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 3gj7_1_A DATA FIRST_RESID 7 DATA SEQUENCE PQVQFKLVLV GDGGTGKTTF VKRHLTGESE KKYVATLGVE VHPLVFHTNR DATA SEQUENCE GPIKFNVWDT AGQEKFGGLR DGYYIQAQCA IIMFDVTSRV TYKNVPNWHR DATA SEQUENCE DLVRVCENIP IVLCGNKVDI KDRKVKAKSI VFHRKKNLQY YDISAKSNYN DATA SEQUENCE FEKPFLWLAR KLIGDPNLEF VAMPALAPPE VVMDPALAAQ YEHDLEVAQT DATA SEQUENCE T 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.267 177.300 -0.056 0.000 1.155 7 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 7 P CB 0.000 31.673 31.700 -0.045 0.000 0.726 8 Q N 0.434 120.197 119.800 -0.062 0.000 2.300 8 Q HA 0.283 4.619 4.340 -0.008 0.000 0.280 8 Q C -0.206 175.714 176.000 -0.132 0.000 1.033 8 Q CA -0.112 55.643 55.803 -0.080 0.000 0.903 8 Q CB 0.766 29.459 28.738 -0.074 0.000 1.195 8 Q HN 0.191 nan 8.270 nan 0.000 0.386 9 V N 4.627 124.451 119.914 -0.150 0.000 2.470 9 V HA 0.038 4.153 4.120 -0.008 0.000 0.276 9 V C 0.205 176.067 176.094 -0.387 0.000 1.040 9 V CA 0.329 62.470 62.300 -0.265 0.000 1.008 9 V CB 0.351 32.072 31.823 -0.170 0.000 0.990 9 V HN 0.753 nan 8.190 nan 0.000 0.477 10 Q N 4.656 124.084 119.800 -0.619 0.000 2.435 10 Q HA 0.698 5.034 4.340 -0.008 0.000 0.282 10 Q C -2.021 173.509 176.000 -0.783 0.000 1.020 10 Q CA -0.827 54.648 55.803 -0.547 0.000 0.820 10 Q CB 2.324 30.923 28.738 -0.231 0.000 1.436 10 Q HN 0.415 nan 8.270 nan 0.000 0.395 11 F N 0.314 120.219 119.950 -0.074 0.000 2.556 11 F HA 0.448 4.971 4.527 -0.007 0.000 0.314 11 F C -0.176 175.716 175.800 0.153 0.000 1.106 11 F CA -0.941 57.079 58.000 0.035 0.000 0.911 11 F CB 2.326 41.361 39.000 0.058 0.000 1.190 11 F HN 0.526 nan 8.300 nan 0.000 0.448 12 K N 3.644 124.217 120.400 0.287 0.000 2.379 12 K HA 0.477 4.792 4.320 -0.008 0.000 0.284 12 K C -1.371 175.354 176.600 0.208 0.000 1.044 12 K CA -0.238 56.171 56.287 0.204 0.000 0.974 12 K CB 0.561 33.049 32.500 -0.020 0.000 0.962 12 K HN 0.805 nan 8.250 nan 0.000 0.474 13 L N 6.314 127.696 121.223 0.266 0.000 2.349 13 L HA 0.377 4.713 4.340 -0.008 0.000 0.278 13 L C -0.895 176.054 176.870 0.131 0.000 0.996 13 L CA -1.003 53.971 54.840 0.223 0.000 0.825 13 L CB 1.581 43.837 42.059 0.329 0.000 1.243 13 L HN 0.523 nan 8.230 nan 0.000 0.412 14 V N 3.047 122.985 119.914 0.039 0.000 2.481 14 V HA 0.490 4.606 4.120 -0.008 0.000 0.286 14 V C -0.481 175.710 176.094 0.161 0.000 1.042 14 V CA -0.710 61.622 62.300 0.053 0.000 0.928 14 V CB 1.469 33.287 31.823 -0.008 0.000 0.986 14 V HN 0.671 nan 8.190 nan 0.000 0.462 15 L N 7.339 128.699 121.223 0.228 0.000 2.301 15 L HA 0.754 5.089 4.340 -0.008 0.000 0.278 15 L C -0.140 176.749 176.870 0.032 0.000 1.022 15 L CA -0.151 54.759 54.840 0.116 0.000 0.854 15 L CB 1.078 43.222 42.059 0.142 0.000 1.226 15 L HN 0.850 nan 8.230 nan 0.000 0.429 16 V N 1.972 121.819 119.914 -0.112 0.000 3.103 16 V HA 1.144 5.259 4.120 -0.008 0.000 0.318 16 V C 0.143 175.806 176.094 -0.718 0.000 1.114 16 V CA -0.077 61.954 62.300 -0.449 0.000 1.020 16 V CB 1.249 32.866 31.823 -0.343 0.000 1.085 16 V HN 1.139 nan 8.190 nan 0.000 0.446 17 G N 0.268 108.197 108.800 -1.452 0.000 2.345 17 G HA2 0.283 4.238 3.960 -0.008 0.000 0.310 17 G HA3 0.283 4.238 3.960 -0.008 0.000 0.310 17 G C -1.618 172.827 174.900 -0.758 0.000 1.476 17 G CA -0.680 43.721 45.100 -1.165 0.000 0.978 17 G HN 0.925 nan 8.290 nan 0.000 0.656 18 D N -0.087 120.214 120.400 -0.165 0.000 2.443 18 D HA 0.427 5.063 4.640 -0.008 0.000 0.234 18 D C 1.367 177.658 176.300 -0.014 0.000 1.172 18 D CA 1.375 55.441 54.000 0.109 0.000 0.878 18 D CB 0.579 41.474 40.800 0.159 0.000 1.204 18 D HN 0.810 nan 8.370 nan 0.000 0.453 19 G N -0.336 108.471 108.800 0.011 0.000 2.353 19 G HA2 0.377 4.333 3.960 -0.008 0.000 0.239 19 G HA3 0.377 4.333 3.960 -0.008 0.000 0.239 19 G C 1.072 175.963 174.900 -0.015 0.000 1.295 19 G CA 0.002 45.084 45.100 -0.030 0.000 0.884 19 G HN 0.811 nan 8.290 nan 0.000 0.537 20 G N 0.977 109.769 108.800 -0.013 0.000 2.176 20 G HA2 -0.275 3.681 3.960 -0.008 0.000 0.253 20 G HA3 -0.275 3.681 3.960 -0.008 0.000 0.253 20 G C 1.291 176.192 174.900 0.003 0.000 0.979 20 G CA 1.226 46.326 45.100 0.001 0.000 0.641 20 G HN 1.730 nan 8.290 nan 0.000 0.530 21 T N -2.162 112.384 114.554 -0.013 0.000 3.067 21 T HA 0.419 4.765 4.350 -0.008 0.000 0.261 21 T C 2.204 176.882 174.700 -0.038 0.000 1.110 21 T CA 1.664 63.749 62.100 -0.024 0.000 1.113 21 T CB 0.309 69.151 68.868 -0.042 0.000 0.917 21 T HN 2.199 nan 8.240 nan 0.000 0.499 22 G N 1.269 110.060 108.800 -0.014 0.000 2.148 22 G HA2 -0.195 3.761 3.960 -0.008 0.000 0.157 22 G HA3 -0.195 3.761 3.960 -0.008 0.000 0.157 22 G C 0.687 175.623 174.900 0.060 0.000 1.012 22 G CA 0.137 45.252 45.100 0.024 0.000 0.677 22 G HN 0.486 nan 8.290 nan 0.000 0.506 23 K N -0.226 120.189 120.400 0.024 0.000 2.063 23 K HA -0.067 4.249 4.320 -0.008 0.000 0.208 23 K C 2.518 179.193 176.600 0.126 0.000 1.048 23 K CA 1.868 58.191 56.287 0.059 0.000 0.928 23 K CB -0.246 32.249 32.500 -0.009 0.000 0.713 23 K HN 0.332 nan 8.250 nan 0.000 0.442 24 T N 0.693 115.299 114.554 0.086 0.000 2.770 24 T HA -0.098 4.247 4.350 -0.008 0.000 0.263 24 T C 1.958 176.711 174.700 0.088 0.000 1.039 24 T CA 1.663 63.809 62.100 0.076 0.000 1.142 24 T CB -0.347 68.567 68.868 0.076 0.000 0.868 24 T HN 0.257 nan 8.240 nan 0.000 0.435 25 T N 2.010 116.628 114.554 0.107 0.000 2.699 25 T HA -0.110 4.235 4.350 -0.008 0.000 0.268 25 T C 1.531 176.331 174.700 0.167 0.000 1.036 25 T CA 1.258 63.426 62.100 0.114 0.000 1.147 25 T CB -0.527 68.407 68.868 0.110 0.000 0.862 25 T HN 0.342 nan 8.240 nan 0.000 0.446 26 F N 1.451 121.449 119.950 0.080 0.000 2.051 26 F HA -0.078 4.445 4.527 -0.006 0.000 0.296 26 F C 2.471 178.421 175.800 0.251 0.000 1.122 26 F CA 0.940 59.044 58.000 0.173 0.000 1.201 26 F CB -0.930 38.144 39.000 0.124 0.000 0.978 26 F HN -0.057 nan 8.300 nan 0.000 0.472 27 V N 1.042 121.037 119.914 0.135 0.000 2.469 27 V HA -0.299 3.816 4.120 -0.008 0.000 0.251 27 V C 2.192 178.224 176.094 -0.103 0.000 1.064 27 V CA 2.241 64.515 62.300 -0.043 0.000 1.066 27 V CB -0.550 31.161 31.823 -0.188 0.000 0.667 27 V HN 0.408 nan 8.190 nan 0.000 0.461 28 K N -0.769 119.591 120.400 -0.067 0.000 2.439 28 K HA -0.034 4.282 4.320 -0.008 0.000 0.197 28 K C 2.078 178.649 176.600 -0.049 0.000 1.041 28 K CA 0.289 56.573 56.287 -0.005 0.000 0.970 28 K CB -0.092 32.431 32.500 0.038 0.000 0.773 28 K HN 0.338 nan 8.250 nan 0.000 0.479 29 R N 0.490 120.907 120.500 -0.138 0.000 2.127 29 R HA -0.102 4.233 4.340 -0.008 0.000 0.238 29 R C 0.928 177.005 176.300 -0.372 0.000 1.134 29 R CA 0.951 56.864 56.100 -0.312 0.000 0.975 29 R CB -0.890 29.057 30.300 -0.589 0.000 0.865 29 R HN 0.287 nan 8.270 nan 0.000 0.447 30 H N 1.783 120.625 119.070 -0.380 0.000 3.089 30 H HA 0.067 4.618 4.556 -0.008 0.000 0.262 30 H C 1.285 176.503 175.328 -0.183 0.000 1.160 30 H CA 0.012 55.867 56.048 -0.321 0.000 1.482 30 H CB 0.283 29.913 29.762 -0.220 0.000 1.511 30 H HN 0.030 nan 8.280 nan 0.000 0.483 31 L N 3.051 124.158 121.223 -0.193 