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 1jwk_1_B DATA FIRST_RESID 77 DATA SEQUENCE QYVRIKNWGS GEILHDTLHH KATXXXXXXX XXCLGSIMNP KSLTRGPRDK DATA SEQUENCE PTPLEELLPH AIEFINQYYG SFKEAKIEEH LARLEAVTKE IETTGTYQLT DATA SEQUENCE LDELIFATKM AWRNAPRCIG RIQWSNLQVF DARNCSTAQE MFQHICRHIL DATA SEQUENCE YATNNGNIRS AITVFPQRSD GKHDFRLWNS QLIRYAGYQM PDGTIRGDAA DATA SEQUENCE TLEFTQLCID LGWKPRYGRF DVLPLVLQAD GQDPEVFEIP PDLVLEVTME DATA SEQUENCE HPKYEWFQEL GLKWYALPAV ANMLLEVGGL EFPACPFNGW YMGTEIGVRD DATA SEQUENCE FCDTQRYNIL EEVGRRMGLE THTLASLWKD RAVTEINVAV LHSFQKQNVT DATA SEQUENCE IMDHHTASES FMKHMQNEYR ARGGCPADWI ALVPPVSGSI TPVFHQEMLN DATA SEQUENCE YVLSPFYYYQ IEPWKTHIWQ N 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 77 Q HA 0.000 nan 4.340 nan 0.000 0.214 77 Q C 0.000 176.093 176.000 0.156 0.000 1.003 77 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 77 Q CB 0.000 28.669 28.738 -0.115 0.000 1.108 78 Y N -1.479 118.911 120.300 0.151 0.000 2.432 78 Y HA 0.850 5.400 4.550 0.000 0.000 0.322 78 Y C -0.062 175.864 175.900 0.043 0.000 1.246 78 Y CA -1.170 57.025 58.100 0.158 0.000 1.268 78 Y CB 0.660 39.187 38.460 0.111 0.000 1.276 78 Y HN 0.203 nan 8.280 nan 0.000 0.499 79 V N 3.005 123.074 119.914 0.258 0.000 2.370 79 V HA 0.391 4.511 4.120 0.000 0.000 0.283 79 V C -0.018 176.172 176.094 0.160 0.000 1.023 79 V CA -0.980 61.357 62.300 0.061 0.000 0.857 79 V CB 1.023 32.736 31.823 -0.183 0.000 0.985 79 V HN 0.784 nan 8.190 nan 0.000 0.443 80 R N 4.776 125.346 120.500 0.117 0.000 2.347 80 R HA 0.399 4.739 4.340 0.000 0.000 0.304 80 R C -0.859 175.462 176.300 0.035 0.000 1.072 80 R CA -0.159 55.980 56.100 0.066 0.000 0.980 80 R CB 0.345 30.666 30.300 0.035 0.000 0.986 80 R HN 0.516 nan 8.270 nan 0.000 0.448 81 I N 4.058 124.637 120.570 0.016 0.000 2.474 81 I HA 0.321 4.491 4.170 0.000 0.000 0.294 81 I C -0.272 175.793 176.117 -0.087 0.000 1.005 81 I CA -0.601 60.685 61.300 -0.023 0.000 1.113 81 I CB 1.766 39.738 38.000 -0.046 0.000 1.289 81 I HN 0.613 nan 8.210 nan 0.000 0.436 82 K N 4.529 124.869 120.400 -0.101 0.000 2.316 82 K HA 0.364 4.684 4.320 0.000 0.000 0.251 82 K C -0.589 175.892 176.600 -0.198 0.000 0.934 82 K CA -0.599 55.539 56.287 -0.248 0.000 0.802 82 K CB 1.640 33.835 32.500 -0.507 0.000 1.171 82 K HN 0.486 nan 8.250 nan 0.000 0.426 83 N N 4.133 122.714 118.700 -0.198 0.000 2.546 83 N HA 0.100 4.840 4.740 0.000 0.000 0.238 83 N C -0.315 175.162 175.510 -0.054 0.000 0.984 83 N CA -0.449 52.587 53.050 -0.023 0.000 0.935 83 N CB 0.261 38.742 38.487 -0.009 0.000 1.122 83 N HN 0.656 nan 8.380 nan 0.000 0.510 84 W N 2.264 123.637 121.300 0.122 0.000 2.632 84 W HA 0.107 4.767 4.660 0.000 0.000 0.248 84 W C 1.985 178.536 176.519 0.054 0.000 1.259 84 W CA 0.441 57.851 57.345 0.108 0.000 1.288 84 W CB 0.100 29.660 29.460 0.166 0.000 1.136 84 W HN 0.627 nan 8.180 nan 0.000 0.640 85 G N -0.401 108.520 108.800 0.203 0.000 2.417 85 G HA2 -0.177 3.783 3.960 0.000 0.000 0.212 85 G HA3 -0.177 3.783 3.960 0.000 0.000 0.212 85 G C 1.545 176.455 174.900 0.017 0.000 1.187 85 G CA 1.133 46.251 45.100 0.030 0.000 0.804 85 G HN 0.262 nan 8.290 nan 0.000 0.534 86 S N -0.868 114.842 115.700 0.016 0.000 2.524 86 S HA 0.373 4.843 4.470 0.000 0.000 0.216 86 S C 1.931 176.505 174.600 -0.044 0.000 0.987 86 S CA 1.037 59.229 58.200 -0.014 0.000 0.909 86 S CB 0.271 63.462 63.200 -0.016 0.000 0.781 86 S HN 1.571 nan 8.310 nan 0.000 0.521 87 G N 1.266 110.021 108.800 -0.075 0.000 2.234 87 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 87 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 87 G C -0.089 174.718 174.900 -0.156 0.000 0.987 87 G CA 0.330 45.350 45.100 -0.135 0.000 0.625 87 G HN 0.741 nan 8.290 nan 0.000 0.532 88 E N 0.678 120.804 120.200 -0.123 0.000 2.437 88 E HA 0.337 4.687 4.350 0.000 0.000 0.263 88 E C 0.188 176.693 176.600 -0.159 0.000 1.030 88 E CA -0.137 56.187 56.400 -0.126 0.000 0.934 88 E CB 0.170 29.806 29.700 -0.106 0.000 0.943 88 E HN 0.232 nan 8.360 nan 0.000 0.444 89 I N 4.872 125.353 120.570 -0.149 0.000 2.569 89 I HA 0.378 4.548 4.170 0.000 0.000 0.296 89 I C -0.161 175.859 176.117 -0.161 0.000 1.028 89 I CA -0.655 60.566 61.300 -0.132 0.000 1.082 89 I CB 1.238 39.200 38.000 -0.064 0.000 1.264 89 I HN 0.561 nan 8.210 nan 0.000 0.429 90 L N 4.620 125.758 121.223 -0.141 0.000 2.371 90 L HA 0.461 4.801 4.340 0.000 0.000 0.262 90 L C -1.119 175.816 176.870 0.107 0.000 1.006 90 L CA -0.855 53.860 54.840 -0.209 0.000 0.818 90 L CB 2.405 44.092 42.059 -0.620 0.000 1.354 90 L HN 0.446 nan 8.230 nan 0.000 0.415 91 H N 0.859 119.855 119.070 -0.123 0.000 2.551 91 H HA 0.270 4.826 4.556 0.000 0.000 0.321 91 H C -0.975 174.494 175.328 0.235 0.000 1.028 91 H CA -0.871 55.122 56.048 -0.091 0.000 1.215 91 H CB 1.282 30.719 29.762 -0.542 0.000 1.414 91 H HN 0.358 nan 8.280 nan 0.000 0.480 92 D N 2.078 122.745 120.400 0.445 0.000 2.313 92 D HA 0.072 4.712 4.640 0.000 0.000 0.239 92 D C 0.720 177.269 176.300 0.414 0.000 1.142 92 D CA -0.020 54.258 54.000 0.463 0.000 0.847 92 D CB 1.189 42.238 40.800 0.415 0.000 1.082 92 D HN 0.693 nan 8.370 nan 0.000 0.480 93 T N 0.986 115.710 114.554 0.284 0.000 2.964 93 T HA -0.052 4.298 4.350 0.000 0.000 0.249 93 T C 1.909 176.600 174.700 -0.015 0.000 1.000 93 T CA -0.222 62.000 62.100 0.204 0.000 0.992 93 T CB -0.060 68.933 68.868 0.210 0.000 1.087 93 T HN 0.242 nan 8.240 nan 0.000 0.489 94 L N 3.283 124.501 121.223 -0.009 0.000 2.189 94 L HA -0.134 4.206 4.340 0.000 0.000 0.214 94 L C 2.569 179.289 176.870 -0.250 0.000 1.097 94 L CA 2.072 56.874 54.840 -0.064 0.000 0.764 94 L CB -0.947 41.111 42.059 -0.002 0.000 0.900 94 L HN 0.615 nan 8.230 nan 0.000 0.436 95 H N -2.510 116.206 119.070 -0.591 0.000 2.518 95 H HA -0.201 4.355 4.556 0.000 0.000 0.292 95 H C 1.680 176.651 175.328 -0.596 0.000 1.068 95 H CA 1.914 57.268 56.048 -1.156 0.000 1.275 95 H CB -0.941 28.151 29.762 -1.118 0.000 1.375 95 H HN 0.581 nan 8.280 nan 0.000 0.563 96 H N 0.945 119.554 119.070 -0.769 0.000 2.462 96 H HA 0.024 4.580 4.556 0.000 0.000 0.292 96 H C 1.757 176.950 175.328 -0.226 0.000 1.049 96 H CA 0.904 56.669 56.048 -0.471 0.000 1.334 96 H CB 0.412 29.932 29.762 -0.404 0.000 1.404 96 H HN 0.171 nan 8.280 nan 0.000 0.544 97 K N 0.807 121.164 120.400 -0.071 0.000 2.504 97 K HA 0.143 4.463 4.320 0.000 0.000 0.195 97 K C 0.803 177.411 176.600 0.014 0.000 1.036 97 K CA 0.251 56.536 56.287 -0.003 0.000 0.984 97 K CB -0.002 32.509 32.500 0.018 0.000 0.788 97 K HN 0.188 nan 8.250 nan 0.000 0.488 98 A N 1.328 124.134 122.820 -0.024 0.000 2.386 98 A HA 0.373 4.693 4.320 0.000 0.000 0.248 98 A C 0.203 177.802 177.584 0.025 0.000 1.082 98 A CA 0.246 52.301 52.037 0.030 0.000 0.789 98 A CB 0.390 19.407 19.000 0.027 0.000 1.025 98 A HN 0.196 nan 8.150 nan 0.000 0.490 110 L N 4.761 126.000 121.223 0.026 0.000 3.073 110 L HA 0.366 4.706 4.340 0.000 0.000 0.242 110 L C 1.709 178.605 176.870 0.044 0.000 1.317 110 L CA 0.594 55.454 54.840 0.033 0.000 1.081 110 L CB 0.220 42.301 42.059 0.037 0.000 1.456 110 L HN 0.866 nan 8.230 nan 0.000 0.525 111 G N -0.881 107.943 108.800 0.041 0.000 2.494 111 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 111 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 111 G C 1.525 176.461 174.900 0.061 0.000 1.140 111 G CA 0.677 45.810 45.100 0.054 0.000 0.801 111 G HN 0.375 nan 8.290 nan 0.000 0.536 112 S N -0.048 115.680 115.700 0.047 0.000 2.528 112 S HA 0.186 4.656 4.470 0.000 0.000 0.219 112 S C 1.017 175.642 174.600 0.041 0.000 0.985 112 S CA -0.512 57.717 58.200 0.048 0.000 0.914 112 S CB -0.239 62.984 63.200 0.038 0.000 0.776 112 S HN 0.049 nan 8.310 nan 0.000 0.526 113 I N 2.945 123.538 120.570 0.038 0.000 2.668 113 I HA 0.016 4.186 4.170 0.000 0.000 0.285 113 I C 1.448 177.578 176.117 0.021 0.000 1.168 113 I CA 0.210 61.526 61.300 0.026 0.000 1.424 113 I CB -0.139 37.878 38.000 0.028 0.000 1.377 113 I HN 0.344 nan 8.210 nan 0.000 0.560 114 M N 6.050 125.645 119.600 -0.007 0.000 2.443 114 M HA -0.185 4.295 4.480 0.000 0.000 0.267 114 M C 0.687 176.919 176.300 -0.113 0.000 1.069 114 M CA 2.089 57.362 55.300 -0.044 0.000 1.085 114 M CB -0.153 32.409 32.600 -0.064 0.000 1.243 114 M HN 0.544 nan 8.290 nan 0.000 0.464 115 N N 0.817 119.404 118.700 -0.189 0.000 2.904 115 N HA 0.352 5.092 4.740 0.000 0.000 0.257 115 N C -2.592 172.865 175.510 -0.088 0.000 1.363 115 N CA -0.958 51.882 53.050 -0.349 0.000 0.856 115 N CB 0.388 38.496 38.487 -0.630 0.000 1.166 115 N HN 0.321 nan 8.380 nan 0.000 0.499 116 P HA 0.109 nan 4.420 nan 0.000 0.270 116 P C 0.584 177.954 177.300 0.117 0.000 1.223 116 P CA -0.222 62.925 63.100 0.079 0.000 0.785 116 P CB 1.880 33.642 31.700 0.103 0.000 0.923 117 K N 0.453 120.902 120.400 0.081 0.000 2.211 117 K HA -0.083 4.237 4.320 0.000 0.000 0.203 117 K C 2.125 178.788 176.600 0.105 0.000 1.050 117 K CA 1.732 58.065 56.287 0.078 0.000 0.945 117 K CB -0.330 32.194 32.500 0.041 0.000 0.732 117 K HN 0.553 nan 8.250 nan 0.000 0.451 118 S N 0.969 116.737 115.700 0.114 0.000 2.442 118 S HA -0.080 4.390 4.470 0.000 0.000 0.236 118 S C 1.613 176.336 174.600 0.205 0.000 1.007 118 S CA 0.832 59.103 58.200 0.119 0.000 0.965 118 S CB -0.246 63.011 63.200 0.095 0.000 0.773 118 S HN 0.229 nan 8.310 nan 0.000 0.504 119 L N 1.166 122.564 121.223 0.291 0.000 2.769 119 L HA 0.317 4.657 4.340 0.000 0.000 0.240 119 L C -0.211 177.016 176.870 0.595 0.000 1.163 119 L CA -0.129 54.986 54.840 0.457 0.000 0.962 119 L CB 0.177 42.507 42.059 0.452 0.000 1.258 119 L HN 0.161 nan 8.230 nan 0.000 0.513 120 T N 0.119 114.898 114.554 0.375 0.000 2.792 120 T HA 0.389 4.739 4.350 0.000 0.000 0.280 120 T C -0.356 174.369 174.700 0.042 0.000 0.990 120 T CA -0.436 61.823 62.100 0.265 0.000 0.960 120 T CB 2.063 71.036 68.868 0.174 0.000 0.939 120 T HN -0.071 nan 8.240 nan 0.000 0.439 121 R N 2.357 122.840 120.500 -0.029 0.000 2.247 121 R HA 0.581 4.922 4.340 0.000 0.000 0.329 121 R C 0.618 176.876 176.300 -0.071 0.000 1.014 121 R CA -0.388 55.599 56.100 -0.188 0.000 0.907 121 R CB 0.028 30.108 30.300 -0.366 0.000 1.146 121 R HN 0.809 nan 8.270 nan 0.000 0.499 122 G N 3.656 112.417 108.800 -0.066 0.000 2.570 122 G HA2 0.283 4.243 3.960 0.000 0.000 0.276 122 G HA3 0.283 4.243 3.960 0.000 0.000 0.276 122 G C -1.966 172.904 174.900 -0.049 0.000 1.346 122 G CA -0.888 44.181 45.100 -0.052 0.000 1.034 122 G HN 0.587 nan 8.290 nan 0.000 0.512 123 P HA 0.347 nan 4.420 nan 0.000 0.274 123 P C -0.759 176.524 177.300 -0.028 0.000 1.256 123 P CA -0.235 62.843 63.100 -0.037 0.000 0.795 123 P CB 1.138 32.811 31.700 -0.045 0.000 1.038 124 R N -0.124 120.365 120.500 -0.018 0.000 2.740 124 R HA 0.262 4.602 4.340 0.000 0.000 0.273 124 R C -0.127 176.170 176.300 -0.005 0.000 0.998 124 R CA -0.457 55.636 56.100 -0.011 0.000 0.900 124 R CB 1.390 31.686 30.300 -0.006 0.000 1.223 124 R HN 0.419 nan 8.270 nan 0.000 0.466 125 D N -0.171 120.227 120.400 -0.003 0.000 2.441 125 D HA 0.047 4.687 4.640 0.000 0.000 0.210 125 D C -0.272 176.036 176.300 0.012 0.000 1.102 125 D CA -0.044 53.956 54.000 -0.000 0.000 0.840 125 D CB 0.408 41.204 40.800 -0.006 0.000 0.990 125 D HN 0.406 nan 8.370 nan 0.000 0.505 126 K N -0.832 119.577 120.400 0.014 0.000 2.508 126 K HA 0.619 4.939 4.320 0.000 0.000 0.260 126 K C -3.269 173.343 176.600 0.020 0.000 0.949 126 K CA -1.999 54.300 56.287 0.020 0.000 0.834 126 K CB 1.836 34.346 32.500 0.015 0.000 1.365 126 K HN -0.334 nan 8.250 nan 0.000 0.437 127 P HA 0.026 nan 4.420 nan 0.000 0.271 127 P C -0.726 176.586 177.300 0.020 0.000 1.233 127 P CA -0.176 62.937 63.100 0.021 0.000 0.789 127 P CB 0.371 32.086 31.700 0.025 0.000 0.951 128 T N 3.322 117.889 114.554 0.022 0.000 2.888 128 T HA 0.154 4.504 4.350 0.000 0.000 0.301 128 T C -2.033 172.687 174.700 0.032 0.000 1.001 128 T CA -0.548 61.570 62.100 0.030 0.000 1.147 128 T CB -0.576 68.319 68.868 0.045 0.000 0.931 128 T HN 0.308 nan 8.240 nan 0.000 0.541 129 P HA 0.021 nan 4.420 nan 0.000 0.267 129 P C 1.172 178.481 177.300 0.015 0.000 1.200 129 P CA -0.493 62.617 63.100 0.017 0.000 0.772 129 P CB 0.448 32.154 31.700 0.009 0.000 0.855 130 L N 3.804 125.032 121.223 0.009 0.000 1.956 130 L HA -0.180 4.160 4.340 0.000 0.000 0.216 130 L C 1.881 178.741 176.870 -0.017 0.000 1.073 130 L CA 2.321 57.163 54.840 0.003 0.000 0.762 130 L CB -1.203 40.856 42.059 0.000 0.000 0.889 130 L HN 0.542 nan 8.230 nan 0.000 0.433 131 E N -0.073 120.112 120.200 -0.025 0.000 2.510 131 E HA -0.263 4.087 4.350 0.000 0.000 0.202 131 E C 1.595 178.147 176.600 -0.080 0.000 1.072 131 E CA 1.256 57.629 56.400 -0.045 0.000 0.883 131 E CB -0.229 29.450 29.700 -0.035 0.000 0.818 131 E HN 0.762 nan 8.360 nan 0.000 0.548 132 E N -0.296 119.863 120.200 -0.069 0.000 2.175 132 E HA -0.016 4.334 4.350 0.000 0.000 0.195 132 E C 2.059 178.579 176.600 -0.133 0.000 0.934 132 E CA 0.025 56.358 56.400 -0.111 0.000 0.870 132 E CB 0.015 29.707 29.700 -0.012 0.000 0.838 132 E HN 0.203 nan 8.360 nan 0.000 0.474 133 L N 1.369 122.592 121.223 0.001 0.000 1.988 133 L HA -0.106 4.235 4.340 0.000 0.000 0.207 133 L C 2.336 179.231 176.870 0.042 0.000 1.071 133 L CA 1.411 56.303 54.840 0.086 0.000 0.744 133 L CB -0.813 41.308 42.059 0.102 0.000 0.893 133 L HN 0.291 nan 8.230 nan 0.000 0.433 134 L N 0.303 121.515 121.223 -0.019 0.000 2.021 134 L HA -0.157 4.183 4.340 0.000 0.000 0.215 134 L C -0.512 176.331 176.870 -0.045 0.000 1.074 134 L CA 2.335 57.144 54.840 -0.051 0.000 0.760 134 L CB -1.935 40.093 42.059 -0.052 0.000 0.889 134 L HN 0.211 nan 8.230 nan 0.000 0.433 135 P HA -0.114 nan 4.420 nan 0.000 0.218 135 P C 1.190 178.499 177.300 0.015 0.000 1.149 135 P CA 1.379 64.432 63.100 -0.078 0.000 0.817 135 P CB -0.148 31.450 31.700 -0.171 0.000 0.785 136 H N -0.732 118.383 119.070 0.075 0.000 2.395 136 H HA 0.120 4.676 4.556 0.000 0.000 0.299 136 H C 1.966 177.399 175.328 0.175 0.000 1.070 136 H CA 1.326 57.446 56.048 0.121 0.000 1.356 136 H CB -0.950 28.883 29.762 0.117 0.000 1.401 136 H HN 0.034 nan 8.280 nan 0.000 0.524 137 A N 1.064 124.029 122.820 0.242 0.000 1.877 137 A HA -0.095 4.225 4.320 0.000 0.000 0.216 137 A C 2.630 180.320 177.584 0.176 0.000 1.186 137 A CA 1.189 53.327 52.037 0.169 0.000 0.620 137 A CB -0.773 18.056 19.000 -0.286 0.000 0.822 137 A HN 0.287 nan 8.150 nan 0.000 0.443 138 I N -0.590 120.039 120.570 0.099 0.000 2.226 138 I HA -0.227 3.943 4.170 0.000 0.000 