 21 c N -1.162 117.484 118.600 0.076 0.000 3.226 21 c HA 0.738 5.307 4.570 -0.002 0.000 0.258 21 c C 2.015 176.135 174.090 0.050 0.000 1.688 21 c CA 0.255 56.620 56.329 0.060 0.000 1.774 21 c CB -0.626 41.924 42.510 0.066 0.000 3.167 21 c HN 0.236 nan 8.230 nan 0.000 0.509 22 V N 2.724 122.696 119.914 0.097 0.000 2.343 22 V HA -0.200 3.919 4.120 -0.002 0.000 0.247 22 V C 2.492 178.610 176.094 0.039 0.000 1.051 22 V CA 2.544 64.915 62.300 0.117 0.000 1.036 22 V CB -0.424 31.500 31.823 0.168 0.000 0.654 22 V HN 0.639 nan 8.190 nan 0.000 0.451 23 N N 0.250 118.970 118.700 0.033 0.000 2.120 23 N HA -0.170 4.569 4.740 -0.002 0.000 0.188 23 N C 1.860 177.353 175.510 -0.030 0.000 1.024 23 N CA 1.329 54.390 53.050 0.019 0.000 0.852 23 N CB -0.347 38.156 38.487 0.026 0.000 1.003 23 N HN 0.358 nan 8.380 nan 0.000 0.424 24 K N 0.841 121.212 120.400 -0.048 0.000 2.097 24 K HA 0.072 4.391 4.320 -0.002 0.000 0.205 24 K C 1.771 178.270 176.600 -0.169 0.000 1.050 24 K CA 0.931 57.173 56.287 -0.075 0.000 0.938 24 K CB -0.196 32.276 32.500 -0.047 0.000 0.718 24 K HN -0.020 nan 8.250 nan 0.000 0.442 25 M N 0.993 120.416 119.600 -0.296 0.000 2.156 25 M HA -0.043 4.436 4.480 -0.002 0.000 0.264 25 M C 1.635 177.582 176.300 -0.588 0.000 1.067 25 M CA 1.434 56.346 55.300 -0.645 0.000 1.131 25 M CB -0.834 30.930 32.600 -1.394 0.000 1.368 25 M HN 0.146 nan 8.290 nan 0.000 0.416 26 E N 0.287 120.307 120.200 -0.301 0.000 2.209 26 E HA -0.180 4.169 4.350 -0.002 0.000 0.196 26 E C 1.820 178.364 176.600 -0.093 0.000 0.993 26 E CA 0.968 57.330 56.400 -0.064 0.000 0.819 26 E CB -0.185 29.580 29.700 0.109 0.000 0.745 26 E HN 0.615 nan 8.360 nan 0.000 0.477 27 E N 0.120 120.254 120.200 -0.111 0.000 2.170 27 E HA -0.062 4.287 4.350 -0.002 0.000 0.191 27 E C 1.942 178.471 176.600 -0.118 0.000 0.981 27 E CA 0.505 56.857 56.400 -0.080 0.000 0.830 27 E CB 0.185 29.853 29.700 -0.053 0.000 0.775 27 E HN 0.012 nan 8.360 nan 0.000 0.470 28 K N 0.178 120.473 120.400 -0.175 0.000 2.334 28 K HA 0.138 4.457 4.320 -0.002 0.000 0.195 28 K C 1.898 178.354 176.600 -0.238 0.000 1.045 28 K CA 0.630 56.813 56.287 -0.174 0.000 1.004 28 K CB 0.252 32.666 32.500 -0.144 0.000 0.837 28 K HN 0.003 nan 8.250 nan 0.000 0.510 29 A N 1.947 124.548 122.820 -0.365 0.000 1.972 29 A HA -0.033 4.286 4.320 -0.002 0.000 0.219 29 A C -0.788 176.582 177.584 -0.357 0.000 1.169 29 A CA 0.935 52.696 52.037 -0.460 0.000 0.635 29 A CB -1.192 17.284 19.000 -0.874 0.000 0.810 29 A HN 0.274 nan 8.150 nan 0.000 0.446 30 P HA -0.126 nan 4.420 nan 0.000 0.216 30 P C 1.418 178.601 177.300 -0.194 0.000 1.150 30 P CA 0.831 63.770 63.100 -0.268 0.000 0.837 30 P CB -0.078 31.542 31.700 -0.133 0.000 0.786 31 L N -1.643 119.479 121.223 -0.169 0.000 2.027 31 L HA -0.139 4.200 4.340 -0.002 0.000 0.206 31 L C 2.443 179.199 176.870 -0.189 0.000 1.074 31 L CA 1.247 55.999 54.840 -0.147 0.000 0.745 31 L CB -0.972 41.022 42.059 -0.109 0.000 0.898 31 L HN -0.072 nan 8.230 nan 0.000 0.433 32 L N -0.850 120.249 121.223 -0.207 0.000 2.079 32 L HA -0.256 4.083 4.340 -0.002 0.000 0.210 32 L C 2.552 179.251 176.870 -0.285 0.000 1.081 32 L CA 0.835 55.544 54.840 -0.217 0.000 0.752 32 L CB -0.443 41.492 42.059 -0.207 0.000 0.896 32 L HN 0.264 nan 8.230 nan 0.000 0.433 33 L N -0.061 120.942 121.223 -0.366 0.000 2.046 33 L HA -0.259 4.080 4.340 -0.002 0.000 0.208 33 L C 2.643 179.018 176.870 -0.824 0.000 1.077 33 L CA 1.769 56.238 54.840 -0.618 0.000 0.747 33 L CB -0.595 41.044 42.059 -0.698 0.000 0.896 33 L HN 0.308 nan 8.230 nan 0.000 0.432 34 Q N -0.713 118.765 119.800 -0.537 0.000 2.124 34 Q HA -0.250 4.089 4.340 -0.002 0.000 0.202 34 Q C 1.991 177.840 176.000 -0.252 0.000 0.977 34 Q CA 1.996 57.568 55.803 -0.386 0.000 0.850 34 Q CB -0.111 28.504 28.738 -0.204 0.000 0.901 34 Q HN 0.644 nan 8.270 nan 0.000 0.429 35 E N 0.354 120.418 120.200 -0.227 0.000 2.031 35 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 35 E C 1.819 178.314 176.600 -0.174 0.000 0.994 35 E CA 1.290 57.590 56.400 -0.167 0.000 0.800 35 E CB 0.002 29.614 29.700 -0.147 0.000 0.752 35 E HN 0.445 nan 8.360 nan 0.000 0.447 36 D N 0.294 120.571 120.400 -0.205 0.000 2.106 36 D HA -0.181 4.458 4.640 -0.002 0.000 0.191 36 D C 1.787 178.055 176.300 -0.054 0.000 0.997 36 D CA 1.039 54.940 54.000 -0.164 0.000 0.834 36 D CB -0.316 40.377 40.800 -0.178 0.000 0.956 36 D HN 0.101 nan 8.370 nan 0.000 0.448 37 F N 1.405 121.208 119.950 -0.246 0.000 2.095 37 F HA -0.110 4.416 4.527 -0.002 0.000 0.298 37 F C 2.203 177.885 175.800 -0.196 0.000 1.104 37 F CA 0.622 58.493 58.000 -0.215 0.000 1.232 37 F CB -1.300 37.594 39.000 -0.177 0.000 0.987 37 F HN -0.033 nan 8.300 nan 0.000 0.475 38 N N -0.151 118.559 118.700 0.016 0.000 2.258 38 N HA -0.180 4.559 4.740 -0.002 0.000 0.187 38 N C 1.505 176.928 175.510 -0.144 0.000 1.012 38 N CA 1.177 54.191 53.050 -0.061 0.000 0.870 38 N CB -0.311 38.130 38.487 -0.077 0.000 0.977 38 N HN 0.301 nan 8.380 nan 0.000 0.434 39 M N -1.021 118.427 119.600 -0.253 0.000 2.496 39 M HA 0.168 4.647 4.480 -0.002 0.000 0.330 39 M C -0.258 175.812 176.300 -0.382 0.000 1.133 39 M CA -0.076 54.970 55.300 -0.423 0.000 0.964 39 M CB 0.460 32.556 32.600 -0.840 0.000 1.401 39 M HN -0.123 nan 8.290 nan 0.000 0.520 40 N N 0.650 119.210 118.700 -0.233 0.000 2.710 40 N HA 0.359 5.098 4.740 -0.002 0.000 0.244 40 N C 0.156 175.565 175.510 -0.169 0.000 1.321 40 N CA 0.096 53.027 53.050 -0.199 0.000 0.758 40 N CB 0.968 39.280 38.487 -0.293 0.000 1.284 40 N HN 0.150 nan 8.380 nan 0.000 0.530 41 A N 2.544 125.286 122.820 -0.131 0.000 1.908 41 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 41 A C 1.954 179.454 177.584 -0.139 0.000 1.181 41 A CA 1.342 53.303 52.037 -0.127 0.000 0.627 41 A CB -0.138 18.811 19.000 -0.085 0.000 0.818 41 A HN 0.609 nan 8.150 nan 0.000 0.445 42 K N -0.961 119.376 120.400 -0.104 0.000 2.057 42 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 42 K C 1.952 178.477 176.600 -0.125 0.000 1.049 42 K CA 1.412 57.648 56.287 -0.085 0.000 0.931 42 K CB -0.388 32.094 32.500 -0.031 0.000 0.714 42 K HN 0.433 nan 8.250 nan 0.000 0.440 43 L N 1.973 123.092 121.223 -0.173 0.000 2.027 43 L HA -0.160 4.179 4.340 -0.002 0.000 0.206 43 L C 2.241 178.890 176.870 -0.368 0.000 1.074 43 L CA 1.833 56.542 54.840 -0.217 0.000 0.745 43 L CB -0.451 41.438 42.059 -0.282 0.000 0.898 43 L HN 0.012 nan 8.230 nan 0.000 0.433 44 K N -0.877 119.159 120.400 -0.607 0.000 2.044 44 K HA -0.174 4.145 4.320 -0.002 0.000 0.210 44 K C 1.877 178.204 176.600 -0.455 0.000 1.049 44 K CA 2.131 57.806 56.287 -1.020 0.000 0.927 44 K CB -0.197 31.861 32.500 -0.736 0.000 0.713 44 K HN 0.324 nan 8.250 nan 0.000 0.443 45 V N 1.085 120.853 119.914 -0.244 0.000 2.307 45 V HA -0.232 3.888 4.120 -0.002 0.000 0.245 45 V C 2.438 178.497 176.094 -0.057 0.000 1.045 45 V CA 1.960 64.190 62.300 -0.117 0.000 1.024 45 V CB -0.660 31.113 31.823 -0.085 0.000 0.651 45 V HN 0.521 nan 8.190 nan 0.000 0.449 46 A N -0.548 122.237 122.820 -0.058 0.000 1.933 46 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 46 A C 2.151 179.789 177.584 0.091 0.000 1.175 46 A CA 1.838 53.875 52.037 -0.000 0.000 0.628 46 A CB -0.764 18.219 19.000 -0.028 0.000 0.814 46 A HN 0.759 nan 8.150 nan 0.000 0.444 47 W N 1.023 