0.000 2.012 31 L HA -0.194 4.141 4.340 -0.008 0.000 0.210 31 L C 2.264 179.138 176.870 0.007 0.000 1.073 31 L CA 1.607 56.393 54.840 -0.089 0.000 0.748 31 L CB -0.454 41.519 42.059 -0.144 0.000 0.891 31 L HN 0.493 nan 8.230 nan 0.000 0.431 32 T N -0.547 114.029 114.554 0.037 0.000 2.904 32 T HA -0.073 4.273 4.350 -0.008 0.000 0.267 32 T C 1.835 176.601 174.700 0.110 0.000 1.059 32 T CA 1.106 63.249 62.100 0.072 0.000 1.137 32 T CB -0.402 68.502 68.868 0.061 0.000 0.879 32 T HN 0.556 nan 8.240 nan 0.000 0.467 33 G N 1.242 110.185 108.800 0.240 0.000 2.432 33 G HA2 -0.209 3.747 3.960 -0.008 0.000 0.219 33 G HA3 -0.209 3.747 3.960 -0.008 0.000 0.219 33 G C 1.472 176.436 174.900 0.107 0.000 1.135 33 G CA 1.099 46.225 45.100 0.042 0.000 0.767 33 G HN 0.523 nan 8.290 nan 0.000 0.550 34 E N 1.534 121.824 120.200 0.150 0.000 2.076 34 E HA -0.106 4.240 4.350 -0.008 0.000 0.190 34 E C 2.655 179.253 176.600 -0.002 0.000 0.979 34 E CA 1.590 58.059 56.400 0.114 0.000 0.807 34 E CB -0.386 29.384 29.700 0.117 0.000 0.761 34 E HN 0.399 nan 8.360 nan 0.000 0.454 35 S N -0.275 115.424 115.700 -0.001 0.000 2.453 35 S HA -0.066 4.399 4.470 -0.008 0.000 0.231 35 S C 1.371 175.945 174.600 -0.042 0.000 1.005 35 S CA 0.972 59.158 58.200 -0.024 0.000 0.949 35 S CB -0.216 62.972 63.200 -0.020 0.000 0.774 35 S HN 0.346 nan 8.310 nan 0.000 0.510 36 E N 1.390 121.561 120.200 -0.048 0.000 2.501 36 E HA 0.124 4.469 4.350 -0.008 0.000 0.200 36 E C 0.031 176.569 176.600 -0.104 0.000 1.016 36 E CA -0.337 56.025 56.400 -0.062 0.000 0.921 36 E CB 0.337 30.010 29.700 -0.046 0.000 1.034 36 E HN 0.702 nan 8.360 nan 0.000 0.468 37 K N 1.547 121.847 120.400 -0.168 0.000 2.319 37 K HA 0.153 4.468 4.320 -0.008 0.000 0.265 37 K C -0.378 176.106 176.600 -0.194 0.000 1.000 37 K CA 0.049 56.160 56.287 -0.294 0.000 0.943 37 K CB 0.738 32.872 32.500 -0.610 0.000 0.950 37 K HN -0.231 nan 8.250 nan 0.000 0.485 38 K N 2.285 122.569 120.400 -0.195 0.000 2.376 38 K HA 0.141 4.457 4.320 -0.008 0.000 0.257 38 K C -1.391 175.147 176.600 -0.104 0.000 0.939 38 K CA -0.901 55.309 56.287 -0.128 0.000 0.809 38 K CB 1.165 33.581 32.500 -0.139 0.000 1.121 38 K HN 0.458 nan 8.250 nan 0.000 0.425 39 Y N 2.301 122.509 120.300 -0.154 0.000 2.335 39 Y HA 0.221 4.766 4.550 -0.008 0.000 0.331 39 Y C -0.566 175.257 175.900 -0.129 0.000 1.094 39 Y CA -0.510 57.513 58.100 -0.130 0.000 1.253 39 Y CB 0.923 39.333 38.460 -0.083 0.000 1.203 39 Y HN 0.257 nan 8.280 nan 0.000 0.508 40 V N 8.192 127.620 119.914 -0.810 0.000 2.284 40 V HA 0.349 4.464 4.120 -0.008 0.000 0.274 40 V C 0.795 176.368 176.094 -0.868 0.000 1.023 40 V CA 0.039 61.944 62.300 -0.657 0.000 0.808 40 V CB 0.077 31.607 31.823 -0.490 0.000 1.035 40 V HN 1.064 nan 8.190 nan 0.000 0.445 41 A N 3.916 126.273 122.820 -0.771 0.000 1.877 41 A HA -0.138 4.177 4.320 -0.008 0.000 0.216 41 A C 2.357 179.826 177.584 -0.192 0.000 1.186 41 A CA 2.421 54.172 52.037 -0.476 0.000 0.620 41 A CB -0.666 18.301 19.000 -0.055 0.000 0.822 41 A HN 0.843 nan 8.150 nan 0.000 0.443 42 T N -1.171 113.304 114.554 -0.132 0.000 2.760 42 T HA -0.164 4.181 4.350 -0.008 0.000 0.269 42 T C 1.459 176.152 174.700 -0.012 0.000 1.047 42 T CA 1.806 63.880 62.100 -0.043 0.000 1.139 42 T CB -0.397 68.458 68.868 -0.022 0.000 0.855 42 T HN 0.324 nan 8.240 nan 0.000 0.471 43 L N 0.046 121.244 121.223 -0.042 0.000 2.731 43 L HA 0.440 4.776 4.340 -0.008 0.000 0.240 43 L C 1.552 178.453 176.870 0.052 0.000 1.120 43 L CA 0.071 54.942 54.840 0.052 0.000 0.913 43 L CB -0.075 42.067 42.059 0.139 0.000 1.213 43 L HN 0.501 nan 8.230 nan 0.000 0.515 44 G N 1.660 110.433 108.800 -0.046 0.000 2.359 44 G HA2 -0.197 3.759 3.960 -0.008 0.000 0.298 44 G HA3 -0.197 3.759 3.960 -0.008 0.000 0.298 44 G C -0.427 174.532 174.900 0.098 0.000 1.030 44 G CA 0.222 45.355 45.100 0.054 0.000 1.149 44 G HN 0.106 nan 8.290 nan 0.000 0.512 45 V N -0.018 119.862 119.914 -0.056 0.000 2.925 45 V HA 0.590 4.705 4.120 -0.008 0.000 0.311 45 V C -0.081 175.980 176.094 -0.055 0.000 1.104 45 V CA -1.001 61.313 62.300 0.023 0.000 0.954 45 V CB 2.295 34.115 31.823 -0.004 0.000 1.022 45 V HN 0.469 nan 8.190 nan 0.000 0.427 46 E N 1.829 122.068 120.200 0.065 0.000 2.158 46 E HA 0.549 4.895 4.350 -0.008 0.000 0.271 46 E C -1.384 175.180 176.600 -0.060 0.000 0.911 46 E CA -0.577 55.831 56.400 0.013 0.000 0.767 46 E CB 2.416 32.191 29.700 0.125 0.000 1.120 46 E HN 0.415 nan 8.360 nan 0.000 0.405 47 V N 3.940 123.694 119.914 -0.268 0.000 2.364 47 V HA 0.154 4.269 4.120 -0.008 0.000 0.272 47 V C -0.705 175.327 176.094 -0.103 0.000 1.036 47 V CA -0.694 61.448 62.300 -0.264 0.000 0.880 47 V CB 0.336 31.849 31.823 -0.516 0.000 0.991 47 V HN 0.629 nan 8.190 nan 0.000 0.460 48 H N 5.972 125.031 119.070 -0.019 0.000 2.594 48 H HA 0.391 4.942 4.556 -0.008 0.000 0.304 48 H C -2.550 172.771 175.328 -0.012 0.000 1.068 48 H CA -2.312 53.731 56.048 -0.008 0.000 1.308 48 H CB 1.079 30.854 29.762 0.022 0.000 1.409 48 H HN 0.418 nan 8.280 nan 0.000 0.460 49 P HA 0.083 nan 4.420 nan 0.000 0.279 49 P C -0.543 176.667 177.300 -0.150 0.000 1.318 49 P CA -0.115 62.976 63.100 -0.016 0.000 0.819 49 P CB 0.490 32.165 31.700 -0.041 0.000 0.927 50 L N 4.345 125.463 121.223 -0.176 0.000 2.272 50 L HA 0.366 4.702 4.340 -0.008 0.000 0.284 50 L C 0.478 177.107 176.870 -0.401 0.000 1.045 50 L CA -0.904 53.568 54.840 -0.614 0.000 0.842 50 L CB 1.457 43.192 42.059 -0.540 0.000 1.224 50 L HN 0.137 nan 8.230 nan 0.000 0.430 51 V N 4.571 124.229 119.914 -0.425 0.000 2.649 51 V HA 0.425 4.540 4.120 -0.008 0.000 0.292 51 V C -0.648 175.095 176.094 -0.584 0.000 1.055 51 V CA 0.101 62.204 62.300 -0.329 0.000 1.023 51 V CB 1.302 32.952 31.823 -0.289 0.000 0.992 51 V HN 0.432 nan 8.190 nan 0.000 0.480 52 F N 4.879 124.623 119.950 -0.343 0.000 2.556 52 F HA 0.554 5.077 4.527 -0.006 0.000 0.314 52 F C 0.080 175.589 175.800 -0.485 0.000 1.106 52 F CA -0.711 56.992 58.000 -0.495 0.000 0.911 52 F CB 1.737 40.298 39.000 -0.730 0.000 1.190 52 F HN 0.468 nan 8.300 nan 0.000 0.448 53 H N 1.530 120.593 119.070 -0.011 0.000 2.556 53 H HA 0.345 4.897 4.556 -0.006 0.000 0.310 53 H C 0.073 175.499 175.328 0.163 0.000 1.057 53 H CA -0.213 55.871 56.048 0.060 0.000 1.264 53 H CB 1.509 31.288 29.762 0.030 0.000 1.404 53 H HN 0.684 nan 8.280 nan 0.000 0.462 54 T N -0.345 114.383 114.554 0.292 0.000 2.949 54 T HA 0.051 4.396 4.350 -0.008 0.000 0.287 54 T C 1.419 176.254 174.700 0.225 0.000 1.034 54 T CA -1.016 61.288 62.100 0.339 0.000 1.018 54 T CB 1.231 70.305 68.868 0.344 0.000 1.135 54 T HN 0.581 nan 8.240 nan 0.000 0.532 55 N N 0.808 119.621 118.700 0.189 0.000 2.519 55 N HA -0.123 4.612 4.740 -0.008 0.000 0.186 55 N C 0.984 176.556 175.510 0.102 0.000 1.062 55 N CA 0.628 53.754 53.050 0.126 0.000 0.910 55 N CB -0.300 38.246 38.487 0.098 0.000 0.958 55 N HN 0.665 nan 8.380 nan 0.000 0.445 56 R N -0.192 120.376 120.500 0.113 0.000 2.613 56 R HA 0.327 4.662 4.340 -0.008 0.000 0.361 56 R C 0.197 176.552 176.300 0.092 0.000 1.072 56 R CA 0.273 