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 2zam_1_A DATA FIRST_RESID 123 DATA SEQUENCE AIVIERPNVK WSDVAGLEGA KEALKEAVIL PIKFPHLFTG KRTPWRGILL DATA SEQUENCE FGPPGTGKSY LAKAVATEAN NSTFFSISSS DLVSXXXXXS EKLVKNLFQL DATA SEQUENCE ARENKPSIIF IDEIDSXXXX XXXXXSEAAR RIKTEFLVQM QGVGVDNDGI DATA SEQUENCE LVLGATNIPW VLDSAIRRRF EKRIYIPLPE AHARAAMFRL HLGSTQNSLT DATA SEQUENCE EADFQELGRK TDGYSGADIS IIVRDALMQP VRKVQSATHF KKVRGPSRAD DATA SEQUENCE PNCIVNDLLT PCSPGDPGAI EMTWMDVPGD KLLEPVVSMW DMLRSLSSTK DATA SEQUENCE PTVNEQDLLK LKKFTEDFGQ EG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 123 A C 0.000 177.593 177.584 0.015 0.000 1.274 123 A CA 0.000 52.043 52.037 0.010 0.000 0.836 123 A CB 0.000 19.001 19.000 0.002 0.000 0.831 124 I N 3.023 123.601 120.570 0.013 0.000 2.312 124 I HA 0.421 4.593 4.170 0.003 0.000 0.290 124 I C 0.296 176.448 176.117 0.059 0.000 1.008 124 I CA -0.969 60.343 61.300 0.021 0.000 1.226 124 I CB 1.727 39.715 38.000 -0.019 0.000 1.371 124 I HN 0.367 nan 8.210 nan 0.000 0.468 125 V N 6.000 125.969 119.914 0.092 0.000 2.637 125 V HA 0.176 4.298 4.120 0.003 0.000 0.296 125 V C 0.310 176.514 176.094 0.183 0.000 1.046 125 V CA 0.048 62.424 62.300 0.127 0.000 1.066 125 V CB 0.934 32.849 31.823 0.153 0.000 0.968 125 V HN 0.654 nan 8.190 nan 0.000 0.483 126 I N 1.350 122.029 120.570 0.182 0.000 3.491 126 I HA 0.479 4.651 4.170 0.003 0.000 0.332 126 I C 0.484 176.712 176.117 0.185 0.000 1.565 126 I CA -0.503 60.953 61.300 0.260 0.000 1.050 126 I CB -0.522 37.626 38.000 0.246 0.000 1.348 126 I HN 0.536 nan 8.210 nan 0.000 0.506 127 E N 3.478 123.771 120.200 0.155 0.000 2.415 127 E HA 0.132 4.484 4.350 0.003 0.000 0.262 127 E C 0.397 177.015 176.600 0.030 0.000 1.038 127 E CA 0.035 56.479 56.400 0.074 0.000 0.921 127 E CB 0.806 30.522 29.700 0.027 0.000 0.950 127 E HN 0.476 nan 8.360 nan 0.000 0.438 128 R N 2.690 123.173 120.500 -0.028 0.000 2.575 128 R HA 0.375 4.717 4.340 0.003 0.000 0.281 128 R C -2.090 174.144 176.300 -0.110 0.000 1.272 128 R CA -1.478 54.579 56.100 -0.072 0.000 1.417 128 R CB 0.230 30.496 30.300 -0.057 0.000 1.121 128 R HN 0.175 nan 8.270 nan 0.000 0.583 129 P HA -0.028 nan 4.420 nan 0.000 0.274 129 P C -0.835 176.332 177.300 -0.222 0.000 1.264 129 P CA -0.326 62.628 63.100 -0.243 0.000 0.795 129 P CB 0.578 32.018 31.700 -0.433 0.000 1.064 130 N N -0.408 118.152 118.700 -0.233 0.000 2.701 130 N HA 0.240 4.982 4.740 0.003 0.000 0.258 130 N C -2.158 173.221 175.510 -0.219 0.000 1.262 130 N CA -0.257 52.670 53.050 -0.204 0.000 0.780 130 N CB 0.856 39.260 38.487 -0.139 0.000 1.380 130 N HN 0.039 nan 8.380 nan 0.000 0.548 131 V N 4.269 124.005 119.914 -0.296 0.000 2.516 131 V HA 0.269 4.391 4.120 0.003 0.000 0.271 131 V C 0.136 176.039 176.094 -0.317 0.000 0.992 131 V CA -0.862 61.247 62.300 -0.318 0.000 0.857 131 V CB 1.254 32.735 31.823 -0.570 0.000 1.047 131 V HN 0.380 nan 8.190 nan 0.000 0.455 132 K N 1.883 122.157 120.400 -0.209 0.000 2.234 132 K HA 0.094 4.416 4.320 0.003 0.000 0.251 132 K C 1.101 177.632 176.600 -0.115 0.000 1.011 132 K CA 0.078 56.242 56.287 -0.204 0.000 0.889 132 K CB 0.938 33.383 32.500 -0.091 0.000 1.011 132 K HN 0.625 nan 8.250 nan 0.000 0.505 133 W N 0.819 122.073 121.300 -0.076 0.000 2.335 133 W HA -0.228 4.434 4.660 0.003 0.000 0.311 133 W C 2.331 178.824 176.519 -0.044 0.000 1.213 133 W CA 0.980 58.285 57.345 -0.066 0.000 1.274 133 W CB -0.307 29.124 29.460 -0.048 0.000 1.148 133 W HN 0.506 nan 8.180 nan 0.000 0.498 134 S N 0.159 115.991 115.700 0.220 0.000 2.420 134 S HA -0.231 4.241 4.470 0.003 0.000 0.237 134 S C 1.114 175.770 174.600 0.093 0.000 1.023 134 S CA 1.669 59.939 58.200 0.118 0.000 0.991 134 S CB -0.537 62.706 63.200 0.073 0.000 0.792 134 S HN 0.303 nan 8.310 nan 0.000 0.488 135 D N 0.980 121.437 120.400 0.094 0.000 2.178 135 D HA -0.015 4.627 4.640 0.003 0.000 0.202 135 D C 0.504 176.930 176.300 0.210 0.000 0.974 135 D CA 0.561 54.636 54.000 0.126 0.000 0.841 135 D CB -0.209 40.670 40.800 0.132 0.000 0.953 135 D HN 0.203 nan 8.370 nan 0.000 0.478 136 V N 1.758 121.795 119.914 0.204 0.000 2.470 136 V HA 0.208 4.330 4.120 0.003 0.000 0.276 136 V C 0.576 176.743 176.094 0.123 0.000 1.040 136 V CA -0.727 61.704 62.300 0.218 0.000 1.008 136 V CB 0.852 32.787 31.823 0.187 0.000 0.990 136 V HN 0.081 nan 8.190 nan 0.000 0.477 137 A N 5.357 128.229 122.820 0.088 0.000 2.475 137 A HA 0.565 4.887 4.320 0.003 0.000 0.293 137 A C 1.328 178.932 177.584 0.033 0.000 1.252 137 A CA 0.678 52.742 52.037 0.046 0.000 0.920 137 A CB -0.938 18.078 19.000 0.027 0.000 1.125 137 A HN 1.834 nan 8.150 nan 0.000 0.528 138 G N 1.874 110.686 108.800 0.020 0.000 2.652 138 G HA2 -0.138 3.824 3.960 0.003 0.000 0.278 138 G HA3 -0.138 3.824 3.960 0.003 0.000 0.278 138 G C 0.448 175.326 174.900 -0.038 0.000 1.263 138 G CA -0.032 45.064 45.100 -0.007 0.000 0.966 138 G HN 1.629 nan 8.290 nan 0.000 0.544 139 L N 1.968 123.164 121.223 -0.045 0.000 4.400 139 L HA -0.232 4.110 4.340 0.003 0.000 0.520 139 L C 2.516 179.314 176.870 -0.120 0.000 0.966 139 L CA 2.336 57.128 54.840 -0.080 0.000 0.917 139 L CB -1.747 40.264 42.059 -0.080 0.000 1.862 139 L HN 0.905 nan 8.230 nan 0.000 1.013 140 E N -0.668 119.459 120.200 -0.122 0.000 2.130 140 E HA -0.203 4.149 4.350 0.003 0.000 0.196 140 E C 2.147 178.651 176.600 -0.161 0.000 0.998 140 E CA 1.536 57.833 56.400 -0.172 0.000 0.806 140 E CB -0.794 28.826 29.700 -0.134 0.000 0.738 140 E HN 0.524 nan 8.360 nan 0.000 0.459 141 G N 0.778 109.513 108.800 -0.108 0.000 2.479 141 G HA2 -0.091 3.871 3.960 0.003 0.000 0.220 141 G HA3 -0.091 3.871 3.960 0.003 0.000 0.220 141 G C 1.642 176.482 174.900 -0.099 0.000 1.115 141 G CA 1.360 46.410 45.100 -0.084 0.000 0.757 141 G HN 0.549 nan 8.290 nan 0.000 0.560 142 A N 0.532 123.275 122.820 -0.128 0.000 1.909 142 A HA 0.287 4.609 4.320 0.003 0.000 0.209 142 A C 2.184 179.657 177.584 -0.185 0.000 1.247 142 A CA 1.259 53.214 52.037 -0.136 0.000 0.660 142 A CB -0.118 18.797 19.000 -0.142 0.000 0.910 142 A HN 0.249 nan 8.150 nan 0.000 0.465 143 K N 0.668 120.909 120.400 -0.265 0.000 2.089 143 K HA -0.266 4.056 4.320 0.003 0.000 0.210 143 K C 2.024 178.328 176.600 -0.494 0.000 1.048 143 K CA 1.969 57.949 56.287 -0.512 0.000 0.926 143 K CB -0.274 31.835 32.500 -0.653 0.000 0.714 143 K HN 0.840 nan 8.250 nan 0.000 0.448 144 E N 1.010 121.017 120.200 -0.322 0.000 2.031 144 E HA -0.203 4.149 4.350 0.003 0.000 0.193 144 E C 2.119 178.625 176.600 -0.156 0.000 0.994 144 E CA 1.230 57.495 56.400 -0.226 0.000 0.800 144 E CB -0.373 29.239 29.700 -0.147 0.000 0.752 144 E HN 0.229 nan 8.360 nan 0.000 0.447 145 A N 1.587 124.328 122.820 -0.130 0.000 1.958 145 A HA -0.173 4.149 4.320 0.003 0.000 0.221 145 A C 2.304 179.832 177.584 -0.094 0.000 1.178 145 A CA 1.515 53.492 52.037 -0.099 0.000 0.642 145 A CB -0.518 18.431 19.000 -0.084 0.000 0.816 145 A HN 0.317 nan 8.150 nan 0.000 0.453 146 L N -0.639 120.527 121.223 -0.094 0.000 1.993 146 L HA -0.108 4.234 4.340 0.003 0.000 0.206 146 L C 2.368 179.260 176.870 0.036 0.000 1.074 146 L CA 2.065 56.900 54.840 -0.008 0.000 0.746 146 L CB -1.519 40.578 42.059 0.065 0.000 0.896 146 L HN 0.431 nan 8.230 nan 0.000 0.435 147 K N 0.066 120.457 120.400 -0.015 0.000 2.049 147 K HA -0.295 4.027 4.320 0.003 0.000 0.219 147 K C 1.914 178.569 176.600 0.093 0.000 1.056 147 K CA 2.165 58.502 56.287 0.084 0.000 0.946 147 K CB -0.182 32.296 32.500 -0.037 0.000 0.723 147 K HN 0.193 nan 8.250 nan 0.000 0.453 148 E N 0.250 120.475 120.200 0.041 0.000 2.019 148 E HA -0.222 4.130 4.350 0.003 0.000 0.208 148 E C 1.891 178.554 176.600 0.105 0.000 1.030 148 E CA 1.845 58.296 56.400 0.084 0.000 0.856 148 E CB -0.373 29.340 29.700 0.022 0.000 0.781 148 E HN 0.412 nan 8.360 nan 0.000 0.471 149 A N -0.388 122.406 122.820 -0.044 0.000 2.186 149 A HA -0.119 4.203 4.320 0.003 0.000 0.219 149 A C 1.888 179.565 177.584 0.155 0.000 1.159 149 A CA 1.644 53.624 52.037 -0.095 0.000 0.680 149 A CB -0.067 18.736 19.000 -0.328 0.000 0.787 149 A HN 0.147 nan 8.150 nan 0.000 0.467 150 V N -2.097 117.888 119.914 0.119 0.000 3.442 150 V HA 0.069 4.191 4.120 0.003 0.000 0.205 150 V C 1.905 178.030 176.094 0.052 0.000 1.320 150 V CA 0.463 62.824 62.300 0.102 0.000 1.306 150 V CB -0.719 31.176 31.823 0.120 0.000 1.267 150 V HN 0.281 nan 8.190 nan 0.000 0.538 151 I N 1.120 121.752 120.570 0.104 0.000 2.127 151 I HA -0.222 3.950 4.170 0.003 0.000 0.241 151 I C 2.363 178.523 176.117 0.073 0.000 1.075 151 I CA 1.770 63.123 61.300 0.089 0.000 1.334 151 I CB -0.803 37.300 38.000 0.173 0.000 1.040 151 I HN 0.220 nan 8.210 nan 0.000 0.405 152 L N 0.025 121.344 121.223 0.160 0.000 1.997 152 L HA -0.216 4.126 4.340 0.003 0.000 0.216 152 L C -0.092 176.850 176.870 0.121 0.000 1.074 152 L CA 1.819 56.849 54.840 0.316 0.000 0.763 152 L CB -2.497 39.818 42.059 0.427 0.000 0.890 152 L HN 0.191 nan 8.230 nan 0.000 0.434 153 P HA -0.173 nan 4.420 nan 0.000 0.218 153 P C 1.762 178.900 177.300 -0.271 0.000 1.146 153 P CA 1.520 64.111 63.100 -0.849 0.000 0.813 153 P CB 0.064 31.236 31.700 -0.879 0.000 0.778 154 I N -0.984 119.500 120.570 -0.143 0.000 2.296 154 I HA -0.152 4.020 4.170 0.003 0.000 0.242 154 I C 2.417 178.457 176.117 -0.128 0.000 1.087 154 I CA 1.133 62.374 61.300 -0.098 0.000 1.393 154 I CB -0.396 37.561 38.000 -0.073 0.000 1.093 154 I HN -0.151 nan 8.210 nan 0.000 0.421 155 K N 1.188 121.459 120.400 -0.216 0.000 2.097 155 K HA -0.112 4.210 4.320 0.003 0.000 0.206 155 K C -0.036 176.117 176.600 -0.747 0.000 1.049 155 K CA 1.458 57.417 56.287 -0.546 0.000 0.933 155 K CB 0.074 32.094 32.500 -0.800 0.000 0.717 155 K HN 0.171 nan 8.250 nan 0.000 0.442 156 F N -0.039 119.965 119.950 0.091 0.000 2.531 156 F HA 0.328 4.857 4.527 0.003 0.000 0.333 156 F C -2.191 173.618 175.800 0.015 0.000 1.292 156 F CA -2.362 55.668 58.000 0.050 0.000 1.184 156 F CB 1.575 40.531 39.000 -0.073 0.000 1.426 156 F HN -0.061 nan 8.300 nan 0.000 0.559 157 P HA -0.191 nan 4.420 nan 0.000 0.219 157 P C 1.256 178.688 177.300 0.221 0.000 1.146 157 P CA 1.407 64.621 63.100 0.189 0.000 0.808 157 P CB -0.149 31.637 31.700 0.144 0.000 0.779 158 H N -1.465 117.726 119.070 0.201 0.000 2.566 158 H HA 0.171 4.729 4.556 0.003 0.000 0.280 158 H C 0.964 176.386 175.328 0.156 0.000 1.042 158 H CA 0.205 56.345 56.048 0.153 0.000 1.168 158 H CB -0.444 29.393 29.762 0.125 0.000 1.340 158 H HN 0.174 nan 8.280 nan 0.000 0.597 159 L N -0.373 120.791 121.223 -0.098 0.000 3.298 159 L HA 0.292 4.634 4.340 0.003 0.000 0.296 159 L C -1.183 175.627 176.870 -0.100 0.000 1.237 159 L CA -0.024 54.746 54.840 -0.116 0.000 1.038 159 L CB 0.178 42.131 