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 3i6w_1_F DATA FIRST_RESID 92 DATA SEQUENCE PWARLWALQD GFANLECVND NYWFGRDKSC EYCFDEPLLK RTDKYRTYSK DATA SEQUENCE KHFRIFREVG PKNSYIAYIE DHSGNGTFVN TELVGKGKRR PLNNNSEIAL DATA SEQUENCE SLSRNKVFVF FDLTVDDQSV YPKALRDEYI MSKTLGXXXX XEVKLAFERK DATA SEQUENCE TCKKVAIRII SKXXXXXXXX XXXXXXLNVE TEIEILKKLN HPCIIKIKNF DATA SEQUENCE FDAEDYYIVL ELMEGGELFD KVVGNKRLKE ATCKLYFYQM LLAVQYLHEN DATA SEQUENCE GIIHRDLKPE NVLLSSQEED CLIKITDFGH SKILGETSLM RXXXXXPTYL DATA SEQUENCE APEVLVXXXX AGYNRAVDCW SLGVILFICL SGYPPFSEHR TQVSLKDQIT DATA SEQUENCE SGKYNFIPEV WAEVSEKALD LVKKLLVVDP KARFTTEEAL RHPWLQDEDM DATA SEQUENCE KRKFQDLLSE 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 92 P HA 0.000 nan 4.420 nan 0.000 0.216 92 P C 0.000 177.328 177.300 0.047 0.000 1.155 92 P CA 0.000 63.116 63.100 0.027 0.000 0.800 92 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 93 W N 1.657 122.970 121.300 0.021 0.000 2.942 93 W HA 0.645 5.304 4.660 -0.001 0.000 0.263 93 W C -0.456 176.066 176.519 0.004 0.000 1.296 93 W CA 0.410 57.761 57.345 0.010 0.000 1.504 93 W CB -0.110 29.362 29.460 0.020 0.000 1.096 93 W HN 0.445 nan 8.180 nan 0.000 0.639 94 A N 1.343 123.851 122.820 -0.521 0.000 2.574 94 A HA 0.722 5.041 4.320 -0.001 0.000 0.297 94 A C -1.165 176.136 177.584 -0.472 0.000 1.062 94 A CA -0.986 50.715 52.037 -0.561 0.000 0.686 94 A CB 1.450 20.005 19.000 -0.743 0.000 1.285 94 A HN 0.118 nan 8.150 nan 0.000 0.403 95 R N 0.853 121.152 120.500 -0.335 0.000 2.514 95 R HA 0.647 4.987 4.340 -0.001 0.000 0.301 95 R C -1.366 174.892 176.300 -0.070 0.000 0.962 95 R CA -0.551 55.478 56.100 -0.117 0.000 0.882 95 R CB 1.639 32.036 30.300 0.162 0.000 1.143 95 R HN 0.649 nan 8.270 nan 0.000 0.452 96 L N 2.855 124.028 121.223 -0.083 0.000 2.305 96 L HA 0.392 4.731 4.340 -0.001 0.000 0.284 96 L C -0.690 176.248 176.870 0.113 0.000 1.013 96 L CA -0.520 54.286 54.840 -0.057 0.000 0.819 96 L CB 1.455 43.260 42.059 -0.423 0.000 1.227 96 L HN 0.456 nan 8.230 nan 0.000 0.417 97 W N 3.916 125.321 121.300 0.175 0.000 2.294 97 W HA 0.513 5.173 4.660 -0.001 0.000 0.314 97 W C -0.009 176.708 176.519 0.331 0.000 1.044 97 W CA -0.903 56.588 57.345 0.244 0.000 1.284 97 W CB 1.770 31.384 29.460 0.257 0.000 1.231 97 W HN 0.525 nan 8.180 nan 0.000 0.419 98 A N 4.849 127.902 122.820 0.387 0.000 2.498 98 A HA 0.240 4.559 4.320 -0.001 0.000 0.239 98 A C 0.208 177.934 177.584 0.237 0.000 1.068 98 A CA 0.394 52.621 52.037 0.317 0.000 0.766 98 A CB 0.680 19.878 19.000 0.329 0.000 1.003 98 A HN 0.801 nan 8.150 nan 0.000 0.497 99 L N 0.487 121.748 121.223 0.064 0.000 2.966 99 L HA 0.216 4.555 4.340 -0.001 0.000 0.262 99 L C 0.566 177.471 176.870 0.059 0.000 1.165 99 L CA 0.302 55.185 54.840 0.072 0.000 0.978 99 L CB 0.102 42.166 42.059 0.007 0.000 1.337 99 L HN 0.774 nan 8.230 nan 0.000 0.563 100 Q N -0.938 118.923 119.800 0.101 0.000 2.451 100 Q HA 0.203 4.542 4.340 -0.001 0.000 0.281 100 Q C -0.402 175.731 176.000 0.220 0.000 1.099 100 Q CA -0.726 55.179 55.803 0.171 0.000 0.806 100 Q CB 2.422 31.302 28.738 0.236 0.000 1.419 100 Q HN -0.079 nan 8.270 nan 0.000 0.427 101 D N 0.897 121.381 120.400 0.140 0.000 2.104 101 D HA -0.156 4.483 4.640 -0.001 0.000 0.194 101 D C 1.728 178.064 176.300 0.061 0.000 0.994 101 D CA 1.832 55.887 54.000 0.093 0.000 0.830 101 D CB -0.201 40.630 40.800 0.052 0.000 0.959 101 D HN 0.799 nan 8.370 nan 0.000 0.452 102 G N -0.699 108.090 108.800 -0.018 0.000 2.479 102 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.220 102 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.220 102 G C 0.186 174.922 174.900 -0.273 0.000 1.115 102 G CA 0.340 45.310 45.100 -0.216 0.000 0.757 102 G HN 0.150 nan 8.290 nan 0.000 0.560 103 F N 0.431 120.441 119.950 0.100 0.000 2.397 103 F HA 0.667 5.194 4.527 -0.001 0.000 0.331 103 F C 0.559 176.505 175.800 0.243 0.000 1.090 103 F CA -0.924 57.210 58.000 0.223 0.000 1.065 103 F CB 1.766 40.824 39.000 0.096 0.000 1.184 103 F HN 0.089 nan 8.300 nan 0.000 0.499 104 A N 2.472 125.620 122.820 0.547 0.000 2.311 104 A HA 0.502 4.821 4.320 -0.001 0.000 0.334 104 A C -0.473 177.367 177.584 0.426 0.000 1.139 104 A CA -0.916 51.322 52.037 0.335 0.000 0.830 104 A CB 0.495 19.589 19.000 0.157 0.000 1.234 104 A HN 0.885 nan 8.150 nan 0.000 0.483 105 N N -0.750 118.024 118.700 0.123 0.000 2.453 105 N HA 0.382 5.121 4.740 -0.001 0.000 0.253 105 N C -0.882 174.633 175.510 0.008 0.000 1.252 105 N CA -0.030 52.992 53.050 -0.046 0.000 0.917 105 N CB 0.632 38.845 38.487 -0.457 0.000 1.117 105 N HN 0.497 nan 8.380 nan 0.000 0.442 106 L N 0.849 122.018 121.223 -0.090 0.000 2.381 106 L HA 0.312 4.651 4.340 -0.001 0.000 0.274 106 L C -0.928 175.791 176.870 -0.251 0.000 0.988 106 L CA -0.448 54.309 54.840 -0.138 0.000 0.824 106 L CB 1.661 43.636 42.059 -0.140 0.000 1.263 106 L HN 0.455 nan 8.230 nan 0.000 0.410 107 E N 3.876 123.931 120.200 -0.242 0.000 2.167 107 E HA 0.250 4.599 4.350 -0.001 0.000 0.284 107 E C -1.121 175.259 176.600 -0.366 0.000 1.016 107 E CA -0.398 55.849 56.400 -0.255 0.000 0.817 107 E CB 1.159 30.766 29.700 -0.154 0.000 1.080 107 E HN 0.601 nan 8.360 nan 0.000 0.397 108 C N 4.114 123.103 119.300 -0.518 0.000 2.225 108 C HA 0.201 4.660 4.460 -0.001 0.000 0.328 108 C C 1.645 176.369 174.990 -0.442 0.000 1.187 108 C CA -0.518 58.107 59.018 -0.656 0.000 1.665 108 C CB -0.629 26.392 27.740 -1.198 0.000 2.253 108 C HN 0.611 nan 8.230 nan 0.000 0.497 109 V N 2.053 122.056 119.914 0.148 0.000 3.151 109 V HA 0.084 4.204 4.120 -0.001 0.000 0.241 109 V C 1.216 177.636 176.094 0.544 0.000 1.173 109 V CA 0.596 63.074 62.300 0.297 0.000 1.154 109 V CB -0.475 31.460 31.823 0.186 0.000 0.898 109 V HN 0.770 nan 8.190 nan 0.000 0.473 110 N N 1.079 120.101 118.700 0.536 0.000 2.424 110 N HA 0.046 4.786 4.740 -0.001 0.000 0.257 110 N C 0.437 176.200 175.510 0.422 0.000 1.250 110 N CA 0.099 53.302 53.050 0.255 0.000 0.946 110 N CB 1.289 39.666 38.487 -0.183 0.000 1.175 110 N HN 0.091 nan 8.380 nan 0.000 0.477 111 D N -0.299 120.200 120.400 0.165 0.000 2.312 111 D HA -0.019 4.620 4.640 -0.001 0.000 0.211 111 D C -0.173 176.248 176.300 0.202 0.000 0.964 111 D CA 1.059 55.143 54.000 0.139 0.000 0.877 111 D CB 0.170 41.002 40.800 0.052 0.000 0.924 111 D HN 0.422 nan 8.370 nan 0.000 0.515 112 N N -0.498 118.224 118.700 0.037 0.000 2.308 112 N HA 0.098 4.837 4.740 -0.001 0.000 0.283 112 N C -1.962 173.385 175.510 -0.271 0.000 1.105 112 N CA -0.289 52.780 53.050 0.033 0.000 0.840 112 N CB 1.380 39.845 38.487 -0.037 0.000 1.633 112 N HN -0.228 nan 8.380 nan 0.000 0.476 113 Y N 0.953 121.341 120.300 0.147 0.000 2.332 113 Y HA 0.363 4.913 4.550 -0.000 0.000 0.325 113 Y C -0.893 174.983 175.900 -0.039 0.000 1.054 113 Y CA -0.739 57.388 58.100 0.043 0.000 1.119 113 Y CB 1.256 39.754 38.460 0.062 0.000 1.168 113 Y HN 0.403 nan 8.280 nan 0.000 0.439 114 W N 3.952 125.254 121.300 0.004 0.000 2.365 114 W HA 0.613 5.272 4.660 -0.002 0.000 0.316 114 W C -1.127 175.204 176.519 -0.313 0.000 1.164 114 W CA -0.413 56.911 57.345 -0.035 0.000 1.204 114 W CB 0.856 30.272 29.460 -0.073 0.000 1.213 114 W HN 0.263 nan 8.180 nan 0.000 0.539 115 F N 2.132 122.020 119.950 -0.103 0.000 2.520 115 F HA 0.844 5.370 4.527 -0.001 0.000 0.322 115 F C 0.750 176.304 175.800 -0.410 0.000 1.103 115 F CA -1.003 56.754 58.000 -0.406 0.000 0.926 115 F CB 1.786 40.225 39.000 -0.934 0.000 1.154 115 F HN 0.464 nan 8.300 nan 0.000 0.453 116 G N 1.935 110.268 108.800 -0.778 0.000 2.341 116 G HA2 0.150 4.109 3.960 -0.001 0.000 0.293 116 G HA3 0.150 4.109 3.960 -0.001 0.000 0.293 116 G C -0.316 174.288 174.900 -0.494 0.000 1.298 116 G CA -1.056 43.714 45.100 -0.551 0.000 0.868 116 G HN 0.496 nan 8.290 nan 0.000 0.540 117 R N -0.546 119.942 120.500 -0.020 0.000 2.240 117 R HA 0.098 4.437 4.340 -0.001 0.000 0.203 117 R C 0.267 176.603 176.300 0.060 0.000 1.011 117 R CA 0.200 56.374 56.100 0.124 0.000 1.007 117 R CB 0.075 30.476 30.300 0.170 0.000 0.911 117 R HN 0.472 nan 8.270 nan 0.000 0.468 118 D N 1.563 121.958 120.400 -0.008 0.000 2.458 118 D HA -0.038 4.601 4.640 -0.001 0.000 0.243 118 D C 0.807 177.078 176.300 -0.049 0.000 1.146 118 D CA 0.297 54.276 54.000 -0.035 0.000 0.877 118 D CB 0.920 41.666 40.800 -0.089 0.000 1.176 118 D HN -0.189 nan 8.370 nan 0.000 0.461 119 K N 1.756 122.137 120.400 -0.031 0.000 2.281 119 K HA -0.109 4.210 4.320 -0.001 0.000 0.203 119 K C 1.670 178.237 176.600 -0.055 0.000 1.046 119 K CA 0.860 57.128 56.287 -0.032 0.000 0.938 119 K CB -0.326 32.163 32.500 -0.019 0.000 0.737 119 K HN 0.499 nan 8.250 nan 0.000 0.458 120 S N -0.109 115.543 115.700 -0.081 0.000 2.527 120 S HA -0.015 4.455 4.470 -0.001 0.000 0.222 120 S C 1.144 175.684 174.600 -0.100 0.000 0.985 120 S CA -0.329 57.813 58.200 -0.097 0.000 0.921 120 S CB -0.490 62.631 63.200 -0.133 0.000 0.772 120 S HN 0.142 nan 8.310 nan 0.000 0.529 121 C N 3.066 122.306 119.300 -0.101 0.000 2.634 121 C HA 0.254 4.713 4.460 -0.001 0.000 0.418 121 C C 1.845 176.808 174.990 -0.045 0.000 1.373 121 C CA -0.262 58.720 59.018 -0.060 0.000 1.756 121 C CB -0.014 27.665 27.740 -0.102 0.000 2.589 121 C HN 0.568 nan 8.230 nan 0.000 0.602 122 E N 0.617 120.821 120.200 0.006 0.000 2.110 122 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 122 E C 0.100 176.676 176.600 -0.040 0.000 0.988 122 E CA 1.244 57.656 56.400 0.019 0.000 0.804 122 E CB -0.013 29.760 29.700 0.121 0.000 0.745 122 E HN 0.779 nan 8.360 nan 0.000 0.458 123 Y N 0.178 120.276 120.300 -0.338 0.000 2.478 123 Y HA 0.289 4.838 4.550 -0.001 0.000 0.329 123 Y C -0.955 174.778 175.900 -0.279 0.000 0.967 123 Y CA -1.171 56.715 58.100 -0.356 0.000 1.255 123 Y CB 0.720 38.710 38.460 -0.784 0.000 1.103 123 Y HN -0.035 nan 8.280 nan 0.000 0.497 124 C N 6.694 125.884 119.300 -0.183 0.000 2.350 124 C HA 0.332 4.791 4.460 -0.001 0.000 0.348 124 C C 1.115 176.158 174.990 0.089 0.000 1.260 124 C CA -0.534 58.419 59.018 -0.109 0.000 1.966 124 C CB -0.569 27.131 27.740 -0.067 0.000 2.380 124 C HN 1.027 nan 8.230 nan 0.000 0.535 125 F N 2.095 122.185 119.950 0.233 0.000 2.780 125 F HA 0.014 4.541 4.527 -0.001 0.000 0.299 125 F C 2.178 178.142 175.800 0.274 0.000 1.146 125 F CA 0.081 58.253 58.000 0.286 0.000 1.428 125 F CB 0.070 39.300 39.000 0.383 0.000 1.115 125 F HN 0.702 nan 8.300 nan 0.000 0.583 126 D N 0.799 121.406 120.400 0.345 0.000 2.411 126 D HA -0.180 4.459 4.640 -0.001 0.000 0.226 126 D C 0.199 176.546 176.300 0.077 0.000 0.988 126 D CA 0.404 54.547 54.000 0.238 0.000 0.938 126 D CB -0.627 40.260 40.800 0.145 0.000 0.883 126 D HN 0.303 nan 8.370 nan 0.000 0.525 127 E N 1.377 121.609 120.200 0.053 0.000 2.502 127 E HA -0.042 4.308 4.350 -0.001 0.000 0.261 127 E C -1.279 175.266 176.600 -0.091 0.000 0.974 127 E CA -0.977 55.406 56.400 -0.029 0.000 0.936 127 E CB 1.033 30.708 29.700 -0.043 0.000 0.926 127 E HN 0.169 nan 8.360 nan 0.000 0.459 128 P HA -0.183 nan 4.420 nan 0.000 0.218 128 P C 1.377 178.601 177.300 -0.127 0.000 1.149 128 P CA 0.864 63.896 63.100 -0.113 0.000 0.817 128 P CB 0.196 31.852 31.700 -0.073 0.000 0.785 129 L N -0.661 120.500 121.223 -0.103 0.000 2.109 129 L HA -0.043 4.296 4.340 -0.001 0.000 0.207 129 L C 2.262 179.057 176.870 -0.126 0.000 1.086 129 L CA 1.517 56.300 54.840 -0.095 0.000 0.760 129 L CB -1.639 40.380 42.059 -0.068 0.000 0.910 129 L HN -0.167 nan 8.230 nan 0.000 0.437 130 L N -0.337 120.789 121.223 -0.161 0.000 2.201 130 L HA -0.132 4.207 4.340 -0.001 0.000 0.212 130 L C 2.368 179.098 176.870 -0.235 0.000 1.105 130 L CA 1.614 56.347 54.840 -0.177 0.000 0.775 130 L CB -0.812 41.126 42.059 -0.200 0.000 0.913 130 L HN 0.275 nan 8.230 nan 0.000 0.440 131 K N -0.246 119.870 120.400 -0.474 0.000 2.283 131 K HA -0.116 4.203 4.320 -0.001 0.000 0.202 131 K C 1.473 177.806 176.600 -0.445 0.000 1.048 131 K CA 1.258 56.992 56.287 -0.920 0.000 0.948 131 K CB 0.006 32.108 32.500 -0.664 0.000 0.742 131 K HN 0.469 nan 8.250 nan 0.000 0.458 132 R N 0.219 120.590 120.500 -0.216 0.000 2.427 132 R HA 0.052 4.391 4.340 -0.001 0.000 0.262 132 R C 0.737 177.012 176.300 -0.042 0.000 0.943 132 R CA 0.488 56.527 56.100 -0.102 0.000 1.081 132 R CB -0.152 30.101 30.300 -0.080 0.000 1.166 132 R HN -0.069 nan 8.270 nan 0.000 0.534 133 T N -0.941 113.604 114.554 -0.016 0.000 3.272 133 T HA 0.029 4.378 4.350 -0.001 0.000 0.250 133 T C 0.502 175.218 174.700 0.027 0.000 1.082 133 T CA 0.282 62.396 62.100 0.024 0.000 0.968 133 T CB -0.330 68.575 68.868 0.062 0.000 1.015 133 T HN 0.539 nan 8.240 nan 0.000 0.563 134 D N 1.331 121.746 120.400 0.026 0.000 3.786 134 D HA -0.407 4.232 4.640 -0.001 0.000 0.217 134 D C 0.998 177.283 176.300 -0.025 0.000 1.718 134 D CA 2.366 56.376 54.000 0.016 0.000 2.037 134 D CB -1.445 39.358 40.800 0.005 0.000 1.255 134 D HN 0.516 nan 8.370 nan 0.000 0.598 135 K N -1.073 119.282 120.400 -0.075 0.000 2.515 135 K HA -0.088 4.231 4.320 -0.001 0.000 0.196 135 K C 1.738 177.956 176.600 -0.637 0.000 1.038 135 K CA 0.862 57.004 56.287 -0.242 0.000 0.967 135 K CB -0.330 32.082 32.500 -0.146 0.000 0.780 135 K HN 0.484 nan 8.250 nan 0.000 0.483 136 Y N 1.199 121.233 120.300 -0.445 0.000 2.165 136 Y HA -0.234 4.315 4.550 -0.001 0.000 0.286 136 Y C 1.600 177.352 175.900 -0.248 0.000 1.155 136 Y CA 1.612 59.504 58.100 -0.347 0.000 1.164 136 Y CB 0.154 38.593 38.460 -0.034 0.000 0.978 136 