56.426 56.100 0.089 0.000 1.089 56 R CB 0.599 30.945 30.300 0.077 0.000 1.343 56 R HN 0.342 nan 8.270 nan 0.000 0.571 57 G N 1.518 110.386 108.800 0.113 0.000 2.525 57 G HA2 -0.161 3.795 3.960 -0.008 0.000 0.685 57 G HA3 -0.161 3.795 3.960 -0.008 0.000 0.685 57 G C -3.046 171.928 174.900 0.124 0.000 1.290 57 G CA -1.316 43.851 45.100 0.110 0.000 0.915 57 G HN -0.067 nan 8.290 nan 0.000 0.548 58 P HA 0.573 nan 4.420 nan 0.000 0.275 58 P C 0.014 177.310 177.300 -0.007 0.000 1.227 58 P CA -0.235 62.870 63.100 0.009 0.000 0.781 58 P CB 0.823 32.514 31.700 -0.016 0.000 0.906 59 I N -1.545 119.016 120.570 -0.016 0.000 2.582 59 I HA 0.605 4.771 4.170 -0.008 0.000 0.292 59 I C -0.859 175.210 176.117 -0.079 0.000 1.066 59 I CA -1.207 60.073 61.300 -0.033 0.000 1.053 59 I CB 2.853 40.880 38.000 0.046 0.000 1.241 59 I HN 0.072 nan 8.210 nan 0.000 0.421 60 K N 5.237 125.545 120.400 -0.154 0.000 2.307 60 K HA 0.530 4.846 4.320 -0.008 0.000 0.263 60 K C -1.806 174.738 176.600 -0.093 0.000 0.973 60 K CA -0.592 55.637 56.287 -0.096 0.000 0.846 60 K CB 1.254 33.699 32.500 -0.091 0.000 1.100 60 K HN 0.559 nan 8.250 nan 0.000 0.438 61 F N 3.039 123.135 119.950 0.243 0.000 2.385 61 F HA 0.274 4.796 4.527 -0.007 0.000 0.360 61 F C 0.387 176.322 175.800 0.225 0.000 1.122 61 F CA -0.874 57.314 58.000 0.314 0.000 1.090 61 F CB 0.984 40.249 39.000 0.443 0.000 1.150 61 F HN 0.349 nan 8.300 nan 0.000 0.472 62 N N 3.689 122.625 118.700 0.394 0.000 2.521 62 N HA 0.170 4.906 4.740 -0.008 0.000 0.236 62 N C -0.715 175.079 175.510 0.474 0.000 1.067 62 N CA -0.104 53.148 53.050 0.336 0.000 0.939 62 N CB 1.270 39.928 38.487 0.285 0.000 1.201 62 N HN 0.200 nan 8.380 nan 0.000 0.511 63 V N 2.528 122.695 119.914 0.421 0.000 2.432 63 V HA 0.158 4.273 4.120 -0.008 0.000 0.271 63 V C -0.172 176.194 176.094 0.452 0.000 1.046 63 V CA -0.687 61.875 62.300 0.437 0.000 0.945 63 V CB 0.218 32.254 31.823 0.354 0.000 0.992 63 V HN 0.480 nan 8.190 nan 0.000 0.471 64 W N 3.413 124.775 121.300 0.102 0.000 2.342 64 W HA 0.440 5.096 4.660 -0.008 0.000 0.310 64 W C 0.116 176.750 176.519 0.192 0.000 1.128 64 W CA -0.777 56.604 57.345 0.061 0.000 1.322 64 W CB 0.510 29.811 29.460 -0.264 0.000 1.251 64 W HN 0.514 nan 8.180 nan 0.000 0.439 65 D N 2.163 122.782 120.400 0.365 0.000 2.256 65 D HA 0.260 4.895 4.640 -0.008 0.000 0.240 65 D C 0.496 176.979 176.300 0.305 0.000 1.062 65 D CA -0.214 53.966 54.000 0.301 0.000 0.832 65 D CB 1.220 42.148 40.800 0.213 0.000 1.135 65 D HN 0.249 nan 8.370 nan 0.000 0.484 66 T N 0.409 115.111 114.554 0.248 0.000 2.701 66 T HA 0.396 4.742 4.350 -0.008 0.000 0.303 66 T C 0.783 175.582 174.700 0.165 0.000 1.030 66 T CA -0.295 61.912 62.100 0.177 0.000 1.010 66 T CB 1.161 70.051 68.868 0.037 0.000 1.007 66 T HN 0.324 nan 8.240 nan 0.000 0.532 67 A N -0.556 122.361 122.820 0.161 0.000 2.713 67 A HA 0.669 4.985 4.320 -0.008 0.000 0.296 67 A C 1.576 179.247 177.584 0.145 0.000 1.255 67 A CA 0.142 52.276 52.037 0.161 0.000 0.955 67 A CB -1.066 18.055 19.000 0.201 0.000 1.149 67 A HN 2.095 nan 8.150 nan 0.000 0.538 68 G N -0.779 108.092 108.800 0.119 0.000 2.195 68 G HA2 -0.320 3.636 3.960 -0.008 0.000 0.224 68 G HA3 -0.320 3.636 3.960 -0.008 0.000 0.224 68 G C 0.845 175.833 174.900 0.146 0.000 0.990 68 G CA 0.481 45.648 45.100 0.111 0.000 0.639 68 G HN 0.485 nan 8.290 nan 0.000 0.514 69 Q N 1.077 120.995 119.800 0.197 0.000 2.234 69 Q HA -0.010 4.325 4.340 -0.008 0.000 0.206 69 Q C 2.289 178.412 176.000 0.205 0.000 0.980 69 Q CA 1.695 57.676 55.803 0.298 0.000 0.869 69 Q CB -0.262 28.604 28.738 0.213 0.000 0.912 69 Q HN 0.816 nan 8.270 nan 0.000 0.436 70 E N 1.720 121.982 120.200 0.103 0.000 2.396 70 E HA -0.235 4.111 4.350 -0.008 0.000 0.200 70 E C 0.855 177.480 176.600 0.041 0.000 1.023 70 E CA 1.044 57.537 56.400 0.156 0.000 0.857 70 E CB -0.156 29.650 29.700 0.177 0.000 0.775 70 E HN 0.441 nan 8.360 nan 0.000 0.525 71 K N -0.283 119.979 120.400 -0.230 0.000 2.365 71 K HA 0.000 4.316 4.320 -0.008 0.000 0.199 71 K C 0.825 177.063 176.600 -0.603 0.000 1.045 71 K CA 0.927 56.889 56.287 -0.541 0.000 0.962 71 K CB -0.045 31.884 32.500 -0.952 0.000 0.759 71 K HN 0.174 nan 8.250 nan 0.000 0.469 72 F N -0.279 119.709 119.950 0.063 0.000 2.706 72 F HA 0.317 4.840 4.527 -0.008 0.000 0.313 72 F C 0.867 176.683 175.800 0.027 0.000 1.096 72 F CA -0.455 57.569 58.000 0.040 0.000 1.219 72 F CB 1.457 40.480 39.000 0.038 0.000 1.051 72 F HN -0.029 nan 8.300 nan 0.000 0.568 73 G N -0.580 108.302 108.800 0.138 0.000 2.324 73 G HA2 0.374 4.329 3.960 -0.008 0.000 0.293 73 G HA3 0.374 4.329 3.960 -0.008 0.000 0.293 73 G C -0.527 174.391 174.900 0.029 0.000 1.297 73 G CA -0.461 44.677 45.100 0.063 0.000 0.853 73 G HN 0.247 nan 8.290 nan 0.000 0.535 74 G N -1.006 107.771 108.800 -0.038 0.000 2.559 74 G HA2 0.486 4.441 3.960 -0.008 0.000 0.235 74 G HA3 0.486 4.441 3.960 -0.008 0.000 0.235 74 G C 0.398 175.354 174.900 0.092 0.000 1.266 74 G CA -0.239 44.837 45.100 -0.040 0.000 0.847 74 G HN 0.729 nan 8.290 nan 0.000 0.583 75 L N 1.083 122.414 121.223 0.180 0.000 2.395 75 L HA 0.345 4.680 4.340 -0.008 0.000 0.269 75 L C 1.229 178.228 176.870 0.215 0.000 1.133 75 L CA -0.683 54.230 54.840 0.121 0.000 0.812 75 L CB 0.806 42.766 42.059 -0.165 0.000 1.125 75 L HN 0.525 nan 8.230 nan 0.000 0.452 76 R N 0.841 121.443 120.500 0.170 0.000 2.774 76 R HA -0.018 4.317 4.340 -0.008 0.000 0.269 76 R C 0.533 177.005 176.300 0.287 0.000 1.068 76 R CA -0.604 55.615 56.100 0.198 0.000 1.180 76 R CB 0.445 30.839 30.300 0.156 0.000 1.077 76 R HN 0.559 nan 8.270 nan 0.000 0.513 77 D N 1.195 121.738 120.400 0.238 0.000 2.149 77 D HA -0.118 4.518 4.640 -0.008 0.000 0.198 77 D C 1.820 178.255 176.300 0.224 0.000 0.990 77 D CA 1.694 55.843 54.000 0.248 0.000 0.839 77 D CB -0.385 40.500 40.800 0.143 0.000 0.948 77 D HN 0.833 nan 8.370 nan 0.000 0.460 78 G N -0.574 108.336 108.800 0.183 0.000 2.509 78 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.218 78 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.218 78 G C 1.490 176.479 174.900 0.149 0.000 1.124 78 G CA 0.384 45.575 45.100 0.151 0.000 0.776 78 G HN 0.335 nan 8.290 nan 0.000 0.547 79 Y N 0.068 120.403 120.300 0.059 0.000 2.184 79 Y HA -0.026 4.520 4.550 -0.007 0.000 0.290 79 Y C 2.335 178.043 175.900 -0.320 0.000 1.129 79 Y CA 1.240 59.320 58.100 -0.034 0.000 1.144 79 Y CB 0.013 38.407 38.460 -0.109 0.000 0.995 79 Y HN 0.202 nan 8.280 nan 0.000 0.513 80 Y N -0.052 120.295 120.300 0.078 0.000 2.457 80 Y HA -0.004 4.542 4.550 -0.007 0.000 0.292 80 Y C 0.870 176.641 175.900 -0.215 0.000 1.125 80 Y CA 0.058 58.128 58.100 -0.050 0.000 1.254 80 Y CB -0.394 38.123 38.460 0.096 0.000 1.012 80 Y HN 0.031 nan 8.280 nan 0.000 0.555 81 I N 2.025 122.562 120.570 -0.056 0.000 2.742 81 I HA -0.161 4.004 4.170 -0.008 0.000 0.287 81 I C 0.592 176.617 176.117 -0.153 0.000 1.186 81 I CA 0.285 61.549 61.300 -0.059 0.000 1.417 81 I CB -0.160 37.834 38.000 -0.010 0.000 1.377 81 I HN 0.448 nan 8.210 nan 0.000 0.556 82 