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 2pbj_1_D DATA FIRST_RESID 100 DATA SEQUENCE LQLTLYQYKT CPFCSKVRAF LDFHALPYQV VEVNPVLRAE IKFSSYRKVP DATA SEQUENCE ILVAQEGESS QQLNDSSVII SALKTYLVSG QPLEEIITYY PAMKAVNDQG DATA SEQUENCE KEVTEFGNKY WLMLNEKEAQ QVYSGKEART EEMKWRQWAD DWLVHLISPN DATA SEQUENCE VYRTPTEALA SFDYIVREGK FGAVEGAVAK YMGAAAMYLI SKRLKSRHRL DATA SEQUENCE QDNVREDLYE AADKWVAAVG KDRPFMGGQK PNLADLAVYG VLRVMEGLDA DATA SEQUENCE FDDLMQHTHI QPWYLRVERA ITEA 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 100 L HA 0.000 nan 4.340 nan 0.000 0.249 100 L C 0.000 176.873 176.870 0.005 0.000 1.165 100 L CA 0.000 54.845 54.840 0.009 0.000 0.813 100 L CB 0.000 42.082 42.059 0.038 0.000 0.961 101 Q N 3.553 123.349 119.800 -0.006 0.000 2.274 101 Q HA 0.567 4.906 4.340 -0.001 0.000 0.256 101 Q C -1.055 174.945 176.000 0.000 0.000 0.927 101 Q CA -0.731 55.072 55.803 -0.000 0.000 0.939 101 Q CB 2.507 31.240 28.738 -0.008 0.000 1.201 101 Q HN 0.341 nan 8.270 nan 0.000 0.426 102 L N 2.511 123.752 121.223 0.030 0.000 2.313 102 L HA 0.445 4.784 4.340 -0.001 0.000 0.283 102 L C -0.158 176.742 176.870 0.050 0.000 1.013 102 L CA -0.142 54.722 54.840 0.041 0.000 0.816 102 L CB 1.797 43.903 42.059 0.078 0.000 1.236 102 L HN 0.538 nan 8.230 nan 0.000 0.419 103 T N 4.216 118.769 114.554 -0.001 0.000 2.786 103 T HA 0.556 4.905 4.350 -0.001 0.000 0.283 103 T C -0.635 173.985 174.700 -0.133 0.000 0.992 103 T CA -0.347 61.693 62.100 -0.099 0.000 0.954 103 T CB 1.494 70.257 68.868 -0.176 0.000 0.934 103 T HN 0.312 nan 8.240 nan 0.000 0.440 104 L N 4.577 125.706 121.223 -0.157 0.000 2.280 104 L HA 0.537 4.876 4.340 -0.001 0.000 0.287 104 L C -1.508 175.227 176.870 -0.226 0.000 1.023 104 L CA -0.650 54.118 54.840 -0.119 0.000 0.819 104 L CB 0.204 42.212 42.059 -0.086 0.000 1.212 104 L HN 0.556 nan 8.230 nan 0.000 0.420 105 Y N 4.569 124.875 120.300 0.010 0.000 2.327 105 Y HA 0.566 5.115 4.550 -0.001 0.000 0.336 105 Y C 0.408 176.252 175.900 -0.094 0.000 1.035 105 Y CA -0.153 57.941 58.100 -0.009 0.000 1.165 105 Y CB 0.951 39.434 38.460 0.038 0.000 1.181 105 Y HN 0.700 nan 8.280 nan 0.000 0.494 106 Q N 0.418 120.195 119.800 -0.038 0.000 0.000 106 Q HA 0.578 4.917 4.340 -0.001 0.000 0.000 106 Q C -2.215 173.689 176.000 -0.159 0.000 0.000 106 Q CA -1.221 54.504 55.803 -0.130 0.000 0.000 106 Q CB 1.815 30.539 28.738 -0.024 0.000 0.000 106 Q HN 0.446 nan 8.270 nan 0.000 0.000 107 Y N 0.663 120.988 120.300 0.042 0.000 2.376 107 Y HA 0.348 4.897 4.550 -0.001 0.000 0.326 107 Y C 0.818 176.711 175.900 -0.012 0.000 0.970 107 Y CA -1.371 56.733 58.100 0.007 0.000 1.248 107 Y CB 1.712 40.180 38.460 0.012 0.000 1.117 107 Y HN 0.838 nan 8.280 nan 0.000 0.476 108 K N 0.954 121.418 120.400 0.108 0.000 2.059 108 K HA -0.207 4.112 4.320 -0.001 0.000 0.212 108 K C 1.499 178.090 176.600 -0.015 0.000 1.050 108 K CA 2.345 58.653 56.287 0.034 0.000 0.927 108 K CB 0.042 32.544 32.500 0.003 0.000 0.714 108 K HN 0.779 nan 8.250 nan 0.000 0.447 109 T N -1.527 112.970 114.554 -0.094 0.000 3.148 109 T HA 0.019 4.368 4.350 -0.001 0.000 0.253 109 T C 0.851 175.508 174.700 -0.072 0.000 1.134 109 T CA -0.006 61.996 62.100 -0.164 0.000 1.051 109 T CB -0.949 67.650 68.868 -0.450 0.000 0.959 109 T HN 0.328 nan 8.240 nan 0.000 0.525 110 C N 4.328 123.636 119.300 0.014 0.000 2.394 110 C HA 0.440 4.900 4.460 -0.001 0.000 0.362 110 C C -0.327 174.639 174.990 -0.041 0.000 1.268 110 C CA -2.314 56.732 59.018 0.047 0.000 1.828 110 C CB 1.042 28.938 27.740 0.259 0.000 2.442 110 C HN 0.268 nan 8.230 nan 0.000 0.549 111 P HA -0.200 nan 4.420 nan 0.000 0.216 111 P C 1.353 178.482 177.300 -0.285 0.000 1.154 111 P CA 1.988 64.896 63.100 -0.319 0.000 0.865 111 P CB -0.121 31.263 31.700 -0.526 0.000 0.789 112 F N -0.006 119.957 119.950 0.021 0.000 2.269 112 F HA -0.165 4.361 4.527 -0.001 0.000 0.301 112 F C 2.663 178.466 175.800 0.004 0.000 1.082 112 F CA 0.851 58.860 58.000 0.016 0.000 1.360 112 F CB -1.264 37.755 39.000 0.033 0.000 1.041 112 F HN 0.029 nan 8.300 nan 0.000 0.512 113 C N -1.747 117.639 119.300 0.143 0.000 2.507 113 C HA -0.054 4.405 4.460 -0.001 0.000 0.280 113 C C 3.011 178.027 174.990 0.043 0.000 1.345 113 C CA 0.763 59.827 59.018 0.077 0.000 1.736 113 C CB -0.918 26.864 27.740 0.070 0.000 2.060 113 C HN 0.497 nan 8.230 nan 0.000 0.498 114 S N 0.837 116.550 115.700 0.021 0.000 2.387 114 S HA -0.201 4.268 4.470 -0.001 0.000 0.230 114 S C 1.937 176.558 174.600 0.035 0.000 1.035 114 S CA 1.539 59.745 58.200 0.009 0.000 1.014 114 S CB -0.244 62.929 63.200 -0.044 0.000 0.836 114 S HN 0.627 nan 8.310 nan 0.000 0.466 115 K N 0.310 120.731 120.400 0.036 0.000 2.002 115 K HA -0.056 4.263 4.320 -0.001 0.000 0.209 115 K C 2.086 178.745 176.600 0.099 0.000 1.048 115 K CA 1.638 57.971 56.287 0.076 0.000 0.930 115 K CB -0.660 31.887 32.500 0.079 0.000 0.714 115 K HN 0.281 nan 8.250 nan 0.000 0.438 116 V N 1.507 121.452 119.914 0.052 0.000 2.392 116 V HA -0.255 3.864 4.120 -0.001 0.000 0.249 116 V C 2.380 178.493 176.094 0.033 0.000 1.059 116 V CA 1.666 63.978 62.300 0.020 0.000 1.051 116 V CB -0.518 31.270 31.823 -0.058 0.000 0.658 116 V HN 0.301 nan 8.190 nan 0.000 0.455 117 R N -0.374 120.135 120.500 0.015 0.000 2.075 117 R HA -0.097 4.243 4.340 -0.001 0.000 0.232 117 R C 2.457 178.843 176.300 0.143 0.000 1.126 117 R CA 1.373 57.489 56.100 0.027 0.000 0.963 117 R CB -0.514 29.843 30.300 0.097 0.000 0.858 117 R HN 0.535 nan 8.270 nan 0.000 0.435 118 A N 0.543 123.477 122.820 0.190 0.000 1.908 118 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 118 A C 1.922 179.668 177.584 0.270 0.000 1.181 118 A CA 1.388 53.581 52.037 0.261 0.000 0.627 118 A CB -0.660 18.534 19.000 0.324 0.000 0.818 118 A HN 0.445 nan 8.150 nan 0.000 0.445 119 F N 0.471 120.499 119.950 0.129 0.000 2.060 119 F HA -0.091 4.435 4.527 -0.001 0.000 0.295 119 F C 1.957 177.885 175.800 0.212 0.000 1.120 119 F CA 1.793 59.898 58.000 0.175 0.000 1.205 119 F CB -0.320 38.704 39.000 0.041 0.000 0.986 119 F HN 0.135 nan 8.300 nan 0.000 0.470 120 L N 0.256 121.535 121.223 0.093 0.000 2.012 120 L HA -0.261 4.078 4.340 -0.001 0.000 0.210 120 L C 2.218 179.138 176.870 0.082 0.000 1.073 120 L CA 1.566 56.388 54.840 -0.029 0.000 0.748 120 L CB -1.007 40.897 42.059 -0.258 0.000 0.891 120 L HN 0.157 nan 8.230 nan 0.000 0.431 121 D N -0.135 120.368 120.400 0.171 0.000 2.104 121 D HA -0.248 4.391 4.640 -0.001 0.000 0.194 121 D C 1.928 178.255 176.300 0.044 0.000 0.994 121 D CA 1.450 55.545 54.000 0.159 0.000 0.830 121 D CB -0.327 40.578 40.800 0.174 0.000 0.959 121 D HN 0.269 nan 8.370 nan 0.000 0.452 122 F N 0.710 120.606 119.950 -0.090 0.000 2.234 122 F HA -0.118 4.409 4.527 -0.001 0.000 0.299 122 F C 1.855 177.446 175.800 -0.348 0.000 1.087 122 F CA 1.242 59.113 58.000 -0.214 0.000 1.340 122 F CB 0.078 38.938 39.000 -0.234 0.000 1.031 122 F HN 0.091 nan 8.300 nan 0.000 0.500 123 H N 0.347 119.180 119.070 -0.396 0.000 2.537 123 H HA 0.374 4.929 4.556 -0.001 0.000 0.295 123 H C 1.360 176.511 175.328 -0.295 0.000 1.054 123 H CA 0.360 56.142 56.048 -0.444 0.000 1.156 123 H CB -0.354 29.080 29.762 -0.546 0.000 1.468 123 H HN 0.246 nan 8.280 nan 0.000 0.551 124 A N 1.395 124.100 122.820 -0.193 0.000 2.500 124 A HA -0.223 4.096 4.320 -0.001 0.000 0.296 124 A C 0.351 177.921 177.584 -0.022 0.000 1.469 124 A CA 0.404 52.378 52.037 -0.106 0.000 0.793 124 A CB -2.316 16.589 19.000 -0.158 0.000 1.042 124 A HN 0.427 nan 8.150 nan 0.000 0.409 125 L N 1.174 122.425 121.223 0.046 0.000 2.276 125 L HA 0.404 4.743 4.340 -0.001 0.000 0.286 125 L C -1.613 175.367 176.870 0.183 0.000 1.061 125 L CA -1.991 52.911 54.840 0.103 0.000 0.807 125 L CB 1.203 43.330 42.059 0.114 0.000 1.177 125 L HN 0.271 nan 8.230 nan 0.000 0.429 126 P HA 0.211 nan 4.420 nan 0.000 0.281 126 P C -1.625 175.753 177.300 0.131 0.000 1.252 126 P CA -0.021 63.103 63.100 0.040 0.000 0.778 126 P CB 0.725 32.420 31.700 -0.008 0.000 0.895 127 Y N -0.995 119.291 120.300 -0.023 0.000 2.581 127 Y HA 0.497 5.046 4.550 -0.001 0.000 0.337 127 Y C -1.018 174.853 175.900 -0.049 0.000 1.108 127 Y CA -1.256 56.824 58.100 -0.033 0.000 1.033 127 Y CB 1.097 39.545 38.460 -0.019 0.000 1.318 127 Y HN 0.255 nan 8.280 nan 0.000 0.459 128 Q N 2.169 122.003 119.800 0.056 0.000 2.235 128 Q HA 0.655 4.994 4.340 -0.001 0.000 0.256 128 Q C -0.929 175.091 176.000 0.033 0.000 0.951 128 Q CA -1.397 54.382 55.803 -0.039 0.000 0.890 128 Q CB 3.123 31.819 28.738 -0.070 0.000 1.279 128 Q HN 0.774 nan 8.270 nan 0.000 0.444 129 V N -0.728 119.181 119.914 -0.007 0.000 2.555 129 V HA 0.713 4.832 4.120 -0.001 0.000 0.302 129 V C -0.522 175.511 176.094 -0.102 0.000 1.038 129 V CA -0.807 61.484 62.300 -0.015 0.000 0.887 129 V CB 1.580 33.451 31.823 0.080 0.000 0.991 129 V HN 0.527 nan 8.190 nan 0.000 0.434 130 V N 3.227 123.022 119.914 -0.199 0.000 2.350 130 V HA 0.635 4.754 4.120 -0.001 0.000 0.285 130 V C -0.139 175.931 176.094 -0.041 0.000 1.014 130 V CA -0.313 61.904 62.300 -0.138 0.000 0.831 130 V CB 1.132 32.826 31.823 -0.215 0.000 1.000 130 V HN 1.160 nan 8.190 nan 0.000 0.433 131 E N 4.761 124.965 120.200 0.008 0.000 2.376 131 E HA 0.326 4.675 4.350 -0.001 0.000 0.266 131 E C -0.516 176.127 176.600 0.071 0.000 1.009 131 E CA 0.171 56.596 56.400 0.043 0.000 0.902 131 E CB 1.216 30.945 29.700 0.047 0.000 0.972 131 E HN 0.715 nan 8.360 nan 0.000 0.439 132 V N 5.475 125.438 119.914 0.083 0.000 2.509 132 V HA 0.154 4.273 4.120 -0.001 0.000 0.284 132 V C 0.540 176.731 176.094 0.161 0.000 1.047 132 V CA -0.933 61.431 62.300 0.107 0.000 0.952 132 V CB 1.356 33.168 31.823 -0.019 0.000 0.988 132 V HN 0.693 nan 8.190 nan 0.000 0.469 133 N N 7.313 126.044 118.700 0.051 0.000 2.406 133 N HA 0.114 4.853 4.740 -0.001 0.000 0.265 133 N C -1.245 174.211 