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 2zdq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIAGGV SPEHEVSLLS AEGVLRHIPF PTDLAVIAQD GRWLLGEKAL DATA SEQUENCE TALEAKAAPE GEHPFPPPLS WERYDVVFPL LHGRFGEDGT VQGFLELLGK DATA SEQUENCE PYVGAGVAAS ALCMDKDLSK RVLAQAGVPV VPWVAVRKGE PPVVPFDPPF DATA SEQUENCE FVKPANTGSS VGISRVERFQ DLEAALALAF RYDEKAVVEK ALSPVRELEV DATA SEQUENCE GVLGNVFGEA SPVGEVRYEA PFYDYETKYT PGRAELLIPA PLDPGTQETV DATA SEQUENCE QELALKAYKV LGVRGMARVD FFLAEGELYL NELNTIPGFT PTSMYPRLFE DATA SEQUENCE AGGVAYPELL RRLVELALT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.236 176.300 -0.106 0.000 1.140 1 M CA 0.000 55.183 55.300 -0.195 0.000 0.988 1 M CB 0.000 32.252 32.600 -0.580 0.000 1.302 2 R N 3.709 124.181 120.500 -0.045 0.000 2.480 2 R HA 0.893 5.225 4.340 -0.014 0.000 0.306 2 R C -1.835 174.579 176.300 0.191 0.000 0.958 2 R CA -0.634 55.517 56.100 0.086 0.000 0.861 2 R CB 1.698 32.036 30.300 0.063 0.000 1.171 2 R HN 0.616 nan 8.270 nan 0.000 0.445 3 V N 5.210 125.253 119.914 0.216 0.000 2.547 3 V HA 0.443 4.555 4.120 -0.014 0.000 0.299 3 V C -0.650 175.515 176.094 0.117 0.000 1.040 3 V CA -0.956 61.462 62.300 0.198 0.000 0.913 3 V CB 1.701 33.644 31.823 0.201 0.000 0.992 3 V HN 0.608 nan 8.190 nan 0.000 0.449 4 L N 4.795 125.971 121.223 -0.078 0.000 2.305 4 L HA 0.651 4.983 4.340 -0.014 0.000 0.284 4 L C -0.873 175.947 176.870 -0.083 0.000 1.013 4 L CA -0.227 54.383 54.840 -0.384 0.000 0.819 4 L CB 1.352 42.897 42.059 -0.856 0.000 1.227 4 L HN 0.626 nan 8.230 nan 0.000 0.417 5 L N 6.467 127.633 121.223 -0.095 0.000 2.282 5 L HA 0.593 4.925 4.340 -0.014 0.000 0.288 5 L C -0.822 175.995 176.870 -0.088 0.000 1.033 5 L CA 0.049 54.837 54.840 -0.086 0.000 0.807 5 L CB 1.039 42.989 42.059 -0.181 0.000 1.209 5 L HN 0.536 nan 8.230 nan 0.000 0.423 6 I N 5.309 125.849 120.570 -0.049 0.000 2.354 6 I HA 0.738 4.899 4.170 -0.014 0.000 0.292 6 I C -0.049 175.966 176.117 -0.171 0.000 0.989 6 I CA -0.387 60.856 61.300 -0.095 0.000 1.188 6 I CB 1.487 39.481 38.000 -0.010 0.000 1.342 6 I HN 0.763 nan 8.210 nan 0.000 0.457 7 A N 4.080 126.763 122.820 -0.228 0.000 2.566 7 A HA 0.978 5.290 4.320 -0.014 0.000 0.292 7 A C 0.144 177.562 177.584 -0.276 0.000 1.112 7 A CA 0.062 51.948 52.037 -0.252 0.000 0.707 7 A CB 1.588 20.446 19.000 -0.237 0.000 1.302 7 A HN 1.028 nan 8.150 nan 0.000 0.409 8 G N -0.497 108.117 108.800 -0.309 0.000 3.050 8 G HA2 0.567 4.519 3.960 -0.014 0.000 0.234 8 G HA3 0.567 4.519 3.960 -0.014 0.000 0.234 8 G C 1.379 176.205 174.900 -0.123 0.000 1.521 8 G CA 1.025 45.913 45.100 -0.355 0.000 1.090 8 G HN 3.157 nan 8.290 nan 0.000 0.556 9 G N -2.443 106.359 108.800 0.003 0.000 2.663 9 G HA2 0.320 4.271 3.960 -0.014 0.000 0.686 9 G HA3 0.320 4.271 3.960 -0.014 0.000 0.686 9 G C 0.853 175.813 174.900 0.101 0.000 1.288 9 G CA 1.301 46.416 45.100 0.026 0.000 0.836 9 G HN 2.270 nan 8.290 nan 0.000 0.584 10 V N -1.718 118.212 119.914 0.026 0.000 3.650 10 V HA 0.494 4.606 4.120 -0.014 0.000 0.271 10 V C 1.597 177.658 176.094 -0.055 0.000 1.281 10 V CA 1.415 63.692 62.300 -0.038 0.000 1.120 10 V CB -0.407 31.363 31.823 -0.088 0.000 0.856 10 V HN 2.031 nan 8.190 nan 0.000 0.443 11 S N 0.832 116.527 115.700 -0.008 0.000 2.608 11 S HA 0.380 4.842 4.470 -0.014 0.000 0.261 11 S C -1.392 173.234 174.600 0.044 0.000 1.314 11 S CA -0.500 57.704 58.200 0.007 0.000 0.992 11 S CB 0.522 63.744 63.200 0.037 0.000 0.935 11 S HN 0.244 nan 8.310 nan 0.000 0.564 12 P HA 0.044 nan 4.420 nan 0.000 0.230 12 P C 0.270 177.608 177.300 0.063 0.000 1.158 12 P CA 0.806 63.918 63.100 0.019 0.000 0.769 12 P CB -0.047 31.608 31.700 -0.077 0.000 0.807 13 E N -1.729 118.530 120.200 0.098 0.000 2.368 13 E HA -0.063 4.279 4.350 -0.014 0.000 0.188 13 E C 1.430 178.102 176.600 0.120 0.000 1.061 13 E CA -0.166 56.313 56.400 0.132 0.000 0.933 13 E CB -0.471 29.318 29.700 0.149 0.000 1.091 13 E HN 0.448 nan 8.360 nan 0.000 0.458 14 H N 2.029 121.110 119.070 0.018 0.000 2.319 14 H HA -0.159 4.390 4.556 -0.012 0.000 0.297 14 H C 1.281 176.599 175.328 -0.018 0.000 1.097 14 H CA 1.812 57.852 56.048 -0.015 0.000 1.285 14 H CB 0.459 30.205 29.762 -0.027 0.000 1.368 14 H HN 0.274 nan 8.280 nan 0.000 0.495 15 E N -0.166 120.066 120.200 0.053 0.000 2.150 15 E HA -0.081 4.261 4.350 -0.014 0.000 0.193 15 E C 2.521 179.057 176.600 -0.107 0.000 0.985 15 E CA 0.929 57.322 56.400 -0.011 0.000 0.814 15 E CB 0.259 30.023 29.700 0.107 0.000 0.752 15 E HN 0.268 nan 8.360 nan 0.000 0.466 16 V N 0.596 120.432 119.914 -0.130 0.000 2.453 16 V HA -0.217 3.895 4.120 -0.014 0.000 0.247 16 V C 2.343 178.418 176.094 -0.032 0.000 1.048 16 V CA 1.749 63.889 62.300 -0.268 0.000 1.049 16 V CB -0.298 31.274 31.823 -0.419 0.000 0.672 16 V HN 0.245 nan 8.190 nan 0.000 0.457 17 S N -0.385 115.319 115.700 0.007 0.000 2.382 17 S HA -0.090 4.371 4.470 -0.014 0.000 0.228 17 S C 1.907 176.410 174.600 -0.162 0.000 1.027 17 S CA 1.355 59.483 58.200 -0.120 0.000 0.991 17 S CB -0.248 62.785 63.200 -0.278 0.000 0.823 17 S HN 0.527 nan 8.310 nan 0.000 0.469 18 L N 0.622 121.722 121.223 -0.205 0.000 2.156 18 L HA 0.041 4.372 4.340 -0.014 0.000 0.208 18 L C 2.307 179.121 176.870 -0.093 0.000 1.095 18 L CA 0.792 55.524 54.840 -0.180 0.000 0.770 18 L CB -0.369 41.560 42.059 -0.215 0.000 0.914 18 L HN 0.341 nan 8.230 nan 0.000 0.439 19 L N -1.203 119.981 121.223 -0.065 0.000 2.156 19 L HA -0.124 4.208 4.340 -0.014 0.000 0.208 19 L C 2.590 179.492 176.870 0.052 0.000 1.095 19 L CA 0.693 55.525 54.840 -0.013 0.000 0.770 19 L CB -0.175 41.863 42.059 -0.034 0.000 0.914 19 L HN 0.176 nan 8.230 nan 0.000 0.439 20 S N -0.202 115.547 115.700 0.083 0.000 2.406 20 S HA -0.072 4.390 4.470 -0.014 0.000 0.228 20 S C 2.128 176.762 174.600 0.057 0.000 1.020 20 S CA 1.003 59.321 58.200 0.195 0.000 0.965 20 S CB -0.044 63.363 63.200 0.345 0.000 0.798 20 S HN 0.484 nan 8.310 nan 0.000 0.488 21 A N 1.331 124.118 122.820 -0.055 0.000 1.969 21 A HA -0.093 4.218 4.320 -0.014 0.000 0.218 21 A C 1.975 179.502 177.584 -0.096 0.000 1.169 21 A CA 1.746 53.702 52.037 -0.134 0.000 0.635 21 A CB -0.489 18.419 19.000 -0.154 0.000 0.810 21 A HN 0.465 nan 8.150 nan 0.000 0.445 22 E N 0.181 120.355 120.200 -0.043 0.000 2.047 22 E HA -0.045 4.296 4.350 -0.014 0.000 0.191 22 E C 1.977 178.566 176.600 -0.018 0.000 0.987 22 E CA 1.670 58.050 56.400 -0.033 0.000 0.799 22 E CB -0.811 28.885 29.700 -0.007 0.000 0.752 22 E HN 0.359 nan 8.360 nan 0.000 0.449 23 G N -0.125 108.716 108.800 0.068 0.000 2.422 23 G HA2 -0.190 3.762 3.960 -0.014 0.000 0.218 23 G HA3 -0.190 3.762 3.960 -0.014 0.000 0.218 23 G C 1.661 176.601 174.900 0.067 0.000 1.146 23 G CA 1.019 46.212 45.100 0.155 0.000 0.769 23 G HN 0.257 nan 8.290 nan 0.000 0.547 24 V N 0.611 120.514 119.914 -0.019 0.000 2.346 24 V HA 0.026 4.137 4.120 -0.014 0.000 0.244 24 V C 2.819 178.832 176.094 -0.136 0.000 1.037 24 V CA 0.936 63.151 62.300 -0.142 0.000 1.029 24 V CB -0.331 31.223 31.823 -0.450 0.000 0.663 24 V HN 0.304 nan 8.190 nan 0.000 0.454 25 L N -0.137 121.000 121.223 -0.143 0.000 2.131 25 L HA -0.171 4.161 4.340 -0.014 0.000 0.210 25 L C 2.685 179.472 176.870 -0.140 0.000 1.092 25 L CA 1.590 56.358 54.840 -0.120 0.000 0.759 25 L CB -0.451 41.545 42.059 -0.106 0.000 0.903 25 L HN 0.276 nan 8.230 nan 0.000 0.435 26 R N -0.928 119.444 120.500 -0.213 0.000 2.153 26 R HA -0.105 4.227 4.340 -0.014 0.000 0.218 26 R C 1.629 177.611 176.300 -0.530 0.000 1.072 26 R CA 1.136 57.012 56.100 -0.374 0.000 0.990 26 R CB 0.070 30.079 30.300 -0.486 0.000 0.889 26 R HN 0.455 nan 8.270 nan 0.000 0.452 27 H N -1.205 117.716 119.070 -0.249 0.000 2.874 27 H HA 0.204 4.747 4.556 -0.021 0.000 0.264 27 H C 0.074 175.338 175.328 -0.108 0.000 1.007 27 H CA -0.351 55.555 56.048 -0.236 0.000 1.207 27 H CB 0.758 30.211 29.762 -0.514 0.000 1.487 27 H HN 0.053 nan 8.280 nan 0.000 0.505 28 I N 4.995 125.575 120.570 0.017 0.000 2.662 28 I HA 0.006 4.167 4.170 -0.014 0.000 0.285 28 I C -1.449 174.653 176.117 -0.025 0.000 1.161 28 I CA -1.625 59.700 61.300 0.042 0.000 1.415 28 I CB 0.980 39.033 38.000 0.088 0.000 1.385 28 I HN 0.063 nan 8.210 nan 0.000 0.552 29 P HA 0.115 nan 4.420 nan 0.000 0.255 29 P C -0.827 176.259 177.300 -0.356 0.000 1.427 29 P CA 0.356 63.284 63.100 -0.286 0.000 0.863 29 P CB -0.249 31.212 31.700 -0.398 0.000 1.444 30 F N 0.239 120.223 119.950 0.056 0.000 2.576 30 F HA 0.469 5.018 4.527 0.038 0.000 0.313 30 F C -2.293 173.540 175.800 0.054 0.000 1.078 30 F CA -3.246 54.790 58.000 0.059 0.000 0.921 30 F CB 0.806 39.853 39.000 0.079 0.000 1.232 30 F HN -0.337 nan 8.300 nan 0.000 0.459 31 P HA 0.172 nan 4.420 nan 0.000 0.265 31 P C -0.882 176.523 177.300 0.175 0.000 1.222 31 P CA 0.351 63.548 63.100 0.163 0.000 0.767 31 P CB 0.390 32.166 31.700 0.128 0.000 0.801 32 T N 2.797 117.432 114.554 0.135 0.000 2.861 32 T HA 0.388 4.730 4.350 -0.014 0.000 0.287 32 T C -0.748 174.003 174.700 0.085 0.000 1.003 32 T CA -0.617 61.556 62.100 0.121 0.000 0.977 32 T CB 1.187 70.108 68.868 0.088 0.000 0.996 32 T HN 0.143 nan 8.240 nan 0.000 0.448 33 D N 1.799 122.254 120.400 0.092 0.000 2.248 33 D HA 0.558 5.190 4.640 -0.014 0.000 0.246 33 D C -0.676 175.601 176.300 -0.038 0.000 1.027 33 D CA -0.557 53.479 54.000 0.060 0.000 0.853 33 D CB 1.725 42.630 40.800 0.175 0.000 1.243 33 D HN 0.257 nan 8.370 nan 0.000 0.462 34 L N 1.330 122.534 121.223 -0.032 0.000 2.334 34 L HA 0.758 5.090 4.340 -0.014 0.000 0.275 34 L C -1.024 175.823 176.870 -0.038 0.000 1.036 34 L CA -0.516 54.288 54.840 -0.059 0.000 0.807 34 L CB 1.391 43.414 42.059 -0.060 0.000 1.231 34 L HN 0.461 nan 8.230 nan 0.000 0.438 35 A N 4.545 127.338 122.820 -0.046 0.000 2.359 35 A HA 0.747 5.059 4.320 -0.014 0.000 0.303 35 A C -1.536 176.001 177.584 -0.079 0.000 1.066 35 A CA -0.532 51.517 52.037 0.020 0.000 0.730 35 A CB 1.499 20.577 19.000 0.129 0.000 1.211 35 A HN 0.484 nan 8.150 nan 0.000 0.439 36 V N 3.752 123.629 119.914 -0.060 0.000 2.459 36 V HA 0.392 4.504 4.120 -0.014 0.000 0.295 36 V C -0.247 175.710 176.094 -0.228 0.000 1.029 36 V CA -0.297 61.917 62.300 -0.144 0.000 0.874 36 V CB 1.587 33.372 31.823 -0.062 0.000 0.985 36 V HN 0.755 nan 8.190 nan 0.000 0.438 37 I N 4.551 124.891 120.570 -0.384 0.000 2.297 37 I HA 0.521 4.683 4.170 -0.014 0.000 0.291 37 I C 0.789 176.854 176.117 -0.085 0.000 1.033 37 I CA -0.163 60.869 61.300 -0.446 0.000 1.253 37 I CB 1.331 38.971 38.000 -0.600 0.000 1.396 37 I HN 0.714 nan 8.210 nan 0.000 0.476 38 A N 5.359 128.179 122.820 -0.000 0.000 2.313 38 A HA 0.204 4.515 4.320 -0.014 0.000 0.261 38 A C 1.068 178.633 177.584 -0.033 0.000 1.090 38 A CA -0.223 51.845 52.037 0.050 0.000 0.807 38 A CB 0.386 19.409 19.000 0.037 0.000 1.055 38 A HN 0.817 nan 8.150 nan 0.000 0.492 39 Q N -0.131 119.548 119.800 -0.201 0.000 2.308 39 Q HA -0.196 4.136 4.340 -0.014 0.000 0.209 39 Q C 0.431 176.372 176.000 -0.098 0.000 0.985 39 Q CA 1.586 57.250 55.803 -0.231 0.000 0.881 39 Q CB -0.132 28.393 28.738 -0.355 0.000 0.917 39 Q HN 0.888 nan 