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 2cks_1_B DATA FIRST_RESID 125 DATA SEQUENCE TGTPVERYGK VQVCGTQLCD EHGNPVQLRG MSTHGIQWFD HCLTDSSLDA DATA SEQUENCE LAYDWKADII RLSMYIQEDG YETNPRGFTD RMHQLIDMAT ARGLYVIVDW DATA SEQUENCE HILTPGDPHY NLDRAKTFFA EIAQRHASKT NVLYEIANEP NGVSWASIKS DATA SEQUENCE YAEEVIPVIR QRDPDSVIIV GTRGWSSLGV SEGSGPAEIA ANPVNASNIM DATA SEQUENCE YAFHFYAASH RDNYLNALRE ASELFPVFVT EFGTETYTGD GANDFQMADR DATA SEQUENCE YIDLMAERKI GWTKWNYSDD FRSGAVFQPG TCASGGPWSG SSLKASGQWV DATA SEQUENCE RSKLQS 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 125 T HA 0.000 nan 4.350 nan 0.000 0.228 125 T C 0.000 174.668 174.700 -0.054 0.000 1.109 125 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 125 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 126 G N 1.271 110.046 108.800 -0.041 0.000 2.660 126 G HA2 0.189 4.151 3.960 0.002 0.000 0.215 126 G HA3 0.189 4.151 3.960 0.002 0.000 0.215 126 G C -0.007 174.868 174.900 -0.042 0.000 1.345 126 G CA 0.187 45.263 45.100 -0.039 0.000 0.877 126 G HN 1.827 nan 8.290 nan 0.000 0.549 127 T N -0.986 113.547 114.554 -0.034 0.000 2.766 127 T HA 0.556 4.908 4.350 0.002 0.000 0.295 127 T C -0.890 173.767 174.700 -0.072 0.000 1.024 127 T CA -0.217 61.869 62.100 -0.022 0.000 1.018 127 T CB 1.427 70.287 68.868 -0.012 0.000 1.002 127 T HN 0.365 nan 8.240 nan 0.000 0.532 128 P HA -0.090 nan 4.420 nan 0.000 0.216 128 P C 1.778 179.106 177.300 0.047 0.000 1.153 128 P CA 0.564 63.671 63.100 0.011 0.000 0.858 128 P CB -0.229 31.607 31.700 0.227 0.000 0.789 129 V N -0.039 119.800 119.914 -0.125 0.000 2.407 129 V HA -0.239 3.882 4.120 0.002 0.000 0.248 129 V C 2.244 178.299 176.094 -0.065 0.000 1.055 129 V CA 1.872 63.999 62.300 -0.288 0.000 1.049 129 V CB -1.223 30.320 31.823 -0.467 0.000 0.662 129 V HN 0.179 nan 8.190 nan 0.000 0.455 130 E N -0.452 119.704 120.200 -0.074 0.000 2.150 130 E HA -0.166 4.186 4.350 0.002 0.000 0.193 130 E C 2.481 179.051 176.600 -0.050 0.000 0.985 130 E CA 0.851 57.224 56.400 -0.044 0.000 0.814 130 E CB -0.110 29.562 29.700 -0.046 0.000 0.752 130 E HN 0.482 nan 8.360 nan 0.000 0.466 131 R N -0.583 119.817 120.500 -0.165 0.000 2.073 131 R HA -0.078 4.263 4.340 0.002 0.000 0.229 131 R C 1.425 177.614 176.300 -0.184 0.000 1.120 131 R CA 1.170 57.090 56.100 -0.300 0.000 0.967 131 R CB 0.096 29.999 30.300 -0.661 0.000 0.862 131 R HN 0.230 nan 8.270 nan 0.000 0.436 132 Y N -1.081 119.330 120.300 0.186 0.000 2.507 132 Y HA 0.315 4.867 4.550 0.002 0.000 0.263 132 Y C 1.554 177.579 175.900 0.209 0.000 1.093 132 Y CA 0.190 58.407 58.100 0.196 0.000 1.285 132 Y CB -0.190 38.380 38.460 0.184 0.000 1.115 132 Y HN 0.228 nan 8.280 nan 0.000 0.533 133 G N 1.027 110.030 108.800 0.338 0.000 2.550 133 G HA2 -0.388 3.574 3.960 0.002 0.000 0.277 133 G HA3 -0.388 3.574 3.960 0.002 0.000 0.277 133 G C 0.150 175.212 174.900 0.271 0.000 1.190 133 G CA 0.074 45.312 45.100 0.230 0.000 0.971 133 G HN 0.262 nan 8.290 nan 0.000 0.559 134 K N 1.240 121.733 120.400 0.156 0.000 2.110 134 K HA 0.423 4.745 4.320 0.002 0.000 0.260 134 K C 1.045 177.711 176.600 0.109 0.000 1.126 134 K CA 0.059 56.425 56.287 0.133 0.000 1.005 134 K CB -0.391 32.149 32.500 0.066 0.000 1.336 134 K HN 0.977 nan 8.250 nan 0.000 0.369 135 V N 1.341 121.336 119.914 0.135 0.000 2.740 135 V HA 0.190 4.311 4.120 0.002 0.000 0.303 135 V C -0.367 175.742 176.094 0.026 0.000 1.054 135 V CA -0.141 62.179 62.300 0.033 0.000 1.106 135 V CB 1.083 32.845 31.823 -0.101 0.000 0.957 135 V HN 0.628 nan 8.190 nan 0.000 0.486 136 Q N 2.301 122.107 119.800 0.010 0.000 2.418 136 Q HA 0.487 4.829 4.340 0.002 0.000 0.282 136 Q C -1.079 174.931 176.000 0.016 0.000 1.044 136 Q CA -0.825 54.988 55.803 0.017 0.000 0.813 136 Q CB 2.397 31.145 28.738 0.015 0.000 1.428 136 Q HN 0.732 nan 8.270 nan 0.000 0.402 137 V N 0.897 120.827 119.914 0.027 0.000 2.655 137 V HA 0.066 4.187 4.120 0.002 0.000 0.300 137 V C 0.134 176.247 176.094 0.033 0.000 1.044 137 V CA 0.047 62.370 62.300 0.039 0.000 1.095 137 V CB 0.847 32.701 31.823 0.053 0.000 0.952 137 V HN 0.812 nan 8.190 nan 0.000 0.485 138 C N 5.619 124.939 119.300 0.033 0.000 2.442 138 C HA 0.721 5.182 4.460 0.002 0.000 0.335 138 C C 0.927 175.937 174.990 0.034 0.000 1.134 138 C CA 0.355 59.391 59.018 0.030 0.000 1.344 138 C CB -0.357 27.396 27.740 0.022 0.000 1.956 138 C HN 1.423 nan 8.230 nan 0.000 0.438 139 G N 5.126 113.950 108.800 0.040 0.000 2.565 139 G HA2 -0.289 3.672 3.960 0.002 0.000 0.295 139 G HA3 -0.289 3.672 3.960 0.002 0.000 0.295 139 G C 0.776 175.713 174.900 0.062 0.000 1.165 139 G CA 1.169 46.295 45.100 0.043 0.000 0.977 139 G HN 1.765 nan 8.290 nan 0.000 0.546 140 T N -1.363 113.221 114.554 0.051 0.000 3.176 140 T HA 0.605 4.956 4.350 0.002 0.000 0.263 140 T C 0.542 175.281 174.700 0.064 0.000 1.021 140 T CA 1.044 63.184 62.100 0.067 0.000 0.905 140 T CB 0.378 69.256 68.868 0.018 0.000 1.057 140 T HN 0.739 nan 8.240 nan 0.000 0.558 141 Q N 0.122 119.955 119.800 0.055 0.000 2.528 141 Q HA 0.658 5.000 4.340 0.002 0.000 0.289 141 Q C -1.744 174.284 176.000 0.047 0.000 1.091 141 Q CA -1.255 54.573 55.803 0.043 0.000 0.797 141 Q CB 2.342 31.087 28.738 0.012 0.000 1.466 141 Q HN 0.232 nan 8.270 nan 0.000 0.436 142 L N 0.655 121.900 121.223 0.036 0.000 2.312 142 L HA 0.488 4.829 4.340 0.002 0.000 0.281 142 L C -1.412 175.438 176.870 -0.033 0.000 1.070 142 L CA 0.042 54.892 54.840 0.017 0.000 0.805 142 L CB 0.995 43.077 42.059 0.038 0.000 1.174 142 L HN 0.721 nan 8.230 nan 0.000 0.434 143 C N 2.720 122.001 119.300 -0.033 0.000 2.802 143 C HA 0.612 5.073 4.460 0.002 0.000 0.307 143 C C -0.321 174.648 174.990 -0.034 0.000 1.222 143 C CA -1.033 57.962 59.018 -0.037 0.000 1.580 143 C CB 1.539 29.277 27.740 -0.003 0.000 2.119 143 C HN 0.913 nan 8.230 nan 0.000 0.479 144 D N 0.274 120.668 120.400 -0.011 0.000 2.380 144 D HA 0.066 4.708 4.640 0.002 0.000 0.254 144 D C 0.862 177.201 176.300 0.065 0.000 1.288 144 D CA -0.389 53.658 54.000 0.077 0.000 1.008 144 D CB 0.265 41.194 40.800 0.214 0.000 1.099 144 D HN 0.813 nan 8.370 nan 0.000 0.537 145 E N -1.681 118.553 120.200 0.057 0.000 2.511 145 E HA -0.140 4.212 4.350 0.002 0.000 0.196 145 E C 0.260 176.644 176.600 -0.361 0.000 1.066 145 E CA 0.492 56.817 56.400 -0.124 0.000 0.871 145 E CB -0.349 29.261 29.700 -0.151 0.000 0.863 145 E HN 0.448 nan 8.360 nan 0.000 0.520 146 H N -0.235 118.875 119.070 0.067 0.000 2.512 146 H HA 0.236 4.793 4.556 0.002 0.000 0.276 146 H C 0.888 176.241 175.328 0.042 0.000 1.126 146 H CA 0.234 56.313 56.048 0.052 0.000 1.060 146 H CB 1.372 31.168 29.762 0.057 0.000 1.646 146 H HN 0.402 nan 8.280 nan 0.000 0.571 147 G N 1.665 110.518 108.800 0.089 0.000 2.148 147 G HA2 -0.280 3.681 3.960 0.002 0.000 0.254 147 G HA3 -0.280 3.681 3.960 0.002 0.000 0.254 147 G C -0.198 174.736 174.900 0.056 0.000 0.981 147 G CA -0.043 45.093 45.100 0.060 0.000 0.670 147 G HN 0.408 nan 8.290 nan 0.000 0.528 148 N N 1.929 120.672 118.700 0.072 0.000 2.419 148 N HA 0.512 5.253 4.740 0.002 0.000 0.264 148 N C -2.680 172.831 175.510 0.003 0.000 1.031 148 N CA -1.497 51.581 53.050 0.047 0.000 0.951 148 N CB 1.319 39.850 38.487 0.074 0.000 1.101 148 N HN 0.059 nan 8.380 nan 0.000 0.488 149 P HA -0.067 nan 4.420 nan 0.000 0.264 149 P C -0.826 176.412 177.300 -0.103 0.000 1.183 149 P CA 0.075 63.147 63.100 -0.047 0.000 0.763 149 P CB 0.699 32.381 31.700 -0.030 0.000 0.807 150 V N 3.684 123.493 119.914 -0.174 0.000 2.789 150 V HA 0.344 4.465 4.120 0.002 0.000 0.311 150 V C -0.916 175.019 176.094 -0.265 0.000 1.073 150 V CA -0.660 61.444 62.300 -0.326 0.000 0.921 150 V CB 1.995 33.426 31.823 -0.653 0.000 1.009 150 V HN 0.406 nan 8.190 nan 0.000 0.426 151 Q N 5.499 125.144 119.800 -0.259 0.000 2.372 151 Q HA 0.521 4.862 4.340 0.002 0.000 0.259 151 Q C -1.585 174.263 176.000 -0.254 0.000 0.993 151 Q CA -0.553 55.120 55.803 -0.217 0.000 0.854 151 Q CB 1.315 29.959 28.738 -0.156 0.000 1.231 151 Q HN 0.766 nan 8.270 nan 0.000 0.462 152 L N 4.801 125.892 121.223 -0.219 0.000 2.265 152 L HA 0.528 4.870 4.340 0.002 0.000 0.288 152 L C -0.116 176.597 176.870 -0.262 0.000 1.058 152 L CA -0.347 54.407 54.840 -0.142 0.000 0.809 152 L CB 0.901 42.956 42.059 -0.007 0.000 1.179 152 L HN 0.494 nan 8.230 nan 0.000 0.429 153 R N 2.317 122.580 120.500 -0.395 0.000 2.670 153 R HA 0.852 5.193 4.340 0.002 0.000 0.289 153 R C -0.016 176.034 176.300 -0.417 0.000 0.965 153 R CA -0.614 54.969 56.100 -0.861 0.000 0.899 153 R CB 2.313 31.768 30.300 -1.407 0.000 1.173 153 R HN 0.799 nan 8.270 nan 0.000 0.456 154 G N 1.509 110.163 108.800 -0.244 0.000 2.474 154 G HA2 0.354 4.316 3.960 0.002 0.000 0.234 154 G HA3 0.354 4.316 3.960 0.002 0.000 0.234 154 G C -1.659 173.384 174.900 0.238 0.000 1.204 154 G CA -0.563 44.563 45.100 0.043 0.000 0.939 154 G HN 0.221 nan 8.290 nan 0.000 0.491 155 M N 0.712 120.381 119.600 0.114 0.000 2.530 155 M HA 0.640 5.122 4.480 0.002 0.000 0.307 155 M C -0.281 176.055 176.300 0.059 0.000 1.161 155 M CA -0.800 54.553 55.300 0.087 0.000 0.903 155 M CB 1.561 34.097 32.600 -0.106 0.000 1.711 155 M HN 0.521 nan 8.290 nan 0.000 0.451 156 S N 1.192 116.949 115.700 0.096 0.000 2.508 156 S HA 0.549 5.021 4.470 0.002 0.000 0.284 156 S C 0.221 174.816 174.600 -0.007 0.000 1.192 156 S CA -0.401 57.864 58.200 0.109 0.000 1.070 156 S CB 0.711 64.084 63.200 0.287 0.000 1.004 156 S HN 0.770 nan 8.310 nan 0.000 0.493 157 T N 2.165 116.723 114.554 0.008 0.000 2.802 157 T HA 0.233 4.585 4.350 0.002 0.000 0.305 157 T C 0.324 174.914 174.700 -0.183 0.000 1.053 157 T CA -0.080 62.006 62.100 -0.022 0.000 1.058 157 T CB 0.207 69.110 68.868 0.058 0.000 0.988 157 T HN 0.798 nan 8.240 nan 0.000 0.539 158 H N -0.400 118.459 119.070 -0.352 0.000 2.408 158 H HA 0.490 5.047 4.556 0.002 0.000 0.345 158 H C 1.329 176.737 175.328 0.133 0.000 1.547 158 H CA -0.484 55.326 56.048 -0.396 0.000 1.447 158 H CB 0.165 29.647 29.762 -0.468 0.000 1.686 158 H HN 0.981 nan 8.280 nan 0.000 0.625 159 G N 0.648 109.907 108.800 0.765 0.000 2.313 159 G HA2 0.080 4.042 3.960 0.002 0.000 0.250 159 G HA3 0.080 4.042 3.960 0.002 0.000 0.250 159 G C 1.124 176.165 174.900 0.235 0.000 1.281 159 G CA 0.179 45.540 45.100 0.435 0.000 0.917 159 G HN 0.736 nan 8.290 nan 0.000 0.501 160 I N 0.624 121.307 120.570 0.188 0.000 3.001 160 I HA -0.088 4.083 4.170 0.002 0.000 0.268 160 I C 2.166 178.374 176.117 0.151 0.000 1.267 160 I CA 0.819 62.229 61.300 0.182 0.000 1.472 160 I CB 0.028 38.143 38.000 0.192 0.000 1.089 160 I HN 0.554 nan 8.210 nan 0.000 0.468 161 Q N 0.694 120.530 119.800 0.060 0.000 2.369 161 Q HA -0.143 4.199 4.340 0.002 0.000 0.206 161 Q C 1.204 177.107 176.000 -0.161 0.000 0.963 161 Q CA 1.201 56.991 55.803 -0.022 0.000 0.894 161 Q CB -0.298 28.303 28.738 -0.227 0.000 0.965 161 Q HN 0.751 nan 8.270 nan 0.000 0.475 162 W N -0.912 120.314 121.300 -0.123 0.000 2.866 162 W HA 0.306 4.967 4.660 0.002 0.000 0.258 162 W C 0.373 176.478 176.519 -0.690 0.000 1.183 162 W CA -0.394 56.669 57.345 -0.471 0.000 1.451 162 W CB 0.178 29.213 29.460 -0.707 0.000 0.959 162 W HN 0.009 nan 8.180 nan 0.000 0.622 163 F N 0.503 120.577 119.950 0.206 0.000 2.835 163 F HA 0.171 4.699 4.527 0.003 0.000 0.342 163 F C 1.291 177.085 175.800 -0.011 0.000 1.202 163 F CA -0.665 57.361 58.000 0.043 0.000 1.240 163 F CB -0.214 38.756 39.000 -0.049 0.000 1.005 163 F HN -0.299 nan 8.300 nan 0.000 0.507 164 D N 0.511 121.023 120.400 0.186 0.000 2.149 164 D HA -0.221 4.420 4.640 0.002 0.000 0.198 164 D C 2.439 178.805 176.300 0.111 0.000 0.990 164 D CA 1.656 55.731 54.000 0.124 0.000 0.839 164 D CB -0.033 40.818 40.800 0.084 0.000 0.948 164 D HN 0.450 nan 8.370 nan 0.000 0.460 165 H N -1.102 118.007 119.070 0.064 0.000 2.545 165 H HA 0.001 4.559 4.556 0.002 0.000 0.282 165 H C 1.560 176.947 175.328 0.098 0.000 1.020 165 H CA 0.806 56.893 56.048 0.066 0.000 1.243 165 H CB -1.091 28.702 29.762 0.052 0.000 1.377 165 H HN 0.246 nan 8.280 nan 0.000 0.581 166 C N 1.207 120.358 119.300 -0.249 0.000 2.562 166 C HA 0.259 4.720 4.460 0.002 0.000 0.266 166 C C 1.255 176.163 174.990 -0.137 0.000 1.382 166 C CA -0.329 58.591 59.018 -0.163 0.000 1.742 166 C CB -0.896 26.766 27.740 -0.129 0.000 1.812 166 C HN 0.339 nan 8.230 nan 0.000 0.559 167 L N 2.212 123.396 121.223 -0.066 0.000 2.335 167 L HA 0.372 4.714 4.340 0.002 0.000 0.268 167 L C 0.277 177.107 176.870 -0.067 0.000 1.037 167 L CA 0.306 55.107 54.840 -0.066 0.000 0.895 167 L CB 0.300 42.352 42.059 -0.012 0.000 1.266 167 L HN 0.273 nan 8.230 nan 0.000 0.439 168 T N -3.992 110.487 114.554 -0.124 0.000 2.864 168 T HA 0.234 4.585 4.350 0.002 0.000 0.289 168 T C 0.601 175.242 174.700 -0.099 0.000 1.082 168 T CA -0.683 61.376 62.100 -0.068 0.000 1.009 168 T CB 2.341 71.206 68.868 -0.005 0.000 1.234 168 T HN 0.291 nan 8.240 nan 0.000 0.526 169 D N 0.570 120.946 120.400 -0.039 0.000 2.126 169 D HA -0.183 4.458 4.640 0.002 0.000 0.190 169 D C 2.076 178.348 176.300 -0.047 0.000 1.001 169 D CA 2.241 56.223 54.000 -0.030 0.000 0.841 169 D CB -0.382 40.429 40.800 0.019 0.000 0.949 169 D HN 0.511 nan 8.370 nan 0.000 0.446 170 S N -0.827 114.876 115.700 0.005 0.000 2.356 170 S HA -0.156 4.315 4.470 0.002 0.000 0.223 170 S C 2.150 176.597 174.600 -0.256 0.000 1.032 170 S CA 2.227 60.475 58.200 0.079 0.000 1.005 170 S CB -0.482 62.928 63.200 0.351 0.000 0.867 170 S HN 0.460 nan 8.310 nan 0.000 0.449 171 S N 1.098 116.391 115.700 -0.678 0.000 2.387 171 S HA 0.080 4.552 4.470 0.002 0.000 0.226 171 S C 1.917 176.135 174.600 -0.637 0.000 1.026 171 S CA 0.954 58.315 58.200 -1.399 0.000 0.972 171 S CB -0.684 61.545 63.200 -1.619 0.000 0.814 171 S HN 0.543 nan 8.310 nan 0.000 0.477 172 L N 1.063 122.035 121.223 -0.418 0.000 2.131 172 L HA 0.011 4.353 4.340 0.002 0.000 0.206 172 L C 2.298 178.917 176.870 -0.418 0.000 1.087 172 L CA 1.129 55.744 54.840 -0.375 0.000 0.767 172 L CB -0.643 41.254 42.059 -0.271 0.000 0.917 172 L HN 0.210 nan 8.230 nan 0.000 0.441 173 D N 0.650 120.840 120.400 -0.350 0.000 2.123 173 D HA -0.176 4.465 4.640 0.002 0.000 0.196 173 D C 2.247 178.360 176.300 -0.311 0.000 0.992 173 D CA 1.558 55.309 54.000 -0.416 0.000 0.833 173 D CB -0.048 40.738 40.800 -0.025 0.000 0.954 173 D HN 0.282 nan 8.370 nan 0.000 0.455 174 A N 0.536 123.259 122.820 -0.163 0.000 1.902 174 A HA -0.145 4.177 4.320 0.002 0.000 0.217 174 A C 2.140 179.670 177.584 -0.091 0.000 1.181 174 A CA 1.106 53.156 52.037 0.020 0.000 0.623 174 A CB -0.776 18.288 19.000 0.107 0.000 0.818 174 A HN 0.260 nan 8.150 nan 0.000 0.443 175 L N -0.414 120.571 121.223 -0.398 0.000 2.046 175 L HA -0.072 4.270 4.340 0.002 0.000 0.208 175 L C 2.595 179.324 176.870 -0.235 0.000 1.077 175 L CA 2.257 56.773 54.840 -0.540 0.000 0.747 175 L CB -0.693 40.841 42.059 -0.874 0.000 0.896 175 L HN 0.345 nan 8.230 nan 0.000 0.432 176 A N -1.641 120.983 122.820 -0.328 0.000 1.855 176 A HA -0.121 4.201 4.320 0.002 0.000 0.213 176 A C 2.087 179.644 177.584 -0.046 0.000 1.195 176 A CA 1.623 53.493 52.037 -0.278 0.000 0.610 176 A CB -0.862 17.796 19.000 -0.571 0.000 0.837 176 A HN 0.564 nan 8.150 nan 0.000 0.444 177 Y N -1.468 118.866 120.300 0.056 0.000 2.436 177 Y HA 0.013 4.564 4.550 0.002 0.000 0.288 177 Y C 2.265 178.242 175.900 0.128 0.000 1.112 177 Y CA 0.554 58.700 58.100 0.077 0.000 1.220 177 Y CB 0.095 38.592 38.460 0.062 0.000 1.073 177 Y HN 0.440 nan 8.280 nan 0.000 0.552 178 D N -0.898 119.702 120.400 0.334 0.000 2.269 178 D HA -0.093 4.549 4.640 0.002 0.000 0.220 178 D C 1.456 177.981 176.300 0.376 0.000 0.962 178 D CA 0.881 55.089 54.000 0.347 0.000 0.884 178 D CB -0.205 40.846 40.800 0.419 0.000 1.023 178 D HN 0.106 nan 8.370 nan 0.000 0.484 179 W N 1.423 122.783 121.300 0.101 0.000 2.584 179 W HA 0.220 4.882 4.660 0.004 0.000 0.264 179 W C 0.454 177.002 176.519 0.049 0.000 1.264 179 W CA 0.371 57.765 57.345 0.082 0.000 1.306 179 W CB 0.054 29.563 29.460 0.080 0.000 1.110 179 W HN -0.088 nan 8.180 nan 0.000 0.606 180 K N -1.204 119.349 120.400 0.256 0.000 3.117 180 K HA -0.187 4.134 4.320 0.002 0.000 0.269 180 K C 0.169 176.842 176.600 0.122 0.000 1.098 180 K CA 0.951 57.332 56.287 0.156 0.000 0.785 180 K CB -2.376 30.195 32.500 0.119 0.000 1.242 180 K HN 0.176 nan 8.250 nan 0.000 0.491 181 A N 0.935 123.827 122.820 0.119 0.000 2.498 181 A HA 0.130 4.451 4.320 0.002 0.000 0.239 181 A C 1.223 178.835 177.584 0.048 0.000 1.068 181 A CA 0.259 52.331 52.037 0.058 0.000 0.766 181 A CB 0.273 19.272 19.000 -0.002 0.000 1.003 181 A HN 0.226 nan 8.150 nan 0.000 0.497 182 D N 0.282 120.716 120.400 0.058 0.000 2.305 182 D HA 0.146 4.788 4.640 0.002 0.000 0.206 182 D C 0.224 176.646 176.300 0.203 0.000 0.974 182 D CA 1.114 55.209 54.000 0.158 0.000 0.871 182 D CB 0.336 41.242 40.800 0.177 0.000 0.947 182 D HN 0.529 nan 8.370 nan 0.000 0.516 183 I N 0.165 120.802 120.570 0.112 0.000 2.775 183 I HA 0.340 4.511 4.170 0.002 0.000 0.295 183 I C -1.994 174.146 176.117 0.040 0.000 1.287 183 I CA -0.871 60.506 61.300 0.128 0.000 1.029 183 I CB 2.969 41.078 38.000 0.182 0.000 1.282 183 I HN -0.296 nan 8.210 nan 0.000 0.426 184 I N 6.561 127.136 120.570 0.008 0.000 2.545 184 I HA 0.507 4.678 4.170 0.002 0.000 0.292 184 I C -0.988 175.134 176.117 0.009 0.000 1.040 184 I CA -0.713 60.565 61.300 -0.037 0.000 1.068 184 I CB 1.395 39.321 38.000 -0.124 0.000 1.251 184 I HN 0.659 nan 8.210 nan 0.000 0.424 185 R N 7.902 128.429 120.500 0.045 0.000 2.255 185 R HA 0.517 4.858 4.340 0.002 0.000 0.326 185 R C -1.678 174.672 176.300 0.084 0.000 0.986 185 R CA -0.602 55.547 56.100 0.082 0.000 0.847 185 R CB 0.933 31.323 30.300 0.150 0.000 1.111 185 R HN 0.671 nan 8.270 nan 0.000 0.452 186 L N 3.970 125.245 121.223 0.086 0.000 2.270 186 L HA 0.282 4.624 4.340 0.002 0.000 0.286 186 L C -0.293 176.659 176.870 0.138 0.000 1.059 186 L CA -0.391 54.507 54.840 0.096 0.000 0.839 186 L CB 1.665 43.772 42.059 0.081 0.000 1.221 186 L HN 0.616 nan 8.230 nan 0.000 0.431 187 S N 5.012 120.795 115.700 0.138 0.000 2.411 187 S HA 0.407 4.878 4.470 0.002 0.000 0.294 187 S C -0.140 174.519 174.600 0.098 0.000 1.115 187 S CA -0.357 57.909 58.200 0.110 0.000 1.071 187 S CB 0.769 64.017 63.200 0.081 0.000 0.967 187 S HN 0.559 nan 8.310 nan 0.000 0.488 188 M N 5.109 124.741 119.600 0.053 0.000 2.036 188 M HA 0.388 4.869 4.480 0.002 0.000 0.337 188 M C -1.521 174.692 176.300 -0.144 0.000 1.012 188 M CA -0.666 54.620 55.300 -0.023 0.000 0.962 188 M CB 0.325 32.863 32.600 -0.103 0.000 1.423 188 M HN 0.513 nan 8.290 nan 0.000 0.405 189 Y N 3.609 123.759 120.300 -0.250 0.000 2.550 189 Y HA -0.035 4.516 4.550 0.002 0.000 0.343 189 Y C 1.113 176.708 175.900 -0.508 0.000 1.245 189 Y CA 0.194 58.121 58.100 -0.288 0.000 1.462 189 Y CB 0.420 38.691 38.460 -0.314 0.000 1.340 189 Y HN 0.587 nan 8.280 nan 0.000 0.604 190 I N -0.220 120.131 120.570 -0.364 0.000 2.899 190 I HA 0.011 4.182 4.170 0.002 0.000 0.257 190 I C 0.908 176.905 176.117 -0.199 0.000 1.115 190 I CA 0.476 61.512 61.300 -0.440 0.000 1.451 190 I CB -1.035 36.584 38.000 -0.636 0.000 1.251 190 I HN 0.549 nan 8.210 nan 0.000 0.456 191 Q N 0.948 120.692 119.800 -0.094 0.000 2.226 191 Q HA 0.191 4.532 4.340 0.002 0.000 0.171 191 Q C -0.061 175.929 176.000 -0.017 0.000 1.077 191 Q CA -0.188 55.605 55.803 -0.016 0.000 1.135 191 Q CB 0.083 28.834 28.738 0.021 0.000 1.413 191 Q HN 0.150 nan 8.270 nan 0.000 0.589 192 E N 0.830 121.053 120.200 0.038 0.000 2.360 192 E HA -0.306 4.045 4.350 0.002 0.000 0.238 192 E C -0.977 175.550 176.600 -0.122 0.000 1.186 192 E CA 0.478 56.911 56.400 0.056 0.000 0.719 192 E CB -1.394 28.393 29.700 0.146 0.000 1.236 192 E HN 0.600 nan 8.360 nan 0.000 0.386 193 D N -3.151 117.204 120.400 -0.076 0.000 3.041 193 