175.510 -0.091 0.000 1.203 133 N CA -1.560 51.420 53.050 -0.117 0.000 0.945 133 N CB 1.638 40.059 38.487 -0.110 0.000 1.165 133 N HN 0.385 nan 8.380 nan 0.000 0.485 134 P HA -0.125 nan 4.420 nan 0.000 0.223 134 P C 1.150 178.353 177.300 -0.163 0.000 1.144 134 P CA 0.781 63.717 63.100 -0.273 0.000 0.783 134 P CB 0.593 31.965 31.700 -0.547 0.000 0.771 135 V N -0.321 119.476 119.914 -0.195 0.000 2.436 135 V HA -0.057 4.062 4.120 -0.001 0.000 0.240 135 V C 2.653 178.729 176.094 -0.031 0.000 1.040 135 V CA 1.240 63.501 62.300 -0.066 0.000 1.052 135 V CB -0.830 30.979 31.823 -0.022 0.000 0.707 135 V HN -0.019 nan 8.190 nan 0.000 0.469 136 L N -1.023 120.176 121.223 -0.040 0.000 2.416 136 L HA 0.222 4.561 4.340 -0.001 0.000 0.216 136 L C 1.175 178.044 176.870 -0.002 0.000 1.098 136 L CA 0.189 55.022 54.840 -0.012 0.000 0.840 136 L CB -0.230 41.825 42.059 -0.007 0.000 0.981 136 L HN 0.258 nan 8.230 nan 0.000 0.462 137 R N -0.279 120.226 120.500 0.007 0.000 3.610 137 R HA -0.262 4.077 4.340 -0.001 0.000 0.274 137 R C 1.405 177.715 176.300 0.016 0.000 1.123 137 R CA 0.319 56.438 56.100 0.031 0.000 0.747 137 R CB -2.019 28.300 30.300 0.033 0.000 1.149 137 R HN 0.472 nan 8.270 nan 0.000 0.471 138 A N 1.642 124.476 122.820 0.024 0.000 1.908 138 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 138 A C 2.000 179.624 177.584 0.067 0.000 1.181 138 A CA 1.652 53.710 52.037 0.034 0.000 0.627 138 A CB -0.218 18.804 19.000 0.036 0.000 0.818 138 A HN 0.544 nan 8.150 nan 0.000 0.445 139 E N -0.140 120.118 120.200 0.097 0.000 2.463 139 E HA -0.125 4.224 4.350 -0.001 0.000 0.201 139 E C 1.176 177.890 176.600 0.191 0.000 1.045 139 E CA 0.646 57.154 56.400 0.179 0.000 0.872 139 E CB -0.320 29.515 29.700 0.225 0.000 0.797 139 E HN 0.542 nan 8.360 nan 0.000 0.538 140 I N 0.401 120.988 120.570 0.028 0.000 3.941 140 I HA 0.062 4.232 4.170 -0.001 0.000 0.321 140 I C 0.184 176.087 176.117 -0.358 0.000 1.284 140 I CA -0.177 60.981 61.300 -0.237 0.000 1.226 140 I CB -0.079 37.785 38.000 -0.226 0.000 1.045 140 I HN -0.162 nan 8.210 nan 0.000 0.420 141 K N 2.150 122.493 120.400 -0.094 0.000 2.245 141 K HA 0.045 4.364 4.320 -0.001 0.000 0.281 141 K C 0.287 176.921 176.600 0.057 0.000 1.079 141 K CA 0.244 56.491 56.287 -0.066 0.000 1.000 141 K CB -0.709 31.791 32.500 0.001 0.000 1.038 141 K HN 0.359 nan 8.250 nan 0.000 0.430 142 F N -1.594 118.306 119.950 -0.083 0.000 2.782 142 F HA 0.022 4.549 4.527 -0.001 0.000 0.452 142 F C -0.104 175.648 175.800 -0.081 0.000 0.911 142 F CA -0.646 57.305 58.000 -0.081 0.000 0.631 142 F CB -0.223 38.712 39.000 -0.109 0.000 1.570 142 F HN 0.152 nan 8.300 nan 0.000 0.481 143 S N 1.660 116.799 115.700 -0.936 0.000 2.442 143 S HA 0.493 4.962 4.470 -0.001 0.000 0.297 143 S C 1.035 175.462 174.600 -0.289 0.000 1.131 143 S CA 0.207 57.996 58.200 -0.685 0.000 1.092 143 S CB 1.439 64.028 63.200 -1.018 0.000 0.998 143 S HN 0.544 nan 8.310 nan 0.000 0.478 144 S N 4.002 119.635 115.700 -0.113 0.000 2.489 144 S HA -0.002 4.467 4.470 -0.001 0.000 0.228 144 S C 0.376 174.960 174.600 -0.027 0.000 0.995 144 S CA 0.049 58.215 58.200 -0.056 0.000 0.934 144 S CB -0.498 62.698 63.200 -0.008 0.000 0.771 144 S HN 0.804 nan 8.310 nan 0.000 0.522 145 Y N 3.156 123.369 120.300 -0.145 0.000 2.404 145 Y HA 0.400 4.949 4.550 -0.001 0.000 0.344 145 Y C 0.871 176.679 175.900 -0.154 0.000 0.995 145 Y CA -1.001 57.037 58.100 -0.104 0.000 1.201 145 Y CB 0.531 38.949 38.460 -0.070 0.000 1.151 145 Y HN -0.090 nan 8.280 nan 0.000 0.517 146 R N 5.115 125.317 120.500 -0.496 0.000 2.449 146 R HA 0.145 4.484 4.340 -0.001 0.000 0.262 146 R C -0.615 175.441 176.300 -0.406 0.000 1.006 146 R CA 0.118 55.992 56.100 -0.376 0.000 1.104 146 R CB -0.165 29.983 30.300 -0.255 0.000 1.206 146 R HN 0.632 nan 8.270 nan 0.000 0.538 147 K N 0.329 120.351 120.400 -0.629 0.000 2.318 147 K HA 0.381 4.700 4.320 -0.001 0.000 0.249 147 K C -0.493 176.095 176.600 -0.019 0.000 0.942 147 K CA -0.743 55.364 56.287 -0.299 0.000 0.808 147 K CB 3.045 35.331 32.500 -0.357 0.000 1.189 147 K HN -0.131 nan 8.250 nan 0.000 0.428 148 V N -0.310 119.579 119.914 -0.043 0.000 2.769 148 V HA 0.642 4.761 4.120 -0.001 0.000 0.312 148 V C -2.504 173.587 176.094 -0.005 0.000 1.058 148 V CA -2.179 60.058 62.300 -0.105 0.000 0.952 148 V CB 1.474 32.988 31.823 -0.515 0.000 1.019 148 V HN 0.662 nan 8.190 nan 0.000 0.445 149 P HA 0.489 nan 4.420 nan 0.000 0.274 149 P C -0.897 176.412 177.300 0.014 0.000 1.231 149 P CA -0.202 62.895 63.100 -0.005 0.000 0.790 149 P CB 1.376 33.079 31.700 0.004 0.000 0.951 150 I N 1.533 122.136 120.570 0.055 0.000 2.647 150 I HA 0.441 4.610 4.170 -0.001 0.000 0.295 150 I C -0.423 175.786 176.117 0.153 0.000 1.078 150 I CA -1.053 60.275 61.300 0.047 0.000 1.048 150 I CB 2.563 40.601 38.000 0.063 0.000 1.239 150 I HN 0.241 nan 8.210 nan 0.000 0.421 151 L N 7.247 128.511 121.223 0.069 0.000 2.441 151 L HA 0.592 4.931 4.340 -0.001 0.000 0.270 151 L C -1.025 175.892 176.870 0.079 0.000 0.973 151 L CA -0.632 54.261 54.840 0.087 0.000 0.842 151 L CB 1.758 43.795 42.059 -0.036 0.000 1.239 151 L HN 0.450 nan 8.230 nan 0.000 0.406 152 V N 2.978 122.990 119.914 0.163 0.000 2.439 152 V HA 0.931 5.050 4.120 -0.001 0.000 0.282 152 V C 0.088 176.195 176.094 0.022 0.000 1.039 152 V CA 0.131 62.486 62.300 0.091 0.000 0.913 152 V CB 1.212 33.107 31.823 0.120 0.000 0.983 152 V HN 0.880 nan 8.190 nan 0.000 0.460 153 A N 5.002 127.806 122.820 -0.026 0.000 2.317 153 A HA 0.776 5.095 4.320 -0.001 0.000 0.327 153 A C -0.267 177.285 177.584 -0.053 0.000 1.178 153 A CA -0.729 51.273 52.037 -0.059 0.000 0.817 153 A CB 1.187 20.114 19.000 -0.121 0.000 1.189 153 A HN 0.950 nan 8.150 nan 0.000 0.489 154 Q N 0.810 120.583 119.800 -0.045 0.000 2.353 154 Q HA 0.456 4.795 4.340 -0.001 0.000 0.268 154 Q C -1.480 174.501 176.000 -0.032 0.000 1.045 154 Q CA -0.433 55.349 55.803 -0.035 0.000 0.811 154 Q CB 2.240 30.963 28.738 -0.026 0.000 1.305 154 Q HN 0.735 nan 8.270 nan 0.000 0.447 155 E N 1.314 121.500 120.200 -0.024 0.000 2.683 155 E HA 0.332 4.681 4.350 -0.001 0.000 0.224 155 E C 0.414 177.012 176.600 -0.003 0.000 1.046 155 E CA 0.206 56.601 56.400 -0.009 0.000 0.811 155 E CB 0.995 30.694 29.700 -0.002 0.000 1.296 155 E HN 0.891 nan 8.360 nan 0.000 0.421 156 G N 2.823 111.621 108.800 -0.004 0.000 2.793 156 G HA2 -0.499 3.460 3.960 -0.001 0.000 0.334 156 G HA3 -0.499 3.460 3.960 -0.001 0.000 0.334 156 G C 1.314 176.210 174.900 -0.007 0.000 1.186 156 G CA 0.813 45.911 45.100 -0.004 0.000 0.960 156 G HN 0.544 nan 8.290 nan 0.000 0.562 157 E N 1.160 121.357 120.200 -0.005 0.000 2.086 157 E HA 0.162 4.512 4.350 -0.001 0.000 0.190 157 E C 1.610 178.204 176.600 -0.009 0.000 0.975 157 E CA 1.199 57.595 56.400 -0.007 0.000 0.813 157 E CB -0.598 29.100 29.700 -0.003 0.000 0.768 157 E HN 0.477 nan 8.360 nan 0.000 0.457 158 S N 0.800 116.495 115.700 -0.008 0.000 2.593 158 S HA 0.331 4.801 4.470 -0.001 0.000 0.269 158 S C 0.161 174.750 174.600 -0.018 0.000 1.334 158 S CA 0.165 58.358 58.200 -0.011 0.000 1.015 158 S CB 0.724 63.919 63.200 -0.007 0.000 0.912 158 S HN 0.491 nan 8.310 nan 0.000 0.541 159 S N 1.591 117.279 115.700 -0.021 0.000 2.586 159 S HA 0.394 4.863 4.470 -0.001 0.000 0.296 159 S C -1.749 172.838 174.600 -0.022 0.000 1.120 159 S CA -1.105 57.080 58.200 -0.026 0.000 0.927 159 S CB 1.168 64.353 63.200 -0.025 0.000 1.114 159 S HN 0.628 nan 8.310 nan 0.000 0.453 160 Q N 2.595 122.377 119.800 -0.030 0.000 2.394 160 Q HA 0.504 4.844 4.340 -0.001 0.000 0.273 160 Q C -1.144 174.843 176.000 -0.021 0.000 1.089 160 Q CA -0.745 55.042 55.803 -0.026 0.000 0.812 160 Q CB 1.855 30.568 28.738 -0.042 0.000 1.353 160 Q HN 0.872 nan 8.270 nan 0.000 0.438 161 Q N 2.694 122.489 119.800 -0.009 0.000 2.303 161 Q HA 0.492 4.831 4.340 -0.001 0.000 0.257 161 Q C -1.154 174.797 176.000 -0.082 0.000 0.941 161 Q CA -0.384 55.416 55.803 -0.006 0.000 0.931 161 Q CB 0.820 29.584 28.738 0.044 0.000 1.215 161 Q HN 0.661 nan 8.270 nan 0.000 0.437 162 L N 4.038 125.189 121.223 -0.120 0.000 2.295 162 L HA 0.375 4.714 4.340 -0.001 0.000 0.285 162 L C 0.395 177.061 176.870 -0.340 0.000 1.035 162 L CA -0.810 53.897 54.840 -0.222 0.000 0.806 162 L CB 1.082 43.014 42.059 -0.211 0.000 1.214 162 L HN 0.728 nan 8.230 nan 0.000 0.426 163 N N 0.461 118.816 118.700 -0.574 0.000 2.523 163 N HA -0.013 4.727 4.740 -0.001 0.000 0.209 163 N C 0.229 175.221 175.510 -0.863 0.000 1.039 163 N CA 0.211 52.709 53.050 -0.921 0.000 1.002 163 N CB 0.156 37.718 38.487 -1.542 0.000 1.270 163 N HN 0.635 nan 8.380 nan 0.000 0.481 164 D N 1.040 120.773 120.400 -1.111 0.000 2.423 164 D HA -0.032 4.607 4.640 -0.001 0.000 0.238 164 D C 1.199 177.243 176.300 -0.428 0.000 1.142 164 D CA 0.124 53.722 54.000 -0.670 0.000 0.884 164 D CB 1.206 41.514 40.800 -0.819 0.000 1.199 164 D HN 0.211 nan 8.370 nan 0.000 0.438 165 S N 1.993 117.560 115.700 -0.222 0.000 2.382 165 S HA -0.163 4.306 4.470 -0.001 0.000 0.228 165 S C 1.804 176.303 174.600 -0.168 0.000 1.027 165 S CA 1.426 59.551 58.200 -0.126 0.000 0.991 165 S CB -0.078 63.160 63.200 0.062 0.000 0.823 165 S HN 0.424 nan 8.310 nan 0.000 0.469 166 S N 0.976 116.578 115.700 -0.163 0.000 2.414 166 S HA 0.093 4.562 4.470 -0.001 0.000 0.227 166 S C 1.867 176.247 174.600 -0.366 0.000 1.022 166 S CA 0.927 59.023 58.200 -0.173 0.000 0.958 166 S CB -0.349 62.781 63.200 -0.116 0.000 0.797 166 S HN 0.435 nan 8.310 nan 0.000 0.493 167 V N 2.077 121.702 119.914 -0.481 0.000 2.427 167 V HA -0.100 4.019 4.120 -0.001 0.000 0.248 167 V C 2.005 177.743 176.094 -0.593 0.000 1.051 167 V CA 1.263 63.175 62.300 -0.648 0.000 1.048 167 V CB -0.615 30.775 31.823 -0.722 0.000 0.666 167 V HN 0.448 nan 8.190 nan 0.000 0.456 168 I N -0.249 120.038 120.570 -0.473 0.000 2.179 168 