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 2f97_1_A DATA FIRST_RESID 89 DATA SEQUENCE EKTIRIGFVG SLLFGLLPRI IHLYRQAHPN LRIELYEMGT KAQTEALKEG DATA SEQUENCE RIDAGFGRLK ISDPAIKRTL 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 0.000 176.574 176.600 -0.044 0.000 1.382 89 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 89 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 90 K N 1.910 122.262 120.400 -0.079 0.000 2.298 90 K HA 0.322 4.652 4.320 0.017 0.000 0.280 90 K C -1.031 175.460 176.600 -0.181 0.000 1.032 90 K CA 0.327 56.520 56.287 -0.157 0.000 0.958 90 K CB 1.264 33.584 32.500 -0.300 0.000 0.978 90 K HN 0.305 nan 8.250 nan 0.000 0.472 91 T N 5.252 119.718 114.554 -0.146 0.000 2.792 91 T HA 0.476 4.836 4.350 0.017 0.000 0.280 91 T C -0.621 174.017 174.700 -0.103 0.000 0.990 91 T CA -0.682 61.359 62.100 -0.099 0.000 0.960 91 T CB 0.543 69.396 68.868 -0.026 0.000 0.939 91 T HN 0.320 nan 8.240 nan 0.000 0.439 92 I N 3.547 124.072 120.570 -0.075 0.000 2.378 92 I HA 0.427 4.607 4.170 0.017 0.000 0.291 92 I C 0.297 176.471 176.117 0.095 0.000 0.992 92 I CA -0.753 60.548 61.300 0.002 0.000 1.154 92 I CB 1.696 39.713 38.000 0.027 0.000 1.315 92 I HN 0.476 nan 8.210 nan 0.000 0.448 93 R N 6.623 127.204 120.500 0.134 0.000 2.387 93 R HA 0.713 5.063 4.340 0.017 0.000 0.314 93 R C -0.865 175.577 176.300 0.237 0.000 0.958 93 R CA -0.633 55.607 56.100 0.233 0.000 0.846 93 R CB 2.140 32.607 30.300 0.278 0.000 1.147 93 R HN 0.473 nan 8.270 nan 0.000 0.447 94 I N 1.645 122.391 120.570 0.295 0.000 2.418 94 I HA 0.346 4.526 4.170 0.017 0.000 0.287 94 I C 0.517 176.884 176.117 0.416 0.000 1.008 94 I CA -0.662 60.827 61.300 0.314 0.000 1.104 94 I CB 2.200 40.389 38.000 0.315 0.000 1.264 94 I HN 0.652 nan 8.210 nan 0.000 0.438 95 G N 5.735 114.738 108.800 0.337 0.000 2.389 95 G HA2 0.723 4.693 3.960 0.017 0.000 0.317 95 G HA3 0.723 4.693 3.960 0.017 0.000 0.317 95 G C -1.072 174.066 174.900 0.397 0.000 1.137 95 G CA -0.259 45.005 45.100 0.272 0.000 0.870 95 G HN 0.574 nan 8.290 nan 0.000 0.496 96 F N 0.077 120.143 119.950 0.193 0.000 2.678 96 F HA 0.641 5.178 4.527 0.018 0.000 0.308 96 F C -0.512 175.362 175.800 0.123 0.000 1.118 96 F CA -1.718 56.395 58.000 0.188 0.000 0.959 96 F CB 1.092 40.177 39.000 0.141 0.000 1.305 96 F HN 0.607 nan 8.300 nan 0.000 0.443 97 V N 0.519 120.581 119.914 0.247 0.000 2.644 97 V HA 0.711 4.841 4.120 0.017 0.000 0.295 97 V C 1.096 177.353 176.094 0.271 0.000 1.053 97 V CA 0.275 62.666 62.300 0.153 0.000 0.987 97 V CB 0.918 32.831 31.823 0.149 0.000 1.006 97 V HN 1.282 nan 8.190 nan 0.000 0.472 98 G N 2.236 111.144 108.800 0.181 0.000 2.448 98 G HA2 -0.227 3.743 3.960 0.017 0.000 0.219 98 G HA3 -0.227 3.743 3.960 0.017 0.000 0.219 98 G C 1.516 176.469 174.900 0.087 0.000 1.127 98 G CA 1.178 46.380 45.100 0.171 0.000 0.766 98 G HN 1.294 nan 8.290 nan 0.000 0.552 99 S N 0.150 115.937 115.700 0.145 0.000 2.500 99 S HA 0.086 4.566 4.470 0.017 0.000 0.239 99 S C 2.053 176.721 174.600 0.113 0.000 0.989 99 S CA 0.614 58.914 58.200 0.167 0.000 0.951 99 S CB -0.214 62.986 63.200 -0.000 0.000 0.759 99 S HN 0.307 nan 8.310 nan 0.000 0.523 100 L N 0.223 121.476 121.223 0.050 0.000 2.509 100 L HA 0.292 4.641 4.340 0.017 0.000 0.222 100 L C 1.941 178.729 176.870 -0.137 0.000 1.123 100 L CA 0.171 55.004 54.840 -0.010 0.000 0.856 100 L CB -0.316 41.758 42.059 0.026 0.000 0.985 100 L HN 0.304 nan 8.230 nan 0.000 0.456 101 L N -1.097 119.964 121.223 -0.270 0.000 2.376 101 L HA -0.119 4.231 4.340 0.017 0.000 0.219 101 L C 1.748 178.354 176.870 -0.440 0.000 1.133 101 L CA 0.967 55.544 54.840 -0.439 0.000 0.816 101 L CB -0.276 41.457 42.059 -0.543 0.000 0.933 101 L HN 0.216 nan 8.230 nan 0.000 0.449 102 F N -0.517 119.393 119.950 -0.065 0.000 2.789 102 F HA 0.178 4.715 4.527 0.016 0.000 0.300 102 F C 1.714 177.469 175.800 -0.076 0.000 1.132 102 F CA 0.108 58.066 58.000 -0.069 0.000 1.404 102 F CB -0.547 38.411 39.000 -0.070 0.000 1.114 102 F HN -0.066 nan 8.300 nan 0.000 0.584 103 G N -0.494 108.330 108.800 0.041 0.000 3.019 103 G HA2 0.336 4.306 3.960 0.017 0.000 0.152 103 G HA3 0.336 4.306 3.960 0.017 0.000 0.152 103 G C 0.441 175.323 174.900 -0.031 0.000 1.320 103 G CA -0.302 44.800 45.100 0.005 0.000 1.013 103 G HN -0.070 nan 8.290 nan 0.000 0.593 104 L N -0.015 121.193 121.223 -0.026 0.000 2.395 104 L HA 0.171 4.521 4.340 0.017 0.000 0.218 104 L C 2.558 179.380 176.870 -0.080 0.000 1.130 104 L CA 0.553 55.389 54.840 -0.008 0.000 0.826 104 L CB -0.819 41.287 42.059 0.079 0.000 0.941 104 L HN 0.414 nan 8.230 nan 0.000 0.451 105 L N 0.869 121.991 121.223 -0.169 0.000 1.990 105 L HA -0.146 4.204 4.340 0.017 0.000 0.213 105 L C -0.449 176.256 176.870 -0.275 0.000 1.072 105 L CA 2.258 56.907 54.840 -0.318 0.000 0.755 105 L CB -1.670 40.127 42.059 -0.436 0.000 0.889 105 L HN 0.167 nan 8.230 nan 0.000 0.432 106 P HA -0.204 nan 4.420 nan 0.000 0.215 106 P C 1.330 178.577 177.300 -0.088 0.000 1.153 106 P CA 1.976 64.966 63.100 -0.184 0.000 0.853 106 P CB -0.272 31.324 31.700 -0.174 0.000 0.788 107 R N -0.289 120.167 120.500 -0.072 0.000 2.148 107 R HA -0.005 4.345 4.340 0.017 0.000 0.223 107 R C 2.011 178.317 176.300 0.009 0.000 1.088 107 R CA 1.199 57.283 56.100 -0.027 0.000 0.985 107 R CB -1.333 28.942 30.300 -0.042 0.000 0.880 107 R HN 0.158 nan 8.270 nan 0.000 0.451 108 I N 1.184 121.733 120.570 -0.034 0.000 2.202 108 I HA -0.244 3.936 4.170 0.017 0.000 0.242 108 I C 2.123 178.247 176.117 0.012 0.000 1.091 108 I CA 0.962 62.242 61.300 -0.033 0.000 1.368 108 I CB -0.196 37.733 38.000 -0.119 0.000 1.058 108 I HN 0.123 nan 8.210 nan 0.000 0.410 109 I N 0.167 120.718 120.570 -0.031 0.000 2.208 109 I HA -0.338 3.842 4.170 0.017 0.000 0.245 109 I C 2.603 178.788 176.117 0.114 0.000 1.097 109 I CA 1.811 63.138 61.300 0.045 0.000 1.363 109 I CB -1.748 36.224 38.000 -0.046 0.000 1.051 109 I HN 0.406 nan 8.210 nan 0.000 0.413 110 H N 0.798 119.866 119.070 -0.003 0.000 2.353 110 H HA -0.172 4.393 4.556 0.015 0.000 0.300 110 H C 2.230 177.565 175.328 0.011 0.000 1.090 110 H CA 1.654 57.699 56.048 -0.006 0.000 1.327 110 H CB 0.005 29.744 29.762 -0.038 0.000 1.383 110 H HN 0.179 nan 8.280 nan 0.000 0.508 111 L N 0.459 121.768 121.223 0.143 0.000 2.056 111 L HA -0.186 4.164 4.340 0.017 0.000 0.207 111 L C 2.429 179.342 176.870 0.072 0.000 1.078 111 L CA 1.626 56.517 54.840 0.084 0.000 0.749 111 L CB -1.168 40.930 42.059 0.064 0.000 0.901 111 L HN 0.208 nan 8.230 nan 0.000 0.433 112 Y N 0.395 120.693 120.300 -0.002 0.000 2.151 112 Y HA -0.302 4.256 4.550 0.014 0.000 0.284 112 Y C 2.841 178.783 175.900 0.069 0.000 1.166 112 Y CA 2.122 60.256 58.100 0.057 0.000 1.163 112 Y CB -0.285 38.224 38.460 0.081 0.000 0.974 112 Y HN 0.170 nan 8.280 nan 0.000 0.511 113 R N -0.420 120.058 120.500 -0.037 0.000 2.096 113 R HA -0.186 4.164 4.340 0.017 0.000 0.235 113 R C 2.169 178.352 176.300 -0.195 0.000 1.127 113 R CA 1.684 57.689 56.100 -0.159 0.000 0.968 113 R CB -0.022 30.157 30.300 -0.201 0.000 0.861 113 R HN 0.392 nan 8.270 nan 0.000 0.440 114 Q N -0.565 119.116 119.800 -0.198 0.000 2.172 114 Q HA -0.038 4.312 4.340 0.017 0.000 0.200 114 Q C 1.907 177.798 176.000 -0.182 0.000 0.964 114 Q CA 1.438 57.139 55.803 -0.169 0.000 0.855 114 Q CB -0.184 28.481 28.738 -0.122 0.000 0.918 114 Q HN 0.352 nan 8.270 nan 0.000 0.444 115 A N 0.897 123.569 122.820 -0.245 0.000 2.066 115 A HA -0.094 4.236 4.320 0.017 0.000 0.218 115 A C 0.524 177.709 177.584 -0.666 0.000 1.157 115 A CA 