8.270 nan 0.000 0.443 40 D N -1.866 118.507 120.400 -0.046 0.000 2.339 40 D HA 0.073 4.704 4.640 -0.014 0.000 0.217 40 D C 1.165 177.495 176.300 0.049 0.000 1.050 40 D CA 0.734 54.733 54.000 -0.003 0.000 0.856 40 D CB 0.267 41.070 40.800 0.004 0.000 0.922 40 D HN 0.240 nan 8.370 nan 0.000 0.518 41 G N 0.434 109.274 108.800 0.066 0.000 2.241 41 G HA2 -0.308 3.643 3.960 -0.014 0.000 0.244 41 G HA3 -0.308 3.643 3.960 -0.014 0.000 0.244 41 G C 0.364 175.422 174.900 0.265 0.000 0.998 41 G CA -0.113 45.071 45.100 0.141 0.000 0.621 41 G HN 0.448 nan 8.290 nan 0.000 0.519 42 R N -0.492 120.146 120.500 0.231 0.000 2.441 42 R HA 0.463 4.795 4.340 -0.014 0.000 0.284 42 R C -0.216 176.317 176.300 0.388 0.000 1.070 42 R CA -0.459 55.838 56.100 0.329 0.000 1.047 42 R CB 0.548 30.961 30.300 0.189 0.000 1.016 42 R HN 0.217 nan 8.270 nan 0.000 0.477 43 W N 2.408 123.797 121.300 0.149 0.000 2.359 43 W HA 0.395 5.046 4.660 -0.015 0.000 0.344 43 W C -0.234 176.370 176.519 0.142 0.000 1.170 43 W CA -0.398 57.037 57.345 0.150 0.000 1.296 43 W CB 0.397 29.959 29.460 0.169 0.000 1.197 43 W HN 0.244 nan 8.180 nan 0.000 0.618 44 L N 3.616 125.040 121.223 0.335 0.000 2.356 44 L HA 0.441 4.773 4.340 -0.014 0.000 0.277 44 L C -0.559 176.448 176.870 0.228 0.000 0.996 44 L CA -0.841 54.130 54.840 0.219 0.000 0.822 44 L CB 1.037 43.162 42.059 0.110 0.000 1.256 44 L HN 0.076 nan 8.230 nan 0.000 0.413 45 L N 1.608 122.970 121.223 0.233 0.000 2.303 45 L HA 0.730 5.062 4.340 -0.014 0.000 0.266 45 L C 0.996 177.928 176.870 0.103 0.000 1.011 45 L CA 0.397 55.333 54.840 0.161 0.000 0.818 45 L CB 1.350 43.493 42.059 0.140 0.000 1.326 45 L HN 0.810 nan 8.230 nan 0.000 0.435 46 G N 1.628 110.469 108.800 0.069 0.000 2.634 46 G HA2 -0.393 3.559 3.960 -0.014 0.000 0.318 46 G HA3 -0.393 3.559 3.960 -0.014 0.000 0.318 46 G C 0.913 175.836 174.900 0.039 0.000 1.207 46 G CA 0.879 46.009 45.100 0.051 0.000 0.987 46 G HN 0.594 nan 8.290 nan 0.000 0.547 47 E N 0.660 120.882 120.200 0.035 0.000 2.216 47 E HA 0.133 4.475 4.350 -0.014 0.000 0.192 47 E C 2.524 179.139 176.600 0.024 0.000 0.988 47 E CA 1.534 57.949 56.400 0.025 0.000 0.834 47 E CB -0.123 29.590 29.700 0.021 0.000 0.772 47 E HN 0.573 nan 8.360 nan 0.000 0.479 48 K N -0.487 119.934 120.400 0.035 0.000 2.288 48 K HA 0.012 4.324 4.320 -0.014 0.000 0.201 48 K C 1.889 178.508 176.600 0.033 0.000 1.048 48 K CA 0.819 57.125 56.287 0.033 0.000 0.956 48 K CB 0.071 32.594 32.500 0.039 0.000 0.746 48 K HN 0.095 nan 8.250 nan 0.000 0.461 49 A N 1.047 123.888 122.820 0.036 0.000 1.970 49 A HA -0.025 4.287 4.320 -0.014 0.000 0.216 49 A C 1.990 179.574 177.584 0.001 0.000 1.170 49 A CA 0.841 52.891 52.037 0.023 0.000 0.645 49 A CB -0.296 18.721 19.000 0.027 0.000 0.816 49 A HN 0.124 nan 8.150 nan 0.000 0.447 50 L N -0.749 120.475 121.223 0.002 0.000 2.179 50 L HA -0.079 4.253 4.340 -0.014 0.000 0.208 50 L C 2.504 179.371 176.870 -0.005 0.000 1.096 50 L CA 1.442 56.278 54.840 -0.007 0.000 0.779 50 L CB -0.506 41.551 42.059 -0.004 0.000 0.922 50 L HN 0.296 nan 8.230 nan 0.000 0.443 51 T N -0.244 114.311 114.554 0.003 0.000 2.904 51 T HA -0.037 4.305 4.350 -0.014 0.000 0.267 51 T C 1.972 176.675 174.700 0.005 0.000 1.059 51 T CA 1.055 63.157 62.100 0.004 0.000 1.137 51 T CB -0.041 68.832 68.868 0.009 0.000 0.879 51 T HN 0.394 nan 8.240 nan 0.000 0.467 52 A N 0.958 123.782 122.820 0.007 0.000 2.014 52 A HA 0.136 4.447 4.320 -0.014 0.000 0.218 52 A C 2.134 179.717 177.584 -0.002 0.000 1.163 52 A CA 0.742 52.786 52.037 0.012 0.000 0.652 52 A CB -0.557 18.456 19.000 0.020 0.000 0.808 52 A HN 0.394 nan 8.150 nan 0.000 0.449 53 L N -0.601 120.612 121.223 -0.017 0.000 2.156 53 L HA -0.021 4.311 4.340 -0.014 0.000 0.208 53 L C 2.076 178.934 176.870 -0.019 0.000 1.095 53 L CA 1.616 56.437 54.840 -0.032 0.000 0.770 53 L CB -0.266 41.768 42.059 -0.041 0.000 0.914 53 L HN 0.291 nan 8.230 nan 0.000 0.439 54 E N -0.463 119.731 120.200 -0.010 0.000 2.274 54 E HA -0.023 4.318 4.350 -0.014 0.000 0.194 54 E C 1.977 178.579 176.600 0.003 0.000 0.996 54 E CA 0.936 57.333 56.400 -0.004 0.000 0.840 54 E CB 0.070 29.769 29.700 -0.002 0.000 0.772 54 E HN 0.563 nan 8.360 nan 0.000 0.491 55 A N 0.464 123.289 122.820 0.008 0.000 2.178 55 A HA -0.001 4.310 4.320 -0.014 0.000 0.211 55 A C 0.998 178.596 177.584 0.023 0.000 1.157 55 A CA 0.656 52.703 52.037 0.017 0.000 0.780 55 A CB 0.080 19.093 19.000 0.022 0.000 0.828 55 A HN 0.101 nan 8.150 nan 0.000 0.476 56 K N -3.256 117.152 120.400 0.014 0.000 3.495 56 K HA -0.203 4.109 4.320 -0.014 0.000 0.315 56 K C 0.032 176.655 176.600 0.040 0.000 1.301 56 K CA 1.193 57.487 56.287 0.012 0.000 0.985 56 K CB -2.085 30.427 32.500 0.018 0.000 1.244 56 K HN 1.291 nan 8.250 nan 0.000 0.433 57 A N -0.892 121.974 122.820 0.078 0.000 2.566 57 A HA 0.821 5.133 4.320 -0.014 0.000 0.297 57 A C -1.512 176.177 177.584 0.176 0.000 1.059 57 A CA -0.180 51.967 52.037 0.183 0.000 0.691 57 A CB 1.896 20.967 19.000 0.118 0.000 1.282 57 A HN 0.564 nan 8.150 nan 0.000 0.401 58 A N 3.440 126.443 122.820 0.304 0.000 2.605 58 A HA 0.742 5.053 4.320 -0.014 0.000 0.293 58 A C -2.112 175.463 177.584 -0.014 0.000 1.216 58 A CA -1.198 50.923 52.037 0.140 0.000 0.742 58 A CB 0.825 19.931 19.000 0.177 0.000 1.170 58 A HN 0.478 nan 8.150 nan 0.000 0.443 59 P HA -0.022 nan 4.420 nan 0.000 0.219 59 P C 0.137 177.398 177.300 -0.065 0.000 1.154 59 P CA 1.080 64.119 63.100 -0.102 0.000 0.826 59 P CB 0.508 32.169 31.700 -0.065 0.000 0.795 60 E N -0.207 119.979 120.200 -0.024 0.000 2.222 60 E HA 0.551 4.892 4.350 -0.014 0.000 0.267 60 E C -0.121 176.487 176.600 0.015 0.000 0.884 60 E CA -0.837 55.559 56.400 -0.006 0.000 0.764 60 E CB 1.990 31.686 29.700 -0.007 0.000 1.169 60 E HN 0.001 nan 8.360 nan 0.000 0.413 61 G N 0.951 109.771 108.800 0.032 0.000 2.597 61 G HA2 0.169 4.121 3.960 -0.014 0.000 0.317 61 G HA3 0.169 4.121 3.960 -0.014 0.000 0.317 61 G C 0.181 175.096 174.900 0.026 0.000 1.230 61 G CA -0.264 44.871 45.100 0.057 0.000 0.996 61 G HN 0.608 nan 8.290 nan 0.000 0.490 62 E N -1.250 118.946 120.200 -0.007 0.000 2.094 62 E HA 0.007 4.349 4.350 -0.014 0.000 0.193 62 E C -0.111 176.385 176.600 -0.174 0.000 0.950 62 E CA -0.114 56.189 56.400 -0.162 0.000 0.842 62 E CB 0.150 29.636 29.700 -0.356 0.000 0.816 62 E HN 0.481 nan 8.360 nan 0.000 0.465 63 H N 1.752 120.889 119.070 0.112 0.000 2.604 63 H HA 0.294 4.842 4.556 -0.014 0.000 0.306 63 H C -2.254 173.136 175.328 0.104 0.000 1.075 63 H CA -2.284 53.811 56.048 0.078 0.000 1.357 63 H CB 0.919 30.702 29.762 0.035 0.000 1.426 63 H HN 0.177 nan 8.280 nan 0.000 0.470 64 P HA -0.007 nan 4.420 nan 0.000 0.272 64 P C -0.097 177.250 177.300 0.079 0.000 1.223 64 P CA -0.281 62.912 63.100 0.155 0.000 0.784 64 P CB 0.485 32.245 31.700 0.099 0.000 0.923 65 F N 3.494 123.442 119.950 -0.003 0.000 2.495 65 F HA 0.300 4.818 4.527 -0.015 0.000 0.365 65 F C -1.730 173.986 175.800 -0.139 0.000 1.090 65 F CA -1.617 56.296 58.000 -0.145 0.000 1.235 65 F CB -0.120 38.857 39.000 -0.037 0.000 1.119 65 F HN 0.261 nan 8.300 nan 0.000 0.562 66 P HA 0.241 nan 4.420 nan 0.000 0.281 66 P C -2.610 174.274 177.300 -0.694 0.000 1.252 66 P CA -1.088 61.239 63.100 -1.288 0.000 0.778 66 P CB 0.284 31.500 31.700 -0.807 0.000 0.895 67 P HA 0.111 nan 4.420 nan 0.000 0.271 67 P C -2.226 174.840 177.300 -0.389 0.000 1.218 67 P CA -1.425 61.312 63.100 -0.605 0.000 0.780 67 P CB 0.023 31.161 31.700 -0.938 0.000 0.901 68 P HA 0.144 nan 4.420 nan 0.000 0.220 68 P C -0.278 176.832 177.300 -0.317 0.000 1.778 68 P CA -0.153 62.769 63.100 -0.296 0.000 0.912 68 P CB -0.369 31.159 31.700 -0.286 0.000 1.861 69 L N -2.012 118.984 121.223 -0.378 0.000 2.334 69 L HA 0.585 4.917 4.340 -0.014 0.000 0.275 69 L C 0.157 176.769 176.870 -0.430 0.000 1.036 69 L CA -0.345 54.230 54.840 -0.441 0.000 0.807 69 L CB 1.291 42.989 42.059 -0.602 0.000 1.231 69 L HN -0.272 nan 8.230 nan 0.000 0.438 70 S N 2.931 118.487 115.700 -0.240 0.000 3.517 70 S HA 0.088 4.549 4.470 -0.014 0.000 0.284 70 S C 0.470 175.056 174.600 -0.024 0.000 1.260 70 S CA -0.250 57.882 58.200 -0.113 0.000 0.975 70 S CB -0.658 62.478 63.200 -0.107 0.000 1.540 70 S HN 0.783 nan 8.310 nan 0.000 0.506 71 W N 2.110 123.478 121.300 0.113 0.000 2.350 71 W HA -0.149 4.501 4.660 -0.016 0.000 0.289 71 W C 2.352 178.942 176.519 0.120 0.000 1.215 71 W CA 0.708 58.162 57.345 0.181 0.000 1.236 71 W CB -0.109 29.388 29.460 0.061 0.000 1.130 71 W HN 0.615 nan 8.180 nan 0.000 0.541 72 E N 2.044 122.372 120.200 0.213 0.000 2.338 72 E HA -0.207 4.135 4.350 -0.014 0.000 0.197 72 E C 1.575 178.161 176.600 -0.024 0.000 1.007 72 E CA 1.324 57.775 56.400 0.085 0.000 0.849 72 E CB -0.754 28.971 29.700 0.042 0.000 0.774 72 E HN 0.541 nan 8.360 nan 0.000 0.506 73 R N -0.415 119.983 120.500 -0.171 0.000 2.356 73 R HA 0.147 4.479 4.340 -0.014 0.000 0.234 73 R C -0.500 175.476 176.300 -0.539 0.000 0.929 73 R CA -0.189 55.692 56.100 -0.364 0.000 1.084 73 R CB -0.255 29.775 30.300 -0.451 0.000 1.105 73 R HN -0.031 nan 8.270 nan 0.000 0.515 74 Y N 0.491 120.820 120.300 0.048 0.000 2.350 74 Y HA 0.295 4.835 4.550 -0.017 0.000 0.338 74 Y C 0.439 176.372 175.900 0.055 0.000 0.961 74 Y CA -1.442 56.694 58.100 0.059 0.000 1.100 74 Y CB 1.926 40.451 38.460 0.108 0.000 1.179 74 Y HN -0.079 nan 8.280 nan 0.000 0.454 75 D N 1.425 121.921 120.400 0.160 0.000 2.162 75 D HA 0.037 4.669 4.640 -0.014 0.000 0.203 75 D C -0.197 176.154 176.300 0.084 0.000 0.967 75 D CA 1.337 55.379 54.000 0.069 0.000 0.840 75 D CB 0.684 41.471 40.800 -0.021 0.000 0.972 75 D HN 0.173 nan 8.370 nan 0.000 0.482 76 V N 1.034 121.017 119.914 0.116 0.000 2.888 76 V HA 0.289 4.401 4.120 -0.014 0.000 0.309 76 V C -0.249 175.950 176.094 0.175 0.000 1.114 76 V CA -0.867 61.499 62.300 0.110 0.000 0.940 76 V CB 3.001 34.846 31.823 0.037 0.000 1.021 76 V HN -0.258 nan 8.190 nan 0.000 0.426 77 V N 3.811 123.848 119.914 0.205 0.000 2.513 77 V HA 0.505 4.617 4.120 -0.014 0.000 0.299 77 V C -0.993 175.270 176.094 0.281 0.000 1.035 77 V CA -0.491 61.958 62.300 0.247 0.000 0.889 77 V CB 1.746 33.755 31.823 0.310 0.000 0.988 77 V HN 0.689 nan 8.190 nan 0.000 0.440 78 F N 8.093 128.103 119.950 0.100 0.000 2.366 78 F HA 0.595 5.110 4.527 -0.021 0.000 0.366 78 F C -2.423 173.411 175.800 0.056 0.000 1.096 78 F CA -3.308 54.738 58.000 0.076 0.000 1.060 78 F CB 1.823 40.839 39.000 0.027 0.000 1.282 78 F HN 0.295 nan 8.300 nan 0.000 0.450 79 P HA 0.178 nan 4.420 nan 0.000 0.287 79 P C -0.431 177.024 177.300 0.258 0.000 1.307 79 P CA -0.243 63.013 63.100 0.260 0.000 0.777 79 P CB 1.855 33.664 31.700 0.182 0.000 0.883 80 L N 4.958 126.209 121.223 0.046 0.000 3.100 80 L HA 0.339 4.671 4.340 -0.014 0.000 0.259 80 L C -0.578 176.094 176.870 -0.330 0.000 1.316 80 L CA -0.163 54.614 54.840 -0.105 0.000 0.992 80 L CB -0.261 41.633 42.059 -0.276 0.000 1.390 80 L HN 0.236 nan 8.230 nan 0.000 0.550 81 L N 1.106 122.196 121.223 -0.222 0.000 2.280 81 L HA 0.433 4.765 4.340 -0.014 0.000 0.287 81 L C -0.168 176.600 