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 1q2o_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLVLP RXXXXXXXXX DATA SEQUENCE PPPAEQLLSQ ARDFINQYYS SIKRSGSQAH EERLQEVEAE VASTGTYHLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCSSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRAP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEAPELFVLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFSAAPFSGW YMSTEIGTRD DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINLAV LHSFQLAKVT DATA SEQUENCE IVDHHAATVS FMKHLDNEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YILSPAFRYQ PDPW 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 69 K HA 0.000 nan 4.320 nan 0.000 0.191 69 K C 0.000 176.480 176.600 -0.200 0.000 0.988 69 K CA 0.000 56.116 56.287 -0.285 0.000 0.838 69 K CB 0.000 32.162 32.500 -0.564 0.000 1.064 70 F N 5.376 125.355 119.950 0.048 0.000 2.472 70 F HA 0.274 4.802 4.527 0.002 0.000 0.364 70 F C -1.832 174.057 175.800 0.149 0.000 1.090 70 F CA -1.916 56.134 58.000 0.083 0.000 1.188 70 F CB 0.350 39.416 39.000 0.110 0.000 1.105 70 F HN 0.062 nan 8.300 nan 0.000 0.536 71 P HA 0.040 nan 4.420 nan 0.000 0.271 71 P C -0.779 176.528 177.300 0.012 0.000 1.216 71 P CA -0.441 62.738 63.100 0.132 0.000 0.776 71 P CB 0.941 32.691 31.700 0.083 0.000 0.881 72 R N 2.241 122.657 120.500 -0.140 0.000 2.308 72 R HA 0.410 4.751 4.340 0.002 0.000 0.305 72 R C -1.056 175.055 176.300 -0.316 0.000 1.053 72 R CA -0.492 55.249 56.100 -0.597 0.000 0.957 72 R CB 0.465 30.514 30.300 -0.419 0.000 1.022 72 R HN 0.265 nan 8.270 nan 0.000 0.461 73 V N 5.142 124.846 119.914 -0.350 0.000 2.444 73 V HA 0.351 4.472 4.120 0.002 0.000 0.294 73 V C -0.380 175.619 176.094 -0.159 0.000 1.022 73 V CA -0.753 61.456 62.300 -0.151 0.000 0.850 73 V CB 1.424 33.202 31.823 -0.075 0.000 0.992 73 V HN 0.754 nan 8.190 nan 0.000 0.426 74 K N 3.771 124.103 120.400 -0.114 0.000 2.259 74 K HA 0.455 4.776 4.320 0.002 0.000 0.249 74 K C -0.644 175.874 176.600 -0.137 0.000 0.942 74 K CA -0.716 55.437 56.287 -0.223 0.000 0.816 74 K CB 1.573 33.794 32.500 -0.466 0.000 1.155 74 K HN 0.707 nan 8.250 nan 0.000 0.428 75 N N 3.907 122.513 118.700 -0.157 0.000 2.444 75 N HA 0.101 4.842 4.740 0.002 0.000 0.262 75 N C -0.263 175.206 175.510 -0.068 0.000 0.974 75 N CA -0.354 52.707 53.050 0.020 0.000 0.933 75 N CB 0.509 39.028 38.487 0.053 0.000 1.137 75 N HN 0.669 nan 8.380 nan 0.000 0.498 76 W N 2.119 123.498 121.300 0.132 0.000 2.678 76 W HA 0.089 4.750 4.660 0.002 0.000 0.256 76 W C 2.090 178.663 176.519 0.090 0.000 1.280 76 W CA 0.010 57.426 57.345 0.119 0.000 1.345 76 W CB 0.238 29.791 29.460 0.154 0.000 1.118 76 W HN 0.668 nan 8.180 nan 0.000 0.629 77 E N 0.457 120.802 120.200 0.243 0.000 2.076 77 E HA -0.120 4.231 4.350 0.002 0.000 0.190 77 E C 1.737 178.364 176.600 0.044 0.000 0.979 77 E CA 1.046 57.486 56.400 0.066 0.000 0.807 77 E CB -0.212 29.480 29.700 -0.013 0.000 0.761 77 E HN 0.266 nan 8.360 nan 0.000 0.454 78 L N -1.034 120.214 121.223 0.041 0.000 2.513 78 L HA 0.311 4.652 4.340 0.002 0.000 0.222 78 L C 1.610 178.463 176.870 -0.028 0.000 1.096 78 L CA 0.445 55.289 54.840 0.008 0.000 0.857 78 L CB 0.510 42.577 42.059 0.014 0.000 1.026 78 L HN 0.443 nan 8.230 nan 0.000 0.469 79 G N 0.472 109.228 108.800 -0.073 0.000 2.179 79 G HA2 -0.306 3.655 3.960 0.002 0.000 0.260 79 G HA3 -0.306 3.655 3.960 0.002 0.000 0.260 79 G C 0.406 175.217 174.900 -0.148 0.000 0.977 79 G CA 0.418 45.431 45.100 -0.144 0.000 0.641 79 G HN 0.448 nan 8.290 nan 0.000 0.533 80 S N -0.308 115.329 115.700 -0.105 0.000 2.580 80 S HA 0.744 5.215 4.470 0.002 0.000 0.274 80 S C 0.093 174.623 174.600 -0.118 0.000 1.329 80 S CA -0.354 57.795 58.200 -0.084 0.000 1.036 80 S CB 2.072 65.245 63.200 -0.045 0.000 0.919 80 S HN 0.595 nan 8.310 nan 0.000 0.515 81 I N 1.645 122.159 120.570 -0.093 0.000 2.608 81 I HA 0.560 4.731 4.170 0.002 0.000 0.295 81 I C -0.003 176.069 176.117 -0.075 0.000 1.049 81 I CA -0.495 60.731 61.300 -0.122 0.000 1.063 81 I CB 2.687 40.615 38.000 -0.119 0.000 1.248 81 I HN 0.970 nan 8.210 nan 0.000 0.424 82 T N 0.505 114.973 114.554 -0.144 0.000 2.883 82 T HA 0.626 4.977 4.350 0.002 0.000 0.296 82 T C -1.331 173.233 174.700 -0.228 0.000 1.117 82 T CA -0.829 61.231 62.100 -0.065 0.000 1.006 82 T CB 1.616 70.459 68.868 -0.041 0.000 1.191 82 T HN 0.262 nan 8.240 nan 0.000 0.508 83 Y N 0.298 120.583 120.300 -0.025 0.000 2.350 83 Y HA 0.461 5.012 4.550 0.002 0.000 0.338 83 Y C -0.061 175.806 175.900 -0.055 0.000 0.961 83 Y CA -0.964 57.130 58.100 -0.010 0.000 1.100 83 Y CB 1.745 40.205 38.460 0.000 0.000 1.179 83 Y HN 0.735 nan 8.280 nan 0.000 0.454 84 D N 2.094 122.537 120.400 0.071 0.000 2.339 84 D HA 0.072 4.713 4.640 0.002 0.000 0.241 84 D C 0.727 176.989 176.300 -0.063 0.000 1.183 84 D CA 0.199 54.211 54.000 0.020 0.000 0.859 84 D CB 1.247 42.092 40.800 0.075 0.000 1.067 84 D HN 0.798 nan 8.370 nan 0.000 0.484 85 T N 1.109 115.504 114.554 -0.266 0.000 3.014 85 T HA -0.047 4.304 4.350 0.002 0.000 0.250 85 T C 1.831 176.388 174.700 -0.240 0.000 1.060 85 T CA -0.244 61.498 62.100 -0.597 0.000 1.040 85 T CB 0.105 68.438 68.868 -0.892 0.000 0.971 85 T HN 0.253 nan 8.240 nan 0.000 0.497 86 L N 2.519 123.658 121.223 -0.140 0.000 2.141 86 L HA 0.052 4.394 4.340 0.002 0.000 0.209 86 L C 2.648 179.402 176.870 -0.193 0.000 1.094 86 L CA 1.283 56.081 54.840 -0.070 0.000 0.763 86 L CB -0.964 41.132 42.059 0.062 0.000 0.908 86 L HN 0.665 nan 8.230 nan 0.000 0.437 87 C N -1.466 117.523 119.300 -0.517 0.000 2.409 87 C HA -0.025 4.436 4.460 0.002 0.000 0.288 87 C C 2.787 177.564 174.990 -0.354 0.000 1.395 87 C CA 0.205 58.620 59.018 -1.005 0.000 1.792 87 C CB -2.324 24.801 27.740 -1.024 0.000 1.847 87 C HN 0.583 nan 8.230 nan 0.000 0.534 88 A N -0.068 122.692 122.820 -0.100 0.000 2.070 88 A HA -0.105 4.216 4.320 0.002 0.000 0.220 88 A C 2.256 179.839 177.584 -0.001 0.000 1.159 88 A CA 1.407 53.457 52.037 0.021 0.000 0.656 88 A CB -0.469 18.641 19.000 0.184 0.000 0.800 88 A HN 0.678 nan 8.150 nan 0.000 0.453 89 Q N 0.117 119.908 119.800 -0.015 0.000 2.444 89 Q HA 0.062 4.403 4.340 0.002 0.000 0.206 89 Q C 0.635 176.659 176.000 0.041 0.000 0.948 89 Q CA 0.289 56.106 55.803 0.024 0.000 0.946 89 Q CB -0.223 28.539 28.738 0.041 0.000 1.027 89 Q HN 0.516 nan 8.270 nan 0.000 0.513 90 S N 0.863 116.575 115.700 0.021 0.000 2.505 90 S HA 0.070 4.541 4.470 0.002 0.000 0.276 90 S C 0.766 175.393 174.600 0.045 0.000 1.274 90 S CA -0.127 58.113 58.200 0.067 0.000 1.053 90 S CB 0.527 63.779 63.200 0.087 0.000 0.919 90 S HN 0.095 nan 8.310 nan 0.000 0.490 91 Q N 2.221 122.052 119.800 0.052 0.000 2.189 91 Q HA 0.243 4.585 4.340 0.002 0.000 0.223 91 Q C -0.357 175.664 176.000 0.034 0.000 0.828 91 Q CA -0.004 55.822 55.803 0.038 0.000 0.967 91 Q CB 0.758 29.521 28.738 0.041 0.000 1.139 91 Q HN 0.747 nan 8.270 nan 0.000 0.497 92 Q N 1.019 120.843 119.800 0.041 0.000 2.356 92 Q HA 0.295 4.636 4.340 0.002 0.000 0.270 92 Q C -1.452 174.571 176.000 0.038 0.000 1.058 92 Q CA -0.339 55.483 55.803 0.032 0.000 0.802 92 Q CB 1.394 30.147 28.738 0.024 0.000 1.303 92 Q HN -0.171 nan 8.270 nan 0.000 0.444 93 D N 1.942 122.359 120.400 0.029 0.000 2.304 93 D HA 0.468 5.109 4.640 0.002 0.000 0.247 93 D C 0.141 176.460 176.300 0.032 0.000 1.089 93 D CA 0.230 54.249 54.000 0.031 0.000 0.910 93 D CB 1.371 42.184 40.800 0.023 0.000 1.199 93 D HN 0.675 nan 8.370 nan 0.000 0.426 94 G N 0.701 109.524 108.800 0.039 0.000 2.543 94 G HA2 0.364 4.325 3.960 0.002 0.000 0.267 94 G HA3 0.364 4.325 3.960 0.002 0.000 0.267 94 G C -1.478 173.440 174.900 0.031 0.000 1.406 94 G CA -0.556 44.566 45.100 0.036 0.000 1.048 94 G HN 0.397 nan 8.290 nan 0.000 0.548 95 P HA 0.201 nan 4.420 nan 0.000 0.252 95 P C 0.203 177.520 177.300 0.028 0.000 1.218 95 P CA -0.052 63.066 63.100 0.030 0.000 0.807 95 P CB 0.231 31.951 31.700 0.034 0.000 1.072 96 C N 0.881 120.200 119.300 0.031 0.000 2.500 96 C HA 0.647 5.108 4.460 0.002 0.000 0.367 96 C C 0.993 175.996 174.990 0.022 0.000 1.283 96 C CA 0.122 59.156 59.018 0.027 0.000 2.456 96 C CB 0.965 28.723 27.740 0.031 0.000 2.457 96 C HN 0.403 nan 8.230 nan 0.000 0.632 97 T N -2.038 112.526 114.554 0.017 0.000 2.816 97 T HA 0.413 4.764 4.350 0.002 0.000 0.299 97 T C -2.550 172.156 174.700 0.010 0.000 1.230 97 T CA -1.035 61.073 62.100 0.012 0.000 1.007 97 T CB 1.231 70.105 68.868 0.010 0.000 1.289 97 T HN 0.256 nan 8.240 nan 0.000 0.508 98 P HA 0.028 nan 4.420 nan 0.000 0.219 98 P C 1.502 178.804 177.300 0.003 0.000 1.146 98 P CA 0.618 63.721 63.100 0.004 0.000 0.808 98 P CB 0.132 31.834 31.700 0.002 0.000 0.779 99 R N -0.149 120.353 120.500 0.004 0.000 2.090 99 R HA -0.051 4.290 4.340 0.002 0.000 0.228 99 R C 0.542 176.843 176.300 0.003 0.000 1.110 99 R CA 0.934 57.036 56.100 0.003 0.000 0.973 99 R CB 0.179 30.481 30.300 0.003 0.000 0.869 99 R HN 0.077 nan 8.270 nan 0.000 0.440 100 R N -0.277 120.226 120.500 0.005 0.000 2.594 100 R HA 0.145 4.486 4.340 0.002 0.000 0.265 100 R C -1.806 174.500 176.300 0.009 0.000 1.070 100 R CA -0.736 55.367 56.100 0.005 0.000 0.909 100 R CB 0.090 30.394 30.300 0.006 0.000 1.243 100 R HN 0.082 nan 8.270 nan 0.000 0.455 101 C N 3.898 123.202 119.300 0.008 0.000 2.307 101 C HA 0.581 5.042 4.460 0.002 0.000 0.340 101 C C 0.721 175.723 174.990 0.019 0.000 1.275 101 C CA -0.652 58.373 59.018 0.013 0.000 1.811 101 C CB -0.771 26.972 27.740 0.004 0.000 2.372 101 C HN 0.763 nan 8.230 nan 0.000 0.531 102 L N 5.831 127.071 121.223 0.029 0.000 3.110 102 L HA 0.287 4.628 4.340 0.002 0.000 0.266 102 L C 1.997 178.898 176.870 0.052 0.000 1.257 102 L CA 0.185 55.048 54.840 0.037 0.000 1.038 102 L CB -0.073 42.007 42.059 0.035 0.000 1.395 102 L HN 1.027 nan 8.230 nan 0.000 0.566 103 G N 0.338 109.170 108.800 0.054 0.000 2.470 103 G HA2 -0.262 3.699 3.960 0.002 0.000 0.220 103 G HA3 -0.262 3.699 3.960 0.002 0.000 0.220 103 G C 1.560 176.526 174.900 0.111 0.000 1.121 103 G CA 1.173 46.317 45.100 0.074 0.000 0.766 103 G HN 0.509 nan 8.290 nan 0.000 0.553 104 S N -0.650 115.113 115.700 0.106 0.000 2.593 104 S HA 0.339 4.810 4.470 0.002 0.000 0.217 104 S C 0.621 175.309 174.600 0.147 0.000 0.966 104 S CA -0.490 57.795 58.200 0.141 0.000 0.914 104 S CB -0.027 63.237 63.200 0.106 0.000 0.776 104 S HN -0.015 nan 8.310 nan 0.000 0.523 105 L N 1.995 123.288 121.223 0.118 0.000 2.380 105 L HA 0.285 4.627 4.340 0.002 0.000 0.273 105 L C 1.400 178.360 176.870 0.151 0.000 1.138 105 L CA 0.141 55.047 54.840 0.111 0.000 0.832 105 L CB 0.952 43.056 42.059 0.074 0.000 1.124 105 L HN -0.014 nan 8.230 nan 0.000 0.454 106 V N 3.159 123.170 119.914 0.163 0.000 2.283 106 V HA -0.067 4.055 4.120 0.002 0.000 0.243 106 V C 0.772 176.943 176.094 0.128 0.000 1.039 106 V CA 1.132 63.557 62.300 0.208 0.000 1.016 106 V CB -0.307 31.633 31.823 0.196 0.000 0.650 106 V HN 0.471 nan 8.190 nan 0.000 0.449 107 L N -0.262 120.993 121.223 0.053 0.000 2.330 107 L HA 0.493 4.834 4.340 0.002 0.000 0.271 107 L C -2.389 174.520 176.870 0.065 0.000 1.013 107 L CA -1.838 53.022 54.840 0.033 0.000 0.816 107 L CB 0.870 42.882 42.059 -0.078 0.000 1.287 107 L HN 0.075 nan 8.230 nan 0.000 0.435 108 P HA 0.241 nan 4.420 nan 0.000 0.274 108 P C -0.624 176.696 177.300 0.033 0.000 1.231 108 P CA -0.603 62.533 63.100 0.060 0.000 0.790 108 P CB 0.635 32.376 31.700 0.067 0.000 0.951 120 P HA 0.384 nan 4.420 nan 0.000 0.276 120 P C -2.588 174.715 177.300 0.005 0.000 1.244 120 P CA -1.096 62.003 63.100 -0.002 0.000 0.801 120 P CB -0.669 31.027 31.700 -0.006 0.000 1.006 121 P HA -0.010 nan 4.420 nan 0.000 0.258 121 P C 0.866 178.173 177.300 0.012 0.000 1.172 121 P CA 0.310 63.414 63.100 0.008 0.000 0.762 121 P CB 0.114 31.818 31.700 0.006 0.000 0.764 122 A N 4.590 127.417 122.820 0.012 0.000 1.903 122 A HA -0.280 4.041 4.320 0.002 0.000 0.219 122 A C 1.947 179.538 177.584 0.011 0.000 1.191 122 A CA 1.747 53.792 52.037 0.014 0.000 0.638 122 A CB -0.841 18.166 19.000 0.012 0.000 0.823 122 A HN 0.605 nan 8.150 nan 0.000 0.451 123 E N -1.294 118.910 120.200 0.008 0.000 2.077 123 E HA -0.271 4.080 4.350 0.002 0.000 0.193 123 E C 2.291 178.896 176.600 0.010 0.000 0.989 123 E CA 1.465 57.868 56.400 0.006 0.000 0.800 123 E CB -0.147 29.555 29.700 0.005 0.000 0.746 123 E HN 0.709 nan 8.360 nan 0.000 0.452 124 Q N 1.083 120.890 119.800 0.012 0.000 2.016 124 Q HA -0.163 4.178 4.340 0.002 0.000 0.200 124 Q C 2.101 178.116 176.000 0.025 0.000 0.978 124 Q CA 1.110 56.923 55.803 0.017 0.000 0.833 124 Q CB -0.388 28.358 28.738 0.014 0.000 0.895 124 Q HN 0.244 nan 8.270 nan 0.000 0.427 125 L N -0.145 121.095 121.223 0.029 0.000 2.042 125 L HA -0.109 4.233 4.340 0.002 0.000 0.210 125 L C 2.077 178.972 176.870 0.042 0.000 1.076 125 L CA 1.692 56.562 54.840 0.050 0.000 0.749 125 L CB -1.018 41.078 42.059 0.062 0.000 0.893 125 L HN 0.449 nan 8.230 nan 0.000 0.432 126 L N -0.526 120.703 121.223 0.010 0.000 2.083 126 L HA -0.181 4.160 4.340 0.002 0.000 0.209 126 L C 2.763 179.628 176.870 -0.008 0.000 1.083 126 L CA 2.116 56.940 54.840 -0.026 0.000 0.752 126 L CB -0.900 41.143 42.059 -0.026 0.000 0.899 126 L HN 0.623 nan 8.230 nan 0.000 0.433 127 S N -1.769 113.940 115.700 0.014 0.000 2.383 127 S HA -0.234 4.237 4.470 0.002 0.000 0.227 127 S C 1.875 176.509 174.600 0.055 0.000 1.026 127 S CA 1.115 59.332 58.200 0.028 0.000 0.981 127 S CB -0.614 62.602 63.200 0.026 0.000 0.818 127 S HN 0.636 nan 8.310 nan 0.000 0.472 128 Q N 1.102 120.942 119.800 0.066 0.000 2.119 128 Q HA 0.100 4.441 4.340 0.002 0.000 0.201 128 Q C 2.622 178.719 176.000 0.162 0.000 0.972 128 Q CA 1.281 57.146 55.803 0.103 0.000 0.847 128 Q CB -0.492 28.298 28.738 0.087 0.000 0.903 128 Q HN 0.760 nan 8.270 nan 0.000 0.433 129 A N 1.282 124.175 122.820 0.121 0.000 1.873 129 A HA -0.183 4.138 4.320 0.002 0.000 0.215 129 A C 2.010 179.668 177.584 0.123 0.000 1.186 129 A CA 1.199 53.300 52.037 0.108 0.000 0.616 129 A CB -0.393 18.433 19.000 -0.290 0.000 0.823 129 A HN 0.181 nan 8.150 nan 0.000 0.442 130 R N -0.622 119.910 120.500 