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 3jwx_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLVLX XXXXXXXXXX DATA SEQUENCE XXPAEQLLSQ 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 0.000 176.359 176.600 -0.402 0.000 0.988 69 K CA 0.000 56.070 56.287 -0.361 0.000 0.838 69 K CB 0.000 32.223 32.500 -0.462 0.000 1.064 70 F N 3.948 123.901 119.950 0.005 0.000 2.391 70 F HA 0.401 4.929 4.527 0.002 0.000 0.359 70 F C -2.184 173.700 175.800 0.139 0.000 1.122 70 F CA -2.365 55.662 58.000 0.044 0.000 1.120 70 F CB 0.745 39.761 39.000 0.028 0.000 1.142 70 F HN 0.009 nan 8.300 nan 0.000 0.483 71 P HA 0.073 nan 4.420 nan 0.000 0.267 71 P C -0.151 177.277 177.300 0.213 0.000 1.209 71 P CA -0.276 62.945 63.100 0.201 0.000 0.763 71 P CB 0.508 32.291 31.700 0.137 0.000 0.816 72 R N 2.722 123.309 120.500 0.144 0.000 2.442 72 R HA 0.335 4.676 4.340 0.002 0.000 0.291 72 R C -1.042 175.192 176.300 -0.110 0.000 1.069 72 R CA -0.194 55.818 56.100 -0.148 0.000 1.022 72 R CB 0.296 30.548 30.300 -0.079 0.000 0.976 72 R HN 0.232 nan 8.270 nan 0.000 0.443 73 V N 5.091 124.886 119.914 -0.198 0.000 2.443 73 V HA 0.336 4.457 4.120 0.002 0.000 0.293 73 V C -0.504 175.521 176.094 -0.116 0.000 1.021 73 V CA -0.772 61.483 62.300 -0.076 0.000 0.848 73 V CB 1.431 33.243 31.823 -0.019 0.000 0.998 73 V HN 0.744 nan 8.190 nan 0.000 0.424 74 K N 3.708 124.066 120.400 -0.070 0.000 2.259 74 K HA 0.452 4.773 4.320 0.002 0.000 0.252 74 K C -0.585 175.952 176.600 -0.105 0.000 0.936 74 K CA -0.688 55.481 56.287 -0.196 0.000 0.810 74 K CB 1.588 33.838 32.500 -0.416 0.000 1.143 74 K HN 0.699 nan 8.250 nan 0.000 0.427 75 N N 3.914 122.532 118.700 -0.136 0.000 2.426 75 N HA 0.087 4.828 4.740 0.002 0.000 0.257 75 N C -0.268 175.199 175.510 -0.072 0.000 1.002 75 N CA -0.260 52.799 53.050 0.015 0.000 0.942 75 N CB 0.505 39.019 38.487 0.044 0.000 1.112 75 N HN 0.676 nan 8.380 nan 0.000 0.499 76 W N 2.067 123.448 121.300 0.135 0.000 2.770 76 W HA 0.114 4.776 4.660 0.002 0.000 0.256 76 W C 2.103 178.671 176.519 0.081 0.000 1.291 76 W CA -0.089 57.326 57.345 0.118 0.000 1.396 76 W CB 0.264 29.819 29.460 0.157 0.000 1.114 76 W HN 0.675 nan 8.180 nan 0.000 0.637 77 E N 0.505 120.841 120.200 0.228 0.000 2.076 77 E HA -0.134 4.217 4.350 0.002 0.000 0.190 77 E C 1.648 178.266 176.600 0.029 0.000 0.979 77 E CA 1.174 57.601 56.400 0.045 0.000 0.807 77 E CB -0.204 29.473 29.700 -0.038 0.000 0.761 77 E HN 0.270 nan 8.360 nan 0.000 0.454 78 L N -1.248 119.990 121.223 0.024 0.000 2.609 78 L HA 0.362 4.703 4.340 0.002 0.000 0.230 78 L C 1.514 178.354 176.870 -0.050 0.000 1.087 78 L CA 0.350 55.185 54.840 -0.009 0.000 0.874 78 L CB 0.750 42.808 42.059 -0.001 0.000 1.114 78 L HN 0.414 nan 8.230 nan 0.000 0.488 79 G N 0.681 109.420 108.800 -0.102 0.000 2.159 79 G HA2 -0.301 3.660 3.960 0.002 0.000 0.256 79 G HA3 -0.301 3.660 3.960 0.002 0.000 0.256 79 G C 0.373 175.165 174.900 -0.180 0.000 0.977 79 G CA 0.410 45.401 45.100 -0.181 0.000 0.652 79 G HN 0.446 nan 8.290 nan 0.000 0.531 80 S N -0.575 115.044 115.700 -0.136 0.000 2.601 80 S HA 0.782 5.253 4.470 0.002 0.000 0.271 80 S C -0.043 174.463 174.600 -0.157 0.000 1.305 80 S CA -0.491 57.638 58.200 -0.117 0.000 1.022 80 S CB 2.316 65.474 63.200 -0.071 0.000 0.940 80 S HN 0.611 nan 8.310 nan 0.000 0.525 81 I N 1.680 122.157 120.570 -0.156 0.000 2.582 81 I HA 0.496 4.667 4.170 0.002 0.000 0.292 81 I C 0.071 176.059 176.117 -0.216 0.000 1.066 81 I CA -0.292 60.876 61.300 -0.219 0.000 1.053 81 I CB 2.675 40.523 38.000 -0.253 0.000 1.241 81 I HN 1.022 nan 8.210 nan 0.000 0.421 82 T N 1.066 115.459 114.554 -0.269 0.000 2.864 82 T HA 0.633 4.984 4.350 0.002 0.000 0.289 82 T C -1.173 173.276 174.700 -0.419 0.000 1.082 82 T CA -0.809 61.156 62.100 -0.225 0.000 1.009 82 T CB 1.534 70.344 68.868 -0.096 0.000 1.234 82 T HN 0.268 nan 8.240 nan 0.000 0.526 83 Y N -0.064 120.227 120.300 -0.015 0.000 2.376 83 Y HA 0.451 5.002 4.550 0.002 0.000 0.340 83 Y C -0.136 175.752 175.900 -0.021 0.000 0.965 83 Y CA -0.958 57.142 58.100 -0.000 0.000 1.078 83 Y CB 1.810 40.262 38.460 -0.014 0.000 1.193 83 Y HN 0.697 nan 8.280 nan 0.000 0.452 84 D N 2.068 122.566 120.400 0.162 0.000 2.347 84 D HA 0.094 4.735 4.640 0.002 0.000 0.235 84 D C 0.645 176.989 176.300 0.073 0.000 1.149 84 D CA 0.115 54.176 54.000 0.103 0.000 0.850 84 D CB 1.390 42.272 40.800 0.137 0.000 1.061 84 D HN 0.803 nan 8.370 nan 0.000 0.487 85 T N 1.122 115.623 114.554 -0.089 0.000 2.990 85 T HA -0.046 4.305 4.350 0.002 0.000 0.250 85 T C 1.879 176.534 174.700 -0.074 0.000 1.041 85 T CA -0.260 61.677 62.100 -0.272 0.000 1.010 85 T CB 0.109 68.599 68.868 -0.631 0.000 1.003 85 T HN 0.234 nan 8.240 nan 0.000 0.499 86 L N 2.680 123.878 121.223 -0.041 0.000 2.079 86 L HA -0.033 4.308 4.340 0.002 0.000 0.210 86 L C 2.731 179.517 176.870 -0.139 0.000 1.081 86 L CA 1.415 56.252 54.840 -0.006 0.000 0.752 86 L CB -1.038 41.094 42.059 0.123 0.000 0.896 86 L HN 0.698 nan 8.230 nan 0.000 0.433 87 C N -1.760 117.274 119.300 -0.442 0.000 2.410 87 C HA -0.043 4.418 4.460 0.002 0.000 0.281 87 C C 2.796 177.579 174.990 -0.346 0.000 1.318 87 C CA 0.228 58.672 59.018 -0.956 0.000 1.776 87 C CB -2.213 24.948 27.740 -0.964 0.000 1.942 87 C HN 0.571 nan 8.230 nan 0.000 0.508 88 A N 0.185 122.953 122.820 -0.086 0.000 2.070 88 A HA -0.108 4.213 4.320 0.002 0.000 0.220 88 A C 2.273 179.858 177.584 0.001 0.000 1.159 88 A CA 1.508 53.550 52.037 0.010 0.000 0.656 88 A CB -0.470 18.633 19.000 0.171 0.000 0.800 88 A HN 0.690 nan 8.150 nan 0.000 0.453 89 Q N 0.214 120.013 119.800 -0.003 0.000 2.369 89 Q HA 0.021 4.362 4.340 0.002 0.000 0.206 89 Q C 0.940 176.968 176.000 0.047 0.000 0.963 89 Q CA 0.473 56.296 55.803 0.033 0.000 0.894 89 Q CB -0.629 28.142 28.738 0.054 0.000 0.965 89 Q HN 0.508 nan 8.270 nan 0.000 0.475 90 S N 1.142 116.861 115.700 0.032 0.000 2.525 90 S HA -0.016 4.455 4.470 0.002 0.000 0.285 90 S C 0.881 175.510 174.600 0.049 0.000 1.283 90 S CA 0.089 58.332 58.200 0.072 0.000 1.072 90 S CB 0.385 63.634 63.200 0.083 0.000 0.867 90 S HN 0.165 nan 8.310 nan 0.000 0.492 91 Q N 2.374 122.210 119.800 0.059 0.000 2.217 91 Q HA 0.246 4.587 4.340 0.002 0.000 0.217 91 Q C -0.263 175.762 176.000 0.041 0.000 0.844 91 Q CA 0.101 55.930 55.803 0.044 0.000 0.957 91 Q CB 0.697 29.464 28.738 0.048 0.000 1.127 91 Q HN 0.618 nan 8.270 nan 0.000 0.503 92 Q N 1.318 121.148 119.800 0.049 0.000 2.292 92 Q HA 0.216 4.557 4.340 0.002 0.000 0.270 92 Q C -1.347 174.680 176.000 0.046 0.000 1.024 92 Q CA -0.297 55.531 55.803 0.042 0.000 0.768 92 Q CB 1.857 30.621 28.738 0.043 0.000 1.250 92 Q HN 0.100 nan 8.270 nan 0.000 0.447 93 D N 1.624 122.045 120.400 0.034 0.000 2.382 93 D HA 0.309 4.950 4.640 0.002 0.000 0.245 93 D C 0.454 176.774 176.300 0.034 0.000 1.120 93 D CA 0.318 54.338 54.000 0.033 0.000 0.890 93 D CB 1.173 41.986 40.800 0.022 0.000 1.201 93 D HN 0.653 nan 8.370 nan 0.000 0.433 94 G N 0.907 109.730 108.800 0.038 0.000 2.606 94 G HA2 0.373 4.334 3.960 0.002 0.000 0.262 94 G HA3 0.373 4.334 3.960 0.002 0.000 0.262 94 G C -1.469 173.444 174.900 0.022 0.000 1.394 94 G CA -0.543 44.575 45.100 0.030 0.000 1.044 94 G HN 0.378 nan 8.290 nan 0.000 0.553 95 P HA 0.218 nan 4.420 nan 0.000 0.257 95 P C 0.118 177.426 177.300 0.014 0.000 1.241 95 P CA -0.094 63.014 63.100 0.013 0.000 0.816 95 P CB 0.172 31.878 31.700 0.010 0.000 1.150 96 C N 1.013 120.324 119.300 0.018 0.000 2.534 96 C HA 0.602 5.063 4.460 0.002 0.000 0.385 96 C C 1.093 176.091 174.990 0.013 0.000 1.264 96 C CA 0.051 59.078 59.018 0.016 0.000 2.342 96 C CB 0.866 28.619 27.740 0.021 0.000 2.564 96 C HN 0.396 nan 8.230 nan 0.000 0.603 97 T N -1.092 113.467 114.554 0.008 0.000 2.864 97 T HA 0.471 4.822 4.350 0.002 0.000 0.289 97 T C -2.340 172.362 174.700 0.003 0.000 1.082 97 T CA -1.197 60.906 62.100 0.005 0.000 1.009 97 T CB 1.260 70.130 68.868 0.003 0.000 1.234 97 T HN 0.289 nan 8.240 nan 0.000 0.526 98 P HA -0.008 nan 4.420 nan 0.000 0.218 98 P C 1.542 178.841 177.300 -0.002 0.000 1.148 98 P CA 0.738 63.837 63.100 -0.001 0.000 0.822 98 P CB 0.058 31.756 31.700 -0.003 0.000 0.784 99 R N 0.051 120.550 120.500 -0.002 0.000 2.075 99 R HA -0.073 4.268 4.340 0.002 0.000 0.232 99 R C 0.643 176.942 176.300 -0.003 0.000 1.126 99 R CA 1.025 57.123 56.100 -0.003 0.000 0.963 99 R CB 0.073 30.372 30.300 -0.002 0.000 0.858 99 R HN 0.074 nan 8.270 nan 0.000 0.435 100 R N 0.063 120.562 120.500 -0.001 0.000 2.643 100 R HA 0.191 4.532 4.340 0.002 0.000 0.269 100 R C -1.820 174.480 176.300 0.001 0.000 1.037 100 R CA -0.792 55.306 56.100 -0.002 0.000 0.894 100 R CB 0.161 30.460 30.300 -0.002 0.000 1.238 100 R HN 0.113 nan 8.270 nan 0.000 0.459 101 C N 3.463 122.763 119.300 -0.001 0.000 2.330 101 C HA 0.594 5.055 4.460 0.002 0.000 0.344 101 C C 0.145 175.139 174.990 0.006 0.000 1.273 101 C CA -0.568 58.452 59.018 0.002 0.000 1.879 101 C CB -0.435 27.302 27.740 -0.004 0.000 2.376 101 C HN 0.674 nan 8.230 nan 0.000 0.534 102 L N 6.068 127.298 121.223 0.012 0.000 3.110 102 L HA 0.348 4.689 4.340 0.002 0.000 0.266 102 L C 1.984 178.870 176.870 0.026 0.000 1.257 102 L CA 0.676 55.526 54.840 0.016 0.000 1.038 102 L CB -0.169 41.898 42.059 0.013 0.000 1.395 102 L HN 1.052 nan 8.230 nan 0.000 0.566 103 G N -0.460 108.358 108.800 0.030 0.000 2.470 103 G HA2 -0.240 3.721 3.960 0.002 0.000 0.220 103 G HA3 -0.240 3.721 3.960 0.002 0.000 0.220 103 G C 1.451 176.397 174.900 0.077 0.000 1.121 103 G CA 1.117 46.244 45.100 0.046 0.000 0.766 103 G HN 0.510 nan 8.290 nan 0.000 0.553 104 S N -0.227 115.517 115.700 0.074 0.000 2.593 104 S HA 0.326 4.797 4.470 0.002 0.000 0.217 104 S C 0.856 175.522 174.600 0.109 0.000 0.966 104 S CA -0.499 57.766 58.200 0.108 0.000 0.914 104 S CB -0.153 63.096 63.200 0.082 0.000 0.776 104 S HN 0.131 nan 8.310 nan 0.000 0.523 105 L N 1.818 123.086 121.223 0.075 0.000 2.380 105 L HA 0.253 4.594 4.340 0.002 0.000 0.273 105 L C 1.451 178.369 176.870 0.080 0.000 1.138 105 L CA -0.419 54.457 54.840 0.060 0.000 0.832 105 L CB 1.062 43.136 42.059 0.026 0.000 1.124 105 L HN 0.057 nan 8.230 nan 0.000 0.454 106 V N 3.944 123.910 119.914 0.088 0.000 2.346 106 V HA -0.107 4.014 4.120 0.002 0.000 0.244 106 V C 1.095 177.170 176.094 -0.031 0.000 1.037 106 V CA 1.178 63.547 62.300 0.114 0.000 1.029 106 V CB -0.110 31.790 31.823 0.128 0.000 0.663 106 V HN 0.505 nan 8.190 nan 0.000 0.454 122 A N 0.821 123.648 122.820 0.012 0.000 1.858 122 A HA -0.160 4.161 4.320 0.002 0.000 0.216 122 A C 1.744 179.334 177.584 0.010 0.000 1.190 122 A CA 2.260 54.305 52.037 0.013 0.000 0.617 122 A CB -0.721 18.285 19.000 0.011 0.000 0.827 122 A HN 0.765 nan 8.150 nan 0.000 0.443 123 E N 0.754 120.958 120.200 0.006 0.000 2.086 123 E HA -0.337 4.014 4.350 0.002 0.000 0.200 123 E C 1.808 178.414 176.600 0.009 0.000 1.012 123 E CA 2.041 58.443 56.400 0.005 0.000 0.812 123 E CB -0.911 28.792 29.700 0.004 0.000 0.743 123 E HN 0.761 nan 8.360 nan 0.000 0.453 124 Q N 0.433 120.241 119.800 0.012 0.000 2.020 124 Q HA -0.083 4.258 4.340 0.002 0.000 0.202 124 Q C 2.460 178.475 176.000 0.025 0.000 0.982 124 Q CA 1.702 57.515 55.803 0.017 0.000 0.838 124 Q CB -0.314 28.432 28.738 0.014 0.000 0.899 124 Q HN 0.289 nan 8.270 nan 0.000 0.423 125 L N 0.271 121.510 121.223 0.028 0.000 2.046 125 L HA -0.151 4.190 4.340 0.002 0.000 0.208 125 L C 2.036 178.928 176.870 0.036 0.000 1.077 125 L CA 1.371 56.240 54.840 0.048 0.000 0.747 125 L CB -0.511 41.584 42.059 0.061 0.000 0.896 125 L HN 0.226 nan 8.230 nan 0.000 0.432 126 L N -0.579 120.647 121.223 0.005 0.000 2.042 126 L HA -0.210 4.131 4.340 0.002 0.000 0.210 126 L C 2.800 179.660 176.870 -0.016 0.000 1.076 126 L CA 2.176 56.997 54.840 -0.032 0.000 0.749 126 L CB -0.764 41.277 42.059 -0.030 0.000 0.893 126 L HN 0.634 nan 8.230 nan 0.000 0.432 127 S N -1.875 113.831 115.700 0.010 0.000 2.387 127 S HA -0.211 4.260 4.470 0.002 0.000 0.226 127 S C 1.884 176.517 174.600 0.054 0.000 1.026 127 S CA 0.974 59.189 58.200 0.026 0.000 0.972 127 S CB -0.550 62.664 63.200 0.024 0.000 0.814 127 S HN 0.622 nan 8.310 nan 0.000 0.477 128 Q N 1.150 120.988 119.800 0.064 0.000 2.084 128 Q HA 0.021 4.362 4.340 0.002 0.000 0.202 128 Q C 2.627 178.718 176.000 0.151 0.000 0.978 128 Q CA 1.522 57.385 55.803 0.101 0.000 0.844 128 Q CB -0.552 28.238 28.738 0.087 0.000 0.898 128 Q HN 0.785 nan 8.270 nan 0.000 0.426 129 A N 1.232 124.114 122.820 0.103 0.000 1.873 129 A HA -0.187 4.134 4.320 0.002 0.000 0.215 129 A C 2.009 179.655 177.584 0.103 0.000 1.186 129 A CA 1.220 53.304 52.037 0.078 0.000 0.616 129 A CB -0.399 18.410 19.000 -0.317 0.000 0.823 129 A HN 0.194 nan 8.150 nan 0.000 0.442 130 R N -0.587 119.938 120.500 0.041 0.000 2.083 130 R HA -0.195 4.146 4.340 0.002 0.000 0.237 130 R C 2.056 178.435 176.300 0.131 0.000 1.137 130 R CA 1.799 57.937 56.100 0.063 0.000 0.951 130 R CB -0.562 29.752 30.300 0.024 0.000 0.851 130 R HN 0.724 nan 8.270 nan 0.000 0.434 131 D N 0.054 120.538 120.400 0.139 0.000 2.123 131 D HA -0.219 4.422 4.640 0.002 0.000 0.196 131 D C 1.686 178.116 176.300 0.217 0.000 0.992 131 D CA 1.116 55.211 54.000 0.158 0.000 0.833 131 D CB -0.107 40.780 40.800 0.145 0.000 0.954 131 D HN 0.157 nan 8.370 nan 0.000 0.455 132 F N 0.625 120.667 119.950 0.153 0.000 2.134 132 F HA -0.073 4.455 4.527 0.002 0.000 0.299 132 F C 1.905 177.862 175.800 0.262 0.000 1.097 132 F CA 1.000 59.130 58.000 0.216 0.000 1.264 132 F CB -0.126 39.005 39.000 0.218 0.000 1.001 132 F HN 0.006 nan 8.300 nan 0.000 0.479 133 I N 0.776 121.424 120.570 0.131 0.000 2.315 133 I HA -0.269 3.902 4.170 0.002 0.000 0.248 133 I C 1.926 178.131 176.117 0.146 0.000 1.117 133 I CA 1.061 62.439 61.300 0.130 0.000 1.404 133 I CB -1.572 36.587 38.000 0.264 0.000 1.071 133 I HN 0.214 nan 8.210 nan 0.000 0.419 134 N N 1.008 119.801 118.700 0.154 0.000 2.120 134 N HA -0.194 4.547 4.740 0.002 