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 1w5q_1_B DATA FIRST_RESID 6 DATA SEQUENCE ANRAYPYTRL RRNRRDDFSR RLVRENVLTV DDLILPVFVL DGVNQRESIP DATA SEQUENCE SMPGVERLSI DQLLIEAEEW VALGIPALAL FPVTPVEKKS LDAAEAYNPE DATA SEQUENCE GIAQRATRAL RERFPELGII TDVCLCEFTT HGQCGILDDD GYVLNDVSID DATA SEQUENCE VLVRQALSHA EAGAQVVAPS DMMDGRIGAI REALESAGHT NVRVMAYSAK DATA SEQUENCE YASAYYGPFR XXXXXXXXXX XXNRATYQMD PANSDEALHE VAADLAEGAD DATA SEQUENCE MVMVKPGMPY LDIVRRVKDE FRAPTFVYQV SGEYAMHMGA IQNGWLAESV DATA SEQUENCE ILESLTAFKR AGADGILTYF AKQAAEQLRR G 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.575 177.584 -0.015 0.000 1.274 6 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 6 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 7 N N 0.002 118.694 118.700 -0.014 0.000 2.725 7 N HA -0.188 4.552 4.740 0.000 0.000 0.249 7 N C -0.095 175.404 175.510 -0.018 0.000 1.103 7 N CA 0.995 54.032 53.050 -0.020 0.000 0.707 7 N CB -1.043 37.421 38.487 -0.038 0.000 1.043 7 N HN 0.751 nan 8.380 nan 0.000 0.553 8 R N 0.743 121.244 120.500 0.001 0.000 2.449 8 R HA 0.482 4.822 4.340 0.000 0.000 0.296 8 R C 0.012 176.340 176.300 0.047 0.000 1.047 8 R CA 0.482 56.596 56.100 0.023 0.000 1.018 8 R CB 0.670 30.988 30.300 0.030 0.000 0.962 8 R HN 0.271 nan 8.270 nan 0.000 0.428 9 A N 3.374 126.239 122.820 0.076 0.000 2.455 9 A HA 0.231 4.551 4.320 0.000 0.000 0.300 9 A C -1.377 176.333 177.584 0.211 0.000 1.040 9 A CA -0.779 51.334 52.037 0.126 0.000 0.697 9 A CB 0.850 19.906 19.000 0.092 0.000 1.265 9 A HN 0.740 nan 8.150 nan 0.000 0.407 10 Y N 4.536 124.887 120.300 0.085 0.000 2.597 10 Y HA 0.342 4.892 4.550 0.000 0.000 0.336 10 Y C -1.097 174.870 175.900 0.112 0.000 1.216 10 Y CA -0.308 57.840 58.100 0.079 0.000 1.463 10 Y CB 0.942 39.425 38.460 0.038 0.000 1.303 10 Y HN 0.540 nan 8.280 nan 0.000 0.576 11 P HA 0.019 nan 4.420 nan 0.000 0.261 11 P C 0.444 177.540 177.300 -0.341 0.000 1.268 11 P CA 0.576 63.164 63.100 -0.853 0.000 0.833 11 P CB 0.110 31.195 31.700 -1.025 0.000 1.231 12 Y N 1.159 121.359 120.300 -0.166 0.000 2.145 12 Y HA -0.083 4.467 4.550 0.000 0.000 0.286 12 Y C 1.251 177.125 175.900 -0.044 0.000 1.145 12 Y CA 1.312 59.363 58.100 -0.083 0.000 1.148 12 Y CB -1.131 37.299 38.460 -0.049 0.000 0.981 12 Y HN -0.133 nan 8.280 nan 0.000 0.507 13 T N 2.684 117.334 114.554 0.160 0.000 2.733 13 T HA 0.441 4.791 4.350 0.000 0.000 0.294 13 T C -0.288 174.484 174.700 0.119 0.000 0.956 13 T CA -0.615 61.552 62.100 0.112 0.000 0.987 13 T CB 0.461 69.392 68.868 0.106 0.000 0.920 13 T HN 0.055 nan 8.240 nan 0.000 0.470 14 R N 3.341 123.893 120.500 0.087 0.000 2.371 14 R HA 0.346 4.686 4.340 0.000 0.000 0.312 14 R C 0.739 177.077 176.300 0.064 0.000 0.980 14 R CA -0.502 55.663 56.100 0.109 0.000 0.867 14 R CB 1.117 31.467 30.300 0.083 0.000 1.163 14 R HN 0.570 nan 8.270 nan 0.000 0.492 15 L N 1.992 123.250 121.223 0.058 0.000 2.465 15 L HA -0.019 4.321 4.340 0.000 0.000 0.224 15 L C 1.937 178.813 176.870 0.010 0.000 1.145 15 L CA 1.034 55.890 54.840 0.027 0.000 0.834 15 L CB -0.164 41.906 42.059 0.019 0.000 0.944 15 L HN 0.424 nan 8.230 nan 0.000 0.451 16 R N -0.127 120.384 120.500 0.017 0.000 2.235 16 R HA -0.054 4.286 4.340 0.000 0.000 0.213 16 R C 2.222 178.516 176.300 -0.009 0.000 1.059 16 R CA 0.489 56.590 56.100 0.002 0.000 0.997 16 R CB -0.104 30.203 30.300 0.011 0.000 0.884 16 R HN 0.403 nan 8.270 nan 0.000 0.462 17 R N 0.482 120.980 120.500 -0.003 0.000 2.073 17 R HA -0.059 4.281 4.340 0.000 0.000 0.234 17 R C 1.623 177.895 176.300 -0.047 0.000 1.134 17 R CA 1.188 57.280 56.100 -0.014 0.000 0.952 17 R CB -0.315 29.984 30.300 -0.002 0.000 0.850 17 R HN 0.215 nan 8.270 nan 0.000 0.433 18 N N 0.959 119.625 118.700 -0.057 0.000 2.309 18 N HA -0.108 4.632 4.740 0.000 0.000 0.182 18 N C 1.407 176.839 175.510 -0.129 0.000 1.018 18 N CA 0.970 53.958 53.050 -0.103 0.000 0.876 18 N CB -0.100 38.340 38.487 -0.080 0.000 0.972 18 N HN 0.265 nan 8.380 nan 0.000 0.434 19 R N 0.331 120.781 120.500 -0.084 0.000 2.323 19 R HA 0.088 4.428 4.340 0.000 0.000 0.198 19 R C 1.725 177.978 176.300 -0.078 0.000 0.988 19 R CA 0.073 56.126 56.100 -0.078 0.000 1.041 19 R CB 0.107 30.378 30.300 -0.047 0.000 0.926 19 R HN 0.029 nan 8.270 nan 0.000 0.476 20 R N 1.204 121.655 120.500 -0.081 0.000 2.092 20 R HA -0.031 4.309 4.340 0.000 0.000 0.231 20 R C -0.219 176.052 176.300 -0.047 0.000 1.119 20 R CA 1.366 57.438 56.100 -0.048 0.000 0.970 20 R CB 0.172 30.457 30.300 -0.025 0.000 0.864 20 R HN 0.048 nan 8.270 nan 0.000 0.440 21 D N -1.417 118.918 120.400 -0.108 0.000 2.601 21 D HA 0.055 4.695 4.640 0.000 0.000 0.230 21 D C -0.323 175.893 176.300 -0.140 0.000 1.106 21 D CA -0.430 53.528 54.000 -0.070 0.000 0.873 21 D CB 1.707 42.522 40.800 0.024 0.000 1.515 21 D HN -0.076 nan 8.370 nan 0.000 0.468 22 D N 0.533 120.917 120.400 -0.027 0.000 2.133 22 D HA -0.215 4.425 4.640 0.000 0.000 0.195 22 D C 1.926 178.195 176.300 -0.051 0.000 0.997 22 D CA 1.505 55.491 54.000 -0.023 0.000 0.840 22 D CB -0.079 40.743 40.800 0.037 0.000 0.947 22 D HN 0.472 nan 8.370 nan 0.000 0.452 23 F N 0.608 120.559 119.950 0.001 0.000 2.171 23 F HA -0.092 4.435 4.527 0.000 0.000 0.300 23 F C 2.324 178.125 175.800 0.001 0.000 1.090 23 F CA 1.573 59.574 58.000 0.001 0.000 1.293 23 F CB -1.139 37.862 39.000 0.001 0.000 1.013 23 F HN 0.016 nan 8.300 nan 0.000 0.486 24 S N 0.624 115.537 115.700 -1.312 0.000 2.395 24 S HA -0.037 4.433 4.470 0.000 0.000 0.225 24 S C 1.979 176.367 174.600 -0.353 0.000 1.027 24 S CA 0.457 58.138 58.200 -0.865 0.000 0.965 24 S CB -0.695 61.945 63.200 -0.934 0.000 0.812 24 S HN 0.490 nan 8.310 nan 0.000 0.482 25 R N 1.308 121.641 120.500 -0.280 0.000 2.091 25 R HA 0.038 4.378 4.340 0.000 0.000 0.238 25 R C 2.743 178.987 176.300 -0.094 0.000 1.136 25 R CA 1.569 57.584 56.100 -0.143 0.000 0.959 25 R CB -0.302 29.934 30.300 -0.106 0.000 0.856 25 R HN 0.449 nan 8.270 nan 0.000 0.437 26 R N 0.467 120.921 120.500 -0.077 0.000 2.075 26 R HA -0.060 4.280 4.340 0.000 0.000 0.232 26 R C 2.376 178.667 176.300 -0.015 0.000 1.126 26 R CA 1.125 57.210 56.100 -0.024 0.000 0.963 26 R CB -0.317 29.994 30.300 0.017 0.000 0.858 26 R HN 0.196 nan 8.270 nan 0.000 0.435 27 L N 0.530 121.741 121.223 -0.021 0.000 2.093 27 L HA -0.117 4.223 4.340 0.000 0.000 0.208 27 L C 2.264 179.126 176.870 -0.013 0.000 1.085 27 L CA 0.940 55.783 54.840 0.006 0.000 0.755 27 L CB -0.295 41.782 42.059 0.029 0.000 0.904 27 L HN 0.178 nan 8.230 nan 0.000 0.435 28 V N -2.750 117.140 119.914 -0.040 0.000 3.608 28 V HA 0.058 4.178 4.120 0.000 0.000 0.269 28 V C 1.314 177.392 176.094 -0.027 0.000 1.245 28 V CA -0.254 62.026 62.300 -0.032 0.000 1.138 28 V CB -0.647 31.150 31.823 -0.044 0.000 0.841 28 V HN 0.263 nan 8.190 nan 0.000 0.451 29 R N 1.354 121.837 120.500 -0.028 0.000 2.502 29 R HA 0.014 4.354 4.340 0.000 0.000 0.292 29 R C 1.010 177.300 176.300 -0.016 0.000 0.998 29 R CA 0.653 56.739 56.100 -0.024 0.000 1.056 29 R CB 0.323 30.610 30.300 -0.021 0.000 0.939 29 R HN 0.582 nan 8.270 nan 0.000 0.411 30 E N 2.355 122.545 120.200 -0.017 0.000 2.250 30 E HA 0.012 4.362 4.350 0.000 0.000 0.192 30 E C -0.167 176.426 176.600 -0.011 0.000 0.986 30 E CA 0.515 56.907 56.400 -0.013 0.000 0.849 30 E CB 0.269 29.960 29.700 -0.014 0.000 0.797 30 E HN 0.555 nan 8.360 nan 0.000 0.482 31 N N 0.025 118.718 118.700 -0.013 0.000 2.331 31 N HA 0.295 5.035 4.740 0.000 0.000 0.280 31 N C -1.809 173.695 175.510 -0.010 0.000 1.155 31 N CA -0.328 52.715 53.050 -0.011 0.000 0.822 31 N CB 3.060 41.540 38.487 -0.012 0.000 1.619 31 N HN -0.148 nan 8.380 nan 0.000 0.476 32 V N 1.733 121.643 119.914 -0.007 0.000 2.760 32 V HA 0.479 4.599 4.120 0.000 0.000 0.309 32 V C -1.131 174.962 176.094 -0.001 0.000 1.077 32 V CA -0.757 61.540 62.300 -0.004 0.000 0.910 32 V CB 2.211 34.033 31.823 -0.002 0.000 1.008 32 V HN 0.550 nan 8.190 nan 0.000 0.424 33 L N 6.301 127.525 121.223 0.001 0.000 2.326 33 L HA 0.819 5.159 4.340 0.000 0.000 0.278 33 L C 0.324 177.198 176.870 0.007 0.000 1.092 33 L CA 1.064 55.908 54.840 0.007 0.000 0.810 33 L CB 1.591 43.658 42.059 0.013 0.000 1.153 33 L HN 0.998 nan 8.230 nan 0.000 0.439 34 T N 0.786 115.343 114.554 0.006 0.000 2.887 34 T HA 0.380 4.730 4.350 0.000 0.000 0.292 34 T C 1.033 175.738 174.700 0.008 0.000 1.087 34 T CA -0.154 61.950 62.100 0.008 0.000 1.009 34 T CB 1.105 69.977 68.868 0.006 0.000 1.203 34 T HN 0.625 nan 8.240 nan 0.000 0.518 35 V N -1.092 118.829 119.914 0.011 0.000 2.913 35 V HA 0.019 4.139 4.120 0.000 0.000 0.260 35 V C 1.694 177.790 176.094 0.003 0.000 1.098 35 V CA 1.604 63.910 62.300 0.009 0.000 1.121 35 V CB -1.110 30.722 31.823 0.015 0.000 0.714 35 V HN 0.802 nan 8.190 nan 0.000 0.487 36 D N 1.085 121.489 120.400 0.005 0.000 2.309 36 D HA -0.106 4.534 4.640 0.000 0.000 0.212 36 D C 1.520 177.823 176.300 0.005 0.000 0.968 36 D CA 1.411 55.415 54.000 0.007 0.000 0.882 36 D CB -0.191 40.614 40.800 0.007 0.000 0.918 36 D HN 0.560 nan 8.370 nan 0.000 0.503 37 D N -0.350 120.049 120.400 -0.003 0.000 2.339 37 D HA 0.076 4.716 4.640 0.000 0.000 0.217 37 D C 0.452 176.744 176.300 -0.014 0.000 1.050 37 D CA 0.078 54.069 54.000 -0.015 0.000 0.856 37 D CB 0.832 41.621 40.800 -0.017 0.000 0.922 37 D HN 0.217 nan 8.370 nan 0.000 0.518 38 L N 1.140 122.352 121.223 -0.019 0.000 2.307 38 L HA 0.489 4.829 4.340 0.000 0.000 0.284 38 L C -0.208 176.610 176.870 -0.087 0.000 1.023 38 L CA -0.563 54.248 54.840 -0.048 0.000 0.810 38 L CB 2.127 44.162 42.059 -0.040 0.000 1.231 38 L HN -0.324 nan 8.230 nan 0.000 0.423 39 I N 4.007 124.493 120.570 -0.141 0.000 2.466 39 I HA 0.277 4.447 4.170 0.000 0.000 0.289 39 I C -0.821 175.111 176.117 -0.308 0.000 1.026 39 I CA -0.650 60.524 61.300 -0.210 0.000 1.078 39 I CB 2.384 40.257 38.000 -0.211 0.000 1.249 39 I HN 0.348 nan 8.210 nan 0.000 0.429 40 L N 9.901 130.904 121.223 -0.367 0.000 2.257 40 L HA 0.578 4.918 4.340 0.000 0.000 0.290 40 L C -2.501 174.086 176.870 -0.471 0.000 1.044 40 L CA -1.731 52.822 54.840 -0.478 0.000 0.810 40 L CB 0.590 42.235 42.059 -0.690 0.000 1.193 40 L HN 0.240 nan 8.230 nan 0.000 0.425 41 P HA 0.261 nan 4.420 nan 0.000 0.280 41 P C -1.286 175.849 177.300 -0.275 0.000 1.244 41 P CA -0.214 62.689 63.100 -0.329 0.000 0.784 41 P CB 1.285 32.696 31.700 -0.483 0.000 0.913 42 V N 4.036 123.841 119.914 -0.181 0.000 2.604 42 V HA 0.415 4.535 4.120 0.000 0.000 0.305 42 V C -0.341 175.669 176.094 -0.140 0.000 1.043 42 V CA -0.515 61.707 62.300 -0.129 0.000 0.888 42 V CB 1.215 33.010 31.823 -0.047 0.000 0.995 42 V HN 0.304 nan 8.190 nan 0.000 0.429 43 F N 2.996 123.049 119.950 0.172 0.000 2.405 43 F HA 0.590 5.117 4.527 0.000 0.000 0.355 43 F C 0.176 176.024 175.800 0.080 0.000 1.121 43 F CA -0.614 57.453 58.000 0.112 0.000 1.112 43 F CB 1.566 40.565 39.000 -0.001 0.000 1.126 43 F HN 0.153 nan 8.300 nan 0.000 0.481 44 V N 5.569 125.624 119.914 0.234 0.000 2.409 44 V HA 0.403 4.523 4.120 0.000 0.000 0.291 44 V C 0.072 176.233 176.094 0.111 0.000 1.020 44 V CA -0.830 61.557 62.300 0.144 0.000 0.848 44 V CB 1.445 33.329 31.823 