0.245 138 I C 2.652 178.867 176.117 0.163 0.000 1.100 138 I CA 1.528 62.891 61.300 0.105 0.000 1.374 138 I CB -0.306 37.728 38.000 0.056 0.000 1.057 138 I HN 0.395 nan 8.210 nan 0.000 0.413 139 E N 1.097 121.411 120.200 0.191 0.000 2.085 139 E HA -0.271 4.079 4.350 0.000 0.000 0.194 139 E C 2.140 178.884 176.600 0.240 0.000 0.994 139 E CA 1.622 58.144 56.400 0.203 0.000 0.801 139 E CB -0.245 29.592 29.700 0.228 0.000 0.743 139 E HN 0.431 nan 8.360 nan 0.000 0.453 140 F N 1.369 121.431 119.950 0.187 0.000 2.134 140 F HA -0.180 4.347 4.527 0.000 0.000 0.299 140 F C 2.130 178.064 175.800 0.223 0.000 1.097 140 F CA 1.003 59.133 58.000 0.216 0.000 1.264 140 F CB -0.251 38.892 39.000 0.239 0.000 1.001 140 F HN -0.025 nan 8.300 nan 0.000 0.479 141 I N 0.862 121.453 120.570 0.036 0.000 2.286 141 I HA -0.296 3.874 4.170 0.000 0.000 0.248 141 I C 1.913 178.042 176.117 0.019 0.000 1.115 141 I CA 1.184 62.500 61.300 0.028 0.000 1.392 141 I CB -1.669 36.468 38.000 0.227 0.000 1.065 141 I HN 0.226 nan 8.210 nan 0.000 0.418 142 N N 0.664 119.408 118.700 0.074 0.000 2.188 142 N HA -0.167 4.573 4.740 0.000 0.000 0.184 142 N C 1.861 177.339 175.510 -0.053 0.000 1.018 142 N CA 0.902 53.995 53.050 0.072 0.000 0.858 142 N CB -0.248 38.339 38.487 0.166 0.000 0.989 142 N HN 0.477 nan 8.380 nan 0.000 0.426 143 Q N -0.641 119.118 119.800 -0.068 0.000 2.046 143 Q HA -0.138 4.202 4.340 0.000 0.000 0.200 143 Q C 1.793 177.616 176.000 -0.295 0.000 0.975 143 Q CA 1.091 56.859 55.803 -0.058 0.000 0.836 143 Q CB -0.151 28.648 28.738 0.103 0.000 0.896 143 Q HN 0.483 nan 8.270 nan 0.000 0.428 144 Y N -0.301 119.543 120.300 -0.760 0.000 2.070 144 Y HA -0.329 4.221 4.550 0.000 0.000 0.280 144 Y C 1.742 177.012 175.900 -1.048 0.000 1.148 144 Y CA 1.859 59.160 58.100 -1.332 0.000 1.125 144 Y CB -0.313 37.381 38.460 -1.277 0.000 0.975 144 Y HN 0.118 nan 8.280 nan 0.000 0.492 145 Y N -0.109 119.791 120.300 -0.666 0.000 2.421 145 Y HA -0.014 4.536 4.550 0.000 0.000 0.292 145 Y C 2.509 178.222 175.900 -0.311 0.000 1.136 145 Y CA 1.124 58.955 58.100 -0.449 0.000 1.255 145 Y CB -0.708 37.347 38.460 -0.675 0.000 0.991 145 Y HN 0.253 nan 8.280 nan 0.000 0.552 146 G N -1.404 107.258 108.800 -0.231 0.000 2.744 146 G HA2 -0.147 3.813 3.960 0.000 0.000 0.211 146 G HA3 -0.147 3.813 3.960 0.000 0.000 0.211 146 G C 1.634 176.439 174.900 -0.159 0.000 1.143 146 G CA 0.867 45.903 45.100 -0.107 0.000 0.788 146 G HN 0.450 nan 8.290 nan 0.000 0.534 147 S N -0.254 115.208 115.700 -0.396 0.000 2.501 147 S HA 0.270 4.740 4.470 0.000 0.000 0.220 147 S C 0.614 174.994 174.600 -0.367 0.000 0.997 147 S CA -0.636 57.343 58.200 -0.367 0.000 0.919 147 S CB -0.270 62.672 63.200 -0.429 0.000 0.778 147 S HN 0.087 nan 8.310 nan 0.000 0.523 148 F N 2.719 122.517 119.950 -0.254 0.000 2.529 148 F HA 0.328 4.855 4.527 0.000 0.000 0.365 148 F C 1.633 177.377 175.800 -0.094 0.000 1.102 148 F CA -0.444 57.446 58.000 -0.184 0.000 1.271 148 F CB 0.715 39.593 39.000 -0.204 0.000 1.120 148 F HN 0.038 nan 8.300 nan 0.000 0.579 149 K N 1.099 121.571 120.400 0.120 0.000 2.288 149 K HA -0.108 4.212 4.320 0.000 0.000 0.201 149 K C 0.196 176.835 176.600 0.064 0.000 1.048 149 K CA 1.011 57.338 56.287 0.066 0.000 0.956 149 K CB 0.152 32.679 32.500 0.044 0.000 0.746 149 K HN 0.516 nan 8.250 nan 0.000 0.461 150 E N 0.643 120.891 120.200 0.079 0.000 2.256 150 E HA 0.290 4.640 4.350 0.000 0.000 0.243 150 E C -1.453 175.158 176.600 0.018 0.000 0.925 150 E CA -0.390 56.028 56.400 0.030 0.000 0.748 150 E CB 1.078 30.777 29.700 -0.003 0.000 1.206 150 E HN 0.303 nan 8.360 nan 0.000 0.428 151 A N 4.508 127.353 122.820 0.041 0.000 2.587 151 A HA 0.037 4.357 4.320 0.000 0.000 0.235 151 A C 0.074 177.652 177.584 -0.010 0.000 1.044 151 A CA 0.431 52.498 52.037 0.051 0.000 0.754 151 A CB 0.249 19.284 19.000 0.059 0.000 0.968 151 A HN 0.496 nan 8.150 nan 0.000 0.509 152 K N 3.877 124.272 120.400 -0.008 0.000 2.961 152 K HA 0.186 4.506 4.320 0.000 0.000 0.187 152 K C 0.654 177.249 176.600 -0.009 0.000 1.110 152 K CA -0.577 55.679 56.287 -0.051 0.000 0.968 152 K CB 0.307 32.724 32.500 -0.138 0.000 1.287 152 K HN 0.666 nan 8.250 nan 0.000 0.578 153 I N 1.597 122.167 120.570 -0.000 0.000 2.113 153 I HA -0.380 3.790 4.170 0.000 0.000 0.242 153 I C 2.500 178.568 176.117 -0.081 0.000 1.057 153 I CA 1.896 63.183 61.300 -0.021 0.000 1.314 153 I CB -0.866 37.112 38.000 -0.036 0.000 1.022 153 I HN 0.488 nan 8.210 nan 0.000 0.408 154 E N 1.970 122.125 120.200 -0.075 0.000 2.051 154 E HA -0.242 4.108 4.350 0.000 0.000 0.192 154 E C 1.756 178.294 176.600 -0.104 0.000 0.991 154 E CA 1.542 57.893 56.400 -0.083 0.000 0.799 154 E CB -0.819 28.847 29.700 -0.057 0.000 0.748 154 E HN 0.619 nan 8.360 nan 0.000 0.449 155 E N -0.132 120.005 120.200 -0.106 0.000 2.150 155 E HA -0.179 4.171 4.350 0.000 0.000 0.193 155 E C 2.174 178.535 176.600 -0.398 0.000 0.985 155 E CA 1.027 57.358 56.400 -0.115 0.000 0.814 155 E CB -0.327 29.389 29.700 0.027 0.000 0.752 155 E HN 0.357 nan 8.360 nan 0.000 0.466 156 H N 1.643 120.229 119.070 -0.807 0.000 2.290 156 H HA -0.087 4.469 4.556 0.000 0.000 0.298 156 H C 1.993 176.991 175.328 -0.550 0.000 1.087 156 H CA 1.503 56.822 56.048 -1.216 0.000 1.291 156 H CB -0.410 28.964 29.762 -0.647 0.000 1.369 156 H HN 0.088 nan 8.280 nan 0.000 0.492 157 L N -0.210 120.849 121.223 -0.274 0.000 2.046 157 L HA -0.125 4.215 4.340 0.000 0.000 0.208 157 L C 2.990 179.787 176.870 -0.122 0.000 1.077 157 L CA 1.089 55.793 54.840 -0.227 0.000 0.747 157 L CB -0.786 41.153 42.059 -0.201 0.000 0.896 157 L HN 0.332 nan 8.230 nan 0.000 0.432 158 A N 0.229 122.987 122.820 -0.104 0.000 1.902 158 A HA -0.257 4.063 4.320 0.000 0.000 0.217 158 A C 2.369 179.946 177.584 -0.011 0.000 1.181 158 A CA 1.929 53.937 52.037 -0.048 0.000 0.623 158 A CB -0.475 18.506 19.000 -0.033 0.000 0.818 158 A HN 0.280 nan 8.150 nan 0.000 0.443 159 R N -0.050 120.446 120.500 -0.007 0.000 2.075 159 R HA 0.052 4.392 4.340 0.000 0.000 0.232 159 R C 1.913 178.263 176.300 0.083 0.000 1.126 159 R CA 1.435 57.590 56.100 0.091 0.000 0.963 159 R CB -0.894 29.543 30.300 0.229 0.000 0.858 159 R HN 0.510 nan 8.270 nan 0.000 0.435 160 L N 0.231 121.486 121.223 0.053 0.000 2.012 160 L HA -0.196 4.144 4.340 0.000 0.000 0.210 160 L C 2.539 179.411 176.870 0.004 0.000 1.073 160 L CA 2.087 56.954 54.840 0.045 0.000 0.748 160 L CB -0.470 41.594 42.059 0.008 0.000 0.891 160 L HN 0.417 nan 8.230 nan 0.000 0.431 161 E N -0.184 120.009 120.200 -0.012 0.000 2.072 161 E HA -0.214 4.137 4.350 0.000 0.000 0.191 161 E C 2.207 178.806 176.600 -0.001 0.000 0.985 161 E CA 1.022 57.413 56.400 -0.015 0.000 0.801 161 E CB 0.013 29.699 29.700 -0.023 0.000 0.750 161 E HN 0.457 nan 8.360 nan 0.000 0.452 162 A N 0.526 123.356 122.820 0.017 0.000 1.883 162 A HA -0.158 4.163 4.320 0.000 0.000 0.217 162 A C 2.400 180.004 177.584 0.033 0.000 1.186 162 A CA 1.590 53.647 52.037 0.033 0.000 0.624 162 A CB -0.755 18.278 19.000 0.055 0.000 0.822 162 A HN 0.227 nan 8.150 nan 0.000 0.444 163 V N -0.352 119.578 119.914 0.026 0.000 2.307 163 V HA -0.222 3.898 4.120 0.000 0.000 0.245 163 V C 2.747 178.786 176.094 -0.091 0.000 1.045 163 V CA 2.453 64.733 62.300 -0.033 0.000 1.024 163 V CB -1.320 30.445 31.823 -0.097 0.000 0.651 163 V HN 0.609 nan 8.190 nan 0.000 0.449 164 T N -0.475 114.038 114.554 -0.068 0.000 2.684 164 T HA -0.292 4.058 4.350 0.000 0.000 0.267 164 T C 1.971 176.649 174.700 -0.035 0.000 1.036 164 T CA 2.072 64.135 62.100 -0.062 0.000 1.148 164 T CB -0.211 68.633 68.868 -0.040 0.000 0.863 164 T HN 0.424 nan 8.240 nan 0.000 0.436 165 K N 0.681 121.072 120.400 -0.015 0.000 2.057 165 K HA -0.085 4.235 4.320 0.000 0.000 0.206 165 K C 2.405 179.011 176.600 0.011 0.000 1.050 165 K CA 1.308 57.594 56.287 -0.001 0.000 0.935 165 K CB -0.057 32.446 32.500 0.005 0.000 0.715 165 K HN 0.383 nan 8.250 nan 0.000 0.439 166 E N 0.569 120.782 120.200 0.022 0.000 2.077 166 E HA -0.196 4.154 4.350 0.000 0.000 0.193 166 E C 1.908 178.540 176.600 0.053 0.000 0.989 166 E CA 1.296 57.727 56.400 0.050 0.000 0.800 166 E CB -0.024 29.730 29.700 0.089 0.000 0.746 166 E HN 0.336 nan 8.360 nan 0.000 0.452 167 I N 0.844 121.429 120.570 0.025 0.000 2.252 167 I HA -0.247 3.923 4.170 0.000 0.000 0.245 167 I C 2.177 178.307 176.117 0.022 0.000 1.102 167 I CA 1.313 62.630 61.300 0.029 0.000 1.385 167 I CB -0.275 37.702 38.000 -0.039 0.000 1.064 167 I HN 0.148 nan 8.210 nan 0.000 0.414 168 E N 0.251 120.455 120.200 0.006 0.000 2.150 168 E HA -0.180 4.170 4.350 0.000 0.000 0.193 168 E C 2.121 178.729 176.600 0.013 0.000 0.985 168 E CA 1.899 58.303 56.400 0.006 0.000 0.814 168 E CB -0.080 29.618 29.700 -0.002 0.000 0.752 168 E HN 0.617 nan 8.360 nan 0.000 0.466 169 T N -1.834 112.731 114.554 0.018 0.000 2.976 169 T HA -0.054 4.296 4.350 0.000 0.000 0.257 169 T C 2.144 176.860 174.700 0.026 0.000 1.051 169 T CA 1.262 63.375 62.100 0.020 0.000 1.141 169 T CB -0.169 68.712 68.868 0.021 0.000 0.881 169 T HN 0.189 nan 8.240 nan 0.000 0.461 170 T N -2.703 111.873 114.554 0.036 0.000 2.990 170 T HA 0.534 4.884 4.350 0.000 0.000 0.250 170 T C 1.962 176.687 174.700 0.042 0.000 1.041 170 T CA 0.769 62.892 62.100 0.039 0.000 1.010 170 T CB 0.024 68.921 68.868 0.049 0.000 1.003 170 T HN 0.871 nan 8.240 nan 0.000 0.499 171 G N 0.178 109.007 108.800 0.047 0.000 2.234 171 G HA2 -0.182 3.778 3.960 0.000 0.000 0.235 171 G HA3 -0.182 3.778 3.960 0.000 0.000 0.235 171 G C 0.234 175.180 174.900 0.076 0.000 0.997 171 G CA 0.459 45.588 45.100 0.049 0.000 0.623 171 G HN 0.956 nan 8.290 nan 0.000 0.514 172 T N -1.236 113.381 114.554 0.105 0.000 2.618 172 T HA 0.717 5.067 4.350 0.000 0.000 0.293 172 T C -1.585 173.282 174.700 0.278 0.000 1.093 172 T CA 0.517 62.720 62.100 0.172 0.000 1.061 172 T CB 1.418 70.329 68.868 0.072 0.000 1.498 172 T HN 1.615 nan 8.240 nan 0.000 0.494 173 Y N -0.588 119.719 120.300 0.012 0.000 2.689 173 Y HA 0.777 5.327 4.550 0.000 0.000 0.333 173 Y C -1.614 174.301 175.900 0.027 0.000 1.208 173 Y CA -1.223 56.893 58.100 0.028 0.000 1.055 173 Y CB 0.786 39.276 38.460 0.050 0.000 1.304 173 Y HN 0.404 nan 8.280 nan 0.000 0.455 174 Q N 2.196 122.009 119.800 0.022 0.000 2.312 174 Q HA 0.550 4.890 4.340 0.000 0.000 0.263 174 Q C -0.980 175.012 176.000 -0.013 0.000 0.995 174 Q CA -0.796 54.966 55.803 -0.069 0.000 0.853 174 Q CB 2.985 31.730 28.738 0.011 0.000 1.300 174 Q HN 0.848 nan 8.270 nan 0.000 0.448 175 L N 1.176 122.362 121.223 -0.061 0.000 2.421 175 L HA 0.400 4.740 4.340 0.000 0.000 0.263 175 L C 1.035 177.918 176.870 0.022 0.000 1.122 175 L CA -0.582 54.269 54.840 0.018 0.000 0.804 175 L CB 0.914 42.967 42.059 -0.010 0.000 1.150 175 L HN 0.672 nan 8.230 nan 0.000 0.457 176 T N -1.321 113.241 114.554 0.014 0.000 2.849 176 T HA 0.156 4.506 4.350 0.000 0.000 0.284 176 T C 0.897 175.583 174.700 -0.023 0.000 1.004 176 T CA -0.708 61.391 62.100 -0.001 0.000 1.021 176 T CB 1.088 69.949 68.868 -0.011 0.000 1.013 176 T HN 0.475 nan 8.240 nan 0.000 0.527 177 L N 0.787 122.002 121.223 -0.013 0.000 2.042 177 L HA -0.009 4.331 4.340 0.000 0.000 0.210 177 L C 2.085 178.948 176.870 -0.011 0.000 1.076 177 L CA 2.109 56.934 54.840 -0.025 0.000 0.749 177 L CB -1.208 40.839 42.059 -0.020 0.000 0.893 177 L HN 0.943 nan 8.230 nan 0.000 0.432 178 D N -1.066 119.344 120.400 0.016 0.000 2.178 178 D HA -0.190 4.450 4.640 0.000 0.000 0.201 178 D C 2.034 178.369 176.300 0.059 0.000 0.980 178 D CA 1.182 55.229 54.000 0.078 0.000 0.842 178 D CB 0.118 41.017 40.800 0.165 0.000 0.948 178 D HN 0.525 nan 8.370 nan 0.000 0.472 179 E N -0.571 119.535 120.200 -0.157 0.000 2.072 179 E HA -0.133 4.217 4.350 0.000 0.000 0.191 179 E C 1.917 178.618 176.600 0.168 0.000 0.985 179 E CA 0.350 56.623 56.400 -0.212 0.000 0.801 179 E CB -0.006 29.567 29.700 -0.212 0.000 0.750 179 E HN 0.227 nan 8.360 nan 0.000 0.452 180 L N 1.186 122.426 121.223 0.029 0.000 1.994 180 L HA -0.165 4.175 4.340 0.000 0.000 0.208 180 L C 2.025 178.882 176.870 -0.021 0.000 1.071 180 L CA 1.578 56.383 54.840 -0.059 0.000 0.745 180 L CB -0.330 41.642 42.059 -0.145 0.000 0.892 180 L HN 0.124 nan 8.230 nan 0.000 0.431 181 I N -1.077 119.502 120.570 0.015 0.000 2.151 181 I HA -0.357 3.813 4.170 0.000 0.000 0.243 181 I C 2.417 178.600 176.117 0.111 0.000 1.080 181 I CA 1.957 63.271 61.300 0.024 0.000 1.339 181 I CB -0.494 37.523 38.000 0.028 0.000 1.039 181 I HN 0.363 nan 8.210 nan 0.000 0.409 182 F N 1.765 121.763 119.950 0.081 0.000 2.126 182 F HA -0.241 4.286 4.527 0.000 0.000 0.299 182 F C 2.431 178.333 175.800 0.170 0.000 1.096 182 F CA 1.453 59.541 58.000 0.146 0.000 1.255 182 F CB -0.355 38.794 39.000 0.249 0.000 0.997 182 F HN 0.006 nan 8.300 nan 0.000 0.479 183 A N 0.075 122.998 122.820 0.172 0.000 1.902 183 A HA -0.212 4.108 4.320 0.000 0.000 0.217 183 A C 2.295 179.780 177.584 -0.167 0.000 1.181 183 A CA 2.571 54.605 52.037 -0.005 0.000 0.623 183 A CB -1.691 17.270 19.000 -0.065 0.000 0.818 183 A HN 0.560 nan 8.150 nan 0.000 0.443 184 T N -1.702 112.782 114.554 -0.116 0.000 2.788 184 T HA -0.153 4.197 4.350 0.000 0.000 0.268 184 T C 1.801 176.522 174.700 0.036 0.000 1.044 184 T CA 1.701 63.761 62.100 -0.067 0.000 1.139 184 T CB -0.323 68.521 68.868 -0.040 0.000 0.867 184 T HN 0.545 nan 8.240 nan 0.000 0.454 185 K N 0.129 120.557 120.400 0.047 0.000 2.062 185 K HA 0.120 4.440 4.320 0.000 0.000 0.205 185 K C 2.554 179.240 176.600 0.144 0.000 1.051 185 K CA 1.120 57.532 56.287 0.208 0.000 0.941 185 K CB -0.209 32.392 32.500 0.170 0.000 0.719 185 K HN 0.233 nan 8.250 nan 0.000 0.440 186 M N 0.638 120.142 119.600 -0.160 0.000 2.117 186 M HA -0.088 4.392 4.480 0.000 0.000 0.262 186 M C 2.445 178.600 176.300 -0.241 0.000 1.065 186 M CA 1.441 56.558 55.300 -0.305 0.000 1.114 186 M CB -1.065 31.244 32.600 -0.486 0.000 1.361 186 M HN 0.164 nan 8.290 nan 0.000 0.408 187 A N -0.714 121.929 122.820 -0.295 0.000 1.940 187 A HA -0.218 4.102 4.320 0.000 0.000 0.219 187 A C 2.018 179.419 177.584 -0.304 0.000 1.176 187 A CA 1.535 53.250 52.037 -0.536 0.000 0.631 187 A CB -1.104 17.198 19.000 -1.163 0.000 0.814 187 A HN 0.682 nan 8.150 nan 0.000 0.446 188 W N 0.863 122.044 121.300 -0.198 0.000 2.379 188 W HA -0.091 4.569 4.660 0.000 0.000 0.307 188 W C 2.323 178.760 176.519 -0.138 0.000 1.200 188 W CA 1.411 58.717 57.345 -0.064 0.000 1.297 188 W CB -0.719 28.723 29.460 -0.031 0.000 1.140 188 W HN 