Y HN -0.038 nan 8.280 nan 0.000 0.513 137 R N -0.448 119.983 120.500 -0.114 0.000 2.280 137 R HA -0.069 4.270 4.340 -0.001 0.000 0.207 137 R C 1.981 178.216 176.300 -0.109 0.000 1.043 137 R CA 1.387 57.443 56.100 -0.074 0.000 1.006 137 R CB -0.713 29.614 30.300 0.044 0.000 0.885 137 R HN 0.551 nan 8.270 nan 0.000 0.467 138 T N -2.855 111.569 114.554 -0.216 0.000 3.081 138 T HA 0.015 4.364 4.350 -0.001 0.000 0.255 138 T C 0.810 175.578 174.700 0.115 0.000 1.113 138 T CA 0.021 62.075 62.100 -0.076 0.000 1.082 138 T CB -0.159 68.661 68.868 -0.079 0.000 0.939 138 T HN 0.114 nan 8.240 nan 0.000 0.506 139 Y N 2.106 122.492 120.300 0.144 0.000 2.346 139 Y HA 0.453 5.003 4.550 -0.001 0.000 0.330 139 Y C 1.140 177.246 175.900 0.343 0.000 1.178 139 Y CA -1.329 56.975 58.100 0.340 0.000 1.331 139 Y CB 0.762 39.350 38.460 0.213 0.000 1.253 139 Y HN 0.046 nan 8.280 nan 0.000 0.529 140 S N 2.132 118.276 115.700 0.741 0.000 2.655 140 S HA 0.105 4.574 4.470 -0.001 0.000 0.265 140 S C 1.083 175.864 174.600 0.302 0.000 1.240 140 S CA -0.939 57.476 58.200 0.358 0.000 0.986 140 S CB 0.971 64.285 63.200 0.191 0.000 0.985 140 S HN 0.572 nan 8.310 nan 0.000 0.562 141 K N 1.282 121.777 120.400 0.159 0.000 2.001 141 K HA 0.058 4.377 4.320 -0.001 0.000 0.208 141 K C 0.057 176.687 176.600 0.051 0.000 1.048 141 K CA 1.317 57.654 56.287 0.082 0.000 0.932 141 K CB -0.170 32.345 32.500 0.024 0.000 0.715 141 K HN 0.420 nan 8.250 nan 0.000 0.437 142 K N 0.858 121.291 120.400 0.054 0.000 2.423 142 K HA 0.110 4.430 4.320 -0.001 0.000 0.234 142 K C 0.314 177.100 176.600 0.310 0.000 1.051 142 K CA -0.113 56.220 56.287 0.078 0.000 1.021 142 K CB 1.021 33.399 32.500 -0.204 0.000 1.474 142 K HN 0.126 nan 8.250 nan 0.000 0.474 143 H N 2.186 121.441 119.070 0.308 0.000 2.307 143 H HA -0.007 4.548 4.556 -0.001 0.000 0.303 143 H C -0.011 175.672 175.328 0.592 0.000 1.073 143 H CA 1.721 58.040 56.048 0.452 0.000 1.338 143 H CB 0.333 30.446 29.762 0.584 0.000 1.389 143 H HN 0.472 nan 8.280 nan 0.000 0.503 144 F N -1.183 119.137 119.950 0.616 0.000 2.713 144 F HA 0.466 4.992 4.527 -0.001 0.000 0.311 144 F C -1.692 174.359 175.800 0.418 0.000 1.141 144 F CA -1.502 56.773 58.000 0.458 0.000 0.939 144 F CB 1.165 40.335 39.000 0.282 0.000 1.325 144 F HN 0.003 nan 8.300 nan 0.000 0.453 145 R N 2.141 122.806 120.500 0.275 0.000 2.686 145 R HA 0.844 5.183 4.340 -0.001 0.000 0.286 145 R C -2.043 174.448 176.300 0.318 0.000 0.969 145 R CA -0.825 55.294 56.100 0.031 0.000 0.898 145 R CB 2.204 31.983 30.300 -0.868 0.000 1.183 145 R HN 0.818 nan 8.270 nan 0.000 0.456 146 I N 3.812 124.625 120.570 0.406 0.000 2.412 146 I HA 0.538 4.707 4.170 -0.001 0.000 0.296 146 I C -0.723 175.732 176.117 0.564 0.000 0.987 146 I CA -0.880 60.654 61.300 0.390 0.000 1.180 146 I CB 1.286 39.490 38.000 0.339 0.000 1.340 146 I HN 0.721 nan 8.210 nan 0.000 0.455 147 F N 3.659 123.800 119.950 0.317 0.000 2.668 147 F HA 0.674 5.201 4.527 -0.001 0.000 0.309 147 F C -0.930 174.976 175.800 0.177 0.000 1.117 147 F CA -1.204 56.964 58.000 0.280 0.000 0.951 147 F CB 1.309 40.360 39.000 0.085 0.000 1.323 147 F HN 0.275 nan 8.300 nan 0.000 0.451 148 R N 1.777 122.281 120.500 0.006 0.000 2.346 148 R HA 0.525 4.865 4.340 -0.001 0.000 0.311 148 R C -1.358 174.977 176.300 0.059 0.000 0.983 148 R CA -0.298 55.597 56.100 -0.342 0.000 0.880 148 R CB 1.515 31.146 30.300 -1.115 0.000 1.100 148 R HN 0.947 nan 8.270 nan 0.000 0.453 149 E N 3.334 123.603 120.200 0.115 0.000 2.256 149 E HA 0.156 4.506 4.350 -0.001 0.000 0.268 149 E C -1.479 175.125 176.600 0.006 0.000 0.877 149 E CA -0.844 55.658 56.400 0.170 0.000 0.757 149 E CB 2.240 32.122 29.700 0.303 0.000 1.183 149 E HN 0.422 nan 8.360 nan 0.000 0.418 150 V N 4.726 124.554 119.914 -0.144 0.000 2.403 150 V HA 0.366 4.485 4.120 -0.001 0.000 0.265 150 V C 0.279 176.234 176.094 -0.231 0.000 1.034 150 V CA 0.340 62.358 62.300 -0.470 0.000 1.036 150 V CB 0.003 31.491 31.823 -0.558 0.000 1.032 150 V HN 0.699 nan 8.190 nan 0.000 0.478 151 G N 7.874 116.557 108.800 -0.195 0.000 2.378 151 G HA2 0.340 4.299 3.960 -0.001 0.000 0.255 151 G HA3 0.340 4.299 3.960 -0.001 0.000 0.255 151 G C -1.727 173.098 174.900 -0.125 0.000 1.270 151 G CA -0.976 44.068 45.100 -0.094 0.000 0.876 151 G HN 0.730 nan 8.290 nan 0.000 0.521 152 P HA 0.086 nan 4.420 nan 0.000 0.290 152 P C -0.114 177.153 177.300 -0.055 0.000 1.584 152 P CA 0.364 63.423 63.100 -0.068 0.000 0.813 152 P CB -0.122 31.553 31.700 -0.041 0.000 1.775 153 K N -0.314 120.045 120.400 -0.069 0.000 2.533 153 K HA 0.186 4.505 4.320 -0.001 0.000 0.202 153 K C 0.329 176.901 176.600 -0.047 0.000 1.096 153 K CA -0.376 55.886 56.287 -0.043 0.000 1.056 153 K CB -0.121 32.361 32.500 -0.029 0.000 0.890 153 K HN -0.228 nan 8.250 nan 0.000 0.552 154 N N 0.618 119.268 118.700 -0.083 0.000 2.741 154 N HA -0.158 4.582 4.740 -0.001 0.000 0.251 154 N C -0.965 174.510 175.510 -0.058 0.000 1.112 154 N CA 1.425 54.431 53.050 -0.074 0.000 0.750 154 N CB -1.608 36.878 38.487 -0.001 0.000 1.119 154 N HN 0.487 nan 8.380 nan 0.000 0.561 155 S N -0.812 114.815 115.700 -0.122 0.000 2.549 155 S HA 0.693 5.162 4.470 -0.001 0.000 0.297 155 S C -0.576 173.906 174.600 -0.196 0.000 1.115 155 S CA -0.725 57.448 58.200 -0.045 0.000 1.059 155 S CB 1.680 64.872 63.200 -0.013 0.000 1.046 155 S HN 0.153 nan 8.310 nan 0.000 0.506 156 Y N 0.973 121.249 120.300 -0.040 0.000 2.328 156 Y HA 0.564 5.113 4.550 -0.001 0.000 0.337 156 Y C -0.176 175.665 175.900 -0.098 0.000 0.966 156 Y CA -0.956 57.097 58.100 -0.079 0.000 1.136 156 Y CB 0.976 39.361 38.460 -0.124 0.000 1.170 156 Y HN 0.564 nan 8.280 nan 0.000 0.470 157 I N 3.167 123.718 120.570 -0.032 0.000 2.377 157 I HA 0.626 4.796 4.170 -0.001 0.000 0.293 157 I C 0.001 175.904 176.117 -0.357 0.000 0.987 157 I CA -0.893 60.281 61.300 -0.209 0.000 1.185 157 I CB 1.585 39.393 38.000 -0.320 0.000 1.341 157 I HN 0.666 nan 8.210 nan 0.000 0.455 158 A N 6.270 128.882 122.820 -0.346 0.000 2.331 158 A HA 0.689 5.008 4.320 -0.001 0.000 0.283 158 A C -1.273 175.884 177.584 -0.712 0.000 1.142 158 A CA -0.031 51.827 52.037 -0.299 0.000 0.812 158 A CB 0.151 19.215 19.000 0.107 0.000 1.074 158 A HN 0.600 nan 8.150 nan 0.000 0.497 159 Y N 0.733 120.698 120.300 -0.559 0.000 2.499 159 Y HA 0.604 5.153 4.550 -0.001 0.000 0.347 159 Y C -0.022 175.595 175.900 -0.473 0.000 0.987 159 Y CA -0.622 57.114 58.100 -0.607 0.000 1.044 159 Y CB 1.972 39.883 38.460 -0.915 0.000 1.245 159 Y HN 0.692 nan 8.280 nan 0.000 0.461 160 I N 1.696 122.191 120.570 -0.126 0.000 2.525 160 I HA 0.480 4.649 4.170 -0.001 0.000 0.301 160 I C -1.019 175.152 176.117 0.089 0.000 0.992 160 I CA -0.579 60.707 61.300 -0.024 0.000 1.162 160 I CB 1.616 39.524 38.000 -0.154 0.000 1.332 160 I HN 0.754 nan 8.210 nan 0.000 0.458 161 E N 4.953 125.266 120.200 0.188 0.000 2.265 161 E HA 0.178 4.527 4.350 -0.001 0.000 0.262 161 E C -1.701 174.954 176.600 0.091 0.000 0.889 161 E CA -0.719 55.759 56.400 0.129 0.000 0.789 161 E CB 1.151 30.992 29.700 0.236 0.000 1.221 161 E HN 0.496 nan 8.360 nan 0.000 0.414 162 D N 2.109 122.468 120.400 -0.068 0.000 2.312 162 D HA 0.109 4.748 4.640 -0.001 0.000 0.252 162 D C -0.025 176.141 176.300 -0.223 0.000 1.150 162 D CA 0.202 54.176 54.000 -0.044 0.000 0.870 162 D CB 0.623 41.353 40.800 -0.116 0.000 1.153 162 D HN 0.587 nan 8.370 nan 0.000 0.457 163 H N 0.983 120.148 119.070 0.157 0.000 3.233 163 H HA 0.114 4.669 4.556 -0.001 0.000 0.263 163 H C 0.214 175.566 175.328 0.040 0.000 1.168 163 H CA -0.162 55.970 56.048 0.140 0.000 1.159 163 H CB 0.503 30.435 29.762 0.284 0.000 1.593 163 H HN 0.369 nan 8.280 nan 0.000 0.580 164 S N -0.122 115.572 115.700 -0.010 0.000 2.601 164 S HA 0.265 4.734 4.470 -0.001 0.000 0.271 164 S C 1.600 176.140 174.600 -0.100 0.000 1.305 164 S CA -0.050 58.018 58.200 -0.221 0.000 1.022 164 S CB 1.993 64.652 63.200 -0.901 0.000 0.940 164 S HN 0.274 nan 8.310 nan 0.000 0.525 165 G N 1.255 110.030 108.800 -0.042 0.000 2.403 165 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.216 165 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.216 165 G C 1.024 175.937 174.900 0.021 0.000 1.154 165 G CA 0.302 45.406 45.100 0.006 0.000 0.784 165 G HN 0.717 nan 8.290 nan 0.000 0.538 166 N N -0.048 118.685 118.700 0.055 0.000 2.353 166 N HA 0.378 5.117 4.740 -0.001 0.000 0.185 166 N C 0.570 176.186 175.510 0.177 0.000 1.098 166 N CA 0.862 53.998 53.050 0.143 0.000 0.872 166 N CB 0.644 39.263 38.487 0.220 0.000 0.970 166 N HN 0.518 nan 8.380 nan 0.000 0.467 167 G N -0.788 108.026 108.800 0.025 0.000 2.770 167 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.686 167 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.686 167 G C -0.884 173.959 174.900 -0.095 0.000 1.180 167 G CA -0.942 44.036 45.100 -0.204 0.000 0.767 167 G HN -0.000 nan 8.290 nan 0.000 0.646 168 T N 1.706 116.067 114.554 -0.322 0.000 2.779 168 T HA 0.680 5.029 4.350 -0.001 0.000 0.280 168 T C -0.570 173.846 174.700 -0.473 0.000 0.987 168 T CA -0.201 61.781 62.100 -0.197 0.000 0.966 168 T CB 0.947 69.727 68.868 -0.148 0.000 0.933 168 T HN 0.493 nan 8.240 nan 0.000 0.442 169 F N 1.587 121.466 119.950 -0.119 0.000 2.482 169 F HA 0.570 5.096 4.527 -0.001 0.000 0.331 169 F C -0.087 175.618 175.800 -0.158 0.000 1.115 169 F CA -1.183 56.751 58.000 -0.110 0.000 0.955 169 F CB 1.532 40.489 39.000 -0.073 0.000 1.136 169 F HN 0.180 nan 8.300 nan 0.000 0.452 170 V N 4.017 123.936 119.914 0.009 0.000 2.334 170 V HA 0.256 4.376 4.120 -0.001 0.000 0.281 170 V C -0.180 175.907 176.094 -0.012 0.000 1.016 170 V CA -1.218 61.050 62.300 -0.054 0.000 0.832 170 V CB 0.882 32.638 31.823 -0.111 0.000 0.999 170 V HN 0.865 nan 8.190 nan 0.000 0.439 171 N N 4.197 122.884 118.700 -0.022 0.000 2.688 171 N HA -0.233 4.507 4.740 -0.001 0.000 0.258 171 N C 0.942 176.456 175.510 0.007 0.000 1.016 171 N CA 1.140 54.179 53.050 -0.018 0.000 0.747 171 N CB -0.778 37.693 38.487 -0.026 0.000 0.895 171 N HN 1.016 nan 8.380 nan 0.000 0.543 172 T N -1.855 112.714 114.554 0.024 0.000 12.493 172 T HA -0.274 4.075 4.350 -0.001 0.000 0.412 172 T C 0.211 175.017 174.700 0.177 0.000 1.492 172 T CA 1.768 63.888 62.100 0.034 0.000 2.445 172 T CB -0.758 68.108 68.868 -0.004 0.000 2.784 172 T HN 0.624 nan 8.240 nan 0.000 0.755 173 E N 1.983 122.258 120.200 0.125 0.000 2.417 173 E HA 0.325 4.675 4.350 -0.001 0.000 0.261 173 E C -0.066 176.611 176.600 0.128 0.000 1.000 173 E CA -0.309 56.162 56.400 0.118 0.000 0.919 173 E CB 0.563 30.284 29.700 0.036 0.000 0.955 173 E HN 0.351 nan 8.360 nan 0.000 0.455 174 L N 4.441 125.715 121.223 0.085 0.000 2.367 174 L HA -0.010 4.330 4.340 -0.001 0.000 0.275 174 L C 0.637 177.379 176.870 -0.214 0.000 1.129 174 L CA 0.269 54.959 54.840 -0.251 0.000 0.839 174 L CB 1.187 43.096 42.059 -0.249 0.000 1.133 174 L HN 0.444 nan 8.230 nan 0.000 0.453 175 V N 4.382 124.125 119.914 -0.284 0.000 2.283 175 V HA 0.253 4.372 4.120 -0.001 0.000 0.243 175 V C 1.167 177.162 176.094 -0.165 0.000 1.039 175 V CA 1.134 63.323 62.300 -0.185 0.000 1.016 175 V CB -1.472 30.245 31.823 -0.177 0.000 0.650 175 V HN 1.231 nan 8.190 nan 0.000 0.449 176 G N 0.507 109.183 108.800 -0.208 0.000 2.911 176 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.686 176 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.686 176 G C -0.568 174.251 174.900 -0.134 0.000 1.136 176 G CA -0.268 44.740 45.100 -0.154 0.000 0.764 176 G HN 0.534 nan 8.290 nan 0.000 0.626 177 K N 1.032 121.367 120.400 -0.108 0.000 2.440 177 K HA 0.423 4.742 4.320 -0.001 0.000 0.275 177 K C 1.664 178.209 176.600 -0.092 0.000 1.082 177 K CA 2.166 58.403 56.287 -0.085 0.000 1.135 177 K CB -0.281 32.196 32.500 -0.039 0.000 0.864 177 K HN 2.415 nan 8.250 nan 0.000 0.479 178 G N 3.193 111.891 108.800 -0.169 0.000 2.176 178 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.253 178 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.253 178 G C -0.281 174.538 174.900 -0.135 0.000 0.979 178 G CA 0.384 45.392 45.100 -0.153 0.000 0.641 178 G HN 0.570 nan 8.290 nan 0.000 0.530 179 K N 0.686 121.006 120.400 -0.133 0.000 2.087 179 K HA 0.613 4.932 4.320 -0.001 0.000 0.255 179 K C 0.699 177.254 176.600 -0.076 0.000 0.988 179 K CA -0.490 55.746 56.287 -0.085 0.000 0.915 179 K CB 1.431 33.888 32.500 -0.073 0.000 1.043 179 K HN 0.676 nan 8.250 nan 0.000 0.457 180 R N 0.468 120.954 120.500 -0.023 0.000 2.888 180 R HA 0.648 4.988 4.340 -0.001 0.000 0.266 180 R C -0.665 175.659 176.300 0.041 0.000 1.020 180 R CA -1.117 54.999 56.100 0.028 0.000 0.963 180 R CB 1.911 32.258 30.300 0.079 0.000 1.197 180 R HN 0.808 nan 8.270 nan 0.000 0.481 181 R N -0.695 119.849 120.500 0.073 0.000 2.664 181 R HA 0.446 4.785 4.340 -0.001 0.000 0.266 181 R C -3.065 173.255 176.300 0.033 0.000 1.046 181 R CA -1.971 54.167 56.100 0.063 0.000 0.885 181 R CB 1.662 31.951 30.300 -0.017 0.000 1.254 181 R HN 0.406 nan 8.270 nan 0.000 0.465 182 P HA -0.032 nan 4.420 nan 0.000 0.266 182 P C -0.930 176.208 177.300 -0.269 0.000 1.195 182 P CA -0.300 62.616 63.100 -0.306 0.000 0.768 182 P CB 0.643 32.201 31.700 -0.236 0.000 0.838 183 L N 4.253 125.253 121.223 -0.372 0.000 2.301 183 L HA 0.357 4.696 4.340 -0.001 0.000 0.278 183 L C -0.009 176.721 176.870 -0.234 0.000 1.022 183 L CA -0.533 54.060 54.840 -0.412 0.000 0.854 183 L CB -0.153 41.455 42.059 -0.752 0.000 1.226 