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 2h9b_1_A DATA FIRST_RESID 89 DATA SEQUENCE EKTIRIGFVG SLLFGLLPRI IHLYRQAHPN LRIELYEMGT KAQTEALKEG DATA SEQUENCE RIDAGFGRLK ISDPAIKHSL LRNERLMVAV HASHPLNQMK DKGVHLNDLI DATA SEQUENCE DEKILLYPSS PKPNFSTHVM NIFSDHGLEP TKINEVREVQ LALGLVAAGE DATA SEQUENCE GISLVPASTQ SIQLFNLSYV PLLDPDAITP IYIAVRNMEE STYIYSLYET DATA SEQUENCE IRQIYAYEGF TEPPNW 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 89 E HA 0.000 nan 4.350 nan 0.000 0.291 89 E C 0.000 176.587 176.600 -0.021 0.000 1.382 89 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 89 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 90 K N 0.777 121.151 120.400 -0.044 0.000 2.213 90 K HA 0.719 5.093 4.320 0.090 0.000 0.270 90 K C -0.944 175.561 176.600 -0.159 0.000 1.002 90 K CA -0.208 56.022 56.287 -0.095 0.000 0.868 90 K CB 1.224 33.660 32.500 -0.107 0.000 1.093 90 K HN 0.182 nan 8.250 nan 0.000 0.454 91 T N 4.530 118.996 114.554 -0.147 0.000 2.886 91 T HA 0.489 4.892 4.350 0.090 0.000 0.292 91 T C -0.881 173.747 174.700 -0.120 0.000 1.012 91 T CA -0.624 61.408 62.100 -0.113 0.000 0.982 91 T CB 0.818 69.666 68.868 -0.034 0.000 1.018 91 T HN 0.625 nan 8.240 nan 0.000 0.451 92 I N 2.332 122.847 120.570 -0.091 0.000 2.474 92 I HA 0.583 4.806 4.170 0.090 0.000 0.294 92 I C -0.803 175.356 176.117 0.070 0.000 1.005 92 I CA -1.012 60.278 61.300 -0.015 0.000 1.113 92 I CB 1.220 39.224 38.000 0.005 0.000 1.289 92 I HN 0.459 nan 8.210 nan 0.000 0.436 93 R N 7.812 128.376 120.500 0.107 0.000 2.393 93 R HA 0.610 5.004 4.340 0.090 0.000 0.315 93 R C -1.295 175.131 176.300 0.210 0.000 0.952 93 R CA -0.613 55.617 56.100 0.217 0.000 0.842 93 R CB 1.732 32.161 30.300 0.216 0.000 1.163 93 R HN 0.552 nan 8.270 nan 0.000 0.450 94 I N 1.814 122.554 120.570 0.284 0.000 2.389 94 I HA 0.335 4.559 4.170 0.090 0.000 0.288 94 I C 0.576 176.942 176.117 0.416 0.000 0.999 94 I CA -0.669 60.805 61.300 0.290 0.000 1.129 94 I CB 2.153 40.310 38.000 0.263 0.000 1.288 94 I HN 0.637 nan 8.210 nan 0.000 0.444 95 G N 5.984 114.982 108.800 0.331 0.000 2.377 95 G HA2 0.681 4.695 3.960 0.090 0.000 0.299 95 G HA3 0.681 4.695 3.960 0.090 0.000 0.299 95 G C -1.063 174.072 174.900 0.391 0.000 1.150 95 G CA -0.224 45.045 45.100 0.281 0.000 0.847 95 G HN 0.557 nan 8.290 nan 0.000 0.501 96 F N 0.111 120.158 119.950 0.160 0.000 2.641 96 F HA 0.591 5.171 4.527 0.089 0.000 0.308 96 F C -0.799 175.053 175.800 0.086 0.000 1.105 96 F CA -1.634 56.456 58.000 0.149 0.000 0.964 96 F CB 1.046 40.096 39.000 0.082 0.000 1.294 96 F HN 0.382 nan 8.300 nan 0.000 0.442 97 V N 3.460 123.470 119.914 0.161 0.000 2.521 97 V HA 0.272 4.445 4.120 0.090 0.000 0.286 97 V C 1.444 177.627 176.094 0.148 0.000 1.034 97 V CA 0.856 63.198 62.300 0.069 0.000 1.045 97 V CB 0.766 32.658 31.823 0.114 0.000 0.974 97 V HN 1.159 nan 8.190 nan 0.000 0.480 98 G N 3.419 112.231 108.800 0.020 0.000 2.469 98 G HA2 -0.224 3.790 3.960 0.090 0.000 0.219 98 G HA3 -0.224 3.790 3.960 0.090 0.000 0.219 98 G C 1.584 176.422 174.900 -0.103 0.000 1.150 98 G CA 1.165 46.306 45.100 0.068 0.000 0.763 98 G HN 0.670 nan 8.290 nan 0.000 0.561 99 S N 0.230 115.868 115.700 -0.103 0.000 2.515 99 S HA 0.106 4.630 4.470 0.090 0.000 0.231 99 S C 2.089 176.581 174.600 -0.181 0.000 0.987 99 S CA 0.170 58.244 58.200 -0.210 0.000 0.936 99 S CB -0.105 63.158 63.200 0.106 0.000 0.766 99 S HN 0.325 nan 8.310 nan 0.000 0.528 100 L N 0.947 122.136 121.223 -0.056 0.000 2.362 100 L HA 0.020 4.413 4.340 0.090 0.000 0.219 100 L C 1.583 178.371 176.870 -0.137 0.000 1.134 100 L CA 0.647 55.472 54.840 -0.025 0.000 0.807 100 L CB -0.457 41.642 42.059 0.066 0.000 0.927 100 L HN 0.339 nan 8.230 nan 0.000 0.447 101 L N -1.352 119.700 121.223 -0.285 0.000 2.551 101 L HA -0.123 4.270 4.340 0.090 0.000 0.228 101 L C 1.675 178.394 176.870 -0.251 0.000 1.153 101 L CA 0.486 55.124 54.840 -0.337 0.000 0.851 101 L CB -0.345 41.485 42.059 -0.382 0.000 0.959 101 L HN 0.213 nan 8.230 nan 0.000 0.451 102 F N -0.218 119.720 119.950 -0.019 0.000 2.789 102 F HA 0.184 4.764 4.527 0.090 0.000 0.300 102 F C 1.722 177.502 175.800 -0.033 0.000 1.132 102 F CA -0.156 57.828 58.000 -0.027 0.000 1.404 102 F CB -0.770 38.214 39.000 -0.027 0.000 1.114 102 F HN -0.067 nan 8.300 nan 0.000 0.584 103 G N -0.412 108.446 108.800 0.098 0.000 3.099 103 G HA2 0.357 4.371 3.960 0.090 0.000 0.151 103 G HA3 0.357 4.371 3.960 0.090 0.000 0.151 103 G C 0.792 175.708 174.900 0.027 0.000 1.265 103 G CA -0.481 44.654 45.100 0.058 0.000 0.981 103 G HN 0.056 nan 8.290 nan 0.000 0.601 104 L N 0.207 121.451 121.223 0.035 0.000 2.478 104 L HA 0.098 4.492 4.340 0.090 0.000 0.223 104 L C 2.588 179.455 176.870 -0.006 0.000 1.140 104 L CA -0.035 54.837 54.840 0.054 0.000 0.842 104 L CB -0.206 41.934 42.059 0.135 0.000 0.953 104 L HN 0.298 nan 8.230 nan 0.000 0.452 105 L N 1.336 122.503 121.223 -0.094 0.000 2.042 105 L HA -0.106 4.288 4.340 0.090 0.000 0.210 105 L C -0.438 176.286 176.870 -0.243 0.000 1.076 105 L CA 2.211 56.893 54.840 -0.263 0.000 0.749 105 L CB -1.389 40.431 42.059 -0.398 0.000 0.893 105 L HN 0.094 nan 8.230 nan 0.000 0.432 106 P HA -0.189 nan 4.420 nan 0.000 0.216 106 P C 1.338 178.609 177.300 -0.049 0.000 1.153 106 P CA 1.813 64.828 63.100 -0.142 0.000 0.848 106 P CB -0.253 31.377 31.700 -0.117 0.000 0.787 107 R N -0.222 120.264 120.500 -0.023 0.000 2.148 107 R HA -0.005 4.389 4.340 0.090 0.000 0.223 107 R C 2.009 178.345 176.300 0.060 0.000 1.088 107 R CA 1.184 57.300 56.100 0.026 0.000 0.985 107 R CB -1.365 28.947 30.300 0.019 0.000 0.880 107 R HN 0.161 nan 8.270 nan 0.000 0.451 108 I N 1.356 121.940 120.570 0.022 0.000 2.163 108 I HA -0.247 3.977 4.170 0.090 0.000 0.240 108 I C 2.410 178.551 176.117 0.039 0.000 1.081 108 I CA 1.410 62.725 61.300 0.025 0.000 1.353 108 I CB -0.221 37.754 38.000 -0.042 0.000 1.054 108 I HN 0.104 nan 8.210 nan 0.000 0.407 109 I N -0.187 120.362 120.570 -0.034 0.000 2.208 109 I HA -0.363 3.861 4.170 0.090 0.000 0.245 109 I C 2.723 178.909 176.117 0.115 0.000 1.097 109 I CA 1.465 62.775 61.300 0.017 0.000 1.363 109 I CB -0.671 37.272 38.000 -0.095 0.000 1.051 109 I HN 0.370 nan 8.210 nan 0.000 0.413 110 H N 0.822 119.898 119.070 0.011 0.000 2.326 110 H HA -0.177 4.433 4.556 0.090 0.000 0.301 110 H C 2.205 177.556 175.328 0.038 0.000 1.081 110 H CA 1.772 57.829 56.048 0.015 0.000 1.334 110 H CB -0.007 29.746 29.762 -0.014 0.000 1.385 110 H HN 0.202 nan 8.280 nan 0.000 0.504 111 L N 0.594 121.914 121.223 0.163 0.000 2.046 111 L HA -0.206 4.188 4.340 0.090 0.000 0.208 111 L C 2.433 179.354 176.870 0.084 0.000 1.077 111 L CA 1.697 56.599 54.840 0.104 0.000 0.747 111 L CB -1.121 41.000 42.059 0.103 0.000 0.896 111 L HN 0.235 nan 8.230 nan 0.000 0.432 112 Y N 0.361 120.672 120.300 0.018 0.000 2.145 112 Y HA -0.281 4.323 4.550 0.090 0.000 0.286 112 Y C 2.904 178.851 175.900 0.079 0.000 1.145 112 Y CA 2.251 60.398 58.100 0.079 0.000 1.148 112 Y CB -0.343 38.186 38.460 0.115 0.000 0.981 112 Y HN 0.200 nan 8.280 nan 0.000 0.507 113 R N -0.136 120.376 120.500 0.019 0.000 2.096 113 R HA -0.227 4.167 4.340 0.090 0.000 0.240 113 R C 2.110 178.302 176.300 -0.180 0.000 1.139 113 R CA 1.990 58.024 56.100 -0.110 0.000 0.952 113 R CB -0.181 30.033 30.300 -0.143 0.000 0.854 113 R HN 0.386 nan 8.270 nan 0.000 0.436 114 Q N -0.158 119.514 119.800 -0.213 0.000 2.135 114 Q HA -0.105 4.288 4.340 0.090 0.000 0.204 114 Q C 1.889 177.774 176.000 -0.193 0.000 0.981 114 Q CA 1.707 57.398 55.803 -0.187 0.000 0.856 114 Q CB -0.315 28.337 