0.368 nan 8.180 nan 0.000 0.507 189 R N 0.427 120.858 120.500 -0.114 0.000 2.127 189 R HA -0.180 4.160 4.340 0.000 0.000 0.238 189 R C 1.110 177.256 176.300 -0.256 0.000 1.134 189 R CA 1.794 57.656 56.100 -0.396 0.000 0.975 189 R CB -0.537 29.309 30.300 -0.756 0.000 0.865 189 R HN 0.050 nan 8.270 nan 0.000 0.447 190 N N 0.102 118.688 118.700 -0.189 0.000 2.314 190 N HA 0.073 4.813 4.740 0.000 0.000 0.200 190 N C -0.866 174.574 175.510 -0.117 0.000 1.135 190 N CA 0.421 53.399 53.050 -0.121 0.000 0.835 190 N CB 1.134 39.591 38.487 -0.050 0.000 0.989 190 N HN 0.168 nan 8.380 nan 0.000 0.478 191 A N 1.415 124.154 122.820 -0.134 0.000 2.415 191 A HA 0.378 4.698 4.320 0.000 0.000 0.309 191 A C -1.396 176.140 177.584 -0.080 0.000 1.356 191 A CA -1.150 50.778 52.037 -0.182 0.000 0.998 191 A CB 0.595 19.547 19.000 -0.081 0.000 1.145 191 A HN -0.035 nan 8.150 nan 0.000 0.545 192 P HA -0.112 nan 4.420 nan 0.000 0.222 192 P C 1.031 178.305 177.300 -0.044 0.000 1.147 192 P CA 1.078 64.164 63.100 -0.023 0.000 0.790 192 P CB 0.178 31.885 31.700 0.013 0.000 0.780 193 R N -2.040 118.427 120.500 -0.055 0.000 2.317 193 R HA 0.162 4.502 4.340 0.000 0.000 0.208 193 R C 0.275 176.511 176.300 -0.106 0.000 0.914 193 R CA -0.119 55.942 56.100 -0.064 0.000 1.060 193 R CB -0.432 29.864 30.300 -0.007 0.000 1.015 193 R HN 0.187 nan 8.270 nan 0.000 0.498 194 C N 0.922 120.163 119.300 -0.099 0.000 2.285 194 C HA 0.320 4.780 4.460 0.000 0.000 0.335 194 C C 1.738 176.622 174.990 -0.176 0.000 1.267 194 C CA -0.790 58.183 59.018 -0.075 0.000 1.762 194 C CB -0.539 27.240 27.740 0.066 0.000 2.365 194 C HN 0.562 nan 8.230 nan 0.000 0.527 195 I N 4.287 124.729 120.570 -0.212 0.000 3.419 195 I HA 0.182 4.352 4.170 0.000 0.000 0.286 195 I C 1.849 177.971 176.117 0.008 0.000 1.268 195 I CA 1.038 62.162 61.300 -0.293 0.000 1.414 195 I CB 0.088 37.941 38.000 -0.245 0.000 1.074 195 I HN 0.922 nan 8.210 nan 0.000 0.457 196 G N -0.008 108.812 108.800 0.034 0.000 3.314 196 G HA2 0.004 3.964 3.960 0.000 0.000 0.238 196 G HA3 0.004 3.964 3.960 0.000 0.000 0.238 196 G C 1.230 176.131 174.900 0.002 0.000 1.184 196 G CA -0.352 44.785 45.100 0.061 0.000 0.806 196 G HN 0.256 nan 8.290 nan 0.000 0.536 197 R N -0.156 120.278 120.500 -0.110 0.000 2.355 197 R HA 0.071 4.411 4.340 0.000 0.000 0.219 197 R C 2.041 177.840 176.300 -0.834 0.000 1.107 197 R CA 0.336 56.088 56.100 -0.580 0.000 1.021 197 R CB -0.235 29.732 30.300 -0.555 0.000 0.852 197 R HN 0.455 nan 8.270 nan 0.000 0.475 198 I N 0.559 120.846 120.570 -0.472 0.000 2.614 198 I HA -0.235 3.935 4.170 0.000 0.000 0.258 198 I C 1.163 177.197 176.117 -0.138 0.000 1.189 198 I CA 1.197 62.405 61.300 -0.154 0.000 1.462 198 I CB 0.152 38.181 38.000 0.049 0.000 1.092 198 I HN 0.232 nan 8.210 nan 0.000 0.442 199 Q N 0.538 120.166 119.800 -0.288 0.000 2.403 199 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 199 Q C 1.621 177.114 176.000 -0.844 0.000 0.932 199 Q CA 0.324 55.930 55.803 -0.329 0.000 0.945 199 Q CB -0.188 28.514 28.738 -0.060 0.000 1.045 199 Q HN 0.771 nan 8.270 nan 0.000 0.511 200 W N 1.243 121.726 121.300 -1.361 0.000 2.296 200 W HA -0.255 4.405 4.660 0.000 0.000 0.296 200 W C 1.265 177.423 176.519 -0.603 0.000 1.220 200 W CA 1.656 58.051 57.345 -1.583 0.000 1.223 200 W CB -1.314 27.506 29.460 -1.067 0.000 1.139 200 W HN 0.186 nan 8.180 nan 0.000 0.534 201 S N -0.306 114.598 115.700 -1.327 0.000 2.558 201 S HA -0.013 4.457 4.470 0.000 0.000 0.217 201 S C 0.707 175.053 174.600 -0.423 0.000 0.975 201 S CA 0.166 57.737 58.200 -1.047 0.000 0.912 201 S CB -0.878 61.528 63.200 -1.324 0.000 0.776 201 S HN 0.408 nan 8.310 nan 0.000 0.526 202 N N 0.793 119.344 118.700 -0.248 0.000 2.801 202 N HA 0.448 5.188 4.740 0.000 0.000 0.235 202 N C -1.554 174.044 175.510 0.147 0.000 1.069 202 N CA -0.410 52.620 53.050 -0.033 0.000 0.946 202 N CB 0.426 38.918 38.487 0.008 0.000 1.212 202 N HN 0.290 nan 8.380 nan 0.000 0.509 203 L N 2.589 123.859 121.223 0.079 0.000 2.543 203 L HA 0.298 4.638 4.340 0.000 0.000 0.265 203 L C -1.104 175.708 176.870 -0.097 0.000 0.945 203 L CA -0.587 54.284 54.840 0.052 0.000 0.869 203 L CB 1.881 44.023 42.059 0.138 0.000 1.294 203 L HN 0.372 nan 8.230 nan 0.000 0.405 204 Q N 2.907 122.594 119.800 -0.189 0.000 2.286 204 Q HA 0.598 4.939 4.340 0.000 0.000 0.257 204 Q C -1.591 174.024 176.000 -0.641 0.000 0.941 204 Q CA -0.058 55.465 55.803 -0.465 0.000 0.912 204 Q CB 1.432 29.745 28.738 -0.710 0.000 1.192 204 Q HN 0.535 nan 8.270 nan 0.000 0.410 205 V N 5.878 125.405 119.914 -0.644 0.000 2.384 205 V HA 0.422 4.542 4.120 0.000 0.000 0.287 205 V C -0.901 174.786 176.094 -0.679 0.000 1.020 205 V CA -0.581 61.392 62.300 -0.545 0.000 0.850 205 V CB 0.697 32.341 31.823 -0.299 0.000 0.987 205 V HN 0.663 nan 8.190 nan 0.000 0.436 206 F N 2.701 122.472 119.950 -0.298 0.000 2.361 206 F HA 0.388 4.915 4.527 0.000 0.000 0.364 206 F C 0.428 176.033 175.800 -0.327 0.000 1.120 206 F CA -1.102 56.720 58.000 -0.296 0.000 1.102 206 F CB 1.086 39.906 39.000 -0.300 0.000 1.183 206 F HN 0.431 nan 8.300 nan 0.000 0.476 207 D N 3.277 123.607 120.400 -0.117 0.000 2.393 207 D HA 0.406 5.046 4.640 0.000 0.000 0.232 207 D C 0.086 176.226 176.300 -0.266 0.000 1.192 207 D CA 0.060 53.944 54.000 -0.194 0.000 0.882 207 D CB 1.025 41.747 40.800 -0.130 0.000 1.038 207 D HN 0.593 nan 8.370 nan 0.000 0.499 208 A N 4.536 127.073 122.820 -0.471 0.000 2.701 208 A HA 0.177 4.497 4.320 0.000 0.000 0.297 208 A C 1.545 178.902 177.584 -0.378 0.000 1.197 208 A CA -0.425 51.214 52.037 -0.663 0.000 0.963 208 A CB 0.016 18.168 19.000 -1.412 0.000 1.175 208 A HN 0.537 nan 8.150 nan 0.000 0.531 209 R N 0.425 120.789 120.500 -0.228 0.000 2.328 209 R HA -0.098 4.242 4.340 0.000 0.000 0.207 209 R C 1.207 177.451 176.300 -0.093 0.000 1.056 209 R CA 1.425 57.448 56.100 -0.129 0.000 1.016 209 R CB -0.234 30.038 30.300 -0.046 0.000 0.872 209 R HN 0.901 nan 8.270 nan 0.000 0.471 210 N N -1.161 117.501 118.700 -0.062 0.000 2.270 210 N HA 0.007 4.747 4.740 0.000 0.000 0.198 210 N C 0.305 175.853 175.510 0.064 0.000 1.117 210 N CA -0.502 52.552 53.050 0.007 0.000 0.845 210 N CB 0.255 38.758 38.487 0.028 0.000 0.980 210 N HN -0.031 nan 8.380 nan 0.000 0.486 211 C N 0.683 120.016 119.300 0.055 0.000 2.700 211 C HA 0.304 4.764 4.460 0.000 0.000 0.397 211 C C 1.728 176.890 174.990 0.286 0.000 1.301 211 C CA 0.581 59.724 59.018 0.209 0.000 2.219 211 C CB 0.696 28.611 27.740 0.292 0.000 2.699 211 C HN 0.694 nan 8.230 nan 0.000 0.669 212 S N 0.453 116.386 115.700 0.389 0.000 2.590 212 S HA 0.166 4.636 4.470 0.000 0.000 0.281 212 S C 0.164 174.935 174.600 0.284 0.000 1.068 212 S CA 0.469 58.914 58.200 0.408 0.000 1.193 212 S CB -0.325 63.019 63.200 0.240 0.000 1.040 212 S HN 1.028 nan 8.310 nan 0.000 0.544 213 T N -0.677 114.015 114.554 0.231 0.000 2.940 213 T HA 0.859 5.209 4.350 0.000 0.000 0.288 213 T C 1.302 176.075 174.700 0.122 0.000 1.033 213 T CA -0.178 62.004 62.100 0.136 0.000 1.033 213 T CB 1.528 70.466 68.868 0.117 0.000 1.079 213 T HN 0.383 nan 8.240 nan 0.000 0.496 214 A N 0.658 123.527 122.820 0.081 0.000 1.933 214 A HA -0.095 4.225 4.320 0.000 0.000 0.218 214 A C 2.309 179.860 177.584 -0.054 0.000 1.175 214 A CA 2.048 54.129 52.037 0.072 0.000 0.628 214 A CB -1.173 17.964 19.000 0.228 0.000 0.814 214 A HN 0.899 nan 8.150 nan 0.000 0.444 215 Q N 0.260 120.106 119.800 0.076 0.000 2.124 215 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 215 Q C 1.747 177.752 176.000 0.007 0.000 0.977 215 Q CA 2.267 58.079 55.803 0.016 0.000 0.850 215 Q CB -0.375 28.460 28.738 0.161 0.000 0.901 215 Q HN 0.756 nan 8.270 nan 0.000 0.429 216 E N -0.581 119.660 120.200 0.069 0.000 2.106 216 E HA -0.150 4.200 4.350 0.000 0.000 0.192 216 E C 2.031 178.744 176.600 0.188 0.000 0.984 216 E CA 1.269 57.731 56.400 0.103 0.000 0.806 216 E CB -0.127 29.689 29.700 0.193 0.000 0.750 216 E HN 0.456 nan 8.360 nan 0.000 0.458 217 M N 0.022 119.736 119.600 0.190 0.000 2.086 217 M HA -0.164 4.316 4.480 0.000 0.000 0.261 217 M C 2.216 178.581 176.300 0.107 0.000 1.067 217 M CA 1.293 56.707 55.300 0.189 0.000 1.116 217 M CB -0.297 32.218 32.600 -0.140 0.000 1.348 217 M HN 0.121 nan 8.290 nan 0.000 0.407 218 F N 1.394 121.155 119.950 -0.314 0.000 2.126 218 F HA -0.280 4.247 4.527 0.000 0.000 0.299 218 F C 2.268 177.950 175.800 -0.196 0.000 1.096 218 F CA 1.878 59.625 58.000 -0.421 0.000 1.255 218 F CB -0.460 37.951 39.000 -0.983 0.000 0.997 218 F HN 0.180 nan 8.300 nan 0.000 0.479 219 Q N -1.178 118.462 119.800 -0.267 0.000 2.119 219 Q HA -0.195 4.145 4.340 0.000 0.000 0.201 219 Q C 2.187 177.999 176.000 -0.314 0.000 0.972 219 Q CA 1.480 57.067 55.803 -0.360 0.000 0.847 219 Q CB -0.394 28.188 28.738 -0.260 0.000 0.903 219 Q HN 0.528 nan 8.270 nan 0.000 0.433 220 H N 0.251 119.272 119.070 -0.082 0.000 2.357 220 H HA -0.042 4.514 4.556 0.000 0.000 0.301 220 H C 2.128 177.402 175.328 -0.089 0.000 1.082 220 H CA 1.124 57.126 56.048 -0.076 0.000 1.342 220 H CB 0.006 29.806 29.762 0.064 0.000 1.389 220 H HN 0.246 nan 8.280 nan 0.000 0.511 221 I N -0.054 120.581 120.570 0.108 0.000 2.286 221 I HA -0.283 3.887 4.170 0.000 0.000 0.248 221 I C 2.613 178.659 176.117 -0.117 0.000 1.115 221 I CA 0.728 62.041 61.300 0.021 0.000 1.392 221 I CB -0.226 37.786 38.000 0.020 0.000 1.065 221 I HN 0.215 nan 8.210 nan 0.000 0.418 222 C N 0.264 119.395 119.300 -0.282 0.000 2.446 222 C HA -0.149 4.311 4.460 0.000 0.000 0.277 222 C C 2.985 177.865 174.990 -0.183 0.000 1.275 222 C CA 0.902 59.740 59.018 -0.300 0.000 1.727 222 C CB -1.130 26.310 27.740 -0.501 0.000 2.010 222 C HN 0.479 nan 8.230 nan 0.000 0.486 223 R N 0.063 120.435 120.500 -0.215 0.000 2.081 223 R HA -0.188 4.152 4.340 0.000 0.000 0.235 223 R C 2.167 178.332 176.300 -0.225 0.000 1.131 223 R CA 2.052 58.007 56.100 -0.242 0.000 0.960 223 R CB -0.672 29.412 30.300 -0.360 0.000 0.856 223 R HN 0.777 nan 8.270 nan 0.000 0.436 224 H N -0.071 118.793 119.070 -0.342 0.000 2.293 224 H HA -0.095 4.461 4.556 0.000 0.000 0.300 224 H C 2.100 177.447 175.328 0.031 0.000 1.082 224 H CA 2.250 58.192 56.048 -0.177 0.000 1.308 224 H CB -0.055 29.664 29.762 -0.073 0.000 1.375 224 H HN 0.199 nan 8.280 nan 0.000 0.495 225 I N 0.486 121.170 120.570 0.190 0.000 2.194 225 I HA -0.305 3.865 4.170 0.000 0.000 0.246 225 I C 2.625 178.813 176.117 0.118 0.000 1.093 225 I CA 1.050 62.423 61.300 0.121 0.000 1.355 225 I CB -0.249 37.752 38.000 0.001 0.000 1.046 225 I HN 0.400 nan 8.210 nan 0.000 0.413 226 L N -0.328 120.938 121.223 0.071 0.000 2.017 226 L HA -0.283 4.057 4.340 0.000 0.000 0.208 226 L C 2.730 179.661 176.870 0.102 0.000 1.073 226 L CA 1.710 56.584 54.840 0.057 0.000 0.745 226 L CB -0.450 41.618 42.059 0.014 0.000 0.894 226 L HN 0.255 nan 8.230 nan 0.000 0.432 227 Y N 0.241 120.565 120.300 0.040 0.000 2.114 227 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 227 Y C 2.399 178.371 175.900 0.119 0.000 1.143 227 Y CA 1.854 60.012 58.100 0.097 0.000 1.135 227 Y CB -0.391 38.187 38.460 0.197 0.000 0.980 227 Y HN 0.212 nan 8.280 nan 0.000 0.499 228 A N -0.434 122.571 122.820 0.308 0.000 1.902 228 A HA -0.190 4.130 4.320 0.000 0.000 0.217 228 A C 2.199 179.841 177.584 0.096 0.000 1.181 228 A CA 2.356 54.528 52.037 0.225 0.000 0.623 228 A CB -1.383 17.834 19.000 0.362 0.000 0.818 228 A HN 0.550 nan 8.150 nan 0.000 0.443 229 T N -0.189 114.422 114.554 0.095 0.000 2.708 229 T HA -0.134 4.216 4.350 0.000 0.000 0.266 229 T C 1.152 175.861 174.700 0.016 0.000 1.037 229 T CA 1.363 63.507 62.100 0.073 0.000 1.146 229 T CB -0.461 68.448 68.868 0.068 0.000 0.865 229 T HN 0.670 nan 8.240 nan 0.000 0.435 230 N N 1.482 120.163 118.700 -0.032 0.000 2.708 230 N HA -0.264 4.476 4.740 0.000 0.000 0.251 230 N C -0.105 175.383 175.510 -0.036 0.000 1.017 230 N CA 0.997 54.004 53.050 -0.072 0.000 0.742 230 N CB -1.936 36.458 38.487 -0.154 0.000 0.943 230 N HN 0.459 nan 8.380 nan 0.000 0.539 231 N N -1.371 117.321 118.700 -0.014 0.000 2.735 231 N HA -0.188 4.552 4.740 0.000 0.000 0.248 231 N C 0.991 176.494 175.510 -0.012 0.000 1.083 231 N CA 2.435 55.478 53.050 -0.012 0.000 0.703 231 N CB -1.264 37.213 38.487 -0.018 0.000 1.005 231 N HN 1.317 nan 8.380 nan 0.000 0.550 232 G N -0.946 107.857 108.800 0.005 0.000 2.258 232 G HA2 -0.338 3.622 3.960 0.000 0.000 0.233 232 G HA3 -0.338 3.622 3.960 0.000 0.000 0.233 232 G C 0.074 174.983 174.900 0.014 0.000 1.006 232 G CA 0.204 45.310 45.100 0.011 0.000 0.620 232 G HN 0.712 nan 8.290 nan 0.000 0.511 233 N N 2.048 120.742 118.700 -0.010 0.000 3.034 233 N HA 0.337 5.077 4.740 0.000 0.000 0.265 233 N C 0.821 176.330 175.510 -0.002 0.000 1.166 233 N CA -0.588 52.444 53.050 -0.031 0.000 1.081 233 N CB -0.412 38.045 38.487 -0.049 0.000 1.378 233 N HN 0.329 nan 8.380 nan 0.000 0.520 234 I N 1.787 122.394 120.570 0.061 0.000 2.826 234 I HA -0.077 4.093 4.170 0.000 0.000 0.295 234 I C 0.803 177.067 176.117 0.244 0.000 1.213 234 I CA 0.721 62.126 61.300 0.176 0.000 1.436 234 I CB -0.286 37.909 38.000 0.325 0.000 1.348 234 I HN 0.277 nan 8.210 nan 0.000 0.570 235 R N 3.907 124.521 120.500 0.189 0.000 2.513 235 R HA 0.384 4.724 4.340 0.000 0.000 0.301 235 R C -0.408 176.034 176.300 0.236 0.000 0.968 235 R CA -0.653 55.568 56.100 0.202 0.000 0.872 235 R CB 1.930 32.208 30.300 -0.037 0.000 1.177 235 R HN 0.552 nan 8.270 nan 0.000 0.444 236 S N 1.523 117.337 115.700 0.191 0.000 2.549 236 S HA 0.471 4.941 4.470 0.000 0.000 0.283 236 S C -0.243 174.379 174.600 0.036 0.000 1.320 236 S CA -0.179 58.031 58.200 0.016 0.000 1.058 236 S CB 1.205 64.321 63.200 -0.141 0.000 0.882 236 S HN 0.704 nan 8.310 nan 0.000 0.498 237 A N 2.702 125.508 122.820 -0.023 0.000 2.602 237 A HA 0.869 5.189 4.320 0.000 0.000 0.290 237 A C -1.310 176.209 177.584 -0.110 0.000 1.114 237 A CA -0.678 51.255 52.037 -0.172 0.000 0.683 237 A CB 1.216 20.057 19.000 -0.265 0.000 1.281 237 A HN 0.797 nan 8.150 nan 0.000 0.416 238 I N 0.027 120.485 120.570 -0.186 0.000 2.775 238 I HA 0.583 4.753 4.170 0.000 0.000 0.295 238 I C -1.344 174.799 176.117 0.043 0.000 1.287 238 I CA -0.099 61.254 61.300 0.087 0.000 1.029 238 I CB 2.420 40.421 38.000 0.001 0.000 1.282 238 I HN 0.617 nan 8.210 nan 0.000 0.426 239 T N 6.142 120.805 114.554 0.183 0.000 2.786 239 T HA 0.453 4.803 4.350 0.000 0.000 0.283 239 T C -0.723 173.818 174.700 -0.265 0.000 0.992 239 T CA -0.377 61.699 62.100 -0.040 