0.053 0.000 2.091 130 R HA -0.190 4.151 4.340 0.002 0.000 0.238 130 R C 2.049 178.424 176.300 0.125 0.000 1.136 130 R CA 1.775 57.916 56.100 0.068 0.000 0.959 130 R CB -0.479 29.839 30.300 0.030 0.000 0.856 130 R HN 0.731 nan 8.270 nan 0.000 0.437 131 D N -0.059 120.423 120.400 0.137 0.000 2.123 131 D HA -0.213 4.428 4.640 0.002 0.000 0.196 131 D C 1.669 178.090 176.300 0.203 0.000 0.992 131 D CA 1.067 55.158 54.000 0.151 0.000 0.833 131 D CB -0.085 40.802 40.800 0.144 0.000 0.954 131 D HN 0.134 nan 8.370 nan 0.000 0.455 132 F N 0.818 120.853 119.950 0.141 0.000 2.113 132 F HA -0.073 4.456 4.527 0.002 0.000 0.297 132 F C 1.964 177.898 175.800 0.223 0.000 1.103 132 F CA 1.034 59.150 58.000 0.195 0.000 1.248 132 F CB -0.278 38.843 39.000 0.202 0.000 0.999 132 F HN -0.009 nan 8.300 nan 0.000 0.475 133 I N 0.905 121.473 120.570 -0.004 0.000 2.286 133 I HA -0.297 3.874 4.170 0.002 0.000 0.248 133 I C 1.969 178.096 176.117 0.017 0.000 1.115 133 I CA 1.150 62.444 61.300 -0.010 0.000 1.392 133 I CB -1.625 36.492 38.000 0.196 0.000 1.065 133 I HN 0.243 nan 8.210 nan 0.000 0.418 134 N N 0.866 119.607 118.700 0.069 0.000 2.120 134 N HA -0.176 4.565 4.740 0.002 0.000 0.188 134 N C 1.846 177.301 175.510 -0.091 0.000 1.024 134 N CA 1.048 54.125 53.050 0.045 0.000 0.852 134 N CB -0.284 38.281 38.487 0.130 0.000 1.003 134 N HN 0.495 nan 8.380 nan 0.000 0.424 135 Q N -0.551 119.205 119.800 -0.073 0.000 2.050 135 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 135 Q C 1.798 177.573 176.000 -0.374 0.000 0.980 135 Q CA 1.312 57.081 55.803 -0.057 0.000 0.840 135 Q CB -0.268 28.581 28.738 0.185 0.000 0.898 135 Q HN 0.454 nan 8.270 nan 0.000 0.424 136 Y N 0.008 119.828 120.300 -0.801 0.000 2.145 136 Y HA -0.293 4.258 4.550 0.002 0.000 0.286 136 Y C 1.716 177.039 175.900 -0.962 0.000 1.145 136 Y CA 1.619 58.952 58.100 -1.279 0.000 1.148 136 Y CB -0.471 37.330 38.460 -1.098 0.000 0.981 136 Y HN 0.089 nan 8.280 nan 0.000 0.507 137 Y N -0.382 119.480 120.300 -0.729 0.000 2.352 137 Y HA -0.180 4.372 4.550 0.002 0.000 0.292 137 Y C 2.734 178.301 175.900 -0.555 0.000 1.136 137 Y CA 1.621 59.284 58.100 -0.728 0.000 1.227 137 Y CB -0.430 37.510 38.460 -0.866 0.000 0.991 137 Y HN 0.093 nan 8.280 nan 0.000 0.545 138 S N -0.754 114.729 115.700 -0.361 0.000 2.383 138 S HA -0.186 4.285 4.470 0.002 0.000 0.227 138 S C 2.236 176.678 174.600 -0.263 0.000 1.026 138 S CA 1.278 59.343 58.200 -0.225 0.000 0.981 138 S CB -0.518 62.605 63.200 -0.129 0.000 0.818 138 S HN 0.630 nan 8.310 nan 0.000 0.472 139 S N 2.364 117.813 115.700 -0.418 0.000 2.423 139 S HA -0.022 4.449 4.470 0.002 0.000 0.231 139 S C 1.532 175.921 174.600 -0.352 0.000 1.014 139 S CA 0.880 58.878 58.200 -0.336 0.000 0.965 139 S CB -0.779 62.145 63.200 -0.462 0.000 0.785 139 S HN 0.728 nan 8.310 nan 0.000 0.495 140 I N -2.440 117.818 120.570 -0.521 0.000 3.891 140 I HA 0.432 4.603 4.170 0.002 0.000 0.331 140 I C -0.034 175.931 176.117 -0.253 0.000 1.406 140 I CA -0.673 60.383 61.300 -0.407 0.000 1.139 140 I CB -0.505 37.146 38.000 -0.581 0.000 1.056 140 I HN -0.006 nan 8.210 nan 0.000 0.399 141 K N 1.801 122.078 120.400 -0.204 0.000 3.071 141 K HA -0.186 4.136 4.320 0.002 0.000 0.265 141 K C 0.074 176.625 176.600 -0.082 0.000 1.060 141 K CA 0.793 57.010 56.287 -0.117 0.000 0.767 141 K CB -1.469 30.980 32.500 -0.084 0.000 1.241 141 K HN 0.618 nan 8.250 nan 0.000 0.486 142 R N 0.168 120.619 120.500 -0.081 0.000 2.690 142 R HA 0.098 4.439 4.340 0.002 0.000 0.419 142 R C -0.113 176.235 176.300 0.080 0.000 1.090 142 R CA -0.236 55.876 56.100 0.019 0.000 1.064 142 R CB 1.291 31.635 30.300 0.073 0.000 1.391 142 R HN 0.116 nan 8.270 nan 0.000 0.586 143 S N -0.060 115.656 115.700 0.026 0.000 2.549 143 S HA 0.252 4.723 4.470 0.002 0.000 0.286 143 S C 1.465 176.164 174.600 0.165 0.000 1.314 143 S CA 1.343 59.595 58.200 0.086 0.000 1.062 143 S CB 0.668 63.889 63.200 0.034 0.000 0.865 143 S HN 0.711 nan 8.310 nan 0.000 0.498 144 G N 3.115 112.126 108.800 0.352 0.000 2.212 144 G HA2 -0.319 3.642 3.960 0.002 0.000 0.266 144 G HA3 -0.319 3.642 3.960 0.002 0.000 0.266 144 G C 0.392 175.301 174.900 0.016 0.000 0.978 144 G CA 0.699 45.848 45.100 0.082 0.000 0.632 144 G HN 1.659 nan 8.290 nan 0.000 0.537 145 S N -0.671 115.060 115.700 0.053 0.000 2.612 145 S HA 0.318 4.789 4.470 0.002 0.000 0.253 145 S C 1.425 176.004 174.600 -0.035 0.000 1.346 145 S CA 0.884 59.092 58.200 0.014 0.000 0.976 145 S CB 0.943 64.172 63.200 0.048 0.000 0.949 145 S HN 0.712 nan 8.310 nan 0.000 0.584 146 Q N 0.474 120.258 119.800 -0.026 0.000 2.079 146 Q HA -0.065 4.277 4.340 0.002 0.000 0.200 146 Q C 2.250 178.215 176.000 -0.058 0.000 0.974 146 Q CA 1.362 57.140 55.803 -0.041 0.000 0.840 146 Q CB -0.829 27.898 28.738 -0.017 0.000 0.898 146 Q HN 0.902 nan 8.270 nan 0.000 0.430 147 A N 0.433 123.238 122.820 -0.026 0.000 1.908 147 A HA -0.271 4.050 4.320 0.002 0.000 0.218 147 A C 1.927 179.354 177.584 -0.261 0.000 1.181 147 A CA 1.791 53.821 52.037 -0.012 0.000 0.627 147 A CB -1.189 17.913 19.000 0.171 0.000 0.818 147 A HN 0.739 nan 8.150 nan 0.000 0.445 148 H N -0.554 118.084 119.070 -0.721 0.000 2.290 148 H HA -0.153 4.404 4.556 0.002 0.000 0.298 148 H C 2.116 177.123 175.328 -0.535 0.000 1.087 148 H CA 1.617 56.944 56.048 -1.202 0.000 1.291 148 H CB 0.038 29.304 29.762 -0.827 0.000 1.369 148 H HN 0.633 nan 8.280 nan 0.000 0.492 149 E N 0.227 120.238 120.200 -0.315 0.000 2.077 149 E HA -0.176 4.175 4.350 0.002 0.000 0.193 149 E C 2.232 178.734 176.600 -0.162 0.000 0.989 149 E CA 1.284 57.521 56.400 -0.272 0.000 0.800 149 E CB 0.024 29.608 29.700 -0.194 0.000 0.746 149 E HN 0.660 nan 8.360 nan 0.000 0.452 150 E N 0.421 120.554 120.200 -0.113 0.000 2.106 150 E HA -0.189 4.162 4.350 0.002 0.000 0.192 150 E C 2.161 178.745 176.600 -0.028 0.000 0.984 150 E CA 0.654 57.022 56.400 -0.054 0.000 0.806 150 E CB -0.038 29.649 29.700 -0.022 0.000 0.750 150 E HN -0.032 nan 8.360 nan 0.000 0.458 151 R N 1.447 121.931 120.500 -0.027 0.000 2.075 151 R HA -0.076 4.266 4.340 0.002 0.000 0.232 151 R C 2.145 178.462 176.300 0.029 0.000 1.126 151 R CA 1.092 57.222 56.100 0.050 0.000 0.963 151 R CB -0.619 29.769 30.300 0.148 0.000 0.858 151 R HN 0.146 nan 8.270 nan 0.000 0.435 152 L N 0.246 121.455 121.223 -0.022 0.000 2.083 152 L HA -0.205 4.136 4.340 0.002 0.000 0.209 152 L C 2.489 179.328 176.870 -0.052 0.000 1.083 152 L CA 1.646 56.461 54.840 -0.041 0.000 0.752 152 L CB -0.407 41.586 42.059 -0.109 0.000 0.899 152 L HN 0.349 nan 8.230 nan 0.000 0.433 153 Q N -0.469 119.301 119.800 -0.051 0.000 2.172 153 Q HA -0.195 4.147 4.340 0.002 0.000 0.200 153 Q C 2.049 178.040 176.000 -0.016 0.000 0.964 153 Q CA 1.152 56.932 55.803 -0.038 0.000 0.855 153 Q CB -0.021 28.694 28.738 -0.038 0.000 0.918 153 Q HN 0.552 nan 8.270 nan 0.000 0.444 154 E N 0.104 120.306 120.200 0.003 0.000 2.051 154 E HA -0.163 4.188 4.350 0.002 0.000 0.192 154 E C 2.121 178.737 176.600 0.027 0.000 0.991 154 E CA 1.349 57.768 56.400 0.032 0.000 0.799 154 E CB 0.054 29.792 29.700 0.062 0.000 0.748 154 E HN 0.120 nan 8.360 nan 0.000 0.449 155 V N 1.880 121.786 119.914 -0.013 0.000 2.295 155 V HA -0.239 3.883 4.120 0.002 0.000 0.246 155 V C 2.217 178.247 176.094 -0.108 0.000 1.049 155 V CA 1.678 63.908 62.300 -0.117 0.000 1.024 155 V CB -0.473 31.178 31.823 -0.287 0.000 0.648 155 V HN 0.224 nan 8.190 nan 0.000 0.447 156 E N 0.422 120.576 120.200 -0.078 0.000 2.058 156 E HA -0.249 4.102 4.350 0.002 0.000 0.194 156 E C 2.381 178.969 176.600 -0.020 0.000 0.997 156 E CA 1.623 57.991 56.400 -0.054 0.000 0.801 156 E CB -0.414 29.260 29.700 -0.044 0.000 0.746 156 E HN 0.590 nan 8.360 nan 0.000 0.450 157 A N 1.341 124.159 122.820 -0.003 0.000 1.877 157 A HA -0.229 4.092 4.320 0.002 0.000 0.216 157 A C 2.081 179.687 177.584 0.037 0.000 1.186 157 A CA 1.659 53.706 52.037 0.016 0.000 0.620 157 A CB -0.471 18.541 19.000 0.021 0.000 0.822 157 A HN 0.214 nan 8.150 nan 0.000 0.443 158 E N -0.546 119.690 120.200 0.059 0.000 2.072 158 E HA -0.096 4.255 4.350 0.002 0.000 0.191 158 E C 1.966 178.623 176.600 0.096 0.000 0.985 158 E CA 1.162 57.623 56.400 0.103 0.000 0.801 158 E CB -0.062 29.745 29.700 0.179 0.000 0.750 158 E HN 0.369 nan 8.360 nan 0.000 0.452 159 V N 0.981 120.936 119.914 0.067 0.000 2.358 159 V HA -0.238 3.883 4.120 0.002 0.000 0.246 159 V C 2.314 178.432 176.094 0.039 0.000 1.047 159 V CA 1.717 64.052 62.300 0.058 0.000 1.035 159 V CB -0.596 31.236 31.823 0.014 0.000 0.658 159 V HN 0.338 nan 8.190 nan 0.000 0.452 160 A N -0.504 122.330 122.820 0.024 0.000 1.933 160 A HA -0.182 4.140 4.320 0.002 0.000 0.218 160 A C 2.451 180.051 177.584 0.026 0.000 1.175 160 A CA 2.322 54.371 52.037 0.019 0.000 0.628 160 A CB -0.483 18.523 19.000 0.010 0.000 0.814 160 A HN 0.515 nan 8.150 nan 0.000 0.444 161 S N -1.340 114.382 115.700 0.035 0.000 2.439 161 S HA -0.036 4.435 4.470 0.002 0.000 0.224 161 S C 1.933 176.560 174.600 0.045 0.000 1.029 161 S CA 1.501 59.724 58.200 0.038 0.000 0.946 161 S CB -0.041 63.183 63.200 0.040 0.000 0.797 161 S HN 0.880 nan 8.310 nan 0.000 0.504 162 T N -2.774 111.816 114.554 0.059 0.000 2.975 162 T HA 0.470 4.821 4.350 0.002 0.000 0.257 162 T C 1.427 176.161 174.700 0.058 0.000 1.003 162 T CA 0.883 63.023 62.100 0.065 0.000 0.932 162 T CB 0.587 69.511 68.868 0.094 0.000 1.087 162 T HN 0.499 nan 8.240 nan 0.000 0.512 163 G N 0.209 109.042 108.800 0.055 0.000 2.176 163 G HA2 -0.175 3.787 3.960 0.002 0.000 0.253 163 G HA3 -0.175 3.787 3.960 0.002 0.000 0.253 163 G C 0.187 175.120 174.900 0.055 0.000 0.979 163 G CA 0.504 45.631 45.100 0.045 0.000 0.641 163 G HN 1.019 nan 8.290 nan 0.000 0.530 164 T N -1.457 113.145 114.554 0.080 0.000 2.648 164 T HA 0.712 5.063 4.350 0.002 0.000 0.304 164 T C -1.154 173.657 174.700 0.184 0.000 1.312 164 T CA 0.439 62.590 62.100 0.086 0.000 1.023 164 T CB 1.426 70.265 68.868 -0.049 0.000 1.612 164 T HN 1.530 nan 8.240 nan 0.000 0.487 165 Y N -0.860 119.354 120.300 -0.144 0.000 2.853 165 Y HA 0.831 5.382 4.550 0.002 0.000 0.326 165 Y C -1.714 173.982 175.900 -0.339 0.000 1.384 165 Y CA -1.216 56.843 58.100 -0.069 0.000 1.077 165 Y CB 0.924 39.399 38.460 0.024 0.000 1.395 165 Y HN 0.760 nan 8.280 nan 0.000 0.451 166 H N 0.569 119.633 119.070 -0.010 0.000 2.717 166 H HA 0.603 5.160 4.556 0.002 0.000 0.366 166 H C -1.145 174.193 175.328 0.017 0.000 1.132 166 H CA -0.800 55.182 56.048 -0.109 0.000 1.180 166 H CB 2.013 31.774 29.762 -0.002 0.000 1.678 166 H HN 0.707 nan 8.280 nan 0.000 0.537 167 L N 2.476 123.736 121.223 0.061 0.000 2.395 167 L HA 0.411 4.753 4.340 0.002 0.000 0.269 167 L C 0.475 177.413 176.870 0.113 0.000 1.133 167 L CA -0.903 54.017 54.840 0.133 0.000 0.812 167 L CB 0.445 42.557 42.059 0.089 0.000 1.125 167 L HN 0.394 nan 8.230 nan 0.000 0.452 168 R N 1.233 121.783 120.500 0.084 0.000 2.531 168 R HA 0.049 4.390 4.340 0.002 0.000 0.273 168 R C 0.933 177.228 176.300 -0.008 0.000 1.070 168 R CA -0.273 55.848 56.100 0.035 0.000 1.112 168 R CB 0.545 30.852 30.300 0.012 0.000 1.049 168 R HN 0.663 nan 8.270 nan 0.000 0.508 169 E N 1.123 121.317 120.200 -0.010 0.000 2.130 169 E HA -0.231 4.120 4.350 0.002 0.000 0.196 169 E C 1.254 177.835 176.600 -0.031 0.000 0.998 169 E CA 2.063 58.446 56.400 -0.029 0.000 0.806 169 E CB 0.203 29.890 29.700 -0.022 0.000 0.738 169 E HN 0.663 nan 8.360 nan 0.000 0.459 170 S N 0.148 115.830 115.700 -0.031 0.000 2.382 170 S HA -0.200 4.271 4.470 0.002 0.000 0.228 170 S C 1.771 176.337 174.600 -0.056 0.000 1.027 170 S CA 1.339 59.537 58.200 -0.003 0.000 0.991 170 S CB -0.316 62.909 63.200 0.042 0.000 0.823 170 S HN 0.350 nan 8.310 nan 0.000 0.469 171 E N 0.924 120.967 120.200 -0.261 0.000 2.106 171 E HA -0.011 4.340 4.350 0.002 0.000 0.192 171 E C 2.027 178.740 176.600 0.187 0.000 0.984 171 E CA 0.970 57.224 56.400 -0.243 0.000 0.806 171 E CB -0.313 29.274 29.700 -0.188 0.000 0.750 171 E HN 0.428 nan 8.360 nan 0.000 0.458 172 L N 0.737 121.986 121.223 0.043 0.000 2.046 172 L HA -0.156 4.185 4.340 0.002 0.000 0.208 172 L C 2.147 179.002 176.870 -0.025 0.000 1.077 172 L CA 1.363 56.172 54.840 -0.051 0.000 0.747 172 L CB -0.254 41.708 42.059 -0.161 0.000 0.896 172 L HN -0.050 nan 8.230 nan 0.000 0.432 173 V N -0.498 119.430 119.914 0.024 0.000 2.295 173 V HA -0.306 3.815 4.120 0.002 0.000 0.246 173 V C 2.329 178.510 176.094 0.145 0.000 1.049 173 V CA 2.135 64.462 62.300 0.045 0.000 1.024 173 V CB -0.927 30.925 31.823 0.047 0.000 0.648 173 V HN 0.577 nan 8.190 nan 0.000 0.447 174 F N 2.097 122.125 119.950 0.130 0.000 2.126 174 F HA -0.067 4.461 4.527 0.002 0.000 0.299 174 F C 2.147 178.089 175.800 0.238 0.000 1.096 174 F CA 1.743 59.874 58.000 0.219 0.000 1.255 174 F CB -0.912 38.286 39.000 0.331 0.000 0.997 174 F HN 0.124 nan 8.300 nan 0.000 0.479 175 G N -0.220 108.683 108.800 0.171 0.000 2.418 175 G HA2 -0.213 3.748 3.960 0.002 0.000 0.217 175 G HA3 -0.213 3.748 3.960 0.002 0.000 0.217 175 G C 1.821 176.611 174.900 -0.183 0.000 1.158 175 G CA 0.850 45.946 45.100 -0.006 0.000 0.771 175 G HN 0.640 nan 8.290 nan 0.000 0.545 176 A N 0.788 123.527 122.820 -0.134 0.000 1.898 176 A HA 0.024 4.345 4.320 0.002 0.000 0.216 176 A C 2.308 179.898 177.584 0.009 0.000 1.181 176 A CA 1.922 53.885 52.037 -0.124 0.000 0.620 176 A CB -0.324 18.634 19.000 -0.071 0.000 0.819 176 A HN 0.378 nan 8.150 nan 0.000 0.442 177 K N -0.714 119.725 120.400 0.064 0.000 2.097 177 K HA -0.122 4.199 4.320 0.002 0.000 0.205 177 K C 2.261 178.928 176.600 0.111 0.000 1.050 177 K CA 1.283 57.713 56.287 0.238 0.000 0.938 177 K CB -0.122 32.550 32.500 0.287 0.000 0.718 177 K HN 0.376 nan 8.250 nan 0.000 0.442 178 Q N 0.170 119.855 119.800 -0.193 0.000 2.119 178 Q HA -0.068 4.273 4.340 0.002 0.000 0.201 178 Q C 2.172 178.034 176.000 -0.230 0.000 0.972 178 Q CA 1.433 57.030 55.803 -0.344 0.000 0.847 178 Q CB -0.243 28.192 28.738 -0.506 0.000 0.903 178 Q HN 0.322 nan 8.270 nan 0.000 0.433 179 A N 0.148 122.840 122.820 -0.214 0.000 1.933 179 A HA -0.178 4.143 4.320 0.002 0.000 0.218 179 A C 1.810 