42.059 -0.177 0.000 1.423 159 L HN 0.009 nan 8.230 nan 0.000 0.605 160 F N 0.027 119.956 119.950 -0.035 0.000 2.708 160 F HA 0.419 4.948 4.527 0.003 0.000 0.344 160 F C -0.398 175.379 175.800 -0.039 0.000 1.447 160 F CA -0.208 57.772 58.000 -0.033 0.000 1.140 160 F CB 1.265 40.255 39.000 -0.017 0.000 1.657 160 F HN -0.146 nan 8.300 nan 0.000 0.598 161 T N -1.664 112.921 114.554 0.051 0.000 2.775 161 T HA 0.592 4.944 4.350 0.003 0.000 0.320 161 T C 0.352 175.048 174.700 -0.007 0.000 1.597 161 T CA -0.261 61.858 62.100 0.033 0.000 1.022 161 T CB 1.550 70.450 68.868 0.054 0.000 1.485 161 T HN 0.448 nan 8.240 nan 0.000 0.494 162 G N 0.446 109.241 108.800 -0.009 0.000 2.391 162 G HA2 -0.137 3.825 3.960 0.003 0.000 0.204 162 G HA3 -0.137 3.825 3.960 0.003 0.000 0.204 162 G C 0.510 175.396 174.900 -0.024 0.000 1.012 162 G CA 0.673 45.764 45.100 -0.015 0.000 0.651 162 G HN 0.750 nan 8.290 nan 0.000 0.494 163 K N -0.517 119.862 120.400 -0.036 0.000 2.084 163 K HA 0.030 4.352 4.320 0.003 0.000 0.146 163 K C 0.501 177.066 176.600 -0.059 0.000 2.005 163 K CA 0.721 56.984 56.287 -0.040 0.000 1.016 163 K CB 0.310 32.789 32.500 -0.034 0.000 1.999 163 K HN 0.822 nan 8.250 nan 0.000 0.451 164 R N 0.511 120.965 120.500 -0.076 0.000 2.664 164 R HA 0.735 5.077 4.340 0.003 0.000 0.286 164 R C -0.783 175.451 176.300 -0.110 0.000 0.967 164 R CA -0.440 55.590 56.100 -0.116 0.000 0.933 164 R CB 1.628 31.837 30.300 -0.152 0.000 1.146 164 R HN -0.238 nan 8.270 nan 0.000 0.468 165 T N 2.250 116.678 114.554 -0.210 0.000 2.903 165 T HA 0.412 4.764 4.350 0.003 0.000 0.299 165 T C -2.678 171.737 174.700 -0.475 0.000 1.093 165 T CA -1.402 60.570 62.100 -0.213 0.000 1.002 165 T CB 2.068 70.829 68.868 -0.179 0.000 1.127 165 T HN 0.457 nan 8.240 nan 0.000 0.488 166 P HA 0.147 nan 4.420 nan 0.000 0.271 166 P C -0.439 176.736 177.300 -0.209 0.000 1.218 166 P CA -0.492 62.428 63.100 -0.301 0.000 0.780 166 P CB 0.468 32.094 31.700 -0.124 0.000 0.901 167 W N 3.879 125.220 121.300 0.068 0.000 2.481 167 W HA 0.131 4.792 4.660 0.003 0.000 0.320 167 W C 1.109 177.656 176.519 0.046 0.000 1.209 167 W CA -0.592 56.795 57.345 0.069 0.000 1.400 167 W CB 0.319 29.839 29.460 0.101 0.000 1.361 167 W HN 0.392 nan 8.180 nan 0.000 0.456 168 R N 2.109 122.717 120.500 0.182 0.000 2.115 168 R HA -0.017 4.325 4.340 0.003 0.000 0.230 168 R C 1.165 177.520 176.300 0.092 0.000 1.111 168 R CA 0.401 56.567 56.100 0.109 0.000 0.976 168 R CB -0.433 29.889 30.300 0.036 0.000 0.870 168 R HN 0.357 nan 8.270 nan 0.000 0.445 169 G N 0.853 109.685 108.800 0.054 0.000 2.370 169 G HA2 0.604 4.566 3.960 0.003 0.000 0.317 169 G HA3 0.604 4.566 3.960 0.003 0.000 0.317 169 G C -0.632 174.402 174.900 0.223 0.000 1.162 169 G CA -0.436 44.605 45.100 -0.098 0.000 0.922 169 G HN -0.012 nan 8.290 nan 0.000 0.454 170 I N 1.696 122.542 120.570 0.461 0.000 2.647 170 I HA 0.370 4.542 4.170 0.003 0.000 0.295 170 I C -1.063 175.409 176.117 0.591 0.000 1.078 170 I CA -1.003 60.583 61.300 0.477 0.000 1.048 170 I CB 2.536 40.701 38.000 0.274 0.000 1.239 170 I HN 0.285 nan 8.210 nan 0.000 0.421 171 L N 6.699 128.135 121.223 0.354 0.000 2.322 171 L HA 0.550 4.892 4.340 0.003 0.000 0.281 171 L C -1.179 175.791 176.870 0.168 0.000 1.014 171 L CA -0.219 54.675 54.840 0.091 0.000 0.815 171 L CB 1.409 43.386 42.059 -0.137 0.000 1.247 171 L HN 0.433 nan 8.230 nan 0.000 0.421 172 L N 6.816 128.097 121.223 0.098 0.000 2.262 172 L HA 0.487 4.829 4.340 0.003 0.000 0.288 172 L C -1.010 175.899 176.870 0.065 0.000 1.035 172 L CA -0.442 54.434 54.840 0.059 0.000 0.820 172 L CB 0.352 42.465 42.059 0.089 0.000 1.204 172 L HN 0.638 nan 8.230 nan 0.000 0.424 173 F N 1.352 121.243 119.950 -0.099 0.000 2.581 173 F HA 0.975 5.504 4.527 0.004 0.000 0.311 173 F C -0.095 175.683 175.800 -0.038 0.000 1.113 173 F CA -0.638 57.291 58.000 -0.117 0.000 0.935 173 F CB 1.878 40.739 39.000 -0.232 0.000 1.232 173 F HN 0.441 nan 8.300 nan 0.000 0.445 174 G N 1.850 110.647 108.800 -0.004 0.000 2.342 174 G HA2 0.502 4.464 3.960 0.003 0.000 0.297 174 G HA3 0.502 4.464 3.960 0.003 0.000 0.297 174 G C -3.568 171.357 174.900 0.041 0.000 1.313 174 G CA -1.370 43.703 45.100 -0.044 0.000 0.830 174 G HN 0.484 nan 8.290 nan 0.000 0.506 175 P HA 0.190 nan 4.420 nan 0.000 0.267 175 P C -2.263 175.044 177.300 0.011 0.000 1.201 175 P CA -0.483 62.653 63.100 0.059 0.000 0.775 175 P CB 0.266 31.997 31.700 0.051 0.000 0.854 176 P HA 0.046 nan 4.420 nan 0.000 0.275 176 P C 0.626 177.924 177.300 -0.004 0.000 1.228 176 P CA 0.477 63.581 63.100 0.006 0.000 0.786 176 P CB 0.522 32.229 31.700 0.012 0.000 0.927 177 G N 1.744 110.541 108.800 -0.006 0.000 2.179 177 G HA2 -0.282 3.680 3.960 0.003 0.000 0.260 177 G HA3 -0.282 3.680 3.960 0.003 0.000 0.260 177 G C 0.909 175.800 174.900 -0.014 0.000 0.977 177 G CA 0.537 45.631 45.100 -0.010 0.000 0.641 177 G HN 0.658 nan 8.290 nan 0.000 0.533 178 T N 0.461 115.002 114.554 -0.023 0.000 3.160 178 T HA 0.392 4.744 4.350 0.003 0.000 0.257 178 T C 1.843 176.530 174.700 -0.021 0.000 1.147 178 T CA 1.692 63.769 62.100 -0.038 0.000 1.064 178 T CB -0.876 67.942 68.868 -0.083 0.000 0.949 178 T HN 2.160 nan 8.240 nan 0.000 0.526 179 G N 2.155 110.954 108.800 -0.001 0.000 2.370 179 G HA2 -0.290 3.672 3.960 0.003 0.000 0.293 179 G HA3 -0.290 3.672 3.960 0.003 0.000 0.293 179 G C 0.539 175.463 174.900 0.041 0.000 0.992 179 G CA 0.780 45.894 45.100 0.024 0.000 1.247 179 G HN 0.578 nan 8.290 nan 0.000 0.505 180 K N 0.961 121.381 120.400 0.033 0.000 2.031 180 K HA 0.038 4.360 4.320 0.003 0.000 0.205 180 K C 2.796 179.412 176.600 0.026 0.000 1.049 180 K CA 1.265 57.570 56.287 0.031 0.000 0.939 180 K CB -0.433 32.098 32.500 0.052 0.000 0.717 180 K HN 0.563 nan 8.250 nan 0.000 0.438 181 S N 0.707 116.447 115.700 0.066 0.000 2.422 181 S HA -0.374 4.098 4.470 0.003 0.000 0.248 181 S C 1.948 176.454 174.600 -0.158 0.000 1.069 181 S CA 1.915 60.099 58.200 -0.027 0.000 1.214 181 S CB -0.796 62.466 63.200 0.103 0.000 1.122 181 S HN 0.418 nan 8.310 nan 0.000 0.432 182 Y N 1.851 122.059 120.300 -0.154 0.000 2.114 182 Y HA -0.131 4.421 4.550 0.003 0.000 0.282 182 Y C 2.348 178.138 175.900 -0.183 0.000 1.165 182 Y CA 1.977 59.972 58.100 -0.174 0.000 1.148 182 Y CB -1.028 37.363 38.460 -0.115 0.000 0.972 182 Y HN 0.409 nan 8.280 nan 0.000 0.504 183 L N 0.637 121.815 121.223 -0.075 0.000 2.021 183 L HA -0.252 4.090 4.340 0.003 0.000 0.215 183 L C 2.482 179.242 176.870 -0.184 0.000 1.074 183 L CA 2.281 57.057 54.840 -0.107 0.000 0.760 183 L CB -1.555 40.500 42.059 -0.007 0.000 0.889 183 L HN 0.308 nan 8.230 nan 0.000 0.433 184 A N -0.353 122.339 122.820 -0.214 0.000 1.869 184 A HA -0.349 3.973 4.320 0.003 0.000 0.218 184 A C 2.282 179.771 177.584 -0.159 0.000 1.203 184 A CA 2.669 54.610 52.037 -0.159 0.000 0.638 184 A CB -0.747 17.963 19.000 -0.483 0.000 0.831 184 A HN 0.592 nan 8.150 nan 0.000 0.450 185 K N -0.392 119.672 120.400 -0.561 0.000 2.074 185 K HA -0.159 4.163 4.320 0.003 0.000 0.209 185 K C 2.273 178.502 176.600 -0.618 0.000 1.048 185 K CA 1.321 57.025 56.287 -0.972 0.000 0.926 185 K CB -0.484 31.369 32.500 -1.078 0.000 0.713 185 K HN 0.489 nan 8.250 nan 0.000 0.444 186 A N 1.304 123.779 122.820 -0.574 0.000 1.948 186 A HA -0.177 4.145 4.320 0.003 0.000 0.220 186 A C 2.438 179.687 177.584 -0.559 0.000 1.177 186 A CA 1.935 53.661 52.037 -0.519 0.000 0.636 186 A CB -0.833 17.968 19.000 -0.331 0.000 0.815 186 A HN 0.108 nan 8.150 nan 0.000 0.449 187 V N -0.313 119.403 119.914 -0.329 0.000 2.244 187 V HA -0.210 3.912 4.120 0.003 0.000 0.244 187 V C 2.986 178.940 176.094 -0.234 0.000 1.042 187 V CA 1.854 64.007 62.300 -0.246 0.000 1.006 187 V CB -1.621 30.217 31.823 0.024 0.000 0.641 187 V HN 0.595 nan 8.190 nan 0.000 0.446 188 A N -0.079 122.672 122.820 -0.115 0.000 2.093 188 A HA -0.248 4.074 4.320 0.003 0.000 0.222 188 A C 2.285 179.751 177.584 -0.196 0.000 1.162 188 A CA 2.667 54.662 52.037 -0.070 0.000 0.655 188 A CB -0.876 18.209 19.000 0.142 0.000 0.805 188 A HN 0.598 nan 8.150 nan 0.000 0.461 189 T N -0.817 113.546 114.554 -0.318 0.000 2.818 189 T HA -0.022 4.330 4.350 0.003 0.000 0.246 189 T C 1.640 176.124 174.700 -0.359 0.000 1.036 189 T CA 0.871 62.772 62.100 -0.333 0.000 1.160 189 T CB -0.241 68.397 68.868 -0.384 0.000 0.869 189 T HN 0.393 nan 8.240 nan 0.000 0.419 190 E N 1.571 121.440 120.200 -0.552 0.000 2.455 190 E HA 0.018 4.370 4.350 0.003 0.000 0.202 190 E C 0.591 176.985 176.600 -0.342 0.000 1.045 190 E CA 0.087 56.133 56.400 -0.590 0.000 0.872 190 E CB -0.215 28.732 29.700 -1.255 0.000 0.792 190 E HN 0.391 nan 8.360 nan 0.000 0.542 191 A N 1.420 124.082 122.820 -0.262 0.000 2.690 191 A HA 0.300 4.622 4.320 0.003 0.000 0.342 191 A C 0.536 178.051 177.584 -0.115 0.000 1.410 191 A CA -0.205 51.748 52.037 -0.140 0.000 0.958 191 A CB -0.208 18.737 19.000 -0.091 0.000 1.153 191 A HN 0.138 nan 8.150 nan 0.000 0.497 192 N N 1.298 119.933 118.700 -0.108 0.000 2.853 192 N HA -0.310 4.432 4.740 0.003 0.000 0.239 192 N C -0.128 175.325 175.510 -0.096 0.000 0.967 192 N CA 2.084 55.081 53.050 -0.090 0.000 0.973 192 N CB -1.272 37.173 38.487 -0.070 0.000 1.104 192 N HN 0.928 nan 8.380 nan 0.000 0.602 193 N N -2.111 116.517 118.700 -0.120 0.000 2.929 193 N HA -0.129 4.613 4.740 0.003 0.000 0.249 193 N C -1.406 174.038 175.510 -0.110 0.000 1.095 193 N CA 0.881 53.856 53.050 -0.125 0.000 0.670 193 N CB -1.321 37.102 38.487 -0.107 0.000 0.968 193 N HN 0.346 nan 8.380 nan 0.000 0.564 194 S N -0.221 115.413 115.700 -0.109 0.000 2.603 194 S HA 0.391 4.863 4.470 0.003 0.000 0.268 194 S C 0.753 175.262 174.600 -0.151 0.000 1.317 194 S CA -0.455 57.677 58.200 -0.114 0.000 1.012 194 S CB 0.947 64.090 63.200 -0.095 0.000 0.926 194 S HN 0.241 nan 8.310 nan 0.000 0.539 195 T N 2.468 116.873 114.554 -0.249 0.000 2.884 195 T HA 0.214 4.566 4.350 0.003 0.000 0.298 195 T C -0.424 173.948 174.700 -0.547 0.000 0.998 195 T CA 0.035 61.904 62.100 -0.385 0.000 1.124 195 T CB -0.118 68.463 68.868 -0.478 0.000 0.931 195 T HN 0.403 nan 8.240 nan 0.000 0.531 196 F N 4.372 124.022 119.950 -0.500 0.000 2.406 196 F HA 0.410 4.940 4.527 0.004 0.000 0.358 196 F C -0.645 175.015 175.800 -0.233 0.000 1.161 196 F CA -1.570 56.222 58.000 -0.347 0.000 1.185 196 F CB -0.371 38.516 39.000 -0.189 0.000 1.421 196 F HN 0.493 nan 8.300 nan 0.000 0.576 197 F N 3.604 123.450 119.950 -0.172 0.000 2.404 197 F HA 0.386 4.915 4.527 0.004 0.000 0.358 197 F C 0.633 176.293 175.800 -0.233 0.000 1.120 197 F CA -0.440 57.471 58.000 -0.148 0.000 1.144 197 F CB 1.045 39.946 39.000 -0.164 0.000 1.133 197 F HN 0.281 nan 8.300 nan 0.000 0.495 198 S N 