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 168 I C 2.293 178.124 176.117 -0.476 0.000 1.088 168 I CA 1.864 62.926 61.300 -0.396 0.000 1.357 168 I CB -0.300 37.517 38.000 -0.305 0.000 1.051 168 I HN 0.221 nan 8.210 nan 0.000 0.409 169 I N 0.070 120.304 120.570 -0.560 0.000 2.226 169 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 169 I C 2.580 178.243 176.117 -0.757 0.000 1.100 169 I CA 1.307 62.047 61.300 -0.933 0.000 1.374 169 I CB -0.313 37.266 38.000 -0.701 0.000 1.057 169 I HN 0.157 nan 8.210 nan 0.000 0.413 170 S N 0.628 116.021 115.700 -0.512 0.000 2.368 170 S HA -0.085 4.384 4.470 -0.001 0.000 0.224 170 S C 2.239 176.674 174.600 -0.276 0.000 1.029 170 S CA 1.140 59.117 58.200 -0.372 0.000 0.988 170 S CB -0.307 62.603 63.200 -0.484 0.000 0.838 170 S HN 0.521 nan 8.310 nan 0.000 0.462 171 A N 1.967 124.551 122.820 -0.393 0.000 1.835 171 A HA -0.056 4.263 4.320 -0.001 0.000 0.215 171 A C 2.047 179.639 177.584 0.014 0.000 1.199 171 A CA 1.300 53.286 52.037 -0.084 0.000 0.615 171 A CB -0.989 17.928 19.000 -0.138 0.000 0.838 171 A HN 0.359 nan 8.150 nan 0.000 0.444 172 L N -0.131 121.037 121.223 -0.092 0.000 2.043 172 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 172 L C 2.417 179.423 176.870 0.226 0.000 1.075 172 L CA 2.546 57.422 54.840 0.060 0.000 0.752 172 L CB -0.976 41.104 42.059 0.035 0.000 0.891 172 L HN 0.523 nan 8.230 nan 0.000 0.432 173 K N -0.413 120.036 120.400 0.081 0.000 2.002 173 K HA -0.160 4.159 4.320 -0.001 0.000 0.209 173 K C 2.164 178.855 176.600 0.151 0.000 1.048 173 K CA 2.178 58.574 56.287 0.182 0.000 0.930 173 K CB -0.794 31.752 32.500 0.077 0.000 0.714 173 K HN 0.482 nan 8.250 nan 0.000 0.438 174 T N -1.643 112.995 114.554 0.139 0.000 2.881 174 T HA -0.202 4.147 4.350 -0.001 0.000 0.270 174 T C 1.957 176.749 174.700 0.154 0.000 1.068 174 T CA 1.267 63.454 62.100 0.145 0.000 1.131 174 T CB -0.684 68.306 68.868 0.204 0.000 0.871 174 T HN 0.345 nan 8.240 nan 0.000 0.479 175 Y N 2.008 122.362 120.300 0.089 0.000 2.145 175 Y HA 0.090 4.639 4.550 -0.001 0.000 0.286 175 Y C 2.065 178.007 175.900 0.070 0.000 1.145 175 Y CA 1.136 59.283 58.100 0.079 0.000 1.148 175 Y CB -0.506 37.994 38.460 0.067 0.000 0.981 175 Y HN 0.194 nan 8.280 nan 0.000 0.507 176 L N -0.265 120.979 121.223 0.035 0.000 2.191 176 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 176 L C 2.458 179.278 176.870 -0.085 0.000 1.103 176 L CA 1.351 56.165 54.840 -0.043 0.000 0.769 176 L CB -0.661 41.475 42.059 0.127 0.000 0.908 176 L HN 0.419 nan 8.230 nan 0.000 0.438 177 V N -3.745 116.144 119.914 -0.042 0.000 3.085 177 V HA 0.009 4.128 4.120 -0.001 0.000 0.245 177 V C 2.279 178.338 176.094 -0.058 0.000 1.114 177 V CA 1.182 63.458 62.300 -0.040 0.000 1.108 177 V CB 0.484 32.298 31.823 -0.016 0.000 0.798 177 V HN 0.415 nan 8.190 nan 0.000 0.471 178 S N 0.032 115.699 115.700 -0.055 0.000 2.486 178 S HA 0.301 4.770 4.470 -0.001 0.000 0.220 178 S C 2.013 176.564 174.600 -0.081 0.000 1.011 178 S CA 1.171 59.350 58.200 -0.035 0.000 0.921 178 S CB 0.130 63.345 63.200 0.026 0.000 0.785 178 S HN 1.910 nan 8.310 nan 0.000 0.517 179 G N 1.198 109.871 108.800 -0.211 0.000 2.189 179 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.267 179 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.267 179 G C 0.007 174.843 174.900 -0.107 0.000 0.975 179 G CA 0.608 45.543 45.100 -0.276 0.000 0.644 179 G HN 0.920 nan 8.290 nan 0.000 0.537 180 Q N 1.876 121.677 119.800 0.002 0.000 2.315 180 Q HA 0.336 4.675 4.340 -0.001 0.000 0.289 180 Q C -1.754 174.361 176.000 0.192 0.000 1.044 180 Q CA -0.874 54.990 55.803 0.102 0.000 0.920 180 Q CB 0.515 29.340 28.738 0.145 0.000 1.214 180 Q HN 0.321 nan 8.270 nan 0.000 0.392 181 P HA -0.138 nan 4.420 nan 0.000 0.260 181 P C 0.342 177.734 177.300 0.153 0.000 1.185 181 P CA 0.070 63.274 63.100 0.175 0.000 0.763 181 P CB 0.642 32.400 31.700 0.097 0.000 0.776 182 L N 4.794 126.108 121.223 0.151 0.000 2.137 182 L HA -0.219 4.120 4.340 -0.001 0.000 0.213 182 L C 2.423 179.286 176.870 -0.013 0.000 1.085 182 L CA 2.008 56.867 54.840 0.031 0.000 0.760 182 L CB -1.058 40.893 42.059 -0.179 0.000 0.893 182 L HN 0.497 nan 8.230 nan 0.000 0.434 183 E N -1.425 118.765 120.200 -0.017 0.000 2.268 183 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 183 E C 1.547 178.105 176.600 -0.070 0.000 0.995 183 E CA 1.452 57.830 56.400 -0.037 0.000 0.836 183 E CB -0.310 29.377 29.700 -0.022 0.000 0.763 183 E HN 0.676 nan 8.360 nan 0.000 0.491 184 E N 0.702 120.857 120.200 -0.076 0.000 2.216 184 E HA 0.052 4.401 4.350 -0.001 0.000 0.192 184 E C 2.205 178.548 176.600 -0.429 0.000 0.973 184 E CA 0.349 56.638 56.400 -0.185 0.000 0.851 184 E CB 0.074 29.727 29.700 -0.079 0.000 0.804 184 E HN 0.312 nan 8.360 nan 0.000 0.477 185 I N 2.274 122.723 120.570 -0.201 0.000 2.252 185 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 185 I C 2.664 178.731 176.117 -0.083 0.000 1.102 185 I CA 0.981 62.205 61.300 -0.127 0.000 1.385 185 I CB -0.511 37.603 38.000 0.189 0.000 1.064 185 I HN 0.175 nan 8.210 nan 0.000 0.414 186 I N -1.861 118.700 120.570 -0.015 0.000 2.850 186 I HA -0.175 3.994 4.170 -0.001 0.000 0.266 186 I C 2.216 178.337 176.117 0.007 0.000 1.257 186 I CA 1.223 62.574 61.300 0.084 0.000 1.465 186 I CB -0.778 37.230 38.000 0.012 0.000 1.091 186 I HN 0.075 nan 8.210 nan 0.000 0.467 187 T N 0.642 115.064 114.554 -0.219 0.000 2.951 187 T HA -0.034 4.315 4.350 -0.001 0.000 0.268 187 T C 1.334 175.912 174.700 -0.205 0.000 1.073 187 T CA 1.278 63.229 62.100 -0.249 0.000 1.134 187 T CB -0.350 68.289 68.868 -0.381 0.000 0.884 187 T HN 0.594 nan 8.240 nan 0.000 0.479 188 Y N -0.881 119.351 120.300 -0.114 0.000 2.529 188 Y HA 0.163 4.712 4.550 -0.002 0.000 0.290 188 Y C 0.023 175.630 175.900 -0.488 0.000 1.177 188 Y CA -0.273 57.641 58.100 -0.309 0.000 1.305 188 Y CB 0.051 38.251 38.460 -0.434 0.000 1.047 188 Y HN 0.246 nan 8.280 nan 0.000 0.522 189 Y N 1.032 121.431 120.300 0.166 0.000 2.480 189 Y HA 0.273 4.822 4.550 -0.002 0.000 0.356 189 Y C -2.319 173.699 175.900 0.196 0.000 0.922 189 Y CA -3.067 55.130 58.100 0.163 0.000 1.146 189 Y CB 0.137 38.657 38.460 0.100 0.000 1.185 189 Y HN -0.064 nan 8.280 nan 0.000 0.624 190 P HA -0.010 nan 4.420 nan 0.000 0.264 190 P C -0.108 177.225 177.300 0.055 0.000 1.183 190 P CA 0.289 63.463 63.100 0.123 0.000 0.763 190 P CB 1.231 32.964 31.700 0.055 0.000 0.807 191 A N 5.228 128.004 122.820 -0.072 0.000 2.350 191 A HA 0.375 4.694 4.320 -0.001 0.000 0.293 191 A C 0.579 177.979 177.584 -0.305 0.000 1.231 191 A CA -0.467 51.278 52.037 -0.487 0.000 0.883 191 A CB -0.523 18.255 19.000 -0.370 0.000 1.133 191 A HN 0.512 nan 8.150 nan 0.000 0.533 192 M N 4.899 124.305 119.600 -0.324 0.000 2.080 192 M HA 0.203 4.682 4.480 -0.001 0.000 0.350 192 M C 0.491 176.694 176.300 -0.162 0.000 1.143 192 M CA -0.553 54.643 55.300 -0.173 0.000 1.064 192 M CB 0.841 33.377 32.600 -0.107 0.000 1.429 192 M HN 0.699 nan 8.290 nan 0.000 0.418 193 K N 3.189 123.513 120.400 -0.126 0.000 2.237 193 K HA 0.776 5.095 4.320 -0.001 0.000 0.270 193 K C -1.181 175.379 176.600 -0.066 0.000 1.015 193 K CA 0.006 56.235 56.287 -0.096 0.000 0.949 193 K CB 1.206 33.661 32.500 -0.076 0.000 0.976 193 K HN 0.737 nan 8.250 nan 0.000 0.472 194 A N 2.445 125.232 122.820 -0.054 0.000 2.594 194 A HA 0.382 4.701 4.320 -0.001 0.000 0.296 194 A C -1.521 176.044 177.584 -0.033 0.000 1.056 194 A CA -0.826 51.188 52.037 -0.038 0.000 0.693 194 A CB 1.276 20.256 19.000 -0.034 0.000 1.278 194 A HN 0.354 nan 8.150 nan 0.000 0.408 195 V N 2.715 122.614 119.914 -0.026 0.000 2.432 195 V HA 0.186 4.305 4.120 -0.001 0.000 0.271 195 V C 1.015 177.098 176.094 -0.019 0.000 1.046 195 V CA -0.354 61.933 62.300 -0.023 0.000 0.945 195 V CB 0.901 32.711 31.823 -0.020 0.000 0.992 195 V HN 0.954 nan 8.190 nan 0.000 0.471 196 N N 3.089 121.778 118.700 -0.018 0.000 2.305 196 N HA -0.078 4.662 4.740 -0.001 0.000 0.232 196 N C 0.407 175.910 175.510 -0.012 0.000 1.274 196 N CA -0.179 52.862 53.050 -0.014 0.000 0.870 196 N CB 0.581 39.059 38.487 -0.015 0.000 1.105 196 N HN 0.687 nan 8.380 nan 0.000 0.436 197 D N 0.254 120.648 120.400 -0.010 0.000 2.371 197 D HA -0.095 4.545 4.640 -0.001 0.000 0.221 197 D C 0.626 176.920 176.300 -0.011 0.000 0.986 197 D CA 0.826 54.820 54.000 -0.010 0.000 0.899 197 D CB 0.217 41.013 40.800 -0.008 0.000 0.902 197 D HN 0.480 nan 8.370 nan 0.000 0.530 198 Q N -0.821 118.971 119.800 -0.013 0.000 2.247 198 Q HA 0.274 4.613 4.340 -0.001 0.000 0.211 198 Q C 1.326 177.317 176.000 -0.015 0.000 0.861 198 Q CA 0.450 56.245 55.803 -0.014 0.000 0.949 198 Q CB 0.856 29.585 28.738 -0.015 0.000 1.115 198 Q HN 0.218 nan 8.270 nan 0.000 0.507 199 G N 1.705 110.496 108.800 -0.015 0.000 2.141 199 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.231 199 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.231 199 G C 0.013 174.902 174.900 -0.018 0.000 0.984 199 G CA 0.319 45.409 45.100 -0.016 0.000 0.660 199 G HN 0.282 nan 8.290 nan 0.000 0.525 200 K N 0.849 121.238 120.400 -0.019 0.000 2.183 200 K HA 0.417 4.736 4.320 -0.001 0.000 0.274 200 K C -0.030 176.554 176.600 -0.026 0.000 1.009 200 K CA -0.705 55.569 56.287 -0.023 0.000 0.888 200 K CB 0.556 33.042 32.500 -0.022 0.000 1.078 200 K HN 0.043 nan 8.250 nan 0.000 0.459 201 E N 3.154 123.335 120.200 -0.031 0.000 2.328 201 E HA 0.040 4.389 4.350 -0.001 0.000 0.265 201 E C -0.675 175.900 176.600 -0.042 0.000 1.057 201 E CA 0.034 56.412 56.400 -0.037 0.000 0.916 201 E CB 0.852 30.529 29.700 -0.039 0.000 0.993 201 E HN 0.438 nan 8.360 nan 0.000 0.446 202 V N 1.288 121.176 119.914 -0.043 0.000 2.735 202 V HA 0.630 4.749 4.120 -0.001 0.000 0.310 202 V C -0.186 175.868 176.094 -0.067 0.000 1.061 202 V CA -0.749 61.524 62.300 -0.046 0.000 