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 3jwz_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLVLP XXXXXXXXXX DATA SEQUENCE XPPAEQLLSQ 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 YMSTEIGTRN 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 0.000 176.372 176.600 -0.380 0.000 0.988 69 K CA 0.000 56.127 56.287 -0.267 0.000 0.838 69 K CB 0.000 32.261 32.500 -0.399 0.000 1.064 70 F N 3.996 123.957 119.950 0.019 0.000 2.443 70 F HA 0.432 4.960 4.527 0.002 0.000 0.335 70 F C -2.056 173.822 175.800 0.130 0.000 1.104 70 F CA -2.269 55.759 58.000 0.046 0.000 1.013 70 F CB 0.865 39.888 39.000 0.038 0.000 1.136 70 F HN -0.074 nan 8.300 nan 0.000 0.470 71 P HA 0.107 nan 4.420 nan 0.000 0.271 71 P C -0.590 176.823 177.300 0.189 0.000 1.226 71 P CA -0.449 62.769 63.100 0.196 0.000 0.765 71 P CB 0.838 32.615 31.700 0.128 0.000 0.835 72 R N 2.597 123.159 120.500 0.104 0.000 2.449 72 R HA 0.287 4.628 4.340 0.002 0.000 0.296 72 R C -0.859 175.349 176.300 -0.154 0.000 1.047 72 R CA -0.158 55.799 56.100 -0.237 0.000 1.018 72 R CB 0.217 30.423 30.300 -0.156 0.000 0.962 72 R HN 0.268 nan 8.270 nan 0.000 0.428 73 V N 5.639 125.418 119.914 -0.225 0.000 2.376 73 V HA 0.272 4.393 4.120 0.002 0.000 0.287 73 V C -0.352 175.673 176.094 -0.115 0.000 1.015 73 V CA -0.703 61.547 62.300 -0.085 0.000 0.834 73 V CB 1.342 33.152 31.823 -0.021 0.000 1.001 73 V HN 0.721 nan 8.190 nan 0.000 0.428 74 K N 4.138 124.496 120.400 -0.070 0.000 2.182 74 K HA 0.391 4.712 4.320 0.002 0.000 0.262 74 K C -0.174 176.382 176.600 -0.073 0.000 0.957 74 K CA -0.588 55.593 56.287 -0.176 0.000 0.842 74 K CB 1.121 33.389 32.500 -0.386 0.000 1.099 74 K HN 0.688 nan 8.250 nan 0.000 0.438 75 N N 4.197 122.844 118.700 -0.089 0.000 2.414 75 N HA 0.050 4.791 4.740 0.002 0.000 0.256 75 N C -0.252 175.237 175.510 -0.036 0.000 1.029 75 N CA -0.198 52.880 53.050 0.047 0.000 0.948 75 N CB 0.476 39.007 38.487 0.073 0.000 1.102 75 N HN 0.687 nan 8.380 nan 0.000 0.496 76 W N 2.152 123.532 121.300 0.135 0.000 2.905 76 W HA 0.117 4.778 4.660 0.002 0.000 0.251 76 W C 2.092 178.662 176.519 0.084 0.000 1.305 76 W CA -0.110 57.306 57.345 0.118 0.000 1.465 76 W CB 0.252 29.807 29.460 0.159 0.000 1.122 76 W HN 0.673 nan 8.180 nan 0.000 0.659 77 E N 0.344 120.679 120.200 0.226 0.000 2.112 77 E HA -0.113 4.238 4.350 0.002 0.000 0.190 77 E C 1.626 178.246 176.600 0.033 0.000 0.979 77 E CA 1.055 57.488 56.400 0.056 0.000 0.814 77 E CB -0.120 29.569 29.700 -0.019 0.000 0.762 77 E HN 0.272 nan 8.360 nan 0.000 0.460 78 L N -1.341 119.898 121.223 0.027 0.000 2.609 78 L HA 0.363 4.704 4.340 0.002 0.000 0.230 78 L C 1.505 178.347 176.870 -0.047 0.000 1.087 78 L CA 0.369 55.206 54.840 -0.005 0.000 0.874 78 L CB 0.774 42.835 42.059 0.004 0.000 1.114 78 L HN 0.351 nan 8.230 nan 0.000 0.488 79 G N 0.717 109.457 108.800 -0.101 0.000 2.162 79 G HA2 -0.307 3.654 3.960 0.002 0.000 0.260 79 G HA3 -0.307 3.654 3.960 0.002 0.000 0.260 79 G C 0.380 175.176 174.900 -0.175 0.000 0.976 79 G CA 0.425 45.417 45.100 -0.180 0.000 0.655 79 G HN 0.452 nan 8.290 nan 0.000 0.533 80 S N -0.681 114.941 115.700 -0.130 0.000 2.601 80 S HA 0.771 5.242 4.470 0.002 0.000 0.271 80 S C -0.072 174.437 174.600 -0.150 0.000 1.305 80 S CA -0.490 57.644 58.200 -0.110 0.000 1.022 80 S CB 2.291 65.453 63.200 -0.063 0.000 0.940 80 S HN 0.626 nan 8.310 nan 0.000 0.525 81 I N 1.753 122.236 120.570 -0.145 0.000 2.499 81 I HA 0.423 4.594 4.170 0.002 0.000 0.288 81 I C 0.086 176.087 176.117 -0.193 0.000 1.048 81 I CA -0.241 60.935 61.300 -0.206 0.000 1.062 81 I CB 2.553 40.412 38.000 -0.235 0.000 1.238 81 I HN 1.000 nan 8.210 nan 0.000 0.426 82 T N 1.443 115.861 114.554 -0.226 0.000 2.910 82 T HA 0.640 4.991 4.350 0.002 0.000 0.287 82 T C -1.002 173.489 174.700 -0.349 0.000 1.050 82 T CA -0.792 61.202 62.100 -0.177 0.000 1.011 82 T CB 1.476 70.305 68.868 -0.066 0.000 1.195 82 T HN 0.231 nan 8.240 nan 0.000 0.540 83 Y N -0.089 120.203 120.300 -0.013 0.000 2.376 83 Y HA 0.445 4.996 4.550 0.002 0.000 0.340 83 Y C -0.048 175.839 175.900 -0.022 0.000 0.965 83 Y CA -0.964 57.135 58.100 -0.002 0.000 1.078 83 Y CB 1.731 40.182 38.460 -0.016 0.000 1.193 83 Y HN 0.681 nan 8.280 nan 0.000 0.452 84 D N 2.080 122.568 120.400 0.146 0.000 2.380 84 D HA 0.082 4.723 4.640 0.002 0.000 0.230 84 D C 0.712 177.030 176.300 0.029 0.000 1.154 84 D CA 0.047 54.097 54.000 0.083 0.000 0.859 84 D CB 1.175 42.044 40.800 0.114 0.000 1.045 84 D HN 0.781 nan 8.370 nan 0.000 0.495 85 T N 1.035 115.510 114.554 -0.132 0.000 3.044 85 T HA -0.046 4.305 4.350 0.002 0.000 0.250 85 T C 1.805 176.415 174.700 -0.150 0.000 1.081 85 T CA -0.223 61.663 62.100 -0.356 0.000 1.040 85 T CB 0.120 68.628 68.868 -0.600 0.000 0.962 85 T HN 0.246 nan 8.240 nan 0.000 0.506 86 L N 2.450 123.626 121.223 -0.078 0.000 2.093 86 L HA 0.056 4.397 4.340 0.002 0.000 0.208 86 L C 2.670 179.464 176.870 -0.127 0.000 1.085 86 L CA 1.276 56.097 54.840 -0.032 0.000 0.755 86 L CB -0.996 41.109 42.059 0.076 0.000 0.904 86 L HN 0.657 nan 8.230 nan 0.000 0.435 87 C N -1.239 117.818 119.300 -0.405 0.000 2.409 87 C HA -0.021 4.440 4.460 0.002 0.000 0.284 87 C C 2.767 177.562 174.990 -0.325 0.000 1.354 87 C CA 0.223 58.682 59.018 -0.931 0.000 1.787 87 C CB -2.284 24.799 27.740 -1.095 0.000 1.900 87 C HN 0.579 nan 8.230 nan 0.000 0.520 88 A N 0.006 122.787 122.820 -0.066 0.000 2.125 88 A HA -0.085 4.237 4.320 0.002 0.000 0.219 88 A C 2.161 179.758 177.584 0.022 0.000 1.156 88 A CA 1.402 53.466 52.037 0.046 0.000 0.671 88 A CB -0.409 18.726 19.000 0.226 0.000 0.794 88 A HN 0.705 nan 8.150 nan 0.000 0.459 89 Q N 0.055 119.861 119.800 0.010 0.000 2.365 89 Q HA 0.123 4.464 4.340 0.002 0.000 0.203 89 Q C 0.451 176.487 176.000 0.060 0.000 0.929 89 Q CA 0.135 55.963 55.803 0.042 0.000 0.948 89 Q CB -0.312 28.458 28.738 0.055 0.000 1.043 89 Q HN 0.461 nan 8.270 nan 0.000 0.505 90 S N 1.144 116.872 115.700 0.047 0.000 2.510 90 S HA 0.069 4.541 4.470 0.002 0.000 0.279 90 S C 0.860 175.495 174.600 0.058 0.000 1.284 90 S CA -0.091 58.160 58.200 0.085 0.000 1.059 90 S CB 0.459 63.725 63.200 0.109 0.000 0.901 90 S HN 0.118 nan 8.310 nan 0.000 0.491 91 Q N 2.254 122.092 119.800 0.062 0.000 2.246 91 Q HA 0.268 4.609 4.340 0.002 0.000 0.222 91 Q C -0.250 175.776 176.000 0.043 0.000 0.851 91 Q CA 0.175 56.007 55.803 0.047 0.000 0.945 91 Q CB 0.547 29.314 28.738 0.048 0.000 1.122 91 Q HN 0.578 nan 8.270 nan 0.000 0.508 92 Q N 1.298 121.129 119.800 0.052 0.000 2.330 92 Q HA 0.241 4.582 4.340 0.002 0.000 0.269 92 Q C -1.208 174.823 176.000 0.051 0.000 1.022 92 Q CA -0.288 55.542 55.803 0.045 0.000 0.796 92 Q CB 1.698 30.460 28.738 0.041 0.000 1.271 92 Q HN 0.065 nan 8.270 nan 0.000 0.450 93 D N 1.560 121.984 120.400 0.040 0.000 2.350 93 D HA 0.339 4.980 4.640 0.002 0.000 0.249 93 D C 0.412 176.738 176.300 0.044 0.000 1.119 93 D CA 0.223 54.248 54.000 0.041 0.000 0.886 93 D CB 1.244 42.061 40.800 0.029 0.000 1.195 93 D HN 0.643 nan 8.370 nan 0.000 0.437 94 G N 1.291 110.123 108.800 0.052 0.000 2.509 94 G HA2 0.328 4.289 3.960 0.002 0.000 0.269 94 G HA3 0.328 4.289 3.960 0.002 0.000 0.269 94 G C -1.381 173.542 174.900 0.040 0.000 1.416 94 G CA -0.553 44.576 45.100 0.050 0.000 1.052 94 G HN 0.350 nan 8.290 nan 0.000 0.542 95 P HA 0.175 nan 4.420 nan 0.000 0.239 95 P C 0.300 177.618 177.300 0.029 0.000 1.188 95 P CA -0.036 63.083 63.100 0.032 0.000 0.794 95 P CB 0.137 31.857 31.700 0.033 0.000 0.937 96 C N 0.929 120.249 119.300 0.034 0.000 2.534 96 C HA 0.578 5.039 4.460 0.002 0.000 0.385 96 C C 1.091 176.095 174.990 0.023 0.000 1.264 96 C CA 0.068 59.104 59.018 0.030 0.000 2.342 96 C CB 0.693 28.454 27.740 0.036 0.000 2.564 96 C HN 0.389 nan 8.230 nan 0.000 0.603 97 T N -1.112 113.452 114.554 0.017 0.000 2.864 97 T HA 0.460 4.811 4.350 0.002 0.000 0.289 97 T C -2.341 172.364 174.700 0.009 0.000 1.082 97 T CA -1.189 60.918 62.100 0.012 0.000 1.009 97 T CB 1.271 70.144 68.868 0.009 0.000 1.234 97 T HN 0.286 nan 8.240 nan 0.000 0.526 98 P HA 0.002 nan 4.420 nan 0.000 0.219 98 P C 1.508 178.810 177.300 0.002 0.000 1.146 98 P CA 0.717 63.819 63.100 0.003 0.000 0.808 98 P CB 0.078 31.778 31.700 -0.001 0.000 0.779 99 R N 0.038 120.539 120.500 0.002 0.000 2.090 99 R HA -0.062 4.279 4.340 0.002 0.000 0.228 99 R C 0.530 176.831 176.300 0.002 0.000 1.110 99 R CA 0.944 57.045 56.100 0.001 0.000 0.973 99 R CB 0.133 30.434 30.300 0.001 0.000 0.869 99 R HN 0.066 nan 8.270 nan 0.000 0.440 100 R N 0.053 120.555 120.500 0.004 0.000 2.561 100 R HA 0.144 4.485 4.340 0.002 0.000 0.266 100 R C -1.761 174.545 176.300 0.010 0.000 1.091 100 R CA -0.732 55.371 56.100 0.005 0.000 0.927 100 R CB -0.032 30.271 30.300 0.005 0.000 1.240 100 R HN 0.099 nan 8.270 nan 0.000 0.449 101 C N 3.820 123.126 119.300 0.009 0.000 2.514 101 C HA 0.495 4.956 4.460 0.002 0.000 0.392 101 C C 0.451 175.453 174.990 0.021 0.000 1.294 101 C CA -0.438 58.589 59.018 0.015 0.000 1.957 101 C CB -0.583 27.162 27.740 0.008 0.000 2.541 101 C HN 0.686 nan 8.230 nan 0.000 0.569 102 L N 5.944 127.185 121.223 0.030 0.000 3.168 102 L HA 0.345 4.686 4.340 0.002 0.000 0.277 102 L C 2.021 178.922 176.870 0.051 0.000 1.245 102 L CA 0.689 55.550 54.840 0.035 0.000 1.035 102 L CB -0.157 41.920 42.059 0.030 0.000 1.399 102 L HN 1.025 nan 8.230 nan 0.000 0.580 103 G N -0.763 108.072 108.800 0.058 0.000 2.625 103 G HA2 -0.193 3.768 3.960 0.002 0.000 0.214 103 G HA3 -0.193 3.768 3.960 0.002 0.000 0.214 103 G C 1.367 176.337 174.900 0.116 0.000 1.132 103 G CA 1.047 46.196 45.100 0.081 0.000 0.782 103 G HN 0.493 nan 8.290 nan 0.000 0.538 104 S N -0.432 115.332 115.700 0.107 0.000 2.556 104 S HA 0.344 4.815 4.470 0.002 0.000 0.216 104 S C 0.809 175.493 174.600 0.140 0.000 0.970 104 S CA -0.603 57.681 58.200 0.140 0.000 0.912 104 S CB -0.076 63.188 63.200 0.106 0.000 0.790 104 S HN 0.126 nan 8.310 nan 0.000 0.504 105 L N 1.847 123.134 121.223 0.106 0.000 2.397 105 L HA 0.283 4.624 4.340 0.002 0.000 0.271 105 L C 1.437 178.377 176.870 0.116 0.000 1.148 105 L CA -0.569 54.324 54.840 0.088 0.000 0.825 105 L CB 1.032 43.121 42.059 0.050 0.000 1.117 105 L HN 0.023 nan 8.230 nan 0.000 0.456 106 V N 3.660 123.643 119.914 0.115 0.000 2.407 106 V HA -0.062 4.060 4.120 0.002 0.000 0.245 106 V C 0.799 176.878 176.094 -0.026 0.000 1.041 106 V CA 1.178 63.559 62.300 0.135 0.000 1.040 106 V CB -0.173 31.740 31.823 0.151 0.000 0.671 106 V HN 0.490 nan 8.190 nan 0.000 0.455 107 L N -0.348 120.836 121.223 -0.065 0.000 2.341 107 L HA 0.510 4.851 4.340 0.002 0.000 0.267 107 L C -2.131 174.720 176.870 -0.032 0.000 1.009 107 L CA -1.776 52.992 54.840 -0.120 0.000 0.819 107 L CB 1.146 43.096 42.059 -0.181 0.000 1.323 107 L HN 0.096 nan 8.230 nan 0.000 0.425 121 P HA 0.487 nan 4.420 nan 0.000 0.272 121 P C 0.408 177.715 177.300 0.011 0.000 1.240 121 P CA -0.351 62.753 63.100 0.007 0.000 0.791 121 P CB 0.289 31.993 31.700 0.006 0.000 0.978 122 A N 1.123 123.949 122.820 0.011 0.000 1.865 122 A HA -0.211 4.110 4.320 0.002 0.000 0.217 122 A C 1.911 179.500 177.584 0.008 0.000 1.191 122 A CA 1.475 53.519 52.037 0.012 0.000 0.623 122 A CB -0.858 18.147 19.000 0.009 0.000 0.826 122 A HN 0.652 nan 8.150 nan 0.000 0.444 123 E N -0.822 119.382 120.200 0.006 0.000 2.106 123 E HA -0.214 4.138 4.350 0.002 0.000 0.192 123 E C 2.182 178.786 176.600 0.008 0.000 0.984 123 E CA 1.527 57.929 56.400 0.003 0.000 0.806 123 E CB -0.260 29.441 29.700 0.002 0.000 0.750 123 E HN 0.762 nan 8.360 nan 0.000 0.458 124 Q N 1.225 121.032 119.800 0.012 0.000 2.016 124 Q HA -0.132 4.209 4.340 0.002 0.000 0.200 124 Q C 2.205 178.220 176.000 0.025 0.000 0.978 124 Q CA 1.064 56.877 55.803 0.017 0.000 0.833 124 Q CB -0.506 28.241 28.738 0.014 0.000 0.895 124 Q HN 0.248 nan 8.270 nan 0.000 0.427 125 L N -0.127 121.113 121.223 0.029 0.000 2.042 125 L HA -0.119 4.222 4.340 0.002 0.000 0.210 125 L C 2.087 178.982 176.870 0.042 0.000 1.076 125 L CA 1.752 56.622 54.840 0.051 0.000 0.749 125 L CB -0.963 41.135 42.059 0.065 0.000 0.893 125 L HN 0.452 nan 8.230 nan 0.000 0.432 126 L N -0.465 120.763 121.223 0.008 0.000 2.046 126 L HA -0.181 4.160 4.340 0.002 0.000 0.208 126 L C 2.820 179.681 176.870 -0.015 0.000 1.077 126 L CA 2.128 56.949 54.840 -0.032 0.000 0.747 126 L CB -0.927 41.112 42.059 -0.032 0.000 0.896 126 L HN 0.668 nan 8.230 nan 0.000 0.432 127 S N -1.773 113.933 115.700 0.010 0.000 2.406 127 S HA -0.207 4.264 4.470 0.002 0.000 0.228 127 S C 1.866 176.497 174.600 0.052 0.000 1.020 127 S CA 1.029 59.243 58.200 0.024 0.000 0.965 127 S CB -0.441 62.772 63.200 0.023 0.000 0.798 127 S HN 0.644 nan 8.310 nan 0.000 0.488 128 Q N 0.850 120.688 119.800 0.063 0.000 2.119 128 Q HA 0.100 4.441 4.340 0.002 0.000 0.201 128 Q C 2.630 178.722 176.000 0.154 0.000 0.972 128 Q CA 1.316 57.179 55.803 0.101 0.000 0.847 128 Q CB -0.498 28.292 28.738 0.087 0.000 0.903 128 Q HN 0.778 nan 8.270 nan 0.000 0.433 129 A N 1.427 124.315 122.820 0.112 0.000 1.877 129 A HA -0.216 4.106 4.320 0.002 0.000 0.216 129 A C 2.008 179.665 177.584 0.121 0.000 1.186 129 A CA 1.354 53.449 52.037 0.097 0.000 0.620 129 A CB -0.410 18.422 19.000 -0.280 0.000 0.822 129 A HN 0.207 nan 8.150 nan 0.000 0.443 130 R N -0.514 120.017 120.500 0.052 0.000 2.082 130 R HA -0.199 4.142 4.340 0.002 0.000 0.234 130 R C 2.105 178.483 176.300 0.130 0.000 1.136 130 R CA 1.756 57.896 56.100 0.066 0.000 0.935 130 R CB -0.659 29.656 30.300 0.024 0.000 0.842 130 R HN 0.680 nan 8.270 nan 0.000 0.430 131 D N 0.080 120.562 120.400 0.137 0.000 2.133 131 D HA -0.248 4.393 4.640 0.002 0.000 0.192 131 D C 1.616 178.043 176.300 0.211 0.000 1.001 131 D CA 1.485 55.578 54.000 0.155 0.000 0.844 131 D CB -0.135 40.755 40.800 0.150 0.000 0.944 131 D HN 0.194 nan 8.370 nan 0.000 0.447 132 F N 0.422 120.461 119.950 0.149 0.000 2.146 132 F HA -0.028 4.500 4.527 0.002 0.000 0.298 132 F C 1.987 177.935 175.800 0.247 0.000 1.096 132 F CA 0.887 59.011 58.000 0.207 0.000 1.275 