0.729 52.510 52.037 -0.427 0.000 0.670 115 A CB -0.157 18.560 19.000 -0.471 0.000 0.804 115 A HN 0.294 nan 8.150 nan 0.000 0.453 116 H N -0.904 118.045 119.070 -0.201 0.000 2.448 116 H HA 0.193 4.761 4.556 0.019 0.000 0.237 116 H C -2.149 173.095 175.328 -0.139 0.000 1.391 116 H CA -1.498 54.455 56.048 -0.158 0.000 1.477 116 H CB 0.720 30.359 29.762 -0.204 0.000 1.520 116 H HN 0.308 nan 8.280 nan 0.000 0.502 117 P HA -0.112 nan 4.420 nan 0.000 0.220 117 P C 0.802 178.087 177.300 -0.024 0.000 1.148 117 P CA 0.893 63.966 63.100 -0.045 0.000 0.803 117 P CB 0.614 32.286 31.700 -0.047 0.000 0.782 118 N N -0.566 118.136 118.700 0.004 0.000 2.336 118 N HA 0.058 4.808 4.740 0.017 0.000 0.189 118 N C 0.472 175.975 175.510 -0.013 0.000 1.113 118 N CA -0.033 53.018 53.050 0.002 0.000 0.858 118 N CB -0.242 38.257 38.487 0.020 0.000 0.970 118 N HN 0.196 nan 8.380 nan 0.000 0.471 119 L N 1.187 122.395 121.223 -0.024 0.000 2.292 119 L HA 0.264 4.614 4.340 0.017 0.000 0.284 119 L C 0.475 177.294 176.870 -0.085 0.000 1.065 119 L CA -0.514 54.271 54.840 -0.091 0.000 0.806 119 L CB 0.810 42.777 42.059 -0.153 0.000 1.175 119 L HN -0.089 nan 8.230 nan 0.000 0.431 120 R N 5.712 126.160 120.500 -0.087 0.000 2.248 120 R HA 0.430 4.780 4.340 0.017 0.000 0.328 120 R C -1.138 175.135 176.300 -0.044 0.000 1.067 120 R CA -0.260 55.807 56.100 -0.056 0.000 0.924 120 R CB 0.184 30.459 30.300 -0.041 0.000 1.013 120 R HN 0.735 nan 8.270 nan 0.000 0.454 121 I N 4.295 124.853 120.570 -0.019 0.000 2.339 121 I HA 0.210 4.390 4.170 0.017 0.000 0.290 121 I C -0.207 175.912 176.117 0.003 0.000 0.994 121 I CA -0.400 60.916 61.300 0.026 0.000 1.191 121 I CB 1.805 39.847 38.000 0.072 0.000 1.343 121 I HN 0.525 nan 8.210 nan 0.000 0.458 122 E N 7.174 127.382 120.200 0.014 0.000 2.158 122 E HA 0.554 4.914 4.350 0.017 0.000 0.271 122 E C -1.193 175.321 176.600 -0.143 0.000 0.911 122 E CA -0.663 55.675 56.400 -0.102 0.000 0.767 122 E CB 2.239 31.921 29.700 -0.031 0.000 1.120 122 E HN 0.440 nan 8.360 nan 0.000 0.405 123 L N 3.718 124.784 121.223 -0.262 0.000 2.313 123 L HA 0.471 4.821 4.340 0.017 0.000 0.283 123 L C -1.127 175.637 176.870 -0.178 0.000 1.013 123 L CA -0.866 53.969 54.840 -0.008 0.000 0.816 123 L CB 0.582 42.711 42.059 0.118 0.000 1.236 123 L HN 0.513 nan 8.230 nan 0.000 0.419 124 Y N 1.141 121.583 120.300 0.238 0.000 2.338 124 Y HA 0.257 4.817 4.550 0.016 0.000 0.333 124 Y C 0.110 175.694 175.900 -0.526 0.000 0.968 124 Y CA -0.751 57.322 58.100 -0.045 0.000 1.123 124 Y CB 1.823 40.266 38.460 -0.028 0.000 1.165 124 Y HN 0.497 nan 8.280 nan 0.000 0.452 125 E N 6.062 125.933 120.200 -0.548 0.000 2.257 125 E HA 0.454 4.814 4.350 0.017 0.000 0.278 125 E C -0.965 175.433 176.600 -0.336 0.000 1.049 125 E CA -0.148 55.751 56.400 -0.835 0.000 0.876 125 E CB 0.401 29.817 29.700 -0.473 0.000 1.035 125 E HN 0.752 nan 8.360 nan 0.000 0.419 126 M N 1.776 121.201 119.600 -0.293 0.000 2.490 126 M HA 0.458 4.948 4.480 0.017 0.000 0.286 126 M C -0.192 176.075 176.300 -0.055 0.000 1.185 126 M CA -1.058 54.173 55.300 -0.114 0.000 0.912 126 M CB 1.169 33.725 32.600 -0.073 0.000 1.744 126 M HN 0.340 nan 8.290 nan 0.000 0.494 127 G N 0.563 109.356 108.800 -0.013 0.000 2.667 127 G HA2 0.389 4.359 3.960 0.017 0.000 0.250 127 G HA3 0.389 4.359 3.960 0.017 0.000 0.250 127 G C 0.863 175.778 174.900 0.025 0.000 1.212 127 G CA 0.063 45.178 45.100 0.025 0.000 0.874 127 G HN 1.004 nan 8.290 nan 0.000 0.561 128 T N -1.482 113.098 114.554 0.043 0.000 2.833 128 T HA -0.151 4.209 4.350 0.017 0.000 0.269 128 T C 2.022 176.728 174.700 0.009 0.000 1.054 128 T CA 1.618 63.738 62.100 0.033 0.000 1.135 128 T CB -0.172 68.722 68.868 0.043 0.000 0.869 128 T HN 0.536 nan 8.240 nan 0.000 0.466 129 K N 1.529 121.935 120.400 0.009 0.000 2.026 129 K HA 0.021 4.351 4.320 0.017 0.000 0.208 129 K C 2.664 179.258 176.600 -0.010 0.000 1.048 129 K CA 1.242 57.528 56.287 -0.002 0.000 0.929 129 K CB -0.644 31.858 32.500 0.002 0.000 0.713 129 K HN 0.400 nan 8.250 nan 0.000 0.439 130 A N 1.045 123.859 122.820 -0.009 0.000 1.933 130 A HA -0.212 4.118 4.320 0.017 0.000 0.218 130 A C 2.024 179.592 177.584 -0.027 0.000 1.175 130 A CA 1.502 53.526 52.037 -0.022 0.000 0.628 130 A CB -0.512 18.473 19.000 -0.026 0.000 0.814 130 A HN 0.485 nan 8.150 nan 0.000 0.444 131 Q N -0.947 118.844 119.800 -0.016 0.000 2.050 131 Q HA -0.144 4.206 4.340 0.017 0.000 0.202 131 Q C 2.230 178.218 176.000 -0.020 0.000 0.980 131 Q CA 2.013 57.809 55.803 -0.011 0.000 0.840 131 Q CB -0.440 28.303 28.738 0.008 0.000 0.898 131 Q HN 0.681 nan 8.270 nan 0.000 0.424 132 T N 1.159 115.700 114.554 -0.021 0.000 2.684 132 T HA -0.162 4.198 4.350 0.017 0.000 0.267 132 T C 1.561 176.244 174.700 -0.029 0.000 1.036 132 T CA 1.344 63.427 62.100 -0.028 0.000 1.148 132 T CB -0.153 68.698 68.868 -0.029 0.000 0.863 132 T HN 0.245 nan 8.240 nan 0.000 0.436 133 E N 1.167 121.350 120.200 -0.028 0.000 2.106 133 E HA 0.015 4.375 4.350 0.017 0.000 0.192 133 E C 2.538 179.116 176.600 -0.036 0.000 0.984 133 E CA 1.076 57.458 56.400 -0.030 0.000 0.806 133 E CB -0.571 29.112 29.700 -0.029 0.000 0.750 133 E HN 0.523 nan 8.360 nan 0.000 0.458 134 A N 1.154 123.948 122.820 -0.043 0.000 1.930 134 A HA -0.102 4.228 4.320 0.017 0.000 0.217 134 A C 2.393 179.953 177.584 -0.040 0.000 1.175 134 A CA 0.900 52.904 52.037 -0.055 0.000 0.627 134 A CB -0.660 18.295 19.000 -0.075 0.000 0.815 134 A HN 0.161 nan 8.150 nan 0.000 0.443 135 L N -0.585 120.621 121.223 -0.029 0.000 2.017 135 L HA -0.214 4.136 4.340 0.017 0.000 0.208 135 L C 2.577 179.435 176.870 -0.019 0.000 1.073 135 L CA 1.801 56.629 54.840 -0.020 0.000 0.745 135 L CB -0.376 41.670 42.059 -0.022 0.000 0.894 135 L HN 0.339 nan 8.230 nan 0.000 0.432 136 K N -0.136 120.250 120.400 -0.023 0.000 2.147 136 K HA -0.175 4.155 4.320 0.017 0.000 0.205 136 K C 1.668 178.256 176.600 -0.020 0.000 1.049 136 K CA 1.250 57.524 56.287 -0.021 0.000 0.936 136 K CB -0.051 32.435 32.500 -0.023 0.000 0.722 136 K HN 0.378 nan 8.250 nan 0.000 0.446 137 E N -0.566 119.620 120.200 -0.024 0.000 2.489 137 E HA 0.027 4.387 4.350 0.017 0.000 0.193 137 E C 0.688 177.274 176.600 -0.023 0.000 1.057 137 E CA 0.203 56.588 56.400 -0.025 0.000 0.866 137 E CB 0.500 30.180 29.700 -0.033 0.000 0.916 137 E HN 0.456 nan 8.360 nan 0.000 0.500 138 G N 1.820 110.609 108.800 -0.018 0.000 2.155 138 G HA2 -0.375 3.595 3.960 0.017 0.000 0.257 138 G HA3 -0.375 3.595 3.960 0.017 0.000 0.257 138 G C 0.935 175.824 174.900 -0.019 0.000 0.983 138 G CA 0.580 45.674 45.100 -0.011 0.000 0.676 138 G HN 0.265 nan 8.290 nan 0.000 0.528 139 R N -0.316 120.159 120.500 -0.042 0.000 2.153 139 R HA 0.299 4.649 4.340 0.017 0.000 0.218 139 R C 1.623 177.876 176.300 -0.079 0.000 1.072 139 R CA 1.395 57.448 56.100 -0.078 0.000 0.990 139 R CB -0.001 30.227 30.300 -0.119 0.000 0.889 139 R HN 0.779 nan 8.270 nan 0.000 0.452 140 I N -3.912 116.637 120.570 -0.034 0.000 3.145 140 I HA 0.356 4.536 4.170 0.017 0.000 0.313 140 I C -0.449 175.690 176.117 0.037 0.000 1.122 140 I CA -0.890 60.425 61.300 0.026 0.000 0.987 140 I CB 2.387 40.415 38.000 0.046 0.000 1.236 140 I HN -0.255 nan 8.210 nan 0.000 0.453 141 D N 1.846 122.285 120.400 0.065 0.000 2.454 141 D HA 0.370 5.019 4.640 0.017 0.000 0.219 141 D C 0.269 176.596 176.300 0.045 0.000 1.081 141 D CA 0.431 54.467 54.000 0.059 0.000 0.867 141 D CB 1.641 42.488 40.800 0.078 0.000 1.054 141 D HN 0.673 nan 8.370 nan 0.000 0.500 142 A N 0.401 123.240 122.820 0.032 0.000 2.547 142 A HA 