0.101 0.000 0.990 44 V HN 0.582 nan 8.190 nan 0.000 0.430 45 L N 2.466 123.741 121.223 0.085 0.000 2.431 45 L HA 0.449 4.789 4.340 0.000 0.000 0.260 45 L C 1.254 178.151 176.870 0.046 0.000 1.098 45 L CA -0.348 54.523 54.840 0.052 0.000 0.800 45 L CB 0.955 43.037 42.059 0.038 0.000 1.210 45 L HN 0.615 nan 8.230 nan 0.000 0.465 46 D N -0.434 119.985 120.400 0.031 0.000 2.323 46 D HA 0.040 4.680 4.640 0.000 0.000 0.209 46 D C 0.849 177.163 176.300 0.024 0.000 0.973 46 D CA 0.619 54.636 54.000 0.029 0.000 0.874 46 D CB 0.421 41.234 40.800 0.021 0.000 0.930 46 D HN 0.599 nan 8.370 nan 0.000 0.521 47 G N -0.755 108.058 108.800 0.021 0.000 2.773 47 G HA2 0.525 4.486 3.960 0.000 0.000 0.186 47 G HA3 0.525 4.486 3.960 0.000 0.000 0.186 47 G C -0.773 174.137 174.900 0.017 0.000 1.411 47 G CA -0.331 44.779 45.100 0.016 0.000 1.054 47 G HN 0.032 nan 8.290 nan 0.000 0.579 48 V N -0.081 119.840 119.914 0.013 0.000 3.007 48 V HA 0.394 4.514 4.120 0.000 0.000 0.311 48 V C -0.376 175.724 176.094 0.010 0.000 1.120 48 V CA -0.993 61.314 62.300 0.013 0.000 0.980 48 V CB 1.810 33.638 31.823 0.009 0.000 1.033 48 V HN 0.752 nan 8.190 nan 0.000 0.429 49 N N 2.048 120.754 118.700 0.010 0.000 2.714 49 N HA -0.207 4.533 4.740 0.000 0.000 0.252 49 N C -0.207 175.308 175.510 0.009 0.000 1.014 49 N CA 1.133 54.188 53.050 0.008 0.000 0.735 49 N CB -0.462 38.028 38.487 0.004 0.000 0.924 49 N HN 0.921 nan 8.380 nan 0.000 0.540 50 Q N 0.317 120.125 119.800 0.013 0.000 2.292 50 Q HA 0.405 4.746 4.340 0.000 0.000 0.270 50 Q C -0.928 175.084 176.000 0.020 0.000 1.024 50 Q CA -0.565 55.246 55.803 0.013 0.000 0.768 50 Q CB 1.513 30.259 28.738 0.013 0.000 1.250 50 Q HN 0.179 nan 8.270 nan 0.000 0.447 51 R N 2.443 122.953 120.500 0.017 0.000 2.807 51 R HA 0.541 4.881 4.340 0.000 0.000 0.276 51 R C -1.047 175.260 176.300 0.010 0.000 0.979 51 R CA -0.798 55.316 56.100 0.023 0.000 0.928 51 R CB 2.211 32.528 30.300 0.028 0.000 1.191 51 R HN 0.588 nan 8.270 nan 0.000 0.471 52 E N 0.586 120.789 120.200 0.005 0.000 2.292 52 E HA 0.287 4.637 4.350 0.000 0.000 0.272 52 E C -1.105 175.482 176.600 -0.022 0.000 0.881 52 E CA -0.598 55.792 56.400 -0.016 0.000 0.754 52 E CB 2.578 32.255 29.700 -0.039 0.000 1.201 52 E HN 0.350 nan 8.360 nan 0.000 0.425 53 S N 1.862 117.547 115.700 -0.026 0.000 2.584 53 S HA 0.382 4.852 4.470 0.000 0.000 0.273 53 S C 0.066 174.627 174.600 -0.065 0.000 1.311 53 S CA -0.461 57.721 58.200 -0.029 0.000 1.034 53 S CB 0.403 63.594 63.200 -0.016 0.000 0.939 53 S HN 0.327 nan 8.310 nan 0.000 0.513 54 I N 4.246 124.768 120.570 -0.081 0.000 2.330 54 I HA 0.254 4.424 4.170 0.000 0.000 0.289 54 I C -1.660 174.404 176.117 -0.089 0.000 1.001 54 I CA -2.235 58.985 61.300 -0.134 0.000 1.193 54 I CB 1.754 39.624 38.000 -0.217 0.000 1.345 54 I HN 0.445 nan 8.210 nan 0.000 0.461 55 P HA -0.163 nan 4.420 nan 0.000 0.215 55 P C 1.178 178.456 177.300 -0.037 0.000 1.153 55 P CA 1.215 64.285 63.100 -0.051 0.000 0.853 55 P CB 0.117 31.785 31.700 -0.052 0.000 0.788 56 S N -2.653 113.016 115.700 -0.051 0.000 2.605 56 S HA 0.221 4.691 4.470 0.000 0.000 0.217 56 S C 0.788 175.393 174.600 0.008 0.000 0.958 56 S CA -0.044 58.144 58.200 -0.021 0.000 0.919 56 S CB -0.774 62.408 63.200 -0.029 0.000 0.780 56 S HN 0.025 nan 8.310 nan 0.000 0.507 57 M N 2.288 121.889 119.600 0.002 0.000 2.400 57 M HA 0.343 4.823 4.480 0.000 0.000 0.241 57 M C -3.080 173.300 176.300 0.134 0.000 1.158 57 M CA -1.681 53.668 55.300 0.082 0.000 0.613 57 M CB 1.820 34.345 32.600 -0.124 0.000 1.615 57 M HN -0.139 nan 8.290 nan 0.000 0.371 58 P HA 0.061 nan 4.420 nan 0.000 0.261 58 P C 1.053 178.480 177.300 0.211 0.000 1.183 58 P CA 1.413 64.589 63.100 0.126 0.000 0.761 58 P CB 0.545 32.287 31.700 0.069 0.000 0.785 59 G N 1.421 110.303 108.800 0.137 0.000 2.194 59 G HA2 -0.184 3.777 3.960 0.000 0.000 0.236 59 G HA3 -0.184 3.777 3.960 0.000 0.000 0.236 59 G C -0.122 174.850 174.900 0.119 0.000 0.987 59 G CA -0.144 45.048 45.100 0.154 0.000 0.635 59 G HN 0.542 nan 8.290 nan 0.000 0.520 60 V N 1.154 121.099 119.914 0.052 0.000 2.435 60 V HA 0.601 4.722 4.120 0.000 0.000 0.290 60 V C 0.104 176.216 176.094 0.030 0.000 1.030 60 V CA -0.644 61.656 62.300 0.000 0.000 0.881 60 V CB 1.699 33.422 31.823 -0.168 0.000 0.983 60 V HN 0.360 nan 8.190 nan 0.000 0.445 61 E N 3.651 123.901 120.200 0.082 0.000 2.183 61 E HA 0.490 4.840 4.350 0.000 0.000 0.271 61 E C -0.736 175.941 176.600 0.129 0.000 0.919 61 E CA -0.860 55.587 56.400 0.079 0.000 0.781 61 E CB 2.001 31.752 29.700 0.086 0.000 1.140 61 E HN 0.541 nan 8.360 nan 0.000 0.402 62 R N 2.418 122.969 120.500 0.085 0.000 2.491 62 R HA 0.334 4.674 4.340 0.000 0.000 0.283 62 R C -0.341 176.023 176.300 0.106 0.000 1.072 62 R CA 0.014 56.187 56.100 0.122 0.000 1.048 62 R CB 0.328 30.649 30.300 0.035 0.000 0.983 62 R HN 0.327 nan 8.270 nan 0.000 0.450 63 L N 1.863 123.164 121.223 0.131 0.000 2.385 63 L HA 0.305 4.645 4.340 0.000 0.000 0.273 63 L C 0.362 177.285 176.870 0.088 0.000 0.990 63 L CA -0.894 54.010 54.840 0.106 0.000 0.821 63 L CB 2.157 44.299 42.059 0.138 0.000 1.279 63 L HN 0.768 nan 8.230 nan 0.000 0.412 64 S N 1.692 117.428 115.700 0.060 0.000 2.589 64 S HA 0.256 4.726 4.470 0.000 0.000 0.265 64 S C 1.238 175.872 174.600 0.057 0.000 1.342 64 S CA -0.528 57.703 58.200 0.052 0.000 1.005 64 S CB 0.955 64.176 63.200 0.034 0.000 0.909 64 S HN 0.538 nan 8.310 nan 0.000 0.555 65 I N 1.504 122.105 120.570 0.052 0.000 2.208 65 I HA -0.229 3.941 4.170 0.000 0.000 0.245 65 I C 2.458 178.604 176.117 0.049 0.000 1.097 65 I CA 1.840 63.173 61.300 0.055 0.000 1.363 65 I CB -0.628 37.401 38.000 0.047 0.000 1.051 65 I HN 0.843 nan 8.210 nan 0.000 0.413 66 D N 0.571 120.991 120.400 0.033 0.000 2.149 66 D HA -0.251 4.389 4.640 0.000 0.000 0.198 66 D C 1.831 178.142 176.300 0.017 0.000 0.990 66 D CA 1.268 55.282 54.000 0.023 0.000 0.839 66 D CB -0.545 40.263 40.800 0.013 0.000 0.948 66 D HN 0.378 nan 8.370 nan 0.000 0.460 67 Q N 0.068 119.879 119.800 0.018 0.000 2.079 67 Q HA -0.048 4.292 4.340 0.000 0.000 0.200 67 Q C 2.496 178.486 176.000 -0.016 0.000 0.974 67 Q CA 0.405 56.210 55.803 0.003 0.000 0.840 67 Q CB -0.601 28.149 28.738 0.019 0.000 0.898 67 Q HN 0.345 nan 8.270 nan 0.000 0.430 68 L N 0.610 121.854 121.223 0.034 0.000 2.042 68 L HA -0.146 4.194 4.340 0.000 0.000 0.210 68 L C 2.105 178.975 176.870 -0.001 0.000 1.076 68 L CA 1.501 56.379 54.840 0.064 0.000 0.749 68 L CB -0.626 41.515 42.059 0.137 0.000 0.893 68 L HN 0.133 nan 8.230 nan 0.000 0.432 69 L N -1.176 120.083 121.223 0.060 0.000 2.093 69 L HA -0.219 4.121 4.340 0.000 0.000 0.208 69 L C 2.507 179.425 176.870 0.081 0.000 1.085 69 L CA 1.318 56.248 54.840 0.149 0.000 0.755 69 L CB -0.496 41.641 42.059 0.130 0.000 0.904 69 L HN 0.281 nan 8.230 nan 0.000 0.435 70 I N -0.428 120.125 120.570 -0.028 0.000 2.142 70 I HA -0.252 3.918 4.170 0.000 0.000 0.240 70 I C 2.614 178.585 176.117 -0.242 0.000 1.078 70 I CA 1.187 62.438 61.300 -0.082 0.000 1.343 70 I CB -0.278 37.678 38.000 -0.074 0.000 1.046 70 I HN 0.250 nan 8.210 nan 0.000 0.405 71 E N 0.857 120.800 120.200 -0.427 0.000 2.150 71 E HA -0.162 4.188 4.350 0.000 0.000 0.193 71 E C 2.295 178.055 176.600 -1.399 0.000 0.985 71 E CA 1.286 57.155 56.400 -0.885 0.000 0.814 71 E CB -0.308 28.785 29.700 -1.012 0.000 0.752 71 E HN 0.497 nan 8.360 nan 0.000 0.466 72 A N 1.675 123.864 122.820 -1.051 0.000 2.019 72 A HA -0.200 4.120 4.320 0.000 0.000 0.219 72 A C 1.991 179.150 177.584 -0.710 0.000 1.164 72 A CA 1.179 52.760 52.037 -0.761 0.000 0.644 72 A CB -0.327 18.401 19.000 -0.453 0.000 0.805 72 A HN 0.152 nan 8.150 nan 0.000 0.449 73 E N -0.589 119.366 120.200 -0.408 0.000 2.118 73 E HA -0.236 4.114 4.350 0.000 0.000 0.195 73 E C 1.976 178.477 176.600 -0.164 0.000 0.992 73 E CA 1.531 57.856 56.400 -0.125 0.000 0.804 73 E CB -0.075 29.670 29.700 0.075 0.000 0.741 73 E HN 0.732 nan 8.360 nan 0.000 0.458 74 E N 0.279 120.328 120.200 -0.252 0.000 2.051 74 E HA -0.129 4.221 4.350 0.000 0.000 0.189 74 E C 1.741 178.318 176.600 -0.038 0.000 0.979 74 E CA 0.849 57.159 56.400 -0.151 0.000 0.803 74 E CB -0.246 29.343 29.700 -0.186 0.000 0.761 74 E HN 0.229 nan 8.360 nan 0.000 0.451 75 W N 0.519 121.752 121.300 -0.113 0.000 2.305 75 W HA -0.185 4.475 4.660 0.000 0.000 0.308 75 W C 2.158 178.597 176.519 -0.133 0.000 1.226 75 W CA 1.054 58.329 57.345 -0.118 0.000 1.253 75 W CB -1.351 28.020 29.460 -0.148 0.000 1.146 75 W HN 0.049 nan 8.180 nan 0.000 0.507 76 V N 0.771 120.688 119.914 0.005 0.000 2.358 76 V HA -0.248 3.872 4.120 0.000 0.000 0.246 76 V C 2.567 178.669 176.094 0.014 0.000 1.047 76 V CA 2.257 64.533 62.300 -0.039 0.000 1.035 76 V CB -1.529 30.201 31.823 -0.156 0.000 0.658 76 V HN 0.150 nan 8.190 nan 0.000 0.452 77 A N -0.507 122.321 122.820 0.013 0.000 2.019 77 A HA -0.121 4.199 4.320 0.000 0.000 0.219 77 A C 2.134 179.742 177.584 0.040 0.000 1.164 77 A CA 1.508 53.562 52.037 0.030 0.000 0.644 77 A CB -0.489 18.524 19.000 0.022 0.000 0.805 77 A HN 0.532 nan 8.150 nan 0.000 0.449 78 L N -1.568 119.689 121.223 0.057 0.000 2.478 78 L HA 0.120 4.460 4.340 0.000 0.000 0.223 78 L C 1.759 178.658 176.870 0.048 0.000 1.140 78 L CA 0.650 55.527 54.840 0.063 0.000 0.842 78 L CB -0.171 41.944 42.059 0.095 0.000 0.953 78 L HN 0.594 nan 8.230 nan 0.000 0.452 79 G N 0.494 109.320 108.800 0.042 0.000 2.141 79 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 79 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 79 G C 0.275 175.186 174.900 0.018 0.000 0.982 79 G CA -0.357 44.760 45.100 0.029 0.000 0.662 79 G HN 0.252 nan 8.290 nan 0.000 0.527 80 I N 1.971 122.552 120.570 0.019 0.000 2.662 80 I HA 0.073 4.243 4.170 0.000 0.000 0.285 80 I C 0.027 176.128 176.117 -0.027 0.000 1.161 80 I CA -1.197 60.093 61.300 -0.018 0.000 1.415 80 I CB 0.972 38.943 38.000 -0.049 0.000 1.385 80 I HN -0.006 nan 8.210 nan 0.000 0.552 81 P HA 0.017 nan 4.420 nan 0.000 0.222 81 P C 0.045 177.317 177.300 -0.048 0.000 1.153 81 P CA 0.783 63.867 63.100 -0.027 0.000 0.798 81 P CB 0.457 32.149 31.700 -0.013 0.000 0.796 82 A N -0.883 121.886 122.820 -0.086 0.000 2.606 82 A HA 0.668 4.988 4.320 0.000 0.000 0.293 82 A C -1.383 176.095 177.584 -0.176 0.000 1.082 82 A CA -0.652 51.316 52.037 -0.115 0.000 0.685 82 A CB 0.691 19.617 19.000 -0.123 0.000 1.284 82 A HN -0.036 nan 8.150 nan 0.000 0.408 83 L N 0.593 121.707 121.223 -0.180 0.000 2.330 83 L HA 0.820 5.160 4.340 0.000 0.000 0.271 83 L C 0.328 177.050 176.870 -0.248 0.000 1.013 83 L CA -0.888 53.808 54.840 -0.241 0.000 0.816 83 L CB 2.077 44.021 42.059 -0.191 0.000 1.287 83 L HN 0.856 nan 8.230 nan 0.000 0.435 84 A N 3.377 126.023 122.820 -0.290 0.000 2.273 84 A HA 0.688 5.008 4.320 0.000 0.000 0.315 84 A C -0.636 176.679 177.584 -0.449 0.000 1.256 84 A CA -0.471 51.356 52.037 -0.349 0.000 0.851 84 A CB 0.472 19.313 19.000 -0.265 0.000 1.172 84 A HN 0.631 nan 8.150 nan 0.000 0.508 85 L N 2.246 123.153 121.223 -0.526 0.000 2.305 85 L HA 0.458 4.798 4.340 0.000 0.000 0.281 85 L C -1.149 175.305 176.870 -0.693 0.000 1.085 85 L CA -0.087 54.496 54.840 -0.428 0.000 0.813 85 L CB 0.640 42.543 42.059 -0.260 0.000 1.157 85 L HN 0.648 nan 8.230 nan 0.000 0.436 86 F N 4.263 124.196 119.950 -0.029 0.000 2.532 86 F HA 0.363 4.890 4.527 0.000 0.000 0.365 86 F C -1.995 173.872 175.800 0.111 0.000 1.112 86 F CA -2.284 55.757 58.000 0.069 0.000 1.082 86 F CB 1.102 40.144 39.000 0.070 0.000 1.319 86 F HN 0.269 nan 8.300 nan 0.000 0.457 87 P HA 0.127 nan 4.420 nan 0.000 0.274 87 P C -0.543 176.822 177.300 0.109 0.000 1.231 87 P CA -0.141 63.050 63.100 0.151 0.000 0.790 87 P CB 2.115 33.905 31.700 0.151 0.000 0.951 88 V N 2.937 122.887 119.914 0.059 0.000 2.277 88 V HA 0.139 4.260 4.120 0.000 0.000 0.269 88 V C 0.586 176.650 176.094 -0.050 0.000 1.036 88 V CA -0.205 62.083 62.300 -0.020 0.000 0.821 88 V CB 0.340 32.150 31.823 -0.022 0.000 1.052 88 V HN 0.528 nan 8.190 nan 0.000 0.462 89 T N 7.487 121.969 114.554 -0.120 0.000 2.814 89 T HA 0.248 4.599 4.350 0.000 0.000 0.297 89 T C -2.251 172.408 174.700 -0.067 0.000 0.956 89 T CA -0.740 61.300 62.100 -0.100 0.000 1.123 89 T CB 0.902 69.631 68.868 -0.231 0.000 0.902 89 T HN 0.377 nan 8.240 nan 0.000 0.528 90 P HA 0.008 nan 4.420 nan 0.000 0.264 90 P C 1.355 178.637 177.300 -0.030 0.000 1.193 90 P CA -0.266 62.820 63.100 -0.024 0.000 0.763 90 P CB 0.361 32.058 31.700 -0.005 0.000 0.810 91 V N 2.489 122.382 119.914 -0.036 0.000 2.380 91 V HA -0.272 3.848 4.120 0.000 0.000 0.251 91 V C 1.755 177.834 176.094 -0.024 0.000 1.063 91 V CA 2.108 64.386 62.300 -0.037 0.000 1.055 91 V CB -1.344 30.459 31.823 -0.034 0.000 0.657 91 V HN 0.626 nan 8.190 nan 0.000 0.455 92 E N 1.587 121.777 120.200 -0.016 0.000 2.409 92 E HA -0.230 4.121 4.350 0.000 0.000 0.198 92 E C 1.708 178.305 176.600 -0.004 0.000 1.024 92 E CA 1.388 57.783 56.400 -0.009 0.000 0.861 92 E CB -0.368 29.328 29.700 -0.006 0.000 0.788 92 E HN 0.740 nan 8.360 nan 0.000 0.521 93 K N 0.781 121.182 120.400 0.001 0.000 2.374 93 K HA 0.150 4.470 4.320 0.000 0.000 0.196 93 K C 0.331 176.945 176.600 0.023 0.000 1.023 93 K CA -0.055 56.242 56.287 0.016 0.000 1.103 93 K CB 0.533 33.056 32.500 0.038 0.000 0.848 93 K HN 0.013 nan 8.250 nan 0.000 0.528 94 K N 1.624 122.025 120.400 0.001 0.000 2.154 94 K HA 0.193 4.513 4.320 0.000 0.000 0.264 94 K C 0.128 176.716 176.600 -0.019 0.000 1.008 94 K CA -0.183 56.098 56.287 -0.011 0.000 0.937 94 K CB 1.317 33.785 32.500 -0.053 0.000 1.002 94 K HN 0.013 nan 8.250 nan 0.000 0.469 95 S N 0.438 116.121 115.700 -0.028 0.000 2.611 95 S HA 0.246 4.716 4.470 0.000 0.000 0.268 95 S C 0.469 175.049 174.600 -0.032 0.000 1.156 95 S CA -0.978 57.208 58.200 -0.024 0.000 0.817 95 S CB 0.446 63.638 63.200 -0.014 0.000 1.122 95 S HN 0.504 nan 8.310 nan 0.000 0.466 96 L N 0.884 122.110 121.223 0.004 0.000 2.201 96 L HA -0.008 4.332 4.340 0.000 0.000 0.212 96 L C 1.908 178.811 176.870 0.055 0.000 1.105 96 L CA 1.784 56.655 54.840 0.051 0.000 0.775 96 L CB -0.600 41.507 42.059 0.079 0.000 0.913 96 L HN 0.910 nan 8.230 nan 0.000 0.440 97 D N -0.084 120.335 120.400 0.032 0.000 2.350 97 D HA -0.002 4.638 4.640 0.000 0.000 0.213 97 D C 1.212 177.526 176.300 0.023 0.000 1.031 97 D CA 0.642 54.666 54.000 0.038 0.000 0.861 97 D CB 0.078 40.904 40.800 0.043 0.000 0.926 97 D HN 0.092 nan 8.370 nan 0.000 0.520 98 A N -0.280 122.539 122.820 -0.002 0.000 2.799 98 A HA -0.179 4.141 4.320 0.000 0.000 0.287 98 A C 1.875 179.351 177.584 -0.180 0.000 1.484 98 A CA 1.227 53.254 52.037 -0.017 0.000 0.813 98 A CB -2.213 16.810 19.000 0.038 0.000 1.009 98 A HN 0.824 nan 8.150 nan 0.000 0.545 99 A N -0.747 121.920 122.820 -0.255 0.000 2.019 99 A HA -0.010 4.310 4.320 0.000 0.000 0.219 99 A C 1.698 178.762 177.584 -0.867 0.000 1.164 99 A CA 2.115 53.762 52.037 -0.649 0.000 0.644 99 A CB -0.291 18.507 19.000 -0.337 0.000 0.805 99 A HN 1.023 nan 8.150 nan 0.000 0.449 100 E N 0.468 120.415 120.200 -0.421 0.000 2.267 100 E HA -0.086 4.264 4.350 0.000 0.000 0.197 100 E C 1.854 178.049 176.600 -0.676 0.000 0.998 100 E CA 1.239 57.443 56.400 -0.326 0.000 0.830 100 E CB -0.465 29.264 29.700 0.048 0.000 0.751 100 E HN 0.518 nan 8.360 nan 0.000 0.491 101 A N 0.047 122.235 122.820 -1.052 0.000 1.978 101 A HA -0.186 4.134 4.320 0.000 0.000 0.220 101 A C 1.609 178.803 177.584 -0.650 0.000 1.170 101 A CA 1.691 52.919 52.037 -1.349 0.000 0.636 101 A CB -0.811 17.679 19.000 -0.851 0.000 0.810 101 A HN 0.584 nan 8.150 nan 0.000 0.448 102 Y N -2.072 118.012 120.300 -0.360 0.000 2.636 102 Y HA 0.420 4.970 4.550 0.000 0.000 0.260 102 Y C 0.199 176.011 175.900 -0.147 0.000 1.177 102 Y CA -1.477 56.477 58.100 -0.244 0.000 1.209 102 Y CB -0.972 37.367 38.460 -0.203 0.000 1.166 102 Y HN 0.147 nan 8.280 nan 0.000 0.531 103 N N 3.864 122.433 118.700 -0.219 0.000 2.440 103 N HA 0.035 4.775 4.740 0.000 0.000 0.265 103 N C -1.844 173.659 175.510 -0.011 0.000 1.239 103 N CA -1.808 51.187 53.050 -0.092 0.000 0.909 103 N CB 1.287 39.707 38.487 -0.112 0.000 1.066 103 N HN 0.081 nan 8.380 nan 0.000 0.474 104 P HA -0.051 nan 4.420 nan 0.000 0.225 104 P C -0.238 177.079 177.300 0.027 0.000 1.148 104 P CA 1.256 64.376 63.100 0.032 0.000 0.779 104 P CB 0.299 32.019 31.700 0.033 0.000 0.780 105 E N -0.611 119.600 120.200 0.019 0.000 2.585 105 E HA 0.241 4.591 4.350 0.000 0.000 0.206 105 E C 0.918 177.534 176.600 0.027 0.000 1.007 105 E CA -0.449 55.964 56.400 0.021 0.000 1.028 105 E CB 0.274 29.984 29.700 0.017 0.000 1.087 105 E HN 0.118 nan 8.360 nan 0.000 0.455 106 G N 0.695 109.513 108.800 0.030 0.000 2.634 106 G HA2 0.081 4.041 3.960 0.000 0.000 0.255 106 G HA3 0.081 4.041 3.960 0.000 0.000 0.255 106 G C 1.030 175.975 174.900 0.074 0.000 1.205 106 G CA -0.487 44.648 45.100 0.058 0.000 0.884 106 G HN 0.088 nan 8.290 nan 0.000 0.549 107 I N 1.008 121.639 120.570 0.103 0.000 2.113 107 I HA -0.338 3.832 4.170 0.000 0.000 0.242 107 I C 3.136 179.291 176.117 0.063 0.000 1.064 107 I CA 1.940 63.291 61.300 0.085 0.000 1.320 107 I CB -0.279 37.778 38.000 0.095 0.000 1.028 107 I HN 0.535 nan 8.210 nan 0.000 0.406 108 A N -0.041 122.828 122.820 0.081 0.000 1.902 108 A HA -0.264 4.056 4.320 0.000 0.000 0.217 108 A C 2.193 179.750 177.584 -0.045 0.000 1.181 108 A CA 1.751 53.781 52.037 -0.011 0.000 0.623 108 A CB -0.576 18.393 19.000 -0.052 0.000 0.818 108 A HN 0.423 nan 8.150 nan 0.000 0.443 109 Q N -0.343 119.472 119.800 0.025 0.000 2.079 109 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 109 Q C 2.269 178.279 176.000 0.017 0.000 0.974 109 Q CA 1.685 57.508 55.803 0.034 0.000 0.840 109 Q CB -0.239 28.541 28.738 0.069 0.000 0.898 109 Q HN 0.637 nan 8.270 nan 0.000 0.430 110 R N -0.096 120.419 120.500 0.025 0.000 2.092 110 R HA -0.021 4.319 4.340 0.000 0.000 0.231 110 R C 2.211 178.523 176.300 0.020 0.000 1.119 110 R CA 1.167 57.281 56.100 0.023 0.000 0.970 110 R CB -0.436 29.881 30.300 0.028 0.000 0.864 110 R HN 0.257 nan 8.270 nan 0.000 0.440 111 A N 0.535 123.366 122.820 0.017 0.000 1.898 111 A HA -0.126 4.194 4.320 0.000 0.000 0.216 111 A C 2.178 179.770 177.584 0.014 0.000 1.181 111 A CA 1.754 53.804 52.037 0.021 0.000 0.620 111 A CB -0.706 18.304 19.000 0.017 0.000 0.819 111 A HN 0.237 nan 8.150 nan 0.000 0.442 112 T N -0.180 114.364 114.554 -0.017 0.000 2.674 112 T HA -0.156 4.194 4.350 0.000 0.000 0.265 112 T C 2.077 176.779 174.700 0.003 0.000 1.039 112 T CA 1.461 63.546 62.100 -0.025 0.000 1.150 112 T CB -0.274 68.554 68.868 -0.066 0.000 0.864 112 T HN 0.462 nan 8.240 nan 0.000 0.427 113 R N 0.959 121.462 120.500 0.006 0.000 2.096 113 R HA -0.096 4.244 4.340 0.000 0.000 0.240 113 R C 2.775 179.083 176.300 0.013 0.000 1.139 113 R CA 1.584 57.691 56.100 0.011 0.000 0.952 113 R CB -0.680 29.627 30.300 0.012 0.000 0.854 113 R HN 0.411 nan 8.270 nan 0.000 0.436 114 A N 1.139 123.971 122.820 0.020 0.000 1.873 114 A HA -0.089 4.231 4.320 0.000 0.000 0.215 114 A C 2.287 179.895 177.584 0.039 0.000 1.186 114 A CA 0.993 53.042 52.037 0.020 0.000 0.616 114 A CB -0.486 18.532 19.000 0.030 0.000 0.823 114 A HN 0.167 nan 8.150 nan 0.000 0.442 115 L N -0.880 120.392 121.223 0.082 0.000 2.083 115 L HA -0.167 4.173 4.340 0.000 0.000 0.209 115 L C 2.810 179.761 176.870 0.135 0.000 1.083 115 L CA 0.898 55.838 54.840 0.166 0.000 0.752 115 L CB -0.442 41.713 42.059 0.160 0.000 0.899 115 L HN 0.265 nan 8.230 nan 0.000 0.433 116 R N 0.103 120.643 120.500 0.067 0.000 2.096 116 R HA -0.203 4.137 4.340 0.000 0.000 0.235 116 R C 2.052 178.365 176.300 0.022 0.000 1.127 116 R CA 1.481 57.609 56.100 0.046 0.000 0.968 116 R CB -0.527 29.787 30.300 0.024 0.000 0.861 116 R HN 0.497 nan 8.270 nan 0.000 0.440 117 E N 0.625 120.822 120.200 -0.004 0.000 2.072 117 E HA -0.169 4.181 4.350 0.000 0.000 0.190 117 E C 2.048 178.586 176.600 -0.103 0.000 0.982 117 E CA 0.983 57.358 56.400 -0.041 0.000 0.803 117 E CB 0.063 29.738 29.700 -0.041 0.000 0.755 117 E HN 0.157 nan 8.360 nan 0.000 0.453 118 R N -1.161 119.234 120.500 -0.175 0.000 2.246 118 R HA 0.065 4.405 4.340 0.000 0.000 0.199 118 R C -0.338 175.525 176.300 -0.729 0.000 0.984 118 R CA 0.343 56.173 56.100 -0.450 0.000 1.015 118 R CB 0.317 30.268 30.300 -0.581 0.000 0.930 118 R HN 0.054 nan 8.270 nan 0.000 0.475 119 F N 0.177 120.130 119.950 0.006 0.000 2.710 119 F HA 0.401 4.928 4.527 0.000 0.000 0.345 119 F C -1.998 173.808 175.800 0.010 0.000 1.362 119 F CA -2.519 55.488 58.000 0.012 0.000 1.175 119 F CB 1.987 41.001 39.000 0.024 0.000 1.561 119 F HN -0.103 nan 8.300 nan 0.000 0.593 120 P HA -0.135 nan 4.420 nan 0.000 0.222 120 P C 1.202 178.548 177.300 0.077 0.000 1.147 120 P CA 1.361 64.504 63.100 0.072 0.000 0.790 120 P CB 0.442 32.163 31.700 0.035 0.000 0.780 121 E N -1.028 119.230 120.200 0.096 0.000 2.442 121 E HA 0.045 4.395 4.350 0.000 0.000 0.195 121 E C 0.640 177.277 176.600 0.062 0.000 1.030 121 E CA -0.158 56.283 56.400 0.068 0.000 0.869 121 E CB -0.252 29.487 29.700 0.065 0.000 0.857 121 E HN 0.215 nan 8.360 nan 0.000 0.505 122 L N 1.347 122.621 121.223 0.086 0.000 2.360 122 L HA 0.298 4.638 4.340 0.000 0.000 0.276 122 L C 0.473 177.355 176.870 0.020 0.000 1.121 122 L CA -0.058 54.810 54.840 0.046 0.000 0.845 122 L CB 1.058 43.150 42.059 0.054 0.000 1.143 122 L HN -0.073 nan 8.230 nan 0.000 0.452 123 G N 6.172 114.962 108.800 -0.016 0.000 2.406 123 G HA2 0.451 4.411 3.960 0.000 0.000 0.251 123 G HA3 0.451 4.411 3.960 0.000 0.000 0.251 123 G C -0.535 174.327 174.900 -0.064 0.000 1.271 123 G CA -0.506 44.569 45.100 -0.042 0.000 0.859 123 G HN 0.508 nan 8.290 nan 0.000 0.540 124 I N 2.588 123.116 120.570 -0.071 0.000 2.406 124 I HA 0.362 4.532 4.170 0.000 0.000 0.290 124 I C -0.128 175.907 176.117 -0.138 0.000 0.999 124 I CA -1.025 60.215 61.300 -0.099 0.000 1.124 124 I CB 1.554 39.510 38.000 -0.074 0.000 1.289 124 I HN 0.310 nan 8.210 nan 0.000 0.441 125 I N 5.811 126.270 120.570 -0.184 0.000 2.382 125 I HA 0.216 4.386 4.170 0.000 0.000 0.285 125 I C 0.587 176.550 176.117 -0.256 0.000 1.007 125 I CA -0.433 60.747 61.300 -0.201 0.000 1.142 125 I CB 1.748 39.614 38.000 -0.223 0.000 1.289 125 I HN 0.587 nan 8.210 nan 0.000 0.453 126 T N 0.428 114.837 