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 2zl9_1_A DATA FIRST_RESID 123 DATA SEQUENCE KLSEEQQHII AILLDAHHKT YDPTYADFRD FRPPVRMXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXPLSM DATA SEQUENCE LPHLADLVSY SIQKVIGFAK MIPGFRDLTS DDQIVLLKSS AIEVIMLRSN DATA SEQUENCE QSFTMDDMSW DCGSQDYKYD VTDVSKAGHT LELIEPLIKF QVGLKKLNLH DATA SEQUENCE EEEHVLLMAI CIVSPDRPGV QDAKLVEAIQ DRLSNTLQTY IRCRHPPPGS DATA SEQUENCE HQLYAKMIQK LADLRSLNEE HSKQYRSLSF QPENSMKLTP LVLEVFG 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 123 K HA 0.000 nan 4.320 nan 0.000 0.191 123 K C 0.000 176.609 176.600 0.016 0.000 0.988 123 K CA 0.000 56.290 56.287 0.004 0.000 0.838 123 K CB 0.000 32.502 32.500 0.003 0.000 1.064 124 L N 1.898 123.136 121.223 0.026 0.000 2.895 124 L HA -0.206 4.137 4.340 0.006 0.000 0.661 124 L C 0.263 177.159 176.870 0.043 0.000 1.020 124 L CA 0.575 55.443 54.840 0.047 0.000 1.342 124 L CB -1.137 40.962 42.059 0.067 0.000 1.851 124 L HN 0.611 nan 8.230 nan 0.000 0.881 125 S N 1.451 117.175 115.700 0.039 0.000 2.641 125 S HA 0.166 4.639 4.470 0.006 0.000 0.251 125 S C 1.140 175.767 174.600 0.045 0.000 1.332 125 S CA -0.090 58.131 58.200 0.034 0.000 0.968 125 S CB 0.772 63.988 63.200 0.027 0.000 0.987 125 S HN 0.579 nan 8.310 nan 0.000 0.587 126 E N 0.476 120.697 120.200 0.036 0.000 2.106 126 E HA -0.143 4.210 4.350 0.006 0.000 0.192 126 E C 2.016 178.655 176.600 0.065 0.000 0.984 126 E CA 1.271 57.696 56.400 0.041 0.000 0.806 126 E CB -0.424 29.285 29.700 0.015 0.000 0.750 126 E HN 0.882 nan 8.360 nan 0.000 0.458 127 E N 1.239 121.469 120.200 0.050 0.000 2.051 127 E HA -0.203 4.150 4.350 0.006 0.000 0.192 127 E C 2.053 178.723 176.600 0.116 0.000 0.991 127 E CA 1.064 57.509 56.400 0.075 0.000 0.799 127 E CB 0.087 29.812 29.700 0.041 0.000 0.748 127 E HN 0.225 nan 8.360 nan 0.000 0.449 128 Q N -0.113 119.737 119.800 0.084 0.000 2.170 128 Q HA -0.202 4.141 4.340 0.006 0.000 0.203 128 Q C 2.234 178.290 176.000 0.095 0.000 0.976 128 Q CA 1.566 57.418 55.803 0.082 0.000 0.858 128 Q CB -0.027 28.755 28.738 0.073 0.000 0.907 128 Q HN 0.447 nan 8.270 nan 0.000 0.433 129 Q N -0.815 119.049 119.800 0.107 0.000 2.230 129 Q HA -0.163 4.180 4.340 0.006 0.000 0.202 129 Q C 1.716 177.778 176.000 0.104 0.000 0.963 129 Q CA 1.022 56.889 55.803 0.107 0.000 0.866 129 Q CB -0.059 28.741 28.738 0.102 0.000 0.931 129 Q HN 0.455 nan 8.270 nan 0.000 0.452 130 H N 1.074 120.159 119.070 0.026 0.000 2.333 130 H HA -0.031 4.529 4.556 0.005 0.000 0.302 130 H C 1.798 177.129 175.328 0.005 0.000 1.075 130 H CA 1.536 57.593 56.048 0.015 0.000 1.348 130 H CB -0.053 29.716 29.762 0.011 0.000 1.393 130 H HN 0.107 nan 8.280 nan 0.000 0.509 131 I N 0.109 120.686 120.570 0.011 0.000 2.151 131 I HA -0.300 3.873 4.170 0.006 0.000 0.243 131 I C 2.257 178.318 176.117 -0.094 0.000 1.080 131 I CA 1.631 62.897 61.300 -0.057 0.000 1.339 131 I CB -0.367 37.641 38.000 0.012 0.000 1.039 131 I HN 0.308 nan 8.210 nan 0.000 0.409 132 I N 0.831 121.372 120.570 -0.048 0.000 2.208 132 I HA -0.301 3.872 4.170 0.006 0.000 0.245 132 I C 2.813 178.883 176.117 -0.079 0.000 1.097 132 I CA 1.395 62.658 61.300 -0.061 0.000 1.363 132 I CB -0.509 37.473 38.000 -0.031 0.000 1.051 132 I HN 0.211 nan 8.210 nan 0.000 0.413 133 A N 1.045 123.814 122.820 -0.085 0.000 1.933 133 A HA -0.160 4.163 4.320 0.006 0.000 0.218 133 A C 2.227 179.724 177.584 -0.146 0.000 1.175 133 A CA 1.321 53.303 52.037 -0.093 0.000 0.628 133 A CB -0.513 18.441 19.000 -0.077 0.000 0.814 133 A HN 0.294 nan 8.150 nan 0.000 0.444 134 I N 0.012 120.442 120.570 -0.233 0.000 2.202 134 I HA -0.202 3.971 4.170 0.006 0.000 0.242 134 I C 2.465 178.484 176.117 -0.163 0.000 1.091 134 I CA 1.186 62.350 61.300 -0.226 0.000 1.368 134 I CB -1.454 36.375 38.000 -0.286 0.000 1.058 134 I HN 0.289 nan 8.210 nan 0.000 0.410 135 L N -0.171 120.965 121.223 -0.145 0.000 2.083 135 L HA -0.189 4.155 4.340 0.006 0.000 0.209 135 L C 2.632 179.509 176.870 0.011 0.000 1.083 135 L CA 1.003 55.793 54.840 -0.082 0.000 0.752 135 L CB -0.502 41.533 42.059 -0.039 0.000 0.899 135 L HN 0.205 nan 8.230 nan 0.000 0.433 136 L N -0.281 120.887 121.223 -0.091 0.000 2.027 136 L HA -0.240 4.104 4.340 0.006 0.000 0.206 136 L C 2.259 178.849 176.870 -0.467 0.000 1.074 136 L CA 1.580 56.272 54.840 -0.247 0.000 0.745 136 L CB -0.457 41.483 42.059 -0.199 0.000 0.898 136 L HN 0.298 nan 8.230 nan 0.000 0.433 137 D N -0.159 120.112 120.400 -0.215 0.000 2.117 137 D HA -0.169 4.474 4.640 0.006 0.000 0.198 137 D C 2.144 178.440 176.300 -0.008 0.000 0.982 137 D CA 1.269 55.217 54.000 -0.086 0.000 0.828 137 D CB 0.163 40.951 40.800 -0.019 0.000 0.967 137 D HN 0.248 nan 8.370 nan 0.000 0.464 138 A N -0.455 122.367 122.820 0.002 0.000 1.908 138 A HA -0.245 4.079 4.320 0.006 0.000 0.218 138 A C 2.168 179.935 177.584 0.304 0.000 1.181 138 A CA 2.138 54.222 52.037 0.078 0.000 0.627 138 A CB -1.192 17.743 19.000 -0.109 0.000 0.818 138 A HN 0.508 nan 8.150 nan 0.000 0.445 139 H N -0.757 118.465 119.070 0.253 0.000 2.357 139 H HA -0.118 4.442 4.556 0.007 0.000 0.301 139 H C 1.846 177.314 175.328 0.234 0.000 1.082 139 H CA 2.165 58.351 56.048 0.230 0.000 1.342 139 H CB -0.524 29.291 29.762 0.088 0.000 1.389 139 H HN 0.764 nan 8.280 nan 0.000 0.511 140 H N -0.291 118.822 119.070 0.070 0.000 2.421 140 H HA -0.039 4.519 4.556 0.004 0.000 0.298 140 H C 1.720 177.047 175.328 -0.002 0.000 1.087 140 H CA 0.921 56.959 56.048 -0.018 0.000 1.330 140 H CB 0.269 30.051 29.762 0.034 0.000 1.388 140 H HN 0.308 nan 8.280 nan 0.000 0.526 141 K N 0.293 120.784 120.400 0.151 0.000 2.418 141 K HA -0.016 4.307 4.320 0.006 0.000 0.195 141 K C 1.228 177.870 176.600 0.070 0.000 1.035 141 K CA 1.300 57.644 56.287 0.095 0.000 1.003 141 K CB 0.495 33.041 32.500 0.077 0.000 0.793 141 K HN 0.363 nan 8.250 nan 0.000 0.494 142 T N -3.387 111.217 114.554 0.084 0.000 3.043 142 T HA 0.092 4.446 4.350 0.006 0.000 0.272 142 T C -0.469 174.261 174.700 0.049 0.000 0.990 142 T CA -0.439 61.697 62.100 0.061 0.000 0.897 142 T CB -0.030 68.911 68.868 0.122 0.000 1.111 142 T HN 0.009 nan 8.240 nan 0.000 0.529 143 Y N 2.234 122.468 120.300 -0.110 0.000 2.349 143 Y HA 0.532 5.086 4.550 0.007 0.000 0.324 143 Y C -1.513 174.328 175.900 -0.099 0.000 1.005 143 Y CA -1.962 56.073 58.100 -0.108 0.000 1.240 143 Y CB 1.362 39.610 38.460 -0.354 0.000 1.117 143 Y HN 0.076 nan 8.280 nan 0.000 0.463 144 D N 8.346 128.668 120.400 -0.128 0.000 2.428 144 D HA 0.288 4.932 4.640 0.006 0.000 0.221 144 D C -1.872 174.194 176.300 -0.390 0.000 1.123 144 D CA -2.508 51.413 54.000 -0.130 0.000 0.869 144 D CB 1.499 42.261 40.800 -0.063 0.000 1.032 144 D HN 0.309 nan 8.370 nan 0.000 0.506 145 P HA -0.097 nan 4.420 nan 0.000 0.239 145 P C 0.894 177.731 177.300 -0.771 0.000 1.184 145 P CA 0.748 63.534 63.100 -0.524 0.000 0.760 145 P CB -0.000 31.635 31.700 -0.108 0.000 0.884 146 T N -5.626 108.619 114.554 -0.515 0.000 3.057 146 T HA -0.051 4.302 4.350 0.006 0.000 0.254 146 T C 0.863 175.425 174.700 -0.229 0.000 1.094 146 T CA -0.120 61.816 62.100 -0.274 0.000 1.088 146 T CB -1.187 67.604 68.868 -0.128 0.000 0.934 146 T HN 0.047 nan 8.240 nan 0.000 0.497 147 Y N 0.197 120.397 120.300 -0.168 0.000 3.978 147 Y HA -0.305 4.248 4.550 0.005 0.000 0.219 147 Y C 1.833 177.572 175.900 -0.269 0.000 1.153 147 Y CA -0.118 57.742 58.100 -0.401 0.000 1.718 147 Y CB -2.330 35.620 38.460 -0.850 0.000 1.541 147 Y HN 0.448 nan 8.280 nan 0.000 0.640 148 A N -0.039 122.758 122.820 -0.039 0.000 1.978 148 A HA -0.221 4.103 4.320 0.006 0.000 0.220 148 A C 1.929 179.486 177.584 -0.045 0.000 1.170 148 A CA 1.974 54.001 52.037 -0.016 0.000 0.636 148 A CB -0.279 18.715 19.000 -0.011 0.000 0.810 148 A HN 0.534 nan 8.150 nan 0.000 0.448 149 D N -0.876 119.488 120.400 -0.060 0.000 2.350 149 D HA -0.070 4.573 4.640 0.006 0.000 0.216 149 D C 1.090 177.004 176.300 -0.644 0.000 0.968 149 D CA 0.534 54.403 54.000 -0.219 0.000 0.894 149 D CB -0.373 40.334 40.800 -0.156 0.000 0.909 149 D HN 0.446 nan 8.370 nan 0.000 0.520 150 F N 1.439 120.781 119.950 -1.013 0.000 2.373 150 F HA -0.076 4.454 4.527 0.005 0.000 0.300 150 F C 2.137 177.254 175.800 -1.139 0.000 1.080 150 F CA 0.608 57.622 58.000 -1.642 0.000 1.417 150 F CB -0.373 37.796 39.000 -1.385 0.000 1.070 150 F HN -0.046 nan 