0.000 0.954 239 T CB 1.592 70.445 68.868 -0.026 0.000 0.934 239 T HN 0.256 nan 8.240 nan 0.000 0.440 240 V N 5.048 124.728 119.914 -0.390 0.000 2.333 240 V HA 0.444 4.564 4.120 0.000 0.000 0.274 240 V C -0.311 175.505 176.094 -0.464 0.000 1.028 240 V CA -0.710 61.369 62.300 -0.368 0.000 0.851 240 V CB -0.133 31.433 31.823 -0.428 0.000 1.000 240 V HN 0.753 nan 8.190 nan 0.000 0.456 241 F N 5.201 125.100 119.950 -0.086 0.000 2.362 241 F HA 0.468 4.995 4.527 0.000 0.000 0.311 241 F C -1.742 173.960 175.800 -0.164 0.000 1.161 241 F CA -2.383 55.495 58.000 -0.203 0.000 1.085 241 F CB 0.455 39.348 39.000 -0.177 0.000 1.311 241 F HN 0.303 nan 8.300 nan 0.000 0.524 242 P HA -0.059 nan 4.420 nan 0.000 0.263 242 P C -1.165 176.117 177.300 -0.030 0.000 1.175 242 P CA 0.032 63.006 63.100 -0.210 0.000 0.761 242 P CB 0.199 31.598 31.700 -0.502 0.000 0.794 243 Q N 3.123 122.855 119.800 -0.115 0.000 2.394 243 Q HA 0.136 4.476 4.340 0.000 0.000 0.248 243 Q C 0.157 176.022 176.000 -0.225 0.000 0.992 243 Q CA -0.657 54.837 55.803 -0.516 0.000 0.888 243 Q CB 0.756 28.907 28.738 -0.978 0.000 1.257 243 Q HN 0.331 nan 8.270 nan 0.000 0.462 244 R N 1.280 121.654 120.500 -0.210 0.000 2.522 244 R HA -0.024 4.316 4.340 0.000 0.000 0.284 244 R C 0.190 176.455 176.300 -0.060 0.000 1.032 244 R CA 0.813 56.879 56.100 -0.056 0.000 1.049 244 R CB 0.526 30.795 30.300 -0.050 0.000 0.956 244 R HN 0.958 nan 8.270 nan 0.000 0.422 245 S N 2.419 118.131 115.700 0.020 0.000 2.612 245 S HA -0.045 4.425 4.470 0.000 0.000 0.193 245 S C 0.822 175.444 174.600 0.037 0.000 0.898 245 S CA 0.349 58.557 58.200 0.014 0.000 0.872 245 S CB -0.045 63.168 63.200 0.020 0.000 0.843 245 S HN 0.831 nan 8.310 nan 0.000 0.611 246 D N -0.114 120.340 120.400 0.091 0.000 2.398 246 D HA 0.319 4.959 4.640 0.000 0.000 0.210 246 D C 1.341 177.685 176.300 0.072 0.000 1.094 246 D CA 0.624 54.675 54.000 0.085 0.000 0.839 246 D CB -0.067 40.803 40.800 0.118 0.000 0.963 246 D HN 0.836 nan 8.370 nan 0.000 0.506 247 G N 0.921 109.767 108.800 0.077 0.000 2.176 247 G HA2 -0.347 3.613 3.960 0.000 0.000 0.253 247 G HA3 -0.347 3.613 3.960 0.000 0.000 0.253 247 G C 1.002 175.917 174.900 0.025 0.000 0.979 247 G CA 0.464 45.591 45.100 0.044 0.000 0.641 247 G HN 0.449 nan 8.290 nan 0.000 0.530 248 K N -0.747 119.673 120.400 0.033 0.000 2.360 248 K HA 0.235 4.555 4.320 0.000 0.000 0.196 248 K C 0.631 177.048 176.600 -0.306 0.000 1.049 248 K CA 0.378 56.587 56.287 -0.129 0.000 1.049 248 K CB 0.362 32.754 32.500 -0.181 0.000 0.881 248 K HN 0.514 nan 8.250 nan 0.000 0.542 249 H N 0.652 119.741 119.070 0.032 0.000 2.502 249 H HA 0.189 4.745 4.556 0.000 0.000 0.268 249 H C -1.032 174.338 175.328 0.071 0.000 1.177 249 H CA -0.721 55.346 56.048 0.032 0.000 0.961 249 H CB 0.133 29.933 29.762 0.062 0.000 1.737 249 H HN -0.022 nan 8.280 nan 0.000 0.569 250 D N 0.420 120.892 120.400 0.121 0.000 2.414 250 D HA 0.025 4.665 4.640 0.000 0.000 0.242 250 D C -0.065 176.312 176.300 0.128 0.000 1.129 250 D CA 0.310 54.411 54.000 0.168 0.000 0.885 250 D CB 0.643 41.507 40.800 0.106 0.000 1.198 250 D HN 0.134 nan 8.370 nan 0.000 0.437 251 F N 2.110 122.100 119.950 0.067 0.000 2.408 251 F HA 0.387 4.914 4.527 0.000 0.000 0.344 251 F C 0.891 176.710 175.800 0.031 0.000 1.112 251 F CA -0.326 57.689 58.000 0.025 0.000 1.096 251 F CB 0.895 39.906 39.000 0.018 0.000 1.129 251 F HN -0.148 nan 8.300 nan 0.000 0.486 252 R N 3.504 124.090 120.500 0.144 0.000 2.651 252 R HA 0.511 4.851 4.340 0.000 0.000 0.278 252 R C -1.792 174.634 176.300 0.211 0.000 1.010 252 R CA -1.101 55.106 56.100 0.179 0.000 0.896 252 R CB 2.250 32.676 30.300 0.210 0.000 1.211 252 R HN 0.512 nan 8.270 nan 0.000 0.456 253 L N 1.959 123.296 121.223 0.190 0.000 2.280 253 L HA 0.353 4.693 4.340 0.000 0.000 0.287 253 L C 0.561 177.635 176.870 0.339 0.000 1.023 253 L CA -0.148 54.809 54.840 0.196 0.000 0.819 253 L CB 0.937 43.041 42.059 0.075 0.000 1.212 253 L HN 0.582 nan 8.230 nan 0.000 0.420 254 W N 0.733 122.100 121.300 0.112 0.000 2.519 254 W HA 0.018 4.678 4.660 0.000 0.000 0.266 254 W C 0.766 177.404 176.519 0.199 0.000 1.253 254 W CA -0.419 57.086 57.345 0.267 0.000 1.274 254 W CB -0.869 28.851 29.460 0.433 0.000 1.114 254 W HN 0.475 nan 8.180 nan 0.000 0.596 255 N N -0.422 118.418 118.700 0.233 0.000 2.453 255 N HA 0.014 4.754 4.740 0.000 0.000 0.253 255 N C 1.132 176.516 175.510 -0.210 0.000 1.252 255 N CA 0.497 53.412 53.050 -0.225 0.000 0.917 255 N CB 0.733 39.157 38.487 -0.104 0.000 1.117 255 N HN -0.290 nan 8.380 nan 0.000 0.442 256 S N 0.185 115.693 115.700 -0.321 0.000 2.377 256 S HA -0.007 4.463 4.470 0.000 0.000 0.223 256 S C 0.162 174.655 174.600 -0.179 0.000 1.030 256 S CA 1.045 59.132 58.200 -0.188 0.000 0.970 256 S CB 0.054 63.159 63.200 -0.157 0.000 0.830 256 S HN 0.555 nan 8.310 nan 0.000 0.473 257 Q N -0.755 118.926 119.800 -0.198 0.000 2.451 257 Q HA 0.486 4.826 4.340 0.000 0.000 0.281 257 Q C 0.186 176.058 176.000 -0.214 0.000 1.099 257 Q CA -0.614 55.071 55.803 -0.198 0.000 0.806 257 Q CB 0.931 29.590 28.738 -0.131 0.000 1.419 257 Q HN -0.065 nan 8.270 nan 0.000 0.427 258 L N 0.354 121.440 121.223 -0.227 0.000 2.017 258 L HA 0.051 4.391 4.340 0.000 0.000 0.208 258 L C 0.252 176.971 176.870 -0.251 0.000 1.073 258 L CA 1.669 56.383 54.840 -0.210 0.000 0.745 258 L CB 0.098 42.022 42.059 -0.224 0.000 0.894 258 L HN 0.577 nan 8.230 nan 0.000 0.432 259 I N -0.538 119.808 120.570 -0.374 0.000 2.404 259 I HA 0.478 4.648 4.170 0.000 0.000 0.293 259 I C -0.215 175.314 176.117 -0.979 0.000 0.992 259 I CA -0.512 60.385 61.300 -0.672 0.000 1.149 259 I CB 1.388 38.884 38.000 -0.841 0.000 1.315 259 I HN 0.098 nan 8.210 nan 0.000 0.446 260 R N 4.416 124.401 120.500 -0.859 0.000 2.644 260 R HA 0.439 4.779 4.340 0.000 0.000 0.257 260 R C -1.950 174.146 176.300 -0.340 0.000 1.082 260 R CA -0.627 55.128 56.100 -0.575 0.000 0.927 260 R CB 0.989 31.149 30.300 -0.234 0.000 1.258 260 R HN 0.297 nan 8.270 nan 0.000 0.459 261 Y N 1.447 121.749 120.300 0.003 0.000 2.307 261 Y HA 0.661 5.211 4.550 0.000 0.000 0.324 261 Y C 0.932 176.855 175.900 0.039 0.000 1.238 261 Y CA -0.265 57.881 58.100 0.076 0.000 1.280 261 Y CB 1.295 39.896 38.460 0.236 0.000 1.248 261 Y HN 0.734 nan 8.280 nan 0.000 0.508 262 A N 1.088 124.009 122.820 0.168 0.000 2.304 262 A HA 0.716 5.036 4.320 0.000 0.000 0.271 262 A C 0.343 177.779 177.584 -0.246 0.000 1.091 262 A CA 0.118 52.084 52.037 -0.117 0.000 0.812 262 A CB 0.019 18.883 19.000 -0.228 0.000 1.056 262 A HN 0.894 nan 8.150 nan 0.000 0.489 263 G N -0.340 108.222 108.800 -0.396 0.000 2.590 263 G HA2 0.585 4.545 3.960 0.000 0.000 0.310 263 G HA3 0.585 4.545 3.960 0.000 0.000 0.310 263 G C -1.380 173.278 174.900 -0.403 0.000 1.347 263 G CA -0.271 44.647 45.100 -0.303 0.000 0.963 263 G HN 0.526 nan 8.290 nan 0.000 0.494 264 Y N 0.600 120.926 120.300 0.044 0.000 2.409 264 Y HA 0.444 4.994 4.550 0.000 0.000 0.343 264 Y C 0.290 176.236 175.900 0.077 0.000 0.973 264 Y CA -1.099 57.046 58.100 0.074 0.000 1.064 264 Y CB 2.461 40.996 38.460 0.125 0.000 1.207 264 Y HN 0.256 nan 8.280 nan 0.000 0.452 265 Q N 3.949 123.893 119.800 0.240 0.000 2.441 265 Q HA 0.269 4.609 4.340 0.000 0.000 0.234 265 Q C -0.573 175.522 176.000 0.159 0.000 1.078 265 Q CA -0.343 55.548 55.803 0.148 0.000 0.907 265 Q CB 0.601 29.401 28.738 0.103 0.000 1.269 265 Q HN 0.647 nan 8.270 nan 0.000 0.502 266 M N 3.926 123.603 119.600 0.128 0.000 2.207 266 M HA 0.118 4.598 4.480 0.000 0.000 0.311 266 M C -1.224 175.090 176.300 0.024 0.000 1.127 266 M CA -2.140 53.203 55.300 0.071 0.000 1.181 266 M CB -0.739 31.886 32.600 0.042 0.000 1.409 266 M HN 0.175 nan 8.290 nan 0.000 0.461 267 P HA -0.166 nan 4.420 nan 0.000 0.215 267 P C 0.474 177.763 177.300 -0.019 0.000 1.153 267 P CA 1.376 64.458 63.100 -0.030 0.000 0.853 267 P CB -0.058 31.601 31.700 -0.067 0.000 0.788 268 D N -1.692 118.696 120.400 -0.020 0.000 2.371 268 D HA 0.013 4.653 4.640 0.000 0.000 0.234 268 D C 1.444 177.743 176.300 -0.002 0.000 1.049 268 D CA 0.917 54.908 54.000 -0.014 0.000 0.907 268 D CB -1.067 39.722 40.800 -0.018 0.000 0.891 268 D HN 0.292 nan 8.370 nan 0.000 0.531 269 G N -0.056 108.748 108.800 0.007 0.000 2.241 269 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 269 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 269 G C 0.573 175.485 174.900 0.020 0.000 0.998 269 G CA 0.539 45.648 45.100 0.014 0.000 0.621 269 G HN 0.822 nan 8.290 nan 0.000 0.519 270 T N 0.055 114.621 114.554 0.019 0.000 2.868 270 T HA 0.650 5.000 4.350 0.000 0.000 0.292 270 T C 0.450 175.173 174.700 0.038 0.000 1.028 270 T CA -0.530 61.583 62.100 0.023 0.000 1.059 270 T CB 1.677 70.555 68.868 0.016 0.000 0.991 270 T HN 0.394 nan 8.240 nan 0.000 0.531 271 I N 1.883 122.471 120.570 0.031 0.000 2.353 271 I HA 0.449 4.619 4.170 0.000 0.000 0.293 271 I C 0.521 176.656 176.117 0.031 0.000 0.992 271 I CA -0.577 60.745 61.300 0.037 0.000 1.268 271 I CB 1.351 39.355 38.000 0.007 0.000 1.387 271 I HN 0.803 nan 8.210 nan 0.000 0.478 272 R N 3.304 123.853 120.500 0.082 0.000 2.637 272 R HA 0.638 4.978 4.340 0.000 0.000 0.291 272 R C 0.351 176.682 176.300 0.052 0.000 0.963 272 R CA 0.301 56.452 56.100 0.085 0.000 0.901 272 R CB 1.699 32.105 30.300 0.176 0.000 1.160 272 R HN 0.893 nan 8.270 nan 0.000 0.457 273 G N 2.628 111.386 108.800 -0.070 0.000 2.498 273 G HA2 -0.279 3.681 3.960 0.000 0.000 0.245 273 G HA3 -0.279 3.681 3.960 0.000 0.000 0.245 273 G C -1.014 173.629 174.900 -0.429 0.000 1.204 273 G CA 0.119 45.136 45.100 -0.138 0.000 0.933 273 G HN 0.663 nan 8.290 nan 0.000 0.574 274 D N 1.901 122.179 120.400 -0.202 0.000 2.393 274 D HA 0.569 5.209 4.640 0.000 0.000 0.232 274 D C 1.539 177.772 176.300 -0.111 0.000 1.192 274 D CA 0.790 54.672 54.000 -0.197 0.000 0.882 274 D CB 0.719 41.672 40.800 0.256 0.000 1.038 274 D HN 0.899 nan 8.370 nan 0.000 0.499 275 A N 3.713 126.442 122.820 -0.151 0.000 2.084 275 A HA -0.140 4.180 4.320 0.000 0.000 0.221 275 A C 1.994 179.579 177.584 0.001 0.000 1.161 275 A CA 1.776 53.778 52.037 -0.058 0.000 0.653 275 A CB -0.171 18.800 19.000 -0.048 0.000 0.802 275 A HN 0.598 nan 8.150 nan 0.000 0.457 276 A N -0.599 122.243 122.820 0.036 0.000 2.119 276 A HA 0.093 4.413 4.320 0.000 0.000 0.216 276 A C 1.888 179.509 177.584 0.063 0.000 1.152 276 A CA 1.729 53.805 52.037 0.065 0.000 0.708 276 A CB -0.701 18.360 19.000 0.101 0.000 0.805 276 A HN 0.778 nan 8.150 nan 0.000 0.460 277 T N -2.951 111.635 114.554 0.053 0.000 3.243 277 T HA 0.435 4.785 4.350 0.000 0.000 0.264 277 T C 1.226 175.938 174.700 0.021 0.000 1.000 277 T CA -0.174 61.960 62.100 0.056 0.000 0.901 277 T CB -0.346 68.562 68.868 0.068 0.000 1.083 277 T HN 0.209 nan 8.240 nan 0.000 0.559 278 L N 0.718 121.944 121.223 0.004 0.000 1.989 278 L HA -0.111 4.229 4.340 0.000 0.000 0.211 278 L C 2.838 179.698 176.870 -0.016 0.000 1.071 278 L CA 1.913 56.745 54.840 -0.014 0.000 0.749 278 L CB -0.398 41.664 42.059 0.005 0.000 0.890 278 L HN 0.393 nan 8.230 nan 0.000 0.431 279 E N -0.640 119.557 120.200 -0.006 0.000 2.051 279 E HA -0.267 4.083 4.350 0.000 0.000 0.192 279 E C 2.015 178.551 176.600 -0.107 0.000 0.991 279 E CA 1.494 57.864 56.400 -0.050 0.000 0.799 279 E CB -0.251 29.423 29.700 -0.044 0.000 0.748 279 E HN 0.333 nan 8.360 nan 0.000 0.449 280 F N 1.652 121.468 119.950 -0.224 0.000 2.171 280 F HA -0.181 4.346 4.527 0.000 0.000 0.300 280 F C 2.251 177.929 175.800 -0.203 0.000 1.090 280 F CA 1.455 59.293 58.000 -0.271 0.000 1.293 280 F CB -0.248 38.624 39.000 -0.213 0.000 1.013 280 F HN -0.101 nan 8.300 nan 0.000 0.486 281 T N -0.367 114.120 114.554 -0.113 0.000 2.708 281 T HA -0.253 4.097 4.350 0.000 0.000 0.266 281 T C 1.759 176.383 174.700 -0.127 0.000 1.037 281 T CA 1.584 63.578 62.100 -0.176 0.000 1.146 281 T CB -0.345 68.420 68.868 -0.172 0.000 0.865 281 T HN 0.212 nan 8.240 nan 0.000 0.435 282 Q N 0.863 120.603 119.800 -0.099 0.000 2.096 282 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 282 Q C 2.129 178.054 176.000 -0.126 0.000 0.982 282 Q CA 1.279 57.045 55.803 -0.062 0.000 0.850 282 Q CB -0.825 27.882 28.738 -0.051 0.000 0.901 282 Q HN 0.434 nan 8.270 nan 0.000 0.422 283 L N -0.344 120.729 121.223 -0.250 0.000 2.042 283 L HA -0.185 4.155 4.340 0.000 0.000 0.210 283 L C 2.128 178.825 176.870 -0.287 0.000 1.076 283 L CA 1.897 56.563 54.840 -0.290 0.000 0.749 283 L CB -0.993 40.803 42.059 -0.438 0.000 0.893 283 L HN 0.399 nan 8.230 nan 0.000 0.432 284 C N -0.461 118.606 119.300 -0.389 0.000 2.425 284 C HA -0.109 4.352 4.460 0.000 0.000 0.277 284 C C 2.715 177.724 174.990 0.031 0.000 1.280 284 C CA 0.831 59.684 59.018 -0.274 0.000 1.744 284 C CB -0.940 26.520 27.740 -0.467 0.000 1.989 284 C HN 0.594 nan 8.230 nan 0.000 0.491 285 I N 1.093 121.725 120.570 0.102 0.000 2.315 285 I HA -0.162 4.008 4.170 0.000 0.000 0.248 285 I C 1.920 178.045 176.117 0.012 0.000 1.117 285 I CA 1.434 62.805 61.300 0.119 0.000 1.404 285 I CB -0.575 37.488 38.000 0.105 0.000 1.071 285 I HN 0.295 nan 8.210 nan 0.000 0.419 286 D N 0.883 121.259 120.400 -0.040 0.000 2.219 286 D HA -0.064 4.576 4.640 0.000 0.000 0.205 286 D C 2.004 178.251 176.300 -0.088 0.000 0.970 286 D CA 1.106 55.061 54.000 -0.075 0.000 0.851 286 D CB -0.054 40.682 40.800 -0.106 0.000 0.943 286 D HN 0.323 nan 8.370 nan 0.000 0.488 287 L N -0.966 120.208 121.223 -0.081 0.000 2.611 287 L HA 0.262 4.602 4.340 0.000 0.000 0.229 287 L C 1.406 178.238 176.870 -0.064 0.000 1.137 287 L CA 0.304 55.092 54.840 -0.087 0.000 0.901 287 L CB 0.192 42.183 42.059 -0.112 0.000 1.098 287 L HN 0.136 nan 8.230 nan 0.000 0.456 288 G N -1.243 107.540 108.800 -0.028 0.000 2.184 288 G HA2 -0.282 3.678 3.960 0.000 0.000 0.206 288 G HA3 -0.282 3.678 3.960 0.000 0.000 0.206 288 G C -0.188 174.727 174.900 0.026 0.000 0.995 288 G CA -0.472 44.613 45.100 -0.024 0.000 0.651 288 G HN 0.270 nan 8.290 nan 0.000 0.511 289 W N 3.396 124.622 121.300 -0.122 0.000 2.216 289 W HA 0.652 5.312 4.660 0.000 0.000 0.326 289 W C 0.076 176.551 176.519 -0.073 0.000 1.319 289 W CA -0.612 56.672 57.345 -0.102 0.000 1.213 289 W CB 0.732 30.125 29.460 -0.111 0.000 1.171 289 W HN -0.104 nan 8.180 nan 0.000 0.557 290 K N 8.385 128.312 120.400 -0.788 0.000 2.284 290 K HA 0.222 4.542 4.320 0.000 0.000 0.287 290 K C -2.335 173.492 176.600 -1.288 0.000 1.081 290 K CA -2.035 53.799 56.287 -0.755 0.000 0.910 290 K CB 0.412 32.646 