D HA -0.164 4.477 4.640 0.002 0.000 0.220 193 D C 0.713 176.881 176.300 -0.221 0.000 1.157 193 D CA 1.491 55.438 54.000 -0.089 0.000 0.876 193 D CB -1.334 39.473 40.800 0.011 0.000 1.107 193 D HN 0.567 nan 8.370 nan 0.000 0.422 194 G N -0.550 108.019 108.800 -0.384 0.000 2.829 194 G HA2 0.221 4.183 3.960 0.002 0.000 0.173 194 G HA3 0.221 4.183 3.960 0.002 0.000 0.173 194 G C 0.770 175.011 174.900 -1.098 0.000 1.476 194 G CA 0.181 44.816 45.100 -0.776 0.000 1.072 194 G HN 0.212 nan 8.290 nan 0.000 0.577 195 Y N 1.373 120.911 120.300 -1.270 0.000 2.132 195 Y HA -0.323 4.228 4.550 0.002 0.000 0.280 195 Y C 2.950 178.626 175.900 -0.373 0.000 1.193 195 Y CA 3.033 60.581 58.100 -0.919 0.000 1.157 195 Y CB -0.067 37.991 38.460 -0.670 0.000 0.966 195 Y HN 0.660 nan 8.280 nan 0.000 0.511 196 E N -0.900 119.222 120.200 -0.131 0.000 2.204 196 E HA -0.219 4.133 4.350 0.002 0.000 0.195 196 E C 1.815 178.366 176.600 -0.080 0.000 0.990 196 E CA 1.752 58.129 56.400 -0.039 0.000 0.821 196 E CB -0.757 28.970 29.700 0.044 0.000 0.750 196 E HN 0.604 nan 8.360 nan 0.000 0.477 197 T N -1.781 112.724 114.554 -0.082 0.000 3.055 197 T HA -0.074 4.278 4.350 0.002 0.000 0.265 197 T C 0.845 175.569 174.700 0.040 0.000 1.111 197 T CA 0.857 62.961 62.100 0.007 0.000 1.118 197 T CB -0.002 68.899 68.868 0.055 0.000 0.909 197 T HN 0.150 nan 8.240 nan 0.000 0.501 198 N N 0.706 119.432 118.700 0.044 0.000 3.029 198 N HA 0.277 5.018 4.740 0.002 0.000 0.198 198 N C -2.840 172.650 175.510 -0.032 0.000 1.444 198 N CA -1.409 51.672 53.050 0.051 0.000 0.784 198 N CB 1.061 39.611 38.487 0.106 0.000 1.539 198 N HN -0.100 nan 8.380 nan 0.000 0.582 199 P HA -0.168 nan 4.420 nan 0.000 0.215 199 P C 1.386 178.588 177.300 -0.164 0.000 1.157 199 P CA 1.236 63.931 63.100 -0.674 0.000 0.874 199 P CB 0.417 31.803 31.700 -0.522 0.000 0.790 200 R N -0.101 120.375 120.500 -0.039 0.000 2.073 200 R HA -0.069 4.272 4.340 0.002 0.000 0.234 200 R C 2.360 178.690 176.300 0.050 0.000 1.134 200 R CA 2.239 58.365 56.100 0.042 0.000 0.952 200 R CB -1.577 28.742 30.300 0.031 0.000 0.850 200 R HN 0.163 nan 8.270 nan 0.000 0.433 201 G N -0.842 107.959 108.800 0.002 0.000 2.421 201 G HA2 -0.228 3.734 3.960 0.002 0.000 0.216 201 G HA3 -0.228 3.734 3.960 0.002 0.000 0.216 201 G C 1.239 176.080 174.900 -0.099 0.000 1.171 201 G CA 0.738 45.795 45.100 -0.071 0.000 0.775 201 G HN 0.327 nan 8.290 nan 0.000 0.543 202 F N 1.408 121.343 119.950 -0.024 0.000 2.134 202 F HA -0.030 4.498 4.527 0.002 0.000 0.299 202 F C 3.131 179.007 175.800 0.126 0.000 1.097 202 F CA 1.695 59.714 58.000 0.031 0.000 1.264 202 F CB -0.610 38.398 39.000 0.014 0.000 1.001 202 F HN 0.037 nan 8.300 nan 0.000 0.479 203 T N -0.744 114.018 114.554 0.347 0.000 2.746 203 T HA -0.178 4.174 4.350 0.002 0.000 0.267 203 T C 1.447 176.181 174.700 0.056 0.000 1.039 203 T CA 1.658 63.944 62.100 0.311 0.000 1.142 203 T CB -0.352 68.713 68.868 0.328 0.000 0.866 203 T HN 0.133 nan 8.240 nan 0.000 0.444 204 D N 0.567 121.038 120.400 0.119 0.000 2.144 204 D HA -0.059 4.583 4.640 0.002 0.000 0.199 204 D C 2.334 178.708 176.300 0.123 0.000 0.984 204 D CA 0.837 54.932 54.000 0.160 0.000 0.834 204 D CB -0.234 40.640 40.800 0.123 0.000 0.955 204 D HN 0.121 nan 8.370 nan 0.000 0.465 205 R N 0.295 120.836 120.500 0.067 0.000 2.092 205 R HA -0.011 4.330 4.340 0.002 0.000 0.231 205 R C 1.996 178.351 176.300 0.093 0.000 1.119 205 R CA 0.963 57.094 56.100 0.051 0.000 0.970 205 R CB -0.415 29.872 30.300 -0.021 0.000 0.864 205 R HN 0.054 nan 8.270 nan 0.000 0.440 206 M N -0.018 119.654 119.600 0.120 0.000 2.117 206 M HA -0.130 4.351 4.480 0.002 0.000 0.262 206 M C 1.976 178.330 176.300 0.090 0.000 1.065 206 M CA 1.596 56.970 55.300 0.123 0.000 1.114 206 M CB -1.180 31.562 32.600 0.238 0.000 1.361 206 M HN 0.235 nan 8.290 nan 0.000 0.408 207 H N -0.181 118.991 119.070 0.171 0.000 2.319 207 H HA -0.170 4.387 4.556 0.002 0.000 0.299 207 H C 2.082 177.491 175.328 0.135 0.000 1.092 207 H CA 1.787 57.960 56.048 0.208 0.000 1.302 207 H CB -0.520 29.370 29.762 0.214 0.000 1.373 207 H HN 0.516 nan 8.280 nan 0.000 0.497 208 Q N 0.452 120.384 119.800 0.220 0.000 2.084 208 Q HA -0.105 4.237 4.340 0.002 0.000 0.202 208 Q C 2.417 178.463 176.000 0.076 0.000 0.978 208 Q CA 1.034 56.913 55.803 0.126 0.000 0.844 208 Q CB -0.009 28.781 28.738 0.087 0.000 0.898 208 Q HN 0.380 nan 8.270 nan 0.000 0.426 209 L N 0.119 121.378 121.223 0.061 0.000 2.093 209 L HA -0.166 4.175 4.340 0.002 0.000 0.208 209 L C 2.324 179.188 176.870 -0.009 0.000 1.085 209 L CA 0.697 55.548 54.840 0.020 0.000 0.755 209 L CB -0.263 41.811 42.059 0.026 0.000 0.904 209 L HN 0.308 nan 8.230 nan 0.000 0.435 210 I N -0.181 120.378 120.570 -0.019 0.000 2.226 210 I HA -0.302 3.870 4.170 0.002 0.000 0.245 210 I C 2.070 178.160 176.117 -0.045 0.000 1.100 210 I CA 1.242 62.480 61.300 -0.103 0.000 1.374 210 I CB -0.341 37.461 38.000 -0.331 0.000 1.057 210 I HN 0.256 nan 8.210 nan 0.000 0.413 211 D N 0.468 120.893 120.400 0.041 0.000 2.117 211 D HA -0.158 4.484 4.640 0.002 0.000 0.197 211 D C 2.309 178.616 176.300 0.013 0.000 0.987 211 D CA 1.362 55.397 54.000 0.058 0.000 0.829 211 D CB -0.163 40.694 40.800 0.095 0.000 0.961 211 D HN 0.307 nan 8.370 nan 0.000 0.460 212 M N 0.397 119.997 119.600 0.001 0.000 2.117 212 M HA -0.116 4.366 4.480 0.002 0.000 0.262 212 M C 2.280 178.545 176.300 -0.058 0.000 1.065 212 M CA 1.347 56.632 55.300 -0.025 0.000 1.114 212 M CB -0.119 32.462 32.600 -0.031 0.000 1.361 212 M HN -0.025 nan 8.290 nan 0.000 0.408 213 A N -0.234 122.544 122.820 -0.070 0.000 1.898 213 A HA -0.131 4.190 4.320 0.002 0.000 0.216 213 A C 2.157 179.685 177.584 -0.095 0.000 1.181 213 A CA 2.108 54.086 52.037 -0.099 0.000 0.620 213 A CB -1.096 17.846 19.000 -0.097 0.000 0.819 213 A HN 0.448 nan 8.150 nan 0.000 0.442 214 T N 0.365 114.874 114.554 -0.074 0.000 2.788 214 T HA 0.011 4.362 4.350 0.002 0.000 0.268 214 T C 1.967 176.637 174.700 -0.050 0.000 1.044 214 T CA 1.348 63.404 62.100 -0.073 0.000 1.139 214 T CB -0.333 68.510 68.868 -0.042 0.000 0.867 214 T HN 0.561 nan 8.240 nan 0.000 0.454 215 A N 0.921 123.725 122.820 -0.027 0.000 2.239 215 A HA 0.102 4.423 4.320 0.002 0.000 0.209 215 A C 2.000 179.594 177.584 0.017 0.000 1.171 215 A CA 0.588 52.625 52.037 -0.001 0.000 0.768 215 A CB -0.249 18.756 19.000 0.009 0.000 0.790 215 A HN 0.383 nan 8.150 nan 0.000 0.478 216 R N -1.728 118.756 120.500 -0.026 0.000 2.508 216 R HA 0.291 4.633 4.340 0.002 0.000 0.300 216 R C 0.993 177.282 176.300 -0.019 0.000 0.970 216 R CA 0.494 56.575 56.100 -0.032 0.000 1.102 216 R CB 0.438 30.609 30.300 -0.215 0.000 1.246 216 R HN 0.538 nan 8.270 nan 0.000 0.539 217 G N 1.414 110.190 108.800 -0.040 0.000 2.147 217 G HA2 -0.269 3.693 3.960 0.002 0.000 0.244 217 G HA3 -0.269 3.693 3.960 0.002 0.000 0.244 217 G C -0.072 174.751 174.900 -0.128 0.000 1.005 217 G CA -0.086 44.972 45.100 -0.069 0.000 0.713 217 G HN 0.150 nan 8.290 nan 0.000 0.515 218 L N -0.272 120.865 121.223 -0.143 0.000 2.325 218 L HA 0.584 4.925 4.340 0.002 0.000 0.279 218 L C 0.866 177.613 176.870 -0.206 0.000 1.054 218 L CA -1.503 53.264 54.840 -0.123 0.000 0.804 218 L CB 0.769 42.770 42.059 -0.097 0.000 1.200 218 L HN 0.106 nan 8.230 nan 0.000 0.436 219 Y N 1.397 121.696 120.300 -0.001 0.000 2.457 219 Y HA 0.244 4.795 4.550 0.002 0.000 0.341 219 Y C 0.284 176.154 175.900 -0.049 0.000 1.240 219 Y CA -0.053 58.040 58.100 -0.013 0.000 1.437 219 Y CB 0.785 39.255 38.460 0.016 0.000 1.328 219 Y HN 0.147 nan 8.280 nan 0.000 0.588 220 V N 4.473 124.430 119.914 0.073 0.000 2.577 220 V HA 0.354 4.475 4.120 0.002 0.000 0.303 220 V C -0.445 175.619 176.094 -0.051 0.000 1.042 220 V CA -1.013 61.276 62.300 -0.018 0.000 0.872 220 V CB 1.732 33.507 31.823 -0.080 0.000 0.998 220 V HN 0.520 nan 8.190 nan 0.000 0.423 221 I N 4.405 124.949 120.570 -0.043 0.000 2.321 221 I HA 0.380 4.551 4.170 0.002 0.000 0.291 221 I C -0.310 175.819 176.117 0.021 0.000 0.998 221 I CA -0.789 60.480 61.300 -0.052 0.000 1.227 221 I CB 1.901 39.863 38.000 -0.064 0.000 1.368 221 I HN 0.289 nan 8.210 nan 0.000 0.466 222 V N 5.189 125.126 119.914 0.037 0.000 2.353 222 V HA 0.098 4.219 4.120 0.002 0.000 0.264 222 V C -0.143 176.162 176.094 0.353 0.000 1.049 222 V CA -0.261 62.150 62.300 0.185 0.000 0.896 222 V CB 0.981 32.917 31.823 0.189 0.000 1.025 222 V HN 0.647 nan 8.190 nan 0.000 0.475 223 D N 5.096 125.684 120.400 0.314 0.000 2.412 223 D HA 0.065 4.706 4.640 0.002 0.000 0.224 223 D C -0.237 176.282 176.300 0.366 0.000 1.093 223 D CA -0.543 53.666 54.000 0.349 0.000 0.850 223 D CB 0.652 41.628 40.800 0.293 0.000 1.046 223 D HN 0.610 nan 8.370 nan 0.000 0.507 224 W N 5.774 127.225 121.300 0.251 0.000 2.510 224 W HA 0.079 4.741 4.660 0.002 0.000 0.388 224 W C -0.574 175.975 176.519 0.051 0.000 1.092 224 W CA -0.466 56.939 57.345 0.100 0.000 1.562 224 W CB 0.026 29.672 29.460 0.311 0.000 1.603 224 W HN 0.573 nan 8.180 nan 0.000 0.396 225 H N 6.412 125.276 119.070 -0.344 0.000 2.768 225 H HA 0.139 4.696 4.556 0.002 0.000 0.219 225 H C 0.420 175.465 175.328 -0.472 0.000 1.898 225 H CA -0.317 55.515 56.048 -0.361 0.000 1.313 225 H CB -0.697 28.796 29.762 -0.450 0.000 1.701 225 H HN 0.383 nan 8.280 nan 0.000 0.534 226 I N -0.140 120.164 120.570 -0.442 0.000 2.696 226 I HA 0.140 4.312 4.170 0.002 0.000 0.284 226 I C 0.163 176.070 176.117 -0.350 0.000 1.129 226 I CA -0.012 61.080 61.300 -0.348 0.000 1.410 226 I CB 0.963 38.843 38.000 -0.200 0.000 1.399 226 I HN 0.409 nan 8.210 nan 0.000 0.579 227 L N 3.174 124.268 121.223 -0.216 0.000 1.906 227 L HA 0.388 4.729 4.340 0.002 0.000 0.169 227 L C 0.101 176.955 176.870 -0.025 0.000 1.261 227 L CA 0.881 55.659 54.840 -0.104 0.000 1.110 227 L CB 0.267 42.304 42.059 -0.037 0.000 2.318 227 L HN 0.789 nan 8.230 nan 0.000 0.489 228 T N 2.449 116.996 114.554 -0.010 0.000 2.965 228 T HA 0.583 4.935 4.350 0.002 0.000 0.306 228 T C -2.694 171.931 174.700 -0.124 0.000 0.991 228 T CA -0.823 61.259 62.100 -0.031 0.000 1.001 228 T CB 1.899 70.803 68.868 0.060 0.000 0.984 228 T HN -0.053 nan 8.240 nan 0.000 0.446 229 P HA 0.253 nan 4.420 nan 0.000 0.269 229 P C 1.025 178.203 177.300 -0.203 0.000 1.215 229 P CA -0.183 62.732 63.100 -0.308 0.000 0.780 229 P CB 0.559 31.871 31.700 -0.647 0.000 0.898 230 G N 0.552 109.246 108.800 -0.176 0.000 2.683 230 G HA2 -0.068 3.894 3.960 0.002 0.000 0.213 230 G HA3 -0.068 3.894 3.960 0.002 0.000 0.213 230 G C 0.218 174.997 174.900 -0.202 0.000 1.142 230 G CA 0.142 45.112 45.100 -0.216 0.000 0.793 230 G HN 0.496 nan 8.290 nan 0.000 0.534 231 D N 0.794 121.114 120.400 -0.133 0.000 2.339 231 D HA 0.217 4.859 4.640 0.002 0.000 0.256 231 D C -1.311 174.942 176.300 -0.079 0.000 1.214 231 D CA -2.314 51.633 54.000 -0.087 0.000 0.877 231 D CB 1.843 42.640 40.800 -0.005 0.000 1.111 231 D HN -0.012 nan 8.370 nan 0.000 0.478 232 P HA -0.153 nan 4.420 nan 0.000 0.219 232 P C 1.216 178.362 177.300 -0.257 0.000 1.146 232 P CA 0.821 63.649 63.100 -0.453 0.000 0.808 232 P CB 0.053 31.039 31.700 -1.189 0.000 0.779 233 H N -1.669 117.335 119.070 -0.110 0.000 2.456 233 H HA -0.161 4.396 4.556 0.002 0.000 0.296 233 H C 1.702 177.114 175.328 0.139 0.000 1.079 233 H CA 1.127 57.241 56.048 0.111 0.000 1.322 233 H CB -0.572 29.247 29.762 0.097 0.000 1.388 233 H HN 0.140 nan 8.280 nan 0.000 0.538 234 Y N 1.315 121.705 120.300 0.151 0.000 2.241 234 Y HA -0.203 4.349 4.550 0.002 0.000 0.286 234 Y C 1.349 177.330 175.900 0.135 0.000 1.166 234 Y CA 1.721 59.895 58.100 0.122 0.000 1.203 234 Y CB 0.118 38.611 38.460 0.055 0.000 0.977 234 Y HN 0.148 nan 8.280 nan 0.000 0.529 235 N N -0.128 118.738 118.700 0.278 0.000 2.234 235 N HA 0.020 4.762 4.740 0.002 0.000 0.227 235 N C 1.342 177.041 175.510 0.315 0.000 1.151 235 N CA 0.157 53.404 53.050 0.329 0.000 0.865 235 N CB 0.434 39.206 38.487 0.475 0.000 1.066 235 N HN 0.333 nan 8.380 nan 0.000 0.515 236 L N 1.373 122.689 121.223 0.155 0.000 2.017 236 L HA -0.111 4.231 4.340 0.002 0.000 0.208 236 L C 1.825 178.679 176.870 -0.027 0.000 1.073 236 L CA 1.992 56.857 54.840 0.043 0.000 0.745 236 L CB -0.521 41.351 42.059 -0.311 0.000 0.894 236 L HN -0.022 nan 8.230 nan 0.000 0.432 237 D N -0.690 119.706 120.400 -0.006 0.000 2.117 237 D HA -0.199 4.442 4.640 0.002 0.000 0.197 237 D C 2.336 178.662 176.300 0.044 0.000 0.987 237 D CA 1.337 55.342 54.000 0.008 0.000 0.829 237 D CB 0.000 40.815 40.800 0.025 0.000 0.961 237 D HN 0.284 nan 8.370 nan 0.000 0.460 238 R N -0.157 120.415 120.500 0.120 0.000 2.081 238 R HA -0.059 4.282 4.340 0.002 0.000 0.235 238 R C 2.333 178.593 176.300 -0.066 0.000 1.131 238 R CA 1.252 57.473 56.100 0.203 0.000 0.960 238 R CB -0.320 30.231 30.300 0.418 0.000 0.856 238 R HN 0.166 nan 8.270 nan 0.000 0.436 239 A N 1.390 124.035 122.820 -0.292 0.000 1.902 239 A HA -0.195 4.127 4.320 0.002 0.000 0.217 239 A C 1.904 179.291 177.584 -0.328 0.000 1.181 239 A CA 1.415 52.912 52.037 -0.900 0.000 0.623 239 A CB -0.263 18.297 19.000 -0.732 0.000 0.818 239 A HN 0.215 nan 8.150 nan 0.000 0.443 240 K N -0.965 119.338 120.400 -0.162 0.000 2.057 240 K HA -0.097 4.224 4.320 0.002 0.000 0.207 240 K C 2.126 178.705 176.600 -0.035 0.000 1.049 240 K CA 1.729 57.964 56.287 -0.087 0.000 0.931 240 K CB -0.400 32.047 32.500 -0.087 0.000 0.714 240 K HN 0.473 nan 8.250 nan 0.000 0.440 241 T N 1.087 115.640 114.554 -0.001 0.000 2.708 241 T HA -0.154 4.198 4.350 0.002 0.000 0.266 241 T C 1.481 176.231 174.700 0.084 0.000 1.037 241 T CA 1.298 63.438 62.100 0.067 0.000 1.146 241 T CB -0.324 68.629 68.868 0.142 0.000 0.865 241 T HN 0.198 nan 8.240 nan 0.000 0.435 242 F N 1.121 120.987 119.950 -0.140 0.000 2.084 242 F HA 0.001 4.529 4.527 0.002 0.000 0.296 242 F C 1.718 177.379 175.800 -0.231 0.000 1.111 242 F CA 1.089 58.966 58.000 -0.205 0.000 1.224 242 F CB -0.514 38.191 39.000 -0.492 0.000 0.991 242 F HN 0.072 nan 8.300 nan 0.000 0.471 243 F N 0.638 120.459 119.950 -0.215 0.000 2.234 243 F HA -0.016 4.512 4.527 0.002 0.000 0.299 243 F C 2.546 178.225 175.800 -0.203 0.000 1.087 243 F CA 0.978 58.823 58.000 -0.258 0.000 1.340 243 F CB -1.428 37.440 39.000 -0.220 0.000 1.031 243 F HN 0.097 nan 8.300 nan 0.000 0.500 244 A N -0.314 122.507 122.820 0.002 0.000 1.902 244 A HA -0.248 4.074 4.320 0.002 0.000 0.217 244 A C 2.224 179.805 177.584 -0.004 0.000 1.181 244 A CA 1.949 53.977 52.037 -0.014 0.000 0.623 244 A CB -0.826 18.167 19.000 -0.013 0.000 0.818 244 A HN 0.425 nan 8.150 nan 0.000 0.443 245 E N -0.520 119.670 120.200 -0.015 0.000 2.072 245 E HA -0.138 4.213 4.350 0.002 0.000 0.191 245 E C 1.863 178.522 176.600 0.097 0.000 0.985 245 E CA 1.028 57.452 56.400 0.039 0.000 0.801 245 E CB -0.097 29.653 29.700 0.085 0.000 0.750 245 E HN 0.491 nan 8.360 nan 0.000 0.452 246 I N 1.282 121.841 120.570 -0.017 0.000 2.179 246 I HA -0.211 3.960 4.170 0.002 0.000 0.242 246 I C 2.580 178.899 176.117 0.336 0.000 1.088 246 I CA 1.363 62.764 61.300 0.167 0.000 1.357 246 I CB -1.544 36.365 38.000 -0.152 0.000 1.051 246 I HN 0.152 nan 8.210 nan 0.000 0.409 247 A N 0.073 123.038 122.820 0.242 0.000 1.933 247 A HA -0.267 4.055 4.320 0.002 0.000 0.218 247 A C 2.273 179.923 177.584 0.110 0.000 1.175 247 A CA 1.898 54.048 52.037 0.189 0.000 0.628 247 A CB -0.596 18.365 19.000 -0.065 0.000 0.814 247 A HN 0.455 nan 8.150 nan 0.000 0.444 248 Q N -0.010 119.822 119.800 0.053 0.000 2.020 248 Q HA -0.190 4.152 4.340 0.002 0.000 0.202 248 Q C 2.210 178.188 176.000 -0.037 0.000 0.982 248 Q CA 2.304 58.109 55.803 0.003 0.000 0.838 248 Q CB -0.313 28.419 28.738 -0.011 0.000 0.899 248 Q HN 0.546 nan 8.270 nan 0.000 0.423 249 R N -0.588 119.859 120.500 -0.088 0.000 2.083 249 R HA -0.125 4.216 4.340 0.002 0.000 0.237 249 R C 1.285 177.360 176.300 -0.374 0.000 1.137 249 R CA 2.058 57.962 56.100 -0.327 0.000 0.951 249 R CB -0.386 29.546 30.300 -0.613 0.000 0.851 249 R HN 0.474 nan 8.270 nan 0.000 0.434 250 H N -0.631 118.470 119.070 0.052 0.000 2.505 250 H HA 0.330 4.887 4.556 0.002 0.000 0.289 250 H C 1.253 176.629 175.328 0.081 0.000 1.052 250 H CA 0.454 56.540 56.048 0.063 0.000 1.156 250 H CB 0.538 30.351 29.762 0.085 0.000 1.507 250 H HN 0.376 nan 8.280 nan 0.000 0.548 251 A N 0.734 123.626 122.820 0.121 0.000 1.948 251 A HA -0.167 4.154 4.320 0.002 0.000 0.220 251 A C 2.384 180.015 177.584 0.078 0.000 1.177 251 A CA 1.771 53.866 52.037 0.098 0.000 0.636 251 A CB -0.302 18.723 19.000 0.042 0.000 0.815 251 A HN 0.251 nan 8.150 nan 0.000 0.449 252 S N -0.302 115.430 115.700 0.053 0.000 2.489 252 S HA 0.027 4.499 4.470 0.002 0.000 0.228 252 S C 0.846 175.479 174.600 0.055 0.000 0.995 252 S CA 0.322 58.546 58.200 0.040 0.000 0.934 252 S CB -0.052 63.158 63.200 0.017 0.000 0.771 252 S HN 0.563 nan 8.310 nan 0.000 0.522 253 K N 1.614 122.064 120.400 0.083 0.000 2.258 253 K HA 0.141 4.462 4.320 0.002 0.000 0.264 253 K C 0.928 177.575 176.600 0.078 0.000 1.007 253 K CA 0.392 56.725 56.287 0.076 0.000 0.941 253 K CB 0.511 33.069 32.500 0.096 0.000 0.966 253 K HN 0.219 nan 8.250 nan 0.000 0.480 254 T N -2.533 112.059 114.554 0.064 0.000 3.084 254 T HA 0.015 4.366 4.350 0.002 0.000 0.270 254 T C 0.568 175.352 174.700 0.140 0.000 1.008 254 T CA -0.415 61.741 62.100 0.094 0.000 0.900 254 T CB -0.155 68.765 68.868 0.087 0.000 1.084 254 T HN 0.627 nan 8.240 nan 0.000 0.538 255 N N 0.799 119.547 118.700 0.080 0.000 2.187 255 N HA 0.118 4.859 4.740 0.002 0.000 0.212 255 N C -0.443 175.138 175.510 0.118 0.000 1.152 255 N CA -0.213 52.892 53.050 0.092 0.000 0.872 255 N CB 0.598 38.917 38.487 -0.278 0.000 1.025 255 N HN 0.270 nan 8.380 nan 0.000 0.514 256 V N 1.775 121.711 119.914 0.036 0.000 2.394 256 V HA 0.435 4.556 4.120 0.002 0.000 0.282 256 V C -0.288 175.717 176.094 -0.149 0.000 1.031 256 V CA -0.723 61.508 62.300 -0.115 0.000 0.881 256 V CB 1.296 32.978 31.823 -0.234 0.000 0.982 256 V HN 0.026 nan 8.190 nan 0.000 0.451 257 L N 5.106 126.216 121.223 -0.189 0.000 2.334 257 L HA 0.578 4.920 4.340 0.002 0.000 0.273 257 L C -0.891 175.841 176.870 -0.230 0.000 1.013 257 L CA -0.356 54.407 54.840 -0.129 0.000 0.816 257 L CB 1.425 43.416 42.059 -0.113 0.000 1.278 257 L HN 0.483 nan 8.230 nan 0.000 0.431 258 Y N 0.433 120.727 120.300 -0.009 0.000 2.334 258 Y HA 0.415 4.966 4.550 0.003 0.000 0.336 258 Y C 0.018 175.902 175.900 -0.026 0.000 0.960 258 Y CA -0.564 57.545 58.100 0.016 0.000 1.164 258 Y CB 1.501 39.870 38.460 -0.151 0.000 1.155 258 Y HN 0.510 nan 8.280 nan 0.000 0.478 259 E N 5.161 125.502 120.200 0.234 0.000 2.055 259 E HA 0.240 4.591 4.350 0.002 0.000 0.274 259 E C 0.446 177.235 176.600 0.315 0.000 0.949 259 E CA -0.299 56.227 56.400 0.211 0.000 0.775 259 E CB 0.589 30.422 29.700 0.222 0.000 1.097 259 E HN 0.883 nan 8.360 nan 0.000 0.404 260 I N 1.405 122.068 120.570 0.156 0.000 3.419 260 I HA 0.390 4.561 4.170 0.002 0.000 0.286 260 I C 0.464 176.854 176.117 0.455 0.000 1.268 260 I CA -0.114 61.285 61.300 0.165 0.000 1.414 260 I CB 0.552 38.459 38.000 -0.155 0.000 1.074 260 I HN 0.292 nan 8.210 nan 0.000 0.457 261 A N 1.818 124.848 122.820 0.349 0.000 2.686 261 A HA 0.247 4.568 4.320 0.002 0.000 0.299 261 A C 0.393 178.042 177.584 0.109 0.000 1.151 261 A CA -0.425 51.756 52.037 0.240 0.000 0.851 261 A CB 0.052 19.096 19.000 0.073 0.000 1.448 261 A HN 0.237 nan 8.150 nan 0.000 0.404 262 N N 2.100 120.840 118.700 0.067 0.000 2.023 262 N HA -0.207 4.535 4.740 0.002 0.000 0.200 262 N C 0.359 175.829 175.510 -0.065 0.000 1.048 262 N CA 2.543 55.592 53.050 -0.001 0.000 0.872 262 N CB 0.062 38.382 38.487 -0.280 0.000 1.070 262 N HN 0.712 nan 8.380 nan 0.000 0.441 263 E N -0.513 119.596 120.200 -0.151 0.000 2.914 263 E HA 0.338 4.689 4.350 0.002 0.000 0.246 263 E C -2.598 