122.256 121.300 -0.111 0.000 2.379 47 W HA -0.144 4.515 4.660 -0.002 0.000 0.307 47 W C 1.808 178.340 176.519 0.020 0.000 1.200 47 W CA 1.893 59.242 57.345 0.005 0.000 1.297 47 W CB -0.314 29.154 29.460 0.012 0.000 1.140 47 W HN 0.570 nan 8.180 nan 0.000 0.507 48 E N 0.227 120.537 120.200 0.183 0.000 2.085 48 E HA -0.247 4.102 4.350 -0.002 0.000 0.194 48 E C 1.888 178.517 176.600 0.047 0.000 0.994 48 E CA 1.749 58.220 56.400 0.119 0.000 0.801 48 E CB -0.403 29.339 29.700 0.071 0.000 0.743 48 E HN 0.436 nan 8.360 nan 0.000 0.453 49 E N 0.641 120.871 120.200 0.050 0.000 2.106 49 E HA -0.140 4.209 4.350 -0.002 0.000 0.192 49 E C 2.097 178.747 176.600 0.084 0.000 0.984 49 E CA 0.830 57.273 56.400 0.072 0.000 0.806 49 E CB -0.101 29.655 29.700 0.094 0.000 0.750 49 E HN 0.214 nan 8.360 nan 0.000 0.458 50 A N 1.667 124.526 122.820 0.066 0.000 1.969 50 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 50 A C 2.075 179.601 177.584 -0.097 0.000 1.169 50 A CA 1.456 53.512 52.037 0.030 0.000 0.635 50 A CB -0.237 18.758 19.000 -0.009 0.000 0.810 50 A HN -0.024 nan 8.150 nan 0.000 0.445 51 K N 0.638 120.927 120.400 -0.185 0.000 2.097 51 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 51 K C 1.771 178.369 176.600 -0.003 0.000 1.049 51 K CA 1.898 58.110 56.287 -0.126 0.000 0.933 51 K CB -0.287 32.143 32.500 -0.117 0.000 0.717 51 K HN 0.521 nan 8.250 nan 0.000 0.442 52 K N -0.313 120.080 120.400 -0.013 0.000 2.057 52 K HA -0.141 4.178 4.320 -0.002 0.000 0.206 52 K C 2.226 178.797 176.600 -0.049 0.000 1.050 52 K CA 1.458 57.733 56.287 -0.021 0.000 0.935 52 K CB -0.187 32.308 32.500 -0.008 0.000 0.715 52 K HN 0.010 nan 8.250 nan 0.000 0.439 53 R N 1.163 121.629 120.500 -0.057 0.000 2.092 53 R HA -0.139 4.200 4.340 -0.002 0.000 0.231 53 R C 1.894 178.144 176.300 -0.084 0.000 1.119 53 R CA 1.372 57.397 56.100 -0.125 0.000 0.970 53 R CB -0.781 29.347 30.300 -0.287 0.000 0.864 53 R HN 0.514 nan 8.270 nan 0.000 0.440 54 W N 1.269 122.451 121.300 -0.197 0.000 2.358 54 W HA -0.213 4.446 4.660 -0.001 0.000 0.303 54 W C 0.770 177.206 176.519 -0.139 0.000 1.208 54 W CA 1.463 58.706 57.345 -0.171 0.000 1.274 54 W CB -0.336 29.003 29.460 -0.202 0.000 1.138 54 W HN 0.183 nan 8.180 nan 0.000 0.515 55 N N 1.105 119.631 118.700 -0.291 0.000 2.137 55 N HA -0.210 4.529 4.740 -0.002 0.000 0.190 55 N C 1.147 176.445 175.510 -0.353 0.000 1.017 55 N CA 1.813 54.645 53.050 -0.362 0.000 0.859 55 N CB -0.926 37.460 38.487 -0.168 0.000 1.002 55 N HN 0.257 nan 8.380 nan 0.000 0.428 56 N N 0.471 119.013 118.700 -0.265 0.000 2.300 56 N HA 0.078 4.817 4.740 -0.002 0.000 0.179 56 N C 1.843 177.200 175.510 -0.255 0.000 1.016 56 N CA 0.311 53.230 53.050 -0.218 0.000 0.876 56 N CB 0.001 38.395 38.487 -0.156 0.000 0.979 56 N HN 0.310 nan 8.380 nan 0.000 0.432 57 I N 1.020 121.401 120.570 -0.314 0.000 2.333 57 I HA -0.178 3.991 4.170 -0.002 0.000 0.246 57 I C 2.349 178.230 176.117 -0.394 0.000 1.106 57 I CA 0.675 61.795 61.300 -0.301 0.000 1.411 57 I CB -0.117 37.759 38.000 -0.207 0.000 1.082 57 I HN 0.071 nan 8.210 nan 0.000 0.420 58 K N 1.364 121.300 120.400 -0.773 0.000 2.077 58 K HA -0.219 4.100 4.320 -0.002 0.000 0.213 58 K C -0.672 175.775 176.600 -0.255 0.000 1.051 58 K CA 2.129 57.947 56.287 -0.782 0.000 0.929 58 K CB -0.898 30.865 32.500 -1.228 0.000 0.715 58 K HN 0.202 nan 8.250 nan 0.000 0.451 59 P HA -0.102 nan 4.420 nan 0.000 0.221 59 P C 1.103 178.328 177.300 -0.124 0.000 1.150 59 P CA 1.486 64.498 63.100 -0.147 0.000 0.800 59 P CB 0.011 31.625 31.700 -0.144 0.000 0.787 60 S N -0.592 115.022 115.700 -0.144 0.000 2.474 60 S HA -0.099 4.370 4.470 -0.002 0.000 0.235 60 S C 0.958 175.461 174.600 -0.162 0.000 0.997 60 S CA 0.144 58.261 58.200 -0.139 0.000 0.949 60 S CB -0.691 62.422 63.200 -0.144 0.000 0.766 60 S HN 0.247 nan 8.310 nan 0.000 0.517 61 R N -0.108 120.269 120.500 -0.205 0.000 2.747 61 R HA 0.562 4.901 4.340 -0.002 0.000 0.272 61 R C -1.351 174.707 176.300 -0.404 0.000 1.032 61 R CA -0.526 55.385 56.100 -0.315 0.000 0.896 61 R CB 0.547 30.587 30.300 -0.433 0.000 1.253 61 R HN 0.143 nan 8.270 nan 0.000 0.461 62 S N -0.189 115.262 115.700 -0.415 0.000 2.617 62 S HA 0.608 5.077 4.470 -0.002 0.000 0.283 62 S C -0.847 173.394 174.600 -0.598 0.000 1.189 62 S CA -0.583 57.436 58.200 -0.302 0.000 1.036 62 S CB 0.692 63.815 63.200 -0.129 0.000 1.014 62 S HN 0.450 nan 8.310 nan 0.000 0.522 63 Y N -0.100 120.206 120.300 0.010 0.000 2.598 63 Y HA 0.577 5.126 4.550 -0.002 0.000 0.340 63 Y C -2.249 173.667 175.900 0.025 0.000 1.038 63 Y CA -2.309 55.758 58.100 -0.055 0.000 1.100 63 Y CB 0.421 38.819 38.460 -0.103 0.000 1.281 63 Y HN 0.521 nan 8.280 nan 0.000 0.488 64 P HA -0.031 nan 4.420 nan 0.000 0.266 64 P C -0.778 176.662 177.300 0.233 0.000 1.193 64 P CA -0.356 62.840 63.100 0.159 0.000 0.770 64 P CB 0.518 32.310 31.700 0.153 0.000 0.836 65 K N 1.611 122.112 120.400 0.169 0.000 2.484 65 K HA 0.167 4.486 4.320 -0.002 0.000 0.280 65 K C 1.174 177.891 176.600 0.195 0.000 1.013 65 K CA 0.980 57.370 56.287 0.170 0.000 1.029 65 K CB -0.625 31.947 32.500 0.119 0.000 0.902 65 K HN 0.754 nan 8.250 nan 0.000 0.481 66 G N 3.841 112.773 108.800 0.219 0.000 2.241 66 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.244 66 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.244 66 G C -0.070 175.008 174.900 0.298 0.000 0.998 66 G CA 0.035 45.267 45.100 0.221 0.000 0.621 66 G HN 0.635 nan 8.290 nan 0.000 0.519 67 F N 3.650 123.711 119.950 0.185 0.000 2.502 67 F HA 0.495 5.021 4.527 -0.002 0.000 0.371 67 F C 0.742 176.737 175.800 0.324 0.000 1.083 67 F CA -0.106 58.042 58.000 0.246 0.000 1.174 67 F CB 0.227 39.353 39.000 0.210 0.000 1.096 67 F HN 0.507 nan 8.300 nan 0.000 0.545 68 N N 2.603 121.457 118.700 0.256 0.000 2.813 68 N HA 0.254 4.993 4.740 -0.002 0.000 0.320 68 N C 0.269 175.630 175.510 -0.249 0.000 1.315 68 N CA -0.623 52.453 53.050 0.042 0.000 0.871 68 N CB 0.243 38.738 38.487 0.014 0.000 1.241 68 N HN 0.332 nan 8.380 nan 0.000 0.602 69 D N -0.858 119.420 120.400 -0.203 0.000 2.218 69 D HA -0.043 4.596 4.640 -0.002 0.000 0.204 69 D C 1.292 177.117 176.300 -0.791 0.000 0.976 69 D CA 1.061 54.856 54.000 -0.342 0.000 0.853 69 D CB -0.309 40.406 40.800 -0.143 0.000 0.939 69 D HN 0.396 nan 8.370 nan 0.000 0.481 70 F N 0.785 120.312 119.950 -0.706 0.000 2.102 70 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 70 F C 2.425 177.649 175.800 -0.961 0.000 1.105 70 F CA 1.196 58.665 58.000 -0.884 0.000 1.239 70 F CB -0.836 37.072 39.000 -1.821 0.000 0.991 70 F HN 0.152 nan 8.300 nan 0.000 0.474 71 H N -1.126 117.510 119.070 -0.724 0.000 2.319 71 H HA -0.089 4.466 4.556 -0.002 0.000 0.299 71 H C 2.541 177.214 175.328 -1.091 0.000 1.092 71 H CA 1.014 56.466 56.048 -0.993 0.000 1.302 71 H CB -0.819 27.938 29.762 -1.675 0.000 1.373 71 H HN 0.317 nan 8.280 nan 0.000 0.497 72 G N -0.281 107.761 108.800 -1.263 0.000 2.421 72 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.216 72 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.216 72 G C 1.704 175.899 174.900 -1.174 0.000 1.171 72 G CA 1.377 45.586 45.100 -1.486 0.000 0.775 72 G HN 0.343 nan 8.290 nan 0.000 0.543 73 T N 1.576 115.370 114.554 -1.266 0.000 2.867 73 T HA 0.079 4.428 4.350 -0.002 0.000 0.268 