176.870 -0.170 0.000 1.023 81 L CA -0.542 54.153 54.840 -0.241 0.000 0.819 81 L CB 0.641 42.639 42.059 -0.101 0.000 1.212 81 L HN 0.156 nan 8.230 nan 0.000 0.420 82 H N 2.227 121.315 119.070 0.031 0.000 2.481 82 H HA 0.629 5.176 4.556 -0.015 0.000 0.339 82 H C 0.718 176.070 175.328 0.040 0.000 1.131 82 H CA 0.196 56.269 56.048 0.041 0.000 1.301 82 H CB 1.619 31.400 29.762 0.032 0.000 1.476 82 H HN 0.782 nan 8.280 nan 0.000 0.529 83 G N 1.318 110.222 108.800 0.173 0.000 2.632 83 G HA2 -0.258 3.694 3.960 -0.014 0.000 0.224 83 G HA3 -0.258 3.694 3.960 -0.014 0.000 0.224 83 G C -0.039 174.923 174.900 0.105 0.000 1.341 83 G CA -0.316 44.849 45.100 0.110 0.000 0.880 83 G HN 0.777 nan 8.290 nan 0.000 0.566 84 R N -0.624 119.926 120.500 0.084 0.000 2.538 84 R HA 0.285 4.617 4.340 -0.014 0.000 0.282 84 R C 0.169 176.587 176.300 0.197 0.000 1.009 84 R CA 0.475 56.641 56.100 0.110 0.000 1.063 84 R CB -0.447 29.846 30.300 -0.013 0.000 0.945 84 R HN 1.160 nan 8.270 nan 0.000 0.414 85 F N 2.288 122.233 119.950 -0.008 0.000 2.985 85 F HA -0.205 4.314 4.527 -0.014 0.000 0.303 85 F C 0.788 176.564 175.800 -0.041 0.000 0.976 85 F CA 1.385 59.361 58.000 -0.040 0.000 1.013 85 F CB -1.742 37.221 39.000 -0.061 0.000 1.060 85 F HN 0.868 nan 8.300 nan 0.000 0.780 86 G N -0.691 108.194 108.800 0.141 0.000 4.073 86 G HA2 0.035 3.987 3.960 -0.014 0.000 0.183 86 G HA3 0.035 3.987 3.960 -0.014 0.000 0.183 86 G C 0.656 175.598 174.900 0.071 0.000 0.873 86 G CA 0.330 45.474 45.100 0.073 0.000 0.937 86 G HN 0.392 nan 8.290 nan 0.000 0.344 87 E N 0.900 121.155 120.200 0.092 0.000 2.539 87 E HA 0.082 4.424 4.350 -0.014 0.000 0.215 87 E C 0.776 177.423 176.600 0.078 0.000 0.965 87 E CA 0.664 57.121 56.400 0.095 0.000 1.019 87 E CB 0.447 30.220 29.700 0.122 0.000 1.059 87 E HN 0.348 nan 8.360 nan 0.000 0.496 88 D N -0.785 119.664 120.400 0.081 0.000 2.325 88 D HA 0.111 4.743 4.640 -0.014 0.000 0.225 88 D C 1.193 177.519 176.300 0.044 0.000 1.096 88 D CA 0.617 54.659 54.000 0.069 0.000 0.844 88 D CB 0.467 41.326 40.800 0.098 0.000 0.925 88 D HN 0.274 nan 8.370 nan 0.000 0.513 89 G N 0.279 109.097 108.800 0.030 0.000 2.213 89 G HA2 -0.384 3.568 3.960 -0.014 0.000 0.236 89 G HA3 -0.384 3.568 3.960 -0.014 0.000 0.236 89 G C 1.226 176.108 174.900 -0.031 0.000 0.991 89 G CA 0.890 45.994 45.100 0.007 0.000 0.629 89 G HN 0.576 nan 8.290 nan 0.000 0.517 90 T N -1.186 113.335 114.554 -0.054 0.000 2.737 90 T HA 0.046 4.388 4.350 -0.014 0.000 0.265 90 T C 2.283 176.919 174.700 -0.105 0.000 1.038 90 T CA 2.442 64.458 62.100 -0.140 0.000 1.144 90 T CB -0.425 68.247 68.868 -0.327 0.000 0.866 90 T HN 0.627 nan 8.240 nan 0.000 0.434 91 V N 1.680 121.557 119.914 -0.061 0.000 2.548 91 V HA -0.081 4.031 4.120 -0.014 0.000 0.249 91 V C 2.887 178.949 176.094 -0.052 0.000 1.055 91 V CA 1.563 63.879 62.300 0.026 0.000 1.065 91 V CB -0.927 30.933 31.823 0.062 0.000 0.681 91 V HN 0.384 nan 8.190 nan 0.000 0.462 92 Q N 0.862 120.565 119.800 -0.162 0.000 2.124 92 Q HA -0.057 4.275 4.340 -0.014 0.000 0.202 92 Q C 2.370 178.193 176.000 -0.295 0.000 0.977 92 Q CA 1.749 57.309 55.803 -0.406 0.000 0.850 92 Q CB -0.961 27.686 28.738 -0.151 0.000 0.901 92 Q HN 0.628 nan 8.270 nan 0.000 0.429 93 G N -0.369 108.366 108.800 -0.108 0.000 2.418 93 G HA2 -0.267 3.685 3.960 -0.014 0.000 0.217 93 G HA3 -0.267 3.685 3.960 -0.014 0.000 0.217 93 G C 1.305 176.191 174.900 -0.023 0.000 1.158 93 G CA 0.541 45.612 45.100 -0.048 0.000 0.771 93 G HN 0.426 nan 8.290 nan 0.000 0.545 94 F N 0.997 120.863 119.950 -0.140 0.000 2.134 94 F HA 0.022 4.541 4.527 -0.014 0.000 0.299 94 F C 2.362 178.041 175.800 -0.201 0.000 1.097 94 F CA 1.081 59.018 58.000 -0.105 0.000 1.264 94 F CB -0.023 38.986 39.000 0.015 0.000 1.001 94 F HN 0.035 nan 8.300 nan 0.000 0.479 95 L N 0.140 121.088 121.223 -0.459 0.000 2.201 95 L HA -0.146 4.186 4.340 -0.014 0.000 0.212 95 L C 2.412 179.064 176.870 -0.363 0.000 1.105 95 L CA 0.772 55.255 54.840 -0.594 0.000 0.775 95 L CB -0.642 41.043 42.059 -0.622 0.000 0.913 95 L HN 0.158 nan 8.230 nan 0.000 0.440 96 E N 0.314 120.374 120.200 -0.233 0.000 2.072 96 E HA -0.140 4.201 4.350 -0.014 0.000 0.191 96 E C 2.340 178.871 176.600 -0.115 0.000 0.985 96 E CA 1.100 57.468 56.400 -0.054 0.000 0.801 96 E CB -0.110 29.593 29.700 0.004 0.000 0.750 96 E HN 0.488 nan 8.360 nan 0.000 0.452 97 L N 0.303 121.422 121.223 -0.174 0.000 2.156 97 L HA -0.130 4.202 4.340 -0.014 0.000 0.208 97 L C 2.408 179.128 176.870 -0.249 0.000 1.095 97 L CA 0.259 55.000 54.840 -0.165 0.000 0.770 97 L CB -0.196 41.795 42.059 -0.114 0.000 0.914 97 L HN 0.099 nan 8.230 nan 0.000 0.439 98 L N 0.108 121.072 121.223 -0.432 0.000 2.291 98 L HA 0.069 4.401 4.340 -0.014 0.000 0.214 98 L C 1.551 178.246 176.870 -0.292 0.000 1.120 98 L CA 1.447 55.983 54.840 -0.506 0.000 0.799 98 L CB -0.572 40.926 42.059 -0.934 0.000 0.925 98 L HN 0.355 nan 8.230 nan 0.000 0.446 99 G N -0.590 108.088 108.800 -0.204 0.000 2.143 99 G HA2 -0.331 3.621 3.960 -0.014 0.000 0.249 99 G HA3 -0.331 3.621 3.960 -0.014 0.000 0.249 99 G C 0.400 175.265 174.900 -0.059 0.000 0.981 99 G CA 0.468 45.508 45.100 -0.100 0.000 0.665 99 G HN 0.345 nan 8.290 nan 0.000 0.528 100 K N 1.227 121.581 120.400 -0.078 0.000 2.234 100 K HA 0.561 4.873 4.320 -0.014 0.000 0.282 100 K C -2.222 174.444 176.600 0.111 0.000 1.039 100 K CA -1.945 54.349 56.287 0.011 0.000 0.928 100 K CB 0.922 33.419 32.500 -0.004 0.000 1.039 100 K HN 0.045 nan 8.250 nan 0.000 0.470 101 P HA 0.066 nan 4.420 nan 0.000 0.271 101 P C -1.493 175.883 177.300 0.126 0.000 1.216 101 P CA 0.014 63.143 63.100 0.048 0.000 0.771 101 P CB 0.237 31.935 31.700 -0.003 0.000 0.864 102 Y N 0.022 120.305 120.300 -0.029 0.000 2.553 102 Y HA 0.660 5.202 4.550 -0.013 0.000 0.347 102 Y C -0.896 174.956 175.900 -0.079 0.000 1.019 102 Y CA -1.752 56.331 58.100 -0.028 0.000 1.032 102 Y CB 0.607 39.066 38.460 -0.001 0.000 1.284 102 Y HN -0.018 nan 8.280 nan 0.000 0.466 103 V N 3.447 123.338 119.914 -0.040 0.000 2.614 103 V HA 0.614 4.726 4.120 -0.014 0.000 0.291 103 V C 0.788 176.818 176.094 -0.108 0.000 1.049 103 V CA 0.886 63.032 62.300 -0.257 0.000 1.038 103 V CB 0.160 31.524 31.823 -0.764 0.000 0.980 103 V HN 1.419 nan 8.190 nan 0.000 0.481 104 G N 3.443 112.158 108.800 -0.142 0.000 2.610 104 G HA2 0.273 4.225 3.960 -0.014 0.000 0.304 104 G HA3 0.273 4.225 3.960 -0.014 0.000 0.304 104 G C -0.124 174.753 174.900 -0.038 0.000 1.309 104 G CA -0.285 44.795 45.100 -0.034 0.000 0.906 104 G HN 1.526 nan 8.290 nan 0.000 0.521 105 A N -0.135 122.694 122.820 0.015 0.000 2.425 105 A HA 0.734 5.046 4.320 -0.014 0.000 0.242 105 A C 1.462 179.109 177.584 0.105 0.000 1.077 105 A CA 1.395 53.429 52.037 -0.006 0.000 0.781 105 A CB 0.113 19.094 19.000 -0.031 0.000 1.020 105 A HN 2.447 nan 8.150 nan 0.000 0.494 106 G N -0.468 108.362 108.800 0.051 0.000 2.525 106 G HA2 0.348 4.299 3.960 -0.014 0.000 0.276 106 G HA3 0.348 4.299 3.960 -0.014 0.000 0.276 106 G C 1.065 176.034 174.900 0.116 0.000 1.388 106 G CA 0.192 45.376 45.100 0.140 0.000 1.050 106 G HN 0.699 nan 8.290 nan 0.000 0.520 107 V N 0.895 120.866 119.914 0.094 0.000 2.237 107 V HA -0.184 3.928 4.120 -0.014 0.000 0.245 107 V C 3.342 179.449 176.094 0.023 0.000 1.046 107 V CA 2.652 64.979 62.300 0.045 0.000 1.007 107 V CB -1.260 30.581 31.823 0.029 0.000 0.638 107 V HN 0.797 nan 8.190 nan 0.000 0.445 108 A N 0.013 122.839 122.820 0.011 0.000 1.877 108 A HA -0.136 4.176 4.320 -0.014 0.000 0.216 108 A C 2.419 179.993 177.584 -0.015 0.000 1.186 108 A CA 2.337 54.372 52.037 -0.003 0.000 0.620 108 A CB -0.960 18.034 19.000 -0.010 0.000 0.822 108 A HN 0.602 nan 8.150 nan 0.000 0.443 109 A N -0.805 121.997 122.820 -0.030 0.000 1.933 109 A HA -0.060 4.252 4.320 -0.014 0.000 0.218 109 A C 2.441 180.003 177.584 -0.037 0.000 1.175 109 A CA 2.100 54.102 52.037 -0.058 0.000 0.628 109 A CB -0.782 18.158 19.000 -0.101 0.000 0.814 109 A HN 0.452 nan 8.150 nan 0.000 0.444 110 S N -0.379 115.319 115.700 -0.004 0.000 2.371 110 S HA 0.047 4.509 4.470 -0.014 0.000 0.224 110 S C 2.288 176.899 174.600 0.017 0.000 1.029 110 S CA 1.013 59.223 58.200 0.017 0.000 0.978 110 S CB -0.359 62.868 63.200 0.045 0.000 0.833 110 S HN 0.777 nan 8.310 nan 0.000 0.466 111 A N 1.150 123.979 122.820 0.015 0.000 1.930 111 A HA 0.076 4.388 4.320 -0.014 0.000 0.217 111 A C 2.097 179.688 177.584 0.011 0.000 1.175 111 A CA 0.932 52.980 52.037 0.019 0.000 0.627 111 A CB -0.563 18.448 19.000 0.018 0.000 0.815 111 A HN 0.428 nan 8.150 nan 0.000 0.443 112 L N -0.867 120.353 121.223 -0.004 0.000 2.023 112 L HA -0.194 4.138 4.340 -0.014 0.000 0.205 112 L C 2.495 179.348 176.870 -0.028 0.000 1.073 112 L CA 1.257 56.088 54.840 -0.015 0.000 0.745 112 L CB -0.430 41.613 42.059 -0.027 0.000 0.900 112 L HN 0.464 nan 8.230 nan 0.000 0.435 113 C N -0.550 118.729 119.300 -0.035 0.000 2.437 113 C HA -0.094 4.358 4.460 -0.014 0.000 0.283 113 C C 2.550 177.521 174.990 -0.031 0.000 1.424 113 C CA 0.366 59.356 59.018 -0.046 0.000 1.782 113 C CB -0.634 27.077 27.740 -0.048 0.000 1.833 113 C HN 0.498 nan 8.230 nan 0.000 0.532 114 M N -0.125 119.471 119.600 -0.008 0.000 2.465 114 M HA 0.144 4.616 4.480 -0.014 0.000 0.249 114 M C 0.270 176.576 176.300 0.010 0.000 1.130 114 M CA 0.928 56.234 55.300 0.009 0.000 1.067 114 M CB -0.588 32.033 32.600 0.035 0.000 1.394 114 M HN 0.275 nan 8.290 nan 0.000 0.483 115 D N 1.076 121.478 120.400 0.002 0.000 2.454 115 D HA 0.143 4.775 4.640 -0.014 0.000 0.225 115 D C 0.610 176.896 176.300 -0.024 0.000 1.081 115 D CA 0.044 54.050 54.000 0.011 0.000 0.864 115 D CB 1.090 41.906 40.800 0.028 0.000 1.040 115 D HN 0.105 nan 8.370 nan 0.000 0.517 116 K N 2.150 122.529 120.400 -0.035 0.000 2.211 116 K HA -0.191 4.121 4.320 -0.014 0.000 0.204 116 K C 1.109 177.611 176.600 -0.164 0.000 1.047 116 K CA 1.192 57.419 56.287 -0.100 0.000 0.935 116 K CB 0.290 32.746 32.500 -0.074 0.000 0.728 116 K HN 0.392 nan 8.250 nan 0.000 0.452 117 D N 0.727 121.104 120.400 -0.037 0.000 2.106 117 D HA -0.077 4.554 4.640 -0.014 0.000 0.203 117 D C 1.789 178.124 176.300 0.059 0.000 0.977 117 D CA 0.906 54.949 54.000 0.071 0.000 0.844 117 D CB 0.018 40.958 40.800 0.234 0.000 1.002 117 D HN 0.004 nan 8.370 nan 0.000 0.461 118 L N 0.540 121.798 121.223 0.058 0.000 2.083 118 L HA -0.124 4.207 4.340 -0.014 0.000 0.209 118 L C 2.646 179.511 176.870 -0.007 0.000 1.083 118 L CA 1.348 56.220 54.840 0.053 0.000 0.752 118 L CB -0.686 41.402 42.059 0.048 0.000 0.899 118 L HN 0.172 nan 8.230 nan 0.000 0.433 119 S N -0.364 115.296 115.700 -0.066 0.000 2.383 119 S HA -0.190 4.272 4.470 -0.014 0.000 0.227 119 S C 1.943 176.449 174.600 -0.158 0.000 1.026 119 S CA 0.839 58.978 58.200 -0.102 0.000 0.981 119 S CB -0.266 62.863 63.200 -0.118 0.000 0.818 119 S HN 0.368 nan 8.310 nan 0.000 0.472 120 K N 0.935 121.162 120.400 -0.288 0.000 2.155 120 K HA 0.094 4.406 4.320 -0.014 0.000 0.203 120 K C 2.594 179.047 176.600 -0.244 0.000 1.052 120 K CA 0.846 56.843 56.287 -0.483 0.000 0.948 120 