28.738 -0.144 0.000 0.902 114 Q HN 0.460 nan 8.270 nan 0.000 0.425 115 A N 0.405 123.056 122.820 -0.282 0.000 2.206 115 A HA -0.073 4.301 4.320 0.090 0.000 0.211 115 A C 0.269 177.440 177.584 -0.688 0.000 1.158 115 A CA 0.471 52.230 52.037 -0.462 0.000 0.761 115 A CB -0.067 18.606 19.000 -0.545 0.000 0.801 115 A HN 0.238 nan 8.150 nan 0.000 0.473 116 H N -0.660 118.312 119.070 -0.164 0.000 2.380 116 H HA 0.193 4.802 4.556 0.089 0.000 0.231 116 H C -2.137 173.138 175.328 -0.090 0.000 1.415 116 H CA -1.602 54.377 56.048 -0.114 0.000 1.433 116 H CB 0.558 30.212 29.762 -0.179 0.000 1.544 116 H HN 0.288 nan 8.280 nan 0.000 0.503 117 P HA -0.098 nan 4.420 nan 0.000 0.222 117 P C 0.789 178.095 177.300 0.010 0.000 1.147 117 P CA 0.873 63.968 63.100 -0.008 0.000 0.790 117 P CB 0.647 32.337 31.700 -0.017 0.000 0.780 118 N N -0.616 118.111 118.700 0.044 0.000 2.280 118 N HA 0.061 4.855 4.740 0.090 0.000 0.192 118 N C 0.377 175.888 175.510 0.001 0.000 1.109 118 N CA -0.072 52.998 53.050 0.034 0.000 0.855 118 N CB 0.201 38.725 38.487 0.063 0.000 0.974 118 N HN 0.193 nan 8.380 nan 0.000 0.482 119 L N 1.418 122.629 121.223 -0.020 0.000 2.275 119 L HA 0.286 4.680 4.340 0.090 0.000 0.288 119 L C 0.385 177.196 176.870 -0.100 0.000 1.046 119 L CA -0.555 54.201 54.840 -0.139 0.000 0.805 119 L CB 0.891 42.812 42.059 -0.231 0.000 1.193 119 L HN -0.117 nan 8.230 nan 0.000 0.426 120 R N 5.595 126.032 120.500 -0.105 0.000 2.234 120 R HA 0.477 4.871 4.340 0.090 0.000 0.324 120 R C -1.112 175.157 176.300 -0.051 0.000 1.054 120 R CA -0.273 55.790 56.100 -0.061 0.000 0.912 120 R CB 0.303 30.576 30.300 -0.045 0.000 1.030 120 R HN 0.738 nan 8.270 nan 0.000 0.455 121 I N 4.360 124.917 120.570 -0.021 0.000 2.330 121 I HA 0.208 4.432 4.170 0.090 0.000 0.289 121 I C -0.231 175.880 176.117 -0.009 0.000 1.001 121 I CA -0.418 60.891 61.300 0.015 0.000 1.193 121 I CB 1.769 39.801 38.000 0.054 0.000 1.345 121 I HN 0.539 nan 8.210 nan 0.000 0.461 122 E N 7.275 127.478 120.200 0.004 0.000 2.133 122 E HA 0.529 4.932 4.350 0.090 0.000 0.274 122 E C -1.119 175.396 176.600 -0.143 0.000 0.930 122 E CA -0.629 55.711 56.400 -0.100 0.000 0.770 122 E CB 2.184 31.882 29.700 -0.004 0.000 1.104 122 E HN 0.454 nan 8.360 nan 0.000 0.403 123 L N 3.779 124.845 121.223 -0.263 0.000 2.296 123 L HA 0.453 4.846 4.340 0.090 0.000 0.286 123 L C -1.061 175.703 176.870 -0.177 0.000 1.023 123 L CA -0.878 53.942 54.840 -0.032 0.000 0.812 123 L CB 0.558 42.639 42.059 0.036 0.000 1.223 123 L HN 0.526 nan 8.230 nan 0.000 0.421 124 Y N 1.253 121.729 120.300 0.293 0.000 2.326 124 Y HA 0.239 4.843 4.550 0.089 0.000 0.329 124 Y C 0.179 175.833 175.900 -0.410 0.000 0.973 124 Y CA -0.707 57.408 58.100 0.024 0.000 1.162 124 Y CB 1.699 40.158 38.460 -0.001 0.000 1.147 124 Y HN 0.504 nan 8.280 nan 0.000 0.456 125 E N 6.187 126.086 120.200 -0.501 0.000 2.257 125 E HA 0.440 4.844 4.350 0.090 0.000 0.278 125 E C -0.871 175.492 176.600 -0.395 0.000 1.049 125 E CA -0.147 55.700 56.400 -0.921 0.000 0.876 125 E CB 0.425 29.808 29.700 -0.528 0.000 1.035 125 E HN 0.757 nan 8.360 nan 0.000 0.419 126 M N 1.756 121.138 119.600 -0.364 0.000 2.490 126 M HA 0.447 4.980 4.480 0.090 0.000 0.286 126 M C -0.212 176.033 176.300 -0.093 0.000 1.185 126 M CA -1.031 54.178 55.300 -0.153 0.000 0.912 126 M CB 1.125 33.669 32.600 -0.092 0.000 1.744 126 M HN 0.356 nan 8.290 nan 0.000 0.494 127 G N 0.942 109.719 108.800 -0.037 0.000 2.664 127 G HA2 0.361 4.374 3.960 0.090 0.000 0.242 127 G HA3 0.361 4.374 3.960 0.090 0.000 0.242 127 G C 0.438 175.350 174.900 0.021 0.000 1.225 127 G CA -0.023 45.083 45.100 0.009 0.000 0.849 127 G HN 0.884 nan 8.290 nan 0.000 0.581 128 T N 0.208 114.791 114.554 0.050 0.000 2.788 128 T HA -0.148 4.256 4.350 0.090 0.000 0.268 128 T C 2.242 176.958 174.700 0.028 0.000 1.044 128 T CA 1.532 63.664 62.100 0.053 0.000 1.139 128 T CB -0.121 68.791 68.868 0.074 0.000 0.867 128 T HN 0.586 nan 8.240 nan 0.000 0.454 129 K N 1.144 121.556 120.400 0.020 0.000 2.026 129 K HA -0.045 4.329 4.320 0.090 0.000 0.208 129 K C 2.536 179.135 176.600 -0.003 0.000 1.048 129 K CA 1.276 57.567 56.287 0.006 0.000 0.929 129 K CB -0.342 32.162 32.500 0.007 0.000 0.713 129 K HN 0.287 nan 8.250 nan 0.000 0.439 130 A N 0.994 123.810 122.820 -0.006 0.000 1.972 130 A HA -0.207 4.167 4.320 0.090 0.000 0.219 130 A C 1.948 179.516 177.584 -0.027 0.000 1.169 130 A CA 1.444 53.468 52.037 -0.020 0.000 0.635 130 A CB -0.445 18.540 19.000 -0.026 0.000 0.810 130 A HN 0.491 nan 8.150 nan 0.000 0.446 131 Q N -0.862 118.929 119.800 -0.015 0.000 2.124 131 Q HA -0.125 4.268 4.340 0.090 0.000 0.202 131 Q C 2.138 178.121 176.000 -0.028 0.000 0.977 131 Q CA 1.850 57.643 55.803 -0.017 0.000 0.850 131 Q CB -0.405 28.337 28.738 0.008 0.000 0.901 131 Q HN 0.699 nan 8.270 nan 0.000 0.429 132 T N 1.180 115.724 114.554 -0.016 0.000 2.652 132 T HA -0.156 4.248 4.350 0.090 0.000 0.267 132 T C 1.565 176.244 174.700 -0.035 0.000 1.039 132 T CA 1.275 63.363 62.100 -0.021 0.000 1.153 132 T CB -0.157 68.711 68.868 -0.001 0.000 0.863 132 T HN 0.231 nan 8.240 nan 0.000 0.428 133 E N 1.269 121.450 120.200 -0.032 0.000 2.106 133 E HA 0.003 4.407 4.350 0.090 0.000 0.192 133 E C 2.559 179.129 176.600 -0.050 0.000 0.984 133 E CA 1.087 57.464 56.400 -0.038 0.000 0.806 133 E CB -0.612 29.068 29.700 -0.033 0.000 0.750 133 E HN 0.516 nan 8.360 nan 0.000 0.458 134 A N 1.103 123.888 122.820 -0.058 0.000 1.933 134 A HA -0.133 4.241 4.320 0.090 0.000 0.218 134 A C 2.383 179.923 177.584 -0.074 0.000 1.175 134 A CA 1.035 53.025 52.037 -0.078 0.000 0.628 134 A CB -0.649 18.296 19.000 -0.093 0.000 0.814 134 A HN 0.174 nan 8.150 nan 0.000 0.444 135 L N -0.692 120.491 121.223 -0.067 0.000 2.027 135 L HA -0.176 4.217 4.340 0.090 0.000 0.206 135 L C 2.582 179.414 176.870 -0.065 0.000 1.074 135 L CA 1.612 56.409 54.840 -0.071 0.000 0.745 135 L CB -0.352 41.654 42.059 -0.088 0.000 0.898 135 L HN 0.327 nan 8.230 nan 0.000 0.433 136 K N -0.015 120.350 120.400 -0.059 0.000 2.147 136 K HA -0.171 4.203 4.320 0.090 0.000 0.205 136 K C 1.591 178.165 176.600 -0.045 0.000 1.049 136 K CA 1.248 57.505 56.287 -0.050 0.000 0.936 136 K CB -0.070 32.404 32.500 -0.043 0.000 0.722 136 K HN 0.411 nan 8.250 nan 0.000 0.446 137 E N -0.442 119.729 120.200 -0.048 0.000 2.489 137 E HA 0.029 4.433 4.350 0.090 0.000 0.193 137 E C 0.635 177.205 176.600 -0.050 0.000 1.057 137 E CA 0.169 56.541 56.400 -0.047 0.000 0.866 137 E CB 0.456 30.126 29.700 -0.050 0.000 0.916 137 E HN 0.463 nan 8.360 nan 0.000 0.500 138 G N 2.000 110.769 108.800 -0.052 0.000 2.148 138 G HA2 -0.363 3.650 3.960 0.090 0.000 0.254 138 G HA3 -0.363 3.650 3.960 0.090 0.000 0.254 138 G C 0.905 175.768 174.900 -0.062 0.000 0.981 138 G CA 0.499 45.570 45.100 -0.048 0.000 0.670 138 G HN 0.270 nan 8.290 nan 0.000 0.528 139 R N -0.328 120.118 120.500 -0.089 0.000 2.200 139 R HA 0.340 4.734 4.340 0.090 0.000 0.208 139 R C 1.518 177.718 176.300 -0.168 0.000 1.033 139 R CA 1.315 57.330 56.100 -0.142 0.000 1.000 139 R CB 0.084 30.276 30.300 -0.179 0.000 0.906 139 R HN 0.772 nan 8.270 nan 0.000 0.462 140 I N -3.653 116.854 120.570 -0.105 0.000 2.934 140 I HA 0.368 4.592 4.170 0.090 0.000 0.306 140 I C -0.541 175.560 176.117 -0.028 0.000 1.110 140 I CA -0.928 60.344 61.300 -0.046 0.000 1.019 140 I CB 2.476 40.463 38.000 -0.021 0.000 1.227 140 I HN -0.263 nan 8.210 nan 0.000 0.434 141 D N 2.437 122.836 120.400 -0.002 0.000 2.380 141 D HA 0.326 5.020 4.640 0.090 0.000 0.212 141 D C 0.462 176.725 176.300 -0.062 0.000 1.021 141 D