32.500 -0.445 0.000 1.088 290 K HN 0.338 nan 8.250 nan 0.000 0.478 291 P HA 0.166 nan 4.420 nan 0.000 0.271 291 P C -0.041 176.794 177.300 -0.774 0.000 1.233 291 P CA -0.111 62.387 63.100 -1.005 0.000 0.764 291 P CB 0.635 31.824 31.700 -0.852 0.000 0.825 292 R N 2.253 122.432 120.500 -0.535 0.000 2.297 292 R HA 0.033 4.373 4.340 0.000 0.000 0.197 292 R C 0.150 176.322 176.300 -0.213 0.000 0.943 292 R CA -0.092 55.865 56.100 -0.238 0.000 1.038 292 R CB -0.511 29.756 30.300 -0.054 0.000 0.957 292 R HN 0.450 nan 8.270 nan 0.000 0.484 293 Y N -0.507 119.376 120.300 -0.695 0.000 3.721 293 Y HA -0.281 4.269 4.550 0.000 0.000 0.218 293 Y C 0.959 176.667 175.900 -0.320 0.000 1.188 293 Y CA 0.600 58.136 58.100 -0.940 0.000 1.607 293 Y CB -1.997 36.101 38.460 -0.605 0.000 1.496 293 Y HN 0.242 nan 8.280 nan 0.000 0.626 294 G N 0.161 108.992 108.800 0.052 0.000 2.531 294 G HA2 0.548 4.508 3.960 0.000 0.000 0.313 294 G HA3 0.548 4.508 3.960 0.000 0.000 0.313 294 G C 0.687 175.681 174.900 0.156 0.000 1.238 294 G CA -0.564 44.607 45.100 0.117 0.000 0.994 294 G HN 0.370 nan 8.290 nan 0.000 0.493 295 R N -1.651 118.834 120.500 -0.024 0.000 2.300 295 R HA 0.234 4.574 4.340 0.000 0.000 0.199 295 R C -0.486 175.411 176.300 -0.671 0.000 0.920 295 R CA 0.435 56.366 56.100 -0.281 0.000 1.046 295 R CB 0.081 30.137 30.300 -0.406 0.000 0.984 295 R HN 0.256 nan 8.270 nan 0.000 0.493 296 F N 1.724 121.625 119.950 -0.082 0.000 2.566 296 F HA 0.351 4.878 4.527 0.000 0.000 0.347 296 F C -0.949 174.707 175.800 -0.240 0.000 1.515 296 F CA -1.471 56.167 58.000 -0.603 0.000 1.103 296 F CB 0.766 39.310 39.000 -0.760 0.000 1.385 296 F HN -0.147 nan 8.300 nan 0.000 0.560 297 D N 1.557 122.089 120.400 0.220 0.000 2.280 297 D HA 0.238 4.878 4.640 0.000 0.000 0.243 297 D C 0.151 176.722 176.300 0.451 0.000 1.129 297 D CA -0.032 54.191 54.000 0.372 0.000 0.848 297 D CB 2.562 43.648 40.800 0.477 0.000 1.107 297 D HN -0.063 nan 8.370 nan 0.000 0.471 298 V N 3.859 124.014 119.914 0.401 0.000 2.485 298 V HA -0.017 4.104 4.120 0.000 0.000 0.287 298 V C 1.083 177.227 176.094 0.082 0.000 1.022 298 V CA -0.219 62.213 62.300 0.220 0.000 1.067 298 V CB 0.072 31.973 31.823 0.130 0.000 0.967 298 V HN 0.352 nan 8.190 nan 0.000 0.479 299 L N 8.518 129.688 121.223 -0.088 0.000 2.467 299 L HA 0.275 4.615 4.340 0.000 0.000 0.270 299 L C -1.633 175.052 176.870 -0.308 0.000 1.205 299 L CA -1.135 53.501 54.840 -0.339 0.000 0.828 299 L CB 0.651 42.589 42.059 -0.201 0.000 1.101 299 L HN 0.487 nan 8.230 nan 0.000 0.479 300 P HA 0.217 nan 4.420 nan 0.000 0.281 300 P C -1.061 176.185 177.300 -0.089 0.000 1.264 300 P CA -0.604 62.331 63.100 -0.275 0.000 0.824 300 P CB 1.011 32.438 31.700 -0.456 0.000 1.092 301 L N 0.863 122.114 121.223 0.047 0.000 2.349 301 L HA 0.260 4.600 4.340 0.000 0.000 0.275 301 L C 0.209 177.150 176.870 0.118 0.000 1.115 301 L CA -0.669 54.245 54.840 0.123 0.000 0.820 301 L CB 0.885 43.069 42.059 0.208 0.000 1.135 301 L HN 0.091 nan 8.230 nan 0.000 0.445 302 V N 5.737 125.728 119.914 0.128 0.000 2.284 302 V HA 0.322 4.442 4.120 0.000 0.000 0.274 302 V C 0.052 176.131 176.094 -0.025 0.000 1.023 302 V CA -0.327 61.977 62.300 0.007 0.000 0.808 302 V CB 1.089 32.937 31.823 0.040 0.000 1.035 302 V HN 0.490 nan 8.190 nan 0.000 0.445 303 L N 4.731 125.949 121.223 -0.008 0.000 2.282 303 L HA 0.586 4.927 4.340 0.000 0.000 0.288 303 L C 0.067 176.840 176.870 -0.162 0.000 1.033 303 L CA -0.276 54.544 54.840 -0.033 0.000 0.807 303 L CB 1.526 43.609 42.059 0.040 0.000 1.209 303 L HN 0.619 nan 8.230 nan 0.000 0.423 304 Q N 3.357 123.051 119.800 -0.177 0.000 2.347 304 Q HA 0.674 5.014 4.340 0.000 0.000 0.262 304 Q C -1.201 174.642 176.000 -0.261 0.000 0.980 304 Q CA -0.577 55.095 55.803 -0.219 0.000 0.867 304 Q CB 1.810 30.512 28.738 -0.060 0.000 1.242 304 Q HN 0.766 nan 8.270 nan 0.000 0.453 305 A N 3.927 126.532 122.820 -0.359 0.000 2.331 305 A HA 0.418 4.738 4.320 0.000 0.000 0.320 305 A C -0.288 176.850 177.584 -0.744 0.000 1.138 305 A CA -0.287 51.312 52.037 -0.730 0.000 0.790 305 A CB 0.992 19.752 19.000 -0.400 0.000 1.206 305 A HN 1.036 nan 8.150 nan 0.000 0.470 306 D N 1.444 121.075 120.400 -1.282 0.000 2.689 306 D HA -0.112 4.529 4.640 0.000 0.000 0.237 306 D C 1.222 177.420 176.300 -0.170 0.000 1.148 306 D CA 2.599 56.321 54.000 -0.464 0.000 0.656 306 D CB -1.045 39.663 40.800 -0.155 0.000 1.050 306 D HN 2.094 nan 8.370 nan 0.000 0.426 307 G N -0.662 108.026 108.800 -0.187 0.000 2.196 307 G HA2 -0.399 3.561 3.960 0.000 0.000 0.268 307 G HA3 -0.399 3.561 3.960 0.000 0.000 0.268 307 G C 0.366 175.228 174.900 -0.063 0.000 0.975 307 G CA 0.879 45.913 45.100 -0.109 0.000 0.648 307 G HN 0.625 nan 8.290 nan 0.000 0.538 308 Q N 0.315 120.052 119.800 -0.104 0.000 2.256 308 Q HA 0.448 4.788 4.340 0.000 0.000 0.232 308 Q C -0.104 175.831 176.000 -0.108 0.000 0.965 308 Q CA -0.876 54.889 55.803 -0.063 0.000 0.908 308 Q CB 0.592 29.282 28.738 -0.079 0.000 1.209 308 Q HN 0.283 nan 8.270 nan 0.000 0.489 309 D N 2.511 122.864 120.400 -0.079 0.000 2.478 309 D HA 0.003 4.643 4.640 0.000 0.000 0.234 309 D C -2.149 173.906 176.300 -0.409 0.000 1.154 309 D CA -0.593 53.248 54.000 -0.265 0.000 0.874 309 D CB 0.048 40.859 40.800 0.019 0.000 1.198 309 D HN 0.229 nan 8.370 nan 0.000 0.455 310 P HA 0.134 nan 4.420 nan 0.000 0.275 310 P C -0.771 176.286 177.300 -0.405 0.000 1.227 310 P CA -0.181 62.480 63.100 -0.732 0.000 0.781 310 P CB 0.938 31.716 31.700 -1.536 0.000 0.906 311 E N 0.954 120.990 120.200 -0.274 0.000 2.199 311 E HA 0.370 4.720 4.350 0.000 0.000 0.269 311 E C -0.611 175.789 176.600 -0.334 0.000 0.899 311 E CA -1.187 55.047 56.400 -0.277 0.000 0.772 311 E CB 1.958 31.521 29.700 -0.228 0.000 1.155 311 E HN 0.169 nan 8.360 nan 0.000 0.408 312 V N 3.517 123.154 119.914 -0.462 0.000 2.498 312 V HA 0.289 4.409 4.120 0.000 0.000 0.279 312 V C -0.659 175.026 176.094 -0.682 0.000 1.048 312 V CA -0.056 62.014 62.300 -0.383 0.000 0.967 312 V CB -0.006 31.671 31.823 -0.244 0.000 0.988 312 V HN 0.520 nan 8.190 nan 0.000 0.473 313 F N 2.025 121.828 119.950 -0.245 0.000 2.579 313 F HA 0.398 4.925 4.527 0.000 0.000 0.325 313 F C 0.385 176.058 175.800 -0.213 0.000 1.162 313 F CA -0.669 57.071 58.000 -0.433 0.000 0.946 313 F CB 1.435 39.896 39.000 -0.897 0.000 1.211 313 F HN 0.450 nan 8.300 nan 0.000 0.447 314 E N 3.912 124.135 120.200 0.037 0.000 2.344 314 E HA 0.265 4.615 4.350 0.000 0.000 0.270 314 E C -0.267 176.492 176.600 0.264 0.000 1.021 314 E CA -0.263 56.233 56.400 0.159 0.000 0.887 314 E CB 1.326 31.148 29.700 0.204 0.000 0.997 314 E HN 0.482 nan 8.360 nan 0.000 0.429 315 I N 5.285 126.003 120.570 0.248 0.000 2.517 315 I HA 0.045 4.215 4.170 0.000 0.000 0.285 315 I C -1.989 174.250 176.117 0.204 0.000 1.106 315 I CA -1.873 59.583 61.300 0.259 0.000 1.402 315 I CB 0.153 38.230 38.000 0.129 0.000 1.399 315 I HN 0.189 nan 8.210 nan 0.000 0.535 316 P HA 0.025 nan 4.420 nan 0.000 0.257 316 P C -1.958 175.401 177.300 0.097 0.000 1.189 316 P CA -0.716 62.470 63.100 0.143 0.000 0.780 316 P CB 0.113 31.877 31.700 0.106 0.000 0.772 317 P HA -0.245 nan 4.420 nan 0.000 0.218 317 P C 0.957 178.295 177.300 0.064 0.000 1.150 317 P CA 1.441 64.593 63.100 0.086 0.000 0.841 317 P CB -0.016 31.737 31.700 0.089 0.000 0.784 318 D N -1.035 119.397 120.400 0.054 0.000 2.218 318 D HA -0.090 4.550 4.640 0.000 0.000 0.204 318 D C 1.738 178.056 176.300 0.031 0.000 0.976 318 D CA 0.965 54.988 54.000 0.038 0.000 0.853 318 D CB -0.224 40.595 40.800 0.032 0.000 0.939 318 D HN 0.269 nan 8.370 nan 0.000 0.481 319 L N 0.589 121.830 121.223 0.030 0.000 2.554 319 L HA 0.025 4.365 4.340 0.000 0.000 0.226 319 L C 0.529 177.414 176.870 0.025 0.000 1.137 319 L CA 0.128 54.980 54.840 0.019 0.000 0.863 319 L CB 0.366 42.424 42.059 -0.001 0.000 0.985 319 L HN -0.226 nan 8.230 nan 0.000 0.451 320 V N 2.036 121.971 119.914 0.035 0.000 2.304 320 V HA 0.167 4.287 4.120 0.000 0.000 0.269 320 V C 0.012 176.138 176.094 0.054 0.000 1.036 320 V CA -0.518 61.805 62.300 0.039 0.000 0.840 320 V CB 1.378 33.224 31.823 0.038 0.000 1.036 320 V HN 0.040 nan 8.190 nan 0.000 0.466 321 L N 5.798 127.055 121.223 0.057 0.000 2.331 321 L HA 0.503 4.843 4.340 0.000 0.000 0.278 321 L C 0.120 177.023 176.870 0.054 0.000 1.106 321 L CA 0.712 55.578 54.840 0.044 0.000 0.824 321 L CB 0.662 42.742 42.059 0.035 0.000 1.142 321 L HN 0.664 nan 8.230 nan 0.000 0.443 322 E N 3.217 123.427 120.200 0.017 0.000 2.336 322 E HA 0.619 4.969 4.350 0.000 0.000 0.267 322 E C -1.493 175.045 176.600 -0.104 0.000 0.906 322 E CA -1.037 55.364 56.400 0.002 0.000 0.781 322 E CB 2.506 32.235 29.700 0.049 0.000 1.261 322 E HN 0.380 nan 8.360 nan 0.000 0.436 323 V N 1.567 121.384 119.914 -0.163 0.000 2.487 323 V HA 0.283 4.403 4.120 0.000 0.000 0.298 323 V C -0.236 175.797 176.094 -0.100 0.000 1.028 323 V CA -0.704 61.445 62.300 -0.252 0.000 0.860 323 V CB 1.906 33.339 31.823 -0.649 0.000 0.991 323 V HN 0.690 nan 8.190 nan 0.000 0.427 324 T N 6.375 120.888 114.554 -0.068 0.000 2.856 324 T HA 0.402 4.753 4.350 0.000 0.000 0.292 324 T C 0.101 174.835 174.700 0.057 0.000 0.980 324 T CA -0.443 61.652 62.100 -0.008 0.000 1.091 324 T CB 0.618 69.484 68.868 -0.004 0.000 0.936 324 T HN 0.353 nan 8.240 nan 0.000 0.503 325 M N 3.852 123.533 119.600 0.136 0.000 2.146 325 M HA 0.361 4.841 4.480 0.000 0.000 0.352 325 M C 0.312 176.812 176.300 0.334 0.000 1.343 325 M CA 0.111 55.571 55.300 0.268 0.000 1.115 325 M CB -0.112 32.746 32.600 0.429 0.000 1.657 325 M HN 0.635 nan 8.290 nan 0.000 0.471 326 E N 1.027 121.370 120.200 0.239 0.000 2.367 326 E HA 0.394 4.744 4.350 0.000 0.000 0.273 326 E C -1.138 175.494 176.600 0.054 0.000 0.903 326 E CA -0.768 55.769 56.400 0.229 0.000 0.764 326 E CB 2.781 32.588 29.700 0.178 0.000 1.252 326 E HN 0.523 nan 8.360 nan 0.000 0.446 327 H N 2.835 121.826 119.070 -0.132 0.000 2.492 327 H HA 0.233 4.789 4.556 0.000 0.000 0.345 327 H C -1.882 173.213 175.328 -0.387 0.000 1.136 327 H CA -2.335 53.485 56.048 -0.380 0.000 1.202 327 H CB 1.897 31.375 29.762 -0.473 0.000 1.524 327 H HN 0.329 nan 8.280 nan 0.000 0.506 328 P HA -0.076 nan 4.420 nan 0.000 0.226 328 P C 0.546 177.648 177.300 -0.330 0.000 1.153 328 P CA 0.946 63.558 63.100 -0.813 0.000 0.777 328 P CB 0.803 31.873 31.700 -1.050 0.000 0.794 329 K N -1.218 119.125 120.400 -0.095 0.000 2.424 329 K HA 0.132 4.452 4.320 0.000 0.000 0.200 329 K C 0.799 177.300 176.600 -0.164 0.000 1.279 329 K CA 0.283 56.473 56.287 -0.161 0.000 0.918 329 K CB -0.241 32.069 32.500 -0.316 0.000 1.287 329 K HN 0.260 nan 8.250 nan 0.000 0.502 330 Y N 2.852 123.032 120.300 -0.200 0.000 2.539 330 Y HA 0.084 4.634 4.550 0.000 0.000 0.352 330 Y C 1.326 176.952 175.900 -0.456 0.000 1.004 330 Y CA -0.394 57.325 58.100 -0.636 0.000 1.278 330 Y CB 0.548 38.118 38.460 -1.482 0.000 1.136 330 Y HN 0.079 nan 8.280 nan 0.000 0.528 331 E N 3.862 124.018 120.200 -0.074 0.000 2.268 331 E HA -0.175 4.175 4.350 0.000 0.000 0.195 331 E C 1.431 178.083 176.600 0.088 0.000 0.995 331 E CA 0.939 57.359 56.400 0.033 0.000 0.836 331 E CB -0.021 29.734 29.700 0.091 0.000 0.763 331 E HN 0.869 nan 8.360 nan 0.000 0.491 332 W N -0.256 121.142 121.300 0.165 0.000 2.800 332 W HA -0.007 4.653 4.660 0.000 0.000 0.249 332 W C 1.322 177.902 176.519 0.101 0.000 1.294 332 W CA -0.252 57.149 57.345 0.092 0.000 1.402 332 W CB -0.775 28.696 29.460 0.018 0.000 1.126 332 W HN -0.047 nan 8.180 nan 0.000 0.652 333 F N 3.578 123.400 119.950 -0.213 0.000 2.126 333 F HA -0.278 4.249 4.527 0.000 0.000 0.299 333 F C 2.923 178.772 175.800 0.083 0.000 1.096 333 F CA 3.145 61.087 58.000 -0.097 0.000 1.255 333 F CB -0.376 38.497 39.000 -0.211 0.000 0.997 333 F HN -0.039 nan 8.300 nan 0.000 0.479 334 Q N -0.294 119.645 119.800 0.231 0.000 2.364 334 Q HA -0.196 4.144 4.340 0.000 0.000 0.207 334 Q C 1.483 177.536 176.000 0.089 0.000 0.970 334 Q CA 1.591 57.491 55.803 0.161 0.000 0.888 334 Q CB -0.783 28.047 28.738 0.152 0.000 0.951 334 Q HN 0.539 nan 8.270 nan 0.000 0.469 335 E N 1.136 121.400 120.200 0.107 0.000 2.338 335 E HA -0.061 4.289 4.350 0.000 0.000 0.197 335 E C 1.816 178.439 176.600 0.039 0.000 1.007 335 E CA 0.534 56.988 56.400 0.089 0.000 0.849 335 E CB -0.062 29.716 29.700 0.131 0.000 0.774 335 E HN 0.414 nan 8.360 nan 0.000 0.506 336 L N -0.135 121.072 121.223 -0.027 0.000 2.275 336 L HA -0.017 4.323 4.340 0.000 0.000 0.215 336 L C 1.467 178.321 176.870 -0.026 0.000 1.119 336 L CA 0.607 55.390 54.840 -0.095 0.000 0.790 336 L CB -0.489 41.374 42.059 -0.328 0.000 0.919 336 L HN 0.264 nan 8.230 nan 0.000 0.443 337 G N 0.941 109.746 108.800 0.008 0.000 2.246 337 G HA2 -0.277 3.684 3.960 0.000 0.000 0.273 337 G HA3 -0.277 3.684 3.960 0.000 0.000 0.273 337 G C -0.009 174.958 174.900 0.111 0.000 1.055 337 G CA -0.003 45.140 45.100 0.073 0.000 0.851 337 G HN 0.242 nan 8.290 nan 0.000 0.500 338 L N -0.684 120.545 121.223 0.009 0.000 2.360 338 L HA 0.839 5.179 4.340 0.000 0.000 0.271 338 L C 0.637 177.418 176.870 -0.148 0.000 1.057 338 L CA -0.588 54.218 54.840 -0.058 0.000 0.803 338 L CB 1.650 43.553 42.059 -0.260 0.000 1.207 338 L HN 0.511 nan 8.230 nan 0.000 0.445 339 K N 0.303 120.473 120.400 -0.384 0.000 2.578 339 K HA 0.505 4.825 4.320 0.000 0.000 0.287 339 K C -2.091 174.549 176.600 0.067 0.000 1.010 339 K CA -1.050 55.122 56.287 -0.192 0.000 0.889 339 K CB 2.226 34.518 32.500 -0.346 0.000 1.514 339 K HN 0.589 nan 8.250 nan 0.000 0.424 340 W N 1.757 123.023 121.300 -0.056 0.000 3.146 340 W HA 0.319 4.979 4.660 0.000 0.000 0.319 340 W C -1.335 175.187 176.519 0.006 0.000 1.258 340 W CA -0.786 56.559 57.345 0.001 0.000 1.189 340 W CB 1.565 30.914 29.460 -0.186 0.000 1.412 340 W HN 0.683 nan 8.180 nan 0.000 0.567 341 Y N 1.070 121.241 120.300 -0.215 0.000 2.336 341 Y HA 0.496 5.046 4.550 0.000 0.000 0.331 341 Y C 0.826 176.909 175.900 0.305 0.000 1.211 341 Y CA 0.146 58.221 58.100 -0.042 0.000 1.346 341 Y CB 0.198 38.512 38.460 -0.243 0.000 1.271 341 Y HN 0.346 nan 8.280 nan 0.000 0.538 342 A N 2.787 125.828 122.820 0.370 0.000 2.119 342 A HA 0.098 4.419 4.320 0.000 0.000 0.216 342 A C 0.388 178.314 177.584 0.569 0.000 1.152 342 A CA 0.216 52.531 52.037 0.462 0.000 0.708 342 A CB -0.263 18.854 19.000 0.196 0.000 0.805 342 A HN 0.680 nan 8.150 nan 0.000 0.460 343 L N 1.808 123.318 121.223 0.479 0.000 2.276 343 L HA 0.428 4.768 4.340 0.000 0.000 0.286 343 L