K CB -0.112 31.677 32.500 -1.184 0.000 0.728 120 K HN 0.377 nan 8.250 nan 0.000 0.448 121 R N 0.302 120.801 120.500 -0.002 0.000 2.075 121 R HA -0.078 4.254 4.340 -0.014 0.000 0.232 121 R C 2.258 178.628 176.300 0.116 0.000 1.126 121 R CA 1.136 57.372 56.100 0.226 0.000 0.963 121 R CB -0.348 30.107 30.300 0.257 0.000 0.858 121 R HN -0.005 nan 8.270 nan 0.000 0.435 122 V N 1.586 121.526 119.914 0.043 0.000 2.358 122 V HA -0.197 3.915 4.120 -0.014 0.000 0.246 122 V C 2.325 178.429 176.094 0.016 0.000 1.047 122 V CA 1.551 63.866 62.300 0.025 0.000 1.035 122 V CB -0.439 31.383 31.823 -0.003 0.000 0.658 122 V HN 0.262 nan 8.190 nan 0.000 0.452 123 L N 0.237 121.451 121.223 -0.014 0.000 2.046 123 L HA -0.143 4.189 4.340 -0.014 0.000 0.208 123 L C 2.754 179.640 176.870 0.025 0.000 1.077 123 L CA 1.565 56.395 54.840 -0.017 0.000 0.747 123 L CB -0.833 41.183 42.059 -0.071 0.000 0.896 123 L HN 0.363 nan 8.230 nan 0.000 0.432 124 A N -0.822 122.034 122.820 0.060 0.000 1.933 124 A HA -0.239 4.072 4.320 -0.014 0.000 0.218 124 A C 2.300 179.946 177.584 0.104 0.000 1.175 124 A CA 1.457 53.568 52.037 0.123 0.000 0.628 124 A CB -0.491 18.660 19.000 0.251 0.000 0.814 124 A HN 0.403 nan 8.150 nan 0.000 0.444 125 Q N -0.300 119.556 119.800 0.092 0.000 2.167 125 Q HA -0.058 4.274 4.340 -0.014 0.000 0.202 125 Q C 2.010 178.042 176.000 0.053 0.000 0.970 125 Q CA 1.453 57.299 55.803 0.072 0.000 0.855 125 Q CB -0.307 28.470 28.738 0.066 0.000 0.911 125 Q HN 0.574 nan 8.270 nan 0.000 0.438 126 A N -0.589 122.258 122.820 0.045 0.000 2.206 126 A HA 0.227 4.539 4.320 -0.014 0.000 0.211 126 A C 1.355 178.964 177.584 0.041 0.000 1.158 126 A CA 1.088 53.147 52.037 0.037 0.000 0.761 126 A CB -0.354 18.662 19.000 0.028 0.000 0.801 126 A HN 0.526 nan 8.150 nan 0.000 0.473 127 G N -1.644 107.185 108.800 0.048 0.000 2.132 127 G HA2 -0.155 3.797 3.960 -0.014 0.000 0.228 127 G HA3 -0.155 3.797 3.960 -0.014 0.000 0.228 127 G C -0.013 174.916 174.900 0.047 0.000 1.000 127 G CA 0.059 45.187 45.100 0.047 0.000 0.693 127 G HN 0.787 nan 8.290 nan 0.000 0.515 128 V N 2.520 122.464 119.914 0.049 0.000 2.407 128 V HA 0.498 4.610 4.120 -0.014 0.000 0.278 128 V C -1.274 174.855 176.094 0.059 0.000 1.037 128 V CA -1.562 60.769 62.300 0.051 0.000 0.900 128 V CB 1.649 33.495 31.823 0.038 0.000 0.983 128 V HN 0.260 nan 8.190 nan 0.000 0.459 129 P HA 0.231 nan 4.420 nan 0.000 0.271 129 P C -0.736 176.653 177.300 0.148 0.000 1.226 129 P CA 0.201 63.351 63.100 0.084 0.000 0.765 129 P CB 1.250 32.936 31.700 -0.024 0.000 0.835 130 V N 1.509 121.548 119.914 0.208 0.000 3.074 130 V HA 0.474 4.586 4.120 -0.014 0.000 0.314 130 V C 0.078 176.348 176.094 0.292 0.000 1.117 130 V CA -1.247 61.157 62.300 0.174 0.000 1.014 130 V CB 1.735 33.535 31.823 -0.039 0.000 1.057 130 V HN 0.199 nan 8.190 nan 0.000 0.438 131 V N 3.602 123.607 119.914 0.152 0.000 2.572 131 V HA 0.237 4.349 4.120 -0.014 0.000 0.291 131 V C -1.813 174.387 176.094 0.176 0.000 1.039 131 V CA -0.853 61.462 62.300 0.025 0.000 1.055 131 V CB 0.726 32.538 31.823 -0.019 0.000 0.969 131 V HN 0.913 nan 8.190 nan 0.000 0.482 132 P HA 0.105 nan 4.420 nan 0.000 0.267 132 P C -0.799 176.565 177.300 0.107 0.000 1.205 132 P CA 0.072 63.228 63.100 0.093 0.000 0.765 132 P CB 0.366 31.943 31.700 -0.205 0.000 0.828 133 W N 2.770 124.077 121.300 0.011 0.000 3.039 133 W HA 0.738 5.391 4.660 -0.012 0.000 0.354 133 W C -2.327 174.355 176.519 0.272 0.000 1.206 133 W CA -1.115 56.347 57.345 0.194 0.000 1.134 133 W CB 0.984 30.509 29.460 0.109 0.000 1.493 133 W HN 0.287 nan 8.180 nan 0.000 0.591 134 V N 1.647 121.577 119.914 0.027 0.000 2.969 134 V HA 0.766 4.878 4.120 -0.014 0.000 0.304 134 V C -0.996 175.110 176.094 0.021 0.000 1.192 134 V CA -0.621 61.580 62.300 -0.166 0.000 0.962 134 V CB 1.571 33.326 31.823 -0.113 0.000 1.045 134 V HN 1.238 nan 8.190 nan 0.000 0.428 135 A N 5.542 128.371 122.820 0.016 0.000 2.301 135 A HA 0.813 5.125 4.320 -0.014 0.000 0.298 135 A C -0.814 176.811 177.584 0.069 0.000 1.185 135 A CA -0.402 51.709 52.037 0.123 0.000 0.830 135 A CB 1.206 20.303 19.000 0.162 0.000 1.112 135 A HN 1.110 nan 8.150 nan 0.000 0.508 136 V N 4.422 124.400 119.914 0.107 0.000 2.448 136 V HA 0.434 4.546 4.120 -0.014 0.000 0.295 136 V C 0.024 176.262 176.094 0.241 0.000 1.025 136 V CA -0.864 61.515 62.300 0.132 0.000 0.859 136 V CB 1.382 33.272 31.823 0.112 0.000 0.988 136 V HN 0.959 nan 8.190 nan 0.000 0.431 137 R N 2.413 122.990 120.500 0.128 0.000 2.596 137 R HA 0.455 4.787 4.340 -0.014 0.000 0.267 137 R C -0.075 176.094 176.300 -0.217 0.000 1.026 137 R CA -0.886 55.221 56.100 0.011 0.000 1.087 137 R CB 1.331 31.614 30.300 -0.028 0.000 1.132 137 R HN 0.586 nan 8.270 nan 0.000 0.531 138 K N 0.363 120.400 120.400 -0.606 0.000 2.368 138 K HA 0.122 4.433 4.320 -0.014 0.000 0.282 138 K C 0.568 176.929 176.600 -0.398 0.000 1.035 138 K CA 1.080 56.800 56.287 -0.945 0.000 0.973 138 K CB 0.398 32.290 32.500 -1.013 0.000 0.957 138 K HN 0.793 nan 8.250 nan 0.000 0.474 139 G N 2.786 111.418 108.800 -0.279 0.000 2.199 139 G HA2 -0.278 3.674 3.960 -0.014 0.000 0.254 139 G HA3 -0.278 3.674 3.960 -0.014 0.000 0.254 139 G C -0.067 174.785 174.900 -0.079 0.000 0.982 139 G CA 0.367 45.385 45.100 -0.138 0.000 0.632 139 G HN 0.648 nan 8.290 nan 0.000 0.529 140 E N 1.800 121.957 120.200 -0.072 0.000 2.175 140 E HA 0.512 4.854 4.350 -0.014 0.000 0.278 140 E C -2.104 174.497 176.600 0.002 0.000 0.969 140 E CA -2.232 54.151 56.400 -0.029 0.000 0.796 140 E CB 1.584 31.268 29.700 -0.025 0.000 1.104 140 E HN 0.159 nan 8.360 nan 0.000 0.395 141 P HA 0.124 nan 4.420 nan 0.000 0.267 141 P C -2.553 174.752 177.300 0.009 0.000 1.205 141 P CA -1.175 61.933 63.100 0.013 0.000 0.765 141 P CB -0.044 31.665 31.700 0.013 0.000 0.828 142 P HA 0.082 nan 4.420 nan 0.000 0.269 142 P C -0.552 176.730 177.300 -0.029 0.000 1.263 142 P CA 0.174 63.246 63.100 -0.047 0.000 0.813 142 P CB 0.143 31.772 31.700 -0.118 0.000 0.868 143 V N 5.464 125.352 119.914 -0.043 0.000 2.259 143 V HA 0.140 4.252 4.120 -0.014 0.000 0.267 143 V C 0.232 176.267 176.094 -0.098 0.000 1.051 143 V CA -0.553 61.730 62.300 -0.029 0.000 0.830 143 V CB 1.192 33.001 31.823 -0.023 0.000 1.080 143 V HN 0.198 nan 8.190 nan 0.000 0.467 144 V N 7.592 127.439 119.914 -0.112 0.000 2.333 144 V HA 0.310 4.422 4.120 -0.014 0.000 0.274 144 V C -0.678 175.286 176.094 -0.216 0.000 1.028 144 V CA -1.063 61.043 62.300 -0.324 0.000 0.851 144 V CB 1.639 33.140 31.823 -0.537 0.000 1.000 144 V HN 0.696 nan 8.190 nan 0.000 0.456 145 P HA 0.048 nan 4.420 nan 0.000 0.242 145 P C -0.153 177.247 177.300 0.166 0.000 1.197 145 P CA 0.562 63.677 63.100 0.025 0.000 0.765 145 P CB -0.028 31.729 31.700 0.096 0.000 0.936 146 F N -1.244 118.799 119.950 0.155 0.000 2.631 146 F HA 0.686 5.205 4.527 -0.014 0.000 0.328 146 F C -0.502 175.495 175.800 0.328 0.000 1.067 146 F CA -1.925 56.194 58.000 0.198 0.000 0.969 146 F CB 0.252 39.363 39.000 0.185 0.000 1.332 146 F HN -0.409 nan 8.300 nan 0.000 0.490 147 D N 1.156 121.808 120.400 0.421 0.000 2.253 147 D HA 0.475 5.107 4.640 -0.014 0.000 0.249 147 D C -2.488 173.862 176.300 0.084 0.000 1.049 147 D CA -1.076 53.055 54.000 0.219 0.000 0.929 147 D CB 0.866 41.722 40.800 0.093 0.000 1.176 147 D HN 0.294 nan 8.370 nan 0.000 0.437 148 P HA 0.113 nan 4.420 nan 0.000 0.270 148 P C -2.381 174.770 177.300 -0.249 0.000 1.227 148 P CA -0.745 61.929 63.100 -0.709 0.000 0.788 148 P CB -0.184 31.149 31.700 -0.612 0.000 0.926 149 P HA 0.171 nan 4.420 nan 0.000 0.275 149 P C -0.924 176.335 177.300 -0.069 0.000 1.227 149 P CA 0.335 63.299 63.100 -0.226 0.000 0.781 149 P CB 0.503 32.142 31.700 -0.101 0.000 0.906 150 F N 1.029 120.985 119.950 0.010 0.000 2.525 150 F HA 0.567 5.086 4.527 -0.014 0.000 0.346 150 F C 0.266 176.007 175.800 -0.097 0.000 1.072 150 F CA -0.947 57.086 58.000 0.054 0.000 1.033 150 F CB 1.098 40.100 39.000 0.004 0.000 1.324 150 F HN 0.105 nan 8.300 nan 0.000 0.491 151 F N 0.966 121.040 119.950 0.207 0.000 3.034 151 F HA 0.372 4.891 4.527 -0.013 0.000 0.371 151 F C -0.924 174.868 175.800 -0.014 0.000 1.233 151 F CA -0.784 57.220 58.000 0.007 0.000 1.134 151 F CB 1.283 40.256 39.000 -0.045 0.000 1.495 151 F HN -0.075 nan 8.300 nan 0.000 0.563 152 V N 4.944 124.878 119.914 0.034 0.000 2.406 152 V HA 0.458 4.570 4.120 -0.014 0.000 0.272 152 V C -0.331 175.762 176.094 -0.002 0.000 1.043 152 V CA -0.524 61.761 62.300 -0.025 0.000 0.915 152 V CB 1.236 32.986 31.823 -0.122 0.000 0.988 152 V HN 0.552 nan 8.190 nan 0.000 0.466 153 K N 5.506 125.913 120.400 0.010 0.000 2.469 153 K HA 0.567 4.878 4.320 -0.014 0.000 0.254 153 K C -3.058 173.548 176.600 0.010 0.000 0.939 153 K CA -2.003 54.297 56.287 0.022 0.000 0.812 153 K CB 2.404 34.932 32.500 0.047 0.000 1.301 153 K HN 0.268 nan 8.250 nan 0.000 0.433 154 P HA 0.057 nan 4.420 nan 0.000 0.280 154 P C -0.014 177.327 177.300 0.069 0.000 1.244 154 P CA -0.112 63.031 63.100 0.071 0.000 0.784 154 P CB 1.091 32.866 31.700 0.125 0.000 0.913 155 A N 3.727 126.602 122.820 0.091 0.000 2.076 155 A HA -0.200 4.112 4.320 -0.014 0.000 0.220 155 A C 1.349 178.966 177.584 0.055 0.000 1.160 155 A CA 1.828 53.910 52.037 0.074 0.000 0.653 155 A CB -1.044 18.014 19.000 0.096 0.000 0.801 155 A HN 0.693 nan 8.150 nan 0.000 0.455 156 N N -0.313 118.427 118.700 0.067 0.000 2.238 156 N HA 0.027 4.759 4.740 -0.014 0.000 0.222 156 N C 0.127 175.661 175.510 0.040 0.000 1.133 156 N CA 0.629 53.713 53.050 0.057 0.000 0.854 156 N CB -0.852 37.680 38.487 0.075 0.000 1.041 156 N HN 0.326 nan 8.380 nan 0.000 0.510 157 T N -3.063 111.504 114.554 0.022 0.000 2.847 157 T HA 0.776 5.118 4.350 -0.014 0.000 0.279 157 T C 0.532 175.232 174.700 -0.001 0.000 0.984 157 T CA -0.483 61.614 62.100 -0.007 0.000 0.988 157 T CB 1.742 70.580 68.868 -0.050 0.000 1.040 157 T HN 0.243 nan 8.240 nan 0.000 0.528 158 G N -1.364 107.435 108.800 -0.002 0.000 2.690 158 G HA2 0.486 4.438 3.960 -0.014 0.000 0.291 158 G HA3 0.486 4.438 3.960 -0.014 0.000 0.291 158 G C -0.241 174.682 174.900 0.038 0.000 1.403 158 G CA -0.552 44.554 45.100 0.009 0.000 0.864 158 G HN 1.189 nan 8.290 nan 0.000 0.480 159 S N -0.649 115.080 115.700 0.049 0.000 3.521 159 S HA -0.244 4.218 4.470 -0.014 0.000 0.328 159 S C 1.381 176.070 174.600 0.149 0.000 1.165 159 S CA 1.405 59.688 58.200 0.139 0.000 0.941 159 S CB -1.604 61.797 63.200 0.336 0.000 0.951 159 S HN 2.025 nan 8.310 nan 0.000 0.539 160 S N -1.750 113.990 115.700 0.067 0.000 3.402 160 S HA -0.207 4.255 4.470 -0.014 0.000 0.329 160 S C 0.436 175.111 174.600 0.124 0.000 1.194 160 S CA 0.842 59.123 58.200 0.134 0.000 0.951 160 S CB -1.245 62.079 63.200 0.206 0.000 0.975 160 S HN 0.817 nan 8.310 nan 0.000 0.574 161 V N 0.656 120.571 119.914 0.001 0.000 2.521 161 V HA 0.462 4.573 4.120 -0.014 0.000 0.286 161 V C 1.703 177.637 176.094 -0.267 0.000 1.034 161 V CA 0.864 63.047 62.300 -0.196 0.000 1.045 161 V CB 0.491 32.079 31.823 -0.391 0.000 0.974 161 V HN 1.028 nan 8.190 nan 0.000 0.480 162 G N 