3.769 119.521 115.700 0.085 0.000 2.595 198 S HA 0.886 5.358 4.470 0.003 0.000 0.281 198 S C -0.711 173.937 174.600 0.080 0.000 1.117 198 S CA -0.441 57.796 58.200 0.061 0.000 0.873 198 S CB 1.385 64.704 63.200 0.198 0.000 1.108 198 S HN 0.506 nan 8.310 nan 0.000 0.477 199 I N -0.171 120.416 120.570 0.029 0.000 3.480 199 I HA 0.816 4.988 4.170 0.003 0.000 0.317 199 I C -0.326 175.766 176.117 -0.041 0.000 1.262 199 I CA -0.795 60.508 61.300 0.005 0.000 1.007 199 I CB 0.701 38.686 38.000 -0.025 0.000 1.293 199 I HN 0.696 nan 8.210 nan 0.000 0.451 200 S N -0.570 115.098 115.700 -0.054 0.000 2.819 200 S HA 0.733 5.205 4.470 0.003 0.000 0.299 200 S C -0.447 174.101 174.600 -0.087 0.000 1.192 200 S CA 0.197 58.352 58.200 -0.075 0.000 0.847 200 S CB 0.904 64.090 63.200 -0.024 0.000 1.224 200 S HN 1.618 nan 8.310 nan 0.000 0.537 201 S N 0.358 116.006 115.700 -0.086 0.000 2.383 201 S HA 0.310 4.782 4.470 0.003 0.000 0.227 201 S C 0.286 174.852 174.600 -0.057 0.000 1.261 201 S CA -0.039 58.111 58.200 -0.084 0.000 1.262 201 S CB -0.788 62.345 63.200 -0.112 0.000 0.992 201 S HN 1.125 nan 8.310 nan 0.000 0.491 202 S N 2.037 117.713 115.700 -0.040 0.000 2.930 202 S HA 0.089 4.561 4.470 0.003 0.000 0.257 202 S C 0.547 175.131 174.600 -0.026 0.000 1.208 202 S CA -0.022 58.162 58.200 -0.027 0.000 1.233 202 S CB -1.044 62.147 63.200 -0.015 0.000 0.900 202 S HN 0.829 nan 8.310 nan 0.000 0.472 203 D N 1.722 122.100 120.400 -0.036 0.000 2.733 203 D HA -0.291 4.351 4.640 0.003 0.000 0.232 203 D C 0.290 176.575 176.300 -0.024 0.000 1.161 203 D CA 0.819 54.800 54.000 -0.033 0.000 0.653 203 D CB -2.508 38.276 40.800 -0.026 0.000 1.052 203 D HN 1.209 nan 8.370 nan 0.000 0.424 204 L N -5.699 115.508 121.223 -0.027 0.000 3.460 204 L HA -0.214 4.128 4.340 0.003 0.000 0.626 204 L C 0.261 177.125 176.870 -0.010 0.000 1.036 204 L CA 0.274 55.104 54.840 -0.018 0.000 1.167 204 L CB -2.388 39.663 42.059 -0.013 0.000 1.331 204 L HN 0.278 nan 8.230 nan 0.000 0.754 205 V N 2.298 122.207 119.914 -0.008 0.000 5.889 205 V HA -0.311 3.811 4.120 0.003 0.000 0.209 205 V C 1.635 177.726 176.094 -0.004 0.000 0.681 205 V CA 1.234 63.532 62.300 -0.004 0.000 0.547 205 V CB -1.905 29.917 31.823 -0.001 0.000 0.309 205 V HN 1.373 nan 8.190 nan 0.000 0.471 213 E N 1.442 121.650 120.200 0.013 0.000 3.383 213 E HA 0.160 4.512 4.350 0.003 0.000 0.256 213 E C 1.263 177.880 176.600 0.028 0.000 1.197 213 E CA 0.718 57.131 56.400 0.022 0.000 1.851 213 E CB -0.421 29.292 29.700 0.021 0.000 2.128 213 E HN 0.022 nan 8.360 nan 0.000 0.951 214 K N 1.805 122.217 120.400 0.021 0.000 2.334 214 K HA -0.147 4.175 4.320 0.003 0.000 0.204 214 K C 1.970 178.585 176.600 0.025 0.000 1.043 214 K CA 1.264 57.564 56.287 0.021 0.000 0.933 214 K CB -0.490 32.016 32.500 0.010 0.000 0.734 214 K HN 0.182 nan 8.250 nan 0.000 0.479 215 L N -0.251 120.985 121.223 0.022 0.000 2.021 215 L HA -0.210 4.132 4.340 0.003 0.000 0.215 215 L C 2.308 179.199 176.870 0.035 0.000 1.074 215 L CA 1.596 56.445 54.840 0.015 0.000 0.760 215 L CB -1.685 40.381 42.059 0.011 0.000 0.889 215 L HN 0.099 nan 8.230 nan 0.000 0.433 216 V N -0.258 119.703 119.914 0.078 0.000 2.358 216 V HA -0.236 3.886 4.120 0.003 0.000 0.246 216 V C 2.594 178.821 176.094 0.222 0.000 1.047 216 V CA 1.400 63.802 62.300 0.170 0.000 1.035 216 V CB -0.631 31.312 31.823 0.199 0.000 0.658 216 V HN 0.437 nan 8.190 nan 0.000 0.452 217 K N 0.435 120.912 120.400 0.128 0.000 2.009 217 K HA -0.226 4.096 4.320 0.003 0.000 0.210 217 K C 2.111 178.763 176.600 0.088 0.000 1.049 217 K CA 1.974 58.323 56.287 0.103 0.000 0.929 217 K CB -0.418 32.110 32.500 0.046 0.000 0.714 217 K HN 0.350 nan 8.250 nan 0.000 0.440 218 N N 1.024 119.744 118.700 0.033 0.000 2.223 218 N HA -0.141 4.601 4.740 0.003 0.000 0.185 218 N C 1.616 177.083 175.510 -0.071 0.000 1.016 218 N CA 0.480 53.519 53.050 -0.020 0.000 0.863 218 N CB -0.121 38.343 38.487 -0.039 0.000 0.983 218 N HN 0.038 nan 8.380 nan 0.000 0.429 219 L N -0.305 120.884 121.223 -0.057 0.000 1.971 219 L HA -0.129 4.213 4.340 0.003 0.000 0.215 219 L C 1.556 178.255 176.870 -0.285 0.000 1.072 219 L CA 1.829 56.550 54.840 -0.198 0.000 0.758 219 L CB -0.963 41.000 42.059 -0.161 0.000 0.889 219 L HN 0.125 nan 8.230 nan 0.000 0.433 220 F N -0.645 119.263 119.950 -0.069 0.000 2.259 220 F HA -0.132 4.396 4.527 0.002 0.000 0.298 220 F C 2.696 178.452 175.800 -0.074 0.000 1.088 220 F CA 1.488 59.458 58.000 -0.050 0.000 1.358 220 F CB -0.691 38.294 39.000 -0.025 0.000 1.040 220 F HN 0.261 nan 8.300 nan 0.000 0.505 221 Q N 0.806 120.657 119.800 0.085 0.000 2.077 221 Q HA -0.237 4.105 4.340 0.003 0.000 0.206 221 Q C 2.304 178.267 176.000 -0.062 0.000 0.989 221 Q CA 1.860 57.672 55.803 0.015 0.000 0.853 221 Q CB -0.522 28.213 28.738 -0.005 0.000 0.907 221 Q HN 0.442 nan 8.270 nan 0.000 0.418 222 L N 0.122 121.233 121.223 -0.187 0.000 2.046 222 L HA -0.203 4.139 4.340 0.003 0.000 0.208 222 L C 2.607 179.293 176.870 -0.308 0.000 1.077 222 L CA 0.938 55.580 54.840 -0.330 0.000 0.747 222 L CB -0.684 40.996 42.059 -0.632 0.000 0.896 222 L HN 0.249 nan 8.230 nan 0.000 0.432 223 A N 0.664 123.311 122.820 -0.288 0.000 1.863 223 A HA -0.334 3.988 4.320 0.003 0.000 0.218 223 A C 2.284 179.970 177.584 0.171 0.000 1.233 223 A CA 2.569 54.649 52.037 0.072 0.000 0.655 223 A CB -0.632 18.382 19.000 0.023 0.000 0.839 223 A HN 0.323 nan 8.150 nan 0.000 0.454 224 R N -0.636 119.922 120.500 0.096 0.000 2.115 224 R HA 0.020 4.362 4.340 0.003 0.000 0.226 224 R C 2.129 178.470 176.300 0.069 0.000 1.100 224 R CA 1.180 57.332 56.100 0.086 0.000 0.980 224 R CB -0.447 29.894 30.300 0.068 0.000 0.875 224 R HN 0.798 nan 8.270 nan 0.000 0.445 225 E N 0.644 120.868 120.200 0.041 0.000 2.118 225 E HA -0.128 4.224 4.350 0.003 0.000 0.195 225 E C 0.312 176.952 176.600 0.066 0.000 0.992 225 E CA 1.082 57.499 56.400 0.028 0.000 0.804 225 E CB 0.064 29.754 29.700 -0.016 0.000 0.741 225 E HN 0.441 nan 8.360 nan 0.000 0.458 226 N N 0.457 119.239 118.700 0.138 0.000 2.291 226 N HA 0.043 4.785 4.740 0.003 0.000 0.244 226 N C -1.000 174.610 175.510 0.168 0.000 1.216 226 N CA -0.229 52.930 53.050 0.181 0.000 0.879 226 N CB 0.749 39.414 38.487 0.296 0.000 1.167 226 N HN 0.068 nan 8.380 nan 0.000 0.515 227 K N 1.339 121.820 120.400 0.135 0.000 2.518 227 K HA 0.143 4.465 4.320 0.003 0.000 0.276 227 K C -2.459 174.162 176.600 0.035 0.000 0.974 227 K CA -0.731 55.606 56.287 0.083 0.000 0.986 227 K CB -0.316 32.224 32.500 0.068 0.000 0.901 227 K HN -0.170 nan 8.250 nan 0.000 0.497 228 P HA 0.014 nan 4.420 nan 0.000 0.271 228 P C -1.053 176.215 177.300 -0.054 0.000 1.238 228 P CA -0.246 62.843 63.100 -0.018 0.000 0.794 228 P CB 0.653 32.328 31.700 -0.041 0.000 0.959 229 S N -1.198 114.454 115.700 -0.080 0.000 2.686 229 S HA 0.506 4.978 4.470 0.003 0.000 0.273 229 S C -1.627 172.894 174.600 -0.133 0.000 1.060 229 S CA -0.855 57.214 58.200 -0.219 0.000 0.845 229 S CB 0.469 63.560 63.200 -0.182 0.000 1.086 229 S HN 0.199 nan 8.310 nan 0.000 0.461 230 I N 2.076 122.513 120.570 -0.223 0.000 2.503 230 I HA 0.339 4.511 4.170 0.003 0.000 0.282 230 I C -0.855 175.150 176.117 -0.186 0.000 1.059 230 I CA -0.667 60.552 61.300 -0.136 0.000 1.081 230 I CB 1.472 39.411 38.000 -0.102 0.000 1.210 230 I HN 0.689 nan 8.210 nan 0.000 0.450 231 I N 6.364 126.894 120.570 -0.068 0.000 2.471 231 I HA 0.163 4.335 4.170 0.003 0.000 0.286 231 I C -0.266 175.822 176.117 -0.048 0.000 1.079 231 I CA -0.056 61.186 61.300 -0.097 0.000 1.398 231 I CB 0.369 38.252 38.000 -0.194 0.000 1.403 231 I HN 0.340 nan 8.210 nan 0.000 0.530 232 F N 8.540 128.326 119.950 -0.274 0.000 2.518 232 F HA 0.622 5.152 4.527 0.005 0.000 0.323 232 F C -1.012 174.723 175.800 -0.108 0.000 1.129 232 F CA -1.101 56.767 58.000 -0.220 0.000 0.920 232 F CB 1.222 39.944 39.000 -0.463 0.000 1.160 232 F HN 0.203 nan 8.300 nan 0.000 0.440 233 I N 5.832 125.675 120.570 -1.212 0.000 2.437 233 I HA 0.240 4.412 4.170 0.003 0.000 0.279 233 I C -0.506 174.928 176.117 -1.138 0.000 1.028 233 I CA -0.448 60.265 61.300 -0.977 0.000 1.142 233 I CB 1.069 38.811 38.000 -0.430 0.000 1.266 233 I HN 0.479 nan 8.210 nan 0.000 0.461 234 D N 6.337 126.113 120.400 -1.041 0.000 2.302 234 D HA 0.108 4.750 4.640 0.003 0.000 0.248 234 D C -0.026 176.145 176.300 -0.214 0.000 1.094 234 D CA 0.400 54.220 54.000 -0.300 0.000 0.897 234 D CB 0.967 41.900 40.800 0.222 0.000 1.200 234 D HN 0.421 nan 8.370 nan 0.000 0.429 235 E N 2.268 122.377 120.200 -0.153 0.000 2.484 235 E HA -0.204 4.148 4.350 0.003 0.000 0.181 235 E C 0.352 176.831 176.600 -0.200 0.000 1.458 235 E CA 0.163 56.474 56.400 -0.148 0.000 0.667 235 E CB -1.299 28.339 29.700 -0.104 0.000 1.125 235 E HN 0.650 nan 8.360 nan 0.000 0.384 236 I N 0.517 120.945 120.570 -0.235 0.000 2.867 236 I HA -0.103 4.069 4.170 0.003 0.000 0.265 236 I C 0.239 176.215 176.117 -0.235 0.000 1.162 236 I CA 0.176 61.315 61.300 -0.268 0.000 1.471 236 I CB 0.315 38.119 38.000 -0.326 0.000 1.123 236 I HN 0.157 nan 8.210 nan 0.000 0.440 237 D N 2.148 122.414 120.400 -0.223 0.000 2.533 237 D HA 0.156 4.798 4.640 0.003 0.000 0.236 237 D C -0.315 175.885 176.300 -0.166 0.000 1.137 237 D CA 0.425 54.301 54.000 -0.208 0.000 0.867 237 D CB 0.654 41.309 40.800 -0.242 0.000 1.170 237 D HN 0.106 nan 8.370 nan 0.000 0.474 249 E N 1.872 122.075 120.200 0.005 0.000 2.070 249 E HA 0.505 4.857 4.350 0.003 0.000 0.261 249 E C -0.072 176.531 176.600 0.005 0.000 0.926 249 E CA -0.496 55.907 56.400 0.005 0.000 0.760 249 E CB 0.988 30.691 29.700 0.004 0.000 1.133 249 E HN 0.844 nan 8.360 nan 0.000 0.420 250 A N 4.177 127.002 122.820 0.008 0.000 2.701 250 A HA 0.147 4.469 4.320 0.003 0.000 0.290 250 A C 0.757 178.346 177.584 0.009 0.000 1.534 250 A CA 0.797 52.839 52.037 0.010 0.000 1.137 250 A CB -0.583 18.424 19.000 0.012 0.000 1.032 250 A HN 0.538 nan 8.150 nan 0.000 0.580 251 A N 3.753 126.577 122.820 0.008 0.000 3.258 251 A HA 0.328 4.650 4.320 0.003 0.000 0.275 251 A C 1.273 178.865 177.584 0.013 0.000 1.452 251 A CA -0.433 51.609 52.037 0.008 0.000 1.120 251 A CB -0.480 18.522 19.000 0.004 0.000 1.107 251 A HN 0.868 nan 8.150 nan 0.000 0.651 252 R N -0.596 119.914 120.500 0.017 0.000 2.386 252 R HA 0.050 4.392 4.340 0.003 0.000 0.216 252 R C 1.252 177.568 176.300 0.026 0.000 1.119 252 R CA 0.224 56.340 56.100 0.026 0.000 1.158 252 R CB -0.441 29.876 30.300 0.027 0.000 1.057 252 R HN 0.408 nan 8.270 nan 0.000 0.489 253 R N 0.821 121.334 120.500 0.021 0.000 2.096 253 R HA -0.051 4.291 4.340 0.003 0.000 0.235 253 R C 1.148 177.465 176.300 0.030 0.000 1.127 253 R CA 1.508 57.620 56.100 0.020 0.000 0.968 253 R CB -0.019 30.290 30.300 0.015 0.000 0.861 253 R HN 0.300 nan 8.270 nan 0.000 0.440 254 I N -0.090 120.502 120.570 0.037 0.000 2.685 254 I HA -0.010 4.162 4.170 0.003 0.000 0.251 254 I C 1.780 177.951 176.117 0.089 0.000 1.102 254 I CA 0.912 62.246 61.300 0.057 0.000 1.442 254 I CB -0.254 37.770 38.000 0.041 0.000 1.194 254 I HN -0.058 nan 8.210 nan 0.000 0.448 255 K N 0.467 120.908 120.400 0.068 0.000 2.097 255 K HA -0.280 4.042 4.320 0.003 0.000 0.214 255 K C 2.033 178.722 176.600 0.150 0.000 1.052 255 K CA 2.565 58.907 56.287 0.093 0.000 0.932 255 K CB -0.826 31.706 32.500 0.054 0.000 0.716 255 K HN 0.582 nan 8.250 nan 0.000 0.455 256 T N -1.265 113.345 114.554 0.093 0.000 2.894 256 T HA -0.084 4.268 4.350 0.003 0.000 0.258 256 T C 1.878 176.604 174.700 0.044 0.000 1.043 256 T CA 0.980 63.120 62.100 0.068 0.000 1.141 256 T CB -0.215 68.671 68.868 0.029 0.000 0.873 256 T HN 0.118 nan 8.240 nan 0.000 0.449 257 E N 0.971 121.197 120.200 0.043 0.000 2.233 257 E HA -0.149 4.203 4.350 0.003 0.000 0.199 257 E C 1.465 178.055 176.600 -0.017 0.000 1.004 257 E CA 1.003 57.407 56.400 0.006 0.000 0.819 257 E CB -0.708 29.011 29.700 0.033 0.000 0.738 257 E HN 0.636 nan 8.360 nan 0.000 0.478 258 F N 0.339 120.250 119.950 -0.065 0.000 2.009 258 F HA -0.100 4.429 4.527 0.003 0.000 0.293 258 F C 2.110 177.817 175.800 -0.155 0.000 1.156 258 F CA 1.793 59.742 58.000 -0.085 0.000 1.168 258 F CB -1.079 37.928 39.000 0.012 0.000 0.981 258 F HN 0.117 nan 8.300 nan 0.000 0.475 259 L N 0.088 121.014 121.223 -0.494 0.000 2.089 259 L HA -0.269 4.073 4.340 0.003 0.000 0.213 259 L C 2.254 178.872 176.870 -0.422 0.000 1.079 259 L CA 1.619 56.128 54.840 -0.552 0.000 0.758 259 L CB -0.534 41.438 42.059 -0.145 0.000 0.891 259 L HN 0.228 nan 8.230 nan 0.000 0.433 260 V N -0.298 119.449 119.914 -0.279 0.000 2.220 260 V HA -0.421 3.701 4.120 0.003 0.000 0.250 260 V C 2.422 178.327 176.094 -0.315 0.000 1.056 260 V CA 2.502 64.665 62.300 -0.228 0.000 1.016 260 V CB -0.691 31.039 31.823 -0.155 0.000 0.639 260 V HN 0.576 nan 8.190 nan 0.000 0.446 261 Q N -1.515 118.021 119.800 -0.440 0.000 2.119 261 Q HA -0.133 4.209 4.340 0.003 0.000 0.201 261 Q C 2.317 177.932 176.000 -0.642 0.000 0.972 261 Q CA 1.290 56.751 55.803 -0.569 0.000 0.847 261 Q CB -0.199 28.012 28.738 -0.880 0.000 0.903 261 Q HN 0.504 nan 8.270 nan 0.000 0.433 262 M N 0.185 119.320 119.600 -0.776 0.000 2.149 262 M HA -0.223 4.259 4.480 0.003 0.000 0.261 262 M C 2.051 178.112 176.300 -0.399 0.000 1.064 262 M CA 1.512 56.412 55.300 -0.666 0.000 1.102 262 M CB -0.237 31.764 32.600 -0.998 0.000 1.369 262 M HN 0.173 nan 8.290 nan 0.000 0.408 263 Q N 0.069 119.659 119.800 -0.350 0.000 2.297 263 Q HA 0.017 4.359 4.340 0.003 0.000 0.204 263 Q C 0.667 176.562 176.000 -0.176 0.000 0.962 263 Q CA 1.114 56.787 55.803 -0.217 0.000 0.879 263 Q CB -0.402 28.230 28.738 -0.177 0.000 0.947 263 Q HN 0.645 nan 8.270 nan 0.000 0.462 264 G N 0.524 109.198 108.800 -0.210 0.000 2.372 264 G HA2 -0.253 3.709 3.960 0.003 0.000 0.297 264 G HA3 -0.253 3.709 3.960 0.003 0.000 0.297 264 G C 0.757 175.592 174.900 -0.108 0.000 1.005 264 G CA 0.435 45.444 45.100 -0.152 0.000 1.173 264 G HN 0.774 nan 8.290 nan 0.000 0.511 265 V N -2.168 117.680 119.914 -0.111 0.000 2.428 265 V HA 0.015 4.137 4.120 0.003 0.000 0.255 265 V C 2.100 178.158 176.094 -0.060 0.000 1.080 265 V CA 2.694 64.946 62.300 -0.080 0.000 1.083 265 V CB -0.763 31.015 31.823 -0.075 0.000 0.665 265 V HN 1.460 nan 8.190 nan 0.000 0.461 266 G N -0.710 108.055 108.800 -0.058 0.000 2.509 266 G HA2 0.277 4.239 3.960 0.003 0.000 0.168 266 G HA3 0.277 4.239 3.960 0.003 0.000 0.168 266 G C 0.074 174.953 174.900 -0.035 0.000 1.415 266 G CA 0.342 45.417 45.100 -0.041 0.000 0.686 266 G HN 0.366 nan 8.290 nan 0.000 0.677 267 V N 2.755 122.650 119.914 -0.032 0.000 2.843 267 V HA 0.027 4.149 4.120 0.003 0.000 0.305 267 V C 0.042 176.128 176.094 -0.014 0.000 1.120 267 V CA 0.104 62.393 62.300 -0.017 0.000 1.254 267 V CB 0.636 32.454 31.823 -0.009 0.000 0.901 267 V HN 0.352 nan 8.190 nan 0.000 0.503 268 D N 3.763 124.163 120.400 0.001 0.000 2.382 268 D HA 0.023 4.665 4.640 0.003 0.000 0.259 268 D C 0.565 176.880 176.300 0.025 0.000 1.224 268 D CA 0.068 54.072 54.000 0.007 0.000 0.894 268 D CB 0.608 41.414 40.800 0.011 0.000 1.127 268 D HN 0.503 nan 8.370 nan 0.000 0.487 269 N N 1.929 120.638 118.700 0.016 0.000 2.336 269 N HA -0.037 4.705 4.740 0.003 0.000 0.189 269 N C -0.127 175.406 175.510 0.039 0.000 1.113 269 N CA 0.028 53.101 53.050 0.040 0.000 0.858 269 N CB 0.296 38.785 38.487 0.004 0.000 0.970 269 N HN 0.473 nan 8.380 nan 0.000 0.471 270 D N -1.036 119.378 120.400 0.024 0.000 2.308 270 D HA 0.443 5.085 4.640 0.003 0.000 0.251 270 D C 1.201 177.517 176.300 0.027 0.000 1.127 270 D CA 0.568 54.579 54.000 0.019 0.000 0.876 270 D CB 0.432 41.236 40.800 0.008 0.000 1.176 270 D HN 0.223 nan 8.370 nan 0.000 0.446 271 G N 2.860 111.674 108.800 0.024 0.000 2.195 271 G HA2 -0.224 3.738 3.960 0.003 0.000 0.224 271 G HA3 -0.224 3.738 3.960 0.003 0.000 0.224 271 G C 0.015 174.934 174.900 0.032 0.000 0.990 271 G CA 0.088 45.201 45.100 0.021 0.000 0.639 271 G HN 0.582 nan 8.290 nan 0.000 0.514 272 I N 1.328 121.928 120.570 0.050 0.000 2.498 272 I HA 0.739 4.911 4.170 0.003 0.000 0.290 272 I C -0.305 175.857 176.117 0.076 0.000 1.032 272 I CA -1.519 59.821 61.300 0.066 0.000 1.073 272 I CB 1.298 39.359 38.000 0.101 0.000 1.251 272 I HN 0.079 nan 8.210 nan 0.000 0.426 273 L N 7.045 128.310 121.223 0.071 0.000 2.334 273 L HA 0.709 5.051 4.340 0.003 0.000 0.272 273 L C -0.979 175.956 176.870 0.109 0.000 1.020 273 L CA -1.125 53.772 54.840 0.095 0.000 0.812 273 L CB 1.991 44.110 42.059 0.099 0.000 1.264 273 L HN 0.294 nan 8.230 nan 0.000 0.439 274 V N 3.609 123.611 119.914 0.147 0.000 2.588 274 V HA 0.498 4.620 4.120 0.003 0.000 0.304 274 V C -0.270 176.020 176.094 0.326 0.000 1.042 274 V CA -0.475 61.944 62.300 0.199 0.000 0.877 274 V CB 2.154 34.107 31.823 0.217 0.000 0.996 274 V HN 0.493 nan 8.190 nan 0.000 0.425 275 L N 3.603 125.033 121.223 0.344 0.000 2.362 275 L HA 0.902 5.244 4.340 0.003 0.000 0.271 275 L C 0.426 177.465 176.870 0.282 0.000 1.002 275 L CA -0.529 54.555 54.840 0.407 0.000 0.818 275 L CB 2.249 44.553 42.059 0.410 0.000 1.298 275 L HN 0.756 nan 8.230 nan 0.000 0.420 276 G N 1.035 109.916 108.800 0.135 0.000 2.495 276 G HA2 0.749 4.711 3.960 0.003 0.000 0.318 276 G HA3 0.749 4.711 3.960 0.003 0.000 0.318 276 G C -1.404 173.434 174.900 -0.104 0.000 1.257 276 G CA -0.462 44.524 45.100 -0.191 0.000 0.962 276 G HN 0.715 nan 8.290 nan 0.000 0.483 277 A N 0.966 123.701 122.820 -0.142 0.000 2.343 277 A HA 0.890 5.212 4.320 0.003 0.000 0.308 277 A C -0.343 177.185 177.584 -0.095 0.000 1.092 277 A CA -0.656 51.377 52.037 -0.006 0.000 0.751 277 A CB 2.085 21.213 19.000 0.214 0.000 1.203 277 A HN 1.227 nan 8.150 nan 0.000 0.452 278 T N 0.789 115.299 114.554 -0.074 0.000 3.012 278 T HA 0.322 4.674 4.350 0.003 0.000 0.330 278 T C -0.197 174.460 174.700 -0.072 0.000 1.321 278 T CA -0.587 61.444 62.100 -0.114 0.000 1.067 278 T CB 0.967 69.716 68.868 -0.197 0.000 1.235 278 T HN 0.493 nan 8.240 nan 0.000 0.479 279 N N 2.202 120.849 118.700 -0.089 0.000 2.415 279 N HA 0.181 4.923 4.740 0.003 0.000 0.176 279 N C 0.639 176.094 175.510 -0.091 0.000 1.042 279 N CA 0.585 53.608 53.050 -0.045 0.000 0.902 279 N CB 0.217 38.686 38.487 -0.030 0.000 0.986 279 N HN 0.791 nan 8.380 nan 0.000 0.447 280 I N -2.329 118.064 120.570 -0.295 0.000 2.466 280 I HA 0.443 4.615 4.170 0.003 0.000 0.279 280 I C -2.676 173.076 176.117 -0.609 0.000 1.033 280 I CA -2.036 58.835 61.300 -0.716 0.000 1.123 280 I CB 2.643 39.926 38.000 -1.195 0.000 1.237 280 I HN -0.352 nan 8.210 nan 0.000 0.460 281 P HA 0.016 nan 4.420 nan 0.000 0.222 281 P C 1.196 178.505 177.300 0.016 0.000 1.157 281 P CA 0.753 63.656 63.100 -0.328 0.000 0.816 281 P CB 0.009 31.222 31.700 -0.812 0.000 0.813 282 W N 0.893 122.275 121.300 0.136 0.000 2.632 282 W HA -0.015 4.647 4.660 0.003 0.000 0.248 282 W C 0.743 177.270 176.519 0.013 0.000 1.259 282 W CA 0.590 57.985 57.345 0.083 0.000 1.288 282 W CB -1.595 27.919 29.460 0.090 0.000 1.136 282 W HN -0.162 nan 8.180 nan 0.000 0.640 283 V N -0.604 119.042 119.914 -0.447 0.000 3.249 283 V HA 0.354 4.476 4.120 0.003 0.000 0.338 283 V C 0.167 176.164 176.094 -0.162 0.000 1.363 283 V CA -0.537 61.580 62.300 -0.304 0.000 1.205 283 V CB -0.925 30.608 31.823 -0.484 0.000 1.164 283 V HN 0.167 nan 8.190 nan 0.000 0.458 284 L N 1.507 122.663 121.223 -0.112 0.000 2.325 284 L HA 0.549 4.891 4.340 0.003 0.000 0.278 284 L C -0.022 176.839 176.870 -0.016 0.000 1.023 284 L CA -0.744 54.051 54.840 -0.075 0.000 0.811 284 L CB 1.966 43.969 42.059 -0.094 0.000 1.249 284 L HN 0.337 nan 8.230 nan 0.000 0.431 285 D N 1.023 121.428 120.400 0.008 0.000 2.488 285 D HA -0.094 4.548 4.640 0.003 0.000 0.238 285 D C 1.159 177.502 176.300 0.071 0.000 1.138 285 D CA 0.477 54.504 54.000 0.044 0.000 0.873 285 D CB 1.307 42.138 40.800 0.052 0.000 1.183 285 D HN 0.479 nan 8.370 nan 0.000 0.458 286 S N 2.936 118.687 115.700 0.084 0.000 2.381 286 S HA -0.316 4.156 4.470 0.003 0.000 0.230 286 S C 1.911 176.586 174.600 0.124 0.000 1.052 286 S CA 1.857 60.124 58.200 0.112 0.000 1.068 286 S CB -0.678 62.590 63.200 0.114 0.000 0.918 286 S HN 0.666 nan 8.310 nan 0.000 0.448 287 A N 2.546 125.433 122.820 0.113 0.000 1.837 287 A HA -0.098 4.224 4.320 0.003 0.000 0.216 287 A C 2.066 179.764 177.584 0.188 0.000 1.210 287 A CA 1.863 53.976 52.037 0.126 0.000 0.632 287 A CB -1.162 17.904 19.000 0.109 0.000 0.843 287 A HN 0.542 nan 8.150 nan 0.000 0.448 288 I N 0.967 121.669 120.570 0.219 0.000 2.093 288 I HA -0.386 3.786 4.170 0.003 0.000 0.239 288 I C 2.718 179.051 176.117 0.360 0.000 1.026 288 I CA 2.635 64.133 61.300 0.330 0.000 1.295 288 I CB -1.642 36.464 38.000 0.177 0.000 1.007 288 I HN 0.679 nan 8.210 nan 0.000 0.401 289 R N 1.445 122.079 120.500 0.223 0.000 2.139 289 R HA -0.174 4.168 4.340 0.003 0.000 0.243 289 R C 2.046 178.521 176.300 0.290 0.000 1.145 289 R CA 1.630 57.863 56.100 0.222 0.000 0.976 289 R CB -0.587 29.782 30.300 0.114 0.000 0.866 289 R HN 0.387 nan 8.270 nan 0.000 0.449 290 R N -0.111 120.535 120.500 0.244 0.000 2.323 290 R HA 0.139 4.481 4.340 0.003 0.000 0.198 290 R C 1.883 178.311 176.300 0.213 0.000 0.988 290 R CA 0.074 56.304 56.100 0.216 0.000 1.041 290 R CB 0.054 30.447 30.300 0.156 0.000 0.926 290 R HN 0.200 nan 8.270 nan 0.000 0.476 291 R N 0.157 120.816 120.500 0.265 0.000 2.093 291 R HA -0.001 4.341 4.340 0.003 0.000 0.224 291 R C 0.550 176.875 176.300 0.042 0.000 