0.644 4.974 4.320 0.017 0.000 0.297 142 A C -0.606 176.938 177.584 -0.066 0.000 1.056 142 A CA -0.457 51.547 52.037 -0.055 0.000 0.688 142 A CB 2.055 20.998 19.000 -0.095 0.000 1.282 142 A HN 0.016 nan 8.150 nan 0.000 0.400 143 G N 0.403 109.101 108.800 -0.171 0.000 2.666 143 G HA2 0.624 4.594 3.960 0.017 0.000 0.303 143 G HA3 0.624 4.594 3.960 0.017 0.000 0.303 143 G C -1.288 173.499 174.900 -0.188 0.000 1.412 143 G CA -0.403 44.654 45.100 -0.072 0.000 0.979 143 G HN 0.405 nan 8.290 nan 0.000 0.507 144 F N 1.587 121.626 119.950 0.148 0.000 2.415 144 F HA 0.739 5.275 4.527 0.015 0.000 0.348 144 F C 0.887 176.781 175.800 0.156 0.000 1.119 144 F CA -0.034 58.056 58.000 0.150 0.000 1.069 144 F CB 2.473 41.559 39.000 0.142 0.000 1.124 144 F HN 0.706 nan 8.300 nan 0.000 0.472 145 G N 2.452 111.440 108.800 0.313 0.000 2.645 145 G HA2 0.475 4.445 3.960 0.017 0.000 0.292 145 G HA3 0.475 4.445 3.960 0.017 0.000 0.292 145 G C -0.270 174.791 174.900 0.269 0.000 1.415 145 G CA -0.802 44.449 45.100 0.250 0.000 0.785 145 G HN 0.509 nan 8.290 nan 0.000 0.483 146 R N -1.372 119.264 120.500 0.228 0.000 2.394 146 R HA 0.327 4.677 4.340 0.017 0.000 0.220 146 R C 0.097 176.552 176.300 0.258 0.000 0.887 146 R CA 0.008 56.217 56.100 0.182 0.000 1.034 146 R CB 0.419 30.767 30.300 0.082 0.000 1.179 146 R HN 0.269 nan 8.270 nan 0.000 0.561 147 L N 1.377 122.732 121.223 0.221 0.000 2.334 147 L HA 0.375 4.725 4.340 0.017 0.000 0.273 147 L C -0.335 176.544 176.870 0.015 0.000 1.013 147 L CA -0.785 54.148 54.840 0.154 0.000 0.816 147 L CB 1.896 44.026 42.059 0.118 0.000 1.278 147 L HN -0.201 nan 8.230 nan 0.000 0.431 148 K N 3.039 123.391 120.400 -0.081 0.000 2.185 148 K HA 0.536 4.866 4.320 0.017 0.000 0.271 148 K C -0.935 175.604 176.600 -0.102 0.000 1.013 148 K CA -0.430 55.725 56.287 -0.221 0.000 0.943 148 K CB 1.143 33.498 32.500 -0.241 0.000 0.998 148 K HN 0.300 nan 8.250 nan 0.000 0.468 149 I N 1.421 121.924 120.570 -0.110 0.000 2.466 149 I HA 0.072 4.252 4.170 0.017 0.000 0.289 149 I C 0.001 176.074 176.117 -0.072 0.000 1.026 149 I CA -0.494 60.767 61.300 -0.065 0.000 1.078 149 I CB 1.640 39.612 38.000 -0.046 0.000 1.249 149 I HN 0.542 nan 8.210 nan 0.000 0.429 150 S N 5.748 121.416 115.700 -0.055 0.000 2.455 150 S HA 0.232 4.712 4.470 0.017 0.000 0.278 150 S C -0.540 174.033 174.600 -0.045 0.000 1.216 150 S CA 0.170 58.339 58.200 -0.051 0.000 1.055 150 S CB -0.139 63.038 63.200 -0.039 0.000 0.939 150 S HN 0.652 nan 8.310 nan 0.000 0.494 151 D N 4.752 125.122 120.400 -0.050 0.000 2.804 151 D HA 0.226 4.876 4.640 0.017 0.000 0.209 151 D C -2.151 174.122 176.300 -0.045 0.000 1.314 151 D CA -1.075 52.899 54.000 -0.043 0.000 0.894 151 D CB 2.023 42.797 40.800 -0.043 0.000 1.615 151 D HN 0.291 nan 8.370 nan 0.000 0.571 152 P HA 0.019 nan 4.420 nan 0.000 0.226 152 P C 0.848 178.124 177.300 -0.041 0.000 1.153 152 P CA 0.317 63.393 63.100 -0.039 0.000 0.777 152 P CB 0.322 32.002 31.700 -0.032 0.000 0.794 153 A N -0.633 122.164 122.820 -0.039 0.000 2.218 153 A HA 0.159 4.489 4.320 0.017 0.000 0.209 153 A C 1.022 178.579 177.584 -0.044 0.000 1.168 153 A CA 0.343 52.358 52.037 -0.037 0.000 0.804 153 A CB -0.247 18.734 19.000 -0.031 0.000 0.834 153 A HN 0.049 nan 8.150 nan 0.000 0.482 154 I N 0.030 120.569 120.570 -0.052 0.000 2.441 154 I HA 0.322 4.502 4.170 0.017 0.000 0.295 154 I C -0.090 175.983 176.117 -0.074 0.000 0.994 154 I CA -0.562 60.702 61.300 -0.060 0.000 1.144 154 I CB 1.529 39.492 38.000 -0.061 0.000 1.314 154 I HN 0.123 nan 8.210 nan 0.000 0.445 155 K N 6.477 126.827 120.400 -0.084 0.000 2.240 155 K HA 0.448 4.778 4.320 0.017 0.000 0.271 155 K C -0.495 176.049 176.600 -0.093 0.000 1.018 155 K CA -0.621 55.606 56.287 -0.100 0.000 0.874 155 K CB 1.473 33.892 32.500 -0.135 0.000 1.098 155 K HN 0.637 nan 8.250 nan 0.000 0.458 156 R N 2.747 123.195 120.500 -0.087 0.000 2.445 156 R HA 0.337 4.687 4.340 0.017 0.000 0.308 156 R C -1.296 175.007 176.300 0.005 0.000 0.961 156 R CA -0.391 55.669 56.100 -0.066 0.000 0.862 156 R CB 1.744 31.948 30.300 -0.160 0.000 1.144 156 R HN 0.599 nan 8.270 nan 0.000 0.447 157 T N 5.205 119.818 114.554 0.099 0.000 2.812 157 T HA 0.212 4.572 4.350 0.017 0.000 0.282 157 T C -0.771 174.111 174.700 0.303 0.000 0.990 157 T CA -0.619 61.580 62.100 0.165 0.000 0.960 157 T CB 1.231 70.191 68.868 0.153 0.000 0.948 157 T HN 0.457 nan 8.240 nan 0.000 0.438 158 L N 4.761 126.163 121.223 0.298 0.000 2.418 158 L HA 0.320 4.670 4.340 0.017 0.000 0.274 158 L C 0.536 177.458 176.870 0.087 0.000 1.135 158 L CA 0.296 55.238 54.840 0.169 0.000 0.870 158 L CB -0.120 42.018 42.059 0.132 0.000 1.154 158 L HN 0.734 nan 8.230 nan 0.000 0.462 159 L N 4.750 125.987 121.223 0.023 0.000 2.189 159 L HA 0.267 4.617 4.340 0.017 0.000 0.199 159 L C 0.732 177.686 176.870 0.140 0.000 1.074 159 L CA 0.292 55.176 54.840 0.074 0.000 0.783 159 L CB -0.218 41.889 42.059 0.080 0.000 0.955 159 L HN 0.761 nan 8.230 nan 0.000 0.460 160 R N -1.168 119.334 120.500 0.003 0.000 2.692 160 R HA 0.330 4.680 4.340 0.017 0.000 0.269 160 R C -1.529 174.667 176.300 -0.173 0.000 1.030 160 R CA -0.813 55.227 56.100 -0.101 0.000 0.882 160 R CB 0.867 30.994 30.300 -0.288 0.000 1.250 160 R HN -0.205 nan 8.270 nan 0.000 0.465 161 N N 1.440 120.047 118.700 -0.157 0.000 2.457 161 N HA 0.128 4.878 4.740 0.017 0.000 0.250 161 N C -1.170 174.255 175.510 -0.142 0.000 0.982 161 N CA -0.353 52.620 53.050 -0.128 0.000 0.941 161 N CB 1.785 40.233 38.487 -0.065 0.000 1.120 161 N HN 0.567 nan 8.380 nan 0.000 0.505 162 E N 1.910 122.029 120.200 -0.133 0.000 2.301 162 E HA 0.182 4.542 4.350 0.017 0.000 0.275 162 E C -0.240 176.334 176.600 -0.043 0.000 1.030 162 E CA -0.759 55.572 56.400 -0.114 0.000 0.852 162 E CB 0.901 30.532 29.700 -0.114 0.000 1.060 162 E HN 0.175 nan 8.360 nan 0.000 0.401 163 R N 3.037 123.516 120.500 -0.035 0.000 2.543 163 R HA 0.224 4.574 4.340 0.017 0.000 0.277 163 R C -0.132 176.180 176.300 0.019 0.000 1.074 163 R CA -0.137 55.957 56.100 -0.009 0.000 1.076 163 R CB 0.074 30.364 30.300 -0.017 0.000 0.993 163 R HN 0.575 nan 8.270 nan 0.000 0.459 164 L N 3.318 124.563 121.223 0.036 0.000 2.375 164 L HA 0.430 4.780 4.340 0.017 0.000 0.271 164 L C 0.585 177.479 176.870 0.039 0.000 1.107 164 L CA -0.146 54.736 54.840 0.070 0.000 0.806 164 L CB 0.746 42.839 42.059 0.057 0.000 1.146 164 L HN 0.332 nan 8.230 nan 0.000 0.447 165 M N 1.663 121.312 119.600 0.081 0.000 2.658 165 M HA 0.478 4.968 4.480 0.017 0.000 0.295 165 M C -1.182 175.191 176.300 0.121 0.000 1.248 165 M CA -0.944 54.409 55.300 0.089 0.000 0.843 165 M CB 2.580 35.250 32.600 0.117 0.000 1.749 165 M HN 0.114 nan 8.290 nan 0.000 0.464 166 V N 1.421 121.392 119.914 0.096 0.000 2.370 166 V HA 0.605 4.735 4.120 0.017 0.000 0.283 166 V C 0.008 176.130 176.094 0.046 0.000 1.023 166 V CA -0.866 61.475 62.300 0.068 0.000 0.857 166 V CB 1.011 32.841 31.823 0.012 0.000 0.985 166 V HN 0.899 nan 8.190 nan 0.000 0.443 167 A N 5.462 128.293 122.820 0.018 0.000 2.309 167 A HA 0.784 5.114 4.320 0.017 0.000 0.290 167 A C -0.147 177.337 177.584 -0.168 0.000 1.206 167 A CA -0.325 51.606 52.037 -0.176 0.000 0.850 167 A CB 0.731 19.628 19.000 -0.173 0.000 1.118 167 A HN 1.437 nan 8.150 nan 0.000 0.523 168 V N 0.690 120.474 119.914 -0.217 0.000 3.102 168 V HA 0.524 4.654 4.120 0.017 0.000 0.312 168 V C 0.046 176.076 176.094 -0.105 0.000 1.135 168 V CA -1.015 61.189 62.300 -0.161 0.000 1.022 168 V CB 1.477 33.180 31.823 -0.200 0.000 1.056 168 V HN 0.938 nan 8.190 nan 