C -2.591 174.424 176.870 0.242 0.000 1.024 343 L CA -2.157 52.867 54.840 0.308 0.000 0.826 343 L CB 1.716 43.881 42.059 0.176 0.000 1.211 343 L HN -0.060 nan 8.230 nan 0.000 0.422 344 P HA 0.373 nan 4.420 nan 0.000 0.291 344 P C -1.451 175.722 177.300 -0.212 0.000 1.378 344 P CA -0.284 62.609 63.100 -0.345 0.000 0.853 344 P CB 1.306 32.411 31.700 -0.991 0.000 1.002 345 A N 4.226 126.939 122.820 -0.179 0.000 2.385 345 A HA 0.457 4.777 4.320 0.000 0.000 0.290 345 A C -0.434 176.918 177.584 -0.386 0.000 1.094 345 A CA -0.676 51.196 52.037 -0.276 0.000 0.729 345 A CB 1.289 20.142 19.000 -0.245 0.000 1.194 345 A HN 0.273 nan 8.150 nan 0.000 0.442 346 V N 2.571 122.092 119.914 -0.654 0.000 2.470 346 V HA 0.369 4.489 4.120 0.000 0.000 0.276 346 V C 1.237 176.894 176.094 -0.728 0.000 1.040 346 V CA 0.894 62.743 62.300 -0.751 0.000 1.008 346 V CB 0.770 31.923 31.823 -1.118 0.000 0.990 346 V HN 1.116 nan 8.190 nan 0.000 0.477 347 A N 4.289 126.867 122.820 -0.403 0.000 2.140 347 A HA 0.078 4.398 4.320 0.000 0.000 0.209 347 A C 1.437 178.933 177.584 -0.147 0.000 1.181 347 A CA 0.536 52.416 52.037 -0.261 0.000 0.824 347 A CB -0.185 18.711 19.000 -0.175 0.000 0.879 347 A HN 0.917 nan 8.150 nan 0.000 0.480 348 N N -1.270 117.350 118.700 -0.135 0.000 2.235 348 N HA 0.262 5.002 4.740 0.000 0.000 0.209 348 N C 0.207 175.725 175.510 0.013 0.000 1.122 348 N CA -0.236 52.787 53.050 -0.045 0.000 0.845 348 N CB 0.094 38.550 38.487 -0.052 0.000 1.004 348 N HN 0.319 nan 8.380 nan 0.000 0.499 349 M N 1.159 120.770 119.600 0.018 0.000 2.368 349 M HA 0.324 4.804 4.480 0.000 0.000 0.311 349 M C -0.563 175.862 176.300 0.208 0.000 1.168 349 M CA -0.825 54.554 55.300 0.131 0.000 1.044 349 M CB 2.186 34.877 32.600 0.152 0.000 1.506 349 M HN 0.122 nan 8.290 nan 0.000 0.475 350 L N 2.537 123.917 121.223 0.261 0.000 2.296 350 L HA 0.506 4.846 4.340 0.000 0.000 0.286 350 L C -1.372 175.721 176.870 0.372 0.000 1.023 350 L CA -1.006 54.010 54.840 0.293 0.000 0.812 350 L CB 1.214 43.412 42.059 0.232 0.000 1.223 350 L HN 0.563 nan 8.230 nan 0.000 0.421 351 L N 5.299 126.749 121.223 0.379 0.000 2.260 351 L HA 0.401 4.741 4.340 0.000 0.000 0.289 351 L C -0.280 176.765 176.870 0.291 0.000 1.057 351 L CA 0.401 55.415 54.840 0.289 0.000 0.811 351 L CB 0.861 43.053 42.059 0.222 0.000 1.184 351 L HN 0.616 nan 8.230 nan 0.000 0.429 352 E N 4.924 125.251 120.200 0.211 0.000 2.156 352 E HA 0.449 4.799 4.350 0.000 0.000 0.279 352 E C -1.799 174.838 176.600 0.061 0.000 0.965 352 E CA -0.373 56.144 56.400 0.193 0.000 0.789 352 E CB 1.811 31.719 29.700 0.346 0.000 1.098 352 E HN 0.490 nan 8.360 nan 0.000 0.397 353 V N 3.320 123.241 119.914 0.012 0.000 2.655 353 V HA 0.489 4.609 4.120 0.000 0.000 0.301 353 V C 0.326 176.319 176.094 -0.169 0.000 1.082 353 V CA 0.432 62.630 62.300 -0.170 0.000 0.899 353 V CB 1.259 32.879 31.823 -0.339 0.000 1.014 353 V HN 0.859 nan 8.190 nan 0.000 0.429 354 G N 4.466 113.222 108.800 -0.073 0.000 2.422 354 G HA2 0.071 4.031 3.960 0.000 0.000 0.301 354 G HA3 0.071 4.031 3.960 0.000 0.000 0.301 354 G C 1.572 176.633 174.900 0.268 0.000 0.981 354 G CA 1.482 46.696 45.100 0.191 0.000 0.994 354 G HN 2.721 nan 8.290 nan 0.000 0.514 355 G N -1.910 106.981 108.800 0.151 0.000 2.268 355 G HA2 -0.250 3.710 3.960 0.000 0.000 0.240 355 G HA3 -0.250 3.710 3.960 0.000 0.000 0.240 355 G C 0.584 175.537 174.900 0.089 0.000 1.010 355 G CA 0.419 45.635 45.100 0.193 0.000 0.618 355 G HN 1.239 nan 8.290 nan 0.000 0.516 356 L N 1.014 122.244 121.223 0.013 0.000 2.418 356 L HA 0.597 4.938 4.340 0.000 0.000 0.265 356 L C 0.359 177.124 176.870 -0.175 0.000 1.143 356 L CA -0.283 54.456 54.840 -0.168 0.000 0.809 356 L CB 0.899 42.748 42.059 -0.350 0.000 1.124 356 L HN 0.254 nan 8.230 nan 0.000 0.456 357 E N 2.063 122.082 120.200 -0.301 0.000 2.234 357 E HA 0.406 4.756 4.350 0.000 0.000 0.266 357 E C -1.571 174.818 176.600 -0.351 0.000 0.877 357 E CA -0.455 55.840 56.400 -0.174 0.000 0.758 357 E CB 2.019 31.670 29.700 -0.081 0.000 1.170 357 E HN 0.258 nan 8.360 nan 0.000 0.415 358 F N 2.934 122.908 119.950 0.040 0.000 2.359 358 F HA 0.299 4.826 4.527 0.000 0.000 0.369 358 F C -1.818 174.051 175.800 0.115 0.000 1.084 358 F CA -2.144 55.895 58.000 0.064 0.000 1.096 358 F CB 1.448 40.477 39.000 0.048 0.000 1.335 358 F HN 0.354 nan 8.300 nan 0.000 0.457 359 P HA -0.097 nan 4.420 nan 0.000 0.222 359 P C -0.130 177.306 177.300 0.226 0.000 1.147 359 P CA 0.838 64.054 63.100 0.195 0.000 0.790 359 P CB 0.416 32.210 31.700 0.156 0.000 0.780 360 A N -0.144 122.857 122.820 0.302 0.000 2.375 360 A HA 0.562 4.882 4.320 0.000 0.000 0.291 360 A C -0.411 177.424 177.584 0.419 0.000 1.160 360 A CA -0.441 51.787 52.037 0.318 0.000 0.747 360 A CB 0.411 19.576 19.000 0.275 0.000 1.170 360 A HN 0.259 nan 8.150 nan 0.000 0.458 361 C N 1.181 120.668 119.300 0.313 0.000 3.319 361 C HA 0.513 4.973 4.460 0.000 0.000 0.258 361 C C -2.957 172.142 174.990 0.182 0.000 1.068 361 C CA -1.541 57.627 59.018 0.250 0.000 1.193 361 C CB -0.020 27.860 27.740 0.233 0.000 1.770 361 C HN 0.590 nan 8.230 nan 0.000 0.604 362 P HA 0.439 nan 4.420 nan 0.000 0.271 362 P C -0.652 176.640 177.300 -0.015 0.000 1.216 362 P CA 0.727 63.761 63.100 -0.110 0.000 0.771 362 P CB 0.735 32.362 31.700 -0.121 0.000 0.864 363 F N 0.594 120.445 119.950 -0.165 0.000 2.629 363 F HA 0.701 5.229 4.527 0.000 0.000 0.316 363 F C -0.692 174.984 175.800 -0.206 0.000 1.081 363 F CA -1.086 56.820 58.000 -0.157 0.000 0.954 363 F CB 1.755 40.515 39.000 -0.400 0.000 1.337 363 F HN 0.377 nan 8.300 nan 0.000 0.474 364 N N -0.324 118.436 118.700 0.099 0.000 2.825 364 N HA 0.735 5.475 4.740 0.000 0.000 0.253 364 N C -1.285 174.135 175.510 -0.150 0.000 1.426 364 N CA -0.417 52.611 53.050 -0.037 0.000 0.851 364 N CB 1.840 40.348 38.487 0.034 0.000 1.470 364 N HN 1.098 nan 8.380 nan 0.000 0.517 365 G N -1.021 107.658 108.800 -0.203 0.000 3.137 365 G HA2 0.642 4.602 3.960 0.000 0.000 0.196 365 G HA3 0.642 4.602 3.960 0.000 0.000 0.196 365 G C -1.841 172.988 174.900 -0.118 0.000 1.135 365 G CA -0.665 44.232 45.100 -0.338 0.000 0.803 365 G HN 0.691 nan 8.290 nan 0.000 0.619 366 W N -1.535 119.756 121.300 -0.014 0.000 2.850 366 W HA 0.832 5.492 4.660 0.000 0.000 0.349 366 W C -1.285 175.209 176.519 -0.041 0.000 1.133 366 W CA -2.058 55.293 57.345 0.010 0.000 1.117 366 W CB 0.384 29.888 29.460 0.072 0.000 1.442 366 W HN 0.397 nan 8.180 nan 0.000 0.575 367 Y N 2.051 122.521 120.300 0.283 0.000 2.326 367 Y HA 0.286 4.836 4.550 0.000 0.000 0.333 367 Y C 0.593 176.513 175.900 0.033 0.000 1.240 367 Y CA -0.682 57.452 58.100 0.057 0.000 1.365 367 Y CB 1.208 39.593 38.460 -0.125 0.000 1.289 367 Y HN 0.408 nan 8.280 nan 0.000 0.548 368 M N 2.575 122.305 119.600 0.217 0.000 2.114 368 M HA 0.347 4.827 4.480 0.000 0.000 0.332 368 M C 1.062 177.335 176.300 -0.045 0.000 1.014 368 M CA -0.171 55.180 55.300 0.084 0.000 0.956 368 M CB 1.206 33.841 32.600 0.058 0.000 1.551 368 M HN 0.856 nan 8.290 nan 0.000 0.427 369 G N 2.029 110.750 108.800 -0.131 0.000 2.679 369 G HA2 -0.387 3.573 3.960 0.000 0.000 0.222 369 G HA3 -0.387 3.573 3.960 0.000 0.000 0.222 369 G C 1.132 175.859 174.900 -0.288 0.000 1.164 369 G CA 2.123 47.075 45.100 -0.247 0.000 0.769 369 G HN 0.875 nan 8.290 nan 0.000 0.610 370 T N -1.091 113.310 114.554 -0.256 0.000 2.929 370 T HA -0.026 4.325 4.350 0.000 0.000 0.271 370 T C 1.929 176.462 174.700 -0.279 0.000 1.085 370 T CA 1.699 63.610 62.100 -0.315 0.000 1.125 370 T CB -0.269 68.357 68.868 -0.404 0.000 0.874 370 T HN 0.571 nan 8.240 nan 0.000 0.494 371 E N 0.811 120.871 120.200 -0.232 0.000 2.077 371 E HA -0.033 4.317 4.350 0.000 0.000 0.193 371 E C 2.066 178.392 176.600 -0.456 0.000 0.989 371 E CA 1.362 57.643 56.400 -0.198 0.000 0.800 371 E CB -0.235 29.498 29.700 0.056 0.000 0.746 371 E HN 0.604 nan 8.360 nan 0.000 0.452 372 I N 0.188 120.318 120.570 -0.733 0.000 2.364 372 I HA -0.044 4.126 4.170 0.000 0.000 0.241 372 I C 2.622 178.104 176.117 -1.058 0.000 1.082 372 I CA 0.832 61.387 61.300 -1.243 0.000 1.401 372 I CB -0.582 36.586 38.000 -1.385 0.000 1.126 372 I HN 0.096 nan 8.210 nan 0.000 0.429 373 G N 0.669 109.102 108.800 -0.610 0.000 2.442 373 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 373 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 373 G C 1.576 176.397 174.900 -0.131 0.000 1.141 373 G CA 1.236 46.190 45.100 -0.244 0.000 0.763 373 G HN 0.243 nan 8.290 nan 0.000 0.554 374 V N -0.073 119.714 119.914 -0.211 0.000 2.490 374 V HA 0.096 4.216 4.120 0.000 0.000 0.238 374 V C 2.764 178.796 176.094 -0.104 0.000 1.056 374 V CA 0.810 63.034 62.300 -0.127 0.000 1.075 374 V CB -0.212 31.515 31.823 -0.161 0.000 0.746 374 V HN 0.107 nan 8.190 nan 0.000 0.479 375 R N 0.821 121.226 120.500 -0.159 0.000 2.056 375 R HA -0.045 4.295 4.340 0.000 0.000 0.227 375 R C 1.973 178.223 176.300 -0.083 0.000 1.149 375 R CA 1.594 57.635 56.100 -0.099 0.000 0.937 375 R CB -1.160 29.086 30.300 -0.090 0.000 0.835 375 R HN 0.480 nan 8.270 nan 0.000 0.430 376 D N 0.587 120.827 120.400 -0.267 0.000 2.087 376 D HA -0.146 4.494 4.640 0.000 0.000 0.192 376 D C 1.950 178.294 176.300 0.072 0.000 0.993 376 D CA 1.235 55.069 54.000 -0.276 0.000 0.828 376 D CB -0.296 39.791 40.800 -1.189 0.000 0.968 376 D HN 0.090 nan 8.370 nan 0.000 0.448 377 F N 0.434 120.318 119.950 -0.111 0.000 2.293 377 F HA -0.009 4.518 4.527 0.000 0.000 0.297 377 F C 2.468 178.334 175.800 0.111 0.000 1.089 377 F CA -0.153 57.876 58.000 0.049 0.000 1.377 377 F CB -0.788 38.223 39.000 0.019 0.000 1.051 377 F HN 0.063 nan 8.300 nan 0.000 0.511 378 C N -1.410 118.029 119.300 0.231 0.000 2.865 378 C HA 0.179 4.639 4.460 0.000 0.000 0.280 378 C C 0.442 175.501 174.990 0.115 0.000 1.255 378 C CA -0.684 58.430 59.018 0.160 0.000 1.705 378 C CB -0.558 27.245 27.740 0.104 0.000 2.080 378 C HN 0.078 nan 8.230 nan 0.000 0.591 379 D N 2.032 122.494 120.400 0.102 0.000 2.493 379 D HA 0.056 4.696 4.640 0.000 0.000 0.240 379 D C 1.553 177.912 176.300 0.099 0.000 1.142 379 D CA 0.543 54.591 54.000 0.081 0.000 0.872 379 D CB 0.959 41.806 40.800 0.078 0.000 1.173 379 D HN 0.442 nan 8.370 nan 0.000 0.467 380 T N -0.088 114.512 114.554 0.076 0.000 2.759 380 T HA -0.266 4.084 4.350 0.000 0.000 0.269 380 T C 1.367 176.109 174.700 0.070 0.000 1.042 380 T CA 0.972 63.118 62.100 0.076 0.000 1.140 380 T CB -0.083 68.822 68.868 0.062 0.000 0.864 380 T HN 0.509 nan 8.240 nan 0.000 0.455 381 Q N 0.907 120.746 119.800 0.065 0.000 2.415 381 Q HA 0.133 4.473 4.340 0.000 0.000 0.206 381 Q C 0.979 177.016 176.000 0.061 0.000 0.946 381 Q CA 0.030 55.866 55.803 0.055 0.000 0.951 381 Q CB 0.099 28.868 28.738 0.051 0.000 1.026 381 Q HN 0.426 nan 8.270 nan 0.000 0.510 382 R N -0.379 120.176 120.500 0.092 0.000 2.495 382 R HA 0.232 4.572 4.340 0.000 0.000 0.109 382 R C 1.330 177.668 176.300 0.064 0.000 1.362 382 R CA -0.236 55.938 56.100 0.124 0.000 1.165 382 R CB -1.029 29.422 30.300 0.252 0.000 1.003 382 R HN 0.100 nan 8.270 nan 0.000 0.412 383 Y N 1.600 122.042 120.300 0.237 0.000 2.544 383 Y HA 0.009 4.560 4.550 0.000 0.000 0.286 383 Y C 0.602 176.605 175.900 0.172 0.000 1.141 383 Y CA 0.417 58.664 58.100 0.245 0.000 1.299 383 Y CB -0.331 38.372 38.460 0.404 0.000 1.030 383 Y HN 0.431 nan 8.280 nan 0.000 0.543 384 N N 1.145 119.999 118.700 0.257 0.000 2.698 384 N HA -0.241 4.499 4.740 0.000 0.000 0.258 384 N C 0.589 176.205 175.510 0.177 0.000 0.978 384 N CA 0.842 54.002 53.050 0.183 0.000 0.777 384 N CB -1.244 37.316 38.487 0.122 0.000 0.907 384 N HN 0.680 nan 8.380 nan 0.000 0.543 385 I N -3.595 117.096 120.570 0.201 0.000 3.684 385 I HA 0.031 4.201 4.170 0.000 0.000 0.304 385 I C 1.778 177.996 176.117 0.168 0.000 1.278 385 I CA -0.155 61.233 61.300 0.146 0.000 1.272 385 I CB -0.114 37.933 38.000 0.079 0.000 1.029 385 I HN 0.144 nan 8.210 nan 0.000 0.458 386 L N 1.994 123.339 121.223 0.205 0.000 1.997 386 L HA -0.271 4.069 4.340 0.000 0.000 0.216 386 L C 2.597 179.700 176.870 0.389 0.000 1.074 386 L CA 2.397 57.393 54.840 0.261 0.000 0.763 386 L CB -0.811 41.364 42.059 0.192 0.000 0.890 386 L HN 0.511 nan 8.230 nan 0.000 0.434 387 E N -1.057 119.352 120.200 0.348 0.000 2.110 387 E HA -0.273 4.077 4.350 0.000 0.000 0.193 387 E C 2.139 178.770 176.600 0.052 0.000 0.988 387 E CA 1.302 57.849 56.400 0.246 0.000 0.804 387 E CB -0.164 29.626 29.700 0.150 0.000 0.745 387 E HN 0.636 nan 8.360 nan 0.000 0.458 388 E N -0.149 120.080 120.200 0.049 0.000 2.106 388 E HA -0.147 4.203 4.350 0.000 0.000 0.192 388 E C 2.081 178.648 176.600 -0.055 0.000 0.984 388 E CA 1.101 57.481 56.400 -0.034 0.000 0.806 388 E CB 0.251 29.934 29.700 -0.029 0.000 0.750 388 E HN 0.180 nan 8.360 nan 0.000 0.458 389 V N 0.363 120.318 119.914 0.068 0.000 2.358 389 V HA -0.169 3.951 4.120 0.000 0.000 0.246 389 V C 2.400 178.560 176.094 0.109 0.000 1.047 389 V CA 1.792 64.185 62.300 0.155 0.000 1.035 389 V CB -0.837 31.178 31.823 0.320 0.000 0.658 389 V HN 0.421 nan 8.190 nan 0.000 0.452 390 G N -0.344 108.555 108.800 0.165 0.000 2.418 390 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 390 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 390 G C 1.733 176.560 174.900 -0.123 0.000 1.158 390 G CA 0.941 46.122 45.100 0.135 0.000 0.771 390 G HN 0.428 nan 8.290 nan 0.000 0.545 391 R N 0.185 120.558 120.500 -0.212 0.000 2.075 391 R HA 0.039 4.380 4.340 0.000 0.000 0.232 391 R C 2.635 178.734 176.300 -0.334 0.000 1.126 391 R CA 0.931 56.873 56.100 -0.263 0.000 0.963 391 R CB -0.175 29.982 30.300 -0.237 0.000 0.858 391 R HN 0.240 nan 8.270 nan 0.000 0.435 392 R N -0.520 119.689 120.500 -0.484 0.000 2.280 392 R HA 0.024 4.364 4.340 0.000 0.000 0.207 392 R C 1.761 177.552 176.300 -0.849 0.000 1.043 392 R CA 0.890 56.448 56.100 -0.904 0.000 1.006 392 R CB 0.078 29.409 30.300 -1.614 0.000 0.885 392 R HN 0.294 nan 8.270 nan 0.000 0.467 393 M N -0.752 118.601 119.600 -0.413 0.000 2.502 393 M HA 0.150 4.631 4.480 0.000 0.000 0.243 393 M C 0.660 176.891 176.300 -0.116 0.000 1.130 393 M CA 0.371 55.563 55.300 -0.181 0.000 1.055 393 M CB 0.920 33.526 32.600 0.010 0.000 1.457 393 M HN 0.323 nan 8.290 nan 0.000 0.488 394 G N 2.268 110.968 108.800 -0.166 0.000 2.246 394 G HA2 -0.229 3.731 3.960 0.000 0.000 0.273 394 G HA3 -0.229 3.731 3.960 0.000 0.000 0.273 394 G C -0.217 174.646 174.900 -0.061 0.000 1.055 394 G CA -0.061 44.972 45.100 -0.111 0.000 0.851 