132 F CB -0.112 39.015 39.000 0.212 0.000 1.008 132 F HN -0.008 nan 8.300 nan 0.000 0.480 133 I N 0.846 121.475 120.570 0.100 0.000 2.226 133 I HA -0.288 3.883 4.170 0.002 0.000 0.245 133 I C 1.995 178.187 176.117 0.125 0.000 1.100 133 I CA 1.071 62.437 61.300 0.110 0.000 1.374 133 I CB -1.685 36.466 38.000 0.251 0.000 1.057 133 I HN 0.207 nan 8.210 nan 0.000 0.413 134 N N 1.261 120.051 118.700 0.150 0.000 2.036 134 N HA -0.233 4.508 4.740 0.002 0.000 0.195 134 N C 1.815 177.280 175.510 -0.075 0.000 1.037 134 N CA 1.369 54.469 53.050 0.082 0.000 0.855 134 N CB -0.513 38.046 38.487 0.120 0.000 1.033 134 N HN 0.499 nan 8.380 nan 0.000 0.423 135 Q N -0.718 119.047 119.800 -0.058 0.000 2.112 135 Q HA -0.211 4.130 4.340 0.002 0.000 0.206 135 Q C 1.880 177.654 176.000 -0.377 0.000 0.987 135 Q CA 1.542 57.309 55.803 -0.060 0.000 0.858 135 Q CB -0.282 28.553 28.738 0.161 0.000 0.905 135 Q HN 0.530 nan 8.270 nan 0.000 0.420 136 Y N -0.304 119.554 120.300 -0.737 0.000 2.184 136 Y HA -0.234 4.317 4.550 0.002 0.000 0.290 136 Y C 1.708 177.107 175.900 -0.836 0.000 1.129 136 Y CA 1.376 58.770 58.100 -1.177 0.000 1.144 136 Y CB -0.392 37.471 38.460 -0.995 0.000 0.995 136 Y HN 0.038 nan 8.280 nan 0.000 0.513 137 Y N -0.679 119.210 120.300 -0.686 0.000 2.293 137 Y HA -0.182 4.369 4.550 0.002 0.000 0.291 137 Y C 3.037 178.587 175.900 -0.584 0.000 1.137 137 Y CA 1.699 59.381 58.100 -0.697 0.000 1.202 137 Y CB -0.657 37.345 38.460 -0.763 0.000 0.990 137 Y HN 0.196 nan 8.280 nan 0.000 0.537 138 S N -0.662 114.812 115.700 -0.377 0.000 2.368 138 S HA -0.205 4.266 4.470 0.002 0.000 0.224 138 S C 2.391 176.817 174.600 -0.289 0.000 1.029 138 S CA 1.441 59.484 58.200 -0.261 0.000 0.988 138 S CB -0.627 62.474 63.200 -0.166 0.000 0.838 138 S HN 0.597 nan 8.310 nan 0.000 0.462 139 S N 1.739 117.173 115.700 -0.444 0.000 2.399 139 S HA -0.067 4.404 4.470 0.002 0.000 0.231 139 S C 1.632 176.007 174.600 -0.375 0.000 1.022 139 S CA 1.135 59.112 58.200 -0.371 0.000 0.983 139 S CB -0.850 62.012 63.200 -0.564 0.000 0.803 139 S HN 0.781 nan 8.310 nan 0.000 0.480 140 I N -2.905 117.334 120.570 -0.552 0.000 3.904 140 I HA 0.408 4.580 4.170 0.002 0.000 0.333 140 I C 0.082 176.037 176.117 -0.270 0.000 1.361 140 I CA -0.486 60.555 61.300 -0.432 0.000 1.116 140 I CB -0.133 37.498 38.000 -0.615 0.000 1.028 140 I HN -0.055 nan 8.210 nan 0.000 0.398 141 K N 1.288 121.552 120.400 -0.227 0.000 3.209 141 K HA -0.164 4.157 4.320 0.002 0.000 0.289 141 K C 0.140 176.680 176.600 -0.100 0.000 1.191 141 K CA 0.549 56.754 56.287 -0.136 0.000 0.851 141 K CB -1.453 30.989 32.500 -0.097 0.000 1.242 141 K HN 0.520 nan 8.250 nan 0.000 0.480 142 R N 0.414 120.850 120.500 -0.106 0.000 2.552 142 R HA 0.121 4.462 4.340 0.002 0.000 0.314 142 R C 0.195 176.499 176.300 0.008 0.000 1.041 142 R CA -0.186 55.913 56.100 -0.003 0.000 1.076 142 R CB 0.637 30.991 30.300 0.091 0.000 1.290 142 R HN 0.073 nan 8.270 nan 0.000 0.563 143 S N -0.005 115.648 115.700 -0.077 0.000 2.593 143 S HA 0.172 4.643 4.470 0.002 0.000 0.300 143 S C 1.371 176.005 174.600 0.056 0.000 1.267 143 S CA 1.465 59.610 58.200 -0.093 0.000 1.065 143 S CB 0.224 63.379 63.200 -0.076 0.000 0.807 143 S HN 0.758 nan 8.310 nan 0.000 0.499 144 G N 3.089 112.053 108.800 0.274 0.000 2.234 144 G HA2 -0.316 3.645 3.960 0.002 0.000 0.260 144 G HA3 -0.316 3.645 3.960 0.002 0.000 0.260 144 G C 0.331 175.265 174.900 0.058 0.000 0.987 144 G CA 0.506 45.697 45.100 0.151 0.000 0.625 144 G HN 1.470 nan 8.290 nan 0.000 0.532 145 S N -0.117 115.618 115.700 0.057 0.000 2.587 145 S HA 0.446 4.917 4.470 0.002 0.000 0.260 145 S C 1.341 175.928 174.600 -0.023 0.000 1.353 145 S CA 0.673 58.883 58.200 0.018 0.000 0.995 145 S CB 1.204 64.428 63.200 0.041 0.000 0.912 145 S HN 0.233 nan 8.310 nan 0.000 0.568 146 Q N 0.968 120.756 119.800 -0.020 0.000 2.030 146 Q HA -0.139 4.202 4.340 0.002 0.000 0.204 146 Q C 2.680 178.645 176.000 -0.058 0.000 0.986 146 Q CA 2.219 57.999 55.803 -0.038 0.000 0.843 146 Q CB -1.427 27.302 28.738 -0.015 0.000 0.904 146 Q HN 0.962 nan 8.270 nan 0.000 0.420 147 A N 0.183 122.994 122.820 -0.016 0.000 1.997 147 A HA -0.265 4.056 4.320 0.002 0.000 0.221 147 A C 1.995 179.424 177.584 -0.258 0.000 1.172 147 A CA 2.035 54.076 52.037 0.007 0.000 0.645 147 A CB -0.965 18.152 19.000 0.195 0.000 0.813 147 A HN 0.630 nan 8.150 nan 0.000 0.454 148 H N -0.889 117.789 119.070 -0.654 0.000 2.299 148 H HA -0.094 4.463 4.556 0.002 0.000 0.302 148 H C 1.992 177.027 175.328 -0.489 0.000 1.078 148 H CA 1.169 56.576 56.048 -1.069 0.000 1.323 148 H CB 0.110 29.412 29.762 -0.766 0.000 1.381 148 H HN 0.461 nan 8.280 nan 0.000 0.498 149 E N 0.972 120.959 120.200 -0.354 0.000 2.058 149 E HA -0.180 4.171 4.350 0.002 0.000 0.194 149 E C 2.115 178.597 176.600 -0.197 0.000 0.997 149 E CA 1.037 57.255 56.400 -0.304 0.000 0.801 149 E CB -0.288 29.295 29.700 -0.196 0.000 0.746 149 E HN 0.670 nan 8.360 nan 0.000 0.450 150 E N 0.403 120.523 120.200 -0.132 0.000 2.085 150 E HA -0.220 4.131 4.350 0.002 0.000 0.194 150 E C 2.212 178.785 176.600 -0.046 0.000 0.994 150 E CA 1.094 57.453 56.400 -0.067 0.000 0.801 150 E CB -0.095 29.589 29.700 -0.027 0.000 0.743 150 E HN -0.049 nan 8.360 nan 0.000 0.453 151 R N 1.203 121.671 120.500 -0.054 0.000 2.075 151 R HA -0.084 4.257 4.340 0.002 0.000 0.232 151 R C 2.147 178.447 176.300 0.000 0.000 1.126 151 R CA 1.089 57.208 56.100 0.031 0.000 0.963 151 R CB -0.567 29.820 30.300 0.146 0.000 0.858 151 R HN 0.137 nan 8.270 nan 0.000 0.435 152 L N 0.296 121.471 121.223 -0.081 0.000 2.042 152 L HA -0.241 4.100 4.340 0.002 0.000 0.210 152 L C 2.575 179.395 176.870 -0.084 0.000 1.076 152 L CA 1.797 56.578 54.840 -0.098 0.000 0.749 152 L CB -0.451 41.495 42.059 -0.187 0.000 0.893 152 L HN 0.358 nan 8.230 nan 0.000 0.432 153 Q N -0.427 119.327 119.800 -0.077 0.000 2.084 153 Q HA -0.224 4.117 4.340 0.002 0.000 0.202 153 Q C 2.127 178.111 176.000 -0.027 0.000 0.978 153 Q CA 1.453 57.224 55.803 -0.053 0.000 0.844 153 Q CB -0.076 28.633 28.738 -0.048 0.000 0.898 153 Q HN 0.533 nan 8.270 nan 0.000 0.426 154 E N -0.059 120.138 120.200 -0.006 0.000 2.058 154 E HA -0.187 4.164 4.350 0.002 0.000 0.194 154 E C 2.108 178.723 176.600 0.024 0.000 0.997 154 E CA 1.462 57.879 56.400 0.029 0.000 0.801 154 E CB -0.020 29.718 29.700 0.064 0.000 0.746 154 E HN 0.140 nan 8.360 nan 0.000 0.450 155 V N 2.082 121.981 119.914 -0.025 0.000 2.295 155 V HA -0.257 3.864 4.120 0.002 0.000 0.246 155 V C 2.207 178.224 176.094 -0.129 0.000 1.049 155 V CA 1.853 64.065 62.300 -0.146 0.000 1.024 155 V CB -0.531 31.097 31.823 -0.326 0.000 0.648 155 V HN 0.258 nan 8.190 nan 0.000 0.447 156 E N 0.722 120.868 120.200 -0.091 0.000 2.058 156 E HA -0.242 4.110 4.350 0.002 0.000 0.194 156 E C 2.380 178.964 176.600 -0.026 0.000 0.997 156 E CA 1.559 57.922 56.400 -0.062 0.000 0.801 156 E CB -0.485 29.184 29.700 -0.052 0.000 0.746 156 E HN 0.587 nan 8.360 nan 0.000 0.450 157 A N 1.575 124.389 122.820 -0.010 0.000 1.908 157 A HA -0.253 4.068 4.320 0.002 0.000 0.218 157 A C 2.099 179.704 177.584 0.034 0.000 1.181 157 A CA 1.814 53.859 52.037 0.012 0.000 0.627 157 A CB -0.494 18.517 19.000 0.018 0.000 0.818 157 A HN 0.261 nan 8.150 nan 0.000 0.445 158 E N -0.582 119.651 120.200 0.054 0.000 2.072 158 E HA -0.082 4.269 4.350 0.002 0.000 0.190 158 E C 1.956 178.613 176.600 0.095 0.000 0.982 158 E CA 1.071 57.532 56.400 0.102 0.000 0.803 158 E CB -0.049 29.758 29.700 0.180 0.000 0.755 158 E HN 0.336 nan 8.360 nan 0.000 0.453 159 V N 1.206 121.159 119.914 0.065 0.000 2.295 159 V HA -0.282 3.839 4.120 0.002 0.000 0.246 159 V C 2.391 178.507 176.094 0.037 0.000 1.049 159 V CA 1.847 64.180 62.300 0.055 0.000 1.024 159 V CB -0.760 31.070 31.823 0.012 0.000 0.648 159 V HN 0.392 nan 8.190 nan 0.000 0.447 160 A N -0.372 122.461 122.820 0.021 0.000 1.908 160 A HA -0.229 4.093 4.320 0.002 0.000 0.218 160 A C 2.471 180.070 177.584 0.024 0.000 1.181 160 A CA 2.546 54.592 52.037 0.016 0.000 0.627 160 A CB -0.666 18.339 19.000 0.008 0.000 0.818 160 A HN 0.529 nan 8.150 nan 0.000 0.445 161 S N -1.247 114.473 115.700 0.033 0.000 2.377 161 S HA -0.059 4.412 4.470 0.002 0.000 0.223 161 S C 1.958 176.584 174.600 0.043 0.000 1.030 161 S CA 1.690 59.912 58.200 0.036 0.000 0.970 161 S CB -0.192 63.032 63.200 0.040 0.000 0.830 161 S HN 0.892 nan 8.310 nan 0.000 0.473 162 T N -2.696 111.892 114.554 0.055 0.000 3.003 162 T HA 0.466 4.817 4.350 0.002 0.000 0.261 162 T C 1.424 176.155 174.700 0.052 0.000 1.003 162 T CA 0.852 62.989 62.100 0.061 0.000 0.917 162 T CB 0.526 69.449 68.868 0.090 0.000 1.084 162 T HN 0.508 nan 8.240 nan 0.000 0.522 163 G N 0.297 109.125 108.800 0.048 0.000 2.184 163 G HA2 -0.222 3.740 3.960 0.002 0.000 0.264 163 G HA3 -0.222 3.740 3.960 0.002 0.000 0.264 163 G C 0.215 175.143 174.900 0.046 0.000 0.975 163 G CA 0.644 45.768 45.100 0.039 0.000 0.642 163 G HN 1.022 nan 8.290 nan 0.000 0.536 164 T N -1.592 113.001 114.554 0.066 0.000 2.671 164 T HA 0.690 5.041 4.350 0.002 0.000 0.300 164 T C -1.207 173.583 174.700 0.150 0.000 1.238 164 T CA 0.421 62.558 62.100 0.062 0.000 1.020 164 T CB 1.450 70.273 68.868 -0.076 0.000 1.503 164 T HN 1.520 nan 8.240 nan 0.000 0.497 165 Y N -0.759 119.433 120.300 -0.180 0.000 2.840 165 Y HA 0.851 5.402 4.550 0.002 0.000 0.324 165 Y C -1.567 174.091 175.900 -0.403 0.000 1.378 165 Y CA -1.177 56.852 58.100 -0.118 0.000 1.077 165 Y CB 0.659 39.120 38.460 0.002 0.000 1.361 165 Y HN 0.786 nan 8.280 nan 0.000 0.459 166 H N 0.129 119.178 119.070 -0.036 0.000 2.768 166 H HA 0.662 5.220 4.556 0.002 0.000 0.371 166 H C -1.146 174.191 175.328 0.014 0.000 1.151 166 H CA -0.848 55.130 56.048 -0.116 0.000 1.165 166 H CB 2.002 31.761 29.762 -0.005 0.000 1.722 166 H HN 0.717 nan 8.280 nan 0.000 0.543 167 L N 2.471 123.747 121.223 0.089 0.000 2.371 167 L HA 0.396 4.737 4.340 0.002 0.000 0.272 167 L C 0.322 177.261 176.870 0.114 0.000 1.124 167 L CA -0.900 54.022 54.840 0.136 0.000 0.816 167 L CB 0.437 42.549 42.059 0.089 0.000 1.129 167 L HN 0.390 nan 8.230 nan 0.000 0.448 168 R N 1.688 122.240 120.500 0.087 0.000 2.490 168 R HA 0.048 4.390 4.340 0.002 0.000 0.278 168 R C 0.901 177.191 176.300 -0.015 0.000 1.069 168 R CA -0.258 55.861 56.100 0.032 0.000 1.080 168 R CB 0.592 30.900 30.300 0.013 0.000 1.030 168 R HN 0.671 nan 8.270 nan 0.000 0.491 169 E N 1.569 121.759 120.200 -0.017 0.000 2.065 169 E HA -0.288 4.063 4.350 0.002 0.000 0.201 169 E C 1.363 177.939 176.600 -0.041 0.000 1.016 169 E CA 2.543 58.921 56.400 -0.036 0.000 0.818 169 E CB 0.164 29.847 29.700 -0.027 0.000 0.749 169 E HN 0.690 nan 8.360 nan 0.000 0.453 170 S N 0.045 115.720 115.700 -0.041 0.000 2.382 170 S HA -0.218 4.253 4.470 0.002 0.000 0.228 170 S C 1.793 176.349 174.600 -0.074 0.000 1.027 170 S CA 1.414 59.604 58.200 -0.017 0.000 0.991 170 S CB -0.387 62.829 63.200 0.028 0.000 0.823 170 S HN 0.354 nan 8.310 nan 0.000 0.469 171 E N 1.086 121.105 120.200 -0.302 0.000 2.051 171 E HA -0.085 4.266 4.350 0.002 0.000 0.192 171 E C 2.063 178.761 176.600 0.164 0.000 0.991 171 E CA 1.162 57.386 56.400 -0.293 0.000 0.799 171 E CB -0.399 29.166 29.700 -0.226 0.000 0.748 171 E HN 0.410 nan 8.360 nan 0.000 0.449 172 L N 0.975 122.221 121.223 0.038 0.000 1.990 172 L HA -0.228 4.114 4.340 0.002 0.000 0.213 172 L C 2.265 179.124 176.870 -0.019 0.000 1.072 172 L CA 1.570 56.378 54.840 -0.053 0.000 0.755 172 L CB -0.512 41.451 42.059 -0.161 0.000 0.889 172 L HN -0.018 nan 8.230 nan 0.000 0.432 173 V N -0.490 119.433 119.914 0.015 0.000 2.282 173 V HA -0.356 3.765 4.120 0.002 0.000 0.249 173 V C 2.316 178.501 176.094 0.151 0.000 1.057 173 V CA 2.322 64.648 62.300 0.044 0.000 1.032 173 V CB -1.027 30.820 31.823 0.040 0.000 0.645 173 V HN 0.588 nan 8.190 nan 0.000 0.447 174 F N 1.935 121.962 119.950 0.129 0.000 2.102 174 F HA -0.055 4.473 4.527 0.002 0.000 0.298 174 F C 2.215 178.159 175.800 0.240 0.000 1.105 174 F CA 1.784 59.916 58.000 0.220 0.000 1.239 174 F CB -0.987 38.217 39.000 0.341 0.000 0.991 174 F HN 0.126 nan 8.300 nan 0.000 0.474 175 G N -0.092 108.854 108.800 0.243 0.000 2.476 175 G HA2 -0.292 3.669 3.960 0.002 0.000 0.218 175 G HA3 -0.292 3.669 3.960 0.002 0.000 0.218 175 G C 1.829 176.639 174.900 -0.151 0.000 1.164 175 G CA 1.113 46.250 45.100 0.062 0.000 0.768 175 G HN 0.664 nan 8.290 nan 0.000 0.560 176 A N 0.810 123.561 122.820 -0.116 0.000 1.877 176 A HA -0.029 4.292 4.320 0.002 0.000 0.216 176 A C 2.312 179.902 177.584 0.009 0.000 1.186 176 A CA 2.068 54.039 52.037 -0.110 0.000 0.620 176 A CB -0.421 18.537 19.000 -0.070 0.000 0.822 176 A HN 0.388 nan 8.150 nan 0.000 0.443 177 K N -1.124 119.316 120.400 0.067 0.000 2.103 177 K HA -0.215 4.106 4.320 0.002 0.000 0.207 177 K C 2.331 179.014 176.600 0.138 0.000 1.048 177 K CA 1.725 58.149 56.287 0.229 0.000 0.930 177 K CB -0.113 32.547 32.500 0.266 0.000 0.716 177 K HN 0.458 nan 8.250 nan 0.000 0.444 178 Q N 0.296 119.999 119.800 -0.161 0.000 2.172 178 Q HA 0.011 4.352 4.340 0.002 0.000 0.200 178 Q C 1.813 177.679 176.000 -0.222 0.000 0.964 178 Q CA 1.347 56.953 55.803 -0.329 0.000 0.855 178 Q CB -0.062 28.337 28.738 -0.564 0.000 0.918 178 Q HN 0.327 nan 8.270 nan 0.000 0.444 179 A N -0.497 122.197 122.820 -0.210 0.000 1.902 179 A HA -0.188 4.133 4.320 0.002 0.000 0.217 179 A C 1.805 179.417 177.584 0.046 0.000 1.181 179 A CA 1.473 53.325 52.037 -0.308 0.000 0.623 179 A CB -1.158 17.315 19.000 -0.878 0.000 0.818 179 A HN 0.685 nan 8.150 nan 0.000 0.443 180 W N 0.962 122.278 121.300 0.028 0.000 2.354 180 W HA -0.146 4.515 4.660 0.002 0.000 0.315 180 W C 2.376 178.873 176.519 -0.036 0.000 1.206 180 W CA 1.595 58.989 57.345 0.082 0.000 1.290 180 W CB -0.842 28.656 29.460 0.063 0.000 1.152 180 W HN 0.376 nan 8.180 nan 0.000 0.489 181 R N 0.341 120.772 120.500 -0.115 0.000 2.119 181 R HA -0.235 4.106 4.340 0.002 0.000 0.246 181 R C 1.629 177.773 176.300 -0.259 0.000 1.146 181 R CA 2.076 57.889 56.100 -0.478 0.000 0.962 181 R CB -0.696 29.004 30.300 -1.000 0.000 0.863 181 R HN 0.120 nan 8.270 nan 0.000 0.442 182 N N 0.170 118.770 118.700 -0.166 0.000 2.467 182 N HA 0.022 4.763 4.740 0.002 0.000 0.184 182 N C -0.438 175.036 175.510 -0.059 0.000 1.106 182 N CA 0.715 53.693 53.050 -0.121 0.000 0.892 182 N CB 0.399 38.814 38.487 -0.119 0.000 0.969 182 N HN 0.213 nan 8.380 nan 0.000 0.454 183 A N 1.909 124.745 122.820 0.027 0.000 2.444 183 A HA 0.241 4.562 4.320 0.002 0.000 0.287 183 A C -1.301 176.283 177.584 -0.001 0.000 1.195 183 A CA -0.915 51.150 52.037 0.047 0.000 0.858 183 A CB 0.359 19.447 19.000 0.146 0.000 1.117 183 A HN 0.013 nan 8.150 nan 0.000 0.521 184 P HA -0.066 nan 4.420 nan 0.000 0.221 184 P C 1.061 178.328 177.300 -0.055 0.000 1.150 184 P CA 0.969 64.030 63.100 -0.064 0.000 0.800 184 P CB 0.181 31.810 31.700 -0.118 0.000 0.787 185 R N -1.872 118.562 120.500 -0.110 0.000 2.310 185 R HA 0.129 4.470 4.340 0.002 0.000 0.202 185 R C 0.203 176.513 176.300 0.017 0.000 0.933 185 R CA -0.082 55.962 56.100 -0.094 0.000 1.054 185 R CB -0.519 29.531 30.300 -0.418 0.000 0.985 185 R HN 0.171 nan 8.270 nan 0.000 0.489 186 C N 0.481 119.781 119.300 -0.000 0.000 2.265 186 C HA 0.219 4.681 4.460 0.002 0.000 0.332 186 C C 1.905 176.840 174.990 -0.093 0.000 1.248 186 C CA -0.689 58.349 59.018 0.034 0.000 1.727 186 C CB 0.456 28.297 27.740 0.168 0.000 2.348 186 C HN 0.277 nan 8.230 nan 0.000 0.519 187 V N 5.941 125.754 119.914 -0.170 0.000 3.041 187 V HA 0.135 4.256 4.120 0.002 0.000 0.260 187 V C 1.938 178.019 176.094 -0.023 0.000 1.105 187 V CA 2.271 64.363 62.300 -0.345 0.000 1.125 187 V CB -0.182 31.480 31.823 -0.269 0.000 0.730 187 V HN 1.075 nan 8.190 nan 0.000 0.479 188 G N -0.764 108.081 108.800 0.075 0.000 3.262 188 G HA2 -0.015 3.946 3.960 0.002 0.000 0.228 188 G HA3 -0.015 3.946 3.960 0.002 0.000 0.228 188 G C 1.322 176.274 174.900 0.086 0.000 1.197 188 G CA -0.286 44.890 45.100 0.127 0.000 0.819 188 G HN 0.441 nan 8.290 nan 0.000 0.531 189 R N -0.335 120.136 120.500 -0.049 0.000 2.285 189 R HA 0.113 4.454 4.340 0.002 0.000 0.213 189 R C 2.063 177.930 176.300 -0.722 0.000 1.068 189 R CA 0.141 55.926 56.100 -0.524 0.000 1.004 189 R CB -0.178 29.820 30.300 -0.504 0.000 0.873 189 R HN 0.454 nan 8.270 nan 0.000 0.467 190 I N 1.025 121.347 120.570 -0.415 0.000 2.423 190 I HA -0.275 3.896 4.170 0.002 0.000 0.254 190 I C 1.536 177.558 176.117 -0.159 0.000 1.151 190 I CA 1.371 62.596 61.300 -0.124 0.000 1.421 190 I CB 0.160 38.199 38.000 0.065 0.000 1.079 190 I HN 0.161 nan 8.210 nan 0.000 0.431 191 Q N 0.442 120.094 119.800 -0.247 0.000 2.444 191 Q HA -0.117 4.225 4.340 0.002 0.000 0.206 191 Q C 1.651 177.249 176.000 -0.671 0.000 0.948 191 Q CA 0.585 56.238 55.803 -0.249 0.000 0.946 191 Q CB -0.260 28.508 28.738 0.050 0.000 1.027 191 Q HN 0.808 nan 8.270 nan 0.000 0.513 192 W N -0.010 120.611 121.300 -1.132 0.000 2.313 192 W HA -0.138 4.523 4.660 0.002 0.000 0.293 192 W C 1.198 177.426 176.519 -0.485 0.000 1.216 192 W CA 1.212 57.725 57.345 -1.387 0.000 1.223 192 W CB -1.281 27.561 29.460 -1.030 0.000 1.138 192 W HN 0.089 nan 8.180 nan 0.000 0.535 193 G N 1.176 109.278 108.800 -1.164 0.000 2.744 193 G HA2 -0.127 3.834 3.960 0.002 0.000 0.211 193 G HA3 -0.127 3.834 3.960 0.002 0.000 0.211 193 G C 0.907 175.605 174.900 -0.337 0.000 1.143 193 G CA -0.042 44.507 45.100 -0.918 0.000 0.788 193 G HN 0.001 nan 8.290 nan 0.000 0.534 194 K N 0.480 120.777 120.400 -0.172 0.000 2.360 194 K HA 0.403 4.724 4.320 0.002 0.000 0.235 194 K C -1.543 175.173 176.600 0.192 0.000 1.077 194 K CA -0.491 55.809 56.287 0.021 0.000 1.035 194 K CB 0.867 33.406 32.500 0.064 0.000 1.623 194 K HN 0.165 nan 8.250 nan 0.000 0.462 195 L N 2.313 123.623 121.223 0.144 0.000 2.476 195 L HA 0.278 4.619 4.340 0.002 0.000 0.269 195 L C -0.930 175.937 176.870 -0.006 0.000 0.965 195 L CA -0.525 54.409 54.840 0.156 0.000 0.845 195 L CB 1.944 44.167 42.059 0.272 0.000 1.259 195 L HN 0.236 nan 8.230 nan 0.000 0.403 196 Q N 3.067 122.816 119.800 -0.084 0.000 2.295 196 Q HA 0.520 4.861 4.340 0.002 0.000 0.259 196 Q C -1.505 174.167 176.000 -0.547 0.000 0.976 196 Q CA 0.030 55.609 55.803 -0.374 0.000 0.923 196 Q CB 1.210 29.633 28.738 -0.526 0.000 1.185 196 Q HN 0.514 nan 8.270 nan 0.000 0.410 197 V N 6.413 125.981 119.914 -0.576 0.000 2.334 197 V HA 0.391 4.512 4.120 0.002 0.000 0.281 197 V C -0.859 174.888 176.094 -0.580 0.000 1.016 197 V CA -0.602 61.431 62.300 -0.446 0.000 0.832 197 V CB 0.349 32.036 31.823 -0.226 0.000 0.999 197 V HN 0.632 nan 8.190 nan 0.000 0.439 198 F N 2.609 122.445 119.950 -0.190 0.000 2.391 198 F HA 0.368 4.896 4.527 0.002 0.000 0.359 198 F C 0.620 176.277 175.800 -0.239 0.000 1.122 198 F CA -0.853 57.037 58.000 -0.184 0.000 1.120 198 F CB 0.784 39.692 39.000 -0.154 0.000 1.142 198 F HN 0.409 nan 8.300 nan 0.000 0.483 199 D N 3.233 123.600 120.400 -0.055 0.000 2.338 199 D HA 0.323 4.964 4.640 0.002 0.000 0.255 199 D C 0.146 176.302 176.300 -0.239 0.000 1.237 199 D CA 0.123 54.030 54.000 -0.154 0.000 0.883 199 D CB 1.098 41.843 40.800 -0.091 0.000 1.087 199 D HN 0.625 nan 8.370 nan 0.000 0.485 200 A N 4.646 127.157 122.820 -0.514 0.000 2.713 200 A HA 0.176 4.497 4.320 0.002 0.000 0.296 200 A C 1.493 178.775 177.584 -0.504 0.000 1.255 200 A CA -0.418 51.049 52.037 -0.949 0.000 0.955 200 A CB 0.033 17.985 19.000 -1.747 0.000 1.149 200 A HN 0.560 nan 8.150 nan 0.000 0.538 201 R N 0.901 121.247 120.500 -0.256 0.000 2.307 201 R HA -0.021 4.320 4.340 0.002 0.000 0.199 201 R C -0.104 176.146 176.300 -0.082 0.000 1.000 201 R CA 0.876 56.898 56.100 -0.130 0.000 1.023 201 R CB 0.113 30.396 30.300 -0.029 0.000 0.908 201 R HN 0.625 nan 8.270 nan 0.000 0.473 202 D N 0.296 120.666 120.400 -0.050 0.000 2.767 202 D HA 0.008 4.650 4.640 0.002 0.000 0.241 202 D C -0.900 175.457 176.300 0.095 0.000 1.187 202 D CA -0.335 53.685 54.000 0.033 0.000 0.999 202 D CB -0.013 40.828 40.800 0.069 0.000 1.042 202 D HN -0.057 nan 8.370 nan 0.000 0.510 203 C N 1.721 121.031 119.300 0.017 0.000 2.340 203 C HA 0.548 5.009 4.460 0.002 0.000 0.323 203 C C 1.076 176.137 174.990 0.119 0.000 1.260 203 C CA -0.251 58.823 59.018 0.094 0.000 1.464 203 C CB 0.603 28.361 27.740 0.031 0.000 2.156 203 C HN 0.564 nan 8.230 nan 0.000 0.476 204 S N 2.432 118.275 115.700 0.238 0.000 2.629 204 S HA 0.362 4.833 4.470 0.002 0.000 0.236 204 S C 0.030 174.812 174.600 0.303 0.000 1.010 204 S CA 0.136 58.524 58.200 0.313 0.000 0.981 204 S CB -0.176 63.142 63.200 0.198 0.000 0.919 204 S HN 1.285 nan 8.310 nan 0.000 0.514 205 S N -0.572 115.312 115.700 0.306 0.000 2.565 205 S HA 0.778 5.249 4.470 0.002 0.000 0.269 205 S C 0.728 175.439 174.600 0.184 0.000 1.153 205 S CA -0.333 57.988 58.200 0.203 0.000 0.835 205 S CB 0.936 64.223 63.200 0.146 0.000 1.122 205 S HN 0.471 nan 8.310 nan 0.000 0.462 206 A N 1.167 124.063 122.820 0.127 0.000 1.933 206 A HA -0.071 4.250 4.320 0.002 0.000 0.218 206 A C 2.134 179.704 177.584 -0.024 0.000 1.175 206 A CA 1.567 53.655 52.037 0.084 0.000 0.628 206 A CB -0.948 18.159 19.000 0.177 0.000 0.814 206 A HN 0.766 nan 8.150 nan 0.000 0.444 207 Q N -0.057 119.803 119.800 0.100 0.000 2.045 207 Q HA -0.229 4.112 4.340 0.002 0.000 0.206 207 Q C 1.949 177.961 176.000 0.021 0.000 0.991 207 Q CA 2.196 58.027 55.803 0.046 0.000 0.851 207 Q CB -0.376 28.461 28.738 0.164 0.000 0.911 207 Q HN 0.838 nan 8.270 nan 0.000 0.418 208 E N -0.238 120.020 120.200 0.097 0.000 2.077 208 E HA -0.154 4.197 4.350 0.002 0.000 0.193 208 E C 2.163 178.925 176.600 0.270 0.000 0.989 208 E CA 0.970 57.467 56.400 0.161 0.000 0.800 208 E CB -0.161 29.680 29.700 0.236 0.000 0.746 208 E HN 0.340 nan 8.360 nan 0.000 0.452 209 M N 0.024 119.727 119.600 0.171 0.000 2.106 209 M HA -0.208 4.273 4.480 0.002 0.000 0.259 209 M C 2.214 178.587 176.300 0.121 0.000 1.068 209 M CA 1.422 56.754 55.300 0.054 0.000 1.100 209 M CB -0.367 32.028 32.600 -0.341 0.000 1.351 209 M HN 0.130 nan 8.290 nan 0.000 0.404 210 F N 1.242 121.018 119.950 -0.290 0.000 2.075 210 F HA -0.193 4.335 4.527 0.002 0.000 0.297 210 F C 2.394 178.096 175.800 -0.164 0.000 1.113 210 F CA 1.994 59.762 58.000 -0.387 0.000 1.218 210 F CB -0.923 37.521 39.000 -0.928 0.000 0.984 210 F HN 0.053 nan 8.300 nan 0.000 0.472 211 T N -0.184 114.225 114.554 -0.242 0.000 2.624 211 T HA -0.302 4.049 4.350 0.002 0.000 0.268 211 T C 1.769 176.305 174.700 -0.273 0.000 1.041 211 T CA 2.208 64.113 62.100 -0.325 0.000 1.159 211 T CB -0.928 67.789 68.868 -0.252 0.000 0.863 211 T HN 0.306 nan 8.240 nan 0.000 0.434 212 Y N 0.716 120.966 120.300 -0.083 0.000 2.207 212 Y HA -0.032 4.519 4.550 0.002 0.000 0.287 212 Y C 2.240 178.100 175.900 -0.067 0.000 1.156 212 Y CA 0.590 58.657 58.100 -0.055 0.000 1.182 212 Y CB -0.484 38.050 38.460 0.123 0.000 0.979 212 Y HN 0.223 nan 8.280 nan 0.000 0.521 213 I N -1.934 118.720 120.570 0.140 0.000 2.353 213 I HA -0.312 3.859 4.170 0.002 0.000 0.248 213 I C 2.203 178.266 176.117 -0.089 0.000 1.119 213 I CA 0.705 62.038 61.300 0.055 0.000 1.417 213 I CB -0.292 37.752 38.000 0.074 0.000 1.078 213 I HN 0.269 nan 8.210 nan 0.000 0.421 214 C N 0.407 119.544 119.300 -0.272 0.000 2.446 214 C HA -0.140 4.321 4.460 0.002 0.000 0.277 214 C C 2.640 177.518 174.990 -0.187 0.000 1.275 214 C CA 1.460 60.292 59.018 -0.309 0.000 1.727 214 C CB -1.377 26.034 27.740 -0.548 0.000 2.010 214 C HN 0.593 nan 8.230 nan 0.000 0.486 215 N N 0.101 118.673 118.700 -0.214 0.000 2.120 215 N HA -0.200 4.541 4.740 0.002 0.000 0.188 215 N C 1.598 176.984 175.510 -0.206 0.000 1.024 215 N CA 2.092 55.005 53.050 -0.228 0.000 0.852 215 N CB -0.531 37.756 38.487 -0.334 0.000 1.003 215 N HN 0.725 nan 8.380 nan 0.000 0.424 216 H N -0.304 118.575 119.070 -0.318 0.000 2.265 216 H HA -0.092 4.465 4.556 0.002 0.000 0.295 216 H C 1.991 177.322 175.328 0.004 0.000 1.084 216 H CA 2.439 58.372 56.048 -0.190 0.000 1.261 216 H CB -0.200 29.512 29.762 -0.084 0.000 1.360 216 H HN 0.262 nan 8.280 nan 0.000 0.487 217 I N 1.000 121.705 120.570 0.224 0.000 2.163 217 I HA -0.319 3.852 4.170 0.002 0.000 0.243 217 I C 2.735 178.912 176.117 0.102 0.000 1.085 217 I CA 1.591 62.987 61.300 0.160 0.000 1.347 217 I CB -0.458 37.569 38.000 0.045 0.000 1.044 217 I HN 0.379 nan 8.210 nan 0.000 0.408 218 K N 1.269 121.694 120.400 0.042 0.000 2.044 218 K HA -0.294 4.027 4.320 0.002 0.000 0.210 218 K C 2.295 178.932 176.600 0.062 0.000 1.049 218 K CA 2.092 58.395 56.287 0.026 0.000 0.927 218 K CB -0.854 31.639 32.500 -0.012 0.000 0.713 218 K HN 0.362 nan 8.250 nan 0.000 0.443 219 Y N 0.982 121.270 120.300 -0.019 0.000 2.163 219 Y HA -0.115 4.436 4.550 0.002 0.000 0.288 219 Y C 2.313 178.253 175.900 0.066 0.000 1.136 219 Y CA 2.325 60.446 58.100 0.036 0.000 1.147 219 Y CB -0.469 38.048 38.460 0.095 0.000 0.987 219 Y HN 0.209 nan 8.280 nan 0.000 0.509 220 A N -0.967 121.972 122.820 0.200 0.000 2.014 220 A HA -0.096 4.225 4.320 0.002 0.000 0.218 220 A C 2.127 179.757 177.584 0.077 0.000 1.163 220 A CA 1.948 54.079 52.037 0.158 0.000 0.652 220 A CB -1.091 18.052 19.000 0.238 0.000 0.808 220 A HN 0.522 nan 8.150 nan 0.000 0.449 221 T N -0.463 114.130 114.554 0.065 0.000 2.770 221 T HA -0.056 4.295 4.350 0.002 0.000 0.258 221 T C 0.969 175.667 174.700 -0.004 0.000 1.039 221 T CA 0.810 62.943 62.100 0.054 0.000 1.143 221 T CB -0.449 68.453 68.868 0.057 0.000 0.866 221 T HN 0.734 nan 8.240 nan 0.000 0.428 222 N N 1.008 119.677 118.700 -0.052 0.000 2.714 222 N HA -0.270 4.472 4.740 0.002 0.000 0.253 222 N C -0.495 174.981 175.510 -0.056 0.000 1.024 222 N CA 0.184 53.179 53.050 -0.092 0.000 0.726 222 N CB -0.547 37.838 38.487 -0.170 0.000 0.908 222 N HN 0.399 nan 8.380 nan 0.000 0.542 223 R N -1.949 118.530 120.500 -0.035 0.000 3.847 223 R HA -0.260 4.081 4.340 0.002 0.000 0.304 223 R C 1.237 177.518 176.300 -0.032 0.000 1.203 223 R CA 1.280 57.362 56.100 -0.030 0.000 0.835 223 R CB -1.983 28.297 30.300 -0.034 0.000 1.253 223 R HN 0.886 nan 8.270 nan 0.000 0.516 224 G N -0.299 108.489 108.800 -0.021 0.000 2.238 224 G HA2 -0.323 3.638 3.960 0.002 0.000 0.217 224 G HA3 -0.323 3.638 3.960 0.002 0.000 0.217 224 G C -0.084 174.803 174.900 -0.022 0.000 0.996 224 G CA 0.057 45.146 45.100 -0.018 0.000 0.632 224 G HN 0.463 nan 8.290 nan 0.000 0.503 225 N N 1.249 119.923 118.700 -0.042 0.000 2.868 225 N HA 0.430 5.171 4.740 0.002 0.000 0.252 225 N C 0.106 175.588 175.510 -0.046 0.000 1.130 225 N CA -0.689 52.320 53.050 -0.068 0.000 1.026 225 N CB -0.045 38.396 38.487 -0.077 0.000 1.335 225 N HN 0.106 nan 8.380 nan 0.000 0.516 226 L N 2.453 123.676 121.223 -0.001 0.000 2.485 226 L HA 0.172 4.513 4.340 0.002 0.000 0.275 226 L C 0.676 177.669 176.870 0.205 0.000 1.207 226 L CA 0.797 55.715 54.840 0.131 0.000 0.855 226 L CB 0.423 42.654 42.059 0.287 0.000 1.114 226 L HN 0.393 nan 8.230 nan 0.000 0.485 227 R N 1.167 121.795 120.500 0.213 0.000 2.561 227 R HA 0.439 4.780 4.340 0.002 0.000 0.297 227 R C -0.661 175.813 176.300 0.291 0.000 0.969 227 R CA -0.663 55.584 56.100 0.246 0.000 0.879 227 R CB 1.754 32.063 30.300 0.015 0.000 1.178 227 R HN 0.593 nan 8.270 nan 0.000 0.445 228 S N 1.526 117.398 115.700 0.287 0.000 2.533 228 S HA 0.447 4.918 4.470 0.002 0.000 0.282 228 S C -0.306 174.357 174.600 0.106 0.000 1.304 228 S CA -0.288 57.976 58.200 0.105 0.000 1.063 228 S CB 1.215 64.417 63.200 0.004 0.000 0.881 228 S HN 0.677 nan 8.310 nan 0.000 0.493 229 A N 3.046 125.891 122.820 0.042 0.000 2.572 229 A HA 0.820 5.141 4.320 0.002 0.000 0.295 229 A C -1.128 176.504 177.584 0.080 0.000 1.072 229 A CA -0.648 51.370 52.037 -0.032 0.000 0.691 229 A CB 1.211 20.131 19.000 -0.133 0.000 1.291 229 A HN 0.797 nan 8.150 nan 0.000 0.404 230 I N 0.705 121.322 120.570 0.079 0.000 2.647 230 I HA 0.633 4.804 4.170 0.002 0.000 0.295 230 I C -0.981 175.279 176.117 0.239 0.000 1.078 230 I CA -0.211 61.243 61.300 0.256 0.000 1.048 230 I CB 2.447 40.544 38.000 0.161 0.000 1.239 230 I HN 0.633 