73 T C 2.776 177.005 174.700 -0.785 0.000 1.057 73 T CA 1.321 62.831 62.100 -0.983 0.000 1.136 73 T CB -0.257 67.818 68.868 -1.321 0.000 0.874 73 T HN 0.366 nan 8.240 nan 0.000 0.466 74 A N 1.253 123.697 122.820 -0.628 0.000 1.898 74 A HA 0.018 4.337 4.320 -0.002 0.000 0.216 74 A C 2.204 179.637 177.584 -0.251 0.000 1.181 74 A CA 1.089 52.942 52.037 -0.306 0.000 0.620 74 A CB -0.763 17.988 19.000 -0.416 0.000 0.819 74 A HN 0.375 nan 8.150 nan 0.000 0.442 75 L N -0.179 120.845 121.223 -0.332 0.000 2.056 75 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 75 L C 2.473 179.361 176.870 0.030 0.000 1.078 75 L CA 1.650 56.350 54.840 -0.234 0.000 0.749 75 L CB -0.532 41.221 42.059 -0.509 0.000 0.901 75 L HN 0.170 nan 8.230 nan 0.000 0.433 76 V N -0.216 119.725 119.914 0.045 0.000 2.295 76 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 76 V C 2.749 179.066 176.094 0.371 0.000 1.049 76 V CA 1.620 64.040 62.300 0.200 0.000 1.024 76 V CB -1.235 30.640 31.823 0.087 0.000 0.648 76 V HN 0.575 nan 8.190 nan 0.000 0.447 77 A N -1.045 121.921 122.820 0.242 0.000 1.933 77 A HA -0.287 4.032 4.320 -0.002 0.000 0.218 77 A C 2.154 179.908 177.584 0.283 0.000 1.175 77 A CA 2.116 54.333 52.037 0.300 0.000 0.628 77 A CB -0.806 18.387 19.000 0.323 0.000 0.814 77 A HN 0.665 nan 8.150 nan 0.000 0.444 78 Y N 1.777 122.232 120.300 0.257 0.000 2.224 78 Y HA -0.222 4.327 4.550 -0.002 0.000 0.289 78 Y C 2.730 178.715 175.900 0.141 0.000 1.146 78 Y CA 2.399 60.621 58.100 0.205 0.000 1.182 78 Y CB -0.482 38.028 38.460 0.084 0.000 0.983 78 Y HN 0.431 nan 8.280 nan 0.000 0.524 79 T N -1.807 112.883 114.554 0.227 0.000 3.113 79 T HA 0.176 4.525 4.350 -0.002 0.000 0.263 79 T C 1.093 175.792 174.700 -0.002 0.000 1.143 79 T CA 0.346 62.554 62.100 0.180 0.000 1.090 79 T CB -0.828 68.260 68.868 0.365 0.000 0.922 79 T HN 0.349 nan 8.240 nan 0.000 0.521 80 G N 0.962 109.677 108.800 -0.143 0.000 2.537 80 G HA2 0.405 4.364 3.960 -0.002 0.000 0.297 80 G HA3 0.405 4.364 3.960 -0.002 0.000 0.297 80 G C 1.049 175.751 174.900 -0.330 0.000 1.310 80 G CA -0.095 44.670 45.100 -0.559 0.000 1.027 80 G HN 0.296 nan 8.290 nan 0.000 0.505 81 S N -0.870 114.636 115.700 -0.323 0.000 2.488 81 S HA -0.185 4.284 4.470 -0.002 0.000 0.246 81 S C 2.035 176.554 174.600 -0.136 0.000 0.992 81 S CA 1.219 59.303 58.200 -0.192 0.000 0.963 81 S CB -0.205 62.898 63.200 -0.160 0.000 0.754 81 S HN 0.378 nan 8.310 nan 0.000 0.519 82 I N 1.718 122.204 120.570 -0.141 0.000 3.111 82 I HA 0.230 4.399 4.170 -0.002 0.000 0.272 82 I C 2.307 178.378 176.117 -0.077 0.000 1.268 82 I CA 0.115 61.360 61.300 -0.090 0.000 1.467 82 I CB -0.724 37.202 38.000 -0.123 0.000 1.087 82 I HN 0.318 nan 8.210 nan 0.000 0.467 83 A N -0.267 122.434 122.820 -0.198 0.000 1.917 83 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 83 A C 2.382 179.977 177.584 0.017 0.000 1.182 83 A CA 2.223 54.120 52.037 -0.234 0.000 0.633 83 A CB -1.147 17.445 19.000 -0.680 0.000 0.819 83 A HN 0.271 nan 8.150 nan 0.000 0.448 84 V N 0.621 120.535 119.914 -0.001 0.000 2.261 84 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 84 V C 2.214 178.353 176.094 0.075 0.000 1.047 84 V CA 2.373 64.704 62.300 0.050 0.000 1.015 84 V CB -0.758 31.088 31.823 0.039 0.000 0.642 84 V HN 0.542 nan 8.190 nan 0.000 0.446 85 D N -0.646 119.801 120.400 0.080 0.000 2.144 85 D HA -0.165 4.474 4.640 -0.002 0.000 0.199 85 D C 1.910 178.246 176.300 0.059 0.000 0.984 85 D CA 1.288 55.356 54.000 0.115 0.000 0.834 85 D CB -0.265 40.639 40.800 0.173 0.000 0.955 85 D HN 0.472 nan 8.370 nan 0.000 0.465 86 F N 2.470 122.275 119.950 -0.241 0.000 2.113 86 F HA -0.138 4.388 4.527 -0.001 0.000 0.297 86 F C 1.834 177.576 175.800 -0.097 0.000 1.103 86 F CA 1.156 58.789 58.000 -0.611 0.000 1.248 86 F CB -0.477 38.285 39.000 -0.397 0.000 0.999 86 F HN -0.189 nan 8.300 nan 0.000 0.475 87 N N 0.703 119.349 118.700 -0.090 0.000 2.149 87 N HA -0.198 4.541 4.740 -0.002 0.000 0.188 87 N C 2.101 177.602 175.510 -0.016 0.000 1.019 87 N CA 1.316 54.309 53.050 -0.095 0.000 0.857 87 N CB -0.567 37.985 38.487 0.108 0.000 0.997 87 N HN 0.412 nan 8.380 nan 0.000 0.426 88 R N 0.729 121.254 120.500 0.041 0.000 2.066 88 R HA 0.009 4.348 4.340 -0.002 0.000 0.232 88 R C 1.975 178.352 176.300 0.129 0.000 1.131 88 R CA 1.332 57.488 56.100 0.093 0.000 0.955 88 R CB -0.227 30.135 30.300 0.103 0.000 0.851 88 R HN 0.151 nan 8.270 nan 0.000 0.432 89 A N 0.426 123.337 122.820 0.151 0.000 1.908 89 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 89 A C 2.260 180.095 177.584 0.418 0.000 1.181 89 A CA 1.698 53.933 52.037 0.331 0.000 0.627 89 A CB -0.554 18.704 19.000 0.430 0.000 0.818 89 A HN 0.246 nan 8.150 nan 0.000 0.445 90 V N 0.028 120.089 119.914 0.246 0.000 2.307 90 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 90 V C 2.665 178.849 176.094 0.150 0.000 1.045 90 V CA 2.176 64.583 62.300 0.177 0.000 1.024 90 V CB -0.782 31.041 31.823 -0.001 0.000 0.651 90 V HN 0.683 nan 8.190 nan 0.000 0.449 91 R N 0.577 121.154 120.500 0.127 0.000 2.083 91 R HA -0.188 4.151 4.340 -0.002 0.000 0.237 91 R C 1.676 178.071 176.300 0.159 0.000 1.137 91 R CA 2.005 58.189 56.100 0.140 0.000 0.951 91 R CB -0.164 30.217 30.300 0.134 0.000 0.851 91 R HN 0.611 nan 8.270 nan 0.000 0.434 92 E N -0.106 120.190 120.200 0.161 0.000 2.368 92 E HA -0.042 4.307 4.350 -0.002 0.000 0.188 92 E C 0.765 177.452 176.600 0.144 0.000 1.061 92 E CA -0.374 56.109 56.400 0.139 0.000 0.933 92 E CB -0.023 29.745 29.700 0.113 0.000 1.091 92 E HN 0.298 nan 8.360 nan 0.000 0.458 93 F N 2.471 122.420 119.950 -0.002 0.000 2.026 93 F HA -0.262 4.264 4.527 -0.002 0.000 0.296 93 F C 2.261 178.022 175.800 -0.066 0.000 1.133 93 F CA 1.866 59.796 58.000 -0.117 0.000 1.188 93 F CB 0.051 38.865 39.000 -0.310 0.000 0.968 93 F HN -0.144 nan 8.300 nan 0.000 0.476 94 K N -0.103 120.430 120.400 0.222 0.000 2.218 94 K HA -0.247 4.072 4.320 -0.002 0.000 0.205 94 K C 1.826 178.415 176.600 -0.018 0.000 1.046 94 K CA 1.699 58.071 56.287 0.143 0.000 0.933 94 K CB -0.104 32.577 32.500 0.301 0.000 0.728 94 K HN 0.247 nan 8.250 nan 0.000 0.454 95 E N 1.261 121.459 120.200 -0.003 0.000 2.035 95 E HA -0.186 4.163 4.350 -0.002 0.000 0.204 95 E C 0.315 176.872 176.600 -0.072 0.000 1.025 95 E CA 1.755 58.146 56.400 -0.015 0.000 0.835 95 E CB -0.108 29.599 29.700 0.012 0.000 0.764 95 E HN 0.544 nan 8.360 nan 0.000 0.457 96 N N -1.209 117.409 118.700 -0.136 0.000 2.711 96 N HA 0.106 4.845 4.740 -0.002 0.000 0.263 96 N C -2.628 172.708 175.510 -0.289 0.000 1.667 96 N CA -0.951 52.005 53.050 -0.158 0.000 0.785 96 N CB 0.917 39.355 38.487 -0.082 0.000 1.231 96 N HN 0.000 nan 8.380 nan 0.000 0.503 97 P HA 0.035 nan 4.420 nan 0.000 0.299 97 P C 0.878 177.962 177.300 -0.359 0.000 1.515 97 P CA 0.378 62.967 63.100 -0.853 0.000 0.770 97 P CB -0.464 30.455 31.700 -1.300 0.000 1.614 98 G N -0.295 108.384 108.800 -0.202 0.000 2.709 98 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.208 98 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.208 98 G C 1.042 175.887 174.900 -0.092 0.000 1.129 98 G CA 0.049 45.096 45.100 -0.088 0.000 0.793 98 G HN 0.286 nan 8.290 nan 0.000 0.524 99 Q N 0.255 119.963 119.800 -0.153 0.000 2.465 99 Q HA 0.280 4.619 4.340 -0.002 0.000 0.361 