173.867 176.600 -0.226 0.000 1.146 263 E CA -1.796 54.523 56.400 -0.135 0.000 0.803 263 E CB 1.929 31.632 29.700 0.004 0.000 1.409 263 E HN 0.370 nan 8.360 nan 0.000 0.392 264 P HA 0.010 nan 4.420 nan 0.000 0.268 264 P C -1.132 175.899 177.300 -0.448 0.000 1.204 264 P CA -0.044 62.900 63.100 -0.261 0.000 0.768 264 P CB 0.456 32.069 31.700 -0.145 0.000 0.842 265 N N 0.158 118.531 118.700 -0.546 0.000 2.405 265 N HA 0.539 5.281 4.740 0.002 0.000 0.274 265 N C 0.136 175.344 175.510 -0.503 0.000 1.170 265 N CA -0.669 51.874 53.050 -0.844 0.000 0.848 265 N CB 1.089 38.430 38.487 -1.909 0.000 1.629 265 N HN 0.520 nan 8.380 nan 0.000 0.481 266 G N -1.003 107.552 108.800 -0.409 0.000 2.143 266 G HA2 -0.162 3.799 3.960 0.002 0.000 0.249 266 G HA3 -0.162 3.799 3.960 0.002 0.000 0.249 266 G C -0.169 174.652 174.900 -0.131 0.000 0.981 266 G CA 0.532 45.510 45.100 -0.204 0.000 0.665 266 G HN 1.551 nan 8.290 nan 0.000 0.528 267 V N -1.982 117.851 119.914 -0.134 0.000 2.962 267 V HA 0.943 5.064 4.120 0.002 0.000 0.313 267 V C 0.523 176.597 176.094 -0.034 0.000 1.099 267 V CA -0.183 62.069 62.300 -0.080 0.000 0.971 267 V CB 1.579 33.348 31.823 -0.091 0.000 1.028 267 V HN 1.437 nan 8.190 nan 0.000 0.430 268 S N 3.072 118.765 115.700 -0.012 0.000 2.593 268 S HA 0.126 4.597 4.470 0.002 0.000 0.269 268 S C 0.822 175.466 174.600 0.074 0.000 1.334 268 S CA 0.043 58.266 58.200 0.038 0.000 1.015 268 S CB 0.659 63.873 63.200 0.023 0.000 0.912 268 S HN 1.213 nan 8.310 nan 0.000 0.541 269 W N 1.743 123.028 121.300 -0.024 0.000 2.338 269 W HA -0.205 4.457 4.660 0.003 0.000 0.304 269 W C 2.062 178.580 176.519 -0.001 0.000 1.212 269 W CA 1.449 58.785 57.345 -0.016 0.000 1.264 269 W CB -0.778 28.666 29.460 -0.026 0.000 1.142 269 W HN 0.905 nan 8.180 nan 0.000 0.512 270 A N 0.211 122.907 122.820 -0.206 0.000 1.940 270 A HA -0.266 4.056 4.320 0.002 0.000 0.219 270 A C 2.074 179.486 177.584 -0.288 0.000 1.176 270 A CA 2.318 54.182 52.037 -0.288 0.000 0.631 270 A CB -1.290 17.654 19.000 -0.094 0.000 0.814 270 A HN 0.367 nan 8.150 nan 0.000 0.446 271 S N -0.558 115.028 115.700 -0.191 0.000 2.368 271 S HA -0.086 4.385 4.470 0.002 0.000 0.224 271 S C 1.884 176.395 174.600 -0.149 0.000 1.029 271 S CA 1.299 59.425 58.200 -0.124 0.000 0.988 271 S CB -0.494 62.664 63.200 -0.071 0.000 0.838 271 S HN 0.499 nan 8.310 nan 0.000 0.462 272 I N 1.385 121.796 120.570 -0.265 0.000 2.252 272 I HA -0.139 4.032 4.170 0.002 0.000 0.245 272 I C 2.616 178.501 176.117 -0.387 0.000 1.102 272 I CA 1.361 62.502 61.300 -0.264 0.000 1.385 272 I CB -0.352 37.504 38.000 -0.240 0.000 1.064 272 I HN 0.331 nan 8.210 nan 0.000 0.414 273 K N 0.678 120.589 120.400 -0.816 0.000 2.032 273 K HA -0.247 4.074 4.320 0.002 0.000 0.209 273 K C 2.357 178.791 176.600 -0.277 0.000 1.048 273 K CA 2.011 57.918 56.287 -0.633 0.000 0.927 273 K CB -0.163 31.890 32.500 -0.745 0.000 0.712 273 K HN 0.161 nan 8.250 nan 0.000 0.441 274 S N -0.313 115.263 115.700 -0.207 0.000 2.368 274 S HA -0.213 4.259 4.470 0.002 0.000 0.225 274 S C 1.901 176.477 174.600 -0.040 0.000 1.030 274 S CA 1.276 59.419 58.200 -0.094 0.000 0.999 274 S CB -0.544 62.625 63.200 -0.053 0.000 0.844 274 S HN 0.557 nan 8.310 nan 0.000 0.459 275 Y N 2.067 122.303 120.300 -0.107 0.000 2.145 275 Y HA -0.053 4.499 4.550 0.002 0.000 0.286 275 Y C 2.383 178.204 175.900 -0.132 0.000 1.145 275 Y CA 1.489 59.537 58.100 -0.088 0.000 1.148 275 Y CB -1.017 37.404 38.460 -0.065 0.000 0.981 275 Y HN 0.296 nan 8.280 nan 0.000 0.507 276 A N 0.406 123.116 122.820 -0.183 0.000 1.940 276 A HA -0.224 4.097 4.320 0.002 0.000 0.219 276 A C 2.032 179.437 177.584 -0.298 0.000 1.176 276 A CA 1.989 53.861 52.037 -0.274 0.000 0.631 276 A CB -0.757 18.172 19.000 -0.119 0.000 0.814 276 A HN 0.677 nan 8.150 nan 0.000 0.446 277 E N -0.490 119.579 120.200 -0.219 0.000 2.347 277 E HA -0.124 4.228 4.350 0.002 0.000 0.196 277 E C 1.763 178.243 176.600 -0.199 0.000 1.008 277 E CA 0.892 57.185 56.400 -0.178 0.000 0.852 277 E CB -0.040 29.586 29.700 -0.123 0.000 0.783 277 E HN 0.753 nan 8.360 nan 0.000 0.505 278 E N -0.090 119.954 120.200 -0.259 0.000 2.122 278 E HA -0.075 4.276 4.350 0.002 0.000 0.190 278 E C 1.929 178.333 176.600 -0.327 0.000 0.977 278 E CA 0.679 56.923 56.400 -0.259 0.000 0.820 278 E CB 0.384 29.934 29.700 -0.250 0.000 0.770 278 E HN 0.069 nan 8.360 nan 0.000 0.462 279 V N 1.054 120.684 119.914 -0.474 0.000 2.599 279 V HA -0.114 4.007 4.120 0.002 0.000 0.245 279 V C 2.145 178.009 176.094 -0.383 0.000 1.046 279 V CA 0.770 62.787 62.300 -0.472 0.000 1.065 279 V CB -0.180 31.240 31.823 -0.670 0.000 0.703 279 V HN 0.202 nan 8.190 nan 0.000 0.464 280 I N 0.736 121.093 120.570 -0.354 0.000 2.151 280 I HA -0.194 3.977 4.170 0.002 0.000 0.243 280 I C -0.235 175.734 176.117 -0.247 0.000 1.080 280 I CA 1.931 63.051 61.300 -0.300 0.000 1.339 280 I CB -1.317 36.541 38.000 -0.237 0.000 1.039 280 I HN 0.365 nan 8.210 nan 0.000 0.409 281 P HA -0.106 nan 4.420 nan 0.000 0.218 281 P C 1.901 179.106 177.300 -0.159 0.000 1.149 281 P CA 1.060 64.064 63.100 -0.158 0.000 0.817 281 P CB -0.009 31.612 31.700 -0.130 0.000 0.785 282 V N -0.351 119.456 119.914 -0.179 0.000 2.343 282 V HA -0.233 3.889 4.120 0.002 0.000 0.247 282 V C 2.341 178.330 176.094 -0.175 0.000 1.051 282 V CA 1.664 63.871 62.300 -0.155 0.000 1.036 282 V CB -1.023 30.711 31.823 -0.148 0.000 0.654 282 V HN 0.059 nan 8.190 nan 0.000 0.451 283 I N -0.782 119.633 120.570 -0.259 0.000 2.202 283 I HA -0.149 4.023 4.170 0.002 0.000 0.242 283 I C 2.695 178.652 176.117 -0.266 0.000 1.091 283 I CA 1.232 62.325 61.300 -0.344 0.000 1.368 283 I CB -0.391 37.257 38.000 -0.586 0.000 1.058 283 I HN 0.158 nan 8.210 nan 0.000 0.410 284 R N 0.475 120.843 120.500 -0.220 0.000 2.189 284 R HA -0.135 4.206 4.340 0.002 0.000 0.218 284 R C 2.059 178.292 176.300 -0.112 0.000 1.074 284 R CA 0.748 56.754 56.100 -0.158 0.000 0.991 284 R CB -0.520 29.696 30.300 -0.139 0.000 0.883 284 R HN 0.531 nan 8.270 nan 0.000 0.457 285 Q N 0.897 120.632 119.800 -0.109 0.000 2.135 285 Q HA -0.152 4.189 4.340 0.002 0.000 0.204 285 Q C 1.475 177.436 176.000 -0.066 0.000 0.981 285 Q CA 1.620 57.376 55.803 -0.079 0.000 0.856 285 Q CB 0.176 28.869 28.738 -0.076 0.000 0.902 285 Q HN 0.231 nan 8.270 nan 0.000 0.425 286 R N -0.806 119.647 120.500 -0.077 0.000 2.206 286 R HA 0.090 4.431 4.340 0.002 0.000 0.198 286 R C -0.089 176.187 176.300 -0.041 0.000 0.986 286 R CA 0.728 56.795 56.100 -0.054 0.000 1.029 286 R CB 0.670 30.939 30.300 -0.051 0.000 0.966 286 R HN 0.018 nan 8.270 nan 0.000 0.487 287 D N -0.047 120.313 120.400 -0.066 0.000 2.517 287 D HA 0.135 4.776 4.640 0.002 0.000 0.263 287 D C -2.065 174.201 176.300 -0.056 0.000 1.233 287 D CA -2.062 51.917 54.000 -0.035 0.000 0.849 287 D CB 1.301 42.093 40.800 -0.014 0.000 1.261 287 D HN -0.149 nan 8.370 nan 0.000 0.516 288 P HA -0.050 nan 4.420 nan 0.000 0.220 288 P C 0.397 177.681 177.300 -0.027 0.000 1.148 288 P CA 0.845 63.919 63.100 -0.044 0.000 0.803 288 P CB 0.642 32.323 31.700 -0.032 0.000 0.782 289 D N -0.896 119.503 120.400 -0.000 0.000 2.333 289 D HA 0.013 4.654 4.640 0.002 0.000 0.208 289 D C 1.029 177.348 176.300 0.032 0.000 0.984 289 D CA 0.524 54.533 54.000 0.015 0.000 0.873 289 D CB -0.337 40.480 40.800 0.028 0.000 0.935 289 D HN 0.097 nan 8.370 nan 0.000 0.521 290 S N 0.163 115.893 115.700 0.050 0.000 2.592 290 S HA 0.262 4.734 4.470 0.002 0.000 0.271 290 S C 0.027 174.677 174.600 0.084 0.000 1.326 290 S CA -0.631 57.638 58.200 0.115 0.000 1.024 290 S CB 0.873 64.235 63.200 0.270 0.000 0.921 290 S HN -0.171 nan 8.310 nan 0.000 0.527 291 V N 5.509 125.487 119.914 0.107 0.000 2.498 291 V HA 0.385 4.507 4.120 0.002 0.000 0.279 291 V C 0.027 176.167 176.094 0.077 0.000 1.048 291 V CA -0.204 62.130 62.300 0.056 0.000 0.967 291 V CB 0.716 32.559 31.823 0.033 0.000 0.988 291 V HN 0.701 nan 8.190 nan 0.000 0.473 292 I N 5.699 126.268 120.570 -0.001 0.000 2.433 292 I HA 0.491 4.662 4.170 0.002 0.000 0.292 292 I C -0.477 175.601 176.117 -0.066 0.000 1.001 292 I CA -0.401 60.878 61.300 -0.035 0.000 1.119 292 I CB 1.910 39.831 38.000 -0.133 0.000 1.289 292 I HN 0.425 nan 8.210 nan 0.000 0.438 293 I N 6.466 127.017 120.570 -0.033 0.000 2.354 293 I HA 0.365 4.537 4.170 0.002 0.000 0.292 293 I C -0.544 175.572 176.117 -0.001 0.000 0.989 293 I CA -0.804 60.488 61.300 -0.014 0.000 1.188 293 I CB 1.758 39.783 38.000 0.042 0.000 1.342 293 I HN 0.169 nan 8.210 nan 0.000 0.457 294 V N 5.377 125.266 119.914 -0.041 0.000 2.398 294 V HA 0.474 4.595 4.120 0.002 0.000 0.286 294 V C 0.828 177.029 176.094 0.179 0.000 1.026 294 V CA -0.637 61.688 62.300 0.043 0.000 0.868 294 V CB 1.431 33.235 31.823 -0.030 0.000 0.982 294 V HN 0.902 nan 8.190 nan 0.000 0.443 295 G N 3.355 112.266 108.800 0.185 0.000 2.636 295 G HA2 0.483 4.445 3.960 0.002 0.000 0.246 295 G HA3 0.483 4.445 3.960 0.002 0.000 0.246 295 G C 0.165 175.231 174.900 0.277 0.000 1.216 295 G CA 0.410 45.607 45.100 0.163 0.000 0.854 295 G HN 0.853 nan 8.290 nan 0.000 0.572 296 T N -1.499 113.180 114.554 0.208 0.000 2.926 296 T HA 0.573 4.925 4.350 0.002 0.000 0.289 296 T C 0.247 175.047 174.700 0.166 0.000 1.054 296 T CA -1.041 61.215 62.100 0.260 0.000 1.015 296 T CB 1.582 70.538 68.868 0.148 0.000 1.167 296 T HN 0.483 nan 8.240 nan 0.000 0.526 297 R N 0.065 120.675 120.500 0.183 0.000 2.698 297 R HA 0.377 4.718 4.340 0.002 0.000 0.266 297 R C 1.183 177.517 176.300 0.057 0.000 1.026 297 R CA 1.356 57.519 56.100 0.104 0.000 1.102 297 R CB -0.161 30.209 30.300 0.117 0.000 0.978 297 R HN 1.303 nan 8.270 nan 0.000 0.436 298 G N 3.583 112.365 108.800 -0.029 0.000 2.353 298 G HA2 -0.209 3.753 3.960 0.002 0.000 0.294 298 G HA3 -0.209 3.753 3.960 0.002 0.000 0.294 298 G C 0.030 175.130 174.900 0.332 0.000 1.077 298 G CA 0.189 45.344 45.100 0.092 0.000 1.098 298 G HN 