0.000 0.188 134 N C 1.830 177.309 175.510 -0.053 0.000 1.024 134 N CA 1.123 54.231 53.050 0.096 0.000 0.852 134 N CB -0.374 38.197 38.487 0.140 0.000 1.003 134 N HN 0.471 nan 8.380 nan 0.000 0.424 135 Q N -0.473 119.306 119.800 -0.034 0.000 2.030 135 Q HA -0.209 4.132 4.340 0.002 0.000 0.204 135 Q C 1.861 177.665 176.000 -0.327 0.000 0.986 135 Q CA 1.534 57.316 55.803 -0.035 0.000 0.843 135 Q CB -0.324 28.514 28.738 0.167 0.000 0.904 135 Q HN 0.459 nan 8.270 nan 0.000 0.420 136 Y N -0.005 119.868 120.300 -0.712 0.000 2.097 136 Y HA -0.311 4.240 4.550 0.002 0.000 0.282 136 Y C 1.820 177.209 175.900 -0.850 0.000 1.152 136 Y CA 1.780 59.195 58.100 -1.141 0.000 1.136 136 Y CB -0.482 37.409 38.460 -0.948 0.000 0.975 136 Y HN 0.114 nan 8.280 nan 0.000 0.498 137 Y N -1.059 118.874 120.300 -0.612 0.000 2.293 137 Y HA -0.171 4.380 4.550 0.002 0.000 0.291 137 Y C 3.003 178.569 175.900 -0.557 0.000 1.137 137 Y CA 1.599 59.303 58.100 -0.661 0.000 1.202 137 Y CB -0.746 37.224 38.460 -0.816 0.000 0.990 137 Y HN 0.125 nan 8.280 nan 0.000 0.537 138 S N -0.578 114.909 115.700 -0.355 0.000 2.368 138 S HA -0.213 4.258 4.470 0.002 0.000 0.225 138 S C 2.363 176.794 174.600 -0.281 0.000 1.030 138 S CA 1.533 59.586 58.200 -0.245 0.000 0.999 138 S CB -0.564 62.545 63.200 -0.152 0.000 0.844 138 S HN 0.638 nan 8.310 nan 0.000 0.459 139 S N 1.746 117.182 115.700 -0.439 0.000 2.402 139 S HA -0.041 4.430 4.470 0.002 0.000 0.229 139 S C 1.605 175.980 174.600 -0.375 0.000 1.021 139 S CA 1.071 59.044 58.200 -0.377 0.000 0.974 139 S CB -0.806 62.062 63.200 -0.554 0.000 0.800 139 S HN 0.755 nan 8.310 nan 0.000 0.484 140 I N -2.083 118.163 120.570 -0.539 0.000 3.861 140 I HA 0.378 4.548 4.170 0.002 0.000 0.329 140 I C -0.220 175.739 176.117 -0.263 0.000 1.321 140 I CA -0.588 60.462 61.300 -0.415 0.000 1.126 140 I CB -0.487 37.173 38.000 -0.567 0.000 1.018 140 I HN 0.000 nan 8.210 nan 0.000 0.407 141 K N 1.785 122.052 120.400 -0.221 0.000 3.150 141 K HA -0.155 4.166 4.320 0.002 0.000 0.267 141 K C -0.265 176.278 176.600 -0.095 0.000 1.028 141 K CA 0.348 56.556 56.287 -0.132 0.000 0.753 141 K CB -1.374 31.070 32.500 -0.094 0.000 1.288 141 K HN 0.521 nan 8.250 nan 0.000 0.473 142 R N 0.064 120.507 120.500 -0.095 0.000 2.668 142 R HA 0.117 4.458 4.340 0.002 0.000 0.435 142 R C -0.468 175.851 176.300 0.032 0.000 1.059 142 R CA -0.281 55.822 56.100 0.005 0.000 1.073 142 R CB 0.864 31.216 30.300 0.086 0.000 1.401 142 R HN 0.054 nan 8.270 nan 0.000 0.590 143 S N 0.183 115.863 115.700 -0.034 0.000 2.525 143 S HA 0.276 4.747 4.470 0.002 0.000 0.285 143 S C 1.296 175.977 174.600 0.136 0.000 1.283 143 S CA 1.113 59.311 58.200 -0.002 0.000 1.072 143 S CB 0.772 63.962 63.200 -0.017 0.000 0.867 143 S HN 0.703 nan 8.310 nan 0.000 0.492 144 G N 2.653 111.673 108.800 0.367 0.000 2.179 144 G HA2 -0.301 3.660 3.960 0.002 0.000 0.260 144 G HA3 -0.301 3.660 3.960 0.002 0.000 0.260 144 G C 0.311 175.239 174.900 0.046 0.000 0.977 144 G CA 0.226 45.406 45.100 0.133 0.000 0.641 144 G HN 1.081 nan 8.290 nan 0.000 0.533 145 S N -0.574 115.166 115.700 0.066 0.000 2.617 145 S HA 0.509 4.980 4.470 0.002 0.000 0.259 145 S C 1.405 175.993 174.600 -0.020 0.000 1.301 145 S CA 0.446 58.661 58.200 0.024 0.000 0.984 145 S CB 1.154 64.385 63.200 0.052 0.000 0.954 145 S HN 0.221 nan 8.310 nan 0.000 0.572 146 Q N 0.687 120.478 119.800 -0.015 0.000 2.030 146 Q HA -0.149 4.192 4.340 0.002 0.000 0.204 146 Q C 2.672 178.644 176.000 -0.047 0.000 0.986 146 Q CA 1.994 57.779 55.803 -0.031 0.000 0.843 146 Q CB -1.273 27.460 28.738 -0.008 0.000 0.904 146 Q HN 0.940 nan 8.270 nan 0.000 0.420 147 A N 0.572 123.389 122.820 -0.006 0.000 1.948 147 A HA -0.261 4.060 4.320 0.002 0.000 0.220 147 A C 1.955 179.395 177.584 -0.240 0.000 1.177 147 A CA 1.967 54.013 52.037 0.016 0.000 0.636 147 A CB -0.996 18.128 19.000 0.206 0.000 0.815 147 A HN 0.582 nan 8.150 nan 0.000 0.449 148 H N -0.614 118.071 119.070 -0.641 0.000 2.326 148 H HA -0.093 4.464 4.556 0.002 0.000 0.301 148 H C 2.063 177.091 175.328 -0.501 0.000 1.081 148 H CA 1.362 56.752 56.048 -1.097 0.000 1.334 148 H CB 0.068 29.357 29.762 -0.789 0.000 1.385 148 H HN 0.643 nan 8.280 nan 0.000 0.504 149 E N 0.512 120.500 120.200 -0.354 0.000 2.058 149 E HA -0.200 4.151 4.350 0.002 0.000 0.194 149 E C 2.106 178.587 176.600 -0.198 0.000 0.997 149 E CA 1.469 57.691 56.400 -0.297 0.000 0.801 149 E CB -0.039 29.551 29.700 -0.184 0.000 0.746 149 E HN 0.654 nan 8.360 nan 0.000 0.450 150 E N 0.282 120.400 120.200 -0.135 0.000 2.208 150 E HA -0.145 4.206 4.350 0.002 0.000 0.193 150 E C 2.042 178.617 176.600 -0.043 0.000 0.988 150 E CA 0.528 56.888 56.400 -0.068 0.000 0.828 150 E CB 0.056 29.738 29.700 -0.030 0.000 0.763 150 E HN -0.041 nan 8.360 nan 0.000 0.478 151 R N 1.006 121.473 120.500 -0.055 0.000 2.073 151 R HA -0.022 4.319 4.340 0.002 0.000 0.229 151 R C 1.911 178.212 176.300 0.003 0.000 1.120 151 R CA 1.032 57.149 56.100 0.029 0.000 0.967 151 R CB -0.419 29.962 30.300 0.136 0.000 0.862 151 R HN 0.145 nan 8.270 nan 0.000 0.436 152 L N 0.183 121.364 121.223 -0.071 0.000 2.131 152 L HA -0.180 4.161 4.340 0.002 0.000 0.210 152 L C 2.451 179.277 176.870 -0.074 0.000 1.092 152 L CA 1.453 56.243 54.840 -0.084 0.000 0.759 152 L CB -0.395 41.565 42.059 -0.165 0.000 0.903 152 L HN 0.275 nan 8.230 nan 0.000 0.435 153 Q N 0.168 119.927 119.800 -0.069 0.000 2.050 153 Q HA -0.213 4.128 4.340 0.002 0.000 0.202 153 Q C 2.076 178.063 176.000 -0.021 0.000 0.980 153 Q CA 1.659 57.434 55.803 -0.046 0.000 0.840 153 Q CB 0.039 28.752 28.738 -0.042 0.000 0.898 153 Q HN 0.443 nan 8.270 nan 0.000 0.424 154 E N -0.969 119.231 120.200 -0.001 0.000 2.051 154 E HA -0.178 4.173 4.350 0.002 0.000 0.192 154 E C 2.005 178.623 176.600 0.030 0.000 0.991 154 E CA 1.492 57.911 56.400 0.031 0.000 0.799 154 E CB -0.073 29.665 29.700 0.063 0.000 0.748 154 E HN 0.169 nan 8.360 nan 0.000 0.449 155 V N 1.509 121.417 119.914 -0.011 0.000 2.255 155 V HA -0.313 3.808 4.120 0.002 0.000 0.247 155 V C 2.472 178.501 176.094 -0.108 0.000 1.051 155 V CA 2.324 64.554 62.300 -0.118 0.000 1.018 155 V CB -0.607 31.043 31.823 -0.290 0.000 0.641 155 V HN 0.318 nan 8.190 nan 0.000 0.445 156 E N 0.807 120.956 120.200 -0.084 0.000 2.070 156 E HA -0.250 4.101 4.350 0.002 0.000 0.197 156 E C 2.088 178.677 176.600 -0.019 0.000 1.004 156 E CA 1.932 58.298 56.400 -0.056 0.000 0.805 156 E CB -0.457 29.213 29.700 -0.050 0.000 0.744 156 E HN 0.524 nan 8.360 nan 0.000 0.451 157 A N 0.529 123.348 122.820 -0.002 0.000 1.902 157 A HA -0.233 4.088 4.320 0.002 0.000 0.217 157 A C 2.194 179.801 177.584 0.039 0.000 1.181 157 A CA 1.748 53.795 52.037 0.017 0.000 0.623 157 A CB -0.663 18.349 19.000 0.021 0.000 0.818 157 A HN 0.479 nan 8.150 nan 0.000 0.443 158 E N -0.473 119.764 120.200 0.061 0.000 2.072 158 E HA -0.095 4.256 4.350 0.002 0.000 0.190 158 E C 1.910 178.568 176.600 0.096 0.000 0.982 158 E CA 1.185 57.648 56.400 0.104 0.000 0.803 158 E CB -0.040 29.768 29.700 0.179 0.000 0.755 158 E HN 0.343 nan 8.360 nan 0.000 0.453 159 V N 1.103 121.059 119.914 0.069 0.000 2.307 159 V HA -0.232 3.889 4.120 0.002 0.000 0.245 159 V C 2.412 178.529 176.094 0.038 0.000 1.045 159 V CA 1.698 64.033 62.300 0.058 0.000 1.024 159 V CB -0.747 31.088 31.823 0.021 0.000 0.651 159 V HN 0.396 nan 8.190 nan 0.000 0.449 160 A N -0.458 122.376 122.820 0.022 0.000 1.948 160 A HA -0.244 4.077 4.320 0.002 0.000 0.220 160 A C 2.464 180.063 177.584 0.025 0.000 1.177 160 A CA 2.592 54.639 52.037 0.018 0.000 0.636 160 A CB -0.589 18.417 19.000 0.010 0.000 0.815 160 A HN 0.517 nan 8.150 nan 0.000 0.449 161 S N -1.661 114.060 115.700 0.035 0.000 2.421 161 S HA -0.033 4.438 4.470 0.002 0.000 0.224 161 S C 1.980 176.606 174.600 0.043 0.000 1.035 161 S CA 1.573 59.795 58.200 0.037 0.000 0.953 161 S CB -0.062 63.163 63.200 0.041 0.000 0.810 161 S HN 0.900 nan 8.310 nan 0.000 0.497 162 T N -2.832 111.755 114.554 0.056 0.000 2.975 162 T HA 0.442 4.793 4.350 0.002 0.000 0.257 162 T C 1.431 176.162 174.700 0.053 0.000 1.003 162 T CA 0.891 63.028 62.100 0.061 0.000 0.932 162 T CB 0.518 69.439 68.868 0.090 0.000 1.087 162 T HN 0.496 nan 8.240 nan 0.000 0.512 163 G N 0.400 109.230 108.800 0.050 0.000 2.184 163 G HA2 -0.208 3.753 3.960 0.002 0.000 0.264 163 G HA3 -0.208 3.753 3.960 0.002 0.000 0.264 163 G C 0.183 175.112 174.900 0.049 0.000 0.975 163 G CA 0.629 45.754 45.100 0.041 0.000 0.642 163 G HN 1.003 nan 8.290 nan 0.000 0.536 164 T N -1.491 113.104 114.554 0.069 0.000 2.671 164 T HA 0.720 5.071 4.350 0.002 0.000 0.300 164 T C -1.139 173.654 174.700 0.155 0.000 1.238 164 T CA 0.386 62.522 62.100 0.059 0.000 1.020 164 T CB 1.555 70.380 68.868 -0.072 0.000 1.503 164 T HN 1.509 nan 8.240 nan 0.000 0.497 165 Y N -0.734 119.463 120.300 -0.172 0.000 2.840 165 Y HA 0.837 5.388 4.550 0.002 0.000 0.324 165 Y C -1.681 173.992 175.900 -0.377 0.000 1.378 165 Y CA -1.200 56.837 58.100 -0.105 0.000 1.077 165 Y CB 0.715 39.179 38.460 0.006 0.000 1.361 165 Y HN 0.777 nan 8.280 nan 0.000 0.459 166 H N 0.302 119.333 119.070 -0.064 0.000 2.717 166 H HA 0.657 5.214 4.556 0.002 0.000 0.366 166 H C -1.172 174.151 175.328 -0.008 0.000 1.132 166 H CA -0.791 55.177 56.048 -0.134 0.000 1.180 166 H CB 1.990 31.743 29.762 -0.015 0.000 1.678 166 H HN 0.727 nan 8.280 nan 0.000 0.537 167 L N 2.710 123.964 121.223 0.052 0.000 2.375 167 L HA 0.415 4.756 4.340 0.002 0.000 0.271 167 L C 0.332 177.268 176.870 0.110 0.000 1.107 167 L CA -0.999 53.916 54.840 0.125 0.000 0.806 167 L CB 0.422 42.532 42.059 0.085 0.000 1.146 167 L HN 0.396 nan 8.230 nan 0.000 0.447 168 R N 1.398 121.951 120.500 0.087 0.000 2.582 168 R HA 0.042 4.383 4.340 0.002 0.000 0.271 168 R C 0.938 177.240 176.300 0.003 0.000 1.078 168 R CA -0.255 55.868 56.100 0.038 0.000 1.127 168 R CB 0.228 30.536 30.300 0.013 0.000 1.038 168 R HN 0.645 nan 8.270 nan 0.000 0.500 169 E N 1.070 121.270 120.200 0.000 0.000 2.070 169 E HA -0.240 4.111 4.350 0.002 0.000 0.197 169 E C 1.325 177.919 176.600 -0.009 0.000 1.004 169 E CA 2.163 58.554 56.400 -0.015 0.000 0.805 169 E CB 0.209 29.902 29.700 -0.011 0.000 0.744 169 E HN 0.678 nan 8.360 nan 0.000 0.451 170 S N -0.008 115.690 115.700 -0.003 0.000 2.383 170 S HA -0.168 4.302 4.470 0.002 0.000 0.227 170 S C 1.765 176.391 174.600 0.042 0.000 1.026 170 S CA 1.175 59.401 58.200 0.043 0.000 0.981 170 S CB -0.258 62.990 63.200 0.081 0.000 0.818 170 S HN 0.296 nan 8.310 nan 0.000 0.472 171 E N 0.995 121.091 120.200 -0.173 0.000 2.077 171 E HA -0.096 4.255 4.350 0.002 0.000 0.193 171 E C 2.038 178.786 176.600 0.247 0.000 0.989 171 E CA 1.260 57.579 56.400 -0.135 0.000 0.800 171 E CB -0.354 29.263 29.700 -0.138 0.000 0.746 171 E HN 0.464 nan 8.360 nan 0.000 0.452 172 L N 0.621 121.892 121.223 0.080 0.000 2.046 172 L HA -0.174 4.167 4.340 0.002 0.000 0.208 172 L C 2.197 179.072 176.870 0.008 0.000 1.077 172 L CA 1.370 56.195 54.840 -0.025 0.000 0.747 172 L CB -0.282 41.689 42.059 -0.147 0.000 0.896 172 L HN -0.039 nan 8.230 nan 0.000 0.432 173 V N -0.428 119.518 119.914 0.053 0.000 2.287 173 V HA -0.319 3.802 4.120 0.002 0.000 0.248 173 V C 2.319 178.518 176.094 0.174 0.000 1.053 173 V CA 2.187 64.528 62.300 0.068 0.000 1.027 173 V CB -0.920 30.938 31.823 0.058 0.000 0.646 173 V HN 0.594 nan 8.190 nan 0.000 0.447 174 F N 2.044 122.089 119.950 0.158 0.000 2.095 174 F HA -0.073 4.455 4.527 0.002 0.000 0.298 174 F C 2.171 178.130 175.800 0.265 0.000 1.104 174 F CA 1.830 59.972 58.000 0.237 0.000 1.232 174 F CB -0.966 38.238 39.000 0.339 0.000 0.987 174 F HN 0.127 nan 8.300 nan 0.000 0.475 175 G N -0.323 108.591 108.800 0.190 0.000 2.422 175 G HA2 -0.188 3.773 3.960 0.002 0.000 0.218 175 G HA3 -0.188 3.773 3.960 0.002 0.000 0.218 175 G C 1.813 176.614 174.900 -0.165 0.000 1.146 175 G CA 0.802 45.918 45.100 0.026 0.000 0.769 175 G HN 0.653 nan 8.290 nan 0.000 0.547 176 A N 0.822 123.574 122.820 -0.114 0.000 1.902 176 A HA 0.003 4.324 4.320 0.002 0.000 0.217 176 A C 2.305 179.904 177.584 0.025 0.000 1.181 176 A CA 1.978 53.952 52.037 -0.104 0.000 0.623 176 A CB -0.337 18.628 19.000 -0.058 0.000 0.818 176 A HN 0.377 nan 8.150 nan 0.000 0.443 177 K N -1.153 119.300 120.400 0.088 0.000 2.057 177 K HA -0.162 4.159 4.320 0.002 0.000 0.206 177 K C 2.370 179.062 176.600 0.153 0.000 1.050 177 K CA 1.501 57.950 56.287 0.270 0.000 0.935 177 K CB -0.132 32.565 32.500 0.329 0.000 0.715 177 K HN 0.378 nan 8.250 nan 0.000 0.439 178 Q N 0.583 120.287 119.800 -0.160 0.000 2.124 178 Q HA -0.080 4.261 4.340 0.002 0.000 0.202 178 Q C 1.854 177.726 176.000 -0.214 0.000 0.977 178 Q CA 1.837 57.442 55.803 -0.330 0.000 0.850 178 Q CB -0.267 28.146 28.738 -0.542 0.000 0.901 178 Q HN 0.347 nan 8.270 nan 0.000 0.429 179 A N -0.866 121.830 122.820 -0.207 0.000 1.930 179 A HA -0.174 4.147 4.320 0.002 0.000 0.217 179 A C 1.808 179.414 177.584 0.036 0.000 1.175 179 A CA 1.376 53.236 52.037 -0.295 0.000 0.627 179 A CB -1.072 17.427 19.000 -0.835 0.000 0.815 179 A HN 0.661 nan 8.150 nan 0.000 0.443 180 W N 0.931 122.242 121.300 0.018 0.000 2.378 180 W HA -0.117 4.544 4.660 0.001 0.000 0.313 180 W C 2.339 178.843 176.519 -0.025 0.000 1.197 180 W CA 1.511 58.915 57.345 0.099 0.000 1.304 180 W CB -0.803 28.718 29.460 0.102 0.000 1.148 180 W HN 0.345 nan 8.180 nan 0.000 0.494 181 R N 0.266 120.711 120.500 -0.091 0.000 2.119 181 R HA -0.226 4.115 4.340 0.002 0.000 0.246 181 R C 1.623 177.778 176.300 -0.240 0.000 1.146 181 R CA 1.960 57.789 56.100 -0.451 0.000 0.962 181 R CB -0.636 29.067 30.300 -0.994 0.000 0.863 181 R HN 0.140 nan 8.270 nan 0.000 0.442 182 N N 0.030 118.640 118.700 -0.149 0.000 2.467 182 N HA 0.006 4.747 4.740 0.002 0.000 0.184 182 N C -0.397 175.083 175.510 -0.049 0.000 1.106 182 N CA 0.657 53.643 53.050 -0.108 0.000 0.892 182 N CB 0.392 38.817 38.487 -0.103 0.000 0.969 182 N HN 0.173 nan 8.380 nan 0.000 0.454 