99 Q C -1.246 174.477 176.000 -0.461 0.000 0.957 99 Q CA -0.664 54.947 55.803 -0.319 0.000 1.065 99 Q CB 0.415 29.074 28.738 -0.132 0.000 1.274 99 Q HN 0.292 nan 8.270 nan 0.000 0.421 100 F N 0.729 120.402 119.950 -0.461 0.000 2.350 100 F HA 0.218 4.744 4.527 -0.001 0.000 0.365 100 F C -0.140 175.508 175.800 -0.252 0.000 1.122 100 F CA -0.555 57.327 58.000 -0.197 0.000 1.139 100 F CB 0.362 39.420 39.000 0.095 0.000 1.220 100 F HN 0.171 nan 8.300 nan 0.000 0.499 101 H N 5.889 124.756 119.070 -0.337 0.000 2.533 101 H HA 0.210 4.765 4.556 -0.002 0.000 0.281 101 H C -0.965 173.908 175.328 -0.758 0.000 1.238 101 H CA 0.135 55.904 56.048 -0.464 0.000 1.024 101 H CB -0.018 29.529 29.762 -0.357 0.000 1.604 101 H HN 0.659 nan 8.280 nan 0.000 0.531 102 Y N -0.468 119.457 120.300 -0.626 0.000 2.777 102 Y HA 0.157 4.706 4.550 -0.002 0.000 0.248 102 Y C 1.244 177.124 175.900 -0.034 0.000 1.127 102 Y CA -0.563 57.387 58.100 -0.249 0.000 1.149 102 Y CB 0.373 38.811 38.460 -0.035 0.000 1.230 102 Y HN 0.085 nan 8.280 nan 0.000 0.586 103 K N 0.618 121.003 120.400 -0.024 0.000 2.009 103 K HA -0.197 4.122 4.320 -0.002 0.000 0.210 103 K C 2.185 178.945 176.600 0.266 0.000 1.049 103 K CA 1.805 58.188 56.287 0.159 0.000 0.929 103 K CB -0.110 32.219 32.500 -0.285 0.000 0.714 103 K HN 0.353 nan 8.250 nan 0.000 0.440 104 A N 0.792 123.650 122.820 0.063 0.000 1.897 104 A HA -0.109 4.210 4.320 -0.002 0.000 0.215 104 A C 2.003 179.653 177.584 0.109 0.000 1.181 104 A CA 0.828 52.836 52.037 -0.048 0.000 0.620 104 A CB -0.615 18.269 19.000 -0.194 0.000 0.821 104 A HN 0.312 nan 8.150 nan 0.000 0.443 105 F N 0.253 120.271 119.950 0.114 0.000 2.095 105 F HA -0.224 4.301 4.527 -0.002 0.000 0.298 105 F C 2.389 178.297 175.800 0.181 0.000 1.104 105 F CA 2.266 60.371 58.000 0.175 0.000 1.232 105 F CB -0.378 38.722 39.000 0.167 0.000 0.987 105 F HN 0.503 nan 8.300 nan 0.000 0.475 106 H N -1.161 118.206 119.070 0.496 0.000 2.319 106 H HA -0.268 4.287 4.556 -0.002 0.000 0.299 106 H C 2.209 177.768 175.328 0.386 0.000 1.092 106 H CA 2.322 58.792 56.048 0.702 0.000 1.302 106 H CB -0.932 29.543 29.762 1.187 0.000 1.373 106 H HN 0.453 nan 8.280 nan 0.000 0.497 107 Y N 0.915 121.368 120.300 0.255 0.000 2.097 107 Y HA -0.302 4.247 4.550 -0.002 0.000 0.282 107 Y C 2.174 177.883 175.900 -0.318 0.000 1.152 107 Y CA 2.013 59.922 58.100 -0.319 0.000 1.136 107 Y CB -0.991 37.086 38.460 -0.640 0.000 0.975 107 Y HN 0.117 nan 8.280 nan 0.000 0.498 108 Y N -0.583 119.459 120.300 -0.430 0.000 2.181 108 Y HA -0.204 4.345 4.550 -0.001 0.000 0.288 108 Y C 2.387 177.990 175.900 -0.494 0.000 1.146 108 Y CA 1.458 59.282 58.100 -0.459 0.000 1.164 108 Y CB -1.111 37.227 38.460 -0.203 0.000 0.982 108 Y HN 0.281 nan 8.280 nan 0.000 0.515 109 L N -0.642 120.295 121.223 -0.477 0.000 2.056 109 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 109 L C 2.186 178.810 176.870 -0.410 0.000 1.078 109 L CA 2.089 56.546 54.840 -0.638 0.000 0.749 109 L CB -1.092 40.319 42.059 -1.080 0.000 0.901 109 L HN 0.136 nan 8.230 nan 0.000 0.433 110 T N -0.746 113.683 114.554 -0.208 0.000 2.708 110 T HA -0.229 4.120 4.350 -0.002 0.000 0.266 110 T C 2.037 176.706 174.700 -0.050 0.000 1.037 110 T CA 1.690 63.879 62.100 0.148 0.000 1.146 110 T CB -0.247 68.808 68.868 0.311 0.000 0.865 110 T HN 0.173 nan 8.240 nan 0.000 0.435 111 R N 1.470 121.759 120.500 -0.351 0.000 2.092 111 R HA 0.147 4.486 4.340 -0.002 0.000 0.231 111 R C 2.362 178.445 176.300 -0.362 0.000 1.119 111 R CA 1.439 57.299 56.100 -0.399 0.000 0.970 111 R CB -0.945 28.925 30.300 -0.716 0.000 0.864 111 R HN 0.357 nan 8.270 nan 0.000 0.440 112 A N 0.559 123.173 122.820 -0.345 0.000 1.883 112 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 112 A C 2.188 179.752 177.584 -0.034 0.000 1.186 112 A CA 1.650 53.541 52.037 -0.243 0.000 0.624 112 A CB -0.710 18.122 19.000 -0.279 0.000 0.822 112 A HN 0.343 nan 8.150 nan 0.000 0.444 113 L N -1.067 120.118 121.223 -0.063 0.000 2.093 113 L HA -0.240 4.099 4.340 -0.002 0.000 0.208 113 L C 2.882 179.781 176.870 0.049 0.000 1.085 113 L CA 1.549 56.394 54.840 0.008 0.000 0.755 113 L CB -0.759 41.330 42.059 0.050 0.000 0.904 113 L HN 0.517 nan 8.230 nan 0.000 0.435 114 Q N 0.027 119.855 119.800 0.047 0.000 2.084 114 Q HA -0.182 4.157 4.340 -0.002 0.000 0.202 114 Q C 2.375 178.405 176.000 0.050 0.000 0.978 114 Q CA 1.300 57.142 55.803 0.065 0.000 0.844 114 Q CB -0.103 28.672 28.738 0.061 0.000 0.898 114 Q HN 0.519 nan 8.270 nan 0.000 0.426 115 L N 0.033 121.274 121.223 0.030 0.000 2.156 115 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 115 L C 2.074 179.017 176.870 0.121 0.000 1.095 115 L CA 0.745 55.635 54.840 0.084 0.000 0.770 115 L CB -0.177 41.953 42.059 0.119 0.000 0.914 115 L HN 0.245 nan 8.230 nan 0.000 0.439 116 L N -1.378 119.918 121.223 0.122 0.000 2.341 116 L HA 0.011 4.350 4.340 -0.002 0.000 0.214 116 L C 1.383 178.309 176.870 0.093 0.000 1.115 116 L CA -0.035 54.864 54.840 0.099 0.000 0.820 116 L CB -0.058 42.051 42.059 0.083 0.000 0.944 116 L HN 0.070 nan 8.230 nan 0.000 0.452 117 S N 1.117 116.869 115.700 0.086 0.000 2.448 117 S HA 0.055 4.524 4.470 -0.002 0.000 0.279 117 S C 1.021 175.665 174.600 0.074 0.000 1.195 117 S CA -0.639 57.613 58.200 0.088 0.000 1.051 117 S CB 0.415 63.664 63.200 0.081 0.000 0.948 117 S HN 0.405 nan 8.310 nan 0.000 0.493 118 N N 4.640 123.383 118.700 0.072 0.000 2.415 118 N HA 0.215 4.954 4.740 -0.002 0.000 0.176 118 N C 1.236 176.766 175.510 0.033 0.000 1.042 118 N CA 0.877 53.957 53.050 0.050 0.000 0.902 118 N CB -0.194 38.320 38.487 0.045 0.000 0.986 118 N HN 0.821 nan 8.380 nan 0.000 0.447 119 G N -0.783 108.036 108.800 0.032 0.000 2.336 119 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.194 119 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.194 119 G C -0.818 174.066 174.900 -0.025 0.000 0.999 119 G CA -0.146 44.960 45.100 0.011 0.000 0.669 119 G HN 0.341 nan 8.290 nan 0.000 0.482 120 D N 0.745 121.116 120.400 -0.049 0.000 2.478 120 D HA 0.400 5.039 4.640 -0.002 0.000 0.234 120 D C 0.835 176.978 176.300 -0.262 0.000 1.154 120 D CA 0.504 54.408 54.000 -0.159 0.000 0.874 120 D CB 0.673 41.353 40.800 -0.200 0.000 1.198 120 D HN 0.371 nan 8.370 nan 0.000 0.455 121 c N 1.453 119.869 118.600 -0.308 0.000 2.397 121 c HA 0.589 5.158 4.570 -0.002 0.000 0.343 121 c C 0.038 173.852 174.090 -0.460 0.000 1.188 121 c CA -0.501 55.677 56.329 -0.252 0.000 1.992 121 c CB 0.417 42.863 42.510 -0.106 0.000 2.358 121 c HN 0.628 nan 8.230 nan 0.000 0.518 122 H N -0.779 118.284 119.070 -0.010 0.000 2.895 122 H HA 0.455 5.010 4.556 -0.002 0.000 0.373 122 H C -0.672 174.622 175.328 -0.055 0.000 1.174 122 H CA -0.274 55.755 56.048 -0.033 0.000 1.144 122 H CB 1.362 31.105 29.762 -0.032 0.000 1.793 122 H HN 0.528 nan 8.280 nan 0.000 0.551 123 S N 1.917 117.649 115.700 0.053 0.000 2.420 123 S HA 0.434 4.903 4.470 -0.002 0.000 0.313 123 S C -0.267 174.206 174.600 -0.211 0.000 1.079 123 S CA -0.695 57.449 58.200 -0.092 0.000 1.104 123 S CB 0.129 63.286 63.200 -0.072 0.000 0.969 123 S HN 0.465 nan 8.310 nan 0.000 0.471 124 V N 1.770 121.483 119.914 -0.335 0.000 3.155 124 V HA 0.802 4.921 4.120 -0.002 0.000 0.313 124 V C -1.732 173.955 176.094 -0.677 0.000 1.162 124 V CA -0.985 