394 G HN 0.395 nan 8.290 nan 0.000 0.500 395 L N -1.184 119.993 121.223 -0.077 0.000 2.416 395 L HA 0.511 4.851 4.340 0.000 0.000 0.263 395 L C 0.950 177.718 176.870 -0.170 0.000 1.065 395 L CA -0.987 53.822 54.840 -0.053 0.000 0.798 395 L CB 0.783 42.872 42.059 0.049 0.000 1.267 395 L HN 0.129 nan 8.230 nan 0.000 0.467 396 E N 0.278 120.351 120.200 -0.211 0.000 1.972 396 E HA 0.004 4.354 4.350 0.000 0.000 0.292 396 E C 0.595 176.675 176.600 -0.867 0.000 1.193 396 E CA -0.084 55.984 56.400 -0.554 0.000 1.228 396 E CB 0.137 29.550 29.700 -0.478 0.000 1.167 396 E HN 0.625 nan 8.360 nan 0.000 0.479 397 T N -1.578 112.402 114.554 -0.957 0.000 3.155 397 T HA -0.129 4.221 4.350 0.000 0.000 0.264 397 T C 1.237 175.524 174.700 -0.690 0.000 1.160 397 T CA 0.659 61.808 62.100 -1.586 0.000 1.075 397 T CB -0.216 67.835 68.868 -1.362 0.000 0.921 397 T HN 0.488 nan 8.240 nan 0.000 0.533 398 H N -0.694 118.195 119.070 -0.301 0.000 2.648 398 H HA 0.242 4.798 4.556 0.000 0.000 0.265 398 H C -0.324 175.017 175.328 0.022 0.000 0.961 398 H CA -0.157 55.833 56.048 -0.097 0.000 1.185 398 H CB -0.028 29.679 29.762 -0.093 0.000 1.449 398 H HN 0.285 nan 8.280 nan 0.000 0.523 399 T N 2.562 116.998 114.554 -0.197 0.000 2.934 399 T HA 0.279 4.629 4.350 0.000 0.000 0.328 399 T C 1.317 176.118 174.700 0.168 0.000 1.068 399 T CA -0.529 61.571 62.100 0.000 0.000 1.018 399 T CB 1.873 70.699 68.868 -0.070 0.000 1.009 399 T HN 0.089 nan 8.240 nan 0.000 0.471 400 L N 1.887 123.228 121.223 0.196 0.000 2.042 400 L HA -0.155 4.185 4.340 0.000 0.000 0.210 400 L C 2.810 179.732 176.870 0.087 0.000 1.076 400 L CA 1.482 56.422 54.840 0.167 0.000 0.749 400 L CB -0.440 41.675 42.059 0.094 0.000 0.893 400 L HN 0.773 nan 8.230 nan 0.000 0.432 401 A N -0.332 122.530 122.820 0.070 0.000 2.131 401 A HA -0.203 4.117 4.320 0.000 0.000 0.220 401 A C 2.373 179.988 177.584 0.052 0.000 1.158 401 A CA 1.684 53.748 52.037 0.046 0.000 0.665 401 A CB -0.565 18.460 19.000 0.041 0.000 0.795 401 A HN 0.584 nan 8.150 nan 0.000 0.460 402 S N -0.666 115.085 115.700 0.087 0.000 2.515 402 S HA 0.109 4.579 4.470 0.000 0.000 0.231 402 S C 0.877 175.536 174.600 0.099 0.000 0.987 402 S CA 0.666 58.922 58.200 0.093 0.000 0.936 402 S CB -0.732 62.527 63.200 0.099 0.000 0.766 402 S HN 0.899 nan 8.310 nan 0.000 0.528 403 L N 0.347 121.604 121.223 0.057 0.000 3.865 403 L HA -0.174 4.166 4.340 0.000 0.000 0.408 403 L C 1.632 178.500 176.870 -0.002 0.000 1.209 403 L CA 0.719 55.545 54.840 -0.024 0.000 0.940 403 L CB -2.704 39.354 42.059 -0.002 0.000 1.971 403 L HN 0.742 nan 8.230 nan 0.000 0.899 404 W N 0.385 121.681 121.300 -0.007 0.000 2.363 404 W HA -0.156 4.504 4.660 0.000 0.000 0.296 404 W C 1.701 178.237 176.519 0.028 0.000 1.212 404 W CA 1.408 58.754 57.345 0.002 0.000 1.260 404 W CB -0.739 28.703 29.460 -0.029 0.000 1.131 404 W HN 0.284 nan 8.180 nan 0.000 0.530 405 K N 0.791 120.688 120.400 -0.839 0.000 2.097 405 K HA -0.154 4.166 4.320 0.000 0.000 0.206 405 K C 1.665 178.111 176.600 -0.257 0.000 1.049 405 K CA 1.963 57.784 56.287 -0.776 0.000 0.933 405 K CB -0.387 31.533 32.500 -0.967 0.000 0.717 405 K HN 0.120 nan 8.250 nan 0.000 0.442 406 D N 0.626 120.919 120.400 -0.179 0.000 2.117 406 D HA -0.133 4.507 4.640 0.000 0.000 0.197 406 D C 2.017 178.330 176.300 0.021 0.000 0.987 406 D CA 1.067 55.030 54.000 -0.061 0.000 0.829 406 D CB -0.001 40.773 40.800 -0.043 0.000 0.961 406 D HN 0.210 nan 8.370 nan 0.000 0.460 407 R N 0.736 121.273 120.500 0.063 0.000 2.092 407 R HA -0.013 4.327 4.340 0.000 0.000 0.231 407 R C 2.361 178.768 176.300 0.178 0.000 1.119 407 R CA 0.977 57.155 56.100 0.129 0.000 0.970 407 R CB -0.123 30.272 30.300 0.158 0.000 0.864 407 R HN 0.069 nan 8.270 nan 0.000 0.440 408 A N 0.569 123.506 122.820 0.195 0.000 1.854 408 A HA -0.102 4.218 4.320 0.000 0.000 0.214 408 A C 2.243 179.957 177.584 0.218 0.000 1.192 408 A CA 1.158 53.349 52.037 0.256 0.000 0.611 408 A CB -0.815 18.377 19.000 0.321 0.000 0.832 408 A HN 0.173 nan 8.150 nan 0.000 0.442 409 V N 0.103 120.095 119.914 0.131 0.000 2.469 409 V HA -0.228 3.892 4.120 0.000 0.000 0.251 409 V C 2.569 178.728 176.094 0.108 0.000 1.064 409 V CA 2.899 65.262 62.300 0.105 0.000 1.066 409 V CB -0.823 31.016 31.823 0.027 0.000 0.667 409 V HN 0.656 nan 8.190 nan 0.000 0.461 410 T N -0.384 114.237 114.554 0.112 0.000 2.777 410 T HA -0.117 4.233 4.350 0.000 0.000 0.266 410 T C 1.783 176.566 174.700 0.138 0.000 1.040 410 T CA 1.418 63.587 62.100 0.114 0.000 1.141 410 T CB -0.216 68.719 68.868 0.111 0.000 0.868 410 T HN 0.511 nan 8.240 nan 0.000 0.444 411 E N 0.999 121.321 120.200 0.203 0.000 2.106 411 E HA 0.006 4.356 4.350 0.000 0.000 0.192 411 E C 2.208 178.927 176.600 0.199 0.000 0.984 411 E CA 0.685 57.249 56.400 0.273 0.000 0.806 411 E CB -0.372 29.569 29.700 0.400 0.000 0.750 411 E HN 0.533 nan 8.360 nan 0.000 0.458 412 I N 1.543 122.250 120.570 0.228 0.000 2.252 412 I HA -0.244 3.926 4.170 0.000 0.000 0.245 412 I C 2.051 178.232 176.117 0.106 0.000 1.102 412 I CA 0.750 62.190 61.300 0.234 0.000 1.385 412 I CB -0.291 37.928 38.000 0.364 0.000 1.064 412 I HN 0.014 nan 8.210 nan 0.000 0.414 413 N N 0.602 119.346 118.700 0.072 0.000 2.166 413 N HA -0.121 4.619 4.740 0.000 0.000 0.186 413 N C 1.938 177.440 175.510 -0.012 0.000 1.019 413 N CA 1.142 54.198 53.050 0.010 0.000 0.856 413 N CB -0.270 38.226 38.487 0.015 0.000 0.993 413 N HN 0.148 nan 8.380 nan 0.000 0.426 414 V N 1.406 121.304 119.914 -0.027 0.000 2.358 414 V HA -0.161 3.959 4.120 0.000 0.000 0.246 414 V C 2.384 178.354 176.094 -0.207 0.000 1.047 414 V CA 1.681 63.911 62.300 -0.116 0.000 1.035 414 V CB -0.875 30.843 31.823 -0.174 0.000 0.658 414 V HN 0.273 nan 8.190 nan 0.000 0.452 415 A N -0.164 122.488 122.820 -0.280 0.000 1.877 415 A HA -0.162 4.159 4.320 0.000 0.000 0.216 415 A C 2.408 179.938 177.584 -0.090 0.000 1.186 415 A CA 2.107 53.920 52.037 -0.373 0.000 0.620 415 A CB -0.706 17.738 19.000 -0.926 0.000 0.822 415 A HN 0.320 nan 8.150 nan 0.000 0.443 416 V N 0.178 120.088 119.914 -0.007 0.000 2.255 416 V HA -0.281 3.839 4.120 0.000 0.000 0.247 416 V C 2.606 178.744 176.094 0.073 0.000 1.051 416 V CA 2.100 64.447 62.300 0.078 0.000 1.018 416 V CB -0.804 30.995 31.823 -0.039 0.000 0.641 416 V HN 0.574 nan 8.190 nan 0.000 0.445 417 L N -0.575 120.644 121.223 -0.007 0.000 2.017 417 L HA -0.227 4.113 4.340 0.000 0.000 0.208 417 L C 2.651 179.552 176.870 0.052 0.000 1.073 417 L CA 2.173 57.013 54.840 -0.001 0.000 0.745 417 L CB -0.970 41.083 42.059 -0.010 0.000 0.894 417 L HN 0.511 nan 8.230 nan 0.000 0.432 418 H N -0.242 118.789 119.070 -0.066 0.000 2.353 418 H HA -0.142 4.414 4.556 0.000 0.000 0.300 418 H C 2.256 177.570 175.328 -0.024 0.000 1.090 418 H CA 1.777 57.774 56.048 -0.085 0.000 1.327 418 H CB 0.389 30.034 29.762 -0.195 0.000 1.383 418 H HN 0.259 nan 8.280 nan 0.000 0.508 419 S N 0.217 115.857 115.700 -0.101 0.000 2.355 419 S HA -0.109 4.361 4.470 0.000 0.000 0.222 419 S C 1.952 176.521 174.600 -0.052 0.000 1.031 419 S CA 1.166 59.302 58.200 -0.106 0.000 0.993 419 S CB -0.508 62.723 63.200 0.052 0.000 0.859 419 S HN 0.294 nan 8.310 nan 0.000 0.453 420 F N 1.876 121.765 119.950 -0.101 0.000 2.171 420 F HA -0.113 4.414 4.527 0.000 0.000 0.300 420 F C 2.699 178.442 175.800 -0.095 0.000 1.090 420 F CA 1.193 59.151 58.000 -0.069 0.000 1.293 420 F CB -0.554 38.422 39.000 -0.040 0.000 1.013 420 F HN 0.217 nan 8.300 nan 0.000 0.486 421 Q N 0.144 119.984 119.800 0.066 0.000 2.050 421 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 421 Q C 2.371 178.315 176.000 -0.095 0.000 0.980 421 Q CA 1.708 57.497 55.803 -0.023 0.000 0.840 421 Q CB -0.150 28.564 28.738 -0.039 0.000 0.898 421 Q HN 0.296 nan 8.270 nan 0.000 0.424 422 K N 0.140 120.420 120.400 -0.201 0.000 2.097 422 K HA -0.182 4.138 4.320 0.000 0.000 0.206 422 K C 1.314 177.834 176.600 -0.134 0.000 1.049 422 K CA 1.407 57.568 56.287 -0.210 0.000 0.933 422 K CB 0.136 32.421 32.500 -0.359 0.000 0.717 422 K HN 0.192 nan 8.250 nan 0.000 0.442 423 Q N 0.554 120.274 119.800 -0.133 0.000 2.247 423 Q HA 0.105 4.445 4.340 0.000 0.000 0.205 423 Q C -0.733 175.214 176.000 -0.089 0.000 0.896 423 Q CA -0.170 55.565 55.803 -0.114 0.000 0.950 423 Q CB 0.424 29.073 28.738 -0.148 0.000 1.054 423 Q HN 0.290 nan 8.270 nan 0.000 0.482 424 N N -0.455 118.205 118.700 -0.067 0.000 2.727 424 N HA -0.156 4.584 4.740 0.000 0.000 0.249 424 N C -1.217 174.276 175.510 -0.027 0.000 1.048 424 N CA 0.610 53.633 53.050 -0.044 0.000 0.714 424 N CB -1.498 36.962 38.487 -0.044 0.000 0.959 424 N HN 0.044 nan 8.380 nan 0.000 0.544 425 V N 0.875 120.789 119.914 -0.001 0.000 2.398 425 V HA 0.237 4.357 4.120 0.000 0.000 0.286 425 V C 0.931 177.142 176.094 0.195 0.000 1.026 425 V CA -0.606 61.735 62.300 0.068 0.000 0.868 425 V CB 1.971 33.763 31.823 -0.052 0.000 0.982 425 V HN 0.159 nan 8.190 nan 0.000 0.443 426 T N 6.501 121.124 114.554 0.114 0.000 2.908 426 T HA 0.418 4.768 4.350 0.000 0.000 0.301 426 T C -0.236 174.518 174.700 0.090 0.000 1.019 426 T CA 0.835 62.924 62.100 -0.018 0.000 1.152 426 T CB 0.065 68.812 68.868 -0.201 0.000 0.966 426 T HN 0.578 nan 8.240 nan 0.000 0.540 427 I N 2.471 123.000 120.570 -0.069 0.000 2.882 427 I HA 0.512 4.682 4.170 0.000 0.000 0.298 427 I C -1.659 174.412 176.117 -0.077 0.000 1.462 427 I CA -0.969 60.285 61.300 -0.077 0.000 1.000 427 I CB 2.013 39.839 38.000 -0.290 0.000 1.340 427 I HN 0.635 nan 8.210 nan 0.000 0.462 428 M N 5.487 125.102 119.600 0.024 0.000 2.327 428 M HA 0.390 4.870 4.480 0.000 0.000 0.298 428 M C -1.413 174.923 176.300 0.060 0.000 1.065 428 M CA -0.487 54.849 55.300 0.061 0.000 0.916 428 M CB 1.753 34.462 32.600 0.183 0.000 1.630 428 M HN 0.634 nan 8.290 nan 0.000 0.442 429 D N 2.047 122.480 120.400 0.056 0.000 2.360 429 D HA 0.046 4.686 4.640 0.000 0.000 0.242 429 D C 1.109 177.469 176.300 0.100 0.000 1.184 429 D CA -0.033 54.026 54.000 0.098 0.000 0.930 429 D CB 0.536 41.381 40.800 0.075 0.000 1.161 429 D HN 0.696 nan 8.370 nan 0.000 0.447 430 H N -0.010 119.000 119.070 -0.100 0.000 2.423 430 H HA -0.134 4.422 4.556 0.000 0.000 0.297 430 H C 1.207 176.428 175.328 -0.178 0.000 1.075 430 H CA 1.455 57.401 56.048 -0.171 0.000 1.342 430 H CB -0.786 28.819 29.762 -0.262 0.000 1.395 430 H HN 0.540 nan 8.280 nan 0.000 0.530 431 H N 0.964 119.854 119.070 -0.300 0.000 2.299 431 H HA -0.039 4.517 4.556 0.000 0.000 0.302 431 H C 1.995 177.296 175.328 -0.045 0.000 1.078 431 H CA 1.957 57.898 56.048 -0.179 0.000 1.323 431 H CB -0.418 29.206 29.762 -0.231 0.000 1.381 431 H HN 0.372 nan 8.280 nan 0.000 0.498 432 T N 1.281 115.891 114.554 0.093 0.000 2.803 432 T HA -0.105 4.245 4.350 0.000 0.000 0.269 432 T C 2.297 177.059 174.700 0.104 0.000 1.052 432 T CA 1.122 63.273 62.100 0.085 0.000 1.136 432 T CB -0.357 68.551 68.868 0.068 0.000 0.864 432 T HN 0.440 nan 8.240 nan 0.000 0.467 433 A N 1.324 124.206 122.820 0.102 0.000 1.873 433 A HA -0.065 4.255 4.320 0.000 0.000 0.215 433 A C 2.633 180.304 177.584 0.144 0.000 1.186 433 A CA 1.823 53.937 52.037 0.128 0.000 0.616 433 A CB -0.892 18.171 19.000 0.105 0.000 0.823 433 A HN 0.431 nan 8.150 nan 0.000 0.442 434 S N -0.167 115.600 115.700 0.112 0.000 2.359 434 S HA -0.195 4.275 4.470 0.000 0.000 0.224 434 S C 1.879 176.592 174.600 0.188 0.000 1.035 434 S CA 1.635 59.922 58.200 0.145 0.000 1.018 434 S CB -0.378 62.880 63.200 0.096 0.000 0.876 434 S HN 0.686 nan 8.310 nan 0.000 0.448 435 E N 0.750 121.035 120.200 0.141 0.000 2.085 435 E HA -0.141 4.209 4.350 0.000 0.000 0.194 435 E C 2.315 178.988 176.600 0.122 0.000 0.994 435 E CA 1.215 57.687 56.400 0.119 0.000 0.801 435 E CB -0.247 29.507 29.700 0.090 0.000 0.743 435 E HN 0.425 nan 8.360 nan 0.000 0.453 436 S N 0.378 116.163 115.700 0.141 0.000 2.359 436 S HA -0.207 4.263 4.470 0.000 0.000 0.224 436 S C 1.796 176.502 174.600 0.177 0.000 1.035 436 S CA 1.165 59.453 58.200 0.147 0.000 1.018 436 S CB -0.326 62.973 63.200 0.165 0.000 0.876 436 S HN 0.336 nan 8.310 nan 0.000 0.448 437 F N 1.679 121.681 119.950 0.088 0.000 2.186 437 F HA 0.030 4.557 4.527 0.000 0.000 0.299 437 F C 2.103 177.985 175.800 0.136 0.000 1.090 437 F CA 1.391 59.456 58.000 0.108 0.000 1.307 437 F CB -0.325 38.714 39.000 0.065 0.000 1.019 437 F HN 0.201 nan 8.300 nan 0.000 0.489 438 M N 0.154 119.770 119.600 0.028 0.000 2.117 438 M HA -0.161 4.319 4.480 0.000 0.000 0.262 438 M C 2.203 178.446 176.300 -0.095 0.000 1.065 438 M CA 1.495 56.764 55.300 -0.051 0.000 1.114 438 M CB -1.206 31.432 32.600 0.064 0.000 1.361 438 M HN 0.086 nan 8.290 nan 0.000 0.408 439 K N -0.270 120.114 120.400 -0.027 0.000 2.057 439 K HA -0.199 4.121 4.320 0.000 0.000 0.206 439 K C 1.970 178.538 176.600 -0.053 0.000 1.050 439 K CA 1.746 58.020 56.287 -0.020 0.000 0.935 439 K CB -0.629 31.886 32.500 0.026 0.000 0.715 439 K HN 0.390 nan 8.250 nan 0.000 0.439 440 H N -0.237 118.738 119.070 -0.159 0.000 2.353 440 H HA -0.009 4.547 4.556 0.000 0.000 0.300 440 H C 1.830 177.006 175.328 -0.253 0.000 1.090 440 H CA 2.397 58.332 56.048 -0.187 0.000 1.327 440 H CB -0.049 29.590 29.762 -0.205 0.000 1.383 440 H HN 0.159 nan 8.280 nan 0.000 0.508 441 M N 0.087 119.386 119.600 -0.502 0.000 2.080 441 M HA -0.240 4.240 4.480 0.000 0.000 0.260 441 M C 2.333 178.549 176.300 -0.139 0.000 1.068 441 M CA 1.974 57.051 55.300 -0.373 0.000 1.109 441 M CB -0.293 32.123 32.600 -0.308 0.000 1.342 441 M HN 0.518 nan 8.290 nan 0.000 0.405 442 Q N -0.009 119.710 119.800 -0.134 0.000 2.061 442 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 442 Q C 1.742 177.699 176.000 -0.071 0.000 0.984 442 Q CA 1.434 57.193 55.803 -0.072 0.000 0.846 442 Q CB -0.395 28.300 28.738 -0.072 0.000 0.902 442 Q HN 0.536 nan 8.270 nan 0.000 0.421 443 N N 0.471 119.091 118.700 -0.132 0.000 2.149 443 N HA -0.153 4.587 4.740 0.000 0.000 0.188 443 N C 1.588 176.993 175.510 -0.175 0.000 1.019 443 N CA 1.044 54.019 53.050 -0.125 0.000 0.857 443 N CB -0.150 38.276 38.487 -0.101 0.000 0.997 443 N HN 0.258 nan 8.380 nan 0.000 0.426 444 E N -0.027 119.987 120.200 -0.311 0.000 2.072 444 E HA -0.081 4.269 4.350 0.000 0.000 0.190 444 E C 1.805 178.249 176.600 -0.261 0.000 0.982 444 E CA 0.652 56.842 56.400 -0.351 0.000 0.803 444 E CB -0.386 28.997 29.700 -0.529 0.000 0.755 444 E HN 0.493 nan 8.360 nan 0.000 0.453 445 Y N 0.886 121.086 120.300 -0.167 0.000 2.293 445 Y HA -0.162 4.388 4.550 0.000 0.000 