0.000 0.436 169 H N 1.631 120.654 119.070 -0.077 0.000 2.707 169 H HA 0.388 4.954 4.556 0.017 0.000 0.359 169 H C 1.284 176.587 175.328 -0.040 0.000 1.113 169 H CA 0.598 56.614 56.048 -0.054 0.000 1.422 169 H CB 2.155 31.919 29.762 0.003 0.000 1.443 169 H HN 1.055 nan 8.280 nan 0.000 0.591 170 A N 3.294 125.825 122.820 -0.481 0.000 2.024 170 A HA -0.195 4.135 4.320 0.017 0.000 0.220 170 A C 2.325 179.893 177.584 -0.027 0.000 1.164 170 A CA 1.821 53.702 52.037 -0.260 0.000 0.643 170 A CB -0.587 18.181 19.000 -0.388 0.000 0.806 170 A HN 0.750 nan 8.150 nan 0.000 0.451 171 S N -1.370 114.451 115.700 0.201 0.000 2.562 171 S HA -0.017 4.463 4.470 0.017 0.000 0.221 171 S C 0.829 175.515 174.600 0.143 0.000 0.975 171 S CA -0.190 58.127 58.200 0.195 0.000 0.918 171 S CB -0.564 62.779 63.200 0.239 0.000 0.772 171 S HN 0.620 nan 8.310 nan 0.000 0.531 172 H N 3.248 122.376 119.070 0.097 0.000 2.848 172 H HA 0.163 4.729 4.556 0.017 0.000 0.341 172 H C -1.784 173.559 175.328 0.025 0.000 1.060 172 H CA -1.095 54.982 56.048 0.049 0.000 1.444 172 H CB 1.216 31.006 29.762 0.046 0.000 1.446 172 H HN 0.050 nan 8.280 nan 0.000 0.583 173 P HA -0.173 nan 4.420 nan 0.000 0.217 173 P C 1.764 179.166 177.300 0.170 0.000 1.148 173 P CA 1.097 64.223 63.100 0.043 0.000 0.834 173 P CB 0.181 31.853 31.700 -0.047 0.000 0.783 174 L N -1.269 120.187 121.223 0.389 0.000 2.191 174 L HA -0.161 4.189 4.340 0.017 0.000 0.212 174 L C 2.141 179.070 176.870 0.098 0.000 1.103 174 L CA 1.211 56.168 54.840 0.196 0.000 0.769 174 L CB -0.865 41.248 42.059 0.091 0.000 0.908 174 L HN 0.003 nan 8.230 nan 0.000 0.438 175 N N -0.478 118.285 118.700 0.104 0.000 2.512 175 N HA -0.156 4.594 4.740 0.017 0.000 0.183 175 N C 1.769 177.297 175.510 0.030 0.000 1.073 175 N CA 0.612 53.687 53.050 0.041 0.000 0.911 175 N CB 0.129 38.631 38.487 0.024 0.000 0.964 175 N HN 0.209 nan 8.380 nan 0.000 0.447 176 Q N -0.612 119.213 119.800 0.042 0.000 2.364 176 Q HA 0.021 4.371 4.340 0.017 0.000 0.207 176 Q C 0.503 176.518 176.000 0.026 0.000 0.970 176 Q CA 0.688 56.508 55.803 0.028 0.000 0.888 176 Q CB 0.033 28.789 28.738 0.029 0.000 0.951 176 Q HN 0.497 nan 8.270 nan 0.000 0.469 177 M N -0.517 119.102 119.600 0.032 0.000 2.475 177 M HA 0.119 4.609 4.480 0.017 0.000 0.261 177 M C 1.428 177.739 176.300 0.019 0.000 1.177 177 M CA 0.069 55.386 55.300 0.029 0.000 0.979 177 M CB -0.027 32.597 32.600 0.040 0.000 1.482 177 M HN 0.031 nan 8.290 nan 0.000 0.484 178 K N 1.399 121.807 120.400 0.014 0.000 2.074 178 K HA -0.200 4.130 4.320 0.017 0.000 0.209 178 K C 0.927 177.531 176.600 0.007 0.000 1.048 178 K CA 1.811 58.103 56.287 0.008 0.000 0.926 178 K CB 0.311 32.812 32.500 0.002 0.000 0.713 178 K HN 0.260 nan 8.250 nan 0.000 0.444 179 D N -0.020 120.383 120.400 0.006 0.000 2.213 179 D HA -0.107 4.543 4.640 0.017 0.000 0.205 179 D C 1.797 178.099 176.300 0.004 0.000 0.961 179 D CA 0.644 54.646 54.000 0.004 0.000 0.853 179 D CB 0.043 40.845 40.800 0.003 0.000 0.967 179 D HN 0.119 nan 8.370 nan 0.000 0.496 180 K N 0.695 121.100 120.400 0.008 0.000 2.076 180 K HA 0.034 4.364 4.320 0.017 0.000 0.204 180 K C 0.868 177.469 176.600 0.002 0.000 1.051 180 K CA 1.084 57.377 56.287 0.011 0.000 0.949 180 K CB 0.154 32.667 32.500 0.022 0.000 0.726 180 K HN 0.218 nan 8.250 nan 0.000 0.443 181 G N 0.277 109.077 108.800 -0.000 0.000 2.663 181 G HA2 -0.163 3.807 3.960 0.017 0.000 0.686 181 G HA3 -0.163 3.807 3.960 0.017 0.000 0.686 181 G C -0.595 174.299 174.900 -0.009 0.000 1.288 181 G CA -0.341 44.746 45.100 -0.020 0.000 0.836 181 G HN 0.480 nan 8.290 nan 0.000 0.584 182 V N -2.767 117.126 119.914 -0.035 0.000 3.141 182 V HA 0.956 5.086 4.120 0.017 0.000 0.312 182 V C 0.021 176.067 176.094 -0.079 0.000 1.157 182 V CA -1.179 61.130 62.300 0.015 0.000 1.041 182 V CB 1.802 33.650 31.823 0.043 0.000 1.071 182 V HN 1.181 nan 8.190 nan 0.000 0.441 183 H N 0.215 119.279 119.070 -0.009 0.000 2.525 183 H HA 0.636 5.202 4.556 0.017 0.000 0.340 183 H C 0.856 176.166 175.328 -0.030 0.000 1.168 183 H CA -0.308 55.721 56.048 -0.031 0.000 1.247 183 H CB 1.662 31.416 29.762 -0.013 0.000 1.568 183 H HN 0.630 nan 8.280 nan 0.000 0.536 184 L N 0.571 121.806 121.223 0.019 0.000 2.079 184 L HA -0.229 4.121 4.340 0.017 0.000 0.210 184 L C 1.972 178.949 176.870 0.178 0.000 1.081 184 L CA 1.365 56.204 54.840 -0.001 0.000 0.752 184 L CB -0.326 41.582 42.059 -0.252 0.000 0.896 184 L HN 0.643 nan 8.230 nan 0.000 0.433 185 N N 0.155 118.945 118.700 0.150 0.000 2.205 185 N HA -0.215 4.535 4.740 0.017 0.000 0.186 185 N C 1.370 176.948 175.510 0.113 0.000 1.015 185 N CA 1.317 54.445 53.050 0.129 0.000 0.862 185 N CB -0.063 38.470 38.487 0.077 0.000 0.986 185 N HN 0.255 nan 8.380 nan 0.000 0.429 186 D N -0.444 120.028 120.400 0.121 0.000 2.350 186 D HA -0.044 4.606 4.640 0.017 0.000 0.216 186 D C 1.259 177.622 176.300 0.105 0.000 0.968 186 D CA 0.544 54.606 54.000 0.102 0.000 0.894 186 D CB 0.143 41.008 40.800 0.107 0.000 0.909 186 D HN 0.447 nan 8.370 nan 0.000 0.520 187 L N -0.134 121.170 121.223 0.136 0.000 2.585 187 L HA 0.136 4.486 4.340 0.017 0.000 0.226 187 L C 2.035 178.946 176.870 0.069 0.000 1.113 187 L CA -0.220 54.700 54.840 0.133 0.000 0.876 187 L CB 0.173 42.372 42.059 0.232 0.000 1.072 187 L HN -0.114 nan 8.230 nan 0.000 0.468 188 I N 0.936 121.539 120.570 0.055 0.000 2.248 188 I HA -0.297 3.883 4.170 0.017 0.000 0.248 188 I C 1.412 177.496 176.117 -0.055 0.000 1.107 188 I CA 1.840 63.121 61.300 -0.033 0.000 1.373 188 I CB -0.064 37.938 38.000 0.003 0.000 1.055 188 I HN 0.213 nan 8.210 nan 0.000 0.418 189 D N 0.400 120.795 120.400 -0.009 0.000 2.368 189 D HA 0.074 4.724 4.640 0.017 0.000 0.218 189 D C 0.360 176.665 176.300 0.008 0.000 1.112 189 D CA 0.122 54.118 54.000 -0.007 0.000 0.834 189 D CB 0.063 40.866 40.800 0.006 0.000 0.953 189 D HN 0.381 nan 8.370 nan 0.000 0.505 190 E N 0.853 121.062 120.200 0.016 0.000 2.318 190 E HA 0.197 4.556 4.350 0.017 0.000 0.265 190 E C 0.258 176.865 176.600 0.011 0.000 1.069 190 E CA -0.315 56.111 56.400 0.043 0.000 0.893 190 E CB 1.466 31.203 29.700 0.062 0.000 1.076 190 E HN -0.028 nan 8.360 nan 0.000 0.414 191 K N 1.948 122.366 120.400 0.030 0.000 2.336 191 K HA 0.249 4.579 4.320 0.017 0.000 0.290 191 K C -0.057 176.555 176.600 0.020 0.000 1.067 191 K CA 0.126 56.424 56.287 0.018 0.000 0.962 191 K CB 0.073 32.590 32.500 0.028 0.000 1.008 191 K HN 0.270 nan 8.250 nan 0.000 0.467 192 I N 4.712 125.284 120.570 0.005 0.000 2.359 192 I HA 0.197 4.377 4.170 0.017 0.000 0.294 192 I C -0.204 175.944 176.117 0.052 0.000 0.987 192 I CA -0.810 60.507 61.300 0.027 0.000 1.225 192 I CB 1.097 39.095 38.000 -0.005 0.000 1.366 192 I HN 0.316 nan 8.210 nan 0.000 0.466 193 L N 7.371 128.651 121.223 0.096 0.000 2.255 193 L HA 0.473 4.823 4.340 0.017 0.000 0.289 193 L C -0.356 176.637 176.870 0.206 0.000 1.046 193 L CA -0.349 54.570 54.840 0.133 0.000 0.816 193 L CB 0.583 42.721 42.059 0.132 0.000 1.197 193 L HN 0.406 nan 8.230 nan 0.000 0.427 194 L N 4.234 125.556 121.223 0.166 0.000 2.375 194 L HA 0.612 4.962 4.340 0.017 0.000 0.268 194 L C -0.636 176.391 176.870 0.261 0.000 1.058 194 L CA -0.816 54.112 54.840 0.146 0.000 0.803 194 L CB 1.283 43.369 42.059 0.046 0.000 1.212 194 L HN 0.490 nan 8.230 nan 0.000 0.451 195 Y N 0.484 120.889 120.300 0.175 0.000 2.641 195 Y HA 0.674 5.233 4.550 0.016 0.000 0.333 195 Y C -3.190 172.864 175.900 0.256 0.000 1.174 195 Y CA -2.291 55.920 58.100 0.185 0.000 1.057 195 Y CB 0.775 39.343 38.460 0.180 0.000 1.322 