8.300 nan 0.000 0.546 151 R N -0.104 120.181 120.500 -0.359 0.000 2.189 151 R HA -0.106 4.237 4.340 0.006 0.000 0.223 151 R C 1.243 177.483 176.300 -0.100 0.000 1.092 151 R CA 1.211 57.273 56.100 -0.063 0.000 0.989 151 R CB -0.394 29.924 30.300 0.030 0.000 0.876 151 R HN 0.255 nan 8.270 nan 0.000 0.457 152 D N 0.295 120.546 120.400 -0.247 0.000 2.317 152 D HA -0.026 4.618 4.640 0.006 0.000 0.211 152 D C 0.434 176.796 176.300 0.103 0.000 0.966 152 D CA 0.568 54.530 54.000 -0.062 0.000 0.876 152 D CB 0.040 40.822 40.800 -0.030 0.000 0.927 152 D HN 0.139 nan 8.370 nan 0.000 0.519 153 F N 1.264 121.161 119.950 -0.090 0.000 2.410 153 F HA 0.225 4.753 4.527 0.002 0.000 0.334 153 F C 1.461 177.296 175.800 0.059 0.000 1.134 153 F CA -1.090 56.850 58.000 -0.100 0.000 1.227 153 F CB 0.714 39.538 39.000 -0.295 0.000 1.194 153 F HN -0.523 nan 8.300 nan 0.000 0.571 154 R N 2.793 123.447 120.500 0.255 0.000 2.585 154 R HA 0.059 4.403 4.340 0.006 0.000 0.275 154 R C -2.242 174.257 176.300 0.332 0.000 1.018 154 R CA -1.300 54.926 56.100 0.210 0.000 1.072 154 R CB -0.188 30.191 30.300 0.131 0.000 0.953 154 R HN 0.275 nan 8.270 nan 0.000 0.419 155 P HA -0.024 nan 4.420 nan 0.000 0.264 155 P C -2.461 174.913 177.300 0.124 0.000 1.183 155 P CA -0.869 62.349 63.100 0.196 0.000 0.763 155 P CB 0.135 31.903 31.700 0.114 0.000 0.807 156 P HA 0.097 nan 4.420 nan 0.000 0.276 156 P C -0.697 176.596 177.300 -0.012 0.000 1.230 156 P CA -0.041 62.970 63.100 -0.148 0.000 0.776 156 P CB 0.693 32.135 31.700 -0.430 0.000 0.888 157 V N 5.394 125.334 119.914 0.042 0.000 2.349 157 V HA 0.329 4.452 4.120 0.006 0.000 0.284 157 V C 0.650 176.771 176.094 0.045 0.000 1.014 157 V CA -0.503 61.820 62.300 0.038 0.000 0.826 157 V CB 0.995 32.846 31.823 0.046 0.000 1.009 157 V HN 0.438 nan 8.190 nan 0.000 0.431 158 R N 5.226 125.745 120.500 0.032 0.000 2.471 158 R HA 0.574 4.917 4.340 0.006 0.000 0.292 158 R C -0.229 176.087 176.300 0.027 0.000 1.192 158 R CA -0.251 55.872 56.100 0.038 0.000 1.257 158 R CB 0.912 31.233 30.300 0.033 0.000 1.130 158 R HN 0.614 nan 8.270 nan 0.000 0.558 220 L N 1.111 122.340 121.223 0.011 0.000 4.496 220 L HA -0.320 4.023 4.340 0.006 0.000 0.419 220 L C 1.736 178.622 176.870 0.027 0.000 1.139 220 L CA 0.984 55.829 54.840 0.009 0.000 0.975 220 L CB -2.010 40.043 42.059 -0.009 0.000 2.099 220 L HN 0.683 nan 8.230 nan 0.000 0.818 221 S N -1.474 114.249 115.700 0.037 0.000 2.442 221 S HA -0.082 4.391 4.470 0.006 0.000 0.236 221 S C 1.502 176.146 174.600 0.073 0.000 1.007 221 S CA 1.254 59.483 58.200 0.049 0.000 0.965 221 S CB -0.042 63.186 63.200 0.046 0.000 0.773 221 S HN 0.477 nan 8.310 nan 0.000 0.504 222 M N 0.452 120.104 119.600 0.086 0.000 2.428 222 M HA 0.384 4.868 4.480 0.006 0.000 0.239 222 M C 1.493 177.860 176.300 0.111 0.000 1.121 222 M CA -0.024 55.354 55.300 0.129 0.000 1.019 222 M CB -0.583 32.109 32.600 0.153 0.000 1.485 222 M HN 0.369 nan 8.290 nan 0.000 0.484 223 L N 1.819 123.081 121.223 0.064 0.000 2.017 223 L HA -0.037 4.307 4.340 0.006 0.000 0.208 223 L C -0.855 176.032 176.870 0.028 0.000 1.073 223 L CA 2.349 57.209 54.840 0.034 0.000 0.745 223 L CB -1.695 40.369 42.059 0.008 0.000 0.894 223 L HN 0.078 nan 8.230 nan 0.000 0.432 224 P HA -0.164 nan 4.420 nan 0.000 0.215 224 P C 1.236 178.555 177.300 0.031 0.000 1.157 224 P CA 1.591 64.713 63.100 0.036 0.000 0.863 224 P CB -0.073 31.664 31.700 0.062 0.000 0.787 225 H N -0.344 118.731 119.070 0.009 0.000 2.293 225 H HA -0.035 4.525 4.556 0.007 0.000 0.300 225 H C 1.787 177.041 175.328 -0.123 0.000 1.082 225 H CA 1.537 57.595 56.048 0.017 0.000 1.308 225 H CB -0.974 28.874 29.762 0.143 0.000 1.375 225 H HN -0.072 nan 8.280 nan 0.000 0.495 226 L N -0.297 120.852 121.223 -0.122 0.000 2.141 226 L HA -0.085 4.258 4.340 0.006 0.000 0.209 226 L C 2.803 179.493 176.870 -0.300 0.000 1.094 226 L CA 0.772 55.442 54.840 -0.284 0.000 0.763 226 L CB -0.649 41.327 42.059 -0.138 0.000 0.908 226 L HN 0.423 nan 8.230 nan 0.000 0.437 227 A N 0.216 122.920 122.820 -0.192 0.000 1.877 227 A HA -0.237 4.087 4.320 0.006 0.000 0.216 227 A C 1.922 179.318 177.584 -0.314 0.000 1.186 227 A CA 2.063 54.003 52.037 -0.162 0.000 0.620 227 A CB -0.495 18.455 19.000 -0.084 0.000 0.822 227 A HN 0.327 nan 8.150 nan 0.000 0.443 228 D N -0.287 119.851 120.400 -0.438 0.000 2.144 228 D HA -0.111 4.532 4.640 0.006 0.000 0.200 228 D C 1.905 177.505 176.300 -1.166 0.000 0.978 228 D CA 0.728 54.326 54.000 -0.670 0.000 0.833 228 D CB -0.370 40.054 40.800 -0.628 0.000 0.961 228 D HN 0.392 nan 8.370 nan 0.000 0.470 229 L N 0.526 120.969 121.223 -1.300 0.000 2.017 229 L HA -0.170 4.173 4.340 0.006 0.000 0.208 229 L C 2.178 178.674 176.870 -0.624 0.000 1.073 229 L CA 1.094 55.162 54.840 -1.286 0.000 0.745 229 L CB -0.132 41.374 42.059 -0.921 0.000 0.894 229 L HN -0.061 nan 8.230 nan 0.000 0.432 230 V N -1.144 118.504 119.914 -0.444 0.000 2.427 230 V HA -0.261 3.863 4.120 0.006 0.000 0.248 230 V C 2.707 178.641 176.094 -0.265 0.000 1.051 230 V CA 1.831 63.977 62.300 -0.258 0.000 1.048 230 V CB -0.155 31.584 31.823 -0.140 0.000 0.666 230 V HN 0.469 nan 8.190 nan 0.000 0.456 231 S N -1.247 114.266 115.700 -0.312 0.000 2.368 231 S HA -0.237 4.236 4.470 0.006 0.000 0.224 231 S C 1.982 176.467 174.600 -0.192 0.000 1.029 231 S CA 1.817 59.855 58.200 -0.269 0.000 0.988 231 S CB -0.399 62.654 63.200 -0.246 0.000 0.838 231 S HN 0.698 nan 8.310 nan 0.000 0.462 232 Y N 1.914 122.002 120.300 -0.354 0.000 2.145 232 Y HA -0.095 4.458 4.550 0.005 0.000 0.286 232 Y C 2.518 178.333 175.900 -0.143 0.000 1.145 232 Y CA 2.011 59.982 58.100 -0.215 0.000 1.148 232 Y CB -0.715 37.609 38.460 -0.227 0.000 0.981 232 Y HN 0.253 nan 8.280 nan 0.000 0.507 233 S N 0.578 116.250 115.700 -0.047 0.000 2.382 233 S HA -0.162 4.311 4.470 0.006 0.000 0.228 233 S C 1.996 176.517 174.600 -0.133 0.000 1.027 233 S CA 1.570 59.727 58.200 -0.072 0.000 0.991 233 S CB -0.460 62.730 63.200 -0.016 0.000 0.823 233 S HN 0.501 nan 8.310 nan 0.000 0.469 234 I N 1.601 122.073 120.570 -0.164 0.000 2.226 234 I HA -0.239 3.934 4.170 0.006 0.000 0.245 234 I C 2.667 178.693 176.117 -0.152 0.000 1.100 234 I CA 1.191 62.393 61.300 -0.163 0.000 1.374 234 I CB -0.403 37.450 38.000 -0.244 0.000 1.057 234 I HN 0.335 nan 8.210 nan 0.000 0.413 235 Q N 0.543 120.230 119.800 -0.187 0.000 2.096 235 Q HA -0.213 4.130 4.340 0.006 0.000 0.204 235 Q C 2.203 178.097 176.000 -0.177 0.000 0.982 235 Q CA 1.210 56.907 55.803 -0.177 0.000 0.850 235 Q CB -0.056 28.561 28.738 -0.202 0.000 0.901 235 Q HN 0.373 nan 8.270 nan 0.000 0.422 236 K N 0.167 120.421 120.400 -0.242 0.000 2.057 236 K HA -0.062 4.262 4.320 0.006 0.000 0.206 236 K C 2.132 178.711 176.600 -0.035 0.000 1.050 236 K CA 0.759 56.945 56.287 -0.169 0.000 0.935 236 K CB -0.547 31.816 32.500 -0.228 0.000 0.715 236 K HN 0.081 nan 8.250 nan 0.000 0.439 237 V N 1.935 121.827 119.914 -0.037 0.000 2.407 237 V HA -0.210 3.914 4.120 0.006 0.000 0.248 237 V C 2.335 178.446 176.094 0.028 0.000 1.055 237 V CA 1.387 63.697 62.300 0.017 0.000 1.049 237 V CB -0.415 31.400 31.823 -0.014 0.000 0.662 237 V HN 0.189 nan 8.190 nan 0.000 0.455 238 I N 0.593 121.146 120.570 -0.028 0.000 2.252 238 I HA -0.151 4.023 4.170 0.006 0.000 0.245 238 I C 2.582 178.670 176.117 -0.049 0.000 1.102 238 I CA 1.674 62.946 61.300 -0.047 0.000 1.385 238 I CB -0.859 37.115 38.000 -0.043 0.000 1.064 238 I HN 0.404 nan 8.210 nan 0.000 0.414 239 G N 0.480 109.267 108.800 -0.020 0.000 2.422 239 G HA2 -0.304 3.659 3.960 0.006 0.000 0.218 239 G HA3 -0.304 3.659 3.960 0.006 0.000 0.218 239 G C 1.591 176.497 174.900 0.011 0.000 1.146 239 G CA 0.452 45.546 45.100 -0.010 0.000 0.769 239 G HN 0.341 nan 8.290 nan 0.000 0.547 240 F N 2.365 122.259 119.950 -0.093 0.000 2.084 240 F HA 0.133 4.662 4.527 0.003 0.000 0.296 240 F C 2.779 178.470 175.800 -0.180 0.000 1.111 240 F CA 1.364 59.312 58.000 -0.086 0.000 1.224 240 F CB -0.393 38.586 39.000 -0.036 0.000 0.991 240 F HN 0.213 nan 8.300 nan 0.000 0.471 241 A N 0.704 123.397 122.820 -0.212 0.000 1.908 241 A HA -0.242 4.082 4.320 0.006 0.000 0.218 241 A C 2.231 179.308 177.584 -0.844 0.000 1.181 241 A CA 1.972 53.623 52.037 -0.643 0.000 0.627 241 A CB -0.795 17.789 19.000 -0.694 0.000 0.818 241 A HN 0.493 nan 8.150 nan 0.000 0.445 242 