114.554 -0.241 0.000 2.899 126 T HA 0.293 4.643 4.350 0.000 0.000 0.284 126 T C -0.377 174.201 174.700 -0.203 0.000 1.004 126 T CA -0.748 61.147 62.100 -0.342 0.000 1.043 126 T CB 1.901 70.399 68.868 -0.617 0.000 1.013 126 T HN 0.396 nan 8.240 nan 0.000 0.518 127 D N 0.875 121.162 120.400 -0.189 0.000 2.317 127 D HA 0.362 5.002 4.640 0.000 0.000 0.234 127 D C -0.855 175.551 176.300 0.178 0.000 1.112 127 D CA -0.483 53.506 54.000 -0.019 0.000 0.840 127 D CB 0.823 41.606 40.800 -0.029 0.000 1.078 127 D HN 0.392 nan 8.370 nan 0.000 0.486 128 V N 4.991 124.988 119.914 0.138 0.000 2.304 128 V HA 0.409 4.529 4.120 0.000 0.000 0.269 128 V C -0.183 175.942 176.094 0.051 0.000 1.036 128 V CA -0.458 61.907 62.300 0.108 0.000 0.840 128 V CB 0.486 32.338 31.823 0.049 0.000 1.036 128 V HN 0.764 nan 8.190 nan 0.000 0.466 129 C N 4.809 124.171 119.300 0.103 0.000 3.289 129 C HA 0.409 4.869 4.460 0.000 0.000 0.354 129 C C 0.698 175.810 174.990 0.204 0.000 1.201 129 C CA -0.534 58.535 59.018 0.085 0.000 1.199 129 C CB 1.495 29.255 27.740 0.032 0.000 1.511 129 C HN 0.820 nan 8.230 nan 0.000 0.506 130 L N 2.871 124.182 121.223 0.147 0.000 2.607 130 L HA 0.099 4.439 4.340 0.000 0.000 0.228 130 L C 2.205 179.200 176.870 0.208 0.000 1.123 130 L CA 0.577 55.556 54.840 0.232 0.000 0.890 130 L CB -0.468 41.654 42.059 0.105 0.000 1.103 130 L HN 0.946 nan 8.230 nan 0.000 0.468 131 C N -1.489 117.883 119.300 0.119 0.000 2.419 131 C HA -0.041 4.419 4.460 0.000 0.000 0.281 131 C C 2.022 176.982 174.990 -0.050 0.000 1.336 131 C CA 0.042 59.089 59.018 0.048 0.000 1.770 131 C CB -0.582 27.193 27.740 0.058 0.000 1.929 131 C HN 0.408 nan 8.230 nan 0.000 0.509 132 E N -0.012 120.071 120.200 -0.196 0.000 2.476 132 E HA 0.179 4.529 4.350 0.000 0.000 0.191 132 E C 0.759 176.826 176.600 -0.887 0.000 1.064 132 E CA 0.347 56.428 56.400 -0.533 0.000 0.866 132 E CB -0.032 29.282 29.700 -0.642 0.000 0.952 132 E HN 0.841 nan 8.360 nan 0.000 0.492 133 F N -0.725 119.205 119.950 -0.033 0.000 2.819 133 F HA 0.057 4.585 4.527 0.000 0.000 0.325 133 F C 1.145 176.871 175.800 -0.123 0.000 1.041 133 F CA -0.216 57.742 58.000 -0.070 0.000 1.184 133 F CB 0.065 39.025 39.000 -0.067 0.000 1.019 133 F HN -0.233 nan 8.300 nan 0.000 0.590 134 T N -1.732 112.785 114.554 -0.062 0.000 2.909 134 T HA 0.241 4.591 4.350 0.000 0.000 0.289 134 T C 1.376 175.862 174.700 -0.357 0.000 1.005 134 T CA 0.154 62.075 62.100 -0.299 0.000 1.084 134 T CB 1.561 70.064 68.868 -0.608 0.000 0.975 134 T HN 0.240 nan 8.240 nan 0.000 0.509 135 T N -0.549 113.792 114.554 -0.355 0.000 2.867 135 T HA -0.190 4.160 4.350 0.000 0.000 0.268 135 T C 1.541 176.142 174.700 -0.164 0.000 1.057 135 T CA 1.565 63.554 62.100 -0.186 0.000 1.136 135 T CB -0.812 68.011 68.868 -0.074 0.000 0.874 135 T HN 0.967 nan 8.240 nan 0.000 0.466 136 H N 0.109 119.188 119.070 0.014 0.000 2.563 136 H HA 0.529 5.085 4.556 0.000 0.000 0.264 136 H C 1.826 177.167 175.328 0.022 0.000 0.957 136 H CA -0.151 55.907 56.048 0.017 0.000 1.173 136 H CB -0.574 29.200 29.762 0.021 0.000 1.420 136 H HN 0.476 nan 8.280 nan 0.000 0.551 137 G N -0.103 108.684 108.800 -0.022 0.000 2.176 137 G HA2 -0.303 3.657 3.960 0.000 0.000 0.253 137 G HA3 -0.303 3.657 3.960 0.000 0.000 0.253 137 G C 0.171 175.177 174.900 0.177 0.000 0.979 137 G CA 0.159 45.297 45.100 0.063 0.000 0.641 137 G HN 0.443 nan 8.290 nan 0.000 0.530 138 Q N -0.642 119.392 119.800 0.390 0.000 2.368 138 Q HA 0.375 4.715 4.340 0.000 0.000 0.237 138 Q C 1.559 177.658 176.000 0.165 0.000 0.987 138 Q CA 0.192 56.165 55.803 0.284 0.000 0.896 138 Q CB 0.927 29.791 28.738 0.210 0.000 1.241 138 Q HN 0.331 nan 8.270 nan 0.000 0.485 139 C N 0.798 120.137 119.300 0.066 0.000 2.472 139 C HA 0.137 4.598 4.460 0.000 0.000 0.278 139 C C 1.192 176.101 174.990 -0.134 0.000 1.447 139 C CA 0.420 59.409 59.018 -0.048 0.000 1.773 139 C CB -0.880 26.830 27.740 -0.050 0.000 1.793 139 C HN 0.759 nan 8.230 nan 0.000 0.544 140 G N -0.837 107.858 108.800 -0.175 0.000 2.949 140 G HA2 0.609 4.569 3.960 0.000 0.000 0.285 140 G HA3 0.609 4.569 3.960 0.000 0.000 0.285 140 G C -0.870 174.027 174.900 -0.005 0.000 1.395 140 G CA -0.421 44.597 45.100 -0.137 0.000 0.901 140 G HN -0.062 nan 8.290 nan 0.000 0.519 141 I N 1.006 121.563 120.570 -0.021 0.000 2.529 141 I HA 0.250 4.420 4.170 0.000 0.000 0.284 141 I C 0.309 176.403 176.117 -0.039 0.000 1.082 141 I CA -0.152 61.171 61.300 0.038 0.000 1.406 141 I CB 0.815 38.829 38.000 0.023 0.000 1.405 141 I HN 0.184 nan 8.210 nan 0.000 0.548 142 L N 5.407 126.604 121.223 -0.043 0.000 2.334 142 L HA 0.243 4.583 4.340 0.000 0.000 0.277 142 L C 0.404 177.258 176.870 -0.026 0.000 1.075 142 L CA -0.876 53.896 54.840 -0.114 0.000 0.804 142 L CB 1.056 42.968 42.059 -0.244 0.000 1.174 142 L HN 0.601 nan 8.230 nan 0.000 0.438 143 D N 0.271 120.677 120.400 0.010 0.000 2.447 143 D HA 0.012 4.652 4.640 0.000 0.000 0.265 143 D C 0.369 176.688 176.300 0.031 0.000 1.250 143 D CA -0.473 53.552 54.000 0.043 0.000 1.046 143 D CB 0.599 41.452 40.800 0.088 0.000 1.095 143 D HN 0.367 nan 8.370 nan 0.000 0.555 144 D N -0.924 119.496 120.400 0.034 0.000 2.264 144 D HA -0.099 4.541 4.640 0.000 0.000 0.208 144 D C 0.641 176.956 176.300 0.026 0.000 0.966 144 D CA 0.845 54.860 54.000 0.025 0.000 0.864 144 D CB -0.124 40.689 40.800 0.022 0.000 0.933 144 D HN 0.418 nan 8.370 nan 0.000 0.499 145 D N -0.515 119.908 120.400 0.039 0.000 2.340 145 D HA 0.111 4.752 4.640 0.000 0.000 0.220 145 D C 1.510 177.841 176.300 0.052 0.000 1.039 145 D CA 0.580 54.605 54.000 0.041 0.000 0.866 145 D CB 0.617 41.440 40.800 0.039 0.000 0.913 145 D HN 0.268 nan 8.370 nan 0.000 0.523 146 G N 0.955 109.780 108.800 0.040 0.000 2.157 146 G HA2 -0.307 3.653 3.960 0.000 0.000 0.248 146 G HA3 -0.307 3.653 3.960 0.000 0.000 0.248 146 G C 0.005 174.937 174.900 0.054 0.000 0.979 146 G CA -0.024 45.084 45.100 0.014 0.000 0.650 146 G HN 0.407 nan 8.290 nan 0.000 0.529 147 Y N 1.024 121.306 120.300 -0.031 0.000 2.299 147 Y HA 0.530 5.080 4.550 0.000 0.000 0.326 147 Y C 0.594 176.474 175.900 -0.032 0.000 1.164 147 Y CA -0.806 57.287 58.100 -0.012 0.000 1.234 147 Y CB 1.446 39.906 38.460 -0.001 0.000 1.219 147 Y HN 0.154 nan 8.280 nan 0.000 0.497 148 V N 8.456 127.929 119.914 -0.734 0.000 2.381 148 V HA 0.037 4.157 4.120 0.000 0.000 0.257 148 V C 0.195 175.841 176.094 -0.745 0.000 1.057 148 V CA -0.324 61.605 62.300 -0.619 0.000 1.013 148 V CB -0.512 30.977 31.823 -0.555 0.000 1.069 148 V HN 0.617 nan 8.190 nan 0.000 0.484 149 L N 4.495 125.523 121.223 -0.324 0.000 2.462 149 L HA 0.091 4.431 4.340 0.000 0.000 0.272 149 L C 1.533 178.333 176.870 -0.118 0.000 1.166 149 L CA 0.209 54.982 54.840 -0.112 0.000 0.880 149 L CB 0.061 42.109 42.059 -0.018 0.000 1.142 149 L HN 0.609 nan 8.230 nan 0.000 0.473 150 N N 1.470 120.150 118.700 -0.034 0.000 2.083 150 N HA -0.161 4.579 4.740 0.000 0.000 0.190 150 N C 1.173 176.662 175.510 -0.034 0.000 1.047 150 N CA 1.520 54.544 53.050 -0.043 0.000 0.845 150 N CB 0.232 38.730 38.487 0.018 0.000 1.025 150 N HN 0.627 nan 8.380 nan 0.000 0.428 151 D N -0.507 119.889 120.400 -0.006 0.000 2.149 151 D HA -0.058 4.582 4.640 0.000 0.000 0.201 151 D C 2.019 178.308 176.300 -0.017 0.000 0.972 151 D CA 0.508 54.502 54.000 -0.010 0.000 0.835 151 D CB -0.393 40.408 40.800 0.001 0.000 0.966 151 D HN 0.082 nan 8.370 nan 0.000 0.476 152 V N 0.860 120.766 119.914 -0.013 0.000 2.407 152 V HA -0.219 3.901 4.120 0.000 0.000 0.248 152 V C 2.400 178.480 176.094 -0.023 0.000 1.055 152 V CA 1.618 63.910 62.300 -0.013 0.000 1.049 152 V CB -0.472 31.350 31.823 -0.002 0.000 0.662 152 V HN 0.148 nan 8.190 nan 0.000 0.455 153 S N -0.058 115.618 115.700 -0.040 0.000 2.368 153 S HA -0.126 4.345 4.470 0.000 0.000 0.225 153 S C 1.885 176.456 174.600 -0.048 0.000 1.030 153 S CA 1.608 59.777 58.200 -0.052 0.000 0.999 153 S CB -0.352 62.789 63.200 -0.099 0.000 0.844 153 S HN 0.521 nan 8.310 nan 0.000 0.459 154 I N 1.990 122.531 120.570 -0.049 0.000 2.248 154 I HA -0.241 3.929 4.170 0.000 0.000 0.248 154 I C 1.984 178.072 176.117 -0.048 0.000 1.107 154 I CA 1.202 62.474 61.300 -0.046 0.000 1.373 154 I CB -0.503 37.475 38.000 -0.038 0.000 1.055 154 I HN 0.199 nan 8.210 nan 0.000 0.418 155 D N 0.456 120.829 120.400 -0.045 0.000 2.149 155 D HA -0.132 4.508 4.640 0.000 0.000 0.198 155 D C 2.340 178.595 176.300 -0.075 0.000 0.990 155 D CA 1.209 55.173 54.000 -0.059 0.000 0.839 155 D CB -0.229 40.541 40.800 -0.050 0.000 0.948 155 D HN 0.205 nan 8.370 nan 0.000 0.460 156 V N 1.077 120.968 119.914 -0.037 0.000 2.379 156 V HA -0.180 3.941 4.120 0.000 0.000 0.245 156 V C 2.676 178.758 176.094 -0.021 0.000 1.044 156 V CA 0.956 63.260 62.300 0.007 0.000 1.036 156 V CB -0.507 31.357 31.823 0.068 0.000 0.664 156 V HN 0.158 nan 8.190 nan 0.000 0.453 157 L N -0.274 120.923 121.223 -0.043 0.000 2.079 157 L HA -0.158 4.182 4.340 0.000 0.000 0.210 157 L C 2.491 179.304 176.870 -0.094 0.000 1.081 157 L CA 1.031 55.832 54.840 -0.064 0.000 0.752 157 L CB -0.745 41.282 42.059 -0.053 0.000 0.896 157 L HN 0.191 nan 8.230 nan 0.000 0.433 158 V N -0.109 119.750 119.914 -0.091 0.000 2.295 158 V HA -0.295 3.826 4.120 0.000 0.000 0.246 158 V C 2.648 178.658 176.094 -0.140 0.000 1.049 158 V CA 1.808 64.047 62.300 -0.102 0.000 1.024 158 V CB -0.592 31.180 31.823 -0.085 0.000 0.648 158 V HN 0.419 nan 8.190 nan 0.000 0.447 159 R N -0.425 119.969 120.500 -0.177 0.000 2.091 159 R HA -0.242 4.098 4.340 0.000 0.000 0.238 159 R C 2.424 178.619 176.300 -0.176 0.000 1.136 159 R CA 1.934 57.877 56.100 -0.262 0.000 0.959 159 R CB -0.399 29.558 30.300 -0.570 0.000 0.856 159 R HN 0.622 nan 8.270 nan 0.000 0.437 160 Q N 0.512 120.222 119.800 -0.150 0.000 2.030 160 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 160 Q C 2.117 177.776 176.000 -0.568 0.000 0.986 160 Q CA 1.889 57.498 55.803 -0.323 0.000 0.843 160 Q CB -0.152 28.403 28.738 -0.305 0.000 0.904 160 Q HN 0.380 nan 8.270 nan 0.000 0.420 161 A N 0.768 123.365 122.820 -0.373 0.000 1.908 161 A HA -0.182 4.138 4.320 0.000 0.000 0.218 161 A C 2.097 179.543 177.584 -0.230 0.000 1.181 161 A CA 1.401 53.264 52.037 -0.291 0.000 0.627 161 A CB -0.817 18.102 19.000 -0.134 0.000 0.818 161 A HN 0.482 nan 8.150 nan 0.000 0.445 162 L N 0.372 121.481 121.223 -0.190 0.000 2.079 162 L HA -0.214 4.126 4.340 0.000 0.000 0.210 162 L C 3.059 179.840 176.870 -0.148 0.000 1.081 162 L CA 1.672 56.419 54.840 -0.154 0.000 0.752 162 L CB -0.472 41.537 42.059 -0.083 0.000 0.896 162 L HN 0.649 nan 8.230 nan 0.000 0.433 163 S N -1.482 114.131 115.700 -0.145 0.000 2.402 163 S HA -0.220 4.250 4.470 0.000 0.000 0.229 163 S C 1.759 176.368 174.600 0.014 0.000 1.021 163 S CA 1.070 59.232 58.200 -0.063 0.000 0.974 163 S CB -0.711 62.460 63.200 -0.048 0.000 0.800 163 S HN 0.545 nan 8.310 nan 0.000 0.484 164 H N 1.294 120.307 119.070 -0.095 0.000 2.357 164 H HA 0.152 4.708 4.556 0.000 0.000 0.301 164 H C 2.677 177.922 175.328 -0.139 0.000 1.082 164 H CA 0.758 56.746 56.048 -0.100 0.000 1.342 164 H CB -0.247 29.459 29.762 -0.095 0.000 1.389 164 