195 Y HN 0.254 nan 8.280 nan 0.000 0.457 196 P HA 0.254 nan 4.420 nan 0.000 0.306 196 P C -0.060 177.353 177.300 0.188 0.000 1.309 196 P CA -0.390 62.904 63.100 0.323 0.000 0.759 196 P CB 1.441 33.313 31.700 0.287 0.000 1.314 197 S N -2.832 112.959 115.700 0.150 0.000 2.574 197 S HA 0.174 4.654 4.470 0.017 0.000 0.242 197 S C 0.734 175.384 174.600 0.083 0.000 0.982 197 S CA -0.382 57.880 58.200 0.103 0.000 0.977 197 S CB -1.230 62.024 63.200 0.090 0.000 0.814 197 S HN 0.510 nan 8.310 nan 0.000 0.464 198 S N 1.304 117.059 115.700 0.091 0.000 2.661 198 S HA 0.546 5.026 4.470 0.017 0.000 0.265 198 S C -2.862 171.772 174.600 0.058 0.000 1.225 198 S CA -1.252 56.990 58.200 0.071 0.000 0.986 198 S CB -0.835 62.411 63.200 0.076 0.000 1.008 198 S HN 0.149 nan 8.310 nan 0.000 0.565 199 P HA 0.114 nan 4.420 nan 0.000 0.263 199 P C -0.452 176.872 177.300 0.040 0.000 1.175 199 P CA 0.191 63.311 63.100 0.034 0.000 0.761 199 P CB 0.266 31.980 31.700 0.024 0.000 0.794 200 K N 4.129 124.550 120.400 0.034 0.000 2.118 200 K HA 0.377 4.707 4.320 0.017 0.000 0.264 200 K C -2.129 174.489 176.600 0.030 0.000 1.000 200 K CA -1.806 54.503 56.287 0.036 0.000 0.929 200 K CB -0.097 32.420 32.500 0.029 0.000 1.021 200 K HN 0.360 nan 8.250 nan 0.000 0.463 201 P HA 0.165 nan 4.420 nan 0.000 0.278 201 P C -0.807 176.534 177.300 0.068 0.000 1.238 201 P CA -0.343 62.786 63.100 0.047 0.000 0.794 201 P CB 0.710 32.439 31.700 0.048 0.000 0.955 202 N N 0.439 119.188 118.700 0.081 0.000 3.343 202 N HA 0.175 4.925 4.740 0.017 0.000 0.330 202 N C 0.349 175.947 175.510 0.147 0.000 1.560 202 N CA -0.887 52.235 53.050 0.121 0.000 0.752 202 N CB -0.419 38.141 38.487 0.120 0.000 1.863 202 N HN 0.137 nan 8.380 nan 0.000 0.636 203 F N 0.847 120.805 119.950 0.012 0.000 2.202 203 F HA -0.137 4.400 4.527 0.017 0.000 0.301 203 F C 2.288 178.054 175.800 -0.058 0.000 1.082 203 F CA 2.184 60.165 58.000 -0.031 0.000 1.313 203 F CB -0.428 38.493 39.000 -0.131 0.000 1.024 203 F HN 0.593 nan 8.300 nan 0.000 0.495 204 S N -1.327 114.289 115.700 -0.139 0.000 2.382 204 S HA -0.195 4.285 4.470 0.017 0.000 0.228 204 S C 1.961 176.480 174.600 -0.134 0.000 1.027 204 S CA 1.596 59.686 58.200 -0.184 0.000 0.991 204 S CB -1.253 61.913 63.200 -0.056 0.000 0.823 204 S HN 0.433 nan 8.310 nan 0.000 0.469 205 T N 1.069 115.589 114.554 -0.057 0.000 2.684 205 T HA -0.145 4.215 4.350 0.017 0.000 0.267 205 T C 1.676 176.347 174.700 -0.048 0.000 1.036 205 T CA 1.891 63.976 62.100 -0.024 0.000 1.148 205 T CB -0.755 68.127 68.868 0.023 0.000 0.863 205 T HN 0.765 nan 8.240 nan 0.000 0.436 206 H N 0.832 119.803 119.070 -0.164 0.000 2.353 206 H HA -0.009 4.558 4.556 0.017 0.000 0.300 206 H C 2.059 177.233 175.328 -0.256 0.000 1.090 206 H CA 1.365 57.303 56.048 -0.183 0.000 1.327 206 H CB -0.559 29.100 29.762 -0.172 0.000 1.383 206 H HN 0.115 nan 8.280 nan 0.000 0.508 207 V N 0.303 119.946 119.914 -0.452 0.000 2.343 207 V HA -0.276 3.854 4.120 0.017 0.000 0.247 207 V C 2.399 178.435 176.094 -0.097 0.000 1.051 207 V CA 1.837 63.910 62.300 -0.377 0.000 1.036 207 V CB -0.444 31.160 31.823 -0.366 0.000 0.654 207 V HN 0.488 nan 8.190 nan 0.000 0.451 208 M N -0.131 119.452 119.600 -0.028 0.000 2.229 208 M HA -0.080 4.410 4.480 0.017 0.000 0.264 208 M C 2.015 178.339 176.300 0.040 0.000 1.063 208 M CA 1.271 56.622 55.300 0.085 0.000 1.114 208 M CB -1.585 31.026 32.600 0.018 0.000 1.387 208 M HN 0.387 nan 8.290 nan 0.000 0.420 209 N N 0.934 119.590 118.700 -0.073 0.000 2.084 209 N HA -0.100 4.649 4.740 0.017 0.000 0.190 209 N C 1.713 177.161 175.510 -0.104 0.000 1.030 209 N CA 1.174 54.169 53.050 -0.091 0.000 0.849 209 N CB -0.288 38.120 38.487 -0.132 0.000 1.012 209 N HN 0.238 nan 8.380 nan 0.000 0.423 210 I N 0.361 120.791 120.570 -0.233 0.000 2.179 210 I HA -0.219 3.961 4.170 0.017 0.000 0.242 210 I C 1.875 177.982 176.117 -0.017 0.000 1.088 210 I CA 0.977 62.165 61.300 -0.187 0.000 1.357 210 I CB -1.131 36.635 38.000 -0.389 0.000 1.051 210 I HN -0.027 nan 8.210 nan 0.000 0.409 211 F N 1.090 121.025 119.950 -0.024 0.000 2.069 211 F HA -0.242 4.295 4.527 0.017 0.000 0.298 211 F C 3.068 178.896 175.800 0.047 0.000 1.113 211 F CA 2.007 60.014 58.000 0.012 0.000 1.214 211 F CB -1.083 37.898 39.000 -0.031 0.000 0.978 211 F HN 0.014 nan 8.300 nan 0.000 0.474 212 S N -0.631 115.186 115.700 0.195 0.000 2.399 212 S HA -0.195 4.285 4.470 0.017 0.000 0.231 212 S C 1.932 176.563 174.600 0.052 0.000 1.022 212 S CA 1.437 59.696 58.200 0.099 0.000 0.983 212 S CB -0.494 62.736 63.200 0.049 0.000 0.803 212 S HN 0.326 nan 8.310 nan 0.000 0.480 213 D N -0.108 120.307 120.400 0.026 0.000 2.218 213 D HA -0.081 4.569 4.640 0.017 0.000 0.204 213 D C 0.499 176.669 176.300 -0.216 0.000 0.976 213 D CA 1.009 54.951 54.000 -0.097 0.000 0.853 213 D CB -0.076 40.636 40.800 -0.146 0.000 0.939 213 D HN 0.579 nan 8.370 nan 0.000 0.481 214 H N -1.453 117.622 119.070 0.008 0.000 2.487 214 H HA 0.345 4.911 4.556 0.016 0.000 0.290 214 H C 1.149 176.506 175.328 0.048 0.000 1.081 214 H CA 0.356 56.417 56.048 0.023 0.000 1.116 214 H CB 0.703 30.471 29.762 0.010 0.000 1.560 214 H HN 0.058 nan 8.280 nan 0.000 0.548 215 G N 0.825 109.690 108.800 0.107 0.000 2.160 215 G HA2 -0.275 3.695 3.960 0.017 0.000 0.251 215 G HA3 -0.275 3.695 3.960 0.017 0.000 0.251 215 G C -0.230 174.729 174.900 0.098 0.000 1.008 215 G CA 0.144 45.292 45.100 0.080 0.000 0.724 215 G HN 0.330 nan 8.290 nan 0.000 0.514 216 L N -0.743 120.568 121.223 0.147 0.000 2.362 216 L HA 0.756 5.106 4.340 0.017 0.000 0.271 216 L C 0.103 177.024 176.870 0.084 0.000 1.002 216 L CA -0.783 54.143 54.840 0.144 0.000 0.818 216 L CB 2.324 44.554 42.059 0.285 0.000 1.298 216 L HN 0.176 nan 8.230 nan 0.000 0.420 217 E N 3.307 123.498 120.200 -0.016 0.000 2.731 217 E HA 0.341 4.701 4.350 0.017 0.000 0.248 217 E C -2.513 173.992 176.600 -0.159 0.000 1.084 217 E CA -1.650 54.703 56.400 -0.078 0.000 0.776 217 E CB 1.490 31.168 29.700 -0.036 0.000 1.404 217 E HN 0.297 nan 8.360 nan 0.000 0.395 218 P HA 0.018 nan 4.420 nan 0.000 0.267 218 P C 0.600 177.784 177.300 -0.194 0.000 1.205 218 P CA 0.035 62.940 63.100 -0.325 0.000 0.765 218 P CB 1.169 32.512 31.700 -0.595 0.000 0.828 219 T N -0.432 114.045 114.554 -0.129 0.000 3.031 219 T HA 0.050 4.409 4.350 0.017 0.000 0.254 219 T C 0.690 175.349 174.700 -0.069 0.000 1.060 219 T CA 0.327 62.378 62.100 -0.082 0.000 1.135 219 T CB -0.204 68.631 68.868 -0.056 0.000 0.896 219 T HN 0.209 nan 8.240 nan 0.000 0.472 220 K N 2.770 123.127 120.400 -0.071 0.000 2.480 220 K HA 0.377 4.707 4.320 0.017 0.000 0.241 220 K C -0.297 176.273 176.600 -0.050 0.000 1.261 220 K CA -0.225 56.034 56.287 -0.047 0.000 1.193 220 K CB -0.645 31.835 32.500 -0.033 0.000 1.598 220 K HN 0.652 nan 8.250 nan 0.000 0.278 221 I N -1.763 118.778 120.570 -0.048 0.000 2.474 221 I HA 0.433 4.613 4.170 0.017 0.000 0.294 221 I C -0.659 175.455 176.117 -0.006 0.000 1.005 221 I CA -0.901 60.377 61.300 -0.036 0.000 1.113 221 I CB 1.611 39.576 38.000 -0.059 0.000 1.289 221 I HN 0.031 nan 8.210 nan 0.000 0.436 222 N N 4.166 122.876 118.700 0.017 0.000 2.480 222 N HA 0.210 4.960 4.740 0.017 0.000 0.289 222 N C -1.481 174.064 175.510 0.058 0.000 1.073 222 N CA -0.479 52.591 53.050 0.033 0.000 0.885 222 N CB 2.672 41.179 38.487 0.034 0.000 1.421 222 N HN 0.761 nan 8.380 nan 0.000 0.503 223 E N 2.047 122.281 120.200 0.058 0.000 2.223 223 E HA 0.289 4.649 4.350 0.017 0.000 0.282 223 E C -0.119 176.540 176.600 0.097 0.000 1.046 223 E CA -0.663 55.787 