nan 8.210 nan 0.000 0.421 231 T N 6.087 120.811 114.554 0.283 0.000 2.792 231 T HA 0.479 4.830 4.350 0.002 0.000 0.280 231 T C -0.810 173.738 174.700 -0.254 0.000 0.990 231 T CA -0.396 61.717 62.100 0.023 0.000 0.960 231 T CB 1.691 70.552 68.868 -0.013 0.000 0.939 231 T HN 0.251 nan 8.240 nan 0.000 0.439 232 V N 4.752 124.423 119.914 -0.404 0.000 2.326 232 V HA 0.475 4.596 4.120 0.002 0.000 0.281 232 V C -0.551 175.258 176.094 -0.474 0.000 1.015 232 V CA -0.861 61.221 62.300 -0.364 0.000 0.823 232 V CB 0.100 31.679 31.823 -0.406 0.000 1.009 232 V HN 0.731 nan 8.190 nan 0.000 0.436 233 F N 5.053 124.933 119.950 -0.117 0.000 2.362 233 F HA 0.510 5.038 4.527 0.002 0.000 0.311 233 F C -1.786 173.941 175.800 -0.122 0.000 1.161 233 F CA -2.400 55.465 58.000 -0.226 0.000 1.085 233 F CB 0.169 39.037 39.000 -0.221 0.000 1.311 233 F HN 0.281 nan 8.300 nan 0.000 0.524 234 P HA -0.001 nan 4.420 nan 0.000 0.266 234 P C -0.960 176.392 177.300 0.086 0.000 1.195 234 P CA -0.171 62.877 63.100 -0.087 0.000 0.768 234 P CB 0.234 31.687 31.700 -0.411 0.000 0.838 235 Q N 3.474 123.286 119.800 0.019 0.000 2.535 235 Q HA 0.168 4.509 4.340 0.002 0.000 0.228 235 Q C -0.167 175.752 176.000 -0.135 0.000 1.062 235 Q CA -0.437 55.156 55.803 -0.351 0.000 0.967 235 Q CB 0.502 28.766 28.738 -0.790 0.000 1.273 235 Q HN 0.339 nan 8.270 nan 0.000 0.554 236 R N -0.007 120.374 120.500 -0.200 0.000 2.590 236 R HA 0.402 4.743 4.340 0.002 0.000 0.274 236 R C -0.655 175.587 176.300 -0.096 0.000 1.061 236 R CA 0.280 56.327 56.100 -0.088 0.000 1.081 236 R CB 0.418 30.660 30.300 -0.097 0.000 0.984 236 R HN 0.710 nan 8.270 nan 0.000 0.448 237 A N 3.857 126.660 122.820 -0.028 0.000 2.393 237 A HA 0.462 4.783 4.320 0.002 0.000 0.306 237 A C -1.897 175.681 177.584 -0.010 0.000 1.050 237 A CA -1.587 50.439 52.037 -0.019 0.000 0.724 237 A CB 1.569 20.587 19.000 0.029 0.000 1.248 237 A HN 0.424 nan 8.150 nan 0.000 0.424 238 P HA -0.172 nan 4.420 nan 0.000 0.217 238 P C 1.150 178.450 177.300 0.000 0.000 1.158 238 P CA 2.230 65.325 63.100 -0.008 0.000 0.887 238 P CB 0.266 31.965 31.700 -0.002 0.000 0.792 239 G N -1.035 107.770 108.800 0.008 0.000 3.814 239 G HA2 0.357 4.318 3.960 0.002 0.000 0.293 239 G HA3 0.357 4.318 3.960 0.002 0.000 0.293 239 G C -0.038 174.868 174.900 0.009 0.000 1.243 239 G CA -0.252 44.854 45.100 0.010 0.000 1.053 239 G HN 0.402 nan 8.290 nan 0.000 0.562 240 R N -2.077 118.426 120.500 0.005 0.000 2.824 240 R HA 0.504 4.846 4.340 0.002 0.000 0.267 240 R C 0.051 176.346 176.300 -0.008 0.000 1.035 240 R CA -0.529 55.570 56.100 -0.002 0.000 0.887 240 R CB -0.091 30.209 30.300 0.001 0.000 1.262 240 R HN 0.145 nan 8.270 nan 0.000 0.487 241 G N 0.668 109.455 108.800 -0.023 0.000 2.636 241 G HA2 0.260 4.221 3.960 0.002 0.000 0.246 241 G HA3 0.260 4.221 3.960 0.002 0.000 0.246 241 G C -0.815 174.063 174.900 -0.037 0.000 1.216 241 G CA -0.405 44.680 45.100 -0.024 0.000 0.854 241 G HN 0.624 nan 8.290 nan 0.000 0.572 242 D N -0.414 119.984 120.400 -0.004 0.000 2.313 242 D HA 0.229 4.870 4.640 0.002 0.000 0.247 242 D C 0.019 176.319 176.300 -0.001 0.000 1.094 242 D CA 0.073 54.101 54.000 0.046 0.000 0.925 242 D CB 0.900 41.746 40.800 0.077 0.000 1.188 242 D HN 0.115 nan 8.370 nan 0.000 0.430 243 F N 1.588 121.565 119.950 0.045 0.000 2.543 243 F HA 0.151 4.679 4.527 0.002 0.000 0.375 243 F C 1.271 177.101 175.800 0.051 0.000 1.075 243 F CA 0.374 58.389 58.000 0.024 0.000 1.225 243 F CB 0.420 39.426 39.000 0.010 0.000 1.099 243 F HN -0.174 nan 8.300 nan 0.000 0.561 244 R N 3.873 124.496 120.500 0.205 0.000 2.651 244 R HA 0.491 4.832 4.340 0.002 0.000 0.278 244 R C -1.237 175.200 176.300 0.230 0.000 1.010 244 R CA -0.935 55.303 56.100 0.230 0.000 0.896 244 R CB 2.134 32.606 30.300 0.287 0.000 1.211 244 R HN 0.588 nan 8.270 nan 0.000 0.456 245 I N 1.974 122.668 120.570 0.207 0.000 2.312 245 I HA 0.164 4.335 4.170 0.002 0.000 0.290 245 I C 0.615 176.941 176.117 0.348 0.000 1.008 245 I CA -0.408 61.012 61.300 0.200 0.000 1.226 245 I CB 0.965 39.028 38.000 0.105 0.000 1.371 245 I HN 0.510 nan 8.210 nan 0.000 0.468 246 W N 3.438 124.780 121.300 0.069 0.000 2.402 246 W HA -0.075 4.586 4.660 0.002 0.000 0.286 246 W C 0.942 177.553 176.519 0.154 0.000 1.221 246 W CA 0.102 57.548 57.345 0.168 0.000 1.257 246 W CB -0.916 28.617 29.460 0.121 0.000 1.120 246 W HN 0.404 nan 8.180 nan 0.000 0.551 247 N N -0.007 118.850 118.700 0.261 0.000 2.479 247 N HA 0.015 4.756 4.740 0.002 0.000 0.257 247 N C 1.299 176.876 175.510 0.111 0.000 1.232 247 N CA 0.827 53.957 53.050 0.134 0.000 0.920 247 N CB 0.781 39.284 38.487 0.027 0.000 1.105 247 N HN -0.101 nan 8.380 nan 0.000 0.444 248 S N 0.468 116.225 115.700 0.096 0.000 2.461 248 S HA 0.008 4.479 4.470 0.002 0.000 0.228 248 S C 0.325 174.926 174.600 0.002 0.000 1.005 248 S CA 0.529 58.773 58.200 0.075 0.000 0.942 248 S CB 0.066 63.334 63.200 0.114 0.000 0.776 248 S HN 0.625 nan 8.310 nan 0.000 0.514 249 Q N -0.655 119.131 119.800 -0.024 0.000 2.495 249 Q HA 0.510 4.851 4.340 0.002 0.000 0.287 249 Q C 0.121 176.045 176.000 -0.127 0.000 1.078 249 Q CA -0.609 55.139 55.803 -0.091 0.000 0.793 249 Q CB 1.855 30.564 28.738 -0.048 0.000 1.459 249 Q HN 0.115 nan 8.270 nan 0.000 0.422 250 L N 0.006 121.129 121.223 -0.166 0.000 2.217 250 L HA 0.048 4.389 4.340 0.002 0.000 0.211 250 L C 0.324 177.063 176.870 -0.219 0.000 1.107 250 L CA 0.705 55.450 54.840 -0.160 0.000 0.783 250 L CB 0.221 42.181 42.059 -0.165 0.000 0.919 250 L HN 0.233 nan 8.230 nan 0.000 0.442 251 V N 0.751 120.458 119.914 -0.346 0.000 2.443 251 V HA 0.463 4.584 4.120 0.002 0.000 0.293 251 V C -0.261 175.302 176.094 -0.886 0.000 1.021 251 V CA -0.661 61.259 62.300 -0.633 0.000 0.848 251 V CB 1.617 32.961 31.823 -0.799 0.000 0.998 251 V HN 0.175 nan 8.190 nan 0.000 0.424 252 R N 2.670 122.776 120.500 -0.656 0.000 2.740 252 R HA 0.566 4.907 4.340 0.002 0.000 0.273 252 R C -1.801 174.282 176.300 -0.360 0.000 0.998 252 R CA -0.911 54.912 56.100 -0.462 0.000 0.900 252 R CB 2.616 32.828 30.300 -0.146 0.000 1.223 252 R HN 0.543 nan 8.270 nan 0.000 0.466 253 Y N 0.457 120.745 120.300 -0.020 0.000 2.308 253 Y HA 0.363 4.914 4.550 0.002 0.000 0.329 253 Y C 0.871 176.735 175.900 -0.059 0.000 1.111 253 Y CA -0.705 57.397 58.100 0.004 0.000 1.179 253 Y CB 1.093 39.620 38.460 0.111 0.000 1.201 253 Y HN 0.677 nan 8.280 nan 0.000 0.483 254 A N 1.903 124.761 122.820 0.062 0.000 2.531 254 A HA 0.473 4.794 4.320 0.002 0.000 0.236 254 A C 0.684 178.044 177.584 -0.374 0.000 1.062 254 A CA 0.398 52.309 52.037 -0.210 0.000 0.760 254 A CB -0.339 18.483 19.000 -0.298 0.000 0.995 254 A HN 0.942 nan 8.150 nan 0.000 0.501 255 G N 0.975 109.539 108.800 -0.394 0.000 2.502 255 G HA2 0.546 4.507 3.960 0.002 0.000 0.311 255 G HA3 0.546 4.507 3.960 0.002 0.000 0.311 255 G C -1.112 173.579 174.900 -0.348 0.000 1.270 255 G CA -0.292 44.603 45.100 -0.341 0.000 0.948 255 G HN 0.522 nan 8.290 nan 0.000 0.487 256 Y N 1.470 121.779 120.300 0.016 0.000 2.353 256 Y HA 0.432 4.983 4.550 0.002 0.000 0.340 256 Y C 0.976 176.874 175.900 -0.002 0.000 0.972 256 Y CA -1.076 57.035 58.100 0.017 0.000 1.157 256 Y CB 1.298 39.764 38.460 0.010 0.000 1.157 256 Y HN 0.410 nan 8.280 nan 0.000 0.495 257 R N 3.444 124.027 120.500 0.138 0.000 2.401 257 R HA 0.120 4.461 4.340 0.002 0.000 0.299 257 R C -0.329 176.016 176.300 0.075 0.000 1.064 257 R CA -0.310 55.838 56.100 0.079 0.000 1.000 257 R CB 0.470 30.805 30.300 0.057 0.000 0.973 257 R HN 0.660 nan 8.270 nan 0.000 0.438 258 Q N 2.330 122.160 119.800 0.051 0.000 2.260 258 Q HA 0.004 4.345 4.340 0.002 0.000 0.238 258 Q C 0.925 176.935 176.000 0.017 0.000 0.948 258 Q CA -0.357 55.463 55.803 0.029 0.000 0.895 258 Q CB 1.358 30.108 28.738 0.021 0.000 1.218 258 Q HN 0.600 nan 8.270 nan 0.000 0.470 259 Q N 0.903 120.707 119.800 0.007 0.000 2.152 259 Q HA -0.234 4.107 4.340 0.002 0.000 0.206 259 Q C 0.604 176.607 176.000 0.005 0.000 0.985 259 Q CA 2.355 58.161 55.803 0.004 0.000 0.863 259 Q CB -0.669 28.066 28.738 -0.004 0.000 0.904 259 Q HN 0.772 nan 8.270 nan 0.000 0.422 260 D N -0.753 119.649 120.400 0.004 0.000 2.348 260 D HA 0.133 4.774 4.640 0.002 0.000 0.248 260 D C 1.161 177.466 176.300 0.008 0.000 1.142 260 D CA 0.654 54.657 54.000 0.005 0.000 0.904 260 D CB -0.200 40.601 40.800 0.003 0.000 0.901 260 D HN 0.445 nan 8.370 nan 0.000 0.523 261 G N 0.051 108.858 108.800 0.012 0.000 2.304 261 G HA2 -0.371 3.590 3.960 0.002 0.000 0.252 261 G HA3 -0.371 3.590 3.960 0.002 0.000 0.252 261 G C 0.653 175.562 174.900 0.015 0.000 1.014 261 G CA 0.522 45.630 45.100 0.014 0.000 0.619 261 G HN 0.913 nan 8.290 nan 0.000 0.525 262 S N -0.398 115.310 115.700 0.013 0.000 2.600 262 S HA 0.615 5.086 4.470 0.002 0.000 0.265 262 S C 0.189 174.796 174.600 0.013 0.000 1.325 262 S CA 0.042 58.248 58.200 0.011 0.000 1.002 262 S CB 2.150 65.356 63.200 0.009 0.000 0.921 262 S HN 1.101 nan 8.310 nan 0.000 0.554 263 V N 2.178 122.092 119.914 -0.001 0.000 2.435 263 V HA 0.527 4.648 4.120 0.002 0.000 0.290 263 V C 0.269 176.350 176.094 -0.023 0.000 1.030 263 V CA -0.841 61.454 62.300 -0.009 0.000 0.881 263 V CB 1.319 33.117 31.823 -0.041 0.000 0.983 263 V HN 0.966 nan 8.190 nan 0.000 0.445 264 R N 3.489 124.003 120.500 0.023 0.000 2.312 264 R HA 0.706 5.047 4.340 0.002 0.000 0.311 264 R C 0.435 176.714 176.300 -0.035 0.000 1.004 264 R CA 1.035 57.153 56.100 0.030 0.000 0.902 264 R CB 0.812 31.186 30.300 0.124 0.000 1.073 264 R HN 1.192 nan 8.270 nan 0.000 0.457 265 G N 2.838 111.539 108.800 -0.164 0.000 2.466 265 G HA2 -0.225 3.736 3.960 0.002 0.000 0.218 265 G HA3 -0.225 3.736 3.960 0.002 0.000 0.218 265 G C -1.394 173.142 174.900 -0.607 0.000 1.237 265 G CA -0.059 44.860 45.100 -0.302 0.000 0.954 265 G HN 0.714 nan 8.290 nan 0.000 0.580 266 D N 1.450 121.591 120.400 -0.432 0.000 2.359 266 D HA 0.570 5.211 4.640 0.002 0.000 0.230 266 D C -1.077 175.101 176.300 -0.204 0.000 1.118 266 D CA -2.060 51.685 54.000 -0.424 0.000 0.844 266 D CB 1.459 42.323 40.800 0.106 0.000 1.059 266 D HN -0.006 nan 8.370 nan 0.000 0.493 267 P HA -0.045 nan 4.420 nan 0.000 0.225 267 P C 0.743 178.046 177.300 0.006 0.000 1.148 267 P CA 0.709 63.762 63.100 -0.079 0.000 0.779 267 P CB 0.270 31.934 31.700 -0.060 0.000 0.780 268 A N -0.771 122.073 122.820 0.040 0.000 2.206 268 A HA -0.041 4.280 4.320 0.002 0.000 0.211 268 A C 1.417 179.053 177.584 0.087 0.000 1.158 268 A CA 1.022 53.118 52.037 0.099 0.000 0.761 268 A CB -0.656 18.430 19.000 0.144 0.000 0.801 268 A HN 0.121 nan 8.150 nan 0.000 0.473 269 N N -0.752 117.976 118.700 0.046 0.000 2.291 269 N HA 0.151 4.892 4.740 0.002 0.000 0.244 269 N C 0.949 176.451 175.510 -0.013 0.000 1.216 269 N CA 0.053 53.119 53.050 0.026 0.000 0.879 269 N CB 0.795 39.294 38.487 0.019 0.000 1.167 269 N HN 0.134 nan 8.380 nan 0.000 0.515 270 V N 0.917 120.829 119.914 -0.003 0.000 2.295 270 V HA -0.205 3.916 4.120 0.002 0.000 0.246 270 V C 2.392 178.490 176.094 0.006 0.000 1.049 270 V CA 1.777 64.074 62.300 -0.005 0.000 1.024 270 V CB -0.138 31.692 31.823 0.012 0.000 0.648 270 V HN 0.373 nan 8.190 nan 0.000 0.447 271 E N -0.496 119.714 120.200 0.017 0.000 2.031 271 E HA -0.259 4.092 4.350 0.002 0.000 0.193 271 E C 2.165 178.713 176.600 -0.087 0.000 0.994 271 E CA 1.790 58.185 56.400 -0.009 0.000 0.800 271 E CB -0.163 29.570 29.700 0.056 0.000 0.752 271 E HN 0.500 nan 8.360 nan 0.000 0.447 272 I N 0.767 121.294 120.570 -0.072 0.000 2.361 272 I HA -0.225 3.947 4.170 0.002 0.000 0.251 272 I C 2.087 178.165 176.117 -0.065 0.000 1.133 272 I CA 1.452 62.688 61.300 -0.107 0.000 1.413 272 I CB -0.247 37.728 38.000 -0.042 0.000 1.073 272 I HN 0.079 nan 8.210 nan 0.000 0.424 273 T N 0.041 114.578 114.554 -0.028 0.000 2.684 273 T HA -0.208 4.143 4.350 0.002 0.000 0.267 273 T C 1.784 176.566 174.700 0.138 0.000 1.036 273 T CA 1.872 64.003 62.100 0.051 0.000 1.148 273 T CB -0.281 68.594 68.868 0.012 0.000 0.863 273 T HN 0.439 nan 8.240 nan 0.000 0.436 274 E N 0.506 120.750 120.200 0.073 0.000 2.077 274 E HA -0.039 4.312 4.350 0.002 0.000 0.193 274 E C 2.201 178.834 176.600 0.055 0.000 0.989 274 E CA 0.768 57.211 56.400 0.071 0.000 0.800 274 E CB -0.261 29.457 29.700 0.030 0.000 0.746 274 E HN 0.387 nan 8.360 nan 0.000 0.452 275 L N 0.151 121.371 121.223 -0.004 0.000 2.017 275 L HA -0.272 4.069 4.340 0.002 0.000 0.208 275 L C 2.596 179.560 176.870 0.157 0.000 1.073 275 L CA 0.933 55.797 54.840 0.039 0.000 0.745 275 L CB -0.462 41.532 42.059 -0.109 0.000 0.894 275 L HN 0.350 nan 8.230 nan 0.000 0.432 276 C N 0.066 119.418 119.300 0.087 0.000 2.398 276 C HA -0.216 4.245 4.460 0.002 0.000 0.276 276 C C 2.729 177.876 174.990 0.261 0.000 1.222 276 C CA 0.805 59.891 59.018 0.114 0.000 1.746 276 C CB -0.768 26.973 27.740 0.001 0.000 2.039 276 C HN 0.429 nan 8.230 nan 0.000 0.470 277 I N 0.154 120.899 120.570 0.292 0.000 2.226 277 I HA -0.275 3.896 4.170 0.002 0.000 0.245 277 I C 2.807 178.977 176.117 0.089 0.000 1.100 277 I CA 1.647 63.078 61.300 0.217 0.000 1.374 277 I CB -0.769 37.333 38.000 0.170 0.000 1.057 277 I HN 0.503 nan 8.210 nan 0.000 0.413 278 Q N 0.748 120.575 119.800 0.045 0.000 2.135 278 Q HA -0.243 4.098 4.340 0.002 0.000 0.204 278 Q C 1.179 177.068 176.000 -0.185 0.000 0.981 278 Q CA 1.732 57.486 55.803 -0.083 0.000 0.856 278 Q CB -0.055 28.609 28.738 -0.124 0.000 0.902 278 Q HN 0.606 nan 8.270 nan 0.000 0.425 279 H N -1.579 117.476 119.070 -0.026 0.000 2.645 279 H HA 0.246 4.803 4.556 0.002 0.000 0.300 279 H C 0.671 175.969 175.328 -0.050 0.000 1.065 279 H CA 0.616 56.622 56.048 -0.070 0.000 1.173 279 H CB 0.411 30.083 29.762 -0.149 0.000 1.383 279 H HN 0.535 nan 8.280 nan 0.000 0.566 280 G N -0.352 108.481 108.800 0.055 0.000 2.176 280 G HA2 -0.270 3.691 3.960 0.002 0.000 0.232 280 G HA3 -0.270 3.691 3.960 0.002 0.000 0.232 280 G C 0.026 174.983 174.900 0.096 0.000 0.986 280 G CA -0.182 44.940 45.100 0.038 0.000 0.643 280 G HN 0.417 nan 8.290 nan 0.000 