183 L HN 0.187 nan 8.230 nan 0.000 0.429 184 N N 2.233 120.883 118.700 -0.083 0.000 2.379 184 N HA 0.131 4.871 4.740 -0.001 0.000 0.260 184 N C -0.144 175.502 175.510 0.227 0.000 1.254 184 N CA -0.410 52.678 53.050 0.064 0.000 0.958 184 N CB 0.323 38.819 38.487 0.015 0.000 1.208 184 N HN 0.547 nan 8.380 nan 0.000 0.532 185 N N 0.703 119.518 118.700 0.191 0.000 2.395 185 N HA -0.085 4.654 4.740 -0.001 0.000 0.246 185 N C 0.209 175.745 175.510 0.042 0.000 1.246 185 N CA 0.583 53.722 53.050 0.148 0.000 0.879 185 N CB 0.018 38.588 38.487 0.137 0.000 1.098 185 N HN 0.626 nan 8.380 nan 0.000 0.444 186 N N 0.712 119.309 118.700 -0.173 0.000 2.735 186 N HA -0.241 4.498 4.740 -0.001 0.000 0.248 186 N C -1.301 174.094 175.510 -0.192 0.000 1.083 186 N CA 0.176 53.017 53.050 -0.348 0.000 0.703 186 N CB -0.835 37.619 38.487 -0.055 0.000 1.005 186 N HN 0.394 nan 8.380 nan 0.000 0.550 187 S N 0.811 116.445 115.700 -0.109 0.000 2.545 187 S HA 0.187 4.656 4.470 -0.001 0.000 0.275 187 S C -0.076 174.464 174.600 -0.100 0.000 1.299 187 S CA -0.305 57.852 58.200 -0.073 0.000 1.048 187 S CB 1.531 64.695 63.200 -0.059 0.000 0.938 187 S HN 0.190 nan 8.310 nan 0.000 0.496 188 E N 2.121 122.268 120.200 -0.089 0.000 2.146 188 E HA 0.303 4.652 4.350 -0.001 0.000 0.282 188 E C -0.760 175.787 176.600 -0.089 0.000 0.989 188 E CA -0.231 56.121 56.400 -0.080 0.000 0.799 188 E CB 0.921 30.580 29.700 -0.069 0.000 1.088 188 E HN 0.491 nan 8.360 nan 0.000 0.397 189 I N 2.846 123.357 120.570 -0.098 0.000 2.315 189 I HA 0.351 4.520 4.170 -0.001 0.000 0.291 189 I C 0.038 176.043 176.117 -0.186 0.000 1.006 189 I CA -0.376 60.820 61.300 -0.173 0.000 1.265 189 I CB 1.306 39.164 38.000 -0.236 0.000 1.387 189 I HN 0.439 nan 8.210 nan 0.000 0.475 190 A N 7.790 130.542 122.820 -0.112 0.000 2.350 190 A HA 0.874 5.194 4.320 -0.001 0.000 0.324 190 A C -0.801 176.823 177.584 0.068 0.000 1.118 190 A CA -0.577 51.421 52.037 -0.065 0.000 0.783 190 A CB 1.136 20.107 19.000 -0.048 0.000 1.236 190 A HN 0.678 nan 8.150 nan 0.000 0.457 191 L N 1.655 122.894 121.223 0.027 0.000 2.346 191 L HA 0.449 4.789 4.340 -0.001 0.000 0.276 191 L C 1.067 178.169 176.870 0.387 0.000 1.006 191 L CA -0.408 54.535 54.840 0.173 0.000 0.817 191 L CB 1.643 43.581 42.059 -0.202 0.000 1.272 191 L HN 1.026 nan 8.230 nan 0.000 0.421 192 S N 1.188 117.245 115.700 0.596 0.000 1.980 192 S HA -0.250 4.219 4.470 -0.001 0.000 0.219 192 S C 0.137 174.951 174.600 0.356 0.000 1.055 192 S CA 1.521 60.022 58.200 0.502 0.000 1.668 192 S CB -0.942 62.483 63.200 0.376 0.000 2.236 192 S HN 0.534 nan 8.310 nan 0.000 0.569 193 L N 0.564 121.845 121.223 0.097 0.000 2.342 193 L HA 0.505 4.845 4.340 -0.001 0.000 0.271 193 L C 1.357 177.752 176.870 -0.792 0.000 1.008 193 L CA 0.244 54.936 54.840 -0.247 0.000 0.818 193 L CB 1.731 43.711 42.059 -0.131 0.000 1.296 193 L HN 0.218 nan 8.230 nan 0.000 0.427 194 S N 1.542 116.557 115.700 -1.142 0.000 2.370 194 S HA -0.121 4.348 4.470 -0.001 0.000 0.226 194 S C 1.790 176.091 174.600 -0.498 0.000 1.033 194 S CA 1.337 58.855 58.200 -1.137 0.000 1.011 194 S CB 0.020 62.830 63.200 -0.650 0.000 0.852 194 S HN 0.579 nan 8.310 nan 0.000 0.457 195 R N 1.517 121.826 120.500 -0.318 0.000 2.275 195 R HA 0.156 4.496 4.340 -0.001 0.000 0.199 195 R C 0.770 176.984 176.300 -0.142 0.000 0.989 195 R CA 0.057 56.048 56.100 -0.181 0.000 1.016 195 R CB -0.889 29.336 30.300 -0.126 0.000 0.918 195 R HN 0.553 nan 8.270 nan 0.000 0.473 196 N N 2.303 120.911 118.700 -0.153 0.000 2.819 196 N HA -0.024 4.715 4.740 -0.001 0.000 0.284 196 N C -0.966 174.472 175.510 -0.119 0.000 1.196 196 N CA 0.137 53.133 53.050 -0.090 0.000 1.114 196 N CB 0.217 38.687 38.487 -0.028 0.000 1.437 196 N HN 0.012 nan 8.380 nan 0.000 0.518 197 K N 1.514 121.839 120.400 -0.124 0.000 2.368 197 K HA 0.109 4.429 4.320 -0.001 0.000 0.282 197 K C 0.643 177.090 176.600 -0.255 0.000 1.035 197 K CA -0.447 55.745 56.287 -0.158 0.000 0.973 197 K CB 1.923 34.359 32.500 -0.105 0.000 0.957 197 K HN 0.138 nan 8.250 nan 0.000 0.474 198 V N 2.914 122.572 119.914 -0.427 0.000 2.996 198 V HA 0.198 4.318 4.120 -0.001 0.000 0.235 198 V C -0.135 175.429 176.094 -0.883 0.000 1.205 198 V CA 0.409 62.188 62.300 -0.870 0.000 1.225 198 V CB 0.141 31.109 31.823 -1.425 0.000 0.995 198 V HN 0.563 nan 8.190 nan 0.000 0.484 199 F N -0.722 119.078 119.950 -0.250 0.000 2.577 199 F HA 0.702 5.228 4.527 -0.001 0.000 0.318 199 F C -0.540 175.211 175.800 -0.083 0.000 1.065 199 F CA -1.170 56.751 58.000 -0.132 0.000 0.929 199 F CB 2.116 41.020 39.000 -0.160 0.000 1.237 199 F HN -0.300 nan 8.300 nan 0.000 0.468 200 V N 2.159 122.209 119.914 0.226 0.000 2.459 200 V HA 0.316 4.435 4.120 -0.001 0.000 0.295 200 V C -0.886 175.162 176.094 -0.077 0.000 1.029 200 V CA -0.877 61.414 62.300 -0.015 0.000 0.874 200 V CB 1.637 33.394 31.823 -0.110 0.000 0.985 200 V HN 0.571 nan 8.190 nan 0.000 0.438 201 F N 5.246 124.969 119.950 -0.379 0.000 2.408 201 F HA 0.746 5.273 4.527 -0.001 0.000 0.344 201 F C -0.954 174.537 175.800 -0.515 0.000 1.112 201 F CA -0.869 56.943 58.000 -0.314 0.000 1.096 201 F CB 0.878 39.750 39.000 -0.212 0.000 1.129 201 F HN 0.362 nan 8.300 nan 0.000 0.486 202 F N 4.788 124.281 119.950 -0.761 0.000 2.518 202 F HA 0.216 4.743 4.527 -0.001 0.000 0.323 202 F C -0.087 175.226 175.800 -0.812 0.000 1.129 202 F CA -1.037 56.625 58.000 -0.563 0.000 0.920 202 F CB 1.191 40.040 39.000 -0.251 0.000 1.160 202 F HN 0.386 nan 8.300 nan 0.000 0.440 203 D N 4.165 124.393 120.400 -0.287 0.000 2.348 203 D HA 0.162 4.801 4.640 -0.001 0.000 0.253 203 D C 0.566 176.865 176.300 -0.003 0.000 1.161 203 D CA 0.265 54.211 54.000 -0.091 0.000 0.876 203 D CB 1.216 42.087 40.800 0.118 0.000 1.160 203 D HN 0.603 nan 8.370 nan 0.000 0.459 204 L N 2.454 123.687 121.223 0.016 0.000 2.554 204 L HA 0.040 4.380 4.340 -0.001 0.000 0.225 204 L C 1.009 177.915 176.870 0.060 0.000 1.104 204 L CA 0.319 55.173 54.840 0.024 0.000 0.866 204 L CB 0.238 42.296 42.059 -0.002 0.000 1.047 204 L HN 0.307 nan 8.230 nan 0.000 0.468 205 T N -0.034 114.580 114.554 0.101 0.000 3.855 205 T HA 0.282 4.631 4.350 -0.001 0.000 0.306 205 T C 0.827 175.572 174.700 0.076 0.000 1.575 205 T CA -0.028 62.123 62.100 0.084 0.000 1.214 205 T CB 0.660 69.588 68.868 0.100 0.000 1.262 205 T HN -0.097 nan 8.240 nan 0.000 0.883 206 V N 0.099 120.050 119.914 0.061 0.000 3.914 206 V HA 0.199 4.319 4.120 -0.001 0.000 0.187 206 V C 0.644 176.777 176.094 0.066 0.000 1.258 206 V CA -0.024 62.314 62.300 0.063 0.000 1.298 206 V CB 0.406 32.264 31.823 0.059 0.000 1.453 206 V HN 0.446 nan 8.190 nan 0.000 0.553 207 D N 1.644 122.079 120.400 0.060 0.000 3.058 207 D HA 0.179 4.818 4.640 -0.001 0.000 0.272 207 D C -0.587 175.757 176.300 0.073 0.000 1.350 207 D CA -0.007 54.043 54.000 0.083 0.000 0.863 207 D CB 0.279 41.122 40.800 0.071 0.000 1.064 207 D HN 0.315 nan 8.370 nan 0.000 0.488 208 D N 0.995 121.420 120.400 0.043 0.000 2.401 208 D HA -0.019 4.620 4.640 -0.001 0.000 0.254 208 D C 1.240 177.531 176.300 -0.015 0.000 1.192 208 D CA 0.216 54.221 54.000 0.008 0.000 0.885 208 D CB 0.958 41.747 40.800 -0.018 0.000 1.147 208 D HN -0.051 nan 8.370 nan 0.000 0.478 209 Q N 2.112 121.928 119.800 0.026 0.000 2.424 209 Q HA 0.001 4.340 4.340 -0.001 0.000 0.204 209 Q C 1.674 177.660 176.000 -0.023 0.000 0.933 209 Q CA 0.203 56.057 55.803 0.085 0.000 0.929 209 Q CB 0.134 28.940 28.738 0.114 0.000 1.037 209 Q HN 0.446 nan 8.270 nan 0.000 0.511 210 S N 0.846 116.505 115.700 -0.069 0.000 2.419 210 S HA -0.104 4.366 4.470 -0.001 0.000 0.235 210 S C 2.117 176.631 174.600 -0.142 0.000 1.019 210 S CA 1.089 59.242 58.200 -0.078 0.000 0.982 210 S CB -0.194 62.971 63.200 -0.059 0.000 0.789 210 S HN 0.184 nan 8.310 nan 0.000 0.490 211 V N -0.110 119.626 119.914 -0.297 0.000 2.490 211 V HA -0.125 3.994 4.120 -0.001 0.000 0.250 211 V C 0.651 176.547 176.094 -0.330 0.000 1.061 211 V CA 1.121 63.188 62.300 -0.388 0.000 1.064 211 V CB -0.876 30.562 31.823 -0.643 0.000 0.670 211 V HN 0.488 nan 8.190 nan 0.000 0.461 212 Y N 1.076 121.354 120.300 -0.037 0.000 2.320 212 Y HA 0.457 5.006 4.550 -0.001 0.000 0.324 212 Y C -1.905 173.876 175.900 -0.199 0.000 1.190 212 Y CA -3.176 54.829 58.100 -0.158 0.000 1.215 212 Y CB 0.128 38.449 38.460 -0.231 0.000 1.221 212 Y HN 0.023 nan 8.280 nan 0.000 0.486 213 P HA 0.016 nan 4.420 nan 0.000 0.271 213 P C 0.173 177.352 177.300 -0.201 0.000 1.218 213 P CA -0.287 62.713 63.100 -0.167 0.000 0.780 213 P CB 1.405 32.971 31.700 -0.223 0.000 0.901 214 K N 2.519 122.844 120.400 -0.126 0.000 2.074 214 K HA -0.219 4.100 4.320 -0.001 0.000 0.209 214 K C 1.946 178.454 176.600 -0.153 0.000 1.048 214 K CA 1.883 58.107 56.287 -0.106 0.000 0.926 214 K CB -0.654 31.811 32.500 -0.057 0.000 0.713 214 K HN 0.492 nan 8.250 nan 0.000 0.444 215 A N 1.267 123.982 122.820 -0.175 0.000 1.948 215 A HA -0.206 4.113 4.320 -0.001 0.000 0.220 215 A C 2.099 179.436 177.584 -0.411 0.000 1.177 215 A CA 1.634 53.573 52.037 -0.164 0.000 0.636 215 A CB -0.560 18.431 19.000 -0.015 0.000 0.815 215 A HN 0.454 nan 8.150 nan 0.000 0.449 216 L N -1.360 119.389 121.223 -0.790 0.000 2.068 216 L HA -0.054 4.286 4.340 -0.001 0.000 0.204 216 L C 2.678 179.381 176.870 -0.279 0.000 1.076 216 L CA 1.224 55.547 54.840 -0.861 0.000 0.753 216 L CB -0.210 41.230 42.059 -1.033 0.000 0.910 216 L HN 0.287 nan 8.230 nan 0.000 0.439 217 R N -0.189 120.175 120.500 -0.228 0.000 2.152 217 R HA -0.149 4.190 4.340 -0.001 0.000 0.232 217 R C 1.689 177.940 176.300 -0.082 0.000 1.117 217 R CA 1.318 57.355 56.100 -0.104 0.000 0.981 217 R CB -0.286 29.978 30.300 -0.060 0.000 0.870 217 R HN 0.412 nan 8.270 nan 0.000 0.451 218 D N 0.351 120.691 120.400 -0.100 0.000 2.178 218 D HA -0.134 4.505 4.640 -0.001 0.000 0.202 218 D C 1.205 177.436 176.300 -0.116 0.000 0.974 218 D CA 1.260 55.212 54.000 -0.080 0.000 0.841 218 D CB 0.152 40.918 40.800 -0.057 0.000 0.953 218 D HN 0.410 nan 8.370 nan 0.000 0.478 219 E N -1.627 118.462 120.200 -0.184 0.000 2.413 219 E HA 0.072 4.421 4.350 -0.001 0.000 0.203 219 E C -0.211 176.025 176.600 -0.606 0.000 0.957 219 E CA 0.051 56.198 56.400 -0.421 0.000 0.950 219 E CB 0.825 30.180 29.700 -0.575 0.000 0.957 219 E HN 0.256 nan 8.360 nan 0.000 0.497 220 Y N 0.225 120.505 120.300 -0.034 0.000 2.442 220 Y HA 0.421 4.970 4.550 -0.001 0.000 0.344 220 Y C -0.302 175.571 175.900 -0.045 0.000 0.976 220 Y CA -0.930 57.153 58.100 -0.028 0.000 1.040 220 Y CB 1.664 40.087 38.460 -0.062 0.000 1.228 220 Y HN -0.172 nan 8.280 nan 0.000 0.451 221 I N 4.665 125.345 120.570 0.184 0.000 2.304 221 I HA 0.219 4.389 4.170 -0.001 0.000 0.291 221 I C -0.362 175.840 176.117 0.141 0.000 1.018 221 I CA -0.365 61.011 61.300 0.127 0.000 1.260 221 I CB 0.579 38.652 38.000 0.120 0.000 1.390 221 I HN 0.449 nan 8.210 nan 0.000 0.475 222 M N 4.708 124.318 119.600 0.016 0.000 2.211 222 M HA 0.240 4.719 4.480 -0.001 0.000 0.356 222 M C 0.307 176.660 176.300 0.088 0.000 1.216 222 M CA 0.589 55.859 55.300 -0.051 0.000 1.134 222 M CB 1.258 33.655 32.600 -0.338 0.000 1.564 222 M HN 0.626 nan 8.290 nan 0.000 0.463 223 S N 2.065 117.835 115.700 0.117 0.000 3.565 223 S HA 0.503 4.972 4.470 -0.001 0.000 0.242 223 S C -0.302 174.369 174.600 0.118 0.000 1.023 223 S CA -0.570 57.731 58.200 0.167 0.000 1.300 223 S CB 0.890 64.282 63.200 0.320 0.000 1.198 223 S HN 0.536 nan 8.310 nan 0.000 0.697 224 K N 2.310 122.779 120.400 0.115 0.000 2.258 224 K HA 0.283 4.602 4.320 -0.001 0.000 0.264 224 K C -0.044 176.598 176.600 0.069 0.000 1.007 224 K CA 0.092 56.432 56.287 0.088 0.000 0.941 224 K CB 0.015 32.564 32.500 0.081 0.000 0.966 224 K HN 0.561 nan 8.250 nan 0.000 0.480 225 T N 1.764 116.359 114.554 0.069 0.000 2.868 225 T HA 0.289 4.638 4.350 -0.001 0.000 0.292 225 T C 1.005 175.731 174.700 0.043 0.000 1.028 225 T CA -0.361 61.774 62.100 0.060 0.000 1.059 225 T CB 0.313 69.221 68.868 0.067 0.000 0.991 225 T HN 0.405 nan 8.240 nan 0.000 0.531 226 L N 0.885 122.128 121.223 0.034 0.000 3.393 226 L HA 0.543 4.883 4.340 -0.001 0.000 0.319 226 L C 0.864 177.747 176.870 0.022 0.000 1.309 226 L CA -0.634 54.221 54.840 0.025 0.000 0.962 226 L CB -0.189 41.878 42.059 0.013 0.000 1.391 226 L HN 1.005 nan 8.230 nan 0.000 0.607 234 V N 5.435 125.371 119.914 0.036 0.000 2.326 234 V HA 0.510 4.630 4.120 -0.001 0.000 0.281 234 V C -0.863 175.248 176.094 0.027 0.000 1.015 234 V CA -0.287 62.031 62.300 0.029 0.000 0.823 234 V CB 1.064 32.896 31.823 0.015 0.000 1.009 234 V HN 0.578 nan 8.190 nan 0.000 0.436 235 K N 4.733 125.153 120.400 0.032 0.000 2.098 235 K HA 0.516 4.835 4.320 -0.001 0.000 0.261 235 K C -0.588 175.998 176.600 -0.023 0.000 0.987 235 K CA -0.774 55.527 56.287 0.024 0.000 0.916 235 K CB 1.898 34.428 32.500 0.051 0.000 1.039 235 K HN 0.628 nan 8.250 nan 0.000 0.455 236 L N 1.613 122.821 121.223 -0.025 0.000 2.417 236 L HA 0.496 4.835 4.340 -0.001 0.000 0.268 236 L C -0.799 176.016 176.870 -0.092 0.000 1.158 236 L CA 0.545 55.334 54.840 -0.086 0.000 0.819 236 L CB 1.002 43.022 42.059 -0.066 0.000 1.112 236 L HN 0.781 nan 8.230 nan 0.000 0.458 237 A N 3.276 125.979 122.820 -0.196 0.000 2.609 237 A HA 0.770 5.089 4.320 -0.001 0.000 0.291 237 A C -1.721 175.733 177.584 -0.216 0.000 1.096 237 A CA -0.495 51.486 52.037 -0.093 0.000 0.684 237 A CB 0.854 19.781 19.000 -0.123 0.000 1.282 237 A HN 0.519 nan 