56.400 0.083 0.000 0.857 223 E CB 0.764 30.504 29.700 0.066 0.000 1.055 223 E HN 0.375 nan 8.360 nan 0.000 0.409 224 V N 1.960 121.956 119.914 0.137 0.000 3.093 224 V HA 0.431 4.561 4.120 0.017 0.000 0.320 224 V C 1.271 177.455 176.094 0.151 0.000 1.093 224 V CA -0.722 61.653 62.300 0.126 0.000 1.016 224 V CB 1.815 33.705 31.823 0.112 0.000 1.096 224 V HN 0.827 nan 8.190 nan 0.000 0.452 225 R N -0.320 120.248 120.500 0.115 0.000 2.075 225 R HA 0.079 4.429 4.340 0.017 0.000 0.232 225 R C 0.337 176.724 176.300 0.145 0.000 1.126 225 R CA 1.368 57.536 56.100 0.113 0.000 0.963 225 R CB 0.246 30.593 30.300 0.079 0.000 0.858 225 R HN 0.904 nan 8.270 nan 0.000 0.435 226 E N -1.477 118.796 120.200 0.122 0.000 2.433 226 E HA 0.016 4.376 4.350 0.017 0.000 0.278 226 E C 0.183 176.737 176.600 -0.076 0.000 0.976 226 E CA -0.297 56.162 56.400 0.098 0.000 0.793 226 E CB 1.556 31.300 29.700 0.073 0.000 1.311 226 E HN -0.108 nan 8.360 nan 0.000 0.460 227 V N 1.903 121.663 119.914 -0.256 0.000 2.324 227 V HA -0.297 3.833 4.120 0.017 0.000 0.250 227 V C 2.220 178.083 176.094 -0.385 0.000 1.060 227 V CA 2.876 64.725 62.300 -0.753 0.000 1.042 227 V CB -0.246 31.236 31.823 -0.568 0.000 0.650 227 V HN 0.637 nan 8.190 nan 0.000 0.450 228 Q N -0.469 119.236 119.800 -0.158 0.000 2.224 228 Q HA -0.166 4.184 4.340 0.017 0.000 0.203 228 Q C 2.131 178.094 176.000 -0.062 0.000 0.970 228 Q CA 2.070 57.822 55.803 -0.085 0.000 0.865 228 Q CB -0.631 28.102 28.738 -0.009 0.000 0.922 228 Q HN 0.630 nan 8.270 nan 0.000 0.445 229 L N 0.689 121.882 121.223 -0.050 0.000 2.027 229 L HA -0.090 4.260 4.340 0.017 0.000 0.206 229 L C 2.767 179.625 176.870 -0.020 0.000 1.074 229 L CA 1.242 56.074 54.840 -0.014 0.000 0.745 229 L CB -1.051 41.018 42.059 0.018 0.000 0.898 229 L HN 0.273 nan 8.230 nan 0.000 0.433 230 A N 0.653 123.439 122.820 -0.056 0.000 1.865 230 A HA -0.197 4.133 4.320 0.017 0.000 0.217 230 A C 2.279 179.843 177.584 -0.034 0.000 1.191 230 A CA 1.645 53.670 52.037 -0.020 0.000 0.623 230 A CB -0.814 18.168 19.000 -0.029 0.000 0.826 230 A HN 0.358 nan 8.150 nan 0.000 0.444 231 L N -0.879 120.290 121.223 -0.090 0.000 2.056 231 L HA -0.097 4.253 4.340 0.017 0.000 0.207 231 L C 2.871 179.716 176.870 -0.042 0.000 1.078 231 L CA 1.067 55.862 54.840 -0.075 0.000 0.749 231 L CB -0.938 41.064 42.059 -0.095 0.000 0.901 231 L HN 0.501 nan 8.230 nan 0.000 0.433 232 G N 0.232 109.016 108.800 -0.026 0.000 2.418 232 G HA2 -0.208 3.762 3.960 0.017 0.000 0.217 232 G HA3 -0.208 3.762 3.960 0.017 0.000 0.217 232 G C 1.640 176.551 174.900 0.019 0.000 1.158 232 G CA 0.584 45.686 45.100 0.003 0.000 0.771 232 G HN 0.225 nan 8.290 nan 0.000 0.545 233 L N 0.145 121.377 121.223 0.016 0.000 2.109 233 L HA -0.035 4.315 4.340 0.017 0.000 0.207 233 L C 2.975 179.864 176.870 0.032 0.000 1.086 233 L CA 0.194 55.050 54.840 0.026 0.000 0.760 233 L CB -0.408 41.669 42.059 0.029 0.000 0.910 233 L HN 0.075 nan 8.230 nan 0.000 0.437 234 V N 0.355 120.283 119.914 0.024 0.000 2.287 234 V HA -0.325 3.805 4.120 0.017 0.000 0.248 234 V C 2.758 178.898 176.094 0.077 0.000 1.053 234 V CA 1.963 64.281 62.300 0.029 0.000 1.027 234 V CB -0.923 30.891 31.823 -0.016 0.000 0.646 234 V HN 0.499 nan 8.190 nan 0.000 0.447 235 A N -0.326 122.532 122.820 0.063 0.000 2.019 235 A HA -0.011 4.319 4.320 0.017 0.000 0.219 235 A C 2.212 179.913 177.584 0.194 0.000 1.164 235 A CA 1.786 53.903 52.037 0.133 0.000 0.644 235 A CB -0.509 18.528 19.000 0.062 0.000 0.805 235 A HN 0.606 nan 8.150 nan 0.000 0.449 236 A N -2.017 120.863 122.820 0.100 0.000 2.218 236 A HA 0.428 4.758 4.320 0.017 0.000 0.209 236 A C 1.659 179.246 177.584 0.004 0.000 1.168 236 A CA 1.151 53.224 52.037 0.060 0.000 0.804 236 A CB -0.642 18.382 19.000 0.041 0.000 0.834 236 A HN 1.835 nan 8.150 nan 0.000 0.482 237 G N -0.611 108.185 108.800 -0.007 0.000 2.131 237 G HA2 -0.222 3.748 3.960 0.017 0.000 0.201 237 G HA3 -0.222 3.748 3.960 0.017 0.000 0.201 237 G C 0.455 175.344 174.900 -0.018 0.000 1.000 237 G CA 0.676 45.730 45.100 -0.076 0.000 0.680 237 G HN 0.482 nan 8.290 nan 0.000 0.514 238 E N -0.314 119.894 120.200 0.012 0.000 2.385 238 E HA 0.470 4.830 4.350 0.017 0.000 0.194 238 E C 1.621 178.241 176.600 0.032 0.000 1.013 238 E CA 1.990 58.402 56.400 0.020 0.000 0.866 238 E CB 0.097 29.812 29.700 0.024 0.000 0.832 238 E HN 1.466 nan 8.360 nan 0.000 0.500 239 G N -0.408 108.419 108.800 0.044 0.000 2.441 239 G HA2 0.166 4.136 3.960 0.017 0.000 0.222 239 G HA3 0.166 4.136 3.960 0.017 0.000 0.222 239 G C -1.172 173.746 174.900 0.030 0.000 1.254 239 G CA -0.381 44.750 45.100 0.052 0.000 0.959 239 G HN 0.295 nan 8.290 nan 0.000 0.474 240 I N -2.384 118.193 120.570 0.011 0.000 3.108 240 I HA 0.932 5.112 4.170 0.017 0.000 0.312 240 I C -0.456 175.688 176.117 0.045 0.000 1.095 240 I CA -1.024 60.264 61.300 -0.021 0.000 1.000 240 I CB 2.248 40.190 38.000 -0.097 0.000 1.229 240 I HN 0.810 nan 8.210 nan 0.000 0.454 241 S N 2.378 118.118 115.700 0.067 0.000 2.556 241 S HA 0.757 5.237 4.470 0.017 0.000 0.271 241 S C -1.380 173.337 174.600 0.196 0.000 1.135 241 S CA -0.527 57.771 58.200 0.164 0.000 0.858 241 S CB 1.620 64.943 63.200 0.205 0.000 1.114 241 S HN 0.543 nan 8.310 nan 0.000 0.468 242 L N 3.434 124.814 121.223 0.263 0.000 2.295 242 L HA 0.759 5.109 4.340 0.017 0.000 0.285 242 L C -0.285 176.857 176.870 0.454 0.000 1.035 242 L CA -0.400 54.597 54.840 0.261 0.000 0.806 242 L CB 1.628 43.781 42.059 0.155 0.000 1.214 242 L HN 0.531 nan 8.230 nan 0.000 0.426 243 V N 1.272 121.428 119.914 0.403 0.000 3.078 243 V HA 0.789 4.919 4.120 0.017 0.000 0.311 243 V C -2.811 173.429 176.094 0.243 0.000 1.138 243 V CA -2.608 59.931 62.300 0.399 0.000 1.007 243 V CB 2.083 34.081 31.823 0.291 0.000 1.045 243 V HN 0.468 nan 8.190 nan 0.000 0.432 244 P HA 0.337 nan 4.420 nan 0.000 0.272 244 P C 0.723 177.993 177.300 -0.050 0.000 1.223 244 P CA 0.447 63.551 63.100 0.007 0.000 0.784 244 P CB 1.084 32.718 31.700 -0.109 0.000 0.923 245 A N 2.428 125.215 122.820 -0.056 0.000 1.940 245 A HA -0.206 4.124 4.320 0.017 0.000 0.219 245 A C 2.052 179.537 177.584 -0.166 0.000 1.176 245 A CA 2.408 54.378 52.037 -0.112 0.000 0.631 245 A CB -1.859 17.098 19.000 -0.072 0.000 0.814 245 A HN 0.624 nan 8.150 nan 0.000 0.446 246 S N -1.198 114.437 115.700 -0.108 0.000 2.469 246 S HA -0.108 4.372 4.470 0.017 0.000 0.238 246 S C 1.514 176.040 174.600 -0.124 0.000 0.998 246 S CA 1.589 59.743 58.200 -0.077 0.000 0.957 246 S CB -1.026 62.171 63.200 -0.006 0.000 0.764 246 S HN 0.473 nan 8.310 nan 0.000 0.514 247 T N 2.418 116.835 114.554 -0.227 0.000 3.051 247 T HA -0.011 4.349 4.350 0.017 0.000 0.269 247 T C 1.479 175.876 174.700 -0.505 0.000 1.127 247 T CA 0.867 62.707 62.100 -0.433 0.000 1.107 247 T CB -0.353 68.310 68.868 -0.343 0.000 0.898 247 T HN 0.588 nan 8.240 nan 0.000 0.517 248 Q N 0.576 120.025 119.800 -0.584 0.000 2.561 248 Q HA 0.008 4.358 4.340 0.017 0.000 0.217 248 Q C 2.252 178.082 176.000 -0.284 0.000 0.980 248 Q CA 0.410 55.805 55.803 -0.680 0.000 0.927 248 Q CB -0.120 28.234 28.738 -0.640 0.000 0.980 248 Q HN 0.379 nan 8.270 nan 0.000 0.525 249 S N 0.553 116.131 115.700 -0.203 0.000 2.419 249 S HA -0.066 4.414 4.470 0.017 0.000 0.235 249 S C 0.811 175.374 174.600 -0.062 0.000 1.019 249 S CA 0.678 58.836 58.200 -0.069 0.000 0.982 249 S CB 0.025 63.267 63.200 0.070 0.000 0.789 249 S HN 0.315 nan 8.310 nan 0.000 0.490 250 I N 2.440 122.921 120.570 -0.148 0.000 2.297 250 I HA 0.223 4.403 4.170 0.017 0.000 0.291 250 