0.522 281 W N 3.148 124.423 121.300 -0.043 0.000 2.251 281 W HA 0.585 5.246 4.660 0.002 0.000 0.327 281 W C 0.464 176.973 176.519 -0.017 0.000 1.361 281 W CA 0.431 57.756 57.345 -0.034 0.000 1.234 281 W CB 0.462 29.912 29.460 -0.018 0.000 1.212 281 W HN 0.087 nan 8.180 nan 0.000 0.557 282 T N 9.821 124.069 114.554 -0.510 0.000 2.752 282 T HA 0.180 4.531 4.350 0.002 0.000 0.295 282 T C -2.150 171.730 174.700 -1.368 0.000 0.923 282 T CA -0.841 60.867 62.100 -0.653 0.000 1.112 282 T CB 0.371 69.030 68.868 -0.348 0.000 0.884 282 T HN 0.191 nan 8.240 nan 0.000 0.525 283 P HA 0.358 nan 4.420 nan 0.000 0.274 283 P C 0.556 177.427 177.300 -0.715 0.000 1.231 283 P CA -0.368 61.974 63.100 -1.263 0.000 0.790 283 P CB 0.641 31.972 31.700 -0.614 0.000 0.951 284 G N 1.081 109.643 108.800 -0.396 0.000 2.543 284 G HA2 0.353 4.314 3.960 0.002 0.000 0.267 284 G HA3 0.353 4.314 3.960 0.002 0.000 0.267 284 G C -0.070 174.586 174.900 -0.407 0.000 1.406 284 G CA -0.495 44.504 45.100 -0.168 0.000 1.048 284 G HN 0.663 nan 8.290 nan 0.000 0.548 285 N N -1.392 117.189 118.700 -0.198 0.000 2.453 285 N HA 0.241 4.982 4.740 0.002 0.000 0.267 285 N C 0.104 175.617 175.510 0.004 0.000 1.482 285 N CA 0.098 52.994 53.050 -0.257 0.000 0.841 285 N CB 0.344 38.693 38.487 -0.230 0.000 1.408 285 N HN 0.718 nan 8.380 nan 0.000 0.490 286 G N -0.192 108.706 108.800 0.163 0.000 2.552 286 G HA2 0.416 4.377 3.960 0.002 0.000 0.324 286 G HA3 0.416 4.377 3.960 0.002 0.000 0.324 286 G C 0.303 175.289 174.900 0.143 0.000 1.217 286 G CA -0.825 44.367 45.100 0.153 0.000 0.989 286 G HN 0.101 nan 8.290 nan 0.000 0.490 287 R N -1.157 119.341 120.500 -0.002 0.000 2.275 287 R HA 0.124 4.465 4.340 0.002 0.000 0.199 287 R C -0.223 175.580 176.300 -0.828 0.000 0.989 287 R CA 0.698 56.601 56.100 -0.327 0.000 1.016 287 R CB 0.049 30.124 30.300 -0.375 0.000 0.918 287 R HN 0.399 nan 8.270 nan 0.000 0.473 288 F N 0.363 120.256 119.950 -0.095 0.000 2.556 288 F HA 0.217 4.745 4.527 0.002 0.000 0.384 288 F C -0.813 174.939 175.800 -0.081 0.000 1.493 288 F CA -1.160 56.534 58.000 -0.510 0.000 1.119 288 F CB 0.619 39.137 39.000 -0.803 0.000 1.280 288 F HN -0.278 nan 8.300 nan 0.000 0.525 289 D N 1.919 122.468 120.400 0.248 0.000 2.325 289 D HA 0.165 4.806 4.640 0.002 0.000 0.251 289 D C 0.339 176.875 176.300 0.395 0.000 1.196 289 D CA 0.238 54.453 54.000 0.359 0.000 0.866 289 D CB 2.026 43.106 40.800 0.466 0.000 1.101 289 D HN -0.052 nan 8.370 nan 0.000 0.476 290 V N 3.741 123.865 119.914 0.350 0.000 2.585 290 V HA -0.008 4.113 4.120 0.002 0.000 0.296 290 V C 1.009 177.095 176.094 -0.013 0.000 1.035 290 V CA -0.239 62.155 62.300 0.156 0.000 1.084 290 V CB 0.443 32.309 31.823 0.072 0.000 0.953 290 V HN 0.348 nan 8.190 nan 0.000 0.483 291 L N 7.949 129.065 121.223 -0.178 0.000 2.418 291 L HA 0.371 4.712 4.340 0.002 0.000 0.265 291 L C -1.741 174.867 176.870 -0.437 0.000 1.143 291 L CA -1.518 53.068 54.840 -0.425 0.000 0.809 291 L CB 1.175 43.020 42.059 -0.356 0.000 1.124 291 L HN 0.488 nan 8.230 nan 0.000 0.456 292 P HA 0.168 nan 4.420 nan 0.000 0.274 292 P C -1.057 176.060 177.300 -0.305 0.000 1.246 292 P CA -0.374 62.447 63.100 -0.466 0.000 0.795 292 P CB 0.776 32.075 31.700 -0.669 0.000 1.006 293 L N 1.402 122.530 121.223 -0.158 0.000 2.292 293 L HA 0.360 4.702 4.340 0.002 0.000 0.284 293 L C 0.467 177.284 176.870 -0.088 0.000 1.065 293 L CA -0.746 54.049 54.840 -0.075 0.000 0.806 293 L CB 0.530 42.611 42.059 0.036 0.000 1.175 293 L HN 0.221 nan 8.230 nan 0.000 0.431 294 L N 5.223 126.375 121.223 -0.118 0.000 2.262 294 L HA 0.443 4.784 4.340 0.002 0.000 0.288 294 L C -0.543 176.202 176.870 -0.209 0.000 1.035 294 L CA -0.078 54.607 54.840 -0.259 0.000 0.820 294 L CB 0.847 42.665 42.059 -0.401 0.000 1.204 294 L HN 0.442 nan 8.230 nan 0.000 0.424 295 L N 4.306 125.448 121.223 -0.134 0.000 2.322 295 L HA 0.535 4.876 4.340 0.002 0.000 0.281 295 L C -0.387 176.404 176.870 -0.131 0.000 1.014 295 L CA -0.455 54.348 54.840 -0.062 0.000 0.815 295 L CB 1.891 43.968 42.059 0.030 0.000 1.247 295 L HN 0.554 nan 8.230 nan 0.000 0.421 296 Q N 2.519 122.265 119.800 -0.090 0.000 2.309 296 Q HA 0.654 4.995 4.340 0.002 0.000 0.270 296 Q C -1.108 174.831 176.000 -0.102 0.000 1.023 296 Q CA -0.544 55.205 55.803 -0.090 0.000 0.758 296 Q CB 2.195 30.941 28.738 0.013 0.000 1.247 296 Q HN 0.789 nan 8.270 nan 0.000 0.455 297 A N 4.871 127.580 122.820 -0.185 0.000 2.286 297 A HA 0.632 4.954 4.320 0.002 0.000 0.286 297 A C -2.398 174.909 177.584 -0.461 0.000 1.097 297 A CA -1.523 50.229 52.037 -0.474 0.000 0.821 297 A CB 0.093 18.934 19.000 -0.264 0.000 1.076 297 A HN 0.605 nan 8.150 nan 0.000 0.490 298 P HA 0.039 nan 4.420 nan 0.000 0.260 298 P C -0.575 176.619 177.300 -0.176 0.000 1.172 298 P CA 0.920 63.800 63.100 -0.366 0.000 0.760 298 P CB 0.143 31.628 31.700 -0.358 0.000 0.773 299 D N -0.004 120.343 120.400 -0.089 0.000 3.012 299 D HA -0.161 4.480 4.640 0.002 0.000 0.222 299 D C -0.080 176.203 176.300 -0.028 0.000 1.167 299 D CA 1.290 55.269 54.000 -0.035 0.000 0.854 299 D CB -0.638 40.142 40.800 -0.032 0.000 1.107 299 D HN 0.483 nan 8.370 nan 0.000 0.421 300 E N -0.506 119.667 120.200 -0.044 0.000 2.277 300 E HA 0.652 5.003 4.350 0.002 0.000 0.266 300 E C 0.184 176.764 176.600 -0.034 0.000 0.901 300 E CA -0.723 55.654 56.400 -0.039 0.000 0.782 300 E CB 1.659 31.322 29.700 -0.061 0.000 1.228 300 E HN 0.144 nan 8.360 nan 0.000 0.424 301 A N 3.541 126.342 122.820 -0.030 0.000 2.587 301 A HA 0.176 4.497 4.320 0.002 0.000 0.233 301 A C -1.917 175.543 177.584 -0.207 0.000 1.049 301 A CA -0.554 51.445 52.037 -0.064 0.000 0.754 301 A CB -0.689 18.298 19.000 -0.022 0.000 0.977 301 A HN 0.283 nan 8.150 nan 0.000 0.509 302 P HA 0.220 nan 4.420 nan 0.000 0.272 302 P C -0.585 176.420 177.300 -0.491 0.000 1.223 302 P CA 0.026 62.734 63.100 -0.653 0.000 0.784 302 P CB 0.725 31.550 31.700 -1.459 0.000 0.923 303 E N 0.627 120.615 120.200 -0.354 0.000 2.202 303 E HA 0.413 4.764 4.350 0.002 0.000 0.272 303 E C -0.748 175.543 176.600 -0.516 0.000 0.951 303 E CA -1.055 55.110 56.400 -0.391 0.000 0.813 303 E CB 1.371 30.885 29.700 -0.310 0.000 1.151 303 E HN 0.273 nan 8.360 nan 0.000 0.398 304 L N 3.231 124.066 121.223 -0.647 0.000 2.292 304 L HA 0.396 4.737 4.340 0.002 0.000 0.284 304 L C -1.555 174.750 176.870 -0.941 0.000 1.065 304 L CA 0.213 54.715 54.840 -0.564 0.000 0.806 304 L CB 0.090 41.950 42.059 -0.333 0.000 1.175 304 L HN 0.402 nan 8.230 nan 0.000 0.431 305 F N 4.329 124.036 119.950 -0.405 0.000 2.536 305 F HA 0.431 4.959 4.527 0.002 0.000 0.322 305 F C -0.250 175.294 175.800 -0.427 0.000 1.144 305 F CA -0.946 56.676 58.000 -0.629 0.000 0.924 305 F CB 1.693 39.923 39.000 -1.283 0.000 1.181 305 F HN 0.016 nan 8.300 nan 0.000 0.438 306 V N 4.901 124.737 119.914 -0.130 0.000 2.488 306 V HA 0.179 4.300 4.120 0.002 0.000 0.277 306 V C 0.335 176.522 176.094 0.155 0.000 1.046 306 V CA -0.605 61.694 62.300 -0.001 0.000 0.986 306 V CB 0.899 32.762 31.823 0.065 0.000 0.989 306 V HN 0.541 nan 8.190 nan 0.000 0.475 307 L N 7.821 129.145 121.223 0.169 0.000 2.453 307 L HA 0.251 4.592 4.340 0.002 0.000 0.272 307 L C -2.050 174.922 176.870 0.170 0.000 1.182 307 L CA -1.331 53.652 54.840 0.238 0.000 0.858 307 L CB 0.381 42.513 42.059 0.121 0.000 1.120 307 L HN 0.462 nan 8.230 nan 0.000 0.474 308 P HA 0.123 nan 4.420 nan 0.000 0.271 308 P C -2.085 175.260 177.300 0.075 0.000 1.226 308 P CA -1.222 61.944 63.100 0.111 0.000 0.765 308 P CB 0.500 32.252 31.700 0.087 0.000 0.835 309 P HA -0.263 nan 4.420 nan 0.000 0.217 309 P C 1.509 178.838 177.300 0.048 0.000 1.151 309 P CA 1.504 64.644 63.100 0.066 0.000 0.849 309 P CB -0.168 31.574 31.700 0.071 0.000 0.787 310 E N -0.003 120.221 120.200 0.040 0.000 2.130 310 E HA -0.193 4.158 4.350 0.002 0.000 0.196 310 E C 1.913 178.525 176.600 0.019 0.000 0.998 310 E CA 1.287 57.703 56.400 0.026 0.000 0.806 310 E CB -1.383 28.329 29.700 0.021 0.000 0.738 310 E HN 0.321 nan 8.360 nan 0.000 0.459 311 L N 1.051 122.285 121.223 0.018 0.000 2.313 311 L HA 0.026 4.367 4.340 0.002 0.000 0.214 311 L C 0.750 177.631 176.870 0.017 0.000 1.119 311 L CA 0.204 55.049 54.840 0.009 0.000 0.809 311 L CB 0.311 42.365 42.059 -0.008 0.000 0.933 311 L HN -0.084 nan 8.230 nan 0.000 0.449 312 V N 1.826 121.754 119.914 0.024 0.000 2.288 312 V HA 0.143 4.264 4.120 0.002 0.000 0.266 312 V C 0.008 176.129 176.094 0.045 0.000 1.048 312 V CA -0.557 61.758 62.300 0.025 0.000 0.842 312 V CB 1.216 33.044 31.823 0.009 0.000 1.064 312 V HN 0.026 nan 8.190 nan 0.000 0.472 313 L N 5.677 126.932 121.223 0.054 0.000 2.360 313 L HA 0.419 4.761 4.340 0.002 0.000 0.276 313 L C 0.235 177.148 176.870 0.071 0.000 1.121 313 L CA 0.773 55.641 54.840 0.046 0.000 0.845 313 L CB 0.380 42.459 42.059 0.034 0.000 1.143 313 L HN 0.645 nan 8.230 nan 0.000 0.452 314 E N 3.135 123.359 120.200 0.040 0.000 2.263 314 E HA 0.591 4.942 4.350 0.002 0.000 0.264 314 E C -1.418 175.145 176.600 -0.062 0.000 0.923 314 E CA -1.005 55.423 56.400 0.047 0.000 0.802 314 E CB 2.480 32.234 29.700 0.091 0.000 1.228 314 E HN 0.347 nan 8.360 nan 0.000 0.417 315 V N 3.366 123.217 119.914 -0.105 0.000 2.376 315 V HA 0.290 4.411 4.120 0.002 0.000 0.287 315 V C -2.360 173.681 176.094 -0.087 0.000 1.015 315 V CA -1.988 60.183 62.300 -0.214 0.000 0.834 315 V CB 1.358 32.806 31.823 -0.625 0.000 1.001 315 V HN 0.533 nan 8.190 nan 0.000 0.428 316 P HA 0.227 nan 4.420 nan 0.000 0.271 316 P C -0.651 176.669 177.300 0.034 0.000 1.216 316 P CA -0.035 63.047 63.100 -0.030 0.000 0.771 316 P CB 0.680 32.368 31.700 -0.021 0.000 0.864 317 L N 3.496 124.772 121.223 0.089 0.000 2.265 317 L HA 0.370 4.711 4.340 0.002 0.000 0.288 317 L C 1.182 178.227 176.870 0.292 0.000 1.058 317 L CA -0.154 54.814 54.840 0.213 0.000 0.809 317 L CB 0.339 42.597 42.059 0.331 0.000 1.179 317 L HN 0.514 nan 8.230 nan 0.000 0.429 318 E N 2.150 122.480 120.200 0.217 0.000 2.423 318 E HA 0.472 4.823 4.350 0.002 0.000 0.269 318 E C -1.231 175.346 176.600 -0.039 0.000 0.948 318 E CA -0.950 55.574 56.400 0.207 0.000 0.802 318 E CB 2.309 32.099 29.700 0.150 0.000 1.339 318 E HN 0.449 nan 8.360 nan 0.000 0.445 319 H N 0.531 119.435 119.070 -0.277 0.000 2.524 319 H HA 0.242 4.799 4.556 0.002 0.000 0.353 319 H C -1.896 173.120 175.328 -0.520 0.000 1.136 319 H CA -2.370 53.359 56.048 -0.532 0.000 1.193 319 H CB 2.206 31.549 29.762 -0.698 0.000 1.558 319 H HN 0.409 nan 8.280 nan 0.000 0.515 320 P HA -0.102 nan 4.420 nan 0.000 0.219 320 P C 0.980 178.074 177.300 -0.344 0.000 1.150 320 P CA 1.490 64.039 63.100 -0.919 0.000 0.814 320 P CB 0.453 31.569 31.700 -0.973 0.000 0.787 321 T N -3.899 110.592 114.554 -0.106 0.000 2.987 321 T HA 0.207 4.558 4.350 0.002 0.000 0.248 321 T C 0.881 175.548 174.700 -0.056 0.000 0.997 321 T CA -0.174 61.912 62.100 -0.024 0.000 1.013 321 T CB -0.621 68.250 68.868 0.005 0.000 1.077 321 T HN -0.073 nan 8.240 nan 0.000 0.483 322 L N 2.716 123.883 121.223 -0.095 0.000 2.295 322 L HA 0.436 4.777 4.340 0.002 0.000 0.288 322 L C 0.971 177.504 176.870 -0.562 0.000 1.079 322 L CA -0.563 53.913 54.840 -0.606 0.000 0.830 322 L CB 0.998 42.273 42.059 -1.306 0.000 1.200 322 L HN 0.090 nan 8.230 nan 0.000 0.438 323 E N 3.229 123.210 120.200 -0.365 0.000 2.106 323 E HA -0.183 4.168 4.350 0.002 0.000 0.192 323 E C 1.713 178.263 176.600 -0.082 0.000 0.984 323 E CA 1.333 57.647 56.400 -0.143 0.000 0.806 323 E CB -0.016 29.674 29.700 -0.016 0.000 0.750 323 E HN 0.780 nan 8.360 nan 0.000 0.458 324 W N 0.034 121.383 121.300 0.081 0.000 2.465 324 W HA -0.048 4.614 4.660 0.002 0.000 0.268 324 W C 1.432 178.003 176.519 0.086 0.000 1.242 324 W CA -0.058 57.324 57.345 0.062 0.000 1.248 324 W CB -0.916 28.561 29.460 0.027 0.000 1.118 324 W HN -0.009 nan 8.180 nan 0.000 0.587 325 F N 3.074 122.852 119.950 -0.286 0.000 2.069 325 F HA -0.162 4.366 4.527 0.002 0.000 0.298 325 F C 2.759 178.596 175.800 0.062 0.000 1.113 325 F CA 3.139 61.072 58.000 -0.111 0.000 1.214 325 F CB -0.765 38.013 39.000 -0.370 0.000 0.978 325 F HN -0.081 nan 8.300 nan 0.000 0.474 326 A N 0.126 123.103 122.820 0.262 0.000 2.032 326 A HA -0.167 4.155 4.320 0.002 0.000 0.221 326 A C 2.326 179.967 177.584 0.095 0.000 1.165 326 A CA 1.779 53.923 52.037 0.178 0.000 0.645 326 A CB -1.535 17.544 19.000 0.132 0.000 0.807 326 A HN 0.512 nan 8.150 nan 0.000 0.453 327 A N -0.262 122.623 122.820 0.107 0.000 2.015 327 A HA 0.027 4.349 4.320 0.002 0.000 0.219 327 A C 1.946 179.559 177.584 0.049 0.000 1.163 327 A CA 1.217 53.306 52.037 0.088 0.000 0.646 327 A CB -0.575 18.499 19.000 0.123 0.000 0.806 327 A HN 0.510 nan 8.150 nan 0.000 0.448 328 L N -0.854 120.369 121.223 0.001 0.000 2.447 328 L HA -0.062 4.279 4.340 0.002 0.000 0.225 328 L C 1.883 178.750 176.870 -0.004 0.000 1.148 328 L CA 0.623 55.433 54.840 -0.050 0.000 0.808 328 L CB -0.833 41.092 42.059 -0.224 0.000 0.928 328 L HN 0.583 nan 8.230 nan 0.000 0.448 329 G N 0.082 108.885 108.800 0.005 0.000 2.187 329 G HA2 -0.285 3.676 3.960 0.002 0.000 0.261 329 G HA3 -0.285 3.676 3.960 0.002 0.000 0.261 329 G C 0.116 174.983 174.900 -0.055 0.000 1.000 329 G CA -0.102 45.005 45.100 0.012 0.000 0.718 329 G HN 0.123 nan 8.290 nan 0.000 0.519 330 L N 0.403 121.584 121.223 -0.071 0.000 2.439 330 L HA 0.629 4.970 4.340 0.002 0.000 0.269 330 L C 1.094 177.790 176.870 -0.291 0.000 1.179 330 L CA 0.176 54.918 54.840 -0.164 0.000 0.828 330 L CB 0.674 42.726 42.059 -0.012 0.000 1.106 330 L HN 0.667 nan 8.230 nan 0.000 0.467 331 R N 2.285 122.413 120.500 -0.619 0.000 2.734 331 R HA 0.517 4.858 4.340 0.002 0.000 0.271 331 R C -1.904 174.347 176.300 -0.082 0.000 1.021 331 R CA -0.897 54.989 56.100 -0.357 0.000 0.893 331 R CB 1.617 31.649 30.300 -0.446 0.000 1.244 331 R HN 0.600 nan 8.270 nan 0.000 0.464 332 W N 1.915 123.187 121.300 -0.047 0.000 3.167 332 W HA 0.360 5.021 4.660 0.002 0.000 0.324 332 W C -1.148 175.460 176.519 0.149 0.000 1.230 332 W CA -0.986 56.418 