0.825 nan 8.290 nan 0.000 0.511 299 W N -1.165 120.146 121.300 0.018 0.000 5.563 299 W HA -0.279 4.383 4.660 0.002 0.000 0.396 299 W C 1.065 177.550 176.519 -0.056 0.000 1.519 299 W CA 0.907 58.249 57.345 -0.005 0.000 0.953 299 W CB -2.286 27.199 29.460 0.043 0.000 2.691 299 W HN 1.540 nan 8.180 nan 0.000 1.444 300 S N -1.304 114.418 115.700 0.036 0.000 3.631 300 S HA -0.227 4.244 4.470 0.002 0.000 0.366 300 S C 0.955 175.622 174.600 0.112 0.000 0.993 300 S CA 1.374 59.550 58.200 -0.039 0.000 1.167 300 S CB -1.340 61.585 63.200 -0.460 0.000 0.909 300 S HN 0.635 nan 8.310 nan 0.000 0.478 301 S N -0.090 115.748 115.700 0.231 0.000 2.622 301 S HA 0.454 4.925 4.470 0.002 0.000 0.236 301 S C 0.767 175.598 174.600 0.386 0.000 0.956 301 S CA 0.090 58.501 58.200 0.350 0.000 0.971 301 S CB -0.434 62.936 63.200 0.283 0.000 0.782 301 S HN 0.713 nan 8.310 nan 0.000 0.468 302 L N 0.239 121.648 121.223 0.310 0.000 4.001 302 L HA -0.274 4.067 4.340 0.002 0.000 0.413 302 L C 1.443 178.308 176.870 -0.008 0.000 1.185 302 L CA 0.365 55.271 54.840 0.110 0.000 0.963 302 L CB -2.174 39.922 42.059 0.062 0.000 1.976 302 L HN 0.712 nan 8.230 nan 0.000 0.939 303 G N -2.369 106.447 108.800 0.026 0.000 2.176 303 G HA2 -0.329 3.632 3.960 0.002 0.000 0.253 303 G HA3 -0.329 3.632 3.960 0.002 0.000 0.253 303 G C 0.603 175.484 174.900 -0.031 0.000 0.979 303 G CA 0.335 45.434 45.100 -0.002 0.000 0.641 303 G HN 0.238 nan 8.290 nan 0.000 0.530 304 V N 1.895 121.755 119.914 -0.091 0.000 2.407 304 V HA -0.181 3.941 4.120 0.002 0.000 0.248 304 V C 3.012 179.017 176.094 -0.150 0.000 1.055 304 V CA 3.146 65.314 62.300 -0.221 0.000 1.049 304 V CB -0.457 31.036 31.823 -0.549 0.000 0.662 304 V HN 1.095 nan 8.190 nan 0.000 0.455 305 S N -0.234 115.442 115.700 -0.039 0.000 2.474 305 S HA -0.126 4.346 4.470 0.002 0.000 0.235 305 S C 1.415 176.079 174.600 0.107 0.000 0.997 305 S CA 1.233 59.493 58.200 0.100 0.000 0.949 305 S CB -0.318 63.033 63.200 0.253 0.000 0.766 305 S HN 0.755 nan 8.310 nan 0.000 0.517 306 E N 0.360 120.605 120.200 0.075 0.000 2.499 306 E HA 0.359 4.711 4.350 0.002 0.000 0.199 306 E C 0.878 177.495 176.600 0.029 0.000 1.016 306 E CA 0.080 56.519 56.400 0.065 0.000 0.933 306 E CB 0.302 30.040 29.700 0.063 0.000 1.050 306 E HN 0.651 nan 8.360 nan 0.000 0.462 307 G N 1.035 109.840 108.800 0.008 0.000 2.157 307 G HA2 -0.283 3.679 3.960 0.002 0.000 0.248 307 G HA3 -0.283 3.679 3.960 0.002 0.000 0.248 307 G C 0.441 175.328 174.900 -0.022 0.000 0.979 307 G CA 0.592 45.688 45.100 -0.006 0.000 0.650 307 G HN 0.333 nan 8.290 nan 0.000 0.529 308 S N -1.391 114.291 115.700 -0.031 0.000 2.816 308 S HA 0.971 5.442 4.470 0.002 0.000 0.253 308 S C 0.560 175.114 174.600 -0.077 0.000 1.055 308 S CA 0.764 58.937 58.200 -0.045 0.000 1.032 308 S CB 1.596 64.777 63.200 -0.031 0.000 1.270 308 S HN 1.978 nan 8.310 nan 0.000 0.587 309 G N -0.173 108.571 108.800 -0.093 0.000 2.430 309 G HA2 0.401 4.362 3.960 0.002 0.000 0.300 309 G HA3 0.401 4.362 3.960 0.002 0.000 0.300 309 G C -2.807 172.013 174.900 -0.134 0.000 1.330 309 G CA -0.463 44.566 45.100 -0.117 0.000 0.813 309 G HN 0.370 nan 8.290 nan 0.000 0.487 310 P HA 0.021 nan 4.420 nan 0.000 0.225 310 P C 1.838 179.096 177.300 -0.070 0.000 1.148 310 P CA 1.526 64.583 63.100 -0.071 0.000 0.779 310 P CB 0.096 31.747 31.700 -0.081 0.000 0.780 311 A N 0.741 123.501 122.820 -0.100 0.000 1.978 311 A HA -0.229 4.093 4.320 0.002 0.000 0.220 311 A C 2.376 179.898 177.584 -0.105 0.000 1.170 311 A CA 1.772 53.760 52.037 -0.083 0.000 0.636 311 A CB -1.326 17.629 19.000 -0.076 0.000 0.810 311 A HN 0.254 nan 8.150 nan 0.000 0.448 312 E N -0.165 119.940 120.200 -0.158 0.000 2.077 312 E HA -0.176 4.176 4.350 0.002 0.000 0.193 312 E C 1.783 178.157 176.600 -0.377 0.000 0.989 312 E CA 1.347 57.630 56.400 -0.194 0.000 0.800 312 E CB -0.226 29.363 29.700 -0.185 0.000 0.746 312 E HN 0.689 nan 8.360 nan 0.000 0.452 313 I N 0.821 121.001 120.570 -0.650 0.000 2.252 313 I HA -0.215 3.957 4.170 0.002 0.000 0.245 313 I C 2.552 178.422 176.117 -0.411 0.000 1.102 313 I CA 0.986 61.710 61.300 -0.961 0.000 1.385 313 I CB -0.294 36.826 38.000 -1.467 0.000 1.064 313 I HN 0.174 nan 8.210 nan 0.000 0.414 314 A N 0.663 123.396 122.820 -0.145 0.000 1.972 314 A HA -0.133 4.188 4.320 0.002 0.000 0.219 314 A C 2.465 180.053 177.584 0.006 0.000 1.169 314 A CA 1.802 53.854 52.037 0.025 0.000 0.635 314 A CB -0.729 18.323 19.000 0.087 0.000 0.810 314 A HN 0.437 nan 8.150 nan 0.000 0.446 315 A N -1.163 121.649 122.820 -0.014 0.000 2.066 315 A HA 0.022 4.344 4.320 0.002 0.000 0.218 315 A C 1.171 178.793 177.584 0.064 0.000 1.157 315 A CA 1.434 53.483 52.037 0.020 0.000 0.670 315 A CB -0.181 18.826 19.000 0.011 0.000 0.804 315 A HN 0.453 nan 8.150 nan 0.000 0.453 316 N N -0.544 118.222 118.700 0.109 0.000 2.687 316 N HA 0.232 4.973 4.740 0.002 0.000 0.275 316 N C -3.245 172.464 175.510 0.333 0.000 1.789 316 N CA -1.748 51.428 53.050 0.211 0.000 0.806 316 N CB 1.218 39.873 38.487 0.281 0.000 1.256 316 N HN 0.087 nan 8.380 nan 0.000 0.500 317 P HA 0.109 nan 4.420 nan 0.000 0.274 317 P C -0.034 177.433 177.300 0.278 0.000 1.237 317 P CA -0.323 62.924 63.100 0.246 0.000 0.793 317 P CB 1.198 32.985 31.700 0.144 0.000 0.977 318 V N 2.399 122.539 119.914 0.377 0.000 2.557 318 V HA -0.097 4.024 4.120 0.002 0.000 0.301 318 V C 1.369 177.527 176.094 0.108 0.000 1.026 318 V CA 0.504 62.915 62.300 0.185 0.000 1.137 318 V CB -0.971 30.937 31.823 0.142 0.000 0.917 318 V HN 0.583 nan 8.190 nan 0.000 0.484 319 N N 4.001 122.727 118.700 0.043 0.000 3.050 319 N HA 0.477 5.218 4.740 0.002 0.000 0.289 319 N C -0.375 175.134 175.510 -0.003 0.000 1.209 319 N CA 0.465 53.530 53.050 0.024 0.000 1.154 319 N CB 0.009 38.501 38.487 0.007 0.000 1.444 319 N HN 0.916 nan 8.380 nan 0.000 0.529 320 A N 0.343 123.166 122.820 0.004 0.000 2.605 320 A HA 0.663 4.985 4.320 0.002 0.000 0.294 320 A C -0.740 176.841 177.584 -0.005 0.000 1.062 320 A CA -0.759 51.266 52.037 -0.021 0.000 0.682 320 A CB 0.876 19.841 19.000 -0.058 0.000 1.278 320 A HN 0.292 nan 8.150 nan 0.000 0.410 321 S N 0.375 116.069 115.700 -0.010 0.000 2.747 321 S HA 0.639 5.110 4.470 0.002 0.000 0.300 321 S C 0.397 174.990 174.600 -0.011 0.000 1.121 321 S CA -0.332 57.870 58.200 0.005 0.000 0.995 321 S CB 0.824 64.031 63.200 0.012 0.000 1.113 321 S HN 1.079 nan 8.310 nan 0.000 0.547 322 N N 0.370 119.073 118.700 0.005 0.000 2.754 322 N HA -0.127 4.615 4.740 0.002 0.000 0.248 322 N C -1.368 174.128 175.510 -0.024 0.000 1.093 322 N CA 0.401 53.451 53.050 0.001 0.000 0.699 322 N CB -1.142 37.343 38.487 -0.004 0.000 1.016 322 N HN 0.387 nan 8.380 nan 0.000 0.552 323 I N 0.629 121.177 120.570 -0.037 0.000 2.441 323 I HA 0.410 4.581 4.170 0.002 0.000 0.295 323 I C 0.894 176.940 176.117 -0.119 0.000 0.994 323 I CA -0.287 60.935 61.300 -0.130 0.000 1.144 323 I CB 1.466 39.340 38.000 -0.210 0.000 1.314 323 I HN 0.034 nan 8.210 nan 0.000 0.445 324 M N 5.477 124.989 119.600 -0.146 0.000 2.664 324 M HA 0.493 4.975 4.480 0.002 0.000 0.314 324 M C -1.465 174.708 176.300 -0.211 0.000 1.200 324 M CA -0.788 54.499 55.300 -0.021 0.000 0.916 324 M CB 2.156 34.848 32.600 0.154 0.000 1.717 324 M HN 0.216 nan 8.290 nan 0.000 0.470 325 Y N 0.100 120.517 120.300 0.195 0.000 2.393 325 Y HA 0.673 5.224 4.550 0.002 0.000 0.341 325 Y C 0.142 176.209 175.900 0.278 0.000 0.988 325 Y CA -1.032 57.164 58.100 0.160 0.000 1.078 325 Y CB 1.671 40.108 38.460 -0.038 0.000 1.203 325 Y HN 0.734 nan 8.280 nan 0.000 0.453 326 A N 3.342 126.395 122.820 0.388 0.000 2.327 326 A HA 0.617 4.938 4.320 0.002 0.000 0.283 326 A C -1.522 176.329 177.584 0.445 0.000 1.127 326 A CA -0.219 52.059 52.037 0.401 0.000 0.810 326 A CB 0.145 19.309 19.000 0.273 0.000 1.066 326 A HN 0.597 nan 8.150 nan 0.000 0.492 327 F N 1.667 121.834 119.950 0.361 0.000 2.556 327 F HA 0.542 5.070 4.527 0.002 0.000 0.314 327 F C -0.436 175.707 175.800 0.571 0.000 1.106 327 F CA -0.508 57.709 58.000 0.363 0.000 0.911 327 F CB 1.647 40.861 39.000 0.358 0.000 1.190 327 F HN 0.713 nan 8.300 nan 0.000 0.448 328 H N 5.997 124.840 119.070 -0.378 0.000 2.538 328 H HA 0.620 5.178 4.556 0.002 0.000 0.353 328 H C -1.330 173.705 175.328 -0.488 0.000 1.109 328 H CA -0.887 54.960 56.048 -0.336 0.000 1.192 328 H CB 2.225 31.945 29.762 -0.071 0.000 1.555 328 H HN 0.560 nan 8.280 nan 0.000 0.518 329 F N 0.054 119.791 119.950 -0.354 0.000 2.645 329 F HA 0.529 5.057 4.527 0.002 0.000 0.310 329 F C -2.138 173.371 175.800 -0.485 0.000 1.102 329 F CA -1.208 56.656 58.000 -0.225 0.000 0.952 329 F CB 1.313 40.100 39.000 -0.356 0.000 1.326 329 F HN 0.327 nan 8.300 nan 0.000 0.456 330 Y N 1.358 121.539 120.300 -0.198 0.000 2.332 330 Y HA 0.602 5.153 4.550 0.002 0.000 0.326 330 Y C 0.818 176.583 175.900 -0.226 0.000 0.978 330 Y CA -0.646 57.258 58.100 -0.326 0.000 1.205 330 Y CB 2.125 40.321 38.460 -0.441 0.000 1.131 330 Y HN 0.976 nan 8.280 nan 0.000 0.462 331 A N 2.587 125.425 122.820 0.030 0.000 2.019 331 A HA -0.085 4.237 4.320 0.002 0.000 0.219 331 A C 2.161 179.765 177.584 0.033 0.000 1.164 331 A CA 1.869 53.967 52.037 0.102 0.000 0.644 331 A CB -0.516 18.557 19.000 0.122 0.000 0.805 331 A HN 0.838 nan 8.150 nan 0.000 0.449 332 A N -1.160 121.625 122.820 -0.058 0.000 2.066 332 A HA 0.102 4.423 4.320 0.002 0.000 0.218 332 A C 2.218 179.777 177.584 -0.041 0.000 1.157 332 A CA 1.759 53.751 52.037 -0.074 0.000 0.670 332 A CB -0.280 18.640 19.000 -0.132 0.000 0.804 332 A HN 0.420 nan 8.150 nan 0.000 0.453 333 S N -1.209 114.447 115.700 -0.074 0.000 2.527 333 S HA 0.131 4.603 4.470 0.002 0.000 0.227 333 S C 0.039 174.690 174.600 0.085 0.000 1.059 333 S CA -0.168 58.016 58.200 -0.028 0.000 0.919 333 S CB -0.013 63.134 63.200 -0.088 0.000 0.805 333 S HN 0.636 nan 8.310 nan 0.000 0.500 334 H N 2.292 121.317 119.070 -0.076 0.000 