0.913 202 V CB 2.213 34.019 31.823 -0.028 0.000 1.005 202 V HN 0.414 nan 8.190 nan 0.000 0.428 203 T N 3.561 118.066 114.554 -0.081 0.000 2.786 203 T HA 0.646 4.995 4.350 -0.001 0.000 0.283 203 T C -0.704 173.895 174.700 -0.168 0.000 0.992 203 T CA -0.100 61.904 62.100 -0.160 0.000 0.954 203 T CB 1.379 70.134 68.868 -0.189 0.000 0.934 203 T HN 1.028 nan 8.240 nan 0.000 0.440 204 E N 1.919 121.994 120.200 -0.209 0.000 2.244 204 E HA 0.589 4.938 4.350 -0.001 0.000 0.266 204 E C -1.622 174.828 176.600 -0.250 0.000 0.914 204 E CA -0.988 55.349 56.400 -0.106 0.000 0.794 204 E CB 0.798 30.489 29.700 -0.015 0.000 1.210 204 E HN 0.407 nan 8.360 nan 0.000 0.414 205 F N 1.954 121.903 119.950 -0.002 0.000 2.385 205 F HA 0.499 5.026 4.527 -0.001 0.000 0.360 205 F C 1.092 176.909 175.800 0.027 0.000 1.122 205 F CA -0.430 57.574 58.000 0.007 0.000 1.090 205 F CB 1.758 40.741 39.000 -0.029 0.000 1.150 205 F HN 0.537 nan 8.300 nan 0.000 0.472 206 G N 2.464 111.370 108.800 0.178 0.000 2.491 206 G HA2 0.091 4.050 3.960 -0.001 0.000 0.238 206 G HA3 0.091 4.050 3.960 -0.001 0.000 0.238 206 G C 0.527 175.573 174.900 0.243 0.000 1.277 206 G CA -0.425 44.766 45.100 0.152 0.000 0.851 206 G HN 0.848 nan 8.290 nan 0.000 0.573 207 N N -0.256 118.565 118.700 0.202 0.000 2.732 207 N HA -0.252 4.488 4.740 -0.001 0.000 0.250 207 N C 1.730 177.519 175.510 0.465 0.000 1.097 207 N CA 1.374 54.602 53.050 0.297 0.000 0.812 207 N CB -0.799 37.815 38.487 0.212 0.000 1.148 207 N HN 0.980 nan 8.380 nan 0.000 0.572 208 K N 0.093 120.633 120.400 0.233 0.000 2.144 208 K HA -0.218 4.102 4.320 -0.001 0.000 0.209 208 K C 0.907 177.386 176.600 -0.202 0.000 1.047 208 K CA 1.884 58.114 56.287 -0.094 0.000 0.927 208 K CB -0.436 31.841 32.500 -0.371 0.000 0.716 208 K HN 0.493 nan 8.250 nan 0.000 0.454 209 Y N -0.878 119.579 120.300 0.263 0.000 2.571 209 Y HA 0.207 4.756 4.550 -0.002 0.000 0.275 209 Y C 0.044 176.167 175.900 0.371 0.000 1.179 209 Y CA -1.227 57.022 58.100 0.248 0.000 1.242 209 Y CB 0.312 38.910 38.460 0.230 0.000 1.126 209 Y HN 0.182 nan 8.280 nan 0.000 0.524 210 W N 2.277 123.772 121.300 0.324 0.000 2.471 210 W HA 0.455 5.114 4.660 -0.001 0.000 0.318 210 W C -1.680 175.047 176.519 0.347 0.000 1.034 210 W CA -1.208 56.309 57.345 0.287 0.000 1.224 210 W CB 1.149 30.735 29.460 0.210 0.000 1.335 210 W HN -0.209 nan 8.180 nan 0.000 0.452 211 L N 7.045 128.108 121.223 -0.267 0.000 2.361 211 L HA 0.088 4.427 4.340 -0.001 0.000 0.278 211 L C 0.687 177.459 176.870 -0.163 0.000 1.113 211 L CA -0.351 54.438 54.840 -0.086 0.000 0.849 211 L CB 0.865 42.891 42.059 -0.055 0.000 1.155 211 L HN 0.344 nan 8.230 nan 0.000 0.452 212 M N 4.892 124.561 119.600 0.116 0.000 3.442 212 M HA 0.170 4.649 4.480 -0.001 0.000 0.232 212 M C -0.847 175.482 176.300 0.049 0.000 1.508 212 M CA 0.203 55.554 55.300 0.084 0.000 1.647 212 M CB -0.718 31.940 32.600 0.098 0.000 1.126 212 M HN 0.244 nan 8.290 nan 0.000 0.557 213 L N 1.255 122.485 121.223 0.012 0.000 2.330 213 L HA 0.557 4.897 4.340 -0.001 0.000 0.271 213 L C 0.439 177.340 176.870 0.052 0.000 1.013 213 L CA -0.525 54.331 54.840 0.027 0.000 0.816 213 L CB 1.630 43.697 42.059 0.014 0.000 1.287 213 L HN 0.590 nan 8.230 nan 0.000 0.435 214 N N -0.300 118.428 118.700 0.046 0.000 2.478 214 N HA 0.217 4.956 4.740 -0.001 0.000 0.275 214 N C 0.025 175.571 175.510 0.060 0.000 1.221 214 N CA -0.611 52.471 53.050 0.052 0.000 0.979 214 N CB 1.281 39.790 38.487 0.036 0.000 1.202 214 N HN 0.512 nan 8.380 nan 0.000 0.564 215 E N 0.783 121.020 120.200 0.062 0.000 2.055 215 E HA -0.260 4.089 4.350 -0.001 0.000 0.209 215 E C 1.504 178.137 176.600 0.055 0.000 1.036 215 E CA 1.682 58.121 56.400 0.064 0.000 0.849 215 E CB -0.122 29.611 29.700 0.054 0.000 0.767 215 E HN 0.483 nan 8.360 nan 0.000 0.461 216 K N 0.857 121.281 120.400 0.040 0.000 2.000 216 K HA -0.213 4.106 4.320 -0.001 0.000 0.218 216 K C 2.179 178.795 176.600 0.027 0.000 1.053 216 K CA 1.856 58.161 56.287 0.030 0.000 0.946 216 K CB -0.611 31.902 32.500 0.021 0.000 0.723 216 K HN 0.261 nan 8.250 nan 0.000 0.446 217 E N 0.302 120.515 120.200 0.022 0.000 2.065 217 E HA -0.248 4.101 4.350 -0.001 0.000 0.201 217 E C 2.027 178.633 176.600 0.010 0.000 1.016 217 E CA 1.661 58.066 56.400 0.009 0.000 0.818 217 E CB -0.244 29.463 29.700 0.011 0.000 0.749 217 E HN 0.392 nan 8.360 nan 0.000 0.453 218 A N 1.214 124.067 122.820 0.055 0.000 1.873 218 A HA -0.325 3.994 4.320 -0.001 0.000 0.218 218 A C 2.101 179.757 177.584 0.120 0.000 1.193 218 A CA 1.996 54.112 52.037 0.131 0.000 0.629 218 A CB -0.744 18.363 19.000 0.177 0.000 0.826 218 A HN 0.245 nan 8.150 nan 0.000 0.447 219 Q N -1.081 118.775 119.800 0.093 0.000 2.197 219 Q HA -0.281 4.058 4.340 -0.001 0.000 0.207 219 Q C 2.258 178.281 176.000 0.038 0.000 0.984 219 Q CA 1.749 57.598 55.803 0.078 0.000 0.869 219 Q CB -0.200 28.573 28.738 0.058 0.000 0.906 219 Q HN 0.886 nan 8.270 nan 0.000 0.426 220 Q N 0.472 120.275 119.800 0.006 0.000 2.167 220 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 220 Q C 1.860 177.818 176.000 -0.070 0.000 0.970 220 Q CA 1.516 57.306 55.803 -0.022 0.000 0.855 220 Q CB 0.298 29.021 28.738 -0.024 0.000 0.911 220 Q HN 0.402 nan 8.270 nan 0.000 0.438 221 V N -2.757 117.060 119.914 -0.161 0.000 3.621 221 V HA 0.124 4.243 4.120 -0.001 0.000 0.263 221 V C 0.750 176.583 176.094 -0.435 0.000 1.272 221 V CA 0.262 62.358 62.300 -0.340 0.000 1.080 221 V CB -0.162 31.340 31.823 -0.535 0.000 0.816 221 V HN 0.297 nan 8.190 nan 0.000 0.451 222 Y N 0.159 120.478 120.300 0.031 0.000 2.664 222 Y HA 0.495 5.044 4.550 -0.001 0.000 0.278 222 Y C 1.641 177.566 175.900 0.040 0.000 1.130 222 Y CA 0.247 58.370 58.100 0.038 0.000 1.260 222 Y CB -0.318 38.159 38.460 0.027 0.000 1.369 222 Y HN 0.167 nan 8.280 nan 0.000 0.499 223 S N 0.680 116.495 115.700 0.191 0.000 3.310 223 S HA 0.067 4.536 4.470 -0.001 0.000 0.381 223 S C -0.012 174.664 174.600 0.127 0.000 0.908 223 S CA 1.009 59.283 58.200 0.123 0.000 1.333 223 S CB -1.405 61.844 63.200 0.081 0.000 0.931 223 S HN 1.274 nan 8.310 nan 0.000 0.570 224 G N 3.587 112.465 108.800 0.131 0.000 2.145 224 G HA2 0.179 4.138 3.960 -0.001 0.000 0.174 224 G HA3 0.179 4.138 3.960 -0.001 0.000 0.174 224 G C 0.207 175.156 174.900 0.083 0.000 1.726 224 G CA 0.146 45.306 45.100 0.099 0.000 1.080 224 G HN 0.519 nan 8.290 nan 0.000 0.606 225 K N 1.493 121.934 120.400 0.069 0.000 2.077 225 K HA -0.203 4.117 4.320 -0.001 0.000 0.213 225 K C 1.392 178.011 176.600 0.031 0.000 1.051 225 K CA 2.046 58.366 56.287 0.055 0.000 0.929 225 K CB -0.192 32.347 32.500 0.065 0.000 0.715 225 K HN 0.621 nan 8.250 nan 0.000 0.451 226 E N 0.717 120.941 120.200 0.040 0.000 2.208 226 E HA -0.027 4.322 4.350 -0.001 0.000 0.193 226 E C 2.064 178.685 176.600 0.035 0.000 0.988 226 E CA 0.851 57.275 56.400 0.041 0.000 0.828 226 E CB -0.125 29.602 29.700 0.045 0.000 0.763 226 E HN 0.519 nan 8.360 nan 0.000 0.478 227 A N 1.632 124.472 122.820 0.035 0.000 2.015 227 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 227 A C 2.106 179.655 177.584 -0.058 0.000 1.163 227 A CA 1.182 53.254 52.037 0.058 0.000 0.646 227 A CB -0.355 18.724 19.000 0.133 0.000 0.806 227 A HN 0.061 nan 8.150 nan 0.000 0.448 228 R N -0.216 120.103 120.500 -0.302 0.000 2.062 228 R HA -0.102 4.237 4.340 -0.001 0.000 0.226 228 R C 2.318 178.470 176.300 -0.247 0.000 1.125 228 R CA 1.959 57.580 56.100 -0.798 0.000 0.966 228 R CB -0.476 29.219 30.300 -1.009 0.000 0.861 228 R HN 0.601 nan 8.270 nan 0.000 0.433 229 T N -1.777 112.774 114.554 -0.004 0.000 2.995 229 T HA -0.084 4.266 4.350 -0.001 0.000 0.269 229 T C 1.631 176.403 174.700 0.120 0.000 1.091 229 T CA 1.121 63.305 62.100 0.141 0.000 1.128 229 T CB -0.039 68.908 68.868 0.131 0.000 0.891 229 T HN 0.378 nan 8.240 nan 0.000 0.492 230 E N 1.821 122.089 120.200 0.112 0.000 2.028 230 E HA -0.213 4.136 4.350 -0.001 0.000 0.191 230 E C 2.295 179.087 176.600 0.319 0.000 0.988 230 E CA 1.535 58.064 56.400 0.214 0.000 0.799 230 E CB -0.081 29.744 29.700 0.209 0.000 0.755 230 E HN 0.904 nan 8.360 nan 0.000 0.447 231 E N 0.577 120.932 120.200 0.258 0.000 2.110 231 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 231 E C 2.277 179.033 176.600 0.259 0.000 0.988 231 E CA 1.287 57.879 56.400 0.320 0.000 0.804 231 E CB -0.528 29.357 29.700 0.308 0.000 0.745 231 E HN 0.287 nan 8.360 nan 0.000 0.458 232 M N 1.367 121.087 119.600 0.200 0.000 2.082 232 M HA -0.250 4.229 4.480 -0.001 0.000 0.258 232 M C 2.299 178.619 176.300 0.033 0.000 1.069 232 M CA 2.383 57.794 55.300 0.185 0.000 1.102 232 M CB -0.051 32.727 32.600 0.297 0.000 1.336 232 M HN 0.075 nan 8.290 nan 0.000 0.404 233 K N -0.250 120.175 120.400 0.041 0.000 2.057 233 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 233 K C 1.289 177.785 176.600 -0.174 0.000 1.049 233 K CA 2.186 58.405 56.287 -0.113 0.000 0.931 233 K CB -0.974 31.414 32.500 -0.188 0.000 0.714 233 K HN 0.606 nan 8.250 nan 0.000 0.440 234 W N 0.577 121.938 121.300 0.101 0.000 2.518 234 W HA 0.194 4.854 4.660 -0.001 0.000 0.273 234 W C 2.356 178.983 176.519 0.179 0.000 1.247 234 W CA 0.566 58.033 57.345 0.202 0.000 1.288 234 W CB -0.042 29.581 29.460 0.273 0.000 1.107 234 W HN 0.057 nan 8.180 nan 0.000 0.586 235 R N 0.543 121.155 120.500 0.187 0.000 2.070 235 R HA -0.207 4.132 4.340 -0.001 0.000 0.233 235 R C 2.406 178.544 176.300 -0.269 0.000 1.137 235 R CA 1.860 57.964 56.100 0.006 0.000 0.945 235 R CB -0.683 29.588 30.300 -0.049 0.000 0.845 235 R HN 0.062 nan 8.270 nan 0.000 0.430 236 Q N -0.618 118.766 119.800 -0.693 0.000 2.124 236 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 236 Q C 1.804 177.773 176.000 -0.052 0.000 0.977 236 Q CA 1.800 57.252 55.803 -0.584 0.000 0.850 236 Q CB -0.271 28.194 28.738 -0.455 0.000 0.901 