1.101 291 R CA 0.898 57.061 56.100 0.105 0.000 0.979 291 R CB -0.163 30.154 30.300 0.027 0.000 0.877 291 R HN 0.087 nan 8.270 nan 0.000 0.441 292 F N 2.477 122.535 119.950 0.180 0.000 2.705 292 F HA 0.083 4.612 4.527 0.002 0.000 0.355 292 F C 1.227 177.146 175.800 0.197 0.000 1.172 292 F CA -0.430 57.682 58.000 0.187 0.000 1.332 292 F CB -0.665 38.435 39.000 0.168 0.000 1.621 292 F HN 0.014 nan 8.300 nan 0.000 0.605 293 E N 0.077 120.461 120.200 0.305 0.000 2.722 293 E HA -0.354 3.998 4.350 0.003 0.000 0.245 293 E C 0.939 177.721 176.600 0.304 0.000 1.004 293 E CA 2.018 58.627 56.400 0.349 0.000 1.405 293 E CB -0.294 29.721 29.700 0.525 0.000 1.325 293 E HN 0.311 nan 8.360 nan 0.000 0.479 294 K N 0.902 121.440 120.400 0.230 0.000 2.156 294 K HA 0.180 4.502 4.320 0.003 0.000 0.271 294 K C -1.148 175.561 176.600 0.182 0.000 0.995 294 K CA -0.512 55.818 56.287 0.071 0.000 0.890 294 K CB 0.890 33.248 32.500 -0.238 0.000 1.073 294 K HN -0.043 nan 8.250 nan 0.000 0.454 295 R N 5.028 125.649 120.500 0.202 0.000 2.439 295 R HA 0.466 4.808 4.340 0.003 0.000 0.310 295 R C -0.656 175.896 176.300 0.420 0.000 0.955 295 R CA -0.564 55.739 56.100 0.340 0.000 0.853 295 R CB 0.459 30.920 30.300 0.269 0.000 1.171 295 R HN 0.619 nan 8.270 nan 0.000 0.449 296 I N 2.759 123.521 120.570 0.321 0.000 2.436 296 I HA 0.280 4.452 4.170 0.003 0.000 0.289 296 I C -0.559 175.221 176.117 -0.561 0.000 1.010 296 I CA -1.354 59.951 61.300 0.009 0.000 1.098 296 I CB 1.572 39.544 38.000 -0.046 0.000 1.266 296 I HN 0.445 nan 8.210 nan 0.000 0.434 297 Y N 7.390 127.169 120.300 -0.868 0.000 2.335 297 Y HA 0.380 4.932 4.550 0.003 0.000 0.331 297 Y C -0.216 175.331 175.900 -0.588 0.000 1.094 297 Y CA -0.643 56.698 58.100 -1.265 0.000 1.253 297 Y CB 0.740 38.815 38.460 -0.640 0.000 1.203 297 Y HN 0.338 nan 8.280 nan 0.000 0.508 298 I N 9.893 129.796 120.570 -1.112 0.000 2.317 298 I HA 0.195 4.367 4.170 0.003 0.000 0.286 298 I C -2.045 173.463 176.117 -1.015 0.000 1.119 298 I CA -2.794 58.025 61.300 -0.801 0.000 1.228 298 I CB -0.359 37.376 38.000 -0.443 0.000 1.476 298 I HN 0.537 nan 8.210 nan 0.000 0.514 299 P HA 0.041 nan 4.420 nan 0.000 0.273 299 P C -0.316 176.828 177.300 -0.259 0.000 1.258 299 P CA -0.294 62.448 63.100 -0.598 0.000 0.802 299 P CB 1.268 32.856 31.700 -0.187 0.000 1.040 300 L N 1.279 122.448 121.223 -0.091 0.000 2.282 300 L HA 0.366 4.708 4.340 0.003 0.000 0.288 300 L C -1.639 175.229 176.870 -0.003 0.000 1.033 300 L CA -1.891 52.928 54.840 -0.035 0.000 0.807 300 L CB 1.194 43.258 42.059 0.008 0.000 1.209 300 L HN 0.309 nan 8.230 nan 0.000 0.423 301 P HA 0.133 nan 4.420 nan 0.000 0.287 301 P C -0.620 176.717 177.300 0.062 0.000 1.307 301 P CA -0.348 62.769 63.100 0.029 0.000 0.777 301 P CB 0.816 32.530 31.700 0.023 0.000 0.883 302 E N 1.919 122.162 120.200 0.072 0.000 2.562 302 E HA 0.344 4.696 4.350 0.003 0.000 0.214 302 E C 0.808 177.458 176.600 0.084 0.000 0.979 302 E CA -0.604 55.849 56.400 0.088 0.000 1.002 302 E CB 0.432 30.182 29.700 0.083 0.000 1.048 302 E HN 0.368 nan 8.360 nan 0.000 0.488 303 A N 1.679 124.556 122.820 0.095 0.000 3.037 303 A HA 0.139 4.461 4.320 0.003 0.000 0.192 303 A C 1.277 178.927 177.584 0.111 0.000 2.048 303 A CA 0.182 52.292 52.037 0.122 0.000 0.928 303 A CB -0.608 18.515 19.000 0.205 0.000 1.895 303 A HN 0.304 nan 8.150 nan 0.000 0.777 304 H N -0.850 118.250 119.070 0.049 0.000 2.387 304 H HA -0.155 4.403 4.556 0.003 0.000 0.299 304 H C 2.421 177.788 175.328 0.066 0.000 1.099 304 H CA 1.424 57.504 56.048 0.054 0.000 1.315 304 H CB -0.291 29.492 29.762 0.036 0.000 1.380 304 H HN 0.622 nan 8.280 nan 0.000 0.513 305 A N 1.633 124.565 122.820 0.186 0.000 1.873 305 A HA -0.257 4.065 4.320 0.003 0.000 0.218 305 A C 2.426 180.081 177.584 0.118 0.000 1.193 305 A CA 1.780 53.886 52.037 0.115 0.000 0.629 305 A CB -0.756 18.291 19.000 0.078 0.000 0.826 305 A HN 0.341 nan 8.150 nan 0.000 0.447 306 R N -0.488 120.088 120.500 0.127 0.000 2.136 306 R HA -0.236 4.106 4.340 0.003 0.000 0.242 306 R C 2.340 178.807 176.300 0.278 0.000 1.131 306 R CA 2.118 58.311 56.100 0.156 0.000 0.937 306 R CB -0.574 29.823 30.300 0.160 0.000 0.863 306 R HN 0.484 nan 8.270 nan 0.000 0.435 307 A N 0.528 123.510 122.820 0.269 0.000 1.834 307 A HA -0.117 4.205 4.320 0.003 0.000 0.216 307 A C 2.391 180.183 177.584 0.346 0.000 1.203 307 A CA 1.943 54.187 52.037 0.345 0.000 0.621 307 A CB -1.307 17.790 19.000 0.161 0.000 0.841 307 A HN 0.597 nan 8.150 nan 0.000 0.446 308 A N -1.326 121.602 122.820 0.180 0.000 2.204 308 A HA -0.190 4.132 4.320 0.003 0.000 0.220 308 A C 2.133 179.760 177.584 0.071 0.000 1.165 308 A CA 1.965 54.049 52.037 0.078 0.000 0.671 308 A CB -0.618 18.411 19.000 0.049 0.000 0.792 308 A HN 0.618 nan 8.150 nan 0.000 0.473 309 M N -2.200 117.480 119.600 0.133 0.000 2.319 309 M HA 0.019 4.501 4.480 0.003 0.000 0.265 309 M C 1.463 177.835 176.300 0.119 0.000 1.068 309 M CA 1.199 56.540 55.300 0.068 0.000 1.118 309 M CB -0.109 32.507 32.600 0.026 0.000 1.395 309 M HN 0.480 nan 8.290 nan 0.000 0.435 310 F N 0.011 120.052 119.950 0.151 0.000 2.146 310 F HA -0.151 4.379 4.527 0.004 0.000 0.298 310 F C 2.398 178.276 175.800 0.129 0.000 1.096 310 F CA 1.432 59.556 58.000 0.207 0.000 1.275 310 F CB -0.487 38.691 39.000 0.298 0.000 1.008 310 F HN 0.020 nan 8.300 nan 0.000 0.480 311 R N 0.194 120.722 120.500 0.047 0.000 2.096 311 R HA -0.203 4.139 4.340 0.003 0.000 0.240 311 R C 2.286 178.514 176.300 -0.120 0.000 1.139 311 R CA 1.657 57.574 56.100 -0.305 0.000 0.952 311 R CB -0.961 28.988 30.300 -0.585 0.000 0.854 311 R HN 0.342 nan 8.270 nan 0.000 0.436 312 L N 0.322 121.472 121.223 -0.121 0.000 1.971 312 L HA -0.244 4.098 4.340 0.003 0.000 0.215 312 L C 1.701 178.448 176.870 -0.207 0.000 1.072 312 L CA 1.845 56.562 54.840 -0.204 0.000 0.758 312 L CB -0.261 41.608 42.059 -0.316 0.000 0.889 312 L HN 0.307 nan 8.230 nan 0.000 0.433 313 H N -0.838 118.186 119.070 -0.077 0.000 2.567 313 H HA -0.039 4.519 4.556 0.003 0.000 0.276 313 H C 1.728 177.055 175.328 -0.002 0.000 1.016 313 H CA 0.543 56.553 56.048 -0.064 0.000 1.186 313 H CB 0.032 29.728 29.762 -0.110 0.000 1.351 313 H HN 0.320 nan 8.280 nan 0.000 0.605 314 L N -0.660 120.635 121.223 0.119 0.000 2.529 314 L HA 0.135 4.477 4.340 0.003 0.000 0.223 314 L C 1.442 178.347 176.870 0.057 0.000 1.113 314 L CA 0.272 55.190 54.840 0.129 0.000 0.861 314 L CB -0.244 41.940 42.059 0.209 0.000 1.012 314 L HN 0.545 nan 8.230 nan 0.000 0.461 315 G N 0.665 109.466 108.800 0.002 0.000 2.602 315 G HA2 -0.415 3.547 3.960 0.003 0.000 0.317 315 G HA3 -0.415 3.547 3.960 0.003 0.000 0.317 315 G C 0.364 175.258 174.900 -0.009 0.000 1.327 315 G CA 0.393 45.479 45.100 -0.024 0.000 0.971 315 G HN 0.537 nan 8.290 nan 0.000 0.540 316 S N -0.032 115.663 115.700 -0.008 0.000 3.700 316 S HA 0.583 5.055 4.470 0.003 0.000 0.192 316 S C 0.096 174.704 174.600 0.015 0.000 1.430 316 S CA 0.551 58.751 58.200 -0.000 0.000 0.999 316 S CB 0.244 63.440 63.200 -0.008 0.000 1.411 316 S HN 0.990 nan 8.310 nan 0.000 0.491 317 T N 2.152 116.725 114.554 0.031 0.000 2.887 317 T HA 0.391 4.743 4.350 0.003 0.000 0.288 317 T C -0.415 174.316 174.700 0.052 0.000 1.021 317 T CA -0.875 61.249 62.100 0.040 0.000 1.000 317 T CB 1.303 70.201 68.868 0.049 0.000 1.034 317 T HN 0.525 nan 8.240 nan 0.000 0.467 318 Q N 2.397 122.224 119.800 0.045 0.000 2.289 318 Q HA 0.391 4.733 4.340 0.003 0.000 0.273 318 Q C -0.159 175.876 176.000 0.059 0.000 1.029 318 Q CA -0.114 55.717 55.803 0.047 0.000 0.896 318 Q CB 0.112 28.873 28.738 0.037 0.000 1.182 318 Q HN 0.733 nan 8.270 nan 0.000 0.385 319 N N -1.428 117.313 118.700 0.068 0.000 2.598 319 N HA 0.149 4.891 4.740 0.003 0.000 0.263 319 N C -0.528 175.017 175.510 0.057 0.000 1.254 319 N CA -0.787 52.305 53.050 0.070 0.000 0.863 319 N CB 1.099 39.653 38.487 0.111 0.000 1.586 319 N HN 0.298 nan 8.380 nan 0.000 0.491 320 S N -0.452 115.266 115.700 0.030 0.000 2.575 320 S HA 0.235 4.707 4.470 0.003 0.000 0.215 320 S C 0.283 174.878 174.600 -0.008 0.000 0.966 320 S CA -0.329 57.880 58.200 0.015 0.000 0.911 320 S CB -0.551 62.652 63.200 0.006 0.000 0.780 320 S HN 0.426 nan 8.310 nan 0.000 0.514 321 L N 2.698 123.904 121.223 -0.029 0.000 2.472 321 L HA 0.519 4.861 4.340 0.003 0.000 0.260 321 L C 0.899 177.767 176.870 -0.003 0.000 1.209 321 L CA 0.477 55.227 54.840 -0.150 0.000 0.817 321 L CB 0.494 42.268 42.059 -0.476 0.000 1.106 321 L HN 0.430 nan 8.230 nan 0.000 0.479 322 T N -3.447 111.068 114.554 -0.065 0.000 2.841 322 T HA 0.326 4.678 4.350 0.003 0.000 0.296 322 T C 0.476 175.319 174.700 0.238 0.000 1.166 322 T CA -0.627 61.546 62.100 0.122 0.000 1.007 322 T CB 1.261 70.156 68.868 0.044 0.000 1.253 322 T HN 0.477 nan 8.240 nan 0.000 0.511 323 E N 0.478 120.840 120.200 0.270 0.000 2.396 323 E HA -0.003 4.349 4.350 0.003 0.000 0.200 323 E C 1.884 178.574 176.600 0.150 0.000 1.023 323 E CA 1.712 58.269 56.400 0.261 0.000 0.857 323 E CB -0.684 29.099 29.700 0.138 0.000 0.775 323 E HN 0.733 nan 8.360 nan 0.000 0.525 324 A N 0.436 123.298 122.820 0.068 0.000 1.874 324 A HA -0.093 4.229 4.320 0.003 0.000 0.214 324 A C 1.779 179.333 177.584 -0.049 0.000 1.189 324 A CA 1.381 53.422 52.037 0.007 0.000 0.615 324 A CB -0.243 18.751 19.000 -0.010 0.000 0.830 324 A HN 0.216 nan 8.150 nan 0.000 0.443 325 D N -1.184 119.144 120.400 -0.121 0.000 2.312 325 D HA -0.010 4.632 4.640 0.003 0.000 0.211 325 D C 1.291 177.367 176.300 -0.374 0.000 0.964 325 D CA 0.716 54.557 54.000 -0.264 0.000 0.877 325 D CB -0.160 40.428 40.800 -0.354 0.000 0.924 325 D HN 0.526 nan 8.370 nan 0.000 0.515 326 F N 1.224 121.120 119.950 -0.090 0.000 2.335 326 F HA -0.050 4.479 4.527 0.003 0.000 0.296 326 F C 2.619 178.355 175.800 -0.107 0.000 1.091 326 F CA 0.526 58.466 58.000 -0.101 0.000 1.399 326 F CB 0.141 39.126 39.000 -0.025 0.000 1.067 326 F HN -0.074 nan 8.300 nan 0.000 0.520 327 Q N 0.249 120.098 119.800 0.082 0.000 2.331 327 Q HA -0.131 4.211 4.340 0.003 0.000 0.203 327 Q C 1.679 177.636 176.000 -0.071 0.000 0.944 327 Q CA 1.164 56.966 55.803 -0.001 0.000 0.892 327 Q CB -0.423 28.299 28.738 -0.026 0.000 0.983 327 Q HN 0.401 nan 8.270 nan 0.000 0.482 328 E N 2.207 122.348 120.200 -0.097 0.000 2.031 328 E HA -0.191 4.161 4.350 0.003 0.000 0.193 328 E C 1.858 178.348 176.600 -0.184 0.000 0.994 328 E CA 1.521 57.841 56.400 -0.132 0.000 0.800 328 E CB -0.466 29.146 29.700 -0.147 0.000 0.752 328 E HN 0.475 nan 8.360 nan 0.000 0.447 329 L N 0.306 121.354 121.223 -0.291 0.000 2.046 329 L HA -0.038 4.304 4.340 0.003 0.000 0.208 329 L C 2.599 179.310 176.870 -0.266 0.000 1.077 329 L CA 1.234 55.814 