Q N 3.321 123.073 119.800 -0.081 0.000 2.465 82 Q HA -0.206 4.129 4.340 -0.008 0.000 0.248 82 Q C 0.344 176.285 176.000 -0.098 0.000 0.819 82 Q CA 0.760 56.521 55.803 -0.070 0.000 1.219 82 Q CB -2.228 26.477 28.738 -0.055 0.000 1.472 82 Q HN 0.895 nan 8.270 nan 0.000 0.630 83 A N 0.687 123.427 122.820 -0.133 0.000 2.531 83 A HA 0.125 4.440 4.320 -0.008 0.000 0.236 83 A C 1.061 178.652 177.584 0.011 0.000 1.062 83 A CA 0.772 52.746 52.037 -0.105 0.000 0.760 83 A CB 0.284 19.242 19.000 -0.069 0.000 0.995 83 A HN 0.389 nan 8.150 nan 0.000 0.501 84 Q N -0.263 119.584 119.800 0.078 0.000 2.316 84 Q HA 0.230 4.565 4.340 -0.008 0.000 0.235 84 Q C 0.049 176.108 176.000 0.099 0.000 0.863 84 Q CA 0.645 56.523 55.803 0.124 0.000 0.939 84 Q CB 0.616 29.506 28.738 0.254 0.000 1.108 84 Q HN 0.993 nan 8.270 nan 0.000 0.522 85 C N -2.884 116.482 119.300 0.110 0.000 3.295 85 C HA 0.965 5.420 4.460 -0.008 0.000 0.341 85 C C -1.288 173.759 174.990 0.096 0.000 1.418 85 C CA -0.986 58.092 59.018 0.100 0.000 1.240 85 C CB 1.141 28.944 27.740 0.105 0.000 1.562 85 C HN 0.180 nan 8.230 nan 0.000 0.457 86 A N 0.373 123.242 122.820 0.082 0.000 2.609 86 A HA 0.894 5.209 4.320 -0.008 0.000 0.291 86 A C -1.663 175.928 177.584 0.012 0.000 1.096 86 A CA -0.531 51.547 52.037 0.069 0.000 0.684 86 A CB 1.061 20.131 19.000 0.116 0.000 1.282 86 A HN 1.100 nan 8.150 nan 0.000 0.412 87 I N 1.377 121.933 120.570 -0.023 0.000 2.436 87 I HA 0.411 4.576 4.170 -0.008 0.000 0.289 87 I C -0.900 175.177 176.117 -0.066 0.000 1.010 87 I CA -0.399 60.840 61.300 -0.101 0.000 1.098 87 I CB 1.742 39.612 38.000 -0.216 0.000 1.266 87 I HN 0.487 nan 8.210 nan 0.000 0.434 88 I N 6.575 127.119 120.570 -0.043 0.000 2.354 88 I HA 0.427 4.593 4.170 -0.008 0.000 0.292 88 I C -0.310 175.771 176.117 -0.060 0.000 0.989 88 I CA -0.387 60.892 61.300 -0.035 0.000 1.188 88 I CB 1.671 39.717 38.000 0.076 0.000 1.342 88 I HN 0.505 nan 8.210 nan 0.000 0.457 89 M N 7.563 127.081 119.600 -0.136 0.000 2.456 89 M HA 0.568 5.043 4.480 -0.008 0.000 0.324 89 M C -1.283 175.016 176.300 -0.001 0.000 1.124 89 M CA -0.532 54.676 55.300 -0.153 0.000 0.959 89 M CB 1.827 34.273 32.600 -0.256 0.000 1.692 89 M HN 0.550 nan 8.290 nan 0.000 0.444 90 F N 0.612 120.523 119.950 -0.066 0.000 2.706 90 F HA 0.785 5.307 4.527 -0.007 0.000 0.328 90 F C -1.452 174.345 175.800 -0.006 0.000 1.123 90 F CA -1.177 56.814 58.000 -0.014 0.000 0.978 90 F CB 0.844 39.887 39.000 0.072 0.000 1.404 90 F HN 0.416 nan 8.300 nan 0.000 0.497 91 D N 0.728 121.233 120.400 0.175 0.000 2.481 91 D HA 0.301 4.936 4.640 -0.008 0.000 0.246 91 D C 0.571 176.970 176.300 0.164 0.000 1.109 91 D CA -0.619 53.406 54.000 0.041 0.000 0.845 91 D CB 2.006 42.843 40.800 0.061 0.000 1.160 91 D HN 0.676 nan 8.370 nan 0.000 0.534 92 V N 2.027 121.961 119.914 0.033 0.000 3.444 92 V HA 0.009 4.124 4.120 -0.008 0.000 0.271 92 V C 1.376 177.510 176.094 0.067 0.000 1.188 92 V CA 1.682 64.041 62.300 0.098 0.000 1.168 92 V CB -1.244 30.566 31.823 -0.022 0.000 0.810 92 V HN 0.679 nan 8.190 nan 0.000 0.500 93 T N -3.728 110.862 114.554 0.059 0.000 3.069 93 T HA 0.229 4.575 4.350 -0.008 0.000 0.252 93 T C 0.843 175.578 174.700 0.060 0.000 1.053 93 T CA 0.629 62.758 62.100 0.049 0.000 0.964 93 T CB 0.121 69.010 68.868 0.036 0.000 1.005 93 T HN 0.489 nan 8.240 nan 0.000 0.532 94 S N 0.431 116.185 115.700 0.090 0.000 2.664 94 S HA 0.426 4.891 4.470 -0.008 0.000 0.262 94 S C 0.930 175.597 174.600 0.111 0.000 1.229 94 S CA -0.897 57.355 58.200 0.087 0.000 1.151 94 S CB 0.650 63.900 63.200 0.082 0.000 1.054 94 S HN 0.371 nan 8.310 nan 0.000 0.483 95 R N 2.312 122.858 120.500 0.077 0.000 2.127 95 R HA -0.065 4.270 4.340 -0.008 0.000 0.238 95 R C 2.059 178.405 176.300 0.076 0.000 1.134 95 R CA 1.419 57.561 56.100 0.070 0.000 0.975 95 R CB -0.479 29.843 30.300 0.036 0.000 0.865 95 R HN 0.540 nan 8.270 nan 0.000 0.447 96 V N 1.525 121.473 119.914 0.057 0.000 2.594 96 V HA -0.239 3.876 4.120 -0.008 0.000 0.253 96 V C 2.332 178.454 176.094 0.048 0.000 1.069 96 V CA 2.481 64.803 62.300 0.038 0.000 1.082 96 V CB -0.429 31.410 31.823 0.028 0.000 0.680 96 V HN 0.621 nan 8.190 nan 0.000 0.469 97 T N -2.519 112.093 114.554 0.096 0.000 2.821 97 T HA -0.269 4.077 4.350 -0.008 0.000 0.267 97 T C 1.862 176.615 174.700 0.088 0.000 1.046 97 T CA 1.909 64.091 62.100 0.137 0.000 1.139 97 T CB -0.681 68.307 68.868 0.200 0.000 0.871 97 T HN 0.626 nan 8.240 nan 0.000 0.454 98 Y N 1.993 122.208 120.300 -0.142 0.000 2.314 98 Y HA 0.213 4.759 4.550 -0.008 0.000 0.293 98 Y C 2.314 178.016 175.900 -0.329 0.000 1.129 98 Y CA 0.869 58.652 58.100 -0.527 0.000 1.201 98 Y CB -0.157 37.837 38.460 -0.776 0.000 0.999 98 Y HN 0.070 nan 8.280 nan 0.000 0.541 99 K N 0.151 120.442 120.400 -0.183 0.000 2.209 99 K HA -0.177 4.138 4.320 -0.008 0.000 0.204 99 K C 1.340 177.790 176.600 -0.250 0.000 1.048 99 K CA 1.644 57.810 56.287 -0.203 0.000 0.940 99 K CB -0.285 32.174 32.500 -0.068 0.000 0.729 99 K HN 0.524 nan 8.250 nan 0.000 0.451 100 N N -0.007 118.586 118.700 -0.179 0.000 2.422 100 N HA -0.042 4.693 4.740 -0.008 0.000 0.181 100 N C 1.469 176.906 175.510 -0.123 0.000 1.080 100 N CA -0.200 52.779 53.050 -0.119 0.000 0.893 100 N CB 0.393 38.903 38.487 0.037 0.000 0.973 100 N HN -0.123 nan 8.380 nan 0.000 0.456 101 V N 2.170 121.908 119.914 -0.293 0.000 2.250 101 V HA -0.215 3.900 4.120 -0.008 0.000 0.250 101 V C -0.755 174.987 176.094 -0.586 0.000 1.060 101 V CA 2.053 64.115 62.300 -0.397 0.000 1.030 101 V CB -1.148 30.222 31.823 -0.755 0.000 0.643 101 V HN 0.252 nan 8.190 nan 0.000 0.445 102 P HA -0.151 nan 4.420 nan 0.000 0.216 102 P C 1.244 178.419 177.300 -0.208 0.000 1.150 102 P CA 1.757 64.481 63.100 -0.627 0.000 0.843 102 P CB -0.250 31.262 31.700 -0.313 0.000 0.787 103 N N -1.813 116.744 118.700 -0.238 0.000 2.104 103 N HA -0.188 4.548 4.740 -0.008 0.000 0.190 103 N C 1.613 176.960 175.510 -0.271 0.000 1.024 103 N CA 1.057 53.946 53.050 -0.269 0.000 0.853 103 N CB -0.477 37.772 38.487 -0.396 0.000 1.008 103 N HN 0.224 nan 8.380 nan 0.000 0.424 104 W N 0.718 121.965 121.300 -0.088 0.000 2.381 104 W HA -0.096 4.560 4.660 -0.007 0.000 0.301 104 W C 2.560 179.082 176.519 0.005 0.000 1.205 104 W CA 0.720 58.053 57.345 -0.020 0.000 1.285 104 W CB -0.616 28.839 29.460 -0.009 0.000 1.133 104 W HN 0.250 nan 8.180 nan 0.000 0.521 105 H N 1.099 120.240 119.070 0.119 0.000 2.290 105 H HA -0.205 4.346 4.556 -0.008 0.000 0.298 105 H C 2.370 177.747 175.328 0.081 0.000 1.087 105 H CA 2.345 58.476 56.048 0.139 0.000 1.291 105 H CB -0.250 29.664 29.762 0.252 0.000 1.369 105 H HN 0.102 nan 8.280 nan 0.000 0.492 106 R N 0.328 120.906 120.500 0.129 0.000 2.094 106 R HA -0.152 4.184 4.340 -0.008 0.000 0.239 106 R C 1.854 178.090 176.300 -0.106 0.000 1.137 106 R CA 2.146 58.257 56.100 0.018 0.000 0.943 106 R CB -0.214 30.092 30.300 0.010 0.000 0.850 106 R HN 0.306 nan 8.270 nan 0.000 0.433 107 D N 0.523 120.844 120.400 -0.132 0.000 2.158 107 D HA -0.182 4.454 4.640 -0.008 0.000 0.197 