H HN 0.601 nan 8.280 nan 0.000 0.511 165 A N 1.418 124.172 122.820 -0.110 0.000 1.908 165 A HA -0.197 4.123 4.320 0.000 0.000 0.218 165 A C 2.157 179.595 177.584 -0.242 0.000 1.181 165 A CA 1.509 53.350 52.037 -0.327 0.000 0.627 165 A CB -0.216 18.255 19.000 -0.882 0.000 0.818 165 A HN 0.341 nan 8.150 nan 0.000 0.445 166 E N -0.120 119.985 120.200 -0.158 0.000 2.097 166 E HA -0.207 4.143 4.350 0.000 0.000 0.196 166 E C 2.202 178.818 176.600 0.027 0.000 1.000 166 E CA 1.400 57.811 56.400 0.018 0.000 0.804 166 E CB -0.505 29.216 29.700 0.035 0.000 0.740 166 E HN 0.602 nan 8.360 nan 0.000 0.454 167 A N -0.306 122.523 122.820 0.014 0.000 2.168 167 A HA 0.156 4.476 4.320 0.000 0.000 0.215 167 A C 1.738 179.327 177.584 0.008 0.000 1.152 167 A CA 1.445 53.493 52.037 0.019 0.000 0.716 167 A CB -0.088 18.928 19.000 0.026 0.000 0.794 167 A HN 0.351 nan 8.150 nan 0.000 0.465 168 G N -2.543 106.256 108.800 -0.001 0.000 2.168 168 G HA2 0.183 4.144 3.960 0.000 0.000 0.197 168 G HA3 0.183 4.144 3.960 0.000 0.000 0.197 168 G C 0.355 175.245 174.900 -0.016 0.000 0.997 168 G CA 0.050 45.151 45.100 0.001 0.000 0.658 168 G HN 1.515 nan 8.290 nan 0.000 0.513 169 A N -0.015 122.784 122.820 -0.035 0.000 2.546 169 A HA 0.540 4.860 4.320 0.000 0.000 0.243 169 A C 1.290 178.847 177.584 -0.046 0.000 1.063 169 A CA 1.368 53.373 52.037 -0.054 0.000 0.757 169 A CB 0.261 19.218 19.000 -0.072 0.000 0.991 169 A HN 0.518 nan 8.150 nan 0.000 0.503 170 Q N 0.898 120.671 119.800 -0.046 0.000 2.311 170 Q HA 0.145 4.485 4.340 0.000 0.000 0.203 170 Q C -0.210 175.756 176.000 -0.056 0.000 0.954 170 Q CA 0.952 56.731 55.803 -0.040 0.000 0.885 170 Q CB 0.168 28.885 28.738 -0.035 0.000 0.963 170 Q HN 0.530 nan 8.270 nan 0.000 0.471 171 V N 0.637 120.505 119.914 -0.077 0.000 2.686 171 V HA 0.448 4.568 4.120 0.000 0.000 0.306 171 V C -0.785 175.263 176.094 -0.076 0.000 1.065 171 V CA -1.205 61.040 62.300 -0.090 0.000 0.894 171 V CB 1.960 33.701 31.823 -0.137 0.000 1.004 171 V HN 0.004 nan 8.190 nan 0.000 0.424 172 V N 1.329 121.216 119.914 -0.044 0.000 2.513 172 V HA 1.007 5.127 4.120 0.000 0.000 0.299 172 V C 0.125 176.224 176.094 0.010 0.000 1.035 172 V CA -0.543 61.759 62.300 0.005 0.000 0.889 172 V CB 1.594 33.445 31.823 0.048 0.000 0.988 172 V HN 1.262 nan 8.190 nan 0.000 0.440 173 A N 5.499 128.352 122.820 0.055 0.000 2.586 173 A HA 0.822 5.142 4.320 0.000 0.000 0.320 173 A C -2.860 174.840 177.584 0.194 0.000 1.281 173 A CA -1.710 50.413 52.037 0.143 0.000 0.775 173 A CB 0.832 19.946 19.000 0.191 0.000 1.122 173 A HN 0.749 nan 8.150 nan 0.000 0.470 174 P HA 0.111 nan 4.420 nan 0.000 0.276 174 P C 0.739 178.034 177.300 -0.009 0.000 1.264 174 P CA 0.267 63.400 63.100 0.055 0.000 0.769 174 P CB 1.093 32.815 31.700 0.037 0.000 0.840 175 S N 1.125 116.644 115.700 -0.302 0.000 2.568 175 S HA 0.014 4.485 4.470 0.000 0.000 0.232 175 S C 0.991 175.391 174.600 -0.333 0.000 0.975 175 S CA -0.275 57.482 58.200 -0.738 0.000 0.949 175 S CB -0.423 61.988 63.200 -1.315 0.000 0.829 175 S HN 0.407 nan 8.310 nan 0.000 0.479 176 D N 0.982 121.294 120.400 -0.148 0.000 2.289 176 D HA -0.049 4.591 4.640 0.000 0.000 0.207 176 D C 0.840 177.127 176.300 -0.021 0.000 0.966 176 D CA 0.210 54.158 54.000 -0.087 0.000 0.868 176 D CB -0.377 40.369 40.800 -0.090 0.000 0.943 176 D HN 0.256 nan 8.370 nan 0.000 0.514 177 M N -0.093 119.513 119.600 0.010 0.000 2.576 177 M HA -0.157 4.323 4.480 0.000 0.000 0.200 177 M C -0.423 175.897 176.300 0.034 0.000 0.487 177 M CA 0.675 56.012 55.300 0.062 0.000 0.553 177 M CB -1.635 31.050 32.600 0.143 0.000 2.042 177 M HN 0.214 nan 8.290 nan 0.000 0.758 178 M N 0.266 119.845 119.600 -0.036 0.000 2.242 178 M HA 0.203 4.683 4.480 0.000 0.000 0.344 178 M C 0.685 176.980 176.300 -0.008 0.000 1.140 178 M CA 0.114 55.386 55.300 -0.046 0.000 1.160 178 M CB 0.279 32.833 32.600 -0.077 0.000 1.491 178 M HN 0.047 nan 8.290 nan 0.000 0.459 179 D N 1.384 121.787 120.400 0.005 0.000 2.414 179 D HA 0.295 4.935 4.640 0.000 0.000 0.242 179 D C 1.287 177.589 176.300 0.004 0.000 1.129 179 D CA 0.999 55.007 54.000 0.013 0.000 0.885 179 D CB 0.642 41.457 40.800 0.025 0.000 1.198 179 D HN 0.904 nan 8.370 nan 0.000 0.437 180 G N 2.403 111.205 108.800 0.004 0.000 2.189 180 G HA2 -0.376 3.584 3.960 0.000 0.000 0.267 180 G HA3 -0.376 3.584 3.960 0.000 0.000 0.267 180 G C 1.360 176.256 174.900 -0.007 0.000 0.975 180 G CA 0.804 45.904 45.100 -0.000 0.000 0.644 180 G HN 0.569 nan 8.290 nan 0.000 0.537 181 R N 0.701 121.194 120.500 -0.010 0.000 2.148 181 R HA 0.075 4.415 4.340 0.000 0.000 0.223 181 R C 2.197 178.489 176.300 -0.013 0.000 1.088 181 R CA 1.713 57.803 56.100 -0.017 0.000 0.985 181 R CB -0.645 29.641 30.300 -0.024 0.000 0.880 181 R HN 0.432 nan 8.270 nan 0.000 0.451 182 I N 1.780 122.345 120.570 -0.007 0.000 2.179 182 I HA -0.114 4.056 4.170 0.000 0.000 0.242 182 I C 2.553 178.664 176.117 -0.010 0.000 1.088 182 I CA 1.662 62.958 61.300 -0.007 0.000 1.357 182 I CB -1.814 36.183 38.000 -0.006 0.000 1.051 182 I HN 0.352 nan 8.210 nan 0.000 0.409 183 G N 0.561 109.356 108.800 -0.009 0.000 2.418 183 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 183 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 183 G C 1.861 176.755 174.900 -0.010 0.000 1.158 183 G CA 1.034 46.130 45.100 -0.008 0.000 0.771 183 G HN 0.500 nan 8.290 nan 0.000 0.545 184 A N 0.638 123.449 122.820 -0.014 0.000 1.902 184 A HA 0.080 4.400 4.320 0.000 0.000 0.217 184 A C 2.400 179.971 177.584 -0.023 0.000 1.181 184 A CA 1.233 53.258 52.037 -0.019 0.000 0.623 184 A CB -0.318 18.668 19.000 -0.024 0.000 0.818 184 A HN 0.378 nan 8.150 nan 0.000 0.443 185 I N -1.065 119.491 120.570 -0.024 0.000 2.202 185 I HA -0.223 3.947 4.170 0.000 0.000 0.242 185 I C 2.662 178.770 176.117 -0.016 0.000 1.091 185 I CA 1.630 62.914 61.300 -0.027 0.000 1.368 185 I CB -0.227 37.755 38.000 -0.029 0.000 1.058 185 I HN 0.293 nan 8.210 nan 0.000 0.410 186 R N 1.456 121.950 120.500 -0.010 0.000 2.081 186 R HA -0.225 4.115 4.340 0.000 0.000 0.235 186 R C 2.091 178.391 176.300 0.001 0.000 1.131 186 R CA 1.921 58.019 56.100 -0.003 0.000 0.960 186 R CB -0.555 29.743 30.300 -0.004 0.000 0.856 186 R HN 0.413 nan 8.270 nan 0.000 0.436 187 E N -0.732 119.466 120.200 -0.004 0.000 2.106 187 E HA -0.145 4.205 4.350 0.000 0.000 0.192 187 E C 1.672 178.271 176.600 -0.002 0.000 0.984 187 E CA 1.097 57.495 56.400 -0.004 0.000 0.806 187 E CB -0.158 29.537 29.700 -0.008 0.000 0.750 187 E HN 0.462 nan 8.360 nan 0.000 0.458 188 A N 0.901 123.718 122.820 -0.005 0.000 1.898 188 A HA -0.126 4.194 4.320 0.000 0.000 0.216 188 A C 2.157 179.760 177.584 0.032 0.000 1.181 188 A CA 0.956 52.992 52.037 -0.001 0.000 0.620 188 A CB -0.568 18.420 19.000 -0.019 0.000 0.819 188 A HN 0.284 nan 8.150 nan 0.000 0.442 189 L N -0.642 120.606 121.223 0.041 0.000 2.017 189 L HA -0.176 4.164 4.340 0.000 0.000 0.208 189 L C 2.727 179.649 176.870 0.086 0.000 1.073 189 L CA 1.349 56.250 54.840 0.102 0.000 0.745 189 L CB -0.553 41.545 42.059 0.065 0.000 0.894 189 L HN 0.352 nan 8.230 nan 0.000 0.432 190 E N -0.395 119.827 120.200 0.037 0.000 2.051 190 E HA -0.223 4.127 4.350 0.000 0.000 0.192 190 E C 2.351 178.949 176.600 -0.004 0.000 0.991 190 E CA 1.533 57.942 56.400 0.015 0.000 0.799 190 E CB -0.311 29.393 29.700 0.006 0.000 0.748 190 E HN 0.311 nan 8.360 nan 0.000 0.449 191 S N 0.431 116.129 115.700 -0.004 0.000 2.359 191 S HA -0.166 4.304 4.470 0.000 0.000 0.224 191 S C 1.944 176.524 174.600 -0.034 0.000 1.035 191 S CA 1.443 59.633 58.200 -0.017 0.000 1.018 191 S CB -0.098 63.094 63.200 -0.014 0.000 0.876 191 S HN 0.316 nan 8.310 nan 0.000 0.448 192 A N -0.467 122.337 122.820 -0.027 0.000 2.235 192 A HA 0.443 4.763 4.320 0.000 0.000 0.208 192 A C 1.687 179.133 177.584 -0.231 0.000 1.172 192 A CA 1.084 53.072 52.037 -0.081 0.000 0.786 192 A CB -1.081 17.932 19.000 0.022 0.000 0.804 192 A HN 1.415 nan 8.150 nan 0.000 0.479 193 G N -1.404 107.296 108.800 -0.167 0.000 2.157 193 G HA2 -0.228 3.732 3.960 0.000 0.000 0.248 193 G HA3 -0.228 3.732 3.960 0.000 0.000 0.248 193 G C 0.148 174.914 174.900 -0.223 0.000 0.979 193 G CA 0.281 45.267 45.100 -0.191 0.000 0.650 193 G HN 0.675 nan 8.290 nan 0.000 0.529 194 H N 1.748 120.810 119.070 -0.013 0.000 2.768 194 H HA 0.232 4.788 4.556 0.000 0.000 0.219 194 H C 2.097 177.419 175.328 -0.011 0.000 1.898 194 H CA 0.969 57.011 56.048 -0.011 0.000 1.313 194 H CB -0.317 29.438 29.762 -0.012 0.000 1.701 194 H HN 0.521 nan 8.280 nan 0.000 0.534 195 T N -2.669 111.919 114.554 0.057 0.000 3.035 195 T HA -0.077 4.273 4.350 0.000 0.000 0.268 195 T C 1.259 175.979 174.700 0.034 0.000 1.109 195 T CA 0.554 62.674 62.100 0.034 0.000 1.119 195 T CB 0.255 69.128 68.868 0.010 0.000 0.900 195 T HN 0.262 nan 8.240 nan 0.000 0.503 196 N N 0.814 119.540 118.700 0.043 0.000 2.205 196 N HA 0.193 4.933 4.740 0.000 0.000 0.201 196 N C -0.348 175.175 175.510 0.023 0.000 1.128 196 N CA -0.054 53.013 53.050 0.028 0.000 0.867 196 N CB 0.885 39.386 38.487 0.022 0.000 0.996 196 N HN 0.283 nan 8.380 nan 0.000 0.503 197 V N 2.482 122.417 119.914 0.034 0.000 2.485 197 V HA 0.035 4.155 4.120 0.000 0.000 0.287 197 V C 0.842 176.930 176.094 -0.011 0.000 1.022 197 V CA -0.045 62.258 62.300 0.004 0.000 1.067 197 V CB -0.019 31.797 31.823 -0.011 0.000 0.967 197 V HN 0.050 nan 8.190 nan 0.000 0.479 198 R N 3.350 123.832 120.500 -0.030 0.000 2.539 198 R HA 0.480 4.820 4.340 0.000 0.000 0.275 198 R C -0.696 175.573 176.300 -0.050 0.000 1.077 198 R CA -0.240 55.834 56.100 -0.044 0.000 1.097 198 R CB 1.029 31.289 30.300 -0.067 0.000 1.018 198 R HN 0.541 nan 8.270 nan 0.000 0.483 199 V N 4.162 124.048 119.914 -0.047 0.000 2.357 199 V HA 0.260 4.380 4.120 0.000 0.000 0.284 199 V C -0.212 175.844 176.094 -0.064 0.000 1.018 199 V CA -0.500 61.776 62.300 -0.041 0.000 0.841 199 V CB 1.376 33.186 31.823 -0.021 0.000 0.991 199 V HN 0.720 nan 8.190 nan 0.000 0.437 200 M N 5.508 125.057 119.600 -0.084 0.000 2.152 200 M HA 0.623 5.103 4.480 0.000 0.000 0.354 200 M C 0.276 176.551 176.300 -0.041 0.000 1.173 200 M CA -0.431 54.786 55.300 -0.139 0.000 1.110 200 M CB 0.504 32.942 32.600 -0.270 0.000 1.366 200 M HN 0.727 nan 8.290 nan 0.000 0.415 201 A N 4.172 126.983 122.820 -0.014 0.000 2.450 201 A HA 0.265 4.585 4.320 0.000 0.000 0.255 201 A C -1.196 176.441 177.584 0.088 0.000 1.096 201 A CA -0.119 51.953 52.037 0.059 0.000 0.778 201 A CB -0.037 18.976 19.000 0.020 0.000 1.031 201 A HN 0.772 nan 8.150 nan 0.000 0.494 202 Y N 2.902 123.203 120.300 0.000 0.000 2.613 202 Y HA 0.164 4.714 4.550 0.000 0.000 0.354 202 Y C 1.520 177.417 175.900 -0.005 0.000 1.063 202 Y CA 0.268 58.378 58.100 0.015 0.000 1.384 202 Y CB 0.551 39.025 38.460 0.022 0.000 1.199 202 Y HN 0.723 nan 8.280 nan 0.000 0.517 203 S N 1.979 117.733 115.700 0.090 0.000 2.387 203 S HA 0.147 4.617 4.470 0.000 0.000 0.221 203 S C 1.039 175.642 174.600 0.005 0.000 1.041 203 S CA 0.600 58.818 58.200 0.031 0.000 0.959 203 S CB 0.153 63.346 63.200 -0.011 0.000 0.843 203 S HN 0.570 nan 8.310 nan 0.000 0.488 204 A