54.840 -0.434 0.000 0.747 329 L CB -1.038 40.467 42.059 -0.923 0.000 0.896 329 L HN 0.391 nan 8.230 nan 0.000 0.432 330 G N 1.268 109.984 108.800 -0.140 0.000 2.586 330 G HA2 -0.317 3.645 3.960 0.003 0.000 0.218 330 G HA3 -0.317 3.645 3.960 0.003 0.000 0.218 330 G C 1.599 176.489 174.900 -0.017 0.000 1.216 330 G CA 1.186 46.290 45.100 0.007 0.000 0.786 330 G HN 0.504 nan 8.290 nan 0.000 0.583 331 R N 0.475 120.939 120.500 -0.059 0.000 2.193 331 R HA 0.021 4.363 4.340 0.003 0.000 0.229 331 R C 1.388 177.665 176.300 -0.039 0.000 1.110 331 R CA 1.162 57.233 56.100 -0.047 0.000 0.988 331 R CB -0.362 29.901 30.300 -0.062 0.000 0.871 331 R HN 0.285 nan 8.270 nan 0.000 0.458 332 K N 3.000 123.357 120.400 -0.071 0.000 2.095 332 K HA -0.027 4.295 4.320 0.003 0.000 0.258 332 K C -0.749 175.828 176.600 -0.039 0.000 1.120 332 K CA 0.750 56.991 56.287 -0.076 0.000 1.026 332 K CB -0.200 32.218 32.500 -0.137 0.000 1.256 332 K HN 0.457 nan 8.250 nan 0.000 0.360 333 T N 0.282 114.843 114.554 0.012 0.000 0.541 333 T HA -0.232 4.120 4.350 0.003 0.000 0.774 333 T C -0.458 174.322 174.700 0.133 0.000 0.992 333 T CA 0.525 62.673 62.100 0.080 0.000 4.077 333 T CB -0.853 68.090 68.868 0.124 0.000 2.303 333 T HN 0.702 nan 8.240 nan 0.000 0.398 334 D N -1.268 119.262 120.400 0.217 0.000 3.145 334 D HA 0.612 5.254 4.640 0.003 0.000 0.345 334 D C 1.206 177.645 176.300 0.232 0.000 1.391 334 D CA 0.475 54.609 54.000 0.223 0.000 0.930 334 D CB -0.202 40.671 40.800 0.121 0.000 1.451 334 D HN 2.112 nan 8.370 nan 0.000 0.555 335 G N -1.745 107.124 108.800 0.114 0.000 2.184 335 G HA2 -0.261 3.701 3.960 0.003 0.000 0.264 335 G HA3 -0.261 3.701 3.960 0.003 0.000 0.264 335 G C -0.502 174.341 174.900 -0.096 0.000 0.975 335 G CA 0.524 45.622 45.100 -0.004 0.000 0.642 335 G HN 0.405 nan 8.290 nan 0.000 0.536 336 Y N 1.274 121.585 120.300 0.018 0.000 2.419 336 Y HA 0.597 5.149 4.550 0.004 0.000 0.328 336 Y C 0.992 176.883 175.900 -0.015 0.000 1.162 336 Y CA 0.093 58.195 58.100 0.003 0.000 1.174 336 Y CB 1.858 40.329 38.460 0.018 0.000 1.228 336 Y HN 0.396 nan 8.280 nan 0.000 0.473 337 S N -0.405 115.365 115.700 0.117 0.000 2.726 337 S HA 0.528 5.000 4.470 0.003 0.000 0.308 337 S C 1.108 175.700 174.600 -0.013 0.000 1.115 337 S CA -0.344 57.876 58.200 0.032 0.000 0.965 337 S CB 1.257 64.456 63.200 -0.001 0.000 1.145 337 S HN 0.864 nan 8.310 nan 0.000 0.532 338 G N 0.508 109.289 108.800 -0.031 0.000 2.440 338 G HA2 -0.017 3.945 3.960 0.003 0.000 0.218 338 G HA3 -0.017 3.945 3.960 0.003 0.000 0.218 338 G C 1.426 176.244 174.900 -0.136 0.000 1.154 338 G CA 1.037 46.102 45.100 -0.058 0.000 0.767 338 G HN 1.109 nan 8.290 nan 0.000 0.552 339 A N 1.234 124.007 122.820 -0.078 0.000 1.824 339 A HA -0.074 4.248 4.320 0.003 0.000 0.215 339 A C 2.070 179.587 177.584 -0.112 0.000 1.209 339 A CA 2.020 54.006 52.037 -0.085 0.000 0.614 339 A CB -0.846 18.131 19.000 -0.038 0.000 0.852 339 A HN 0.286 nan 8.150 nan 0.000 0.447 340 D N 0.036 120.418 120.400 -0.029 0.000 2.495 340 D HA -0.252 4.390 4.640 0.003 0.000 0.201 340 D C 1.836 178.111 176.300 -0.041 0.000 1.041 340 D CA 2.092 56.132 54.000 0.068 0.000 0.890 340 D CB -0.774 40.183 40.800 0.262 0.000 1.089 340 D HN 0.484 nan 8.370 nan 0.000 0.471 341 I N 0.669 121.157 120.570 -0.136 0.000 2.143 341 I HA -0.344 3.828 4.170 0.003 0.000 0.245 341 I C 2.696 178.466 176.117 -0.578 0.000 1.068 341 I CA 1.402 62.428 61.300 -0.458 0.000 1.326 341 I CB -0.402 37.162 38.000 -0.728 0.000 1.028 341 I HN -0.004 nan 8.210 nan 0.000 0.412 342 S N 0.907 116.205 115.700 -0.669 0.000 2.370 342 S HA -0.167 4.305 4.470 0.003 0.000 0.226 342 S C 1.954 176.372 174.600 -0.304 0.000 1.033 342 S CA 1.556 59.317 58.200 -0.730 0.000 1.011 342 S CB -0.398 62.439 63.200 -0.605 0.000 0.852 342 S HN 0.396 nan 8.310 nan 0.000 0.457 343 I N 0.653 121.112 120.570 -0.186 0.000 2.361 343 I HA -0.160 4.012 4.170 0.003 0.000 0.251 343 I C 1.978 178.058 176.117 -0.062 0.000 1.133 343 I CA 0.855 62.103 61.300 -0.087 0.000 1.413 343 I CB -0.505 37.470 38.000 -0.041 0.000 1.073 343 I HN 0.268 nan 8.210 nan 0.000 0.424 344 I N 0.468 120.996 120.570 -0.071 0.000 2.163 344 I HA -0.181 3.991 4.170 0.003 0.000 0.240 344 I C 2.478 178.595 176.117 0.000 0.000 1.081 344 I CA 1.239 62.524 61.300 -0.025 0.000 1.353 344 I CB -0.636 37.364 38.000 -0.001 0.000 1.054 344 I HN -0.048 nan 8.210 nan 0.000 0.407 345 V N 0.973 120.883 119.914 -0.006 0.000 2.546 345 V HA -0.308 3.814 4.120 0.003 0.000 0.254 345 V C 2.606 178.719 176.094 0.032 0.000 1.076 345 V CA 2.118 64.452 62.300 0.056 0.000 1.087 345 V CB -1.118 30.724 31.823 0.033 0.000 0.674 345 V HN 0.426 nan 8.190 nan 0.000 0.470 346 R N 1.114 121.609 120.500 -0.008 0.000 2.090 346 R HA -0.152 4.190 4.340 0.003 0.000 0.228 346 R C 1.906 178.209 176.300 0.005 0.000 1.110 346 R CA 2.207 58.306 56.100 -0.002 0.000 0.973 346 R CB -0.660 29.629 30.300 -0.019 0.000 0.869 346 R HN 0.571 nan 8.270 nan 0.000 0.440 347 D N -0.640 119.759 120.400 -0.001 0.000 2.194 347 D HA 0.037 4.679 4.640 0.003 0.000 0.204 347 D C 1.536 177.841 176.300 0.008 0.000 0.964 347 D CA 1.075 55.075 54.000 0.000 0.000 0.846 347 D CB 0.031 40.825 40.800 -0.010 0.000 0.962 347 D HN 0.370 nan 8.370 nan 0.000 0.490 348 A N -0.174 122.654 122.820 0.012 0.000 2.172 348 A HA 0.016 4.338 4.320 0.003 0.000 0.216 348 A C 2.008 179.615 177.584 0.040 0.000 1.154 348 A CA 0.577 52.627 52.037 0.021 0.000 0.701 348 A CB -0.476 18.540 19.000 0.026 0.000 0.789 348 A HN 0.360 nan 8.150 nan 0.000 0.465 349 L N -2.227 119.019 121.223 0.038 0.000 2.249 349 L HA 0.005 4.347 4.340 0.003 0.000 0.207 349 L C 2.355 179.242 176.870 0.029 0.000 1.090 349 L CA 0.506 55.369 54.840 0.039 0.000 0.802 349 L CB -0.265 41.816 42.059 0.036 0.000 0.947 349 L HN 0.258 nan 8.230 nan 0.000 0.453 350 M N -0.746 118.867 119.600 0.022 0.000 2.349 350 M HA -0.079 4.403 4.480 0.003 0.000 0.266 350 M C 2.131 178.446 176.300 0.025 0.000 1.076 350 M CA 1.128 56.437 55.300 0.015 0.000 1.126 350 M CB -0.487 32.117 32.600 0.008 0.000 1.392 350 M HN 0.097 nan 8.290 nan 0.000 0.440 351 Q N 0.226 120.049 119.800 0.039 0.000 2.007 351 Q HA -0.239 4.103 4.340 0.003 0.000 0.214 351 Q C -0.427 175.606 176.000 0.055 0.000 1.031 351 Q CA 2.343 58.183 55.803 0.063 0.000 0.886 351 Q CB -2.518 26.274 28.738 0.090 0.000 0.992 351 Q HN 0.301 nan 8.270 nan 0.000 0.415 352 P HA -0.170 nan 4.420 nan 0.000 0.218 352 P C 1.764 179.080 177.300 0.025 0.000 1.154 352 P CA 1.539 64.662 63.100 0.038 0.000 0.872 352 P CB -0.120 31.602 31.700 0.036 0.000 0.790 353 V N 0.362 120.283 119.914 0.011 0.000 2.358 353 V HA -0.239 3.883 4.120 0.003 0.000 0.246 353 V C 2.490 178.576 176.094 -0.014 0.000 1.047 353 V CA 1.963 64.255 62.300 -0.014 0.000 1.035 353 V CB -1.150 30.651 31.823 -0.035 0.000 0.658 353 V HN 0.165 nan 8.190 nan 0.000 0.452 354 R N 0.860 121.362 120.500 0.003 0.000 2.115 354 R HA -0.132 4.210 4.340 0.003 0.000 0.230 354 R C 2.187 178.502 176.300 0.026 0.000 1.111 354 R CA 1.156 57.264 56.100 0.013 0.000 0.976 354 R CB -0.621 29.694 30.300 0.025 0.000 0.870 354 R HN 0.458 nan 8.270 nan 0.000 0.445 355 K N 1.103 121.517 120.400 0.024 0.000 2.020 355 K HA -0.126 4.197 4.320 0.003 0.000 0.212 355 K C 2.193 178.804 176.600 0.018 0.000 1.050 355 K CA 2.005 58.295 56.287 0.005 0.000 0.929 355 K CB -0.311 32.186 32.500 -0.004 0.000 0.714 355 K HN 0.011 nan 8.250 nan 0.000 0.443 356 V N 2.235 122.185 119.914 0.059 0.000 2.427 356 V HA -0.266 3.856 4.120 0.003 0.000 0.248 356 V C 2.471 178.703 176.094 0.230 0.000 1.051 356 V CA 1.991 64.391 62.300 0.166 0.000 1.048 356 V CB -0.788 31.117 31.823 0.137 0.000 0.666 356 V HN 0.455 nan 8.190 nan 0.000 0.456 357 Q N 1.781 121.633 119.800 0.087 0.000 2.062 357 Q HA -0.057 4.285 4.340 0.003 0.000 0.196 357 Q C 1.341 177.508 176.000 0.279 0.000 0.967 357 Q CA 1.470 57.335 55.803 0.103 0.000 0.832 357 Q CB -0.373 28.320 28.738 -0.075 0.000 0.899 357 Q HN 0.634 nan 8.270 nan 0.000 0.442 358 S N 0.229 116.016 115.700 0.144 0.000 2.891 358 S HA 0.759 5.231 4.470 0.003 0.000 0.186 358 S C -0.417 174.209 174.600 0.042 0.000 1.401 358 S CA -0.562 57.702 58.200 0.106 0.000 1.035 358 S CB 1.033 64.272 63.200 0.065 0.000 1.293 358 S HN 0.468 nan 8.310 nan 0.000 0.493 359 A N 1.750 124.597 122.820 0.044 0.000 2.355 359 A HA 0.743 5.065 4.320 0.003 0.000 0.324 359 A C 1.118 178.608 177.584 -0.157 0.000 1.117 359 A CA -0.429 51.533 52.037 -0.126 0.000 0.785 359 A CB 1.076 19.884 19.000 -0.320 0.000 1.254 359 A HN 0.628 nan 8.150 nan 0.000 0.453 360 T N -0.303 114.078 114.554 -0.289 0.000 2.852 360 T HA 0.173 4.525 4.350 0.003 0.000 0.256 360 T C 0.637 174.850 174.700 -0.811 0.000 1.038 360 T CA 1.469 63.258 62.100 -0.519 0.000 1.141 360 T CB -0.465 68.071 68.868 -0.552 0.000 0.869 360 T HN 0.779 nan 8.240 nan 0.000 0.439 361 H N -0.992 118.004 119.070 -0.124 0.000 2.977 361 H HA 0.664 5.222 4.556 0.003 0.000 0.350 361 H C -1.655 173.535 175.328 -0.231 0.000 1.238 361 H CA -1.147 54.883 56.048 -0.030 0.000 1.124 361 H CB 1.269 31.023 29.762 -0.013 0.000 1.866 361 H HN 0.158 nan 8.280 nan 0.000 0.550 362 F N 0.302 120.335 119.950 0.138 0.000 2.588 362 F HA 0.430 4.958 4.527 0.003 0.000 0.314 362 F C -0.635 175.202 175.800 0.062 0.000 1.069 362 F CA -1.047 57.000 58.000 0.079 0.000 0.931 362 F CB 2.105 41.140 39.000 0.058 0.000 1.260 362 F HN 0.377 nan 8.300 nan 0.000 0.465 363 K N 1.686 122.218 120.400 0.220 0.000 2.450 363 K HA 0.421 4.743 4.320 0.003 0.000 0.257 363 K C -0.849 175.819 176.600 0.113 0.000 0.953 363 K CA -1.025 55.337 56.287 0.125 0.000 0.844 363 K CB 2.416 34.953 32.500 0.062 0.000 1.103 363 K HN 0.568 nan 8.250 nan 0.000 0.429 364 K N 2.699 123.151 120.400 0.087 0.000 2.527 364 K HA 0.024 4.346 4.320 0.003 0.000 0.278 364 K C -0.041 176.588 176.600 0.048 0.000 0.981 364 K CA -0.141 56.183 56.287 0.062 0.000 1.009 364 K CB 0.497 33.021 32.500 0.041 0.000 0.895 364 K HN 0.638 nan 8.250 nan 0.000 0.493 365 V N 0.956 120.895 119.914 0.043 0.000 3.105 365 V HA 0.636 4.758 4.120 0.003 0.000 0.311 365 V C -1.020 175.089 176.094 0.025 0.000 1.287 365 V CA -1.205 61.115 62.300 0.033 0.000 1.066 365 V CB 1.591 33.436 31.823 0.037 0.000 1.105 365 V HN 0.956 nan 8.190 nan 0.000 0.462 366 R N 0.275 120.787 120.500 0.020 0.000 2.732 366 R HA 0.853 5.195 4.340 0.003 0.000 0.278 366 R C -0.219 176.091 176.300 0.017 0.000 0.976 366 R CA 0.383 56.492 56.100 0.016 0.000 0.963 366 R CB 1.613 31.920 30.300 0.012 0.000 1.150 366 R HN 2.237 nan 8.270 nan 0.000 0.478 367 G N 2.245 111.054 108.800 0.014 0.000 2.333 367 G HA2 0.061 4.023 3.960 0.003 0.000 0.330 367 G