K N -0.984 119.153 120.400 -0.437 0.000 2.280 242 K HA -0.028 4.295 4.320 0.006 0.000 0.202 242 K C 1.477 178.010 176.600 -0.111 0.000 1.047 242 K CA 1.374 57.577 56.287 -0.141 0.000 0.942 242 K CB -0.227 32.261 32.500 -0.020 0.000 0.739 242 K HN 0.556 nan 8.250 nan 0.000 0.457 243 M N 0.710 120.164 119.600 -0.242 0.000 2.495 243 M HA 0.127 4.611 4.480 0.006 0.000 0.237 243 M C 0.181 176.316 176.300 -0.274 0.000 1.131 243 M CA 0.126 55.296 55.300 -0.217 0.000 1.032 243 M CB 0.237 32.704 32.600 -0.221 0.000 1.513 243 M HN -0.036 nan 8.290 nan 0.000 0.488 244 I N 2.732 123.099 120.570 -0.338 0.000 2.505 244 I HA 0.088 4.262 4.170 0.006 0.000 0.287 244 I C -1.998 174.083 176.117 -0.059 0.000 1.104 244 I CA -1.824 59.316 61.300 -0.267 0.000 1.387 244 I CB 0.084 37.918 38.000 -0.277 0.000 1.404 244 I HN -0.217 nan 8.210 nan 0.000 0.528 245 P HA -0.063 nan 4.420 nan 0.000 0.256 245 P C 0.870 178.197 177.300 0.045 0.000 1.173 245 P CA 0.974 64.079 63.100 0.008 0.000 0.768 245 P CB 0.351 32.057 31.700 0.011 0.000 0.758 246 G N 3.034 111.868 108.800 0.058 0.000 2.234 246 G HA2 -0.376 3.587 3.960 0.006 0.000 0.235 246 G HA3 -0.376 3.587 3.960 0.006 0.000 0.235 246 G C 0.856 175.795 174.900 0.065 0.000 0.997 246 G CA 0.134 45.264 45.100 0.050 0.000 0.623 246 G HN 0.490 nan 8.290 nan 0.000 0.514 247 F N 2.942 122.868 119.950 -0.041 0.000 2.161 247 F HA -0.068 4.460 4.527 0.003 0.000 0.300 247 F C 2.790 178.571 175.800 -0.031 0.000 1.089 247 F CA 2.357 60.333 58.000 -0.040 0.000 1.282 247 F CB -0.107 38.857 39.000 -0.060 0.000 1.010 247 F HN 0.399 nan 8.300 nan 0.000 0.485 248 R N -0.232 120.310 120.500 0.070 0.000 2.148 248 R HA -0.119 4.225 4.340 0.006 0.000 0.227 248 R C 1.187 177.436 176.300 -0.084 0.000 1.103 248 R CA 1.678 57.774 56.100 -0.007 0.000 0.983 248 R CB -0.976 29.352 30.300 0.046 0.000 0.874 248 R HN 0.215 nan 8.270 nan 0.000 0.451 249 D N 1.100 121.453 120.400 -0.078 0.000 2.347 249 D HA 0.052 4.696 4.640 0.006 0.000 0.215 249 D C 0.771 177.000 176.300 -0.118 0.000 0.976 249 D CA 0.471 54.426 54.000 -0.075 0.000 0.884 249 D CB 0.070 40.843 40.800 -0.045 0.000 0.915 249 D HN 0.235 nan 8.370 nan 0.000 0.526 250 L N 0.925 122.024 121.223 -0.207 0.000 2.466 250 L HA 0.118 4.462 4.340 0.006 0.000 0.257 250 L C 1.293 178.044 176.870 -0.199 0.000 1.189 250 L CA -0.419 54.281 54.840 -0.232 0.000 0.813 250 L CB 0.493 42.318 42.059 -0.390 0.000 1.118 250 L HN -0.037 nan 8.230 nan 0.000 0.471 251 T N -2.635 111.827 114.554 -0.154 0.000 2.868 251 T HA 0.015 4.369 4.350 0.006 0.000 0.292 251 T C 1.147 175.770 174.700 -0.128 0.000 1.028 251 T CA -0.134 61.899 62.100 -0.113 0.000 1.059 251 T CB 1.381 70.202 68.868 -0.078 0.000 0.991 251 T HN 0.632 nan 8.240 nan 0.000 0.531 252 S N 0.757 116.404 115.700 -0.088 0.000 2.370 252 S HA -0.174 4.299 4.470 0.006 0.000 0.226 252 S C 1.399 175.964 174.600 -0.058 0.000 1.033 252 S CA 1.927 60.085 58.200 -0.069 0.000 1.011 252 S CB -0.946 62.230 63.200 -0.040 0.000 0.852 252 S HN 0.805 nan 8.310 nan 0.000 0.457 253 D N 1.011 121.381 120.400 -0.050 0.000 2.117 253 D HA -0.042 4.602 4.640 0.006 0.000 0.197 253 D C 1.677 177.952 176.300 -0.041 0.000 0.987 253 D CA 1.282 55.260 54.000 -0.035 0.000 0.829 253 D CB -0.356 40.427 40.800 -0.029 0.000 0.961 253 D HN 0.388 nan 8.370 nan 0.000 0.460 254 D N 0.114 120.472 120.400 -0.069 0.000 2.117 254 D HA -0.092 4.551 4.640 0.006 0.000 0.198 254 D C 2.051 178.297 176.300 -0.090 0.000 0.982 254 D CA 0.668 54.622 54.000 -0.076 0.000 0.828 254 D CB -0.170 40.567 40.800 -0.104 0.000 0.967 254 D HN 0.307 nan 8.370 nan 0.000 0.464 255 Q N -0.058 119.642 119.800 -0.166 0.000 2.096 255 Q HA -0.126 4.217 4.340 0.006 0.000 0.204 255 Q C 2.164 178.213 176.000 0.082 0.000 0.982 255 Q CA 0.739 56.447 55.803 -0.159 0.000 0.850 255 Q CB 0.071 28.663 28.738 -0.243 0.000 0.901 255 Q HN 0.296 nan 8.270 nan 0.000 0.422 256 I N 0.186 120.776 120.570 0.033 0.000 2.226 256 I HA -0.203 3.970 4.170 0.006 0.000 0.245 256 I C 2.331 178.478 176.117 0.050 0.000 1.100 256 I CA 1.075 62.404 61.300 0.048 0.000 1.374 256 I CB -1.025 36.986 38.000 0.019 0.000 1.057 256 I HN 0.065 nan 8.210 nan 0.000 0.413 257 V N 1.014 120.947 119.914 0.032 0.000 2.407 257 V HA -0.231 3.893 4.120 0.006 0.000 0.248 257 V C 2.557 178.681 176.094 0.051 0.000 1.055 257 V CA 1.374 63.692 62.300 0.031 0.000 1.049 257 V CB -0.423 31.408 31.823 0.013 0.000 0.662 257 V HN 0.330 nan 8.190 nan 0.000 0.455 258 L N -1.097 120.174 121.223 0.080 0.000 2.156 258 L HA -0.114 4.229 4.340 0.006 0.000 0.208 258 L C 2.293 179.232 176.870 0.114 0.000 1.095 258 L CA 1.210 56.118 54.840 0.112 0.000 0.770 258 L CB -0.381 41.792 42.059 0.191 0.000 0.914 258 L HN 0.303 nan 8.230 nan 0.000 0.439 259 L N -0.593 120.706 121.223 0.128 0.000 2.095 259 L HA -0.133 4.211 4.340 0.006 0.000 0.204 259 L C 2.616 179.522 176.870 0.061 0.000 1.080 259 L CA 1.051 55.944 54.840 0.088 0.000 0.759 259 L CB -0.277 41.838 42.059 0.093 0.000 0.914 259 L HN 0.156 nan 8.230 nan 0.000 0.439 260 K N -0.034 120.402 120.400 0.060 0.000 2.026 260 K HA -0.161 4.163 4.320 0.006 0.000 0.208 260 K C 2.288 178.926 176.600 0.063 0.000 1.048 260 K CA 1.881 58.207 56.287 0.065 0.000 0.929 260 K CB -0.208 32.324 32.500 0.052 0.000 0.713 260 K HN 0.361 nan 8.250 nan 0.000 0.439 261 S N 0.391 116.114 115.700 0.037 0.000 2.428 261 S HA -0.085 4.389 4.470 0.006 0.000 0.230 261 S C 2.019 176.612 174.600 -0.012 0.000 1.014 261 S CA 1.260 59.465 58.200 0.008 0.000 0.957 261 S CB -0.069 63.135 63.200 0.008 0.000 0.784 261 S HN 0.290 nan 8.310 nan 0.000 0.499 262 S N 1.336 117.041 115.700 0.007 0.000 2.492 262 S HA 0.486 4.960 4.470 0.006 0.000 0.218 262 S C 2.014 176.603 174.600 -0.018 0.000 1.016 262 S CA 0.303 58.496 58.200 -0.012 0.000 0.916 262 S CB -0.443 62.763 63.200 0.011 0.000 0.791 262 S HN 0.646 nan 8.310 nan 0.000 0.513 263 A N 2.671 125.506 122.820 0.024 0.000 1.881 263 A HA -0.158 4.165 4.320 0.006 0.000 0.219 263 A C 2.127 179.724 177.584 0.022 0.000 1.215 263 A CA 2.066 54.132 52.037 0.049 0.000 0.648 263 A CB -1.175 17.899 19.000 0.124 0.000 0.832 263 A HN 0.577 nan 8.150 nan 0.000 0.455 264 I N 0.021 120.573 120.570 -0.030 0.000 2.226 264 I HA -0.221 3.952 4.170 0.006 0.000 0.245 264 I C 2.220 178.196 176.117 -0.234 0.000 1.100 264 I CA 2.101 63.253 61.300 -0.246 0.000 1.374 264 I CB -0.470 37.099 38.000 -0.719 0.000 1.057 264 I HN 0.513 nan 8.210 nan 0.000 0.413 265 E N -0.445 119.636 120.200 -0.197 0.000 2.051 265 E HA -0.196 4.157 4.350 0.006 0.000 0.192 265 E C 2.231 178.758 176.600 -0.121 0.000 0.991 265 E CA 1.827 58.115 56.400 -0.186 0.000 0.799 265 E CB -0.215 29.395 29.700 -0.149 0.000 0.748 265 E HN 0.394 nan 8.360 nan 0.000 0.449 266 V N 1.383 121.250 119.914 -0.078 0.000 2.515 266 V HA -0.227 3.896 4.120 0.006 0.000 0.250 266 V C 2.189 178.265 176.094 -0.030 0.000 1.058 266 V CA 1.326 63.590 62.300 -0.060 0.000 1.064 266 V CB -0.401 31.390 31.823 -0.054 0.000 0.675 266 V HN 0.265 nan 8.190 nan 0.000 0.461 267 I N -0.684 119.867 120.570 -0.031 0.000 2.252 267 I HA -0.274 3.899 4.170 0.006 0.000 0.245 267 I C 2.503 178.635 176.117 0.025 0.000 1.102 267 I CA 1.744 63.044 61.300 0.000 0.000 1.385 267 I CB -0.263 37.715 38.000 -0.036 0.000 1.064 267 I HN 0.268 nan 8.210 nan 0.000 0.414 268 M N -0.060 119.518 119.600 -0.036 0.000 2.159 268 M HA -0.212 4.272 4.480 0.006 0.000 0.263 268 M C 2.358 178.780 176.300 0.203 0.000 1.063 268 M CA 1.804 57.114 55.300 0.017 0.000 1.110 268 M CB -0.260 32.239 32.600 -0.168 0.000 1.374 268 M HN 0.257 nan 8.290 nan 0.000 0.411 269 L N 0.152 121.465 121.223 0.151 0.000 2.027 269 L HA -0.201 4.142 4.340 0.006 0.000 0.206 269 L C 2.831 179.850 176.870 0.249 0.000 1.074 269 L CA 1.367 56.349 54.840 0.237 0.000 0.745 269 L CB -0.517 41.582 42.059 0.067 0.000 0.898 269 L HN 0.358 nan 8.230 nan 0.000 0.433 270 R N -0.229 120.380 120.500 0.182 0.000 2.189 270 R HA -0.114 4.229 4.340 0.006 0.000 0.223 270 R C 2.083 178.670 176.300 0.479 0.000 1.092 270 R CA 1.504 57.793 56.100 0.314 0.000 0.989 270 R CB -0.718 29.754 30.300 0.288 0.000 0.876 270 R HN 0.390 nan 8.270 nan 0.000 0.457 271 S N 0.483 116.447 115.700 0.439 0.000 2.481 271 S HA -0.139 4.334 4.470 0.006 0.000 0.231 271 S C 1.677 176.667 174.600 0.650 0.000 