179.422 177.584 0.046 0.000 1.175 179 A CA 1.323 53.191 52.037 -0.282 0.000 0.628 179 A CB -0.878 17.640 19.000 -0.803 0.000 0.814 179 A HN 0.523 nan 8.150 nan 0.000 0.444 180 W N 0.946 122.250 121.300 0.007 0.000 2.379 180 W HA -0.103 4.558 4.660 0.002 0.000 0.307 180 W C 2.323 178.799 176.519 -0.073 0.000 1.200 180 W CA 1.458 58.843 57.345 0.068 0.000 1.297 180 W CB -0.726 28.769 29.460 0.059 0.000 1.140 180 W HN 0.360 nan 8.180 nan 0.000 0.507 181 R N 0.363 120.775 120.500 -0.147 0.000 2.117 181 R HA -0.202 4.140 4.340 0.002 0.000 0.243 181 R C 1.589 177.713 176.300 -0.293 0.000 1.143 181 R CA 1.897 57.679 56.100 -0.531 0.000 0.968 181 R CB -0.572 29.084 30.300 -1.073 0.000 0.863 181 R HN 0.112 nan 8.270 nan 0.000 0.444 182 N N 0.273 118.861 118.700 -0.187 0.000 2.463 182 N HA 0.011 4.752 4.740 0.002 0.000 0.181 182 N C -0.281 175.180 175.510 -0.082 0.000 1.078 182 N CA 0.672 53.640 53.050 -0.136 0.000 0.902 182 N CB 0.298 38.709 38.487 -0.127 0.000 0.970 182 N HN 0.174 nan 8.380 nan 0.000 0.451 183 A N 2.098 124.918 122.820 -0.000 0.000 2.473 183 A HA 0.218 4.539 4.320 0.002 0.000 0.282 183 A C -1.260 176.299 177.584 -0.041 0.000 1.163 183 A CA -0.895 51.142 52.037 0.001 0.000 0.827 183 A CB 0.287 19.332 19.000 0.075 0.000 1.098 183 A HN 0.017 nan 8.150 nan 0.000 0.515 184 P HA -0.098 nan 4.420 nan 0.000 0.222 184 P C 1.034 178.281 177.300 -0.088 0.000 1.147 184 P CA 1.074 64.114 63.100 -0.100 0.000 0.790 184 P CB 0.172 31.780 31.700 -0.153 0.000 0.780 185 R N -2.060 118.355 120.500 -0.142 0.000 2.317 185 R HA 0.157 4.498 4.340 0.002 0.000 0.208 185 R C 0.161 176.473 176.300 0.020 0.000 0.914 185 R CA -0.141 55.899 56.100 -0.101 0.000 1.060 185 R CB -0.376 29.664 30.300 -0.433 0.000 1.015 185 R HN 0.172 nan 8.270 nan 0.000 0.498 186 C N 0.587 119.878 119.300 -0.015 0.000 2.265 186 C HA 0.231 4.692 4.460 0.002 0.000 0.332 186 C C 1.833 176.770 174.990 -0.087 0.000 1.248 186 C CA -0.659 58.371 59.018 0.020 0.000 1.727 186 C CB 0.579 28.393 27.740 0.123 0.000 2.348 186 C HN 0.278 nan 8.230 nan 0.000 0.519 187 V N 5.987 125.811 119.914 -0.151 0.000 3.461 187 V HA 0.207 4.328 4.120 0.002 0.000 0.267 187 V C 1.780 177.884 176.094 0.017 0.000 1.186 187 V CA 2.048 64.154 62.300 -0.324 0.000 1.154 187 V CB -0.099 31.567 31.823 -0.262 0.000 0.802 187 V HN 1.072 nan 8.190 nan 0.000 0.474 188 G N -0.668 108.181 108.800 0.082 0.000 3.371 188 G HA2 0.037 3.998 3.960 0.002 0.000 0.248 188 G HA3 0.037 3.998 3.960 0.002 0.000 0.248 188 G C 1.250 176.210 174.900 0.099 0.000 1.161 188 G CA -0.322 44.852 45.100 0.124 0.000 0.796 188 G HN 0.430 nan 8.290 nan 0.000 0.539 189 R N -0.191 120.292 120.500 -0.029 0.000 2.293 189 R HA 0.082 4.424 4.340 0.002 0.000 0.219 189 R C 2.015 177.945 176.300 -0.617 0.000 1.091 189 R CA 0.259 56.062 56.100 -0.494 0.000 1.004 189 R CB -0.179 29.754 30.300 -0.612 0.000 0.865 189 R HN 0.459 nan 8.270 nan 0.000 0.469 190 I N 0.921 121.308 120.570 -0.305 0.000 2.700 190 I HA -0.234 3.937 4.170 0.002 0.000 0.261 190 I C 1.181 177.228 176.117 -0.116 0.000 1.219 190 I CA 1.222 62.479 61.300 -0.072 0.000 1.463 190 I CB 0.157 38.201 38.000 0.074 0.000 1.092 190 I HN 0.194 nan 8.210 nan 0.000 0.452 191 Q N 0.473 120.142 119.800 -0.218 0.000 2.360 191 Q HA -0.078 4.263 4.340 0.002 0.000 0.202 191 Q C 1.554 177.147 176.000 -0.679 0.000 0.915 191 Q CA 0.219 55.881 55.803 -0.235 0.000 0.943 191 Q CB -0.143 28.621 28.738 0.044 0.000 1.064 191 Q HN 0.785 nan 8.270 nan 0.000 0.511 192 W N 0.055 120.657 121.300 -1.163 0.000 2.331 192 W HA -0.119 4.542 4.660 0.002 0.000 0.291 192 W C 1.117 177.330 176.519 -0.510 0.000 1.214 192 W CA 1.227 57.735 57.345 -1.397 0.000 1.228 192 W CB -1.193 27.638 29.460 -1.048 0.000 1.135 192 W HN 0.076 nan 8.180 nan 0.000 0.537 193 G N 1.145 109.269 108.800 -1.128 0.000 2.650 193 G HA2 -0.164 3.797 3.960 0.002 0.000 0.214 193 G HA3 -0.164 3.797 3.960 0.002 0.000 0.214 193 G C 0.712 175.402 174.900 -0.349 0.000 1.136 193 G CA 0.007 44.544 45.100 -0.939 0.000 0.789 193 G HN 0.248 nan 8.290 nan 0.000 0.536 194 K N 0.184 120.478 120.400 -0.176 0.000 2.414 194 K HA 0.543 4.864 4.320 0.002 0.000 0.251 194 K C -1.746 174.969 176.600 0.192 0.000 1.037 194 K CA -0.715 55.580 56.287 0.012 0.000 0.980 194 K CB 0.526 33.054 32.500 0.047 0.000 1.280 194 K HN 0.057 nan 8.250 nan 0.000 0.451 195 L N 3.317 124.629 121.223 0.149 0.000 2.516 195 L HA 0.303 4.644 4.340 0.002 0.000 0.267 195 L C -1.431 175.436 176.870 -0.006 0.000 0.957 195 L CA -0.373 54.566 54.840 0.165 0.000 0.860 195 L CB 1.964 44.197 42.059 0.290 0.000 1.265 195 L HN 0.517 nan 8.230 nan 0.000 0.403 196 Q N 3.308 123.050 119.800 -0.096 0.000 2.295 196 Q HA 0.548 4.889 4.340 0.002 0.000 0.259 196 Q C -1.594 174.080 176.000 -0.544 0.000 0.976 196 Q CA -0.068 55.511 55.803 -0.374 0.000 0.923 196 Q CB 1.247 29.664 28.738 -0.535 0.000 1.185 196 Q HN 0.522 nan 8.270 nan 0.000 0.410 197 V N 6.164 125.765 119.914 -0.521 0.000 2.370 197 V HA 0.421 4.543 4.120 0.002 0.000 0.283 197 V C -0.732 175.035 176.094 -0.545 0.000 1.023 197 V CA -0.571 61.477 62.300 -0.421 0.000 0.857 197 V CB 0.511 32.204 31.823 -0.216 0.000 0.985 197 V HN 0.642 nan 8.190 nan 0.000 0.443 198 F N 2.643 122.475 119.950 -0.196 0.000 2.404 198 F HA 0.389 4.917 4.527 0.002 0.000 0.354 198 F C 0.450 176.092 175.800 -0.263 0.000 1.122 198 F CA -1.076 56.804 58.000 -0.201 0.000 1.080 198 F CB 1.111 40.004 39.000 -0.178 0.000 1.131 198 F HN 0.430 nan 8.300 nan 0.000 0.471 199 D N 3.092 123.464 120.400 -0.047 0.000 2.365 199 D HA 0.394 5.035 4.640 0.002 0.000 0.237 199 D C 0.114 176.247 176.300 -0.278 0.000 1.190 199 D CA 0.068 53.965 54.000 -0.171 0.000 0.867 199 D CB 1.169 41.910 40.800 -0.100 0.000 1.050 199 D HN 0.610 nan 8.370 nan 0.000 0.491 200 A N 4.549 127.027 122.820 -0.572 0.000 2.630 200 A HA 0.163 4.484 4.320 0.002 0.000 0.290 200 A C 1.490 178.760 177.584 -0.524 0.000 1.267 200 A CA -0.396 51.043 52.037 -0.996 0.000 0.950 200 A CB 0.027 17.944 19.000 -1.806 0.000 1.144 200 A HN 0.552 nan 8.150 nan 0.000 0.527 201 R N 0.812 121.142 120.500 -0.284 0.000 2.339 201 R HA -0.042 4.299 4.340 0.002 0.000 0.199 201 R C 0.222 176.476 176.300 -0.078 0.000 1.018 201 R CA 1.047 57.061 56.100 -0.143 0.000 1.036 201 R CB 0.075 30.347 30.300 -0.045 0.000 0.899 201 R HN 0.629 nan 8.270 nan 0.000 0.473 202 D N -0.671 119.702 120.400 -0.045 0.000 2.427 202 D HA -0.028 4.613 4.640 0.002 0.000 0.224 202 D C -0.196 176.167 176.300 0.105 0.000 1.157 202 D CA -0.351 53.676 54.000 0.044 0.000 0.828 202 D CB -0.480 40.368 40.800 0.080 0.000 0.974 202 D HN -0.025 nan 8.370 nan 0.000 0.498 203 C N 1.603 120.941 119.300 0.062 0.000 2.435 203 C HA 0.477 4.938 4.460 0.002 0.000 0.375 203 C C 1.581 176.697 174.990 0.209 0.000 1.281 203 C CA 0.114 59.237 59.018 0.174 0.000 1.963 203 C CB -0.044 27.800 27.740 0.172 0.000 2.490 203 C HN 0.444 nan 8.230 nan 0.000 0.557 204 S N 2.609 118.474 115.700 0.275 0.000 2.701 204 S HA 0.311 4.783 4.470 0.002 0.000 0.242 204 S C 0.021 174.784 174.600 0.271 0.000 1.025 204 S CA 0.188 58.576 58.200 0.313 0.000 1.016 204 S CB -0.215 63.104 63.200 0.197 0.000 0.977 204 S HN 1.192 nan 8.310 nan 0.000 0.546 205 S N -0.507 115.354 115.700 0.267 0.000 2.570 205 S HA 0.804 5.275 4.470 0.002 0.000 0.270 205 S C 0.754 175.449 174.600 0.158 0.000 1.149 205 S CA -0.338 57.965 58.200 0.171 0.000 0.837 205 S CB 0.987 64.265 63.200 0.130 0.000 1.124 205 S HN 0.481 nan 8.310 nan 0.000 0.465 206 A N 0.718 123.602 122.820 0.108 0.000 1.972 206 A HA -0.077 4.244 4.320 0.002 0.000 0.219 206 A C 2.106 179.672 177.584 -0.029 0.000 1.169 206 A CA 1.833 53.915 52.037 0.076 0.000 0.635 206 A CB -1.041 18.061 19.000 0.170 0.000 0.810 206 A HN 0.929 nan 8.150 nan 0.000 0.446 207 Q N -0.235 119.623 119.800 0.095 0.000 2.124 207 Q HA -0.209 4.132 4.340 0.002 0.000 0.202 207 Q C 1.800 177.799 176.000 -0.002 0.000 0.977 207 Q CA 1.774 57.594 55.803 0.028 0.000 0.850 207 Q CB -0.153 28.693 28.738 0.181 0.000 0.901 207 Q HN 0.774 nan 8.270 nan 0.000 0.429 208 E N -0.097 120.150 120.200 0.078 0.000 2.150 208 E HA -0.158 4.193 4.350 0.002 0.000 0.193 208 E C 2.051 178.783 176.600 0.221 0.000 0.985 208 E CA 1.142 57.620 56.400 0.131 0.000 0.814 208 E CB -0.036 29.789 29.700 0.208 0.000 0.752 208 E HN 0.475 nan 8.360 nan 0.000 0.466 209 M N -0.078 119.603 119.600 0.135 0.000 2.117 209 M HA -0.150 4.332 4.480 0.002 0.000 0.262 209 M C 2.151 178.486 176.300 0.058 0.000 1.065 209 M CA 1.391 56.722 55.300 0.052 0.000 1.114 209 M CB -0.286 32.135 32.600 -0.299 0.000 1.361 209 M HN 0.137 nan 8.290 nan 0.000 0.408 210 F N 0.918 120.664 119.950 -0.340 0.000 2.134 210 F HA -0.230 4.298 4.527 0.002 0.000 0.299 210 F C 2.246 177.935 175.800 -0.184 0.000 1.097 210 F CA 1.609 59.352 58.000 -0.429 0.000 1.264 210 F CB -0.100 38.306 39.000 -0.991 0.000 1.001 210 F HN 0.043 nan 8.300 nan 0.000 0.479 211 T N -0.479 113.934 114.554 -0.235 0.000 2.746 211 T HA -0.235 4.117 4.350 0.002 0.000 0.267 211 T C 1.542 176.086 174.700 -0.261 0.000 1.039 211 T CA 1.830 63.740 62.100 -0.316 0.000 1.142 211 T CB -0.724 67.999 68.868 -0.241 0.000 0.866 211 T HN 0.359 nan 8.240 nan 0.000 0.444 212 Y N 0.833 121.081 120.300 -0.087 0.000 2.181 212 Y HA -0.029 4.522 4.550 0.002 0.000 0.288 212 Y C 2.277 178.138 175.900 -0.065 0.000 1.146 212 Y CA 0.801 58.868 58.100 -0.055 0.000 1.164 212 Y CB -0.349 38.183 38.460 0.120 0.000 0.982 212 Y HN 0.162 nan 8.280 nan 0.000 0.515 213 I N -1.512 119.145 120.570 0.145 0.000 2.252 213 I HA -0.346 3.825 4.170 0.002 0.000 0.245 213 I C 2.233 178.288 176.117 -0.103 0.000 1.102 213 I CA 0.863 62.186 61.300 0.039 0.000 1.385 213 I CB -0.449 37.565 38.000 0.023 0.000 1.064 213 I HN 0.320 nan 8.210 nan 0.000 0.414 214 C N 0.726 119.842 119.300 -0.308 0.000 2.429 214 C HA -0.116 4.345 4.460 0.002 0.000 0.277 214 C C 2.586 177.474 174.990 -0.169 0.000 1.262 214 C CA 0.754 59.585 59.018 -0.312 0.000 1.733 214 C CB -1.359 26.068 27.740 -0.521 0.000 2.010 214 C HN 0.546 nan 8.230 nan 0.000 0.483 215 N N -0.104 118.483 118.700 -0.188 0.000 2.244 215 N HA -0.125 4.616 4.740 0.002 0.000 0.183 215 N C 1.420 176.833 175.510 -0.162 0.000 1.016 215 N CA 1.243 54.176 53.050 -0.195 0.000 0.866 215 N CB -0.719 37.587 38.487 -0.302 0.000 0.980 215 N HN 0.757 nan 8.380 nan 0.000 0.430 216 H N 0.678 119.613 119.070 -0.223 0.000 2.293 216 H HA 0.089 4.647 4.556 0.002 0.000 0.300 216 H C 2.118 177.479 175.328 0.055 0.000 1.082 216 H CA 1.459 57.448 56.048 -0.098 0.000 1.308 216 H CB -0.036 29.719 29.762 -0.013 0.000 1.375 216 H HN 0.059 nan 8.280 nan 0.000 0.495 217 I N 0.758 121.482 120.570 0.258 0.000 2.208 217 I HA -0.279 3.892 4.170 0.002 0.000 0.245 217 I C 2.320 178.512 176.117 0.125 0.000 1.097 217 I CA 1.470 62.882 61.300 0.187 0.000 1.363 217 I CB -0.259 37.777 38.000 0.061 0.000 1.051 217 I HN 0.341 nan 8.210 nan 0.000 0.413 218 K N -0.044 120.397 120.400 0.068 0.000 2.057 218 K HA -0.236 4.085 4.320 0.002 0.000 0.207 218 K C 2.231 178.878 176.600 0.079 0.000 1.049 218 K CA 1.744 58.060 56.287 0.048 0.000 0.931 218 K CB -0.443 32.062 32.500 0.009 0.000 0.714 218 K HN 0.287 nan 8.250 nan 0.000 0.440 219 Y N 1.534 121.837 120.300 0.006 0.000 2.163 219 Y HA -0.199 4.352 4.550 0.002 0.000 0.288 219 Y C 2.293 178.240 175.900 0.079 0.000 1.136 219 Y CA 1.436 59.569 58.100 0.055 0.000 1.147 219 Y CB -0.322 38.212 38.460 0.122 0.000 0.987 219 Y HN 0.037 nan 8.280 nan 0.000 0.509 220 A N -0.611 122.347 122.820 0.230 0.000 1.902 220 A HA -0.171 4.150 4.320 0.002 0.000 0.217 220 A C 2.204 179.840 177.584 0.086 0.000 1.181 220 A CA 2.292 54.429 52.037 0.167 0.000 0.623 220 A CB -1.327 17.820 19.000 0.244 0.000 0.818 220 A HN 0.517 nan 8.150 nan 0.000 0.443 221 T N -0.426 114.181 114.554 0.088 0.000 2.737 221 T HA -0.112 4.239 4.350 0.002 0.000 0.265 221 T C 1.036 175.743 174.700 0.012 0.000 1.038 221 T CA 1.010 63.154 62.100 0.073 0.000 1.144 221 T CB -0.526 68.386 68.868 0.073 0.000 0.866 221 T HN 0.734 nan 8.240 nan 0.000 0.434 222 N N 0.785 119.461 118.700 -0.041 0.000 2.714 222 N HA -0.289 4.452 4.740 0.002 0.000 0.252 222 N C -0.673 174.811 175.510 -0.044 0.000 1.014 222 N CA -0.018 52.983 53.050 -0.082 0.000 0.735 222 N CB -0.315 38.081 38.487 -0.152 0.000 0.924 222 N HN 0.160 nan 8.380 nan 0.000 0.540 223 R N -2.463 118.024 120.500 -0.021 0.000 3.758 223 R HA -0.228 4.113 4.340 0.002 0.000 0.299 223 R C 1.279 177.568 176.300 -0.017 0.000 1.182 223 R CA 1.659 57.749 56.100 -0.017 0.000 0.809 223 R CB -2.350 27.935 30.300 -0.024 0.000 1.249 223 R HN 1.018 nan 8.270 nan 0.000 0.497 224 G N -0.470 108.328 108.800 -0.003 0.000 2.278 224 G HA2 -0.302 3.659 3.960 0.002 0.000 0.210 224 G HA3 -0.302 3.659 3.960 0.002 0.000 0.210 224 G C 0.070 174.965 174.900 -0.007 0.000 1.000 224 G CA 0.117 45.217 45.100 0.001 0.000 0.635 224 G HN 0.440 nan 8.290 nan 0.000 0.495 225 N N 1.266 119.948 118.700 -0.031 0.000 3.188 225 N HA 0.430 5.171 4.740 0.002 0.000 0.279 225 N C 0.175 175.662 175.510 -0.039 0.000 1.213 225 N CA -0.644 52.370 53.050 -0.059 0.000 1.138 225 N CB -0.116 38.331 38.487 -0.068 0.000 1.417 225 N HN 0.161 nan 8.380 nan 0.000 0.526 226 L N 2.268 123.498 121.223 0.011 0.000 2.559 226 L HA 0.010 4.351 4.340 0.002 0.000 0.282 226 L C 0.643 177.637 176.870 0.206 0.000 1.232 226 L CA 1.101 56.021 54.840 0.133 0.000 0.885 226 L CB 0.204 42.436 42.059 0.288 0.000 1.131 226 L HN 0.352 nan 8.230 nan 0.000 0.498 227 R N 1.674 122.293 120.500 0.199 0.000 2.513 227 R HA 0.428 4.770 4.340 0.002 0.000 0.301 227 R C -0.580 175.887 176.300 0.279 0.000 0.968 227 R CA -0.678 55.561 56.100 0.232 0.000 0.872 227 R CB 1.656 31.956 30.300 0.001 0.000 1.177 227 R HN 0.568 nan 8.270 nan 0.000 0.444 228 S N 1.575 117.441 115.700 0.277 0.000 2.549 228 S HA 0.418 4.889 4.470 0.002 0.000 0.286 228 S C -0.200 174.456 174.600 0.093 0.000 1.314 228 S CA -0.137 58.123 58.200 0.101 0.000 1.062 228 S CB 1.097 64.306 63.200 0.015 0.000 0.865 228 S HN 0.703 nan 8.310 nan 0.000 0.498 229 A N 2.758 