107 D C 1.775 177.820 176.300 -0.425 0.000 0.995 107 D CA 0.977 54.841 54.000 -0.226 0.000 0.846 107 D CB -0.169 40.538 40.800 -0.155 0.000 0.941 107 D HN 0.185 nan 8.370 nan 0.000 0.456 108 L N 0.224 121.260 121.223 -0.311 0.000 2.023 108 L HA -0.063 4.273 4.340 -0.008 0.000 0.205 108 L C 2.218 178.912 176.870 -0.293 0.000 1.073 108 L CA 1.209 55.835 54.840 -0.356 0.000 0.745 108 L CB -0.599 41.432 42.059 -0.047 0.000 0.900 108 L HN -0.114 nan 8.230 nan 0.000 0.435 109 V N 0.230 119.975 119.914 -0.281 0.000 2.490 109 V HA -0.255 3.860 4.120 -0.008 0.000 0.250 109 V C 2.743 178.747 176.094 -0.151 0.000 1.061 109 V CA 1.785 63.953 62.300 -0.219 0.000 1.064 109 V CB -0.895 30.773 31.823 -0.259 0.000 0.670 109 V HN 0.515 nan 8.190 nan 0.000 0.461 110 R N -0.226 120.175 120.500 -0.165 0.000 2.127 110 R HA -0.144 4.192 4.340 -0.008 0.000 0.238 110 R C 1.919 178.149 176.300 -0.118 0.000 1.134 110 R CA 1.798 57.823 56.100 -0.125 0.000 0.975 110 R CB -0.063 30.158 30.300 -0.133 0.000 0.865 110 R HN 0.434 nan 8.270 nan 0.000 0.447 111 V N -1.531 118.282 119.914 -0.169 0.000 3.379 111 V HA -0.045 4.070 4.120 -0.008 0.000 0.249 111 V C 1.344 177.399 176.094 -0.066 0.000 1.184 111 V CA 0.698 62.928 62.300 -0.117 0.000 1.106 111 V CB 1.031 32.754 31.823 -0.166 0.000 0.826 111 V HN 0.466 nan 8.190 nan 0.000 0.465 112 C N -1.218 118.035 119.300 -0.078 0.000 3.403 112 C HA 0.343 4.799 4.460 -0.008 0.000 0.317 112 C C 1.005 175.979 174.990 -0.026 0.000 1.346 112 C CA -0.549 58.450 59.018 -0.031 0.000 1.743 112 C CB 0.014 27.750 27.740 -0.007 0.000 2.308 112 C HN 0.650 nan 8.230 nan 0.000 0.675 113 E N 0.709 120.882 120.200 -0.044 0.000 2.783 113 E HA -0.268 4.078 4.350 -0.008 0.000 0.292 113 E C -0.049 176.540 176.600 -0.018 0.000 1.348 113 E CA 1.191 57.575 56.400 -0.027 0.000 1.445 113 E CB -1.488 28.206 29.700 -0.009 0.000 1.910 113 E HN 0.395 nan 8.360 nan 0.000 0.568 114 N N 2.017 120.721 118.700 0.007 0.000 2.376 114 N HA 0.186 4.922 4.740 -0.008 0.000 0.249 114 N C 0.132 175.669 175.510 0.046 0.000 1.140 114 N CA 0.197 53.266 53.050 0.030 0.000 0.870 114 N CB -0.653 37.853 38.487 0.032 0.000 1.124 114 N HN 0.399 nan 8.380 nan 0.000 0.505 115 I N -2.078 118.516 120.570 0.040 0.000 3.045 115 I HA 0.309 4.475 4.170 -0.008 0.000 0.288 115 I C -1.997 174.177 176.117 0.095 0.000 1.238 115 I CA -1.678 59.655 61.300 0.055 0.000 1.396 115 I CB -0.153 37.879 38.000 0.053 0.000 1.355 115 I HN -0.017 nan 8.210 nan 0.000 0.601 116 P HA 0.323 nan 4.420 nan 0.000 0.267 116 P C -0.818 176.629 177.300 0.245 0.000 1.205 116 P CA 0.413 63.632 63.100 0.198 0.000 0.765 116 P CB 0.425 32.176 31.700 0.085 0.000 0.828 117 I N 2.694 123.449 120.570 0.308 0.000 2.582 117 I HA 0.354 4.520 4.170 -0.008 0.000 0.292 117 I C -0.592 175.564 176.117 0.064 0.000 1.066 117 I CA -1.094 60.318 61.300 0.186 0.000 1.053 117 I CB 2.468 40.585 38.000 0.196 0.000 1.241 117 I HN -0.044 nan 8.210 nan 0.000 0.421 118 V N 5.870 125.767 119.914 -0.029 0.000 2.555 118 V HA 0.430 4.545 4.120 -0.008 0.000 0.302 118 V C -0.554 175.472 176.094 -0.113 0.000 1.038 118 V CA -0.746 61.435 62.300 -0.198 0.000 0.887 118 V CB 2.230 33.922 31.823 -0.218 0.000 0.991 118 V HN 0.414 nan 8.190 nan 0.000 0.434 119 L N 5.027 126.196 121.223 -0.091 0.000 2.282 119 L HA 0.658 4.994 4.340 -0.008 0.000 0.288 119 L C -0.563 176.292 176.870 -0.025 0.000 1.033 119 L CA 0.271 55.165 54.840 0.091 0.000 0.807 119 L CB 0.912 43.155 42.059 0.307 0.000 1.209 119 L HN 0.788 nan 8.230 nan 0.000 0.423 120 C N 3.604 122.844 119.300 -0.099 0.000 2.408 120 C HA 0.771 5.226 4.460 -0.008 0.000 0.321 120 C C 0.619 175.306 174.990 -0.505 0.000 1.245 120 C CA -0.863 57.920 59.018 -0.391 0.000 1.523 120 C CB 0.968 28.401 27.740 -0.511 0.000 2.178 120 C HN 0.986 nan 8.230 nan 0.000 0.488 121 G N 2.851 111.291 108.800 -0.600 0.000 2.504 121 G HA2 0.392 4.347 3.960 -0.008 0.000 0.326 121 G HA3 0.392 4.347 3.960 -0.008 0.000 0.326 121 G C -0.469 174.093 174.900 -0.564 0.000 1.073 121 G CA -0.028 44.438 45.100 -1.056 0.000 1.030 121 G HN 0.735 nan 8.290 nan 0.000 0.448 122 N N 1.410 119.804 118.700 -0.511 0.000 2.463 122 N HA 0.264 5.000 4.740 -0.008 0.000 0.270 122 N C 0.750 176.171 175.510 -0.149 0.000 1.205 122 N CA -0.313 52.577 53.050 -0.267 0.000 0.974 122 N CB 0.456 38.804 38.487 -0.233 0.000 1.197 122 N HN 0.534 nan 8.380 nan 0.000 0.504 123 K N -0.744 119.627 120.400 -0.049 0.000 3.338 123 K HA -0.120 4.196 4.320 -0.008 0.000 0.292 123 K C 0.656 177.258 176.600 0.002 0.000 1.268 123 K CA 0.741 57.025 56.287 -0.005 0.000 0.853 123 K CB -2.389 30.105 32.500 -0.009 0.000 1.342 123 K HN 0.423 nan 8.250 nan 0.000 0.501 124 V N -1.330 118.586 119.914 0.005 0.000 3.444 124 V HA -0.157 3.959 4.120 -0.008 0.000 0.271 124 V C 1.962 178.112 176.094 0.094 0.000 1.188 124 V CA 1.761 64.062 62.300 0.001 0.000 1.168 124 V CB -0.388 31.414 31.823 -0.035 0.000 0.810 124 V HN 0.379 nan 8.190 nan 0.000 0.500 125 D N 0.921 121.363 120.400 0.070 0.000 2.224 125 D HA -0.079 4.556 4.640 -0.008 0.000 0.205 125 D C 0.938 177.274 176.300 0.059 0.000 0.965 125 D CA 0.339 54.372 54.000 0.054 0.000 0.852 125 D CB -0.048 40.781 40.800 0.049 0.000 0.947 125 D HN 0.533 nan 8.370 nan 0.000 0.494 126 I N 1.685 122.290 120.570 0.059 0.000 2.533 126 I HA -0.054 4.112 4.170 -0.008 0.000 0.284 126 I C 1.885 178.044 176.117 0.071 0.000 1.109 126 I CA -0.248 61.083 61.300 0.052 0.000 1.412 126 I CB 1.173 39.197 38.000 0.040 0.000 1.396 126 I HN -0.135 nan 8.210 nan 0.000 0.543 127 K N 4.033 124.466 120.400 0.054 0.000 2.000 127 K HA -0.243 4.072 4.320 -0.008 0.000 0.218 127 K C 0.680 177.323 176.600 0.071 0.000 1.053 127 K CA 1.777 58.097 56.287 0.055 0.000 0.946 127 K CB -0.002 32.516 32.500 0.031 0.000 0.723 127 K HN 0.592 nan 8.250 nan 0.000 0.446 128 D N 0.842 121.275 120.400 0.054 0.000 2.508 128 D HA 0.007 4.643 4.640 -0.008 0.000 0.224 128 D C -0.699 175.634 176.300 0.056 0.000 1.171 128 D CA 0.041 54.072 54.000 0.052 0.000 1.006 128 D CB -0.029 40.792 40.800 0.036 0.000 1.073 128 D HN 0.115 nan 8.370 nan 0.000 0.513 129 R N 2.315 122.862 120.500 0.079 0.000 2.490 129 R HA 0.142 4.478 4.340 -0.008 0.000 0.280 129 R C 0.680 177.001 176.300 0.035 0.000 1.077 129 R CA -0.297 55.836 56.100 0.054 0.000 1.065 129 R CB 0.717 31.054 30.300 0.062 0.000 1.003 129 R HN 0.080 nan 8.270 nan 0.000 0.470 130 K N 2.552 122.963 120.400 0.019 0.000 2.306 130 K HA 0.131 4.446 4.320 -0.008 0.000 0.200 130 K C 0.049 176.641 176.600 -0.013 0.000 1.083 130 K CA 0.511 56.806 56.287 0.012 0.000 0.959 130 K CB 0.541 33.054 32.500 0.022 0.000 0.994 130 K HN 0.367 nan 8.250 nan 0.000 0.492 131 V N 4.235 124.139 119.914 -0.016 0.000 2.258 131 V HA 0.174 4.289 4.120 -0.008 0.000 0.258 131 V C 0.181 176.215 176.094 -0.101 0.000 1.121 131 V CA -0.448 61.807 62.300 -0.075 0.000 0.942 131 V CB 0.210 32.013 31.823 -0.033 0.000 1.170 131 V HN 0.080 nan 8.190 nan 0.000 0.487 132 K N 2.180 122.518 120.400 -0.105 0.000 2.102 132 K HA 0.574 4.890 