4.511 113.211 108.800 -0.167 0.000 2.168 162 G HA2 -0.245 3.707 3.960 -0.014 0.000 0.263 162 G HA3 -0.245 3.707 3.960 -0.014 0.000 0.263 162 G C 0.081 175.017 174.900 0.060 0.000 0.977 162 G CA 0.199 45.315 45.100 0.026 0.000 0.659 162 G HN 0.614 nan 8.290 nan 0.000 0.533 163 I N 1.213 121.834 120.570 0.085 0.000 2.396 163 I HA 0.508 4.670 4.170 -0.014 0.000 0.292 163 I C 0.278 176.406 176.117 0.018 0.000 0.999 163 I CA -0.217 61.121 61.300 0.063 0.000 1.310 163 I CB 1.663 39.727 38.000 0.107 0.000 1.404 163 I HN 0.071 nan 8.210 nan 0.000 0.496 164 S N 5.183 120.793 115.700 -0.151 0.000 2.548 164 S HA 0.455 4.917 4.470 -0.014 0.000 0.286 164 S C -0.523 173.717 174.600 -0.600 0.000 1.098 164 S CA -0.769 57.283 58.200 -0.246 0.000 0.930 164 S CB 2.273 65.403 63.200 -0.116 0.000 1.070 164 S HN 0.545 nan 8.310 nan 0.000 0.480 165 R N 2.465 122.556 120.500 -0.682 0.000 2.204 165 R HA 0.501 4.833 4.340 -0.014 0.000 0.341 165 R C -1.334 174.701 176.300 -0.442 0.000 1.035 165 R CA -0.259 55.264 56.100 -0.962 0.000 0.887 165 R CB 0.220 30.070 30.300 -0.749 0.000 1.114 165 R HN 0.440 nan 8.270 nan 0.000 0.473 166 V N 5.167 124.864 119.914 -0.361 0.000 2.432 166 V HA 0.130 4.242 4.120 -0.014 0.000 0.275 166 V C 0.652 176.637 176.094 -0.182 0.000 1.043 166 V CA -0.299 61.902 62.300 -0.165 0.000 0.925 166 V CB 1.554 33.372 31.823 -0.008 0.000 0.985 166 V HN 0.843 nan 8.190 nan 0.000 0.466 167 E N 3.479 123.592 120.200 -0.146 0.000 2.244 167 E HA 0.149 4.491 4.350 -0.014 0.000 0.196 167 E C 0.539 177.053 176.600 -0.144 0.000 0.939 167 E CA 0.395 56.711 56.400 -0.141 0.000 0.884 167 E CB 0.526 30.173 29.700 -0.088 0.000 0.850 167 E HN 0.604 nan 8.360 nan 0.000 0.481 168 R N -0.442 120.002 120.500 -0.093 0.000 2.787 168 R HA 0.326 4.658 4.340 -0.014 0.000 0.271 168 R C 0.566 176.874 176.300 0.013 0.000 0.993 168 R CA -0.493 55.585 56.100 -0.036 0.000 0.993 168 R CB 0.834 31.133 30.300 -0.002 0.000 1.155 168 R HN -0.073 nan 8.270 nan 0.000 0.486 169 F N 1.003 120.912 119.950 -0.069 0.000 2.502 169 F HA -0.115 4.403 4.527 -0.014 0.000 0.298 169 F C 2.174 177.999 175.800 0.043 0.000 1.111 169 F CA 1.163 59.180 58.000 0.028 0.000 1.445 169 F CB 0.348 39.362 39.000 0.025 0.000 1.081 169 F HN 0.529 nan 8.300 nan 0.000 0.558 170 Q N 0.344 120.224 119.800 0.134 0.000 2.187 170 Q HA -0.134 4.198 4.340 -0.014 0.000 0.199 170 Q C 1.297 177.297 176.000 0.000 0.000 0.957 170 Q CA 1.645 57.490 55.803 0.069 0.000 0.857 170 Q CB -0.240 28.534 28.738 0.061 0.000 0.929 170 Q HN 0.226 nan 8.270 nan 0.000 0.453 171 D N -0.436 119.954 120.400 -0.016 0.000 2.349 171 D HA -0.051 4.581 4.640 -0.014 0.000 0.224 171 D C 1.330 177.592 176.300 -0.064 0.000 1.029 171 D CA 0.077 54.056 54.000 -0.036 0.000 0.879 171 D CB 0.157 40.935 40.800 -0.036 0.000 0.906 171 D HN 0.222 nan 8.370 nan 0.000 0.528 172 L N 0.992 122.153 121.223 -0.103 0.000 2.056 172 L HA -0.083 4.248 4.340 -0.014 0.000 0.207 172 L C 2.024 178.801 176.870 -0.156 0.000 1.078 172 L CA 1.712 56.456 54.840 -0.160 0.000 0.749 172 L CB -0.279 41.576 42.059 -0.341 0.000 0.901 172 L HN -0.080 nan 8.230 nan 0.000 0.433 173 E N -0.780 119.347 120.200 -0.122 0.000 2.153 173 E HA -0.222 4.120 4.350 -0.014 0.000 0.194 173 E C 1.979 178.547 176.600 -0.054 0.000 0.988 173 E CA 1.053 57.410 56.400 -0.072 0.000 0.811 173 E CB -0.056 29.622 29.700 -0.037 0.000 0.746 173 E HN 0.624 nan 8.360 nan 0.000 0.466 174 A N 0.604 123.391 122.820 -0.054 0.000 1.970 174 A HA 0.124 4.436 4.320 -0.014 0.000 0.216 174 A C 2.216 179.764 177.584 -0.061 0.000 1.170 174 A CA 1.141 53.153 52.037 -0.041 0.000 0.645 174 A CB -0.222 18.762 19.000 -0.028 0.000 0.816 174 A HN 0.342 nan 8.150 nan 0.000 0.447 175 A N -0.540 122.227 122.820 -0.089 0.000 2.016 175 A HA 0.191 4.503 4.320 -0.014 0.000 0.217 175 A C 2.043 179.516 177.584 -0.184 0.000 1.162 175 A CA 0.916 52.888 52.037 -0.109 0.000 0.662 175 A CB -0.387 18.546 19.000 -0.111 0.000 0.812 175 A HN 0.427 nan 8.150 nan 0.000 0.450 176 L N -0.917 120.156 121.223 -0.249 0.000 2.109 176 L HA -0.102 4.230 4.340 -0.014 0.000 0.207 176 L C 2.979 179.514 176.870 -0.558 0.000 1.086 176 L CA 0.907 55.442 54.840 -0.508 0.000 0.760 176 L CB -0.317 41.493 42.059 -0.415 0.000 0.910 176 L HN 0.424 nan 8.230 nan 0.000 0.437 177 A N -0.340 122.381 122.820 -0.165 0.000 2.015 177 A HA -0.181 4.131 4.320 -0.014 0.000 0.219 177 A C 2.127 179.700 177.584 -0.019 0.000 1.163 177 A CA 1.217 53.263 52.037 0.015 0.000 0.646 177 A CB -0.436 18.588 19.000 0.040 0.000 0.806 177 A HN 0.336 nan 8.150 nan 0.000 0.448 178 L N -0.610 120.579 121.223 -0.058 0.000 2.109 178 L HA 0.106 4.437 4.340 -0.014 0.000 0.207 178 L C 2.522 179.420 176.870 0.047 0.000 1.086 178 L CA 1.936 56.777 54.840 0.001 0.000 0.760 178 L CB -0.574 41.501 42.059 0.026 0.000 0.910 178 L HN 0.281 nan 8.230 nan 0.000 0.437 179 A N -1.046 121.731 122.820 -0.073 0.000 1.968 179 A HA -0.107 4.205 4.320 -0.014 0.000 0.217 179 A C 1.800 179.397 177.584 0.022 0.000 1.169 179 A CA 1.180 53.186 52.037 -0.052 0.000 0.638 179 A CB -0.865 17.971 19.000 -0.273 0.000 0.812 179 A HN 0.433 nan 8.150 nan 0.000 0.446 180 F N 0.077 120.042 119.950 0.025 0.000 2.771 180 F HA 0.112 4.631 4.527 -0.014 0.000 0.299 180 F C 2.148 177.896 175.800 -0.086 0.000 1.177 180 F CA 0.220 58.211 58.000 -0.016 0.000 1.450 180 F CB -0.423 38.561 39.000 -0.027 0.000 1.114 180 F HN 0.178 nan 8.300 nan 0.000 0.587 181 R N -1.752 118.727 120.500 -0.034 0.000 2.275 181 R HA -0.025 4.306 4.340 -0.014 0.000 0.199 181 R C 0.781 176.766 176.300 -0.524 0.000 0.989 181 R CA 0.788 56.685 56.100 -0.339 0.000 1.016 181 R CB -0.012 29.941 30.300 -0.579 0.000 0.918 181 R HN 0.284 nan 8.270 nan 0.000 0.473 182 Y N -1.437 118.892 120.300 0.049 0.000 2.430 182 Y HA 0.292 4.835 4.550 -0.013 0.000 0.254 182 Y C 0.144 176.068 175.900 0.039 0.000 1.088 182 Y CA -0.565 57.549 58.100 0.024 0.000 1.267 182 Y CB 0.845 39.315 38.460 0.015 0.000 1.204 182 Y HN -0.146 nan 8.280 nan 0.000 0.515 183 D N -1.159 119.365 120.400 0.207 0.000 2.622 183 D HA 0.176 4.807 4.640 -0.014 0.000 0.255 183 D C 0.148 176.574 176.300 0.210 0.000 1.246 183 D CA -0.218 53.889 54.000 0.178 0.000 0.795 183 D CB 1.622 42.533 40.800 0.186 0.000 1.369 183 D HN -0.136 nan 8.370 nan 0.000 0.425 184 E N 0.382 120.657 120.200 0.124 0.000 2.478 184 E HA 0.044 4.386 4.350 -0.014 0.000 0.194 184 E C 0.164 176.805 176.600 0.070 0.000 1.045 184 E CA 0.507 56.922 56.400 0.026 0.000 0.868 184 E CB 0.695 30.383 29.700 -0.021 0.000 0.885 184 E HN 0.178 nan 8.360 nan 0.000 0.505 185 K N 0.354 120.886 120.400 0.219 0.000 2.422 185 K HA 0.611 4.923 4.320 -0.014 0.000 0.251 185 K C -1.555 175.236 176.600 0.317 0.000 0.933 185 K CA -0.512 55.937 56.287 0.270 0.000 0.798 185 K CB 2.295 34.889 32.500 0.157 0.000 1.238 185 K HN -0.073 nan 8.250 nan 0.000 0.428 186 A N 2.020 125.027 122.820 0.312 0.000 2.539 186 A HA 0.633 4.945 4.320 -0.014 0.000 0.296 186 A C -1.107 176.543 177.584 0.109 0.000 1.073 186 A CA -0.734 51.375 52.037 0.121 0.000 0.700 186 A CB 1.416 20.333 19.000 -0.139 0.000 1.296 186 A HN 0.430 nan 8.150 nan 0.000 0.405 187 V N -0.805 119.162 119.914 0.089 0.000 2.581 187 V HA 0.832 4.944 4.120 -0.014 0.000 0.303 187 V C -0.536 175.615 176.094 0.095 0.000 1.041 187 V CA -0.732 61.660 62.300 0.154 0.000 0.907 187 V CB 1.338 33.276 31.823 0.192 0.000 0.994 187 V HN 0.678 nan 8.190 nan 0.000 0.442 188 V N 4.035 124.016 119.914 0.112 0.000 2.304 188 V HA 0.453 4.565 4.120 -0.014 0.000 0.278 188 V C 0.096 176.360 176.094 0.282 0.000 1.018 188 V CA -0.246 62.063 62.300 0.016 0.000 0.814 188 V CB 0.692 32.324 31.823 -0.318 0.000 1.021 188 V HN 1.044 nan 8.190 nan 0.000 0.440 189 E N 2.787 123.183 120.200 0.327 0.000 2.250 189 E HA 0.421 4.763 4.350 -0.014 0.000 0.269 189 E C -0.394 176.462 176.600 0.427 0.000 1.018 189 E CA -0.916 55.705 56.400 0.368 0.000 0.873 189 E CB 2.025 31.864 29.700 0.232 0.000 1.134 189 E HN 0.443 nan 8.360 nan 0.000 0.403 190 K N 1.143 121.639 120.400 0.159 0.000 2.297 190 K HA 0.323 4.635 4.320 -0.014 0.000 0.286 190 K C -0.899 175.758 176.600 0.094 0.000 1.053 190 K CA -0.329 56.028 56.287 0.115 0.000 0.940 190 K CB 0.784 33.097 32.500 -0.311 0.000 1.019 190 K HN 0.537 nan 8.250 nan 0.000 0.475 191 A N 5.495 128.437 122.820 0.205 0.000 2.409 191 A HA 0.280 4.592 4.320 -0.014 0.000 0.262 191 A C -0.378 177.202 177.584 -0.007 0.000 1.113 191 A CA -0.447 51.700 52.037 0.184 0.000 0.790 191 A CB 0.048 19.229 19.000 0.301 0.000 1.046 191 A HN 0.778 nan 8.150 nan 0.000 0.496 192 L N 3.231 124.366 121.223 -0.146 0.000 2.257 192 L HA 0.474 4.806 4.340 -0.014 0.000 0.290 192 L C 0.219 177.029 176.870 -0.099 0.000 1.044 192 L CA -0.159 54.575 54.840 -0.175 0.000 0.810 192 L CB 1.423 43.291 42.059 -0.317 0.000 1.193 192 L HN 0.782 nan 8.230 nan 0.000 0.425 193 S N 3.119 118.795 115.700 -0.039 0.000 2.733 193 S HA 0.705 5.167 4.470 -0.014 0.000 0.294 193 S C -2.139 172.458 174.600 -0.005 0.000 1.149 193 S CA -1.067 57.127 58.200 -0.009 0.000 1.034 193 S CB 1.443 64.654 63.200 0.018 0.000 1.015 193 S HN 0.470 nan 8.310 nan 0.000 0.486 194 P HA 0.625 nan 4.420 nan 0.000 0.276 194 P C -1.186 176.102 177.300 -0.020 0.000 1.244 194 P CA -0.611 62.482 63.100 -0.012 0.000 0.801 194 P CB 1.390 33.082 31.700 -0.013 0.000 1.006 195 V N 1.734 121.629 119.914 -0.031 0.000 2.808 195 V HA 0.405 4.516 4.120 -0.014 0.000 0.308 195 V C -0.726 175.370 176.094 0.003 0.000 1.099 195 V CA -0.886 61.399 62.300 -0.025 0.000 0.920 195 V CB 2.227 33.967 31.823 -0.137 0.000 1.014 195 V HN 0.542 nan 8.190 nan 0.000 0.425 196 R N 4.428 124.961 120.500 0.055 0.000 2.294 196 R HA 0.521 4.852 4.340 -0.014 0.000 0.319 196 R C -0.788 175.602 176.300 0.151 0.000 0.984 196 R CA -0.519 55.611 56.100 0.049 0.000 0.861 196 R CB 1.656 31.971 30.300 0.026 0.000 1.104 196 R HN 0.681 nan 8.270 nan 0.000 0.451 197 E N 4.414 124.693 120.200 0.130 0.000 2.081 197 E HA 0.196 4.538 4.350 -0.014 0.000 0.281 197 E C -0.554 176.097 176.600 0.085 0.000 0.986 197 E CA -0.286 56.229 56.400 0.191 0.000 0.796 197 E CB 1.128 30.944 29.700 0.194 0.000 1.085 197 E HN 0.266 nan 8.360 nan 0.000 0.398 198 L N 3.077 124.366 121.223 0.110 0.000 2.282 198 L HA 0.424 4.756 4.340 -0.014 0.000 0.288 198 L C 0.153 177.090 176.870 0.111 0.000 1.033 198 L CA -0.460 54.418 54.840 0.064 0.000 0.807 198 L CB 1.006 43.076 42.059 0.019 0.000 1.209 198 L HN 0.388 nan 8.230 nan 0.000 0.423 199 E N 2.670 122.904 120.200 0.057 0.000 2.234 199 E HA 0.549 4.891 4.350 -0.014 0.000 0.266 199 E C -1.422 175.199 176.600 0.035 0.000 0.877 199 E CA -0.579 55.868 56.400 0.078 0.000 0.758 199 E CB 3.565 33.291 29.700 0.044 0.000 1.170 199 E HN 0.265 nan 8.360 nan 0.000 0.415 200 V N 2.014 121.978 119.914 0.084 0.000 2.656 200 V HA 0.740 4.852 4.120 -0.014 0.000 0.307 200 V C -0.317 175.794 176.094 0.029 0.000 1.051 200 V CA -0.338 61.961 62.300 -0.002 0.000 0.893 200 V CB 1.842 33.660 31.823 -0.007 0.000 0.999 200 V HN 0.731 nan 8.190 