8.150 nan 0.000 0.412 238 F N 0.953 120.963 119.950 0.100 0.000 2.493 238 F HA 0.365 4.892 4.527 -0.001 0.000 0.329 238 F C 0.525 176.442 175.800 0.195 0.000 1.126 238 F CA -0.250 57.822 58.000 0.121 0.000 0.937 238 F CB 2.024 41.060 39.000 0.059 0.000 1.146 238 F HN 0.591 nan 8.300 nan 0.000 0.442 239 E N 3.200 123.597 120.200 0.328 0.000 2.480 239 E HA -0.005 4.344 4.350 -0.001 0.000 0.258 239 E C 1.014 177.659 176.600 0.076 0.000 0.984 239 E CA 0.058 56.539 56.400 0.135 0.000 0.930 239 E CB 0.888 30.649 29.700 0.100 0.000 0.936 239 E HN 0.643 nan 8.360 nan 0.000 0.466 240 R N 2.924 123.397 120.500 -0.044 0.000 2.081 240 R HA -0.201 4.139 4.340 -0.001 0.000 0.235 240 R C 1.447 177.740 176.300 -0.013 0.000 1.131 240 R CA 1.804 57.890 56.100 -0.022 0.000 0.960 240 R CB 0.180 30.437 30.300 -0.072 0.000 0.856 240 R HN 0.301 nan 8.270 nan 0.000 0.436 241 K N -1.099 119.284 120.400 -0.029 0.000 2.044 241 K HA -0.028 4.291 4.320 -0.001 0.000 0.204 241 K C 2.118 178.723 176.600 0.008 0.000 1.045 241 K CA 1.787 58.064 56.287 -0.015 0.000 0.951 241 K CB -0.395 32.090 32.500 -0.026 0.000 0.738 241 K HN 0.264 nan 8.250 nan 0.000 0.443 242 T N -2.082 112.485 114.554 0.022 0.000 2.942 242 T HA -0.095 4.254 4.350 -0.001 0.000 0.265 242 T C 1.506 176.251 174.700 0.075 0.000 1.062 242 T CA 0.690 62.815 62.100 0.041 0.000 1.139 242 T CB -0.581 68.313 68.868 0.043 0.000 0.883 242 T HN 0.347 nan 8.240 nan 0.000 0.468 243 C N 1.314 120.684 119.300 0.116 0.000 4.507 243 C HA -0.134 4.325 4.460 -0.001 0.000 0.285 243 C C 0.392 175.555 174.990 0.287 0.000 1.335 243 C CA 0.155 59.304 59.018 0.220 0.000 1.953 243 C CB -2.604 25.214 27.740 0.130 0.000 1.262 243 C HN 0.814 nan 8.230 nan 0.000 0.776 244 K N 1.156 121.662 120.400 0.177 0.000 2.379 244 K HA 0.277 4.596 4.320 -0.001 0.000 0.284 244 K C 0.376 176.988 176.600 0.020 0.000 1.044 244 K CA 0.095 56.446 56.287 0.105 0.000 0.974 244 K CB 0.464 33.009 32.500 0.075 0.000 0.962 244 K HN 0.534 nan 8.250 nan 0.000 0.474 245 K N 3.065 123.398 120.400 -0.113 0.000 2.416 245 K HA 0.099 4.418 4.320 -0.001 0.000 0.283 245 K C -0.117 176.353 176.600 -0.217 0.000 1.037 245 K CA -0.446 55.597 56.287 -0.406 0.000 0.995 245 K CB 0.603 32.880 32.500 -0.372 0.000 0.938 245 K HN 0.363 nan 8.250 nan 0.000 0.475 246 V N -1.390 118.381 119.914 -0.238 0.000 3.102 246 V HA 0.831 4.950 4.120 -0.001 0.000 0.312 246 V C -0.760 175.235 176.094 -0.165 0.000 1.135 246 V CA -1.337 60.880 62.300 -0.138 0.000 1.022 246 V CB 1.827 33.607 31.823 -0.072 0.000 1.056 246 V HN 0.763 nan 8.190 nan 0.000 0.436 247 A N 2.336 125.089 122.820 -0.112 0.000 2.305 247 A HA 0.896 5.215 4.320 -0.001 0.000 0.322 247 A C -0.530 177.004 177.584 -0.085 0.000 1.187 247 A CA -0.668 51.316 52.037 -0.089 0.000 0.825 247 A CB 0.536 19.506 19.000 -0.050 0.000 1.164 247 A HN 0.890 nan 8.150 nan 0.000 0.498 248 I N 2.361 122.890 120.570 -0.069 0.000 2.411 248 I HA 0.413 4.582 4.170 -0.001 0.000 0.284 248 I C 0.848 176.989 176.117 0.039 0.000 1.012 248 I CA -0.536 60.747 61.300 -0.028 0.000 1.119 248 I CB 1.491 39.447 38.000 -0.073 0.000 1.261 248 I HN 0.838 nan 8.210 nan 0.000 0.448 249 R N 7.089 127.627 120.500 0.062 0.000 2.267 249 R HA 0.670 5.010 4.340 -0.001 0.000 0.319 249 R C -0.707 175.634 176.300 0.069 0.000 1.067 249 R CA -0.082 56.056 56.100 0.063 0.000 0.936 249 R CB -0.050 30.287 30.300 0.062 0.000 1.006 249 R HN 0.649 nan 8.270 nan 0.000 0.452 250 I N 3.408 123.995 120.570 0.028 0.000 2.392 250 I HA 0.431 4.601 4.170 -0.001 0.000 0.295 250 I C 0.542 176.627 176.117 -0.052 0.000 0.985 250 I CA -0.453 60.789 61.300 -0.097 0.000 1.221 250 I CB 1.657 39.613 38.000 -0.073 0.000 1.366 250 I HN 0.626 nan 8.210 nan 0.000 0.467 251 I N 2.658 123.194 120.570 -0.056 0.000 5.655 251 I HA 0.396 4.565 4.170 -0.001 0.000 0.234 251 I C 0.723 176.863 176.117 0.038 0.000 0.731 251 I CA -0.119 61.204 61.300 0.038 0.000 2.450 251 I CB 0.238 38.300 38.000 0.103 0.000 1.418 251 I HN 0.744 nan 8.210 nan 0.000 0.503 252 S N -0.327 115.443 115.700 0.117 0.000 3.070 252 S HA 0.462 4.931 4.470 -0.001 0.000 0.320 252 S C -0.952 173.705 174.600 0.095 0.000 1.215 252 S CA -0.884 57.363 58.200 0.079 0.000 0.956 252 S CB 0.961 64.203 63.200 0.070 0.000 1.337 252 S HN 0.339 nan 8.310 nan 0.000 0.639 269 N N 1.403 120.124 118.700 0.034 0.000 2.362 269 N HA 0.071 4.810 4.740 -0.001 0.000 0.211 269 N C -0.026 175.457 175.510 -0.045 0.000 1.170 269 N CA -0.125 52.926 53.050 0.002 0.000 0.828 269 N CB 0.488 38.966 38.487 -0.014 0.000 1.034 269 N HN 0.108 nan 8.380 nan 0.000 0.475 270 V N 1.017 120.896 119.914 -0.058 0.000 2.052 270 V HA 0.149 4.268 4.120 -0.001 0.000 0.281 270 V C 0.741 176.703 176.094 -0.219 0.000 1.668 270 V CA 0.373 62.573 62.300 -0.166 0.000 1.621 270 V CB -0.630 31.034 31.823 -0.264 0.000 1.488 270 V HN 0.444 nan 8.190 nan 0.000 0.513 271 E N 0.222 120.287 120.200 -0.225 0.000 2.097 271 E HA -0.071 4.279 4.350 -0.001 0.000 0.231 271 E C 1.676 178.101 176.600 -0.292 0.000 1.073 271 E CA 0.921 57.123 56.400 -0.330 0.000 1.554 271 E CB 0.325 30.006 29.700 -0.031 0.000 3.728 271 E HN 0.458 nan 8.360 nan 0.000 1.007 272 T N 1.894 116.350 114.554 -0.164 0.000 2.708 272 T HA -0.162 4.187 4.350 -0.001 0.000 0.266 272 T C 1.652 176.252 174.700 -0.166 0.000 1.037 272 T CA 1.892 63.911 62.100 -0.134 0.000 1.146 272 T CB -0.241 68.574 68.868 -0.089 0.000 0.865 272 T HN 0.265 nan 8.240 nan 0.000 0.435 273 E N 0.412 120.507 120.200 -0.175 0.000 2.070 273 E HA -0.185 4.164 4.350 -0.001 0.000 0.197 273 E C 2.097 178.570 176.600 -0.212 0.000 1.004 273 E CA 1.248 57.542 56.400 -0.177 0.000 0.805 273 E CB -0.119 29.483 29.700 -0.164 0.000 0.744 273 E HN 0.277 nan 8.360 nan 0.000 0.451 274 I N 1.614 122.002 120.570 -0.303 0.000 2.208 274 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 274 I C 2.325 178.287 176.117 -0.258 0.000 1.097 274 I CA 1.370 62.459 61.300 -0.350 0.000 1.363 274 I CB -1.289 36.268 38.000 -0.740 0.000 1.051 274 I HN 0.223 nan 8.210 nan 0.000 0.413 275 E N 0.540 120.594 120.200 -0.244 0.000 2.153 275 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 275 E C 2.375 178.903 176.600 -0.120 0.000 0.988 275 E CA 0.946 57.253 56.400 -0.154 0.000 0.811 275 E CB -0.114 29.512 29.700 -0.124 0.000 0.746 275 E HN 0.512 nan 8.360 nan 0.000 0.466 276 I N 0.721 121.211 120.570 -0.135 0.000 2.163 276 I HA -0.259 3.910 4.170 -0.001 0.000 0.240 276 I C 2.405 178.439 176.117 -0.137 0.000 1.081 276 I CA 0.820 62.045 61.300 -0.126 0.000 1.353 276 I CB -0.273 37.645 38.000 -0.137 0.000 1.054 276 I HN 0.045 nan 8.210 nan 0.000 0.407 277 L N 0.490 121.611 121.223 -0.169 0.000 2.187 277 L HA -0.231 4.108 4.340 -0.001 0.000 0.213 277 L C 2.487 179.295 176.870 -0.103 0.000 1.100 277 L CA 1.276 56.002 54.840 -0.190 0.000 0.765 277 L CB -0.601 41.345 42.059 -0.188 0.000 0.904 277 L HN 0.255 nan 8.230 nan 0.000 0.437 278 K N 0.300 120.651 120.400 -0.082 0.000 2.217 278 K HA -0.115 4.204 4.320 -0.001 0.000 0.202 278 K C 2.002 178.589 176.600 -0.022 0.000 1.051 278 K CA 0.768 57.031 56.287 -0.041 0.000 0.952 278 K CB 0.187 32.659 32.500 -0.047 0.000 0.736 278 K HN 0.248 nan 8.250 nan 0.000 0.453 279 K N 0.541 120.920 120.400 -0.034 0.000 2.211 279 K HA -0.022 4.297 4.320 -0.001 0.000 0.203 279 K C 0.431 177.056 176.600 0.041 0.000 1.050 279 K CA 0.389 56.671 56.287 -0.007 0.000 0.945 279 K CB -0.078 32.406 32.500 -0.027 0.000 0.732 279 K HN 0.148 nan 8.250 nan 0.000 0.451 280 L N 2.539 123.789 121.223 0.045 0.000 2.534 280 L HA -0.041 4.299 4.340 -0.001 0.000 0.271 280 L C 0.174 177.123 176.870 0.132 0.000 1.178 280 L CA -0.037 54.901 54.840 0.162 0.000 0.907 280 L CB -0.208 41.916 42.059 0.109 0.000 1.164 280 L HN 0.051 nan 8.230 nan 0.000 0.482 281 N N 2.785 121.580 118.700 0.158 0.000 2.727 281 N HA 0.197 4.936 4.740 -0.001 0.000 0.252 281 N C -1.261 174.172 175.510 -0.129 0.000 1.283 281 N CA -0.338 52.726 53.050 0.023 0.000 0.782 281 N CB 0.337 38.847 38.487 0.039 0.000 1.199 281 N HN 0.475 nan 8.380 nan 0.000 0.520 282 H N 2.467 121.345 119.070 -0.321 0.000 2.771 282 H HA 0.393 4.948 4.556 -0.001 0.000 0.361 282 H C -2.169 173.050 175.328 -0.182 0.000 1.108 282 H CA -1.683 54.118 56.048 -0.413 0.000 1.201 282 H CB 2.694 31.949 29.762 -0.844 0.000 1.681 282 H HN 0.237 nan 8.280 nan 0.000 0.534 283 P HA -0.048 nan 4.420 nan 0.000 0.228 283 P C 0.692 178.103 177.300 0.184 0.000 1.151 283 P CA 0.679 63.790 63.100 0.019 0.000 0.770 283 P CB 0.077 31.730 31.700 -0.079 0.000 0.786 284 C N -0.283 119.272 119.300 0.425 0.000 2.780 284 C HA 0.405 4.864 4.460 -0.001 0.000 0.287 284 C C 0.956 175.982 174.990 0.060 0.000 1.288 284 C CA -0.257 58.888 59.018 0.211 0.000 1.713 284 C CB -1.405 26.428 27.740 0.156 0.000 1.955 284 C HN 0.113 nan 8.230 nan 0.000 0.613 285 I N 0.819 121.440 120.570 0.085 0.000 2.534 285 I HA 0.304 4.473 4.170 -0.001 0.000 0.288 285 I C -0.319 175.861 176.117 0.105 0.000 1.077 285 I CA -0.547 60.806 61.300 0.089 0.000 1.051 285 I CB 1.352 39.405 38.000 0.088 0.000 1.234 285 I HN -0.127 nan 8.210 nan 0.000 0.425 286 I N 6.591 127.231 120.570 0.117 0.000 2.828 286 I HA -0.055 4.115 4.170 -0.001 0.000 0.292 286 I C 0.529 176.711 176.117 0.108 0.000 1.206 286 I CA 0.465 61.823 61.300 0.095 0.000 1.420 286 I CB -0.036 38.014 38.000 0.082 0.000 1.368 286 I HN 0.414 nan 8.210 nan 0.000 0.556 287 K N 7.779 128.221 120.400 0.069 0.000 2.322 287 K HA 0.320 4.639 4.320 -0.001 0.000 0.283 287 K C -0.177 176.459 176.600 0.061 0.000 1.042 287 K CA -0.464 55.858 56.287 0.060 0.000 0.958 287 K CB 1.025 33.549 32.500 0.040 0.000 0.984 287 K HN 0.427 nan 8.250 nan 0.000 0.473 288 I N 3.648 124.253 120.570 0.059 0.000 2.278 288 I HA 0.030 4.199 4.170 -0.001 0.000 0.296 288 I C 1.585 177.730 176.117 0.047 0.000 1.121 288 I CA -0.008 61.325 61.300 0.055 0.000 1.267 288 I CB 0.496 38.525 38.000 0.048 0.000 1.447 288 I HN 0.498 nan 8.210 nan 0.000 0.509 289 K N 3.712 124.142 120.400 0.051 0.000 2.288 289 K HA -0.029 4.291 4.320 -0.001 0.000 0.201 289 K C 0.509 177.148 176.600 0.065 0.000 1.048 289 K CA 0.915 57.239 56.287 0.062 0.000 0.956 289 K CB 0.218 32.764 32.500 0.077 0.000 0.746 289 K HN 0.600 nan 8.250 nan 0.000 0.461 290 N N -1.946 116.783 118.700 0.048 0.000 3.533 290 N HA 0.154 4.893 4.740 -0.001 0.000 0.229 290 N C -2.239 173.278 175.510 0.012 0.000 1.418 290 N CA -0.636 52.409 53.050 -0.008 0.000 0.880 290 N CB 0.675 39.161 38.487 -0.003 0.000 1.415 290 N HN -0.079 nan 8.380 nan 0.000 0.491 291 F N 1.127 120.856 119.950 -0.370 0.000 2.608 291 F HA 0.737 5.264 4.527 -0.001 0.000 0.309 291 F C -1.899 173.583 175.800 -0.531 0.000 1.103 291 F CA -0.646 57.199 58.000 -0.258 0.000 0.954 291 F CB 1.112 40.057 39.000 -0.092 0.000 1.267 291 F HN 0.354 nan 8.300 nan 0.000 0.444 292 F N 4.111 123.612 119.950 -0.747 0.000 2.579 292 F HA 0.275 4.802 4.527 -0.001 0.000 0.325 292 F C -0.773 174.580 175.800 -0.744 0.000 1.162 292 F CA -0.865 56.812 58.000 -0.539 0.000 0.946 292 F CB 1.482 40.386 39.000 -0.161 0.000 1.211 292 F HN 0.328 nan 8.300 nan 0.000 0.447 293 D N 3.008 123.162 120.400 -0.411 0.000 2.412 293 D HA 0.683 5.322 4.640 -0.001 0.000 0.224 293 D C -0.314 175.953 176.300 -0.056 0.000 1.093 293 D CA 0.291 54.181 54.000 -0.184 0.000 0.850 293 D CB 1.372 42.258 40.800 0.144 0.000 1.046 293 D HN 0.654 nan 8.370 nan 0.000 0.507 294 A N 4.065 126.845 122.820 -0.067 0.000 1.893 294 A HA 0.209 4.529 4.320 -0.001 0.000 0.175 294 A C 1.317 178.869 177.584 -0.054 0.000 1.480 294 A CA -0.137 51.895 52.037 -0.008 0.000 2.061 294 A CB 0.091 19.135 19.000 0.073 0.000 2.260 294 A HN 0.342 nan 8.150 nan 0.000 1.021 295 E N 0.479 120.714 120.200 0.058 0.000 2.072 295 E HA -0.025 4.325 4.350 -0.001 0.000 0.190 295 E C 0.242 176.778 176.600 -0.107 0.000 0.982 295 E CA 1.650 58.059 56.400 0.015 0.000 0.803 295 E CB 0.076 29.846 29.700 0.118 0.000 0.755 295 E HN 0.541 nan 8.360 nan 0.000 0.453 296 D N -2.418 117.857 120.400 -0.208 0.000 2.460 296 D HA 0.017 4.656 4.640 -0.001 0.000 0.263 296 D C -0.826 175.303 176.300 -0.286 0.000 1.209 296 D CA -0.178 53.636 54.000 -0.309 0.000 0.818 296 D CB 1.079 41.652 40.800 -0.379 0.000 1.239 296 D HN -0.022 nan 8.370 nan 0.000 0.530 297 Y N -0.014 120.159 120.300 -0.212 0.000 2.656 297 Y HA -0.271 4.278 4.550 -0.001 0.000 0.032 297 Y C -1.121 174.605 175.900 -0.290 0.000 1.862 297 Y CA -0.208 57.809 58.100 -0.138 0.000 1.309 297 Y CB -2.030 36.466 38.460 0.060 0.000 1.965 297 Y HN -0.019 nan 8.280 nan 0.000 0.275 298 Y N 3.659 124.002 120.300 0.072 0.000 2.350 298 Y HA 0.740 5.289 4.550 -0.001 0.000 0.338 298 Y C 0.258 176.239 175.900 0.134 0.000 0.961 298 Y CA -1.148 57.022 58.100 0.117 0.000 1.100 298 Y CB 1.403 39.949 38.460 0.144 0.000 1.179 298 Y HN 0.349 nan 8.280 nan 0.000 0.454 299 I N 4.217 124.958 120.570 0.286 0.000 2.420 299 I HA 0.333 4.502 4.170 -0.001 0.000 0.282 299 I C -0.914 175.282 176.117 0.131 0.000 1.019 299 I CA -0.903 60.553 61.300 0.259 0.000 1.130 299 I CB 1.245 39.396 38.000 0.251 0.000 1.262 299 I HN 0.249 nan 8.210 nan 0.000 0.454 300 V N 7.442 127.401 119.914 0.076 0.000 2.455 300 V HA 0.370 4.490 4.120 -0.001 0.000 0.273 300 V C 0.238 176.335 176.094 0.005 0.000 1.045 300 V CA -0.102 62.176 62.300 -0.036 0.000 0.976 300 V CB 0.968 32.708 31.823 -0.140 0.000 0.993 300 V HN 0.500 nan 8.190 nan 