183 A N 1.743 124.582 122.820 0.032 0.000 2.410 183 A HA 0.316 4.636 4.320 0.002 0.000 0.292 183 A C -1.356 176.232 177.584 0.006 0.000 1.232 183 A CA -1.079 50.991 52.037 0.056 0.000 0.893 183 A CB 0.465 19.559 19.000 0.157 0.000 1.131 183 A HN -0.020 nan 8.150 nan 0.000 0.530 184 P HA -0.101 nan 4.420 nan 0.000 0.220 184 P C 1.068 178.325 177.300 -0.072 0.000 1.148 184 P CA 1.078 64.134 63.100 -0.074 0.000 0.803 184 P CB 0.174 31.794 31.700 -0.133 0.000 0.782 185 R N -2.071 118.356 120.500 -0.121 0.000 2.317 185 R HA 0.142 4.483 4.340 0.002 0.000 0.208 185 R C 0.257 176.570 176.300 0.021 0.000 0.914 185 R CA -0.096 55.947 56.100 -0.096 0.000 1.060 185 R CB -0.421 29.634 30.300 -0.408 0.000 1.015 185 R HN 0.177 nan 8.270 nan 0.000 0.498 186 C N 0.452 119.749 119.300 -0.005 0.000 2.265 186 C HA 0.243 4.703 4.460 0.002 0.000 0.332 186 C C 1.863 176.783 174.990 -0.117 0.000 1.248 186 C CA -0.714 58.318 59.018 0.024 0.000 1.727 186 C CB 0.479 28.312 27.740 0.156 0.000 2.348 186 C HN 0.286 nan 8.230 nan 0.000 0.519 187 V N 6.012 125.809 119.914 -0.195 0.000 3.306 187 V HA 0.176 4.297 4.120 0.002 0.000 0.264 187 V C 1.885 177.957 176.094 -0.038 0.000 1.149 187 V CA 2.224 64.283 62.300 -0.402 0.000 1.143 187 V CB -0.144 31.496 31.823 -0.304 0.000 0.767 187 V HN 1.079 nan 8.190 nan 0.000 0.476 188 G N -0.756 108.078 108.800 0.057 0.000 3.181 188 G HA2 -0.008 3.953 3.960 0.002 0.000 0.219 188 G HA3 -0.008 3.953 3.960 0.002 0.000 0.219 188 G C 1.352 176.297 174.900 0.076 0.000 1.182 188 G CA -0.257 44.910 45.100 0.111 0.000 0.791 188 G HN 0.438 nan 8.290 nan 0.000 0.537 189 R N -0.415 120.046 120.500 -0.065 0.000 2.285 189 R HA 0.020 4.361 4.340 0.002 0.000 0.213 189 R C 2.066 178.012 176.300 -0.590 0.000 1.068 189 R CA 0.157 55.945 56.100 -0.520 0.000 1.004 189 R CB -0.207 29.713 30.300 -0.633 0.000 0.873 189 R HN 0.382 nan 8.270 nan 0.000 0.467 190 I N 1.363 121.767 120.570 -0.277 0.000 2.399 190 I HA -0.297 3.874 4.170 0.002 0.000 0.254 190 I C 1.588 177.648 176.117 -0.095 0.000 1.146 190 I CA 1.654 62.948 61.300 -0.009 0.000 1.412 190 I CB 0.038 38.099 38.000 0.101 0.000 1.076 190 I HN 0.118 nan 8.210 nan 0.000 0.432 191 Q N -0.049 119.626 119.800 -0.209 0.000 2.365 191 Q HA -0.087 4.254 4.340 0.002 0.000 0.203 191 Q C 1.656 177.230 176.000 -0.709 0.000 0.929 191 Q CA 0.398 56.048 55.803 -0.255 0.000 0.948 191 Q CB -0.389 28.366 28.738 0.029 0.000 1.043 191 Q HN 0.823 nan 8.270 nan 0.000 0.505 192 W N -0.384 120.305 121.300 -1.019 0.000 2.374 192 W HA -0.042 4.619 4.660 0.002 0.000 0.288 192 W C 1.136 177.368 176.519 -0.478 0.000 1.218 192 W CA 1.073 57.639 57.345 -1.300 0.000 1.245 192 W CB -1.062 27.851 29.460 -0.911 0.000 1.126 192 W HN 0.076 nan 8.180 nan 0.000 0.545 193 G N 1.162 109.292 108.800 -1.118 0.000 2.744 193 G HA2 -0.130 3.831 3.960 0.002 0.000 0.211 193 G HA3 -0.130 3.831 3.960 0.002 0.000 0.211 193 G C 0.587 175.281 174.900 -0.342 0.000 1.143 193 G CA -0.120 44.415 45.100 -0.941 0.000 0.788 193 G HN 0.220 nan 8.290 nan 0.000 0.534 194 K N 0.144 120.441 120.400 -0.173 0.000 2.414 194 K HA 0.574 4.895 4.320 0.002 0.000 0.251 194 K C -1.730 175.001 176.600 0.217 0.000 1.037 194 K CA -0.702 55.598 56.287 0.020 0.000 0.980 194 K CB 0.581 33.108 32.500 0.046 0.000 1.280 194 K HN 0.040 nan 8.250 nan 0.000 0.451 195 L N 3.271 124.597 121.223 0.171 0.000 2.562 195 L HA 0.298 4.639 4.340 0.002 0.000 0.266 195 L C -1.543 175.338 176.870 0.018 0.000 0.949 195 L CA -0.338 54.616 54.840 0.190 0.000 0.879 195 L CB 1.973 44.219 42.059 0.313 0.000 1.278 195 L HN 0.538 nan 8.230 nan 0.000 0.404 196 Q N 3.069 122.829 119.800 -0.066 0.000 2.295 196 Q HA 0.572 4.913 4.340 0.002 0.000 0.259 196 Q C -1.533 174.150 176.000 -0.529 0.000 0.976 196 Q CA -0.038 55.554 55.803 -0.350 0.000 0.923 196 Q CB 1.266 29.714 28.738 -0.484 0.000 1.185 196 Q HN 0.522 nan 8.270 nan 0.000 0.410 197 V N 6.324 125.918 119.914 -0.534 0.000 2.347 197 V HA 0.404 4.524 4.120 0.002 0.000 0.280 197 V C -0.771 174.987 176.094 -0.560 0.000 1.021 197 V CA -0.574 61.475 62.300 -0.418 0.000 0.847 197 V CB 0.395 32.094 31.823 -0.208 0.000 0.990 197 V HN 0.645 nan 8.190 nan 0.000 0.444 198 F N 2.676 122.501 119.950 -0.208 0.000 2.410 198 F HA 0.395 4.923 4.527 0.002 0.000 0.349 198 F C 0.501 176.150 175.800 -0.251 0.000 1.117 198 F CA -0.926 56.949 58.000 -0.208 0.000 1.104 198 F CB 1.041 39.925 39.000 -0.195 0.000 1.122 198 F HN 0.423 nan 8.300 nan 0.000 0.483 199 D N 2.997 123.372 120.400 -0.042 0.000 2.380 199 D HA 0.402 5.043 4.640 0.002 0.000 0.230 199 D C 0.100 176.258 176.300 -0.236 0.000 1.154 199 D CA -0.053 53.856 54.000 -0.151 0.000 0.859 199 D CB 1.181 41.928 40.800 -0.088 0.000 1.045 199 D HN 0.607 nan 8.370 nan 0.000 0.495 200 A N 4.478 126.983 122.820 -0.525 0.000 2.574 200 A HA 0.161 4.482 4.320 0.002 0.000 0.283 200 A C 1.552 178.825 177.584 -0.518 0.000 1.270 200 A CA -0.371 51.079 52.037 -0.977 0.000 0.945 200 A CB 0.016 17.906 19.000 -1.849 0.000 1.127 200 A HN 0.548 nan 8.150 nan 0.000 0.522 201 R N 0.860 121.202 120.500 -0.264 0.000 2.316 201 R HA -0.043 4.298 4.340 0.002 0.000 0.202 201 R C 0.110 176.372 176.300 -0.062 0.000 1.029 201 R CA 1.031 57.055 56.100 -0.127 0.000 1.018 201 R CB 0.042 30.323 30.300 -0.030 0.000 0.888 201 R HN 0.610 nan 8.270 nan 0.000 0.471 202 D N -0.365 120.020 120.400 -0.025 0.000 2.434 202 D HA -0.028 4.613 4.640 0.002 0.000 0.232 202 D C -0.230 176.146 176.300 0.126 0.000 1.166 202 D CA -0.280 53.755 54.000 0.058 0.000 0.830 202 D CB -0.488 40.365 40.800 0.088 0.000 0.960 202 D HN -0.014 nan 8.370 nan 0.000 0.497 203 C N 1.460 120.805 119.300 0.076 0.000 2.369 203 C HA 0.493 4.954 4.460 0.002 0.000 0.358 203 C C 1.445 176.555 174.990 0.200 0.000 1.274 203 C CA -0.045 59.086 59.018 0.189 0.000 1.935 203 C CB 0.126 27.979 27.740 0.189 0.000 2.431 203 C HN 0.442 nan 8.230 nan 0.000 0.545 204 S N 2.586 118.454 115.700 0.280 0.000 2.819 204 S HA 0.343 4.814 4.470 0.002 0.000 0.249 204 S C -0.066 174.706 174.600 0.285 0.000 1.030 204 S CA 0.187 58.585 58.200 0.330 0.000 1.052 204 S CB -0.255 63.071 63.200 0.209 0.000 1.017 204 S HN 1.300 nan 8.310 nan 0.000 0.576 205 S N -0.548 115.324 115.700 0.287 0.000 2.565 205 S HA 0.778 5.249 4.470 0.002 0.000 0.269 205 S C 0.790 175.492 174.600 0.169 0.000 1.153 205 S CA -0.301 58.007 58.200 0.180 0.000 0.835 205 S CB 0.901 64.181 63.200 0.133 0.000 1.122 205 S HN 0.572 nan 8.310 nan 0.000 0.462 206 A N 1.071 123.967 122.820 0.128 0.000 1.933 206 A HA -0.100 4.221 4.320 0.002 0.000 0.218 206 A C 2.114 179.723 177.584 0.042 0.000 1.175 206 A CA 2.307 54.424 52.037 0.134 0.000 0.628 206 A CB -1.243 17.895 19.000 0.229 0.000 0.814 206 A HN 0.954 nan 8.150 nan 0.000 0.444 207 Q N 0.273 120.138 119.800 0.109 0.000 2.096 207 Q HA -0.193 4.148 4.340 0.002 0.000 0.204 207 Q C 1.780 177.759 176.000 -0.034 0.000 0.982 207 Q CA 2.377 58.163 55.803 -0.029 0.000 0.850 207 Q CB -0.399 28.417 28.738 0.131 0.000 0.901 207 Q HN 0.759 nan 8.270 nan 0.000 0.422 208 E N -0.544 119.695 120.200 0.066 0.000 2.072 208 E HA -0.158 4.193 4.350 0.002 0.000 0.191 208 E C 2.073 178.817 176.600 0.241 0.000 0.985 208 E CA 1.351 57.825 56.400 0.123 0.000 0.801 208 E CB -0.182 29.641 29.700 0.204 0.000 0.750 208 E HN 0.450 nan 8.360 nan 0.000 0.452 209 M N 0.081 119.785 119.600 0.174 0.000 2.108 209 M HA -0.214 4.267 4.480 0.002 0.000 0.257 209 M C 2.230 178.604 176.300 0.123 0.000 1.071 209 M CA 1.461 56.793 55.300 0.054 0.000 1.093 209 M CB -0.404 32.001 32.600 -0.325 0.000 1.345 209 M HN 0.121 nan 8.290 nan 0.000 0.403 210 F N 1.236 121.028 119.950 -0.263 0.000 2.102 210 F HA -0.178 4.350 4.527 0.002 0.000 0.298 210 F C 2.365 178.053 175.800 -0.188 0.000 1.105 210 F CA 1.915 59.686 58.000 -0.383 0.000 1.239 210 F CB -0.788 37.623 39.000 -0.983 0.000 0.991 210 F HN 0.046 nan 8.300 nan 0.000 0.474 211 T N -0.381 114.015 114.554 -0.264 0.000 2.684 211 T HA -0.249 4.102 4.350 0.002 0.000 0.267 211 T C 1.737 176.274 174.700 -0.270 0.000 1.036 211 T CA 1.933 63.828 62.100 -0.343 0.000 1.148 211 T CB -0.808 67.897 68.868 -0.272 0.000 0.863 211 T HN 0.276 nan 8.240 nan 0.000 0.436 212 Y N 0.993 121.242 120.300 -0.085 0.000 2.165 212 Y HA -0.054 4.497 4.550 0.002 0.000 0.286 212 Y C 2.250 178.106 175.900 -0.073 0.000 1.155 212 Y CA 0.600 58.669 58.100 -0.052 0.000 1.164 212 Y CB -0.584 37.962 38.460 0.144 0.000 0.978 212 Y HN 0.199 nan 8.280 nan 0.000 0.513 213 I N -1.690 118.967 120.570 0.144 0.000 2.252 213 I HA -0.345 3.826 4.170 0.002 0.000 0.245 213 I C 2.306 178.352 176.117 -0.117 0.000 1.102 213 I CA 0.938 62.256 61.300 0.029 0.000 1.385 213 I CB -0.442 37.580 38.000 0.036 0.000 1.064 213 I HN 0.277 nan 8.210 nan 0.000 0.414 214 C N 0.688 119.802 119.300 -0.310 0.000 2.429 214 C HA -0.141 4.320 4.460 0.002 0.000 0.277 214 C C 2.632 177.509 174.990 -0.188 0.000 1.262 214 C CA 0.850 59.672 59.018 -0.327 0.000 1.733 214 C CB -1.396 26.023 27.740 -0.534 0.000 2.010 214 C HN 0.550 nan 8.230 nan 0.000 0.483 215 N N 0.004 118.580 118.700 -0.206 0.000 2.084 215 N HA -0.148 4.593 4.740 0.002 0.000 0.190 215 N C 1.440 176.835 175.510 -0.192 0.000 1.030 215 N CA 1.558 54.478 53.050 -0.216 0.000 0.849 215 N CB -0.932 37.367 38.487 -0.312 0.000 1.012 215 N HN 0.744 nan 8.380 nan 0.000 0.423 216 H N 0.542 119.428 119.070 -0.306 0.000 2.289 216 H HA -0.039 4.518 4.556 0.002 0.000 0.296 216 H C 2.134 177.473 175.328 0.019 0.000 1.091 216 H CA 1.816 57.765 56.048 -0.166 0.000 1.274 216 H CB -0.107 29.614 29.762 -0.069 0.000 1.364 216 H HN 0.116 nan 8.280 nan 0.000 0.490 217 I N 0.621 121.319 120.570 0.214 0.000 2.163 217 I HA -0.286 3.885 4.170 0.002 0.000 0.243 217 I C 2.462 178.647 176.117 0.112 0.000 1.085 217 I CA 1.529 62.918 61.300 0.149 0.000 1.347 217 I CB -0.260 37.752 38.000 0.020 0.000 1.044 217 I HN 0.319 nan 8.210 nan 0.000 0.408 218 K N -0.108 120.324 120.400 0.053 0.000 2.032 218 K HA -0.263 4.057 4.320 0.002 0.000 0.209 218 K C 2.225 178.873 176.600 0.079 0.000 1.048 218 K CA 2.015 58.325 56.287 0.039 0.000 0.927 218 K CB -0.462 32.040 32.500 0.002 0.000 0.712 218 K HN 0.314 nan 8.250 nan 0.000 0.441 219 Y N 1.196 121.502 120.300 0.009 0.000 2.163 219 Y HA -0.189 4.362 4.550 0.002 0.000 0.288 219 Y C 2.267 178.225 175.900 0.096 0.000 1.136 219 Y CA 1.464 59.602 58.100 0.063 0.000 1.147 219 Y CB -0.277 38.260 38.460 0.127 0.000 0.987 219 Y HN 0.037 nan 8.280 nan 0.000 0.509 220 A N -0.668 122.303 122.820 0.251 0.000 1.933 220 A HA -0.152 4.169 4.320 0.002 0.000 0.218 220 A C 2.183 179.821 177.584 0.091 0.000 1.175 220 A CA 2.217 54.372 52.037 0.197 0.000 0.628 220 A CB -1.259 17.925 19.000 0.306 0.000 0.814 220 A HN 0.522 nan 8.150 nan 0.000 0.444 221 T N -0.654 113.949 114.554 0.082 0.000 2.732 221 T HA -0.074 4.277 4.350 0.002 0.000 0.261 221 T C 0.987 175.691 174.700 0.005 0.000 1.040 221 T CA 0.969 63.108 62.100 0.065 0.000 1.145 221 T CB -0.446 68.461 68.868 0.065 0.000 0.866 221 T HN 0.739 nan 8.240 nan 0.000 0.427 222 N N 0.565 119.240 118.700 -0.041 0.000 2.725 222 N HA -0.261 4.480 4.740 0.002 0.000 0.251 222 N C -0.656 174.826 175.510 -0.047 0.000 1.031 222 N CA 0.088 53.089 53.050 -0.082 0.000 0.720 222 N CB -0.459 37.936 38.487 -0.152 0.000 0.930 222 N HN 0.248 nan 8.380 nan 0.000 0.543 223 R N -1.620 118.865 120.500 -0.026 0.000 3.741 223 R HA -0.240 4.101 4.340 0.002 0.000 0.292 223 R C 1.310 177.597 176.300 -0.022 0.000 1.176 223 R CA 1.699 57.786 56.100 -0.021 0.000 0.794 223 R CB -1.889 28.395 30.300 -0.026 0.000 1.213 223 R HN 0.894 nan 8.270 nan 0.000 0.494 224 G N -1.051 107.745 108.800 -0.008 0.000 2.213 224 G HA2 -0.352 3.608 3.960 0.002 0.000 0.226 224 G HA3 -0.352 3.608 3.960 0.002 0.000 0.226 224 G C -0.012 174.882 174.900 -0.011 0.000 0.992 224 G CA 0.032 45.131 45.100 -0.001 0.000 0.632 224 G HN 0.532 nan 8.290 nan 0.000 0.511 225 N N 1.095 119.775 118.700 -0.034 0.000 3.034 225 N HA 0.415 5.156 4.740 0.002 0.000 0.265 225 N C 0.123 175.605 175.510 -0.046 0.000 1.166 225 N CA -0.629 52.384 53.050 -0.063 0.000 1.081 225 N CB -0.080 38.364 38.487 -0.071 0.000 1.378 225 N HN 0.141 nan 8.380 nan 0.000 0.520 226 L N 2.417 123.637 121.223 -0.004 0.000 2.485 226 L HA 0.164 4.505 4.340 0.002 0.000 0.275 226 L C 0.639 177.625 176.870 0.193 0.000 1.207 226 L CA 0.774 55.686 54.840 0.120 0.000 0.855 226 L CB 0.496 42.715 42.059 0.267 0.000 1.114 226 L HN 0.367 nan 8.230 nan 0.000 0.485 227 R N 1.371 121.996 120.500 0.208 0.000 2.561 227 R HA 0.442 4.783 4.340 0.002 0.000 0.297 227 R C -0.649 175.833 176.300 0.304 0.000 0.969 227 R CA -0.677 55.569 56.100 0.243 0.000 0.879 227 R CB 1.736 32.048 30.300 0.020 0.000 1.178 227 R HN 0.589 nan 8.270 nan 0.000 0.445 228 S N 1.488 117.376 115.700 0.314 0.000 2.549 228 S HA 0.421 4.892 4.470 0.002 0.000 0.283 228 S C -0.242 174.440 174.600 0.137 0.000 1.320 228 S CA -0.229 58.059 58.200 0.147 0.000 1.058 228 S CB 1.177 64.414 63.200 0.062 0.000 0.882 228 S HN 0.685 nan 8.310 nan 0.000 0.498 229 A N 2.758 125.619 122.820 0.067 0.000 2.572 229 A HA 0.841 5.162 4.320 0.002 0.000 0.295 229 A C -1.127 176.494 177.584 0.061 0.000 1.072 229 A CA -0.662 51.355 52.037 -0.034 0.000 0.691 229 A CB 1.236 20.141 19.000 -0.159 0.000 1.291 229 A HN 0.803 nan 8.150 nan 0.000 0.404 230 I N 0.401 120.997 120.570 0.044 0.000 2.722 230 I HA 0.651 4.822 4.170 0.002 0.000 0.295 230 I C -1.174 175.050 176.117 0.179 0.000 1.161 230 I CA -0.183 61.255 61.300 0.229 0.000 1.032 230 I CB 2.479 40.579 38.000 0.166 0.000 1.244 230 I HN 0.606 nan 8.210 nan 0.000 0.421 231 T N 6.034 120.726 114.554 0.230 0.000 2.809 231 T HA 0.443 4.794 4.350 0.002 0.000 0.284 231 T C -0.843 173.678 174.700 -0.299 0.000 0.992 231 T CA -0.356 61.733 62.100 -0.018 0.000 0.957 231 T CB 1.599 70.459 68.868 -0.013 0.000 0.942 231 T HN 0.254 nan 8.240 nan 0.000 0.439 232 V N 5.164 