nan 0.000 0.426 201 G N 4.692 113.427 108.800 -0.109 0.000 2.400 201 G HA2 0.608 4.560 3.960 -0.014 0.000 0.301 201 G HA3 0.608 4.560 3.960 -0.014 0.000 0.301 201 G C -1.117 173.849 174.900 0.111 0.000 1.154 201 G CA -0.413 44.722 45.100 0.059 0.000 0.852 201 G HN 0.908 nan 8.290 nan 0.000 0.511 202 V N 1.791 121.959 119.914 0.423 0.000 2.823 202 V HA 0.641 4.753 4.120 -0.014 0.000 0.312 202 V C -0.771 175.506 176.094 0.306 0.000 1.072 202 V CA -0.854 61.557 62.300 0.186 0.000 0.937 202 V CB 1.808 33.433 31.823 -0.331 0.000 1.013 202 V HN 0.657 nan 8.190 nan 0.000 0.430 203 L N 2.721 124.030 121.223 0.144 0.000 2.436 203 L HA 1.029 5.360 4.340 -0.014 0.000 0.268 203 L C -0.065 176.814 176.870 0.015 0.000 0.974 203 L CA 0.765 55.638 54.840 0.054 0.000 0.826 203 L CB 1.711 43.664 42.059 -0.177 0.000 1.291 203 L HN 1.107 nan 8.230 nan 0.000 0.406 204 G N 2.640 111.504 108.800 0.106 0.000 2.339 204 G HA2 0.022 3.974 3.960 -0.014 0.000 0.381 204 G HA3 0.022 3.974 3.960 -0.014 0.000 0.381 204 G C -1.769 173.295 174.900 0.274 0.000 1.400 204 G CA -1.050 44.141 45.100 0.151 0.000 1.002 204 G HN 0.533 nan 8.290 nan 0.000 0.633 205 N N 0.821 119.643 118.700 0.204 0.000 2.527 205 N HA 0.496 5.228 4.740 -0.014 0.000 0.236 205 N C 1.446 177.045 175.510 0.149 0.000 0.999 205 N CA 0.553 53.691 53.050 0.146 0.000 0.935 205 N CB 1.425 39.961 38.487 0.082 0.000 1.132 205 N HN 1.179 nan 8.380 nan 0.000 0.511 206 V N 0.998 120.949 119.914 0.062 0.000 0.489 206 V HA -0.363 3.749 4.120 -0.014 0.000 0.092 206 V C 0.043 176.010 176.094 -0.211 0.000 2.367 206 V CA 1.616 63.798 62.300 -0.197 0.000 3.630 206 V CB -1.337 30.236 31.823 -0.416 0.000 0.914 206 V HN 0.536 nan 8.190 nan 0.000 0.957 207 F N 1.717 121.781 119.950 0.191 0.000 2.334 207 F HA 0.708 5.225 4.527 -0.016 0.000 0.367 207 F C 0.879 176.743 175.800 0.108 0.000 1.115 207 F CA 0.321 58.405 58.000 0.139 0.000 1.116 207 F CB 1.068 40.115 39.000 0.078 0.000 1.230 207 F HN 0.226 nan 8.300 nan 0.000 0.484 208 G N 1.696 110.581 108.800 0.141 0.000 2.511 208 G HA2 0.462 4.414 3.960 -0.014 0.000 0.316 208 G HA3 0.462 4.414 3.960 -0.014 0.000 0.316 208 G C -1.420 173.471 174.900 -0.015 0.000 1.210 208 G CA -0.561 44.502 45.100 -0.062 0.000 0.969 208 G HN 0.513 nan 8.290 nan 0.000 0.492 209 E N -0.243 119.951 120.200 -0.011 0.000 2.165 209 E HA 0.541 4.883 4.350 -0.014 0.000 0.266 209 E C -0.150 176.495 176.600 0.074 0.000 0.889 209 E CA -0.775 55.656 56.400 0.052 0.000 0.756 209 E CB 1.463 31.223 29.700 0.100 0.000 1.131 209 E HN 0.580 nan 8.360 nan 0.000 0.411 210 A N 3.093 125.914 122.820 0.001 0.000 2.302 210 A HA 0.473 4.785 4.320 -0.014 0.000 0.285 210 A C 0.121 177.585 177.584 -0.200 0.000 1.105 210 A CA -0.358 51.632 52.037 -0.078 0.000 0.816 210 A CB 0.908 19.854 19.000 -0.090 0.000 1.067 210 A HN 0.689 nan 8.150 nan 0.000 0.489 211 S N 1.419 116.827 115.700 -0.487 0.000 2.730 211 S HA 0.720 5.182 4.470 -0.014 0.000 0.284 211 S C -2.874 171.475 174.600 -0.418 0.000 1.153 211 S CA -1.433 56.307 58.200 -0.766 0.000 0.995 211 S CB 0.738 63.014 63.200 -1.540 0.000 1.058 211 S HN 0.428 nan 8.310 nan 0.000 0.552 212 P HA 0.219 nan 4.420 nan 0.000 0.271 212 P C -0.887 176.282 177.300 -0.219 0.000 1.218 212 P CA -0.446 62.518 63.100 -0.228 0.000 0.780 212 P CB 0.374 31.962 31.700 -0.187 0.000 0.901 213 V N 2.466 122.277 119.914 -0.171 0.000 2.637 213 V HA 0.455 4.567 4.120 -0.014 0.000 0.296 213 V C 1.089 177.108 176.094 -0.125 0.000 1.046 213 V CA 0.371 62.582 62.300 -0.149 0.000 1.066 213 V CB 0.408 32.139 31.823 -0.153 0.000 0.968 213 V HN 0.743 nan 8.190 nan 0.000 0.483 214 G N 3.046 111.783 108.800 -0.104 0.000 2.568 214 G HA2 0.681 4.633 3.960 -0.014 0.000 0.313 214 G HA3 0.681 4.633 3.960 -0.014 0.000 0.313 214 G C -1.251 173.610 174.900 -0.065 0.000 1.227 214 G CA -0.466 44.582 45.100 -0.087 0.000 0.979 214 G HN 0.683 nan 8.290 nan 0.000 0.486 215 E N -0.660 119.501 120.200 -0.066 0.000 2.293 215 E HA 0.559 4.901 4.350 -0.014 0.000 0.270 215 E C -1.369 175.179 176.600 -0.086 0.000 0.879 215 E CA -0.664 55.698 56.400 -0.063 0.000 0.756 215 E CB 2.584 32.247 29.700 -0.061 0.000 1.208 215 E HN 0.238 nan 8.360 nan 0.000 0.428 216 V N 4.056 123.901 119.914 -0.115 0.000 2.448 216 V HA 0.553 4.665 4.120 -0.014 0.000 0.295 216 V C -0.172 175.814 176.094 -0.181 0.000 1.025 216 V CA -0.690 61.493 62.300 -0.194 0.000 0.859 216 V CB 1.450 33.018 31.823 -0.426 0.000 0.988 216 V HN 0.636 nan 8.190 nan 0.000 0.431 217 R N 3.341 123.742 120.500 -0.164 0.000 2.750 217 R HA 0.780 5.112 4.340 -0.014 0.000 0.281 217 R C -1.539 174.675 176.300 -0.144 0.000 0.972 217 R CA -0.681 55.270 56.100 -0.249 0.000 0.912 217 R CB 2.625 32.808 30.300 -0.195 0.000 1.187 217 R HN 0.822 nan 8.270 nan 0.000 0.464 218 Y N -1.842 118.411 120.300 -0.079 0.000 2.705 218 Y HA 0.482 5.024 4.550 -0.014 0.000 0.332 218 Y C -0.764 175.129 175.900 -0.012 0.000 1.221 218 Y CA -1.227 56.849 58.100 -0.040 0.000 1.059 218 Y CB 1.380 39.829 38.460 -0.019 0.000 1.298 218 Y HN 0.265 nan 8.280 nan 0.000 0.459 219 E N 1.065 121.399 120.200 0.222 0.000 3.303 219 E HA 0.682 5.024 4.350 -0.014 0.000 0.215 219 E C -1.257 175.452 176.600 0.181 0.000 1.181 219 E CA -0.172 56.313 56.400 0.142 0.000 0.998 219 E CB 0.972 30.712 29.700 0.067 0.000 1.312 219 E HN 0.873 nan 8.360 nan 0.000 0.412 220 A N 1.369 124.366 122.820 0.296 0.000 2.581 220 A HA 0.611 4.923 4.320 -0.014 0.000 0.290 220 A C -2.254 175.458 177.584 0.213 0.000 1.119 220 A CA -0.942 51.187 52.037 0.154 0.000 0.670 220 A CB 0.871 19.870 19.000 -0.001 0.000 1.280 220 A HN 0.056 nan 8.150 nan 0.000 0.425 221 P HA 0.075 nan 4.420 nan 0.000 0.215 221 P C 0.053 177.623 177.300 0.450 0.000 1.157 221 P CA 1.865 65.112 63.100 0.246 0.000 0.868 221 P CB -0.071 31.768 31.700 0.232 0.000 0.788 222 F N -5.806 114.211 119.950 0.112 0.000 2.754 222 F HA 0.406 4.925 4.527 -0.014 0.000 0.320 222 F C -0.739 174.780 175.800 -0.467 0.000 1.156 222 F CA -1.782 56.224 58.000 0.011 0.000 0.950 222 F CB 0.599 39.777 39.000 0.297 0.000 1.388 222 F HN -0.336 nan 8.300 nan 0.000 0.485 223 Y N 2.866 122.802 120.300 -0.608 0.000 2.530 223 Y HA 0.194 4.735 4.550 -0.015 0.000 0.340 223 Y C -0.241 175.445 175.900 -0.356 0.000 1.247 223 Y CA -1.061 56.625 58.100 -0.690 0.000 1.727 223 Y CB -0.581 37.656 38.460 -0.371 0.000 1.613 223 Y HN 0.690 nan 8.280 nan 0.000 0.464 224 D N 1.180 121.241 120.400 -0.565 0.000 2.466 224 D HA -0.049 4.583 4.640 -0.014 0.000 0.262 224 D C 0.928 177.024 176.300 -0.339 0.000 1.177 224 D CA -0.432 53.262 54.000 -0.511 0.000 1.035 224 D CB 0.302 40.638 40.800 -0.772 0.000 1.105 224 D HN 0.455 nan 8.370 nan 0.000 0.551 225 Y N -0.427 119.717 120.300 -0.260 0.000 2.114 225 Y HA -0.248 4.295 4.550 -0.013 0.000 0.282 225 Y C 2.276 178.092 175.900 -0.140 0.000 1.165 225 Y CA 2.452 60.467 58.100 -0.141 0.000 1.148 225 Y CB 0.026 38.481 38.460 -0.008 0.000 0.972 225 Y HN 0.612 nan 8.280 nan 0.000 0.504 226 E N -1.047 119.185 120.200 0.052 0.000 2.051 226 E HA -0.204 4.137 4.350 -0.014 0.000 0.192 226 E C 1.910 178.445 176.600 -0.109 0.000 0.991 226 E CA 1.991 58.400 56.400 0.015 0.000 0.799 226 E CB -0.124 29.583 29.700 0.012 0.000 0.748 226 E HN 0.494 nan 8.360 nan 0.000 0.449 227 T N 0.830 115.281 114.554 -0.171 0.000 2.867 227 T HA -0.094 4.248 4.350 -0.014 0.000 0.268 227 T C 1.697 176.280 174.700 -0.196 0.000 1.057 227 T CA 1.156 63.181 62.100 -0.125 0.000 1.136 227 T CB -0.055 68.764 68.868 -0.082 0.000 0.874 227 T HN 0.147 nan 8.240 nan 0.000 0.466 228 K N 0.007 120.079 120.400 -0.547 0.000 2.062 228 K HA 0.001 4.313 4.320 -0.014 0.000 0.205 228 K C 1.563 177.538 176.600 -1.041 0.000 1.051 228 K CA 1.288 56.994 56.287 -0.969 0.000 0.941 228 K CB -0.050 31.499 32.500 -1.586 0.000 0.719 228 K HN 0.484 nan 8.250 nan 0.000 0.440 229 Y N 0.141 120.271 120.300 -0.282 0.000 2.444 229 Y HA 0.058 4.599 4.550 -0.015 0.000 0.252 229 Y C 0.743 176.581 175.900 -0.103 0.000 1.091 229 Y CA -0.458 57.509 58.100 -0.221 0.000 1.276 229 Y CB 0.463 38.703 38.460 -0.367 0.000 1.170 229 Y HN -0.109 nan 8.280 nan 0.000 0.517 230 T N 0.116 114.671 114.554 0.001 0.000 2.761 230 T HA 0.298 4.639 4.350 -0.014 0.000 0.296 230 T C -2.668 172.045 174.700 0.022 0.000 0.934 230 T CA -2.202 59.917 62.100 0.033 0.000 1.091 230 T CB 0.982 69.870 68.868 0.034 0.000 0.896 230 T HN -0.167 nan 8.240 nan 0.000 0.515 231 P HA 0.202 nan 4.420 nan 0.000 0.263 231 P C 1.283 178.600 177.300 0.029 0.000 1.175 231 P CA 1.243 64.364 63.100 0.036 0.000 0.761 231 P CB 0.034 31.759 31.700 0.041 0.000 0.794 232 G N 2.989 111.806 108.800 0.028 0.000 2.234 232 G HA2 -0.324 3.628 3.960 -0.014 0.000 0.260 232 G HA3 -0.324 3.628 3.960 -0.014 0.000 0.260 232 G C 1.443 176.360 174.900 0.028 0.000 0.987 232 G CA -0.035 45.080 45.100 0.026 0.000 0.625 232 G HN 0.480 nan 8.290 nan 0.000 0.532 233 R N 0.654 121.172 120.500 0.030 0.000 2.092 233 R HA 0.292 4.624 4.340 -0.014 0.000 0.231 233 R C 1.587 177.928 176.300 0.068 0.000 1.119 233 R CA 1.380 57.505 56.100 0.041 0.000 0.970 233 R CB -0.499 29.818 30.300 0.028 0.000 0.864 233 R HN 0.881 nan 8.270 nan 0.000 0.440 234 A N 1.393 124.254 122.820 0.069 0.000 2.305 234 A HA 0.269 4.581 4.320 -0.014 0.000 0.322 234 A C -0.541 177.059 177.584 0.027 0.000 1.187 234 A CA -0.458 51.627 52.037 0.080 0.000 0.825 234 A CB 0.938 20.022 19.000 0.140 0.000 1.164 234 A HN 0.079 nan 8.150 nan 0.000 0.498 235 E N 2.228 122.425 120.200 -0.004 0.000 2.001 235 E HA 0.244 4.586 4.350 -0.014 0.000 0.279 235 E C -1.001 175.571 176.600 -0.047 0.000 1.045 235 E CA -0.484 55.900 56.400 -0.027 0.000 0.833 235 E CB 0.537 30.212 29.700 -0.042 0.000 1.077 235 E HN 0.420 nan 8.360 nan 0.000 0.397 236 L N 5.998 127.201 121.223 -0.032 0.000 2.302 236 L HA 0.247 4.579 4.340 -0.014 0.000 0.285 236 L C -0.080 176.763 176.870 -0.045 0.000 1.090 236 L CA -0.002 54.814 54.840 -0.040 0.000 0.866 236 L CB -0.251 41.794 42.059 -0.022 0.000 1.244 236 L HN 0.441 nan 8.230 nan 0.000 0.435 237 L N 5.384 126.573 121.223 -0.056 0.000 2.328 237 L HA 0.428 4.759 4.340 -0.014 0.000 0.280 237 L C -0.184 176.648 176.870 -0.063 0.000 1.111 237 L CA -0.142 54.665 54.840 -0.056 0.000 0.909 237 L CB 0.113 42.137 42.059 -0.059 0.000 1.277 237 L HN 0.385 nan 8.230 nan 0.000 0.433 238 I N 4.488 125.020 120.570 -0.063 0.000 2.382 238 I HA 0.393 4.555 4.170 -0.014 0.000 0.286 238 I C -1.587 174.489 176.117 -0.068 0.000 1.002 238 I CA -1.438 59.816 61.300 -0.076 0.000 1.135 238 I CB 1.366 39.313 38.000 -0.088 0.000 1.288 238 I HN 0.415 nan 8.210 nan 0.000 0.448 239 P HA 0.394 nan 4.420 nan 0.000 0.276 239 P C -0.602 176.654 177.300 -0.073 0.000 1.252 239 P CA -0.580 62.471 63.100 -0.081 0.000 0.802 239 P CB 0.947 32.600 31.700 -0.078 0.000 1.035 240 A N 3.046 125.818 122.820 -0.080 0.000 2.492 240 A HA 0.282 4.594 4.320 -0.014 0.000 0.254 240 A C -1.584 175.962 177.584 -0.065 0.000 1.091 240 A CA -1.044 50.949 52.037 -0.073 0.000 0.768 240 A CB -0.864 18.088 19.000 -0.080 