0.291 445 Y C 2.614 178.459 175.900 -0.091 0.000 1.137 445 Y CA 1.457 59.497 58.100 -0.101 0.000 1.202 445 Y CB -0.047 38.359 38.460 -0.091 0.000 0.990 445 Y HN -0.021 nan 8.280 nan 0.000 0.537 446 R N 0.577 121.089 120.500 0.019 0.000 2.073 446 R HA -0.030 4.310 4.340 0.000 0.000 0.229 446 R C 2.101 178.378 176.300 -0.037 0.000 1.120 446 R CA 1.557 57.648 56.100 -0.015 0.000 0.967 446 R CB -0.754 29.531 30.300 -0.024 0.000 0.862 446 R HN 0.140 nan 8.270 nan 0.000 0.436 447 A N 0.945 123.726 122.820 -0.064 0.000 1.898 447 A HA -0.034 4.286 4.320 0.000 0.000 0.214 447 A C 1.649 179.188 177.584 -0.075 0.000 1.183 447 A CA 1.419 53.418 52.037 -0.063 0.000 0.622 447 A CB -0.213 18.746 19.000 -0.069 0.000 0.824 447 A HN 0.532 nan 8.150 nan 0.000 0.444 448 R N -2.590 117.838 120.500 -0.120 0.000 2.544 448 R HA 0.390 4.731 4.340 0.000 0.000 0.426 448 R C 0.656 176.880 176.300 -0.128 0.000 0.943 448 R CA 0.353 56.386 56.100 -0.111 0.000 1.162 448 R CB -0.715 29.511 30.300 -0.124 0.000 1.588 448 R HN 0.839 nan 8.270 nan 0.000 0.563 449 G N 0.089 108.804 108.800 -0.142 0.000 2.295 449 G HA2 -0.021 3.939 3.960 0.000 0.000 0.287 449 G HA3 -0.021 3.939 3.960 0.000 0.000 0.287 449 G C 0.231 174.916 174.900 -0.358 0.000 1.055 449 G CA 0.231 45.255 45.100 -0.126 0.000 0.922 449 G HN 0.984 nan 8.290 nan 0.000 0.503 450 G N -2.504 105.771 108.800 -0.875 0.000 2.340 450 G HA2 0.556 4.516 3.960 0.000 0.000 0.300 450 G HA3 0.556 4.516 3.960 0.000 0.000 0.300 450 G C -0.836 173.604 174.900 -0.766 0.000 1.488 450 G CA 0.232 44.688 45.100 -1.073 0.000 0.878 450 G HN 1.910 nan 8.290 nan 0.000 0.618 451 C N 2.651 121.690 119.300 -0.435 0.000 2.887 451 C HA 0.656 5.116 4.460 0.000 0.000 0.379 451 C C -2.551 172.387 174.990 -0.086 0.000 1.064 451 C CA -1.192 57.720 59.018 -0.177 0.000 1.282 451 C CB 1.097 28.783 27.740 -0.089 0.000 1.749 451 C HN 0.693 nan 8.230 nan 0.000 0.489 452 P HA 0.385 nan 4.420 nan 0.000 0.267 452 P C -0.578 176.642 177.300 -0.132 0.000 1.209 452 P CA 0.657 63.405 63.100 -0.586 0.000 0.763 452 P CB 1.045 32.270 31.700 -0.792 0.000 0.816 453 A N 2.812 125.618 122.820 -0.023 0.000 2.455 453 A HA 0.437 4.757 4.320 0.000 0.000 0.300 453 A C -1.028 176.611 177.584 0.090 0.000 1.040 453 A CA -0.551 51.546 52.037 0.100 0.000 0.697 453 A CB 1.362 20.528 19.000 0.277 0.000 1.265 453 A HN 0.452 nan 8.150 nan 0.000 0.407 454 D N 1.948 122.383 120.400 0.057 0.000 2.473 454 D HA 0.141 4.781 4.640 0.000 0.000 0.226 454 D C 0.752 177.122 176.300 0.116 0.000 1.089 454 D CA -0.518 53.538 54.000 0.094 0.000 0.883 454 D CB 0.406 41.245 40.800 0.065 0.000 1.029 454 D HN 0.605 nan 8.370 nan 0.000 0.517 455 W N 4.387 125.680 121.300 -0.012 0.000 2.302 455 W HA -0.243 4.417 4.660 0.000 0.000 0.320 455 W C 1.832 178.327 176.519 -0.039 0.000 1.241 455 W CA 1.369 58.697 57.345 -0.029 0.000 1.264 455 W CB -0.131 29.304 29.460 -0.041 0.000 1.154 455 W HN 0.476 nan 8.180 nan 0.000 0.483 456 I N 0.346 121.156 120.570 0.400 0.000 2.315 456 I HA -0.367 3.804 4.170 0.000 0.000 0.251 456 I C 2.390 178.531 176.117 0.040 0.000 1.125 456 I CA 1.558 63.012 61.300 0.257 0.000 1.392 456 I CB -0.850 37.277 38.000 0.210 0.000 1.065 456 I HN 0.177 nan 8.210 nan 0.000 0.424 457 A N 0.147 122.967 122.820 -0.000 0.000 1.997 457 A HA 0.108 4.428 4.320 0.000 0.000 0.212 457 A C 2.167 179.655 177.584 -0.159 0.000 1.178 457 A CA 0.394 52.396 52.037 -0.058 0.000 0.698 457 A CB -0.345 18.642 19.000 -0.021 0.000 0.842 457 A HN 0.323 nan 8.150 nan 0.000 0.458 458 L N 0.058 121.137 121.223 -0.240 0.000 2.156 458 L HA 0.003 4.344 4.340 0.000 0.000 0.208 458 L C 0.332 176.984 176.870 -0.362 0.000 1.095 458 L CA 0.132 54.757 54.840 -0.359 0.000 0.770 458 L CB -0.318 41.454 42.059 -0.479 0.000 0.914 458 L HN 0.060 nan 8.230 nan 0.000 0.439 459 V N 1.416 121.047 119.914 -0.472 0.000 2.479 459 V HA 0.096 4.216 4.120 0.000 0.000 0.281 459 V C -1.831 174.109 176.094 -0.258 0.000 1.031 459 V CA -1.300 60.725 62.300 -0.458 0.000 1.038 459 V CB 0.185 31.518 31.823 -0.817 0.000 0.981 459 V HN 0.040 nan 8.190 nan 0.000 0.478 460 P HA 0.058 nan 4.420 nan 0.000 0.266 460 P C -1.701 175.521 177.300 -0.131 0.000 1.193 460 P CA -0.852 62.165 63.100 -0.138 0.000 0.770 460 P CB 0.068 31.717 31.700 -0.085 0.000 0.836 461 P HA -0.062 nan 4.420 nan 0.000 0.234 461 P C -0.060 177.176 177.300 -0.106 0.000 1.167 461 P CA 1.033 64.067 63.100 -0.110 0.000 0.763 461 P CB 0.128 31.758 31.700 -0.117 0.000 0.835 462 V N -5.218 114.613 119.914 -0.139 0.000 3.078 462 V HA 0.564 4.684 4.120 0.000 0.000 0.311 462 V C 0.287 176.362 176.094 -0.031 0.000 1.138 462 V CA -0.695 61.548 62.300 -0.095 0.000 1.007 462 V CB 1.244 32.988 31.823 -0.132 0.000 1.045 462 V HN 0.059 nan 8.190 nan 0.000 0.432 463 S N 0.053 115.758 115.700 0.009 0.000 3.477 463 S HA -0.194 4.276 4.470 0.000 0.000 0.371 463 S C 1.340 175.932 174.600 -0.013 0.000 0.965 463 S CA 1.040 59.260 58.200 0.033 0.000 1.239 463 S CB -2.113 61.174 63.200 0.146 0.000 0.918 463 S HN 2.416 nan 8.310 nan 0.000 0.498 464 G N 2.651 111.415 108.800 -0.060 0.000 2.545 464 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 464 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 464 G C 1.592 176.330 174.900 -0.271 0.000 1.218 464 G CA 1.500 46.553 45.100 -0.078 0.000 0.787 464 G HN 1.694 nan 8.290 nan 0.000 0.571 465 S N 0.219 115.470 115.700 -0.748 0.000 2.507 465 S HA 0.059 4.529 4.470 0.000 0.000 0.235 465 S C 2.012 176.509 174.600 -0.172 0.000 0.988 465 S CA 0.567 58.139 58.200 -1.047 0.000 0.944 465 S CB -0.091 62.357 63.200 -1.254 0.000 0.762 465 S HN 0.182 nan 8.310 nan 0.000 0.526 466 I N 2.905 123.434 120.570 -0.068 0.000 3.111 466 I HA 0.054 4.224 4.170 0.000 0.000 0.272 466 I C 1.324 177.531 176.117 0.151 0.000 1.268 466 I CA 0.597 61.941 61.300 0.073 0.000 1.467 466 I CB -1.928 36.133 38.000 0.101 0.000 1.087 466 I HN 0.505 nan 8.210 nan 0.000 0.467 467 T N -1.257 113.374 114.554 0.128 0.000 2.929 467 T HA 0.365 4.715 4.350 0.000 0.000 0.284 467 T C -1.437 173.412 174.700 0.248 0.000 1.014 467 T CA -1.758 60.439 62.100 0.161 0.000 1.051 467 T CB 2.417 71.328 68.868 0.073 0.000 1.028 467 T HN -0.117 nan 8.240 nan 0.000 0.485 468 P HA -0.084 nan 4.420 nan 0.000 0.219 468 P C 1.863 179.352 177.300 0.315 0.000 1.150 468 P CA 1.109 64.391 63.100 0.304 0.000 0.814 468 P CB -0.367 31.454 31.700 0.202 0.000 0.787 469 V N -3.281 116.767 119.914 0.222 0.000 2.594 469 V HA -0.222 3.898 4.120 0.000 0.000 0.253 469 V C 2.379 178.545 176.094 0.120 0.000 1.069 469 V CA 1.459 63.861 62.300 0.171 0.000 1.082 469 V CB -2.296 29.569 31.823 0.070 0.000 0.680 469 V HN -0.106 nan 8.190 nan 0.000 0.469 470 F N 1.960 121.865 119.950 -0.075 0.000 2.171 470 F HA -0.142 4.386 4.527 0.000 0.000 0.300 470 F C 2.434 178.352 175.800 0.198 0.000 1.090 470 F CA 2.179 60.140 58.000 -0.064 0.000 1.293 470 F CB -0.379 38.478 39.000 -0.238 0.000 1.013 470 F HN 0.286 nan 8.300 nan 0.000 0.486 471 H N -0.904 118.522 119.070 0.594 0.000 2.539 471 H HA 0.091 4.647 4.556 0.000 0.000 0.267 471 H C 0.350 175.928 175.328 0.417 0.000 0.982 471 H CA 0.234 56.582 56.048 0.500 0.000 1.146 471 H CB -0.209 29.826 29.762 0.454 0.000 1.382 471 H HN 0.255 nan 8.280 nan 0.000 0.577 472 Q N 2.042 122.109 119.800 0.445 0.000 2.303 472 Q HA 0.134 4.474 4.340 0.000 0.000 0.257 472 Q C -0.558 175.653 176.000 0.352 0.000 0.941 472 Q CA -0.316 55.690 55.803 0.339 0.000 0.931 472 Q CB 0.706 29.610 28.738 0.277 0.000 1.215 472 Q HN 0.241 nan 8.270 nan 0.000 0.437 473 E N 3.729 124.083 120.200 0.257 0.000 2.338 473 E HA 0.282 4.632 4.350 0.000 0.000 0.272 473 E C -0.509 176.206 176.600 0.191 0.000 1.029 473 E CA 0.181 56.698 56.400 0.195 0.000 0.872 473 E CB 0.849 30.644 29.700 0.158 0.000 1.015 473 E HN 0.606 nan 8.360 nan 0.000 0.417 474 M N 2.032 121.753 119.600 0.202 0.000 2.658 474 M HA 0.409 4.889 4.480 0.000 0.000 0.295 474 M C -1.346 175.066 176.300 0.187 0.000 1.248 474 M CA -1.119 54.317 55.300 0.228 0.000 0.843 474 M CB 1.495 34.273 32.600 0.297 0.000 1.749 474 M HN 0.171 nan 8.290 nan 0.000 0.464 475 L N 2.141 123.500 121.223 0.227 0.000 2.349 475 L HA 0.487 4.827 4.340 0.000 0.000 0.278 475 L C -0.770 176.233 176.870 0.221 0.000 0.996 475 L CA -0.286 54.706 54.840 0.254 0.000 0.825 475 L CB 1.296 43.569 42.059 0.357 0.000 1.243 475 L HN 0.567 nan 8.230 nan 0.000 0.412 476 N N 3.809 122.621 118.700 0.187 0.000 2.425 476 N HA 0.571 5.311 4.740 0.000 0.000 0.268 476 N C -1.471 174.151 175.510 0.186 0.000 0.991 476 N CA -0.100 52.998 53.050 0.080 0.000 0.931 476 N CB 0.689 39.231 38.487 0.092 0.000 1.130 476 N HN 0.408 nan 8.380 nan 0.000 0.493 477 Y N -0.318 120.017 120.300 0.058 0.000 2.624 477 Y HA 0.547 5.097 4.550 0.000 0.000 0.334 477 Y C -1.306 174.576 175.900 -0.030 0.000 1.155 477 Y CA -1.333 56.777 58.100 0.016 0.000 1.046 477 Y CB 0.503 38.981 38.460 0.030 0.000 1.316 477 Y HN 0.008 nan 8.280 nan 0.000 0.457 478 V N 3.981 123.911 119.914 0.027 0.000 2.383 478 V HA 0.414 4.534 4.120 0.000 0.000 0.275 478 V C 0.145 176.162 176.094 -0.129 0.000 1.036 478 V CA -0.377 61.734 62.300 -0.314 0.000 0.889 478 V CB 0.645 32.101 31.823 -0.612 0.000 0.985 478 V HN 0.761 nan 8.190 nan 0.000 0.459 479 L N 2.861 124.040 121.223 -0.073 0.000 2.793 479 L HA 0.767 5.107 4.340 0.000 0.000 0.242 479 L C 0.218 177.096 176.870 0.012 0.000 1.315 479 L CA -0.526 54.337 54.840 0.039 0.000 1.263 479 L CB 1.625 43.743 42.059 0.098 0.000 2.076 479 L HN 0.632 nan 8.230 nan 0.000 0.575 480 S N -0.835 114.902 115.700 0.062 0.000 2.543 480 S HA 0.493 4.963 4.470 0.000 0.000 0.273 480 S C -2.751 171.908 174.600 0.098 0.000 1.152 480 S CA -0.964 57.281 58.200 0.075 0.000 0.910 480 S CB 1.908 65.142 63.200 0.058 0.000 1.105 480 S HN 0.114 nan 8.310 nan 0.000 0.465 481 P HA 0.424 nan 4.420 nan 0.000 0.270 481 P C -1.293 175.976 177.300 -0.052 0.000 1.227 481 P CA -0.043 63.036 63.100 -0.035 0.000 0.788 481 P CB 0.228 31.843 31.700 -0.143 0.000 0.926 482 F N 0.548 120.302 119.950 -0.328 0.000 2.654 482 F HA 0.427 4.954 4.527 0.000 0.000 0.308 482 F C -1.544 173.960 175.800 -0.494 0.000 1.108 482 F CA -0.766 56.955 58.000 -0.465 0.000 0.957 482 F CB 1.223 39.903 39.000 -0.533 0.000 1.309 482 F HN 0.157 nan 8.300 nan 0.000 0.446 483 Y N 4.669 124.452 120.300 -0.862 0.000 2.434 483 Y HA 0.395 4.945 4.550 0.000 0.000 0.341 483 Y C -0.838 174.727 175.900 -0.559 0.000 0.965 483 Y CA -0.765 57.025 58.100 -0.517 0.000 1.205 483 Y CB 0.116 38.268 38.460 -0.513 0.000 1.121 483 Y HN 0.391 nan 8.280 nan 0.000 0.507 484 Y N 1.298 121.648 120.300 0.085 0.000 2.432 484 Y HA 0.357 4.907 4.550 0.000 0.000 0.322 484 Y C -0.152 175.752 175.900 0.007 0.000 1.246 484 Y CA -0.865 57.294 58.100 0.097 0.000 1.268 484 Y CB 0.828 39.406 38.460 0.197 0.000 1.276 484 Y HN 0.402 nan 8.280 nan 0.000 0.499 485 Y N 0.492 120.993 120.300 0.336 0.000 2.295 485 Y HA 0.345 4.895 4.550 0.000 0.000 0.331 485 Y C 0.038 176.012 175.900 0.123 0.000 1.311 485 Y CA -0.854 57.346 58.100 0.167 0.000 1.430 485 Y CB 0.574 39.106 38.460 0.121 0.000 1.339 485 Y HN 0.419 nan 8.280 nan 0.000 0.552 486 Q N 0.463 120.388 119.800 0.209 0.000 2.484 486 Q HA 0.458 4.798 4.340 0.000 0.000 0.285 486 Q C -1.283 174.687 176.000 -0.050 0.000 1.097 486 Q CA -1.174 54.663 55.803 0.056 0.000 0.802 486 Q CB 2.626 31.369 28.738 0.009 0.000 1.444 486 Q HN 0.368 nan 8.270 nan 0.000 0.429 487 I N 2.043 122.547 120.570 -0.110 0.000 2.634 487 I HA 0.002 4.172 4.170 0.000 0.000 0.284 487 I C 0.619 176.518 176.117 -0.364 0.000 1.124 487 I CA 0.125 61.308 61.300 -0.195 0.000 1.417 487 I CB 0.321 38.219 38.000 -0.170 0.000 1.396 487 I HN 0.544 nan 8.210 nan 0.000 0.571 488 E N 8.294 128.176 120.200 -0.531 0.000 2.694 488 E HA -0.075 4.275 4.350 0.000 0.000 0.250 488 E C -1.409 174.548 176.600 -1.072 0.000 0.963 488 E CA -0.983 54.791 56.400 -1.045 0.000 0.949 488 E CB 0.240 29.100 29.700 -1.399 0.000 0.911 488 E HN 0.382 nan 8.360 nan 0.000 0.500 489 P HA -0.195 nan 4.420 nan 0.000 0.216 489 P C 1.220 177.975 177.300 -0.909 0.000 1.150 489 P CA 1.588 64.095 63.100 -0.988 0.000 0.843 489 P CB -0.235 30.625 31.700 -1.402 0.000 0.787 490 W N 0.956 121.755 121.300 -0.836 0.000 2.611 490 W HA 0.121 4.781 4.660 0.000 0.000 0.251 490 W C 1.665 178.165 176.519 -0.031 0.000 1.265 490 W CA 0.458 57.598 57.345 -0.343 0.000 1.295 490 W CB -1.352 28.081 29.460 -0.046 0.000 1.129 490 W HN -0.084 nan 8.180 nan 0.000 0.630 491 K N 0.292 120.536 120.400 -0.260 0.000 2.211 491 K HA 0.015 4.335 4.320 0.000 0.000 0.201 491 K C 1.924 178.500 176.600 -0.041 0.000 1.052 491 K CA 1.663 57.896 56.287 -0.090 0.000 0.973 491 K CB -0.184 32.192 32.500 -0.208 0.000 0.766 491 K HN 0.291 nan 8.250 nan 0.000 0.466 492 T N -2.796 111.698 114.554 -0.100 0.000 3.010 492 T HA 0.038 4.388 4.350 0.000 0.000 0.257 492 T C 0.318 175.014 174.700 -0.007 0.000 1.020 492 T CA -0.328 61.739 62.100 -0.054 0.000 0.938 492 T CB -0.197 68.615 68.868 -0.094 0.000 1.049 492 T HN 0.070 nan 8.240 nan 0.000 0.522 493 H N 1.379 120.397 119.070 -0.087 0.000 2.764 493 H HA 0.469 5.026 4.556 0.000 0.000 0.341 493 H C -0.413 174.886 175.328 -0.048 0.000 1.072 493 H CA -0.750 55.239 56.048 -0.099 0.000 1.444 493 H CB 0.193 29.875 29.762 -0.133 0.000 1.458 493 H HN 0.289 nan 8.280 nan 0.000 0.572 494 I N 6.210 126.361 120.570 -0.697 0.000 2.306 494 I HA 0.071 4.241 4.170 0.000 0.000 0.288 494 I C -0.438 175.291 176.117 -0.647 0.000 1.036 494 I CA -0.597 60.456 61.300 -0.411 0.000 1.221 494 I CB 0.345 38.208 38.000 -0.229 0.000 1.385 494 I HN 0.532 nan 8.210 nan 0.000 0.472 495 W N 5.760 126.894 121.300 -0.277 0.000 2.210 495 W HA 0.086 4.747 4.660 0.000 0.000 0.330 495 W C 1.747 178.237 176.519 -0.049 0.000 1.334 495 W CA -0.263 57.045 57.345 -0.061 0.000 1.227 495 W CB 0.504 30.019 29.460 0.091 0.000 1.178 495 W HN 0.538 nan 8.180 nan 0.000 0.560 496 Q N 1.436 121.360 119.800 0.206 0.000 2.096 496 Q HA -0.069 4.271 4.340 0.000 0.000 0.197 496 Q C 0.299 176.378 176.000 0.132 0.000 0.964 496 Q CA 1.174 57.046 55.803 0.116 0.000 0.838 496 Q CB -0.058 28.724 28.738 0.074 0.000 0.906 496 Q HN 0.672 nan 8.270 nan 0.000 0.444 497 N N 0.000 118.810 118.700 0.183 0.000 1.763 497 N HA 0.000 4.740 4.740 0.000 0.000 0.220 497 N CA 0.000 53.119 53.050 0.115 0.000 0.885 497 N CB 0.000 38.527 38.487 0.066 0.000 1.341 497 N HN 0.000 nan 8.380 nan 0.000 0.667