HA3 0.061 4.023 3.960 0.003 0.000 0.330 367 G C -3.144 171.764 174.900 0.013 0.000 1.465 367 G CA -1.159 43.949 45.100 0.014 0.000 0.996 367 G HN 0.423 nan 8.290 nan 0.000 0.655 368 P HA 0.255 nan 4.420 nan 0.000 0.265 368 P C 0.608 177.916 177.300 0.012 0.000 1.187 368 P CA 0.370 63.476 63.100 0.011 0.000 0.766 368 P CB 0.631 32.337 31.700 0.010 0.000 0.820 369 S N 3.538 119.244 115.700 0.010 0.000 2.531 369 S HA 0.113 4.585 4.470 0.003 0.000 0.279 369 S C 1.375 175.981 174.600 0.011 0.000 1.305 369 S CA -0.577 57.629 58.200 0.010 0.000 1.058 369 S CB 0.691 63.896 63.200 0.008 0.000 0.899 369 S HN 0.385 nan 8.310 nan 0.000 0.493 370 R N 2.603 123.111 120.500 0.013 0.000 2.154 370 R HA -0.185 4.157 4.340 0.003 0.000 0.248 370 R C 1.951 178.257 176.300 0.010 0.000 1.155 370 R CA 1.936 58.044 56.100 0.013 0.000 0.979 370 R CB -1.363 28.947 30.300 0.016 0.000 0.869 370 R HN 0.913 nan 8.270 nan 0.000 0.452 371 A N -0.442 122.383 122.820 0.009 0.000 2.067 371 A HA -0.028 4.294 4.320 0.003 0.000 0.217 371 A C 0.350 177.938 177.584 0.006 0.000 1.156 371 A CA 0.838 52.880 52.037 0.007 0.000 0.683 371 A CB 0.137 19.141 19.000 0.006 0.000 0.808 371 A HN 0.324 nan 8.150 nan 0.000 0.455 372 D N -2.198 118.206 120.400 0.007 0.000 2.470 372 D HA 0.278 4.920 4.640 0.003 0.000 0.233 372 D C -2.642 173.662 176.300 0.006 0.000 1.372 372 D CA -1.235 52.768 54.000 0.006 0.000 0.994 372 D CB 1.671 42.474 40.800 0.005 0.000 1.377 372 D HN -0.148 nan 8.370 nan 0.000 0.586 373 P HA -0.039 nan 4.420 nan 0.000 0.222 373 P C 0.716 178.020 177.300 0.006 0.000 1.147 373 P CA 0.838 63.942 63.100 0.007 0.000 0.790 373 P CB 0.504 32.208 31.700 0.007 0.000 0.780 374 N N -1.538 117.165 118.700 0.005 0.000 2.300 374 N HA -0.048 4.694 4.740 0.003 0.000 0.179 374 N C 0.055 175.568 175.510 0.005 0.000 1.016 374 N CA 0.595 53.648 53.050 0.005 0.000 0.876 374 N CB -0.816 37.673 38.487 0.004 0.000 0.979 374 N HN 0.089 nan 8.380 nan 0.000 0.432 375 C N 3.018 122.321 119.300 0.005 0.000 2.262 375 C HA 0.301 4.763 4.460 0.003 0.000 0.413 375 C C 0.230 175.223 174.990 0.006 0.000 1.019 375 C CA -1.464 57.557 59.018 0.005 0.000 1.320 375 C CB -2.569 25.173 27.740 0.004 0.000 1.657 375 C HN 0.226 nan 8.230 nan 0.000 0.510 376 I N 2.702 123.275 120.570 0.006 0.000 2.993 376 I HA 0.484 4.656 4.170 0.003 0.000 0.286 376 I C 0.528 176.649 176.117 0.007 0.000 1.215 376 I CA 0.370 61.674 61.300 0.007 0.000 1.393 376 I CB -0.271 37.733 38.000 0.006 0.000 1.371 376 I HN 0.289 nan 8.210 nan 0.000 0.602 377 V N 1.414 121.333 119.914 0.008 0.000 3.189 377 V HA 0.570 4.692 4.120 0.003 0.000 0.312 377 V C -0.464 175.635 176.094 0.009 0.000 1.452 377 V CA -0.488 61.816 62.300 0.007 0.000 1.006 377 V CB 1.871 33.698 31.823 0.007 0.000 1.083 377 V HN 0.997 nan 8.190 nan 0.000 0.481 378 N N -0.115 118.591 118.700 0.009 0.000 2.423 378 N HA 0.104 4.846 4.740 0.003 0.000 0.262 378 N C -0.642 174.876 175.510 0.013 0.000 1.467 378 N CA 0.405 53.462 53.050 0.011 0.000 0.847 378 N CB -0.007 38.485 38.487 0.009 0.000 1.394 378 N HN 0.828 nan 8.380 nan 0.000 0.495 379 D N -0.342 120.066 120.400 0.012 0.000 2.540 379 D HA 0.189 4.831 4.640 0.003 0.000 0.229 379 D C 0.012 176.320 176.300 0.013 0.000 1.250 379 D CA -0.280 53.727 54.000 0.011 0.000 0.817 379 D CB 0.067 40.869 40.800 0.003 0.000 1.060 379 D HN 0.163 nan 8.370 nan 0.000 0.508 380 L N 0.700 121.936 121.223 0.021 0.000 2.410 380 L HA 0.228 4.570 4.340 0.003 0.000 0.273 380 L C -0.454 176.446 176.870 0.049 0.000 1.144 380 L CA -0.379 54.478 54.840 0.029 0.000 0.863 380 L CB 0.621 42.700 42.059 0.034 0.000 1.140 380 L HN -0.033 nan 8.230 nan 0.000 0.463 381 L N 3.739 124.993 121.223 0.053 0.000 2.280 381 L HA 0.409 4.751 4.340 0.003 0.000 0.287 381 L C 0.356 177.378 176.870 0.253 0.000 1.023 381 L CA 0.349 55.262 54.840 0.121 0.000 0.819 381 L CB 1.588 43.668 42.059 0.035 0.000 1.212 381 L HN 0.516 nan 8.230 nan 0.000 0.420 382 T N 4.543 119.267 114.554 0.282 0.000 2.936 382 T HA 0.659 5.011 4.350 0.003 0.000 0.282 382 T C -2.667 172.235 174.700 0.336 0.000 1.003 382 T CA -2.063 60.214 62.100 0.295 0.000 1.005 382 T CB 1.561 70.508 68.868 0.131 0.000 1.097 382 T HN 0.319 nan 8.240 nan 0.000 0.532 383 P HA 0.405 nan 4.420 nan 0.000 0.282 383 P C -0.880 176.240 177.300 -0.301 0.000 1.249 383 P CA -0.423 62.282 63.100 -0.658 0.000 0.806 383 P CB 0.286 31.542 31.700 -0.740 0.000 0.984 384 C N -0.502 118.624 119.300 -0.290 0.000 3.171 384 C HA 0.658 5.120 4.460 0.003 0.000 0.308 384 C C 0.601 175.554 174.990 -0.061 0.000 1.334 384 C CA -0.914 58.032 59.018 -0.120 0.000 1.473 384 C CB 1.049 28.763 27.740 -0.042 0.000 1.866 384 C HN 0.557 nan 8.230 nan 0.000 0.465 385 S N 1.702 117.379 115.700 -0.038 0.000 2.584 385 S HA 0.344 4.816 4.470 0.003 0.000 0.270 385 S C -1.212 173.448 174.600 0.100 0.000 1.346 385 S CA -0.327 57.876 58.200 0.005 0.000 1.018 385 S CB 0.514 63.691 63.200 -0.040 0.000 0.899 385 S HN 0.734 nan 8.310 nan 0.000 0.542 386 P HA -0.127 nan 4.420 nan 0.000 0.211 386 P C 0.365 177.539 177.300 -0.209 0.000 1.038 386 P CA 1.570 64.754 63.100 0.139 0.000 0.988 386 P CB -0.196 31.579 31.700 0.125 0.000 0.758 387 G N -0.306 108.430 108.800 -0.107 0.000 2.607 387 G HA2 0.355 4.317 3.960 0.003 0.000 0.332 387 G HA3 0.355 4.317 3.960 0.003 0.000 0.332 387 G C -0.912 173.937 174.900 -0.084 0.000 1.046 387 G CA -0.033 44.997 45.100 -0.117 0.000 1.099 387 G HN 0.017 nan 8.290 nan 0.000 0.451 388 D N 1.778 122.123 120.400 -0.092 0.000 2.566 388 D HA 0.412 5.054 4.640 0.003 0.000 0.254 388 D C -1.449 174.820 176.300 -0.052 0.000 1.090 388 D CA -1.603 52.360 54.000 -0.061 0.000 1.034 388 D CB 2.026 42.796 40.800 -0.050 0.000 1.434 388 D HN -0.012 nan 8.370 nan 0.000 0.509 389 P HA 0.066 nan 4.420 nan 0.000 0.224 389 P C -0.049 177.239 177.300 -0.020 0.000 1.138 389 P CA 0.970 64.055 63.100 -0.026 0.000 0.780 389 P CB 0.248 31.936 31.700 -0.020 0.000 0.755 390 G N -2.088 106.698 108.800 -0.022 0.000 4.193 390 G HA2 0.408 4.370 3.960 0.003 0.000 0.238 390 G HA3 0.408 4.370 3.960 0.003 0.000 0.238 390 G C -0.562 174.337 174.900 -0.002 0.000 3.770 390 G CA 0.024 45.118 45.100 -0.010 0.000 0.587 390 G HN 0.325 nan 8.290 nan 0.000 0.219 391 A N 1.633 124.428 122.820 -0.043 0.000 2.295 391 A HA 0.943 5.265 4.320 0.003 0.000 0.318 391 A C 0.030 177.591 177.584 -0.040 0.000 1.134 391 A CA -0.666 51.342 52.037 -0.047 0.000 0.827 391 A CB 0.756 19.633 19.000 -0.205 0.000 1.136 391 A HN 1.196 nan 8.150 nan 0.000 0.493 392 I N -0.561 120.063 120.570 0.090 0.000 2.644 392 I HA 0.400 4.572 4.170 0.003 0.000 0.291 392 I C -0.474 175.832 176.117 0.314 0.000 1.180 392 I CA -0.865 60.516 61.300 0.135 0.000 1.040 392 I CB 1.191 39.253 38.000 0.102 0.000 1.255 392 I HN 0.723 nan 8.210 nan 0.000 0.422 393 E N 6.372 126.766 120.200 0.323 0.000 2.734 393 E HA 0.155 4.507 4.350 0.003 0.000 0.235 393 E C -1.120 175.580 176.600 0.165 0.000 1.107 393 E CA 0.810 57.385 56.400 0.291 0.000 0.951 393 E CB 0.198 29.997 29.700 0.164 0.000 0.955 393 E HN 0.529 nan 8.360 nan 0.000 0.515 394 M N 2.632 122.340 119.600 0.179 0.000 2.779 394 M HA 0.507 4.989 4.480 0.003 0.000 0.277 394 M C -0.674 175.742 176.300 0.193 0.000 1.284 394 M CA -0.647 54.755 55.300 0.170 0.000 0.801 394 M CB 1.927 34.688 32.600 0.268 0.000 1.712 394 M HN 0.565 nan 8.290 nan 0.000 0.453 395 T N -2.883 111.722 114.554 0.084 0.000 2.957 395 T HA 0.287 4.639 4.350 0.003 0.000 0.336 395 T C 0.640 175.229 174.700 -0.186 0.000 1.462 395 T CA -0.949 61.183 62.100 0.053 0.000 1.073 395 T CB 0.875 69.648 68.868 -0.158 0.000 1.319 395 T HN 0.907 nan 8.240 nan 0.000 0.485 396 W N 1.915 123.202 121.300 -0.022 0.000 2.313 396 W HA -0.198 4.464 4.660 0.003 0.000 0.293 396 W C 1.259 177.718 176.519 -0.100 0.000 1.216 396 W CA 1.078 58.354 57.345 -0.116 0.000 1.223 396 W CB -0.932 28.531 29.460 0.005 0.000 1.138 396 W HN 0.514 nan 8.180 nan 0.000 0.535 397 M N 1.689 120.705 119.600 -0.973 0.000 2.539 397 M HA -0.126 4.356 4.480 0.003 0.000 0.261 397 M C 0.777 176.855 176.300 -0.371 0.000 1.069 397 M CA 1.572 56.348 55.300 -0.873 0.000 1.081 397 M CB -0.928 31.079 32.600 -0.987 0.000 1.412 397 M HN 0.038 nan 8.290 nan 0.000 0.482 398 D N -1.078 119.147 120.400 -0.292 0.000 2.431 398 D HA 0.101 4.743 4.640 0.003 0.000 0.227 398 D C 0.288 176.486 176.300 -0.170 0.000 1.030 398 D CA 0.199 54.081 54.000 -0.195 0.000 0.897 398 D CB 0.699 41.396 40.800 -0.172 0.000 1.058 398 D HN 0.098 nan 8.370 nan 0.000 0.500 399 V N 3.838 123.616 119.914 -0.227 0.000 2.529 399 V HA 0.090 4.212 4.120 0.003 0.000 0.292 399 V C -2.104 173.937 176.094 -0.088 0.000 1.028 399 V CA -0.920 61.247 62.300 -0.222 0.000 1.074 399 V CB 0.415 32.017 31.823 -0.370 0.000 0.958 399 V HN -0.066 nan 8.190 nan 0.000 0.481 400 P HA 0.163 nan 4.420 nan 0.000 0.271 400 P C 1.184 178.483 177.300 -0.001 0.000 1.220 400 P CA 0.275 63.361 63.100 -0.023 0.000 0.768 400 P CB 1.043 32.728 31.700 -0.025 0.000 0.848 401 G N 3.561 112.371 108.800 0.018 0.000 2.624 401 G HA2 -0.336 3.626 3.960 0.003 0.000 0.221 401 G HA3 -0.336 3.626 3.960 0.003 0.000 0.221 401 G C 1.132 176.041 174.900 0.016 0.000 1.169 401 G CA 1.369 46.484 45.100 0.025 0.000 0.771 401 G HN 0.627 nan 8.290 nan 0.000 0.598 402 D N 0.198 120.603 120.400 0.009 0.000 2.249 402 D HA -0.023 4.619 4.640 0.003 0.000 0.205 402 D C 1.870 178.174 176.300 0.007 0.000 0.962 402 D CA 0.618 54.623 54.000 0.008 0.000 0.860 402 D CB -0.409 40.394 40.800 0.006 0.000 0.955 402 D HN 0.320 nan 8.370 nan 0.000 0.505 403 K N -0.118 120.281 120.400 -0.001 0.000 2.505 403 K HA 0.110 4.432 4.320 0.003 0.000 0.192 403 K C 0.277 176.875 176.600 -0.003 0.000 1.025 403 K CA -0.324 55.960 56.287 -0.005 0.000 1.086 403 K CB 0.249 32.738 32.500 -0.018 0.000 0.840 403 K HN 0.142 nan 8.250 nan 0.000 0.514 404 L N 1.058 122.285 121.223 0.007 0.000 2.282 404 L HA 0.299 4.641 4.340 0.003 0.000 0.288 404 L C -0.822 176.079 176.870 0.052 0.000 1.033 404 L CA -0.503 54.352 54.840 0.026 0.000 0.807 404 L CB 1.123 43.199 42.059 0.029 0.000 1.209 404 L HN -0.018 nan 8.230 nan 0.000 0.423 405 L N 5.143 126.415 121.223 0.080 0.000 2.287 405 L HA 0.434 4.776 4.340 0.003 0.000 0.280 405 L C -0.318 176.606 176.870 0.091 0.000 1.055 405 L CA -0.528 54.357 54.840 0.075 0.000 0.863 405 L CB 0.495 42.597 42.059 0.072 0.000 1.245 405 L HN 0.799 nan 8.230 nan 0.000 0.432 406 E N 5.115 125.357 120.200 0.071 0.000 2.344 406 E HA 0.369 4.721 4.350 0.003 0.000 0.270 406 E C -2.445 174.187 176.600 0.053 0.000 1.021 406 E CA -1.570 54.870 56.400 0.068 0.000 0.887 406 E CB -0.022 29.707 29.700 0.048 0.000 0.997 