125.592 122.820 0.024 0.000 2.610 229 A HA 0.842 5.163 4.320 0.002 0.000 0.291 229 A C -1.274 176.348 177.584 0.064 0.000 1.086 229 A CA -0.677 51.325 52.037 -0.058 0.000 0.677 229 A CB 1.217 20.127 19.000 -0.151 0.000 1.278 229 A HN 0.800 nan 8.150 nan 0.000 0.414 230 I N 0.259 120.867 120.570 0.062 0.000 2.752 230 I HA 0.633 4.804 4.170 0.002 0.000 0.295 230 I C -1.228 175.009 176.117 0.200 0.000 1.219 230 I CA -0.098 61.351 61.300 0.249 0.000 1.030 230 I CB 2.420 40.516 38.000 0.160 0.000 1.259 230 I HN 0.613 nan 8.210 nan 0.000 0.423 231 T N 6.194 120.891 114.554 0.238 0.000 2.792 231 T HA 0.489 4.840 4.350 0.002 0.000 0.280 231 T C -0.828 173.683 174.700 -0.314 0.000 0.990 231 T CA -0.386 61.705 62.100 -0.015 0.000 0.960 231 T CB 1.657 70.511 68.868 -0.023 0.000 0.939 231 T HN 0.266 nan 8.240 nan 0.000 0.439 232 V N 4.912 124.552 119.914 -0.458 0.000 2.328 232 V HA 0.479 4.600 4.120 0.002 0.000 0.278 232 V C -0.445 175.298 176.094 -0.585 0.000 1.021 232 V CA -0.825 61.200 62.300 -0.458 0.000 0.838 232 V CB 0.093 31.610 31.823 -0.509 0.000 0.999 232 V HN 0.721 nan 8.190 nan 0.000 0.447 233 F N 5.057 124.915 119.950 -0.153 0.000 2.362 233 F HA 0.492 5.020 4.527 0.002 0.000 0.311 233 F C -1.792 173.910 175.800 -0.163 0.000 1.161 233 F CA -2.420 55.431 58.000 -0.249 0.000 1.085 233 F CB 0.110 38.975 39.000 -0.224 0.000 1.311 233 F HN 0.290 nan 8.300 nan 0.000 0.524 234 P HA -0.030 nan 4.420 nan 0.000 0.264 234 P C -0.986 176.338 177.300 0.039 0.000 1.183 234 P CA -0.045 62.958 63.100 -0.162 0.000 0.763 234 P CB 0.166 31.548 31.700 -0.531 0.000 0.807 235 Q N 3.619 123.422 119.800 0.006 0.000 2.474 235 Q HA 0.126 4.467 4.340 0.002 0.000 0.256 235 Q C -0.237 175.672 176.000 -0.152 0.000 1.048 235 Q CA -0.270 55.315 55.803 -0.364 0.000 0.922 235 Q CB 0.552 28.833 28.738 -0.763 0.000 1.288 235 Q HN 0.346 nan 8.270 nan 0.000 0.484 236 R N 0.113 120.493 120.500 -0.199 0.000 2.643 236 R HA 0.421 4.762 4.340 0.002 0.000 0.270 236 R C -0.644 175.603 176.300 -0.087 0.000 1.061 236 R CA 0.370 56.425 56.100 -0.075 0.000 1.107 236 R CB 0.610 30.855 30.300 -0.092 0.000 0.999 236 R HN 0.726 nan 8.270 nan 0.000 0.460 237 A N 3.625 126.433 122.820 -0.020 0.000 2.435 237 A HA 0.528 4.849 4.320 0.002 0.000 0.304 237 A C -2.498 175.082 177.584 -0.007 0.000 1.064 237 A CA -1.955 50.072 52.037 -0.016 0.000 0.727 237 A CB 1.372 20.391 19.000 0.031 0.000 1.284 237 A HN 0.424 nan 8.150 nan 0.000 0.415 238 P HA 0.281 nan 4.420 nan 0.000 0.261 238 P C 0.968 178.272 177.300 0.006 0.000 1.183 238 P CA 2.005 65.103 63.100 -0.004 0.000 0.761 238 P CB 0.490 32.190 31.700 -0.000 0.000 0.785 239 G N 2.106 110.908 108.800 0.003 0.000 2.203 239 G HA2 -0.286 3.675 3.960 0.002 0.000 0.263 239 G HA3 -0.286 3.675 3.960 0.002 0.000 0.263 239 G C 0.178 175.083 174.900 0.009 0.000 1.012 239 G CA -0.077 45.027 45.100 0.006 0.000 0.749 239 G HN 0.736 nan 8.290 nan 0.000 0.512 240 R N -0.191 120.315 120.500 0.009 0.000 2.673 240 R HA 0.577 4.918 4.340 0.002 0.000 0.281 240 R C 0.780 177.082 176.300 0.004 0.000 0.991 240 R CA -0.121 55.985 56.100 0.010 0.000 0.896 240 R CB 1.074 31.388 30.300 0.025 0.000 1.201 240 R HN 0.428 nan 8.270 nan 0.000 0.457 241 G N 1.806 110.600 108.800 -0.010 0.000 2.614 241 G HA2 0.037 3.998 3.960 0.002 0.000 0.239 241 G HA3 0.037 3.998 3.960 0.002 0.000 0.239 241 G C -0.489 174.401 174.900 -0.017 0.000 1.240 241 G CA -0.305 44.786 45.100 -0.015 0.000 0.842 241 G HN 0.587 nan 8.290 nan 0.000 0.584 242 D N -0.427 119.979 120.400 0.010 0.000 2.312 242 D HA 0.308 4.949 4.640 0.002 0.000 0.248 242 D C -0.156 176.174 176.300 0.050 0.000 1.086 242 D CA 0.071 54.112 54.000 0.068 0.000 0.948 242 D CB 0.970 41.816 40.800 0.078 0.000 1.162 242 D HN 0.099 nan 8.370 nan 0.000 0.446 243 F N 1.324 121.306 119.950 0.055 0.000 2.427 243 F HA 0.312 4.840 4.527 0.002 0.000 0.352 243 F C 1.075 176.911 175.800 0.060 0.000 1.100 243 F CA 0.094 58.119 58.000 0.043 0.000 1.191 243 F CB 0.654 39.678 39.000 0.040 0.000 1.128 243 F HN -0.174 nan 8.300 nan 0.000 0.533 244 R N 3.438 124.067 120.500 0.215 0.000 2.707 244 R HA 0.541 4.882 4.340 0.002 0.000 0.272 244 R C -1.383 175.060 176.300 0.238 0.000 1.011 244 R CA -0.908 55.326 56.100 0.223 0.000 0.893 244 R CB 2.254 32.703 30.300 0.248 0.000 1.233 244 R HN 0.608 nan 8.270 nan 0.000 0.464 245 I N 1.455 122.159 120.570 0.223 0.000 2.362 245 I HA 0.190 4.361 4.170 0.002 0.000 0.289 245 I C 0.401 176.733 176.117 0.358 0.000 0.994 245 I CA -0.441 60.986 61.300 0.211 0.000 1.158 245 I CB 1.413 39.475 38.000 0.103 0.000 1.315 245 I HN 0.525 nan 8.210 nan 0.000 0.451 246 W N 3.360 124.705 121.300 0.074 0.000 2.436 246 W HA -0.046 4.615 4.660 0.002 0.000 0.284 246 W C 0.927 177.564 176.519 0.197 0.000 1.225 246 W CA 0.006 57.468 57.345 0.196 0.000 1.271 246 W CB -0.813 28.748 29.460 0.167 0.000 1.114 246 W HN 0.403 nan 8.180 nan 0.000 0.559 247 N N 0.060 118.928 118.700 0.281 0.000 2.479 247 N HA 0.007 4.748 4.740 0.002 0.000 0.257 247 N C 1.308 176.885 175.510 0.113 0.000 1.232 247 N CA 0.879 54.014 53.050 0.141 0.000 0.920 247 N CB 0.694 39.200 38.487 0.032 0.000 1.105 247 N HN -0.100 nan 8.380 nan 0.000 0.444 248 S N 0.450 116.205 115.700 0.092 0.000 2.461 248 S HA -0.000 4.471 4.470 0.002 0.000 0.228 248 S C 0.328 174.927 174.600 -0.003 0.000 1.005 248 S CA 0.566 58.806 58.200 0.065 0.000 0.942 248 S CB 0.089 63.345 63.200 0.094 0.000 0.776 248 S HN 0.649 nan 8.310 nan 0.000 0.514 249 Q N -0.797 118.983 119.800 -0.033 0.000 2.456 249 Q HA 0.505 4.846 4.340 0.002 0.000 0.284 249 Q C 0.103 176.021 176.000 -0.137 0.000 1.061 249 Q CA -0.563 55.180 55.803 -0.101 0.000 0.799 249 Q CB 1.936 30.634 28.738 -0.065 0.000 1.445 249 Q HN 0.105 nan 8.270 nan 0.000 0.411 250 L N 0.075 121.194 121.223 -0.173 0.000 2.141 250 L HA 0.030 4.371 4.340 0.002 0.000 0.209 250 L C 0.353 177.087 176.870 -0.225 0.000 1.094 250 L CA 0.833 55.575 54.840 -0.163 0.000 0.763 250 L CB 0.146 42.106 42.059 -0.164 0.000 0.908 250 L HN 0.252 nan 8.230 nan 0.000 0.437 251 V N 0.893 120.586 119.914 -0.367 0.000 2.444 251 V HA 0.517 4.638 4.120 0.002 0.000 0.294 251 V C -0.303 175.241 176.094 -0.917 0.000 1.022 251 V CA -0.692 61.226 62.300 -0.637 0.000 0.850 251 V CB 1.702 33.034 31.823 -0.817 0.000 0.992 251 V HN 0.168 nan 8.190 nan 0.000 0.426 252 R N 2.650 122.737 120.500 -0.687 0.000 2.680 252 R HA 0.482 4.823 4.340 0.002 0.000 0.269 252 R C -1.856 174.237 176.300 -0.345 0.000 1.026 252 R CA -0.809 55.003 56.100 -0.479 0.000 0.889 252 R CB 2.159 32.358 30.300 -0.169 0.000 1.241 252 R HN 0.553 nan 8.270 nan 0.000 0.463 253 Y N 0.271 120.558 120.300 -0.023 0.000 2.310 253 Y HA 0.495 5.046 4.550 0.002 0.000 0.326 253 Y C 0.993 176.866 175.900 -0.044 0.000 1.151 253 Y CA -0.649 57.458 58.100 0.012 0.000 1.195 253 Y CB 1.143 39.678 38.460 0.124 0.000 1.210 253 Y HN 0.700 nan 8.280 nan 0.000 0.483 254 A N 1.562 124.430 122.820 0.079 0.000 2.425 254 A HA 0.552 4.874 4.320 0.002 0.000 0.242 254 A C 0.560 177.924 177.584 -0.366 0.000 1.077 254 A CA 0.317 52.230 52.037 -0.207 0.000 0.781 254 A CB -0.260 18.549 19.000 -0.318 0.000 1.020 254 A HN 0.942 nan 8.150 nan 0.000 0.494 255 G N 0.235 108.771 108.800 -0.441 0.000 2.730 255 G HA2 0.547 4.508 3.960 0.002 0.000 0.291 255 G HA3 0.547 4.508 3.960 0.002 0.000 0.291 255 G C -1.163 173.537 174.900 -0.332 0.000 1.456 255 G CA -0.267 44.638 45.100 -0.325 0.000 0.996 255 G HN 0.547 nan 8.290 nan 0.000 0.528 256 Y N 2.632 122.941 120.300 0.014 0.000 2.369 256 Y HA 0.428 4.979 4.550 0.002 0.000 0.337 256 Y C 1.023 176.920 175.900 -0.005 0.000 0.961 256 Y CA -1.211 56.898 58.100 0.015 0.000 1.186 256 Y CB 1.178 39.643 38.460 0.009 0.000 1.139 256 Y HN 0.183 nan 8.280 nan 0.000 0.494 257 R N 3.579 124.160 120.500 0.134 0.000 2.537 257 R HA 0.156 4.497 4.340 0.002 0.000 0.280 257 R C -0.245 176.096 176.300 0.068 0.000 1.058 257 R CA 0.087 56.231 56.100 0.073 0.000 1.057 257 R CB 0.653 30.984 30.300 0.051 0.000 0.973 257 R HN 0.809 nan 8.270 nan 0.000 0.438 258 Q N 1.260 121.086 119.800 0.042 0.000 2.572 258 Q HA 0.104 4.445 4.340 0.002 0.000 0.284 258 Q C 1.202 177.210 176.000 0.014 0.000 1.091 258 Q CA -0.960 54.858 55.803 0.025 0.000 0.840 258 Q CB 0.978 29.728 28.738 0.020 0.000 1.433 258 Q HN 0.480 nan 8.270 nan 0.000 0.471 259 Q N 1.593 121.396 119.800 0.005 0.000 1.914 259 Q HA -0.295 4.046 4.340 0.002 0.000 0.222 259 Q C 0.961 176.964 176.000 0.004 0.000 1.031 259 Q CA 2.753 58.557 55.803 0.002 0.000 0.886 259 Q CB -1.275 27.461 28.738 -0.003 0.000 0.982 259 Q HN 0.944 nan 8.270 nan 0.000 0.417 260 D N -0.616 119.786 120.400 0.004 0.000 2.378 260 D HA 0.002 4.643 4.640 0.002 0.000 0.222 260 D C 1.086 177.391 176.300 0.008 0.000 0.980 260 D CA 1.191 55.194 54.000 0.005 0.000 0.907 260 D CB -0.116 40.687 40.800 0.004 0.000 0.899 260 D HN 0.707 nan 8.370 nan 0.000 0.527 261 G N 0.699 109.505 108.800 0.010 0.000 2.184 261 G HA2 -0.261 3.700 3.960 0.002 0.000 0.206 261 G HA3 -0.261 3.700 3.960 0.002 0.000 0.206 261 G C 0.389 175.297 174.900 0.013 0.000 0.995 261 G CA 0.252 45.360 45.100 0.013 0.000 0.651 261 G HN 0.705 nan 8.290 nan 0.000 0.511 262 S N -0.800 114.908 115.700 0.012 0.000 2.624 262 S HA 0.738 5.209 4.470 0.002 0.000 0.263 262 S C 0.097 174.704 174.600 0.011 0.000 1.287 262 S CA 0.022 58.228 58.200 0.009 0.000 0.990 262 S CB 2.348 65.553 63.200 0.008 0.000 0.950 262 S HN 1.106 nan 8.310 nan 0.000 0.561 263 V N 1.248 121.161 119.914 -0.001 0.000 2.656 263 V HA 0.545 4.666 4.120 0.002 0.000 0.307 263 V C -0.033 176.050 176.094 -0.018 0.000 1.051 263 V CA -0.841 61.455 62.300 -0.007 0.000 0.893 263 V CB 1.702 33.501 31.823 -0.040 0.000 0.999 263 V HN 0.959 nan 8.190 nan 0.000 0.426 264 R N 2.619 123.139 120.500 0.033 0.000 2.255 264 R HA 0.679 5.020 4.340 0.002 0.000 0.326 264 R C 0.504 176.807 176.300 0.005 0.000 0.986 264 R CA 0.888 57.015 56.100 0.044 0.000 0.847 264 R CB 1.082 31.459 30.300 0.127 0.000 1.111 264 R HN 1.197 nan 8.270 nan 0.000 0.452 265 G N 2.913 111.630 108.800 -0.138 0.000 2.445 265 G HA2 -0.239 3.722 3.960 0.002 0.000 0.212 265 G HA3 -0.239 3.722 3.960 0.002 0.000 0.212 265 G C -1.366 173.203 174.900 -0.551 0.000 1.217 265 G CA -0.174 44.778 45.100 -0.247 0.000 1.002 265 G HN 0.620 nan 8.290 nan 0.000 0.574 266 D N 1.483 121.662 120.400 -0.369 0.000 2.359 266 D HA 0.570 5.211 4.640 0.002 0.000 0.230 266 D C -1.030 175.155 176.300 -0.192 0.000 1.118 266 D CA -2.002 51.774 54.000 -0.373 0.000 0.844 266 D CB 1.506 42.370 40.800 0.108 0.000 1.059 266 D HN -0.018 nan 8.370 nan 0.000 0.493 267 P HA -0.101 nan 4.420 nan 0.000 0.219 267 P C 0.890 178.185 177.300 -0.009 0.000 1.146 267 P CA 0.983 64.035 63.100 -0.081 0.000 0.808 267 P CB 0.269 31.933 31.700 -0.060 0.000 0.779 268 A N -0.579 122.252 122.820 0.018 0.000 2.121 268 A HA -0.119 4.202 4.320 0.002 0.000 0.218 268 A C 1.542 179.167 177.584 0.068 0.000 1.154 268 A CA 1.324 53.404 52.037 0.073 0.000 0.679 268 A CB -0.824 18.241 19.000 0.109 0.000 0.795 268 A HN 0.164 nan 8.150 nan 0.000 0.458 269 N N -0.415 118.305 118.700 0.034 0.000 2.275 269 N HA 0.149 4.890 4.740 0.002 0.000 0.236 269 N C 1.003 176.496 175.510 -0.030 0.000 1.154 269 N CA 0.140 53.198 53.050 0.014 0.000 0.866 269 N CB 0.742 39.236 38.487 0.012 0.000 1.093 269 N HN 0.189 nan 8.380 nan 0.000 0.515 270 V N 0.920 120.821 119.914 -0.021 0.000 2.343 270 V HA -0.229 3.892 4.120 0.002 0.000 0.247 270 V C 2.436 178.515 176.094 -0.025 0.000 1.051 270 V CA 1.766 64.049 62.300 -0.027 0.000 1.036 270 V CB -0.248 31.572 31.823 -0.004 0.000 0.654 270 V HN 0.379 nan 8.190 nan 0.000 0.451 271 E N -0.209 119.981 120.200 -0.017 0.000 2.031 271 E HA -0.258 4.093 4.350 0.002 0.000 0.193 271 E C 2.160 178.658 176.600 -0.170 0.000 0.994 271 E CA 1.720 58.081 56.400 -0.065 0.000 0.800 271 E CB -0.179 29.520 29.700 -0.002 0.000 0.752 271 E HN 0.481 nan 8.360 nan 0.000 0.447 272 I N 0.843 121.321 120.570 -0.155 0.000 2.286 272 I HA -0.223 3.948 4.170 0.002 0.000 0.248 272 I C 2.055 178.100 176.117 -0.120 0.000 1.115 272 I CA 1.587 62.772 61.300 -0.192 0.000 1.392 272 I CB -0.407 37.538 38.000 -0.092 0.000 1.065 272 I HN 0.102 nan 8.210 nan 0.000 0.418 273 T N 0.344 114.852 114.554 -0.076 0.000 2.746 273 T HA -0.195 4.157 4.350 0.002 0.000 0.267 273 T C 1.740 176.489 174.700 0.081 0.000 1.039 273 T CA 1.893 63.988 62.100 -0.008 0.000 1.142 273 T CB -0.306 68.536 68.868 -0.043 0.000 0.866 273 T HN 0.483 nan 8.240 nan 0.000 0.444 274 E N 0.679 120.895 120.200 0.028 0.000 2.110 274 E HA -0.030 4.322 4.350 0.002 0.000 0.193 274 E C 2.208 178.822 176.600 0.023 0.000 0.988 274 E CA 0.754 57.177 56.400 0.039 0.000 0.804 274 E CB -0.274 29.427 29.700 0.002 0.000 0.745 274 E HN 0.410 nan 8.360 nan 0.000 0.458 275 L N 0.255 121.459 121.223 -0.033 0.000 2.093 275 L HA -0.207 4.134 4.340 0.002 0.000 0.208 275 L C 2.536 179.485 176.870 0.133 0.000 1.085 275 L CA 0.667 55.522 54.840 0.026 0.000 0.755 275 L CB -0.354 41.666 42.059 -0.066 0.000 0.904 275 L HN 0.318 nan 8.230 nan 0.000 0.435 276 C N -0.013 119.328 119.300 0.068 0.000 2.429 276 C HA -0.152 4.309 4.460 0.002 0.000 0.277 276 C C 2.730 177.867 174.990 0.245 0.000 1.262 276 C CA 0.519 59.586 59.018 0.082 0.000 1.733 276 C CB -0.610 27.080 27.740 -0.084 0.000 2.010 276 C HN 0.420 nan 8.230 nan 0.000 0.483 277 I N 0.518 121.258 120.570 0.283 0.000 2.179 277 I HA -0.278 3.893 4.170 0.002 0.000 0.242 277 I C 2.787 178.958 176.117 0.090 0.000 1.088 277 I CA 1.738 63.176 61.300 0.230 0.000 1.357 277 I CB -0.754 37.351 38.000 0.176 0.000 1.051 277 I HN 0.476 nan 8.210 nan 0.000 0.409 278 Q N 0.504 120.320 119.800 0.026 0.000 2.234 278 Q HA -0.227 4.114 4.340 0.002 0.000 0.206 278 Q C 1.366 177.234 176.000 -0.219 0.000 0.980 278 Q CA 1.397 57.137 55.803 -0.105 0.000 0.869 278 Q CB -0.010 28.633 28.738 -0.160 0.000 0.912 278 Q HN 0.586 nan 8.270 nan 0.000 0.436 279 H N -1.394 117.659 119.070 -0.028 0.000 2.567 279 H HA 0.188 4.745 4.556 0.002 0.000 0.294 279 H C 0.715 176.012 175.328 -0.051 