0.000 0.475 301 L N 2.948 124.164 121.223 -0.011 0.000 2.301 301 L HA 0.499 4.838 4.340 -0.001 0.000 0.264 301 L C 1.332 178.201 176.870 -0.002 0.000 1.016 301 L CA -0.615 54.233 54.840 0.013 0.000 0.821 301 L CB 1.904 43.977 42.059 0.022 0.000 1.346 301 L HN 0.497 nan 8.230 nan 0.000 0.429 302 E N 0.621 120.828 120.200 0.013 0.000 2.070 302 E HA -0.166 4.184 4.350 -0.001 0.000 0.197 302 E C -0.016 176.576 176.600 -0.014 0.000 1.004 302 E CA 1.175 57.580 56.400 0.007 0.000 0.805 302 E CB 0.087 29.797 29.700 0.016 0.000 0.744 302 E HN 0.447 nan 8.360 nan 0.000 0.451 303 L N 0.479 121.690 121.223 -0.020 0.000 2.827 303 L HA -0.166 4.173 4.340 -0.001 0.000 0.637 303 L C -1.001 175.853 176.870 -0.027 0.000 1.007 303 L CA 0.113 54.932 54.840 -0.035 0.000 1.336 303 L CB -0.207 41.812 42.059 -0.066 0.000 1.826 303 L HN 0.001 nan 8.230 nan 0.000 0.871 304 M N 3.358 122.945 119.600 -0.021 0.000 2.238 304 M HA 0.199 4.679 4.480 -0.001 0.000 0.347 304 M C 1.407 177.698 176.300 -0.015 0.000 1.173 304 M CA 0.363 55.653 55.300 -0.017 0.000 1.147 304 M CB 1.087 33.674 32.600 -0.022 0.000 1.547 304 M HN 0.609 nan 8.290 nan 0.000 0.455 305 E N 1.570 121.765 120.200 -0.009 0.000 2.230 305 E HA 0.074 4.423 4.350 -0.001 0.000 0.192 305 E C 1.630 178.232 176.600 0.003 0.000 0.987 305 E CA 1.102 57.501 56.400 -0.002 0.000 0.841 305 E CB -0.048 29.655 29.700 0.006 0.000 0.783 305 E HN 0.931 nan 8.360 nan 0.000 0.481 306 G N -0.611 108.188 108.800 -0.002 0.000 2.920 306 G HA2 0.307 4.266 3.960 -0.001 0.000 0.208 306 G HA3 0.307 4.266 3.960 -0.001 0.000 0.208 306 G C 0.832 175.733 174.900 0.001 0.000 1.159 306 G CA 0.313 45.413 45.100 0.001 0.000 0.784 306 G HN 0.558 nan 8.290 nan 0.000 0.535 307 G N 0.138 108.939 108.800 0.001 0.000 2.601 307 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.252 307 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.252 307 G C -0.243 174.662 174.900 0.009 0.000 1.294 307 G CA -0.179 44.928 45.100 0.012 0.000 0.912 307 G HN 0.504 nan 8.290 nan 0.000 0.574 308 E N 0.077 120.302 120.200 0.042 0.000 2.301 308 E HA 0.349 4.698 4.350 -0.001 0.000 0.275 308 E C 1.408 178.046 176.600 0.063 0.000 1.030 308 E CA -0.668 55.768 56.400 0.059 0.000 0.852 308 E CB 1.411 31.187 29.700 0.125 0.000 1.060 308 E HN 0.431 nan 8.360 nan 0.000 0.401 309 L N 4.090 125.333 121.223 0.033 0.000 2.265 309 L HA -0.156 4.184 4.340 -0.001 0.000 0.215 309 L C 1.616 178.551 176.870 0.108 0.000 1.117 309 L CA 1.520 56.382 54.840 0.038 0.000 0.782 309 L CB -0.473 41.587 42.059 0.001 0.000 0.914 309 L HN 0.697 nan 8.230 nan 0.000 0.441 310 F N 1.653 121.602 119.950 -0.002 0.000 2.095 310 F HA -0.253 4.274 4.527 -0.001 0.000 0.298 310 F C 2.179 177.995 175.800 0.028 0.000 1.104 310 F CA 2.050 60.061 58.000 0.018 0.000 1.232 310 F CB -0.360 38.645 39.000 0.009 0.000 0.987 310 F HN 0.212 nan 8.300 nan 0.000 0.475 311 D N 0.154 120.524 120.400 -0.049 0.000 2.263 311 D HA -0.178 4.461 4.640 -0.001 0.000 0.208 311 D C 1.944 178.162 176.300 -0.136 0.000 0.971 311 D CA 1.017 54.929 54.000 -0.147 0.000 0.867 311 D CB -0.244 40.565 40.800 0.015 0.000 0.929 311 D HN 0.283 nan 8.370 nan 0.000 0.492 312 K N 0.456 120.815 120.400 -0.068 0.000 2.296 312 K HA -0.042 4.278 4.320 -0.001 0.000 0.200 312 K C 1.722 178.291 176.600 -0.051 0.000 1.048 312 K CA 0.320 56.595 56.287 -0.019 0.000 0.966 312 K CB 0.394 32.934 32.500 0.066 0.000 0.754 312 K HN 0.108 nan 8.250 nan 0.000 0.466 313 V N -2.692 117.156 119.914 -0.109 0.000 3.528 313 V HA 0.274 4.393 4.120 -0.001 0.000 0.294 313 V C 0.733 176.718 176.094 -0.181 0.000 1.404 313 V CA -0.644 61.593 62.300 -0.105 0.000 1.065 313 V CB 0.228 32.028 31.823 -0.039 0.000 0.904 313 V HN -0.115 nan 8.190 nan 0.000 0.435 314 V N 2.777 122.490 119.914 -0.334 0.000 2.843 314 V HA 0.535 4.655 4.120 -0.001 0.000 0.305 314 V C 1.440 177.431 176.094 -0.172 0.000 1.065 314 V CA 1.645 63.722 62.300 -0.371 0.000 1.116 314 V CB 0.560 32.031 31.823 -0.587 0.000 0.968 314 V HN 1.233 nan 8.190 nan 0.000 0.487 315 G N 5.148 113.882 108.800 -0.109 0.000 2.171 315 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.238 315 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.238 315 G C 0.324 175.201 174.900 -0.038 0.000 1.039 315 G CA 0.324 45.391 45.100 -0.056 0.000 0.759 315 G HN 1.259 nan 8.290 nan 0.000 0.501 316 N N -1.445 117.240 118.700 -0.025 0.000 2.713 316 N HA -0.177 4.562 4.740 -0.001 0.000 0.251 316 N C 0.778 176.276 175.510 -0.021 0.000 1.117 316 N CA 2.129 55.178 53.050 -0.002 0.000 0.770 316 N CB -0.806 37.684 38.487 0.006 0.000 1.137 316 N HN 1.212 nan 8.380 nan 0.000 0.566 317 K N 0.580 120.955 120.400 -0.041 0.000 2.118 317 K HA 0.444 4.764 4.320 -0.001 0.000 0.267 317 K C 0.582 177.146 176.600 -0.060 0.000 0.991 317 K CA -0.803 55.454 56.287 -0.050 0.000 0.916 317 K CB 1.788 34.258 32.500 -0.050 0.000 1.041 317 K HN 0.127 nan 8.250 nan 0.000 0.455 318 R N 2.981 123.436 120.500 -0.076 0.000 2.758 318 R HA 0.420 4.759 4.340 -0.001 0.000 0.265 318 R C -0.809 175.441 176.300 -0.083 0.000 1.016 318 R CA -0.836 55.205 56.100 -0.098 0.000 1.040 318 R CB 0.572 30.779 30.300 -0.155 0.000 1.152 318 R HN 0.618 nan 8.270 nan 0.000 0.503 319 L N 1.265 122.438 121.223 -0.082 0.000 2.379 319 L HA 0.366 4.705 4.340 -0.001 0.000 0.269 319 L C 0.855 177.669 176.870 -0.093 0.000 1.084 319 L CA -0.754 54.044 54.840 -0.071 0.000 0.802 319 L CB 0.979 43.007 42.059 -0.051 0.000 1.175 319 L HN 0.581 nan 8.230 nan 0.000 0.448 320 K N 1.622 121.969 120.400 -0.088 0.000 2.530 320 K HA -0.131 4.188 4.320 -0.001 0.000 0.280 320 K C 1.025 177.579 176.600 -0.078 0.000 1.004 320 K CA 0.417 56.654 56.287 -0.083 0.000 1.071 320 K CB 0.491 32.940 32.500 -0.084 0.000 0.876 320 K HN 0.613 nan 8.250 nan 0.000 0.487 321 E N 3.046 123.219 120.200 -0.045 0.000 2.118 321 E HA -0.254 4.095 4.350 -0.001 0.000 0.195 321 E C 1.589 178.218 176.600 0.048 0.000 0.992 321 E CA 1.392 57.809 56.400 0.028 0.000 0.804 321 E CB 0.056 29.792 29.700 0.060 0.000 0.741 321 E HN 0.752 nan 8.360 nan 0.000 0.458 322 A N 0.267 123.071 122.820 -0.026 0.000 1.908 322 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 322 A C 2.368 179.867 177.584 -0.141 0.000 1.181 322 A CA 2.130 54.118 52.037 -0.082 0.000 0.627 322 A CB -0.951 18.002 19.000 -0.079 0.000 0.818 322 A HN 0.333 nan 8.150 nan 0.000 0.445 323 T N -0.698 113.744 114.554 -0.186 0.000 2.746 323 T HA -0.186 4.164 4.350 -0.001 0.000 0.267 323 T C 1.921 176.349 174.700 -0.454 0.000 1.039 323 T CA 1.466 63.334 62.100 -0.388 0.000 1.142 323 T CB -0.787 67.827 68.868 -0.424 0.000 0.866 323 T HN 0.572 nan 8.240 nan 0.000 0.444 324 C N 1.365 120.555 119.300 -0.184 0.000 2.393 324 C HA -0.092 4.367 4.460 -0.001 0.000 0.276 324 C C 2.775 177.881 174.990 0.193 0.000 1.215 324 C CA 0.697 59.738 59.018 0.039 0.000 1.743 324 C CB -0.824 26.997 27.740 0.135 0.000 2.044 324 C HN 0.574 nan 8.230 nan 0.000 0.464 325 K N 0.252 120.708 120.400 0.093 0.000 2.044 325 K HA -0.181 4.139 4.320 -0.001 0.000 0.210 325 K C 2.107 178.661 176.600 -0.078 0.000 1.049 325 K CA 1.284 57.416 56.287 -0.259 0.000 0.927 325 K CB -0.436 31.634 32.500 -0.717 0.000 0.713 325 K HN 0.409 nan 8.250 nan 0.000 0.443 326 L N 0.700 121.870 121.223 -0.089 0.000 2.012 326 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 326 L C 2.001 179.013 176.870 0.236 0.000 1.073 326 L CA 1.907 56.755 54.840 0.014 0.000 0.748 326 L CB -0.767 41.275 42.059 -0.029 0.000 0.891 326 L HN 0.411 nan 8.230 nan 0.000 0.431 327 Y N -1.980 118.390 120.300 0.117 0.000 2.200 327 Y HA -0.312 4.238 4.550 -0.001 0.000 0.290 327 Y C 2.521 178.505 175.900 0.139 0.000 1.137 327 Y CA 0.761 58.934 58.100 0.120 0.000 1.163 327 Y CB -0.295 38.239 38.460 0.124 0.000 0.988 327 Y HN 0.126 nan 8.280 nan 0.000 0.518 328 F N -0.137 119.960 119.950 0.245 0.000 2.234 328 F HA -0.247 4.279 4.527 -0.001 0.000 0.299 328 F C 2.381 178.262 175.800 0.135 0.000 1.087 328 F CA 0.868 58.988 58.000 0.199 0.000 1.340 328 F CB -0.704 38.484 39.000 0.312 0.000 1.031 328 F HN 0.046 nan 8.300 nan 0.000 0.500 329 Y N 1.217 121.531 120.300 0.023 0.000 2.070 329 Y HA -0.320 4.229 4.550 -0.001 0.000 0.280 329 Y C 2.514 178.243 175.900 -0.284 0.000 1.148 329 Y CA 2.373 60.384 58.100 -0.149 0.000 1.125 329 Y CB -0.846 37.497 38.460 -0.195 0.000 0.975 329 Y HN 0.151 nan 8.280 nan 0.000 0.492 330 Q N -0.355 119.335 119.800 -0.183 0.000 2.045 330 Q HA -0.294 4.045 4.340 -0.001 0.000 0.206 330 Q C 2.415 178.240 176.000 -0.292 0.000 0.991 330 Q CA 2.329 57.959 55.803 -0.287 0.000 0.851 330 Q CB -0.367 28.352 28.738 -0.032 0.000 0.911 330 Q HN 0.575 nan 8.270 nan 0.000 0.418 331 M N 0.297 119.744 119.600 -0.254 0.000 2.082 331 M HA -0.244 4.235 4.480 -0.001 0.000 0.258 331 M C 2.220 178.265 176.300 -0.426 0.000 1.069 331 M CA 1.566 56.673 55.300 -0.322 0.000 1.102 331 M CB -0.341 32.054 32.600 -0.341 0.000 1.336 331 M HN 0.228 nan 8.290 nan 0.000 0.404 332 L N -0.161 120.727 121.223 -0.558 0.000 2.012 332 L HA -0.270 4.070 4.340 -0.001 0.000 0.210 332 L C 2.381 179.028 176.870 -0.373 0.000 1.073 332 L CA 1.292 55.852 54.840 -0.467 0.000 0.748 332 L CB -0.630 41.174 42.059 -0.424 0.000 0.891 332 L HN 0.370 nan 8.230 nan 0.000 0.431 333 L N -0.669 120.285 121.223 -0.448 0.000 1.990 333 L HA -0.278 4.062 4.340 -0.001 0.000 0.213 333 L C 2.905 179.569 176.870 -0.343 0.000 1.072 333 L CA 1.542 56.170 54.840 -0.353 0.000 0.755 333 L CB -0.972 40.867 42.059 -0.366 0.000 0.889 333 L HN 0.305 nan 8.230 nan 0.000 0.432 334 A N -0.081 122.484 122.820 -0.425 0.000 1.873 334 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 334 A C 2.322 179.762 177.584 -0.241 0.000 1.193 334 A CA 2.237 54.007 52.037 -0.445 0.000 0.629 334 A CB -1.029 17.793 19.000 -0.296 0.000 0.826 334 A HN 0.219 nan 8.150 nan 0.000 0.447 335 V N -0.014 119.744 119.914 -0.260 0.000 2.287 335 V HA -0.353 3.766 4.120 -0.001 0.000 0.248 335 V C 2.758 178.567 176.094 -0.475 0.000 1.053 335 V CA 2.488 64.589 62.300 -0.332 0.000 1.027 335 V CB -0.935 30.676 31.823 -0.353 0.000 0.646 335 V HN 0.790 nan 8.190 nan 0.000 0.447 336 Q N -0.823 118.790 119.800 -0.311 0.000 2.061 336 Q HA -0.292 4.048 4.340 -0.001 0.000 0.204 336 Q C 2.229 178.199 176.000 -0.050 0.000 0.984 336 Q CA 2.523 58.227 55.803 -0.165 0.000 0.846 336 Q CB -0.414 28.277 28.738 -0.079 0.000 0.902 336 Q HN 0.763 nan 8.270 nan 0.000 0.421 337 Y N 0.611 120.816 120.300 -0.159 0.000 2.128 337 Y HA -0.268 4.281 4.550 -0.001 0.000 0.284 337 Y C 1.788 177.657 175.900 -0.053 0.000 1.154 337 Y CA 1.890 59.941 58.100 -0.080 0.000 1.149 337 Y CB -0.299 38.085 38.460 -0.128 0.000 0.976 337 Y HN 0.137 nan 8.280 nan 0.000 0.505 338 L N -0.545 120.695 121.223 0.028 0.000 2.013 338 L HA -0.345 3.994 4.340 -0.001 0.000 0.212 338 L C 2.501 179.383 176.870 0.020 0.000 1.073 338 L CA 2.048 56.889 54.840 0.001 0.000 0.753 338 L CB -0.851 41.275 42.059 0.112 0.000 0.890 338 L HN 0.432 nan 8.230 nan 0.000 0.432 339 H N -0.286 118.764 119.070 -0.033 0.000 2.290 339 H HA -0.188 4.367 4.556 -0.001 0.000 0.298 339 H C 2.036 177.314 175.328 -0.083 0.000 1.087 339 H CA 1.379 57.407 56.048 -0.034 0.000 1.291 339 H CB 0.057 29.817 29.762 -0.003 0.000 1.369 339 H HN 0.485 nan 8.280 nan 0.000 0.492 340 E N 0.690 120.903 120.200 0.021 0.000 2.516 340 E HA -0.079 4.270 4.350 -0.001 0.000 0.199 340 E C 0.456 176.958 176.600 -0.163 0.000 1.069 340 E CA 0.425 56.786 56.400 -0.064 0.000 0.876 340 E CB -0.001 29.666 29.700 -0.054 0.000 0.843 340 E HN 0.449 nan 8.360 nan 0.000 0.530 341 N N 0.773 119.334 118.700 -0.232 0.000 2.321 341 N HA 0.083 4.822 4.740 -0.001 0.000 0.242 341 N C 0.437 175.855 175.510 -0.153 0.000 1.141 341 N CA 0.555 53.453 53.050 -0.253 0.000 0.864 341 N CB 1.196 39.425 38.487 -0.430 0.000 1.100 341 N HN 0.386 nan 8.380 nan 0.000 0.510 342 G N 1.238 109.981 108.800 -0.095 0.000 2.203 342 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.263 342 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.263 342 G C 0.025 174.888 174.900 -0.062 0.000 1.012 342 G CA 0.156 45.211 45.100 -0.074 0.000 0.749 342 G HN 0.392 nan 8.290 nan 0.000 0.512 343 I N 0.430 120.985 120.570 -0.026 0.000 2.389 343 I HA 0.469 4.639 4.170 -0.001 0.000 0.288 343 I C 0.282 176.494 176.117 0.158 0.000 0.999 343 I CA -0.975 60.331 61.300 0.010 0.000 1.129 343 I CB 1.563 39.526 38.000 -0.062 0.000 1.288 343 I HN -0.046 nan 8.210 nan 0.000 0.444 344 I N 5.637 126.289 120.570 0.136 0.000 2.321 344 I HA 0.151 4.320 4.170 -0.001 0.000 0.291 344 I C 1.385 177.668 176.117 0.277 0.000 0.998 344 I CA -0.388 61.052 61.300 0.233 0.000 1.227 344 I CB 1.128 39.201 38.000 0.122 0.000 1.368 344 I HN 0.672 nan 8.210 nan 0.000 0.466 345 H N 6.918 126.150 119.070 0.269 0.000 2.353 345 H HA -0.114 4.441 4.556 -0.001 0.000 0.300 345 H C 1.831 177.277 175.328 0.197 0.000 1.090 345 H CA 1.876 58.064 56.048 0.235 0.000 1.327 345 H CB 0.396 30.247 29.762 0.148 0.000 1.383 345 H HN 0.674 nan 8.280 nan 0.000 0.508 346 R N 0.531 121.271 120.500 0.401 0.000 3.902 346 R HA -0.215 4.124 4.340 -0.001 0.000 0.445 346 R C -0.855 175.630 176.300 0.309 0.000 0.709 346 R CA 1.800 58.104 56.100 0.340 0.000 1.607 346 R CB -1.793 28.721 30.300 0.358 0.000 2.233 346 R HN 0.522 nan 8.270 nan 0.000 0.430 347 D N 0.587 121.213 120.400 0.378 0.000 2.364 347 D HA 0.311 4.951 