I C -0.334 175.815 176.117 0.054 0.000 1.033 250 I CA -0.367 60.893 61.300 -0.067 0.000 1.253 250 I CB 0.761 38.666 38.000 -0.158 0.000 1.396 250 I HN 0.026 nan 8.210 nan 0.000 0.476 251 Q N 7.571 127.407 119.800 0.060 0.000 2.331 251 Q HA 0.654 5.004 4.340 0.017 0.000 0.267 251 Q C -0.959 175.077 176.000 0.060 0.000 1.006 251 Q CA -0.557 55.302 55.803 0.092 0.000 0.818 251 Q CB 3.135 31.916 28.738 0.071 0.000 1.276 251 Q HN 0.601 nan 8.270 nan 0.000 0.450 252 L N 1.580 122.827 121.223 0.039 0.000 2.370 252 L HA 0.511 4.861 4.340 0.017 0.000 0.266 252 L C -0.080 176.818 176.870 0.047 0.000 1.002 252 L CA -1.193 53.675 54.840 0.047 0.000 0.818 252 L CB 1.466 43.538 42.059 0.021 0.000 1.325 252 L HN 0.462 nan 8.230 nan 0.000 0.418 253 F N 3.111 123.040 119.950 -0.036 0.000 2.608 253 F HA -0.013 4.523 4.527 0.016 0.000 0.380 253 F C 1.196 176.941 175.800 -0.092 0.000 1.083 253 F CA 0.579 58.550 58.000 -0.048 0.000 1.266 253 F CB 0.069 39.054 39.000 -0.024 0.000 1.076 253 F HN 0.657 nan 8.300 nan 0.000 0.574 254 N N 2.620 120.800 118.700 -0.866 0.000 2.753 254 N HA -0.269 4.481 4.740 0.017 0.000 0.251 254 N C -0.820 174.346 175.510 -0.572 0.000 1.097 254 N CA 1.128 53.689 53.050 -0.815 0.000 0.786 254 N CB -1.469 36.481 38.487 -0.896 0.000 1.137 254 N HN 0.541 nan 8.380 nan 0.000 0.566 255 L N 0.081 121.087 121.223 -0.361 0.000 2.282 255 L HA 0.633 4.983 4.340 0.017 0.000 0.288 255 L C 0.078 176.734 176.870 -0.357 0.000 1.033 255 L CA -0.210 54.431 54.840 -0.332 0.000 0.807 255 L CB 1.768 43.664 42.059 -0.271 0.000 1.209 255 L HN 0.050 nan 8.230 nan 0.000 0.423 256 S N 3.701 119.167 115.700 -0.390 0.000 2.526 256 S HA 0.643 5.123 4.470 0.017 0.000 0.293 256 S C -1.417 172.965 174.600 -0.362 0.000 1.092 256 S CA -0.397 57.631 58.200 -0.287 0.000 0.980 256 S CB 0.667 63.761 63.200 -0.178 0.000 1.048 256 S HN 0.439 nan 8.310 nan 0.000 0.483 257 Y N 2.335 122.600 120.300 -0.059 0.000 2.331 257 Y HA 0.553 5.113 4.550 0.018 0.000 0.338 257 Y C -0.023 175.854 175.900 -0.038 0.000 0.992 257 Y CA -0.728 57.345 58.100 -0.045 0.000 1.121 257 Y CB 1.550 39.984 38.460 -0.044 0.000 1.184 257 Y HN 0.337 nan 8.280 nan 0.000 0.469 258 V N 6.187 126.160 119.914 0.099 0.000 2.417 258 V HA 0.399 4.529 4.120 0.017 0.000 0.291 258 V C -2.203 173.913 176.094 0.038 0.000 1.024 258 V CA -2.435 59.891 62.300 0.044 0.000 0.861 258 V CB 1.625 33.452 31.823 0.007 0.000 0.985 258 V HN 0.568 nan 8.190 nan 0.000 0.436 259 P HA 0.214 nan 4.420 nan 0.000 0.272 259 P C -0.844 176.431 177.300 -0.042 0.000 1.223 259 P CA -0.135 62.959 63.100 -0.009 0.000 0.784 259 P CB 1.058 32.748 31.700 -0.017 0.000 0.923 260 L N 2.803 123.985 121.223 -0.067 0.000 2.309 260 L HA 0.285 4.635 4.340 0.017 0.000 0.282 260 L C 1.779 178.541 176.870 -0.180 0.000 1.036 260 L CA -0.597 54.166 54.840 -0.128 0.000 0.806 260 L CB 1.045 43.025 42.059 -0.133 0.000 1.220 260 L HN 0.299 nan 8.230 nan 0.000 0.429 261 L N 0.930 121.962 121.223 -0.319 0.000 2.375 261 L HA 0.038 4.388 4.340 0.017 0.000 0.215 261 L C 0.022 176.691 176.870 -0.336 0.000 1.108 261 L CA 0.176 54.784 54.840 -0.388 0.000 0.830 261 L CB -0.114 41.566 42.059 -0.632 0.000 0.959 261 L HN 0.664 nan 8.230 nan 0.000 0.457 262 D N 1.046 121.252 120.400 -0.324 0.000 2.434 262 D HA -0.005 4.645 4.640 0.017 0.000 0.252 262 D C -1.500 174.759 176.300 -0.068 0.000 1.185 262 D CA -0.814 53.098 54.000 -0.148 0.000 0.886 262 D CB 0.617 41.275 40.800 -0.237 0.000 1.148 262 D HN -0.063 nan 8.370 nan 0.000 0.483 263 P HA -0.154 nan 4.420 nan 0.000 0.216 263 P C 0.235 177.559 177.300 0.040 0.000 1.150 263 P CA 1.050 64.163 63.100 0.022 0.000 0.843 263 P CB 0.245 31.971 31.700 0.044 0.000 0.787 264 D N -1.300 119.160 120.400 0.101 0.000 2.358 264 D HA 0.157 4.807 4.640 0.017 0.000 0.224 264 D C 0.455 176.816 176.300 0.103 0.000 1.123 264 D CA 0.043 54.120 54.000 0.128 0.000 0.833 264 D CB -0.249 40.652 40.800 0.168 0.000 0.946 264 D HN 0.059 nan 8.370 nan 0.000 0.505 265 A N 1.582 124.390 122.820 -0.020 0.000 3.026 265 A HA 0.405 4.735 4.320 0.017 0.000 0.272 265 A C 0.528 178.102 177.584 -0.016 0.000 1.782 265 A CA -0.235 51.742 52.037 -0.100 0.000 1.451 265 A CB -1.309 17.574 19.000 -0.196 0.000 1.081 265 A HN 0.353 nan 8.150 nan 0.000 0.611 266 I N -2.562 118.042 120.570 0.056 0.000 3.042 266 I HA 0.796 4.976 4.170 0.017 0.000 0.310 266 I C -0.299 175.950 176.117 0.220 0.000 1.117 266 I CA -0.791 60.563 61.300 0.090 0.000 1.003 266 I CB 2.584 40.616 38.000 0.054 0.000 1.228 266 I HN 0.025 nan 8.210 nan 0.000 0.443 267 T N 3.981 118.616 114.554 0.134 0.000 2.963 267 T HA 0.504 4.864 4.350 0.017 0.000 0.328 267 T C -2.721 171.921 174.700 -0.097 0.000 1.048 267 T CA -1.669 60.453 62.100 0.037 0.000 1.033 267 T CB 0.950 69.890 68.868 0.119 0.000 1.010 267 T HN 0.571 nan 8.240 nan 0.000 0.469 268 P HA 0.332 nan 4.420 nan 0.000 0.269 268 P C -0.615 176.443 177.300 -0.402 0.000 1.215 268 P CA -0.279 62.632 63.100 -0.315 0.000 0.780 268 P CB 0.951 32.401 31.700 -0.417 0.000 0.898 269 I N 2.309 122.622 120.570 -0.427 0.000 2.406 269 I HA 0.331 4.511 4.170 0.017 0.000 0.290 269 I C -0.344 175.583 176.117 -0.316 0.000 0.999 269 I CA -0.800 60.354 61.300 -0.244 0.000 1.124 269 I CB 1.094 39.058 38.000 -0.060 0.000 1.289 269 I HN 0.264 nan 8.210 nan 0.000 0.441 270 Y N 5.721 126.085 120.300 0.107 0.000 2.485 270 Y HA 0.583 5.143 4.550 0.017 0.000 0.345 270 Y C -0.188 175.753 175.900 0.069 0.000 0.998 270 Y CA -0.878 57.271 58.100 0.081 0.000 1.059 270 Y CB 2.037 40.522 38.460 0.041 0.000 1.234 270 Y HN 0.387 nan 8.280 nan 0.000 0.461 271 I N 2.214 122.881 120.570 0.162 0.000 2.377 271 I HA 0.789 4.969 4.170 0.017 0.000 0.293 271 I C -0.896 175.184 176.117 -0.061 0.000 0.987 271 I CA -0.587 60.635 61.300 -0.129 0.000 1.185 271 I CB 0.775 38.646 38.000 -0.215 0.000 1.341 271 I HN 0.764 nan 8.210 nan 0.000 0.455 272 A N 7.683 130.422 122.820 -0.135 0.000 2.331 272 A HA 0.755 5.085 4.320 0.017 0.000 0.320 272 A C -0.877 176.650 177.584 -0.094 0.000 1.138 272 A CA -0.439 51.545 52.037 -0.088 0.000 0.790 272 A CB 1.397 20.356 19.000 -0.068 0.000 1.206 272 A HN 0.721 nan 8.150 nan 0.000 0.470 273 V N 0.138 120.010 119.914 -0.069 0.000 3.141 273 V HA 0.689 4.819 4.120 0.017 0.000 0.312 273 V C -0.098 175.970 176.094 -0.043 0.000 1.157 273 V CA -1.467 60.809 62.300 -0.042 0.000 1.041 273 V CB 1.338 33.155 31.823 -0.010 0.000 1.071 273 V HN 0.944 nan 8.190 nan 0.000 0.441 274 R N 1.552 122.039 120.500 -0.022 0.000 2.698 274 R HA 0.105 4.455 4.340 0.017 0.000 0.266 274 R C 1.553 177.825 176.300 -0.046 0.000 1.026 274 R CA 0.675 56.759 56.100 -0.026 0.000 1.102 274 R CB -0.050 30.247 30.300 -0.006 0.000 0.978 274 R HN 0.917 nan 8.270 nan 0.000 0.436 275 N N 1.738 120.406 118.700 -0.053 0.000 2.061 275 N HA -0.181 4.569 4.740 0.017 0.000 0.193 275 N C 0.475 175.937 175.510 -0.079 0.000 1.030 275 N CA 1.326 54.333 53.050 -0.072 0.000 0.856 275 N CB 0.189 38.641 38.487 -0.059 0.000 1.023 275 N HN 0.411 nan 8.380 nan 0.000 0.424 276 M N 1.258 120.828 119.600 -0.049 0.000 2.549 276 M HA 0.171 4.661 4.480 0.017 0.000 0.273 276 M C -0.325 175.970 176.300 -0.008 0.000 1.213 276 M CA -0.118 55.158 55.300 -0.039 0.000 0.976 276 M CB -0.439 32.147 32.600 -0.022 0.000 1.457 276 M HN -0.015 nan 8.290 nan 0.000 0.485 277 E N 3.254 123.451 120.200 -0.004 0.000 2.417 277 E HA -0.052 4.308 4.350 0.017 0.000 0.261 277 E C 0.547 177.252 176.600 0.175 0.000 1.000 277 E CA 0.669 57.117 56.400 0.079 0.000 0.919 277 E