57.345 0.098 0.000 1.184 332 W CB 1.953 31.382 29.460 -0.051 0.000 1.414 332 W HN 0.680 nan 8.180 nan 0.000 0.551 333 Y N 1.065 121.301 120.300 -0.107 0.000 2.326 333 Y HA 0.518 5.069 4.550 0.002 0.000 0.333 333 Y C 0.863 177.021 175.900 0.430 0.000 1.240 333 Y CA 0.134 58.262 58.100 0.048 0.000 1.365 333 Y CB 0.195 38.550 38.460 -0.175 0.000 1.289 333 Y HN 0.356 nan 8.280 nan 0.000 0.548 334 A N 2.132 125.232 122.820 0.466 0.000 1.970 334 A HA 0.041 4.362 4.320 0.002 0.000 0.216 334 A C 0.536 178.470 177.584 0.584 0.000 1.170 334 A CA 0.489 52.832 52.037 0.510 0.000 0.645 334 A CB -0.292 18.846 19.000 0.229 0.000 0.816 334 A HN 0.663 nan 8.150 nan 0.000 0.447 335 L N 1.875 123.390 121.223 0.487 0.000 2.264 335 L HA 0.422 4.764 4.340 0.002 0.000 0.287 335 L C -2.587 174.413 176.870 0.217 0.000 1.039 335 L CA -2.305 52.705 54.840 0.284 0.000 0.829 335 L CB 1.573 43.742 42.059 0.183 0.000 1.211 335 L HN -0.031 nan 8.230 nan 0.000 0.427 336 P HA 0.349 nan 4.420 nan 0.000 0.288 336 P C -1.415 175.794 177.300 -0.152 0.000 1.363 336 P CA -0.314 62.639 63.100 -0.246 0.000 0.837 336 P CB 1.294 32.508 31.700 -0.810 0.000 0.981 337 A N 4.490 127.234 122.820 -0.127 0.000 2.466 337 A HA 0.441 4.762 4.320 0.002 0.000 0.291 337 A C -0.269 177.099 177.584 -0.359 0.000 1.234 337 A CA -0.659 51.234 52.037 -0.241 0.000 0.752 337 A CB 0.873 19.759 19.000 -0.191 0.000 1.153 337 A HN 0.290 nan 8.150 nan 0.000 0.458 338 V N 2.753 122.274 119.914 -0.656 0.000 2.572 338 V HA 0.317 4.438 4.120 0.002 0.000 0.291 338 V C 1.194 176.891 176.094 -0.662 0.000 1.039 338 V CA 1.107 62.988 62.300 -0.700 0.000 1.055 338 V CB 1.221 32.438 31.823 -1.009 0.000 0.969 338 V HN 1.135 nan 8.190 nan 0.000 0.482 339 S N 1.363 116.880 115.700 -0.307 0.000 2.787 339 S HA 0.048 4.519 4.470 0.002 0.000 0.255 339 S C 0.766 175.357 174.600 -0.014 0.000 1.051 339 S CA 0.087 58.198 58.200 -0.148 0.000 1.124 339 S CB -0.403 62.741 63.200 -0.093 0.000 1.104 339 S HN 0.907 nan 8.310 nan 0.000 0.623 340 N N 0.478 119.174 118.700 -0.006 0.000 2.205 340 N HA 0.296 5.037 4.740 0.002 0.000 0.201 340 N C 0.082 175.647 175.510 0.091 0.000 1.128 340 N CA -0.496 52.594 53.050 0.067 0.000 0.867 340 N CB 0.117 38.657 38.487 0.088 0.000 0.996 340 N HN 0.266 nan 8.380 nan 0.000 0.503 341 M N 1.676 121.332 119.600 0.093 0.000 2.318 341 M HA 0.281 4.762 4.480 0.002 0.000 0.347 341 M C -0.444 175.990 176.300 0.222 0.000 1.175 341 M CA -0.826 54.559 55.300 0.141 0.000 1.075 341 M CB 2.581 35.267 32.600 0.143 0.000 1.614 341 M HN 0.155 nan 8.290 nan 0.000 0.456 342 L N 3.914 125.241 121.223 0.174 0.000 2.349 342 L HA 0.417 4.758 4.340 0.002 0.000 0.275 342 L C -1.137 175.852 176.870 0.197 0.000 1.115 342 L CA -0.669 54.273 54.840 0.170 0.000 0.820 342 L CB 0.734 42.846 42.059 0.089 0.000 1.135 342 L HN 0.634 nan 8.230 nan 0.000 0.445 343 L N 5.406 126.747 121.223 0.196 0.000 2.287 343 L HA 0.446 4.787 4.340 0.002 0.000 0.287 343 L C -0.552 176.345 176.870 0.045 0.000 1.022 343 L CA 0.114 54.966 54.840 0.020 0.000 0.814 343 L CB 1.245 43.314 42.059 0.016 0.000 1.217 343 L HN 0.638 nan 8.230 nan 0.000 0.420 344 E N 6.684 126.823 120.200 -0.102 0.000 2.133 344 E HA 0.401 4.752 4.350 0.002 0.000 0.274 344 E C -1.576 174.943 176.600 -0.136 0.000 0.930 344 E CA -0.418 55.937 56.400 -0.076 0.000 0.770 344 E CB 1.098 30.748 29.700 -0.082 0.000 1.104 344 E HN 0.738 nan 8.360 nan 0.000 0.403 345 I N 2.584 123.083 120.570 -0.118 0.000 2.478 345 I HA 0.269 4.440 4.170 0.002 0.000 0.287 345 I C 0.820 176.718 176.117 -0.366 0.000 1.042 345 I CA -0.788 60.309 61.300 -0.338 0.000 1.067 345 I CB 1.965 39.715 38.000 -0.416 0.000 1.233 345 I HN 0.784 nan 8.210 nan 0.000 0.431 346 G N 4.208 112.801 108.800 -0.345 0.000 2.341 346 G HA2 -0.149 3.812 3.960 0.002 0.000 0.292 346 G HA3 -0.149 3.812 3.960 0.002 0.000 0.292 346 G C 1.027 175.984 174.900 0.095 0.000 1.021 346 G CA 0.823 45.909 45.100 -0.022 0.000 0.905 346 G HN 1.589 nan 8.290 nan 0.000 0.508 347 G N -2.172 106.634 108.800 0.010 0.000 2.179 347 G HA2 -0.242 3.719 3.960 0.002 0.000 0.260 347 G HA3 -0.242 3.719 3.960 0.002 0.000 0.260 347 G C 0.466 175.327 174.900 -0.066 0.000 0.977 347 G CA 0.601 45.708 45.100 0.012 0.000 0.641 347 G HN 1.269 nan 8.290 nan 0.000 0.533 348 L N 0.266 121.398 121.223 -0.152 0.000 2.379 348 L HA 0.664 5.005 4.340 0.002 0.000 0.269 348 L C 0.334 176.982 176.870 -0.371 0.000 1.084 348 L CA -0.618 54.015 54.840 -0.345 0.000 0.802 348 L CB 1.285 43.036 42.059 -0.513 0.000 1.175 348 L HN 0.155 nan 8.230 nan 0.000 0.448 349 E N 1.840 121.718 120.200 -0.536 0.000 2.199 349 E HA 0.380 4.731 4.350 0.002 0.000 0.265 349 E C -1.582 174.690 176.600 -0.546 0.000 0.882 349 E CA -0.406 55.773 56.400 -0.369 0.000 0.759 349 E CB 1.835 31.422 29.700 -0.187 0.000 1.148 349 E HN 0.257 nan 8.360 nan 0.000 0.412 350 F N 1.977 121.907 119.950 -0.034 0.000 2.311 350 F HA 0.116 4.644 4.527 0.002 0.000 0.371 350 F C 1.457 177.303 175.800 0.076 0.000 1.083 350 F CA -0.520 57.489 58.000 0.015 0.000 1.113 350 F CB 1.150 40.142 39.000 -0.012 0.000 1.349 350 F HN 0.426 nan 8.300 nan 0.000 0.470 351 S N 1.231 117.039 115.700 0.181 0.000 2.481 351 S HA 0.199 4.670 4.470 0.002 0.000 0.231 351 S C 0.837 175.570 174.600 0.221 0.000 0.996 351 S CA 0.362 58.663 58.200 0.168 0.000 0.942 351 S CB 0.063 63.338 63.200 0.125 0.000 0.768 351 S HN 0.489 nan 8.310 nan 0.000 0.520 352 A N 0.539 123.536 122.820 0.295 0.000 2.466 352 A HA 0.828 5.149 4.320 0.002 0.000 0.291 352 A C -0.181 177.664 177.584 0.435 0.000 1.234 352 A CA -0.197 52.044 52.037 0.340 0.000 0.752 352 A CB 0.886 20.064 19.000 0.296 0.000 1.153 352 A HN 0.943 nan 8.150 nan 0.000 0.458 353 A N 4.164 127.187 122.820 0.339 0.000 3.422 353 A HA 0.642 4.963 4.320 0.002 0.000 0.271 353 A C -3.044 174.704 177.584 0.275 0.000 1.104 353 A CA -0.961 51.241 52.037 0.275 0.000 0.899 353 A CB 0.441 19.605 19.000 0.273 0.000 1.309 353 A HN 0.499 nan 8.150 nan 0.000 0.580 354 P HA 0.516 nan 4.420 nan 0.000 0.271 354 P C -0.761 176.564 177.300 0.041 0.000 1.218 354 P CA 0.241 63.311 63.100 -0.051 0.000 0.780 354 P CB 0.477 32.097 31.700 -0.134 0.000 0.901 355 F N -0.821 119.076 119.950 -0.087 0.000 2.613 355 F HA 0.788 5.316 4.527 0.002 0.000 0.314 355 F C -0.630 175.107 175.800 -0.106 0.000 1.075 355 F CA -1.131 56.834 58.000 -0.058 0.000 0.945 355 F CB 1.582 40.438 39.000 -0.240 0.000 1.310 355 F HN 0.412 nan 8.300 nan 0.000 0.467 356 S N 0.005 115.807 115.700 0.170 0.000 2.556 356 S HA 0.947 5.418 4.470 0.002 0.000 0.271 356 S C -0.756 173.806 174.600 -0.063 0.000 1.135 356 S CA -0.185 58.038 58.200 0.037 0.000 0.858 356 S CB 1.505 64.798 63.200 0.155 0.000 1.114 356 S HN 1.470 nan 8.310 nan 0.000 0.468 357 G N -0.048 108.660 108.800 -0.153 0.000 3.366 357 G HA2 0.739 4.700 3.960 0.002 0.000 0.179 357 G HA3 0.739 4.700 3.960 0.002 0.000 0.179 357 G C -1.454 173.436 174.900 -0.017 0.000 1.143 357 G CA -0.330 44.609 45.100 -0.269 0.000 0.810 357 G HN 1.098 nan 8.290 nan 0.000 0.697 358 W N -1.547 119.756 121.300 0.004 0.000 3.032 358 W HA 0.820 5.481 4.660 0.002 0.000 0.341 358 W C -1.629 174.887 176.519 -0.005 0.000 1.202 358 W CA -2.129 55.230 57.345 0.023 0.000 1.132 358 W CB 0.429 29.953 29.460 0.107 0.000 1.465 358 W HN 0.384 nan 8.180 nan 0.000 0.576 359 Y N 2.398 122.905 120.300 0.345 0.000 2.336 359 Y HA 0.274 4.825 4.550 0.002 0.000 0.331 359 Y C 0.863 176.849 175.900 0.144 0.000 1.211 359 Y CA -0.646 57.538 58.100 0.139 0.000 1.346 359 Y CB 1.113 39.565 38.460 -0.013 0.000 1.271 359 Y HN 0.394 nan 8.280 nan 0.000 0.538 360 M N 2.272 122.036 119.600 0.273 0.000 2.157 360 M HA 0.173 4.654 4.480 0.002 0.000 0.354 360 M C 1.031 177.336 176.300 0.009 0.000 1.170 360 M CA -0.254 55.131 55.300 0.142 0.000 1.060 360 M CB 1.024 33.684 32.600 0.100 0.000 1.615 360 M HN 0.870 nan 8.290 nan 0.000 0.460 361 S N 1.388 117.050 115.700 -0.064 0.000 2.407 361 S HA -0.203 4.268 4.470 0.002 0.000 0.235 361 S C 1.537 176.002 174.600 -0.225 0.000 1.036 361 S CA 2.171 60.248 58.200 -0.204 0.000 1.013 361 S CB -1.358 61.758 63.200 -0.140 0.000 0.820 361 S HN 0.926 nan 8.310 nan 0.000 0.476 362 T N 0.385 114.841 114.554 -0.164 0.000 2.915 362 T HA -0.052 4.299 4.350 0.002 0.000 0.269 362 T C 1.554 176.107 174.700 -0.244 0.000 1.071 362 T CA 1.229 63.187 62.100 -0.237 0.000 1.132 362 T CB -0.615 68.072 68.868 -0.302 0.000 0.878 362 T HN 0.611 nan 8.240 nan 0.000 0.479 363 E N 1.012 121.093 120.200 -0.199 0.000 2.085 363 E HA -0.063 4.288 4.350 0.002 0.000 0.194 363 E C 2.080 178.440 176.600 -0.399 0.000 0.994 363 E CA 1.480 57.764 56.400 -0.193 0.000 0.801 363 E CB -0.334 29.373 29.700 0.013 0.000 0.743 363 E HN 0.602 nan 8.360 nan 0.000 0.453 364 I N 0.144 120.347 120.570 -0.611 0.000 2.385 364 I HA -0.039 4.132 4.170 0.002 0.000 0.244 364 I C 2.594 178.382 176.117 -0.548 0.000 1.089 364 I CA 0.859 61.632 61.300 -0.878 0.000 1.410 364 I CB -0.502 36.850 38.000 -1.081 0.000 1.117 364 I HN 0.107 nan 8.210 nan 0.000 0.429 365 G N 0.257 108.828 108.800 -0.382 0.000 2.432 365 G HA2 -0.158 3.803 3.960 0.002 0.000 0.219 365 G HA3 -0.158 3.803 3.960 0.002 0.000 0.219 365 G C 1.586 176.377 174.900 -0.183 0.000 1.135 365 G CA 1.512 46.476 45.100 -0.226 0.000 0.767 365 G HN 0.295 nan 8.290 nan 0.000 0.550 366 T N -0.159 114.264 114.554 -0.219 0.000 3.146 366 T HA 0.110 4.461 4.350 0.002 0.000 0.235 366 T C 2.499 177.093 174.700 -0.178 0.000 0.985 366 T CA 0.133 62.124 62.100 -0.182 0.000 1.265 366 T CB 0.063 68.806 68.868 -0.208 0.000 0.946 366 T HN -0.005 nan 8.240 nan 0.000 0.418 367 R N 2.216 122.593 120.500 -0.205 0.000 2.070 367 R HA 0.080 4.421 4.340 0.002 0.000 0.232 367 R C 2.095 178.285 176.300 -0.183 0.000 1.138 367 R CA 1.255 57.245 56.100 -0.183 0.000 0.936 367 R CB -1.218 28.980 30.300 -0.170 0.000 0.839 367 R HN 0.338 nan 8.270 nan 0.000 0.429 368 N N 0.832 119.376 118.700 -0.261 0.000 2.188 368 N HA -0.066 4.675 4.740 0.002 0.000 0.184 368 N C 1.983 177.436 175.510 -0.096 0.000 1.018 368 N CA 0.984 53.887 53.050 -0.245 0.000 0.858 368 N CB -0.158 37.874 38.487 -0.758 0.000 0.989 368 N HN 0.203 nan 8.380 nan 0.000 0.426 369 L N -0.887 120.233 121.223 -0.172 0.000 2.298 369 L HA 0.090 4.431 4.340 0.002 0.000 0.209 369 L C 1.565 178.462 176.870 0.046 0.000 1.084 369 L CA 0.411 55.239 54.840 -0.021 0.000 0.816 369 L CB 0.177 42.196 42.059 -0.067 0.000 0.967 369 L HN 0.140 nan 8.230 nan 0.000 0.460 370 C N -1.708 117.579 119.300 -0.022 0.000 2.935 370 C HA 0.152 4.613 4.460 0.002 0.000 0.308 370 C C 0.731 175.704 174.990 -0.028 0.000 1.263 370 C CA -0.908 58.106 59.018 -0.006 0.000 1.738 370 C CB -0.223 27.500 27.740 -0.028 0.000 2.237 370 C HN 0.308 nan 8.230 nan 0.000 0.600 371 D N 2.643 122.992 120.400 -0.086 0.000 2.571 371 D HA 0.024 4.666 4.640 0.002 0.000 0.231 371 D C -1.435 174.812 176.300 -0.089 0.000 1.133 371 D CA -0.797 53.119 54.000 -0.140 0.000 0.862 371 D CB 0.529 41.101 40.800 -0.380 0.000 1.179 371 D HN 0.200 nan 8.370 nan 0.000 0.474 372 P HA -0.099 nan 4.420 nan 0.000 0.223 372 P C 0.701 178.055 177.300 0.092 0.000 1.151 372 P CA 1.056 64.201 63.100 0.076 0.000 0.787 372 P CB -0.012 31.758 31.700 0.116 0.000 0.788 373 H N -2.329 116.753 119.070 0.020 0.000 2.517 373 H HA 0.344 4.901 4.556 0.002 0.000 0.282 373 H C 0.771 176.109 175.328 0.016 0.000 1.023 373 H CA -0.203 55.854 56.048 0.015 0.000 1.169 373 H CB 0.064 29.834 29.762 0.014 0.000 1.454 373 H HN -0.055 nan 8.280 nan 0.000 0.556 374 R N -0.050 120.315 120.500 -0.224 0.000 2.893 374 R HA 0.174 4.515 4.340 0.002 0.000 0.159 374 R C 1.091 177.358 176.300 -0.056 0.000 1.366 374 R CA -0.712 55.318 56.100 -0.117 0.000 0.929 374 R CB -0.839 29.418 30.300 -0.072 0.000 1.796 374 R HN 0.105 nan 8.270 nan 0.000 0.464 375 Y N 1.631 121.946 120.300 0.025 0.000 2.421 375 Y HA -0.038 4.513 4.550 0.002 0.000 0.292 375 Y C 0.752 176.675 175.900 0.039 0.000 1.136 375 Y CA 1.268 59.400 58.100 0.052 0.000 1.255 375 Y CB -0.117 38.416 38.460 0.122 0.000 0.991 375 Y HN 0.537 nan 8.280 nan 0.000 0.552 376 N N 1.009 119.801 118.700 0.153 0.000 2.696 376 N HA -0.221 4.520 4.740 0.002 0.000 0.256 376 N C 0.379 175.965 175.510 0.126 0.000 1.031 376 N CA 0.463 53.574 53.050 0.102 0.000 0.730 376 N CB -1.074 37.455 38.487 0.070 0.000 0.894 376 N HN 0.644 nan 8.380 nan 0.000 0.544 377 I N -3.071 117.583 120.570 0.139 0.000 3.883 377 I HA 0.036 4.207 4.170 0.002 0.000 0.326 377 I C 1.701 177.902 176.117 0.141 0.000 1.283 377 I CA -0.475 60.905 61.300 0.133 0.000 1.161 377 I CB 0.007 38.085 38.000 0.131 0.000 1.012 377 I HN 0.080 nan 8.210 nan 0.000 0.421 378 L N 1.744 123.065 121.223 0.164 0.000 1.989 378 L HA -0.195 4.147 4.340 0.002 0.000 0.211 378 L C 2.581 179.641 176.870 0.318 0.000 1.071 378 L CA 2.096 57.074 54.840 0.230 0.000 0.749 378 L CB -1.030 41.158 42.059 0.215 0.000 0.890 378 L HN 0.501 nan 8.230 nan 0.000 0.431 379 E N -0.895 119.480 120.200 0.291 0.000 2.031 379 E HA -0.241 4.110 4.350 0.002 0.000 0.193 379 E C 1.814 178.424 176.600 0.017 0.000 0.994 379 E CA 1.439 57.920 56.400 0.135 0.000 0.800 379 E CB 0.011 29.741 29.700 0.050 0.000 0.752 379 E HN 0.448 nan 8.360 nan 0.000 0.447 380 D N 0.066 120.482 120.400 0.026 0.000 2.126 380 D HA -0.192 4.449 4.640 0.002 0.000 0.190 380 D C 2.071 178.348 176.300 -0.039 0.000 1.001 380 D CA 1.511 55.498 54.000 -0.021 0.000 0.841 380 D CB -0.360 40.441 40.800 0.002 0.000 0.949 380 D HN 0.138 nan 8.370 nan 0.000 0.446 381 V N 1.368 121.313 119.914 0.052 0.000 2.343 381 V HA -0.225 3.896 4.120 0.002 0.000 0.247 381 V C 2.546 178.686 176.094 0.077 0.000 1.051 381 V CA 1.812 64.181 62.300 0.116 0.000 1.036 381 V CB -0.782 31.193 31.823 0.253 0.000 0.654 381 V HN 0.201 nan 8.190 nan 0.000 0.451 382 A N -0.497 122.392 122.820 0.114 0.000 1.933 382 A HA -0.138 4.183 4.320 0.002 0.000 0.218 382 A C 2.393 179.931 177.584 -0.078 0.000 1.175 382 A CA 1.897 53.997 52.037 