CA 0.593 54.580 54.000 -0.021 0.000 0.884 141 D CB 1.266 42.069 40.800 0.005 0.000 1.001 141 D HN 0.670 nan 8.370 nan 0.000 0.506 142 A N 0.288 123.073 122.820 -0.058 0.000 2.486 142 A HA 0.663 5.037 4.320 0.090 0.000 0.300 142 A C -0.382 177.142 177.584 -0.100 0.000 1.048 142 A CA -0.463 51.482 52.037 -0.154 0.000 0.696 142 A CB 2.130 20.984 19.000 -0.243 0.000 1.278 142 A HN 0.027 nan 8.150 nan 0.000 0.405 143 G N 0.347 109.034 108.800 -0.188 0.000 2.544 143 G HA2 0.603 4.617 3.960 0.090 0.000 0.313 143 G HA3 0.603 4.617 3.960 0.090 0.000 0.313 143 G C -1.235 173.565 174.900 -0.168 0.000 1.316 143 G CA -0.387 44.675 45.100 -0.062 0.000 0.944 143 G HN 0.407 nan 8.290 nan 0.000 0.489 144 F N 2.009 122.022 119.950 0.105 0.000 2.385 144 F HA 0.632 5.213 4.527 0.089 0.000 0.360 144 F C 0.950 176.836 175.800 0.143 0.000 1.122 144 F CA -0.104 57.969 58.000 0.122 0.000 1.090 144 F CB 2.215 41.285 39.000 0.117 0.000 1.150 144 F HN 0.625 nan 8.300 nan 0.000 0.472 145 G N 2.369 111.338 108.800 0.282 0.000 2.818 145 G HA2 0.538 4.552 3.960 0.090 0.000 0.286 145 G HA3 0.538 4.552 3.960 0.090 0.000 0.286 145 G C -0.109 174.947 174.900 0.261 0.000 1.364 145 G CA -0.878 44.362 45.100 0.233 0.000 0.938 145 G HN 0.534 nan 8.290 nan 0.000 0.490 146 R N -0.421 120.218 120.500 0.231 0.000 2.543 146 R HA 0.269 4.662 4.340 0.090 0.000 0.323 146 R C -0.120 176.325 176.300 0.241 0.000 1.002 146 R CA -0.111 56.138 56.100 0.249 0.000 1.106 146 R CB 0.309 30.767 30.300 0.262 0.000 1.280 146 R HN 0.410 nan 8.270 nan 0.000 0.549 147 L N -2.719 118.632 121.223 0.214 0.000 2.838 147 L HA 0.551 4.945 4.340 0.090 0.000 0.266 147 L C -1.584 175.151 176.870 -0.225 0.000 1.040 147 L CA -0.998 53.891 54.840 0.082 0.000 0.906 147 L CB 1.492 43.552 42.059 0.001 0.000 1.501 147 L HN -0.172 nan 8.230 nan 0.000 0.407 148 K N 1.473 121.560 120.400 -0.520 0.000 2.307 148 K HA 0.654 5.028 4.320 0.090 0.000 0.263 148 K C -1.279 175.006 176.600 -0.525 0.000 0.973 148 K CA -0.652 55.087 56.287 -0.913 0.000 0.846 148 K CB 1.277 33.006 32.500 -1.285 0.000 1.100 148 K HN 0.575 nan 8.250 nan 0.000 0.438 149 I N 3.632 123.954 120.570 -0.413 0.000 2.307 149 I HA 0.132 4.356 4.170 0.090 0.000 0.289 149 I C -0.006 176.010 176.117 -0.168 0.000 1.021 149 I CA -0.445 60.733 61.300 -0.204 0.000 1.224 149 I CB 0.942 38.897 38.000 -0.076 0.000 1.376 149 I HN 0.566 nan 8.210 nan 0.000 0.470 150 S N 5.906 121.512 115.700 -0.156 0.000 2.537 150 S HA 0.156 4.680 4.470 0.090 0.000 0.286 150 S C 0.021 174.621 174.600 -0.001 0.000 1.299 150 S CA -0.039 58.119 58.200 -0.070 0.000 1.067 150 S CB 0.511 63.663 63.200 -0.079 0.000 0.864 150 S HN 0.578 nan 8.310 nan 0.000 0.494 151 D N 2.278 122.706 120.400 0.047 0.000 2.937 151 D HA 0.214 4.908 4.640 0.090 0.000 0.215 151 D C -2.186 174.116 176.300 0.003 0.000 1.274 151 D CA -1.533 52.476 54.000 0.015 0.000 0.869 151 D CB 2.121 42.928 40.800 0.012 0.000 1.675 151 D HN 0.159 nan 8.370 nan 0.000 0.538 152 P HA -0.020 nan 4.420 nan 0.000 0.222 152 P C 0.899 178.179 177.300 -0.033 0.000 1.147 152 P CA 0.482 63.570 63.100 -0.019 0.000 0.790 152 P CB 0.262 31.951 31.700 -0.018 0.000 0.780 153 A N -0.803 121.994 122.820 -0.038 0.000 2.169 153 A HA 0.126 4.499 4.320 0.090 0.000 0.212 153 A C 1.098 178.633 177.584 -0.082 0.000 1.153 153 A CA 0.537 52.543 52.037 -0.052 0.000 0.756 153 A CB -0.327 18.646 19.000 -0.045 0.000 0.813 153 A HN 0.061 nan 8.150 nan 0.000 0.471 154 I N 0.203 120.714 120.570 -0.099 0.000 2.603 154 I HA 0.336 4.560 4.170 0.090 0.000 0.300 154 I C -0.343 175.633 176.117 -0.235 0.000 1.017 154 I CA -0.775 60.405 61.300 -0.199 0.000 1.098 154 I CB 1.806 39.656 38.000 -0.249 0.000 1.279 154 I HN 0.313 nan 8.210 nan 0.000 0.437 155 K N 3.953 124.161 120.400 -0.320 0.000 2.324 155 K HA 0.715 5.089 4.320 0.090 0.000 0.253 155 K C -1.396 174.983 176.600 -0.370 0.000 0.932 155 K CA -0.753 55.384 56.287 -0.249 0.000 0.799 155 K CB 1.956 34.364 32.500 -0.155 0.000 1.154 155 K HN 0.486 nan 8.250 nan 0.000 0.425 156 H N -0.030 119.002 119.070 -0.062 0.000 2.573 156 H HA 0.441 5.052 4.556 0.090 0.000 0.351 156 H C -0.976 174.393 175.328 0.067 0.000 1.163 156 H CA -0.751 55.287 56.048 -0.017 0.000 1.205 156 H CB 2.274 31.961 29.762 -0.125 0.000 1.605 156 H HN 0.624 nan 8.280 nan 0.000 0.525 157 S N 1.942 117.803 115.700 0.269 0.000 2.647 157 S HA 0.192 4.716 4.470 0.090 0.000 0.300 157 S C -0.938 173.785 174.600 0.205 0.000 1.129 157 S CA -0.752 57.559 58.200 0.186 0.000 1.029 157 S CB 1.190 64.433 63.200 0.071 0.000 1.007 157 S HN 0.432 nan 8.310 nan 0.000 0.484 158 L N 5.047 126.315 121.223 0.074 0.000 2.456 158 L HA 0.287 4.681 4.340 0.090 0.000 0.277 158 L C 0.655 177.434 176.870 -0.151 0.000 1.124 158 L CA 0.361 55.020 54.840 -0.301 0.000 0.880 158 L CB -0.377 41.502 42.059 -0.300 0.000 1.192 158 L HN 0.788 nan 8.230 nan 0.000 0.463 159 L N 4.948 126.091 121.223 -0.134 0.000 2.049 159 L HA 0.103 4.497 4.340 0.090 0.000 0.203 159 L C 1.051 177.970 176.870 0.082 0.000 1.074 159 L CA 0.872 55.703 54.840 -0.015 0.000 0.749 159 L CB -0.354 41.729 42.059 0.040 0.000 0.907 159 L HN 0.788 nan 8.230 nan 0.000 0.439 160 R N -1.561 118.928 120.500 -0.018 0.000 2.752 160 R HA 0.311 4.705 4.340 0.090 0.000 0.277 160 R C -1.549 174.662 176.300 -0.149 0.000 1.024 160 R CA -0.863 55.178 56.100 -0.098 0.000 0.866 160 R CB 0.864 31.014 30.300 -0.250 0.000 1.278 160 R HN -0.192 nan 8.270 nan 0.000 0.473 161 N N 0.890 119.509 118.700 -0.135 0.000 2.408 161 N HA 0.208 5.002 4.740 0.090 0.000 0.280 161 N C -1.139 174.324 175.510 -0.078 0.000 1.002 161 N CA -0.521 52.477 53.050 -0.087 0.000 0.907 161 N CB 1.872 40.331 38.487 -0.047 0.000 1.161 161 N HN 0.427 nan 8.380 nan 0.000 0.488 162 E N 1.425 121.606 120.200 -0.031 0.000 2.301 162 E HA 0.215 4.618 4.350 0.090 0.000 0.275 162 E C 0.033 176.658 176.600 0.041 0.000 1.030 162 E CA -0.657 55.741 56.400 -0.003 0.000 0.852 162 E CB 1.400 31.118 29.700 0.031 0.000 1.060 162 E HN 0.098 nan 8.360 nan 0.000 0.401 163 R N 1.896 122.418 120.500 0.038 0.000 2.590 163 R HA 0.197 4.591 4.340 0.090 0.000 0.274 163 R C 0.047 176.392 176.300 0.075 0.000 1.061 163 R CA -0.030 56.099 56.100 0.047 0.000 1.081 163 R CB 0.004 30.323 30.300 0.032 0.000 0.984 163 R HN 0.437 nan 8.270 nan 0.000 0.448 164 L N 3.527 124.799 121.223 0.081 0.000 2.375 164 L HA 0.429 4.823 4.340 0.090 0.000 0.271 164 L C 0.628 177.550 176.870 0.087 0.000 1.107 164 L CA -0.143 54.765 54.840 0.113 0.000 0.806 164 L CB 0.720 42.834 42.059 0.092 0.000 1.146 164 L HN 0.336 nan 8.230 nan 0.000 0.447 165 M N 1.644 121.321 119.600 0.128 0.000 2.658 165 M HA 0.483 5.017 4.480 0.090 0.000 0.295 165 M C -1.153 175.241 176.300 0.157 0.000 1.248 165 M CA -0.946 54.431 55.300 0.128 0.000 0.843 165 M CB 2.622 35.317 32.600 0.157 0.000 1.749 165 M HN 0.113 nan 8.290 nan 0.000 0.464 166 V N 1.525 121.511 119.914 0.120 0.000 2.347 166 V HA 0.563 4.737 4.120 0.090 0.000 0.280 166 V C 0.055 176.176 176.094 0.046 0.000 1.021 166 V CA -0.893 61.459 62.300 0.085 0.000 0.847 166 V CB 0.870 32.713 31.823 0.033 0.000 0.990 166 V HN 0.892 nan 8.190 nan 0.000 0.444 167 A N 5.588 128.420 122.820 0.021 0.000 2.362 167 A HA 0.750 5.124 4.320 0.090 0.000 0.276 167 A C -0.089 177.396 177.584 -0.165 0.000 1.153 167 A CA -0.227 51.705 52.037 -0.176 0.000 0.813 167 A CB 0.577 19.469 19.000 -0.181 0.000 1.081 167 A HN 1.501 nan 8.150 nan 0.000 0.507 168 V N 0.693 120.483 119.914 -0.207 0.000 3.114 168 V HA 0.495 4.669 4.120 0.090 0.000 0.308 168 V C 0.019 