124.820 119.914 -0.429 0.000 2.311 232 V HA 0.459 4.580 4.120 0.002 0.000 0.275 232 V C -0.331 175.452 176.094 -0.519 0.000 1.022 232 V CA -0.787 61.269 62.300 -0.407 0.000 0.830 232 V CB -0.200 31.350 31.823 -0.455 0.000 1.012 232 V HN 0.718 nan 8.190 nan 0.000 0.452 233 F N 5.319 125.187 119.950 -0.136 0.000 2.352 233 F HA 0.467 4.995 4.527 0.002 0.000 0.304 233 F C -1.780 173.919 175.800 -0.168 0.000 1.215 233 F CA -2.326 55.523 58.000 -0.253 0.000 1.121 233 F CB 0.025 38.870 39.000 -0.259 0.000 1.329 233 F HN 0.280 nan 8.300 nan 0.000 0.528 234 P HA 0.026 nan 4.420 nan 0.000 0.268 234 P C -1.084 176.248 177.300 0.053 0.000 1.204 234 P CA -0.287 62.730 63.100 -0.138 0.000 0.768 234 P CB 0.240 31.677 31.700 -0.438 0.000 0.842 235 Q N 3.718 123.525 119.800 0.012 0.000 2.428 235 Q HA 0.069 4.410 4.340 0.002 0.000 0.276 235 Q C -0.128 175.798 176.000 -0.123 0.000 1.059 235 Q CA -0.213 55.389 55.803 -0.335 0.000 0.923 235 Q CB 0.466 28.765 28.738 -0.732 0.000 1.283 235 Q HN 0.338 nan 8.270 nan 0.000 0.447 236 R N 0.427 120.832 120.500 -0.158 0.000 2.619 236 R HA 0.172 4.513 4.340 0.002 0.000 0.268 236 R C -0.573 175.676 176.300 -0.085 0.000 0.990 236 R CA 0.851 56.907 56.100 -0.073 0.000 1.092 236 R CB 0.124 30.363 30.300 -0.101 0.000 0.935 236 R HN 0.747 nan 8.270 nan 0.000 0.415 237 A N 4.285 127.092 122.820 -0.022 0.000 2.393 237 A HA 0.460 4.781 4.320 0.002 0.000 0.306 237 A C -1.889 175.689 177.584 -0.011 0.000 1.050 237 A CA -1.526 50.500 52.037 -0.018 0.000 0.724 237 A CB 1.626 20.643 19.000 0.027 0.000 1.248 237 A HN 0.411 nan 8.150 nan 0.000 0.424 238 P HA -0.189 nan 4.420 nan 0.000 0.217 238 P C 1.768 179.068 177.300 -0.000 0.000 1.162 238 P CA 2.370 65.465 63.100 -0.009 0.000 0.901 238 P CB 0.143 31.840 31.700 -0.004 0.000 0.793 239 G N -0.360 108.445 108.800 0.008 0.000 2.446 239 G HA2 -0.194 3.767 3.960 0.002 0.000 0.217 239 G HA3 -0.194 3.767 3.960 0.002 0.000 0.217 239 G C 0.779 175.683 174.900 0.006 0.000 1.168 239 G CA 0.990 46.096 45.100 0.010 0.000 0.771 239 G HN 0.411 nan 8.290 nan 0.000 0.551 240 R N -1.577 118.927 120.500 0.007 0.000 2.930 240 R HA 0.678 5.019 4.340 0.002 0.000 0.257 240 R C 0.342 176.639 176.300 -0.005 0.000 1.107 240 R CA -0.250 55.851 56.100 0.000 0.000 0.999 240 R CB 0.196 30.496 30.300 -0.000 0.000 1.209 240 R HN 0.102 nan 8.270 nan 0.000 0.486 241 G N -0.050 108.738 108.800 -0.019 0.000 2.664 241 G HA2 0.188 4.149 3.960 0.002 0.000 0.242 241 G HA3 0.188 4.149 3.960 0.002 0.000 0.242 241 G C -0.869 174.012 174.900 -0.031 0.000 1.225 241 G CA -0.448 44.639 45.100 -0.022 0.000 0.849 241 G HN 0.586 nan 8.290 nan 0.000 0.581 242 D N -0.422 119.975 120.400 -0.005 0.000 2.225 242 D HA 0.289 4.930 4.640 0.002 0.000 0.249 242 D C 0.000 176.308 176.300 0.012 0.000 1.052 242 D CA -0.020 54.010 54.000 0.049 0.000 0.909 242 D CB 1.060 41.901 40.800 0.068 0.000 1.186 242 D HN 0.101 nan 8.370 nan 0.000 0.431 243 F N 1.682 121.658 119.950 0.044 0.000 2.538 243 F HA 0.186 4.714 4.527 0.002 0.000 0.371 243 F C 1.271 177.101 175.800 0.051 0.000 1.087 243 F CA 0.326 58.343 58.000 0.029 0.000 1.250 243 F CB 0.435 39.446 39.000 0.018 0.000 1.110 243 F HN -0.166 nan 8.300 nan 0.000 0.570 244 R N 3.470 124.097 120.500 0.211 0.000 2.626 244 R HA 0.490 4.831 4.340 0.002 0.000 0.274 244 R C -1.282 175.158 176.300 0.233 0.000 1.031 244 R CA -0.950 55.280 56.100 0.216 0.000 0.898 244 R CB 2.159 32.603 30.300 0.240 0.000 1.222 244 R HN 0.592 nan 8.270 nan 0.000 0.455 245 I N 1.833 122.523 120.570 0.199 0.000 2.336 245 I HA 0.180 4.351 4.170 0.002 0.000 0.292 245 I C 0.604 176.919 176.117 0.331 0.000 0.991 245 I CA -0.336 61.087 61.300 0.204 0.000 1.227 245 I CB 1.109 39.172 38.000 0.106 0.000 1.366 245 I HN 0.526 nan 8.210 nan 0.000 0.466 246 W N 3.314 124.641 121.300 0.043 0.000 2.409 246 W HA -0.040 4.621 4.660 0.002 0.000 0.299 246 W C 0.953 177.563 176.519 0.151 0.000 1.203 246 W CA 0.099 57.527 57.345 0.139 0.000 1.298 246 W CB -0.836 28.678 29.460 0.090 0.000 1.127 246 W HN 0.392 nan 8.180 nan 0.000 0.528 247 N N 0.310 119.164 118.700 0.256 0.000 2.407 247 N HA -0.026 4.715 4.740 0.002 0.000 0.250 247 N C 1.316 176.883 175.510 0.096 0.000 1.236 247 N CA 0.953 54.079 53.050 0.127 0.000 0.879 247 N CB 0.683 39.185 38.487 0.025 0.000 1.088 247 N HN -0.059 nan 8.380 nan 0.000 0.450 248 S N 1.083 116.836 115.700 0.089 0.000 2.436 248 S HA -0.045 4.426 4.470 0.002 0.000 0.228 248 S C 0.337 174.932 174.600 -0.008 0.000 1.014 248 S CA 0.665 58.901 58.200 0.060 0.000 0.950 248 S CB 0.075 63.343 63.200 0.114 0.000 0.784 248 S HN 0.657 nan 8.310 nan 0.000 0.504 249 Q N -0.723 119.059 119.800 -0.030 0.000 2.456 249 Q HA 0.521 4.862 4.340 0.002 0.000 0.283 249 Q C 0.288 176.204 176.000 -0.140 0.000 1.084 249 Q CA -0.604 55.139 55.803 -0.101 0.000 0.801 249 Q CB 1.886 30.585 28.738 -0.065 0.000 1.434 249 Q HN 0.092 nan 8.270 nan 0.000 0.419 250 L N 0.049 121.163 121.223 -0.182 0.000 2.131 250 L HA -0.000 4.341 4.340 0.002 0.000 0.210 250 L C 0.331 177.051 176.870 -0.250 0.000 1.092 250 L CA 0.874 55.605 54.840 -0.181 0.000 0.759 250 L CB 0.080 42.024 42.059 -0.191 0.000 0.903 250 L HN 0.275 nan 8.230 nan 0.000 0.435 251 V N 0.796 120.471 119.914 -0.397 0.000 2.483 251 V HA 0.482 4.603 4.120 0.002 0.000 0.297 251 V C -0.261 175.295 176.094 -0.897 0.000 1.027 251 V CA -0.694 61.189 62.300 -0.694 0.000 0.855 251 V CB 1.754 33.002 31.823 -0.959 0.000 0.995 251 V HN 0.171 nan 8.190 nan 0.000 0.424 252 R N 2.702 122.806 120.500 -0.661 0.000 2.739 252 R HA 0.534 4.875 4.340 0.002 0.000 0.271 252 R C -1.885 174.188 176.300 -0.378 0.000 1.010 252 R CA -0.838 55.002 56.100 -0.434 0.000 0.897 252 R CB 2.566 32.773 30.300 -0.156 0.000 1.236 252 R HN 0.559 nan 8.270 nan 0.000 0.466 253 Y N 0.340 120.631 120.300 -0.015 0.000 2.323 253 Y HA 0.418 4.969 4.550 0.001 0.000 0.331 253 Y C 0.910 176.778 175.900 -0.052 0.000 1.092 253 Y CA -0.665 57.443 58.100 0.013 0.000 1.150 253 Y CB 1.317 39.861 38.460 0.140 0.000 1.200 253 Y HN 0.720 nan 8.280 nan 0.000 0.472 254 A N 1.949 124.799 122.820 0.049 0.000 2.583 254 A HA 0.424 4.745 4.320 0.002 0.000 0.231 254 A C 0.716 178.078 177.584 -0.371 0.000 1.065 254 A CA 0.574 52.474 52.037 -0.228 0.000 0.760 254 A CB -0.348 18.413 19.000 -0.398 0.000 1.001 254 A HN 0.977 nan 8.150 nan 0.000 0.509 255 G N 0.561 109.123 108.800 -0.396 0.000 2.675 255 G HA2 0.540 4.500 3.960 0.002 0.000 0.297 255 G HA3 0.540 4.500 3.960 0.002 0.000 0.297 255 G C -1.210 173.534 174.900 -0.261 0.000 1.399 255 G CA -0.274 44.648 45.100 -0.296 0.000 0.981 255 G HN 0.500 nan 8.290 nan 0.000 0.519 256 Y N 1.727 122.042 120.300 0.025 0.000 2.434 256 Y HA 0.470 5.021 4.550 0.002 0.000 0.341 256 Y C 0.825 176.728 175.900 0.005 0.000 0.965 256 Y CA -1.391 56.724 58.100 0.025 0.000 1.205 256 Y CB 1.223 39.694 38.460 0.018 0.000 1.121 256 Y HN 0.553 nan 8.280 nan 0.000 0.507 257 R N 2.953 123.541 120.500 0.146 0.000 2.522 257 R HA 0.104 4.445 4.340 0.002 0.000 0.284 257 R C -0.418 175.928 176.300 0.076 0.000 1.032 257 R CA 0.182 56.333 56.100 0.085 0.000 1.049 257 R CB 0.312 30.651 30.300 0.065 0.000 0.956 257 R HN 0.555 nan 8.270 nan 0.000 0.422 258 Q N 2.798 122.628 119.800 0.050 0.000 2.241 258 Q HA 0.136 4.477 4.340 0.002 0.000 0.262 258 Q C 0.609 176.620 176.000 0.019 0.000 1.014 258 Q CA -0.791 55.031 55.803 0.031 0.000 0.885 258 Q CB 1.119 29.872 28.738 0.026 0.000 1.311 258 Q HN 0.655 nan 8.270 nan 0.000 0.461 259 Q N 0.960 120.765 119.800 0.008 0.000 2.096 259 Q HA -0.191 4.149 4.340 0.002 0.000 0.208 259 Q C 0.781 176.785 176.000 0.007 0.000 0.993 259 Q CA 1.935 57.740 55.803 0.004 0.000 0.862 259 Q CB 0.027 28.763 28.738 -0.003 0.000 0.915 259 Q HN 0.686 nan 8.270 nan 0.000 0.416 260 D N -1.530 118.875 120.400 0.007 0.000 2.352 260 D HA 0.032 4.673 4.640 0.002 0.000 0.232 260 D C 1.160 177.467 176.300 0.011 0.000 1.055 260 D CA 0.816 54.821 54.000 0.008 0.000 0.891 260 D CB 0.068 40.871 40.800 0.006 0.000 0.897 260 D HN 0.395 nan 8.370 nan 0.000 0.529 261 G N 1.366 110.175 108.800 0.015 0.000 2.257 261 G HA2 -0.369 3.592 3.960 0.002 0.000 0.267 261 G HA3 -0.369 3.592 3.960 0.002 0.000 0.267 261 G C 0.638 175.549 174.900 0.019 0.000 0.984 261 G CA 0.727 45.838 45.100 0.018 0.000 0.626 261 G HN 0.657 nan 8.290 nan 0.000 0.540 262 S N -0.868 114.841 115.700 0.016 0.000 2.596 262 S HA 0.623 5.094 4.470 0.002 0.000 0.260 262 S C 0.178 174.787 174.600 0.015 0.000 1.336 262 S CA 0.038 58.246 58.200 0.013 0.000 0.993 262 S CB 2.200 65.407 63.200 0.011 0.000 0.923 262 S HN 1.112 nan 8.310 nan 0.000 0.567 263 V N 1.471 121.385 119.914 0.001 0.000 2.555 263 V HA 0.605 4.726 4.120 0.002 0.000 0.302 263 V C 0.042 176.124 176.094 -0.020 0.000 1.038 263 V CA -0.931 61.365 62.300 -0.006 0.000 0.887 263 V CB 1.487 33.288 31.823 -0.037 0.000 0.991 263 V HN 0.992 nan 8.190 nan 0.000 0.434 264 R N 3.201 123.716 120.500 0.025 0.000 2.294 264 R HA 0.771 5.112 4.340 0.002 0.000 0.319 264 R C 0.386 176.670 176.300 -0.027 0.000 0.984 264 R CA 0.947 57.066 56.100 0.032 0.000 0.861 264 R CB 0.989 31.362 30.300 0.122 0.000 1.104 264 R HN 1.339 nan 8.270 nan 0.000 0.451 265 G N 2.649 111.361 108.800 -0.147 0.000 2.484 265 G HA2 -0.225 3.736 3.960 0.002 0.000 0.225 265 G HA3 -0.225 3.736 3.960 0.002 0.000 0.225 265 G C -1.374 173.186 174.900 -0.568 0.000 1.250 265 G CA -0.012 44.925 45.100 -0.272 0.000 0.926 265 G HN 0.738 nan 8.290 nan 0.000 0.581 266 D N 1.517 121.671 120.400 -0.410 0.000 2.359 266 D HA 0.574 5.215 4.640 0.002 0.000 0.230 266 D C -1.096 175.079 176.300 -0.209 0.000 1.118 266 D CA -2.044 51.697 54.000 -0.431 0.000 0.844 266 D CB 1.475 42.324 40.800 0.081 0.000 1.059 266 D HN -0.004 nan 8.370 nan 0.000 0.493 267 P HA -0.033 nan 4.420 nan 0.000 0.225 267 P C 0.822 178.121 177.300 -0.001 0.000 1.148 267 P CA 0.634 63.685 63.100 -0.082 0.000 0.779 267 P CB 0.257 31.920 31.700 -0.062 0.000 0.780 268 A N -0.510 122.325 122.820 0.025 0.000 2.172 268 A HA -0.088 4.233 4.320 0.002 0.000 0.216 268 A C 1.517 179.158 177.584 0.095 0.000 1.154 268 A CA 1.208 53.299 52.037 0.089 0.000 0.701 268 A CB -0.743 18.332 19.000 0.125 0.000 0.789 268 A HN 0.140 nan 8.150 nan 0.000 0.465 269 N N -0.769 117.964 118.700 0.055 0.000 2.235 269 N HA 0.139 4.880 4.740 0.002 0.000 0.231 269 N C 1.012 176.528 175.510 0.011 0.000 1.177 269 N CA 0.164 53.241 53.050 0.044 0.000 0.874 269 N CB 0.759 39.264 38.487 0.031 0.000 1.097 269 N HN 0.164 nan 8.380 nan 0.000 0.518 270 V N 0.862 120.787 119.914 0.019 0.000 2.343 270 V HA -0.199 3.922 4.120 0.002 0.000 0.247 270 V C 2.346 178.459 176.094 0.031 0.000 1.051 270 V CA 1.687 63.998 62.300 0.018 0.000 1.036 270 V CB -0.176 31.666 31.823 0.032 0.000 0.654 270 V HN 0.353 nan 8.190 nan 0.000 0.451 271 E N -0.409 119.822 120.200 0.050 0.000 2.028 271 E HA -0.223 4.128 4.350 0.002 0.000 0.191 271 E C 2.193 178.747 176.600 -0.076 0.000 0.988 271 E CA 1.536 57.955 56.400 0.031 0.000 0.799 271 E CB -0.149 29.636 29.700 0.141 0.000 0.755 271 E HN 0.495 nan 8.360 nan 0.000 0.447 272 I N 0.989 121.521 120.570 -0.064 0.000 2.264 272 I HA -0.259 3.912 4.170 0.002 0.000 0.248 272 I C 2.108 178.176 176.117 -0.082 0.000 1.111 272 I CA 1.543 62.765 61.300 -0.131 0.000 1.382 272 I CB -0.331 37.647 38.000 -0.038 0.000 1.060 272 I HN 0.084 nan 8.210 nan 0.000 0.418 273 T N 0.021 114.556 114.554 -0.031 0.000 2.635 273 T HA -0.261 4.090 4.350 0.002 0.000 0.267 273 T C 1.812 176.582 174.700 0.116 0.000 1.040 273 T CA 2.020 64.145 62.100 0.042 0.000 1.156 273 T CB -0.388 68.495 68.868 0.024 0.000 0.863 273 T HN 0.445 nan 8.240 nan 0.000 0.430 274 E N 0.338 120.578 120.200 0.067 0.000 2.153 274 E HA -0.047 4.304 4.350 0.002 0.000 0.194 274 E C 2.151 178.777 176.600 0.043 0.000 0.988 274 E CA 0.663 57.104 56.400 0.067 0.000 0.811 274 E CB -0.231 29.491 29.700 0.037 0.000 0.746 274 E HN 0.421 nan 8.360 nan 0.000 0.466 275 L N -0.201 121.009 121.223 -0.021 0.000 2.027 275 L HA -0.222 4.119 4.340 0.002 0.000 0.206 275 L C 2.527 179.473 176.870 0.127 0.000 1.074 275 L CA 0.748 55.595 54.840 0.011 0.000 0.745 275 L CB -0.376 41.591 42.059 -0.153 0.000 0.898 275 L HN 0.337 nan 8.230 nan 0.000 0.433 276 C N 0.185 119.521 119.300 0.060 0.000 2.398 276 C HA -0.202 4.259 4.460 0.002 0.000 0.276 276 C C 2.724 177.876 174.990 0.271 0.000 1.222 276 C CA 0.709 59.782 59.018 0.093 0.000 1.746 276 C CB -0.770 26.940 27.740 -0.051 0.000 2.039 276 C HN 0.428 nan 8.230 nan 0.000 0.470 277 I N 0.410 121.164 120.570 0.306 0.000 2.226 277 I HA -0.271 3.900 4.170 0.002 0.000 0.245 277 I C 2.800 178.977 176.117 0.100 0.000 1.100 277 I CA 1.707 63.142 61.300 0.226 0.000 1.374 277 I CB -0.704 37.394 38.000 0.163 0.000 1.057 277 I HN 0.493 nan 8.210 nan 0.000 0.413 278 Q N 0.673 120.511 119.800 0.062 0.000 2.167 278 Q HA -0.224 4.117 4.340 0.002 0.000 0.202 278 Q C 1.265 177.167 176.000 -0.163 0.000 0.970 278 Q CA 1.580 57.350 55.803 -0.055 0.000 0.855 278 Q CB -0.024 28.665 28.738 -0.081 0.000 0.911 278 Q HN 0.594 nan 8.270 nan 0.000 0.438 279 H N -1.351 117.693 119.070 -0.042 0.000 2.555 279 H HA 0.248 4.805 4.556 0.002 0.000 0.283 279 H C 0.622 175.916 175.328 -0.058 0.000 1.037 279 H CA 0.708 56.704 56.048 -0.087 0.000 1.169 279 H CB 0.553 30.214 29.762 -0.168 0.000 1.375 279 H HN 0.513 nan 8.280 nan 0.000 0.582 280 G N -0.417 108.418 108.800 0.057 0.000 2.144 280 G HA2 -0.257 3.704 3.960 0.002 0.000 0.218 280 G HA3 -0.257 3.704 3.960 0.002 0.000 0.218 280 G C -0.140 174.822 174.900 0.103 0.000 0.988 280 G CA -0.202 44.920 45.100 0.037 0.000 0.659 280 G HN 0.388 nan 8.290 nan 0.000 0.522 281 W N 2.418 123.693 121.300 -0.042 0.000 2.266 281 W HA 0.625 5.286 4.660 0.001 0.000 0.317 281 W C 0.352 176.862 176.519 -0.015 0.000 1.310 281 W CA 0.186 57.512 57.345 -0.032 0.000 1.207 281 W CB 0.748 30.197 29.460 -0.019 0.000 1.199 281 W