0.996 271 S CA 0.839 59.377 58.200 0.563 0.000 0.942 271 S CB -0.593 62.866 63.200 0.431 0.000 0.768 271 S HN 0.527 nan 8.310 nan 0.000 0.520 272 N N 1.387 120.372 118.700 0.476 0.000 2.272 272 N HA -0.223 4.521 4.740 0.006 0.000 0.185 272 N C 1.942 177.614 175.510 0.270 0.000 1.014 272 N CA 1.221 54.470 53.050 0.332 0.000 0.870 272 N CB -0.224 38.388 38.487 0.208 0.000 0.975 272 N HN 0.730 nan 8.380 nan 0.000 0.433 273 Q N 0.389 120.329 119.800 0.234 0.000 2.224 273 Q HA -0.071 4.272 4.340 0.006 0.000 0.203 273 Q C 1.612 177.790 176.000 0.297 0.000 0.970 273 Q CA 1.532 57.405 55.803 0.116 0.000 0.865 273 Q CB 0.094 28.754 28.738 -0.129 0.000 0.922 273 Q HN 0.397 nan 8.270 nan 0.000 0.445 274 S N -1.242 114.743 115.700 0.475 0.000 2.511 274 S HA 0.113 4.586 4.470 0.006 0.000 0.214 274 S C 0.235 175.036 174.600 0.334 0.000 0.997 274 S CA -0.752 57.713 58.200 0.442 0.000 0.908 274 S CB -0.050 63.425 63.200 0.457 0.000 0.803 274 S HN 0.319 nan 8.310 nan 0.000 0.504 275 F N 3.351 123.390 119.950 0.148 0.000 2.484 275 F HA 0.511 5.041 4.527 0.005 0.000 0.360 275 F C 0.297 176.029 175.800 -0.113 0.000 1.101 275 F CA 0.343 58.233 58.000 -0.184 0.000 1.251 275 F CB 1.185 39.957 39.000 -0.380 0.000 1.132 275 F HN 0.074 nan 8.300 nan 0.000 0.570 276 T N 7.273 121.294 114.554 -0.888 0.000 2.879 276 T HA 0.283 4.636 4.350 0.006 0.000 0.290 276 T C 0.777 175.024 174.700 -0.755 0.000 0.993 276 T CA -0.771 60.990 62.100 -0.565 0.000 0.975 276 T CB 0.906 69.587 68.868 -0.313 0.000 0.981 276 T HN 0.750 nan 8.240 nan 0.000 0.439 277 M N 2.411 121.783 119.600 -0.380 0.000 2.557 277 M HA 0.001 4.484 4.480 0.006 0.000 0.259 277 M C 1.150 177.336 176.300 -0.191 0.000 1.086 277 M CA 0.728 55.886 55.300 -0.237 0.000 1.096 277 M CB -0.192 32.376 32.600 -0.054 0.000 1.424 277 M HN 0.643 nan 8.290 nan 0.000 0.488 278 D N 1.799 122.085 120.400 -0.189 0.000 2.158 278 D HA -0.174 4.470 4.640 0.006 0.000 0.197 278 D C 0.877 177.099 176.300 -0.129 0.000 0.995 278 D CA 1.625 55.548 54.000 -0.129 0.000 0.846 278 D CB -0.145 40.587 40.800 -0.114 0.000 0.941 278 D HN 0.582 nan 8.370 nan 0.000 0.456 279 D N -1.988 118.299 120.400 -0.189 0.000 2.615 279 D HA -0.021 4.622 4.640 0.006 0.000 0.274 279 D C 0.192 176.382 176.300 -0.183 0.000 1.512 279 D CA -0.200 53.713 54.000 -0.144 0.000 0.803 279 D CB -0.107 40.629 40.800 -0.105 0.000 1.182 279 D HN -0.188 nan 8.370 nan 0.000 0.473 280 M N 0.579 119.982 119.600 -0.328 0.000 2.297 280 M HA -0.164 4.319 4.480 0.006 0.000 0.200 280 M C -0.487 175.584 176.300 -0.382 0.000 0.414 280 M CA 0.818 55.907 55.300 -0.352 0.000 0.449 280 M CB -3.044 29.555 32.600 -0.002 0.000 1.436 280 M HN 0.518 nan 8.290 nan 0.000 0.912 281 S N -1.866 113.434 115.700 -0.666 0.000 2.627 281 S HA 0.776 5.249 4.470 0.006 0.000 0.283 281 S C -0.827 173.582 174.600 -0.318 0.000 1.127 281 S CA -0.892 57.151 58.200 -0.263 0.000 0.863 281 S CB 2.239 65.420 63.200 -0.032 0.000 1.121 281 S HN 0.453 nan 8.310 nan 0.000 0.479 282 W N 2.119 123.541 121.300 0.204 0.000 2.367 282 W HA 0.280 4.944 4.660 0.007 0.000 0.329 282 W C -0.362 176.236 176.519 0.133 0.000 1.066 282 W CA -0.320 57.191 57.345 0.276 0.000 1.435 282 W CB 0.894 30.627 29.460 0.455 0.000 1.296 282 W HN 0.727 nan 8.180 nan 0.000 0.401 283 D N 2.868 123.363 120.400 0.158 0.000 2.411 283 D HA 0.141 4.785 4.640 0.006 0.000 0.225 283 D C -0.298 175.973 176.300 -0.047 0.000 1.156 283 D CA -0.125 53.893 54.000 0.030 0.000 0.874 283 D CB 0.537 41.328 40.800 -0.015 0.000 1.034 283 D HN 0.114 nan 8.370 nan 0.000 0.502 284 C N 3.604 122.793 119.300 -0.184 0.000 2.565 284 C HA 0.568 5.032 4.460 0.006 0.000 0.451 284 C C 1.607 176.422 174.990 -0.293 0.000 1.301 284 C CA 0.047 58.669 59.018 -0.660 0.000 1.638 284 C CB -0.904 26.328 27.740 -0.847 0.000 2.236 284 C HN 0.895 nan 8.230 nan 0.000 0.603 285 G N 2.054 110.855 108.800 0.001 0.000 2.900 285 G HA2 -0.250 3.713 3.960 0.006 0.000 0.223 285 G HA3 -0.250 3.713 3.960 0.006 0.000 0.223 285 G C 0.298 175.205 174.900 0.012 0.000 1.293 285 G CA 0.525 45.681 45.100 0.095 0.000 0.792 285 G HN 1.001 nan 8.290 nan 0.000 0.527 286 S N -0.675 115.003 115.700 -0.035 0.000 2.632 286 S HA 0.692 5.166 4.470 0.006 0.000 0.289 286 S C 0.505 174.998 174.600 -0.178 0.000 1.115 286 S CA 0.576 58.703 58.200 -0.121 0.000 0.889 286 S CB 2.259 65.338 63.200 -0.201 0.000 1.116 286 S HN 0.504 nan 8.310 nan 0.000 0.486 287 Q N 0.813 120.506 119.800 -0.178 0.000 2.135 287 Q HA -0.140 4.204 4.340 0.006 0.000 0.204 287 Q C 0.902 176.762 176.000 -0.233 0.000 0.981 287 Q CA 2.592 58.293 55.803 -0.170 0.000 0.856 287 Q CB -0.724 27.935 28.738 -0.132 0.000 0.902 287 Q HN 0.858 nan 8.270 nan 0.000 0.425 288 D N -1.246 118.946 120.400 -0.347 0.000 2.144 288 D HA -0.168 4.476 4.640 0.006 0.000 0.199 288 D C 0.317 176.401 176.300 -0.360 0.000 0.984 288 D CA 1.268 55.012 54.000 -0.427 0.000 0.834 288 D CB -0.118 40.262 40.800 -0.700 0.000 0.955 288 D HN 0.474 nan 8.370 nan 0.000 0.465 289 Y N -0.134 120.038 120.300 -0.213 0.000 2.811 289 Y HA 0.264 4.819 4.550 0.008 0.000 0.330 289 Y C 0.375 175.857 175.900 -0.697 0.000 1.081 289 Y CA -0.743 57.165 58.100 -0.320 0.000 1.408 289 Y CB 0.174 38.629 38.460 -0.008 0.000 1.235 289 Y HN -0.254 nan 8.280 nan 0.000 0.529 290 K N 1.319 121.385 120.400 -0.557 0.000 2.425 290 K HA 0.346 4.669 4.320 0.006 0.000 0.259 290 K C -1.702 174.668 176.600 -0.383 0.000 0.978 290 K CA -0.519 55.545 56.287 -0.372 0.000 0.883 290 K CB 0.705 33.109 32.500 -0.161 0.000 1.110 290 K HN 0.086 nan 8.250 nan 0.000 0.436 291 Y N 2.279 122.754 120.300 0.291 0.000 2.387 291 Y HA 0.335 4.889 4.550 0.005 0.000 0.336 291 Y C 0.239 176.384 175.900 0.408 0.000 1.067 291 Y CA -0.904 57.390 58.100 0.323 0.000 1.114 291 Y CB 1.213 39.868 38.460 0.325 0.000 1.208 291 Y HN 0.658 nan 8.280 nan 0.000 0.458 292 D N -0.827 119.848 120.400 0.457 0.000 2.714 292 D HA 0.224 4.868 4.640 0.006 0.000 0.278 292 D C 0.568 177.098 176.300 0.383 0.000 1.102 292 D CA -0.889 53.347 54.000 0.393 0.000 1.108 292 D CB 0.794 41.721 40.800 0.212 0.000 1.444 292 D HN 0.276 nan 8.370 nan 0.000 0.568 293 V N -0.214 119.890 119.914 0.316 0.000 2.370 293 V HA -0.282 3.842 4.120 0.006 0.000 0.252 293 V C 2.466 178.685 176.094 0.209 0.000 1.068 293 V CA 2.782 65.241 62.300 0.266 0.000 1.061 293 V CB -0.907 31.034 31.823 0.196 0.000 0.656 293 V HN 0.863 nan 8.190 nan 0.000 0.455 294 T N -1.247 113.412 114.554 0.176 0.000 2.904 294 T HA -0.160 4.193 4.350 0.006 0.000 0.267 294 T C 1.579 176.372 174.700 0.155 0.000 1.059 294 T CA 1.501 63.685 62.100 0.140 0.000 1.137 294 T CB -0.335 68.598 68.868 0.109 0.000 0.879 294 T HN 0.552 nan 8.240 nan 0.000 0.467 295 D N 0.638 121.158 120.400 0.200 0.000 2.117 295 D HA -0.035 4.608 4.640 0.006 0.000 0.198 295 D C 2.198 178.615 176.300 0.194 0.000 0.982 295 D CA 0.817 54.947 54.000 0.218 0.000 0.828 295 D CB -0.338 40.655 40.800 0.323 0.000 0.967 295 D HN 0.318 nan 8.370 nan 0.000 0.464 296 V N 0.819 120.857 119.914 0.207 0.000 2.515 296 V HA -0.185 3.938 4.120 0.006 0.000 0.250 296 V C 2.584 178.786 176.094 0.179 0.000 1.058 296 V CA 1.618 64.026 62.300 0.180 0.000 1.064 296 V CB -0.482 31.454 31.823 0.189 0.000 0.675 296 V HN 0.178 nan 8.190 nan 0.000 0.461 297 S N -0.049 115.747 115.700 0.159 0.000 2.382 297 S HA -0.196 4.277 4.470 0.006 0.000 0.228 297 S C 1.788 176.439 174.600 0.086 0.000 1.027 297 S CA 1.380 59.654 58.200 0.123 0.000 0.991 297 S CB -0.243 63.022 63.200 0.107 0.000 0.823 297 S HN 0.643 nan 8.310 nan 0.000 0.469 298 K N 0.639 121.094 120.400 0.092 0.000 2.569 298 K HA 0.237 4.560 4.320 0.006 0.000 0.193 298 K C 1.101 177.733 176.600 0.054 0.000 1.026 298 K CA 0.436 56.764 56.287 0.068 0.000 1.093 298 K CB 0.042 32.591 32.500 0.082 0.000 0.849 298 K HN 0.398 nan 8.250 nan 0.000 0.509 299 A N -0.069 122.781 122.820 0.051 0.000 2.431 299 A HA 0.342 4.665 4.320 0.006 0.000 0.239 299 A C 1.243 178.765 177.584 -0.103 0.000 1.230 299 A CA 0.441 52.488 52.037 0.017 0.000 0.928 299 A CB 0.318 19.366 19.000 0.080 0.000 1.006 299 A HN 0.329 nan 8.150 nan 0.000 0.520 300 G N -1.114 107.621 108.800 -0.109 0.000 2.184 300 G HA2 -0.149 3.815 3.960 0.006 0.000 0.206 300 G HA3 -0.149 3.815 3.960 0.006 0.000 0.206 300 G C 0.001 174.736 174.900 -0.275 0.000 