61.098 62.300 -0.361 0.000 1.048 124 V CB 1.170 32.908 31.823 -0.143 0.000 1.092 124 V HN 0.682 nan 8.190 nan 0.000 0.447 125 Y N -0.030 120.242 120.300 -0.047 0.000 2.492 125 Y HA 0.817 5.366 4.550 -0.002 0.000 0.346 125 Y C -0.022 175.839 175.900 -0.065 0.000 0.997 125 Y CA -0.708 57.357 58.100 -0.057 0.000 1.025 125 Y CB 2.165 40.586 38.460 -0.066 0.000 1.263 125 Y HN 0.840 nan 8.280 nan 0.000 0.454 126 R N 1.300 121.868 120.500 0.113 0.000 2.532 126 R HA 0.735 5.074 4.340 -0.002 0.000 0.297 126 R C -0.883 175.536 176.300 0.199 0.000 0.984 126 R CA -0.644 55.485 56.100 0.049 0.000 0.884 126 R CB 1.471 31.704 30.300 -0.112 0.000 1.182 126 R HN 0.939 nan 8.270 nan 0.000 0.442 127 G N 1.459 110.368 108.800 0.183 0.000 2.389 127 G HA2 0.530 4.489 3.960 -0.002 0.000 0.328 127 G HA3 0.530 4.489 3.960 -0.002 0.000 0.328 127 G C -0.645 174.520 174.900 0.442 0.000 1.133 127 G CA -0.363 44.964 45.100 0.379 0.000 0.891 127 G HN 0.642 nan 8.290 nan 0.000 0.485 128 T N -1.715 113.166 114.554 0.544 0.000 2.883 128 T HA 0.509 4.858 4.350 -0.002 0.000 0.296 128 T C 0.257 175.122 174.700 0.275 0.000 1.117 128 T CA -0.917 61.438 62.100 0.424 0.000 1.006 128 T CB 2.390 71.592 68.868 0.556 0.000 1.191 128 T HN 0.349 nan 8.240 nan 0.000 0.508 129 K N 0.066 120.582 120.400 0.193 0.000 2.358 129 K HA 0.239 4.558 4.320 -0.002 0.000 0.200 129 K C -0.118 176.525 176.600 0.072 0.000 1.030 129 K CA -0.065 56.252 56.287 0.051 0.000 1.097 129 K CB 0.773 33.292 32.500 0.032 0.000 0.862 129 K HN 0.595 nan 8.250 nan 0.000 0.534 130 T N 1.314 115.952 114.554 0.138 0.000 2.797 130 T HA 0.254 4.603 4.350 -0.002 0.000 0.279 130 T C -0.468 174.265 174.700 0.055 0.000 0.991 130 T CA -0.688 61.441 62.100 0.048 0.000 0.979 130 T CB 1.697 70.555 68.868 -0.017 0.000 0.943 130 T HN 0.005 nan 8.240 nan 0.000 0.444 131 R N 2.124 122.597 120.500 -0.045 0.000 2.489 131 R HA 0.311 4.650 4.340 -0.002 0.000 0.287 131 R C -1.403 174.773 176.300 -0.208 0.000 1.053 131 R CA -0.038 56.038 56.100 -0.040 0.000 1.036 131 R CB -0.271 29.965 30.300 -0.106 0.000 0.966 131 R HN 0.465 nan 8.270 nan 0.000 0.432 132 F N 3.714 123.673 119.950 0.014 0.000 2.436 132 F HA 0.326 4.852 4.527 -0.002 0.000 0.340 132 F C 0.073 175.960 175.800 0.145 0.000 1.113 132 F CA -0.401 57.656 58.000 0.095 0.000 1.022 132 F CB 1.347 40.521 39.000 0.290 0.000 1.128 132 F HN 0.470 nan 8.300 nan 0.000 0.466 133 H N 2.927 122.145 119.070 0.247 0.000 2.511 133 H HA 0.140 4.695 4.556 -0.002 0.000 0.328 133 H C -1.097 174.387 175.328 0.260 0.000 1.044 133 H CA -0.963 55.204 56.048 0.198 0.000 1.212 133 H CB 0.938 30.762 29.762 0.103 0.000 1.428 133 H HN 0.491 nan 8.280 nan 0.000 0.483 134 Y N 3.223 123.667 120.300 0.239 0.000 2.436 134 Y HA 0.053 4.602 4.550 -0.002 0.000 0.336 134 Y C 1.012 176.979 175.900 0.112 0.000 1.049 134 Y CA -0.638 57.559 58.100 0.162 0.000 1.294 134 Y CB 0.613 39.141 38.460 0.114 0.000 1.179 134 Y HN 0.597 nan 8.280 nan 0.000 0.520 135 T N 1.849 116.247 114.554 -0.260 0.000 3.312 135 T HA 0.263 4.612 4.350 -0.002 0.000 0.251 135 T C 1.236 175.615 174.700 -0.535 0.000 1.012 135 T CA 0.033 61.954 62.100 -0.299 0.000 0.925 135 T CB -0.876 67.937 68.868 -0.092 0.000 1.049 135 T HN 1.279 nan 8.240 nan 0.000 0.583 136 G N 0.839 108.898 108.800 -1.235 0.000 2.225 136 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.267 136 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.267 136 G C 1.039 175.730 174.900 -0.349 0.000 1.024 136 G CA 0.042 44.629 45.100 -0.854 0.000 0.784 136 G HN 1.052 nan 8.290 nan 0.000 0.507 137 A N -1.229 121.443 122.820 -0.246 0.000 2.067 137 A HA 0.448 4.767 4.320 -0.002 0.000 0.219 137 A C 2.812 180.443 177.584 0.077 0.000 1.158 137 A CA 2.348 54.375 52.037 -0.016 0.000 0.661 137 A CB -0.307 18.720 19.000 0.043 0.000 0.801 137 A HN 2.505 nan 8.150 nan 0.000 0.452 138 G N -2.098 106.826 108.800 0.207 0.000 2.352 138 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.204 138 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.204 138 G C 0.396 175.403 174.900 0.179 0.000 1.004 138 G CA 0.556 45.763 45.100 0.178 0.000 0.648 138 G HN 1.909 nan 8.290 nan 0.000 0.491 139 S N -1.676 114.140 115.700 0.193 0.000 2.672 139 S HA 0.841 5.310 4.470 -0.002 0.000 0.271 139 S C -1.303 173.379 174.600 0.138 0.000 1.171 139 S CA -0.185 58.082 58.200 0.112 0.000 0.817 139 S CB 2.818 66.046 63.200 0.046 0.000 1.150 139 S HN 1.309 nan 8.310 nan 0.000 0.478 140 V N 0.708 120.660 119.914 0.064 0.000 2.888 140 V HA 0.697 4.816 4.120 -0.002 0.000 0.309 140 V C -0.874 175.203 176.094 -0.028 0.000 1.114 140 V CA -0.660 61.661 62.300 0.036 0.000 0.940 140 V CB 2.162 33.966 31.823 -0.033 0.000 1.021 140 V HN 0.941 nan 8.190 nan 0.000 0.426 141 R N 2.204 122.656 120.500 -0.080 0.000 2.725 141 R HA 0.487 4.826 4.340 -0.002 0.000 0.277 141 R C -0.349 175.872 176.300 -0.131 0.000 0.987 141 R CA -0.656 55.382 56.100 -0.103 0.000 0.901 141 R CB 1.917 32.187 30.300 -0.050 0.000 1.207 141 R HN 0.601 nan 8.270 nan 0.000 0.463 142 F N 0.607 120.567 119.950 0.017 0.000 2.367 142 F HA 0.045 4.571 4.527 -0.001 0.000 0.298 142 F C 1.964 177.755 175.800 -0.016 0.000 1.094 142 F CA 1.755 59.733 58.000 -0.037 0.000 1.409 142 F CB 0.091 39.022 39.000 -0.115 0.000 1.064 142 F HN 0.995 nan 8.300 nan 0.000 0.528 143 G N -0.322 108.554 108.800 0.125 0.000 3.909 143 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.218 143 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.218 143 G C 0.533 175.450 174.900 0.029 0.000 1.404 143 G CA 0.243 45.388 45.100 0.076 0.000 0.905 143 G HN 0.490 nan 8.290 nan 0.000 0.589 144 Q N 0.496 120.338 119.800 0.069 0.000 2.256 144 Q HA 0.678 5.017 4.340 -0.002 0.000 0.232 144 Q C -0.382 175.606 176.000 -0.020 0.000 0.965 144 Q CA -0.928 54.901 55.803 0.043 0.000 0.908 144 Q CB 1.006 29.801 28.738 0.094 0.000 1.209 144 Q HN 0.305 nan 8.270 nan 0.000 0.489 145 F N 1.021 120.966 119.950 -0.008 0.000 2.572 145 F HA 0.124 4.650 4.527 -0.001 0.000 0.370 145 F C 0.277 176.031 175.800 -0.077 0.000 1.103 145 F CA 0.664 58.616 58.000 -0.080 0.000 1.286 145 F CB 0.954 39.868 39.000 -0.143 0.000 1.105 145 F HN 0.415 nan 8.300 nan 0.000 0.583 146 T N 2.827 117.344 114.554 -0.061 0.000 2.847 146 T HA 0.295 4.644 4.350 -0.002 0.000 0.291 146 T C -0.426 174.140 174.700 -0.225 0.000 0.998 146 T CA -0.844 61.088 62.100 -0.281 0.000 0.967 146 T CB 1.088 69.442 68.868 -0.856 0.000 0.954 146 T HN 0.436 nan 8.240 nan 0.000 0.441 147 S N 2.752 118.373 115.700 -0.132 0.000 2.584 147 S HA 0.730 5.199 4.470 -0.002 0.000 0.273 147 S C 0.387 174.851 174.600 -0.226 0.000 1.311 147 S CA -0.766 57.371 58.200 -0.104 0.000 1.034 147 S CB 0.754 63.934 63.200 -0.033 0.000 0.939 147 S HN 0.914 nan 8.310 nan 0.000 0.513 148 S N 0.896 116.492 115.700 -0.174 0.000 2.688 148 S HA 0.798 5.267 4.470 -0.002 0.000 0.275 148 S C -0.849 173.696 174.600 -0.090 0.000 1.175 148 S CA -0.833 57.268 58.200 -0.164 0.000 0.818 148 S CB 1.693 64.797 63.200 -0.159 0.000 1.157 148 S HN 0.611 nan 8.310 nan 0.000 0.482 149 S N -0.574 115.114 115.700 -0.021 0.000 2.548 149 S HA 0.569 5.038 4.470 -0.002 0.000 0.286 149 S C 0.424 175.102 174.600 0.130 0.000 1.098 149 S CA -0.953 57.281 58.200 0.056 0.000 0.930 149 S CB 1.140 