HN 0.057 nan 8.180 nan 0.000 0.544 282 T N 9.713 123.934 114.554 -0.555 0.000 2.723 282 T HA 0.209 4.560 4.350 0.002 0.000 0.297 282 T C -2.089 171.861 174.700 -1.251 0.000 0.925 282 T CA -0.865 60.847 62.100 -0.646 0.000 1.030 282 T CB 0.421 69.080 68.868 -0.349 0.000 0.905 282 T HN 0.217 nan 8.240 nan 0.000 0.502 283 P HA 0.386 nan 4.420 nan 0.000 0.279 283 P C 0.484 177.391 177.300 -0.656 0.000 1.252 283 P CA -0.400 61.928 63.100 -1.286 0.000 0.811 283 P CB 0.820 32.152 31.700 -0.614 0.000 1.035 284 G N 1.040 109.648 108.800 -0.321 0.000 2.509 284 G HA2 0.283 4.244 3.960 0.002 0.000 0.269 284 G HA3 0.283 4.244 3.960 0.002 0.000 0.269 284 G C 0.185 174.849 174.900 -0.393 0.000 1.416 284 G CA -0.508 44.508 45.100 -0.141 0.000 1.052 284 G HN 0.686 nan 8.290 nan 0.000 0.542 285 N N -1.101 117.467 118.700 -0.219 0.000 2.390 285 N HA 0.215 4.956 4.740 0.002 0.000 0.259 285 N C 0.380 175.898 175.510 0.013 0.000 1.395 285 N CA 0.052 52.913 53.050 -0.316 0.000 0.852 285 N CB 0.404 38.730 38.487 -0.270 0.000 1.371 285 N HN 0.646 nan 8.380 nan 0.000 0.491 286 G N 0.201 109.120 108.800 0.199 0.000 2.535 286 G HA2 0.351 4.312 3.960 0.002 0.000 0.303 286 G HA3 0.351 4.312 3.960 0.002 0.000 0.303 286 G C 0.473 175.479 174.900 0.176 0.000 1.237 286 G CA -0.734 44.474 45.100 0.180 0.000 0.986 286 G HN 0.132 nan 8.290 nan 0.000 0.494 287 R N -1.239 119.267 120.500 0.011 0.000 2.246 287 R HA 0.129 4.470 4.340 0.002 0.000 0.199 287 R C -0.157 175.739 176.300 -0.674 0.000 0.984 287 R CA 0.649 56.577 56.100 -0.287 0.000 1.015 287 R CB 0.134 30.196 30.300 -0.395 0.000 0.930 287 R HN 0.384 nan 8.270 nan 0.000 0.475 288 F N 0.638 120.538 119.950 -0.084 0.000 2.688 288 F HA 0.247 4.775 4.527 0.002 0.000 0.376 288 F C -0.720 175.038 175.800 -0.070 0.000 1.428 288 F CA -1.167 56.525 58.000 -0.513 0.000 1.156 288 F CB 0.594 39.112 39.000 -0.802 0.000 1.141 288 F HN -0.278 nan 8.300 nan 0.000 0.521 289 D N 1.572 122.143 120.400 0.285 0.000 2.317 289 D HA 0.201 4.841 4.640 0.002 0.000 0.252 289 D C 0.243 176.794 176.300 0.418 0.000 1.174 289 D CA 0.181 54.411 54.000 0.384 0.000 0.866 289 D CB 2.160 43.244 40.800 0.473 0.000 1.127 289 D HN -0.071 nan 8.370 nan 0.000 0.467 290 V N 3.653 123.773 119.914 0.342 0.000 2.637 290 V HA 0.036 4.157 4.120 0.002 0.000 0.296 290 V C 0.970 177.052 176.094 -0.021 0.000 1.046 290 V CA -0.326 62.052 62.300 0.131 0.000 1.066 290 V CB 0.602 32.453 31.823 0.047 0.000 0.968 290 V HN 0.352 nan 8.190 nan 0.000 0.483 291 L N 7.689 128.801 121.223 -0.185 0.000 2.418 291 L HA 0.382 4.723 4.340 0.002 0.000 0.265 291 L C -1.738 174.868 176.870 -0.440 0.000 1.143 291 L CA -1.445 53.146 54.840 -0.415 0.000 0.809 291 L CB 1.180 43.029 42.059 -0.350 0.000 1.124 291 L HN 0.500 nan 8.230 nan 0.000 0.456 292 P HA 0.218 nan 4.420 nan 0.000 0.276 292 P C -1.137 175.977 177.300 -0.310 0.000 1.261 292 P CA -0.461 62.356 63.100 -0.471 0.000 0.800 292 P CB 0.881 32.167 31.700 -0.690 0.000 1.066 293 L N 0.838 121.966 121.223 -0.158 0.000 2.325 293 L HA 0.413 4.754 4.340 0.002 0.000 0.279 293 L C 0.383 177.184 176.870 -0.114 0.000 1.054 293 L CA -0.775 54.020 54.840 -0.075 0.000 0.804 293 L CB 0.547 42.646 42.059 0.065 0.000 1.200 293 L HN 0.197 nan 8.230 nan 0.000 0.436 294 L N 4.838 125.982 121.223 -0.132 0.000 2.294 294 L HA 0.503 4.844 4.340 0.002 0.000 0.283 294 L C -0.693 176.043 176.870 -0.223 0.000 1.015 294 L CA -0.173 54.490 54.840 -0.294 0.000 0.831 294 L CB 1.192 42.978 42.059 -0.454 0.000 1.217 294 L HN 0.436 nan 8.230 nan 0.000 0.420 295 L N 3.962 125.081 121.223 -0.173 0.000 2.346 295 L HA 0.545 4.886 4.340 0.002 0.000 0.276 295 L C -0.472 176.320 176.870 -0.129 0.000 1.006 295 L CA -0.471 54.338 54.840 -0.053 0.000 0.817 295 L CB 2.117 44.234 42.059 0.096 0.000 1.272 295 L HN 0.563 nan 8.230 nan 0.000 0.421 296 Q N 2.352 122.113 119.800 -0.065 0.000 2.309 296 Q HA 0.667 5.008 4.340 0.002 0.000 0.270 296 Q C -1.061 174.880 176.000 -0.099 0.000 1.023 296 Q CA -0.524 55.235 55.803 -0.072 0.000 0.758 296 Q CB 2.202 30.977 28.738 0.062 0.000 1.247 296 Q HN 0.784 nan 8.270 nan 0.000 0.455 297 A N 4.878 127.583 122.820 -0.192 0.000 2.286 297 A HA 0.631 4.952 4.320 0.002 0.000 0.286 297 A C -2.401 174.909 177.584 -0.456 0.000 1.097 297 A CA -1.546 50.206 52.037 -0.476 0.000 0.821 297 A CB 0.116 18.955 19.000 -0.268 0.000 1.076 297 A HN 0.610 nan 8.150 nan 0.000 0.490 298 P HA 0.034 nan 4.420 nan 0.000 0.260 298 P C -0.582 176.617 177.300 -0.169 0.000 1.172 298 P CA 0.885 63.778 63.100 -0.345 0.000 0.760 298 P CB 0.141 31.647 31.700 -0.322 0.000 0.773 299 D N 0.061 120.408 120.400 -0.089 0.000 2.911 299 D HA -0.171 4.470 4.640 0.002 0.000 0.227 299 D C 0.021 176.301 176.300 -0.033 0.000 1.164 299 D CA 1.283 55.261 54.000 -0.038 0.000 0.782 299 D CB -0.516 40.265 40.800 -0.031 0.000 1.094 299 D HN 0.463 nan 8.370 nan 0.000 0.425 300 E N -0.576 119.595 120.200 -0.049 0.000 2.244 300 E HA 0.659 5.010 4.350 0.002 0.000 0.266 300 E C 0.087 176.666 176.600 -0.035 0.000 0.914 300 E CA -0.714 55.659 56.400 -0.045 0.000 0.794 300 E CB 1.711 31.369 29.700 -0.070 0.000 1.210 300 E HN 0.146 nan 8.360 nan 0.000 0.414 301 A N 3.237 126.035 122.820 -0.036 0.000 2.483 301 A HA 0.278 4.599 4.320 0.002 0.000 0.238 301 A C -1.966 175.497 177.584 -0.202 0.000 1.070 301 A CA -0.716 51.284 52.037 -0.062 0.000 0.770 301 A CB -0.586 18.402 19.000 -0.019 0.000 1.008 301 A HN 0.270 nan 8.150 nan 0.000 0.497 302 P HA 0.208 nan 4.420 nan 0.000 0.272 302 P C -0.540 176.447 177.300 -0.522 0.000 1.230 302 P CA 0.018 62.720 63.100 -0.664 0.000 0.788 302 P CB 0.719 31.524 31.700 -1.492 0.000 0.949 303 E N 0.268 120.212 120.200 -0.427 0.000 2.227 303 E HA 0.435 4.786 4.350 0.002 0.000 0.268 303 E C -0.918 175.309 176.600 -0.621 0.000 0.907 303 E CA -1.078 55.044 56.400 -0.464 0.000 0.786 303 E CB 1.788 31.264 29.700 -0.374 0.000 1.191 303 E HN 0.265 nan 8.360 nan 0.000 0.411 304 L N 3.124 123.901 121.223 -0.744 0.000 2.289 304 L HA 0.467 4.808 4.340 0.002 0.000 0.285 304 L C -1.590 174.693 176.870 -0.978 0.000 1.049 304 L CA 0.031 54.488 54.840 -0.637 0.000 0.804 304 L CB 0.267 42.106 42.059 -0.367 0.000 1.195 304 L HN 0.387 nan 8.230 nan 0.000 0.428 305 F N 3.935 123.644 119.950 -0.402 0.000 2.561 305 F HA 0.477 5.005 4.527 0.002 0.000 0.313 305 F C -0.336 175.213 175.800 -0.418 0.000 1.126 305 F CA -0.913 56.716 58.000 -0.619 0.000 0.918 305 F CB 1.821 40.030 39.000 -1.319 0.000 1.199 305 F HN 0.019 nan 8.300 nan 0.000 0.444 306 V N 4.423 124.275 119.914 -0.102 0.000 2.498 306 V HA 0.246 4.367 4.120 0.002 0.000 0.279 306 V C 0.253 176.455 176.094 0.179 0.000 1.048 306 V CA -0.716 61.596 62.300 0.019 0.000 0.967 306 V CB 1.246 33.119 31.823 0.083 0.000 0.988 306 V HN 0.541 nan 8.190 nan 0.000 0.473 307 L N 7.224 128.557 121.223 0.183 0.000 2.410 307 L HA 0.271 4.612 4.340 0.002 0.000 0.273 307 L C -2.050 174.916 176.870 0.159 0.000 1.144 307 L CA -1.498 53.478 54.840 0.226 0.000 0.863 307 L CB 0.605 42.727 42.059 0.104 0.000 1.140 307 L HN 0.463 nan 8.230 nan 0.000 0.463 308 P HA 0.070 nan 4.420 nan 0.000 0.263 308 P C -2.093 175.250 177.300 0.072 0.000 1.195 308 P CA -1.025 62.138 63.100 0.105 0.000 0.762 308 P CB 0.298 32.045 31.700 0.078 0.000 0.799 309 P HA -0.217 nan 4.420 nan 0.000 0.216 309 P C 1.460 178.788 177.300 0.047 0.000 1.150 309 P CA 1.331 64.470 63.100 0.065 0.000 0.843 309 P CB -0.184 31.559 31.700 0.073 0.000 0.787 310 E N 0.169 120.393 120.200 0.039 0.000 2.267 310 E HA -0.174 4.177 4.350 0.002 0.000 0.197 310 E C 1.770 178.380 176.600 0.018 0.000 0.998 310 E CA 1.144 57.560 56.400 0.026 0.000 0.830 310 E CB -1.240 28.473 29.700 0.021 0.000 0.751 310 E HN 0.310 nan 8.360 nan 0.000 0.491 311 L N 1.019 122.252 121.223 0.016 0.000 2.313 311 L HA 0.056 4.397 4.340 0.002 0.000 0.214 311 L C 0.818 177.695 176.870 0.011 0.000 1.119 311 L CA 0.289 55.132 54.840 0.005 0.000 0.809 311 L CB 0.244 42.295 42.059 -0.014 0.000 0.933 311 L HN -0.067 nan 8.230 nan 0.000 0.449 312 V N 2.161 122.085 119.914 0.016 0.000 2.339 312 V HA 0.118 4.239 4.120 0.002 0.000 0.261 312 V C 0.130 176.246 176.094 0.037 0.000 1.058 312 V CA -0.495 61.814 62.300 0.015 0.000 0.897 312 V CB 1.190 33.010 31.823 -0.004 0.000 1.052 312 V HN 0.045 nan 8.190 nan 0.000 0.480 313 L N 5.987 127.240 121.223 0.049 0.000 2.360 313 L HA 0.426 4.767 4.340 0.002 0.000 0.276 313 L C 0.184 177.094 176.870 0.067 0.000 1.121 313 L CA 0.772 55.639 54.840 0.045 0.000 0.845 313 L CB 0.437 42.519 42.059 0.038 0.000 1.143 313 L HN 0.665 nan 8.230 nan 0.000 0.452 314 E N 3.130 123.347 120.200 0.028 0.000 2.312 314 E HA 0.560 4.911 4.350 0.002 0.000 0.267 314 E C -1.487 175.058 176.600 -0.090 0.000 0.894 314 E CA -0.969 55.446 56.400 0.025 0.000 0.773 314 E CB 2.481 32.226 29.700 0.074 0.000 1.241 314 E HN 0.336 nan 8.360 nan 0.000 0.432 315 V N 3.082 122.899 119.914 -0.161 0.000 2.378 315 V HA 0.305 4.426 4.120 0.002 0.000 0.288 315 V C -2.387 173.626 176.094 -0.134 0.000 1.016 315 V CA -2.090 60.048 62.300 -0.269 0.000 0.840 315 V CB 1.181 32.576 31.823 -0.713 0.000 0.994 315 V HN 0.535 nan 8.190 nan 0.000 0.431 316 P HA 0.235 nan 4.420 nan 0.000 0.271 316 P C -0.663 176.638 177.300 0.001 0.000 1.216 316 P CA -0.021 63.046 63.100 -0.055 0.000 0.771 316 P CB 0.520 32.199 31.700 -0.035 0.000 0.864 317 L N 3.683 124.945 121.223 0.064 0.000 2.275 317 L HA 0.453 4.794 4.340 0.002 0.000 0.288 317 L C 0.999 178.033 176.870 0.272 0.000 1.046 317 L CA -0.246 54.702 54.840 0.179 0.000 0.805 317 L CB 0.662 42.886 42.059 0.274 0.000 1.193 317 L HN 0.497 nan 8.230 nan 0.000 0.426 318 E N 1.896 122.227 120.200 0.217 0.000 2.423 318 E HA 0.475 4.826 4.350 0.002 0.000 0.269 318 E C -1.288 175.336 176.600 0.039 0.000 0.948 318 E CA -0.954 55.579 56.400 0.221 0.000 0.802 318 E CB 2.311 32.114 29.700 0.171 0.000 1.339 318 E HN 0.456 nan 8.360 nan 0.000 0.445 319 H N 0.647 119.572 119.070 -0.241 0.000 2.572 319 H HA 0.240 4.797 4.556 0.002 0.000 0.359 319 H C -1.890 173.089 175.328 -0.583 0.000 1.134 319 H CA -2.376 53.357 56.048 -0.525 0.000 1.187 319 H CB 2.131 31.462 29.762 -0.719 0.000 1.597 319 H HN 0.395 nan 8.280 nan 0.000 0.524 320 P HA -0.147 nan 4.420 nan 0.000 0.216 320 P C 1.025 178.098 177.300 -0.378 0.000 1.150 320 P CA 2.029 64.565 63.100 -0.941 0.000 0.843 320 P CB 0.313 31.524 31.700 -0.815 0.000 0.787 321 T N -4.725 109.747 114.554 -0.135 0.000 2.964 321 T HA 0.204 4.555 4.350 0.002 0.000 0.249 321 T C 0.851 175.523 174.700 -0.046 0.000 1.000 321 T CA -0.204 61.878 62.100 -0.029 0.000 0.992 321 T CB -0.610 68.258 68.868 0.001 0.000 1.087 321 T HN -0.069 nan 8.240 nan 0.000 0.489 322 L N 3.407 124.597 121.223 -0.055 0.000 2.334 322 L HA 0.361 4.702 4.340 0.002 0.000 0.286 322 L C 1.369 177.891 176.870 -0.580 0.000 1.108 322 L CA -0.658 53.833 54.840 -0.582 0.000 0.875 322 L CB 0.833 42.166 42.059 -1.210 0.000 1.246 322 L HN 0.276 nan 8.230 nan 0.000 0.439 323 E N 3.170 123.152 120.200 -0.364 0.000 2.085 323 E HA -0.252 4.099 4.350 0.002 0.000 0.194 323 E C 1.704 178.252 176.600 -0.087 0.000 0.994 323 E CA 1.485 57.795 56.400 -0.150 0.000 0.801 323 E CB -0.294 29.398 29.700 -0.014 0.000 0.743 323 E HN 0.754 nan 8.360 nan 0.000 0.453 324 W N 0.075 121.430 121.300 0.090 0.000 2.525 324 W HA 0.028 4.689 4.660 0.002 0.000 0.259 324 W C 1.370 177.945 176.519 0.094 0.000 1.253 324 W CA -0.008 57.379 57.345 0.070 0.000 1.262 324 W CB -0.929 28.552 29.460 0.034 0.000 1.122 324 W HN -0.024 nan 8.180 nan 0.000 0.607 325 F N 2.997 122.793 119.950 -0.256 0.000 2.095 325 F HA -0.139 4.389 4.527 0.001 0.000 0.298 325 F C 2.753 178.590 175.800 0.061 0.000 1.104 325 F CA 2.935 60.874 58.000 -0.102 0.000 1.232 325 F CB -0.746 38.022 39.000 -0.387 0.000 0.987 325 F HN -0.079 nan 8.300 nan 0.000 0.475 326 A N 0.022 123.001 122.820 0.265 0.000 1.997 326 A HA -0.174 4.147 4.320 0.002 0.000 0.221 326 A C 2.208 179.859 177.584 0.112 0.000 1.172 326 A CA 1.819 53.968 52.037 0.186 0.000 0.645 326 A CB -1.471 17.608 19.000 0.131 0.000 0.813 326 A HN 0.465 nan 8.150 nan 0.000 0.454 327 A N -0.839 122.051 122.820 0.118 0.000 2.238 327 A HA 0.353 4.674 4.320 0.002 0.000 0.208 327 A C 1.744 179.365 177.584 0.061 0.000 1.177 327 A CA 0.382 52.475 52.037 0.094 0.000 0.804 327 A CB -0.445 18.624 19.000 0.116 0.000 0.823 327 A HN 0.468 nan 8.150 nan 0.000 0.482 328 L N -1.043 120.188 121.223 0.013 0.000 2.362 328 L HA -0.005 4.336 4.340 0.002 0.000 0.219 328 L C 1.843 178.723 176.870 0.016 0.000 1.134 328 L CA 0.757 55.574 54.840 -0.040 0.000 0.807 328 L CB -0.565 41.355 42.059 -0.230 0.000 0.927 328 L HN 0.580 nan 8.230 nan 0.000 0.447 329 G N 0.325 109.143 108.800 0.029 0.000 2.179 329 G HA2 -0.263 3.697 3.960 0.002 0.000 0.257 329 G HA3 -0.263 3.697 3.960 0.002 0.000 0.257 329 G C -0.016 174.896 174.900 0.019 0.000 1.010 329 G CA -0.194 44.936 45.100 0.050 0.000 0.736 329 G HN 0.103 nan 8.290 nan 0.000 0.513 330 L N 0.509 121.712 121.223 -0.033 0.000 2.417 330 L HA 0.744 5.085 4.340 0.002 0.000 0.268 330 L C 1.060 177.726 176.870 -0.341 0.000 1.158 330 L CA -0.237 54.502 54.840 -0.168 0.000 0.819 330 L CB 0.900 42.954 42.059 -0.008 0.000 1.112 330 L HN 0.620 nan 8.230 nan 0.000 0.458 331 R N 2.031 122.080 120.500 -0.752 0.000 2.710 331 R HA 0.508 4.849 4.340 0.002 0.000 0.270 331 R C -1.775 174.416 176.300 -0.181 0.000 1.021 331 R CA -0.893 54.936 56.100 -0.451 0.000 0.889 331 R CB 1.716 31.722 30.300 -0.489 0.000 1.243 331 R HN 0.601 nan 8.270 nan 0.000 0.464 332 W N 2.054 123.283 121.300 -0.118 0.000 3.029 332 W HA 0.404 5.065 4.660 0.002 0.000 0.339 332 W C -1.148 175.443 176.519 0.120 0.000 1.198 332 W CA -1.027 56.345 57.345 0.045 0.000 1.148 332 W CB 2.160 31.581 29.460 -0.066 0.000 1.451 332 W HN 0.685 nan 8.180 nan 0.000 0.564 333 Y N 0.687 120.947 120.300 -0.067 0.000 2.354 333 Y HA 0.601 5.152 4.550 