0.995 300 G CA 0.057 45.033 45.100 -0.206 0.000 0.651 300 G HN 0.572 nan 8.290 nan 0.000 0.511 301 H N 1.045 120.118 119.070 0.006 0.000 2.496 301 H HA 0.654 5.213 4.556 0.005 0.000 0.342 301 H C 0.882 176.219 175.328 0.016 0.000 1.170 301 H CA 0.788 56.837 56.048 0.003 0.000 1.274 301 H CB 1.496 31.267 29.762 0.014 0.000 1.538 301 H HN 0.432 nan 8.280 nan 0.000 0.542 302 T N -1.428 113.223 114.554 0.162 0.000 2.923 302 T HA 0.178 4.532 4.350 0.006 0.000 0.281 302 T C 1.297 176.052 174.700 0.092 0.000 0.995 302 T CA -0.869 61.288 62.100 0.095 0.000 0.985 302 T CB 1.097 70.001 68.868 0.059 0.000 1.114 302 T HN 0.256 nan 8.240 nan 0.000 0.548 303 L N 0.414 121.679 121.223 0.071 0.000 2.265 303 L HA 0.104 4.447 4.340 0.006 0.000 0.215 303 L C 2.630 179.533 176.870 0.054 0.000 1.117 303 L CA 1.635 56.516 54.840 0.067 0.000 0.782 303 L CB -0.951 41.142 42.059 0.057 0.000 0.914 303 L HN 0.949 nan 8.230 nan 0.000 0.441 304 E N -1.263 118.964 120.200 0.044 0.000 2.331 304 E HA -0.242 4.112 4.350 0.006 0.000 0.199 304 E C 1.870 178.484 176.600 0.023 0.000 1.008 304 E CA 1.032 57.450 56.400 0.031 0.000 0.843 304 E CB 0.102 29.817 29.700 0.025 0.000 0.761 304 E HN 0.445 nan 8.360 nan 0.000 0.507 305 L N -0.544 120.693 121.223 0.024 0.000 2.435 305 L HA 0.172 4.515 4.340 0.006 0.000 0.195 305 L C 1.795 178.674 176.870 0.015 0.000 1.072 305 L CA 0.771 55.605 54.840 -0.010 0.000 0.833 305 L CB -0.199 41.814 42.059 -0.077 0.000 1.081 305 L HN 0.070 nan 8.230 nan 0.000 0.485 306 I N 0.274 120.874 120.570 0.050 0.000 2.151 306 I HA -0.317 3.856 4.170 0.006 0.000 0.243 306 I C 2.491 178.679 176.117 0.117 0.000 1.080 306 I CA 1.974 63.339 61.300 0.108 0.000 1.339 306 I CB -0.433 37.651 38.000 0.138 0.000 1.039 306 I HN 0.485 nan 8.210 nan 0.000 0.409 307 E N 1.605 121.858 120.200 0.088 0.000 2.017 307 E HA -0.201 4.152 4.350 0.006 0.000 0.193 307 E C -0.601 176.042 176.600 0.073 0.000 0.997 307 E CA 1.623 58.071 56.400 0.079 0.000 0.804 307 E CB -0.760 28.976 29.700 0.061 0.000 0.757 307 E HN 0.303 nan 8.360 nan 0.000 0.448 308 P HA -0.140 nan 4.420 nan 0.000 0.222 308 P C 1.631 178.983 177.300 0.087 0.000 1.147 308 P CA 0.743 63.879 63.100 0.060 0.000 0.790 308 P CB -0.018 31.702 31.700 0.034 0.000 0.780 309 L N -0.270 121.006 121.223 0.087 0.000 2.044 309 L HA -0.067 4.276 4.340 0.006 0.000 0.205 309 L C 2.305 179.264 176.870 0.149 0.000 1.075 309 L CA 1.742 56.658 54.840 0.128 0.000 0.747 309 L CB -1.295 40.851 42.059 0.145 0.000 0.903 309 L HN -0.215 nan 8.230 nan 0.000 0.435 310 I N -0.089 120.543 120.570 0.104 0.000 2.226 310 I HA -0.256 3.918 4.170 0.006 0.000 0.245 310 I C 2.498 178.580 176.117 -0.059 0.000 1.100 310 I CA 1.225 62.508 61.300 -0.028 0.000 1.374 310 I CB -1.181 36.864 38.000 0.075 0.000 1.057 310 I HN 0.322 nan 8.210 nan 0.000 0.413 311 K N 1.086 121.503 120.400 0.029 0.000 2.074 311 K HA -0.244 4.080 4.320 0.006 0.000 0.209 311 K C 2.141 178.747 176.600 0.010 0.000 1.048 311 K CA 1.567 57.870 56.287 0.025 0.000 0.926 311 K CB -0.723 31.808 32.500 0.051 0.000 0.713 311 K HN 0.168 nan 8.250 nan 0.000 0.444 312 F N 1.264 121.160 119.950 -0.090 0.000 2.075 312 F HA -0.246 4.284 4.527 0.005 0.000 0.297 312 F C 2.055 177.761 175.800 -0.157 0.000 1.113 312 F CA 1.651 59.595 58.000 -0.093 0.000 1.218 312 F CB -0.373 38.586 39.000 -0.067 0.000 0.984 312 F HN 0.085 nan 8.300 nan 0.000 0.472 313 Q N 0.413 120.066 119.800 -0.245 0.000 2.112 313 Q HA -0.178 4.166 4.340 0.006 0.000 0.206 313 Q C 2.558 178.273 176.000 -0.476 0.000 0.987 313 Q CA 1.907 57.343 55.803 -0.611 0.000 0.858 313 Q CB -1.265 26.536 28.738 -1.562 0.000 0.905 313 Q HN 0.431 nan 8.270 nan 0.000 0.420 314 V N 0.471 120.205 119.914 -0.301 0.000 2.295 314 V HA -0.208 3.915 4.120 0.006 0.000 0.246 314 V C 2.344 178.369 176.094 -0.115 0.000 1.049 314 V CA 2.053 64.308 62.300 -0.075 0.000 1.024 314 V CB -1.241 30.579 31.823 -0.005 0.000 0.648 314 V HN 0.478 nan 8.190 nan 0.000 0.447 315 G N -0.510 108.184 108.800 -0.176 0.000 2.408 315 G HA2 -0.223 3.740 3.960 0.006 0.000 0.217 315 G HA3 -0.223 3.740 3.960 0.006 0.000 0.217 315 G C 1.563 176.323 174.900 -0.233 0.000 1.150 315 G CA 1.038 46.033 45.100 -0.175 0.000 0.776 315 G HN 0.430 nan 8.290 nan 0.000 0.542 316 L N 0.449 121.435 121.223 -0.394 0.000 2.072 316 L HA 0.207 4.551 4.340 0.006 0.000 0.205 316 L C 2.590 179.359 176.870 -0.168 0.000 1.079 316 L CA 2.003 56.626 54.840 -0.361 0.000 0.752 316 L CB -0.518 41.192 42.059 -0.581 0.000 0.906 316 L HN 0.108 nan 8.230 nan 0.000 0.436 317 K N -0.146 120.178 120.400 -0.127 0.000 2.063 317 K HA -0.152 4.172 4.320 0.006 0.000 0.208 317 K C 2.004 178.593 176.600 -0.019 0.000 1.048 317 K CA 1.301 57.573 56.287 -0.025 0.000 0.928 317 K CB -0.103 32.431 32.500 0.056 0.000 0.713 317 K HN 0.133 nan 8.250 nan 0.000 0.442 318 K N 0.369 120.747 120.400 -0.036 0.000 2.211 318 K HA -0.102 4.221 4.320 0.006 0.000 0.204 318 K C 1.868 178.459 176.600 -0.016 0.000 1.047 318 K CA 1.023 57.298 56.287 -0.021 0.000 0.935 318 K CB -0.220 32.261 32.500 -0.032 0.000 0.728 318 K HN 0.282 nan 8.250 nan 0.000 0.452 319 L N 0.386 121.589 121.223 -0.035 0.000 2.376 319 L HA -0.083 4.261 4.340 0.006 0.000 0.219 319 L C -0.342 176.543 176.870 0.024 0.000 1.133 319 L CA 0.177 55.002 54.840 -0.025 0.000 0.816 319 L CB -0.787 41.241 42.059 -0.052 0.000 0.933 319 L HN 0.262 nan 8.230 nan 0.000 0.449 320 N N 0.596 119.319 118.700 0.038 0.000 2.688 320 N HA -0.185 4.559 4.740 0.006 0.000 0.258 320 N C -0.507 175.089 175.510 0.144 0.000 1.016 320 N CA 0.342 53.442 53.050 0.083 0.000 0.747 320 N CB -1.415 37.133 38.487 0.103 0.000 0.895 320 N HN 0.237 nan 8.380 nan 0.000 0.543 321 L N 0.381 121.669 121.223 0.108 0.000 2.461 321 L HA 0.103 4.446 4.340 0.006 0.000 0.272 321 L C 1.353 178.353 176.870 0.217 0.000 1.197 321 L CA 0.002 54.930 54.840 0.147 0.000 0.836 321 L CB 0.306 42.432 42.059 0.111 0.000 1.105 321 L HN 0.400 nan 8.230 nan 0.000 0.477 322 H N 0.813 119.982 119.070 0.164 0.000 2.607 322 H HA -0.030 4.529 4.556 0.005 0.000 0.367 322 H C 0.605 175.962 175.328 0.048 0.000 1.181 322 H CA -0.413 55.691 56.048 0.092 0.000 1.402 322 H CB 1.316 31.178 29.762 0.165 0.000 1.474 322 H HN 0.652 nan 8.280 nan 0.000 0.596 323 E N 1.618 121.905 120.200 0.145 0.000 2.204 323 E HA -0.215 4.139 4.350 0.006 0.000 0.195 323 E C 1.053 177.678 176.600 0.042 0.000 0.990 323 E CA 1.158 57.608 56.400 0.084 0.000 0.821 323 E CB 0.230 29.990 29.700 0.100 0.000 0.750 323 E HN 0.589 nan 8.360 nan 0.000 0.477 324 E N 0.637 120.824 120.200 -0.023 0.000 2.110 324 E HA -0.178 4.175 4.350 0.006 0.000 0.193 324 E C 1.768 178.222 176.600 -0.244 0.000 0.988 324 E CA 1.425 57.687 56.400 -0.230 0.000 0.804 324 E CB 0.016 29.346 29.700 -0.616 0.000 0.745 324 E HN 0.359 nan 8.360 nan 0.000 0.458 325 E N -0.893 119.225 120.200 -0.136 0.000 2.152 325 E HA -0.163 4.191 4.350 0.006 0.000 0.192 325 E C 1.826 178.434 176.600 0.013 0.000 0.983 325 E CA 0.871 57.246 56.400 -0.041 0.000 0.818 325 E CB -0.084 29.661 29.700 0.075 0.000 0.758 325 E HN 0.321 nan 8.360 nan 0.000 0.467 326 H N 0.587 119.611 119.070 -0.076 0.000 2.321 326 H HA -0.117 4.442 4.556 0.005 0.000 0.300 326 H C 2.069 177.295 175.328 -0.171 0.000 1.087 326 H CA 2.080 58.056 56.048 -0.119 0.000 1.319 326 H CB -0.137 29.534 29.762 -0.152 0.000 1.379 326 H HN 0.103 nan 8.280 nan 0.000 0.501 327 V N -1.133 118.684 119.914 -0.161 0.000 2.515 327 V HA -0.129 3.994 4.120 0.006 0.000 0.250 327 V C 2.450 178.548 176.094 0.007 0.000 1.058 327 V CA 1.688 63.896 62.300 -0.152 0.000 1.064 327 V CB -0.937 30.883 31.823 -0.005 0.000 0.675 327 V HN 0.361 nan 8.190 nan 0.000 0.461 328 L N -0.726 120.480 121.223 -0.029 0.000 2.093 328 L HA -0.069 4.274 4.340 0.006 0.000 0.208 328 L C 2.539 179.416 176.870 0.012 0.000 1.085 328 L CA 1.598 56.439 54.840 0.002 0.000 0.755 328 L CB -0.430 41.615 42.059 -0.022 0.000 0.904 328 L HN 0.383 nan 8.230 nan 0.000 0.435 329 L N -0.674 120.529 121.223 -0.033 0.000 2.093 329 L HA -0.179 4.165 4.340 0.006 0.000 0.208 329 L C 2.378 179.216 176.870 -0.054 0.000 1.085 329 L CA 1.688 56.506 54.840 -0.036 0.000 0.755 329 L CB -0.271 41.755 42.059 -0.055 0.000 0.904 329 L HN 0.174 nan 8.230 nan 0.000 0.435 330 M N -1.327 118.197 119.600 -0.127 0.000 2.175 330 