4.640 -0.001 0.000 0.251 347 D C -1.618 174.722 176.300 0.067 0.000 1.282 347 D CA -0.453 53.655 54.000 0.179 0.000 0.927 347 D CB 0.450 41.234 40.800 -0.027 0.000 1.267 347 D HN 0.060 nan 8.370 nan 0.000 0.531 348 L N 3.844 124.990 121.223 -0.129 0.000 2.305 348 L HA 0.593 4.933 4.340 -0.001 0.000 0.284 348 L C -0.500 176.096 176.870 -0.457 0.000 1.013 348 L CA -0.180 54.406 54.840 -0.424 0.000 0.819 348 L CB 0.836 42.673 42.059 -0.371 0.000 1.227 348 L HN 0.435 nan 8.230 nan 0.000 0.417 349 K N 3.399 123.505 120.400 -0.489 0.000 2.556 349 K HA 0.587 4.907 4.320 -0.001 0.000 0.274 349 K C -2.702 173.702 176.600 -0.326 0.000 0.966 349 K CA -1.687 54.209 56.287 -0.652 0.000 0.865 349 K CB 1.177 33.133 32.500 -0.906 0.000 1.444 349 K HN -0.007 nan 8.250 nan 0.000 0.433 350 P HA -0.307 nan 4.420 nan 0.000 0.219 350 P C 0.745 178.067 177.300 0.038 0.000 1.153 350 P CA 1.808 64.927 63.100 0.031 0.000 0.865 350 P CB 0.073 31.917 31.700 0.242 0.000 0.788 351 E N -1.258 118.913 120.200 -0.048 0.000 2.435 351 E HA -0.059 4.290 4.350 -0.001 0.000 0.195 351 E C 1.082 177.620 176.600 -0.103 0.000 1.029 351 E CA 0.713 57.069 56.400 -0.073 0.000 0.865 351 E CB -1.136 28.422 29.700 -0.236 0.000 0.833 351 E HN 0.426 nan 8.360 nan 0.000 0.510 352 N N 0.524 119.137 118.700 -0.145 0.000 2.424 352 N HA 0.033 4.772 4.740 -0.001 0.000 0.178 352 N C -0.298 175.128 175.510 -0.140 0.000 1.060 352 N CA -0.021 52.938 53.050 -0.151 0.000 0.901 352 N CB 0.763 39.127 38.487 -0.205 0.000 0.979 352 N HN -0.091 nan 8.380 nan 0.000 0.451 353 V N 2.675 122.516 119.914 -0.122 0.000 2.364 353 V HA 0.268 4.387 4.120 -0.001 0.000 0.272 353 V C -0.093 175.947 176.094 -0.090 0.000 1.036 353 V CA -0.309 61.925 62.300 -0.111 0.000 0.880 353 V CB 1.014 32.777 31.823 -0.101 0.000 0.991 353 V HN 0.136 nan 8.190 nan 0.000 0.460 354 L N 5.893 127.061 121.223 -0.092 0.000 2.331 354 L HA 0.639 4.978 4.340 -0.001 0.000 0.275 354 L C -0.520 176.282 176.870 -0.113 0.000 1.022 354 L CA -0.691 54.102 54.840 -0.078 0.000 0.812 354 L CB 1.781 43.809 42.059 -0.052 0.000 1.257 354 L HN 0.412 nan 8.230 nan 0.000 0.435 355 L N 0.738 121.897 121.223 -0.107 0.000 2.317 355 L HA 0.347 4.686 4.340 -0.001 0.000 0.281 355 L C 1.157 177.991 176.870 -0.060 0.000 1.024 355 L CA -0.451 54.309 54.840 -0.133 0.000 0.810 355 L CB 1.816 43.789 42.059 -0.144 0.000 1.240 355 L HN 0.765 nan 8.230 nan 0.000 0.427 356 S N 0.386 116.061 115.700 -0.042 0.000 2.423 356 S HA -0.039 4.430 4.470 -0.001 0.000 0.231 356 S C 0.792 175.393 174.600 0.001 0.000 1.014 356 S CA 0.579 58.773 58.200 -0.011 0.000 0.965 356 S CB -0.150 63.052 63.200 0.004 0.000 0.785 356 S HN 0.796 nan 8.310 nan 0.000 0.495 357 S N -0.933 114.772 115.700 0.008 0.000 2.705 357 S HA 0.538 5.008 4.470 -0.001 0.000 0.280 357 S C 0.080 174.696 174.600 0.027 0.000 1.174 357 S CA -0.732 57.480 58.200 0.019 0.000 0.823 357 S CB 1.123 64.339 63.200 0.026 0.000 1.162 357 S HN -0.061 nan 8.310 nan 0.000 0.487 358 Q N 0.757 120.575 119.800 0.030 0.000 2.167 358 Q HA 0.190 4.530 4.340 -0.001 0.000 0.202 358 Q C 0.023 176.053 176.000 0.049 0.000 0.970 358 Q CA 1.355 57.179 55.803 0.035 0.000 0.855 358 Q CB -0.421 28.334 28.738 0.029 0.000 0.911 358 Q HN 0.755 nan 8.270 nan 0.000 0.438 359 E N 0.172 120.403 120.200 0.051 0.000 2.413 359 E HA -0.090 4.259 4.350 -0.001 0.000 0.263 359 E C 0.446 177.105 176.600 0.100 0.000 1.015 359 E CA -0.042 56.394 56.400 0.061 0.000 0.916 359 E CB 0.544 30.276 29.700 0.052 0.000 0.947 359 E HN 0.242 nan 8.360 nan 0.000 0.440 360 E N 1.751 122.006 120.200 0.093 0.000 2.106 360 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 360 E C -0.248 176.450 176.600 0.164 0.000 0.984 360 E CA 0.729 57.204 56.400 0.125 0.000 0.806 360 E CB 0.312 30.037 29.700 0.042 0.000 0.750 360 E HN 0.391 nan 8.360 nan 0.000 0.458 361 D N 0.684 121.150 120.400 0.109 0.000 2.393 361 D HA 0.115 4.754 4.640 -0.001 0.000 0.232 361 D C -0.416 175.978 176.300 0.155 0.000 1.192 361 D CA 0.100 54.176 54.000 0.127 0.000 0.882 361 D CB 0.479 41.318 40.800 0.065 0.000 1.038 361 D HN 0.181 nan 8.370 nan 0.000 0.499 362 C N 0.949 120.391 119.300 0.237 0.000 3.318 362 C HA 0.592 5.051 4.460 -0.001 0.000 0.322 362 C C -0.577 174.513 174.990 0.167 0.000 1.398 362 C CA -1.145 57.968 59.018 0.157 0.000 1.339 362 C CB 0.325 28.126 27.740 0.102 0.000 1.668 362 C HN 0.441 nan 8.230 nan 0.000 0.462 363 L N 1.649 122.934 121.223 0.104 0.000 2.397 363 L HA 0.437 4.777 4.340 -0.001 0.000 0.271 363 L C -0.257 176.624 176.870 0.020 0.000 1.148 363 L CA -0.183 54.726 54.840 0.115 0.000 0.825 363 L CB 0.749 42.862 42.059 0.090 0.000 1.117 363 L HN 0.542 nan 8.230 nan 0.000 0.456 364 I N 3.286 123.869 120.570 0.021 0.000 2.412 364 I HA 0.343 4.512 4.170 -0.001 0.000 0.296 364 I C -0.166 175.935 176.117 -0.027 0.000 0.987 364 I CA -0.314 60.933 61.300 -0.088 0.000 1.180 364 I CB 1.433 39.353 38.000 -0.134 0.000 1.340 364 I HN 0.443 nan 8.210 nan 0.000 0.455 365 K N 6.624 126.993 120.400 -0.052 0.000 2.427 365 K HA 0.622 4.941 4.320 -0.001 0.000 0.252 365 K C -1.179 175.394 176.600 -0.045 0.000 0.931 365 K CA -0.699 55.576 56.287 -0.020 0.000 0.793 365 K CB 2.548 35.050 32.500 0.003 0.000 1.211 365 K HN 0.404 nan 8.250 nan 0.000 0.426 366 I N 2.092 122.645 120.570 -0.028 0.000 2.428 366 I HA 0.302 4.471 4.170 -0.001 0.000 0.296 366 I C 0.133 176.205 176.117 -0.076 0.000 0.985 366 I CA -0.258 61.004 61.300 -0.063 0.000 1.260 366 I CB 1.844 39.812 38.000 -0.052 0.000 1.389 366 I HN 0.670 nan 8.210 nan 0.000 0.484 367 T N 1.366 115.821 114.554 -0.166 0.000 2.742 367 T HA 0.377 4.726 4.350 -0.001 0.000 0.282 367 T C -1.281 173.144 174.700 -0.458 0.000 1.025 367 T CA -0.730 61.203 62.100 -0.278 0.000 1.020 367 T CB 1.244 70.035 68.868 -0.128 0.000 1.317 367 T HN 0.549 nan 8.240 nan 0.000 0.538 368 D N 0.122 120.250 120.400 -0.454 0.000 4.353 368 D HA -0.125 4.514 4.640 -0.001 0.000 0.242 368 D C -0.844 175.038 176.300 -0.697 0.000 1.063 368 D CA 0.503 54.282 54.000 -0.367 0.000 1.224 368 D CB -1.173 39.528 40.800 -0.164 0.000 0.831 368 D HN 0.577 nan 8.370 nan 0.000 0.405 369 F N -0.336 119.518 119.950 -0.161 0.000 2.750 369 F HA 0.334 4.860 4.527 -0.001 0.000 0.297 369 F C 2.140 177.875 175.800 -0.108 0.000 1.138 369 F CA -0.129 57.732 58.000 -0.231 0.000 1.346 369 F CB 0.840 39.738 39.000 -0.169 0.000 0.965 369 F HN 0.376 nan 8.300 nan 0.000 0.514 370 G N -1.128 107.703 108.800 0.052 0.000 2.534 370 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.217 370 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.217 370 G C 1.323 176.297 174.900 0.123 0.000 1.128 370 G CA 0.512 45.667 45.100 0.091 0.000 0.784 370 G HN 0.446 nan 8.290 nan 0.000 0.542 371 H N -0.343 118.720 119.070 -0.013 0.000 2.885 371 H HA 0.137 4.692 4.556 -0.001 0.000 0.260 371 H C 1.337 176.699 175.328 0.057 0.000 0.985 371 H CA 0.353 56.421 56.048 0.034 0.000 1.210 371 H CB 0.739 30.535 29.762 0.057 0.000 1.466 371 H HN 0.425 nan 8.280 nan 0.000 0.493 372 S N 1.835 117.607 115.700 0.119 0.000 2.589 372 S HA 0.098 4.567 4.470 -0.001 0.000 0.265 372 S C 0.244 174.864 174.600 0.034 0.000 1.342 372 S CA -0.693 57.565 58.200 0.098 0.000 1.005 372 S CB 1.270 64.528 63.200 0.097 0.000 0.909 372 S HN 0.362 nan 8.310 nan 0.000 0.555 373 K N 0.803 121.197 120.400 -0.009 0.000 2.339 373 K HA 0.593 4.912 4.320 -0.001 0.000 0.264 373 K C -1.309 175.230 176.600 -0.102 0.000 0.986 373 K CA -0.431 55.779 56.287 -0.128 0.000 0.866 373 K CB 0.530 32.822 32.500 -0.347 0.000 1.103 373 K HN 0.626 nan 8.250 nan 0.000 0.441 374 I N 6.674 127.180 120.570 -0.107 0.000 2.312 374 I HA 0.202 4.371 4.170 -0.001 0.000 0.290 374 I C 0.403 176.454 176.117 -0.111 0.000 1.008 374 I CA -0.677 60.558 61.300 -0.108 0.000 1.226 374 I CB 0.421 38.350 38.000 -0.119 0.000 1.371 374 I HN 0.761 nan 8.210 nan 0.000 0.468 375 L N 4.298 125.458 121.223 -0.104 0.000 5.531 375 L HA -0.369 3.971 4.340 -0.001 0.000 0.053 375 L C 1.936 178.744 176.870 -0.103 0.000 2.831 375 L CA 1.313 56.095 54.840 -0.095 0.000 1.552 375 L CB -1.720 40.286 42.059 -0.089 0.000 2.889 375 L HN 0.761 nan 8.230 nan 0.000 0.964 376 G N -0.348 108.394 108.800 -0.097 0.000 2.404 376 G HA2 0.001 3.960 3.960 -0.001 0.000 0.215 376 G HA3 0.001 3.960 3.960 -0.001 0.000 0.215 376 G C 0.453 175.271 174.900 -0.137 0.000 1.174 376 G CA 1.217 46.255 45.100 -0.104 0.000 0.780 376 G HN 0.632 nan 8.290 nan 0.000 0.537 377 E N -0.277 119.847 120.200 -0.128 0.000 2.239 377 E HA 0.481 4.831 4.350 -0.001 0.000 0.261 377 E C -0.626 175.880 176.600 -0.157 0.000 1.016 377 E CA -0.634 55.684 56.400 -0.136 0.000 0.882 377 E CB 1.014 30.655 29.700 -0.098 0.000 1.190 377 E HN -0.010 nan 8.360 nan 0.000 0.415 378 T N 1.085 115.549 114.554 -0.150 0.000 2.884 378 T HA 0.134 4.484 4.350 -0.001 0.000 0.298 378 T C 0.239 174.885 174.700 -0.090 0.000 0.998 378 T CA -0.701 61.324 62.100 -0.126 0.000 1.124 378 T CB 0.692 69.504 68.868 -0.093 0.000 0.931 378 T HN 0.549 nan 8.240 nan 0.000 0.531 379 S N 3.075 118.731 115.700 -0.073 0.000 2.563 379 S HA 0.031 4.500 4.470 -0.001 0.000 0.294 379 S C 1.037 175.595 174.600 -0.070 0.000 1.279 379 S CA -0.614 57.547 58.200 -0.065 0.000 1.069 379 S CB -0.183 62.997 63.200 -0.033 0.000 0.828 379 S HN 0.619 nan 8.310 nan 0.000 0.497 380 L N 2.925 124.100 121.223 -0.079 0.000 2.675 380 L HA 0.026 4.365 4.340 -0.001 0.000 0.238 380 L C 2.100 178.920 176.870 -0.083 0.000 1.155 380 L CA 0.349 55.142 54.840 -0.079 0.000 0.881 380 L CB -0.737 41.272 42.059 -0.084 0.000 1.008 380 L HN 0.760 nan 8.230 nan 0.000 0.443 381 M N -1.091 118.463 119.600 -0.077 0.000 2.349 381 M HA -0.025 4.455 4.480 -0.001 0.000 0.266 381 M C 1.481 177.751 176.300 -0.049 0.000 1.076 381 M CA 0.920 56.181 55.300 -0.065 0.000 1.126 381 M CB -0.078 32.497 32.600 -0.041 0.000 1.392 381 M HN 0.220 nan 8.290 nan 0.000 0.440 389 T N 0.310 114.605 114.554 -0.431 0.000 3.007 389 T HA -0.030 4.320 4.350 -0.001 0.000 0.270 389 T C 0.987 175.559 174.700 -0.214 0.000 1.107 389 T CA 0.862 62.758 62.100 -0.339 0.000 1.118 389 T CB -0.594 68.085 68.868 -0.315 0.000 0.889 389 T HN 0.314 nan 8.240 nan 0.000 0.506 390 Y N 1.064 121.456 120.300 0.153 0.000 2.487 390 Y HA 0.248 4.797 4.550 -0.001 0.000 0.339 390 Y C 0.542 176.618 175.900 0.293 0.000 1.191 390 Y CA -0.655 57.572 58.100 0.211 0.000 1.279 390 Y CB -0.678 37.855 38.460 0.121 0.000 1.122 390 Y HN 0.064 nan 8.280 nan 0.000 0.500 391 L N 1.483 122.876 121.223 0.284 0.000 2.313 391 L HA 0.402 4.741 4.340 -0.001 0.000 0.282 391 L C 0.701 177.538 176.870 -0.054 0.000 1.092 391 L CA -0.634 54.277 54.840 0.119 0.000 0.831 391 L CB 0.302 42.358 42.059 -0.004 0.000 1.159 391 L HN 0.257 nan 8.230 nan 0.000 0.442 392 A N 6.986 129.623 122.820 -0.304 0.000 2.445 392 A HA 0.388 4.708 4.320 -0.001 0.000 0.242 392 A C -1.410 175.707 177.584 -0.779 0.000 1.075 392 A CA -0.885 50.564 52.037 -0.980 0.000 0.777 392 A CB -0.059 18.610 19.000 -0.552 0.000 1.013 392 A HN 0.645 nan 8.150 nan 0.000 0.493 393 P HA -0.210 nan 4.420 nan 0.000 0.215 393 P C 1.352 178.433 177.300 -0.364 0.000 1.153 393 P CA 1.703 64.441 63.100 -0.603 0.000 0.853 393 P CB 0.104 31.446 31.700 -0.596 0.000 0.788 394 E N -0.114 119.888 120.200 -0.330 0.000 2.150 394 E HA -0.086 4.264 4.350 -0.001 0.000 0.193 394 E C 1.420 177.906 176.600 -0.191 0.000 0.985 394 E CA 1.309 57.584 56.400 -0.208 0.000 0.814 394 E CB -1.195 28.410 29.700 -0.159 0.000 0.752 394 E HN 0.114 nan 8.360 nan 0.000 0.466 395 V N 1.454 121.232 119.914 -0.226 0.000 3.636 395 V HA 0.014 4.133 4.120 -0.001 0.000 0.279 395 V C 1.906 177.897 176.094 -0.172 0.000 1.263 395 V CA 0.538 62.720 62.300 -0.196 0.000 1.182 395 V CB -0.647 31.054 31.823 -0.203 0.000 0.955 395 V HN 0.196 nan 8.190 nan 0.000 0.443 396 L N -1.289 119.826 121.223 -0.179 0.000 2.467 396 L HA 0.218 4.557 4.340 -0.001 0.000 0.213 396 L C 1.040 177.841 176.870 -0.116 0.000 1.053 396 L CA 0.274 55.026 54.840 -0.147 0.000 0.847 396 L CB 0.301 42.257 42.059 -0.171 0.000 1.075 396 L HN 0.152 nan 8.230 nan 0.000 0.479 403 G N -1.536 107.284 108.800 0.035 0.000 2.226 403 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.176 403 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.176 403 G C -0.098 174.787 174.900 -0.024 0.000 1.042 403 G CA 0.456 45.545 45.100 -0.019 0.000 0.732 403 G HN 1.033 nan 8.290 nan 0.000 0.494 404 Y N 0.281 120.571 120.300 -0.016 0.000 2.707 404 Y HA 0.306 4.855 4.550 -0.001 0.000 0.249 404 Y C 1.325 177.218 175.900 -0.012 0.000 1.166 404 Y CA -0.435 57.661 58.100 -0.007 0.000 1.184 404 Y CB 0.334 38.789 38.460 -0.008 0.000 1.240 404 Y HN 0.426 nan 8.280 nan 0.000 0.547 405 N N 0.727 119.513 118.700 0.142 0.000 2.317 405 N HA 0.002 4.741 4.740 -0.001 0.000 0.245 405 N C 0.985 176.509 175.510 0.024 0.000 1.294 405 N CA -0.235 52.849 53.050 0.056 0.000 0.924 405 N CB 0.780 39.283 38.487 0.026 0.000 1.186 405 N HN 0.307 nan 8.380 nan 0.000 0.495 406 R N 0.780 121.230 120.500 -0.084 0.000 2.127 406 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 406 R C 1.877 178.164 176.300 -0.022 0.000 1.134 406 R CA 1.387 57.344 56.100 -0.237 0.000 0.975 406 R CB -0.837 29.169 30.300 -0.489 0.000 0.865 406 R HN 0.612 nan 8.270 nan 0.000 0.447 407 A N 1.287 124.133 122.820 0.043 0.000 2.076 407 A HA -0.123 4.196 4.320 -0.001 0.000 