0.002 0.000 0.322 333 Y C 0.737 176.854 175.900 0.362 0.000 1.253 333 Y CA -0.220 57.890 58.100 0.017 0.000 1.272 333 Y CB 0.319 38.637 38.460 -0.236 0.000 1.255 333 Y HN 0.356 nan 8.280 nan 0.000 0.500 334 A N 1.890 124.977 122.820 0.445 0.000 1.970 334 A HA 0.071 4.392 4.320 0.002 0.000 0.216 334 A C 0.432 178.359 177.584 0.573 0.000 1.170 334 A CA 0.573 52.902 52.037 0.487 0.000 0.645 334 A CB -0.299 18.842 19.000 0.236 0.000 0.816 334 A HN 0.667 nan 8.150 nan 0.000 0.447 335 L N 1.711 123.231 121.223 0.495 0.000 2.276 335 L HA 0.469 4.810 4.340 0.002 0.000 0.286 335 L C -2.693 174.321 176.870 0.240 0.000 1.024 335 L CA -2.393 52.625 54.840 0.297 0.000 0.826 335 L CB 1.692 43.864 42.059 0.187 0.000 1.211 335 L HN -0.058 nan 8.230 nan 0.000 0.422 336 P HA 0.383 nan 4.420 nan 0.000 0.292 336 P C -1.452 175.749 177.300 -0.165 0.000 1.326 336 P CA -0.333 62.627 63.100 -0.233 0.000 0.787 336 P CB 1.399 32.582 31.700 -0.862 0.000 0.903 337 A N 4.240 126.968 122.820 -0.153 0.000 2.522 337 A HA 0.426 4.747 4.320 0.002 0.000 0.285 337 A C -0.501 176.852 177.584 -0.385 0.000 1.198 337 A CA -0.622 51.254 52.037 -0.268 0.000 0.742 337 A CB 0.792 19.667 19.000 -0.209 0.000 1.176 337 A HN 0.289 nan 8.150 nan 0.000 0.444 338 V N 2.863 122.356 119.914 -0.702 0.000 2.488 338 V HA 0.318 4.439 4.120 0.002 0.000 0.277 338 V C 1.207 176.916 176.094 -0.641 0.000 1.046 338 V CA 0.994 62.861 62.300 -0.721 0.000 0.986 338 V CB 1.193 32.427 31.823 -0.982 0.000 0.989 338 V HN 1.090 nan 8.190 nan 0.000 0.475 339 S N 1.904 117.426 115.700 -0.297 0.000 2.666 339 S HA 0.051 4.522 4.470 0.002 0.000 0.239 339 S C 0.769 175.345 174.600 -0.041 0.000 1.031 339 S CA 0.099 58.212 58.200 -0.146 0.000 1.015 339 S CB -0.359 62.786 63.200 -0.093 0.000 0.981 339 S HN 0.908 nan 8.310 nan 0.000 0.547 340 N N 0.391 119.059 118.700 -0.055 0.000 2.204 340 N HA 0.308 5.049 4.740 0.002 0.000 0.219 340 N C 0.060 175.531 175.510 -0.065 0.000 1.151 340 N CA -0.503 52.516 53.050 -0.050 0.000 0.867 340 N CB 0.145 38.582 38.487 -0.083 0.000 1.043 340 N HN 0.258 nan 8.380 nan 0.000 0.516 341 M N 1.337 120.961 119.600 0.039 0.000 2.342 341 M HA 0.305 4.786 4.480 0.002 0.000 0.332 341 M C -0.537 175.884 176.300 0.202 0.000 1.166 341 M CA -0.839 54.539 55.300 0.130 0.000 1.086 341 M CB 2.376 35.142 32.600 0.276 0.000 1.541 341 M HN 0.127 nan 8.290 nan 0.000 0.462 342 L N 2.978 124.308 121.223 0.178 0.000 2.312 342 L HA 0.497 4.838 4.340 0.002 0.000 0.281 342 L C -1.222 175.786 176.870 0.230 0.000 1.070 342 L CA -0.793 54.148 54.840 0.169 0.000 0.805 342 L CB 1.005 43.108 42.059 0.072 0.000 1.174 342 L HN 0.599 nan 8.230 nan 0.000 0.434 343 L N 5.280 126.636 121.223 0.221 0.000 2.287 343 L HA 0.465 4.806 4.340 0.002 0.000 0.287 343 L C -0.597 176.315 176.870 0.071 0.000 1.022 343 L CA 0.162 55.034 54.840 0.053 0.000 0.814 343 L CB 1.202 43.285 42.059 0.039 0.000 1.217 343 L HN 0.627 nan 8.230 nan 0.000 0.420 344 E N 6.699 126.854 120.200 -0.074 0.000 2.129 344 E HA 0.377 4.728 4.350 0.002 0.000 0.268 344 E C -1.586 174.943 176.600 -0.119 0.000 0.900 344 E CA -0.388 55.978 56.400 -0.057 0.000 0.755 344 E CB 1.058 30.721 29.700 -0.061 0.000 1.117 344 E HN 0.745 nan 8.360 nan 0.000 0.410 345 I N 2.909 123.415 120.570 -0.105 0.000 2.468 345 I HA 0.264 4.435 4.170 0.002 0.000 0.285 345 I C 0.811 176.713 176.117 -0.359 0.000 1.039 345 I CA -0.640 60.467 61.300 -0.322 0.000 1.074 345 I CB 1.907 39.669 38.000 -0.396 0.000 1.228 345 I HN 0.800 nan 8.210 nan 0.000 0.436 346 G N 4.247 112.866 108.800 -0.301 0.000 2.341 346 G HA2 -0.145 3.816 3.960 0.002 0.000 0.292 346 G HA3 -0.145 3.816 3.960 0.002 0.000 0.292 346 G C 1.007 175.973 174.900 0.111 0.000 1.021 346 G CA 0.744 45.842 45.100 -0.002 0.000 0.905 346 G HN 1.490 nan 8.290 nan 0.000 0.508 347 G N -2.036 106.778 108.800 0.023 0.000 2.241 347 G HA2 -0.225 3.736 3.960 0.002 0.000 0.244 347 G HA3 -0.225 3.736 3.960 0.002 0.000 0.244 347 G C 0.521 175.379 174.900 -0.070 0.000 0.998 347 G CA 0.459 45.573 45.100 0.024 0.000 0.621 347 G HN 1.298 nan 8.290 nan 0.000 0.519 348 L N 0.775 121.899 121.223 -0.164 0.000 2.375 348 L HA 0.648 4.989 4.340 0.002 0.000 0.271 348 L C 0.290 176.913 176.870 -0.411 0.000 1.107 348 L CA -0.461 54.152 54.840 -0.378 0.000 0.806 348 L CB 1.099 42.819 42.059 -0.565 0.000 1.146 348 L HN 0.185 nan 8.230 nan 0.000 0.447 349 E N 2.110 121.977 120.200 -0.556 0.000 2.224 349 E HA 0.386 4.737 4.350 0.002 0.000 0.265 349 E C -1.582 174.704 176.600 -0.523 0.000 0.878 349 E CA -0.424 55.754 56.400 -0.369 0.000 0.759 349 E CB 1.873 31.461 29.700 -0.187 0.000 1.164 349 E HN 0.262 nan 8.360 nan 0.000 0.414 350 F N 1.877 121.803 119.950 -0.040 0.000 2.311 350 F HA 0.116 4.644 4.527 0.001 0.000 0.371 350 F C 1.468 177.303 175.800 0.058 0.000 1.083 350 F CA -0.561 57.441 58.000 0.004 0.000 1.113 350 F CB 1.207 40.196 39.000 -0.019 0.000 1.349 350 F HN 0.423 nan 8.300 nan 0.000 0.470 351 S N 1.199 116.999 115.700 0.167 0.000 2.474 351 S HA 0.230 4.701 4.470 0.002 0.000 0.235 351 S C 0.778 175.494 174.600 0.194 0.000 0.997 351 S CA 0.332 58.619 58.200 0.144 0.000 0.949 351 S CB 0.025 63.286 63.200 0.101 0.000 0.766 351 S HN 0.508 nan 8.310 nan 0.000 0.517 352 A N 0.418 123.404 122.820 0.277 0.000 2.375 352 A HA 0.837 5.158 4.320 0.002 0.000 0.291 352 A C -0.221 177.603 177.584 0.400 0.000 1.160 352 A CA -0.214 52.016 52.037 0.322 0.000 0.747 352 A CB 1.170 20.354 19.000 0.307 0.000 1.170 352 A HN 1.030 nan 8.150 nan 0.000 0.458 353 A N 4.030 127.040 122.820 0.317 0.000 3.411 353 A HA 0.599 4.920 4.320 0.002 0.000 0.238 353 A C -3.083 174.658 177.584 0.262 0.000 1.140 353 A CA -0.776 51.410 52.037 0.248 0.000 0.980 353 A CB 0.313 19.460 19.000 0.245 0.000 1.371 353 A HN 0.515 nan 8.150 nan 0.000 0.700 354 P HA 0.465 nan 4.420 nan 0.000 0.271 354 P C -0.712 176.624 177.300 0.060 0.000 1.216 354 P CA 0.367 63.457 63.100 -0.017 0.000 0.776 354 P CB 0.345 31.985 31.700 -0.101 0.000 0.881 355 F N -0.394 119.506 119.950 -0.083 0.000 2.588 355 F HA 0.780 5.308 4.527 0.001 0.000 0.314 355 F C -0.664 175.070 175.800 -0.111 0.000 1.069 355 F CA -1.186 56.772 58.000 -0.071 0.000 0.931 355 F CB 1.676 40.517 39.000 -0.265 0.000 1.260 355 F HN 0.390 nan 8.300 nan 0.000 0.465 356 S N 0.248 116.034 115.700 0.143 0.000 2.541 356 S HA 0.920 5.391 4.470 0.002 0.000 0.271 356 S C -0.713 173.867 174.600 -0.033 0.000 1.133 356 S CA -0.173 58.046 58.200 0.032 0.000 0.876 356 S CB 1.442 64.730 63.200 0.147 0.000 1.105 356 S HN 1.422 nan 8.310 nan 0.000 0.470 357 G N 0.329 109.058 108.800 -0.118 0.000 3.359 357 G HA2 0.753 4.714 3.960 0.002 0.000 0.187 357 G HA3 0.753 4.714 3.960 0.002 0.000 0.187 357 G C -1.304 173.619 174.900 0.037 0.000 1.294 357 G CA -0.339 44.637 45.100 -0.207 0.000 0.769 357 G HN 1.095 nan 8.290 nan 0.000 0.733 358 W N -1.679 119.629 121.300 0.013 0.000 3.062 358 W HA 0.810 5.471 4.660 0.001 0.000 0.336 358 W C -1.763 174.755 176.519 -0.002 0.000 1.224 358 W CA -2.104 55.258 57.345 0.028 0.000 1.159 358 W CB 0.486 30.008 29.460 0.104 0.000 1.454 358 W HN 0.370 nan 8.180 nan 0.000 0.569 359 Y N 2.520 123.006 120.300 0.311 0.000 2.336 359 Y HA 0.312 4.863 4.550 0.002 0.000 0.331 359 Y C 0.876 176.844 175.900 0.112 0.000 1.211 359 Y CA -0.746 57.417 58.100 0.105 0.000 1.346 359 Y CB 1.281 39.710 38.460 -0.051 0.000 1.271 359 Y HN 0.433 nan 8.280 nan 0.000 0.538 360 M N 2.145 121.894 119.600 0.248 0.000 2.188 360 M HA 0.179 4.660 4.480 0.002 0.000 0.357 360 M C 0.980 177.286 176.300 0.010 0.000 1.204 360 M CA -0.153 55.224 55.300 0.128 0.000 1.095 360 M CB 1.012 33.664 32.600 0.086 0.000 1.604 360 M HN 0.827 nan 8.290 nan 0.000 0.464 361 S N 1.066 116.729 115.700 -0.061 0.000 2.419 361 S HA -0.147 4.324 4.470 0.002 0.000 0.233 361 S C 1.486 175.949 174.600 -0.229 0.000 1.016 361 S CA 1.692 59.769 58.200 -0.206 0.000 0.974 361 S CB -1.174 61.937 63.200 -0.150 0.000 0.786 361 S HN 0.924 nan 8.310 nan 0.000 0.492 362 T N 0.267 114.720 114.554 -0.170 0.000 2.915 362 T HA -0.071 4.280 4.350 0.002 0.000 0.269 362 T C 1.641 176.188 174.700 -0.254 0.000 1.071 362 T CA 1.251 63.205 62.100 -0.244 0.000 1.132 362 T CB -0.540 68.141 68.868 -0.310 0.000 0.878 362 T HN 0.645 nan 8.240 nan 0.000 0.479 363 E N 1.030 121.097 120.200 -0.222 0.000 2.077 363 E HA -0.097 4.254 4.350 0.002 0.000 0.193 363 E C 1.968 178.313 176.600 -0.425 0.000 0.989 363 E CA 1.192 57.461 56.400 -0.219 0.000 0.800 363 E CB -0.308 29.380 29.700 -0.020 0.000 0.746 363 E HN 0.677 nan 8.360 nan 0.000 0.452 364 I N -0.021 120.160 120.570 -0.648 0.000 2.270 364 I HA -0.023 4.148 4.170 0.002 0.000 0.239 364 I C 2.595 178.368 176.117 -0.575 0.000 1.080 364 I CA 0.883 61.627 61.300 -0.926 0.000 1.383 364 I CB -0.672 36.669 38.000 -1.099 0.000 1.097 364 I HN 0.226 nan 8.210 nan 0.000 0.420 365 G N 0.362 108.926 108.800 -0.395 0.000 2.440 365 G HA2 -0.197 3.764 3.960 0.002 0.000 0.218 365 G HA3 -0.197 3.764 3.960 0.002 0.000 0.218 365 G C 1.622 176.414 174.900 -0.181 0.000 1.154 365 G CA 1.679 46.643 45.100 -0.227 0.000 0.767 365 G HN 0.319 nan 8.290 nan 0.000 0.552 366 T N -0.051 114.375 114.554 -0.214 0.000 2.990 366 T HA 0.102 4.453 4.350 0.002 0.000 0.237 366 T C 2.530 177.127 174.700 -0.172 0.000 1.009 366 T CA 0.339 62.333 62.100 -0.176 0.000 1.195 366 T CB 0.030 68.777 68.868 -0.202 0.000 0.885 366 T HN 0.011 nan 8.240 nan 0.000 0.424 367 R N 1.946 122.323 120.500 -0.205 0.000 2.055 367 R HA 0.148 4.489 4.340 0.002 0.000 0.228 367 R C 2.147 178.338 176.300 -0.181 0.000 1.143 367 R CA 1.090 57.080 56.100 -0.184 0.000 0.945 367 R CB -1.119 29.073 30.300 -0.181 0.000 0.841 367 R HN 0.326 nan 8.270 nan 0.000 0.429 368 N N 0.837 119.383 118.700 -0.257 0.000 2.188 368 N HA -0.045 4.696 4.740 0.002 0.000 0.184 368 N C 1.948 177.411 175.510 -0.079 0.000 1.018 368 N CA 0.958 53.871 53.050 -0.227 0.000 0.858 368 N CB -0.137 37.929 38.487 -0.701 0.000 0.989 368 N HN 0.177 nan 8.380 nan 0.000 0.426 369 L N -0.817 120.306 121.223 -0.166 0.000 2.354 369 L HA 0.095 4.436 4.340 0.002 0.000 0.212 369 L C 1.393 178.293 176.870 0.049 0.000 1.091 369 L CA 0.394 55.229 54.840 -0.009 0.000 0.828 369 L CB 0.186 42.211 42.059 -0.058 0.000 0.973 369 L HN 0.150 nan 8.230 nan 0.000 0.461 370 C N -1.641 117.649 119.300 -0.018 0.000 3.019 370 C HA 0.158 4.618 4.460 0.002 0.000 0.295 370 C C 0.693 175.673 174.990 -0.016 0.000 1.256 370 C CA -0.942 58.076 59.018 0.001 0.000 1.706 370 C CB -0.303 27.426 27.740 -0.018 0.000 2.153 370 C HN 0.306 nan 8.230 nan 0.000 0.618 371 D N 2.676 123.035 120.400 -0.069 0.000 2.525 371 D HA 0.034 4.675 4.640 0.002 0.000 0.235 371 D C -1.468 174.812 176.300 -0.034 0.000 1.137 371 D CA -0.797 53.143 54.000 -0.100 0.000 0.868 371 D CB 0.503 41.087 40.800 -0.360 0.000 1.180 371 D HN 0.179 nan 8.370 nan 0.000 0.465 372 P HA -0.109 nan 4.420 nan 0.000 0.221 372 P C 0.676 178.064 177.300 0.147 0.000 1.150 372 P CA 1.082 64.256 63.100 0.124 0.000 0.800 372 P CB 0.012 31.796 31.700 0.140 0.000 0.787 373 H N -2.409 116.670 119.070 0.014 0.000 2.519 373 H HA 0.347 4.904 4.556 0.002 0.000 0.289 373 H C 0.856 176.188 175.328 0.007 0.000 1.040 373 H CA -0.108 55.946 56.048 0.009 0.000 1.165 373 H CB -0.046 29.722 29.762 0.010 0.000 1.462 373 H HN -0.013 nan 8.280 nan 0.000 0.555 374 R N -0.229 120.164 120.500 -0.178 0.000 2.845 374 R HA 0.178 4.519 4.340 0.002 0.000 0.112 374 R C 1.112 177.364 176.300 -0.080 0.000 1.012 374 R CA -0.681 55.342 56.100 -0.128 0.000 0.744 374 R CB -0.796 29.444 30.300 -0.100 0.000 0.926 374 R HN 0.100 nan 8.270 nan 0.000 0.376 375 Y N 1.650 121.963 120.300 0.021 0.000 2.421 375 Y HA -0.032 4.519 4.550 0.001 0.000 0.292 375 Y C 0.765 176.688 175.900 0.038 0.000 1.136 375 Y CA 1.295 59.424 58.100 0.048 0.000 1.255 375 Y CB -0.153 38.375 38.460 0.114 0.000 0.991 375 Y HN 0.538 nan 8.280 nan 0.000 0.552 376 N N 0.836 119.623 118.700 0.145 0.000 2.714 376 N HA -0.220 4.521 4.740 0.002 0.000 0.253 376 N C 0.487 176.074 175.510 0.129 0.000 1.024 376 N CA 0.416 53.530 53.050 0.106 0.000 0.726 376 N CB -1.052 37.481 38.487 0.076 0.000 0.908 376 N HN 0.629 nan 8.380 nan 0.000 0.542 377 I N -3.521 117.135 120.570 0.143 0.000 3.860 377 I HA 0.022 4.193 4.170 0.002 0.000 0.319 377 I C 1.860 178.064 176.117 0.144 0.000 1.279 377 I CA -0.406 60.976 61.300 0.137 0.000 1.220 377 I CB -0.033 38.049 38.000 0.136 0.000 1.027 377 I HN 0.067 nan 8.210 nan 0.000 0.428 378 L N 1.737 123.059 121.223 0.165 0.000 2.021 378 L HA -0.238 4.103 4.340 0.002 0.000 0.215 378 L C 2.609 179.675 176.870 0.328 0.000 1.074 378 L CA 1.974 56.950 54.840 0.227 0.000 0.760 378 L CB -1.061 41.109 42.059 0.186 0.000 0.889 378 L HN 0.426 nan 8.230 nan 0.000 0.433 379 E N -0.978 119.403 120.200 0.301 0.000 2.072 379 E HA -0.197 4.154 4.350 0.002 0.000 0.190 379 E C 1.751 178.366 176.600 0.024 0.000 0.982 379 E CA 1.108 57.618 56.400 0.183 0.000 0.803 379 E CB 0.093 29.855 29.700 0.104 0.000 0.755 379 E HN 0.513 nan 8.360 nan 0.000 0.453 380 D N 0.134 120.555 120.400 0.036 0.000 2.116 380 D HA -0.158 4.483 4.640 0.002 0.000 0.193 380 D C 2.060 178.335 176.300 -0.041 0.000 0.998 380 D CA 0.977 54.965 54.000 -0.019 0.000 0.836 380 D CB -0.326 40.476 40.800 0.002 0.000 0.951 380 D HN 0.057 nan 8.370 nan 0.000 0.449 381 V N 1.317 121.258 119.914 0.045 0.000 2.295 381 V HA -0.231 3.890 4.120 0.002 0.000 0.246 381 V C 2.529 178.675 176.094 0.087 0.000 1.049 381 V CA 1.790 64.155 62.300 0.109 0.000 1.024 381 V CB -0.880 31.093 31.823 0.250 0.000 0.648 381 V HN 0.197 nan 8.190 nan 0.000 0.447 382 A N -0.185 122.711 122.820 0.127 0.000 1.908 382 A HA -0.186 4.135 4.320 0.002 0.000 0.218 382 A C 2.376 179.923 177.584 -0.062 0.000 1.181 382 A CA 2.257 54.362 52.037 0.114 0.000 0.627 382 A CB -0.708 18.428 19.000 0.226 0.000 0.818 382 A HN 0.360 nan 8.150 nan 0.000 0.445 383 V N -1.084 