M HA -0.134 4.349 4.480 0.006 0.000 0.264 330 M C 2.256 178.614 176.300 0.097 0.000 1.063 330 M CA 1.570 56.803 55.300 -0.113 0.000 1.119 330 M CB -0.506 31.862 32.600 -0.387 0.000 1.377 330 M HN 0.415 nan 8.290 nan 0.000 0.415 331 A N 0.584 123.528 122.820 0.207 0.000 1.930 331 A HA -0.099 4.224 4.320 0.006 0.000 0.217 331 A C 2.024 179.657 177.584 0.082 0.000 1.175 331 A CA 1.275 53.415 52.037 0.171 0.000 0.627 331 A CB -0.802 18.247 19.000 0.083 0.000 0.815 331 A HN 0.452 nan 8.150 nan 0.000 0.443 332 I N -0.930 119.679 120.570 0.064 0.000 2.394 332 I HA -0.259 3.914 4.170 0.006 0.000 0.251 332 I C 2.657 178.801 176.117 0.045 0.000 1.136 332 I CA 0.998 62.331 61.300 0.056 0.000 1.425 332 I CB -0.386 37.649 38.000 0.058 0.000 1.079 332 I HN 0.570 nan 8.210 nan 0.000 0.425 333 C N 1.377 120.696 119.300 0.032 0.000 2.432 333 C HA -0.137 4.327 4.460 0.006 0.000 0.277 333 C C 2.735 177.743 174.990 0.031 0.000 1.249 333 C CA 0.782 59.810 59.018 0.016 0.000 1.725 333 C CB -0.797 26.940 27.740 -0.005 0.000 2.028 333 C HN 0.403 nan 8.230 nan 0.000 0.477 334 I N 0.966 121.566 120.570 0.049 0.000 2.179 334 I HA -0.097 4.076 4.170 0.006 0.000 0.242 334 I C 1.105 177.287 176.117 0.107 0.000 1.088 334 I CA 1.249 62.588 61.300 0.066 0.000 1.357 334 I CB -0.331 37.694 38.000 0.041 0.000 1.051 334 I HN 0.104 nan 8.210 nan 0.000 0.409 335 V N 1.974 121.954 119.914 0.109 0.000 2.056 335 V HA 0.120 4.243 4.120 0.006 0.000 0.267 335 V C 0.010 176.150 176.094 0.075 0.000 1.535 335 V CA 0.038 62.412 62.300 0.122 0.000 1.475 335 V CB -0.751 31.150 31.823 0.131 0.000 1.441 335 V HN 0.158 nan 8.190 nan 0.000 0.500 336 S N 4.292 120.029 115.700 0.061 0.000 2.433 336 S HA 0.389 4.863 4.470 0.006 0.000 0.310 336 S C -1.720 172.899 174.600 0.031 0.000 1.097 336 S CA -0.936 57.287 58.200 0.039 0.000 1.103 336 S CB 1.926 65.141 63.200 0.025 0.000 0.992 336 S HN 0.344 nan 8.310 nan 0.000 0.469 337 P HA -0.058 nan 4.420 nan 0.000 0.226 337 P C 0.707 178.014 177.300 0.011 0.000 1.153 337 P CA 0.668 63.778 63.100 0.017 0.000 0.777 337 P CB 0.043 31.752 31.700 0.015 0.000 0.794 338 D N -1.997 118.409 120.400 0.010 0.000 2.340 338 D HA -0.030 4.614 4.640 0.006 0.000 0.220 338 D C 0.428 176.730 176.300 0.004 0.000 1.039 338 D CA 0.102 54.105 54.000 0.005 0.000 0.866 338 D CB -0.355 40.446 40.800 0.003 0.000 0.913 338 D HN -0.030 nan 8.370 nan 0.000 0.523 339 R N 2.414 122.918 120.500 0.007 0.000 2.585 339 R HA 0.149 4.492 4.340 0.006 0.000 0.275 339 R C -2.062 174.241 176.300 0.005 0.000 1.018 339 R CA -1.318 54.786 56.100 0.007 0.000 1.072 339 R CB -0.643 29.666 30.300 0.015 0.000 0.953 339 R HN 0.224 nan 8.270 nan 0.000 0.419 340 P HA 0.010 nan 4.420 nan 0.000 0.267 340 P C 0.561 177.864 177.300 0.004 0.000 1.209 340 P CA 0.482 63.584 63.100 0.002 0.000 0.763 340 P CB 0.722 32.423 31.700 0.002 0.000 0.816 341 G N 1.752 110.553 108.800 0.002 0.000 2.213 341 G HA2 -0.212 3.752 3.960 0.006 0.000 0.226 341 G HA3 -0.212 3.752 3.960 0.006 0.000 0.226 341 G C 0.045 174.944 174.900 -0.002 0.000 0.992 341 G CA -0.132 44.969 45.100 0.001 0.000 0.632 341 G HN 0.533 nan 8.290 nan 0.000 0.511 342 V N 1.934 121.847 119.914 -0.001 0.000 2.673 342 V HA 0.207 4.331 4.120 0.006 0.000 0.303 342 V C 1.427 177.515 176.094 -0.010 0.000 1.046 342 V CA 0.760 63.057 62.300 -0.006 0.000 1.126 342 V CB 1.563 33.385 31.823 -0.002 0.000 0.934 342 V HN 0.396 nan 8.190 nan 0.000 0.487 343 Q N 2.071 121.861 119.800 -0.017 0.000 2.205 343 Q HA 0.083 4.427 4.340 0.006 0.000 0.193 343 Q C 0.961 176.950 176.000 -0.019 0.000 0.995 343 Q CA 0.360 56.152 55.803 -0.018 0.000 0.842 343 Q CB -0.292 28.432 28.738 -0.023 0.000 0.941 343 Q HN 0.817 nan 8.270 nan 0.000 0.515 344 D N 1.275 121.660 120.400 -0.026 0.000 2.767 344 D HA 0.174 4.818 4.640 0.006 0.000 0.231 344 D C 0.747 177.035 176.300 -0.020 0.000 1.105 344 D CA 0.128 54.113 54.000 -0.024 0.000 1.024 344 D CB 0.043 40.823 40.800 -0.034 0.000 1.123 344 D HN 0.261 nan 8.370 nan 0.000 0.470 345 A N 2.804 125.616 122.820 -0.012 0.000 1.986 345 A HA -0.226 4.097 4.320 0.006 0.000 0.220 345 A C 2.183 179.765 177.584 -0.003 0.000 1.171 345 A CA 1.122 53.156 52.037 -0.006 0.000 0.640 345 A CB -0.168 18.830 19.000 -0.002 0.000 0.811 345 A HN 0.302 nan 8.150 nan 0.000 0.451 346 K N -0.614 119.783 120.400 -0.005 0.000 2.097 346 K HA -0.062 4.261 4.320 0.006 0.000 0.206 346 K C 1.893 178.491 176.600 -0.004 0.000 1.049 346 K CA 0.824 57.109 56.287 -0.003 0.000 0.933 346 K CB -0.576 31.921 32.500 -0.005 0.000 0.717 346 K HN 0.464 nan 8.250 nan 0.000 0.442 347 L N 1.295 122.511 121.223 -0.011 0.000 2.072 347 L HA -0.100 4.243 4.340 0.006 0.000 0.205 347 L C 2.237 179.102 176.870 -0.009 0.000 1.079 347 L CA 1.233 56.064 54.840 -0.015 0.000 0.752 347 L CB -0.668 41.373 42.059 -0.030 0.000 0.906 347 L HN -0.134 nan 8.230 nan 0.000 0.436 348 V N 0.135 120.044 119.914 -0.009 0.000 2.332 348 V HA -0.293 3.831 4.120 0.006 0.000 0.248 348 V C 2.568 178.674 176.094 0.020 0.000 1.055 348 V CA 1.764 64.067 62.300 0.006 0.000 1.038 348 V CB -0.516 31.312 31.823 0.008 0.000 0.651 348 V HN 0.453 nan 8.190 nan 0.000 0.450 349 E N -0.016 120.194 120.200 0.016 0.000 2.058 349 E HA -0.249 4.105 4.350 0.006 0.000 0.194 349 E C 2.369 178.983 176.600 0.023 0.000 0.997 349 E CA 1.443 57.856 56.400 0.021 0.000 0.801 349 E CB -0.298 29.412 29.700 0.016 0.000 0.746 349 E HN 0.587 nan 8.360 nan 0.000 0.450 350 A N 1.353 124.183 122.820 0.016 0.000 1.908 350 A HA -0.201 4.122 4.320 0.006 0.000 0.218 350 A C 2.091 179.688 177.584 0.022 0.000 1.181 350 A CA 1.217 53.264 52.037 0.016 0.000 0.627 350 A CB -0.489 18.517 19.000 0.009 0.000 0.818 350 A HN 0.170 nan 8.150 nan 0.000 0.445 351 I N -0.243 120.342 120.570 0.024 0.000 2.179 351 I HA -0.251 3.923 4.170 0.006 0.000 0.242 351 I C 2.664 178.806 176.117 0.043 0.000 1.088 351 I CA 1.940 63.260 61.300 0.035 0.000 1.357 351 I CB -1.538 36.488 38.000 0.044 0.000 1.051 351 I HN 0.567 nan 8.210 nan 0.000 0.409 352 Q N 0.665 120.494 119.800 0.047 0.000 2.084 352 Q HA -0.226 4.118 4.340 0.006 0.000 0.202 352 Q C 1.787 177.819 176.000 0.054 0.000 0.978 352 Q CA 1.692 57.528 55.803 0.054 0.000 0.844 352 Q CB 0.083 28.854 28.738 0.055 0.000 0.898 352 Q HN 0.412 nan 8.270 nan 0.000 0.426 353 D N 0.081 120.508 120.400 0.045 0.000 2.149 353 D HA -0.188 4.455 4.640 0.006 0.000 0.198 353 D C 1.892 178.212 176.300 0.034 0.000 0.990 353 D CA 1.079 55.104 54.000 0.042 0.000 0.839 353 D CB -0.167 40.651 40.800 0.030 0.000 0.948 353 D HN 0.207 nan 8.370 nan 0.000 0.460 354 R N 0.126 120.645 120.500 0.031 0.000 2.081 354 R HA -0.039 4.305 4.340 0.006 0.000 0.235 354 R C 2.419 178.738 176.300 0.032 0.000 1.131 354 R CA 0.764 56.881 56.100 0.028 0.000 0.960 354 R CB -0.174 30.143 30.300 0.028 0.000 0.856 354 R HN 0.171 nan 8.270 nan 0.000 0.436 355 L N -0.498 120.749 121.223 0.039 0.000 2.156 355 L HA -0.080 4.264 4.340 0.006 0.000 0.208 355 L C 2.340 179.244 176.870 0.057 0.000 1.095 355 L CA 0.919 55.784 54.840 0.042 0.000 0.770 355 L CB -0.236 41.849 42.059 0.044 0.000 0.914 355 L HN 0.171 nan 8.230 nan 0.000 0.439 356 S N 0.010 115.751 115.700 0.069 0.000 2.345 356 S HA -0.120 4.353 4.470 0.006 0.000 0.220 356 S C 1.749 176.343 174.600 -0.010 0.000 1.031 356 S CA 1.129 59.385 58.200 0.094 0.000 0.996 356 S CB -0.305 62.975 63.200 0.133 0.000 0.882 356 S HN 0.438 nan 8.310 nan 0.000 0.445 357 N N 1.090 119.779 118.700 -0.019 0.000 2.272 357 N HA -0.077 4.667 4.740 0.006 0.000 0.185 357 N C 1.622 177.119 175.510 -0.022 0.000 1.014 357 N CA 1.318 54.339 53.050 -0.048 0.000 0.870 357 N CB -0.568 37.906 38.487 -0.021 0.000 0.975 357 N HN 0.386 nan 8.380 nan 0.000 0.433 358 T N 1.459 116.022 114.554 0.015 0.000 2.812 358 T HA -0.063 4.290 4.350 0.006 0.000 0.264 358 T C 1.988 176.733 174.700 0.074 0.000 1.042 358 T CA 0.398 62.525 62.100 0.046 0.000 1.140 358 T CB -0.206 68.689 68.868 0.044 0.000 0.870 358 T HN 0.082 nan 8.240 nan 0.000 0.445 359 L N 1.271 122.528 121.223 0.058 0.000 2.005 359 L HA -0.037 4.307 4.340 0.006 0.000 0.207 359 L C 2.461 179.368 176.870 0.062 0.000 1.072 359 L CA 1.744 56.643 54.840 0.099 0.000 0.744 359 L CB -0.853 41.292 42.059 0.143 0.000 0.895 359 L HN 0.218 nan 8.230 nan 0.000 0.433 360 Q N -1.030 118.682 119.800 -0.147 0.000 2.045 360 Q HA -0.228 4.115 4.340 0.006 0.000 0.206 360 Q C 1.985 177.932 176.000 -0.087 0.000 0.991 360 Q CA 2.539 58.169 55.803 -0.288 0.000 0.851 360 Q CB -0.539 27.909 28.738 -0.484 0.000 0.911 360 Q HN 0.553 nan 8.270 nan 0.000 0.418 361 T N 0.175 114.708 114.554 -0.035 0.000 2.788 361 T HA -0.192 4.161 4.350 0.006 0.000 0.268 361 T C 1.443 176.176 174.700 0.054 0.000 1.044 361 T CA 1.306 63.409 62.100 0.006 0.000 1.139 361 T CB -0.427 68.451 68.868 0.018 0.000 0.867 361 T HN 0.369 nan 8.240 nan 0.000 0.454 362 Y N 1.638 121.945 120.300 0.012 0.000 2.145 362 Y HA -0.106 4.448 4.550 0.007 0.000 0.286 362 Y C 2.032 177.978 175.900 0.076 0.000 1.145 362 Y CA 1.000 59.132 58.100 0.053 0.000 1.148 362 Y CB -0.464 38.038 38.460 0.071 0.000 0.981 362 Y HN 0.139 nan 8.280 nan 0.000 0.507 363 I N -0.030 120.648 120.570 0.180 0.000 2.163 363 I HA -0.381 3.792 4.170 0.006 0.000 0.243 363 I C 2.469 178.587 176.117 0.001 0.000 1.085 363 I CA 1.248 62.612 61.300 0.107 0.000 1.347 363 I CB -0.395 37.666 38.000 0.101 0.000 1.044 363 I HN 0.222 nan 8.210 nan 0.000 0.408 364 R N 0.400 120.891 120.500 -0.015 0.000 2.082 364 R HA -0.145 4.198 4.340 0.006 0.000 0.234 364 R C 2.260 178.533 176.300 -0.044 0.000 1.136 364 R CA 1.838 57.923 56.100 -0.023 0.000 0.935 364 R CB -1.361 28.924 30.300 -0.025 0.000 0.842 364 R HN 0.413 nan 8.270 nan 0.000 0.430 365 C N 0.165 119.417 119.300 -0.079 0.000 2.514 365 C HA 0.184 4.648 4.460 0.006 0.000 0.271 365 C C 2.083 176.977 174.990 -0.159 0.000 1.399 365 C CA -0.020 58.942 59.018 -0.093 0.000 1.765 365 C CB -0.365 27.333 27.740 -0.070 0.000 1.893 365 C HN 0.347 nan 8.230 nan 0.000 0.531 366 R N -0.969 119.347 120.500 -0.306 0.000 2.453 366 R HA 0.164 4.508 4.340 0.006 0.000 0.233 366 R C -0.011 176.192 176.300 -0.161 0.000 0.895 366 R CA 0.071 55.943 56.100 -0.381 0.000 1.028 366 R CB -0.348 29.391 30.300 -0.935 0.000 1.255 366 R HN 0.590 nan 8.270 nan 0.000 0.571 367 H N 3.535 122.508 119.070 -0.162 0.000 2.623 367 H HA 0.259 4.818 4.556 0.006 0.000 0.299 367 H C -2.110 173.216 175.328 -0.003 0.000 1.052 367 H CA -1.876 54.159 56.048 -0.022 0.000 1.231 367 H CB 1.388 31.065 29.762 -0.141 0.000 1.389 367 H HN -0.113 nan 8.280 nan 0.000 0.469 368 P HA 0.075 nan 4.420 nan 0.000 0.272 368 P C -2.768 174.637 177.300 0.176 0.000 1.223 368 P CA -1.406 61.777 63.100 0.139 0.000 0.784 368 P CB 0.974 32.725 31.700 0.084 0.000 0.923 369 P HA 0.174 nan 4.420 nan 0.000 0.274 369 P C -1.564 175.781 177.300 0.075 0.000 1.237 369 P CA -1.239 61.910 63.100 0.081 0.000 0.793 369 P CB -0.242 31.487 31.700 0.048 0.000 0.977 370 P HA 0.017 nan 4.420 nan 0.000 0.240 370 P C 1.633 178.979 177.300 0.075 0.000 1.190 370 P CA 0.606 63.736 63.100 0.051 0.000 0.781 370 P CB -0.422 31.289 31.700 0.018 0.000 0.931 371 G N 1.779 110.635 108.800 0.094 0.000 2.485 371 G HA2 -0.276 3.687 3.960 0.006 0.000 0.221 371 G HA3 -0.276 3.687 3.960 0.006 0.000 0.221 371 G C 1.643 176.455 174.900 -0.146 0.000 1.115 371 G CA 1.250 46.388 45.100 0.063 0.000 0.751 371 G HN 0.500 nan 8.290 nan 0.000 0.567 372 S N -0.454 115.180 115.700 -0.110 0.000 2.522 372 S HA 0.011 4.485 4.470 0.006 0.000 0.227 372 S C 1.062 175.622 174.600 -0.066 0.000 0.986 372 S CA -0.060 58.011 58.200 -0.215 0.000 0.929 372 S CB -0.264 62.903 63.200 -0.055 0.000 0.769 372 S HN 0.476 nan 8.310 nan 0.000 0.529 373 H N 3.611 122.633 119.070 -0.080 0.000 3.248 373 H HA 0.108 4.667 4.556 0.006 0.000 0.258 373 H C 0.631 175.933 175.328 -0.044 0.000 0.923 373 H CA 0.889 56.910 56.048 -0.044 0.000 1.416 373 H CB -0.365 29.380 29.762 -0.027 0.000 1.523 373 H HN 0.212 nan 8.280 nan 0.000 0.528 374 Q N 2.689 122.251 119.800 -0.397 0.000 2.468 374 Q HA -0.257 4.086 4.340 0.006 0.000 0.256 374 Q C 1.364 177.258 176.000 -0.177 0.000 0.984 374 Q CA 0.917 56.518 55.803 -0.337 0.000 1.110 374 Q CB -1.803 26.616 28.738 -0.531 0.000 1.527 374 Q HN 0.657 nan 8.270 nan 0.000 0.535 375 L N -0.416 120.729 121.223 -0.130 0.000 2.012 375 L HA -0.171 4.173 4.340 0.006 0.000 0.210 375 L C 2.109 178.962 176.870 -0.028 0.000 1.073 375 L CA 2.529 57.302 54.840 -0.113 0.000 0.748 375 L CB -0.687 41.253 42.059 -0.198 0.000 0.891 375 L HN 0.404 nan 8.230 nan 0.000 0.431 376 Y N 0.307 120.552 120.300 -0.092 0.000 2.097 376 Y HA -0.270 4.284 4.550 0.005 0.000 0.282 376 Y C 2.422 178.291 175.900 -0.052 0.000 1.152 376 Y CA 1.942 60.011 58.100 -0.052 0.000 1.136 376 Y CB -0.870 37.571 38.460 -0.032 0.000 0.975 376 Y HN 0.251 nan 8.280 nan 0.000 0.498 377 A N 0.340 123.097 122.820 -0.105 0.000 1.940 377 A HA -0.232 4.092 4.320 0.006 0.000 0.219 377 A C 2.237 179.708 177.584 -0.188 0.000 1.176 377 A CA 2.125 54.050 52.037 -0.187 0.000 0.631 377 A CB -0.612 18.337 19.000 -0.086 0.000 0.814 377 A HN 0.562 nan 8.150 nan 0.000 0.446 378 K N -1.063 119.250 120.400 -0.146 0.000 2.097 378 K HA -0.024 4.300 4.320 0.006 0.000 0.205 378 K C 2.051 178.576 176.600 -0.126 0.000 1.050 378 K CA 1.518 57.732 56.287 -0.122 0.000 0.938 378 K CB -0.255 32.180 32.500 -0.108 0.000 0.718 378 K HN 0.523 nan 8.250 nan 0.000 0.442 379 M N 0.470 119.980 119.600 -0.150 0.000 2.132 379 M HA -0.111 4.372 4.480 0.006 0.000 0.263 379 M C 2.127 178.333 176.300 -0.157 0.000 1.065 379 M CA 1.478 56.700 55.300 -0.130 0.000 1.122 379 M CB -0.213 32.326 32.600 -0.101 0.000 1.365 379 M HN 0.093 nan 8.290 nan 0.000 0.411 380 I N -0.089 120.309 120.570 -0.287 0.000 2.361 380 I HA -0.272 3.902 4.170 0.006 0.000 0.251 380 I C 2.537 178.575 176.117 -0.132 0.000 1.133 380 I CA 1.073 62.219 61.300 -0.258 0.000 1.413 380 I CB -0.416 37.349 38.000 -0.392 0.000 1.073 380 I HN 0.340 nan 8.210 nan 0.000 0.424 381 Q N 1.439 121.171 119.800 -0.115 0.000 2.170 381 Q HA -0.186 4.157 4.340 0.006 0.000 0.203 381 Q C 2.002 178.005 176.000 0.004 0.000 0.976 381 Q CA 1.571 57.341 55.803 -0.055 0.000 0.858 381 Q CB -0.012 28.694 28.738 -0.054 0.000 0.907 381 Q HN 0.174 nan 8.270 nan 0.000 0.433 382 K N 0.006 120.418 120.400 0.021 0.000 2.148 382 K HA -0.029 4.294 4.320 0.006 0.000 0.204 382 K C 1.988 178.703 176.600 0.192 0.000 1.050 382 K CA 0.866 57.254 56.287 0.168 0.000 0.942 382 K CB -0.328 32.240 32.500 0.114 0.000 0.724 382 K HN 0.335 nan 8.250 nan 0.000 0.446 383 L N 0.286 121.544 121.223 0.059 0.000 2.141 383 L HA -0.095 4.248 4.340 0.006 0.000 0.209 383 L C 2.451 179.315 176.870 -0.010 0.000 1.094 383 L CA 0.983 55.831 54.840 0.014 0.000 0.763 383 L CB -0.549 41.499 42.059 -0.019 0.000 0.908 383 L HN 0.054 nan 8.230 nan 0.000 0.437 384 A N -0.020 122.797 122.820 -0.005 0.000 1.898 384 A HA -0.193 4.131 4.320 0.006 0.000 0.216 384 A C 1.897 179.473 177.584 -0.013 0.000 1.181 384 A CA 1.714 53.742 52.037 -0.015 0.000 0.620 384 A CB -0.422 18.569 19.000 -0.014 0.000 0.819 384 A HN 0.305 nan 8.150 nan 0.000 0.442 385 D N 0.154 120.570 120.400 0.027 0.000 2.144 385 D HA -0.116 4.527 4.640 0.006 0.000 0.199 385 D C 1.867 178.100 176.300 -0.111 0.000 0.984 385 D CA 0.931 54.948 54.000 0.028 0.000 0.834 385 D CB -0.329 40.596 40.800 0.208 0.000 0.955 385 D HN 0.444 nan 8.370 nan 0.000 0.465 386 L N 0.393 121.515 121.223 -0.168 0.000 2.093 386 L HA -0.120 4.224 4.340 0.006 0.000 0.208 386 L C 2.479 179.237 176.870 -0.188 0.000 1.085 386 L CA 0.781 55.441 54.840 -0.300 0.000 0.755 386 L CB -0.136 41.770 42.059 -0.255 0.000 0.904 386 L HN -0.078 nan 8.230 nan 0.000 0.435 387 R N -0.549 119.884 120.500 -0.111 0.000 2.091 387 R HA -0.148 4.195 4.340 0.006 0.000 0.238 387 R C 2.530 178.782 176.300 -0.081 0.000 1.136 387 R CA 1.636 57.687 56.100 -0.083 0.000 0.959 387 R CB -1.207 29.062 30.300 -0.052 0.000 0.856 387 R HN 0.300 nan 8.270 nan 0.000 0.437 388 S N 0.598 116.252 115.700 -0.076 0.000 2.368 388 S HA -0.029 4.444 4.470 0.006 0.000 0.224 388 S C 2.086 176.638 174.600 -0.080 0.000 1.029 388 S CA 0.750 58.913 58.200 -0.061 0.000 0.988 388 S CB -0.091 63.084 63.200 -0.042 0.000 0.838 388 S HN 0.226 nan 8.310 nan 0.000 0.462 389 L N 1.817 122.961 121.223 -0.131 0.000 2.056 389 L HA -0.091 4.253 4.340 0.006 0.000 0.207 389 L C 2.765 179.556 176.870 -0.131 0.000 1.078 389 L CA 1.362 56.110 54.840 -0.154 0.000 0.749 389 L CB -0.747 41.146 42.059 -0.276 0.000 0.901 389 L HN 0.394 nan 8.230 nan 0.000 0.433 390 N N 0.615 119.223 118.700 -0.153 0.000 2.069 