176.064 176.094 -0.082 0.000 1.168 168 V CA -1.030 61.180 62.300 -0.150 0.000 1.015 168 V CB 1.392 33.104 31.823 -0.185 0.000 1.050 168 V HN 0.961 nan 8.190 nan 0.000 0.433 169 H N 1.673 120.708 119.070 -0.057 0.000 2.790 169 H HA 0.334 4.942 4.556 0.086 0.000 0.358 169 H C 1.383 176.704 175.328 -0.011 0.000 1.103 169 H CA 0.704 56.738 56.048 -0.023 0.000 1.426 169 H CB 2.139 31.919 29.762 0.030 0.000 1.424 169 H HN 1.081 nan 8.280 nan 0.000 0.599 170 A N 3.260 125.801 122.820 -0.465 0.000 1.986 170 A HA -0.221 4.152 4.320 0.090 0.000 0.220 170 A C 2.358 179.928 177.584 -0.022 0.000 1.171 170 A CA 2.083 53.969 52.037 -0.250 0.000 0.640 170 A CB -0.698 18.079 19.000 -0.371 0.000 0.811 170 A HN 0.759 nan 8.150 nan 0.000 0.451 171 S N -1.436 114.371 115.700 0.177 0.000 2.562 171 S HA -0.010 4.514 4.470 0.090 0.000 0.221 171 S C 0.805 175.489 174.600 0.141 0.000 0.975 171 S CA -0.167 58.141 58.200 0.179 0.000 0.918 171 S CB -0.569 62.770 63.200 0.232 0.000 0.772 171 S HN 0.628 nan 8.310 nan 0.000 0.531 172 H N 3.238 122.365 119.070 0.096 0.000 2.848 172 H HA 0.149 4.746 4.556 0.069 0.000 0.341 172 H C -1.766 173.580 175.328 0.031 0.000 1.060 172 H CA -1.057 55.025 56.048 0.056 0.000 1.444 172 H CB 1.177 30.971 29.762 0.054 0.000 1.446 172 H HN 0.041 nan 8.280 nan 0.000 0.583 173 P HA -0.185 nan 4.420 nan 0.000 0.217 173 P C 1.802 179.186 177.300 0.139 0.000 1.151 173 P CA 1.149 64.239 63.100 -0.018 0.000 0.849 173 P CB 0.161 31.794 31.700 -0.112 0.000 0.787 174 L N -1.298 120.151 121.223 0.376 0.000 2.191 174 L HA -0.163 4.231 4.340 0.090 0.000 0.212 174 L C 2.001 178.944 176.870 0.123 0.000 1.103 174 L CA 1.181 56.157 54.840 0.228 0.000 0.769 174 L CB -0.883 41.282 42.059 0.177 0.000 0.908 174 L HN -0.001 nan 8.230 nan 0.000 0.438 175 N N -0.497 118.280 118.700 0.128 0.000 2.521 175 N HA -0.119 4.675 4.740 0.090 0.000 0.188 175 N C 1.583 177.116 175.510 0.038 0.000 1.146 175 N CA 0.469 53.554 53.050 0.059 0.000 0.893 175 N CB 0.170 38.684 38.487 0.045 0.000 0.975 175 N HN 0.240 nan 8.380 nan 0.000 0.451 176 Q N -0.493 119.335 119.800 0.046 0.000 2.451 176 Q HA 0.093 4.487 4.340 0.090 0.000 0.206 176 Q C 0.309 176.323 176.000 0.023 0.000 0.947 176 Q CA 0.476 56.296 55.803 0.027 0.000 0.937 176 Q CB 0.166 28.919 28.738 0.025 0.000 1.025 176 Q HN 0.526 nan 8.270 nan 0.000 0.511 177 M N -2.042 117.574 119.600 0.028 0.000 3.075 177 M HA 0.371 4.905 4.480 0.090 0.000 0.340 177 M C 0.589 176.896 176.300 0.011 0.000 1.329 177 M CA -0.164 55.147 55.300 0.018 0.000 0.778 177 M CB 0.486 33.099 32.600 0.022 0.000 1.389 177 M HN -0.214 nan 8.290 nan 0.000 0.499 178 K N 1.171 121.577 120.400 0.011 0.000 2.155 178 K HA -0.107 4.267 4.320 0.090 0.000 0.203 178 K C 0.895 177.497 176.600 0.003 0.000 1.052 178 K CA 1.726 58.019 56.287 0.009 0.000 0.948 178 K CB 0.390 32.897 32.500 0.010 0.000 0.728 178 K HN 0.322 nan 8.250 nan 0.000 0.448 179 D N 0.885 121.285 120.400 0.000 0.000 2.084 179 D HA -0.181 4.513 4.640 0.090 0.000 0.196 179 D C 1.767 178.061 176.300 -0.009 0.000 0.985 179 D CA 1.511 55.509 54.000 -0.004 0.000 0.826 179 D CB -0.050 40.748 40.800 -0.003 0.000 0.978 179 D HN 0.423 nan 8.370 nan 0.000 0.456 180 K N 0.258 120.652 120.400 -0.009 0.000 2.186 180 K HA 0.181 4.554 4.320 0.090 0.000 0.202 180 K C 1.006 177.582 176.600 -0.039 0.000 1.052 180 K CA 0.951 57.228 56.287 -0.016 0.000 0.965 180 K CB 0.252 32.749 32.500 -0.005 0.000 0.746 180 K HN 0.140 nan 8.250 nan 0.000 0.457 181 G N 0.551 109.328 108.800 -0.038 0.000 2.712 181 G HA2 -0.085 3.929 3.960 0.090 0.000 0.683 181 G HA3 -0.085 3.929 3.960 0.090 0.000 0.683 181 G C -0.493 174.351 174.900 -0.094 0.000 1.320 181 G CA -0.471 44.589 45.100 -0.067 0.000 0.847 181 G HN 0.720 nan 8.290 nan 0.000 0.553 182 V N -2.930 116.913 119.914 -0.118 0.000 3.155 182 V HA 0.984 5.158 4.120 0.090 0.000 0.313 182 V C 0.091 176.050 176.094 -0.227 0.000 1.162 182 V CA -0.985 61.259 62.300 -0.093 0.000 1.048 182 V CB 1.788 33.617 31.823 0.009 0.000 1.092 182 V HN 1.215 nan 8.190 nan 0.000 0.447 183 H N -0.063 119.009 119.070 0.004 0.000 2.651 183 H HA 0.628 5.216 4.556 0.054 0.000 0.353 183 H C 0.842 176.168 175.328 -0.004 0.000 1.178 183 H CA -0.409 55.627 56.048 -0.020 0.000 1.224 183 H CB 1.712 31.455 29.762 -0.032 0.000 1.702 183 H HN 0.596 nan 8.280 nan 0.000 0.550 184 L N 0.541 121.816 121.223 0.086 0.000 2.081 184 L HA -0.254 4.140 4.340 0.090 0.000 0.212 184 L C 1.965 178.960 176.870 0.209 0.000 1.080 184 L CA 1.557 56.420 54.840 0.038 0.000 0.754 184 L CB -0.387 41.554 42.059 -0.195 0.000 0.893 184 L HN 0.728 nan 8.230 nan 0.000 0.433 185 N N -1.289 117.504 118.700 0.155 0.000 2.520 185 N HA -0.186 4.608 4.740 0.090 0.000 0.185 185 N C 1.013 176.602 175.510 0.132 0.000 1.068 185 N CA 1.122 54.258 53.050 0.143 0.000 0.911 185 N CB -0.553 37.975 38.487 0.068 0.000 0.961 185 N HN 0.332 nan 8.380 nan 0.000 0.446 186 D N 0.315 120.802 120.400 0.144 0.000 2.347 186 D HA 0.049 4.742 4.640 0.090 0.000 0.215 186 D C 1.339 177.719 176.300 0.132 0.000 0.976 186 D CA 0.341 54.417 54.000 0.126 0.000 0.884 186 D CB 0.353 41.228 40.800 0.125 0.000 0.915 186 D HN 0.403 nan 8.370 nan 0.000 0.526 187 L N -0.053 121.272 121.223 0.170 0.000 2.640 187 L HA 0.162 4.556 4.340 0.090 0.000 0.230 187 L C 1.852 178.775 176.870 0.089 0.000 1.123 187 L CA -0.177 54.760 54.840 0.161 0.000 0.900 187 L CB 0.360 42.577 42.059 0.264 0.000 1.146 187 L HN -0.119 nan 8.230 nan 0.000 0.484 188 I N 0.508 121.123 120.570 0.074 0.000 2.546 188 I HA -0.180 4.044 4.170 0.090 0.000 0.255 188 I C 1.277 177.373 176.117 -0.035 0.000 1.163 188 I CA 1.551 62.842 61.300 -0.015 0.000 1.457 188 I CB 0.021 38.033 38.000 0.021 0.000 1.092 188 I HN 0.158 nan 8.210 nan 0.000 0.434 189 D N 0.608 121.013 120.400 0.008 0.000 2.358 189 D HA 0.085 4.779 4.640 0.090 0.000 0.224 189 D C 0.328 176.642 176.300 0.023 0.000 1.123 189 D CA 0.171 54.176 54.000 0.007 0.000 0.833 189 D CB 0.119 40.930 40.800 0.018 0.000 0.946 189 D HN 0.322 nan 8.370 nan 0.000 0.505 190 E N 0.551 120.768 120.200 0.028 0.000 2.250 190 E HA 0.276 4.680 4.350 0.090 0.000 0.265 190 E C 0.008 176.616 176.600 0.014 0.000 1.033 190 E CA -0.626 55.806 56.400 0.053 0.000 0.888 190 E CB 1.235 30.978 29.700 0.072 0.000 1.151 190 E HN -0.170 nan 8.360 nan 0.000 0.412 191 K N 1.280 121.697 120.400 0.029 0.000 2.292 191 K HA 0.325 4.698 4.320 0.090 0.000 0.290 191 K C -0.224 176.385 176.600 0.014 0.000 1.083 191 K CA 0.172 56.467 56.287 0.014 0.000 0.918 191 K CB 0.021 32.535 32.500 0.024 0.000 1.089 191 K HN 0.258 nan 8.250 nan 0.000 0.473 192 I N 4.413 124.983 120.570 -0.001 0.000 2.331 192 I HA 0.183 4.407 4.170 0.090 0.000 0.292 192 I C -0.288 175.860 176.117 0.052 0.000 0.998 192 I CA -0.721 60.592 61.300 0.022 0.000 1.267 192 I CB 0.836 38.828 38.000 -0.014 0.000 1.386 192 I HN 0.314 nan 8.210 nan 0.000 0.476 193 L N 7.554 128.835 121.223 0.096 0.000 2.261 193 L HA 0.425 4.819 4.340 0.090 0.000 0.289 193 L C -0.201 176.804 176.870 0.225 0.000 1.059 193 L CA -0.334 54.588 54.840 0.137 0.000 0.816 193 L CB 0.360 42.497 42.059 0.130 0.000 1.191 193 L HN 0.430 nan 8.230 nan 0.000 0.431 194 L N 4.403 125.737 121.223 0.185 0.000 2.399 194 L HA 0.563 4.956 4.340 0.090 0.000 0.265 194 L C -0.512 176.542 176.870 0.306 0.000 1.089 194 L CA -0.666 54.285 54.840 0.184 0.000 0.802 194 L CB 1.154 43.259 42.059 0.076 0.000 1.180 194 L HN 0.489 nan 8.230 nan 0.000 0.454 195 Y N 0.448 120.868 120.300 0.199 0.000 2.702 195 Y HA 0.615 5.217 4.550 0.087 0.000 0.336 195 