118.742 119.914 -0.147 0.000 2.427 383 V HA -0.275 3.846 4.120 0.002 0.000 0.248 383 V C 2.597 178.526 176.094 -0.276 0.000 1.051 383 V CA 1.827 64.003 62.300 -0.207 0.000 1.048 383 V CB -1.014 30.688 31.823 -0.203 0.000 0.666 383 V HN 0.720 nan 8.190 nan 0.000 0.456 384 C N -0.246 118.819 119.300 -0.392 0.000 2.429 384 C HA -0.155 4.306 4.460 0.002 0.000 0.277 384 C C 2.683 177.224 174.990 -0.749 0.000 1.262 384 C CA 1.023 59.552 59.018 -0.816 0.000 1.733 384 C CB -0.952 25.947 27.740 -1.401 0.000 2.010 384 C HN 0.517 nan 8.230 nan 0.000 0.483 385 M N 0.229 119.647 119.600 -0.304 0.000 2.686 385 M HA -0.015 4.466 4.480 0.002 0.000 0.246 385 M C 0.614 176.904 176.300 -0.018 0.000 1.096 385 M CA 0.995 56.316 55.300 0.034 0.000 1.076 385 M CB -0.459 32.255 32.600 0.191 0.000 1.504 385 M HN 0.272 nan 8.290 nan 0.000 0.524 386 D N 1.159 121.490 120.400 -0.114 0.000 2.772 386 D HA -0.152 4.489 4.640 0.002 0.000 0.233 386 D C -0.661 175.609 176.300 -0.051 0.000 1.143 386 D CA 0.497 54.442 54.000 -0.092 0.000 0.700 386 D CB -1.002 39.756 40.800 -0.070 0.000 1.076 386 D HN 0.311 nan 8.370 nan 0.000 0.430 387 L N -0.317 120.881 121.223 -0.042 0.000 2.475 387 L HA 0.301 4.642 4.340 0.002 0.000 0.253 387 L C 1.012 177.831 176.870 -0.086 0.000 1.198 387 L CA -0.502 54.335 54.840 -0.006 0.000 0.814 387 L CB 0.361 42.473 42.059 0.089 0.000 1.134 387 L HN -0.012 nan 8.230 nan 0.000 0.478 388 D N -0.090 120.282 120.400 -0.046 0.000 2.393 388 D HA 0.071 4.712 4.640 0.002 0.000 0.232 388 D C 0.629 176.775 176.300 -0.256 0.000 1.192 388 D CA 0.018 53.958 54.000 -0.101 0.000 0.882 388 D CB 1.101 41.892 40.800 -0.016 0.000 1.038 388 D HN 0.402 nan 8.370 nan 0.000 0.499 389 T N 3.183 117.440 114.554 -0.496 0.000 3.113 389 T HA 0.017 4.368 4.350 0.002 0.000 0.256 389 T C 1.710 176.114 174.700 -0.494 0.000 1.131 389 T CA 0.400 61.893 62.100 -1.012 0.000 1.074 389 T CB 0.127 68.429 68.868 -0.944 0.000 0.944 389 T HN 0.346 nan 8.240 nan 0.000 0.516 390 R N 0.895 121.273 120.500 -0.202 0.000 2.276 390 R HA 0.073 4.414 4.340 0.002 0.000 0.203 390 R C 0.870 177.201 176.300 0.051 0.000 1.017 390 R CA 0.612 56.673 56.100 -0.063 0.000 1.010 390 R CB 0.228 30.499 30.300 -0.048 0.000 0.900 390 R HN 0.201 nan 8.270 nan 0.000 0.469 391 T N -1.945 112.694 114.554 0.143 0.000 2.982 391 T HA 0.085 4.436 4.350 0.002 0.000 0.321 391 T C 0.975 175.861 174.700 0.311 0.000 1.229 391 T CA -0.590 61.620 62.100 0.184 0.000 1.044 391 T CB 1.835 70.767 68.868 0.107 0.000 1.184 391 T HN 0.128 nan 8.240 nan 0.000 0.477 392 T N 0.717 115.395 114.554 0.207 0.000 2.904 392 T HA -0.053 4.298 4.350 0.002 0.000 0.267 392 T C 2.071 176.808 174.700 0.062 0.000 1.059 392 T CA 1.553 63.719 62.100 0.111 0.000 1.137 392 T CB -0.646 68.240 68.868 0.030 0.000 0.879 392 T HN 0.810 nan 8.240 nan 0.000 0.467 393 S N 1.996 117.744 115.700 0.080 0.000 2.561 393 S HA -0.010 4.461 4.470 0.002 0.000 0.225 393 S C 2.070 176.713 174.600 0.071 0.000 0.977 393 S CA 0.616 58.847 58.200 0.053 0.000 0.926 393 S CB -0.754 62.472 63.200 0.044 0.000 0.769 393 S HN 0.717 nan 8.310 nan 0.000 0.533 394 S N 1.687 117.465 115.700 0.129 0.000 2.561 394 S HA 0.194 4.665 4.470 0.002 0.000 0.225 394 S C 0.981 175.660 174.600 0.131 0.000 0.977 394 S CA 0.172 58.459 58.200 0.144 0.000 0.926 394 S CB -1.021 62.299 63.200 0.200 0.000 0.769 394 S HN 0.625 nan 8.310 nan 0.000 0.533 395 L N 0.742 122.003 121.223 0.062 0.000 3.717 395 L HA -0.181 4.160 4.340 0.002 0.000 0.414 395 L C 1.647 178.525 176.870 0.012 0.000 1.228 395 L CA 0.763 55.587 54.840 -0.027 0.000 0.918 395 L CB -2.428 39.628 42.059 -0.006 0.000 1.865 395 L HN 0.764 nan 8.230 nan 0.000 0.922 396 W N -0.016 121.295 121.300 0.018 0.000 2.374 396 W HA -0.150 4.511 4.660 0.001 0.000 0.288 396 W C 1.699 178.234 176.519 0.027 0.000 1.218 396 W CA 1.272 58.630 57.345 0.022 0.000 1.245 396 W CB -0.645 28.825 29.460 0.016 0.000 1.126 396 W HN 0.292 nan 8.180 nan 0.000 0.545 397 K N 1.091 121.101 120.400 -0.651 0.000 2.025 397 K HA -0.146 4.175 4.320 0.002 0.000 0.207 397 K C 1.545 178.023 176.600 -0.202 0.000 1.049 397 K CA 2.263 58.200 56.287 -0.582 0.000 0.933 397 K CB -0.385 31.603 32.500 -0.853 0.000 0.714 397 K HN 0.030 nan 8.250 nan 0.000 0.438 398 D N 0.955 121.248 120.400 -0.177 0.000 2.104 398 D HA -0.142 4.499 4.640 0.002 0.000 0.194 398 D C 1.726 178.021 176.300 -0.008 0.000 0.994 398 D CA 1.286 55.237 54.000 -0.082 0.000 0.830 398 D CB -0.022 40.736 40.800 -0.070 0.000 0.959 398 D HN 0.105 nan 8.370 nan 0.000 0.452 399 K N 0.431 120.851 120.400 0.033 0.000 2.032 399 K HA -0.088 4.233 4.320 0.002 0.000 0.209 399 K C 2.231 178.896 176.600 0.109 0.000 1.048 399 K CA 1.242 57.578 56.287 0.081 0.000 0.927 399 K CB -0.223 32.345 32.500 0.113 0.000 0.712 399 K HN 0.109 nan 8.250 nan 0.000 0.441 400 A N 1.491 124.398 122.820 0.145 0.000 1.902 400 A HA -0.114 4.207 4.320 0.002 0.000 0.217 400 A C 2.380 180.046 177.584 0.137 0.000 1.181 400 A CA 1.822 53.969 52.037 0.184 0.000 0.623 400 A CB -0.687 18.466 19.000 0.254 0.000 0.818 400 A HN 0.347 nan 8.150 nan 0.000 0.443 401 A N -0.447 122.415 122.820 0.070 0.000 1.883 401 A HA -0.057 4.264 4.320 0.002 0.000 0.217 401 A C 2.236 179.837 177.584 0.029 0.000 1.186 401 A CA 1.915 53.970 52.037 0.030 0.000 0.624 401 A CB -1.089 17.892 19.000 -0.032 0.000 0.822 401 A HN 0.422 nan 8.150 nan 0.000 0.444 402 V N 0.371 120.306 119.914 0.035 0.000 2.287 402 V HA -0.250 3.871 4.120 0.002 0.000 0.248 402 V C 2.590 178.723 176.094 0.065 0.000 1.053 402 V CA 2.279 64.607 62.300 0.047 0.000 1.027 402 V CB -0.741 31.115 31.823 0.056 0.000 0.646 402 V HN 0.529 nan 8.190 nan 0.000 0.447 403 E N -0.274 119.980 120.200 0.091 0.000 2.106 403 E HA -0.116 4.235 4.350 0.002 0.000 0.192 403 E C 2.105 178.743 176.600 0.064 0.000 0.984 403 E CA 1.106 57.573 56.400 0.112 0.000 0.806 403 E CB -0.296 29.443 29.700 0.065 0.000 0.750 403 E HN 0.596 nan 8.360 nan 0.000 0.458 404 I N 1.372 122.005 120.570 0.105 0.000 2.179 404 I HA -0.294 3.877 4.170 0.002 0.000 0.242 404 I C 1.786 177.907 176.117 0.007 0.000 1.088 404 I CA 1.105 62.478 61.300 0.121 0.000 1.357 404 I CB -0.285 37.836 38.000 0.201 0.000 1.051 404 I HN 0.045 nan 8.210 nan 0.000 0.409 405 N N 0.532 119.226 118.700 -0.009 0.000 2.104 405 N HA -0.207 4.534 4.740 0.002 0.000 0.190 405 N C 1.688 177.174 175.510 -0.040 0.000 1.024 405 N CA 1.046 54.071 53.050 -0.042 0.000 0.853 405 N CB -0.266 38.201 38.487 -0.033 0.000 1.008 405 N HN 0.165 nan 8.380 nan 0.000 0.424 406 L N 0.659 121.861 121.223 -0.035 0.000 2.046 406 L HA -0.024 4.317 4.340 0.002 0.000 0.208 406 L C 2.018 178.789 176.870 -0.164 0.000 1.077 406 L CA 1.455 56.243 54.840 -0.087 0.000 0.747 406 L CB -0.836 41.162 42.059 -0.102 0.000 0.896 406 L HN 0.170 nan 8.230 nan 0.000 0.432 407 A N -1.198 121.491 122.820 -0.218 0.000 1.908 407 A HA -0.173 4.148 4.320 0.002 0.000 0.218 407 A C 2.269 179.812 177.584 -0.069 0.000 1.181 407 A CA 2.068 53.928 52.037 -0.296 0.000 0.627 407 A CB -1.130 17.411 19.000 -0.766 0.000 0.818 407 A HN 0.307 nan 8.150 nan 0.000 0.445 408 V N -0.070 119.822 119.914 -0.037 0.000 2.295 408 V HA -0.277 3.844 4.120 0.002 0.000 0.246 408 V C 2.586 178.717 176.094 0.062 0.000 1.049 408 V CA 2.071 64.386 62.300 0.025 0.000 1.024 408 V CB -0.781 30.969 31.823 -0.121 0.000 0.648 408 V HN 0.575 nan 8.190 nan 0.000 0.447 409 L N -0.525 120.692 121.223 -0.009 0.000 1.994 409 L HA -0.241 4.100 4.340 0.002 0.000 0.208 409 L C 2.637 179.544 176.870 0.062 0.000 1.071 409 L CA 2.311 57.158 54.840 0.011 0.000 0.745 409 L CB -0.821 41.235 42.059 -0.006 0.000 0.892 409 L HN 0.505 nan 8.230 nan 0.000 0.431 410 H N -0.521 118.513 119.070 -0.061 0.000 2.352 410 H HA -0.153 4.404 4.556 0.002 0.000 0.299 410 H C 2.249 177.565 175.328 -0.019 0.000 1.097 410 H CA 2.030 58.031 56.048 -0.077 0.000 1.311 410 H CB 0.074 29.726 29.762 -0.185 0.000 1.377 410 H HN 0.199 nan 8.280 nan 0.000 0.504 411 S N -0.480 115.192 115.700 -0.047 0.000 2.371 411 S HA -0.056 4.415 4.470 0.002 0.000 0.224 411 S C 1.827 176.395 174.600 -0.055 0.000 1.029 411 S CA 0.907 59.052 58.200 -0.091 0.000 0.978 411 S CB -0.363 62.872 63.200 0.059 0.000 0.833 411 S HN 0.310 nan 8.310 nan 0.000 0.466 412 F N 2.204 122.099 119.950 -0.092 0.000 2.134 412 F HA -0.098 4.430 4.527 0.002 0.000 0.299 412 F C 2.676 178.424 175.800 -0.087 0.000 1.097 412 F CA 1.131 59.097 58.000 -0.056 0.000 1.264 412 F CB -0.654 38.338 39.000 -0.012 0.000 1.001 412 F HN 0.193 nan 8.300 nan 0.000 0.479 413 Q N -0.482 119.357 119.800 0.064 0.000 2.084 413 Q HA -0.213 4.128 4.340 0.002 0.000 0.202 413 Q C 2.233 178.172 176.000 -0.101 0.000 0.978 413 Q CA 1.488 57.276 55.803 -0.026 0.000 0.844 413 Q CB -0.485 28.232 28.738 -0.035 0.000 0.898 413 Q HN 0.338 nan 8.270 nan 0.000 0.426 414 L N 0.206 121.306 121.223 -0.204 0.000 2.046 414 L HA -0.115 4.226 4.340 0.002 0.000 0.208 414 L C 1.941 178.723 176.870 -0.147 0.000 1.077 414 L CA 1.832 56.540 54.840 -0.220 0.000 0.747 414 L CB -0.411 41.428 42.059 -0.367 0.000 0.896 414 L HN 0.136 nan 8.230 nan 0.000 0.432 415 A N -1.475 121.255 122.820 -0.150 0.000 2.238 415 A HA 0.005 4.326 4.320 0.002 0.000 0.208 415 A C 0.919 178.440 177.584 -0.105 0.000 1.177 415 A CA 0.189 52.143 52.037 -0.138 0.000 0.804 415 A CB -0.417 18.462 19.000 -0.201 0.000 0.823 415 A HN 0.457 nan 8.150 nan 0.000 0.482 416 K N -0.931 119.421 120.400 -0.081 0.000 3.150 416 K HA -0.119 4.202 4.320 0.002 0.000 0.267 416 K C -0.873 175.702 176.600 -0.041 0.000 1.028 416 K CA 0.657 56.911 56.287 -0.055 0.000 0.753 416 K CB -2.237 30.230 32.500 -0.056 0.000 1.288 416 K HN 0.252 nan 8.250 nan 0.000 0.473 417 V N 1.065 120.972 119.914 -0.011 0.000 2.495 417 V HA 0.159 4.280 4.120 0.002 0.000 0.298 417 V C 0.787 176.974 176.094 0.156 0.000 1.031 417 V CA -0.745 61.587 62.300 0.054 0.000 0.871 417 V CB 1.965 33.780 31.823 -0.014 0.000 0.988 417 V HN 0.273 nan 8.190 nan 0.000 0.432 418 T N 6.237 120.829 114.554 0.065 0.000 2.905 418 T HA 0.368 4.719 4.350 0.002 0.000 0.299 418 T C -0.264 174.487 174.700 0.085 0.000 1.024 418 T CA 0.971 63.025 62.100 -0.076 0.000 1.151 418 T CB -0.016 68.644 68.868 -0.346 0.000 0.987 418 T HN 0.562 nan 8.240 nan 0.000 0.535 419 I N 2.648 123.216 120.570 -0.004 0.000 2.908 419 I HA 0.644 4.815 4.170 0.002 0.000 0.300 419 I C -1.529 174.620 176.117 0.052 0.000 1.385 419 I CA -0.935 60.402 61.300 0.062 0.000 1.004 419 I CB 2.004 39.962 38.000 -0.070 0.000 1.309 419 I HN 0.443 nan 8.210 nan 0.000 0.449 420 V N 5.110 125.115 119.914 0.153 0.000 2.709 420 V HA 0.525 4.646 4.120 0.002 0.000 0.308 420 V C -1.183 174.964 176.094 0.089 0.000 1.062 420 V CA -0.278 62.108 62.300 0.144 0.000 0.901 420 V CB 2.126 34.119 31.823 0.284 0.000 1.003 420 V HN 0.885 nan 8.190 nan 0.000 0.425 421 D N 3.985 124.415 120.400 0.049 0.000 2.354 421 D HA 0.195 4.836 4.640 0.002 0.000 0.247 421 D C 1.227 177.520 176.300 -0.012 0.000 1.138 421 D CA 0.201 54.213 54.000 0.019 0.000 0.958 421 D CB 0.474 41.255 40.800 -0.031 0.000 1.144 421 D HN 0.727 nan 8.370 nan 0.000 0.458 422 H N -0.389 118.603 119.070 -0.131 0.000 2.491 422 H HA -0.101 4.456 4.556 0.002 0.000 0.290 422 H C 0.973 176.192 175.328 -0.183 0.000 1.050 422 H CA 1.171 57.110 56.048 -0.182 0.000 1.309 422 H CB -0.530 29.072 29.762 -0.266 0.000 1.392 422 H HN 0.509 nan 8.280 nan 0.000 0.554 423 H N 1.309 120.175 119.070 -0.339 0.000 2.307 423 H HA 0.139 4.695 4.556 0.001 0.000 0.303 423 H C 2.545 177.848 175.328 -0.042 0.000 1.073 423 H CA 1.298 57.245 56.048 -0.168 0.000 1.338 423 H CB -0.388 29.248 29.762 -0.210 0.000 1.389 423 H HN 0.484 nan 8.280 nan 0.000 0.503 424 A N 1.521 124.389 122.820 0.080 0.000 1.908 424 A HA -0.131 4.190 4.320 0.002 0.000 0.218 424 A C 2.692 180.343 177.584 0.113 0.000 1.181 424 A CA 1.975 54.065 52.037 0.089 0.000 0.627 424 A CB -0.855 18.190 19.000 0.076 0.000 0.818 424 A HN 0.447 nan 8.150 nan 0.000 0.445 425 A N -0.425 122.460 122.820 0.109 0.000 1.898 425 A HA -0.070 4.251 4.320 0.002 0.000 0.216 425 A C 2.428 180.108 177.584 0.161 0.000 1.181 425 A CA 2.437 54.558 52.037 0.140 0.000 0.620 425 A CB -1.284 17.788 19.000 0.119 0.000 0.819 425 A HN 0.754 nan 8.150 nan 0.000 0.442 426 T N -2.830 111.805 114.554 0.135 0.000 2.904 426 T HA -0.050 4.301 4.350 0.002 0.000 0.267 426 T C 1.691 176.519 174.700 0.213 0.000 1.059 426 T CA 1.255 63.461 62.100 0.177 0.000 1.137 426 T CB -0.665 68.275 68.868 0.120 0.000 0.879 426 T HN 0.041 nan 8.240 nan 0.000 0.467 427 V N 2.890 122.902 119.914 0.165 0.000 2.343 427 V HA -0.182 3.939 4.120 0.002 0.000 0.247 427 V C 3.234 179.415 176.094 0.145 0.000 1.051 427 V CA 2.158 64.543 62.300 0.142 0.000 1.036 427 V CB -1.010 30.880 31.823 0.111 0.000 0.654 427 V HN 0.798 nan 8.190 nan 0.000 0.451 428 S N -0.296 115.501 115.700 0.162 0.000 2.402 428 S HA -0.212 4.259 4.470 0.002 0.000 0.229 428 S C 1.983 176.707 174.600 0.207 0.000 1.021 428 S CA 1.445 59.744 58.200 0.164 0.000 0.974 428 S CB -0.716 62.586 63.200 0.169 0.000 0.800 428 S HN 0.487 nan 8.310 nan 0.000 0.484 429 F N 2.449 122.461 119.950 0.104 0.000 2.134 429 F HA 0.034 4.562 4.527 0.002 0.000 0.299 429 F C 2.309 178.195 175.800 0.144 0.000 1.097 429 F CA 1.364 59.437 58.000 0.122 0.000 1.264 429 F CB -0.382 38.669 39.000 0.086 0.000 1.001 429 F HN 0.111 nan 8.300 nan 0.000 0.479 430 M N 0.030 119.686 119.600 0.093 0.000 2.149 430 M HA -0.204 4.277 4.480 0.002 0.000 0.261 430 M C 2.181 178.449 176.300 -0.053 0.000 1.064 430 M CA 1.569 56.868 55.300 -0.001 0.000 1.102 430 M CB -1.261 31.390 32.600 0.086 0.000 1.369 430 M HN 0.085 nan 8.290 nan 0.000 0.408 431 K N -0.213 120.189 120.400 0.003 0.000 2.057 431 K HA -0.192 4.129 4.320 0.002 0.000 0.206 431 K C 1.956 178.536 176.600 -0.034 0.000 1.050 431 K CA 1.744 58.031 56.287 0.000 0.000 0.935 431 K CB -0.664 31.862 