64.382 63.200 0.070 0.000 1.070 149 S HN 0.716 nan 8.310 nan 0.000 0.480 150 L N 2.331 123.628 121.223 0.122 0.000 2.275 150 L HA 0.089 4.428 4.340 -0.002 0.000 0.215 150 L C 1.278 178.286 176.870 0.231 0.000 1.119 150 L CA 0.740 55.655 54.840 0.126 0.000 0.790 150 L CB -0.098 41.985 42.059 0.040 0.000 0.919 150 L HN 0.624 nan 8.230 nan 0.000 0.443 151 S N -0.317 115.494 115.700 0.184 0.000 2.438 151 S HA 0.112 4.581 4.470 -0.002 0.000 0.293 151 S C 0.932 175.524 174.600 -0.013 0.000 1.141 151 S CA -0.720 57.538 58.200 0.096 0.000 1.080 151 S CB 1.394 64.634 63.200 0.067 0.000 0.978 151 S HN 0.147 nan 8.310 nan 0.000 0.479 152 K N 3.892 124.063 120.400 -0.383 0.000 2.148 152 K HA -0.113 4.206 4.320 -0.002 0.000 0.204 152 K C 1.909 178.333 176.600 -0.293 0.000 1.050 152 K CA 1.349 57.196 56.287 -0.733 0.000 0.942 152 K CB -0.111 31.701 32.500 -1.146 0.000 0.724 152 K HN 0.665 nan 8.250 nan 0.000 0.446 153 K N 0.410 120.707 120.400 -0.171 0.000 2.009 153 K HA -0.126 4.193 4.320 -0.002 0.000 0.210 153 K C 1.798 178.400 176.600 0.003 0.000 1.049 153 K CA 1.606 57.847 56.287 -0.076 0.000 0.929 153 K CB -0.218 32.258 32.500 -0.039 0.000 0.714 153 K HN -0.036 nan 8.250 nan 0.000 0.440 154 V N 1.123 121.072 119.914 0.059 0.000 2.287 154 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 154 V C 2.397 178.665 176.094 0.289 0.000 1.053 154 V CA 2.109 64.519 62.300 0.183 0.000 1.027 154 V CB -0.869 31.075 31.823 0.203 0.000 0.646 154 V HN 0.570 nan 8.190 nan 0.000 0.447 155 A N -1.095 121.821 122.820 0.161 0.000 1.978 155 A HA -0.267 4.052 4.320 -0.002 0.000 0.220 155 A C 2.070 179.739 177.584 0.141 0.000 1.170 155 A CA 1.812 53.944 52.037 0.159 0.000 0.636 155 A CB -0.392 18.660 19.000 0.086 0.000 0.810 155 A HN 0.677 nan 8.150 nan 0.000 0.448 156 Q N 0.379 120.174 119.800 -0.008 0.000 2.360 156 Q HA 0.080 4.419 4.340 -0.002 0.000 0.202 156 Q C 0.618 176.690 176.000 0.119 0.000 0.915 156 Q CA 0.258 55.991 55.803 -0.117 0.000 0.943 156 Q CB 0.135 28.710 28.738 -0.272 0.000 1.064 156 Q HN 0.739 nan 8.270 nan 0.000 0.511 157 S N 0.267 116.053 115.700 0.143 0.000 2.579 157 S HA 0.008 4.477 4.470 -0.002 0.000 0.275 157 S C 1.088 175.735 174.600 0.079 0.000 1.345 157 S CA -0.521 57.728 58.200 0.082 0.000 1.031 157 S CB 0.938 64.150 63.200 0.020 0.000 0.892 157 S HN 0.100 nan 8.310 nan 0.000 0.529 158 Q N 1.023 120.835 119.800 0.021 0.000 2.368 158 Q HA -0.100 4.239 4.340 -0.002 0.000 0.210 158 Q C 1.617 177.561 176.000 -0.092 0.000 0.982 158 Q CA 1.118 56.919 55.803 -0.004 0.000 0.884 158 Q CB -0.427 28.297 28.738 -0.024 0.000 0.933 158 Q HN 0.771 nan 8.270 nan 0.000 0.460 159 E N -0.475 119.576 120.200 -0.247 0.000 2.150 159 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 159 E C 1.214 177.524 176.600 -0.484 0.000 0.985 159 E CA 0.909 57.013 56.400 -0.493 0.000 0.814 159 E CB -0.047 29.115 29.700 -0.898 0.000 0.752 159 E HN 0.417 nan 8.360 nan 0.000 0.466 160 F N -1.817 118.204 119.950 0.117 0.000 2.740 160 F HA 0.267 4.793 4.527 -0.002 0.000 0.304 160 F C 0.626 176.563 175.800 0.228 0.000 1.098 160 F CA -0.554 57.537 58.000 0.151 0.000 1.258 160 F CB 0.338 39.430 39.000 0.155 0.000 1.061 160 F HN -0.169 nan 8.300 nan 0.000 0.598 161 F N 0.584 120.649 119.950 0.192 0.000 2.577 161 F HA 0.671 5.197 4.527 -0.002 0.000 0.318 161 F C -0.193 175.647 175.800 0.067 0.000 1.065 161 F CA -0.901 57.184 58.000 0.143 0.000 0.929 161 F CB 1.591 40.676 39.000 0.142 0.000 1.237 161 F HN -0.142 nan 8.300 nan 0.000 0.468 162 S N 2.394 117.518 115.700 -0.961 0.000 2.588 162 S HA 0.282 4.751 4.470 -0.002 0.000 0.269 162 S C -0.520 173.467 174.600 -1.021 0.000 1.157 162 S CA -0.865 56.910 58.200 -0.708 0.000 0.824 162 S CB 1.543 64.507 63.200 -0.392 0.000 1.126 162 S HN 0.627 nan 8.310 nan 0.000 0.464 163 D N 0.560 120.666 120.400 -0.490 0.000 2.263 163 D HA -0.097 4.542 4.640 -0.002 0.000 0.208 163 D C 1.176 177.457 176.300 -0.031 0.000 0.971 163 D CA 1.476 55.355 54.000 -0.200 0.000 0.867 163 D CB -0.314 40.481 40.800 -0.008 0.000 0.929 163 D HN 0.752 nan 8.370 nan 0.000 0.492 164 H N -0.411 118.531 119.070 -0.213 0.000 2.555 164 H HA 0.190 4.745 4.556 -0.002 0.000 0.269 164 H C 1.546 176.806 175.328 -0.113 0.000 0.988 164 H CA -0.166 55.807 56.048 -0.126 0.000 1.178 164 H CB 0.591 30.293 29.762 -0.101 0.000 1.373 164 H HN 0.035 nan 8.280 nan 0.000 0.588 165 G N -0.011 108.730 108.800 -0.098 0.000 2.890 165 G HA2 0.370 4.329 3.960 -0.002 0.000 0.189 165 G HA3 0.370 4.329 3.960 -0.002 0.000 0.189 165 G C -0.557 174.418 174.900 0.124 0.000 1.342 165 G CA -0.291 44.810 45.100 0.001 0.000 1.026 165 G HN 0.075 nan 8.290 nan 0.000 0.579 166 T N -0.310 114.423 114.554 0.299 0.000 2.909 166 T HA 0.480 4.829 4.350 -0.002 0.000 0.299 166 T C -1.480 173.426 174.700 0.342 0.000 1.073 166 T CA -0.257 62.003 62.100 0.266 0.000 0.999 166 T CB 1.953 70.849 68.868 0.046 0.000 1.098 166 T HN 0.432 nan 8.240 nan 0.000 0.477 167 L N 3.019 124.314 121.223 0.119 0.000 2.298 167 L HA 0.693 5.032 4.340 -0.002 0.000 0.284 167 L C -1.596 175.146 176.870 -0.214 0.000 1.013 167 L CA -0.430 54.394 54.840 -0.026 0.000 0.824 167 L CB 0.138 42.061 42.059 -0.225 0.000 1.221 167 L HN 0.511 nan 8.230 nan 0.000 0.418 168 F N 5.659 125.571 119.950 -0.064 0.000 2.394 168 F HA 0.501 5.027 4.527 -0.002 0.000 0.340 168 F C 0.305 175.969 175.800 -0.227 0.000 1.105 168 F CA -0.333 57.576 58.000 -0.151 0.000 1.124 168 F CB 1.140 40.084 39.000 -0.093 0.000 1.145 168 F HN 0.249 nan 8.300 nan 0.000 0.505 169 I N 5.611 126.034 120.570 -0.244 0.000 2.382 169 I HA 0.387 4.556 4.170 -0.002 0.000 0.285 169 I C -0.678 175.290 176.117 -0.249 0.000 1.007 169 I CA -0.321 60.777 61.300 -0.336 0.000 1.142 169 I CB 0.962 38.629 38.000 -0.555 0.000 1.289 169 I HN 0.418 nan 8.210 nan 0.000 0.453 170 I N 6.030 126.439 120.570 -0.268 0.000 2.509 170 I HA 0.383 4.552 4.170 -0.002 0.000 0.293 170 I C -0.184 175.844 176.117 -0.147 0.000 1.020 170 I CA -0.798 60.370 61.300 -0.221 0.000 1.088 170 I CB 2.278 40.140 38.000 -0.231 0.000 1.267 170 I HN 0.465 nan 8.210 nan 0.000 0.430 171 K N 4.234 124.604 120.400 -0.049 0.000 2.293 171 K HA 0.476 4.795 4.320 -0.002 0.000 0.267 171 K C -0.879 175.804 176.600 0.138 0.000 1.010 171 K CA -0.174 56.130 56.287 0.028 0.000 0.875 171 K CB 1.515 34.044 32.500 0.048 0.000 1.106 171 K HN 0.707 nan 8.250 nan 0.000 0.450 172 T N 2.301 116.935 114.554 0.133 0.000 2.887 172 T HA 0.375 4.724 4.350 -0.002 0.000 0.288 172 T C -0.006 174.763 174.700 0.115 0.000 1.021 172 T CA -0.670 61.546 62.100 0.193 0.000 1.000 172 T CB 0.947 69.925 68.868 0.184 0.000 1.034 172 T HN 0.776 nan 8.240 nan 0.000 0.467 173 c N 3.864 122.512 118.600 0.079 0.000 3.491 173 c HA 0.416 4.985 4.570 -0.002 0.000 0.298 173 c C 1.760 175.875 174.090 0.042 0.000 1.424 173 c CA -0.375 55.975 56.329 0.034 0.000 1.772 173 c CB -1.035 41.478 42.510 0.006 0.000 2.447 173 c HN 0.823 nan 8.230 nan 0.000 0.670 174 L N 0.435 121.684 121.223 0.044 0.000 2.701 174 L HA 0.286 4.625 4.340 -0.002 0.000 0.238 174 L C 1.552 178.446 176.870 0.040 0.000 1.106 174 L CA 0.201 55.056 54.840 0.024 0.000 0.898 174 L CB -0.233 41.799 42.059 -0.044 0.000 1.188 174 L HN 0.388 nan 8.230 nan 0.000 0.508 175 G N 0.716 109.566 108.800 0.083 0.000 