4.320 -0.008 0.000 0.244 132 K C 1.596 178.124 176.600 -0.120 0.000 1.021 132 K CA 0.067 56.301 56.287 -0.088 0.000 0.913 132 K CB 1.027 33.515 32.500 -0.020 0.000 1.062 132 K HN 0.472 nan 8.250 nan 0.000 0.485 133 A N 2.029 124.805 122.820 -0.074 0.000 1.915 133 A HA -0.292 4.023 4.320 -0.008 0.000 0.220 133 A C 1.898 179.420 177.584 -0.103 0.000 1.198 133 A CA 2.466 54.457 52.037 -0.076 0.000 0.647 133 A CB -0.766 18.234 19.000 0.000 0.000 0.825 133 A HN 0.872 nan 8.150 nan 0.000 0.456 134 K N -0.615 119.741 120.400 -0.075 0.000 2.362 134 K HA 0.001 4.316 4.320 -0.008 0.000 0.200 134 K C 1.367 177.906 176.600 -0.102 0.000 1.046 134 K CA 1.633 57.877 56.287 -0.072 0.000 0.952 134 K CB -0.196 32.277 32.500 -0.046 0.000 0.753 134 K HN 0.350 nan 8.250 nan 0.000 0.466 135 S N 0.917 116.521 115.700 -0.160 0.000 2.503 135 S HA 0.222 4.687 4.470 -0.008 0.000 0.217 135 S C 0.680 175.073 174.600 -0.345 0.000 0.999 135 S CA -0.231 57.839 58.200 -0.218 0.000 0.914 135 S CB -0.002 63.047 63.200 -0.252 0.000 0.782 135 S HN 0.206 nan 8.310 nan 0.000 0.520 136 I N 2.584 122.935 120.570 -0.365 0.000 2.294 136 I HA 0.164 4.329 4.170 -0.008 0.000 0.295 136 I C 0.285 176.369 176.117 -0.056 0.000 1.098 136 I CA -0.070 60.985 61.300 -0.409 0.000 1.277 136 I CB 0.711 38.358 38.000 -0.590 0.000 1.434 136 I HN -0.004 nan 8.210 nan 0.000 0.498 137 V N 5.372 125.362 119.914 0.127 0.000 3.497 137 V HA -0.054 4.061 4.120 -0.008 0.000 0.272 137 V C 1.397 177.541 176.094 0.084 0.000 1.474 137 V CA 0.029 62.374 62.300 0.075 0.000 1.025 137 V CB -0.002 31.829 31.823 0.013 0.000 0.820 137 V HN 0.661 nan 8.190 nan 0.000 0.437 138 F N 2.605 122.620 119.950 0.108 0.000 2.202 138 F HA -0.240 4.282 4.527 -0.008 0.000 0.301 138 F C 2.623 178.392 175.800 -0.050 0.000 1.082 138 F CA 2.417 60.397 58.000 -0.032 0.000 1.313 138 F CB -0.090 38.831 39.000 -0.132 0.000 1.024 138 F HN 0.505 nan 8.300 nan 0.000 0.495 139 H N -0.404 118.638 119.070 -0.046 0.000 2.395 139 H HA -0.021 4.531 4.556 -0.007 0.000 0.299 139 H C 2.221 177.429 175.328 -0.200 0.000 1.070 139 H CA 1.335 57.312 56.048 -0.117 0.000 1.356 139 H CB -1.163 28.586 29.762 -0.022 0.000 1.401 139 H HN 0.224 nan 8.280 nan 0.000 0.524 140 R N 0.863 120.836 120.500 -0.879 0.000 2.174 140 R HA -0.166 4.169 4.340 -0.008 0.000 0.253 140 R C 1.913 178.000 176.300 -0.355 0.000 1.165 140 R CA 2.308 58.035 56.100 -0.622 0.000 0.984 140 R CB -0.009 29.987 30.300 -0.506 0.000 0.873 140 R HN 0.332 nan 8.270 nan 0.000 0.456 141 K N -0.320 119.855 120.400 -0.374 0.000 2.361 141 K HA 0.047 4.362 4.320 -0.008 0.000 0.196 141 K C 0.459 176.909 176.600 -0.250 0.000 1.039 141 K CA 0.869 56.971 56.287 -0.308 0.000 1.001 141 K CB 0.535 32.814 32.500 -0.367 0.000 0.795 141 K HN -0.021 nan 8.250 nan 0.000 0.495 142 K N 0.689 120.939 120.400 -0.250 0.000 3.350 142 K HA 0.137 4.452 4.320 -0.008 0.000 0.181 142 K C -0.837 175.752 176.600 -0.018 0.000 1.064 142 K CA -0.258 55.944 56.287 -0.142 0.000 0.839 142 K CB 0.525 32.897 32.500 -0.214 0.000 0.819 142 K HN -0.001 nan 8.250 nan 0.000 0.523 143 N N 1.366 120.069 118.700 0.005 0.000 2.721 143 N HA -0.203 4.532 4.740 -0.008 0.000 0.249 143 N C -1.340 174.250 175.510 0.133 0.000 1.072 143 N CA 0.694 53.809 53.050 0.108 0.000 0.710 143 N CB -1.055 37.520 38.487 0.146 0.000 0.993 143 N HN 0.388 nan 8.380 nan 0.000 0.547 144 L N 0.298 121.533 121.223 0.021 0.000 2.287 144 L HA 0.421 4.756 4.340 -0.008 0.000 0.287 144 L C 0.614 177.391 176.870 -0.155 0.000 1.022 144 L CA -0.863 53.959 54.840 -0.029 0.000 0.814 144 L CB 1.546 43.646 42.059 0.069 0.000 1.217 144 L HN 0.216 nan 8.230 nan 0.000 0.420 145 Q N 2.618 122.047 119.800 -0.619 0.000 2.230 145 Q HA 0.318 4.653 4.340 -0.008 0.000 0.248 145 Q C -1.604 174.031 176.000 -0.608 0.000 0.915 145 Q CA -0.140 55.171 55.803 -0.820 0.000 0.900 145 Q CB 1.332 28.915 28.738 -1.925 0.000 1.229 145 Q HN 0.437 nan 8.270 nan 0.000 0.439 146 Y N 3.091 122.910 120.300 -0.802 0.000 2.446 146 Y HA 0.581 5.127 4.550 -0.007 0.000 0.345 146 Y C -1.926 173.452 175.900 -0.871 0.000 0.984 146 Y CA -0.871 56.770 58.100 -0.766 0.000 1.058 146 Y CB 1.226 39.072 38.460 -1.023 0.000 1.220 146 Y HN 0.705 nan 8.280 nan 0.000 0.455 147 Y N 3.026 122.516 120.300 -1.349 0.000 2.457 147 Y HA 0.293 4.839 4.550 -0.007 0.000 0.343 147 Y C -0.548 174.567 175.900 -1.308 0.000 0.994 147 Y CA -1.365 56.104 58.100 -1.053 0.000 1.031 147 Y CB 1.428 39.519 38.460 -0.616 0.000 1.246 147 Y HN 0.570 nan 8.280 nan 0.000 0.449 148 D N 3.752 123.828 120.400 -0.540 0.000 2.382 148 D HA 0.412 5.048 4.640 -0.008 0.000 0.245 148 D C -0.177 176.023 176.300 -0.167 0.000 1.120 148 D CA 0.460 54.320 54.000 -0.233 0.000 0.890 148 D CB 0.853 41.694 40.800 0.068 0.000 1.201 148 D HN 0.580 nan 8.370 nan 0.000 0.433 149 I N -2.330 118.164 120.570 -0.127 0.000 3.095 149 I HA 0.549 4.714 4.170 -0.008 0.000 0.310 149 I C -0.775 175.425 176.117 0.139 0.000 1.196 149 I CA -0.908 60.375 61.300 -0.028 0.000 0.985 149 I CB 2.458 40.357 38.000 -0.168 0.000 1.250 149 I HN 0.142 nan 8.210 nan 0.000 0.446 150 S N 2.457 118.324 115.700 0.279 0.000 2.652 150 S HA 0.656 5.121 4.470 -0.008 0.000 0.252 150 S C 0.653 175.415 174.600 0.271 0.000 1.219 150 S CA 0.051 58.393 58.200 0.236 0.000 1.151 150 S CB 1.242 64.583 63.200 0.236 0.000 1.080 150 S HN 1.030 nan 8.310 nan 0.000 0.481 151 A N 5.309 128.294 122.820 0.276 0.000 1.917 151 A HA -0.095 4.220 4.320 -0.008 0.000 0.219 151 A C 2.114 179.820 177.584 0.204 0.000 1.182 151 A CA 1.372 53.622 52.037 0.355 0.000 0.633 151 A CB -0.401 18.811 19.000 0.354 0.000 0.819 151 A HN 0.714 nan 8.150 nan 0.000 0.448 152 K N 0.248 120.734 120.400 0.144 0.000 2.362 152 K HA -0.053 4.262 4.320 -0.008 0.000 0.200 152 K C 1.764 178.414 176.600 0.083 0.000 1.046 152 K CA 1.392 57.734 56.287 0.092 0.000 0.952 152 K CB -0.226 32.316 32.500 0.071 0.000 0.753 152 K HN 0.698 nan 8.250 nan 0.000 0.466 153 S N -0.454 115.319 115.700 0.121 0.000 2.559 153 S HA 0.103 4.569 4.470 -0.008 0.000 0.226 153 S C 0.336 175.023 174.600 0.145 0.000 1.000 153 S CA -0.356 57.913 58.200 0.116 0.000 0.948 153 S CB 0.157 63.429 63.200 0.121 0.000 0.870 153 S HN 0.132 nan 8.310 nan 0.000 0.497 154 N N 0.019 118.817 118.700 0.164 0.000 2.863 154 N HA -0.202 4.533 4.740 -0.008 0.000 0.245 154 N C -0.446 175.233 175.510 0.282 0.000 1.001 154 N CA 1.065 54.217 53.050 0.170 0.000 0.901 154 N CB -2.028 36.483 38.487 0.040 0.000 1.124 154 N HN 0.729 nan 8.380 nan 0.000 0.582 155 Y N 2.447 122.847 120.300 0.167 0.000 2.569 155 Y HA 0.156 4.702 4.550 -0.008 0.000 0.332 155 Y C 1.073 177.072 175.900 0.165 0.000 1.120 155 Y CA 0.141 58.328 58.100 0.145 0.000 1.416 155 Y CB 0.050 38.577 38.460 0.111 0.000 1.210 155 Y HN 0.150 nan 8.280 nan 0.000 0.528 156 N N 3.965 122.387 118.700 -0.463 0.000 2.741 156 N HA -0.334 4.401 4.740 -0.008 0.000 0.251 156 N C 0.673 176.128 175.510 -0.092 0.000 1.112 156 N CA 1.298 54.074 53.050 -0.456 0.000 0.750 156 N CB -1.884 36.133 38.487 -0.783 0.000 