N 1.831 124.652 122.820 0.002 0.000 2.786 204 A HA 0.518 4.838 4.320 0.000 0.000 0.346 204 A C -0.254 177.264 177.584 -0.110 0.000 1.265 204 A CA -0.450 51.528 52.037 -0.099 0.000 0.858 204 A CB 0.056 19.056 19.000 0.000 0.000 1.118 204 A HN 0.232 nan 8.150 nan 0.000 0.482 205 K N 2.291 122.611 120.400 -0.133 0.000 2.293 205 K HA 0.522 4.842 4.320 0.000 0.000 0.267 205 K C -1.506 175.007 176.600 -0.145 0.000 1.010 205 K CA -0.377 55.905 56.287 -0.009 0.000 0.875 205 K CB 0.591 33.149 32.500 0.097 0.000 1.106 205 K HN 0.528 nan 8.250 nan 0.000 0.450 206 Y N 1.346 121.602 120.300 -0.073 0.000 2.335 206 Y HA 0.309 4.859 4.550 0.000 0.000 0.323 206 Y C 0.637 176.533 175.900 -0.007 0.000 1.224 206 Y CA -0.609 57.421 58.100 -0.117 0.000 1.241 206 Y CB 1.583 39.801 38.460 -0.403 0.000 1.235 206 Y HN 0.655 nan 8.280 nan 0.000 0.492 207 A N 2.438 125.331 122.820 0.122 0.000 2.906 207 A HA 0.361 4.681 4.320 0.000 0.000 0.289 207 A C 0.114 177.713 177.584 0.026 0.000 1.675 207 A CA 0.041 52.111 52.037 0.056 0.000 1.372 207 A CB -0.755 18.244 19.000 -0.001 0.000 1.091 207 A HN 0.478 nan 8.150 nan 0.000 0.579 208 S N 1.177 116.803 115.700 -0.123 0.000 2.532 208 S HA 0.588 5.059 4.470 0.000 0.000 0.301 208 S C 1.069 175.482 174.600 -0.312 0.000 1.083 208 S CA 0.039 58.099 58.200 -0.233 0.000 1.025 208 S CB 1.492 64.443 63.200 -0.415 0.000 1.056 208 S HN 1.127 nan 8.310 nan 0.000 0.494 209 A N 3.194 125.880 122.820 -0.224 0.000 2.167 209 A HA 0.133 4.453 4.320 0.000 0.000 0.214 209 A C 0.923 178.337 177.584 -0.284 0.000 1.151 209 A CA 0.798 52.687 52.037 -0.247 0.000 0.735 209 A CB -0.662 18.167 19.000 -0.284 0.000 0.802 209 A HN 0.886 nan 8.150 nan 0.000 0.467 210 Y N -1.816 118.368 120.300 -0.192 0.000 2.583 210 Y HA -0.066 4.485 4.550 0.000 0.000 0.293 210 Y C 1.171 177.076 175.900 0.008 0.000 1.157 210 Y CA 0.584 58.641 58.100 -0.072 0.000 1.315 210 Y CB -0.274 38.180 38.460 -0.009 0.000 1.021 210 Y HN 0.460 nan 8.280 nan 0.000 0.536 211 Y N -1.007 119.381 120.300 0.148 0.000 2.529 211 Y HA 0.150 4.700 4.550 0.000 0.000 0.290 211 Y C 2.229 178.191 175.900 0.103 0.000 1.177 211 Y CA -0.420 57.737 58.100 0.094 0.000 1.305 211 Y CB -1.171 37.297 38.460 0.014 0.000 1.047 211 Y HN 0.104 nan 8.280 nan 0.000 0.522 212 G N 2.219 111.124 108.800 0.175 0.000 2.833 212 G HA2 -0.324 3.636 3.960 0.000 0.000 0.226 212 G HA3 -0.324 3.636 3.960 0.000 0.000 0.226 212 G C -0.395 174.575 174.900 0.116 0.000 1.228 212 G CA 1.408 46.575 45.100 0.111 0.000 0.779 212 G HN 0.290 nan 8.290 nan 0.000 0.651 213 P HA -0.053 nan 4.420 nan 0.000 0.220 213 P C 1.580 178.878 177.300 -0.002 0.000 1.148 213 P CA 0.710 63.833 63.100 0.039 0.000 0.803 213 P CB -0.150 31.581 31.700 0.052 0.000 0.782 214 F N 0.391 120.324 119.950 -0.029 0.000 2.202 214 F HA -0.116 4.411 4.527 0.000 0.000 0.301 214 F C 1.278 177.009 175.800 -0.115 0.000 1.082 214 F CA 1.074 59.037 58.000 -0.061 0.000 1.313 214 F CB -0.169 38.820 39.000 -0.019 0.000 1.024 214 F HN -0.222 nan 8.300 nan 0.000 0.495 229 R N 1.825 122.223 120.500 -0.171 0.000 2.189 229 R HA 0.075 4.415 4.340 0.000 0.000 0.223 229 R C 1.604 177.587 176.300 -0.528 0.000 1.092 229 R CA 1.580 57.306 56.100 -0.624 0.000 0.989 229 R CB -0.025 30.043 30.300 -0.386 0.000 0.876 229 R HN 0.626 nan 8.270 nan 0.000 0.457 230 A N 0.483 123.182 122.820 -0.201 0.000 2.172 230 A HA -0.122 4.198 4.320 0.000 0.000 0.216 230 A C 1.981 179.535 177.584 -0.050 0.000 1.154 230 A CA 1.651 53.626 52.037 -0.103 0.000 0.701 230 A CB -0.596 18.386 19.000 -0.029 0.000 0.789 230 A HN 0.451 nan 8.150 nan 0.000 0.465 231 T N -3.894 110.653 114.554 -0.011 0.000 3.113 231 T HA 0.091 4.441 4.350 0.000 0.000 0.256 231 T C 1.152 175.981 174.700 0.214 0.000 1.131 231 T CA 1.115 63.308 62.100 0.154 0.000 1.074 231 T CB -0.406 68.657 68.868 0.325 0.000 0.944 231 T HN 0.785 nan 8.240 nan 0.000 0.516 232 Y N -0.747 119.560 120.300 0.011 0.000 2.844 232 Y HA 0.509 5.059 4.550 0.000 0.000 0.256 232 Y C 0.756 176.643 175.900 -0.021 0.000 1.134 232 Y CA -1.131 56.961 58.100 -0.014 0.000 1.209 232 Y CB 0.046 38.476 38.460 -0.051 0.000 1.418 232 Y HN 0.068 nan 8.280 nan 0.000 0.459 233 Q N 1.966 121.620 119.800 -0.244 0.000 2.394 233 Q HA 0.343 4.683 4.340 0.000 0.000 0.248 233 Q C -0.560 175.372 176.000 -0.113 0.000 0.992 233 Q CA -0.240 55.475 55.803 -0.145 0.000 0.888 233 Q CB 1.225 29.855 28.738 -0.180 0.000 1.257 233 Q HN 0.309 nan 8.270 nan 0.000 0.462 234 M N 1.356 120.855 119.600 -0.168 0.000 2.241 234 M HA 0.034 4.515 4.480 0.000 0.000 0.335 234 M C 0.016 176.335 176.300 0.032 0.000 1.122 234 M CA -0.336 54.859 55.300 -0.175 0.000 1.164 234 M CB 0.475 32.724 32.600 -0.585 0.000 1.459 234 M HN 0.528 nan 8.290 nan 0.000 0.461 235 D N 3.354 123.815 120.400 0.101 0.000 2.401 235 D HA 0.079 4.720 4.640 0.000 0.000 0.254 235 D C -1.801 174.729 176.300 0.383 0.000 1.192 235 D CA -1.687 52.423 54.000 0.184 0.000 0.885 235 D CB 1.084 41.961 40.800 0.128 0.000 1.147 235 D HN 0.216 nan 8.370 nan 0.000 0.478 236 P HA -0.175 nan 4.420 nan 0.000 0.218 236 P C 0.773 178.219 177.300 0.243 0.000 1.146 236 P CA 1.544 64.851 63.100 0.345 0.000 0.820 236 P CB 0.149 31.989 31.700 0.234 0.000 0.778 237 A N -2.044 120.893 122.820 0.195 0.000 2.119 237 A HA -0.058 4.262 4.320 0.000 0.000 0.217 237 A C 0.857 178.542 177.584 0.168 0.000 1.153 237 A CA 0.835 52.954 52.037 0.137 0.000 0.692 237 A CB -0.709 18.351 19.000 0.101 0.000 0.799 237 A HN 0.190 nan 8.150 nan 0.000 0.458 238 N N -1.011 117.847 118.700 0.263 0.000 2.400 238 N HA 0.405 5.145 4.740 0.000 0.000 0.288 238 N C 0.412 176.108 175.510 0.309 0.000 1.024 238 N CA 0.147 53.342 53.050 0.242 0.000 0.894 238 N CB 1.758 40.368 38.487 0.205 0.000 1.173 238 N HN 0.106 nan 8.380 nan 0.000 0.487 239 S N 1.138 116.973 115.700 0.225 0.000 2.748 239 S HA 0.043 4.513 4.470 0.000 0.000 0.241 239 S C 0.773 175.489 174.600 0.194 0.000 1.064 239 S CA 0.203 58.534 58.200 0.220 0.000 0.892 239 S CB -0.016 63.276 63.200 0.153 0.000 0.810 239 S HN 0.420 nan 8.310 nan 0.000 0.555 240 D N 1.870 122.370 120.400 0.166 0.000 2.123 240 D HA -0.140 4.501 4.640 0.000 0.000 0.196 240 D C 1.801 178.252 176.300 0.251 0.000 0.992 240 D CA 1.183 55.288 54.000 0.175 0.000 0.833 240 D CB -0.427 40.478 40.800 0.174 0.000 0.954 240 D HN 0.643 nan 8.370 nan 0.000 0.455 241 E N 0.480 120.823 120.200 0.239 0.000 2.118 241 E HA -0.192 4.158 4.350 0.000 0.000 0.195 241 E C 1.955 178.677 176.600 0.204 0.000 0.992 241 E CA 1.037 57.578 56.400 0.236 0.000 0.804 241 E CB 0.008 29.789 29.700 0.135 0.000 0.741 241 E HN 0.187 nan 8.360 nan 0.000 0.458 242 A N 0.964 123.888 122.820 0.174 0.000 1.940 242 A HA -0.160 4.160 4.320 0.000 0.000 0.219 242 A C 2.164 179.839 177.584 0.151 0.000 1.176 242 A CA 1.134 53.255 52.037 0.140 0.000 0.631 242 A CB -0.563 18.558 19.000 0.202 0.000 0.814 242 A HN 0.310 nan 8.150 nan 0.000 0.446 243 L N -1.491 119.834 121.223 0.171 0.000 2.093 243 L HA -0.158 4.182 4.340 0.000 0.000 0.208 243 L C 2.576 179.521 176.870 0.125 0.000 1.085 243 L CA 1.117 56.084 54.840 0.210 0.000 0.755 243 L CB -0.844 41.270 42.059 0.091 0.000 0.904 243 L HN 0.471 nan 8.230 nan 0.000 0.435 244 H N -0.079 119.083 119.070 0.153 0.000 2.387 244 H HA -0.106 4.450 4.556 0.000 0.000 0.299 244 H C 2.192 177.548 175.328 0.046 0.000 1.090 244 H CA 1.102 57.213 56.048 0.104 0.000 1.332 244 H CB 0.169 29.977 29.762 0.076 0.000 1.386 244 H HN 0.335 nan 8.280 nan 0.000 0.516 245 E N 0.614 120.895 120.200 0.135 0.000 2.051 245 E HA -0.106 4.245 4.350 0.000 0.000 0.192 245 E C 2.574 179.151 176.600 -0.038 0.000 0.991 245 E CA 0.607 57.032 56.400 0.041 0.000 0.799 245 E CB -0.302 29.409 29.700 0.017 0.000 0.748 245 E HN 0.192 nan 8.360 nan 0.000 0.449 246 V N 1.633 121.487 119.914 -0.100 0.000 2.295 246 V HA -0.264 3.856 4.120 0.000 0.000 0.246 246 V C 2.487 178.300 176.094 -0.468 0.000 1.049 246 V CA 1.768 63.887 62.300 -0.302 0.000 1.024 246 V CB -0.916 30.661 31.823 -0.409 0.000 0.648 246 V HN 0.258 nan 8.190 nan 0.000 0.447 247 A N 0.131 122.696 122.820 -0.425 0.000 1.892 247 A HA -0.236 4.084 4.320 0.000 0.000 0.218 247 A C 2.430 179.948 177.584 -0.110 0.000 1.188 247 A CA 2.537 54.425 52.037 -0.248 0.000 0.631 247 A CB -0.905 18.156 19.000 0.101 0.000 0.822 247 A HN 0.606 nan 8.150 nan 0.000 0.447 248 A N -0.312 122.480 122.820 -0.046 0.000 1.902 248 A HA -0.164 4.156 4.320 0.000 0.000 0.217 248 A C 1.766 179.324 177.584 -0.042 0.000 1.181 248 A CA 1.885 53.913 52.037 -0.015 0.000 0.623 248 A CB -0.565 18.444 19.000 0.014 0.000 0.818 248 A HN 0.473 nan 8.150 nan 0.000 0.443 249 D N -0.002 120.355 120.400 -0.073 0.000 2.144 249 D HA -0.072 4.568 4.640 0.000 0.000 0.200 249 D C 1.935 178.190 176.300 -0.074 0.000 0.978 249 D CA 0.795 54.757 54.000 -0.064 0.000 0.833 249 D CB -0.293 40.470 40.800 -0.062 0.000 0.961 249 D HN 0.450 nan 8.370 nan 0.000 0.470 250 L N 0.634 121.783 121.223 -0.123 0.000 2.027 250 L HA -0.125 4.215 4.340 0.000 0.000 0.206 250 L C 2.501 179.345 176.870 -0.043 0.000 1.074 250 L CA 1.141 55.924 54.840 -0.095 0.000 0.745 250 L CB -0.405 41.561 42.059 -0.154 0.000 0.898 250 L HN -0.019 nan 8.230 nan 0.000 0.433 251 A N -0.224 122.576 122.820 -0.033 0.000 1.972 251 A HA -0.204 4.116 4.320 0.000 0.000 0.219 251 A C 2.046 179.627 177.584 -0.005 0.000 1.169 251 A CA 1.482 53.516 52.037 -0.005 0.000 0.635 251 A CB -0.404 18.601 19.000 0.008 0.000 0.810 251 A HN 0.461 nan 8.150 nan 0.000 0.446 252 E N -1.664 118.529 120.200 -0.012 0.000 2.511 252 E HA 0.214 4.564 4.350 0.000 0.000 0.196 252 E C 1.032 177.627 176.600 -0.010 0.000 1.066 252 E CA 0.324 56.719 56.400 -0.009 0.000 0.871 252 E CB -0.092 29.602 29.700 -0.010 0.000 0.863 252 E HN 0.760 nan 8.360 nan 0.000 0.520 253 G N 0.713 109.505 108.800 -0.012 0.000 2.154 253 G HA2 -0.213 3.748 3.960 0.000 0.000 0.186 253 G HA3 -0.213 3.748 3.960 0.000 0.000 0.186 253 G C 0.314 175.206 174.900 -0.013 0.000 1.000 253 G CA -0.240 44.855 45.100 -0.009 0.000 0.664 253 G HN 0.415 nan 8.290 nan 0.000 0.513 254 A N 0.331 123.139 122.820 -0.021 0.000 2.540 254 A HA 0.469 4.789 4.320 0.000 0.000 0.239 254 A C 1.192 178.765 177.584 -0.019 0.000 1.061 254 A CA 1.052 53.075 52.037 -0.024 0.000 0.758 254 A CB 0.260 19.241 19.000 -0.033 0.000 0.991 254 A HN 0.284 nan 8.150 nan 0.000 0.502 255 D N 1.117 121.504 120.400 -0.022 0.000 2.305 255 D HA 0.122 4.762 4.640 0.000 0.000 0.206 255 D C 0.075 176.378 176.300 0.004 0.000 0.974 255 D CA 1.202 55.195 54.000 -0.011 0.000 0.871 255 D CB 0.153 40.940 40.800 -0.022 0.000 0.947 255 D HN 0.631 nan 8.370 nan 0.000 0.516 256 M N 0.294 119.883 119.600 -0.018 0.000 2.470 256 M HA 0.255 4.735 4.480 0.000 0.000 0.285 256 M C -1.117 175.192 176.300 0.015 0.000 1.213 256 M CA -0.898 54.421 55.300 0.032 0.000 0.901 256 M CB 3.699 36.200 32.600 -0.166 0.000 1.718 256 M HN -0.295 nan 8.290 nan 0.000 0.469 257 V N 0.015 119.986 119.914 0.096 0.000 2.823 257 V HA 0.912 5.032 4.120 0.000 0.000 0.312 257 V C -1.061 175.086 176.094 0.088 0.000 1.072 257 V CA -0.679 61.645 62.300 