2.491 175 G HA2 0.345 4.304 3.960 -0.002 0.000 0.238 175 G HA3 0.345 4.304 3.960 -0.002 0.000 0.238 175 G C -0.578 174.394 174.900 0.120 0.000 1.277 175 G CA -0.025 45.123 45.100 0.080 0.000 0.851 175 G HN -0.108 nan 8.290 nan 0.000 0.573 176 V N 2.602 122.555 119.914 0.065 0.000 2.495 176 V HA 0.189 4.308 4.120 -0.002 0.000 0.298 176 V C -0.703 175.444 176.094 0.089 0.000 1.031 176 V CA -0.971 61.386 62.300 0.094 0.000 0.871 176 V CB 1.584 33.445 31.823 0.062 0.000 0.988 176 V HN 0.672 nan 8.190 nan 0.000 0.432 177 Y N 6.431 126.699 120.300 -0.053 0.000 2.531 177 Y HA 0.358 4.907 4.550 -0.002 0.000 0.347 177 Y C 0.875 176.817 175.900 0.070 0.000 1.024 177 Y CA -0.901 57.162 58.100 -0.063 0.000 1.306 177 Y CB 0.687 39.102 38.460 -0.075 0.000 1.149 177 Y HN 0.658 nan 8.280 nan 0.000 0.527 178 I N 3.012 123.514 120.570 -0.113 0.000 3.762 178 I HA 0.288 4.457 4.170 -0.002 0.000 0.333 178 I C 1.582 177.683 176.117 -0.028 0.000 1.566 178 I CA -0.335 60.994 61.300 0.049 0.000 1.129 178 I CB 0.178 38.223 38.000 0.074 0.000 1.218 178 I HN 0.474 nan 8.210 nan 0.000 0.456 179 K N 1.955 122.067 120.400 -0.480 0.000 2.059 179 K HA -0.222 4.097 4.320 -0.002 0.000 0.212 179 K C 1.653 178.153 176.600 -0.167 0.000 1.050 179 K CA 2.214 58.267 56.287 -0.389 0.000 0.927 179 K CB 0.086 32.169 32.500 -0.695 0.000 0.714 179 K HN 0.381 nan 8.250 nan 0.000 0.447 180 E N -0.182 119.902 120.200 -0.193 0.000 2.219 180 E HA -0.192 4.157 4.350 -0.002 0.000 0.198 180 E C 1.817 178.260 176.600 -0.261 0.000 0.998 180 E CA 1.275 57.534 56.400 -0.235 0.000 0.818 180 E CB -0.222 29.269 29.700 -0.348 0.000 0.741 180 E HN 0.451 nan 8.360 nan 0.000 0.477 181 F N 0.287 120.238 119.950 0.002 0.000 2.619 181 F HA 0.110 4.636 4.527 -0.001 0.000 0.293 181 F C 1.509 177.323 175.800 0.023 0.000 1.119 181 F CA -0.082 57.947 58.000 0.049 0.000 1.445 181 F CB 0.177 39.221 39.000 0.074 0.000 1.119 181 F HN -0.258 nan 8.300 nan 0.000 0.573 182 S N -0.157 115.661 115.700 0.197 0.000 2.564 182 S HA 0.067 4.536 4.470 -0.002 0.000 0.278 182 S C 0.875 175.572 174.600 0.162 0.000 1.333 182 S CA -0.535 57.790 58.200 0.208 0.000 1.048 182 S CB 0.228 63.535 63.200 0.178 0.000 0.900 182 S HN 0.177 nan 8.310 nan 0.000 0.505 183 F N 3.195 123.192 119.950 0.077 0.000 2.583 183 F HA -0.001 4.525 4.527 -0.002 0.000 0.297 183 F C 2.187 178.015 175.800 0.047 0.000 1.131 183 F CA 0.440 58.473 58.000 0.054 0.000 1.467 183 F CB -0.122 38.905 39.000 0.046 0.000 1.097 183 F HN 0.430 nan 8.300 nan 0.000 0.586 184 R N 0.992 121.625 120.500 0.223 0.000 2.060 184 R HA 0.038 4.377 4.340 -0.002 0.000 0.206 184 R C -0.560 175.794 176.300 0.090 0.000 1.226 184 R CA 0.944 57.133 56.100 0.148 0.000 1.002 184 R CB -2.304 28.083 30.300 0.145 0.000 0.791 184 R HN 0.088 nan 8.270 nan 0.000 0.489 185 P HA 0.124 nan 4.420 nan 0.000 0.280 185 P C -0.491 176.846 177.300 0.061 0.000 1.431 185 P CA 0.209 63.342 63.100 0.054 0.000 1.058 185 P CB 0.364 32.065 31.700 0.002 0.000 1.521 186 D N 0.157 120.603 120.400 0.077 0.000 2.403 186 D HA -0.167 4.472 4.640 -0.002 0.000 0.227 186 D C 1.150 177.521 176.300 0.118 0.000 0.995 186 D CA 0.439 54.491 54.000 0.088 0.000 0.928 186 D CB -0.290 40.555 40.800 0.075 0.000 0.887 186 D HN 0.300 nan 8.370 nan 0.000 0.529 187 Q N 0.053 119.934 119.800 0.135 0.000 2.515 187 Q HA -0.053 4.286 4.340 -0.002 0.000 0.212 187 Q C -0.163 175.923 176.000 0.143 0.000 0.970 187 Q CA 0.091 55.996 55.803 0.172 0.000 0.941 187 Q CB 0.048 28.908 28.738 0.203 0.000 0.998 187 Q HN 0.136 nan 8.270 nan 0.000 0.518 188 E N 1.159 121.446 120.200 0.145 0.000 2.328 188 E HA -0.237 4.112 4.350 -0.002 0.000 0.233 188 E C -0.420 176.311 176.600 0.218 0.000 1.219 188 E CA 0.888 57.431 56.400 0.239 0.000 0.717 188 E CB -1.624 28.215 29.700 0.233 0.000 1.210 188 E HN 0.585 nan 8.360 nan 0.000 0.381 189 E N -0.046 120.214 120.200 0.100 0.000 2.384 189 E HA 0.232 4.581 4.350 -0.002 0.000 0.266 189 E C -0.567 176.082 176.600 0.082 0.000 1.012 189 E CA -0.219 56.219 56.400 0.063 0.000 0.901 189 E CB 0.798 30.523 29.700 0.042 0.000 0.967 189 E HN -0.015 nan 8.360 nan 0.000 0.435 190 V N 6.083 126.022 119.914 0.042 0.000 2.407 190 V HA 0.225 4.344 4.120 -0.002 0.000 0.291 190 V C -0.648 175.433 176.094 -0.021 0.000 1.018 190 V CA -0.832 61.473 62.300 0.008 0.000 0.842 190 V CB 1.354 33.132 31.823 -0.075 0.000 0.996 190 V HN 0.606 nan 8.190 nan 0.000 0.426 191 L N 7.308 128.524 121.223 -0.013 0.000 2.264 191 L HA 0.599 4.938 4.340 -0.002 0.000 0.289 191 L C -0.367 176.484 176.870 -0.032 0.000 1.044 191 L CA 0.317 55.140 54.840 -0.029 0.000 0.807 191 L CB 0.883 42.908 42.059 -0.056 0.000 1.192 191 L HN 0.501 nan 8.230 nan 0.000 0.425 192 I N 7.684 128.215 120.570 -0.065 0.000 2.359 192 I HA 0.395 4.564 4.170 -0.002 0.000 0.294 192 I C -1.976 174.026 176.117 -0.192 0.000 0.987 192 I CA -1.978 59.268 61.300 -0.091 0.000 1.225 192 I CB 1.637 39.595 38.000 -0.070 0.000 1.366 192 I HN 0.514 nan 8.210 nan 0.000 0.466 193 P HA 0.045 nan 4.420 nan 0.000 0.272 193 P C 0.701 177.550 177.300 -0.752 0.000 1.223 193 P CA -0.135 62.469 63.100 -0.826 0.000 0.784 193 P CB 0.876 31.840 31.700 -1.226 0.000 0.923 194 G N 1.093 109.410 108.800 -0.804 0.000 2.679 194 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.212 194 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.212 194 G C 0.740 175.515 174.900 -0.208 0.000 1.137 194 G CA 0.224 45.117 45.100 -0.345 0.000 0.787 194 G HN 0.642 nan 8.290 nan 0.000 0.534 195 Y N -0.537 119.641 120.300 -0.203 0.000 2.468 195 Y HA 0.465 5.014 4.550 -0.002 0.000 0.268 195 Y C 0.702 176.494 175.900 -0.180 0.000 1.177 195 Y CA -1.640 56.357 58.100 -0.171 0.000 1.265 195 Y CB -0.396 37.958 38.460 -0.177 0.000 1.103 195 Y HN 0.152 nan 8.280 nan 0.000 0.522 196 E N 1.552 121.575 120.200 -0.296 0.000 2.338 196 E HA 0.384 4.733 4.350 -0.002 0.000 0.272 196 E C -1.070 175.232 176.600 -0.497 0.000 1.029 196 E CA -0.455 55.748 56.400 -0.328 0.000 0.872 196 E CB 0.985 30.462 29.700 -0.370 0.000 1.015 196 E HN 0.144 nan 8.360 nan 0.000 0.417 197 V N 5.274 124.893 119.914 -0.493 0.000 2.435 197 V HA 0.209 4.328 4.120 -0.002 0.000 0.290 197 V C -1.059 174.643 176.094 -0.653 0.000 1.030 197 V CA -0.634 61.385 62.300 -0.467 0.000 0.881 197 V CB 0.912 32.611 31.823 -0.207 0.000 0.983 197 V HN 0.584 nan 8.190 nan 0.000 0.445 198 Y N 3.434 123.686 120.300 -0.079 0.000 2.369 198 Y HA 0.341 4.890 4.550 -0.002 0.000 0.337 198 Y C 1.280 177.143 175.900 -0.062 0.000 0.961 198 Y CA -0.562 57.494 58.100 -0.074 0.000 1.186 198 Y CB 1.206 39.598 38.460 -0.112 0.000 1.139 198 Y HN 0.624 nan 8.280 nan 0.000 0.494 199 Q N 1.795 121.617 119.800 0.037 0.000 2.435 199 Q HA -0.029 4.310 4.340 -0.002 0.000 0.207 199 Q C 0.329 176.347 176.000 0.031 0.000 0.956 199 Q CA 0.667 56.484 55.803 0.022 0.000 0.917 199 Q CB 0.533 29.274 28.738 0.005 0.000 0.997 199 Q HN 0.415 nan 8.270 nan 0.000 0.497 200 K N 1.014 121.441 120.400 0.043 0.000 2.358 200 K HA 0.410 4.729 4.320 -0.002 0.000 0.260 200 K C -1.658 174.933 176.600 -0.015 0.000 0.956 200 K CA -0.380 55.918 56.287 0.017 0.000 0.834 200 K CB 1.555 34.069 32.500 0.024 0.000 1.102 200 K HN -0.199 nan 8.250 nan 0.000 0.431 201 V N 4.837 124.696 119.914 -0.093 0.000 2.483 201 V HA 