1.119 156 N HN 0.822 nan 8.380 nan 0.000 0.561 157 F N 2.073 122.044 119.950 0.035 0.000 2.091 157 F HA -0.246 4.277 4.527 -0.008 0.000 0.299 157 F C 2.375 178.379 175.800 0.341 0.000 1.103 157 F CA 2.329 60.468 58.000 0.232 0.000 1.228 157 F CB 0.080 39.169 39.000 0.148 0.000 0.984 157 F HN 0.240 nan 8.300 nan 0.000 0.477 158 E N 0.279 120.667 120.200 0.313 0.000 2.347 158 E HA -0.160 4.186 4.350 -0.008 0.000 0.196 158 E C 1.720 178.365 176.600 0.076 0.000 1.008 158 E CA 0.636 57.249 56.400 0.354 0.000 0.852 158 E CB -0.424 29.593 29.700 0.527 0.000 0.783 158 E HN 0.295 nan 8.360 nan 0.000 0.505 159 K N 0.992 121.248 120.400 -0.241 0.000 2.009 159 K HA -0.037 4.279 4.320 -0.008 0.000 0.210 159 K C -0.463 175.743 176.600 -0.656 0.000 1.049 159 K CA 1.322 57.208 56.287 -0.669 0.000 0.929 159 K CB -1.576 30.122 32.500 -1.338 0.000 0.714 159 K HN 0.241 nan 8.250 nan 0.000 0.440 160 P HA -0.105 nan 4.420 nan 0.000 0.215 160 P C 1.357 178.408 177.300 -0.415 0.000 1.153 160 P CA 1.238 64.088 63.100 -0.417 0.000 0.853 160 P CB -0.135 31.185 31.700 -0.634 0.000 0.788 161 F N -1.146 118.599 119.950 -0.341 0.000 2.134 161 F HA -0.113 4.410 4.527 -0.006 0.000 0.299 161 F C 2.267 177.963 175.800 -0.174 0.000 1.097 161 F CA 0.888 58.591 58.000 -0.495 0.000 1.264 161 F CB -1.547 36.940 39.000 -0.855 0.000 1.001 161 F HN -0.159 nan 8.300 nan 0.000 0.479 162 L N -0.911 120.283 121.223 -0.049 0.000 2.046 162 L HA -0.183 4.152 4.340 -0.008 0.000 0.208 162 L C 2.130 178.933 176.870 -0.112 0.000 1.077 162 L CA 1.614 56.228 54.840 -0.377 0.000 0.747 162 L CB -1.001 40.641 42.059 -0.695 0.000 0.896 162 L HN 0.321 nan 8.230 nan 0.000 0.432 163 W N -0.172 121.033 121.300 -0.159 0.000 2.355 163 W HA -0.206 4.450 4.660 -0.008 0.000 0.309 163 W C 2.230 178.716 176.519 -0.056 0.000 1.206 163 W CA 1.964 59.276 57.345 -0.055 0.000 1.284 163 W CB -0.164 29.337 29.460 0.067 0.000 1.145 163 W HN 0.111 nan 8.180 nan 0.000 0.502 164 L N 0.326 121.637 121.223 0.147 0.000 2.083 164 L HA -0.186 4.149 4.340 -0.008 0.000 0.209 164 L C 2.718 179.560 176.870 -0.046 0.000 1.083 164 L CA 1.302 56.146 54.840 0.005 0.000 0.752 164 L CB -1.342 40.717 42.059 0.001 0.000 0.899 164 L HN 0.092 nan 8.230 nan 0.000 0.433 165 A N 0.329 123.219 122.820 0.116 0.000 1.877 165 A HA -0.223 4.092 4.320 -0.008 0.000 0.216 165 A C 2.378 179.919 177.584 -0.071 0.000 1.186 165 A CA 1.633 53.747 52.037 0.129 0.000 0.620 165 A CB -0.503 18.670 19.000 0.288 0.000 0.822 165 A HN 0.313 nan 8.150 nan 0.000 0.443 166 R N -0.528 119.877 120.500 -0.159 0.000 2.120 166 R HA -0.086 4.250 4.340 -0.008 0.000 0.234 166 R C 2.041 178.163 176.300 -0.297 0.000 1.123 166 R CA 1.363 57.333 56.100 -0.216 0.000 0.975 166 R CB -0.131 30.017 30.300 -0.255 0.000 0.866 166 R HN 0.351 nan 8.270 nan 0.000 0.446 167 K N 0.545 120.677 120.400 -0.447 0.000 2.076 167 K HA -0.028 4.288 4.320 -0.008 0.000 0.204 167 K C 2.137 178.569 176.600 -0.279 0.000 1.051 167 K CA 0.970 56.979 56.287 -0.464 0.000 0.949 167 K CB -0.137 31.924 32.500 -0.732 0.000 0.726 167 K HN 0.195 nan 8.250 nan 0.000 0.443 168 L N 0.835 121.889 121.223 -0.280 0.000 2.072 168 L HA -0.114 4.222 4.340 -0.008 0.000 0.205 168 L C 2.174 178.979 176.870 -0.108 0.000 1.079 168 L CA 0.662 55.337 54.840 -0.276 0.000 0.752 168 L CB -0.313 41.319 42.059 -0.713 0.000 0.906 168 L HN 0.043 nan 8.230 nan 0.000 0.436 169 I N -0.074 120.455 120.570 -0.068 0.000 2.617 169 I HA 0.002 4.167 4.170 -0.008 0.000 0.256 169 I C 1.549 177.659 176.117 -0.012 0.000 1.167 169 I CA 1.051 62.363 61.300 0.021 0.000 1.469 169 I CB -1.639 36.390 38.000 0.049 0.000 1.098 169 I HN 0.431 nan 8.210 nan 0.000 0.436 170 G N 2.220 110.983 108.800 -0.061 0.000 2.248 170 G HA2 -0.222 3.734 3.960 -0.008 0.000 0.263 170 G HA3 -0.222 3.734 3.960 -0.008 0.000 0.263 170 G C -0.181 174.690 174.900 -0.048 0.000 1.082 170 G CA 0.385 45.449 45.100 -0.061 0.000 0.863 170 G HN 0.416 nan 8.290 nan 0.000 0.495 171 D N -0.503 119.862 120.400 -0.058 0.000 2.402 171 D HA 0.497 5.133 4.640 -0.008 0.000 0.252 171 D C -1.162 175.101 176.300 -0.061 0.000 1.294 171 D CA -2.007 51.968 54.000 -0.041 0.000 0.948 171 D CB 1.624 42.416 40.800 -0.013 0.000 1.202 171 D HN 0.024 nan 8.370 nan 0.000 0.561 172 P HA 0.009 nan 4.420 nan 0.000 0.222 172 P C 0.512 177.785 177.300 -0.044 0.000 1.147 172 P CA 0.623 63.686 63.100 -0.063 0.000 0.790 172 P CB 0.358 32.033 31.700 -0.042 0.000 0.780 173 N N -0.759 117.924 118.700 -0.028 0.000 2.270 173 N HA 0.064 4.799 4.740 -0.008 0.000 0.198 173 N C 0.508 176.011 175.510 -0.012 0.000 1.117 173 N CA -0.175 52.866 53.050 -0.015 0.000 0.845 173 N CB 0.122 38.608 38.487 -0.002 0.000 0.980 173 N HN 0.238 nan 8.380 nan 0.000 0.486 174 L N 1.720 122.929 121.223 -0.023 0.000 2.490 174 L HA 0.002 4.338 4.340 -0.008 0.000 0.274 174 L C -0.082 176.762 176.870 -0.043 0.000 1.201 174 L CA 0.589 55.423 54.840 -0.009 0.000 0.869 174 L CB 0.471 42.526 42.059 -0.007 0.000 1.123 174 L HN -0.034 nan 8.230 nan 0.000 0.484 175 E N 4.103 124.311 120.200 0.013 0.000 2.343 175 E HA 0.357 4.702 4.350 -0.008 0.000 0.270 175 E C -1.333 175.372 176.600 0.175 0.000 0.895 175 E CA -0.657 55.743 56.400 0.001 0.000 0.767 175 E CB 1.823 31.551 29.700 0.046 0.000 1.248 175 E HN 0.288 nan 8.360 nan 0.000 0.440 176 F N 1.451 121.465 119.950 0.105 0.000 2.420 176 F HA 0.037 4.561 4.527 -0.006 0.000 0.352 176 F C 1.733 177.613 175.800 0.134 0.000 1.108 176 F CA -1.087 57.004 58.000 0.151 0.000 1.162 176 F CB 0.698 39.810 39.000 0.188 0.000 1.118 176 F HN 0.258 nan 8.300 nan 0.000 0.510 177 V N 1.025 121.137 119.914 0.330 0.000 2.809 177 V HA 0.365 4.481 4.120 -0.008 0.000 0.256 177 V C 0.700 176.896 176.094 0.170 0.000 1.080 177 V CA 1.074 63.495 62.300 0.202 0.000 1.102 177 V CB -0.955 30.958 31.823 0.150 0.000 0.705 177 V HN 0.721 nan 8.190 nan 0.000 0.475 178 A N -0.282 122.659 122.820 0.201 0.000 2.589 178 A HA 0.723 5.039 4.320 -0.008 0.000 0.296 178 A C -0.629 177.052 177.584 0.162 0.000 1.062 178 A CA -0.786 51.337 52.037 0.144 0.000 0.686 178 A CB 1.230 20.273 19.000 0.072 0.000 1.282 178 A HN 0.099 nan 8.150 nan 0.000 0.404 179 M N 1.824 121.503 119.600 0.131 0.000 2.243 179 M HA 0.272 4.747 4.480 -0.008 0.000 0.341 179 M C -2.005 174.298 176.300 0.005 0.000 1.130 179 M CA -1.459 53.914 55.300 0.122 0.000 1.162 179 M CB -0.424 32.238 32.600 0.103 0.000 1.497 179 M HN 0.463 nan 8.290 nan 0.000 0.456 180 P HA 0.244 nan 4.420 nan 0.000 0.274 180 P C -1.014 176.095 177.300 -0.317 0.000 1.237 180 P CA -0.524 62.397 63.100 -0.299 0.000 0.793 180 P CB 0.313 31.634 31.700 -0.632 0.000 0.977 181 A N 2.507 125.123 122.820 -0.340 0.000 2.484 181 A HA 0.323 4.639 4.320 -0.008 0.000 0.268 181 A C -0.106 177.247 177.584 -0.386 0.000 1.114 181 A CA 0.165 52.031 52.037 -0.285 0.000 0.780 181 A CB -1.055 17.812 19.000 -0.221 0.000 1.061 181 A HN 0.467 nan 8.150 nan 0.000 0.505 182 L N 1.956 122.988 121.223 -0.318 0.000 2.333 182 L HA 0.665 5.000 4.340 -0.008 0.000 0.269 182 L C 