236 Q HN 0.523 nan 8.270 nan 0.000 0.429 237 W N 0.998 122.216 121.300 -0.137 0.000 2.363 237 W HA -0.148 4.511 4.660 -0.002 0.000 0.296 237 W C 2.147 178.718 176.519 0.087 0.000 1.212 237 W CA 2.400 59.737 57.345 -0.014 0.000 1.260 237 W CB -0.463 28.946 29.460 -0.084 0.000 1.131 237 W HN 0.212 nan 8.180 nan 0.000 0.530 238 A N 1.048 123.968 122.820 0.167 0.000 1.873 238 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 238 A C 1.420 178.863 177.584 -0.234 0.000 1.193 238 A CA 2.413 54.404 52.037 -0.077 0.000 0.629 238 A CB -1.236 17.814 19.000 0.083 0.000 0.826 238 A HN 0.501 nan 8.150 nan 0.000 0.447 239 D N -2.022 118.334 120.400 -0.073 0.000 2.349 239 D HA 0.105 4.744 4.640 -0.001 0.000 0.214 239 D C 0.345 176.569 176.300 -0.127 0.000 1.063 239 D CA 0.373 54.333 54.000 -0.066 0.000 0.847 239 D CB 0.152 41.081 40.800 0.215 0.000 0.933 239 D HN 0.277 nan 8.370 nan 0.000 0.513 240 D N -1.215 119.121 120.400 -0.106 0.000 2.417 240 D HA 0.072 4.711 4.640 -0.001 0.000 0.207 240 D C 0.621 176.958 176.300 0.061 0.000 1.075 240 D CA 0.157 54.170 54.000 0.021 0.000 0.851 240 D CB 0.420 41.309 40.800 0.149 0.000 0.976 240 D HN 0.390 nan 8.370 nan 0.000 0.505 241 W N 0.048 121.077 121.300 -0.451 0.000 4.654 241 W HA 0.133 4.792 4.660 -0.001 0.000 0.196 241 W C 1.326 177.495 176.519 -0.583 0.000 0.957 241 W CA -0.156 56.922 57.345 -0.445 0.000 2.022 241 W CB -0.242 28.901 29.460 -0.529 0.000 0.791 241 W HN -0.269 nan 8.180 nan 0.000 0.953 242 L N 2.004 122.607 121.223 -1.034 0.000 2.013 242 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 242 L C 2.570 179.023 176.870 -0.696 0.000 1.073 242 L CA 2.484 56.751 54.840 -0.954 0.000 0.753 242 L CB -0.967 40.575 42.059 -0.862 0.000 0.890 242 L HN 0.049 nan 8.230 nan 0.000 0.432 243 V N -2.484 117.052 119.914 -0.629 0.000 2.490 243 V HA -0.279 3.841 4.120 -0.001 0.000 0.250 243 V C 2.313 178.123 176.094 -0.473 0.000 1.061 243 V CA 1.634 63.618 62.300 -0.528 0.000 1.064 243 V CB -1.110 30.388 31.823 -0.542 0.000 0.670 243 V HN 0.486 nan 8.190 nan 0.000 0.461 244 H N 0.279 119.050 119.070 -0.499 0.000 2.561 244 H HA 0.171 4.726 4.556 -0.001 0.000 0.278 244 H C 1.886 176.880 175.328 -0.557 0.000 1.014 244 H CA 1.390 57.083 56.048 -0.592 0.000 1.211 244 H CB -0.187 29.041 29.762 -0.891 0.000 1.365 244 H HN 0.467 nan 8.280 nan 0.000 0.594 245 L N -0.494 120.427 121.223 -0.503 0.000 2.567 245 L HA 0.079 4.419 4.340 -0.001 0.000 0.225 245 L C 1.926 178.648 176.870 -0.248 0.000 1.119 245 L CA 0.049 54.634 54.840 -0.426 0.000 0.871 245 L CB 0.140 41.884 42.059 -0.525 0.000 1.036 245 L HN 0.134 nan 8.230 nan 0.000 0.459 246 I N -0.797 119.645 120.570 -0.213 0.000 2.130 246 I HA -0.219 3.951 4.170 -0.001 0.000 0.234 246 I C 2.568 178.649 176.117 -0.061 0.000 1.067 246 I CA 1.018 62.237 61.300 -0.135 0.000 1.339 246 I CB -0.328 37.590 38.000 -0.137 0.000 1.073 246 I HN 0.094 nan 8.210 nan 0.000 0.405 247 S N 1.546 117.260 115.700 0.023 0.000 2.369 247 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 247 S C -0.436 174.276 174.600 0.186 0.000 1.043 247 S CA 2.113 60.442 58.200 0.216 0.000 1.074 247 S CB -1.664 61.675 63.200 0.232 0.000 0.962 247 S HN 0.374 nan 8.310 nan 0.000 0.433 248 P HA -0.099 nan 4.420 nan 0.000 0.221 248 P C 0.763 178.073 177.300 0.016 0.000 1.145 248 P CA 1.067 64.193 63.100 0.043 0.000 0.795 248 P CB -0.103 31.593 31.700 -0.007 0.000 0.775 249 N N -0.282 118.400 118.700 -0.029 0.000 2.368 249 N HA -0.029 4.710 4.740 -0.001 0.000 0.178 249 N C 1.640 177.109 175.510 -0.068 0.000 1.021 249 N CA 1.154 54.166 53.050 -0.062 0.000 0.875 249 N CB -0.007 38.418 38.487 -0.103 0.000 1.020 249 N HN 0.097 nan 8.380 nan 0.000 0.433 250 V N -2.033 117.804 119.914 -0.129 0.000 3.623 250 V HA 0.137 4.256 4.120 -0.001 0.000 0.271 250 V C 0.242 176.102 176.094 -0.388 0.000 1.248 250 V CA 0.758 62.895 62.300 -0.272 0.000 1.156 250 V CB -0.796 30.790 31.823 -0.395 0.000 0.870 250 V HN 0.103 nan 8.190 nan 0.000 0.453 251 Y N 0.535 120.879 120.300 0.075 0.000 2.738 251 Y HA 0.377 4.926 4.550 -0.001 0.000 0.249 251 Y C 1.979 177.987 175.900 0.180 0.000 1.157 251 Y CA -0.470 57.715 58.100 0.142 0.000 1.189 251 Y CB 0.159 38.699 38.460 0.133 0.000 1.262 251 Y HN 0.290 nan 8.280 nan 0.000 0.554 252 R N -0.964 119.666 120.500 0.216 0.000 2.235 252 R HA 0.076 4.415 4.340 -0.001 0.000 0.213 252 R C 0.015 176.512 176.300 0.329 0.000 1.059 252 R CA 1.094 57.305 56.100 0.185 0.000 0.997 252 R CB 0.050 30.398 30.300 0.080 0.000 0.884 252 R HN -0.001 nan 8.270 nan 0.000 0.462 253 T N 0.962 115.708 114.554 0.320 0.000 2.912 253 T HA 0.277 4.627 4.350 -0.001 0.000 0.299 253 T C -2.273 172.464 174.700 0.062 0.000 1.052 253 T CA -2.298 59.936 62.100 0.225 0.000 0.996 253 T CB 2.090 71.019 68.868 0.102 0.000 1.070 253 T HN -0.120 nan 8.240 nan 0.000 0.465 254 P HA -0.124 nan 4.420 nan 0.000 0.217 254 P C 1.341 178.590 177.300 -0.086 0.000 1.148 254 P CA 1.428 64.324 63.100 -0.340 0.000 0.834 254 P CB 0.097 31.530 31.700 -0.445 0.000 0.783 255 T N 0.447 114.976 114.554 -0.042 0.000 2.668 255 T HA -0.115 4.234 4.350 -0.001 0.000 0.262 255 T C 1.797 176.508 174.700 0.019 0.000 1.045 255 T CA 1.423 63.521 62.100 -0.004 0.000 1.152 255 T CB -0.609 68.257 68.868 -0.002 0.000 0.864 255 T HN 0.322 nan 8.240 nan 0.000 0.419 256 E N 1.237 121.453 120.200 0.027 0.000 2.085 256 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 256 E C 2.530 179.158 176.600 0.047 0.000 0.994 256 E CA 1.025 57.434 56.400 0.015 0.000 0.801 256 E CB -0.271 29.434 29.700 0.009 0.000 0.743 256 E HN 0.459 nan 8.360 nan 0.000 0.453 257 A N 1.448 124.363 122.820 0.158 0.000 1.873 257 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 257 A C 2.244 179.994 177.584 0.277 0.000 1.193 257 A CA 1.349 53.611 52.037 0.374 0.000 0.629 257 A CB -0.801 18.442 19.000 0.406 0.000 0.826 257 A HN 0.146 nan 8.150 nan 0.000 0.447 258 L N -0.892 120.407 121.223 0.126 0.000 2.017 258 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 258 L C 3.137 180.044 176.870 0.062 0.000 1.073 258 L CA 1.102 55.976 54.840 0.056 0.000 0.745 258 L CB -0.559 41.507 42.059 0.012 0.000 0.894 258 L HN 0.459 nan 8.230 nan 0.000 0.432 259 A N -0.696 122.151 122.820 0.044 0.000 1.908 259 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 259 A C 2.490 180.102 177.584 0.046 0.000 1.181 259 A CA 2.328 54.376 52.037 0.019 0.000 0.627 259 A CB -0.626 18.363 19.000 -0.019 0.000 0.818 259 A HN 0.416 nan 8.150 nan 0.000 0.445 260 S N -1.510 114.216 115.700 0.044 0.000 2.357 260 S HA -0.036 4.433 4.470 -0.001 0.000 0.221 260 S C 1.593 176.268 174.600 0.126 0.000 1.031 260 S CA 1.168 59.395 58.200 0.046 0.000 0.982 260 S CB -0.460 62.561 63.200 -0.298 0.000 0.853 260 S HN 0.534 nan 8.310 nan 0.000 0.458 261 F N 1.948 121.966 119.950 0.113 0.000 2.502 261 F HA -0.024 4.502 4.527 -0.002 0.000 0.298 261 F C 1.934 177.681 175.800 -0.089 0.000 1.111 261 F CA 0.680 58.702 58.000 0.036 0.000 1.445 261 F CB -0.143 38.865 39.000 0.013 0.000 1.081 261 F HN 0.163 nan 8.300 nan 0.000 0.558 262 D N -1.153 119.303 120.400 0.093 0.000 2.103 262 D HA -0.269 4.370 4.640 -0.001 0.000 0.199 262 D C 2.062 178.380 176.300 0.030 0.000 0.978 262 D CA 1.120 55.128 54.000 0.012 0.000 0.829 262 D CB -0.388 40.419 40.800 0.011 0.000 0.981 262 D HN 0.339 nan 8.370 nan 0.000 0.464 263 Y N 0.489 120.741 120.300 -0.080 0.000 2.497 263 Y HA -0.007 4.542 4.550 -0.001 0.000 0.292 263 Y C 1.499 177.336 175.900 -0.105 0.000 1.137 263 Y CA 0.811 58.860 58.100 -0.086 0.000 1.285 263 Y CB -0.065 38.338 38.460 -0.094 0.000 0.991 263 Y HN 0.032 nan 8.280 nan 0.000 0.556 264 I N -1.229 119.164 120.570 -0.295 0.000 2.296 264 I HA -0.152 4.017 4.170 -0.001 0.000 0.242 264 I C 2.338 178.321 176.117 -0.224 0.000 1.087 264 I CA 0.875 61.926 61.300 -0.416 0.000 1.393 264 I CB -1.371 36.223 38.000 -0.677 0.000 1.093 264 I HN 0.091 nan 8.210 nan 0.000 0.421 265 V N 1.174 120.914 119.914 -0.289 0.000 2.295 265 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 265 V C 2.744 178.813 176.094 -0.041 0.000 1.049 265 V CA 1.674 63.775 62.300 -0.332 0.000 1.024 265 V CB -0.724 30.841 31.823 -0.430 0.000 0.648 265 V HN 0.264 nan 8.190 nan 0.000 0.447 266 R N 0.187 120.661 120.500 -0.044 0.000 2.082 266 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 266 R C 2.276 178.589 176.300 0.021 0.000 1.136 266 R CA 1.715 57.821 56.100 0.010 0.000 0.935 266 R CB -0.742 29.575 30.300 0.030 0.000 0.842 266 R HN 0.527 nan 8.270 nan 0.000 0.430 267 E N -0.508 119.673 120.200 -0.033 0.000 2.017 267 E HA -0.020 4.329 4.350 -0.001 0.000 0.193 267 E C 1.073 177.679 176.600 0.010 0.000 0.997 267 E CA 1.517 57.886 56.400 -0.050 0.000 0.804 267 E CB -0.676 28.887 29.700 -0.228 0.000 0.757 267 E HN 0.364 nan 8.360 nan 0.000 0.448 268 G N -0.194 108.636 108.800 0.049 0.000 2.486 268 G HA2 0.046 4.005 3.960 -0.001 0.000 0.272 268 G HA3 0.046 4.005 3.960 -0.001 0.000 0.272 268 G C -0.657 174.341 174.900 0.163 0.000 1.426 268 G CA -0.418 44.755 45.100 0.121 0.000 1.058 268 G HN 0.141 nan 8.290 nan 0.000 0.531 269 K N -0.073 120.376 120.400 0.083 0.000 2.354 269 K HA 0.457 4.777 4.320 -0.001 0.000 0.257 269 K C -1.604 174.944 176.600 -0.086 0.000 1.062 269 K CA -0.341 55.968 56.287 0.037 0.000 0.971 269 K CB 0.110 32.611 32.500 0.003 0.000 1.305 269 K HN 0.202 nan 8.250 nan 0.000 0.449 270 F N 1.135 121.106 119.950 0.035 0.000 2.556 270 F HA 0.374 4.900 4.527 -0.002 0.000 0.314 270 F C 0.937 176.760 175.800 0.038 0.000 1.106 270 F CA -0.672 57.352 58.000 0.039 0.000 0.911 270 F CB 1.915 40.939 39.000 0.040 0.000 1.190 270 F HN 0.532 nan 8.300 nan 0.000 0.448 271 G N 0.778 109.707 108.800 0.215 0.000 2.699 271 G HA2 0.329 4.288 3.960 -0.001 0.000 0.246 271 G HA3 0.329 4.288 3.960 -0.001 0.000 0.246 271 G C 0.904 175.890 174.900 0.143 0.000 1.219 271 G CA 0.035 45.219 45.100 0.140 0.000 0.866 271 G HN 0.947 nan 8.290 nan 0.000 0.572 272 A N 0.266 123.144 122.820 0.097 0.000 1.940 272 A HA -0.045 4.274 4.320 -0.001 0.000 0.219 272 A C 2.479 180.108 177.584 0.076 0.000 1.176 272 A CA 2.221 54.305 52.037 0.078 0.000 0.631 272 A CB -0.645 18.390 19.000 0.058 0.000 0.814 272 A HN 0.979 nan 8.150 nan 0.000 0.446 273 V N 0.935 120.896 119.914 0.079 0.000 2.331 273 V HA -0.162 3.957 4.120 -0.001 0.000 0.242 273 V C 2.291 178.440 176.094 0.091 0.000 1.034 273 V CA 2.144 64.488 62.300 0.073 0.000 1.027 273 V CB -0.570 31.290 31.823 0.062 0.000 0.667 273 V HN 0.858 nan 8.190 nan 0.000 0.457 274 E N -0.147 120.130 120.200 0.130 0.000 2.510 274 E HA -0.013 4.336 4.350 -0.001 0.000 0.202 274 E C 1.781 178.503 176.600 0.205 0.000 1.072 274 E CA 1.099 57.611 56.400 0.186 0.000 0.883 274 E CB -0.365 29.478 29.700 0.239 0.000 0.818 274 E HN 0.605 nan 8.360 nan 0.000 0.548 275 G N 1.372 110.239 108.800 0.111 0.000 2.524 275 G HA2 0.047 4.006 3.960 -0.001 0.000 0.210 275 G HA3 0.047 4.006 3.960 -0.001 0.000 0.210 275 G C 1.712 176.561 174.900 -0.085 0.000 1.187 275 G CA 0.411 45.473 45.100 -0.064 0.000 0.825 275 G HN 0.356 nan 8.290 nan 0.000 0.558 276 A N 0.431 123.255 122.820 0.007 0.000 1.892 276 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 276 A C 2.597 180.237 177.584 0.094 0.000 1.188 276 A CA 2.220 54.292 52.037 0.058 0.000 0.631 276 A CB -0.857 18.195 19.000 0.086 0.000 0.822 276 A HN 0.281 nan 8.150 nan 0.000 0.447 277 V N -0.213 119.742 119.914 0.069 0.000 2.237 277 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 277 V C 3.075 179.169 176.094 0.000 0.000 1.046 277 V CA 2.049 64.391 62.300 0.070 0.000 1.007 277 V CB -1.452 30.403 31.823 0.053 0.000 0.638 277 V HN 0.639 nan 8.190 nan 0.000 0.445 278 A N -0.308 122.483 122.820 -0.048 0.000 1.997 278 A HA -0.341 3.978 4.320 -0.001 0.000 0.221 278 A C 2.333 179.726 177.584 -0.318 0.000 1.172 278 A CA 2.478 54.432 52.037 -0.137 0.000 0.645 278 A CB -0.615 18.322 19.000 -0.105 0.000 0.813 278 A HN 0.582 nan 8.150 nan 0.000 0.454 279 K N -1.684 118.545 120.400 -0.285 0.000 2.026 279 K HA -0.198 4.122 4.320 -0.001 0.000 0.208 279 K C 1.792 178.015 176.600 -0.629 0.000 1.048 279 K CA 1.980 58.023 56.287 -0.406 0.000 0.929 279 K CB -0.314 31.863 32.500 -0.537 0.000 0.713 279 K HN 0.553 nan 8.250 nan 0.000 0.439 280 Y N 0.015 120.215 120.300 -0.166 0.000 2.231 280 Y HA -0.042 4.508 4.550 -0.001 0.000 0.294 280 Y C 2.440 178.211 175.900 -0.215 0.000 1.120 280 Y CA 0.713 58.720 58.100 -0.155 0.000 1.141 280 Y CB -0.167 38.235 38.460 -0.096 0.000 1.022 280 Y HN -0.012 nan 8.280 nan 0.000 0.523 281 M N -0.269 119.272 119.600 -0.099 0.000 2.117 281 M HA -0.118 4.361 4.480 -0.001 0.000 0.262 281 M C 2.418 178.512 176.300 -0.343 0.000 1.065 281 M CA 1.636 56.847 55.300 -0.148 0.000 1.114 281 M CB -1.716 30.823 32.600 -0.101 0.000 1.361 281 M HN 0.428 nan 8.290 nan 0.000 0.408 282 G N -0.007 108.384 108.800 -0.681 0.000 2.459 282 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.217 282 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.217 282 G C 1.660 175.832 174.900 -1.214 0.000 1.183 282 G CA 1.375 45.594 45.100 -1.468 0.000 0.776 282 G HN 0.543 nan 8.290 nan 0.000 0.552 283 A N 1.079 123.397 122.820 -0.835 0.000 1.902 283 A HA 0.245 4.564 4.320 -0.001 0.000 0.217 283 A C 2.816 180.337 177.584 -0.105 0.000 1.181 283 A CA 2.357 54.262 52.037 -0.220 0.000 0.623 283 A CB -0.800 18.161 19.000 -0.065 0.000 0.818 283 A HN 0.810 nan 8.150 nan 0.000 0.443 284 A N -0.004 122.739 122.820 -0.127 0.000 1.845 284 A HA 0.142 4.461 4.320 -0.001 0.000 0.215 284 A C 2.568 180.138 177.584 -0.023 0.000 1.195 284 A CA 2.367 54.390 52.037 -0.023 0.000 0.616 284 A CB -1.286 17.697 19.000 -0.029 0.000 0.832 284 A HN 1.115 nan 8.150 nan 0.000 0.443 285 A N -0.864 121.884 122.820 -0.120 0.000 1.859 285 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 285 A C 2.162 179.671 177.584 -0.125 0.000 1.198 285 A CA 2.478 54.449 52.037 -0.110 0.000 0.629 285 A CB -0.608 18.308 19.000 -0.139 0.000 0.830 285 A HN 0.421 nan 8.150 nan 0.000 0.446 286 M N -1.864 117.603 119.600 -0.221 0.000 2.202 286 M HA -0.122 4.357 4.480 -0.001 0.000 0.262 286 M C 2.048 178.190 176.300 -0.263 0.000 1.063 286 M CA 1.285 56.354 55.300 -0.385 0.000 1.097 286 M CB -1.613 30.456 32.600 -0.885 0.000 1.382 286 M HN 0.674 nan 8.290 nan 0.000 0.413 287 Y N 0.745 120.944 120.300 -0.170 0.000 2.145 287 Y HA -0.221 4.328 4.550 -0.001 0.000 0.286 287 Y C 2.083 177.970 175.900 -0.021 0.000 1.145 287 Y CA 1.694 59.783 58.100 -0.019 0.000 1.148 287 Y CB -0.148 38.324 38.460 0.020 0.000 0.981 287 Y HN 0.109 nan 8.280 nan 0.000 0.507 288 L N -0.236 120.928 121.223 -0.098 0.000 2.027 288 L HA -0.212 4.128 4.340 -0.001 0.000 0.206 288 L C 2.431 179.209 176.870 -0.153 0.000 1.074 288 L CA 1.376 56.123 54.840 -0.155 0.000 0.745 288 L CB -0.593 41.450 42.059 -0.028 0.000 0.898 288 L HN 0.284 nan 8.230 nan 0.000 0.433 289 I N -0.580 119.921 120.570 -0.114 0.000 2.264 289 I HA -0.276 3.893 4.170 -0.001 0.000 0.248 289 I C 2.558 178.624 176.117 -0.084 0.000 1.111 289 I CA 1.078 62.324 61.300 -0.090 0.000 1.382 289 I CB -0.217 37.734 38.000 -0.081 0.000 1.060 289 I HN 0.186 nan 8.210 nan 0.000 0.418 290 S N 0.347 115.984 115.700 -0.106 0.000 2.419 290 S HA -0.118 4.351 4.470 -0.001 0.000 0.233 290 S C 1.939 176.495 174.600 -0.074 0.000 1.016 290 S CA 0.907 59.079 58.200 -0.047 0.000 0.974 290 S CB -0.079 63.134 63.200 0.022 0.000 0.786 290 S HN 0.328 nan 8.310 nan 0.000 0.492 291 K N 1.128 121.436 120.400 -0.154 0.000 2.057 291 K HA -0.007 4.312 4.320 -0.001 0.000 0.207 291 K C 2.214 178.769 176.600 -0.075 0.000 1.049 291 K CA 1.071 57.272 56.287 -0.144 0.000 0.931 291 K CB -0.231 32.150 32.500 -0.199 0.000 0.714 291 K HN 0.120 nan 8.250 nan 0.000 0.440 292 R N 1.048 121.508 120.500 -0.066 0.000 2.075 292 R HA 0.018 4.357 4.340 -0.001 0.000 0.232 292 R C 2.401 178.685 176.300 -0.027 0.000 1.126 292 R CA 0.831 56.903 56.100 -0.046 0.000 0.963 292 R CB -0.807 29.465 30.300 -0.047 0.000 0.858 292 R HN 0.151 nan 8.270 nan 0.000 0.435 293 L N 0.531 121.756 121.223 0.003 0.000 2.042 293 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 293 L C 2.472 179.404 176.870 0.104 0.000 1.076 293 L CA 1.521 56.412 54.840 0.085 0.000 0.749 293 L CB -0.533 41.596 42.059 0.116 0.000 0.893 293 L HN 0.224 nan 8.230 nan 0.000 0.432 294 K N -0.237 120.190 120.400 0.045 0.000 2.044 294 K HA -0.244 4.075 4.320 -0.001 0.000 0.210 294 K C 2.383 179.014 176.600 0.052 0.000 1.049 294 K CA 1.981 58.293 56.287 0.042 0.000 0.927 294 K CB -0.081 32.421 32.500 0.002 0.000 0.713 294 K HN 0.156 nan 8.250 nan 0.000 0.443 295 S N 0.354 116.064 115.700 0.017 0.000 2.325 295 S HA -0.152 4.317 4.470 -0.001 0.000 0.213 295 S C 2.046 176.642 174.600 -0.008 0.000 1.031 295 S CA 1.333 59.536 58.200 0.005 0.000 0.984 295 S CB -0.349 62.841 63.200 -0.017 0.000 0.939 295 S HN 0.433 nan 8.310 nan 0.000 0.438 296 R N -0.141 120.321 120.500 -0.064 0.000 2.154 296 R HA -0.143 4.197 4.340 -0.001 0.000 0.248 296 R C 1.446 177.605 176.300 -0.235 0.000 1.155 296 R CA 1.927 57.926 56.100 -0.168 0.000 0.979 296 R CB -0.367 29.779 30.300 -0.256 0.000 0.869 296 R HN 0.553 nan 8.270 nan 0.000 0.452 297 H N -0.002 119.071 119.070 0.006 0.000 2.517 297 H HA 0.196 4.752 4.556 -0.001 0.000 0.282 297 H C -0.010 175.422 175.328 0.173 0.000 1.023 297 H CA 0.246 56.333 56.048 0.065 0.000 1.169 297 H CB 0.310 30.084 29.762 0.021 0.000 1.454 297 H HN 0.180 nan 8.280 nan 0.000 0.556 298 R N -0.143 120.467 120.500 0.182 0.000 3.422 298 R HA -0.176 4.163 4.340 -0.001 0.000 0.267 298 R C -0.762 175.675 176.300 0.229 0.000 1.074 298 R CA 0.013 56.214 56.100 0.167 0.000 0.718 298 R CB -2.007 28.376 30.300 0.139 0.000 1.157 298 R HN 0.022 nan 8.270 nan 0.000 0.440 299 L N 1.175 122.524 121.223 0.209 0.000 2.399 299 L HA 0.184 4.523 4.340 -0.001 0.000 0.266 299 L C 1.270 178.214 176.870 0.122 0.000 1.114 299 L CA 0.190 55.148 54.840 0.197 0.000 0.804 299 L CB 0.979 43.108 42.059 0.116 0.000 1.146 299 L HN 0.109 nan 8.230 nan 0.000 0.451 300 Q N 0.656 120.526 119.800 0.116 0.000 2.524 300 Q HA -0.077 4.263 4.340 -0.001 0.000 0.246 300 Q C 0.405 176.433 176.000 0.047 0.000 1.063 300 Q CA 0.149 55.998 55.803 0.076 0.000 0.945 300 Q CB 0.415 29.197 28.738 0.072 0.000 1.292 300 Q HN 0.614 nan 8.270 nan 0.000 0.518 301 D N 0.708 121.131 120.400 0.038 0.000 2.097 301 D HA -0.184 4.455 4.640 -0.001 0.000 0.195 301 D C 0.452 176.762 176.300 0.016 0.000 0.989 301 D CA 1.008 55.023 54.000 0.026 0.000 0.827 301 D CB 0.001 40.817 40.800 0.026 0.000 0.966 301 D HN 0.417 nan 8.370 nan 0.000 0.456 302 N N -0.119 118.589 118.700 0.015 0.000 2.968 302 N HA -0.008 4.731 4.740 -0.001 0.000 0.271 302 N C 0.667 176.152 175.510 -0.042 0.000 1.174 302 N CA -0.065 52.983 53.050 -0.005 0.000 1.096 302 N CB 0.307 38.799 38.487 0.008 0.000 1.403 302 N HN -0.061 nan 8.380 nan 0.000 0.522 303 V N 2.007 121.894 119.914 -0.045 0.000 2.495 303 V HA -0.325 3.794 4.120 -0.001 0.000 0.260 303 V C 2.386 178.378 176.094 -0.170 0.000 1.097 303 V CA 1.633 63.888 62.300 -0.075 0.000 1.105 303 V CB -0.528 31.260 31.823 -0.058 0.000 0.678 303 V HN 0.539 nan 8.190 nan 0.000 0.469 304 R N -0.034 120.316 120.500 -0.250 0.000 2.092 304 R HA -0.088 4.251 4.340 -0.001 0.000 0.231 304 R C 2.221 178.039 176.300 -0.804 0.000 1.119 304 R CA 1.149 56.912 56.100 -0.562 0.000 0.970 304 R CB -0.478 29.488 30.300 -0.556 0.000 0.864 304 R HN 0.503 nan 8.270 nan 0.000 0.440 305 E N 0.525 120.489 120.200 -0.392 0.000 2.153 305 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 305 