0.000 1.050 279 H CA 0.713 56.716 56.048 -0.075 0.000 1.168 279 H CB 0.702 30.372 29.762 -0.154 0.000 1.422 279 H HN 0.552 nan 8.280 nan 0.000 0.562 280 G N 0.670 109.500 108.800 0.050 0.000 2.157 280 G HA2 -0.245 3.716 3.960 0.002 0.000 0.239 280 G HA3 -0.245 3.716 3.960 0.002 0.000 0.239 280 G C -0.080 174.888 174.900 0.113 0.000 0.982 280 G CA -0.001 45.125 45.100 0.043 0.000 0.650 280 G HN 0.408 nan 8.290 nan 0.000 0.527 281 W N 2.301 123.576 121.300 -0.041 0.000 2.272 281 W HA 0.646 5.307 4.660 0.002 0.000 0.318 281 W C 0.255 176.765 176.519 -0.014 0.000 1.255 281 W CA 0.135 57.461 57.345 -0.032 0.000 1.200 281 W CB 0.884 30.334 29.460 -0.017 0.000 1.170 281 W HN 0.040 nan 8.180 nan 0.000 0.549 282 T N 9.537 123.792 114.554 -0.498 0.000 2.747 282 T HA 0.199 4.550 4.350 0.002 0.000 0.301 282 T C -2.073 171.913 174.700 -1.190 0.000 0.952 282 T CA -0.911 60.844 62.100 -0.575 0.000 0.983 282 T CB 0.404 69.066 68.868 -0.344 0.000 0.930 282 T HN 0.237 nan 8.240 nan 0.000 0.494 283 P HA 0.290 nan 4.420 nan 0.000 0.272 283 P C 0.417 177.308 177.300 -0.681 0.000 1.230 283 P CA -0.257 62.122 63.100 -1.201 0.000 0.788 283 P CB 0.944 32.364 31.700 -0.466 0.000 0.949 284 G N 1.080 109.623 108.800 -0.427 0.000 2.574 284 G HA2 0.298 4.259 3.960 0.002 0.000 0.248 284 G HA3 0.298 4.259 3.960 0.002 0.000 0.248 284 G C 0.230 174.854 174.900 -0.459 0.000 1.422 284 G CA -0.511 44.451 45.100 -0.230 0.000 1.051 284 G HN 0.730 nan 8.290 nan 0.000 0.560 285 N N -0.737 117.785 118.700 -0.296 0.000 2.453 285 N HA 0.198 4.939 4.740 0.002 0.000 0.267 285 N C 0.199 175.657 175.510 -0.087 0.000 1.482 285 N CA 0.064 52.862 53.050 -0.419 0.000 0.841 285 N CB 0.423 38.713 38.487 -0.327 0.000 1.408 285 N HN 0.684 nan 8.380 nan 0.000 0.490 286 G N 0.286 109.150 108.800 0.105 0.000 2.613 286 G HA2 0.401 4.362 3.960 0.002 0.000 0.303 286 G HA3 0.401 4.362 3.960 0.002 0.000 0.303 286 G C 0.473 175.463 174.900 0.151 0.000 1.312 286 G CA -0.698 44.480 45.100 0.130 0.000 1.036 286 G HN 0.133 nan 8.290 nan 0.000 0.513 287 R N -1.302 119.200 120.500 0.002 0.000 2.246 287 R HA 0.143 4.484 4.340 0.002 0.000 0.199 287 R C -0.200 175.660 176.300 -0.734 0.000 0.984 287 R CA 0.627 56.544 56.100 -0.305 0.000 1.015 287 R CB 0.161 30.194 30.300 -0.445 0.000 0.930 287 R HN 0.385 nan 8.270 nan 0.000 0.475 288 F N 0.840 120.729 119.950 -0.101 0.000 2.623 288 F HA 0.258 4.786 4.527 0.002 0.000 0.361 288 F C -0.728 174.978 175.800 -0.158 0.000 1.469 288 F CA -1.081 56.575 58.000 -0.574 0.000 1.126 288 F CB 0.688 39.177 39.000 -0.851 0.000 1.221 288 F HN -0.282 nan 8.300 nan 0.000 0.536 289 D N 1.626 122.171 120.400 0.243 0.000 2.295 289 D HA 0.214 4.855 4.640 0.002 0.000 0.248 289 D C 0.192 176.751 176.300 0.432 0.000 1.154 289 D CA 0.042 54.265 54.000 0.371 0.000 0.857 289 D CB 2.396 43.472 40.800 0.460 0.000 1.117 289 D HN -0.053 nan 8.370 nan 0.000 0.468 290 V N 3.674 123.810 119.914 0.371 0.000 2.529 290 V HA -0.004 4.117 4.120 0.002 0.000 0.292 290 V C 0.999 177.112 176.094 0.031 0.000 1.028 290 V CA -0.230 62.173 62.300 0.172 0.000 1.074 290 V CB 0.275 32.151 31.823 0.088 0.000 0.958 290 V HN 0.344 nan 8.190 nan 0.000 0.481 291 L N 8.252 129.391 121.223 -0.141 0.000 2.436 291 L HA 0.348 4.689 4.340 0.002 0.000 0.265 291 L C -1.640 174.981 176.870 -0.416 0.000 1.168 291 L CA -1.306 53.293 54.840 -0.401 0.000 0.815 291 L CB 0.997 42.850 42.059 -0.343 0.000 1.109 291 L HN 0.503 nan 8.230 nan 0.000 0.462 292 P HA 0.254 nan 4.420 nan 0.000 0.278 292 P C -1.167 175.952 177.300 -0.302 0.000 1.266 292 P CA -0.559 62.273 63.100 -0.447 0.000 0.807 292 P CB 1.063 32.357 31.700 -0.677 0.000 1.094 293 L N 0.587 121.722 121.223 -0.147 0.000 2.325 293 L HA 0.416 4.757 4.340 0.002 0.000 0.279 293 L C 0.434 177.255 176.870 -0.082 0.000 1.054 293 L CA -0.790 54.012 54.840 -0.063 0.000 0.804 293 L CB 0.716 42.815 42.059 0.067 0.000 1.200 293 L HN 0.209 nan 8.230 nan 0.000 0.436 294 L N 4.987 126.148 121.223 -0.103 0.000 2.295 294 L HA 0.476 4.817 4.340 0.002 0.000 0.281 294 L C -0.720 176.032 176.870 -0.196 0.000 1.018 294 L CA -0.282 54.405 54.840 -0.255 0.000 0.841 294 L CB 1.022 42.859 42.059 -0.370 0.000 1.218 294 L HN 0.459 nan 8.230 nan 0.000 0.424 295 L N 4.066 125.217 121.223 -0.121 0.000 2.317 295 L HA 0.526 4.868 4.340 0.002 0.000 0.281 295 L C -0.327 176.464 176.870 -0.132 0.000 1.024 295 L CA -0.425 54.380 54.840 -0.058 0.000 0.810 295 L CB 1.905 43.972 42.059 0.013 0.000 1.240 295 L HN 0.555 nan 8.230 nan 0.000 0.427 296 Q N 2.423 122.178 119.800 -0.074 0.000 2.310 296 Q HA 0.693 5.035 4.340 0.002 0.000 0.270 296 Q C -1.193 174.745 176.000 -0.103 0.000 1.025 296 Q CA -0.560 55.196 55.803 -0.078 0.000 0.772 296 Q CB 2.273 31.044 28.738 0.055 0.000 1.253 296 Q HN 0.792 nan 8.270 nan 0.000 0.450 297 A N 4.737 127.441 122.820 -0.194 0.000 2.264 297 A HA 0.667 4.988 4.320 0.002 0.000 0.304 297 A C -2.421 174.886 177.584 -0.462 0.000 1.100 297 A CA -1.668 50.079 52.037 -0.484 0.000 0.839 297 A CB 0.116 18.939 19.000 -0.294 0.000 1.121 297 A HN 0.641 nan 8.150 nan 0.000 0.496 298 P HA 0.008 nan 4.420 nan 0.000 0.259 298 P C -0.696 176.506 177.300 -0.164 0.000 1.163 298 P CA 0.906 63.797 63.100 -0.348 0.000 0.760 298 P CB 0.054 31.560 31.700 -0.325 0.000 0.762 299 D N 0.348 120.698 120.400 -0.084 0.000 2.811 299 D HA -0.179 4.462 4.640 0.002 0.000 0.231 299 D C 0.002 176.286 176.300 -0.027 0.000 1.157 299 D CA 1.310 55.291 54.000 -0.032 0.000 0.716 299 D CB -0.502 40.283 40.800 -0.025 0.000 1.077 299 D HN 0.450 nan 8.370 nan 0.000 0.428 300 E N -0.818 119.359 120.200 -0.039 0.000 2.343 300 E HA 0.673 5.024 4.350 0.002 0.000 0.270 300 E C -0.071 176.510 176.600 -0.032 0.000 0.895 300 E CA -0.769 55.609 56.400 -0.037 0.000 0.767 300 E CB 1.713 31.375 29.700 -0.063 0.000 1.248 300 E HN 0.120 nan 8.360 nan 0.000 0.440 301 A N 2.911 125.710 122.820 -0.036 0.000 2.445 301 A HA 0.372 4.693 4.320 0.002 0.000 0.242 301 A C -1.995 175.457 177.584 -0.220 0.000 1.075 301 A CA -0.795 51.201 52.037 -0.068 0.000 0.777 301 A CB -0.525 18.465 19.000 -0.018 0.000 1.013 301 A HN 0.273 nan 8.150 nan 0.000 0.493 302 P HA 0.192 nan 4.420 nan 0.000 0.272 302 P C -0.649 176.331 177.300 -0.534 0.000 1.223 302 P CA 0.113 62.804 63.100 -0.682 0.000 0.784 302 P CB 0.706 31.505 31.700 -1.501 0.000 0.923 303 E N 0.655 120.637 120.200 -0.363 0.000 2.207 303 E HA 0.438 4.789 4.350 0.002 0.000 0.270 303 E C -0.744 175.559 176.600 -0.495 0.000 0.927 303 E CA -1.057 55.119 56.400 -0.373 0.000 0.799 303 E CB 1.488 31.038 29.700 -0.251 0.000 1.172 303 E HN 0.286 nan 8.360 nan 0.000 0.404 304 L N 3.036 123.877 121.223 -0.637 0.000 2.292 304 L HA 0.446 4.787 4.340 0.002 0.000 0.284 304 L C -1.571 174.736 176.870 -0.938 0.000 1.065 304 L CA 0.147 54.647 54.840 -0.567 0.000 0.806 304 L CB 0.191 42.049 42.059 -0.335 0.000 1.175 304 L HN 0.415 nan 8.230 nan 0.000 0.431 305 F N 3.967 123.677 119.950 -0.400 0.000 2.557 305 F HA 0.473 5.001 4.527 0.002 0.000 0.316 305 F C -0.378 175.158 175.800 -0.440 0.000 1.141 305 F CA -0.883 56.737 58.000 -0.633 0.000 0.922 305 F CB 1.868 40.094 39.000 -1.290 0.000 1.194 305 F HN 0.013 nan 8.300 nan 0.000 0.443 306 V N 4.649 124.476 119.914 -0.145 0.000 2.432 306 V HA 0.283 4.404 4.120 0.002 0.000 0.275 306 V C 0.207 176.400 176.094 0.166 0.000 1.043 306 V CA -0.732 61.572 62.300 0.007 0.000 0.925 306 V CB 1.391 33.259 31.823 0.075 0.000 0.985 306 V HN 0.549 nan 8.190 nan 0.000 0.466 307 L N 7.330 128.664 121.223 0.185 0.000 2.410 307 L HA 0.258 4.599 4.340 0.002 0.000 0.273 307 L C -2.104 174.873 176.870 0.179 0.000 1.152 307 L CA -1.430 53.557 54.840 0.245 0.000 0.855 307 L CB 0.637 42.773 42.059 0.128 0.000 1.129 307 L HN 0.440 nan 8.230 nan 0.000 0.463 308 P HA 0.075 nan 4.420 nan 0.000 0.266 308 P C -2.016 175.336 177.300 0.086 0.000 1.215 308 P CA -0.966 62.206 63.100 0.120 0.000 0.763 308 P CB 0.464 32.221 31.700 0.096 0.000 0.806 309 P HA -0.255 nan 4.420 nan 0.000 0.217 309 P C 1.398 178.732 177.300 0.056 0.000 1.151 309 P CA 1.449 64.594 63.100 0.074 0.000 0.849 309 P CB -0.171 31.576 31.700 0.078 0.000 0.787 310 E N -0.474 119.755 120.200 0.048 0.000 2.333 310 E HA -0.144 4.207 4.350 0.002 0.000 0.198 310 E C 1.385 178.002 176.600 0.028 0.000 1.007 310 E CA 1.157 57.577 56.400 0.034 0.000 0.845 310 E CB -0.987 28.730 29.700 0.028 0.000 0.766 310 E HN 0.255 nan 8.360 nan 0.000 0.507 311 L N 0.735 121.976 121.223 0.030 0.000 2.446 311 L HA 0.069 4.410 4.340 0.002 0.000 0.219 311 L C 0.762 177.648 176.870 0.027 0.000 1.116 311 L CA 0.405 55.257 54.840 0.021 0.000 0.844 311 L CB 0.344 42.407 42.059 0.006 0.000 0.970 311 L HN -0.124 nan 8.230 nan 0.000 0.457 312 V N 1.672 121.606 119.914 0.034 0.000 2.304 312 V HA 0.211 4.332 4.120 0.002 0.000 0.262 312 V C -0.066 176.059 176.094 0.051 0.000 1.061 312 V CA -0.701 61.620 62.300 0.035 0.000 0.872 312 V CB 1.037 32.874 31.823 0.023 0.000 1.077 312 V HN -0.005 nan 8.190 nan 0.000 0.480 313 L N 5.678 126.936 121.223 0.058 0.000 2.360 313 L HA 0.421 4.762 4.340 0.002 0.000 0.276 313 L C 0.219 177.126 176.870 0.062 0.000 1.121 313 L CA 0.831 55.698 54.840 0.046 0.000 0.845 313 L CB 0.417 42.499 42.059 0.039 0.000 1.143 313 L HN 0.658 nan 8.230 nan 0.000 0.452 314 E N 3.186 123.403 120.200 0.027 0.000 2.299 314 E HA 0.598 4.949 4.350 0.002 0.000 0.265 314 E C -1.444 175.101 176.600 -0.092 0.000 0.911 314 E CA -1.029 55.384 56.400 0.021 0.000 0.789 314 E CB 2.441 32.186 29.700 0.076 0.000 1.246 314 E HN 0.346 nan 8.360 nan 0.000 0.427 315 V N 2.822 122.640 119.914 -0.160 0.000 2.407 315 V HA 0.305 4.426 4.120 0.002 0.000 0.291 315 V C -2.436 173.570 176.094 -0.148 0.000 1.018 315 V CA -2.018 60.116 62.300 -0.278 0.000 0.842 315 V CB 1.285 32.664 31.823 -0.740 0.000 0.996 315 V HN 0.523 nan 8.190 nan 0.000 0.426 316 P HA 0.294 nan 4.420 nan 0.000 0.276 316 P C -0.653 176.634 177.300 -0.021 0.000 1.230 316 P CA -0.122 62.936 63.100 -0.070 0.000 0.776 316 P CB 0.602 32.271 31.700 -0.052 0.000 0.888 317 L N 3.652 124.899 121.223 0.040 0.000 2.276 317 L HA 0.454 4.795 4.340 0.002 0.000 0.286 317 L C 1.013 178.028 176.870 0.241 0.000 1.061 317 L CA -0.168 54.760 54.840 0.147 0.000 0.807 317 L CB 0.558 42.767 42.059 0.251 0.000 1.177 317 L HN 0.488 nan 8.230 nan 0.000 0.429 318 E N 2.080 122.382 120.200 0.170 0.000 2.433 318 E HA 0.448 4.799 4.350 0.002 0.000 0.273 318 E C -1.341 175.266 176.600 0.012 0.000 0.950 318 E CA -0.946 55.568 56.400 0.191 0.000 0.796 318 E CB 2.298 32.089 29.700 0.150 0.000 1.330 318 E HN 0.467 nan 8.360 nan 0.000 0.455 319 H N 1.048 119.993 119.070 -0.208 0.000 2.524 319 H HA 0.249 4.807 4.556 0.002 0.000 0.353 319 H C -1.856 173.202 175.328 -0.450 0.000 1.136 319 H CA -2.347 53.429 56.048 -0.454 0.000 1.193 319 H CB 2.173 31.544 29.762 -0.652 0.000 1.558 319 H HN 0.428 nan 8.280 nan 0.000 0.515 320 P HA -0.133 nan 4.420 nan 0.000 0.218 320 P C 0.906 178.039 177.300 -0.278 0.000 1.148 320 P CA 1.872 64.474 63.100 -0.830 0.000 0.822 320 P CB 0.434 31.589 31.700 -0.908 0.000 0.784 321 T N -4.906 109.652 114.554 0.007 0.000 2.966 321 T HA 0.213 4.564 4.350 0.002 0.000 0.254 321 T C 0.811 175.477 174.700 -0.057 0.000 0.961 321 T CA -0.230 61.874 62.100 0.007 0.000 0.915 321 T CB -0.557 68.325 68.868 0.023 0.000 1.186 321 T HN -0.057 nan 8.240 nan 0.000 0.505 322 L N 4.046 125.173 121.223 -0.160 0.000 2.328 322 L HA 0.345 4.687 4.340 0.002 0.000 0.280 322 L C 1.877 178.398 176.870 -0.582 0.000 1.111 322 L CA -0.669 53.790 54.840 -0.635 0.000 0.909 322 L CB 0.719 41.999 42.059 -1.298 0.000 1.277 322 L HN 0.286 nan 8.230 nan 0.000 0.433 323 E N 3.824 123.851 120.200 -0.289 0.000 2.130 323 E HA -0.261 4.090 4.350 0.002 0.000 0.196 323 E C 1.643 178.217 176.600 -0.043 0.000 0.998 323 E CA 1.652 57.991 56.400 -0.101 0.000 0.806 323 E CB -0.366 29.345 29.700 0.018 0.000 0.738 323 E HN 0.832 nan 8.360 nan 0.000 0.459 324 W N -0.199 121.152 121.300 0.085 0.000 2.699 324 W HA 0.081 4.742 4.660 0.002 0.000 0.249 324 W C 1.625 178.198 176.519 0.091 0.000 1.280 324 W CA -0.148 57.237 57.345 0.067 0.000 1.345 324 W CB -1.136 28.341 29.460 0.028 0.000 1.128 324 W HN -0.114 nan 8.180 nan 0.000 0.642 325 F N 2.961 122.688 119.950 -0.372 0.000 2.126 325 F HA -0.127 4.401 4.527 0.002 0.000 0.299 325 F C 2.727 178.551 175.800 0.040 0.000 1.096 325 F CA 3.019 60.904 58.000 -0.191 0.000 1.255 325 F CB -0.531 38.221 39.000 -0.412 0.000 0.997 325 F HN -0.080 nan 8.300 nan 0.000 0.479 326 A N 0.056 123.023 122.820 0.246 0.000 2.024 326 A HA -0.134 4.187 4.320 0.002 0.000 0.220 326 A C 2.236 179.885 177.584 0.107 0.000 1.164 326 A CA 1.573 53.718 52.037 0.180 0.000 0.643 326 A CB -1.410 17.667 19.000 0.129 0.000 0.806 326 A HN 0.448 nan 8.150 nan 0.000 0.451 327 A N -0.587 122.303 122.820 0.118 0.000 2.168 327 A HA 0.181 4.502 4.320 0.002 0.000 0.215 327 A C 1.860 179.481 177.584 0.063 0.000 1.152 327 A CA 0.841 52.935 52.037 0.096 0.000 0.716 327 A CB -0.511 18.564 19.000 0.126 0.000 0.794 327 A HN 0.488 nan 8.150 nan 0.000 0.465 328 L N -1.125 120.110 121.223 0.018 0.000 2.362 328 L HA 0.024 4.365 4.340 0.002 0.000 0.219 328 L C 1.818 178.701 176.870 0.020 0.000 1.134 328 L CA 0.651 55.474 54.840 -0.028 0.000 0.807 328 L CB -0.498 41.436 42.059 -0.209 0.000 0.927 328 L HN 0.566 nan 8.230 nan 0.000 0.447 329 G N 0.645 109.459 108.800 0.023 0.000 2.179 329 G HA2 -0.283 3.678 3.960 0.002 0.000 0.257 329 G HA3 -0.283 3.678 3.960 0.002 0.000 0.257 329 G C 0.184 175.062 174.900 -0.038 0.000 1.010 329 G CA 0.006 45.122 45.100 0.028 0.000 0.736 329 G HN 0.256 nan 8.290 nan 0.000 0.513 330 L N -0.303 120.874 121.223 -0.076 0.000 2.418 330 L HA 0.803 5.144 4.340 0.002 0.000 0.265 330 L C 1.092 177.728 176.870 -0.390 0.000 1.143 330 L CA -0.685 54.003 54.840 -0.253 0.000 0.809 330 L CB 0.933 42.987 42.059 -0.008 0.000 1.124 330 L HN 0.543 nan 8.230 nan 0.000 0.456 331 R N 1.053 121.118 120.500 -0.726 0.000 2.716 331 R HA 0.504 4.845 4.340 0.002 0.000 0.271 331 R C -2.103 174.148 176.300 -0.082 0.000 