0.040 0.000 0.937 257 V CB 2.056 33.870 31.823 -0.014 0.000 1.013 257 V HN 1.035 nan 8.190 nan 0.000 0.430 258 M N 3.805 123.412 119.600 0.011 0.000 2.457 258 M HA 0.799 5.279 4.480 0.000 0.000 0.300 258 M C -1.771 174.536 176.300 0.012 0.000 1.141 258 M CA -0.442 54.849 55.300 -0.015 0.000 0.901 258 M CB 2.304 34.765 32.600 -0.232 0.000 1.687 258 M HN 0.636 nan 8.290 nan 0.000 0.449 259 V N 3.918 123.864 119.914 0.052 0.000 2.472 259 V HA 0.636 4.756 4.120 0.000 0.000 0.290 259 V C -0.637 175.532 176.094 0.125 0.000 1.037 259 V CA -0.598 61.770 62.300 0.114 0.000 0.908 259 V CB 1.662 33.585 31.823 0.165 0.000 0.985 259 V HN 0.827 nan 8.190 nan 0.000 0.454 260 K N 5.691 126.189 120.400 0.163 0.000 2.525 260 K HA 0.541 4.861 4.320 0.000 0.000 0.254 260 K C -2.931 173.765 176.600 0.160 0.000 0.934 260 K CA -1.663 54.739 56.287 0.192 0.000 0.802 260 K CB 3.045 35.692 32.500 0.246 0.000 1.295 260 K HN 0.328 nan 8.250 nan 0.000 0.433 261 P HA 0.107 nan 4.420 nan 0.000 0.291 261 P C -0.114 177.355 177.300 0.281 0.000 1.287 261 P CA -0.104 63.133 63.100 0.228 0.000 0.767 261 P CB 0.565 32.404 31.700 0.231 0.000 1.290 262 G N -1.364 107.614 108.800 0.296 0.000 2.598 262 G HA2 0.008 3.968 3.960 0.000 0.000 0.225 262 G HA3 0.008 3.968 3.960 0.000 0.000 0.225 262 G C 1.322 176.522 174.900 0.500 0.000 1.631 262 G CA 0.161 45.479 45.100 0.363 0.000 0.821 262 G HN 0.383 nan 8.290 nan 0.000 0.610 263 M N 1.257 121.126 119.600 0.448 0.000 2.229 263 M HA 0.026 4.507 4.480 0.000 0.000 0.264 263 M C -0.705 175.578 176.300 -0.029 0.000 1.063 263 M CA 1.159 56.554 55.300 0.159 0.000 1.114 263 M CB -0.368 32.239 32.600 0.012 0.000 1.387 263 M HN 0.108 nan 8.290 nan 0.000 0.420 264 P HA -0.087 nan 4.420 nan 0.000 0.239 264 P C -0.413 176.439 177.300 -0.747 0.000 1.184 264 P CA 1.224 64.062 63.100 -0.437 0.000 0.760 264 P CB -0.198 31.142 31.700 -0.599 0.000 0.884 265 Y N -2.091 118.175 120.300 -0.057 0.000 2.715 265 Y HA 0.283 4.833 4.550 0.000 0.000 0.255 265 Y C 1.617 177.541 175.900 0.040 0.000 1.139 265 Y CA -0.306 57.761 58.100 -0.054 0.000 1.151 265 Y CB -0.364 38.039 38.460 -0.095 0.000 1.201 265 Y HN -0.210 nan 8.280 nan 0.000 0.556 266 L N 0.583 121.860 121.223 0.091 0.000 2.131 266 L HA -0.219 4.121 4.340 0.000 0.000 0.210 266 L C 2.137 179.059 176.870 0.087 0.000 1.092 266 L CA 1.614 56.521 54.840 0.112 0.000 0.759 266 L CB -0.206 41.870 42.059 0.027 0.000 0.903 266 L HN 0.443 nan 8.230 nan 0.000 0.435 267 D N 0.465 120.895 120.400 0.050 0.000 2.144 267 D HA -0.225 4.415 4.640 0.000 0.000 0.199 267 D C 2.015 178.374 176.300 0.098 0.000 0.984 267 D CA 1.224 55.256 54.000 0.053 0.000 0.834 267 D CB -0.220 40.594 40.800 0.024 0.000 0.955 267 D HN 0.237 nan 8.370 nan 0.000 0.465 268 I N 1.218 121.879 120.570 0.151 0.000 2.252 268 I HA -0.179 3.991 4.170 0.000 0.000 0.245 268 I C 2.827 179.049 176.117 0.176 0.000 1.102 268 I CA 0.384 61.804 61.300 0.200 0.000 1.385 268 I CB -1.155 37.028 38.000 0.304 0.000 1.064 268 I HN -0.034 nan 8.210 nan 0.000 0.414 269 V N 1.320 121.337 119.914 0.171 0.000 2.252 269 V HA -0.329 3.791 4.120 0.000 0.000 0.249 269 V C 2.788 178.946 176.094 0.106 0.000 1.056 269 V CA 2.233 64.617 62.300 0.139 0.000 1.022 269 V CB -0.916 31.001 31.823 0.157 0.000 0.641 269 V HN 0.321 nan 8.190 nan 0.000 0.445 270 R N 0.573 121.128 120.500 0.091 0.000 2.097 270 R HA -0.159 4.181 4.340 0.000 0.000 0.236 270 R C 2.420 178.756 176.300 0.059 0.000 1.135 270 R CA 1.947 58.083 56.100 0.061 0.000 0.934 270 R CB -0.573 29.754 30.300 0.045 0.000 0.846 270 R HN 0.473 nan 8.270 nan 0.000 0.431 271 R N -0.651 119.892 120.500 0.073 0.000 2.081 271 R HA -0.057 4.283 4.340 0.000 0.000 0.235 271 R C 2.283 178.634 176.300 0.085 0.000 1.131 271 R CA 1.526 57.663 56.100 0.062 0.000 0.960 271 R CB -0.469 29.877 30.300 0.078 0.000 0.856 271 R HN 0.111 nan 8.270 nan 0.000 0.436 272 V N 1.589 121.592 119.914 0.149 0.000 2.358 272 V HA -0.252 3.868 4.120 0.000 0.000 0.246 272 V C 2.324 178.550 176.094 0.219 0.000 1.047 272 V CA 1.784 64.231 62.300 0.246 0.000 1.035 272 V CB -0.402 31.550 31.823 0.216 0.000 0.658 272 V HN 0.186 nan 8.190 nan 0.000 0.452 273 K N 0.805 121.278 120.400 0.123 0.000 2.026 273 K HA -0.193 4.127 4.320 0.000 0.000 0.208 273 K C 1.718 178.349 176.600 0.051 0.000 1.048 273 K CA 1.968 58.304 56.287 0.082 0.000 0.929 273 K CB -0.750 31.774 32.500 0.041 0.000 0.713 273 K HN 0.432 nan 8.250 nan 0.000 0.439 274 D N 0.499 120.911 120.400 0.020 0.000 2.117 274 D HA -0.128 4.512 4.640 0.000 0.000 0.197 274 D C 1.772 178.021 176.300 -0.086 0.000 0.987 274 D CA 1.031 55.017 54.000 -0.024 0.000 0.829 274 D CB 0.019 40.804 40.800 -0.026 0.000 0.961 274 D HN 0.344 nan 8.370 nan 0.000 0.460 275 E N -0.532 119.569 120.200 -0.166 0.000 2.076 275 E HA -0.037 4.313 4.350 0.000 0.000 0.190 275 E C 1.868 178.174 176.600 -0.490 0.000 0.979 275 E CA 0.600 56.744 56.400 -0.427 0.000 0.807 275 E CB -0.161 29.125 29.700 -0.691 0.000 0.761 275 E HN 0.367 nan 8.360 nan 0.000 0.454 276 F N 0.240 120.191 119.950 0.001 0.000 2.717 276 F HA 0.252 4.779 4.527 0.000 0.000 0.295 276 F C 0.482 176.285 175.800 0.006 0.000 1.117 276 F CA -0.250 57.752 58.000 0.004 0.000 1.361 276 F CB 0.051 39.056 39.000 0.008 0.000 1.112 276 F HN -0.284 nan 8.300 nan 0.000 0.594 277 R N 0.541 121.121 120.500 0.134 0.000 3.109 277 R HA -0.120 4.220 4.340 0.000 0.000 0.241 277 R C -0.326 176.032 176.300 0.097 0.000 0.882 277 R CA 0.329 56.478 56.100 0.082 0.000 0.604 277 R CB -1.960 28.365 30.300 0.042 0.000 1.040 277 R HN 0.265 nan 8.270 nan 0.000 0.480 278 A N 0.808 123.698 122.820 0.118 0.000 2.430 278 A HA 0.766 5.086 4.320 0.000 0.000 0.300 278 A C -2.545 175.083 177.584 0.073 0.000 1.124 278 A CA -1.956 50.138 52.037 0.095 0.000 0.766 278 A CB 1.249 20.307 19.000 0.097 0.000 1.328 278 A HN -0.015 nan 8.150 nan 0.000 0.424 279 P HA 0.260 nan 4.420 nan 0.000 0.265 279 P C -0.709 176.682 177.300 0.153 0.000 1.222 279 P CA 0.696 63.866 63.100 0.116 0.000 0.767 279 P CB 0.617 32.464 31.700 0.246 0.000 0.801 280 T N 4.503 118.992 114.554 -0.109 0.000 2.812 280 T HA 0.590 4.940 4.350 0.000 0.000 0.282 280 T C -0.536 173.916 174.700 -0.412 0.000 0.990 280 T CA -0.110 61.944 62.100 -0.077 0.000 0.960 280 T CB 0.351 69.191 68.868 -0.047 0.000 0.948 280 T HN 0.025 nan 8.240 nan 0.000 0.438 281 F N 1.412 121.317 119.950 -0.075 0.000 2.598 281 F HA 0.825 5.352 4.527 0.000 0.000 0.327 281 F C -0.055 175.660 175.800 -0.141 0.000 1.057 281 F CA -1.037 56.885 58.000 -0.129 0.000 0.957 281 F CB 1.820 40.717 39.000 -0.173 0.000 1.278 281 F HN 0.287 nan 8.300 nan 0.000 0.484 282 V N 1.683 121.557 119.914 -0.066 0.000 2.932 282 V HA 0.476 4.596 4.120 0.000 0.000 0.307 282 V C -2.174 173.793 176.094 -0.213 0.000 1.147 282 V CA -0.639 61.572 62.300 -0.149 0.000 0.951 282 V CB 2.128 33.794 31.823 -0.262 0.000 1.031 282 V HN 0.583 nan 8.190 nan 0.000 0.426 283 Y N 4.801 124.971 120.300 -0.216 0.000 2.369 283 Y HA 0.472 5.022 4.550 0.000 0.000 0.337 283 Y C 0.241 176.077 175.900 -0.107 0.000 0.961 283 Y CA -0.579 57.425 58.100 -0.161 0.000 1.186 283 Y CB 1.564 39.991 38.460 -0.056 0.000 1.139 283 Y HN 0.743 nan 8.280 nan 0.000 0.494 284 Q N 6.684 126.591 119.800 0.177 0.000 2.402 284 Q HA 0.398 4.738 4.340 0.000 0.000 0.238 284 Q C -0.344 175.948 176.000 0.487 0.000 1.126 284 Q CA -0.472 55.517 55.803 0.309 0.000 0.904 284 Q CB 0.220 29.144 28.738 0.309 0.000 1.357 284 Q HN 0.669 nan 8.270 nan 0.000 0.491 285 V N 1.202 121.355 119.914 0.399 0.000 3.385 285 V HA 0.158 4.278 4.120 0.000 0.000 0.301 285 V C 1.460 177.847 176.094 0.489 0.000 1.082 285 V CA 0.459 62.960 62.300 0.335 0.000 1.085 285 V CB 0.997 32.937 31.823 0.193 0.000 1.152 285 V HN 0.902 nan 8.190 nan 0.000 0.465 286 S N 1.015 116.986 115.700 0.452 0.000 2.372 286 S HA -0.155 4.316 4.470 0.000 0.000 0.227 286 S C 1.895 176.671 174.600 0.293 0.000 1.044 286 S CA 1.718 60.080 58.200 0.270 0.000 1.050 286 S CB -1.593 61.737 63.200 0.217 0.000 0.901 286 S HN 1.606 nan 8.310 nan 0.000 0.447 287 G N 1.122 110.117 108.800 0.325 0.000 2.422 287 G HA2 -0.062 3.898 3.960 0.000 0.000 0.218 287 G HA3 -0.062 3.898 3.960 0.000 0.000 0.218 287 G C 1.382 176.510 174.900 0.380 0.000 1.140 287 G CA 0.667 45.963 45.100 0.326 0.000 0.775 287 G HN 0.669 nan 8.290 nan 0.000 0.545 288 E N -0.696 119.745 120.200 0.401 0.000 2.072 288 E HA -0.116 4.234 4.350 0.000 0.000 0.191 288 E C 2.018 178.932 176.600 0.522 0.000 0.985 288 E CA 0.752 57.409 56.400 0.429 0.000 0.801 288 E CB -0.258 29.667 29.700 0.376 0.000 0.750 288 E HN 0.553 nan 8.360 nan 0.000 0.452 289 Y N 1.451 121.933 120.300 0.303 0.000 2.128 289 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 289 Y C 2.246 178.249 175.900 0.171 0.000 1.154 289 Y CA 1.699 59.880 58.100 0.135 0.000 1.149 289 Y CB -0.333 38.081 38.460 -0.078 0.000 0.976 289 Y HN 0.002 nan 8.280 nan 0.000 0.505 290 A N 0.422 123.397 122.820 0.258 0.000 1.877 290 A HA -0.220 4.100 4.320 0.000 0.000 0.216 290 A C 2.369 180.005 177.584 0.086 0.000 1.186 290 A CA 1.978 54.100 52.037 0.142 0.000 0.620 290 A CB -0.853 18.246 19.000 0.165 0.000 0.822 290 A HN 0.614 nan 8.150 nan 0.000 0.443 291 M N -1.611 118.083 119.600 0.157 0.000 2.073 291 M HA -0.229 4.251 4.480 0.000 0.000 0.258 291 M C 2.229 178.556 176.300 0.046 0.000 1.070 291 M CA 2.163 57.524 55.300 0.102 0.000 1.103 291 M CB -0.542 32.125 32.600 0.111 0.000 1.321 291 M HN 0.613 nan 8.290 nan 0.000 0.405 292 H N -1.039 118.090 119.070 0.098 0.000 2.299 292 H HA -0.147 4.409 4.556 0.000 0.000 0.302 292 H C 1.827 177.174 175.328 0.032 0.000 1.078 292 H CA 2.053 58.160 56.048 0.099 0.000 1.323 292 H CB -0.221 29.663 29.762 0.204 0.000 1.381 292 H HN 0.212 nan 8.280 nan 0.000 0.498 293 M N 0.491 120.134 119.600 0.071 0.000 2.080 293 M HA -0.081 4.399 4.480 0.000 0.000 0.260 293 M C 2.393 178.655 176.300 -0.063 0.000 1.068 293 M CA 1.933 57.191 55.300 -0.071 0.000 1.109 293 M CB -0.881 31.477 32.600 -0.403 0.000 1.342 293 M HN 0.313 nan 8.290 nan 0.000 0.405 294 G N -0.955 107.802 108.800 -0.073 0.000 2.440 294 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 294 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 294 G C 1.535 176.302 174.900 -0.222 0.000 1.154 294 G CA 1.184 46.207 45.100 -0.128 0.000 0.767 294 G HN 0.698 nan 8.290 nan 0.000 0.552 295 A N 0.446 123.196 122.820 -0.117 0.000 1.929 295 A HA 0.174 4.494 4.320 0.000 0.000 0.216 295 A C 2.383 179.919 177.584 -0.080 0.000 1.176 295 A CA 1.040 53.029 52.037 -0.079 0.000 0.628 295 A CB -0.249 18.820 19.000 0.115 0.000 0.816 295 A HN 0.373 nan 8.150 nan 0.000 0.444 296 I N -0.561 119.986 120.570 -0.038 0.000 2.252 296 I HA -0.289 3.881 4.170 0.000 0.000 0.245 296 I C 2.710 178.781 176.117 -0.077 0.000 1.102 296 I CA 1.360 62.645 61.300 -0.024 0.000 1.385 296 I CB -0.371 37.634 38.000 0.008 0.000 1.064 296 I HN 0.402 nan 8.210 nan 0.000 0.414 297 Q N 0.483 120.214 119.800 -0.115 0.000 2.167 297 Q HA -0.150 4.191 4.340 0.000 0.000 0.202 297 Q C 1.555 177.427 176.000 -0.213 0.000 0.970 297 