32.500 0.043 0.000 0.715 431 K HN 0.375 nan 8.250 nan 0.000 0.439 432 H N 0.181 119.170 119.070 -0.135 0.000 2.319 432 H HA -0.062 4.495 4.556 0.002 0.000 0.299 432 H C 1.704 176.877 175.328 -0.259 0.000 1.092 432 H CA 2.361 58.304 56.048 -0.175 0.000 1.302 432 H CB -0.234 29.408 29.762 -0.199 0.000 1.373 432 H HN 0.177 nan 8.280 nan 0.000 0.497 433 L N -0.319 120.627 121.223 -0.461 0.000 2.042 433 L HA -0.194 4.147 4.340 0.002 0.000 0.210 433 L C 2.337 179.052 176.870 -0.257 0.000 1.076 433 L CA 1.920 56.518 54.840 -0.403 0.000 0.749 433 L CB -0.505 41.367 42.059 -0.312 0.000 0.893 433 L HN 0.404 nan 8.230 nan 0.000 0.432 434 D N -0.218 120.075 120.400 -0.179 0.000 2.117 434 D HA -0.178 4.463 4.640 0.002 0.000 0.198 434 D C 1.951 178.179 176.300 -0.120 0.000 0.982 434 D CA 1.053 54.984 54.000 -0.115 0.000 0.828 434 D CB 0.101 40.860 40.800 -0.069 0.000 0.967 434 D HN 0.145 nan 8.370 nan 0.000 0.464 435 N N 0.552 119.170 118.700 -0.137 0.000 2.104 435 N HA -0.146 4.595 4.740 0.002 0.000 0.190 435 N C 1.595 177.020 175.510 -0.142 0.000 1.024 435 N CA 0.923 53.908 53.050 -0.108 0.000 0.853 435 N CB -0.261 38.185 38.487 -0.069 0.000 1.008 435 N HN 0.351 nan 8.380 nan 0.000 0.424 436 E N 0.574 120.608 120.200 -0.276 0.000 2.152 436 E HA -0.142 4.208 4.350 0.002 0.000 0.192 436 E C 1.902 178.413 176.600 -0.148 0.000 0.983 436 E CA 0.500 56.746 56.400 -0.255 0.000 0.818 436 E CB -0.151 29.300 29.700 -0.416 0.000 0.758 436 E HN 0.329 nan 8.360 nan 0.000 0.467 437 Q N 1.551 121.271 119.800 -0.133 0.000 2.061 437 Q HA -0.141 4.200 4.340 0.002 0.000 0.204 437 Q C 1.888 177.849 176.000 -0.064 0.000 0.984 437 Q CA 1.770 57.524 55.803 -0.082 0.000 0.846 437 Q CB -0.009 28.686 28.738 -0.072 0.000 0.902 437 Q HN 0.110 nan 8.270 nan 0.000 0.421 438 K N -0.904 119.458 120.400 -0.063 0.000 2.057 438 K HA -0.026 4.295 4.320 0.002 0.000 0.206 438 K C 1.992 178.570 176.600 -0.038 0.000 1.050 438 K CA 1.033 57.293 56.287 -0.044 0.000 0.935 438 K CB -0.171 32.306 32.500 -0.037 0.000 0.715 438 K HN 0.261 nan 8.250 nan 0.000 0.439 439 A N 0.994 123.791 122.820 -0.039 0.000 1.897 439 A HA -0.058 4.263 4.320 0.002 0.000 0.215 439 A C 1.816 179.383 177.584 -0.027 0.000 1.181 439 A CA 1.163 53.189 52.037 -0.018 0.000 0.620 439 A CB 0.036 19.039 19.000 0.006 0.000 0.821 439 A HN 0.152 nan 8.150 nan 0.000 0.443 440 R N -3.036 117.437 120.500 -0.045 0.000 2.544 440 R HA 0.225 4.566 4.340 0.002 0.000 0.303 440 R C 0.854 177.130 176.300 -0.040 0.000 0.939 440 R CA 0.591 56.666 56.100 -0.040 0.000 1.102 440 R CB 0.760 31.029 30.300 -0.051 0.000 1.440 440 R HN 0.716 nan 8.270 nan 0.000 0.532 441 G N 1.027 109.797 108.800 -0.049 0.000 2.147 441 G HA2 -0.199 3.762 3.960 0.002 0.000 0.244 441 G HA3 -0.199 3.762 3.960 0.002 0.000 0.244 441 G C 0.204 175.092 174.900 -0.020 0.000 1.005 441 G CA 0.239 45.307 45.100 -0.053 0.000 0.713 441 G HN 0.723 nan 8.290 nan 0.000 0.515 442 G N -2.463 106.332 108.800 -0.007 0.000 2.341 442 G HA2 0.550 4.511 3.960 0.002 0.000 0.293 442 G HA3 0.550 4.511 3.960 0.002 0.000 0.293 442 G C -0.873 174.046 174.900 0.031 0.000 1.298 442 G CA 0.407 45.535 45.100 0.048 0.000 0.868 442 G HN 1.948 nan 8.290 nan 0.000 0.540 443 C N 1.915 121.261 119.300 0.077 0.000 2.928 443 C HA 0.678 5.138 4.460 0.002 0.000 0.396 443 C C -2.588 172.380 174.990 -0.037 0.000 1.052 443 C CA -1.062 57.953 59.018 -0.006 0.000 1.251 443 C CB 1.166 28.853 27.740 -0.088 0.000 1.684 443 C HN 0.715 nan 8.230 nan 0.000 0.501 444 P HA 0.414 nan 4.420 nan 0.000 0.267 444 P C -0.629 176.575 177.300 -0.161 0.000 1.209 444 P CA 0.583 63.320 63.100 -0.605 0.000 0.763 444 P CB 1.098 32.247 31.700 -0.917 0.000 0.816 445 A N 2.571 125.363 122.820 -0.048 0.000 2.520 445 A HA 0.436 4.757 4.320 0.002 0.000 0.298 445 A C -1.229 176.412 177.584 0.095 0.000 1.051 445 A CA -0.550 51.549 52.037 0.102 0.000 0.690 445 A CB 1.398 20.573 19.000 0.292 0.000 1.281 445 A HN 0.450 nan 8.150 nan 0.000 0.402 446 D N 1.779 122.223 120.400 0.073 0.000 2.454 446 D HA 0.164 4.805 4.640 0.002 0.000 0.225 446 D C 0.701 177.129 176.300 0.214 0.000 1.081 446 D CA -0.498 53.566 54.000 0.108 0.000 0.864 446 D CB 0.500 41.289 40.800 -0.018 0.000 1.040 446 D HN 0.596 nan 8.370 nan 0.000 0.517 447 W N 4.195 125.533 121.300 0.064 0.000 2.321 447 W HA -0.239 4.422 4.660 0.002 0.000 0.306 447 W C 1.878 178.436 176.519 0.065 0.000 1.217 447 W CA 2.069 59.444 57.345 0.050 0.000 1.257 447 W CB 0.144 29.610 29.460 0.009 0.000 1.145 447 W HN 0.571 nan 8.180 nan 0.000 0.509 448 A N -1.391 121.713 122.820 0.473 0.000 2.015 448 A HA -0.163 4.158 4.320 0.002 0.000 0.219 448 A C 1.441 179.127 177.584 0.170 0.000 1.163 448 A CA 1.500 53.755 52.037 0.363 0.000 0.646 448 A CB -1.140 18.086 19.000 0.376 0.000 0.806 448 A HN 0.515 nan 8.150 nan 0.000 0.448 449 W N -0.790 120.486 121.300 -0.040 0.000 2.683 449 W HA 0.192 4.853 4.660 0.002 0.000 0.267 449 W C 1.874 178.286 176.519 -0.178 0.000 1.243 449 W CA -0.099 57.194 57.345 -0.087 0.000 1.380 449 W CB -0.082 29.344 29.460 -0.056 0.000 1.063 449 W HN 0.119 nan 8.180 nan 0.000 0.599 450 I N 0.060 120.613 120.570 -0.029 0.000 2.252 450 I HA -0.108 4.063 4.170 0.002 0.000 0.245 450 I C 0.731 176.663 176.117 -0.307 0.000 1.102 450 I CA 0.875 62.025 61.300 -0.251 0.000 1.385 450 I CB -1.642 36.153 38.000 -0.342 0.000 1.064 450 I HN -0.409 nan 8.210 nan 0.000 0.414 451 V N 3.911 123.556 119.914 -0.449 0.000 2.529 451 V HA 0.059 4.180 4.120 0.002 0.000 0.292 451 V C -1.867 174.064 176.094 -0.272 0.000 1.028 451 V CA -0.928 61.097 62.300 -0.458 0.000 1.074 451 V CB 0.063 31.364 31.823 -0.869 0.000 0.958 451 V HN 0.135 nan 8.190 nan 0.000 0.481 452 P HA 0.188 nan 4.420 nan 0.000 0.272 452 P C -1.908 175.270 177.300 -0.203 0.000 1.230 452 P CA -1.331 61.652 63.100 -0.194 0.000 0.788 452 P CB 0.070 31.658 31.700 -0.186 0.000 0.949 453 P HA 0.050 nan 4.420 nan 0.000 0.241 453 P C 0.141 177.330 177.300 -0.184 0.000 1.191 453 P CA 0.861 63.847 63.100 -0.190 0.000 0.771 453 P CB 0.084 31.665 31.700 -0.198 0.000 0.929 454 I N -5.991 114.429 120.570 -0.250 0.000 2.740 454 I HA 0.498 4.669 4.170 0.002 0.000 0.303 454 I C 0.009 176.017 176.117 -0.181 0.000 1.044 454 I CA -1.200 59.972 61.300 -0.213 0.000 1.064 454 I CB 1.894 39.748 38.000 -0.243 0.000 1.249 454 I HN -0.392 nan 8.210 nan 0.000 0.433 455 S N 2.321 117.968 115.700 -0.089 0.000 3.641 455 S HA -0.184 4.287 4.470 0.002 0.000 0.346 455 S C 1.355 175.936 174.600 -0.032 0.000 1.074 455 S CA 0.735 58.924 58.200 -0.018 0.000 1.026 455 S CB -1.667 61.597 63.200 0.107 0.000 0.908 455 S HN 1.252 nan 8.310 nan 0.000 0.479 456 G N 2.141 110.894 108.800 -0.077 0.000 2.553 456 G HA2 -0.309 3.652 3.960 0.002 0.000 0.218 456 G HA3 -0.309 3.652 3.960 0.002 0.000 0.218 456 G C 1.424 176.226 174.900 -0.164 0.000 1.195 456 G CA 1.498 46.567 45.100 -0.053 0.000 0.779 456 G HN 1.267 nan 8.290 nan 0.000 0.577 457 S N -0.202 115.175 115.700 -0.538 0.000 2.562 457 S HA 0.174 4.645 4.470 0.002 0.000 0.221 457 S C 1.915 176.430 174.600 -0.143 0.000 0.975 457 S CA 0.314 57.995 58.200 -0.865 0.000 0.918 457 S CB 0.042 62.440 63.200 -1.337 0.000 0.772 457 S HN 0.049 nan 8.310 nan 0.000 0.531 458 L N 2.728 123.934 121.223 -0.028 0.000 2.478 458 L HA 0.207 4.548 4.340 0.002 0.000 0.223 458 L C 1.407 178.401 176.870 0.206 0.000 1.140 458 L CA 0.739 55.649 54.840 0.118 0.000 0.842 458 L CB -1.313 40.846 42.059 0.166 0.000 0.953 458 L HN 0.599 nan 8.230 nan 0.000 0.452 459 T N -4.166 110.495 114.554 0.179 0.000 2.902 459 T HA 0.350 4.701 4.350 0.002 0.000 0.283 459 T C -1.667 173.187 174.700 0.257 0.000 1.009 459 T CA -1.905 60.319 62.100 0.206 0.000 1.051 459 T CB 1.852 70.798 68.868 0.130 0.000 0.999 459 T HN -0.132 nan 8.240 nan 0.000 0.474 460 P HA -0.069 nan 4.420 nan 0.000 0.220 460 P C 1.812 179.304 177.300 0.321 0.000 1.148 460 P CA 0.864 64.159 63.100 0.323 0.000 0.803 460 P CB -0.367 31.468 31.700 0.225 0.000 0.782 461 V N -3.844 116.203 119.914 0.222 0.000 2.626 461 V HA -0.190 3.931 4.120 0.002 0.000 0.252 461 V C 2.330 178.486 176.094 0.102 0.000 1.067 461 V CA 1.107 63.505 62.300 0.164 0.000 1.081 461 V CB -2.213 29.655 31.823 0.074 0.000 0.686 461 V HN -0.122 nan 8.190 nan 0.000 0.468 462 F N 1.969 121.857 119.950 -0.103 0.000 2.120 462 F HA -0.209 4.318 4.527 0.001 0.000 0.300 462 F C 2.446 178.328 175.800 0.138 0.000 1.095 462 F CA 2.384 60.317 58.000 -0.111 0.000 1.249 462 F CB -0.242 38.553 39.000 -0.341 0.000 0.995 462 F HN 0.305 nan 8.300 nan 0.000 0.480 463 H N -1.201 118.189 119.070 0.533 0.000 2.526 463 H HA 0.139 4.696 4.556 0.001 0.000 0.274 463 H C 0.158 175.737 175.328 0.419 0.000 0.999 463 H CA 0.141 56.469 56.048 0.468 0.000 1.157 463 H CB -0.142 29.873 29.762 0.422 0.000 1.407 463 H HN 0.243 nan 8.280 nan 0.000 0.568 464 Q N 1.905 121.982 119.800 0.462 0.000 2.347 464 Q HA 0.180 4.521 4.340 0.002 0.000 0.262 464 Q C -0.598 175.649 176.000 0.412 0.000 0.980 464 Q CA -0.446 55.585 55.803 0.381 0.000 0.867 464 Q CB 0.895 29.816 28.738 0.304 0.000 1.242 464 Q HN 0.224 nan 8.270 nan 0.000 0.453 465 E N 3.174 123.568 120.200 0.323 0.000 2.398 465 E HA 0.259 4.610 4.350 0.002 0.000 0.263 465 E C -0.511 176.234 176.600 0.241 0.000 1.046 465 E CA 0.363 56.908 56.400 0.242 0.000 0.908 465 E CB 0.777 30.596 29.700 0.199 0.000 0.963 465 E HN 0.590 nan 8.360 nan 0.000 0.431 466 M N 1.530 121.267 119.600 0.229 0.000 2.446 466 M HA 0.338 4.819 4.480 0.002 0.000 0.294 466 M C -1.314 175.097 176.300 0.186 0.000 1.158 466 M CA -0.945 54.496 55.300 0.235 0.000 0.899 466 M CB 2.351 35.146 32.600 0.326 0.000 1.687 466 M HN 0.155 nan 8.290 nan 0.000 0.455 467 V N 2.088 122.121 119.914 0.199 0.000 2.398 467 V HA 0.463 4.584 4.120 0.002 0.000 0.286 467 V C -0.515 175.709 176.094 0.217 0.000 1.026 467 V CA -0.720 61.726 62.300 0.243 0.000 0.868 467 V CB 1.601 33.625 31.823 0.335 0.000 0.982 467 V HN 0.780 nan 8.190 nan 0.000 0.443 468 N N 3.760 122.577 118.700 0.195 0.000 2.372 468 N HA 0.667 5.408 4.740 0.002 0.000 0.291 468 N C -1.209 174.416 175.510 0.193 0.000 1.024 468 N CA -0.371 52.717 53.050 0.062 0.000 0.873 468 N CB 1.415 39.931 38.487 0.048 0.000 1.206 468 N HN 0.663 nan 8.380 nan 0.000 0.486 469 Y N 0.105 120.425 120.300 0.034 0.000 2.713 469 Y HA 0.543 5.094 4.550 0.001 0.000 0.335 469 Y C -1.214 174.696 175.900 0.016 0.000 1.222 469 Y CA -1.200 56.915 58.100 0.025 0.000 1.061 469 Y CB 0.718 39.198 38.460 0.033 0.000 1.314 469 Y HN 0.213 nan 8.280 nan 0.000 0.453 470 I N 3.351 124.030 120.570 0.181 0.000 2.307 470 I HA 0.380 4.551 4.170 0.002 0.000 0.289 470 I C -0.724 175.471 176.117 0.129 0.000 1.021 470 I CA -0.389 60.959 61.300 0.081 0.000 1.224 470 I CB 0.899 38.934 38.000 0.058 0.000 1.376 470 I HN 0.409 nan 8.210 nan 0.000 0.470 471 L N 4.859 126.130 121.223 0.081 0.000 2.344 471 L HA 0.532 4.873 4.340 0.002 0.000 0.272 471 L C 0.222 177.109 176.870 0.027 0.000 1.035 471 L CA -0.457 54.432 54.840 0.082 0.000 0.807 471 L CB 1.857 43.959 42.059 0.071 0.000 1.237 471 L HN 0.503 nan 8.230 nan 0.000 0.442 472 S N 1.612 117.335 115.700 0.039 0.000 2.503 472 S HA 0.597 5.068 4.470 0.002 0.000 0.301 472 S C -2.508 172.121 174.600 0.049 0.000 1.087 472 S CA -1.469 56.743 58.200 0.020 0.000 1.042 472 S CB 1.722 64.944 63.200 0.038 0.000 1.043 472 S HN 0.238 nan 8.310 nan 0.000 0.489 473 P HA 0.365 nan 4.420 nan 0.000 0.268 473 P C -1.448 175.752 177.300 -0.166 0.000 1.208 473 P CA -0.057 62.977 63.100 -0.110 0.000 0.777 473 P CB 0.506 32.104 31.700 -0.170 0.000 0.875 474 A N 1.691 124.374 122.820 -0.228 0.000 2.549 474 A HA 0.649 4.970 4.320 0.002 0.000 0.297 474 A C -1.362 176.036 177.584 -0.311 0.000 1.061 474 A CA -0.466 51.452 52.037 -0.198 0.000 0.690 474 A CB 0.691 19.647 19.000 -0.074 0.000 1.287 474 A HN 0.284 nan 8.150 nan 0.000 0.402 475 F N 1.275 121.195 119.950 -0.050 0.000 2.384 475 F HA 0.685 5.213 4.527 0.002 0.000 0.338 475 F C 1.134 176.937 175.800 0.004 0.000 1.103 475 F CA 0.380 58.363 58.000 -0.029 0.000 1.157 475 F CB 1.466 40.417 39.000 -0.081 0.000 1.167 475 F HN 0.743 nan 8.300 nan 0.000 0.529 476 R N 1.937 122.573 120.500 0.226 0.000 2.740 476 R HA 0.469 4.810 4.340 0.002 0.000 0.273 476 R C -1.854 174.550 176.300 0.172 0.000 0.998 476 R CA -0.994 55.200 56.100 0.158 0.000 0.900 476 R CB 0.964 31.318 30.300 0.089 0.000 1.223 476 R HN 0.550 nan 8.270 nan 0.000 0.466 477 Y N 2.247 122.575 120.300 0.046 0.000 2.397 477 Y HA 0.094 4.645 4.550 0.002 0.000 0.335 477 Y C -0.384 175.523 175.900 0.013 0.000 1.213 477 Y CA 0.817 58.936 58.100 0.031 0.000 1.391 477 Y CB 0.953 39.420 38.460 0.010 0.000 1.293 477 Y HN 0.737 nan 8.280 nan 0.000 0.557 478 Q N 6.162 125.580 119.800 -0.637 0.000 2.421 478 Q HA 0.576 4.917 4.340 0.002 0.000 0.280 478 Q C -3.035 172.625 176.000 -0.567 0.000 1.085 478 Q CA -2.528 53.034 55.803 -0.401 0.000 0.807 478 Q CB 2.333 30.934 28.738 -0.229 0.000 1.405 478 Q HN 0.365 nan 8.270 nan 0.000 0.419 479 P HA 0.038 nan 4.420 nan 0.000 0.268 479 P C -0.808 176.229 177.300 -0.438 0.000 1.205 479 P CA -0.018 62.913 63.100 -0.282 0.000 0.771 479 P CB 0.433 32.015 31.700 -0.197 0.000 0.858 480 D N 4.602 124.654 120.400 -0.580 0.000 2.533 480 D HA -0.010 4.630 4.640 0.002 0.000 0.236 480 D C -1.236 174.489 176.300 -0.958 0.000 1.137 480 D CA -0.747 52.669 54.000 -0.973 0.000 0.867 480 D CB -0.192 39.620 40.800 -1.648 0.000 1.170 480 D HN 0.290 nan 8.370 nan 0.000 0.474 481 P HA 0.030 nan 4.420 nan 0.000 0.237 481 P C -0.160 176.810 177.300 -0.550 0.000 1.178 481 P CA 0.338 63.060 63.100 -0.630 0.000 0.766 481 P CB -0.017 31.303 31.700 -0.633 0.000 0.876 482 W N 0.000 120.890 121.300 -0.683 0.000 2.388 482 W HA 0.000 4.661 4.660 0.001 0.000 0.303 482 W CA 0.000 57.100 57.345 -0.409 0.000 1.226 482 W CB 0.000 29.215 29.460 -0.408 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535