2.623 334 H HA 0.529 5.087 4.556 0.002 0.000 0.299 334 H C 0.483 175.868 175.328 0.095 0.000 1.052 334 H CA -0.593 55.303 56.048 -0.254 0.000 1.231 334 H CB 0.470 29.840 29.762 -0.654 0.000 1.389 334 H HN 0.086 nan 8.280 nan 0.000 0.469 335 R N 1.609 122.262 120.500 0.255 0.000 2.641 335 R HA 0.155 4.496 4.340 0.002 0.000 0.197 335 R C 0.802 177.204 176.300 0.169 0.000 1.408 335 R CA -0.627 55.587 56.100 0.190 0.000 1.040 335 R CB -0.282 30.093 30.300 0.126 0.000 2.279 335 R HN 0.361 nan 8.270 nan 0.000 0.520 336 D N 1.016 121.464 120.400 0.079 0.000 2.144 336 D HA -0.137 4.504 4.640 0.002 0.000 0.199 336 D C 1.517 177.842 176.300 0.042 0.000 0.984 336 D CA 1.649 55.655 54.000 0.010 0.000 0.834 336 D CB -0.451 40.342 40.800 -0.011 0.000 0.955 336 D HN 0.602 nan 8.370 nan 0.000 0.465 337 N N -0.914 117.853 118.700 0.111 0.000 2.166 337 N HA -0.218 4.523 4.740 0.002 0.000 0.186 337 N C 1.638 177.194 175.510 0.076 0.000 1.019 337 N CA 0.825 53.918 53.050 0.071 0.000 0.856 337 N CB -0.499 38.026 38.487 0.065 0.000 0.993 337 N HN 0.239 nan 8.380 nan 0.000 0.426 338 Y N 0.251 120.615 120.300 0.107 0.000 2.184 338 Y HA -0.029 4.522 4.550 0.002 0.000 0.290 338 Y C 2.387 178.377 175.900 0.150 0.000 1.129 338 Y CA 0.475 58.731 58.100 0.260 0.000 1.144 338 Y CB -0.259 38.485 38.460 0.472 0.000 0.995 338 Y HN 0.076 nan 8.280 nan 0.000 0.513 339 L N 0.606 121.902 121.223 0.121 0.000 2.012 339 L HA -0.271 4.071 4.340 0.002 0.000 0.210 339 L C 1.797 178.542 176.870 -0.207 0.000 1.073 339 L CA 1.855 56.525 54.840 -0.284 0.000 0.748 339 L CB -0.733 40.968 42.059 -0.597 0.000 0.891 339 L HN 0.160 nan 8.230 nan 0.000 0.431 340 N N -0.032 118.580 118.700 -0.146 0.000 2.188 340 N HA -0.115 4.626 4.740 0.002 0.000 0.184 340 N C 1.820 177.220 175.510 -0.184 0.000 1.018 340 N CA 1.439 54.400 53.050 -0.149 0.000 0.858 340 N CB -0.467 37.955 38.487 -0.108 0.000 0.989 340 N HN 0.538 nan 8.380 nan 0.000 0.426 341 A N 1.017 123.716 122.820 -0.202 0.000 1.902 341 A HA -0.080 4.242 4.320 0.002 0.000 0.217 341 A C 2.205 179.544 177.584 -0.410 0.000 1.181 341 A CA 0.881 52.748 52.037 -0.282 0.000 0.623 341 A CB -0.662 18.165 19.000 -0.289 0.000 0.818 341 A HN 0.226 nan 8.150 nan 0.000 0.443 342 L N 0.052 120.966 121.223 -0.513 0.000 2.046 342 L HA -0.139 4.203 4.340 0.002 0.000 0.208 342 L C 2.424 179.109 176.870 -0.308 0.000 1.077 342 L CA 2.482 56.998 54.840 -0.540 0.000 0.747 342 L CB -0.702 41.111 42.059 -0.411 0.000 0.896 342 L HN 0.491 nan 8.230 nan 0.000 0.432 343 R N -0.470 119.882 120.500 -0.245 0.000 2.070 343 R HA -0.228 4.114 4.340 0.002 0.000 0.233 343 R C 2.349 178.515 176.300 -0.223 0.000 1.137 343 R CA 1.899 57.881 56.100 -0.197 0.000 0.945 343 R CB -0.440 29.760 30.300 -0.167 0.000 0.845 343 R HN 0.607 nan 8.270 nan 0.000 0.430 344 E N -0.160 119.897 120.200 -0.238 0.000 2.049 344 E HA -0.248 4.104 4.350 0.002 0.000 0.198 344 E C 1.799 178.180 176.600 -0.364 0.000 1.007 344 E CA 1.525 57.774 56.400 -0.252 0.000 0.809 344 E CB -0.183 29.382 29.700 -0.224 0.000 0.749 344 E HN 0.501 nan 8.360 nan 0.000 0.450 345 A N 0.880 123.437 122.820 -0.438 0.000 1.908 345 A HA -0.221 4.100 4.320 0.002 0.000 0.218 345 A C 2.333 179.450 177.584 -0.778 0.000 1.181 345 A CA 2.298 53.887 52.037 -0.746 0.000 0.627 345 A CB -0.850 17.866 19.000 -0.473 0.000 0.818 345 A HN 0.475 nan 8.150 nan 0.000 0.445 346 S N -0.486 114.971 115.700 -0.406 0.000 2.474 346 S HA -0.096 4.376 4.470 0.002 0.000 0.235 346 S C 1.265 175.724 174.600 -0.235 0.000 0.997 346 S CA 1.250 59.298 58.200 -0.254 0.000 0.949 346 S CB -0.224 62.891 63.200 -0.142 0.000 0.766 346 S HN 0.557 nan 8.310 nan 0.000 0.517 347 E N 0.819 120.856 120.200 -0.271 0.000 2.442 347 E HA 0.250 4.602 4.350 0.002 0.000 0.195 347 E C 1.622 178.088 176.600 -0.223 0.000 1.030 347 E CA 0.243 56.523 56.400 -0.201 0.000 0.869 347 E CB -0.013 29.588 29.700 -0.165 0.000 0.857 347 E HN 0.584 nan 8.360 nan 0.000 0.505 348 L N -0.715 120.270 121.223 -0.397 0.000 2.425 348 L HA 0.173 4.514 4.340 0.002 0.000 0.215 348 L C 0.265 177.029 176.870 -0.176 0.000 1.065 348 L CA 0.225 54.856 54.840 -0.349 0.000 0.842 348 L CB 0.273 42.033 42.059 -0.498 0.000 1.033 348 L HN -0.021 nan 8.230 nan 0.000 0.474 349 F N -3.841 116.096 119.950 -0.021 0.000 2.807 349 F HA 0.590 5.119 4.527 0.003 0.000 0.316 349 F C -3.202 172.664 175.800 0.111 0.000 1.162 349 F CA -3.036 54.999 58.000 0.058 0.000 0.910 349 F CB -0.167 38.863 39.000 0.050 0.000 1.314 349 F HN -0.343 nan 8.300 nan 0.000 0.454 350 P HA 0.378 nan 4.420 nan 0.000 0.276 350 P C -0.964 176.618 177.300 0.469 0.000 1.235 350 P CA -0.215 63.088 63.100 0.337 0.000 0.772 350 P CB 1.354 33.207 31.700 0.256 0.000 0.871 351 V N 4.540 124.657 119.914 0.338 0.000 2.680 351 V HA 0.501 4.622 4.120 0.002 0.000 0.309 351 V C -0.591 175.713 176.094 0.350 0.000 1.052 351 V CA -0.520 62.010 62.300 0.382 0.000 0.908 351 V CB 1.660 33.651 31.823 0.280 0.000 1.001 351 V HN 0.407 nan 8.190 nan 0.000 0.431 352 F N 3.051 123.177 119.950 0.294 0.000 2.518 352 F HA 0.602 5.130 4.527 0.003 0.000 0.323 352 F C -0.114 175.911 175.800 0.374 0.000 1.129 352 F CA -0.668 57.501 58.000 0.280 0.000 0.920 352 F CB 1.959 41.087 39.000 0.213 0.000 1.160 352 F HN 0.245 nan 8.300 nan 0.000 0.440 353 V N 5.314 125.416 119.914 0.313 0.000 2.313 353 V HA 0.038 4.160 4.120 0.002 0.000 0.252 353 V C 0.973 177.433 176.094 0.610 0.000 1.112 353 V CA 0.576 63.172 62.300 0.492 0.000 0.984 353 V CB 0.101 32.171 31.823 0.411 0.000 1.157 353 V HN 0.963 nan 8.190 nan 0.000 0.493 354 T N 0.435 115.391 114.554 0.670 0.000 3.085 354 T HA 0.081 4.433 4.350 0.002 0.000 0.263 354 T C 0.483 175.294 174.700 0.184 0.000 1.127 354 T CA 0.379 62.804 62.100 0.541 0.000 1.103 354 T CB 0.323 69.484 68.868 0.488 0.000 0.921 354 T HN 0.622 nan 8.240 nan 0.000 0.510 355 E N -0.035 120.063 120.200 -0.170 0.000 2.343 355 E HA 0.495 4.846 4.350 0.002 0.000 0.288 355 E C -1.721 174.578 176.600 -0.502 0.000 0.907 355 E CA -1.044 55.082 56.400 -0.456 0.000 0.792 355 E CB 1.429 30.511 29.700 -1.029 0.000 1.275 355 E HN 0.366 nan 8.360 nan 0.000 0.402 356 F N 1.297 120.846 119.950 -0.669 0.000 2.662 356 F HA 0.911 5.439 4.527 0.002 0.000 0.312 356 F C -0.633 174.568 175.800 -0.999 0.000 1.113 356 F CA -0.551 56.708 58.000 -1.235 0.000 0.951 356 F CB 1.362 39.309 39.000 -1.755 0.000 1.344 356 F HN 0.397 nan 8.300 nan 0.000 0.462 357 G N -0.600 107.446 108.800 -1.257 0.000 2.680 357 G HA2 0.477 4.438 3.960 0.002 0.000 0.290 357 G HA3 0.477 4.438 3.960 0.002 0.000 0.290 357 G C -0.324 174.377 174.900 -0.332 0.000 1.355 357 G CA -0.388 44.306 45.100 -0.677 0.000 0.903 357 G HN 1.122 nan 8.290 nan 0.000 0.474 358 T N -2.608 111.791 114.554 -0.258 0.000 3.060 358 T HA 0.184 4.536 4.350 0.002 0.000 0.249 358 T C 0.831 175.358 174.700 -0.288 0.000 1.079 358 T CA 0.773 62.692 62.100 -0.302 0.000 1.013 358 T CB 0.056 68.616 68.868 -0.513 0.000 0.975 358 T HN 0.602 nan 8.240 nan 0.000 0.518 359 E N 2.426 122.520 120.200 -0.176 0.000 3.362 359 E HA 0.319 4.671 4.350 0.002 0.000 0.253 359 E C 0.327 176.856 176.600 -0.118 0.000 0.962 359 E CA -0.395 55.899 56.400 -0.177 0.000 1.399 359 E CB -0.331 29.268 29.700 -0.170 0.000 1.668 359 E HN 0.249 nan 8.360 nan 0.000 0.563 360 T N -2.112 112.326 114.554 -0.193 0.000 2.788 360 T HA 0.133 4.485 4.350 0.002 0.000 0.280 360 T C 1.321 175.771 174.700 -0.417 0.000 0.984 360 T CA 0.071 62.010 62.100 -0.270 0.000 0.972 360 T CB -0.170 68.474 68.868 -0.374 0.000 1.039 360 T HN 0.509 nan 8.240 nan 0.000 0.530 361 Y N -0.539 119.498 120.300 -0.438 0.000 2.556 361 Y HA 0.010 4.562 4.550 0.002 0.000 0.290 361 Y C 2.236 177.699 175.900 -0.729 0.000 1.149 361 Y CA 0.920 58.616 58.100 -0.673 0.000 1.329 361 Y CB -1.692 36.519 38.460 -0.414 0.000 0.975 361 Y HN 0.733 nan 8.280 nan 0.000 0.561 362 T N -3.721 110.288 114.554 -0.908 0.000 3.113 362 T HA 0.340 4.691 4.350 0.002 0.000 0.256 362 T C 1.751 176.190 174.700 -0.434 0.000 1.131 362 T CA 0.426 62.166 62.100 -0.599 0.000 1.074 362 T CB -0.522 68.020 68.868 -0.543 0.000 0.944 362 T HN 0.888 nan 8.240 nan 0.000 0.516 363 G N 0.596 109.097 108.800 -0.499 0.000 2.148 363 G HA2 -0.196 3.766 3.960 0.002 0.000 0.254 363 G HA3 -0.196 3.766 3.960 0.002 0.000 0.254 363 G C -0.280 174.531 174.900 -0.148 0.000 0.981 363 G CA 0.237 45.226 45.100 -0.184 0.000 0.670 363 G HN 0.734 nan 8.290 nan 0.000 0.528 364 D N -1.173 119.097 120.400 -0.216 0.000 2.592 364 D HA 0.719 5.360 4.640 0.002 0.000 0.263 364 D C 0.625 176.817 176.300 -0.180 0.000 1.132 364 D CA 1.283 55.181 54.000 -0.170 0.000 0.996 364 D CB 1.347 42.065 40.800 -0.137 0.000 1.442 364 D HN 1.422 nan 8.370 nan 0.000 0.486 365 G N -0.412 108.308 108.800 -0.133 0.000 2.549 365 G HA2 0.448 4.409 3.960 0.002 0.000 0.404 365 G HA3 0.448 4.409 3.960 0.002 0.000 0.404 365 G C -0.566 174.248 174.900 -0.144 0.000 1.292 365 G CA -0.105 44.913 45.100 -0.136 0.000 0.935 365 G HN 0.825 nan 8.290 nan 0.000 0.512 366 A N 0.096 122.827 122.820 -0.148 0.000 2.425 366 A HA 0.588 4.910 4.320 0.002 0.000 0.249 366 A C 0.683 178.109 177.584 -0.264 0.000 1.084 366 A CA -0.069 51.863 52.037 -0.174 0.000 0.781 366 A CB 0.070 18.986 19.000 -0.139 0.000 1.019 366 A HN 0.785 nan 8.150 nan 0.000 0.490 367 N N 1.405 119.868 118.700 -0.396 0.000 2.525 367 N HA 0.135 4.877 4.740 0.002 0.000 0.271 367 N C -0.999 174.124 175.510 -0.645 0.000 1.194 367 N CA 0.157 52.786 53.050 -0.701 0.000 0.964 367 N CB 1.136 38.805 38.487 -1.365 0.000 1.126 367 N HN 0.645 nan 8.380 nan 0.000 0.452 368 D N 2.022 122.075 120.400 -0.578 0.000 2.456 368 D HA 0.189 4.830 4.640 0.002 0.000 0.287 368 D C 0.390 176.504 176.300 -0.309 0.000 1.186 368 D CA -0.502 53.290 54.000 -0.346 0.000 0.916 368 D CB -0.319 40.383 40.800 -0.164 0.000 1.029 368 D HN 0.364 nan 8.370 nan 0.000 0.498 