0.000 1.028 240 A HN 0.427 nan 8.150 nan 0.000 0.498 241 P HA 0.223 nan 4.420 nan 0.000 0.231 241 P C -0.837 176.435 177.300 -0.048 0.000 1.756 241 P CA 0.372 63.442 63.100 -0.050 0.000 0.990 241 P CB -0.883 30.789 31.700 -0.046 0.000 1.973 242 L N -2.624 118.568 121.223 -0.052 0.000 2.301 242 L HA 0.642 4.974 4.340 -0.014 0.000 0.249 242 L C -0.090 176.750 176.870 -0.051 0.000 1.069 242 L CA -1.350 53.460 54.840 -0.050 0.000 0.865 242 L CB 0.702 42.728 42.059 -0.054 0.000 1.467 242 L HN -0.230 nan 8.230 nan 0.000 0.419 243 D N 0.632 121.003 120.400 -0.049 0.000 2.487 243 D HA 0.073 4.705 4.640 -0.014 0.000 0.243 243 D C -1.739 174.528 176.300 -0.056 0.000 1.154 243 D CA -0.893 53.078 54.000 -0.047 0.000 0.876 243 D CB 1.650 42.424 40.800 -0.043 0.000 1.161 243 D HN 0.376 nan 8.370 nan 0.000 0.478 244 P HA -0.078 nan 4.420 nan 0.000 0.223 244 P C 1.112 178.376 177.300 -0.061 0.000 1.144 244 P CA 0.816 63.882 63.100 -0.057 0.000 0.783 244 P CB 0.208 31.880 31.700 -0.047 0.000 0.771 245 G N -0.710 108.056 108.800 -0.057 0.000 2.396 245 G HA2 -0.172 3.780 3.960 -0.014 0.000 0.214 245 G HA3 -0.172 3.780 3.960 -0.014 0.000 0.214 245 G C 1.414 176.270 174.900 -0.073 0.000 1.166 245 G CA 1.271 46.337 45.100 -0.057 0.000 0.793 245 G HN 0.336 nan 8.290 nan 0.000 0.533 246 T N -1.952 112.554 114.554 -0.080 0.000 3.088 246 T HA 0.055 4.397 4.350 -0.014 0.000 0.259 246 T C 1.988 176.605 174.700 -0.138 0.000 1.122 246 T CA 1.067 63.106 62.100 -0.103 0.000 1.095 246 T CB 0.199 69.013 68.868 -0.089 0.000 0.930 246 T HN 0.242 nan 8.240 nan 0.000 0.508 247 Q N 0.716 120.443 119.800 -0.122 0.000 2.187 247 Q HA -0.074 4.258 4.340 -0.014 0.000 0.199 247 Q C 1.914 177.826 176.000 -0.146 0.000 0.957 247 Q CA 1.009 56.729 55.803 -0.138 0.000 0.857 247 Q CB 0.051 28.724 28.738 -0.108 0.000 0.929 247 Q HN 0.544 nan 8.270 nan 0.000 0.453 248 E N -0.271 119.858 120.200 -0.117 0.000 2.112 248 E HA -0.057 4.285 4.350 -0.014 0.000 0.190 248 E C 1.913 178.444 176.600 -0.115 0.000 0.979 248 E CA 1.240 57.579 56.400 -0.102 0.000 0.814 248 E CB -0.073 29.583 29.700 -0.073 0.000 0.762 248 E HN 0.320 nan 8.360 nan 0.000 0.460 249 T N 1.209 115.685 114.554 -0.129 0.000 2.915 249 T HA -0.063 4.279 4.350 -0.014 0.000 0.269 249 T C 2.129 176.697 174.700 -0.220 0.000 1.071 249 T CA 0.690 62.709 62.100 -0.135 0.000 1.132 249 T CB -0.057 68.740 68.868 -0.119 0.000 0.878 249 T HN -0.048 nan 8.240 nan 0.000 0.479 250 V N 1.479 121.189 119.914 -0.341 0.000 2.379 250 V HA -0.175 3.937 4.120 -0.014 0.000 0.245 250 V C 2.599 178.438 176.094 -0.426 0.000 1.044 250 V CA 1.574 63.474 62.300 -0.666 0.000 1.036 250 V CB -0.572 30.844 31.823 -0.679 0.000 0.664 250 V HN 0.493 nan 8.190 nan 0.000 0.453 251 Q N -0.378 119.283 119.800 -0.231 0.000 2.119 251 Q HA -0.224 4.108 4.340 -0.014 0.000 0.201 251 Q C 2.266 178.238 176.000 -0.048 0.000 0.972 251 Q CA 1.722 57.455 55.803 -0.117 0.000 0.847 251 Q CB -0.145 28.529 28.738 -0.108 0.000 0.903 251 Q HN 0.694 nan 8.270 nan 0.000 0.433 252 E N 0.576 120.745 120.200 -0.051 0.000 2.047 252 E HA -0.150 4.191 4.350 -0.014 0.000 0.191 252 E C 1.994 178.620 176.600 0.043 0.000 0.987 252 E CA 0.801 57.199 56.400 -0.004 0.000 0.799 252 E CB -0.025 29.665 29.700 -0.016 0.000 0.752 252 E HN 0.300 nan 8.360 nan 0.000 0.449 253 L N 0.437 121.695 121.223 0.058 0.000 2.201 253 L HA -0.120 4.212 4.340 -0.014 0.000 0.212 253 L C 2.464 179.493 176.870 0.265 0.000 1.105 253 L CA 0.646 55.587 54.840 0.167 0.000 0.775 253 L CB -0.302 41.904 42.059 0.245 0.000 0.913 253 L HN 0.148 nan 8.230 nan 0.000 0.440 254 A N 0.183 123.185 122.820 0.303 0.000 1.873 254 A HA -0.120 4.192 4.320 -0.014 0.000 0.215 254 A C 2.182 179.867 177.584 0.169 0.000 1.186 254 A CA 1.171 53.384 52.037 0.293 0.000 0.616 254 A CB -0.575 18.587 19.000 0.269 0.000 0.823 254 A HN 0.339 nan 8.150 nan 0.000 0.442 255 L N -0.698 120.588 121.223 0.105 0.000 2.141 255 L HA -0.138 4.194 4.340 -0.014 0.000 0.209 255 L C 2.594 179.540 176.870 0.127 0.000 1.094 255 L CA 1.654 56.545 54.840 0.085 0.000 0.763 255 L CB -0.397 41.691 42.059 0.049 0.000 0.908 255 L HN 0.458 nan 8.230 nan 0.000 0.437 256 K N 0.627 121.094 120.400 0.110 0.000 2.062 256 K HA -0.135 4.177 4.320 -0.014 0.000 0.205 256 K C 2.194 178.844 176.600 0.083 0.000 1.051 256 K CA 1.198 57.539 56.287 0.090 0.000 0.941 256 K CB -0.023 32.524 32.500 0.078 0.000 0.719 256 K HN 0.233 nan 8.250 nan 0.000 0.440 257 A N 0.290 123.169 122.820 0.099 0.000 1.902 257 A HA -0.192 4.119 4.320 -0.014 0.000 0.217 257 A C 2.028 179.657 177.584 0.075 0.000 1.181 257 A CA 1.272 53.347 52.037 0.065 0.000 0.623 257 A CB -0.868 18.159 19.000 0.045 0.000 0.818 257 A HN 0.527 nan 8.150 nan 0.000 0.443 258 Y N 0.370 120.659 120.300 -0.019 0.000 2.181 258 Y HA -0.202 4.339 4.550 -0.014 0.000 0.288 258 Y C 2.474 178.322 175.900 -0.086 0.000 1.146 258 Y CA 2.342 60.421 58.100 -0.034 0.000 1.164 258 Y CB -0.062 38.396 38.460 -0.002 0.000 0.982 258 Y HN 0.267 nan 8.280 nan 0.000 0.515 259 K N -0.594 119.838 120.400 0.055 0.000 2.062 259 K HA -0.117 4.195 4.320 -0.014 0.000 0.205 259 K C 1.941 178.466 176.600 -0.126 0.000 1.051 259 K CA 1.461 57.675 56.287 -0.121 0.000 0.941 259 K CB -0.320 32.115 32.500 -0.108 0.000 0.719 259 K HN 0.234 nan 8.250 nan 0.000 0.440 260 V N 1.764 121.643 119.914 -0.059 0.000 2.343 260 V HA -0.229 3.883 4.120 -0.014 0.000 0.247 260 V C 2.146 178.197 176.094 -0.071 0.000 1.051 260 V CA 1.503 63.774 62.300 -0.048 0.000 1.036 260 V CB -0.274 31.540 31.823 -0.015 0.000 0.654 260 V HN 0.297 nan 8.190 nan 0.000 0.451 261 L N 0.341 121.507 121.223 -0.095 0.000 2.599 261 L HA 0.273 4.605 4.340 -0.014 0.000 0.230 261 L C 1.652 178.426 176.870 -0.160 0.000 1.141 261 L CA 0.740 55.512 54.840 -0.114 0.000 0.877 261 L CB -0.674 41.315 42.059 -0.117 0.000 1.009 261 L HN 0.531 nan 8.230 nan 0.000 0.447 262 G N 0.902 109.584 108.800 -0.198 0.000 2.305 262 G HA2 -0.251 3.701 3.960 -0.014 0.000 0.287 262 G HA3 -0.251 3.701 3.960 -0.014 0.000 0.287 262 G C 0.202 174.929 174.900 -0.289 0.000 1.036 262 G CA 0.193 45.159 45.100 -0.224 0.000 0.887 262 G HN 0.134 nan 8.290 nan 0.000 0.505 263 V N -0.089 119.535 119.914 -0.483 0.000 2.637 263 V HA 0.393 4.504 4.120 -0.014 0.000 0.296 263 V C 1.108 176.860 176.094 -0.569 0.000 1.046 263 V CA 0.145 62.077 62.300 -0.613 0.000 1.066 263 V CB 1.020 32.254 31.823 -0.981 0.000 0.968 263 V HN 0.497 nan 8.190 nan 0.000 0.483 264 R N 2.114 122.443 120.500 -0.285 0.000 2.711 264 R HA 0.651 4.983 4.340 -0.014 0.000 0.284 264 R C 1.133 177.418 176.300 -0.025 0.000 0.968 264 R CA 0.158 56.185 56.100 -0.122 0.000 0.924 264 R CB 1.723 31.946 30.300 -0.128 0.000 1.162 264 R HN 0.970 nan 8.270 nan 0.000 0.465 265 G N 1.954 110.790 108.800 0.061 0.000 5.452 265 G HA2 -0.359 3.593 3.960 -0.014 0.000 0.310 265 G HA3 -0.359 3.593 3.960 -0.014 0.000 0.310 265 G C -0.020 174.988 174.900 0.181 0.000 1.392 265 G CA 0.801 45.940 45.100 0.065 0.000 0.942 265 G HN 0.622 nan 8.290 nan 0.000 0.776 266 M N -1.608 118.114 119.600 0.203 0.000 2.721 266 M HA 0.836 5.307 4.480 -0.014 0.000 0.271 266 M C -0.871 175.585 176.300 0.261 0.000 1.259 266 M CA -0.341 55.111 55.300 0.252 0.000 0.835 266 M CB 2.098 34.743 32.600 0.074 0.000 1.689 266 M HN 2.299 nan 8.290 nan 0.000 0.470 267 A N 1.190 124.165 122.820 0.259 0.000 2.586 267 A HA 0.708 5.020 4.320 -0.014 0.000 0.296 267 A C -1.948 175.770 177.584 0.223 0.000 1.040 267 A CA -0.766 51.391 52.037 0.201 0.000 0.701 267 A CB 1.762 20.972 19.000 0.350 0.000 1.277 267 A HN 0.875 nan 8.150 nan 0.000 0.413 268 R N 1.985 122.555 120.500 0.118 0.000 2.337 268 R HA 0.562 4.894 4.340 -0.014 0.000 0.319 268 R C -1.429 174.918 176.300 0.078 0.000 0.954 268 R CA -0.295 55.913 56.100 0.179 0.000 0.840 268 R CB 1.247 31.655 30.300 0.179 0.000 1.164 268 R HN 0.613 nan 8.270 nan 0.000 0.472 269 V N 4.376 124.343 119.914 0.088 0.000 2.385 269 V HA 0.179 4.291 4.120 -0.014 0.000 0.269 269 V C -0.101 175.957 176.094 -0.060 0.000 1.043 269 V CA -0.680 61.602 62.300 -0.029 0.000 0.906 269 V CB 1.204 33.041 31.823 0.023 0.000 0.995 269 V HN 0.610 nan 8.190 nan 0.000 0.467 270 D N 4.353 124.611 120.400 -0.236 0.000 2.225 270 D HA 0.602 5.233 4.640 -0.014 0.000 0.248 270 D C -0.516 175.474 176.300 -0.516 0.000 1.096 270 D CA 0.188 54.042 54.000 -0.243 0.000 0.863 270 D CB 1.408 42.054 40.800 -0.256 0.000 1.156 270 D HN 0.323 nan 8.370 nan 0.000 0.450 271 F N 0.830 120.600 119.950 -0.300 0.000 2.611 271 F HA 0.539 5.057 4.527 -0.015 0.000 0.324 271 F C -0.407 175.225 175.800 -0.280 0.000 1.061 271 F CA -0.987 56.843 58.000 -0.282 0.000 0.954 271 F CB 1.375 40.315 39.000 -0.101 0.000 1.301 271 F HN 0.074 nan 8.300 nan 0.000 0.482 272 F N 2.291 122.423 119.950 0.303 0.000 2.507 272 F HA 0.467 4.986 4.527 -0.013 0.000 0.328 272 F C -0.627 175.327 175.800 0.257 0.000 1.136 272 F CA -1.116 57.012 58.000 0.214 0.000 0.930 272 F CB 1.591 40.682 39.000 0.152 0.000 1.166 272 F HN 0.127 nan 8.300 nan 0.000 0.436 273 L N 3.713 125.157 121.223 0.368 0.000 2.276 273 L HA 0.792 5.124 4.340 -0.014 0.000 0.286 273 L C -0.720 176.269 176.870 0.199 0.000 1.024 273 L CA -0.484 54.492 54.840 0.226 0.000 0.826 273 L CB 0.856 42.983 42.059 0.113 0.000 1.211 273 L HN 0.753 nan 8.230 nan 0.000 0.422 274 A N 3.797 126.762 122.820 0.242 0.000 2.410 274 A HA 0.452 4.763 4.320 -0.014 0.000 0.289 274 A C 0.072 177.753 177.584 0.162 0.000 1.200 274 A CA -0.345 51.801 52.037 0.182 0.000 0.751 274 A CB 0.552 19.660 19.000 0.180 0.000 1.161 274 A HN 0.865 nan 8.150 nan 0.000 0.459 275 E N 1.425 121.678 120.200 0.088 0.000 2.252 275 E HA -0.254 4.088 4.350 -0.014 0.000 0.218 275 E C 1.186 177.814 176.600 0.048 0.000 1.253 275 E CA 1.434 57.870 56.400 0.060 0.000 0.705 275 E CB -1.364 28.372 29.700 0.061 0.000 1.172 275 E HN 2.273 nan 8.360 nan 0.000 0.369 276 G N -0.257 108.564 108.800 0.034 0.000 2.320 276 G HA2 -0.390 3.562 3.960 -0.014 0.000 0.242 276 G HA3 -0.390 3.562 3.960 -0.014 0.000 0.242 276 G C 0.196 175.087 174.900 -0.015 0.000 1.033 276 G CA 0.474 45.578 45.100 0.006 0.000 0.620 276 G HN 0.349 nan 8.290 nan 0.000 0.517 277 E N 0.285 120.481 120.200 -0.007 0.000 2.289 277 E HA 0.635 4.977 4.350 -0.014 0.000 0.278 277 E C -0.180 176.315 176.600 -0.176 0.000 1.032 277 E CA -0.533 55.787 56.400 -0.133 0.000 0.854 277 E CB 1.032 30.625 29.700 -0.177 0.000 1.046 277 E HN 0.283 nan 8.360 nan 0.000 0.409 278 L N 4.984 126.047 121.223 -0.268 0.000 2.307 278 L HA 0.425 4.757 4.340 -0.014 0.000 0.282 278 L C -1.504 175.214 176.870 -0.254 0.000 1.051 278 L CA -0.245 54.524 54.840 -0.119 0.000 0.804 278 L CB 0.392 42.409 42.059 -0.069 0.000 1.197 278 L HN 0.526 nan 8.230 nan 0.000 0.431 279 Y N 4.183 124.625 120.300 0.237 0.000 2.492 279 Y HA 0.495 5.036 4.550 -0.014 0.000 0.346 279 Y C -0.543 175.430 175.900 0.121 0.000 0.997 279 Y CA -0.735 57.479 58.100 0.190 0.000 1.025 279 Y CB 1.859 40.446 38.460 0.212 0.000 1.263 279 Y HN 0.403 nan 8.280 nan 0.000 