Y C -3.191 172.881 175.900 0.286 0.000 1.203 195 Y CA -2.200 56.017 58.100 0.195 0.000 1.072 195 Y CB 0.633 39.193 38.460 0.167 0.000 1.327 195 Y HN 0.262 nan 8.280 nan 0.000 0.456 196 P HA 0.213 nan 4.420 nan 0.000 0.282 196 P C 0.096 177.511 177.300 0.191 0.000 1.287 196 P CA -0.191 63.105 63.100 0.327 0.000 0.792 196 P CB 1.535 33.396 31.700 0.268 0.000 1.163 197 S N -2.573 113.217 115.700 0.150 0.000 2.605 197 S HA 0.066 4.589 4.470 0.090 0.000 0.217 197 S C 0.950 175.596 174.600 0.077 0.000 0.958 197 S CA -0.270 57.991 58.200 0.101 0.000 0.919 197 S CB -1.192 62.059 63.200 0.086 0.000 0.780 197 S HN 0.583 nan 8.310 nan 0.000 0.507 198 S N 1.931 117.680 115.700 0.083 0.000 2.587 198 S HA 0.362 4.886 4.470 0.090 0.000 0.260 198 S C -2.756 171.873 174.600 0.049 0.000 1.353 198 S CA -1.013 57.223 58.200 0.060 0.000 0.995 198 S CB -0.732 62.505 63.200 0.062 0.000 0.912 198 S HN 0.142 nan 8.310 nan 0.000 0.568 199 P HA 0.183 nan 4.420 nan 0.000 0.267 199 P C -0.497 176.819 177.300 0.028 0.000 1.200 199 P CA -0.094 63.022 63.100 0.026 0.000 0.772 199 P CB 0.302 32.011 31.700 0.016 0.000 0.855 200 K N 3.288 123.701 120.400 0.022 0.000 2.118 200 K HA 0.401 4.775 4.320 0.090 0.000 0.267 200 K C -2.170 174.435 176.600 0.010 0.000 0.991 200 K CA -1.994 54.304 56.287 0.019 0.000 0.916 200 K CB -0.134 32.375 32.500 0.014 0.000 1.041 200 K HN 0.371 nan 8.250 nan 0.000 0.455 201 P HA 0.165 nan 4.420 nan 0.000 0.278 201 P C -0.736 176.582 177.300 0.029 0.000 1.238 201 P CA -0.306 62.801 63.100 0.011 0.000 0.794 201 P CB 0.726 32.424 31.700 -0.003 0.000 0.955 202 N N 0.349 119.075 118.700 0.043 0.000 3.316 202 N HA 0.111 4.904 4.740 0.090 0.000 0.300 202 N C 0.432 176.005 175.510 0.104 0.000 1.567 202 N CA -0.910 52.191 53.050 0.085 0.000 0.821 202 N CB -0.433 38.112 38.487 0.097 0.000 1.748 202 N HN 0.178 nan 8.380 nan 0.000 0.603 203 F N 1.125 121.076 119.950 0.002 0.000 2.115 203 F HA -0.222 4.358 4.527 0.089 0.000 0.300 203 F C 2.192 177.957 175.800 -0.058 0.000 1.092 203 F CA 2.849 60.835 58.000 -0.024 0.000 1.245 203 F CB -0.498 38.450 39.000 -0.087 0.000 0.995 203 F HN 0.590 nan 8.300 nan 0.000 0.481 204 S N -1.481 114.119 115.700 -0.166 0.000 2.447 204 S HA -0.157 4.367 4.470 0.090 0.000 0.233 204 S C 1.862 176.363 174.600 -0.164 0.000 1.006 204 S CA 1.316 59.374 58.200 -0.237 0.000 0.957 204 S CB -1.158 61.996 63.200 -0.077 0.000 0.773 204 S HN 0.475 nan 8.310 nan 0.000 0.507 205 T N 1.401 115.903 114.554 -0.086 0.000 2.674 205 T HA -0.144 4.260 4.350 0.090 0.000 0.265 205 T C 1.695 176.374 174.700 -0.036 0.000 1.039 205 T CA 1.904 63.981 62.100 -0.038 0.000 1.150 205 T CB -0.733 68.133 68.868 -0.003 0.000 0.864 205 T HN 0.726 nan 8.240 nan 0.000 0.427 206 H N 0.951 119.919 119.070 -0.169 0.000 2.387 206 H HA 0.017 4.630 4.556 0.095 0.000 0.299 206 H C 2.033 177.235 175.328 -0.211 0.000 1.090 206 H CA 1.112 57.057 56.048 -0.171 0.000 1.332 206 H CB -0.708 28.952 29.762 -0.169 0.000 1.386 206 H HN 0.120 nan 8.280 nan 0.000 0.516 207 V N 0.278 119.937 119.914 -0.424 0.000 2.255 207 V HA -0.294 3.880 4.120 0.090 0.000 0.247 207 V C 2.497 178.531 176.094 -0.100 0.000 1.051 207 V CA 1.972 64.036 62.300 -0.392 0.000 1.018 207 V CB -0.492 31.087 31.823 -0.406 0.000 0.641 207 V HN 0.446 nan 8.190 nan 0.000 0.445 208 M N -0.097 119.490 119.600 -0.022 0.000 2.229 208 M HA -0.094 4.439 4.480 0.090 0.000 0.264 208 M C 2.019 178.362 176.300 0.072 0.000 1.063 208 M CA 1.383 56.744 55.300 0.100 0.000 1.114 208 M CB -1.615 30.999 32.600 0.023 0.000 1.387 208 M HN 0.395 nan 8.290 nan 0.000 0.420 209 N N 1.124 119.808 118.700 -0.027 0.000 2.166 209 N HA -0.096 4.698 4.740 0.090 0.000 0.186 209 N C 1.755 177.212 175.510 -0.088 0.000 1.019 209 N CA 1.308 54.337 53.050 -0.035 0.000 0.856 209 N CB -0.523 37.963 38.487 -0.002 0.000 0.993 209 N HN 0.610 nan 8.380 nan 0.000 0.426 210 I N -2.738 117.702 120.570 -0.217 0.000 2.394 210 I HA -0.113 4.111 4.170 0.090 0.000 0.251 210 I C 1.563 177.588 176.117 -0.153 0.000 1.136 210 I CA 1.062 62.211 61.300 -0.251 0.000 1.425 210 I CB -0.504 37.250 38.000 -0.411 0.000 1.079 210 I HN -0.215 nan 8.210 nan 0.000 0.425 211 F N 2.115 122.033 119.950 -0.052 0.000 2.084 211 F HA -0.134 4.426 4.527 0.055 0.000 0.296 211 F C 2.877 178.669 175.800 -0.013 0.000 1.111 211 F CA 1.961 59.960 58.000 -0.001 0.000 1.224 211 F CB -0.901 38.086 39.000 -0.021 0.000 0.991 211 F HN 0.003 nan 8.300 nan 0.000 0.471 212 S N -0.190 115.602 115.700 0.154 0.000 2.383 212 S HA -0.221 4.303 4.470 0.090 0.000 0.229 212 S C 1.562 176.143 174.600 -0.032 0.000 1.030 212 S CA 1.553 59.784 58.200 0.051 0.000 1.002 212 S CB -0.508 62.705 63.200 0.021 0.000 0.829 212 S HN 0.337 nan 8.310 nan 0.000 0.467 213 D N 0.534 120.856 120.400 -0.130 0.000 2.228 213 D HA -0.090 4.604 4.640 0.090 0.000 0.203 213 D C 0.927 176.934 176.300 -0.488 0.000 0.988 213 D CA 1.052 54.854 54.000 -0.329 0.000 0.864 213 D CB -0.164 40.351 40.800 -0.475 0.000 0.928 213 D HN 0.525 nan 8.370 nan 0.000 0.469 214 H N -1.567 117.513 119.070 0.017 0.000 2.512 214 H HA 0.363 4.975 4.556 0.094 0.000 0.276 214 H C 1.163 176.512 175.328 0.034 0.000 1.126 214 H CA 0.369 56.427 56.048 0.017 0.000 1.060 214 H CB 0.651 30.416 29.762 0.005 0.000 1.646 214 H HN 0.061 nan 8.280 nan 0.000 0.571 215 G N 1.594 110.448 108.800 0.091 0.000 2.221 215 G HA2 -0.271 3.743 3.960 0.090 0.000 0.265 215 G HA3 -0.271 3.743 3.960 0.090 0.000 0.265 215 G C -0.042 174.914 174.900 0.093 0.000 1.041 215 G CA 0.075 45.219 45.100 0.073 0.000 0.807 215 G HN 0.309 nan 8.290 nan 0.000 0.502 216 L N -0.343 120.966 121.223 0.142 0.000 2.307 216 L HA 0.671 5.065 4.340 0.090 0.000 0.284 216 L C 0.289 177.220 176.870 0.100 0.000 1.023 216 L CA -0.689 54.249 54.840 0.162 0.000 0.810 216 L CB 2.019 44.272 42.059 0.322 0.000 1.231 216 L HN 0.265 nan 8.230 nan 0.000 0.423 217 E N 4.802 125.006 120.200 0.007 0.000 2.267 217 E HA 0.362 4.766 4.350 0.090 0.000 0.248 217 E C -2.500 174.007 176.600 -0.155 0.000 0.899 217 E CA -1.944 54.415 56.400 -0.069 0.000 0.764 217 E CB 1.648 31.326 29.700 -0.037 0.000 1.227 217 E HN 0.257 nan 8.360 nan 0.000 0.421 218 P HA -0.040 nan 4.420 nan 0.000 0.261 218 P C 0.552 177.746 177.300 -0.177 0.000 1.183 218 P CA 0.275 63.170 63.100 -0.341 0.000 0.761 218 P CB 0.866 32.239 31.700 -0.545 0.000 0.785 219 T N 0.145 114.628 114.554 -0.118 0.000 3.067 219 T HA 0.077 4.481 4.350 0.090 0.000 0.261 219 T C 0.408 175.074 174.700 -0.057 0.000 1.110 219 T CA 0.542 62.600 62.100 -0.070 0.000 1.113 219 T CB -0.100 68.741 68.868 -0.045 0.000 0.917 219 T HN 0.294 nan 8.240 nan 0.000 0.499 220 K N 1.733 122.094 120.400 -0.066 0.000 2.668 220 K HA 0.546 4.919 4.320 0.090 0.000 0.246 220 K C -1.071 175.500 176.600 -0.048 0.000 0.976 220 K CA -0.577 55.685 56.287 -0.042 0.000 0.902 220 K CB 1.934 34.420 32.500 -0.023 0.000 1.172 220 K HN 0.449 nan 8.250 nan 0.000 0.452 221 I N -0.443 120.103 120.570 -0.040 0.000 2.689 221 I HA 0.566 4.790 4.170 0.090 0.000 0.299 221 I C -1.245 174.872 176.117 -0.001 0.000 1.059 221 I CA -0.895 60.388 61.300 -0.028 0.000 1.055 221 I CB 2.188 40.160 38.000 -0.047 0.000 1.243 221 I HN 0.367 nan 8.210 nan 0.000 0.425 222 N N 2.749 121.461 118.700 0.021 0.000 2.287 222 N HA 0.284 5.078 4.740 0.090 0.000 0.289 222 N C -1.677 173.870 175.510 0.062 0.000 1.066 222 N CA -0.813 52.258 53.050 0.035 0.000 0.841 222 N CB 2.469 40.977 38.487 0.035 0.000 1.599 222 N HN 0.724 nan 8.380 nan 0.000 0.476 223 E N 1.868 122.107 120.200 0.064 0.000 2.227 223 E