0.105 0.000 0.628 382 A CB -0.580 18.574 19.000 0.257 0.000 0.814 382 A HN 0.328 nan 8.150 nan 0.000 0.444 383 V N -0.891 118.928 119.914 -0.158 0.000 2.358 383 V HA -0.288 3.833 4.120 0.002 0.000 0.246 383 V C 2.596 178.509 176.094 -0.303 0.000 1.047 383 V CA 1.994 64.163 62.300 -0.219 0.000 1.035 383 V CB -0.856 30.845 31.823 -0.204 0.000 0.658 383 V HN 0.713 nan 8.190 nan 0.000 0.452 384 C N -0.390 118.654 119.300 -0.426 0.000 2.410 384 C HA -0.165 4.296 4.460 0.002 0.000 0.281 384 C C 2.532 176.981 174.990 -0.902 0.000 1.318 384 C CA 1.023 59.506 59.018 -0.892 0.000 1.776 384 C CB -1.100 25.823 27.740 -1.360 0.000 1.942 384 C HN 0.526 nan 8.230 nan 0.000 0.508 385 M N 0.110 119.488 119.600 -0.370 0.000 2.561 385 M HA 0.052 4.533 4.480 0.002 0.000 0.238 385 M C 0.551 176.819 176.300 -0.053 0.000 1.131 385 M CA 0.588 55.864 55.300 -0.040 0.000 1.046 385 M CB -0.416 32.276 32.600 0.153 0.000 1.532 385 M HN 0.232 nan 8.290 nan 0.000 0.497 386 D N 1.769 122.082 120.400 -0.144 0.000 2.686 386 D HA -0.177 4.464 4.640 0.002 0.000 0.235 386 D C -0.907 175.357 176.300 -0.061 0.000 1.160 386 D CA 0.531 54.466 54.000 -0.109 0.000 0.645 386 D CB -0.818 39.928 40.800 -0.089 0.000 1.039 386 D HN 0.337 nan 8.370 nan 0.000 0.423 387 L N -0.021 121.170 121.223 -0.054 0.000 2.421 387 L HA 0.310 4.651 4.340 0.002 0.000 0.263 387 L C 0.973 177.791 176.870 -0.086 0.000 1.122 387 L CA -0.782 54.053 54.840 -0.009 0.000 0.804 387 L CB 0.582 42.698 42.059 0.095 0.000 1.150 387 L HN 0.032 nan 8.230 nan 0.000 0.457 388 D N 0.368 120.744 120.400 -0.040 0.000 2.367 388 D HA -0.037 4.604 4.640 0.002 0.000 0.255 388 D C 0.803 176.971 176.300 -0.220 0.000 1.300 388 D CA 0.270 54.221 54.000 -0.083 0.000 0.959 388 D CB 0.828 41.627 40.800 -0.002 0.000 1.064 388 D HN 0.472 nan 8.370 nan 0.000 0.509 389 T N 3.065 117.346 114.554 -0.456 0.000 3.129 389 T HA 0.059 4.410 4.350 0.002 0.000 0.251 389 T C 1.597 175.983 174.700 -0.523 0.000 1.117 389 T CA 0.405 61.911 62.100 -0.991 0.000 1.034 389 T CB -0.009 68.275 68.868 -0.972 0.000 0.968 389 T HN 0.333 nan 8.240 nan 0.000 0.526 390 R N 0.133 120.504 120.500 -0.215 0.000 2.127 390 R HA 0.134 4.475 4.340 0.002 0.000 0.217 390 R C 0.982 177.306 176.300 0.040 0.000 1.074 390 R CA 0.627 56.681 56.100 -0.077 0.000 0.991 390 R CB 0.084 30.352 30.300 -0.053 0.000 0.895 390 R HN 0.191 nan 8.270 nan 0.000 0.450 391 T N -1.057 113.567 114.554 0.116 0.000 2.906 391 T HA 0.133 4.484 4.350 0.002 0.000 0.295 391 T C 1.102 175.987 174.700 0.308 0.000 1.061 391 T CA -0.603 61.600 62.100 0.172 0.000 1.000 391 T CB 1.896 70.826 68.868 0.104 0.000 1.103 391 T HN 0.220 nan 8.240 nan 0.000 0.486 392 T N 0.374 115.057 114.554 0.214 0.000 2.951 392 T HA -0.066 4.285 4.350 0.002 0.000 0.268 392 T C 2.025 176.768 174.700 0.071 0.000 1.073 392 T CA 1.473 63.651 62.100 0.131 0.000 1.134 392 T CB -0.568 68.328 68.868 0.048 0.000 0.884 392 T HN 0.612 nan 8.240 nan 0.000 0.479 393 S N 2.284 118.036 115.700 0.087 0.000 2.481 393 S HA -0.071 4.401 4.470 0.002 0.000 0.231 393 S C 2.212 176.857 174.600 0.074 0.000 0.996 393 S CA 0.829 59.063 58.200 0.058 0.000 0.942 393 S CB -0.795 62.434 63.200 0.049 0.000 0.768 393 S HN 0.752 nan 8.310 nan 0.000 0.520 394 S N 2.061 117.841 115.700 0.133 0.000 2.474 394 S HA 0.095 4.567 4.470 0.002 0.000 0.235 394 S C 1.038 175.717 174.600 0.133 0.000 0.997 394 S CA 0.553 58.842 58.200 0.149 0.000 0.949 394 S CB -1.013 62.317 63.200 0.217 0.000 0.766 394 S HN 0.628 nan 8.310 nan 0.000 0.517 395 L N 0.364 121.627 121.223 0.066 0.000 3.865 395 L HA -0.175 4.166 4.340 0.002 0.000 0.408 395 L C 1.620 178.474 176.870 -0.025 0.000 1.209 395 L CA 0.715 55.528 54.840 -0.045 0.000 0.940 395 L CB -2.597 39.452 42.059 -0.017 0.000 1.971 395 L HN 0.749 nan 8.230 nan 0.000 0.899 396 W N 0.110 121.419 121.300 0.016 0.000 2.363 396 W HA -0.163 4.498 4.660 0.001 0.000 0.296 396 W C 1.726 178.260 176.519 0.024 0.000 1.212 396 W CA 1.371 58.728 57.345 0.020 0.000 1.260 396 W CB -0.727 28.741 29.460 0.012 0.000 1.131 396 W HN 0.278 nan 8.180 nan 0.000 0.530 397 K N 1.094 121.003 120.400 -0.818 0.000 2.026 397 K HA -0.180 4.141 4.320 0.002 0.000 0.208 397 K C 1.533 177.980 176.600 -0.255 0.000 1.048 397 K CA 2.471 58.335 56.287 -0.706 0.000 0.929 397 K CB -0.400 31.527 32.500 -0.955 0.000 0.713 397 K HN 0.080 nan 8.250 nan 0.000 0.439 398 D N 0.513 120.788 120.400 -0.209 0.000 2.117 398 D HA -0.108 4.533 4.640 0.002 0.000 0.198 398 D C 1.700 177.986 176.300 -0.023 0.000 0.982 398 D CA 1.136 55.076 54.000 -0.100 0.000 0.828 398 D CB 0.057 40.807 40.800 -0.084 0.000 0.967 398 D HN 0.114 nan 8.370 nan 0.000 0.464 399 K N 0.403 120.815 120.400 0.019 0.000 2.057 399 K HA 0.014 4.335 4.320 0.002 0.000 0.206 399 K C 2.182 178.845 176.600 0.106 0.000 1.050 399 K CA 1.073 57.404 56.287 0.074 0.000 0.935 399 K CB -0.106 32.459 32.500 0.108 0.000 0.715 399 K HN 0.082 nan 8.250 nan 0.000 0.439 400 A N 1.422 124.325 122.820 0.138 0.000 1.930 400 A HA -0.067 4.254 4.320 0.002 0.000 0.217 400 A C 2.342 180.006 177.584 0.134 0.000 1.175 400 A CA 1.661 53.807 52.037 0.182 0.000 0.627 400 A CB -0.598 18.551 19.000 0.249 0.000 0.815 400 A HN 0.323 nan 8.150 nan 0.000 0.443 401 A N -0.522 122.336 122.820 0.063 0.000 1.940 401 A HA -0.022 4.299 4.320 0.002 0.000 0.219 401 A C 2.193 179.793 177.584 0.027 0.000 1.176 401 A CA 1.830 53.881 52.037 0.024 0.000 0.631 401 A CB -0.800 18.177 19.000 -0.039 0.000 0.814 401 A HN 0.377 nan 8.150 nan 0.000 0.446 402 V N 0.098 120.037 119.914 0.041 0.000 2.453 402 V HA -0.158 3.963 4.120 0.002 0.000 0.247 402 V C 2.490 178.625 176.094 0.067 0.000 1.048 402 V CA 1.955 64.284 62.300 0.048 0.000 1.049 402 V CB -0.603 31.253 31.823 0.056 0.000 0.672 402 V HN 0.497 nan 8.190 nan 0.000 0.457 403 E N 0.070 120.333 120.200 0.105 0.000 2.106 403 E HA -0.101 4.251 4.350 0.002 0.000 0.192 403 E C 2.114 178.766 176.600 0.087 0.000 0.984 403 E CA 1.130 57.618 56.400 0.147 0.000 0.806 403 E CB -0.236 29.537 29.700 0.122 0.000 0.750 403 E HN 0.581 nan 8.360 nan 0.000 0.458 404 I N 1.218 121.859 120.570 0.118 0.000 2.252 404 I HA -0.266 3.905 4.170 0.002 0.000 0.245 404 I C 1.732 177.853 176.117 0.007 0.000 1.102 404 I CA 1.017 62.395 61.300 0.129 0.000 1.385 404 I CB -0.337 37.781 38.000 0.197 0.000 1.064 404 I HN 0.030 nan 8.210 nan 0.000 0.414 405 N N 0.738 119.430 118.700 -0.013 0.000 2.166 405 N HA -0.189 4.552 4.740 0.002 0.000 0.186 405 N C 1.706 177.184 175.510 -0.053 0.000 1.019 405 N CA 0.968 53.987 53.050 -0.051 0.000 0.856 405 N CB -0.221 38.239 38.487 -0.045 0.000 0.993 405 N HN 0.149 nan 8.380 nan 0.000 0.426 406 L N 0.750 121.942 121.223 -0.052 0.000 2.046 406 L HA -0.025 4.316 4.340 0.002 0.000 0.208 406 L C 2.045 178.799 176.870 -0.193 0.000 1.077 406 L CA 1.424 56.196 54.840 -0.113 0.000 0.747 406 L CB -0.856 41.117 42.059 -0.142 0.000 0.896 406 L HN 0.172 nan 8.230 nan 0.000 0.432 407 A N -1.360 121.299 122.820 -0.269 0.000 1.940 407 A HA -0.169 4.152 4.320 0.002 0.000 0.219 407 A C 2.283 179.807 177.584 -0.101 0.000 1.176 407 A CA 2.004 53.828 52.037 -0.356 0.000 0.631 407 A CB -1.061 17.424 19.000 -0.859 0.000 0.814 407 A HN 0.301 nan 8.150 nan 0.000 0.446 408 V N -0.171 119.707 119.914 -0.061 0.000 2.295 408 V HA -0.247 3.874 4.120 0.002 0.000 0.246 408 V C 2.568 178.672 176.094 0.017 0.000 1.049 408 V CA 1.957 64.252 62.300 -0.009 0.000 1.024 408 V CB -0.693 31.039 31.823 -0.152 0.000 0.648 408 V HN 0.572 nan 8.190 nan 0.000 0.447 409 L N -0.725 120.477 121.223 -0.035 0.000 1.994 409 L HA -0.220 4.121 4.340 0.002 0.000 0.208 409 L C 2.607 179.511 176.870 0.057 0.000 1.071 409 L CA 2.215 57.050 54.840 -0.008 0.000 0.745 409 L CB -0.781 41.267 42.059 -0.018 0.000 0.892 409 L HN 0.454 nan 8.230 nan 0.000 0.431 410 H N -0.302 118.729 119.070 -0.065 0.000 2.289 410 H HA -0.184 4.373 4.556 0.002 0.000 0.296 410 H C 2.370 177.689 175.328 -0.016 0.000 1.091 410 H CA 2.173 58.173 56.048 -0.080 0.000 1.274 410 H CB -0.041 29.607 29.762 -0.191 0.000 1.364 410 H HN 0.185 nan 8.280 nan 0.000 0.490 411 S N -0.232 115.482 115.700 0.023 0.000 2.359 411 S HA -0.159 4.312 4.470 0.002 0.000 0.224 411 S C 1.981 176.593 174.600 0.019 0.000 1.035 411 S CA 1.386 59.591 58.200 0.008 0.000 1.018 411 S CB -0.566 62.707 63.200 0.120 0.000 0.876 411 S HN 0.330 nan 8.310 nan 0.000 0.448 412 F N 1.776 121.683 119.950 -0.073 0.000 2.126 412 F HA -0.125 4.404 4.527 0.002 0.000 0.299 412 F C 2.693 178.442 175.800 -0.085 0.000 1.096 412 F CA 1.140 59.111 58.000 -0.049 0.000 1.255 412 F CB -0.734 38.260 39.000 -0.010 0.000 0.997 412 F HN 0.191 nan 8.300 nan 0.000 0.479 413 Q N -0.566 119.266 119.800 0.053 0.000 2.124 413 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 413 Q C 2.203 178.131 176.000 -0.121 0.000 0.977 413 Q CA 1.223 56.999 55.803 -0.045 0.000 0.850 413 Q CB -0.358 28.340 28.738 -0.068 0.000 0.901 413 Q HN 0.353 nan 8.270 nan 0.000 0.429 414 L N -0.404 120.693 121.223 -0.210 0.000 2.109 414 L HA -0.022 4.319 4.340 0.002 0.000 0.207 414 L C 1.737 178.521 176.870 -0.143 0.000 1.086 414 L CA 1.523 56.230 54.840 -0.221 0.000 0.760 414 L CB -0.257 41.606 42.059 -0.327 0.000 0.910 414 L HN 0.116 nan 8.230 nan 0.000 0.437 415 A N -1.646 121.089 122.820 -0.141 0.000 2.278 415 A HA 0.063 4.384 4.320 0.002 0.000 0.212 415 A C 0.675 178.190 177.584 -0.113 0.000 1.213 415 A CA -0.090 51.865 52.037 -0.136 0.000 0.840 415 A CB -0.272 18.612 19.000 -0.194 0.000 0.866 415 A HN 0.320 nan 8.150 nan 0.000 0.489 416 K N -0.878 119.469 120.400 -0.089 0.000 3.150 416 K HA -0.128 4.193 4.320 0.002 0.000 0.267 416 K C -0.669 175.897 176.600 -0.056 0.000 1.028 416 K CA 0.772 57.020 56.287 -0.066 0.000 0.753 416 K CB -2.493 29.969 32.500 -0.063 0.000 1.288 416 K HN 0.303 nan 8.250 nan 0.000 0.473 417 V N 1.010 120.901 119.914 -0.037 0.000 2.495 417 V HA 0.209 4.330 4.120 0.002 0.000 0.298 417 V C 0.714 176.894 176.094 0.143 0.000 1.031 417 V CA -0.773 61.535 62.300 0.014 0.000 0.871 417 V CB 2.104 33.867 31.823 -0.100 0.000 0.988 417 V HN 0.284 nan 8.190 nan 0.000 0.432 418 T N 6.122 120.717 114.554 0.068 0.000 2.908 418 T HA 0.445 4.796 4.350 0.002 0.000 0.301 418 T C -0.260 174.508 174.700 0.113 0.000 1.019 418 T CA 0.743 62.802 62.100 -0.069 0.000 1.152 418 T CB 0.225 68.874 68.868 -0.365 0.000 0.966 418 T HN 0.551 nan 8.240 nan 0.000 0.540 419 I N 2.281 122.859 120.570 0.013 0.000 3.004 419 I HA 0.672 4.844 4.170 0.002 0.000 0.305 419 I C -1.546 174.601 176.117 0.049 0.000 1.312 419 I CA -0.984 60.360 61.300 0.074 0.000 0.992 419 I CB 2.096 40.053 38.000 -0.072 0.000 1.282 419 I HN 0.458 nan 8.210 nan 0.000 0.449 420 V N 4.446 124.452 119.914 0.154 0.000 2.709 420 V HA 0.516 4.637 4.120 0.002 0.000 0.308 420 V C -1.273 174.875 176.094 0.089 0.000 1.062 420 V CA -0.305 62.081 62.300 0.142 0.000 0.901 420 V CB 2.156 34.149 31.823 0.283 0.000 1.003 420 V HN 0.888 nan 8.190 nan 0.000 0.425 421 D N 3.806 124.234 120.400 0.047 0.000 2.383 421 D HA 0.203 4.844 4.640 0.002 0.000 0.248 421 D C 1.178 177.466 176.300 -0.020 0.000 1.170 421 D CA 0.162 54.172 54.000 0.016 0.000 0.977 421 D CB 0.484 41.263 40.800 -0.035 0.000 1.120 421 D HN 0.726 nan 8.370 nan 0.000 0.481 422 H N -0.501 118.483 119.070 -0.144 0.000 2.495 422 H HA -0.075 4.482 4.556 0.002 0.000 0.287 422 H C 0.891 176.099 175.328 -0.201 0.000 1.033 422 H CA 1.028 56.961 56.048 -0.192 0.000 1.307 422 H CB -0.460 29.140 29.762 -0.270 0.000 1.401 422 H HN 0.500 nan 8.280 nan 0.000 0.555 423 H N 1.334 120.195 119.070 -0.348 0.000 2.307 423 H HA 0.150 4.707 4.556 0.002 0.000 0.303 423 H C 2.529 177.833 175.328 -0.041 0.000 1.073 423 H CA 1.287 57.234 56.048 -0.168 0.000 1.338 423 H CB -0.385 29.250 29.762 -0.211 0.000 1.389 423 H HN 0.480 nan 8.280 nan 0.000 0.503 424 A N 1.561 124.429 122.820 0.081 0.000 1.908 424 A HA -0.131 4.190 4.320 0.002 0.000 0.218 424 A C 2.698 180.351 177.584 0.115 0.000 1.181 424 A CA 1.989 54.081 52.037 0.090 0.000 0.627 424 A CB -0.869 18.177 19.000 0.076 0.000 0.818 424 A HN 0.446 nan 8.150 nan 0.000 0.445 425 A N -0.349 122.537 122.820 0.111 0.000 1.873 425 A HA -0.096 4.225 4.320 0.002 0.000 0.215 425 A C 2.475 180.157 177.584 0.163 0.000 1.186 425 A CA 2.604 54.727 52.037 0.143 0.000 0.616 425 A CB -1.426 17.648 19.000 0.124 0.000 0.823 425 A HN 0.792 nan 8.150 nan 0.000 0.442 426 T N -2.708 111.928 114.554 0.136 0.000 2.821 426 T HA -0.078 4.274 4.350 0.002 0.000 0.267 426 T C 1.693 176.527 174.700 0.223 0.000 1.046 426 T CA 1.372 63.581 62.100 0.182 0.000 1.139 426 T CB -0.739 68.207 68.868 0.129 0.000 0.871 426 T HN 0.042 nan 8.240 nan 0.000 0.454 427 V N 2.732 122.749 119.914 0.173 0.000 2.332 427 V HA -0.175 3.946 4.120 0.002 0.000 0.248 427 V C 3.216 179.403 176.094 0.155 0.000 1.055 427 V CA 2.190 64.581 62.300 0.152 0.000 1.038 427 V CB -0.943 30.950 31.823 0.117 0.000 0.651 427 V HN 0.809 nan 8.190 nan 0.000 0.450 428 S N -0.569 115.234 115.700 0.171 0.000 2.428 428 S HA -0.182 4.289 4.470 0.002 0.000 0.230 428 S C 1.956 176.688 174.600 0.219 0.000 1.014 428 S CA 1.267 59.569 58.200 0.171 0.000 0.957 428 S CB -0.629 62.672 63.200 0.169 0.000 0.784 428 S HN 0.499 nan 8.310 nan 0.000 0.499 429 F N 2.388 122.407 119.950 0.116 0.000 2.186 429 F HA 0.082 4.610 4.527 0.002 0.000 0.299 429 F C 2.257 178.152 175.800 0.157 0.000 1.090 429 F CA 1.263 59.347 58.000 0.140 0.000 1.307 429 F CB -0.360 38.703 39.000 0.105 0.000 1.019 429 F HN 0.119 nan 8.300 nan 0.000 0.489 430 M N 0.142 119.809 119.600 0.112 0.000 2.108 430 M HA -0.214 4.267 4.480 0.002 0.000 0.261 430 M C 2.214 178.488 176.300 -0.042 0.000 1.066 430 M CA 1.678 56.986 55.300 0.015 0.000 1.107 430 M CB -1.289 31.372 32.600 0.100 0.000 1.356 430 M HN 0.103 nan 8.290 nan 0.000 0.406 431 K N -0.338 120.072 120.400 0.016 0.000 2.057 431 K HA -0.203 4.118 4.320 0.002 0.000 0.207 431 K C 1.965 178.552 176.600 -0.023 0.000 1.049 431 K CA 1.730 