390 N HA -0.278 4.465 4.740 0.006 0.000 0.191 390 N C 1.795 177.264 175.510 -0.069 0.000 1.031 390 N CA 1.970 54.936 53.050 -0.140 0.000 0.852 390 N CB -0.022 38.381 38.487 -0.141 0.000 1.018 390 N HN 0.416 nan 8.380 nan 0.000 0.423 391 E N 0.004 120.169 120.200 -0.057 0.000 2.058 391 E HA -0.240 4.113 4.350 0.006 0.000 0.194 391 E C 1.667 178.257 176.600 -0.017 0.000 0.997 391 E CA 1.463 57.844 56.400 -0.032 0.000 0.801 391 E CB -0.172 29.510 29.700 -0.029 0.000 0.746 391 E HN 0.335 nan 8.360 nan 0.000 0.450 392 E N 0.022 120.209 120.200 -0.021 0.000 2.107 392 E HA -0.213 4.141 4.350 0.006 0.000 0.191 392 E C 1.958 178.549 176.600 -0.014 0.000 0.982 392 E CA 1.384 57.775 56.400 -0.015 0.000 0.809 392 E CB -0.355 29.332 29.700 -0.021 0.000 0.756 392 E HN 0.432 nan 8.360 nan 0.000 0.459 393 H N -0.320 118.681 119.070 -0.115 0.000 2.353 393 H HA -0.008 4.552 4.556 0.006 0.000 0.300 393 H C 1.783 177.085 175.328 -0.044 0.000 1.090 393 H CA 1.773 57.738 56.048 -0.138 0.000 1.327 393 H CB 0.082 29.685 29.762 -0.265 0.000 1.383 393 H HN 0.169 nan 8.280 nan 0.000 0.508 394 S N 0.666 116.372 115.700 0.009 0.000 2.370 394 S HA -0.116 4.357 4.470 0.006 0.000 0.226 394 S C 2.104 176.728 174.600 0.040 0.000 1.033 394 S CA 1.299 59.511 58.200 0.019 0.000 1.011 394 S CB -0.008 63.198 63.200 0.010 0.000 0.852 394 S HN 0.473 nan 8.310 nan 0.000 0.457 395 K N 1.086 121.495 120.400 0.016 0.000 2.026 395 K HA -0.071 4.253 4.320 0.006 0.000 0.208 395 K C 2.414 179.026 176.600 0.020 0.000 1.048 395 K CA 1.223 57.525 56.287 0.024 0.000 0.929 395 K CB -0.187 32.322 32.500 0.015 0.000 0.713 395 K HN 0.419 nan 8.250 nan 0.000 0.439 396 Q N -0.492 119.315 119.800 0.012 0.000 2.230 396 Q HA -0.167 4.177 4.340 0.006 0.000 0.202 396 Q C 1.866 177.847 176.000 -0.030 0.000 0.963 396 Q CA 1.114 56.933 55.803 0.026 0.000 0.866 396 Q CB -0.122 28.724 28.738 0.180 0.000 0.931 396 Q HN 0.375 nan 8.270 nan 0.000 0.452 397 Y N 1.607 121.805 120.300 -0.169 0.000 2.200 397 Y HA -0.140 4.413 4.550 0.006 0.000 0.290 397 Y C 2.064 177.931 175.900 -0.056 0.000 1.137 397 Y CA 1.389 59.388 58.100 -0.169 0.000 1.163 397 Y CB 0.095 38.413 38.460 -0.237 0.000 0.988 397 Y HN -0.113 nan 8.280 nan 0.000 0.518 398 R N -0.641 119.841 120.500 -0.029 0.000 2.092 398 R HA -0.117 4.227 4.340 0.006 0.000 0.231 398 R C 2.398 178.699 176.300 0.002 0.000 1.119 398 R CA 1.410 57.487 56.100 -0.037 0.000 0.970 398 R CB -0.365 29.976 30.300 0.068 0.000 0.864 398 R HN 0.262 nan 8.270 nan 0.000 0.440 399 S N 0.925 116.623 115.700 -0.002 0.000 2.368 399 S HA -0.081 4.392 4.470 0.006 0.000 0.224 399 S C 1.806 176.386 174.600 -0.034 0.000 1.029 399 S CA 0.916 59.120 58.200 0.008 0.000 0.988 399 S CB -0.078 63.093 63.200 -0.049 0.000 0.838 399 S HN 0.052 nan 8.310 nan 0.000 0.462 400 L N 2.049 123.186 121.223 -0.144 0.000 1.988 400 L HA -0.026 4.317 4.340 0.006 0.000 0.207 400 L C 2.611 179.368 176.870 -0.188 0.000 1.071 400 L CA 1.890 56.618 54.840 -0.188 0.000 0.744 400 L CB -1.295 40.597 42.059 -0.278 0.000 0.893 400 L HN 0.414 nan 8.230 nan 0.000 0.433 401 S N -1.336 114.143 115.700 -0.368 0.000 2.595 401 S HA -0.165 4.309 4.470 0.006 0.000 0.235 401 S C 1.936 176.448 174.600 -0.146 0.000 0.974 401 S CA 0.269 58.258 58.200 -0.351 0.000 0.942 401 S CB -1.022 61.767 63.200 -0.686 0.000 0.766 401 S HN 0.287 nan 8.310 nan 0.000 0.536 402 F N 2.161 121.995 119.950 -0.193 0.000 2.075 402 F HA 0.098 4.628 4.527 0.006 0.000 0.297 402 F C 1.355 177.100 175.800 -0.092 0.000 1.113 402 F CA 1.159 59.088 58.000 -0.118 0.000 1.218 402 F CB -0.460 38.481 39.000 -0.098 0.000 0.984 402 F HN 0.285 nan 8.300 nan 0.000 0.472 403 Q N 0.884 120.847 119.800 0.272 0.000 2.295 403 Q HA 0.118 4.462 4.340 0.006 0.000 0.259 403 Q C -1.845 174.179 176.000 0.040 0.000 0.976 403 Q CA -1.824 54.077 55.803 0.163 0.000 0.923 403 Q CB 1.540 30.334 28.738 0.094 0.000 1.185 403 Q HN 0.016 nan 8.270 nan 0.000 0.410 404 P HA -0.272 nan 4.420 nan 0.000 0.217 404 P C 0.393 177.688 177.300 -0.008 0.000 1.148 404 P CA 1.616 64.711 63.100 -0.009 0.000 0.834 404 P CB 0.132 31.828 31.700 -0.007 0.000 0.783 405 E N -1.016 119.184 120.200 0.000 0.000 2.153 405 E HA -0.202 4.152 4.350 0.006 0.000 0.194 405 E C 1.400 177.993 176.600 -0.012 0.000 0.988 405 E CA 1.103 57.500 56.400 -0.004 0.000 0.811 405 E CB -0.745 28.955 29.700 -0.001 0.000 0.746 405 E HN 0.278 nan 8.360 nan 0.000 0.466 406 N N 0.687 119.375 118.700 -0.021 0.000 2.368 406 N HA -0.057 4.686 4.740 0.006 0.000 0.178 406 N C 1.821 177.307 175.510 -0.041 0.000 1.021 406 N CA 1.049 54.078 53.050 -0.035 0.000 0.875 406 N CB -0.248 38.204 38.487 -0.057 0.000 1.020 406 N HN 0.094 nan 8.380 nan 0.000 0.433 407 S N 0.856 116.526 115.700 -0.050 0.000 2.465 407 S HA -0.010 4.463 4.470 0.006 0.000 0.241 407 S C 1.734 176.322 174.600 -0.020 0.000 1.000 407 S CA 0.625 58.795 58.200 -0.049 0.000 0.964 407 S CB -0.126 63.038 63.200 -0.060 0.000 0.763 407 S HN 0.256 nan 8.310 nan 0.000 0.512 408 M N 0.094 119.684 119.600 -0.017 0.000 2.419 408 M HA 0.086 4.569 4.480 0.006 0.000 0.264 408 M C 1.102 177.398 176.300 -0.007 0.000 1.082 408 M CA 1.022 56.316 55.300 -0.010 0.000 1.119 408 M CB 0.060 32.655 32.600 -0.008 0.000 1.398 408 M HN 0.031 nan 8.290 nan 0.000 0.453 409 K N 0.490 120.886 120.400 -0.007 0.000 2.444 409 K HA 0.231 4.555 4.320 0.006 0.000 0.193 409 K C 0.621 177.217 176.600 -0.006 0.000 1.024 409 K CA 0.251 56.536 56.287 -0.004 0.000 1.077 409 K CB -0.035 32.464 32.500 -0.002 0.000 0.833 409 K HN 0.376 nan 8.250 nan 0.000 0.517 410 L N 0.552 121.774 121.223 -0.001 0.000 2.642 410 L HA 0.205 4.548 4.340 0.006 0.000 0.229 410 L C 1.078 177.934 176.870 -0.023 0.000 1.179 410 L CA -0.623 54.218 54.840 0.002 0.000 0.834 410 L CB 0.259 42.351 42.059 0.055 0.000 1.515 410 L HN -0.011 nan 8.230 nan 0.000 0.512 411 T N -4.358 110.169 114.554 -0.045 0.000 2.948 411 T HA 0.389 4.742 4.350 0.006 0.000 0.285 411 T C -2.231 172.437 174.700 -0.054 0.000 1.019 411 T CA -1.822 60.241 62.100 -0.062 0.000 1.013 411 T CB 1.821 70.628 68.868 -0.102 0.000 1.117 411 T HN 0.220 nan 8.240 nan 0.000 0.533 412 P HA 0.037 nan 4.420 nan 0.000 0.217 412 P C 1.651 178.910 177.300 -0.069 0.000 1.151 412 P CA 0.140 63.213 63.100 -0.044 0.000 0.828 412 P CB -0.001 31.678 31.700 -0.035 0.000 0.788 413 L N -0.538 120.625 121.223 -0.099 0.000 2.046 413 L HA -0.115 4.228 4.340 0.006 0.000 0.208 413 L C 2.131 178.870 176.870 -0.217 0.000 1.077 413 L CA 1.810 56.567 54.840 -0.139 0.000 0.747 413 L CB -1.148 40.822 42.059 -0.149 0.000 0.896 413 L HN -0.198 nan 8.230 nan 0.000 0.432 414 V N -0.393 119.371 119.914 -0.250 0.000 2.343 414 V HA -0.303 3.821 4.120 0.006 0.000 0.247 414 V C 2.561 178.532 176.094 -0.204 0.000 1.051 414 V CA 2.011 64.080 62.300 -0.386 0.000 1.036 414 V CB -0.489 31.183 31.823 -0.252 0.000 0.654 414 V HN 0.435 nan 8.190 nan 0.000 0.451 415 L N -0.365 120.833 121.223 -0.042 0.000 2.083 415 L HA -0.194 4.150 4.340 0.006 0.000 0.209 415 L C 2.588 179.477 176.870 0.032 0.000 1.083 415 L CA 1.856 56.736 54.840 0.067 0.000 0.752 415 L CB -0.462 41.626 42.059 0.049 0.000 0.899 415 L HN 0.423 nan 8.230 nan 0.000 0.433 416 E N -0.148 120.032 120.200 -0.033 0.000 2.047 416 E HA -0.173 4.180 4.350 0.006 0.000 0.191 416 E C 2.204 178.785 176.600 -0.031 0.000 0.987 416 E CA 1.320 57.703 56.400 -0.027 0.000 0.799 416 E CB 0.212 29.886 29.700 -0.045 0.000 0.752 416 E HN 0.249 nan 8.360 nan 0.000 0.449 417 V N 0.518 120.367 119.914 -0.108 0.000 2.323 417 V HA -0.161 3.963 4.120 0.006 0.000 0.244 417 V C 1.759 177.899 176.094 0.076 0.000 1.041 417 V CA 1.359 63.605 62.300 -0.090 0.000 1.025 417 V CB -0.421 31.245 31.823 -0.261 0.000 0.656 417 V HN 0.300 nan 8.190 nan 0.000 0.451 418 F N 0.682 120.538 119.950 -0.156 0.000 2.695 418 F HA 0.429 4.962 4.527 0.010 0.000 0.301 418 F C 1.390 177.118 175.800 -0.121 0.000 1.182 418 F CA 0.163 57.984 58.000 -0.297 0.000 1.412 418 F CB -0.418 38.111 39.000 -0.786 0.000 1.056 418 F HN 0.391 nan 8.300 nan 0.000 0.522 419 G N 0.000 108.896 108.800 0.159 0.000 5.446 419 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 419 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 419 G CA 0.000 45.191 45.100 0.152 0.000 0.502 419 G HN 0.000 nan 8.290 nan 0.000 0.925