1.028 331 R CA -1.011 54.871 56.100 -0.364 0.000 0.883 331 R CB 1.853 31.903 30.300 -0.417 0.000 1.250 331 R HN 0.660 nan 8.270 nan 0.000 0.465 332 W N 1.592 122.853 121.300 -0.066 0.000 3.118 332 W HA 0.376 5.037 4.660 0.002 0.000 0.328 332 W C -1.245 175.340 176.519 0.109 0.000 1.239 332 W CA -1.015 56.380 57.345 0.084 0.000 1.176 332 W CB 2.069 31.498 29.460 -0.052 0.000 1.433 332 W HN 0.689 nan 8.180 nan 0.000 0.562 333 Y N 0.966 121.154 120.300 -0.188 0.000 2.307 333 Y HA 0.570 5.121 4.550 0.002 0.000 0.324 333 Y C 0.803 176.910 175.900 0.346 0.000 1.238 333 Y CA -0.027 58.064 58.100 -0.015 0.000 1.280 333 Y CB 0.301 38.616 38.460 -0.242 0.000 1.248 333 Y HN 0.360 nan 8.280 nan 0.000 0.508 334 A N 2.342 125.409 122.820 0.411 0.000 1.929 334 A HA 0.014 4.336 4.320 0.002 0.000 0.216 334 A C 0.592 178.528 177.584 0.587 0.000 1.176 334 A CA 0.575 52.905 52.037 0.488 0.000 0.628 334 A CB -0.386 18.755 19.000 0.236 0.000 0.816 334 A HN 0.689 nan 8.150 nan 0.000 0.444 335 L N 1.963 123.481 121.223 0.492 0.000 2.255 335 L HA 0.408 4.749 4.340 0.002 0.000 0.289 335 L C -2.527 174.510 176.870 0.279 0.000 1.046 335 L CA -2.235 52.804 54.840 0.332 0.000 0.816 335 L CB 1.505 43.689 42.059 0.209 0.000 1.197 335 L HN 0.005 nan 8.230 nan 0.000 0.427 336 P HA 0.340 nan 4.420 nan 0.000 0.293 336 P C -1.442 175.775 177.300 -0.138 0.000 1.313 336 P CA -0.420 62.547 63.100 -0.222 0.000 0.787 336 P CB 1.529 32.683 31.700 -0.909 0.000 0.910 337 A N 4.388 127.128 122.820 -0.134 0.000 2.815 337 A HA 0.364 4.685 4.320 0.002 0.000 0.318 337 A C -0.196 177.160 177.584 -0.379 0.000 1.186 337 A CA -0.601 51.285 52.037 -0.252 0.000 0.754 337 A CB 0.426 19.313 19.000 -0.189 0.000 1.151 337 A HN 0.288 nan 8.150 nan 0.000 0.452 338 V N 2.353 121.883 119.914 -0.640 0.000 2.557 338 V HA 0.149 4.270 4.120 0.002 0.000 0.301 338 V C 1.292 177.025 176.094 -0.603 0.000 1.026 338 V CA 1.493 63.396 62.300 -0.661 0.000 1.137 338 V CB 0.879 32.109 31.823 -0.988 0.000 0.917 338 V HN 1.080 nan 8.190 nan 0.000 0.484 339 S N 1.476 117.013 115.700 -0.273 0.000 2.780 339 S HA 0.076 4.547 4.470 0.002 0.000 0.248 339 S C 0.725 175.319 174.600 -0.010 0.000 1.036 339 S CA 0.038 58.159 58.200 -0.132 0.000 1.061 339 S CB -0.424 62.727 63.200 -0.082 0.000 1.037 339 S HN 0.927 nan 8.310 nan 0.000 0.584 340 N N 0.436 119.137 118.700 0.001 0.000 2.187 340 N HA 0.314 5.056 4.740 0.002 0.000 0.212 340 N C 0.140 175.715 175.510 0.108 0.000 1.152 340 N CA -0.511 52.574 53.050 0.059 0.000 0.872 340 N CB 0.143 38.661 38.487 0.053 0.000 1.025 340 N HN 0.268 nan 8.380 nan 0.000 0.514 341 M N 1.240 120.925 119.600 0.142 0.000 2.444 341 M HA 0.349 4.830 4.480 0.002 0.000 0.319 341 M C -0.675 175.776 176.300 0.252 0.000 1.183 341 M CA -0.883 54.549 55.300 0.221 0.000 1.032 341 M CB 2.419 35.188 32.600 0.281 0.000 1.569 341 M HN 0.102 nan 8.290 nan 0.000 0.468 342 L N 2.469 123.826 121.223 0.223 0.000 2.309 342 L HA 0.546 4.888 4.340 0.002 0.000 0.282 342 L C -1.413 175.574 176.870 0.194 0.000 1.036 342 L CA -0.945 54.008 54.840 0.188 0.000 0.806 342 L CB 1.237 43.354 42.059 0.097 0.000 1.220 342 L HN 0.574 nan 8.230 nan 0.000 0.429 343 L N 5.166 126.493 121.223 0.173 0.000 2.272 343 L HA 0.467 4.808 4.340 0.002 0.000 0.289 343 L C -0.550 176.324 176.870 0.006 0.000 1.032 343 L CA 0.230 55.054 54.840 -0.027 0.000 0.810 343 L CB 1.188 43.234 42.059 -0.022 0.000 1.205 343 L HN 0.630 nan 8.230 nan 0.000 0.422 344 E N 6.558 126.679 120.200 -0.133 0.000 2.145 344 E HA 0.421 4.772 4.350 0.002 0.000 0.270 344 E C -1.634 174.867 176.600 -0.166 0.000 0.906 344 E CA -0.431 55.904 56.400 -0.108 0.000 0.761 344 E CB 1.188 30.825 29.700 -0.105 0.000 1.116 344 E HN 0.725 nan 8.360 nan 0.000 0.408 345 I N 2.528 123.001 120.570 -0.163 0.000 2.512 345 I HA 0.266 4.437 4.170 0.002 0.000 0.287 345 I C 0.758 176.631 176.117 -0.407 0.000 1.069 345 I CA -0.643 60.434 61.300 -0.373 0.000 1.056 345 I CB 2.069 39.800 38.000 -0.448 0.000 1.229 345 I HN 0.792 nan 8.210 nan 0.000 0.429 346 G N 4.169 112.746 108.800 -0.371 0.000 2.341 346 G HA2 -0.128 3.834 3.960 0.002 0.000 0.292 346 G HA3 -0.128 3.834 3.960 0.002 0.000 0.292 346 G C 1.035 175.997 174.900 0.102 0.000 1.021 346 G CA 0.809 45.902 45.100 -0.011 0.000 0.905 346 G HN 1.589 nan 8.290 nan 0.000 0.508 347 G N -2.065 106.737 108.800 0.004 0.000 2.225 347 G HA2 -0.248 3.714 3.960 0.002 0.000 0.254 347 G HA3 -0.248 3.714 3.960 0.002 0.000 0.254 347 G C 0.501 175.348 174.900 -0.087 0.000 0.988 347 G CA 0.554 45.658 45.100 0.007 0.000 0.625 347 G HN 1.297 nan 8.290 nan 0.000 0.527 348 L N 0.721 121.830 121.223 -0.190 0.000 2.375 348 L HA 0.617 4.958 4.340 0.002 0.000 0.271 348 L C 0.280 176.892 176.870 -0.430 0.000 1.107 348 L CA -0.501 54.102 54.840 -0.395 0.000 0.806 348 L CB 1.185 42.901 42.059 -0.573 0.000 1.146 348 L HN 0.180 nan 8.230 nan 0.000 0.447 349 E N 2.441 122.317 120.200 -0.540 0.000 2.199 349 E HA 0.384 4.735 4.350 0.002 0.000 0.265 349 E C -1.542 174.718 176.600 -0.566 0.000 0.882 349 E CA -0.444 55.718 56.400 -0.396 0.000 0.759 349 E CB 1.835 31.415 29.700 -0.200 0.000 1.148 349 E HN 0.259 nan 8.360 nan 0.000 0.412 350 F N 1.916 121.832 119.950 -0.056 0.000 2.293 350 F HA 0.106 4.635 4.527 0.002 0.000 0.370 350 F C 1.485 177.317 175.800 0.053 0.000 1.090 350 F CA -0.537 57.456 58.000 -0.011 0.000 1.133 350 F CB 1.224 40.200 39.000 -0.041 0.000 1.360 350 F HN 0.431 nan 8.300 nan 0.000 0.489 351 S N 1.338 117.141 115.700 0.171 0.000 2.474 351 S HA 0.194 4.666 4.470 0.002 0.000 0.235 351 S C 0.808 175.537 174.600 0.215 0.000 0.997 351 S CA 0.381 58.679 58.200 0.163 0.000 0.949 351 S CB 0.014 63.289 63.200 0.125 0.000 0.766 351 S HN 0.509 nan 8.310 nan 0.000 0.517 352 A N 0.488 123.482 122.820 0.289 0.000 2.410 352 A HA 0.825 5.146 4.320 0.002 0.000 0.289 352 A C -0.229 177.605 177.584 0.418 0.000 1.200 352 A CA -0.185 52.049 52.037 0.329 0.000 0.751 352 A CB 0.964 20.144 19.000 0.300 0.000 1.161 352 A HN 0.967 nan 8.150 nan 0.000 0.459 353 A N 4.171 127.184 122.820 0.322 0.000 3.307 353 A HA 0.636 4.957 4.320 0.002 0.000 0.289 353 A C -3.018 174.711 177.584 0.243 0.000 1.138 353 A CA -0.950 51.236 52.037 0.248 0.000 0.860 353 A CB 0.429 19.572 19.000 0.239 0.000 1.318 353 A HN 0.511 nan 8.150 nan 0.000 0.551 354 P HA 0.402 nan 4.420 nan 0.000 0.268 354 P C -0.741 176.569 177.300 0.017 0.000 1.204 354 P CA 0.432 63.500 63.100 -0.054 0.000 0.768 354 P CB 0.291 31.910 31.700 -0.134 0.000 0.842 355 F N 0.059 119.961 119.950 -0.079 0.000 2.577 355 F HA 0.794 5.322 4.527 0.002 0.000 0.318 355 F C -0.676 175.064 175.800 -0.101 0.000 1.065 355 F CA -1.246 56.715 58.000 -0.065 0.000 0.929 355 F CB 1.690 40.536 39.000 -0.256 0.000 1.237 355 F HN 0.413 nan 8.300 nan 0.000 0.468 356 S N 0.216 116.034 115.700 0.195 0.000 2.537 356 S HA 0.892 5.363 4.470 0.002 0.000 0.270 356 S C -0.724 173.860 174.600 -0.026 0.000 1.142 356 S CA -0.161 58.081 58.200 0.070 0.000 0.870 356 S CB 1.402 64.711 63.200 0.181 0.000 1.112 356 S HN 1.441 nan 8.310 nan 0.000 0.466 357 G N 0.329 109.059 108.800 -0.115 0.000 2.890 357 G HA2 0.732 4.693 3.960 0.002 0.000 0.199 357 G HA3 0.732 4.693 3.960 0.002 0.000 0.199 357 G C -1.238 173.679 174.900 0.029 0.000 1.729 357 G CA -0.128 44.822 45.100 -0.250 0.000 0.767 357 G HN 1.210 nan 8.290 nan 0.000 0.804 358 W N -1.710 119.597 121.300 0.011 0.000 3.074 358 W HA 0.779 5.440 4.660 0.002 0.000 0.332 358 W C -1.846 174.674 176.519 0.002 0.000 1.253 358 W CA -2.138 55.227 57.345 0.032 0.000 1.180 358 W CB 0.341 29.861 29.460 0.101 0.000 1.445 358 W HN 0.357 nan 8.180 nan 0.000 0.573 359 Y N 2.631 123.126 120.300 0.325 0.000 2.336 359 Y HA 0.332 4.883 4.550 0.002 0.000 0.331 359 Y C 0.867 176.832 175.900 0.108 0.000 1.211 359 Y CA -0.519 57.654 58.100 0.122 0.000 1.346 359 Y CB 1.134 39.565 38.460 -0.047 0.000 1.271 359 Y HN 0.461 nan 8.280 nan 0.000 0.538 360 M N 1.977 121.736 119.600 0.264 0.000 2.300 360 M HA 0.201 4.682 4.480 0.002 0.000 0.348 360 M C 1.057 177.366 176.300 0.014 0.000 1.151 360 M CA -0.257 55.124 55.300 0.136 0.000 1.046 360 M CB 1.179 33.834 32.600 0.093 0.000 1.647 360 M HN 0.828 nan 8.290 nan 0.000 0.451 361 S N 1.120 116.783 115.700 -0.061 0.000 2.402 361 S HA -0.181 4.291 4.470 0.002 0.000 0.233 361 S C 1.465 175.936 174.600 -0.215 0.000 1.030 361 S CA 2.052 60.138 58.200 -0.191 0.000 1.003 361 S CB -1.322 61.803 63.200 -0.125 0.000 0.813 361 S HN 0.928 nan 8.310 nan 0.000 0.477 362 T N 0.217 114.675 114.554 -0.160 0.000 2.962 362 T HA -0.021 4.330 4.350 0.002 0.000 0.270 362 T C 1.546 176.103 174.700 -0.238 0.000 1.088 362 T CA 1.180 63.140 62.100 -0.233 0.000 1.127 362 T CB -0.563 68.126 68.868 -0.298 0.000 0.883 362 T HN 0.603 nan 8.240 nan 0.000 0.493 363 E N 0.988 121.071 120.200 -0.195 0.000 2.085 363 E HA -0.055 4.296 4.350 0.002 0.000 0.194 363 E C 2.066 178.443 176.600 -0.372 0.000 0.994 363 E CA 1.412 57.707 56.400 -0.175 0.000 0.801 363 E CB -0.296 29.433 29.700 0.048 0.000 0.743 363 E HN 0.592 nan 8.360 nan 0.000 0.453 364 I N 0.251 120.466 120.570 -0.592 0.000 2.270 364 I HA -0.051 4.120 4.170 0.002 0.000 0.239 364 I C 2.621 178.398 176.117 -0.567 0.000 1.080 364 I CA 0.898 61.669 61.300 -0.881 0.000 1.383 364 I CB -0.553 36.781 38.000 -1.110 0.000 1.097 364 I HN 0.102 nan 8.210 nan 0.000 0.420 365 G N 0.266 108.830 108.800 -0.393 0.000 2.422 365 G HA2 -0.177 3.784 3.960 0.002 0.000 0.218 365 G HA3 -0.177 3.784 3.960 0.002 0.000 0.218 365 G C 1.611 176.403 174.900 -0.180 0.000 1.146 365 G CA 1.602 46.562 45.100 -0.234 0.000 0.769 365 G HN 0.311 nan 8.290 nan 0.000 0.547 366 T N -0.254 114.173 114.554 -0.212 0.000 3.053 366 T HA 0.113 4.464 4.350 0.002 0.000 0.236 366 T C 2.516 177.117 174.700 -0.165 0.000 0.996 366 T CA 0.205 62.202 62.100 -0.172 0.000 1.185 366 T CB 0.109 68.857 68.868 -0.200 0.000 0.892 366 T HN 0.019 nan 8.240 nan 0.000 0.432 367 R N 1.906 122.289 120.500 -0.196 0.000 2.052 367 R HA 0.079 4.421 4.340 0.002 0.000 0.226 367 R C 2.030 178.229 176.300 -0.168 0.000 1.145 367 R CA 1.211 57.207 56.100 -0.173 0.000 0.952 367 R CB -1.034 29.166 30.300 -0.167 0.000 0.847 367 R HN 0.372 nan 8.270 nan 0.000 0.431 368 D N 1.018 121.277 120.400 -0.237 0.000 2.117 368 D HA -0.106 4.535 4.640 0.002 0.000 0.197 368 D C 2.099 178.355 176.300 -0.073 0.000 0.987 368 D CA 1.099 54.972 54.000 -0.211 0.000 0.829 368 D CB -0.060 40.317 40.800 -0.705 0.000 0.961 368 D HN 0.164 nan 8.370 nan 0.000 0.460 369 L N -0.322 120.800 121.223 -0.168 0.000 2.307 369 L HA 0.032 4.373 4.340 0.002 0.000 0.211 369 L C 2.054 178.959 176.870 0.058 0.000 1.099 369 L CA 0.382 55.218 54.840 -0.006 0.000 0.816 369 L CB 0.234 42.258 42.059 -0.059 0.000 0.952 369 L HN 0.062 nan 8.230 nan 0.000 0.455 370 C N -1.494 117.800 119.300 -0.009 0.000 2.865 370 C HA 0.153 4.614 4.460 0.002 0.000 0.280 370 C C 0.751 175.737 174.990 -0.006 0.000 1.255 370 C CA -0.879 58.145 59.018 0.010 0.000 1.705 370 C CB -0.347 27.384 27.740 -0.015 0.000 2.080 370 C HN 0.301 nan 8.230 nan 0.000 0.591 371 D N 2.851 123.217 120.400 -0.057 0.000 2.488 371 D HA 0.036 4.677 4.640 0.002 0.000 0.238 371 D C -1.054 175.235 176.300 -0.018 0.000 1.138 371 D CA -1.258 52.689 54.000 -0.089 0.000 0.873 371 D CB 0.680 41.275 40.800 -0.341 0.000 1.183 371 D HN 0.209 nan 8.370 nan 0.000 0.458 372 P HA -0.162 nan 4.420 nan 0.000 0.220 372 P C 0.681 178.078 177.300 0.161 0.000 1.148 372 P CA 1.309 64.491 63.100 0.138 0.000 0.803 372 P CB 0.012 31.802 31.700 0.149 0.000 0.782 373 H N -2.309 116.772 119.070 0.018 0.000 2.517 373 H HA 0.353 4.910 4.556 0.002 0.000 0.282 373 H C 0.999 176.331 175.328 0.007 0.000 1.023 373 H CA -0.285 55.770 56.048 0.010 0.000 1.169 373 H CB -0.089 29.680 29.762 0.011 0.000 1.454 373 H HN -0.018 nan 8.280 nan 0.000 0.556 374 R N -0.142 120.260 120.500 -0.163 0.000 3.006 374 R HA 0.182 4.523 4.340 0.002 0.000 0.150 374 R C 1.116 177.373 176.300 -0.073 0.000 1.285 374 R CA -0.698 55.328 56.100 -0.124 0.000 0.813 374 R CB -0.851 29.389 30.300 -0.100 0.000 1.582 374 R HN 0.096 nan 8.270 nan 0.000 0.441 375 Y N 1.569 121.889 120.300 0.034 0.000 2.421 375 Y HA -0.117 4.435 4.550 0.002 0.000 0.292 375 Y C 0.746 176.677 175.900 0.052 0.000 1.136 375 Y CA 1.142 59.279 58.100 0.063 0.000 1.255 375 Y CB -0.342 38.196 38.460 0.130 0.000 0.991 375 Y HN 0.498 nan 8.280 nan 0.000 0.552 376 N N 0.624 119.415 118.700 0.151 0.000 2.705 376 N HA -0.233 4.509 4.740 0.002 0.000 0.255 376 N C 0.386 175.980 175.510 0.140 0.000 1.008 376 N CA 0.819 53.939 53.050 0.116 0.000 0.742 376 N CB -1.352 37.185 38.487 0.085 0.000 0.906 376 N HN 0.662 nan 8.380 nan 0.000 0.541 377 I N -3.680 116.987 120.570 0.160 0.000 3.793 377 I HA 0.058 4.229 4.170 0.002 0.000 0.315 377 I C 1.558 177.771 176.117 0.161 0.000 1.275 377 I CA -0.369 61.023 61.300 0.153 0.000 1.214 377 I CB -0.102 37.991 38.000 0.155 0.000 1.018 377 I HN 0.075 nan 8.210 nan 0.000 0.439 378 L N 1.987 123.316 121.223 0.177 0.000 1.978 378 L HA -0.266 4.076 4.340 0.002 0.000 0.218 378 L C 2.625 179.698 176.870 0.339 0.000 1.075 378 L CA 2.356 57.340 54.840 0.240 0.000 0.767 378 L CB -1.072 41.109 42.059 0.203 0.000 0.890 378 L HN 0.518 nan 8.230 nan 0.000 0.434 379 E N -1.035 119.356 120.200 0.318 0.000 2.077 379 E HA -0.232 4.119 4.350 0.002 0.000 0.193 379 E C 1.793 178.419 176.600 0.044 0.000 0.989 379 E CA 1.468 57.970 56.400 0.170 0.000 0.800 379 E CB -0.005 29.743 29.700 0.080 0.000 0.746 379 E HN 0.509 nan 8.360 nan 0.000 0.452 380 D N 0.006 120.439 120.400 0.055 0.000 2.104 380 D HA -0.163 4.478 4.640 0.002 0.000 0.194 380 D C 2.090 178.385 176.300 -0.010 0.000 0.994 380 D CA 1.353 55.354 54.000 0.001 0.000 0.830 380 D CB -0.250 40.562 40.800 0.020 0.000 0.959 380 D HN 0.156 nan 8.370 nan 0.000 0.452 381 V N 1.596 121.563 119.914 0.088 0.000 2.358 381 V HA -0.200 3.921 4.120 0.002 0.000 0.246 381 V C 2.590 178.770 176.094 0.144 0.000 1.047 381 V CA 1.671 64.076 62.300 0.174 0.000 1.035 381 V CB -0.770 31.238 31.823 0.309 0.000 0.658 381 V HN 