0.821 177.549 176.870 -0.235 0.000 1.010 182 L CA -0.986 53.636 54.840 -0.362 0.000 0.818 182 L CB 1.800 43.602 42.059 -0.428 0.000 1.306 182 L HN 0.749 nan 8.230 nan 0.000 0.430 183 A N 2.240 124.931 122.820 -0.216 0.000 2.540 183 A HA 0.334 4.650 4.320 -0.008 0.000 0.239 183 A C -2.294 175.224 177.584 -0.110 0.000 1.061 183 A CA -0.681 51.275 52.037 -0.135 0.000 0.758 183 A CB -0.830 18.105 19.000 -0.108 0.000 0.991 183 A HN 0.388 nan 8.150 nan 0.000 0.502 184 P HA 0.204 nan 4.420 nan 0.000 0.266 184 P C -2.426 174.854 177.300 -0.033 0.000 1.195 184 P CA -0.724 62.346 63.100 -0.050 0.000 0.768 184 P CB -0.299 31.379 31.700 -0.037 0.000 0.838 185 P HA 0.012 nan 4.420 nan 0.000 0.266 185 P C 0.371 177.675 177.300 0.006 0.000 1.195 185 P CA 0.479 63.582 63.100 0.005 0.000 0.768 185 P CB 0.448 32.161 31.700 0.022 0.000 0.838 186 E N 0.607 120.816 120.200 0.014 0.000 2.415 186 E HA 0.086 4.431 4.350 -0.008 0.000 0.197 186 E C 0.599 177.210 176.600 0.018 0.000 1.007 186 E CA 0.188 56.596 56.400 0.013 0.000 0.890 186 E CB 0.316 30.025 29.700 0.016 0.000 0.891 186 E HN 0.351 nan 8.360 nan 0.000 0.496 187 V N -2.451 117.478 119.914 0.025 0.000 3.141 187 V HA 0.534 4.650 4.120 -0.008 0.000 0.312 187 V C -0.333 175.776 176.094 0.024 0.000 1.157 187 V CA -1.154 61.160 62.300 0.024 0.000 1.041 187 V CB 2.079 33.919 31.823 0.028 0.000 1.071 187 V HN -0.238 nan 8.190 nan 0.000 0.441 188 V N 2.665 122.588 119.914 0.015 0.000 2.427 188 V HA 0.475 4.591 4.120 -0.008 0.000 0.286 188 V C 0.162 176.254 176.094 -0.003 0.000 1.034 188 V CA -0.297 62.009 62.300 0.010 0.000 0.893 188 V CB 1.370 33.194 31.823 0.002 0.000 0.982 188 V HN 0.957 nan 8.190 nan 0.000 0.452 189 M N 4.460 124.053 119.600 -0.011 0.000 2.108 189 M HA 0.297 4.773 4.480 -0.008 0.000 0.347 189 M C -0.137 176.108 176.300 -0.093 0.000 1.326 189 M CA -0.559 54.694 55.300 -0.078 0.000 1.126 189 M CB 0.052 32.569 32.600 -0.138 0.000 1.606 189 M HN 0.698 nan 8.290 nan 0.000 0.462 190 D N 7.084 127.427 120.400 -0.095 0.000 2.451 190 D HA 0.059 4.695 4.640 -0.008 0.000 0.254 190 D C -1.794 174.440 176.300 -0.110 0.000 1.204 190 D CA -1.139 52.809 54.000 -0.087 0.000 0.896 190 D CB 1.053 41.800 40.800 -0.088 0.000 1.136 190 D HN 0.413 nan 8.370 nan 0.000 0.499 191 P HA -0.150 nan 4.420 nan 0.000 0.218 191 P C 0.714 177.977 177.300 -0.061 0.000 1.146 191 P CA 1.385 64.457 63.100 -0.047 0.000 0.813 191 P CB 0.182 31.872 31.700 -0.017 0.000 0.778 192 A N -0.923 121.849 122.820 -0.081 0.000 1.898 192 A HA -0.076 4.240 4.320 -0.008 0.000 0.214 192 A C 2.172 179.662 177.584 -0.156 0.000 1.183 192 A CA 0.985 52.966 52.037 -0.094 0.000 0.622 192 A CB -1.395 17.554 19.000 -0.085 0.000 0.824 192 A HN 0.092 nan 8.150 nan 0.000 0.444 193 L N -0.590 120.500 121.223 -0.220 0.000 2.046 193 L HA -0.203 4.132 4.340 -0.008 0.000 0.208 193 L C 3.120 179.768 176.870 -0.370 0.000 1.077 193 L CA 1.108 55.696 54.840 -0.419 0.000 0.747 193 L CB -0.605 41.221 42.059 -0.389 0.000 0.896 193 L HN 0.452 nan 8.230 nan 0.000 0.432 194 A N 0.105 122.799 122.820 -0.209 0.000 1.908 194 A HA -0.211 4.105 4.320 -0.008 0.000 0.218 194 A C 2.525 180.147 177.584 0.063 0.000 1.181 194 A CA 1.888 53.871 52.037 -0.090 0.000 0.627 194 A CB -0.685 18.226 19.000 -0.147 0.000 0.818 194 A HN 0.424 nan 8.150 nan 0.000 0.445 195 A N -1.185 121.639 122.820 0.007 0.000 1.902 195 A HA -0.171 4.145 4.320 -0.008 0.000 0.217 195 A C 2.170 179.791 177.584 0.062 0.000 1.181 195 A CA 2.109 54.173 52.037 0.044 0.000 0.623 195 A CB -0.489 18.514 19.000 0.004 0.000 0.818 195 A HN 0.527 nan 8.150 nan 0.000 0.443 196 Q N -1.396 118.389 119.800 -0.026 0.000 2.083 196 Q HA -0.127 4.208 4.340 -0.008 0.000 0.198 196 Q C 1.722 177.792 176.000 0.118 0.000 0.969 196 Q CA 1.753 57.557 55.803 0.002 0.000 0.838 196 Q CB -0.520 28.139 28.738 -0.133 0.000 0.900 196 Q HN 0.672 nan 8.270 nan 0.000 0.436 197 Y N 0.769 121.121 120.300 0.087 0.000 2.224 197 Y HA -0.099 4.446 4.550 -0.008 0.000 0.289 197 Y C 2.050 178.027 175.900 0.127 0.000 1.146 197 Y CA 1.325 59.484 58.100 0.098 0.000 1.182 197 Y CB -0.329 38.188 38.460 0.095 0.000 0.983 197 Y HN 0.300 nan 8.280 nan 0.000 0.524 198 E N -1.331 119.053 120.200 0.306 0.000 2.072 198 E HA -0.233 4.112 4.350 -0.008 0.000 0.191 198 E C 1.937 178.659 176.600 0.202 0.000 0.985 198 E CA 1.282 57.828 56.400 0.243 0.000 0.801 198 E CB -0.222 29.616 29.700 0.229 0.000 0.750 198 E HN 0.531 nan 8.360 nan 0.000 0.452 199 H N 0.833 119.970 119.070 0.111 0.000 2.395 199 H HA -0.082 4.470 4.556 -0.008 0.000 0.299 199 H C 1.407 176.784 175.328 0.083 0.000 1.070 199 H CA 1.612 57.708 56.048 0.080 0.000 1.356 199 H CB 0.084 29.879 29.762 0.054 0.000 1.401 199 H HN 0.046 nan 8.280 nan 0.000 0.524 200 D N 0.197 120.627 120.400 0.050 0.000 2.149 200 D HA -0.142 4.493 4.640 -0.008 0.000 0.198 200 D C 2.279 178.562 176.300 -0.027 0.000 0.990 200 D CA 1.101 55.102 54.000 0.001 0.000 0.839 200 D CB -0.181 40.704 40.800 0.143 0.000 0.948 200 D HN 0.418 nan 8.370 nan 0.000 0.460 201 L N 0.565 121.809 121.223 0.035 0.000 2.109 201 L HA -0.107 4.228 4.340 -0.008 0.000 0.207 201 L C 2.275 179.144 176.870 -0.003 0.000 1.086 201 L CA 0.990 55.852 54.840 0.038 0.000 0.760 201 L CB -0.226 41.892 42.059 0.097 0.000 0.910 201 L HN -0.004 nan 8.230 nan 0.000 0.437 202 E N -0.445 119.736 120.200 -0.033 0.000 2.072 202 E HA -0.161 4.184 4.350 -0.008 0.000 0.190 202 E C 2.293 178.833 176.600 -0.099 0.000 0.982 202 E CA 1.069 57.442 56.400 -0.045 0.000 0.803 202 E CB -0.080 29.610 29.700 -0.017 0.000 0.755 202 E HN 0.202 nan 8.360 nan 0.000 0.453 203 V N 1.654 121.436 119.914 -0.219 0.000 2.282 203 V HA -0.325 3.790 4.120 -0.008 0.000 0.249 203 V C 2.342 178.377 176.094 -0.098 0.000 1.057 203 V CA 2.058 64.238 62.300 -0.200 0.000 1.032 203 V CB -0.744 30.899 31.823 -0.299 0.000 0.645 203 V HN 0.344 nan 8.190 nan 0.000 0.447 204 A N -0.657 122.116 122.820 -0.078 0.000 1.898 204 A HA -0.252 4.064 4.320 -0.008 0.000 0.216 204 A C 2.146 179.707 177.584 -0.037 0.000 1.181 204 A CA 1.790 53.799 52.037 -0.048 0.000 0.620 204 A CB -0.555 18.424 19.000 -0.036 0.000 0.819 204 A HN 0.519 nan 8.150 nan 0.000 0.442 205 Q N 0.679 120.464 119.800 -0.025 0.000 2.368 205 Q HA -0.100 4.235 4.340 -0.008 0.000 0.210 205 Q C 1.084 177.065 176.000 -0.031 0.000 0.982 205 Q CA 1.670 57.462 55.803 -0.019 0.000 0.884 205 Q CB -0.711 28.028 28.738 0.001 0.000 0.933 205 Q HN 0.619 nan 8.270 nan 0.000 0.460 206 T N -1.809 112.725 114.554 -0.033 0.000 3.315 206 T HA 0.508 4.854 4.350 -0.008 0.000 0.275 206 T C -0.347 174.334 174.700 -0.032 0.000 1.598 206 T CA -0.313 61.770 62.100 -0.029 0.000 1.368 206 T CB 0.237 69.091 68.868 -0.022 0.000 1.079 206 T HN 0.031 nan 8.240 nan 0.000 0.703 207 T N 0.000 114.531 114.554 -0.038 0.000 3.816 207 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 207 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 207 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 207 T HN 0.000 nan 8.240 nan 0.000 0.658