HA 0.477 4.881 4.350 0.090 0.000 0.282 223 E C -0.747 175.914 176.600 0.102 0.000 1.015 223 E CA -0.748 55.708 56.400 0.093 0.000 0.823 223 E CB 0.937 30.683 29.700 0.077 0.000 1.081 223 E HN 0.415 nan 8.360 nan 0.000 0.396 224 V N 1.657 121.658 119.914 0.145 0.000 3.113 224 V HA 0.464 4.638 4.120 0.090 0.000 0.316 224 V C 1.166 177.350 176.094 0.149 0.000 1.125 224 V CA -0.802 61.571 62.300 0.122 0.000 1.026 224 V CB 1.758 33.641 31.823 0.099 0.000 1.080 224 V HN 0.855 nan 8.190 nan 0.000 0.444 225 R N 0.629 121.191 120.500 0.103 0.000 2.066 225 R HA 0.046 4.440 4.340 0.090 0.000 0.232 225 R C 0.641 177.022 176.300 0.135 0.000 1.131 225 R CA 2.046 58.207 56.100 0.102 0.000 0.955 225 R CB 0.155 30.494 30.300 0.066 0.000 0.851 225 R HN 0.981 nan 8.270 nan 0.000 0.432 226 E N -2.989 117.264 120.200 0.088 0.000 2.415 226 E HA 0.038 4.442 4.350 0.090 0.000 0.271 226 E C 0.226 176.671 176.600 -0.260 0.000 1.094 226 E CA -0.544 55.890 56.400 0.057 0.000 0.881 226 E CB 0.875 30.625 29.700 0.083 0.000 1.581 226 E HN -0.159 nan 8.360 nan 0.000 0.460 227 V N 1.063 120.684 119.914 -0.488 0.000 2.332 227 V HA -0.279 3.895 4.120 0.090 0.000 0.248 227 V C 2.381 178.257 176.094 -0.364 0.000 1.055 227 V CA 2.852 64.647 62.300 -0.842 0.000 1.038 227 V CB -0.619 30.899 31.823 -0.508 0.000 0.651 227 V HN 0.748 nan 8.190 nan 0.000 0.450 228 Q N -0.826 118.883 119.800 -0.152 0.000 2.224 228 Q HA -0.172 4.222 4.340 0.090 0.000 0.203 228 Q C 2.110 178.066 176.000 -0.073 0.000 0.970 228 Q CA 1.698 57.449 55.803 -0.087 0.000 0.865 228 Q CB -0.711 28.017 28.738 -0.015 0.000 0.922 228 Q HN 0.501 nan 8.270 nan 0.000 0.445 229 L N 1.061 122.241 121.223 -0.071 0.000 2.017 229 L HA -0.064 4.330 4.340 0.090 0.000 0.208 229 L C 2.698 179.543 176.870 -0.043 0.000 1.073 229 L CA 1.832 56.650 54.840 -0.037 0.000 0.745 229 L CB -1.811 40.243 42.059 -0.009 0.000 0.894 229 L HN 0.331 nan 8.230 nan 0.000 0.432 230 A N -0.013 122.752 122.820 -0.092 0.000 1.883 230 A HA -0.194 4.180 4.320 0.090 0.000 0.217 230 A C 2.371 179.929 177.584 -0.043 0.000 1.186 230 A CA 1.530 53.537 52.037 -0.050 0.000 0.624 230 A CB -0.702 18.249 19.000 -0.082 0.000 0.822 230 A HN 0.386 nan 8.150 nan 0.000 0.444 231 L N -0.839 120.336 121.223 -0.079 0.000 2.017 231 L HA -0.133 4.261 4.340 0.090 0.000 0.208 231 L C 2.879 179.725 176.870 -0.040 0.000 1.073 231 L CA 1.218 56.019 54.840 -0.065 0.000 0.745 231 L CB -1.037 40.982 42.059 -0.068 0.000 0.894 231 L HN 0.502 nan 8.230 nan 0.000 0.432 232 G N 0.207 108.991 108.800 -0.027 0.000 2.418 232 G HA2 -0.206 3.808 3.960 0.090 0.000 0.217 232 G HA3 -0.206 3.808 3.960 0.090 0.000 0.217 232 G C 1.651 176.559 174.900 0.013 0.000 1.158 232 G CA 0.545 45.643 45.100 -0.002 0.000 0.771 232 G HN 0.215 nan 8.290 nan 0.000 0.545 233 L N 0.176 121.404 121.223 0.008 0.000 2.083 233 L HA -0.075 4.319 4.340 0.090 0.000 0.209 233 L C 2.993 179.879 176.870 0.026 0.000 1.083 233 L CA 0.356 55.208 54.840 0.019 0.000 0.752 233 L CB -0.437 41.634 42.059 0.020 0.000 0.899 233 L HN 0.092 nan 8.230 nan 0.000 0.433 234 V N 0.160 120.085 119.914 0.017 0.000 2.295 234 V HA -0.298 3.875 4.120 0.090 0.000 0.246 234 V C 2.757 178.894 176.094 0.072 0.000 1.049 234 V CA 1.870 64.184 62.300 0.023 0.000 1.024 234 V CB -0.883 30.926 31.823 -0.023 0.000 0.648 234 V HN 0.490 nan 8.190 nan 0.000 0.447 235 A N -0.174 122.682 122.820 0.060 0.000 2.024 235 A HA -0.076 4.297 4.320 0.090 0.000 0.220 235 A C 2.231 179.929 177.584 0.190 0.000 1.164 235 A CA 1.922 54.038 52.037 0.131 0.000 0.643 235 A CB -0.561 18.481 19.000 0.070 0.000 0.806 235 A HN 0.609 nan 8.150 nan 0.000 0.451 236 A N -2.075 120.804 122.820 0.098 0.000 2.208 236 A HA 0.419 4.793 4.320 0.090 0.000 0.209 236 A C 1.693 179.287 177.584 0.017 0.000 1.161 236 A CA 1.201 53.275 52.037 0.062 0.000 0.782 236 A CB -0.689 18.333 19.000 0.036 0.000 0.816 236 A HN 1.870 nan 8.150 nan 0.000 0.477 237 G N -0.660 108.147 108.800 0.012 0.000 2.134 237 G HA2 -0.234 3.780 3.960 0.090 0.000 0.209 237 G HA3 -0.234 3.780 3.960 0.090 0.000 0.209 237 G C 0.459 175.353 174.900 -0.010 0.000 0.993 237 G CA 0.632 45.700 45.100 -0.053 0.000 0.669 237 G HN 0.566 nan 8.290 nan 0.000 0.519 238 E N -0.407 119.801 120.200 0.014 0.000 2.385 238 E HA 0.461 4.864 4.350 0.090 0.000 0.194 238 E C 1.467 178.083 176.600 0.028 0.000 1.013 238 E CA 1.433 57.844 56.400 0.018 0.000 0.866 238 E CB 0.109 29.821 29.700 0.020 0.000 0.832 238 E HN 1.287 nan 8.360 nan 0.000 0.500 239 G N 0.064 108.885 108.800 0.035 0.000 2.399 239 G HA2 0.226 4.239 3.960 0.090 0.000 0.256 239 G HA3 0.226 4.239 3.960 0.090 0.000 0.256 239 G C -1.245 173.660 174.900 0.009 0.000 1.236 239 G CA -0.378 44.744 45.100 0.036 0.000 0.914 239 G HN 0.220 nan 8.290 nan 0.000 0.482 240 I N -2.567 117.998 120.570 -0.008 0.000 3.108 240 I HA 0.932 5.156 4.170 0.090 0.000 0.312 240 I C -0.487 175.651 176.117 0.036 0.000 1.095 240 I CA -1.117 60.159 61.300 -0.040 0.000 1.000 240 I CB 2.270 40.198 38.000 -0.120 0.000 1.229 240 I HN 0.765 nan 8.210 nan 0.000 0.454 241 S N 2.302 118.041 115.700 0.064 0.000 2.536 241 S HA 0.668 5.192 4.470 0.090 0.000 0.271 241 S C -1.253 173.472 174.600 0.209 0.000 1.134 241 S CA -0.525 57.776 58.200 0.168 0.000 0.897 241 S CB 1.475 64.798 63.200 0.205 0.000 1.094 241 S HN 0.530 nan 8.310 nan 0.000 0.473 242 L N 4.309 125.694 121.223 0.270 0.000 2.290 242 L HA 0.674 5.068 4.340 0.090 0.000 0.284 242 L C -0.106 177.035 176.870 0.451 0.000 1.078 242 L CA -0.112 54.895 54.840 0.279 0.000 0.815 242 L CB 1.322 43.499 42.059 0.197 0.000 1.162 242 L HN 0.511 nan 8.230 nan 0.000 0.435 243 V N 1.731 121.890 119.914 0.409 0.000 3.049 243 V HA 0.765 4.939 4.120 0.090 0.000 0.309 243 V C -2.781 173.497 176.094 0.306 0.000 1.148 243 V CA -2.537 60.021 62.300 0.431 0.000 0.990 243 V CB 2.058 34.095 31.823 0.357 0.000 1.039 243 V HN 0.455 nan 8.190 nan 0.000 0.430 244 P HA 0.306 nan 4.420 nan 0.000 0.269 244 P C 0.781 178.117 177.300 0.060 0.000 1.209 244 P CA 0.525 63.708 63.100 0.138 0.000 0.776 244 P CB 1.033 32.775 31.700 0.070 0.000 0.876 245 A N 2.512 125.352 122.820 0.033 0.000 1.978 245 A HA -0.201 4.173 4.320 0.090 0.000 0.220 245 A C 2.049 179.574 177.584 -0.098 0.000 1.170 245 A CA 2.296 54.310 52.037 -0.039 0.000 0.636 245 A CB -1.758 17.236 19.000 -0.010 0.000 0.810 245 A HN 0.623 nan 8.150 nan 0.000 0.448 246 S N -0.922 114.757 115.700 -0.036 0.000 2.474 246 S HA -0.118 4.405 4.470 0.090 0.000 0.235 246 S C 1.579 176.140 174.600 -0.064 0.000 0.997 246 S CA 1.565 59.752 58.200 -0.023 0.000 0.949 246 S CB -1.141 62.088 63.200 0.048 0.000 0.766 246 S HN 0.511 nan 8.310 nan 0.000 0.517 247 T N 2.670 117.161 114.554 -0.106 0.000 2.897 247 T HA -0.148 4.256 4.350 0.090 0.000 0.271 247 T C 1.618 176.071 174.700 -0.412 0.000 1.084 247 T CA 1.529 63.512 62.100 -0.194 0.000 1.123 247 T CB -0.456 68.376 68.868 -0.060 0.000 0.865 247 T HN 0.615 nan 8.240 nan 0.000 0.496 248 Q N 0.736 120.183 119.800 -0.588 0.000 2.439 248 Q HA -0.020 4.374 4.340 0.090 0.000 0.211 248 Q C 2.410 178.232 176.000 -0.297 0.000 0.978 248 Q CA 0.645 56.038 55.803 -0.683 0.000 0.897 248 Q CB -0.225 28.168 28.738 -0.574 0.000 0.956 248 Q HN 0.424 nan 8.270 nan 0.000 0.483 249 S N 0.635 116.199 115.700 -0.226 0.000 2.419 249 S HA -0.091 4.433 4.470 0.090 0.000 0.235 249 S C 0.833 175.325 174.600 -0.179 0.000 1.019 249 S CA 0.741 58.848 58.200 -0.154 0.000 0.982 249 S CB -0.021 63.121 63.200 -0.096 0.000 0.789 249 S HN 0.306 nan 8.310 nan 0.000 0.490 250 I N 2.287 122.712 