58.023 56.287 0.011 0.000 0.931 431 K CB -0.523 32.008 32.500 0.052 0.000 0.714 431 K HN 0.346 nan 8.250 nan 0.000 0.440 432 H N 0.242 119.235 119.070 -0.130 0.000 2.290 432 H HA -0.065 4.492 4.556 0.002 0.000 0.298 432 H C 1.705 176.873 175.328 -0.267 0.000 1.087 432 H CA 2.394 58.338 56.048 -0.174 0.000 1.291 432 H CB -0.307 29.345 29.762 -0.183 0.000 1.369 432 H HN 0.178 nan 8.280 nan 0.000 0.492 433 L N -0.189 120.717 121.223 -0.528 0.000 2.051 433 L HA -0.239 4.102 4.340 0.002 0.000 0.214 433 L C 2.370 179.080 176.870 -0.266 0.000 1.076 433 L CA 1.974 56.551 54.840 -0.438 0.000 0.758 433 L CB -0.549 41.308 42.059 -0.336 0.000 0.890 433 L HN 0.419 nan 8.230 nan 0.000 0.433 434 D N -0.262 120.029 120.400 -0.182 0.000 2.117 434 D HA -0.187 4.454 4.640 0.002 0.000 0.197 434 D C 1.932 178.162 176.300 -0.118 0.000 0.987 434 D CA 1.200 55.132 54.000 -0.113 0.000 0.829 434 D CB 0.075 40.837 40.800 -0.063 0.000 0.961 434 D HN 0.178 nan 8.370 nan 0.000 0.460 435 N N 0.338 118.956 118.700 -0.137 0.000 2.166 435 N HA -0.115 4.626 4.740 0.002 0.000 0.186 435 N C 1.530 176.961 175.510 -0.131 0.000 1.019 435 N CA 0.782 53.775 53.050 -0.096 0.000 0.856 435 N CB -0.183 38.282 38.487 -0.038 0.000 0.993 435 N HN 0.343 nan 8.380 nan 0.000 0.426 436 E N 0.472 120.512 120.200 -0.267 0.000 2.216 436 E HA -0.114 4.237 4.350 0.002 0.000 0.192 436 E C 1.823 178.332 176.600 -0.152 0.000 0.988 436 E CA 0.397 56.644 56.400 -0.254 0.000 0.834 436 E CB -0.030 29.417 29.700 -0.422 0.000 0.772 436 E HN 0.324 nan 8.360 nan 0.000 0.479 437 Q N 1.694 121.413 119.800 -0.136 0.000 2.020 437 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 437 Q C 1.851 177.814 176.000 -0.061 0.000 0.982 437 Q CA 1.790 57.545 55.803 -0.081 0.000 0.838 437 Q CB 0.011 28.707 28.738 -0.069 0.000 0.899 437 Q HN 0.101 nan 8.270 nan 0.000 0.423 438 K N -0.518 119.847 120.400 -0.057 0.000 2.057 438 K HA -0.096 4.225 4.320 0.002 0.000 0.207 438 K C 2.050 178.629 176.600 -0.035 0.000 1.049 438 K CA 1.274 57.537 56.287 -0.040 0.000 0.931 438 K CB -0.287 32.194 32.500 -0.032 0.000 0.714 438 K HN 0.271 nan 8.250 nan 0.000 0.440 439 A N 1.054 123.852 122.820 -0.037 0.000 1.872 439 A HA -0.061 4.260 4.320 0.002 0.000 0.214 439 A C 1.891 179.457 177.584 -0.029 0.000 1.187 439 A CA 1.206 53.232 52.037 -0.019 0.000 0.614 439 A CB -0.020 18.984 19.000 0.006 0.000 0.826 439 A HN 0.148 nan 8.150 nan 0.000 0.442 440 R N -2.846 117.624 120.500 -0.049 0.000 2.521 440 R HA 0.240 4.581 4.340 0.002 0.000 0.289 440 R C 0.879 177.153 176.300 -0.044 0.000 0.936 440 R CA 0.616 56.690 56.100 -0.045 0.000 1.089 440 R CB 0.788 31.053 30.300 -0.057 0.000 1.348 440 R HN 0.722 nan 8.270 nan 0.000 0.536 441 G N 0.837 109.607 108.800 -0.050 0.000 2.136 441 G HA2 -0.194 3.767 3.960 0.002 0.000 0.242 441 G HA3 -0.194 3.767 3.960 0.002 0.000 0.242 441 G C 0.185 175.070 174.900 -0.024 0.000 0.989 441 G CA 0.081 45.151 45.100 -0.051 0.000 0.682 441 G HN 0.713 nan 8.290 nan 0.000 0.522 442 G N -2.400 106.392 108.800 -0.013 0.000 2.321 442 G HA2 0.539 4.501 3.960 0.002 0.000 0.298 442 G HA3 0.539 4.501 3.960 0.002 0.000 0.298 442 G C -0.913 174.000 174.900 0.022 0.000 1.385 442 G CA 0.302 45.424 45.100 0.037 0.000 0.856 442 G HN 1.829 nan 8.290 nan 0.000 0.584 443 C N 2.118 121.450 119.300 0.053 0.000 2.599 443 C HA 0.776 5.237 4.460 0.002 0.000 0.354 443 C C -2.482 172.502 174.990 -0.009 0.000 1.092 443 C CA -1.388 57.621 59.018 -0.015 0.000 1.280 443 C CB 1.333 29.001 27.740 -0.120 0.000 1.829 443 C HN 0.673 nan 8.230 nan 0.000 0.454 444 P HA 0.430 nan 4.420 nan 0.000 0.271 444 P C -0.743 176.467 177.300 -0.150 0.000 1.226 444 P CA 0.478 63.235 63.100 -0.572 0.000 0.765 444 P CB 1.136 32.196 31.700 -1.067 0.000 0.835 445 A N 2.547 125.350 122.820 -0.028 0.000 2.488 445 A HA 0.449 4.770 4.320 0.002 0.000 0.298 445 A C -1.267 176.390 177.584 0.122 0.000 1.044 445 A CA -0.537 51.572 52.037 0.121 0.000 0.693 445 A CB 1.367 20.560 19.000 0.322 0.000 1.272 445 A HN 0.440 nan 8.150 nan 0.000 0.402 446 D N 1.834 122.297 120.400 0.104 0.000 2.454 446 D HA 0.176 4.817 4.640 0.002 0.000 0.225 446 D C 0.750 177.195 176.300 0.242 0.000 1.081 446 D CA -0.547 53.545 54.000 0.153 0.000 0.864 446 D CB 0.419 41.250 40.800 0.053 0.000 1.040 446 D HN 0.573 nan 8.370 nan 0.000 0.517 447 W N 4.346 125.703 121.300 0.096 0.000 2.321 447 W HA -0.268 4.393 4.660 0.002 0.000 0.306 447 W C 1.877 178.445 176.519 0.081 0.000 1.217 447 W CA 2.343 59.730 57.345 0.071 0.000 1.257 447 W CB 0.031 29.506 29.460 0.025 0.000 1.145 447 W HN 0.561 nan 8.180 nan 0.000 0.509 448 A N -1.289 121.795 122.820 0.440 0.000 2.019 448 A HA -0.180 4.141 4.320 0.002 0.000 0.219 448 A C 1.479 179.109 177.584 0.075 0.000 1.164 448 A CA 1.576 53.790 52.037 0.296 0.000 0.644 448 A CB -1.230 17.988 19.000 0.365 0.000 0.805 448 A HN 0.529 nan 8.150 nan 0.000 0.449 449 W N -0.751 120.520 121.300 -0.050 0.000 2.630 449 W HA 0.172 4.833 4.660 0.002 0.000 0.271 449 W C 1.838 178.248 176.519 -0.181 0.000 1.244 449 W CA -0.057 57.238 57.345 -0.085 0.000 1.353 449 W CB -0.076 29.363 29.460 -0.035 0.000 1.080 449 W HN 0.134 nan 8.180 nan 0.000 0.594 450 I N -0.051 120.487 120.570 -0.054 0.000 2.353 450 I HA -0.090 4.081 4.170 0.002 0.000 0.248 450 I C 0.724 176.654 176.117 -0.312 0.000 1.119 450 I CA 0.796 61.940 61.300 -0.261 0.000 1.417 450 I CB -1.649 36.138 38.000 -0.355 0.000 1.078 450 I HN -0.399 nan 8.210 nan 0.000 0.421 451 V N 3.968 123.607 119.914 -0.459 0.000 2.521 451 V HA 0.093 4.214 4.120 0.002 0.000 0.286 451 V C -1.890 174.037 176.094 -0.278 0.000 1.034 451 V CA -1.086 60.943 62.300 -0.452 0.000 1.045 451 V CB 0.129 31.448 31.823 -0.840 0.000 0.974 451 V HN 0.127 nan 8.190 nan 0.000 0.480 452 P HA 0.146 nan 4.420 nan 0.000 0.270 452 P C -1.888 175.285 177.300 -0.212 0.000 1.223 452 P CA -1.193 61.788 63.100 -0.198 0.000 0.785 452 P CB 0.037 31.627 31.700 -0.184 0.000 0.923 453 P HA 0.029 nan 4.420 nan 0.000 0.233 453 P C 0.203 177.390 177.300 -0.188 0.000 1.167 453 P CA 0.979 63.958 63.100 -0.202 0.000 0.770 453 P CB 0.052 31.626 31.700 -0.211 0.000 0.837 454 I N -6.398 114.024 120.570 -0.246 0.000 2.892 454 I HA 0.503 4.674 4.170 0.002 0.000 0.306 454 I C 0.010 176.019 176.117 -0.180 0.000 1.078 454 I CA -1.267 59.908 61.300 -0.207 0.000 1.032 454 I CB 1.881 39.739 38.000 -0.236 0.000 1.229 454 I HN -0.412 nan 8.210 nan 0.000 0.435 455 S N 2.210 117.856 115.700 -0.089 0.000 3.581 455 S HA -0.176 4.295 4.470 0.002 0.000 0.354 455 S C 1.281 175.863 174.600 -0.030 0.000 1.059 455 S CA 0.759 58.949 58.200 -0.016 0.000 1.060 455 S CB -1.496 61.774 63.200 0.117 0.000 0.908 455 S HN 1.207 nan 8.310 nan 0.000 0.475 456 G N 2.037 110.785 108.800 -0.086 0.000 2.459 456 G HA2 -0.231 3.730 3.960 0.002 0.000 0.217 456 G HA3 -0.231 3.730 3.960 0.002 0.000 0.217 456 G C 1.465 176.243 174.900 -0.204 0.000 1.183 456 G CA 1.321 46.383 45.100 -0.064 0.000 0.776 456 G HN 1.170 nan 8.290 nan 0.000 0.552 457 S N -0.035 115.267 115.700 -0.663 0.000 2.515 457 S HA 0.087 4.558 4.470 0.002 0.000 0.231 457 S C 2.010 176.524 174.600 -0.143 0.000 0.987 457 S CA 0.535 58.155 58.200 -0.966 0.000 0.936 457 S CB -0.099 62.310 63.200 -1.318 0.000 0.766 457 S HN 0.035 nan 8.310 nan 0.000 0.528 458 L N 2.570 123.771 121.223 -0.037 0.000 2.552 458 L HA 0.228 4.569 4.340 0.002 0.000 0.227 458 L C 1.361 178.354 176.870 0.205 0.000 1.146 458 L CA 0.751 55.658 54.840 0.113 0.000 0.858 458 L CB -1.255 40.894 42.059 0.150 0.000 0.969 458 L HN 0.624 nan 8.230 nan 0.000 0.451 459 T N -4.606 110.061 114.554 0.189 0.000 2.925 459 T HA 0.406 4.757 4.350 0.002 0.000 0.285 459 T C -1.824 173.048 174.700 0.286 0.000 1.021 459 T CA -1.896 60.340 62.100 0.225 0.000 1.042 459 T CB 2.062 71.019 68.868 0.149 0.000 1.037 459 T HN -0.174 nan 8.240 nan 0.000 0.481 460 P HA -0.020 nan 4.420 nan 0.000 0.225 460 P C 1.832 179.341 177.300 0.348 0.000 1.156 460 P CA 0.698 64.005 63.100 0.345 0.000 0.787 460 P CB -0.376 31.468 31.700 0.241 0.000 0.802 461 V N -3.593 116.474 119.914 0.255 0.000 2.594 461 V HA -0.205 3.916 4.120 0.002 0.000 0.253 461 V C 2.300 178.500 176.094 0.176 0.000 1.069 461 V CA 1.209 63.633 62.300 0.207 0.000 1.082 461 V CB -2.241 29.646 31.823 0.107 0.000 0.680 461 V HN -0.118 nan 8.190 nan 0.000 0.469 462 F N 1.802 121.735 119.950 -0.028 0.000 2.154 462 F HA -0.196 4.331 4.527 0.001 0.000 0.301 462 F C 2.454 178.379 175.800 0.209 0.000 1.087 462 F CA 2.364 60.364 58.000 0.001 0.000 1.274 462 F CB -0.258 38.599 39.000 -0.238 0.000 1.009 462 F HN 0.290 nan 8.300 nan 0.000 0.485 463 H N -1.171 118.243 119.070 0.572 0.000 2.539 463 H HA 0.120 4.677 4.556 0.002 0.000 0.269 463 H C 0.265 175.850 175.328 0.428 0.000 0.980 463 H CA 0.231 56.566 56.048 0.480 0.000 1.152 463 H CB -0.136 29.881 29.762 0.425 0.000 1.407 463 H HN 0.254 nan 8.280 nan 0.000 0.564 464 Q N 1.964 122.053 119.800 0.482 0.000 2.314 464 Q HA 0.160 4.501 4.340 0.002 0.000 0.259 464 Q C -0.545 175.699 176.000 0.407 0.000 0.951 464 Q CA -0.448 55.592 55.803 0.395 0.000 0.909 464 Q CB 0.846 29.779 28.738 0.324 0.000 1.236 464 Q HN 0.215 nan 8.270 nan 0.000 0.444 465 E N 3.401 123.789 120.200 0.313 0.000 2.398 465 E HA 0.233 4.584 4.350 0.002 0.000 0.263 465 E C -0.515 176.228 176.600 0.239 0.000 1.046 465 E CA 0.378 56.914 56.400 0.227 0.000 0.908 465 E CB 0.750 30.564 29.700 0.189 0.000 0.963 465 E HN 0.600 nan 8.360 nan 0.000 0.431 466 M N 1.503 121.241 119.600 0.230 0.000 2.433 466 M HA 0.312 4.794 4.480 0.002 0.000 0.290 466 M C -1.298 175.123 176.300 0.202 0.000 1.173 466 M CA -0.873 54.576 55.300 0.249 0.000 0.905 466 M CB 2.398 35.208 32.600 0.348 0.000 1.692 466 M HN 0.154 nan 8.290 nan 0.000 0.462 467 V N 2.025 122.070 119.914 0.219 0.000 2.435 467 V HA 0.528 4.649 4.120 0.002 0.000 0.290 467 V C -0.572 175.681 176.094 0.264 0.000 1.030 467 V CA -0.701 61.759 62.300 0.266 0.000 0.881 467 V CB 1.713 33.746 31.823 0.351 0.000 0.983 467 V HN 0.815 nan 8.190 nan 0.000 0.445 468 N N 3.444 122.292 118.700 0.247 0.000 2.342 468 N HA 0.679 5.420 4.740 0.002 0.000 0.293 468 N C -1.251 174.386 175.510 0.212 0.000 1.026 468 N CA -0.447 52.659 53.050 0.094 0.000 0.857 468 N CB 1.608 40.145 38.487 0.083 0.000 1.256 468 N HN 0.674 nan 8.380 nan 0.000 0.484 469 Y N 0.164 120.494 120.300 0.050 0.000 2.713 469 Y HA 0.553 5.104 4.550 0.002 0.000 0.335 469 Y C -1.302 174.613 175.900 0.025 0.000 1.222 469 Y CA -1.222 56.900 58.100 0.038 0.000 1.061 469 Y CB 0.739 39.224 38.460 0.043 0.000 1.314 469 Y HN 0.213 nan 8.280 nan 0.000 0.453 470 I N 3.233 123.918 120.570 0.192 0.000 2.330 470 I HA 0.421 4.592 4.170 0.002 0.000 0.289 470 I C -0.738 175.453 176.117 0.124 0.000 1.001 470 I CA -0.426 60.923 61.300 0.082 0.000 1.193 470 I CB 1.025 39.059 38.000 0.057 0.000 1.345 470 I HN 0.408 nan 8.210 nan 0.000 0.461 471 L N 4.698 125.960 121.223 0.065 0.000 2.334 471 L HA 0.580 4.921 4.340 0.002 0.000 0.270 471 L C 0.109 176.987 176.870 0.012 0.000 1.018 471 L CA -0.566 54.315 54.840 0.068 0.000 0.811 471 L CB 1.917 44.014 42.059 0.064 0.000 1.271 471 L HN 0.489 nan 8.230 nan 0.000 0.443 472 S N 1.056 116.773 115.700 0.028 0.000 2.500 472 S HA 0.598 5.069 4.470 0.002 0.000 0.301 472 S C -2.539 172.086 174.600 0.041 0.000 1.092 472 S CA -1.436 56.769 58.200 0.009 0.000 1.030 472 S CB 1.725 64.945 63.200 0.033 0.000 1.031 472 S HN 0.237 nan 8.310 nan 0.000 0.483 473 P HA 0.344 nan 4.420 nan 0.000 0.267 473 P C -1.397 175.785 177.300 -0.197 0.000 1.200 473 P CA -0.029 62.992 63.100 -0.131 0.000 0.772 473 P CB 0.508 32.098 31.700 -0.183 0.000 0.855 474 A N 2.062 124.724 122.820 -0.264 0.000 2.539 474 A HA 0.693 5.014 4.320 0.002 0.000 0.296 474 A C -1.345 175.994 177.584 -0.408 0.000 1.073 474 A CA -0.517 51.364 52.037 -0.260 0.000 0.700 474 A CB 0.794 19.723 19.000 -0.118 0.000 1.296 474 A HN 0.302 nan 8.150 nan 0.000 0.405 475 F N 1.189 121.058 119.950 -0.135 0.000 2.394 475 F HA 0.636 5.164 4.527 0.002 0.000 0.340 475 F C 1.122 176.812 175.800 -0.184 0.000 1.105 475 F CA 0.300 58.210 58.000 -0.150 0.000 1.124 475 F CB 1.366 40.245 39.000 -0.202 0.000 1.145 475 F HN 0.522 nan 8.300 nan 0.000 0.505 476 R N 1.543 122.046 120.500 0.006 0.000 2.854 476 R HA 0.462 4.803 4.340 0.002 0.000 0.271 476 R C -1.476 174.736 176.300 -0.146 0.000 0.994 476 R CA -1.248 54.797 56.100 -0.092 0.000 0.945 476 R CB 1.642 31.935 30.300 -0.010 0.000 1.194 476 R HN 0.432 nan 8.270 nan 0.000 0.476 477 Y N 1.217 121.542 120.300 0.043 0.000 2.326 477 Y HA 0.122 4.673 4.550 0.002 0.000 0.333 477 Y C 0.733 176.636 175.900 0.005 0.000 1.240 477 Y CA 0.084 58.198 58.100 0.024 0.000 1.365 477 Y CB 0.739 39.199 38.460 0.000 0.000 1.289 477 Y HN 0.441 nan 8.280 nan 0.000 0.548 478 Q N 0.728 120.619 119.800 0.151 0.000 2.501 478 Q HA 0.659 5.000 4.340 0.002 0.000 0.288 478 Q C -3.025 172.958 176.000 -0.028 0.000 1.051 478 Q CA -2.507 53.324 55.803 0.045 0.000 0.788 478 Q CB 1.408 30.163 28.738 0.029 0.000 1.469 478 Q HN 0.298 nan 8.270 nan 0.000 0.416 479 P HA 0.119 nan 4.420 nan 0.000 0.271 479 P C -0.987 176.127 177.300 -0.309 0.000 1.216 479 P CA -0.130 62.858 63.100 -0.186 0.000 0.776 479 P CB 0.354 31.949 31.700 -0.175 0.000 0.881 480 D N 3.731 123.828 120.400 -0.505 0.000 2.488 480 D HA -0.012 4.629 4.640 0.002 0.000 0.238 480 D C -1.219 174.496 176.300 -0.975 0.000 1.138 480 D CA -0.641 52.794 54.000 -0.941 0.000 0.873 480 D CB 0.302 40.152 40.800 -1.584 0.000 1.183 480 D HN 0.301 nan 8.370 nan 0.000 0.458 481 P HA 0.028 nan 4.420 nan 0.000 0.245 481 P C -0.149 176.834 177.300 -0.529 0.000 1.212 481 P CA 0.247 62.989 63.100 -0.597 0.000 0.774 481 P CB -0.050 31.353 31.700 -0.494 0.000 0.999 482 W N 0.000 120.923 121.300 -0.629 0.000 2.388 482 W HA 0.000 4.661 4.660 0.002 0.000 0.303 482 W CA 0.000 57.106 57.345 -0.399 0.000 1.226 482 W CB 0.000 29.173 29.460 -0.479 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535