0.220 407 A C 2.331 180.028 177.584 0.189 0.000 1.160 407 A CA 1.396 53.509 52.037 0.126 0.000 0.653 407 A CB -0.560 18.501 19.000 0.102 0.000 0.801 407 A HN 0.210 nan 8.150 nan 0.000 0.455 408 V N 0.100 120.110 119.914 0.160 0.000 2.407 408 V HA -0.211 3.908 4.120 -0.001 0.000 0.248 408 V C 1.880 178.148 176.094 0.291 0.000 1.055 408 V CA 2.729 65.148 62.300 0.198 0.000 1.049 408 V CB -0.560 31.340 31.823 0.129 0.000 0.662 408 V HN 0.548 nan 8.190 nan 0.000 0.455 409 D N -0.637 119.931 120.400 0.280 0.000 2.178 409 D HA -0.125 4.514 4.640 -0.001 0.000 0.202 409 D C 2.185 178.644 176.300 0.265 0.000 0.974 409 D CA 1.658 55.835 54.000 0.294 0.000 0.841 409 D CB -0.378 40.674 40.800 0.420 0.000 0.953 409 D HN 0.564 nan 8.370 nan 0.000 0.478 410 C N 0.707 120.183 119.300 0.293 0.000 2.432 410 C HA -0.121 4.338 4.460 -0.001 0.000 0.277 410 C C 2.538 177.693 174.990 0.274 0.000 1.249 410 C CA -0.025 59.154 59.018 0.269 0.000 1.725 410 C CB -1.150 26.757 27.740 0.278 0.000 2.028 410 C HN 0.531 nan 8.230 nan 0.000 0.477 411 W N 1.783 123.170 121.300 0.144 0.000 2.302 411 W HA -0.234 4.426 4.660 -0.001 0.000 0.320 411 W C 2.321 178.932 176.519 0.153 0.000 1.241 411 W CA 2.159 59.583 57.345 0.130 0.000 1.264 411 W CB -0.786 28.734 29.460 0.101 0.000 1.154 411 W HN 0.308 nan 8.180 nan 0.000 0.483 412 S N 1.296 117.147 115.700 0.252 0.000 2.359 412 S HA -0.212 4.257 4.470 -0.001 0.000 0.224 412 S C 1.967 176.610 174.600 0.072 0.000 1.035 412 S CA 1.830 60.125 58.200 0.159 0.000 1.018 412 S CB -0.780 62.533 63.200 0.188 0.000 0.876 412 S HN 0.283 nan 8.310 nan 0.000 0.448 413 L N 0.806 122.093 121.223 0.106 0.000 2.083 413 L HA -0.102 4.237 4.340 -0.001 0.000 0.209 413 L C 2.734 179.761 176.870 0.263 0.000 1.083 413 L CA 1.173 56.129 54.840 0.193 0.000 0.752 413 L CB -1.259 40.893 42.059 0.155 0.000 0.899 413 L HN 0.430 nan 8.230 nan 0.000 0.433 414 G N -0.069 108.779 108.800 0.080 0.000 2.446 414 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 414 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 414 G C 1.577 176.381 174.900 -0.160 0.000 1.168 414 G CA 1.074 46.115 45.100 -0.097 0.000 0.771 414 G HN 0.213 nan 8.290 nan 0.000 0.551 415 V N 1.240 121.017 119.914 -0.228 0.000 2.407 415 V HA -0.153 3.966 4.120 -0.001 0.000 0.248 415 V C 2.793 178.946 176.094 0.098 0.000 1.055 415 V CA 1.559 63.782 62.300 -0.128 0.000 1.049 415 V CB -0.415 31.364 31.823 -0.072 0.000 0.662 415 V HN 0.411 nan 8.190 nan 0.000 0.455 416 I N -0.661 119.999 120.570 0.150 0.000 2.179 416 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 416 I C 2.447 178.642 176.117 0.130 0.000 1.088 416 I CA 1.491 62.899 61.300 0.180 0.000 1.357 416 I CB -0.368 37.729 38.000 0.161 0.000 1.051 416 I HN 0.262 nan 8.210 nan 0.000 0.409 417 L N 0.168 121.417 121.223 0.043 0.000 2.012 417 L HA -0.287 4.053 4.340 -0.001 0.000 0.210 417 L C 2.659 179.430 176.870 -0.164 0.000 1.073 417 L CA 1.902 56.580 54.840 -0.270 0.000 0.748 417 L CB -0.401 41.173 42.059 -0.809 0.000 0.891 417 L HN 0.196 nan 8.230 nan 0.000 0.431 418 F N 0.658 120.474 119.950 -0.224 0.000 2.065 418 F HA -0.334 4.192 4.527 -0.001 0.000 0.298 418 F C 2.312 177.985 175.800 -0.211 0.000 1.112 418 F CA 2.072 59.978 58.000 -0.157 0.000 1.212 418 F CB -0.132 38.726 39.000 -0.237 0.000 0.975 418 F HN -0.014 nan 8.300 nan 0.000 0.476 419 I N -0.824 119.863 120.570 0.195 0.000 2.264 419 I HA -0.374 3.796 4.170 -0.001 0.000 0.248 419 I C 2.551 178.637 176.117 -0.050 0.000 1.111 419 I CA 1.100 62.449 61.300 0.081 0.000 1.382 419 I CB -0.732 37.358 38.000 0.151 0.000 1.060 419 I HN 0.323 nan 8.210 nan 0.000 0.418 420 C N 0.508 119.782 119.300 -0.044 0.000 2.436 420 C HA -0.131 4.328 4.460 -0.001 0.000 0.277 420 C C 2.737 177.616 174.990 -0.185 0.000 1.241 420 C CA 0.709 59.692 59.018 -0.058 0.000 1.721 420 C CB -0.920 26.832 27.740 0.020 0.000 2.043 420 C HN 0.437 nan 8.230 nan 0.000 0.472 421 L N 1.304 122.334 121.223 -0.322 0.000 2.056 421 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 421 L C 2.715 179.172 176.870 -0.689 0.000 1.078 421 L CA 2.079 56.624 54.840 -0.490 0.000 0.749 421 L CB -0.637 41.045 42.059 -0.628 0.000 0.901 421 L HN 0.507 nan 8.230 nan 0.000 0.433 422 S N -1.185 114.004 115.700 -0.853 0.000 2.441 422 S HA 0.140 4.610 4.470 -0.001 0.000 0.224 422 S C 1.657 176.041 174.600 -0.361 0.000 1.043 422 S CA 0.548 58.200 58.200 -0.912 0.000 0.948 422 S CB 0.495 62.893 63.200 -1.336 0.000 0.810 422 S HN 0.486 nan 8.310 nan 0.000 0.504 423 G N 0.557 109.216 108.800 -0.236 0.000 2.157 423 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.239 423 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.239 423 G C -0.116 174.841 174.900 0.095 0.000 0.982 423 G CA 0.409 45.474 45.100 -0.058 0.000 0.650 423 G HN 1.237 nan 8.290 nan 0.000 0.527 424 Y N -1.326 118.985 120.300 0.020 0.000 2.588 424 Y HA 0.833 5.382 4.550 -0.001 0.000 0.343 424 Y C -2.894 173.145 175.900 0.232 0.000 1.065 424 Y CA -2.921 55.243 58.100 0.106 0.000 1.038 424 Y CB 1.236 39.754 38.460 0.097 0.000 1.297 424 Y HN 0.062 nan 8.280 nan 0.000 0.467 425 P HA 0.200 nan 4.420 nan 0.000 0.278 425 P C -2.359 174.824 177.300 -0.195 0.000 1.238 425 P CA -1.823 61.281 63.100 0.006 0.000 0.794 425 P CB 1.434 33.158 31.700 0.041 0.000 0.955 426 P HA 0.033 nan 4.420 nan 0.000 0.233 426 P C -0.433 176.197 177.300 -1.118 0.000 1.167 426 P CA 1.065 63.275 63.100 -1.483 0.000 0.770 426 P CB 0.051 30.378 31.700 -2.287 0.000 0.837 427 F N -0.097 119.799 119.950 -0.091 0.000 2.581 427 F HA 0.497 5.024 4.527 -0.001 0.000 0.311 427 F C 0.001 175.830 175.800 0.048 0.000 1.113 427 F CA -0.593 57.418 58.000 0.017 0.000 0.935 427 F CB 2.078 41.080 39.000 0.003 0.000 1.232 427 F HN -0.247 nan 8.300 nan 0.000 0.445 428 S N 0.293 116.158 115.700 0.275 0.000 2.578 428 S HA 0.362 4.832 4.470 -0.001 0.000 0.285 428 S C -0.347 174.380 174.600 0.211 0.000 1.126 428 S CA -1.019 57.284 58.200 0.172 0.000 0.878 428 S CB 1.681 64.934 63.200 0.088 0.000 1.091 428 S HN 0.513 nan 8.310 nan 0.000 0.450 429 E N 1.424 121.684 120.200 0.099 0.000 2.031 429 E HA -0.021 4.328 4.350 -0.001 0.000 0.193 429 E C 0.964 177.683 176.600 0.199 0.000 0.994 429 E CA 1.852 58.322 56.400 0.117 0.000 0.800 429 E CB -0.412 29.320 29.700 0.052 0.000 0.752 429 E HN 0.755 nan 8.360 nan 0.000 0.447 430 H N -1.053 118.042 119.070 0.041 0.000 2.828 430 H HA -0.245 4.310 4.556 -0.001 0.000 0.088 430 H C 0.781 176.123 175.328 0.024 0.000 0.590 430 H CA 2.201 58.268 56.048 0.031 0.000 1.697 430 H CB -0.722 29.057 29.762 0.029 0.000 1.949 430 H HN 0.127 nan 8.280 nan 0.000 0.926 431 R N -1.279 119.320 120.500 0.166 0.000 3.270 431 R HA 0.279 4.618 4.340 -0.001 0.000 0.252 431 R C 1.413 177.753 176.300 0.066 0.000 1.331 431 R CA 0.185 56.338 56.100 0.088 0.000 1.028 431 R CB 0.357 30.701 30.300 0.073 0.000 1.450 431 R HN 0.141 nan 8.270 nan 0.000 0.471 432 T N 1.793 116.374 114.554 0.045 0.000 2.778 432 T HA -0.210 4.140 4.350 -0.001 0.000 0.269 432 T C 0.529 175.250 174.700 0.035 0.000 1.050 432 T CA 1.362 63.482 62.100 0.033 0.000 1.137 432 T CB -0.379 68.503 68.868 0.023 0.000 0.860 432 T HN 0.516 nan 8.240 nan 0.000 0.468 433 Q N 2.852 122.675 119.800 0.039 0.000 2.477 433 Q HA 0.271 4.610 4.340 -0.001 0.000 0.276 433 Q C -0.417 175.611 176.000 0.048 0.000 1.317 433 Q CA -0.406 55.419 55.803 0.036 0.000 0.963 433 Q CB -1.104 27.651 28.738 0.029 0.000 1.451 433 Q HN 0.158 nan 8.270 nan 0.000 0.492 434 V N 0.623 120.560 119.914 0.039 0.000 3.607 434 V HA -0.258 3.861 4.120 -0.001 0.000 0.511 434 V C 0.445 176.570 176.094 0.053 0.000 0.682 434 V CA 0.937 63.262 62.300 0.042 0.000 2.061 434 V CB -1.222 30.630 31.823 0.048 0.000 2.480 434 V HN 0.962 nan 8.190 nan 0.000 0.511 435 S N 3.793 119.514 115.700 0.035 0.000 2.573 435 S HA 0.346 4.816 4.470 -0.001 0.000 0.277 435 S C 1.040 175.662 174.600 0.037 0.000 1.346 435 S CA 0.214 58.433 58.200 0.031 0.000 1.034 435 S CB 1.058 64.264 63.200 0.009 0.000 0.879 435 S HN 1.118 nan 8.310 nan 0.000 0.528 436 L N 4.086 125.331 121.223 0.037 0.000 2.046 436 L HA -0.046 4.293 4.340 -0.001 0.000 0.208 436 L C 2.258 179.102 176.870 -0.043 0.000 1.077 436 L CA 1.708 56.569 54.840 0.036 0.000 0.747 436 L CB -0.329 41.752 42.059 0.036 0.000 0.896 436 L HN 0.754 nan 8.230 nan 0.000 0.432 437 K N -0.461 119.907 120.400 -0.053 0.000 2.365 437 K HA -0.096 4.223 4.320 -0.001 0.000 0.199 437 K C 1.356 177.900 176.600 -0.093 0.000 1.045 437 K CA 1.026 57.258 56.287 -0.092 0.000 0.962 437 K CB 0.010 32.468 32.500 -0.070 0.000 0.759 437 K HN 0.409 nan 8.250 nan 0.000 0.469 438 D N 0.532 120.901 120.400 -0.051 0.000 2.216 438 D HA -0.071 4.569 4.640 -0.001 0.000 0.208 438 D C 1.746 178.032 176.300 -0.022 0.000 0.960 438 D CA 0.769 54.747 54.000 -0.036 0.000 0.861 438 D CB 0.108 40.902 40.800 -0.010 0.000 0.985 438 D HN 0.165 nan 8.370 nan 0.000 0.493 439 Q N 0.361 120.166 119.800 0.009 0.000 2.061 439 Q HA -0.127 4.213 4.340 -0.001 0.000 0.204 439 Q C 2.382 178.400 176.000 0.030 0.000 0.984 439 Q CA 1.048 56.911 55.803 0.100 0.000 0.846 439 Q CB -0.075 28.820 28.738 0.260 0.000 0.902 439 Q HN 0.324 nan 8.270 nan 0.000 0.421 440 I N 0.244 120.645 120.570 -0.282 0.000 2.179 440 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 440 I C 2.252 178.246 176.117 -0.206 0.000 1.088 440 I CA 1.411 62.418 61.300 -0.489 0.000 1.357 440 I CB -0.524 37.106 38.000 -0.617 0.000 1.051 440 I HN 0.244 nan 8.210 nan 0.000 0.409 441 T N 0.027 114.479 114.554 -0.171 0.000 2.746 441 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 441 T C 2.008 176.675 174.700 -0.055 0.000 1.039 441 T CA 1.727 63.749 62.100 -0.130 0.000 1.142 441 T CB -0.488 68.314 68.868 -0.109 0.000 0.866 441 T HN 0.526 nan 8.240 nan 0.000 0.444 442 S N 0.750 116.444 115.700 -0.011 0.000 2.453 442 S HA 0.249 4.719 4.470 -0.001 0.000 0.231 442 S C 2.102 176.744 174.600 0.069 0.000 1.005 442 S CA 0.831 59.043 58.200 0.021 0.000 0.949 442 S CB -0.628 62.586 63.200 0.024 0.000 0.774 442 S HN 0.847 nan 8.310 nan 0.000 0.510 443 G N 1.271 110.154 108.800 0.139 0.000 2.176 443 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.253 443 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.253 443 G C 0.019 175.106 174.900 0.312 0.000 0.979 443 G CA 0.156 45.423 45.100 0.280 0.000 0.641 443 G HN 0.516 nan 8.290 nan 0.000 0.530 444 K N 1.404 121.912 120.400 0.181 0.000 2.166 444 K HA 0.293 4.612 4.320 -0.001 0.000 0.273 444 K C 0.531 177.196 176.600 0.108 0.000 1.095 444 K CA -0.113 56.186 56.287 0.021 0.000 0.985 444 K CB -0.196 32.298 32.500 -0.010 0.000 1.172 444 K HN 0.649 nan 8.250 nan 0.000 0.401 445 Y N -0.273 120.069 120.300 0.069 0.000 2.300 445 Y HA 0.209 4.758 4.550 -0.001 0.000 0.328 445 Y C 0.374 176.221 175.900 -0.088 0.000 1.270 445 Y CA -1.549 56.405 58.100 -0.244 0.000 1.352 445 Y CB 0.255 38.410 38.460 -0.509 0.000 1.286 445 Y HN 0.322 nan 8.280 nan 0.000 0.536 446 N N 1.756 120.493 118.700 0.062 0.000 2.431 446 N HA 0.071 4.811 4.740 -0.001 0.000 0.265 446 N C -1.918 173.953 175.510 0.602 0.000 1.184 446 N CA -0.095 53.112 53.050 0.263 0.000 0.943 446 N CB -0.244 38.411 38.487 0.280 0.000 1.080 446 N HN 0.639 nan 8.380 nan 0.000 0.477 447 F N 5.771 125.876 119.950 0.258 0.000 2.430 447 F HA 0.485 5.011 4.527 -0.001 0.000 0.362 447 F C -0.749 175.193 175.800 0.237 0.000 1.103 447 F CA -0.981 57.188 58.000 0.283 0.000 1.045 447 F CB 0.445 39.464 39.000 0.033 0.000 1.276 447 F HN 0.357 nan 8.300 nan 0.000 0.444 448 I N 9.343 129.896 120.570 -0.028 0.000 2.281 448 I HA 0.238 4.407 4.170 -0.001 0.000 0.293 448 I C -1.475 174.476 176.117 -0.276 0.000 1.085 448 I CA -1.754 59.463 61.300 -0.139 0.000 1.257 448 I CB 0.906 38.782 38.000 -0.207 0.000 1.430 448 I HN 0.429 nan 8.210 nan 0.000 0.489 449 P HA -0.191 nan 4.420 nan 0.000 0.216 449 P C 1.004 178.261 177.300 -0.071 0.000 1.150 449 P CA 1.449 64.444 63.100 -0.175 0.000 0.837 449 P CB 0.161 31.905 31.700 0.073 0.000 0.786 450 E N -0.363 119.796 120.200 -0.069 0.000 2.153 450 E HA -0.096 4.253 4.350 -0.001 0.000 0.194 450 E C 1.974 178.519 176.600 -0.092 0.000 0.988 450 E CA 0.904 57.267 56.400 -0.062 0.000 0.811 450 E CB -0.924 28.735 29.700 -0.068 0.000 0.746 450 E HN 0.085 nan 8.360 nan 0.000 0.466 451 V N 0.272 120.107 119.914 -0.132 0.000 2.302 451 V HA -0.166 3.953 4.120 -0.001 0.000 0.243 451 V C 1.656 177.564 176.094 -0.311 0.000 1.036 451 V CA 1.587 63.753 62.300 -0.224 0.000 1.020 451 V CB -0.587 31.099 31.823 -0.227 0.000 0.657 451 V HN 0.360 nan 8.190 nan 0.000 0.453 452 W N 0.166 121.311 121.300 -0.258 0.000 2.721 452 W HA 0.158 4.817 4.660 -0.001 0.000 0.245 452 W C 2.371 178.810 176.519 -0.133 0.000 1.276 452 W CA 0.731 57.928 57.345 -0.248 0.000 1.342 452 W CB -0.512 28.720 29.460 -0.379 0.000 1.135 452 W HN 0.200 nan 8.180 nan 0.000 0.654 453 A N 1.093 123.939 122.820 0.044 0.000 1.972 453 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 453 A C 1.549 179.138 177.584 0.009 0.000 1.169 453 A CA 1.660 53.720 52.037 0.038 0.000 0.635 453 A CB -0.651 18.354 19.000 0.009 0.000 0.810 453 A HN 0.509 nan 8.150 nan 0.000 0.446 454 E N -0.329 119.844 120.200 -0.045 0.000 2.723 454 E HA 0.445 4.795 4.350 -0.001 0.000 0.219 454 E C -1.062 175.487 176.600 -0.085 0.000 1.060 454 E CA -0.323 56.044 56.400 -0.055 0.000 1.291 