0.172 nan 8.190 nan 0.000 0.452 382 A N -0.171 122.744 122.820 0.158 0.000 1.902 382 A HA -0.158 4.163 4.320 0.002 0.000 0.217 382 A C 2.394 179.952 177.584 -0.042 0.000 1.181 382 A CA 2.066 54.186 52.037 0.139 0.000 0.623 382 A CB -0.653 18.503 19.000 0.260 0.000 0.818 382 A HN 0.339 nan 8.150 nan 0.000 0.443 383 V N -0.787 119.050 119.914 -0.128 0.000 2.343 383 V HA -0.314 3.807 4.120 0.002 0.000 0.247 383 V C 2.623 178.559 176.094 -0.263 0.000 1.051 383 V CA 2.021 64.204 62.300 -0.195 0.000 1.036 383 V CB -1.078 30.631 31.823 -0.191 0.000 0.654 383 V HN 0.714 nan 8.190 nan 0.000 0.451 384 C N -0.376 118.694 119.300 -0.384 0.000 2.411 384 C HA -0.158 4.304 4.460 0.002 0.000 0.279 384 C C 2.628 177.198 174.990 -0.700 0.000 1.288 384 C CA 1.031 59.564 59.018 -0.808 0.000 1.764 384 C CB -1.080 25.778 27.740 -1.471 0.000 1.974 384 C HN 0.531 nan 8.230 nan 0.000 0.498 385 M N 0.039 119.494 119.600 -0.243 0.000 2.618 385 M HA 0.032 4.513 4.480 0.002 0.000 0.240 385 M C 0.584 176.875 176.300 -0.015 0.000 1.123 385 M CA 0.764 56.089 55.300 0.042 0.000 1.060 385 M CB -0.261 32.455 32.600 0.194 0.000 1.535 385 M HN 0.210 nan 8.290 nan 0.000 0.507 386 D N 1.523 121.861 120.400 -0.103 0.000 2.772 386 D HA -0.155 4.486 4.640 0.002 0.000 0.233 386 D C -0.800 175.471 176.300 -0.047 0.000 1.143 386 D CA 0.533 54.480 54.000 -0.089 0.000 0.700 386 D CB -1.028 39.730 40.800 -0.070 0.000 1.076 386 D HN 0.301 nan 8.370 nan 0.000 0.430 387 L N -0.125 121.076 121.223 -0.037 0.000 2.439 387 L HA 0.302 4.644 4.340 0.002 0.000 0.259 387 L C 1.101 177.922 176.870 -0.082 0.000 1.129 387 L CA -0.598 54.243 54.840 0.002 0.000 0.803 387 L CB 0.532 42.653 42.059 0.104 0.000 1.161 387 L HN -0.009 nan 8.230 nan 0.000 0.462 388 D N 0.712 121.086 120.400 -0.042 0.000 2.422 388 D HA 0.019 4.660 4.640 0.002 0.000 0.227 388 D C 0.846 176.996 176.300 -0.250 0.000 1.190 388 D CA -0.147 53.793 54.000 -0.100 0.000 0.905 388 D CB 0.965 41.758 40.800 -0.013 0.000 1.034 388 D HN 0.612 nan 8.370 nan 0.000 0.507 389 T N 0.826 115.058 114.554 -0.536 0.000 3.219 389 T HA 0.017 4.368 4.350 0.002 0.000 0.249 389 T C 1.525 175.946 174.700 -0.465 0.000 1.099 389 T CA -0.202 61.234 62.100 -1.106 0.000 0.988 389 T CB 0.127 68.227 68.868 -1.281 0.000 0.999 389 T HN 0.305 nan 8.240 nan 0.000 0.550 390 R N 0.706 121.086 120.500 -0.201 0.000 2.115 390 R HA 0.026 4.367 4.340 0.002 0.000 0.226 390 R C 0.553 176.878 176.300 0.041 0.000 1.100 390 R CA 1.087 57.148 56.100 -0.065 0.000 0.980 390 R CB -0.099 30.174 30.300 -0.046 0.000 0.875 390 R HN 0.420 nan 8.270 nan 0.000 0.445 391 T N -1.726 112.899 114.554 0.117 0.000 2.896 391 T HA 0.156 4.507 4.350 0.002 0.000 0.297 391 T C 0.863 175.744 174.700 0.301 0.000 1.108 391 T CA -0.156 62.047 62.100 0.173 0.000 1.004 391 T CB 1.905 70.837 68.868 0.106 0.000 1.159 391 T HN 0.275 nan 8.240 nan 0.000 0.499 392 T N 0.169 114.849 114.554 0.209 0.000 2.904 392 T HA -0.062 4.290 4.350 0.002 0.000 0.267 392 T C 2.058 176.803 174.700 0.074 0.000 1.059 392 T CA 1.560 63.735 62.100 0.125 0.000 1.137 392 T CB -0.716 68.176 68.868 0.041 0.000 0.879 392 T HN 0.684 nan 8.240 nan 0.000 0.467 393 S N 2.197 117.947 115.700 0.084 0.000 2.547 393 S HA -0.070 4.401 4.470 0.002 0.000 0.235 393 S C 2.079 176.724 174.600 0.076 0.000 0.980 393 S CA 0.812 59.047 58.200 0.060 0.000 0.941 393 S CB -0.871 62.359 63.200 0.050 0.000 0.763 393 S HN 0.762 nan 8.310 nan 0.000 0.532 394 S N 1.482 117.263 115.700 0.136 0.000 2.562 394 S HA 0.261 4.732 4.470 0.002 0.000 0.221 394 S C 0.920 175.601 174.600 0.134 0.000 0.975 394 S CA 0.067 58.355 58.200 0.147 0.000 0.918 394 S CB -0.933 62.392 63.200 0.207 0.000 0.772 394 S HN 0.584 nan 8.310 nan 0.000 0.531 395 L N 0.985 122.251 121.223 0.072 0.000 3.717 395 L HA -0.178 4.163 4.340 0.002 0.000 0.414 395 L C 1.649 178.515 176.870 -0.007 0.000 1.228 395 L CA 0.699 55.520 54.840 -0.031 0.000 0.918 395 L CB -2.367 39.687 42.059 -0.009 0.000 1.865 395 L HN 0.743 nan 8.230 nan 0.000 0.922 396 W N -0.139 121.173 121.300 0.021 0.000 2.363 396 W HA -0.150 4.511 4.660 0.001 0.000 0.296 396 W C 1.736 178.275 176.519 0.032 0.000 1.212 396 W CA 1.257 58.618 57.345 0.027 0.000 1.260 396 W CB -0.681 28.791 29.460 0.021 0.000 1.131 396 W HN 0.271 nan 8.180 nan 0.000 0.530 397 K N 1.079 121.000 120.400 -0.798 0.000 2.057 397 K HA -0.167 4.154 4.320 0.002 0.000 0.207 397 K C 1.551 178.007 176.600 -0.240 0.000 1.049 397 K CA 2.397 58.278 56.287 -0.678 0.000 0.931 397 K CB -0.324 31.631 32.500 -0.909 0.000 0.714 397 K HN 0.033 nan 8.250 nan 0.000 0.440 398 D N 0.536 120.817 120.400 -0.198 0.000 2.117 398 D HA -0.131 4.510 4.640 0.002 0.000 0.197 398 D C 1.645 177.936 176.300 -0.014 0.000 0.987 398 D CA 1.230 55.175 54.000 -0.091 0.000 0.829 398 D CB 0.033 40.787 40.800 -0.078 0.000 0.961 398 D HN 0.111 nan 8.370 nan 0.000 0.460 399 K N 0.488 120.906 120.400 0.029 0.000 2.026 399 K HA -0.033 4.288 4.320 0.002 0.000 0.208 399 K C 2.226 178.894 176.600 0.113 0.000 1.048 399 K CA 1.153 57.488 56.287 0.081 0.000 0.929 399 K CB -0.181 32.389 32.500 0.116 0.000 0.713 399 K HN 0.089 nan 8.250 nan 0.000 0.439 400 A N 1.591 124.501 122.820 0.150 0.000 1.877 400 A HA -0.140 4.181 4.320 0.002 0.000 0.216 400 A C 2.395 180.067 177.584 0.145 0.000 1.186 400 A CA 1.910 54.064 52.037 0.196 0.000 0.620 400 A CB -0.782 18.377 19.000 0.265 0.000 0.822 400 A HN 0.343 nan 8.150 nan 0.000 0.443 401 A N -0.553 122.312 122.820 0.074 0.000 1.908 401 A HA -0.052 4.269 4.320 0.002 0.000 0.218 401 A C 2.241 179.844 177.584 0.033 0.000 1.181 401 A CA 1.935 53.992 52.037 0.033 0.000 0.627 401 A CB -1.001 17.981 19.000 -0.030 0.000 0.818 401 A HN 0.422 nan 8.150 nan 0.000 0.445 402 V N 0.338 120.277 119.914 0.041 0.000 2.343 402 V HA -0.213 3.909 4.120 0.002 0.000 0.247 402 V C 2.537 178.671 176.094 0.066 0.000 1.051 402 V CA 2.118 64.448 62.300 0.049 0.000 1.036 402 V CB -0.716 31.141 31.823 0.057 0.000 0.654 402 V HN 0.532 nan 8.190 nan 0.000 0.451 403 E N -0.091 120.171 120.200 0.103 0.000 2.106 403 E HA -0.134 4.217 4.350 0.002 0.000 0.192 403 E C 2.135 178.784 176.600 0.081 0.000 0.984 403 E CA 1.179 57.665 56.400 0.144 0.000 0.806 403 E CB -0.269 29.514 29.700 0.138 0.000 0.750 403 E HN 0.583 nan 8.360 nan 0.000 0.458 404 I N 1.356 121.991 120.570 0.108 0.000 2.252 404 I HA -0.276 3.895 4.170 0.002 0.000 0.245 404 I C 1.747 177.848 176.117 -0.026 0.000 1.102 404 I CA 1.043 62.402 61.300 0.098 0.000 1.385 404 I CB -0.269 37.849 38.000 0.196 0.000 1.064 404 I HN 0.035 nan 8.210 nan 0.000 0.414 405 N N 0.542 119.225 118.700 -0.028 0.000 2.166 405 N HA -0.179 4.562 4.740 0.002 0.000 0.186 405 N C 1.664 177.132 175.510 -0.070 0.000 1.019 405 N CA 0.873 53.887 53.050 -0.061 0.000 0.856 405 N CB -0.199 38.264 38.487 -0.039 0.000 0.993 405 N HN 0.158 nan 8.380 nan 0.000 0.426 406 L N 0.585 121.763 121.223 -0.075 0.000 2.093 406 L HA 0.034 4.375 4.340 0.002 0.000 0.208 406 L C 1.973 178.702 176.870 -0.235 0.000 1.085 406 L CA 1.270 56.027 54.840 -0.138 0.000 0.755 406 L CB -0.793 41.168 42.059 -0.164 0.000 0.904 406 L HN 0.152 nan 8.230 nan 0.000 0.435 407 A N -1.215 121.416 122.820 -0.316 0.000 1.902 407 A HA -0.148 4.173 4.320 0.002 0.000 0.217 407 A C 2.266 179.767 177.584 -0.138 0.000 1.181 407 A CA 1.951 53.751 52.037 -0.396 0.000 0.623 407 A CB -1.075 17.418 19.000 -0.846 0.000 0.818 407 A HN 0.280 nan 8.150 nan 0.000 0.443 408 V N 0.084 119.941 119.914 -0.095 0.000 2.255 408 V HA -0.283 3.838 4.120 0.002 0.000 0.247 408 V C 2.597 178.709 176.094 0.030 0.000 1.051 408 V CA 2.090 64.382 62.300 -0.012 0.000 1.018 408 V CB -0.797 30.938 31.823 -0.147 0.000 0.641 408 V HN 0.576 nan 8.190 nan 0.000 0.445 409 L N -0.580 120.619 121.223 -0.040 0.000 2.012 409 L HA -0.247 4.094 4.340 0.002 0.000 0.210 409 L C 2.630 179.527 176.870 0.045 0.000 1.073 409 L CA 2.266 57.098 54.840 -0.012 0.000 0.748 409 L CB -0.834 41.210 42.059 -0.025 0.000 0.891 409 L HN 0.484 nan 8.230 nan 0.000 0.431 410 H N -0.380 118.640 119.070 -0.083 0.000 2.352 410 H HA -0.148 4.409 4.556 0.002 0.000 0.299 410 H C 2.332 177.639 175.328 -0.036 0.000 1.097 410 H CA 1.980 57.970 56.048 -0.097 0.000 1.311 410 H CB -0.001 29.636 29.762 -0.209 0.000 1.377 410 H HN 0.163 nan 8.280 nan 0.000 0.504 411 S N -0.524 115.113 115.700 -0.105 0.000 2.368 411 S HA -0.110 4.361 4.470 0.002 0.000 0.224 411 S C 2.004 176.557 174.600 -0.078 0.000 1.029 411 S CA 1.265 59.388 58.200 -0.128 0.000 0.988 411 S CB -0.486 62.726 63.200 0.021 0.000 0.838 411 S HN 0.393 nan 8.310 nan 0.000 0.462 412 F N 1.860 121.741 119.950 -0.115 0.000 2.186 412 F HA -0.107 4.422 4.527 0.002 0.000 0.299 412 F C 2.772 178.514 175.800 -0.098 0.000 1.090 412 F CA 1.014 58.971 58.000 -0.072 0.000 1.307 412 F CB -0.269 38.713 39.000 -0.030 0.000 1.019 412 F HN 0.198 nan 8.300 nan 0.000 0.489 413 Q N -0.346 119.484 119.800 0.051 0.000 2.119 413 Q HA -0.210 4.131 4.340 0.002 0.000 0.201 413 Q C 2.152 178.090 176.000 -0.103 0.000 0.972 413 Q CA 1.303 57.088 55.803 -0.030 0.000 0.847 413 Q CB -0.330 28.386 28.738 -0.037 0.000 0.903 413 Q HN 0.361 nan 8.270 nan 0.000 0.433 414 L N 0.208 121.307 121.223 -0.206 0.000 2.093 414 L HA -0.042 4.299 4.340 0.002 0.000 0.208 414 L C 1.886 178.665 176.870 -0.151 0.000 1.085 414 L CA 1.809 56.514 54.840 -0.224 0.000 0.755 414 L CB -0.419 41.415 42.059 -0.375 0.000 0.904 414 L HN 0.088 nan 8.230 nan 0.000 0.435 415 A N -1.283 121.443 122.820 -0.156 0.000 2.238 415 A HA 0.036 4.357 4.320 0.002 0.000 0.208 415 A C 1.017 178.538 177.584 -0.106 0.000 1.177 415 A CA 0.221 52.172 52.037 -0.144 0.000 0.804 415 A CB -0.466 18.406 19.000 -0.214 0.000 0.823 415 A HN 0.472 nan 8.150 nan 0.000 0.482 416 K N -1.033 119.318 120.400 -0.081 0.000 3.150 416 K HA -0.121 4.200 4.320 0.002 0.000 0.267 416 K C -0.850 175.726 176.600 -0.039 0.000 1.028 416 K CA 0.620 56.875 56.287 -0.054 0.000 0.753 416 K CB -2.068 30.399 32.500 -0.054 0.000 1.288 416 K HN 0.244 nan 8.250 nan 0.000 0.473 417 V N 1.105 121.013 119.914 -0.010 0.000 2.495 417 V HA 0.166 4.287 4.120 0.002 0.000 0.298 417 V C 0.728 176.916 176.094 0.157 0.000 1.031 417 V CA -0.720 61.612 62.300 0.054 0.000 0.871 417 V CB 2.014 33.831 31.823 -0.011 0.000 0.988 417 V HN 0.259 nan 8.190 nan 0.000 0.432 418 T N 6.281 120.878 114.554 0.071 0.000 2.934 418 T HA 0.414 4.765 4.350 0.002 0.000 0.306 418 T C -0.245 174.494 174.700 0.066 0.000 1.042 418 T CA 0.872 62.930 62.100 -0.070 0.000 1.145 418 T CB 0.096 68.771 68.868 -0.322 0.000 0.982 418 T HN 0.574 nan 8.240 nan 0.000 0.544 419 I N 2.178 122.720 120.570 -0.046 0.000 2.882 419 I HA 0.590 4.761 4.170 0.002 0.000 0.298 419 I C -1.655 174.468 176.117 0.009 0.000 1.462 419 I CA -0.931 60.379 61.300 0.017 0.000 1.000 419 I CB 1.886 39.812 38.000 -0.123 0.000 1.340 419 I HN 0.452 nan 8.210 nan 0.000 0.462 420 V N 5.054 125.039 119.914 0.118 0.000 2.588 420 V HA 0.502 4.623 4.120 0.002 0.000 0.304 420 V C -1.120 175.023 176.094 0.081 0.000 1.042 420 V CA -0.253 62.122 62.300 0.125 0.000 0.877 420 V CB 2.154 34.143 31.823 0.276 0.000 0.996 420 V HN 0.872 nan 8.190 nan 0.000 0.425 421 D N 4.016 124.444 120.400 0.046 0.000 2.358 421 D HA 0.181 4.822 4.640 0.002 0.000 0.244 421 D C 1.276 177.584 176.300 0.014 0.000 1.163 421 D CA 0.192 54.208 54.000 0.026 0.000 0.945 421 D CB 0.467 41.254 40.800 -0.022 0.000 1.152 421 D HN 0.733 nan 8.370 nan 0.000 0.451 422 H N -0.227 118.780 119.070 -0.105 0.000 2.491 422 H HA -0.128 4.429 4.556 0.002 0.000 0.290 422 H C 0.955 176.174 175.328 -0.181 0.000 1.050 422 H CA 1.255 57.201 56.048 -0.169 0.000 1.309 422 H CB -0.513 29.093 29.762 -0.260 0.000 1.392 422 H HN 0.516 nan 8.280 nan 0.000 0.554 423 H N 1.160 120.047 119.070 -0.304 0.000 2.333 423 H HA 0.150 4.707 4.556 0.002 0.000 0.302 423 H C 2.535 177.843 175.328 -0.034 0.000 1.075 423 H CA 1.322 57.275 56.048 -0.159 0.000 1.348 423 H CB -0.279 29.353 29.762 -0.216 0.000 1.393 423 H HN 0.501 nan 8.280 nan 0.000 0.509 424 A N 1.397 124.269 122.820 0.087 0.000 1.902 424 A HA -0.104 4.217 4.320 0.002 0.000 0.217 424 A C 2.684 180.339 177.584 0.118 0.000 1.181 424 A CA 1.820 53.913 52.037 0.093 0.000 0.623 424 A CB -0.817 18.229 19.000 0.077 0.000 0.818 424 A HN 0.433 nan 8.150 nan 0.000 0.443 425 A N -0.268 122.621 122.820 0.115 0.000 1.902 425 A HA -0.101 4.220 4.320 0.002 0.000 0.217 425 A C 2.437 180.120 177.584 0.164 0.000 1.181 425 A CA 2.536 54.660 52.037 0.145 0.000 0.623 425 A CB -1.374 17.700 19.000 0.123 0.000 0.818 425 A HN 0.758 nan 8.150 nan 0.000 0.443 426 T N -2.856 111.778 114.554 0.134 0.000 2.904 426 T HA -0.046 4.305 4.350 0.002 0.000 0.267 426 T C 1.674 176.502 174.700 0.215 0.000 1.059 426 T CA 1.279 63.483 62.100 0.174 0.000 1.137 426 T CB -0.588 68.349 68.868 0.115 0.000 0.879 426 T HN 0.043 nan 8.240 nan 0.000 0.467 427 V N 2.797 122.812 119.914 0.168 0.000 2.358 427 V HA -0.157 3.964 4.120 0.002 0.000 0.246 427 V C 3.207 179.391 176.094 0.149 0.000 1.047 427 V CA 2.055 64.443 62.300 0.147 0.000 1.035 427 V CB -0.854 31.039 31.823 0.115 0.000 0.658 427 V HN 0.792 nan 8.190 nan 0.000 0.452 428 S N -0.300 115.499 115.700 0.166 0.000 2.402 428 S HA -0.203 4.268 4.470 0.002 0.000 0.229 428 S C 1.965 176.686 174.600 0.202 0.000 1.021 428 S CA 1.403 59.701 58.200 0.164 0.000 0.974 428 S CB -0.696 62.607 63.200 0.172 0.000 0.800 428 S HN 0.498 nan 8.310 nan 0.000 0.484 429 F N 2.206 122.220 119.950 0.107 0.000 2.186 429 F HA 0.124 4.652 4.527 0.002 0.000 0.299 429 F C 2.242 178.131 175.800 0.147 0.000 1.090 429 F CA 1.097 59.174 58.000 0.129 0.000 1.307 429 F CB -0.336 38.720 39.000 0.093 0.000 1.019 429 F HN 0.106 nan 8.300 nan 0.000 0.489 430 M N 0.275 119.933 119.600 0.097 0.000 2.159 430 M HA -0.186 4.295 4.480 0.002 0.000 0.263 430 M C 1.998 178.267 176.300 -0.052 0.000 1.063 430 M CA 1.512 56.817 55.300 0.007 0.000 1.110 430 M CB -1.138 31.519 32.600 0.095 0.000 1.374 430 M HN 0.145 nan 8.290 nan 0.000 0.411 431 K N -1.217 119.185 120.400 0.003 0.000 2.097 431 K HA -0.196 4.125 4.320 0.002 0.000 0.205 431 K C 1.976 178.555 176.600 -0.035 0.000 1.050 431 K CA 1.367 57.654 56.287 0.000 0.000 0.938 431 K CB -0.465 32.061 32.500 0.043 0.000 0.718 431 K HN 0.331 nan 8.250 nan 0.000 0.442 432 H N 1.459 120.435 119.070 -0.156 0.000 2.353 432 H HA -0.030 4.527 4.556 0.002 0.000 0.300 432 H C 1.856 177.017 175.328 -0.278 0.000 1.090 432 H CA 1.413 57.341 56.048 -0.199 0.000 1.327 432 H CB -0.206 29.404 29.762 -0.252 0.000 1.383 432 H HN 0.026 nan 8.280 nan 0.000 0.508 433 L N -0.280 120.645 121.223 -0.496 0.000 2.042 433 L HA -0.185 4.156 4.340 0.002 0.000 0.210 433 L C 2.312 179.018 176.870 -0.273 0.000 1.076 433 L CA 1.978 56.557 54.840 -0.435 0.000 0.749 433 L CB -0.476 41.391 42.059 -0.320 0.000 0.893 433 L HN 0.403 nan 8.230 nan 0.000 0.432 434 D N -0.328 119.961 120.400 -0.185 0.000 2.117 434 D HA -0.188 4.453 4.640 0.002 0.000 0.197 434 D C 1.945 178.171 176.300 -0.122 0.000 0.987 434 D CA 1.085 55.015 54.000 -0.116 0.000 0.829 434 D CB 0.147 40.907 40.800 -0.068 0.000 0.961 434 D HN 0.170 nan 8.370 nan 0.000 0.460 435 N N 0.471 119.087 118.700 -0.141 0.000 2.120 435 N HA -0.132 4.609 4.740 0.002 0.000 0.188 435 N C 1.565 176.992 175.510 -0.139 0.000 1.024 435 N CA 0.845 53.832 53.050 -0.105 0.000 0.852 435 N CB -0.233 38.220 38.487 -0.058 0.000 1.003 435 N HN 0.339 nan 8.380 nan 0.000 0.424 436 E N 0.547 120.582 120.200 -0.274 0.000 2.152 436 E HA -0.135 4.216 4.350 0.002 0.000 0.192 436 E C 1.844 178.349 176.600 -0.159 0.000 0.983 436 E CA 0.469 56.714 56.400 -0.258 0.000 0.818 436 E CB -0.074 29.366 29.700 -0.433 0.000 0.758 436 E HN 0.326 nan 8.360 nan 0.000 0.467 437 Q N 1.542 121.256 119.800 -0.144 0.000 2.084 437 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 437 Q C 1.767 177.723 176.000 -0.073 0.000 0.978 437 Q CA 1.637 57.384 55.803 -0.093 0.000 0.844 437 Q CB 0.056 28.747 28.738 -0.079 0.000 0.898 437 Q HN 0.117 nan 8.270 nan 0.000 0.426 438 K N -0.828 119.531 120.400 -0.068 0.000 2.062 438 K HA 0.029 4.350 4.320 0.002 0.000 0.205 438 K C 2.015 178.590 176.600 -0.042 0.000 1.051 438 K CA 0.985 57.243 56.287 -0.048 0.000 0.941 438 K CB -0.145 32.332 32.500 -0.039 0.000 0.719 438 K HN 0.233 nan 8.250 nan 0.000 0.440 439 A N 1.325 124.119 122.820 -0.043 0.000 1.872 439 A HA -0.062 4.259 4.320 0.002 0.000 0.214 439 A C 1.786 179.351 177.584 -0.032 0.000 1.187 439 A CA 1.154 53.177 52.037 -0.022 0.000 0.614 439 A CB -0.028 18.974 19.000 0.003 0.000 0.826 439 A HN 0.159 nan 8.150 nan 0.000 0.442 440 R N -2.486 117.981 120.500 -0.055 0.000 2.531 440 R HA 0.279 4.620 4.340 0.002 0.000 0.316 440 R C 0.822 177.085 176.300 -0.062 0.000 0.955 440 R CA 0.517 56.585 56.100 -0.052 0.000 1.120 440 R CB 0.732 30.998 30.300 -0.057 0.000 1.361 440 R HN 0.698 nan 8.270 nan 0.000 0.534 441 G N 0.793 109.550 108.800 -0.073 0.000 2.136 441 G HA2 -0.179 3.782 3.960 0.002 0.000 0.242 441 G HA3 -0.179 3.782 3.960 0.002 0.000 0.242 441 G C 0.226 175.088 174.900 -0.064 0.000 0.989 441 G CA -0.017 45.030 45.100 -0.089 0.000 0.682 441 G HN 0.731 nan 8.290 nan 0.000 0.522 442 G N -2.361 106.414 108.800 -0.042 0.000 2.341 442 G HA2 0.547 4.508 3.960 0.002 0.000 0.293 442 G HA3 0.547 4.508 3.960 0.002 0.000 0.293 442 G C -0.857 174.044 174.900 0.002 0.000 1.298 442 G CA 0.472 45.578 45.100 0.010 0.000 0.868 442 G HN 1.972 nan 8.290 nan 0.000 0.540 443 C N 1.761 121.091 119.300 0.050 0.000 2.947 443 C HA 0.721 5.182 4.460 0.002 0.000 0.401 443 C C -2.610 172.349 174.990 -0.053 0.000 1.019 443 C CA -1.017 57.984 59.018 -0.029 0.000 1.230 443 C CB 1.380 29.046 27.740 -0.122 0.000 1.644 443 C HN 0.733 nan 8.230 nan 0.000 0.523 444 P HA 0.459 nan 4.420 nan 0.000 0.276 444 P C -0.745 176.447 177.300 -0.180 0.000 1.235 444 P CA 0.432 63.153 63.100 -0.632 0.000 0.772 444 P CB 1.279 32.366 31.700 -1.022 0.000 0.871 445 A N 2.469 125.252 122.820 -0.063 0.000 2.547 445 A HA 0.428 4.749 4.320 0.002 0.000 0.297 445 A C -1.218 176.418 177.584 0.086 0.000 1.056 445 A CA -0.553 51.536 52.037 0.087 0.000 0.688 445 A CB 1.340 20.512 19.000 0.286 0.000 1.282 445 A HN 0.449 nan 8.150 nan 0.000 0.400 446 D N 1.812 122.255 120.400 0.071 0.000 2.443 446 D HA 0.157 4.798 4.640 0.002 0.000 0.221 446 D C 0.788 177.224 176.300 0.227 0.000 1.097 446 D CA -0.494 53.581 54.000 0.125 0.000 0.865 446 D CB 0.396 41.212 40.800 0.027 0.000 1.034 446 D HN 0.586 nan 8.370 nan 0.000 0.511 447 W N 4.286 125.629 121.300 0.071 0.000 2.318 447 W HA -0.284 4.378 4.660 0.002 0.000 0.313 447 W C 1.926 178.487 176.519 0.071 0.000 1.221 447 W CA 2.297 59.674 57.345 0.054 0.000 1.266 447 W CB 0.042 29.511 29.460 0.015 0.000 1.150 447 W HN 0.562 nan 8.180 nan 0.000 0.496 448 A N -1.332 121.789 122.820 0.502 0.000 2.019 448 A HA -0.193 4.128 4.320 0.002 0.000 0.219 448 A C 1.476 179.150 177.584 0.149 0.000 1.164 448 A CA 1.590 53.842 52.037 0.358 0.000 0.644 448 A CB -1.215 18.018 19.000 0.390 0.000 0.805 448 A HN 0.540 nan 8.150 nan 0.000 0.449 449 W N -0.855 120.429 121.300 -0.028 0.000 2.630 449 W HA 0.187 4.848 4.660 0.002 0.000 0.271 449 W C 1.876 178.290 176.519 -0.175 0.000 1.244 449 W CA -0.009 57.292 57.345 -0.074 0.000 1.353 449 W CB -0.027 29.413 29.460 -0.034 0.000 1.080 449 W HN 0.136 nan 8.180 nan 0.000 0.594 450 I N -0.137 120.404 120.570 -0.048 0.000 2.353 450 I HA -0.079 4.092 4.170 0.002 0.000 0.248 450 I C 0.639 176.567 176.117 -0.315 0.000 1.119 450 I CA 0.809 61.953 61.300 -0.260 0.000 1.417 450 I CB -1.490 36.290 38.000 -0.367 0.000 1.078 450 I HN -0.418 nan 8.210 nan 0.000 0.421 451 V N 4.011 123.654 119.914 -0.452 0.000 2.521 451 V HA 0.069 4.190 4.120 0.002 0.000 0.286 451 V C -1.892 174.022 176.094 -0.300 0.000 1.034 451 V CA -1.015 61.001 62.300 -0.474 0.000 1.045 451 V CB 0.110 31.403 31.823 -0.884 0.000 0.974 451 V HN 0.126 nan 8.190 nan 0.000 0.480 452 P HA 0.113 nan 4.420 nan 0.000 0.268 452 P C -1.740 175.422 177.300 -0.230 0.000 1.208 452 P CA -1.094 61.873 63.100 -0.222 0.000 0.777 452 P CB 0.050 31.620 31.700 -0.216 0.000 0.875 453 P HA -0.027 nan 4.420 nan 0.000 0.226 453 P C 0.233 177.415 177.300 -0.196 0.000 1.153 453 P CA 1.219 64.193 63.100 -0.209 0.000 0.777 453 P CB 0.044 31.615 31.700 -0.215 0.000 0.794 454 I N -6.650 113.764 120.570 -0.259 0.000 2.934 454 I HA 0.467 4.638 4.170 0.002 0.000 0.306 454 I C -0.087 175.910 176.117 -0.201 0.000 1.110 454 I CA -1.257 59.911 61.300 -0.219 0.000 1.019 454 I CB 1.972 39.826 38.000 -0.244 0.000 1.227 454 I HN -0.397 nan 8.210 nan 0.000 0.434 455 S N 2.189 117.825 115.700 -0.106 0.000 3.521 455 S HA -0.194 4.277 4.470 0.002 0.000 0.362 455 S C 1.342 175.903 174.600 -0.066 0.000 1.044 455 S CA 0.767 58.942 58.200 -0.041 0.000 1.091 455 S CB -1.719 61.534 63.200 0.089 0.000 0.908 455 S HN 1.248 nan 8.310 nan 0.000 0.473 456 G N 2.312 111.044 108.800 -0.115 0.000 2.553 456 G HA2 -0.313 3.648 3.960 0.002 0.000 0.218 456 G HA3 -0.313 3.648 3.960 0.002 0.000 0.218 456 G C 1.450 176.217 174.900 -0.222 0.000 1.195 456 G CA 1.467 46.504 45.100 -0.106 0.000 0.779 456 G HN 1.273 nan 8.290 nan 0.000 0.577 457 S N 0.287 115.602 115.700 -0.643 0.000 2.555 457 S HA 0.178 4.649 4.470 0.002 0.000 0.230 457 S C 2.044 176.578 174.600 -0.111 0.000 0.978 457 S CA 0.501 58.190 58.200 -0.852 0.000 0.934 457 S CB -0.187 62.295 63.200 -1.197 0.000 0.766 457 S HN 0.322 nan 8.310 nan 0.000 0.533 458 L N 1.950 123.161 121.223 -0.020 0.000 2.554 458 L HA 0.147 4.488 4.340 0.002 0.000 0.226 458 L C 1.196 178.197 176.870 0.217 0.000 1.137 458 L CA 0.438 55.354 54.840 0.128 0.000 0.863 458 L CB -0.926 41.239 42.059 0.176 0.000 0.985 458 L HN 0.476 nan 8.230 nan 0.000 0.451 459 T N -4.239 110.424 114.554 0.182 0.000 2.925 459 T HA 0.316 4.667 4.350 0.002 0.000 0.285 459 T C -1.658 173.207 174.700 0.274 0.000 1.021 459 T CA -1.990 60.234 62.100 0.208 0.000 1.042 459 T CB 1.970 70.906 68.868 0.113 0.000 1.037 459 T HN -0.196 nan 8.240 nan 0.000 0.481 460 P HA -0.085 nan 4.420 nan 0.000 0.220 460 P C 1.784 179.280 177.300 0.328 0.000 1.148 460 P CA 1.032 64.325 63.100 0.321 0.000 0.803 460 P CB -0.315 31.521 31.700 0.226 0.000 0.782 461 V N -3.749 116.306 119.914 0.235 0.000 2.626 461 V HA -0.187 3.935 4.120 0.002 0.000 0.252 461 V C 2.383 178.560 176.094 0.138 0.000 1.067 461 V CA 1.166 63.576 62.300 0.183 0.000 1.081 461 V CB -2.254 29.616 31.823 0.078 0.000 0.686 461 V HN -0.113 nan 8.190 nan 0.000 0.468 462 F N 1.807 121.717 119.950 -0.067 0.000 2.161 462 F HA -0.161 4.367 4.527 0.002 0.000 0.300 462 F C 2.433 178.315 175.800 0.138 0.000 1.089 462 F CA 2.190 60.140 58.000 -0.083 0.000 1.282 462 F CB -0.242 38.579 39.000 -0.298 0.000 1.010 462 F HN 0.281 nan 8.300 nan 0.000 0.485 463 H N -0.909 118.481 119.070 0.533 0.000 2.533 463 H HA 0.110 4.667 4.556 0.002 0.000 0.271 463 H C 0.212 175.785 175.328 0.408 0.000 1.000 463 H CA 0.222 56.542 56.048 0.454 0.000 1.149 463 H CB -0.198 29.816 29.762 0.420 0.000 1.375 463 H HN 0.266 nan 8.280 nan 0.000 0.582 464 Q N 1.929 121.998 119.800 0.449 0.000 2.347 464 Q HA 0.170 4.511 4.340 0.002 0.000 0.262 464 Q C -0.633 175.597 176.000 0.384 0.000 0.980 464 Q CA -0.461 55.564 55.803 0.370 0.000 0.867 464 Q CB 0.864 29.786 28.738 0.305 0.000 1.242 464 Q HN 0.225 nan 8.270 nan 0.000 0.453 465 E N 3.470 123.845 120.200 0.292 0.000 2.398 465 E HA 0.251 4.602 4.350 0.002 0.000 0.263 465 E C -0.467 176.261 176.600 0.213 0.000 1.046 465 E CA 0.292 56.816 56.400 0.207 0.000 0.908 465 E CB 0.844 30.643 29.700 0.165 0.000 0.963 465 E HN 0.596 nan 8.360 nan 0.000 0.431 466 M N 1.429 121.155 119.600 0.209 0.000 2.572 466 M HA 0.395 4.876 4.480 0.002 0.000 0.299 466 M C -1.181 175.219 176.300 0.168 0.000 1.205 466 M CA -1.035 54.397 55.300 0.219 0.000 0.876 466 M CB 2.403 35.192 32.600 0.315 0.000 1.728 466 M HN 0.163 nan 8.290 nan 0.000 0.458 467 V N 1.908 121.930 119.914 0.180 0.000 2.417 467 V HA 0.450 4.571 4.120 0.002 0.000 0.291 467 V C -0.687 175.526 176.094 0.198 0.000 1.024 467 V CA -0.745 61.689 62.300 0.223 0.000 0.861 467 V CB 1.663 33.673 31.823 0.311 0.000 0.985 467 V HN 0.782 nan 8.190 nan 0.000 0.436 468 N N 4.054 122.861 118.700 0.179 0.000 2.408 468 N HA 0.657 5.398 4.740 0.002 0.000 0.280 468 N C -1.207 174.399 175.510 0.160 0.000 1.002 468 N CA -0.372 52.706 53.050 0.047 0.000 0.907 468 N CB 1.295 39.812 38.487 0.049 0.000 1.161 468 N HN 0.671 nan 8.380 nan 0.000 0.488 469 Y N 0.253 120.568 120.300 0.024 0.000 2.677 469 Y HA 0.556 5.107 4.550 0.002 0.000 0.334 469 Y C -1.127 174.772 175.900 -0.002 0.000 1.196 469 Y CA -1.238 56.870 58.100 0.014 0.000 1.059 469 Y CB 0.793 39.267 38.460 0.023 0.000 1.315 469 Y HN 0.194 nan 8.280 nan 0.000 0.455 470 I N 3.439 124.102 120.570 0.155 0.000 2.321 470 I HA 0.402 4.573 4.170 0.002 0.000 0.291 470 I C -0.667 175.516 176.117 0.110 0.000 0.998 470 I CA -0.400 60.935 61.300 0.058 0.000 1.227 470 I CB 0.974 38.991 38.000 0.029 0.000 1.368 470 I HN 0.430 nan 8.210 nan 0.000 0.466 471 L N 4.845 126.101 121.223 0.055 0.000 2.322 471 L HA 0.588 4.929 4.340 0.002 0.000 0.269 471 L C 0.005 176.878 176.870 0.004 0.000 1.012 471 L CA -0.566 54.312 54.840 0.065 0.000 0.815 471 L CB 2.070 44.165 42.059 0.061 0.000 1.295 471 L HN 0.510 nan 8.230 nan 0.000 0.438 472 S N 0.994 116.705 115.700 0.018 0.000 2.513 472 S HA 0.625 5.096 4.470 0.002 0.000 0.299 472 S C -2.600 172.015 174.600 0.025 0.000 1.087 472 S CA -1.441 56.755 58.200 -0.006 0.000 1.012 472 S CB 1.890 65.098 63.200 0.014 0.000 1.044 472 S HN 0.227 nan 8.310 nan 0.000 0.485 473 P HA 0.361 nan 4.420 nan 0.000 0.267 473 P C -1.314 175.871 177.300 -0.192 0.000 1.201 473 P CA 0.060 63.075 63.100 -0.142 0.000 0.775 473 P CB 0.510 32.090 31.700 -0.199 0.000 0.854 474 A N 1.898 124.568 122.820 -0.250 0.000 2.587 474 A HA 0.710 5.031 4.320 0.002 0.000 0.293 474 A C -1.563 175.818 177.584 -0.338 0.000 1.087 474 A CA -0.505 51.386 52.037 -0.242 0.000 0.692 474 A CB 0.891 19.816 19.000 -0.126 0.000 1.291 474 A HN 0.353 nan 8.150 nan 0.000 0.407 475 F N 0.951 120.819 119.950 -0.137 0.000 2.421 475 F HA 0.701 5.229 4.527 0.002 0.000 0.337 475 F C 0.977 176.663 175.800 -0.190 0.000 1.105 475 F CA 0.002 57.921 58.000 -0.135 0.000 1.049 475 F CB 1.888 40.781 39.000 -0.179 0.000 1.139 475 F HN 0.772 nan 8.300 nan 0.000 0.479 476 R N 1.230 121.746 120.500 0.026 0.000 2.799 476 R HA 0.560 4.901 4.340 0.002 0.000 0.270 476 R C -1.948 174.298 176.300 -0.090 0.000 1.010 476 R CA -1.026 54.990 56.100 -0.140 0.000 0.916 476 R CB 1.056 31.310 30.300 -0.078 0.000 1.228 476 R HN 0.364 nan 8.270 nan 0.000 0.469 477 Y N 0.861 121.175 120.300 0.022 0.000 2.314 477 Y HA 0.208 4.759 4.550 0.002 0.000 0.334 477 Y C 0.491 176.386 175.900 -0.008 0.000 1.266 477 Y CA -0.162 57.943 58.100 0.008 0.000 1.391 477 Y CB 0.857 39.309 38.460 -0.014 0.000 1.306 477 Y HN 0.648 nan 8.280 nan 0.000 0.558 478 Q N 0.674 120.567 119.800 0.154 0.000 2.501 478 Q HA 0.663 5.004 4.340 0.002 0.000 0.288 478 Q C -3.039 172.933 176.000 -0.047 0.000 1.051 478 Q CA -2.401 53.425 55.803 0.038 0.000 0.788 478 Q CB 1.569 30.321 28.738 0.023 0.000 1.469 478 Q HN 0.307 nan 8.270 nan 0.000 0.416 479 P HA 0.115 nan 4.420 nan 0.000 0.269 479 P C -1.033 176.069 177.300 -0.330 0.000 1.209 479 P CA -0.064 62.917 63.100 -0.198 0.000 0.776 479 P CB 0.385 31.982 31.700 -0.172 0.000 0.876 480 D N 3.340 123.423 120.400 -0.528 0.000 2.424 480 D HA 0.003 4.644 4.640 0.002 0.000 0.244 480 D C -1.049 174.677 176.300 -0.956 0.000 1.134 480 D CA -0.976 52.457 54.000 -0.945 0.000 0.881 480 D CB 0.464 40.340 40.800 -1.541 0.000 1.191 480 D HN 0.299 nan 8.370 nan 0.000 0.445 481 P HA -0.084 nan 4.420 nan 0.000 0.231 481 P C 0.025 176.928 177.300 -0.662 0.000 1.158 481 P CA 0.784 63.449 63.100 -0.725 0.000 0.763 481 P CB 0.069 31.278 31.700 -0.818 0.000 0.805 482 W N 0.000 120.885 121.300 -0.692 0.000 2.388 482 W HA 0.000 4.661 4.660 0.002 0.000 0.303 482 W CA 0.000 57.093 57.345 -0.420 0.000 1.226 482 W CB 0.000 29.212 29.460 -0.414 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535