CB 0.425 30.181 29.700 0.094 0.000 0.955 277 E HN 0.554 nan 8.360 nan 0.000 0.455 278 E N 2.047 122.392 120.200 0.242 0.000 2.846 278 E HA 0.119 4.479 4.350 0.017 0.000 0.211 278 E C -0.332 176.416 176.600 0.247 0.000 0.975 278 E CA -0.382 56.232 56.400 0.357 0.000 1.211 278 E CB 0.317 30.134 29.700 0.196 0.000 1.052 278 E HN 0.248 nan 8.360 nan 0.000 0.487 279 S N 0.838 116.669 115.700 0.218 0.000 2.533 279 S HA -0.011 4.469 4.470 0.017 0.000 0.282 279 S C 1.203 175.835 174.600 0.053 0.000 1.304 279 S CA 0.424 58.711 58.200 0.146 0.000 1.063 279 S CB 1.236 64.559 63.200 0.206 0.000 0.881 279 S HN 0.313 nan 8.310 nan 0.000 0.493 280 T N 4.369 118.888 114.554 -0.059 0.000 2.849 280 T HA -0.124 4.235 4.350 0.017 0.000 0.270 280 T C 1.060 175.691 174.700 -0.114 0.000 1.066 280 T CA 1.690 63.696 62.100 -0.157 0.000 1.130 280 T CB -0.485 68.232 68.868 -0.251 0.000 0.864 280 T HN 0.775 nan 8.240 nan 0.000 0.481 281 Y N 0.571 120.890 120.300 0.031 0.000 2.293 281 Y HA 0.072 4.633 4.550 0.018 0.000 0.291 281 Y C 2.246 178.217 175.900 0.119 0.000 1.137 281 Y CA 0.426 58.549 58.100 0.037 0.000 1.202 281 Y CB -0.169 38.285 38.460 -0.009 0.000 0.990 281 Y HN 0.268 nan 8.280 nan 0.000 0.537 282 I N -1.433 119.264 120.570 0.212 0.000 2.333 282 I HA -0.267 3.913 4.170 0.017 0.000 0.246 282 I C 2.201 178.329 176.117 0.017 0.000 1.106 282 I CA 1.129 62.522 61.300 0.155 0.000 1.411 282 I CB -1.472 36.675 38.000 0.245 0.000 1.082 282 I HN 0.247 nan 8.210 nan 0.000 0.420 283 Y N 1.608 121.652 120.300 -0.428 0.000 2.165 283 Y HA -0.302 4.255 4.550 0.012 0.000 0.286 283 Y C 3.010 178.697 175.900 -0.356 0.000 1.155 283 Y CA 2.192 59.707 58.100 -0.976 0.000 1.164 283 Y CB -0.157 37.547 38.460 -1.259 0.000 0.978 283 Y HN 0.105 nan 8.280 nan 0.000 0.513 284 S N -0.125 115.494 115.700 -0.134 0.000 2.368 284 S HA -0.199 4.281 4.470 0.017 0.000 0.225 284 S C 2.013 176.673 174.600 0.101 0.000 1.030 284 S CA 1.386 59.610 58.200 0.040 0.000 0.999 284 S CB -0.766 62.687 63.200 0.422 0.000 0.844 284 S HN 0.519 nan 8.310 nan 0.000 0.459 285 L N 0.526 121.772 121.223 0.040 0.000 2.046 285 L HA 0.002 4.352 4.340 0.017 0.000 0.208 285 L C 2.058 178.877 176.870 -0.084 0.000 1.077 285 L CA 2.059 56.739 54.840 -0.266 0.000 0.747 285 L CB -1.095 40.682 42.059 -0.470 0.000 0.896 285 L HN 0.505 nan 8.230 nan 0.000 0.432 286 Y N 0.124 120.325 120.300 -0.165 0.000 2.224 286 Y HA -0.191 4.367 4.550 0.015 0.000 0.289 286 Y C 2.451 178.239 175.900 -0.187 0.000 1.146 286 Y CA 1.818 59.856 58.100 -0.104 0.000 1.182 286 Y CB 0.081 38.562 38.460 0.035 0.000 0.983 286 Y HN 0.263 nan 8.280 nan 0.000 0.524 287 E N -0.748 119.316 120.200 -0.227 0.000 2.150 287 E HA -0.128 4.232 4.350 0.017 0.000 0.193 287 E C 2.142 178.650 176.600 -0.153 0.000 0.985 287 E CA 1.497 57.747 56.400 -0.249 0.000 0.814 287 E CB -0.451 29.012 29.700 -0.394 0.000 0.752 287 E HN 0.475 nan 8.360 nan 0.000 0.466 288 T N 1.569 116.064 114.554 -0.099 0.000 2.746 288 T HA -0.082 4.278 4.350 0.017 0.000 0.267 288 T C 2.133 176.778 174.700 -0.091 0.000 1.039 288 T CA 0.886 62.963 62.100 -0.038 0.000 1.142 288 T CB -0.188 68.716 68.868 0.059 0.000 0.866 288 T HN 0.117 nan 8.240 nan 0.000 0.444 289 I N 0.945 121.398 120.570 -0.195 0.000 2.163 289 I HA -0.219 3.961 4.170 0.017 0.000 0.243 289 I C 2.807 178.702 176.117 -0.370 0.000 1.085 289 I CA 1.450 62.550 61.300 -0.334 0.000 1.347 289 I CB -0.411 37.272 38.000 -0.529 0.000 1.044 289 I HN 0.138 nan 8.210 nan 0.000 0.408 290 R N 0.982 121.271 120.500 -0.352 0.000 2.091 290 R HA -0.236 4.114 4.340 0.017 0.000 0.238 290 R C 2.284 178.578 176.300 -0.010 0.000 1.136 290 R CA 1.801 57.786 56.100 -0.190 0.000 0.959 290 R CB -0.222 29.993 30.300 -0.142 0.000 0.856 290 R HN 0.442 nan 8.270 nan 0.000 0.437 291 Q N -0.064 119.728 119.800 -0.012 0.000 2.084 291 Q HA -0.151 4.199 4.340 0.017 0.000 0.202 291 Q C 2.182 178.247 176.000 0.109 0.000 0.978 291 Q CA 1.363 57.193 55.803 0.045 0.000 0.844 291 Q CB -0.004 28.742 28.738 0.012 0.000 0.898 291 Q HN 0.388 nan 8.270 nan 0.000 0.426 292 I N -0.296 120.342 120.570 0.114 0.000 2.252 292 I HA -0.252 3.928 4.170 0.017 0.000 0.245 292 I C 2.079 178.395 176.117 0.332 0.000 1.102 292 I CA 1.489 62.902 61.300 0.189 0.000 1.385 292 I CB -1.093 37.008 38.000 0.168 0.000 1.064 292 I HN 0.221 nan 8.210 nan 0.000 0.414 293 Y N 1.358 121.723 120.300 0.109 0.000 2.181 293 Y HA -0.170 4.388 4.550 0.014 0.000 0.288 293 Y C 2.728 178.708 175.900 0.133 0.000 1.146 293 Y CA 1.044 59.255 58.100 0.187 0.000 1.164 293 Y CB -1.174 37.369 38.460 0.138 0.000 0.982 293 Y HN 0.142 nan 8.280 nan 0.000 0.515 294 A N -1.170 121.805 122.820 0.258 0.000 1.902 294 A HA -0.262 4.068 4.320 0.017 0.000 0.217 294 A C 2.136 179.780 177.584 0.100 0.000 1.181 294 A CA 1.614 53.740 52.037 0.149 0.000 0.623 294 A CB -1.354 17.721 19.000 0.126 0.000 0.818 294 A HN 0.553 nan 8.150 nan 0.000 0.443 295 Y N 0.338 120.649 120.300 0.018 0.000 2.293 295 Y HA -0.107 4.448 4.550 0.007 0.000 0.291 295 Y C 2.133 177.980 175.900 -0.088 0.000 1.137 295 Y CA 1.713 59.798 58.100 -0.025 0.000 1.202 295 Y CB 0.212 38.666 38.460 -0.010 0.000 0.990 295 Y HN 0.287 nan 8.280 nan 0.000 0.537 296 E N -0.531 119.660 120.200 -0.016 0.000 2.358 296 E HA 0.053 4.413 4.350 0.017 0.000 0.195 296 E C 1.795 178.087 176.600 -0.512 0.000 1.010 296 E CA 0.889 57.113 56.400 -0.293 0.000 0.856 296 E CB -0.229 29.246 29.700 -0.376 0.000 0.795 296 E HN 0.573 nan 8.360 nan 0.000 0.504 297 G N 0.910 109.520 108.800 -0.318 0.000 2.157 297 G HA2 -0.259 3.711 3.960 0.017 0.000 0.248 297 G HA3 -0.259 3.711 3.960 0.017 0.000 0.248 297 G C 0.060 174.835 174.900 -0.209 0.000 0.979 297 G CA 0.024 44.966 45.100 -0.263 0.000 0.650 297 G HN 0.118 nan 8.290 nan 0.000 0.529 298 F N 1.759 121.661 119.950 -0.080 0.000 2.406 298 F HA 0.489 5.026 4.527 0.016 0.000 0.327 298 F C 1.558 177.360 175.800 0.004 0.000 1.153 298 F CA -0.030 57.906 58.000 -0.106 0.000 1.218 298 F CB 0.414 39.214 39.000 -0.332 0.000 1.215 298 F HN -0.055 nan 8.300 nan 0.000 0.570 299 T N 2.419 117.123 114.554 0.251 0.000 2.867 299 T HA 0.027 4.387 4.350 0.017 0.000 0.297 299 T C 0.065 174.921 174.700 0.259 0.000 0.989 299 T CA -0.300 61.913 62.100 0.189 0.000 1.159 299 T CB -0.234 68.713 68.868 0.133 0.000 0.928 299 T HN 0.400 nan 8.240 nan 0.000 0.538 300 E N 4.540 124.865 120.200 0.208 0.000 2.414 300 E HA 0.066 4.426 4.350 0.017 0.000 0.263 300 E C -1.777 174.910 176.600 0.144 0.000 1.000 300 E CA -1.311 55.201 56.400 0.187 0.000 0.914 300 E CB 0.312 30.087 29.700 0.126 0.000 0.948 300 E HN 0.429 nan 8.360 nan 0.000 0.444 301 P HA 0.077 nan 4.420 nan 0.000 0.269 301 P C -2.488 174.918 177.300 0.176 0.000 1.215 301 P CA -1.177 61.959 63.100 0.060 0.000 0.780 301 P CB -0.266 31.326 31.700 -0.180 0.000 0.898 302 P HA -0.036 nan 4.420 nan 0.000 0.266 302 P C 0.243 177.711 177.300 0.280 0.000 1.193 302 P CA 0.195 63.414 63.100 0.200 0.000 0.770 302 P CB 0.341 32.125 31.700 0.140 0.000 0.836 303 N N 1.004 119.830 118.700 0.210 0.000 2.407 303 N HA -0.072 4.678 4.740 0.017 0.000 0.250 303 N C 0.206 175.834 175.510 0.198 0.000 1.236 303 N CA -0.004 53.194 53.050 0.246 0.000 0.879 303 N CB 0.293 38.888 38.487 0.180 0.000 1.088 303 N HN 0.397 nan 8.380 nan 0.000 0.450 304 W N 0.000 121.337 121.300 0.061 0.000 2.388 304 W HA 0.000 4.671 4.660 0.019 0.000 0.303 304 W CA 0.000 57.289 57.345 -0.093 0.000 1.226 304 W CB 0.000 29.509 29.460 0.082 0.000 1.126 304 W HN 0.000 nan 8.180 nan 0.000 0.535