120.570 -0.242 0.000 2.304 250 I HA 0.219 4.443 4.170 0.090 0.000 0.291 250 I C -0.332 175.793 176.117 0.014 0.000 1.018 250 I CA -0.345 60.858 61.300 -0.162 0.000 1.260 250 I CB 0.878 38.728 38.000 -0.250 0.000 1.390 250 I HN 0.023 nan 8.210 nan 0.000 0.475 251 Q N 7.626 127.438 119.800 0.020 0.000 2.327 251 Q HA 0.589 4.983 4.340 0.090 0.000 0.270 251 Q C -0.969 175.055 176.000 0.040 0.000 1.022 251 Q CA -0.520 55.324 55.803 0.068 0.000 0.773 251 Q CB 2.976 31.741 28.738 0.046 0.000 1.251 251 Q HN 0.601 nan 8.270 nan 0.000 0.457 252 L N 1.770 123.011 121.223 0.029 0.000 2.334 252 L HA 0.504 4.898 4.340 0.090 0.000 0.273 252 L C 0.176 177.077 176.870 0.050 0.000 1.013 252 L CA -1.185 53.680 54.840 0.041 0.000 0.816 252 L CB 1.136 43.207 42.059 0.020 0.000 1.278 252 L HN 0.493 nan 8.230 nan 0.000 0.431 253 F N 3.508 123.434 119.950 -0.041 0.000 2.612 253 F HA -0.086 4.496 4.527 0.091 0.000 0.389 253 F C 1.146 176.891 175.800 -0.091 0.000 1.055 253 F CA 0.639 58.610 58.000 -0.049 0.000 1.232 253 F CB 0.016 39.001 39.000 -0.025 0.000 1.044 253 F HN 0.646 nan 8.300 nan 0.000 0.560 254 N N 2.879 121.215 118.700 -0.607 0.000 2.741 254 N HA -0.265 4.529 4.740 0.090 0.000 0.251 254 N C -0.869 174.363 175.510 -0.463 0.000 1.112 254 N CA 1.058 53.746 53.050 -0.604 0.000 0.750 254 N CB -1.416 36.694 38.487 -0.628 0.000 1.119 254 N HN 0.524 nan 8.380 nan 0.000 0.561 255 L N 0.044 121.092 121.223 -0.291 0.000 2.282 255 L HA 0.640 5.034 4.340 0.090 0.000 0.288 255 L C 0.096 176.777 176.870 -0.314 0.000 1.033 255 L CA -0.238 54.430 54.840 -0.287 0.000 0.807 255 L CB 1.801 43.713 42.059 -0.245 0.000 1.209 255 L HN 0.050 nan 8.230 nan 0.000 0.423 256 S N 3.660 119.155 115.700 -0.342 0.000 2.542 256 S HA 0.671 5.194 4.470 0.090 0.000 0.293 256 S C -1.456 172.951 174.600 -0.321 0.000 1.089 256 S CA -0.372 57.684 58.200 -0.241 0.000 0.961 256 S CB 0.723 63.840 63.200 -0.138 0.000 1.062 256 S HN 0.440 nan 8.310 nan 0.000 0.483 257 Y N 2.050 122.327 120.300 -0.039 0.000 2.328 257 Y HA 0.547 5.150 4.550 0.088 0.000 0.337 257 Y C -0.154 175.735 175.900 -0.019 0.000 0.966 257 Y CA -0.772 57.315 58.100 -0.023 0.000 1.136 257 Y CB 1.621 40.069 38.460 -0.020 0.000 1.170 257 Y HN 0.327 nan 8.280 nan 0.000 0.470 258 V N 5.937 125.920 119.914 0.115 0.000 2.417 258 V HA 0.412 4.586 4.120 0.090 0.000 0.291 258 V C -2.311 173.815 176.094 0.053 0.000 1.024 258 V CA -2.528 59.807 62.300 0.059 0.000 0.861 258 V CB 1.570 33.408 31.823 0.025 0.000 0.985 258 V HN 0.559 nan 8.190 nan 0.000 0.436 259 P HA 0.254 nan 4.420 nan 0.000 0.269 259 P C -0.716 176.569 177.300 -0.026 0.000 1.209 259 P CA -0.109 62.995 63.100 0.006 0.000 0.776 259 P CB 0.642 32.336 31.700 -0.010 0.000 0.876 260 L N 2.620 123.822 121.223 -0.035 0.000 2.322 260 L HA 0.314 4.708 4.340 0.090 0.000 0.279 260 L C 1.473 178.269 176.870 -0.122 0.000 1.036 260 L CA -0.476 54.315 54.840 -0.080 0.000 0.807 260 L CB 1.085 43.111 42.059 -0.055 0.000 1.226 260 L HN 0.338 nan 8.230 nan 0.000 0.433 261 L N 0.508 121.586 121.223 -0.242 0.000 2.354 261 L HA 0.086 4.480 4.340 0.090 0.000 0.212 261 L C 0.002 176.805 176.870 -0.112 0.000 1.091 261 L CA 0.022 54.705 54.840 -0.262 0.000 0.828 261 L CB -0.000 41.696 42.059 -0.604 0.000 0.973 261 L HN 0.645 nan 8.230 nan 0.000 0.461 262 D N 1.315 121.683 120.400 -0.055 0.000 2.531 262 D HA -0.027 4.667 4.640 0.090 0.000 0.239 262 D C -1.564 174.729 176.300 -0.012 0.000 1.144 262 D CA -0.662 53.339 54.000 0.002 0.000 0.869 262 D CB 0.473 41.242 40.800 -0.052 0.000 1.160 262 D HN -0.043 nan 8.370 nan 0.000 0.484 263 P HA -0.148 nan 4.420 nan 0.000 0.219 263 P C 0.599 177.917 177.300 0.030 0.000 1.146 263 P CA 0.996 64.106 63.100 0.017 0.000 0.808 263 P CB 0.129 31.843 31.700 0.024 0.000 0.779 264 D N -1.107 119.318 120.400 0.043 0.000 2.328 264 D HA 0.069 4.762 4.640 0.090 0.000 0.221 264 D C 0.545 176.866 176.300 0.035 0.000 1.072 264 D CA -0.172 53.870 54.000 0.071 0.000 0.850 264 D CB -0.752 40.124 40.800 0.127 0.000 0.922 264 D HN -0.001 nan 8.370 nan 0.000 0.516 265 A N 1.555 124.369 122.820 -0.010 0.000 3.063 265 A HA 0.465 4.839 4.320 0.090 0.000 0.263 265 A C 0.608 178.200 177.584 0.013 0.000 1.736 265 A CA -0.528 51.479 52.037 -0.049 0.000 1.408 265 A CB -1.309 17.646 19.000 -0.076 0.000 1.108 265 A HN 0.528 nan 8.150 nan 0.000 0.621 266 I N -3.156 117.457 120.570 0.073 0.000 3.174 266 I HA 0.849 5.073 4.170 0.090 0.000 0.313 266 I C -0.612 175.637 176.117 0.220 0.000 1.155 266 I CA -0.823 60.545 61.300 0.114 0.000 0.977 266 I CB 2.415 40.462 38.000 0.079 0.000 1.248 266 I HN 0.049 nan 8.210 nan 0.000 0.453 267 T N 3.142 117.808 114.554 0.187 0.000 2.971 267 T HA 0.586 4.990 4.350 0.090 0.000 0.304 267 T C -2.971 171.788 174.700 0.098 0.000 1.038 267 T CA -1.439 60.797 62.100 0.228 0.000 1.007 267 T CB 2.079 71.193 68.868 0.411 0.000 1.055 267 T HN 0.639 nan 8.240 nan 0.000 0.451 268 P HA 0.517 nan 4.420 nan 0.000 0.281 268 P C -0.873 176.401 177.300 -0.043 0.000 1.249 268 P CA -0.600 62.442 63.100 -0.096 0.000 0.810 268 P CB 1.103 32.698 31.700 -0.175 0.000 1.008 269 I N 2.551 123.042 120.570 -0.132 0.000 2.389 269 I HA 0.318 4.541 4.170 0.090 0.000 0.288 269 I C -0.353 175.692 176.117 -0.119 0.000 0.999 269 I CA -0.770 60.527 61.300 -0.006 0.000 1.129 269 I CB 0.888 38.929 38.000 0.069 0.000 1.288 269 I HN 0.277 nan 8.210 nan 0.000 0.444 270 Y N 5.889 126.249 120.300 0.100 0.000 2.446 270 Y HA 0.548 5.151 4.550 0.089 0.000 0.338 270 Y C -0.032 175.874 175.900 0.009 0.000 1.055 270 Y CA -0.670 57.469 58.100 0.066 0.000 1.101 270 Y CB 2.177 40.680 38.460 0.073 0.000 1.221 270 Y HN 0.408 nan 8.280 nan 0.000 0.460 271 I N 2.354 122.979 120.570 0.092 0.000 2.412 271 I HA 0.785 5.008 4.170 0.090 0.000 0.296 271 I C -0.984 175.079 176.117 -0.089 0.000 0.987 271 I CA -0.543 60.618 61.300 -0.232 0.000 1.180 271 I CB 0.823 38.569 38.000 -0.423 0.000 1.340 271 I HN 0.719 nan 8.210 nan 0.000 0.455 272 A N 7.462 130.158 122.820 -0.207 0.000 2.371 272 A HA 0.784 5.158 4.320 0.090 0.000 0.311 272 A C -1.035 176.391 177.584 -0.263 0.000 1.068 272 A CA -0.432 51.452 52.037 -0.255 0.000 0.744 272 A CB 1.595 20.447 19.000 -0.247 0.000 1.239 272 A HN 0.747 nan 8.150 nan 0.000 0.435 273 V N -0.301 119.459 119.914 -0.257 0.000 3.160 273 V HA 0.687 4.861 4.120 0.090 0.000 0.310 273 V C -0.188 175.795 176.094 -0.185 0.000 1.181 273 V CA -1.391 60.794 62.300 -0.193 0.000 1.047 273 V CB 1.392 33.124 31.823 -0.150 0.000 1.068 273 V HN 0.960 nan 8.190 nan 0.000 0.441 274 R N 1.448 121.869 120.500 -0.132 0.000 2.643 274 R HA 0.158 4.552 4.340 0.090 0.000 0.270 274 R C 1.559 177.790 176.300 -0.115 0.000 1.061 274 R CA 0.518 56.551 56.100 -0.112 0.000 1.107 274 R CB 0.108 30.364 30.300 -0.073 0.000 0.999 274 R HN 0.944 nan 8.270 nan 0.000 0.460 275 N N 1.926 120.563 118.700 -0.105 0.000 2.094 275 N HA -0.171 4.623 4.740 0.090 0.000 0.191 275 N C 0.429 175.882 175.510 -0.096 0.000 1.023 275 N CA 1.279 54.268 53.050 -0.102 0.000 0.857 275 N CB 0.230 38.671 38.487 -0.075 0.000 1.013 275 N HN 0.427 nan 8.380 nan 0.000 0.426 276 M N 1.405 120.964 119.600 -0.068 0.000 2.637 276 M HA 0.155 4.689 4.480 0.090 0.000 0.286 276 M C -0.417 175.863 176.300 -0.034 0.000 1.246 276 M CA -0.077 55.194 55.300 -0.048 0.000 0.978 276 M CB -0.187 32.400 32.600 -0.021 0.000 1.417 276 M HN 0.005 nan 8.290 nan 0.000 0.487 277 E N 3.055 123.218 120.200 -0.062 0.000 2.299 277 E HA 0.013 4.416 4.350 0.090 0.000 0.272 277 E C 0.389 176.999 176.600 0.017 0.000 1.043 277 E CA 0.467 