0.503 4.622 4.120 -0.002 0.000 0.297 201 V C -0.695 175.294 176.094 -0.174 0.000 1.027 201 V CA -0.859 61.295 62.300 -0.243 0.000 0.855 201 V CB 1.529 32.941 31.823 -0.685 0.000 0.995 201 V HN 0.766 nan 8.190 nan 0.000 0.424 202 R N 2.464 122.925 120.500 -0.065 0.000 2.514 202 R HA 0.589 4.928 4.340 -0.002 0.000 0.296 202 R C -0.861 175.505 176.300 0.108 0.000 1.012 202 R CA -0.280 55.830 56.100 0.016 0.000 0.897 202 R CB 1.916 32.219 30.300 0.005 0.000 1.184 202 R HN 0.724 nan 8.270 nan 0.000 0.440 203 T N 3.598 118.203 114.554 0.084 0.000 2.845 203 T HA 0.202 4.551 4.350 -0.002 0.000 0.288 203 T C -0.794 173.973 174.700 0.111 0.000 0.980 203 T CA -0.243 61.920 62.100 0.106 0.000 1.071 203 T CB 1.322 70.247 68.868 0.095 0.000 0.941 203 T HN 0.533 nan 8.240 nan 0.000 0.487 204 Q N 2.057 121.953 119.800 0.160 0.000 2.292 204 Q HA 0.524 4.863 4.340 -0.002 0.000 0.270 204 Q C 0.266 176.328 176.000 0.104 0.000 1.024 204 Q CA -0.286 55.603 55.803 0.144 0.000 0.768 204 Q CB 1.069 29.983 28.738 0.293 0.000 1.250 204 Q HN 1.005 nan 8.270 nan 0.000 0.447 205 G N 1.985 110.803 108.800 0.030 0.000 2.697 205 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.240 205 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.240 205 G C -0.255 174.624 174.900 -0.034 0.000 1.346 205 G CA 0.338 45.452 45.100 0.023 0.000 0.887 205 G HN 0.743 nan 8.290 nan 0.000 0.569 206 Y N 0.994 121.351 120.300 0.094 0.000 2.457 206 Y HA 0.106 4.655 4.550 -0.002 0.000 0.292 206 Y C 2.252 178.222 175.900 0.117 0.000 1.125 206 Y CA 1.641 59.803 58.100 0.103 0.000 1.254 206 Y CB 0.191 38.707 38.460 0.093 0.000 1.012 206 Y HN 0.638 nan 8.280 nan 0.000 0.555 207 N N -1.315 117.532 118.700 0.246 0.000 2.387 207 N HA 0.098 4.837 4.740 -0.002 0.000 0.259 207 N C -1.033 174.538 175.510 0.101 0.000 1.369 207 N CA -0.191 52.978 53.050 0.199 0.000 0.867 207 N CB -0.167 38.481 38.487 0.268 0.000 1.341 207 N HN 0.075 nan 8.380 nan 0.000 0.495 208 E N 0.745 120.969 120.200 0.041 0.000 2.210 208 E HA 0.488 4.837 4.350 -0.002 0.000 0.266 208 E C -0.804 175.721 176.600 -0.125 0.000 0.883 208 E CA -0.662 55.684 56.400 -0.089 0.000 0.761 208 E CB 2.415 32.109 29.700 -0.011 0.000 1.156 208 E HN 0.164 nan 8.360 nan 0.000 0.412 209 I N 3.010 123.381 120.570 -0.332 0.000 2.499 209 I HA 0.325 4.494 4.170 -0.002 0.000 0.288 209 I C -1.090 174.855 176.117 -0.286 0.000 1.048 209 I CA -0.744 60.419 61.300 -0.228 0.000 1.062 209 I CB 1.139 38.925 38.000 -0.357 0.000 1.238 209 I HN 0.382 nan 8.210 nan 0.000 0.426 210 F N 6.517 126.419 119.950 -0.081 0.000 2.415 210 F HA 0.523 5.049 4.527 -0.002 0.000 0.348 210 F C -0.129 175.607 175.800 -0.106 0.000 1.119 210 F CA -0.486 57.473 58.000 -0.068 0.000 1.069 210 F CB 1.208 40.177 39.000 -0.052 0.000 1.124 210 F HN 0.126 nan 8.300 nan 0.000 0.472 211 L N 4.775 125.982 121.223 -0.025 0.000 2.343 211 L HA 0.488 4.827 4.340 -0.002 0.000 0.278 211 L C -0.740 176.099 176.870 -0.052 0.000 0.996 211 L CA -0.457 54.294 54.840 -0.149 0.000 0.831 211 L CB 1.310 43.034 42.059 -0.558 0.000 1.232 211 L HN 0.590 nan 8.230 nan 0.000 0.413 212 D N 0.775 121.220 120.400 0.075 0.000 2.714 212 D HA 0.332 4.971 4.640 -0.002 0.000 0.278 212 D C -0.128 176.263 176.300 0.152 0.000 1.102 212 D CA -0.494 53.575 54.000 0.115 0.000 1.108 212 D CB 2.043 42.887 40.800 0.074 0.000 1.444 212 D HN 0.347 nan 8.370 nan 0.000 0.568 213 S N 0.609 116.368 115.700 0.100 0.000 3.608 213 S HA -0.102 4.367 4.470 -0.002 0.000 0.382 213 S C -2.450 172.185 174.600 0.058 0.000 0.945 213 S CA -0.136 58.102 58.200 0.064 0.000 1.256 213 S CB -1.306 61.917 63.200 0.038 0.000 0.913 213 S HN 0.303 nan 8.310 nan 0.000 0.518 214 P HA 0.408 nan 4.420 nan 0.000 0.272 214 P C -0.224 177.029 177.300 -0.078 0.000 1.223 214 P CA -0.005 63.067 63.100 -0.047 0.000 0.784 214 P CB 0.815 32.529 31.700 0.023 0.000 0.923 215 K N 1.121 121.436 120.400 -0.143 0.000 2.546 215 K HA 0.384 4.703 4.320 -0.002 0.000 0.264 215 K C -1.035 175.507 176.600 -0.096 0.000 0.937 215 K CA -0.882 55.352 56.287 -0.089 0.000 0.833 215 K CB 2.368 34.827 32.500 -0.069 0.000 1.378 215 K HN 0.307 nan 8.250 nan 0.000 0.432 216 R N 2.987 123.460 120.500 -0.045 0.000 2.368 216 R HA 0.360 4.699 4.340 -0.002 0.000 0.302 216 R C -0.902 175.382 176.300 -0.028 0.000 1.002 216 R CA -0.315 55.779 56.100 -0.009 0.000 0.929 216 R CB 0.963 31.282 30.300 0.031 0.000 1.073 216 R HN 0.560 nan 8.270 nan 0.000 0.464 217 K N 2.649 123.031 120.400 -0.030 0.000 2.480 217 K HA 0.307 4.626 4.320 -0.002 0.000 0.258 217 K C -0.838 175.719 176.600 -0.071 0.000 0.990 217 K CA -1.036 55.221 56.287 -0.050 0.000 0.857 217 K CB 2.240 34.708 32.500 -0.055 0.000 1.384 217 K HN 0.452 nan 8.250 nan 0.000 0.446 218 K N 0.774 121.123 120.400 -0.086 0.000 2.380 218 K HA 0.115 4.434 4.320 -0.002 0.000 0.267 218 K C 0.012 176.535 176.600 -0.128 0.000 0.990 218 K CA 0.126 56.342 56.287 -0.120 0.000 0.946 218 K CB 0.591 33.027 32.500 -0.106 0.000 0.937 218 K HN 0.352 nan 8.250 nan 0.000 0.491 219 S N 0.680 116.274 115.700 -0.176 0.000 2.713 219 S HA 0.115 4.584 4.470 -0.002 0.000 0.283 219 S C 0.879 175.376 174.600 -0.172 0.000 1.161 219 S CA -0.799 57.300 58.200 -0.168 0.000 0.999 219 S CB 1.047 64.099 63.200 -0.247 0.000 1.039 219 S HN 0.592 nan 8.310 nan 0.000 0.548 220 N N -0.600 117.997 118.700 -0.171 0.000 2.270 220 N HA -0.007 4.732 4.740 -0.002 0.000 0.181 220 N C -0.592 174.670 175.510 -0.413 0.000 1.016 220 N CA 0.960 53.843 53.050 -0.278 0.000 0.870 220 N CB -0.021 38.285 38.487 -0.302 0.000 0.979 220 N HN 0.465 nan 8.380 nan 0.000 0.431 221 Y N 0.099 120.258 120.300 -0.234 0.000 2.420 221 Y HA 0.436 4.985 4.550 -0.002 0.000 0.334 221 Y C -0.344 175.342 175.900 -0.356 0.000 1.094 221 Y CA -0.985 56.951 58.100 -0.274 0.000 1.126 221 Y CB 1.432 39.668 38.460 -0.374 0.000 1.217 221 Y HN -0.137 nan 8.280 nan 0.000 0.462 222 N N 0.058 118.678 118.700 -0.133 0.000 2.503 222 N HA 0.266 5.005 4.740 -0.002 0.000 0.287 222 N C -1.281 174.133 175.510 -0.159 0.000 1.096 222 N CA -0.439 52.480 53.050 -0.218 0.000 0.936 222 N CB 0.917 39.302 38.487 -0.170 0.000 1.570 222 N HN 0.712 nan 8.380 nan 0.000 0.504 223 c N 2.663 121.136 118.600 -0.212 0.000 4.268 223 c HA -0.168 4.401 4.570 -0.002 0.000 0.299 223 c C 1.838 175.922 174.090 -0.010 0.000 1.429 223 c CA 0.332 56.638 56.329 -0.039 0.000 2.018 223 c CB -2.750 39.764 42.510 0.006 0.000 1.277 223 c HN 0.806 nan 8.230 nan 0.000 0.767 224 L N 0.164 121.354 121.223 -0.055 0.000 1.990 224 L HA -0.122 4.217 4.340 -0.002 0.000 0.213 224 L C 1.884 178.627 176.870 -0.211 0.000 1.072 224 L CA 2.351 57.098 54.840 -0.156 0.000 0.755 224 L CB -0.448 41.442 42.059 -0.282 0.000 0.889 224 L HN 0.557 nan 8.230 nan 0.000 0.432 225 Y N -0.521 119.891 120.300 0.186 0.000 2.495 225 Y HA 0.274 4.824 4.550 -0.002 0.000 0.293 225 Y C 1.547 177.488 175.900 0.068 0.000 1.186 225 Y CA -0.105 58.071 58.100 0.126 0.000 1.266 225 Y CB -1.026 37.522 38.460 0.145 0.000 1.101 225 Y HN 0.233 nan 8.280 nan 0.000 0.517 226 S N 0.000 115.792 115.700 0.153 0.000 2.498 226 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 226 S CA 0.000 58.242 58.200 0.069 0.000 1.107 226 S CB 0.000 63.231 63.200 0.052 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517