454 E CB 0.229 29.889 29.700 -0.068 0.000 1.265 454 E HN 0.102 nan 8.360 nan 0.000 0.438 455 V N 1.616 121.499 119.914 -0.052 0.000 2.577 455 V HA 0.199 4.318 4.120 -0.001 0.000 0.303 455 V C 0.323 176.438 176.094 0.036 0.000 1.042 455 V CA -0.930 61.337 62.300 -0.055 0.000 0.872 455 V CB 1.782 33.506 31.823 -0.165 0.000 0.998 455 V HN 0.518 nan 8.190 nan 0.000 0.423 456 S N 2.909 118.633 115.700 0.040 0.000 2.559 456 S HA 0.034 4.503 4.470 -0.001 0.000 0.282 456 S C 0.976 175.602 174.600 0.043 0.000 1.336 456 S CA 0.395 58.637 58.200 0.070 0.000 1.037 456 S CB 0.513 63.800 63.200 0.145 0.000 0.853 456 S HN 0.781 nan 8.310 nan 0.000 0.523 457 E N 2.073 122.308 120.200 0.058 0.000 2.085 457 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 457 E C 2.119 178.729 176.600 0.016 0.000 0.994 457 E CA 1.657 58.081 56.400 0.040 0.000 0.801 457 E CB -0.157 29.571 29.700 0.047 0.000 0.743 457 E HN 0.799 nan 8.360 nan 0.000 0.453 458 K N 0.776 121.217 120.400 0.069 0.000 2.057 458 K HA -0.052 4.268 4.320 -0.001 0.000 0.207 458 K C 2.312 178.849 176.600 -0.105 0.000 1.049 458 K CA 1.176 57.556 56.287 0.154 0.000 0.931 458 K CB -0.296 32.402 32.500 0.330 0.000 0.714 458 K HN 0.043 nan 8.250 nan 0.000 0.440 459 A N 2.750 125.263 122.820 -0.512 0.000 1.865 459 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 459 A C 2.261 179.477 177.584 -0.614 0.000 1.191 459 A CA 1.246 52.587 52.037 -1.161 0.000 0.623 459 A CB -0.790 17.581 19.000 -1.048 0.000 0.826 459 A HN 0.300 nan 8.150 nan 0.000 0.444 460 L N -0.593 120.464 121.223 -0.277 0.000 2.083 460 L HA -0.218 4.121 4.340 -0.001 0.000 0.209 460 L C 2.265 178.945 176.870 -0.318 0.000 1.083 460 L CA 2.428 57.110 54.840 -0.263 0.000 0.752 460 L CB -0.404 41.575 42.059 -0.133 0.000 0.899 460 L HN 0.573 nan 8.230 nan 0.000 0.433 461 D N -0.426 119.843 120.400 -0.218 0.000 2.144 461 D HA -0.221 4.418 4.640 -0.001 0.000 0.200 461 D C 2.327 178.429 176.300 -0.331 0.000 0.978 461 D CA 0.858 54.761 54.000 -0.161 0.000 0.833 461 D CB 0.020 40.844 40.800 0.040 0.000 0.961 461 D HN 0.277 nan 8.370 nan 0.000 0.470 462 L N -0.027 120.849 121.223 -0.579 0.000 1.994 462 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 462 L C 2.298 178.826 176.870 -0.569 0.000 1.071 462 L CA 1.142 55.455 54.840 -0.878 0.000 0.745 462 L CB -0.395 41.143 42.059 -0.868 0.000 0.892 462 L HN 0.056 nan 8.230 nan 0.000 0.431 463 V N 0.180 119.785 119.914 -0.514 0.000 2.282 463 V HA -0.370 3.749 4.120 -0.001 0.000 0.249 463 V C 2.580 178.445 176.094 -0.383 0.000 1.057 463 V CA 1.995 64.042 62.300 -0.421 0.000 1.032 463 V CB -0.703 30.874 31.823 -0.409 0.000 0.645 463 V HN 0.449 nan 8.190 nan 0.000 0.447 464 K N 0.039 120.211 120.400 -0.380 0.000 2.020 464 K HA -0.218 4.101 4.320 -0.001 0.000 0.212 464 K C 2.211 178.690 176.600 -0.201 0.000 1.050 464 K CA 1.724 57.852 56.287 -0.265 0.000 0.929 464 K CB -0.263 32.120 32.500 -0.196 0.000 0.714 464 K HN 0.427 nan 8.250 nan 0.000 0.443 465 K N 0.341 120.552 120.400 -0.315 0.000 2.362 465 K HA -0.094 4.225 4.320 -0.001 0.000 0.200 465 K C 1.771 178.237 176.600 -0.224 0.000 1.046 465 K CA 0.463 56.527 56.287 -0.370 0.000 0.952 465 K CB 0.068 32.020 32.500 -0.914 0.000 0.753 465 K HN 0.016 nan 8.250 nan 0.000 0.466 466 L N 0.238 121.344 121.223 -0.195 0.000 2.416 466 L HA 0.074 4.414 4.340 -0.001 0.000 0.216 466 L C 1.144 178.042 176.870 0.047 0.000 1.098 466 L CA 1.143 55.975 54.840 -0.014 0.000 0.840 466 L CB 0.206 42.236 42.059 -0.049 0.000 0.981 466 L HN 0.048 nan 8.230 nan 0.000 0.462 467 L N -0.240 120.968 121.223 -0.025 0.000 2.912 467 L HA 0.222 4.561 4.340 -0.001 0.000 0.240 467 L C -0.233 176.866 176.870 0.381 0.000 1.262 467 L CA -0.509 54.360 54.840 0.048 0.000 1.058 467 L CB 0.282 42.189 42.059 -0.254 0.000 1.383 467 L HN -0.189 nan 8.230 nan 0.000 0.512 468 V N 0.106 120.209 119.914 0.316 0.000 2.572 468 V HA -0.028 4.091 4.120 -0.001 0.000 0.291 468 V C 1.620 177.880 176.094 0.277 0.000 1.039 468 V CA -0.049 62.410 62.300 0.264 0.000 1.055 468 V CB 1.675 33.611 31.823 0.189 0.000 0.969 468 V HN 0.142 nan 8.190 nan 0.000 0.482 469 V N 2.640 122.665 119.914 0.185 0.000 2.295 469 V HA -0.151 3.969 4.120 -0.001 0.000 0.246 469 V C 1.115 177.210 176.094 0.002 0.000 1.049 469 V CA 1.706 64.037 62.300 0.051 0.000 1.024 469 V CB -0.500 31.343 31.823 0.033 0.000 0.648 469 V HN 1.049 nan 8.190 nan 0.000 0.447 470 D N 1.086 121.511 120.400 0.042 0.000 2.339 470 D HA 0.098 4.738 4.640 -0.001 0.000 0.256 470 D C -1.200 175.133 176.300 0.055 0.000 1.214 470 D CA -1.715 52.303 54.000 0.030 0.000 0.877 470 D CB 1.394 42.217 40.800 0.038 0.000 1.111 470 D HN 0.118 nan 8.370 nan 0.000 0.478 471 P HA -0.141 nan 4.420 nan 0.000 0.219 471 P C 1.095 178.436 177.300 0.069 0.000 1.150 471 P CA 0.840 63.973 63.100 0.055 0.000 0.814 471 P CB 0.314 32.024 31.700 0.016 0.000 0.787 472 K N 0.268 120.699 120.400 0.050 0.000 2.147 472 K HA -0.023 4.297 4.320 -0.001 0.000 0.205 472 K C 2.038 178.681 176.600 0.071 0.000 1.049 472 K CA 1.428 57.745 56.287 0.049 0.000 0.936 472 K CB -0.631 31.889 32.500 0.033 0.000 0.722 472 K HN 0.011 nan 8.250 nan 0.000 0.446 473 A N 0.007 122.880 122.820 0.089 0.000 2.147 473 A HA 0.093 4.412 4.320 -0.001 0.000 0.211 473 A C 0.805 178.497 177.584 0.179 0.000 1.160 473 A CA -0.140 51.967 52.037 0.117 0.000 0.781 473 A CB -0.139 18.922 19.000 0.102 0.000 0.842 473 A HN 0.179 nan 8.150 nan 0.000 0.475 474 R N -0.435 120.175 120.500 0.185 0.000 2.623 474 R HA 0.179 4.518 4.340 -0.001 0.000 0.271 474 R C -0.896 175.596 176.300 0.320 0.000 1.043 474 R CA -0.352 55.899 56.100 0.253 0.000 1.083 474 R CB 0.026 30.473 30.300 0.245 0.000 0.974 474 R HN 0.196 nan 8.270 nan 0.000 0.436 475 F N 1.860 121.880 119.950 0.116 0.000 2.595 475 F HA -0.034 4.492 4.527 -0.001 0.000 0.359 475 F C 1.052 176.926 175.800 0.122 0.000 1.147 475 F CA 0.595 58.664 58.000 0.114 0.000 1.341 475 F CB 0.624 39.692 39.000 0.114 0.000 1.104 475 F HN 0.550 nan 8.300 nan 0.000 0.603 476 T N -1.370 113.237 114.554 0.088 0.000 2.912 476 T HA 0.289 4.638 4.350 -0.001 0.000 0.280 476 T C 1.278 176.053 174.700 0.124 0.000 0.989 476 T CA -0.035 62.126 62.100 0.102 0.000 0.995 476 T CB 1.093 69.981 68.868 0.033 0.000 1.077 476 T HN 0.633 nan 8.240 nan 0.000 0.531 477 T N -0.265 114.373 114.554 0.141 0.000 2.720 477 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 477 T C 1.680 176.418 174.700 0.065 0.000 1.037 477 T CA 1.458 63.619 62.100 0.101 0.000 1.144 477 T CB -0.614 68.292 68.868 0.064 0.000 0.864 477 T HN 0.792 nan 8.240 nan 0.000 0.444 478 E N 2.141 122.365 120.200 0.040 0.000 2.051 478 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 478 E C 2.129 178.727 176.600 -0.003 0.000 0.991 478 E CA 1.423 57.832 56.400 0.016 0.000 0.799 478 E CB -0.571 29.131 29.700 0.003 0.000 0.748 478 E HN 0.673 nan 8.360 nan 0.000 0.449 479 E N 1.232 121.369 120.200 -0.105 0.000 2.085 479 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 479 E C 2.144 178.741 176.600 -0.005 0.000 0.994 479 E CA 1.215 57.424 56.400 -0.318 0.000 0.801 479 E CB -0.200 28.933 29.700 -0.945 0.000 0.743 479 E HN 0.358 nan 8.360 nan 0.000 0.453 480 A N 0.971 123.948 122.820 0.262 0.000 1.933 480 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 480 A C 2.141 179.960 177.584 0.392 0.000 1.175 480 A CA 1.063 53.416 52.037 0.527 0.000 0.628 480 A CB -0.552 18.705 19.000 0.428 0.000 0.814 480 A HN 0.151 nan 8.150 nan 0.000 0.444 481 L N -1.143 120.217 121.223 0.229 0.000 2.275 481 L HA -0.084 4.255 4.340 -0.001 0.000 0.215 481 L C 2.523 179.523 176.870 0.216 0.000 1.119 481 L CA 0.794 55.747 54.840 0.189 0.000 0.790 481 L CB -0.236 41.870 42.059 0.078 0.000 0.919 481 L HN 0.329 nan 8.230 nan 0.000 0.443 482 R N -1.805 118.821 120.500 0.209 0.000 2.297 482 R HA 0.013 4.352 4.340 -0.001 0.000 0.197 482 R C 0.716 177.166 176.300 0.250 0.000 0.943 482 R CA -0.125 56.084 56.100 0.181 0.000 1.038 482 R CB -0.156 30.210 30.300 0.109 0.000 0.957 482 R HN 0.291 nan 8.270 nan 0.000 0.484 483 H N 2.169 121.413 119.070 0.290 0.000 2.886 483 H HA 0.019 4.574 4.556 -0.001 0.000 0.329 483 H C -1.691 173.792 175.328 0.258 0.000 1.044 483 H CA -1.419 54.826 56.048 0.328 0.000 1.456 483 H CB 1.510 31.512 29.762 0.402 0.000 1.464 483 H HN -0.186 nan 8.280 nan 0.000 0.573 484 P HA -0.239 nan 4.420 nan 0.000 0.220 484 P C 1.370 178.786 177.300 0.194 0.000 1.155 484 P CA 1.593 64.665 63.100 -0.048 0.000 0.880 484 P CB -0.229 31.357 31.700 -0.190 0.000 0.790 485 W N 0.004 121.456 121.300 0.253 0.000 2.338 485 W HA -0.128 4.531 4.660 -0.001 0.000 0.304 485 W C 1.727 178.357 176.519 0.186 0.000 1.212 485 W CA 1.411 58.907 57.345 0.251 0.000 1.264 485 W CB -0.988 28.655 29.460 0.304 0.000 1.142 485 W HN -0.169 nan 8.180 nan 0.000 0.512 486 L N 0.608 121.987 121.223 0.260 0.000 2.591 486 L HA 0.059 4.398 4.340 -0.001 0.000 0.228 486 L C 0.869 177.764 176.870 0.042 0.000 1.133 486 L CA 0.348 55.236 54.840 0.080 0.000 0.880 486 L CB -0.630 41.604 42.059 0.291 0.000 1.033 486 L HN -0.289 nan 8.230 nan 0.000 0.450 487 Q N 1.186 121.020 119.800 0.056 0.000 3.004 487 Q HA 0.098 4.437 4.340 -0.001 0.000 0.256 487 Q C -0.623 175.352 176.000 -0.042 0.000 1.387 487 Q CA 0.340 56.156 55.803 0.023 0.000 0.962 487 Q CB -0.468 28.295 28.738 0.042 0.000 1.676 487 Q HN 0.035 nan 8.270 nan 0.000 0.568 488 D N 0.734 121.074 120.400 -0.101 0.000 2.381 488 D HA 0.063 4.702 4.640 -0.001 0.000 0.245 488 D C -0.047 176.155 176.300 -0.163 0.000 1.297 488 D CA -0.059 53.853 54.000 -0.146 0.000 0.931 488 D CB 0.676 41.337 40.800 -0.232 0.000 1.334 488 D HN 0.285 nan 8.370 nan 0.000 0.535 489 E N 0.941 121.080 120.200 -0.102 0.000 2.338 489 E HA -0.130 4.219 4.350 -0.001 0.000 0.197 489 E C 0.749 177.295 176.600 -0.090 0.000 1.007 489 E CA 0.298 56.645 56.400 -0.088 0.000 0.849 489 E CB 0.618 30.292 29.700 -0.043 0.000 0.774 489 E HN 0.379 nan 8.360 nan 0.000 0.506 490 D N 1.433 121.776 120.400 -0.095 0.000 2.097 490 D HA -0.153 4.487 4.640 -0.001 0.000 0.195 490 D C 2.127 178.368 176.300 -0.098 0.000 0.989 490 D CA 1.414 55.364 54.000 -0.082 0.000 0.827 490 D CB 0.031 40.784 40.800 -0.079 0.000 0.966 490 D HN 0.268 nan 8.370 nan 0.000 0.456 491 M N -0.503 119.005 119.600 -0.153 0.000 2.288 491 M HA 0.069 4.549 4.480 -0.001 0.000 0.266 491 M C 1.834 178.026 176.300 -0.179 0.000 1.072 491 M CA 1.274 56.472 55.300 -0.170 0.000 1.132 491 M CB -0.081 32.372 32.600 -0.245 0.000 1.386 491 M HN -0.285 nan 8.290 nan 0.000 0.432 492 K N 0.410 120.657 120.400 -0.255 0.000 2.097 492 K HA -0.058 4.262 4.320 -0.001 0.000 0.206 492 K C 2.362 178.969 176.600 0.010 0.000 1.049 492 K CA 1.401 57.557 56.287 -0.218 0.000 0.933 492 K CB -0.178 32.188 32.500 -0.222 0.000 0.717 492 K HN 0.412 nan 8.250 nan 0.000 0.442 493 R N 0.992 121.479 120.500 -0.021 0.000 2.092 493 R HA -0.080 4.259 4.340 -0.001 0.000 0.231 493 R C 2.047 178.353 176.300 0.009 0.000 1.119 493 R CA 1.329 57.428 56.100 -0.002 0.000 0.970 493 R CB 0.072 30.361 30.300 -0.019 0.000 0.864 493 R HN 0.058 nan 8.270 nan 0.000 0.440 494 K N -0.436 119.971 120.400 0.011 0.000 2.063 494 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 494 K C 1.854 178.507 176.600 0.089 0.000 1.048 494 K CA 1.603 57.909 56.287 0.031 0.000 0.928 494 K CB -0.233 32.279 32.500 0.019 0.000 0.713 494 K HN 0.090 nan 8.250 nan 0.000 0.442 495 F N 2.249 122.184 119.950 -0.025 0.000 2.102 495 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 495 F C 2.237 178.058 175.800 0.035 0.000 1.105 495 F CA 1.431 59.452 58.000 0.034 0.000 1.239 495 F CB -0.271 38.776 39.000 0.079 0.000 0.991 495 F HN -0.001 nan 8.300 nan 0.000 0.474 496 Q N 0.580 120.277 119.800 -0.171 0.000 2.096 496 Q HA -0.227 4.112 4.340 -0.001 0.000 0.204 496 Q C 1.978 177.859 176.000 -0.199 0.000 0.982 496 Q CA 1.890 57.542 55.803 -0.253 0.000 0.850 496 Q CB -0.991 27.697 28.738 -0.082 0.000 0.901 496 Q HN 0.457 nan 8.270 nan 0.000 0.422 497 D N 0.415 120.752 120.400 -0.105 0.000 2.133 497 D HA -0.129 4.511 4.640 -0.001 0.000 0.195 497 D C 2.072 178.320 176.300 -0.086 0.000 0.997 497 D CA 0.838 54.794 54.000 -0.073 0.000 0.840 497 D CB -0.187 40.594 40.800 -0.032 0.000 0.947 497 D HN 0.205 nan 8.370 nan 0.000 0.452 498 L N 0.090 121.256 121.223 -0.095 0.000 2.201 498 L HA -0.071 4.268 4.340 -0.001 0.000 0.212 498 L C 2.407 179.197 176.870 -0.133 0.000 1.105 498 L CA 0.289 55.087 54.840 -0.071 0.000 0.775 498 L CB -0.166 41.897 42.059 0.006 0.000 0.913 498 L HN 0.062 nan 8.230 nan 0.000 0.440 499 L N -1.081 119.986 121.223 -0.260 0.000 2.201 499 L HA -0.107 4.233 4.340 -0.001 0.000 0.212 499 L C 1.204 177.982 176.870 -0.152 0.000 1.105 499 L CA 0.462 55.147 54.840 -0.258 0.000 0.775 499 L CB -0.340 41.486 42.059 -0.389 0.000 0.913 499 L HN 0.095 nan 8.230 nan 0.000 0.440 500 S N 0.899 116.525 115.700 -0.124 0.000 4.139 500 S HA 0.421 4.890 4.470 -0.001 0.000 0.215 500 S C 0.314 174.881 174.600 -0.056 0.000 1.390 500 S CA 0.273 58.425 58.200 -0.079 0.000 0.885 500 S CB -0.522 62.638 63.200 -0.067 0.000 1.560 500 S HN 0.495 nan 8.310 nan 0.000 0.449 501 E N 0.000 120.169 120.200 -0.052 0.000 2.725 501 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 501 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 501 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440