E C 1.226 177.812 176.600 -0.024 0.000 0.988 305 E CA 1.060 57.370 56.400 -0.151 0.000 0.811 305 E CB -0.132 29.577 29.700 0.016 0.000 0.746 305 E HN 0.405 nan 8.360 nan 0.000 0.466 306 D N 0.517 120.906 120.400 -0.019 0.000 2.183 306 D HA -0.079 4.560 4.640 -0.001 0.000 0.203 306 D C 2.108 178.462 176.300 0.089 0.000 0.969 306 D CA 0.259 54.333 54.000 0.124 0.000 0.842 306 D CB 0.007 40.885 40.800 0.129 0.000 0.957 306 D HN 0.163 nan 8.370 nan 0.000 0.484 307 L N 0.006 121.180 121.223 -0.082 0.000 2.044 307 L HA -0.167 4.172 4.340 -0.001 0.000 0.205 307 L C 2.351 179.312 176.870 0.152 0.000 1.075 307 L CA 1.083 55.894 54.840 -0.048 0.000 0.747 307 L CB -0.271 41.688 42.059 -0.166 0.000 0.903 307 L HN 0.115 nan 8.230 nan 0.000 0.435 308 Y N 0.067 120.413 120.300 0.076 0.000 2.181 308 Y HA -0.284 4.265 4.550 -0.001 0.000 0.288 308 Y C 2.579 178.560 175.900 0.136 0.000 1.146 308 Y CA 0.883 59.033 58.100 0.084 0.000 1.164 308 Y CB -0.107 38.395 38.460 0.070 0.000 0.982 308 Y HN 0.297 nan 8.280 nan 0.000 0.515 309 E N 0.499 120.894 120.200 0.325 0.000 2.051 309 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 309 E C 2.443 179.265 176.600 0.370 0.000 0.991 309 E CA 0.894 57.474 56.400 0.299 0.000 0.799 309 E CB -0.234 29.634 29.700 0.279 0.000 0.748 309 E HN 0.439 nan 8.360 nan 0.000 0.449 310 A N 1.428 124.527 122.820 0.465 0.000 1.908 310 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 310 A C 2.368 180.301 177.584 0.582 0.000 1.181 310 A CA 1.873 54.318 52.037 0.681 0.000 0.627 310 A CB -0.722 18.628 19.000 0.583 0.000 0.818 310 A HN 0.312 nan 8.150 nan 0.000 0.445 311 A N 0.014 123.077 122.820 0.406 0.000 1.877 311 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 311 A C 1.798 179.539 177.584 0.263 0.000 1.186 311 A CA 1.839 54.079 52.037 0.339 0.000 0.620 311 A CB -0.619 18.537 19.000 0.259 0.000 0.822 311 A HN 0.462 nan 8.150 nan 0.000 0.443 312 D N -0.477 120.051 120.400 0.213 0.000 2.144 312 D HA -0.154 4.486 4.640 -0.001 0.000 0.199 312 D C 1.859 178.210 176.300 0.085 0.000 0.984 312 D CA 1.530 55.610 54.000 0.132 0.000 0.834 312 D CB -0.268 40.610 40.800 0.129 0.000 0.955 312 D HN 0.578 nan 8.370 nan 0.000 0.465 313 K N 0.061 120.555 120.400 0.156 0.000 2.063 313 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 313 K C 2.181 178.737 176.600 -0.074 0.000 1.048 313 K CA 1.127 57.482 56.287 0.113 0.000 0.928 313 K CB -0.145 32.508 32.500 0.255 0.000 0.713 313 K HN 0.275 nan 8.250 nan 0.000 0.442 314 W N 1.570 122.699 121.300 -0.285 0.000 2.378 314 W HA -0.221 4.438 4.660 -0.002 0.000 0.313 314 W C 1.729 177.906 176.519 -0.571 0.000 1.197 314 W CA 1.969 58.935 57.345 -0.631 0.000 1.304 314 W CB -0.350 28.834 29.460 -0.460 0.000 1.148 314 W HN 0.052 nan 8.180 nan 0.000 0.494 315 V N 0.848 120.469 119.914 -0.488 0.000 2.332 315 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 315 V C 2.448 178.248 176.094 -0.489 0.000 1.055 315 V CA 2.534 64.517 62.300 -0.528 0.000 1.038 315 V CB -1.967 29.767 31.823 -0.148 0.000 0.651 315 V HN 0.181 nan 8.190 nan 0.000 0.450 316 A N 0.938 123.564 122.820 -0.323 0.000 1.883 316 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 316 A C 2.552 179.922 177.584 -0.357 0.000 1.186 316 A CA 2.910 54.798 52.037 -0.248 0.000 0.624 316 A CB -1.251 17.673 19.000 -0.126 0.000 0.822 316 A HN 1.032 nan 8.150 nan 0.000 0.444 317 A N -0.615 121.887 122.820 -0.530 0.000 1.883 317 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 317 A C 2.238 179.381 177.584 -0.734 0.000 1.186 317 A CA 1.915 53.570 52.037 -0.636 0.000 0.624 317 A CB -1.046 17.250 19.000 -1.173 0.000 0.822 317 A HN 0.450 nan 8.150 nan 0.000 0.444 318 V N -0.757 118.538 119.914 -1.032 0.000 2.343 318 V HA 0.132 4.252 4.120 -0.001 0.000 0.247 318 V C 1.694 177.514 176.094 -0.457 0.000 1.051 318 V CA 1.249 63.045 62.300 -0.840 0.000 1.036 318 V CB -1.977 29.245 31.823 -1.001 0.000 0.654 318 V HN 1.361 nan 8.190 nan 0.000 0.451 319 G N 0.633 109.198 108.800 -0.392 0.000 2.760 319 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.246 319 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.246 319 G C -0.102 174.682 174.900 -0.193 0.000 1.359 319 G CA 0.110 45.065 45.100 -0.241 0.000 0.861 319 G HN 0.540 nan 8.290 nan 0.000 0.541 320 K N -0.695 119.621 120.400 -0.139 0.000 2.373 320 K HA 0.392 4.711 4.320 -0.001 0.000 0.202 320 K C 0.742 177.286 176.600 -0.094 0.000 1.025 320 K CA 0.840 57.059 56.287 -0.113 0.000 1.115 320 K CB 0.645 33.088 32.500 -0.096 0.000 0.858 320 K HN 0.296 nan 8.250 nan 0.000 0.525 321 D N 1.629 121.974 120.400 -0.093 0.000 2.340 321 D HA 0.072 4.711 4.640 -0.001 0.000 0.217 321 D C -0.286 175.975 176.300 -0.064 0.000 1.081 321 D CA 0.152 54.111 54.000 -0.069 0.000 0.842 321 D CB 0.356 41.121 40.800 -0.057 0.000 0.934 321 D HN 0.380 nan 8.370 nan 0.000 0.511 322 R N -1.440 119.009 120.500 -0.086 0.000 2.629 322 R HA 0.385 4.724 4.340 -0.001 0.000 0.266 322 R C -2.695 173.528 176.300 -0.128 0.000 1.051 322 R CA -1.216 54.840 56.100 -0.073 0.000 0.895 322 R CB 0.756 31.033 30.300 -0.038 0.000 1.246 322 R HN -0.368 nan 8.270 nan 0.000 0.459 323 P HA -0.045 nan 4.420 nan 0.000 0.214 323 P C -0.571 176.376 177.300 -0.590 0.000 1.163 323 P CA 1.320 64.121 63.100 -0.499 0.000 0.883 323 P CB 0.117 31.430 31.700 -0.645 0.000 0.788 324 F N -4.043 115.977 119.950 0.117 0.000 2.654 324 F HA 0.454 4.980 4.527 -0.001 0.000 0.334 324 F C 1.674 177.507 175.800 0.056 0.000 1.078 324 F CA -1.119 57.012 58.000 0.218 0.000 0.986 324 F CB 0.035 39.174 39.000 0.231 0.000 1.362 324 F HN -0.333 nan 8.300 nan 0.000 0.498 325 M N 0.897 120.641 119.600 0.240 0.000 2.159 325 M HA -0.007 4.472 4.480 -0.001 0.000 0.263 325 M C 1.880 178.272 176.300 0.153 0.000 1.063 325 M CA 2.319 57.637 55.300 0.030 0.000 1.110 325 M CB -0.492 32.107 32.600 -0.002 0.000 1.374 325 M HN 0.877 nan 8.290 nan 0.000 0.411 326 G N -0.553 108.392 108.800 0.242 0.000 2.708 326 G HA2 0.261 4.220 3.960 -0.001 0.000 0.210 326 G HA3 0.261 4.220 3.960 -0.001 0.000 0.210 326 G C 0.947 175.957 174.900 0.184 0.000 1.141 326 G CA 0.655 45.868 45.100 0.188 0.000 0.788 326 G HN 0.836 nan 8.290 nan 0.000 0.531 327 G N -0.098 108.832 108.800 0.217 0.000 2.779 327 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.284 327 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.284 327 G C 1.111 176.161 174.900 0.251 0.000 1.326 327 G CA 0.853 46.058 45.100 0.175 0.000 0.983 327 G HN 0.449 nan 8.290 nan 0.000 0.555 328 Q N 1.028 120.941 119.800 0.189 0.000 2.020 328 Q HA 0.128 4.467 4.340 -0.001 0.000 0.202 328 Q C 1.177 177.371 176.000 0.323 0.000 0.982 328 Q CA 2.509 58.430 55.803 0.197 0.000 0.838 328 Q CB -0.196 28.611 28.738 0.115 0.000 0.899 328 Q HN 0.770 nan 8.270 nan 0.000 0.423 329 K N -0.756 119.758 120.400 0.190 0.000 2.306 329 K HA 0.557 4.876 4.320 -0.001 0.000 0.236 329 K C -2.613 173.800 176.600 -0.313 0.000 1.013 329 K CA -2.475 53.792 56.287 -0.033 0.000 0.857 329 K CB 0.047 32.572 32.500 0.043 0.000 1.214 329 K HN -0.226 nan 8.250 nan 0.000 0.449 330 P HA 0.130 nan 4.420 nan 0.000 0.275 330 P C -0.972 176.081 177.300 -0.413 0.000 1.227 330 P CA -0.461 62.152 63.100 -0.810 0.000 0.781 330 P CB 0.531 31.483 31.700 -1.248 0.000 0.906 331 N N 1.563 120.214 118.700 -0.081 0.000 2.725 331 N HA 0.227 4.967 4.740 -0.001 0.000 0.312 331 N C 0.386 175.970 175.510 0.122 0.000 1.295 331 N CA -0.744 52.340 53.050 0.056 0.000 0.914 331 N CB 0.188 38.788 38.487 0.187 0.000 1.177 331 N HN -0.061 nan 8.380 nan 0.000 0.601 332 L N 0.067 121.422 121.223 0.219 0.000 2.129 332 L HA -0.144 4.196 4.340 -0.001 0.000 0.212 332 L C 2.589 179.603 176.870 0.240 0.000 1.087 332 L CA 1.707 56.692 54.840 0.241 0.000 0.757 332 L CB -1.624 40.579 42.059 0.241 0.000 0.896 332 L HN 0.845 nan 8.230 nan 0.000 0.434 333 A N -0.916 122.075 122.820 0.284 0.000 1.873 333 A HA -0.187 4.132 4.320 -0.001 0.000 0.215 333 A C 2.060 179.814 177.584 0.284 0.000 1.186 333 A CA 1.667 53.899 52.037 0.324 0.000 0.616 333 A CB -0.537 18.737 19.000 0.456 0.000 0.823 333 A HN 0.423 nan 8.150 nan 0.000 0.442 334 D N -0.113 120.531 120.400 0.407 0.000 2.104 334 D HA -0.138 4.502 4.640 -0.001 0.000 0.194 334 D C 1.773 178.298 176.300 0.375 0.000 0.994 334 D CA 1.152 55.507 54.000 0.592 0.000 0.830 334 D CB -0.230 40.897 40.800 0.545 0.000 0.959 334 D HN 0.224 nan 8.370 nan 0.000 0.452 335 L N 1.128 122.458 121.223 0.178 0.000 2.131 335 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 335 L C 2.478 179.485 176.870 0.229 0.000 1.092 335 L CA 0.956 55.897 54.840 0.168 0.000 0.759 335 L CB -1.286 40.860 42.059 0.144 0.000 0.903 335 L HN -0.071 nan 8.230 nan 0.000 0.435 336 A N -0.965 121.969 122.820 0.190 0.000 1.855 336 A HA -0.124 4.195 4.320 -0.001 0.000 0.215 336 A C 2.398 180.035 177.584 0.089 0.000 1.191 336 A CA 1.788 53.910 52.037 0.142 0.000 0.613 336 A CB -0.880 18.211 19.000 0.151 0.000 0.829 336 A HN 0.174 nan 8.150 nan 0.000 0.442 337 V N -1.152 118.772 119.914 0.017 0.000 2.295 337 V HA -0.301 3.818 4.120 -0.001 0.000 0.246 337 V C 2.374 178.572 176.094 0.172 0.000 1.049 337 V CA 2.208 64.460 62.300 -0.081 0.000 1.024 337 V CB -1.130 30.241 31.823 -0.754 0.000 0.648 337 V HN 0.706 nan 8.190 nan 0.000 0.447 338 Y N 1.822 122.290 120.300 0.279 0.000 2.097 338 Y HA -0.192 4.357 4.550 -0.001 0.000 0.282 338 Y C 2.409 178.372 175.900 0.106 0.000 1.152 338 Y CA 2.071 60.283 58.100 0.187 0.000 1.136 338 Y CB -0.925 37.469 38.460 -0.109 0.000 0.975 338 Y HN 0.199 nan 8.280 nan 0.000 0.498 339 G N -0.237 108.583 108.800 0.033 0.000 2.469 339 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.219 339 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.219 339 G C 1.664 176.499 174.900 -0.109 0.000 1.150 339 