56.855 56.400 -0.019 0.000 0.895 277 E CB 0.426 30.101 29.700 -0.041 0.000 1.011 277 E HN 0.508 nan 8.360 nan 0.000 0.432 278 E N 2.346 122.642 120.200 0.160 0.000 3.029 278 E HA 0.146 4.550 4.350 0.090 0.000 0.196 278 E C -0.351 176.485 176.600 0.392 0.000 0.973 278 E CA -0.431 56.206 56.400 0.395 0.000 1.242 278 E CB 0.406 30.321 29.700 0.358 0.000 1.056 278 E HN 0.250 nan 8.360 nan 0.000 0.469 279 S N 0.556 116.438 115.700 0.304 0.000 2.562 279 S HA 0.008 4.532 4.470 0.090 0.000 0.281 279 S C 1.226 175.990 174.600 0.274 0.000 1.333 279 S CA 0.366 58.715 58.200 0.248 0.000 1.052 279 S CB 1.384 64.722 63.200 0.231 0.000 0.884 279 S HN 0.322 nan 8.310 nan 0.000 0.506 280 T N 3.778 118.402 114.554 0.116 0.000 2.833 280 T HA -0.122 4.282 4.350 0.090 0.000 0.269 280 T C 1.151 175.883 174.700 0.052 0.000 1.054 280 T CA 1.685 63.784 62.100 -0.000 0.000 1.135 280 T CB -0.528 68.213 68.868 -0.211 0.000 0.869 280 T HN 0.748 nan 8.240 nan 0.000 0.466 281 Y N 0.700 121.076 120.300 0.126 0.000 2.293 281 Y HA 0.077 4.680 4.550 0.089 0.000 0.291 281 Y C 2.286 178.317 175.900 0.218 0.000 1.137 281 Y CA 0.446 58.610 58.100 0.105 0.000 1.202 281 Y CB -0.175 38.297 38.460 0.021 0.000 0.990 281 Y HN 0.260 nan 8.280 nan 0.000 0.537 282 I N -1.389 119.380 120.570 0.332 0.000 2.286 282 I HA -0.303 3.921 4.170 0.090 0.000 0.245 282 I C 2.178 178.485 176.117 0.316 0.000 1.104 282 I CA 1.326 62.736 61.300 0.182 0.000 1.397 282 I CB -1.361 36.733 38.000 0.156 0.000 1.072 282 I HN 0.245 nan 8.210 nan 0.000 0.417 283 Y N 1.595 122.166 120.300 0.451 0.000 2.128 283 Y HA -0.322 4.282 4.550 0.090 0.000 0.284 283 Y C 3.078 179.180 175.900 0.336 0.000 1.154 283 Y CA 2.303 60.702 58.100 0.498 0.000 1.149 283 Y CB -0.190 38.345 38.460 0.125 0.000 0.976 283 Y HN 0.110 nan 8.280 nan 0.000 0.505 284 S N -0.318 115.668 115.700 0.477 0.000 2.382 284 S HA -0.188 4.336 4.470 0.090 0.000 0.228 284 S C 2.011 176.863 174.600 0.420 0.000 1.027 284 S CA 1.341 59.822 58.200 0.469 0.000 0.991 284 S CB -0.755 62.815 63.200 0.617 0.000 0.823 284 S HN 0.478 nan 8.310 nan 0.000 0.469 285 L N 0.769 122.160 121.223 0.279 0.000 2.017 285 L HA 0.001 4.395 4.340 0.090 0.000 0.208 285 L C 1.954 178.788 176.870 -0.060 0.000 1.073 285 L CA 1.944 56.691 54.840 -0.155 0.000 0.745 285 L CB -1.237 40.537 42.059 -0.476 0.000 0.894 285 L HN 0.366 nan 8.230 nan 0.000 0.432 286 Y N 0.321 120.631 120.300 0.017 0.000 2.128 286 Y HA -0.222 4.382 4.550 0.089 0.000 0.284 286 Y C 2.674 178.533 175.900 -0.067 0.000 1.154 286 Y CA 1.694 59.774 58.100 -0.033 0.000 1.149 286 Y CB -0.558 37.901 38.460 -0.002 0.000 0.976 286 Y HN 0.258 nan 8.280 nan 0.000 0.505 287 E N -0.708 119.538 120.200 0.077 0.000 2.150 287 E HA -0.125 4.279 4.350 0.090 0.000 0.193 287 E C 2.176 178.824 176.600 0.079 0.000 0.985 287 E CA 1.529 57.942 56.400 0.020 0.000 0.814 287 E CB -0.590 29.099 29.700 -0.019 0.000 0.752 287 E HN 0.456 nan 8.360 nan 0.000 0.466 288 T N 1.630 116.259 114.554 0.125 0.000 2.777 288 T HA -0.067 4.337 4.350 0.090 0.000 0.266 288 T C 2.154 176.910 174.700 0.092 0.000 1.040 288 T CA 0.837 63.018 62.100 0.135 0.000 1.141 288 T CB -0.202 68.793 68.868 0.212 0.000 0.868 288 T HN 0.106 nan 8.240 nan 0.000 0.444 289 I N 0.774 121.370 120.570 0.044 0.000 2.163 289 I HA -0.229 3.995 4.170 0.090 0.000 0.243 289 I C 2.868 178.944 176.117 -0.069 0.000 1.085 289 I CA 1.432 62.701 61.300 -0.052 0.000 1.347 289 I CB -0.367 37.552 38.000 -0.135 0.000 1.044 289 I HN 0.130 nan 8.210 nan 0.000 0.408 290 R N 0.147 120.638 120.500 -0.016 0.000 2.091 290 R HA -0.249 4.145 4.340 0.090 0.000 0.238 290 R C 2.351 178.732 176.300 0.135 0.000 1.136 290 R CA 1.773 57.899 56.100 0.043 0.000 0.959 290 R CB -0.423 29.898 30.300 0.035 0.000 0.856 290 R HN 0.501 nan 8.270 nan 0.000 0.437 291 Q N 0.381 120.255 119.800 0.123 0.000 2.079 291 Q HA -0.149 4.245 4.340 0.090 0.000 0.200 291 Q C 2.077 178.197 176.000 0.201 0.000 0.974 291 Q CA 1.133 57.020 55.803 0.141 0.000 0.840 291 Q CB 0.161 28.958 28.738 0.099 0.000 0.898 291 Q HN 0.239 nan 8.270 nan 0.000 0.430 292 I N 0.205 120.908 120.570 0.221 0.000 2.179 292 I HA -0.268 3.956 4.170 0.090 0.000 0.242 292 I C 2.102 178.475 176.117 0.426 0.000 1.088 292 I CA 1.411 62.883 61.300 0.287 0.000 1.357 292 I CB -1.304 36.863 38.000 0.278 0.000 1.051 292 I HN 0.280 nan 8.210 nan 0.000 0.409 293 Y N 1.288 121.716 120.300 0.213 0.000 2.181 293 Y HA -0.143 4.461 4.550 0.090 0.000 0.288 293 Y C 2.718 178.757 175.900 0.232 0.000 1.146 293 Y CA 0.985 59.263 58.100 0.298 0.000 1.164 293 Y CB -1.147 37.462 38.460 0.247 0.000 0.982 293 Y HN 0.137 nan 8.280 nan 0.000 0.515 294 A N -0.963 122.059 122.820 0.336 0.000 1.908 294 A HA -0.279 4.095 4.320 0.090 0.000 0.218 294 A C 2.118 179.798 177.584 0.159 0.000 1.181 294 A CA 1.769 53.931 52.037 0.209 0.000 0.627 294 A CB -1.393 17.713 19.000 0.178 0.000 0.818 294 A HN 0.533 nan 8.150 nan 0.000 0.445 295 Y N 0.623 120.965 120.300 0.072 0.000 2.293 295 Y HA -0.115 4.489 4.550 0.090 0.000 0.291 295 Y C 2.025 177.900 175.900 -0.042 0.000 1.137 295 Y CA 1.834 59.947 58.100 0.021 0.000 1.202 295 Y CB 0.142 38.624 38.460 0.038 0.000 0.990 295 Y HN 0.316 nan 8.280 nan 0.000 0.537 296 E N -0.519 119.682 120.200 0.002 0.000 2.482 296 E HA 0.080 4.484 4.350 0.090 0.000 0.196 296 E C 1.681 177.981 176.600 -0.500 0.000 1.047 296 E CA 0.821 57.063 56.400 -0.264 0.000 0.869 296 E CB -0.317 29.222 29.700 -0.268 0.000 0.836 296 E HN 0.551 nan 8.360 nan 0.000 0.520 297 G N 1.082 109.700 108.800 -0.304 0.000 2.136 297 G HA2 -0.264 3.750 3.960 0.090 0.000 0.242 297 G HA3 -0.264 3.750 3.960 0.090 0.000 0.242 297 G C 0.027 174.787 174.900 -0.234 0.000 0.989 297 G CA -0.004 44.938 45.100 -0.263 0.000 0.682 297 G HN 0.121 nan 8.290 nan 0.000 0.522 298 F N 1.172 121.106 119.950 -0.026 0.000 2.375 298 F HA 0.585 5.165 4.527 0.088 0.000 0.313 298 F C 1.543 177.378 175.800 0.060 0.000 1.176 298 F CA -0.026 57.962 58.000 -0.021 0.000 1.142 298 F CB 0.343 39.265 39.000 -0.130 0.000 1.275 298 F HN -0.030 nan 8.300 nan 0.000 0.544 299 T N 0.843 115.586 114.554 0.315 0.000 2.918 299 T HA 0.097 4.501 4.350 0.090 0.000 0.302 299 T C -0.260 174.585 174.700 0.242 0.000 1.045 299 T CA -0.579 61.645 62.100 0.206 0.000 1.114 299 T CB 0.129 69.083 68.868 0.142 0.000 0.965 299 T HN 0.354 nan 8.240 nan 0.000 0.540 300 E N 3.059 123.358 120.200 0.165 0.000 2.366 300 E HA 0.130 4.534 4.350 0.090 0.000 0.266 300 E C -2.065 174.591 176.600 0.093 0.000 1.015 300 E CA -1.408 55.073 56.400 0.134 0.000 0.906 300 E CB 0.115 29.866 29.700 0.085 0.000 0.979 300 E HN 0.360 nan 8.360 nan 0.000 0.443 301 P HA 0.021 nan 4.420 nan 0.000 0.270 301 P C -2.407 174.883 177.300 -0.018 0.000 1.227 301 P CA -0.872 62.226 63.100 -0.003 0.000 0.788 301 P CB -0.288 31.358 31.700 -0.090 0.000 0.926 302 P HA -0.063 nan 4.420 nan 0.000 0.271 302 P C 0.133 177.386 177.300 -0.079 0.000 1.233 302 P CA 0.160 63.235 63.100 -0.041 0.000 0.795 302 P CB 0.228 31.904 31.700 -0.040 0.000 0.936 303 N N -0.125 118.542 118.700 -0.056 0.000 2.415 303 N HA -0.027 4.766 4.740 0.090 0.000 0.248 303 N C 0.115 175.568 175.510 -0.094 0.000 1.271 303 N CA -0.407 52.621 53.050 -0.037 0.000 0.913 303 N CB 0.267 38.762 38.487 0.014 0.000 1.129 303 N HN 0.299 nan 8.380 nan 0.000 0.444 304 W N 0.000 121.150 121.300 -0.250 0.000 2.388 304 W HA 0.000 4.714 4.660 0.090 0.000 0.303 304 W CA 0.000 57.151 57.345 -0.323 0.000 1.226 304 W CB 0.000 29.383 29.460 -0.128 0.000 1.126 304 W HN 0.000 nan 8.180 nan 0.000 0.535