Q CA 1.278 57.005 55.803 -0.127 0.000 0.855 297 Q CB -0.224 28.445 28.738 -0.116 0.000 0.911 297 Q HN 0.616 nan 8.270 nan 0.000 0.438 298 N N -0.678 117.780 118.700 -0.403 0.000 2.515 298 N HA 0.006 4.746 4.740 0.000 0.000 0.185 298 N C 0.641 175.899 175.510 -0.420 0.000 1.109 298 N CA 0.238 52.901 53.050 -0.646 0.000 0.903 298 N CB 0.396 37.910 38.487 -1.623 0.000 0.969 298 N HN 0.306 nan 8.380 nan 0.000 0.450 299 G N 0.346 109.034 108.800 -0.187 0.000 2.153 299 G HA2 -0.207 3.753 3.960 0.000 0.000 0.252 299 G HA3 -0.207 3.753 3.960 0.000 0.000 0.252 299 G C 0.333 175.351 174.900 0.197 0.000 0.994 299 G CA 0.047 45.156 45.100 0.014 0.000 0.698 299 G HN 0.386 nan 8.290 nan 0.000 0.521 300 W N -0.454 120.842 121.300 -0.006 0.000 2.640 300 W HA 0.540 5.200 4.660 0.000 0.000 0.268 300 W C 1.292 177.802 176.519 -0.015 0.000 1.263 300 W CA 0.112 57.450 57.345 -0.012 0.000 1.344 300 W CB -0.082 29.369 29.460 -0.016 0.000 1.093 300 W HN 0.213 nan 8.180 nan 0.000 0.603 301 L N -0.350 120.991 121.223 0.196 0.000 2.401 301 L HA 0.639 4.979 4.340 0.000 0.000 0.266 301 L C 0.266 177.174 176.870 0.064 0.000 0.991 301 L CA -1.153 53.751 54.840 0.107 0.000 0.818 301 L CB 1.512 43.625 42.059 0.090 0.000 1.321 301 L HN -0.347 nan 8.230 nan 0.000 0.413 302 A N 1.328 124.173 122.820 0.041 0.000 2.386 302 A HA 0.188 4.508 4.320 0.000 0.000 0.248 302 A C 0.904 178.490 177.584 0.004 0.000 1.082 302 A CA -0.089 51.961 52.037 0.021 0.000 0.789 302 A CB 0.271 19.279 19.000 0.013 0.000 1.025 302 A HN 0.934 nan 8.150 nan 0.000 0.490 303 E N 0.666 120.862 120.200 -0.008 0.000 2.267 303 E HA -0.181 4.169 4.350 0.000 0.000 0.197 303 E C 2.047 178.610 176.600 -0.062 0.000 0.998 303 E CA 1.382 57.761 56.400 -0.034 0.000 0.830 303 E CB -0.108 29.580 29.700 -0.020 0.000 0.751 303 E HN 0.881 nan 8.360 nan 0.000 0.491 304 S N 0.440 116.116 115.700 -0.039 0.000 2.440 304 S HA -0.168 4.302 4.470 0.000 0.000 0.238 304 S C 2.237 176.800 174.600 -0.063 0.000 1.010 304 S CA 1.109 59.282 58.200 -0.046 0.000 0.972 304 S CB -0.776 62.408 63.200 -0.026 0.000 0.774 304 S HN 0.279 nan 8.310 nan 0.000 0.501 305 V N 0.444 120.328 119.914 -0.050 0.000 2.392 305 V HA -0.147 3.973 4.120 0.000 0.000 0.249 305 V C 2.200 178.210 176.094 -0.141 0.000 1.059 305 V CA 1.600 63.878 62.300 -0.036 0.000 1.051 305 V CB -1.223 30.644 31.823 0.075 0.000 0.658 305 V HN 0.514 nan 8.190 nan 0.000 0.455 306 I N 0.078 120.490 120.570 -0.262 0.000 2.091 306 I HA -0.258 3.912 4.170 0.000 0.000 0.239 306 I C 2.702 178.660 176.117 -0.265 0.000 1.061 306 I CA 2.257 63.270 61.300 -0.479 0.000 1.317 306 I CB -0.444 37.163 38.000 -0.655 0.000 1.031 306 I HN 0.268 nan 8.210 nan 0.000 0.401 307 L N 0.122 121.248 121.223 -0.162 0.000 2.141 307 L HA -0.211 4.129 4.340 0.000 0.000 0.209 307 L C 2.589 179.408 176.870 -0.086 0.000 1.094 307 L CA 1.309 56.093 54.840 -0.092 0.000 0.763 307 L CB -0.566 41.457 42.059 -0.059 0.000 0.908 307 L HN 0.367 nan 8.230 nan 0.000 0.437 308 E N 0.275 120.419 120.200 -0.093 0.000 2.077 308 E HA -0.232 4.119 4.350 0.000 0.000 0.193 308 E C 2.292 178.815 176.600 -0.128 0.000 0.989 308 E CA 1.546 57.894 56.400 -0.087 0.000 0.800 308 E CB 0.095 29.757 29.700 -0.064 0.000 0.746 308 E HN 0.479 nan 8.360 nan 0.000 0.452 309 S N 0.374 115.978 115.700 -0.160 0.000 2.382 309 S HA -0.148 4.322 4.470 0.000 0.000 0.228 309 S C 2.030 176.454 174.600 -0.293 0.000 1.027 309 S CA 1.048 59.099 58.200 -0.249 0.000 0.991 309 S CB -0.468 62.554 63.200 -0.297 0.000 0.823 309 S HN 0.319 nan 8.310 nan 0.000 0.469 310 L N 0.778 121.948 121.223 -0.088 0.000 2.209 310 L HA 0.014 4.354 4.340 0.000 0.000 0.207 310 L C 2.916 179.811 176.870 0.041 0.000 1.094 310 L CA 1.253 56.154 54.840 0.101 0.000 0.790 310 L CB -1.126 41.008 42.059 0.125 0.000 0.932 310 L HN 0.324 nan 8.230 nan 0.000 0.447 311 T N 0.291 114.822 114.554 -0.039 0.000 2.788 311 T HA -0.169 4.181 4.350 0.000 0.000 0.268 311 T C 2.067 176.722 174.700 -0.074 0.000 1.044 311 T CA 1.320 63.396 62.100 -0.039 0.000 1.139 311 T CB -0.170 68.669 68.868 -0.049 0.000 0.867 311 T HN 0.432 nan 8.240 nan 0.000 0.454 312 A N 1.131 123.845 122.820 -0.177 0.000 1.908 312 A HA -0.050 4.270 4.320 0.000 0.000 0.218 312 A C 1.919 179.391 177.584 -0.187 0.000 1.181 312 A CA 1.441 53.338 52.037 -0.233 0.000 0.627 312 A CB -0.979 17.796 19.000 -0.375 0.000 0.818 312 A HN 0.451 nan 8.150 nan 0.000 0.445 313 F N 0.499 120.442 119.950 -0.012 0.000 2.134 313 F HA -0.141 4.387 4.527 0.000 0.000 0.299 313 F C 2.350 178.130 175.800 -0.033 0.000 1.097 313 F CA 1.503 59.494 58.000 -0.015 0.000 1.264 313 F CB -0.386 38.607 39.000 -0.012 0.000 1.001 313 F HN 0.070 nan 8.300 nan 0.000 0.479 314 K N 0.251 120.730 120.400 0.133 0.000 2.026 314 K HA -0.165 4.156 4.320 0.000 0.000 0.208 314 K C 2.210 178.823 176.600 0.022 0.000 1.048 314 K CA 1.129 57.446 56.287 0.050 0.000 0.929 314 K CB -0.733 31.781 32.500 0.024 0.000 0.713 314 K HN 0.237 nan 8.250 nan 0.000 0.439 315 R N 0.766 121.271 120.500 0.007 0.000 2.096 315 R HA -0.077 4.263 4.340 0.000 0.000 0.235 315 R C 1.976 178.278 176.300 0.004 0.000 1.127 315 R CA 1.413 57.509 56.100 -0.007 0.000 0.968 315 R CB -0.164 30.121 30.300 -0.026 0.000 0.861 315 R HN 0.162 nan 8.270 nan 0.000 0.440 316 A N -0.729 122.103 122.820 0.021 0.000 2.168 316 A HA 0.106 4.426 4.320 0.000 0.000 0.215 316 A C 1.448 179.056 177.584 0.041 0.000 1.152 316 A CA 1.251 53.311 52.037 0.038 0.000 0.716 316 A CB -0.094 18.949 19.000 0.072 0.000 0.794 316 A HN 0.626 nan 8.150 nan 0.000 0.465 317 G N -2.858 105.959 108.800 0.029 0.000 2.227 317 G HA2 0.226 4.186 3.960 0.000 0.000 0.168 317 G HA3 0.226 4.186 3.960 0.000 0.000 0.168 317 G C 0.325 175.209 174.900 -0.028 0.000 1.006 317 G CA 0.015 45.119 45.100 0.005 0.000 0.684 317 G HN 1.406 nan 8.290 nan 0.000 0.489 318 A N 0.483 123.290 122.820 -0.021 0.000 2.440 318 A HA 0.551 4.871 4.320 0.000 0.000 0.251 318 A C 1.122 178.579 177.584 -0.212 0.000 1.089 318 A CA 0.803 52.766 52.037 -0.124 0.000 0.779 318 A CB 0.328 19.279 19.000 -0.081 0.000 1.022 318 A HN 0.184 nan 8.150 nan 0.000 0.492 319 D N 1.476 121.620 120.400 -0.426 0.000 2.183 319 D HA 0.132 4.772 4.640 0.000 0.000 0.205 319 D C 0.917 176.918 176.300 -0.499 0.000 0.962 319 D CA 1.707 55.430 54.000 -0.462 0.000 0.849 319 D CB 0.340 40.798 40.800 -0.568 0.000 0.978 319 D HN 0.692 nan 8.370 nan 0.000 0.488 320 G N -0.024 108.314 108.800 -0.771 0.000 2.690 320 G HA2 0.604 4.564 3.960 0.000 0.000 0.293 320 G HA3 0.604 4.564 3.960 0.000 0.000 0.293 320 G C -1.477 173.328 174.900 -0.157 0.000 1.399 320 G CA -0.602 44.319 45.100 -0.297 0.000 0.890 320 G HN -0.014 nan 8.290 nan 0.000 0.485 321 I N 0.559 121.080 120.570 -0.082 0.000 2.478 321 I HA 0.279 4.449 4.170 0.000 0.000 0.287 321 I C -0.920 175.068 176.117 -0.214 0.000 1.042 321 I CA -0.656 60.526 61.300 -0.196 0.000 1.067 321 I CB 2.205 40.100 38.000 -0.176 0.000 1.233 321 I HN 0.122 nan 8.210 nan 0.000 0.431 322 L N 5.582 126.603 121.223 -0.337 0.000 2.315 322 L HA 0.497 4.837 4.340 0.000 0.000 0.283 322 L C 0.358 176.942 176.870 -0.477 0.000 1.089 322 L CA 0.479 54.993 54.840 -0.543 0.000 0.833 322 L CB 0.918 42.376 42.059 -1.002 0.000 1.170 322 L HN 0.603 nan 8.230 nan 0.000 0.442 323 T N 1.536 115.859 114.554 -0.385 0.000 3.032 323 T HA 0.344 4.694 4.350 0.000 0.000 0.312 323 T C 0.578 175.113 174.700 -0.276 0.000 1.078 323 T CA -0.375 61.607 62.100 -0.197 0.000 1.028 323 T CB 0.484 69.384 68.868 0.053 0.000 1.091 323 T HN 0.372 nan 8.240 nan 0.000 0.457 324 Y N 2.903 123.139 120.300 -0.107 0.000 2.574 324 Y HA 0.166 4.716 4.550 0.000 0.000 0.294 324 Y C 1.322 177.108 175.900 -0.189 0.000 1.142 324 Y CA 0.472 58.396 58.100 -0.294 0.000 1.314 324 Y CB -0.302 37.760 38.460 -0.663 0.000 0.991 324 Y HN 0.654 nan 8.280 nan 0.000 0.555 325 F N -0.890 119.210 119.950 0.250 0.000 2.804 325 F HA 0.155 4.683 4.527 0.000 0.000 0.303 325 F C 2.089 177.935 175.800 0.076 0.000 1.154 325 F CA 0.067 58.194 58.000 0.212 0.000 1.401 325 F CB -0.809 38.310 39.000 0.198 0.000 1.106 325 F HN 0.025 nan 8.300 nan 0.000 0.568 326 A N 0.329 123.215 122.820 0.110 0.000 1.908 326 A HA -0.249 4.071 4.320 0.000 0.000 0.218 326 A C 2.424 180.027 177.584 0.032 0.000 1.181 326 A CA 1.845 53.891 52.037 0.014 0.000 0.627 326 A CB -0.531 18.385 19.000 -0.140 0.000 0.818 326 A HN 0.359 nan 8.150 nan 0.000 0.445 327 K N -0.789 119.634 120.400 0.038 0.000 2.057 327 K HA -0.175 4.145 4.320 0.000 0.000 0.206 327 K C 2.307 178.995 176.600 0.146 0.000 1.050 327 K CA 1.532 57.886 56.287 0.111 0.000 0.935 327 K CB -0.204 32.419 32.500 0.205 0.000 0.715 327 K HN 0.605 nan 8.250 nan 0.000 0.439 328 Q N -0.268 119.645 119.800 0.188 0.000 2.124 328 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 328 Q C 1.806 177.878 176.000 0.119 0.000 0.977 328 Q CA 1.435 57.346 55.803 0.179 0.000 0.850 328 Q CB -0.056 28.844 28.738 0.269 0.000 0.901 328 Q HN 0.441 nan 8.270 nan 0.000 0.429 329 A N 0.391 123.282 122.820 0.117 0.000 1.897 329 A HA -0.028 4.292 4.320 0.000 0.000 0.215 329 A C 2.247 179.863 177.584 0.053 0.000 1.181 329 A CA 1.298 53.373 52.037 0.065 0.000 0.620 329 A CB -0.845 18.197 19.000 0.070 0.000 0.821 329 A HN 0.491 nan 8.150 nan 0.000 0.443 330 A N 0.118 122.974 122.820 0.060 0.000 1.917 330 A HA -0.243 4.077 4.320 0.000 0.000 0.219 330 A C 1.907 179.524 177.584 0.055 0.000 1.182 330 A CA 1.888 53.956 52.037 0.052 0.000 0.633 330 A CB -0.626 18.408 19.000 0.056 0.000 0.819 330 A HN 0.651 nan 8.150 nan 0.000 0.448 331 E N -0.597 119.644 120.200 0.068 0.000 2.051 331 E HA -0.236 4.114 4.350 0.000 0.000 0.192 331 E C 2.351 178.978 176.600 0.045 0.000 0.991 331 E CA 1.426 57.863 56.400 0.061 0.000 0.799 331 E CB -0.219 29.525 29.700 0.074 0.000 0.748 331 E HN 0.734 nan 8.360 nan 0.000 0.449 332 Q N 0.324 120.148 119.800 0.041 0.000 2.084 332 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 332 Q C 2.379 178.392 176.000 0.021 0.000 0.978 332 Q CA 1.042 56.860 55.803 0.026 0.000 0.844 332 Q CB -0.090 28.657 28.738 0.015 0.000 0.898 332 Q HN 0.314 nan 8.270 nan 0.000 0.426 333 L N 0.034 121.271 121.223 0.023 0.000 2.093 333 L HA -0.143 4.197 4.340 0.000 0.000 0.208 333 L C 2.536 179.419 176.870 0.021 0.000 1.085 333 L CA 0.926 55.778 54.840 0.019 0.000 0.755 333 L CB -0.348 41.722 42.059 0.020 0.000 0.904 333 L HN 0.134 nan 8.230 nan 0.000 0.435 334 R N 0.602 121.118 120.500 0.026 0.000 2.285 334 R HA -0.062 4.278 4.340 0.000 0.000 0.213 334 R C 0.635 176.949 176.300 0.024 0.000 1.068 334 R CA 0.252 56.367 56.100 0.026 0.000 1.004 334 R CB 0.138 30.458 30.300 0.032 0.000 0.873 334 R HN 0.198 nan 8.270 nan 0.000 0.467 335 R N 1.029 121.543 120.500 0.023 0.000 4.886 335 R HA 0.126 4.466 4.340 0.000 0.000 0.181 335 R C 0.029 176.339 176.300 0.017 0.000 1.989 335 R CA 0.350 56.461 56.100 0.019 0.000 1.623 335 R CB -0.278 30.033 30.300 0.018 0.000 1.383 335 R HN 0.309 nan 8.270 nan 0.000 0.847 336 G N 0.000 108.810 108.800 0.017 0.000 5.446 336 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925