406 E HN 0.356 nan 8.360 nan 0.000 0.429 407 P HA 0.079 nan 4.420 nan 0.000 0.274 407 P C -0.840 176.481 177.300 0.035 0.000 1.237 407 P CA -0.625 62.497 63.100 0.037 0.000 0.793 407 P CB 0.785 32.503 31.700 0.029 0.000 0.977 408 V N -1.212 118.722 119.914 0.033 0.000 3.019 408 V HA 0.472 4.594 4.120 0.003 0.000 0.317 408 V C -0.212 175.908 176.094 0.043 0.000 1.094 408 V CA -1.060 61.263 62.300 0.037 0.000 1.000 408 V CB 1.724 33.570 31.823 0.037 0.000 1.060 408 V HN 0.191 nan 8.190 nan 0.000 0.443 409 V N 3.919 123.862 119.914 0.048 0.000 2.493 409 V HA 0.260 4.382 4.120 0.003 0.000 0.292 409 V C 1.051 177.172 176.094 0.044 0.000 1.016 409 V CA 1.059 63.392 62.300 0.054 0.000 1.097 409 V CB 0.103 31.961 31.823 0.059 0.000 0.947 409 V HN 1.281 nan 8.190 nan 0.000 0.479 410 S N 5.876 121.608 115.700 0.053 0.000 2.690 410 S HA 0.453 4.925 4.470 0.003 0.000 0.285 410 S C 0.836 175.445 174.600 0.015 0.000 1.135 410 S CA -0.743 57.481 58.200 0.041 0.000 1.020 410 S CB 1.111 64.356 63.200 0.074 0.000 1.159 410 S HN 0.481 nan 8.310 nan 0.000 0.534 411 M N -0.514 119.087 119.600 0.001 0.000 2.248 411 M HA 0.133 4.615 4.480 0.003 0.000 0.265 411 M C 1.627 177.928 176.300 0.003 0.000 1.079 411 M CA 1.047 56.311 55.300 -0.060 0.000 1.150 411 M CB -0.956 31.594 32.600 -0.084 0.000 1.366 411 M HN 0.953 nan 8.290 nan 0.000 0.433 412 W N 2.148 123.395 121.300 -0.088 0.000 2.335 412 W HA -0.239 4.423 4.660 0.004 0.000 0.311 412 W C 1.689 178.170 176.519 -0.064 0.000 1.213 412 W CA 1.943 59.245 57.345 -0.072 0.000 1.274 412 W CB -0.375 29.053 29.460 -0.053 0.000 1.148 412 W HN 0.257 nan 8.180 nan 0.000 0.498 413 D N 0.152 120.714 120.400 0.270 0.000 2.137 413 D HA -0.316 4.326 4.640 0.003 0.000 0.189 413 D C 1.995 178.243 176.300 -0.085 0.000 0.998 413 D CA 2.378 56.457 54.000 0.131 0.000 0.839 413 D CB -0.964 39.916 40.800 0.133 0.000 0.962 413 D HN 0.183 nan 8.370 nan 0.000 0.446 414 M N 0.489 120.043 119.600 -0.075 0.000 2.605 414 M HA -0.207 4.275 4.480 0.003 0.000 0.269 414 M C 2.264 178.437 176.300 -0.213 0.000 1.064 414 M CA 1.475 56.700 55.300 -0.124 0.000 1.078 414 M CB -0.777 31.719 32.600 -0.173 0.000 1.234 414 M HN 0.035 nan 8.290 nan 0.000 0.483 415 L N -0.745 120.318 121.223 -0.267 0.000 2.026 415 L HA -0.371 3.971 4.340 0.003 0.000 0.231 415 L C 2.542 179.172 176.870 -0.400 0.000 1.095 415 L CA 2.191 56.837 54.840 -0.322 0.000 0.810 415 L CB -1.202 40.667 42.059 -0.316 0.000 0.909 415 L HN 0.391 nan 8.230 nan 0.000 0.444 416 R N 0.395 120.498 120.500 -0.663 0.000 2.134 416 R HA -0.234 4.108 4.340 0.003 0.000 0.248 416 R C 2.459 178.519 176.300 -0.400 0.000 1.143 416 R CA 2.247 57.889 56.100 -0.763 0.000 0.957 416 R CB -1.175 28.215 30.300 -1.516 0.000 0.867 416 R HN 0.368 nan 8.270 nan 0.000 0.441 417 S N -0.881 114.641 115.700 -0.297 0.000 2.419 417 S HA -0.107 4.365 4.470 0.003 0.000 0.235 417 S C 1.648 176.172 174.600 -0.127 0.000 1.019 417 S CA 1.246 59.351 58.200 -0.158 0.000 0.982 417 S CB -0.338 62.803 63.200 -0.097 0.000 0.789 417 S HN 0.406 nan 8.310 nan 0.000 0.490 418 L N 2.072 123.197 121.223 -0.164 0.000 2.084 418 L HA 0.225 4.567 4.340 0.003 0.000 0.202 418 L C 2.080 178.881 176.870 -0.115 0.000 1.074 418 L CA 2.253 57.007 54.840 -0.144 0.000 0.757 418 L CB -1.219 40.725 42.059 -0.192 0.000 0.918 418 L HN 0.373 nan 8.230 nan 0.000 0.444 419 S N -1.012 114.595 115.700 -0.155 0.000 2.845 419 S HA -0.038 4.434 4.470 0.003 0.000 0.246 419 S C 0.615 175.166 174.600 -0.081 0.000 0.987 419 S CA 0.721 58.848 58.200 -0.121 0.000 1.012 419 S CB -1.101 61.994 63.200 -0.174 0.000 0.793 419 S HN 0.507 nan 8.310 nan 0.000 0.544 420 S N -0.037 115.629 115.700 -0.056 0.000 2.924 420 S HA 0.282 4.754 4.470 0.003 0.000 0.244 420 S C -0.569 174.036 174.600 0.008 0.000 0.842 420 S CA -0.652 57.531 58.200 -0.028 0.000 1.086 420 S CB 0.837 64.007 63.200 -0.050 0.000 1.295 420 S HN 0.562 nan 8.310 nan 0.000 0.500 421 T N 1.367 115.949 114.554 0.048 0.000 2.932 421 T HA 0.491 4.843 4.350 0.003 0.000 0.318 421 T C -1.142 173.673 174.700 0.193 0.000 1.265 421 T CA -0.898 61.271 62.100 0.115 0.000 1.036 421 T CB 2.142 71.104 68.868 0.156 0.000 1.209 421 T HN 0.006 nan 8.240 nan 0.000 0.484 422 K N 2.050 122.525 120.400 0.126 0.000 2.318 422 K HA 0.565 4.887 4.320 0.003 0.000 0.249 422 K C -2.647 173.825 176.600 -0.213 0.000 0.942 422 K CA -2.375 53.919 56.287 0.011 0.000 0.808 422 K CB 1.691 34.179 32.500 -0.020 0.000 1.189 422 K HN 0.343 nan 8.250 nan 0.000 0.428 423 P HA -0.021 nan 4.420 nan 0.000 0.271 423 P C 0.363 177.475 177.300 -0.313 0.000 1.233 423 P CA -0.046 62.594 63.100 -0.767 0.000 0.764 423 P CB 0.671 31.902 31.700 -0.781 0.000 0.825 424 T N -0.279 114.144 114.554 -0.219 0.000 3.228 424 T HA 0.079 4.431 4.350 0.003 0.000 0.261 424 T C 0.596 175.251 174.700 -0.075 0.000 1.171 424 T CA 0.076 62.115 62.100 -0.102 0.000 1.056 424 T CB -0.499 68.334 68.868 -0.057 0.000 0.938 424 T HN 0.198 nan 8.240 nan 0.000 0.539 425 V N 2.725 122.576 119.914 -0.105 0.000 2.482 425 V HA 0.453 4.575 4.120 0.003 0.000 0.295 425 V C -0.484 175.576 176.094 -0.056 0.000 1.026 425 V CA -1.398 60.870 62.300 -0.053 0.000 0.856 425 V CB 1.623 33.425 31.823 -0.035 0.000 1.001 425 V HN 0.654 nan 8.190 nan 0.000 0.424 426 N N 2.305 120.990 118.700 -0.026 0.000 2.530 426 N HA 0.420 5.162 4.740 0.003 0.000 0.283 426 N C 0.769 176.278 175.510 -0.003 0.000 1.238 426 N CA -0.865 52.172 53.050 -0.023 0.000 0.971 426 N CB 1.353 39.828 38.487 -0.020 0.000 1.195 426 N HN 0.530 nan 8.380 nan 0.000 0.583 427 E N -1.063 119.135 120.200 -0.003 0.000 2.047 427 E HA -0.229 4.123 4.350 0.003 0.000 0.191 427 E C 1.419 178.021 176.600 0.003 0.000 0.987 427 E CA 0.822 57.225 56.400 0.005 0.000 0.799 427 E CB 0.053 29.755 29.700 0.002 0.000 0.752 427 E HN 0.557 nan 8.360 nan 0.000 0.449 428 Q N 1.179 120.975 119.800 -0.006 0.000 2.061 428 Q HA -0.204 4.138 4.340 0.003 0.000 0.204 428 Q C 1.793 177.785 176.000 -0.014 0.000 0.984 428 Q CA 1.707 57.500 55.803 -0.017 0.000 0.846 428 Q CB -0.509 28.216 28.738 -0.022 0.000 0.902 428 Q HN 0.293 nan 8.270 nan 0.000 0.421 429 D N 0.225 120.627 120.400 0.003 0.000 2.103 429 D HA -0.200 4.442 4.640 0.003 0.000 0.190 429 D C 2.078 178.411 176.300 0.055 0.000 0.997 429 D CA 1.364 55.381 54.000 0.029 0.000 0.833 429 D CB -0.467 40.354 40.800 0.036 0.000 0.961 429 D HN 0.328 nan 8.370 nan 0.000 0.447 430 L N -0.117 121.140 121.223 0.057 0.000 2.201 430 L HA -0.071 4.271 4.340 0.003 0.000 0.212 430 L C 2.440 179.348 176.870 0.063 0.000 1.105 430 L CA 0.597 55.489 54.840 0.087 0.000 0.775 430 L CB -0.107 42.002 42.059 0.082 0.000 0.913 430 L HN 0.111 nan 8.230 nan 0.000 0.440 431 L N -0.198 121.038 121.223 0.023 0.000 2.093 431 L HA -0.215 4.127 4.340 0.003 0.000 0.208 431 L C 2.479 179.340 176.870 -0.014 0.000 1.085 431 L CA 1.218 56.059 54.840 0.001 0.000 0.755 431 L CB -0.425 41.623 42.059 -0.018 0.000 0.904 431 L HN 0.208 nan 8.230 nan 0.000 0.435 432 K N 0.007 120.375 120.400 -0.054 0.000 2.362 432 K HA -0.176 4.146 4.320 0.003 0.000 0.202 432 K C 1.856 178.435 176.600 -0.036 0.000 1.045 432 K CA 0.995 57.175 56.287 -0.178 0.000 0.936 432 K CB -0.136 32.144 32.500 -0.367 0.000 0.747 432 K HN 0.374 nan 8.250 nan 0.000 0.467 433 L N 0.140 121.438 121.223 0.126 0.000 2.130 433 L HA -0.054 4.288 4.340 0.003 0.000 0.200 433 L C 2.331 179.317 176.870 0.194 0.000 1.075 433 L CA 0.517 55.507 54.840 0.251 0.000 0.768 433 L CB -0.438 41.784 42.059 0.272 0.000 0.933 433 L HN -0.024 nan 8.230 nan 0.000 0.451 434 K N 1.343 121.798 120.400 0.092 0.000 2.184 434 K HA -0.314 4.008 4.320 0.003 0.000 0.210 434 K C 1.915 178.584 176.600 0.115 0.000 1.048 434 K CA 1.955 58.278 56.287 0.061 0.000 0.931 434 K CB -0.222 32.288 32.500 0.017 0.000 0.718 434 K HN -0.046 nan 8.250 nan 0.000 0.465 435 K N -0.150 120.319 120.400 0.115 0.000 2.015 435 K HA -0.216 4.106 4.320 0.003 0.000 0.220 435 K C 1.709 178.450 176.600 0.235 0.000 1.055 435 K CA 2.216 58.578 56.287 0.126 0.000 0.951 435 K CB -1.018 31.538 32.500 0.094 0.000 0.725 435 K HN 0.213 nan 8.250 nan 0.000 0.449 436 F N 1.264 121.319 119.950 0.176 0.000 2.067 436 F HA -0.425 4.104 4.527 0.002 0.000 0.295 436 F C 2.272 178.225 175.800 0.255 0.000 1.142 436 F CA 2.865 60.996 58.000 0.219 0.000 1.230 436 F CB -1.242 37.714 39.000 -0.074 0.000 0.941 436 F HN 0.213 nan 8.300 nan 0.000 0.518 437 T N -0.004 114.784 114.554 0.389 0.000 2.527 437 T HA -0.370 3.982 4.350 0.003 0.000 0.258 437 T C 1.648 176.446 174.700 0.163 0.000 1.175 437 T CA 2.295 64.546 62.100 0.253 0.000 1.168 437 T CB -0.744 68.221 68.868 0.161 0.000 0.860 437 T HN 0.440 nan 8.240 nan 0.000 0.429 438 E N 1.212 121.475 120.200 0.105 0.000 2.026 438 E HA -0.193 4.159 4.350 0.003 0.000 0.206 438 E C 1.711 178.286 176.600 -0.042 0.000 1.028 438 E CA 1.499 57.917 56.400 0.029 0.000 0.845 438 E CB -0.301 29.405 29.700 0.011 0.000 0.772 438 E HN 0.710 nan 8.360 nan 0.000 0.462 439 D N -0.943 119.388 120.400 -0.116 0.000 2.352 439 D HA 0.004 4.646 4.640 0.003 0.000 0.236 439 D C 0.419 176.201 176.300 -0.863 0.000 1.148 439 D CA 0.310 54.038 54.000 -0.453 0.000 0.844 439 D CB -0.047 40.402 40.800 -0.585 0.000 0.933 439 D HN 0.210 nan 8.370 nan 0.000 0.507 440 F N -0.605 119.255 119.950 -0.150 0.000 1.855 440 F HA 0.385 4.914 4.527 0.003 0.000 0.229 440 F C 1.953 177.746 175.800 -0.012 0.000 1.260 440 F CA 0.189 58.084 58.000 -0.174 0.000 1.277 440 F CB -0.357 38.321 39.000 -0.537 0.000 1.975 440 F HN 0.163 nan 8.300 nan 0.000 0.155 441 G N 0.841 109.838 108.800 0.328 0.000 2.557 441 G HA2 -0.258 3.704 3.960 0.003 0.000 0.292 441 G HA3 -0.258 3.704 3.960 0.003 0.000 0.292 441 G C 0.214 175.268 174.900 0.256 0.000 1.162 441 G CA 0.342 45.599 45.100 0.261 0.000 0.964 441 G HN 0.331 nan 8.290 nan 0.000 0.541 442 Q N 1.840 121.761 119.800 0.201 0.000 2.247 442 Q HA 0.326 4.668 4.340 0.003 0.000 0.234 442 Q C 0.118 176.238 176.000 0.200 0.000 0.899 442 Q CA 0.535 56.459 55.803 0.202 0.000 0.951 442 Q CB 0.234 29.080 28.738 0.180 0.000 1.057 442 Q HN 0.663 nan 8.270 nan 0.000 0.444 443 E N 0.215 120.546 120.200 0.218 0.000 2.708 443 E HA -0.105 4.247 4.350 0.003 0.000 0.150 443 E C 0.080 176.761 176.600 0.135 0.000 1.853 443 E CA 1.266 57.788 56.400 0.203 0.000 0.643 443 E CB -1.296 28.533 29.700 0.216 0.000 1.078 443 E HN 0.673 nan 8.360 nan 0.000 0.345 444 G N 0.000 108.854 108.800 0.089 0.000 5.446 444 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 444 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 444 G CA 0.000 45.131 45.100 0.052 0.000 0.502 444 G HN 0.000 nan 8.290 nan 0.000 0.925