G CA 1.598 46.663 45.100 -0.058 0.000 0.763 339 G HN 0.407 nan 8.290 nan 0.000 0.561 340 V N 0.858 120.729 119.914 -0.072 0.000 2.270 340 V HA -0.098 4.021 4.120 -0.001 0.000 0.245 340 V C 2.914 178.956 176.094 -0.088 0.000 1.043 340 V CA 1.546 63.771 62.300 -0.126 0.000 1.014 340 V CB -0.420 31.310 31.823 -0.154 0.000 0.645 340 V HN 0.356 nan 8.190 nan 0.000 0.447 341 L N -0.255 120.974 121.223 0.011 0.000 2.141 341 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 341 L C 2.698 179.647 176.870 0.132 0.000 1.094 341 L CA 1.644 56.564 54.840 0.132 0.000 0.763 341 L CB -0.687 41.580 42.059 0.346 0.000 0.908 341 L HN 0.316 nan 8.230 nan 0.000 0.437 342 R N 0.499 120.984 120.500 -0.024 0.000 2.096 342 R HA -0.182 4.157 4.340 -0.001 0.000 0.240 342 R C 2.193 178.408 176.300 -0.142 0.000 1.139 342 R CA 1.683 57.704 56.100 -0.133 0.000 0.952 342 R CB -0.425 29.657 30.300 -0.362 0.000 0.854 342 R HN 0.118 nan 8.270 nan 0.000 0.436 343 V N 1.306 121.168 119.914 -0.087 0.000 2.511 343 V HA -0.313 3.806 4.120 -0.001 0.000 0.257 343 V C 2.090 178.194 176.094 0.018 0.000 1.088 343 V CA 2.149 64.434 62.300 -0.025 0.000 1.098 343 V CB -0.344 31.445 31.823 -0.057 0.000 0.674 343 V HN 0.472 nan 8.190 nan 0.000 0.470 344 M N -1.428 118.135 119.600 -0.063 0.000 2.495 344 M HA 0.113 4.592 4.480 -0.001 0.000 0.237 344 M C 0.646 176.749 176.300 -0.328 0.000 1.131 344 M CA 0.240 55.487 55.300 -0.089 0.000 1.032 344 M CB -0.003 32.622 32.600 0.041 0.000 1.513 344 M HN 0.262 nan 8.290 nan 0.000 0.488 345 E N 1.049 120.870 120.200 -0.631 0.000 2.529 345 E HA 0.051 4.400 4.350 -0.001 0.000 0.259 345 E C 1.045 177.272 176.600 -0.623 0.000 0.966 345 E CA 0.905 56.716 56.400 -0.982 0.000 0.937 345 E CB 0.299 29.531 29.700 -0.781 0.000 0.923 345 E HN 0.536 nan 8.360 nan 0.000 0.468 346 G N 2.516 111.033 108.800 -0.471 0.000 2.234 346 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.235 346 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.235 346 G C -0.154 174.549 174.900 -0.328 0.000 0.997 346 G CA -0.279 44.584 45.100 -0.395 0.000 0.623 346 G HN 0.335 nan 8.290 nan 0.000 0.514 347 L N 1.322 122.369 121.223 -0.294 0.000 2.387 347 L HA 0.586 4.925 4.340 -0.001 0.000 0.266 347 L C 1.393 178.228 176.870 -0.059 0.000 1.059 347 L CA -0.360 54.369 54.840 -0.185 0.000 0.801 347 L CB 0.930 42.873 42.059 -0.193 0.000 1.223 347 L HN 0.011 nan 8.230 nan 0.000 0.456 348 D N 1.274 121.641 120.400 -0.056 0.000 2.104 348 D HA -0.174 4.465 4.640 -0.001 0.000 0.194 348 D C 1.891 178.181 176.300 -0.017 0.000 0.994 348 D CA 1.792 55.775 54.000 -0.028 0.000 0.830 348 D CB 0.138 40.920 40.800 -0.030 0.000 0.959 348 D HN 0.669 nan 8.370 nan 0.000 0.452 349 A N 0.178 122.983 122.820 -0.025 0.000 1.948 349 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 349 A C 2.148 179.740 177.584 0.013 0.000 1.177 349 A CA 1.277 53.301 52.037 -0.023 0.000 0.636 349 A CB -1.022 17.952 19.000 -0.044 0.000 0.815 349 A HN 0.270 nan 8.150 nan 0.000 0.449 350 F N 1.074 120.956 119.950 -0.113 0.000 2.113 350 F HA -0.156 4.370 4.527 -0.001 0.000 0.297 350 F C 1.911 177.644 175.800 -0.111 0.000 1.103 350 F CA 2.072 59.998 58.000 -0.124 0.000 1.248 350 F CB -0.167 38.737 39.000 -0.159 0.000 0.999 350 F HN 0.242 nan 8.300 nan 0.000 0.475 351 D N 0.291 120.706 120.400 0.024 0.000 2.117 351 D HA -0.181 4.458 4.640 -0.001 0.000 0.197 351 D C 1.852 178.062 176.300 -0.150 0.000 0.987 351 D CA 1.567 55.529 54.000 -0.065 0.000 0.829 351 D CB -0.593 40.208 40.800 0.002 0.000 0.961 351 D HN 0.304 nan 8.370 nan 0.000 0.460 352 D N 0.877 121.196 120.400 -0.134 0.000 2.087 352 D HA -0.137 4.502 4.640 -0.001 0.000 0.192 352 D C 2.195 178.360 176.300 -0.226 0.000 0.993 352 D CA 0.206 54.069 54.000 -0.229 0.000 0.828 352 D CB -0.567 40.171 40.800 -0.104 0.000 0.968 352 D HN 0.083 nan 8.370 nan 0.000 0.448 353 L N 0.012 121.183 121.223 -0.086 0.000 2.010 353 L HA -0.268 4.071 4.340 -0.001 0.000 0.219 353 L C 2.175 178.902 176.870 -0.238 0.000 1.077 353 L CA 1.735 56.531 54.840 -0.074 0.000 0.773 353 L CB -0.456 41.508 42.059 -0.159 0.000 0.892 353 L HN 0.103 nan 8.230 nan 0.000 0.436 354 M N -0.482 118.886 119.600 -0.387 0.000 2.159 354 M HA -0.210 4.269 4.480 -0.001 0.000 0.263 354 M C 2.083 178.285 176.300 -0.163 0.000 1.063 354 M CA 1.745 56.846 55.300 -0.331 0.000 1.110 354 M CB -0.409 31.933 32.600 -0.429 0.000 1.374 354 M HN 0.257 nan 8.290 nan 0.000 0.411 355 Q N -0.889 118.838 119.800 -0.121 0.000 2.432 355 Q HA -0.025 4.314 4.340 -0.001 0.000 0.205 355 Q C 0.485 176.562 176.000 0.129 0.000 0.945 355 Q CA 1.455 57.274 55.803 0.028 0.000 0.924 355 Q CB -0.079 28.723 28.738 0.106 0.000 1.016 355 Q HN 0.674 nan 8.270 nan 0.000 0.503 356 H N -1.996 116.848 119.070 -0.376 0.000 2.567 356 H HA 0.247 4.802 4.556 -0.001 0.000 0.267 356 H C 0.113 175.088 175.328 -0.588 0.000 1.148 356 H CA 0.642 56.359 56.048 -0.552 0.000 1.031 356 H CB 0.899 30.097 29.762 -0.940 0.000 1.691 356 H HN 0.327 nan 8.280 nan 0.000 0.588 357 T N -4.072 110.296 114.554 -0.310 0.000 3.186 357 T HA 0.032 4.381 4.350 -0.001 0.000 0.292 357 T C 0.343 174.950 174.700 -0.154 0.000 0.915 357 T CA -0.195 61.746 62.100 -0.264 0.000 0.902 357 T CB -0.221 68.600 68.868 -0.079 0.000 1.192 357 T HN 0.538 nan 8.240 nan 0.000 0.563 358 H N -0.150 118.919 119.070 -0.002 0.000 3.211 358 H HA -0.134 4.421 4.556 -0.001 0.000 0.240 358 H C 0.910 176.284 175.328 0.076 0.000 1.148 358 H CA 0.828 56.889 56.048 0.022 0.000 1.160 358 H CB -1.573 28.192 29.762 0.005 0.000 1.232 358 H HN 0.494 nan 8.280 nan 0.000 0.321 359 I N 0.527 121.217 120.570 0.201 0.000 3.603 359 I HA -0.106 4.063 4.170 -0.001 0.000 0.297 359 I C 2.284 178.627 176.117 0.376 0.000 1.269 359 I CA 0.787 62.270 61.300 0.305 0.000 1.361 359 I CB -0.122 38.066 38.000 0.313 0.000 1.063 359 I HN 0.347 nan 8.210 nan 0.000 0.448 360 Q N 1.853 121.782 119.800 0.214 0.000 2.061 360 Q HA -0.161 4.179 4.340 -0.001 0.000 0.204 360 Q C -0.702 175.454 176.000 0.260 0.000 0.984 360 Q CA 2.106 58.025 55.803 0.195 0.000 0.846 360 Q CB -0.777 28.007 28.738 0.077 0.000 0.902 360 Q HN 0.336 nan 8.270 nan 0.000 0.421 361 P HA -0.217 nan 4.420 nan 0.000 0.215 361 P C 0.863 178.274 177.300 0.184 0.000 1.157 361 P CA 1.568 64.760 63.100 0.154 0.000 0.874 361 P CB -0.658 31.102 31.700 0.101 0.000 0.790 362 W N 0.026 121.394 121.300 0.114 0.000 2.358 362 W HA -0.222 4.438 4.660 -0.001 0.000 0.303 362 W C 2.575 179.254 176.519 0.267 0.000 1.208 362 W CA 1.226 58.648 57.345 0.128 0.000 1.274 362 W CB -1.320 28.250 29.460 0.182 0.000 1.138 362 W HN -0.120 nan 8.180 nan 0.000 0.515 363 Y N 0.743 121.112 120.300 0.115 0.000 2.097 363 Y HA -0.283 4.266 4.550 -0.001 0.000 0.282 363 Y C 2.385 178.221 175.900 -0.107 0.000 1.152 363 Y CA 2.727 60.770 58.100 -0.094 0.000 1.136 363 Y CB -0.663 37.970 38.460 0.289 0.000 0.975 363 Y HN -0.084 nan 8.280 nan 0.000 0.498 364 L N -0.517 120.842 121.223 0.226 0.000 2.131 364 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 364 L C 2.571 179.420 176.870 -0.034 0.000 1.092 364 L CA 1.300 56.218 54.840 0.131 0.000 0.759 364 L CB -0.483 41.665 42.059 0.149 0.000 0.903 364 L HN 0.154 nan 8.230 nan 0.000 0.435 365 R N -0.454 119.993 120.500 -0.088 0.000 2.081 365 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 365 R C 2.238 178.551 176.300 0.021 0.000 1.131 365 R CA 1.186 57.249 56.100 -0.061 0.000 0.960 365 R CB -0.179 29.989 30.300 -0.219 0.000 0.856 365 R HN 0.114 nan 8.270 nan 0.000 0.436 366 V N 0.446 120.202 119.914 -0.264 0.000 2.379 366 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 366 V C 2.163 177.864 176.094 -0.654 0.000 1.044 366 V CA 1.960 63.932 62.300 -0.547 0.000 1.036 366 V CB -0.374 30.804 31.823 -1.075 0.000 0.664 366 V HN 0.431 nan 8.190 nan 0.000 0.453 367 E N 1.026 120.848 120.200 -0.630 0.000 2.085 367 E HA -0.292 4.057 4.350 -0.001 0.000 0.194 367 E C 2.377 178.877 176.600 -0.166 0.000 0.994 367 E CA 1.838 58.010 56.400 -0.379 0.000 0.801 367 E CB -0.140 29.507 29.700 -0.088 0.000 0.743 367 E HN 0.696 nan 8.360 nan 0.000 0.453 368 R N 0.057 120.499 120.500 -0.097 0.000 2.153 368 R HA 0.092 4.431 4.340 -0.001 0.000 0.218 368 R C 2.197 178.480 176.300 -0.028 0.000 1.072 368 R CA 1.026 57.105 56.100 -0.034 0.000 0.990 368 R CB -0.327 29.972 30.300 -0.001 0.000 0.889 368 R HN 0.125 nan 8.270 nan 0.000 0.452 369 A N 1.604 124.406 122.820 -0.031 0.000 1.972 369 A HA -0.035 4.285 4.320 -0.001 0.000 0.219 369 A C 2.119 179.726 177.584 0.039 0.000 1.169 369 A CA 1.167 53.216 52.037 0.021 0.000 0.635 369 A CB -0.376 18.597 19.000 -0.045 0.000 0.810 369 A HN 0.362 nan 8.150 nan 0.000 0.446 370 I N -0.110 120.447 120.570 -0.022 0.000 2.235 370 I HA -0.176 3.993 4.170 -0.001 0.000 0.241 370 I C 2.773 178.866 176.117 -0.040 0.000 1.085 370 I CA 1.664 62.971 61.300 0.011 0.000 1.378 370 I CB -0.846 37.127 38.000 -0.046 0.000 1.076 370 I HN 0.466 nan 8.210 nan 0.000 0.415 371 T N -1.282 113.249 114.554 -0.037 0.000 2.869 371 T HA -0.227 4.122 4.350 -0.001 0.000 0.270 371 T C 1.146 175.819 174.700 -0.046 0.000 1.082 371 T CA 1.103 63.186 62.100 -0.028 0.000 1.123 371 T CB -0.653 68.208 68.868 -0.013 0.000 0.856 371 T HN 0.373 nan 8.240 nan 0.000 0.499 372 E N 1.821 121.986 120.200 -0.057 0.000 2.424 372 E HA 0.524 4.874 4.350 -0.001 0.000 0.237 372 E C 1.082 177.608 176.600 -0.123 0.000 1.381 372 E CA -0.178 56.178 56.400 -0.073 0.000 1.587 372 E CB -0.677 28.989 29.700 -0.057 0.000 1.398 372 E HN 0.693 nan 8.360 nan 0.000 0.439 373 A N 0.000 122.745 122.820 -0.125 0.000 2.254 373 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 373 A CA 0.000 51.939 52.037 -0.164 0.000 0.836 373 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 373 A HN 0.000 nan 8.150 nan 0.000 0.486