0.454 280 L N 2.789 124.059 121.223 0.079 0.000 2.276 280 L HA 0.346 4.677 4.340 -0.014 0.000 0.286 280 L C 0.471 177.128 176.870 -0.356 0.000 1.061 280 L CA -0.085 54.522 54.840 -0.388 0.000 0.807 280 L CB 0.878 42.683 42.059 -0.424 0.000 1.177 280 L HN 0.824 nan 8.230 nan 0.000 0.429 281 N N 2.760 121.111 118.700 -0.582 0.000 2.255 281 N HA 0.006 4.738 4.740 -0.014 0.000 0.192 281 N C -0.466 174.819 175.510 -0.374 0.000 1.049 281 N CA 1.242 53.980 53.050 -0.520 0.000 0.886 281 N CB 0.383 38.335 38.487 -0.892 0.000 1.064 281 N HN 0.770 nan 8.380 nan 0.000 0.457 282 E N -1.579 118.394 120.200 -0.378 0.000 2.447 282 E HA 0.495 4.836 4.350 -0.014 0.000 0.279 282 E C -1.711 174.749 176.600 -0.232 0.000 1.053 282 E CA -0.847 55.396 56.400 -0.263 0.000 0.840 282 E CB 1.035 30.623 29.700 -0.186 0.000 1.409 282 E HN 0.008 nan 8.360 nan 0.000 0.461 283 L N 1.200 122.333 121.223 -0.150 0.000 2.362 283 L HA 0.505 4.837 4.340 -0.014 0.000 0.271 283 L C -0.997 175.841 176.870 -0.053 0.000 1.002 283 L CA -0.633 54.156 54.840 -0.086 0.000 0.818 283 L CB 1.928 43.953 42.059 -0.056 0.000 1.298 283 L HN 0.474 nan 8.230 nan 0.000 0.420 284 N N 0.449 119.133 118.700 -0.025 0.000 2.483 284 N HA 0.224 4.956 4.740 -0.014 0.000 0.267 284 N C 0.691 176.202 175.510 0.002 0.000 0.998 284 N CA -0.054 52.988 53.050 -0.014 0.000 0.918 284 N CB 2.093 40.563 38.487 -0.028 0.000 1.215 284 N HN 0.766 nan 8.380 nan 0.000 0.500 285 T N -1.229 113.338 114.554 0.021 0.000 2.904 285 T HA 0.052 4.394 4.350 -0.014 0.000 0.267 285 T C 0.950 175.689 174.700 0.065 0.000 1.059 285 T CA 0.901 63.020 62.100 0.032 0.000 1.137 285 T CB 0.224 69.109 68.868 0.028 0.000 0.879 285 T HN 0.308 nan 8.240 nan 0.000 0.467 286 I N 3.790 124.432 120.570 0.121 0.000 2.621 286 I HA 0.414 4.576 4.170 -0.014 0.000 0.276 286 I C -2.645 173.629 176.117 0.263 0.000 1.118 286 I CA -3.337 58.109 61.300 0.242 0.000 1.159 286 I CB 0.637 38.810 38.000 0.289 0.000 1.357 286 I HN 0.125 nan 8.210 nan 0.000 0.513 287 P HA 0.205 nan 4.420 nan 0.000 0.276 287 P C 0.380 177.682 177.300 0.003 0.000 1.261 287 P CA -0.064 62.997 63.100 -0.065 0.000 0.800 287 P CB 1.279 32.843 31.700 -0.226 0.000 1.066 288 G N -0.284 108.428 108.800 -0.147 0.000 2.544 288 G HA2 0.257 4.209 3.960 -0.014 0.000 0.242 288 G HA3 0.257 4.209 3.960 -0.014 0.000 0.242 288 G C -0.699 174.189 174.900 -0.020 0.000 1.247 288 G CA -0.294 44.795 45.100 -0.019 0.000 0.840 288 G HN 0.382 nan 8.290 nan 0.000 0.578 289 F N 0.327 120.395 119.950 0.196 0.000 2.810 289 F HA 0.214 4.730 4.527 -0.018 0.000 0.353 289 F C 1.503 177.442 175.800 0.231 0.000 1.227 289 F CA -0.437 57.710 58.000 0.244 0.000 1.210 289 F CB 0.464 39.637 39.000 0.289 0.000 1.039 289 F HN 0.566 nan 8.300 nan 0.000 0.509 290 T N -3.112 111.612 114.554 0.283 0.000 2.788 290 T HA 0.206 4.548 4.350 -0.014 0.000 0.287 290 T C -1.584 173.243 174.700 0.212 0.000 1.007 290 T CA -1.501 60.730 62.100 0.219 0.000 1.005 290 T CB 1.282 70.265 68.868 0.190 0.000 1.012 290 T HN -0.140 nan 8.240 nan 0.000 0.530 291 P HA -0.003 nan 4.420 nan 0.000 0.221 291 P C 1.189 178.563 177.300 0.125 0.000 1.145 291 P CA 0.995 64.190 63.100 0.158 0.000 0.795 291 P CB -0.098 31.677 31.700 0.124 0.000 0.775 292 T N -6.146 108.480 114.554 0.120 0.000 3.134 292 T HA 0.243 4.585 4.350 -0.014 0.000 0.260 292 T C 0.697 175.435 174.700 0.062 0.000 1.027 292 T CA -0.298 61.848 62.100 0.076 0.000 0.913 292 T CB -0.397 68.496 68.868 0.043 0.000 1.046 292 T HN -0.187 nan 8.240 nan 0.000 0.553 293 S N 1.636 117.386 115.700 0.084 0.000 2.580 293 S HA 0.407 4.869 4.470 -0.014 0.000 0.274 293 S C 0.963 175.564 174.600 0.003 0.000 1.329 293 S CA -0.647 57.581 58.200 0.047 0.000 1.036 293 S CB 1.177 64.404 63.200 0.044 0.000 0.919 293 S HN 0.260 nan 8.310 nan 0.000 0.515 294 M N 2.533 122.133 119.600 0.000 0.000 2.248 294 M HA 0.082 4.554 4.480 -0.014 0.000 0.265 294 M C 1.529 177.795 176.300 -0.055 0.000 1.079 294 M CA 1.332 56.623 55.300 -0.016 0.000 1.150 294 M CB -0.795 31.817 32.600 0.020 0.000 1.366 294 M HN 0.835 nan 8.290 nan 0.000 0.433 295 Y N 1.934 122.119 120.300 -0.192 0.000 2.069 295 Y HA -0.202 4.339 4.550 -0.015 0.000 0.278 295 Y C -0.861 174.920 175.900 -0.198 0.000 1.175 295 Y CA 2.712 60.684 58.100 -0.214 0.000 1.134 295 Y CB -1.669 36.590 38.460 -0.335 0.000 0.965 295 Y HN 0.251 nan 8.280 nan 0.000 0.498 296 P HA -0.094 nan 4.420 nan 0.000 0.225 296 P C 1.010 178.115 177.300 -0.324 0.000 1.156 296 P CA 1.557 64.386 63.100 -0.451 0.000 0.787 296 P CB -0.082 31.127 31.700 -0.819 0.000 0.802 297 R N -0.478 119.888 120.500 -0.223 0.000 2.115 297 R HA 0.074 4.405 4.340 -0.014 0.000 0.226 297 R C 2.545 178.749 176.300 -0.160 0.000 1.100 297 R CA 0.746 56.759 56.100 -0.144 0.000 0.980 297 R CB -0.674 29.573 30.300 -0.088 0.000 0.875 297 R HN 0.232 nan 8.270 nan 0.000 0.445 298 L N -0.783 120.306 121.223 -0.224 0.000 2.056 298 L HA -0.125 4.207 4.340 -0.014 0.000 0.207 298 L C 1.818 178.454 176.870 -0.390 0.000 1.078 298 L CA 1.201 55.855 54.840 -0.309 0.000 0.749 298 L CB -0.235 41.590 42.059 -0.391 0.000 0.901 298 L HN 0.092 nan 8.230 nan 0.000 0.433 299 F N -0.045 119.715 119.950 -0.316 0.000 2.456 299 F HA -0.111 4.411 4.527 -0.008 0.000 0.298 299 F C 2.501 178.195 175.800 -0.177 0.000 1.104 299 F CA 0.898 58.739 58.000 -0.265 0.000 1.435 299 F CB -0.126 38.667 39.000 -0.345 0.000 1.078 299 F HN 0.083 nan 8.300 nan 0.000 0.546 300 E N 0.181 120.366 120.200 -0.025 0.000 2.106 300 E HA -0.136 4.206 4.350 -0.014 0.000 0.192 300 E C 2.168 178.753 176.600 -0.026 0.000 0.984 300 E CA 0.989 57.377 56.400 -0.020 0.000 0.806 300 E CB -0.081 29.594 29.700 -0.042 0.000 0.750 300 E HN 0.260 nan 8.360 nan 0.000 0.458 301 A N -0.117 122.663 122.820 -0.067 0.000 2.206 301 A HA 0.120 4.432 4.320 -0.014 0.000 0.211 301 A C 1.924 179.463 177.584 -0.075 0.000 1.158 301 A CA 0.868 52.862 52.037 -0.072 0.000 0.761 301 A CB -0.132 18.810 19.000 -0.097 0.000 0.801 301 A HN 0.329 nan 8.150 nan 0.000 0.473 302 G N -2.092 106.664 108.800 -0.073 0.000 3.233 302 G HA2 0.393 4.344 3.960 -0.014 0.000 0.234 302 G HA3 0.393 4.344 3.960 -0.014 0.000 0.234 302 G C 1.042 175.950 174.900 0.013 0.000 1.137 302 G CA 0.391 45.458 45.100 -0.055 0.000 0.763 302 G HN 1.457 nan 8.290 nan 0.000 0.549 303 G N -0.979 107.832 108.800 0.018 0.000 2.176 303 G HA2 -0.245 3.707 3.960 -0.014 0.000 0.253 303 G HA3 -0.245 3.707 3.960 -0.014 0.000 0.253 303 G C 0.174 175.104 174.900 0.049 0.000 0.979 303 G CA 0.180 45.298 45.100 0.029 0.000 0.641 303 G HN 0.810 nan 8.290 nan 0.000 0.530 304 V N 1.781 121.745 119.914 0.083 0.000 2.277 304 V HA 0.731 4.843 4.120 -0.014 0.000 0.269 304 V C 1.004 177.135 176.094 0.062 0.000 1.036 304 V CA -0.417 61.931 62.300 0.080 0.000 0.821 304 V CB 0.538 32.433 31.823 0.120 0.000 1.052 304 V HN 0.987 nan 8.190 nan 0.000 0.462 305 A N 3.511 126.363 122.820 0.054 0.000 2.409 305 A HA 0.275 4.587 4.320 -0.014 0.000 0.246 305 A C 0.987 178.634 177.584 0.105 0.000 1.099 305 A CA 0.172 52.252 52.037 0.071 0.000 0.789 305 A CB 0.065 19.111 19.000 0.077 0.000 1.053 305 A HN 0.826 nan 8.150 nan 0.000 0.503 306 Y N 0.556 120.845 120.300 -0.018 0.000 2.128 306 Y HA -0.151 4.383 4.550 -0.026 0.000 0.284 306 Y C -0.526 175.391 175.900 0.029 0.000 1.154 306 Y CA 2.314 60.387 58.100 -0.045 0.000 1.149 306 Y CB -0.595 37.671 38.460 -0.323 0.000 0.976 306 Y HN 0.491 nan 8.280 nan 0.000 0.505 307 P HA -0.150 nan 4.420 nan 0.000 0.219 307 P C 1.030 178.375 177.300 0.074 0.000 1.150 307 P CA 1.721 64.903 63.100 0.137 0.000 0.814 307 P CB 0.065 31.808 31.700 0.071 0.000 0.787 308 E N -0.280 119.961 120.200 0.068 0.000 2.107 308 E HA -0.142 4.200 4.350 -0.014 0.000 0.191 308 E C 1.758 178.375 176.600 0.030 0.000 0.982 308 E CA 0.709 57.127 56.400 0.029 0.000 0.809 308 E CB -1.132 28.582 29.700 0.023 0.000 0.756 308 E HN -0.001 nan 8.360 nan 0.000 0.459 309 L N 0.109 121.360 121.223 0.047 0.000 2.046 309 L HA -0.056 4.276 4.340 -0.014 0.000 0.208 309 L C 2.035 178.974 176.870 0.115 0.000 1.077 309 L CA 1.649 56.491 54.840 0.004 0.000 0.747 309 L CB -0.389 41.666 42.059 -0.006 0.000 0.896 309 L HN 0.257 nan 8.230 nan 0.000 0.432 310 L N -0.912 120.439 121.223 0.212 0.000 2.156 310 L HA -0.128 4.204 4.340 -0.014 0.000 0.208 310 L C 2.740 179.738 176.870 0.213 0.000 1.095 310 L CA 1.126 56.127 54.840 0.268 0.000 0.770 310 L CB -0.505 41.737 42.059 0.306 0.000 0.914 310 L HN 0.281 nan 8.230 nan 0.000 0.439 311 R N 0.357 120.934 120.500 0.129 0.000 2.092 311 R HA -0.126 4.206 4.340 -0.014 0.000 0.231 311 R C 2.406 178.800 176.300 0.157 0.000 1.119 311 R CA 1.156 57.337 56.100 0.135 0.000 0.970 311 R CB 0.030 30.311 30.300 -0.032 0.000 0.864 311 R HN 0.164 nan 8.270 nan 0.000 0.440 312 R N -0.096 120.452 120.500 0.079 0.000 2.115 312 R HA -0.005 4.327 4.340 -0.014 0.000 0.230 312 R C 2.148 178.467 176.300 0.032 0.000 1.111 312 R CA 0.982 57.106 56.100 0.040 0.000 0.976 312 R CB -0.090 30.196 30.300 -0.023 0.000 0.870 312 R HN 0.237 nan 8.270 nan 0.000 0.445 313 L N -0.449 120.796 121.223 0.037 0.000 2.109 313 L HA -0.130 4.201 4.340 -0.014 0.000 0.207 313 L C 2.036 178.862 176.870 -0.073 0.000 1.086 313 L CA 0.836 55.653 54.840 -0.038 0.000 0.760 313 L CB -0.212 41.794 42.059 -0.089 0.000 0.910 313 L HN 0.053 nan 8.230 nan 0.000 0.437 314 V N -0.327 119.606 119.914 0.030 0.000 2.515 314 V HA -0.223 3.889 4.120 -0.014 0.000 0.250 314 V C 2.238 178.347 176.094 0.025 0.000 1.058 314 V CA 1.553 63.882 62.300 0.047 0.000 1.064 314 V CB -0.402 31.554 31.823 0.222 0.000 0.675 314 V HN 0.452 nan 8.190 nan 0.000 0.461 315 E N 0.067 120.306 120.200 0.064 0.000 2.107 315 E HA -0.099 4.243 4.350 -0.014 0.000 0.191 315 E C 2.176 178.778 176.600 0.004 0.000 0.982 315 E CA 0.876 57.302 56.400 0.043 0.000 0.809 315 E CB -0.120 29.624 29.700 0.072 0.000 0.756 315 E HN 0.491 nan 8.360 nan 0.000 0.459 316 L N 0.527 121.744 121.223 -0.009 0.000 2.275 316 L HA -0.091 4.240 4.340 -0.014 0.000 0.215 316 L C 2.435 179.263 176.870 -0.069 0.000 1.119 316 L CA 0.626 55.451 54.840 -0.024 0.000 0.790 316 L CB -0.265 41.787 42.059 -0.012 0.000 0.919 316 L HN 0.131 nan 8.230 nan 0.000 0.443 317 A N -0.021 122.740 122.820 -0.098 0.000 1.929 317 A HA -0.079 4.233 4.320 -0.014 0.000 0.216 317 A C 2.126 179.639 177.584 -0.120 0.000 1.176 317 A CA 1.162 53.109 52.037 -0.151 0.000 0.628 317 A CB -0.448 18.465 19.000 -0.145 0.000 0.816 317 A HN 0.383 nan 8.150 nan 0.000 0.444 318 L N 0.145 121.325 121.223 -0.072 0.000 2.554 318 L HA 0.059 4.390 4.340 -0.014 0.000 0.226 318 L C 1.168 178.014 176.870 -0.040 0.000 1.137 318 L CA 0.698 55.507 54.840 -0.052 0.000 0.863 318 L CB -0.325 41.711 42.059 -0.038 0.000 0.985 318 L HN 0.540 nan 8.230 nan 0.000 0.451 319 T N 0.000 114.531 114.554 -0.039 0.000 3.816 319 T HA 0.000 4.342 4.350 -0.014 0.000 0.228 319 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 319 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 319 T HN 0.000 nan 8.240 nan 0.000 0.658