369 F N 0.582 120.416 119.950 -0.194 0.000 2.293 369 F HA -0.137 4.392 4.527 0.003 0.000 0.300 369 F C 2.468 178.257 175.800 -0.019 0.000 1.086 369 F CA 0.412 58.260 58.000 -0.254 0.000 1.375 369 F CB 0.305 39.171 39.000 -0.222 0.000 1.045 369 F HN 0.240 nan 8.300 nan 0.000 0.516 370 Q N -0.308 119.590 119.800 0.163 0.000 2.079 370 Q HA -0.221 4.120 4.340 0.002 0.000 0.200 370 Q C 2.254 178.326 176.000 0.121 0.000 0.974 370 Q CA 1.417 57.303 55.803 0.140 0.000 0.840 370 Q CB -0.516 28.275 28.738 0.088 0.000 0.898 370 Q HN 0.422 nan 8.270 nan 0.000 0.430 371 M N 0.568 120.224 119.600 0.092 0.000 2.132 371 M HA -0.036 4.445 4.480 0.002 0.000 0.263 371 M C 1.974 178.416 176.300 0.236 0.000 1.065 371 M CA 1.685 57.058 55.300 0.121 0.000 1.122 371 M CB -0.492 32.180 32.600 0.121 0.000 1.365 371 M HN 0.134 nan 8.290 nan 0.000 0.411 372 A N -0.217 122.733 122.820 0.217 0.000 1.940 372 A HA -0.190 4.132 4.320 0.002 0.000 0.219 372 A C 1.865 179.695 177.584 0.409 0.000 1.176 372 A CA 2.169 54.383 52.037 0.296 0.000 0.631 372 A CB -1.120 17.868 19.000 -0.019 0.000 0.814 372 A HN 0.563 nan 8.150 nan 0.000 0.446 373 D N -0.535 120.097 120.400 0.387 0.000 2.178 373 D HA -0.105 4.537 4.640 0.002 0.000 0.201 373 D C 2.183 178.590 176.300 0.178 0.000 0.980 373 D CA 0.968 55.171 54.000 0.338 0.000 0.842 373 D CB -0.299 40.675 40.800 0.290 0.000 0.948 373 D HN 0.487 nan 8.370 nan 0.000 0.472 374 R N -0.527 120.039 120.500 0.110 0.000 2.081 374 R HA -0.122 4.219 4.340 0.002 0.000 0.235 374 R C 2.253 178.501 176.300 -0.086 0.000 1.131 374 R CA 0.876 56.963 56.100 -0.022 0.000 0.960 374 R CB -0.379 29.855 30.300 -0.109 0.000 0.856 374 R HN 0.302 nan 8.270 nan 0.000 0.436 375 Y N 0.700 120.940 120.300 -0.101 0.000 2.181 375 Y HA -0.174 4.378 4.550 0.002 0.000 0.288 375 Y C 2.356 178.181 175.900 -0.125 0.000 1.146 375 Y CA 0.941 58.908 58.100 -0.222 0.000 1.164 375 Y CB -0.117 38.049 38.460 -0.490 0.000 0.982 375 Y HN -0.020 nan 8.280 nan 0.000 0.515 376 I N 0.157 120.797 120.570 0.116 0.000 2.208 376 I HA -0.305 3.867 4.170 0.002 0.000 0.245 376 I C 1.662 177.832 176.117 0.089 0.000 1.097 376 I CA 1.664 63.005 61.300 0.069 0.000 1.363 376 I CB -1.001 37.062 38.000 0.104 0.000 1.051 376 I HN 0.281 nan 8.210 nan 0.000 0.413 377 D N 0.572 121.010 120.400 0.064 0.000 2.117 377 D HA -0.160 4.481 4.640 0.002 0.000 0.198 377 D C 2.136 178.446 176.300 0.016 0.000 0.982 377 D CA 0.831 54.854 54.000 0.038 0.000 0.828 377 D CB -0.351 40.460 40.800 0.019 0.000 0.967 377 D HN 0.197 nan 8.370 nan 0.000 0.464 378 L N 0.348 121.562 121.223 -0.015 0.000 2.017 378 L HA -0.107 4.234 4.340 0.002 0.000 0.208 378 L C 2.193 179.067 176.870 0.007 0.000 1.073 378 L CA 1.603 56.422 54.840 -0.036 0.000 0.745 378 L CB -0.479 41.522 42.059 -0.096 0.000 0.894 378 L HN -0.036 nan 8.230 nan 0.000 0.432 379 M N -1.023 118.609 119.600 0.054 0.000 2.175 379 M HA -0.144 4.337 4.480 0.002 0.000 0.264 379 M C 2.273 178.635 176.300 0.102 0.000 1.063 379 M CA 1.563 56.927 55.300 0.108 0.000 1.119 379 M CB -0.574 32.156 32.600 0.215 0.000 1.377 379 M HN 0.470 nan 8.290 nan 0.000 0.415 380 A N 0.181 123.065 122.820 0.108 0.000 1.902 380 A HA -0.209 4.113 4.320 0.002 0.000 0.217 380 A C 2.027 179.629 177.584 0.031 0.000 1.181 380 A CA 1.896 53.980 52.037 0.078 0.000 0.623 380 A CB -0.761 18.288 19.000 0.082 0.000 0.818 380 A HN 0.565 nan 8.150 nan 0.000 0.443 381 E N -0.671 119.540 120.200 0.019 0.000 2.077 381 E HA -0.187 4.164 4.350 0.002 0.000 0.193 381 E C 1.569 178.162 176.600 -0.011 0.000 0.989 381 E CA 0.855 57.254 56.400 -0.002 0.000 0.800 381 E CB -0.015 29.677 29.700 -0.013 0.000 0.746 381 E HN 0.335 nan 8.360 nan 0.000 0.452 382 R N 0.412 120.905 120.500 -0.011 0.000 2.334 382 R HA 0.109 4.450 4.340 0.002 0.000 0.216 382 R C 0.167 176.456 176.300 -0.018 0.000 0.905 382 R CA 0.051 56.139 56.100 -0.022 0.000 1.064 382 R CB 0.122 30.402 30.300 -0.033 0.000 1.046 382 R HN 0.150 nan 8.270 nan 0.000 0.508 383 K N 1.000 121.391 120.400 -0.014 0.000 3.077 383 K HA -0.170 4.151 4.320 0.002 0.000 0.264 383 K C -0.440 176.132 176.600 -0.046 0.000 1.008 383 K CA 0.577 56.843 56.287 -0.034 0.000 0.740 383 K CB -1.660 30.810 32.500 -0.050 0.000 1.273 383 K HN 0.243 nan 8.250 nan 0.000 0.477 384 I N 1.256 121.813 120.570 -0.020 0.000 2.379 384 I HA 0.063 4.235 4.170 0.002 0.000 0.290 384 I C 1.486 177.514 176.117 -0.147 0.000 1.063 384 I CA 0.003 61.278 61.300 -0.043 0.000 1.351 384 I CB 0.907 38.928 38.000 0.036 0.000 1.410 384 I HN 0.205 nan 8.210 nan 0.000 0.505 385 G N 7.372 115.903 108.800 -0.448 0.000 2.594 385 G HA2 0.268 4.230 3.960 0.002 0.000 0.243 385 G HA3 0.268 4.230 3.960 0.002 0.000 0.243 385 G C -0.928 173.345 174.900 -1.045 0.000 1.229 385 G CA -0.379 44.201 45.100 -0.866 0.000 0.843 385 G HN 0.829 nan 8.290 nan 0.000 0.578 386 W N -0.254 120.715 121.300 -0.551 0.000 3.213 386 W HA 0.586 5.247 4.660 0.002 0.000 0.318 386 W C -1.168 175.546 176.519 0.326 0.000 1.248 386 W CA -1.039 56.264 57.345 -0.070 0.000 1.187 386 W CB 0.984 30.477 29.460 0.054 0.000 1.403 386 W HN 0.789 nan 8.180 nan 0.000 0.556 387 T N 0.012 115.066 114.554 0.834 0.000 2.890 387 T HA 0.324 4.675 4.350 0.002 0.000 0.295 387 T C -0.752 174.217 174.700 0.449 0.000 0.993 387 T CA -0.804 61.670 62.100 0.623 0.000 0.979 387 T CB 2.472 71.603 68.868 0.437 0.000 0.967 387 T HN 0.495 nan 8.240 nan 0.000 0.441 388 K N 2.810 123.386 120.400 0.293 0.000 2.270 388 K HA 0.140 4.462 4.320 0.002 0.000 0.276 388 K C -0.525 176.002 176.600 -0.122 0.000 1.023 388 K CA -0.815 55.255 56.287 -0.361 0.000 0.955 388 K CB 0.752 32.982 32.500 -0.449 0.000 0.975 388 K HN 0.751 nan 8.250 nan 0.000 0.471 389 W N 6.112 127.136 121.300 -0.460 0.000 2.388 389 W HA 0.063 4.725 4.660 0.002 0.000 0.308 389 W C -0.776 175.581 176.519 -0.270 0.000 1.263 389 W CA -0.131 57.035 57.345 -0.299 0.000 1.286 389 W CB 0.227 29.522 29.460 -0.274 0.000 1.294 389 W HN 0.817 nan 8.180 nan 0.000 0.493 390 N N 3.384 121.814 118.700 -0.450 0.000 2.927 390 N HA 0.155 4.897 4.740 0.002 0.000 0.248 390 N C -1.975 173.322 175.510 -0.355 0.000 1.443 390 N CA -0.835 51.864 53.050 -0.585 0.000 0.870 390 N CB 0.817 38.421 38.487 -1.472 0.000 1.444 390 N HN 0.229 nan 8.380 nan 0.000 0.519 391 Y N 1.154 121.215 120.300 -0.398 0.000 2.821 391 Y HA 0.543 5.094 4.550 0.002 0.000 0.331 391 Y C -0.435 175.346 175.900 -0.199 0.000 1.251 391 Y CA 0.022 57.933 58.100 -0.315 0.000 1.494 391 Y CB -0.473 37.824 38.460 -0.272 0.000 1.493 391 Y HN 0.834 nan 8.280 nan 0.000 0.496 392 S N 0.653 116.165 115.700 -0.314 0.000 2.672 392 S HA 0.320 4.791 4.470 0.002 0.000 0.271 392 S C -0.767 173.783 174.600 -0.083 0.000 1.171 392 S CA -0.619 57.436 58.200 -0.241 0.000 0.817 392 S CB 1.399 64.195 63.200 -0.673 0.000 1.150 392 S HN 0.367 nan 8.310 nan 0.000 0.478 393 D N -0.019 120.366 120.400 -0.025 0.000 2.643 393 D HA 0.239 4.880 4.640 0.002 0.000 0.244 393 D C -0.110 176.220 176.300 0.051 0.000 1.257 393 D CA -0.247 53.811 54.000 0.097 0.000 0.831 393 D CB -0.468 40.445 40.800 0.187 0.000 1.043 393 D HN 0.506 nan 8.370 nan 0.000 0.488 394 D N 0.074 120.343 120.400 -0.219 0.000 2.390 394 D HA -0.067 4.575 4.640 0.002 0.000 0.236 394 D C 1.214 177.483 176.300 -0.052 0.000 1.189 394 D CA -0.247 53.669 54.000 -0.139 0.000 0.887 394 D CB 0.404 40.916 40.800 -0.480 0.000 1.198 394 D HN 0.176 nan 8.370 nan 0.000 0.444 395 F N 0.623 120.596 119.950 0.038 0.000 2.365 395 F HA 0.131 4.660 4.527 0.002 0.000 0.300 395 F C 0.995 176.790 175.800 -0.008 0.000 1.090 395 F CA 0.124 58.133 58.000 0.017 0.000 1.408 395 F CB -0.346 38.663 39.000 0.013 0.000 1.060 395 F HN -0.035 nan 8.300 nan 0.000 0.534 396 R N 1.351 121.464 120.500 -0.644 0.000 2.694 396 R HA 0.091 4.432 4.340 0.002 0.000 0.268 396 R C 1.810 177.999 176.300 -0.184 0.000 1.061 396 R CA 0.416 56.267 56.100 -0.416 0.000 1.133 396 R CB 0.716 30.714 30.300 -0.503 0.000 1.020 396 R HN 0.386 nan 8.270 nan 0.000 0.475 397 S N 0.761 116.392 115.700 -0.116 0.000 2.419 397 S HA -0.111 4.361 4.470 0.002 0.000 0.233 397 S C 1.863 176.408 174.600 -0.092 0.000 1.016 397 S CA 0.905 59.058 58.200 -0.078 0.000 0.974 397 S CB -0.147 63.006 63.200 -0.078 0.000 0.786 397 S HN 0.822 nan 8.310 nan 0.000 0.492 398 G N 1.240 109.971 108.800 -0.115 0.000 2.511 398 G HA2 0.376 4.337 3.960 0.002 0.000 0.217 398 G HA3 0.376 4.337 3.960 0.002 0.000 0.217 398 G C 0.510 175.295 174.900 -0.191 0.000 1.133 398 G CA 0.202 45.237 45.100 -0.108 0.000 0.792 398 G HN 0.840 nan 8.290 nan 0.000 0.539 399 A N 0.641 123.314 122.820 -0.245 0.000 2.454 399 A HA 0.442 4.764 4.320 0.002 0.000 0.260 399 A C 1.655 179.103 177.584 -0.227 0.000 1.106 399 A CA 0.192 52.044 52.037 -0.307 0.000 0.780 399 A CB 0.819 19.621 19.000 -0.329 0.000 1.044 399 A HN 0.792 nan 8.150 nan 0.000 0.498 400 V N 0.652 120.376 119.914 -0.317 0.000 2.809 400 V HA 0.089 4.211 4.120 0.002 0.000 0.256 400 V C 0.401 176.295 176.094 -0.333 0.000 1.080 400 V CA 0.809 62.918 62.300 -0.318 0.000 1.102 400 V CB -1.257 30.368 31.823 -0.331 0.000 0.705 400 V HN 0.489 nan 8.190 nan 0.000 0.475 401 F N 0.628 120.576 119.950 -0.004 0.000 2.458 401 F HA 0.671 5.200 4.527 0.002 0.000 0.330 401 F C 0.506 176.311 175.800 0.009 0.000 1.082 401 F CA -1.573 56.440 58.000 0.022 0.000 0.995 401 F CB 0.885 39.890 39.000 0.008 0.000 1.170 401 F HN -0.090 nan 8.300 nan 0.000 0.478 402 Q N 2.438 122.380 119.800 0.236 0.000 2.364 402 Q HA 0.178 4.519 4.340 0.002 0.000 0.267 402 Q C -2.324 173.753 176.000 0.128 0.000 0.999 402 Q CA -1.736 54.149 55.803 0.137 0.000 0.886 402 Q CB 0.271 29.068 28.738 0.098 0.000 1.243 402 Q HN 0.215 nan 8.270 nan 0.000 0.415 403 P HA -0.078 nan 4.420 nan 0.000 0.263 403 P C 0.651 178.006 177.300 0.090 0.000 1.175 403 P CA 1.372 64.548 63.100 0.127 0.000 0.761 403 P CB 0.312 32.091 31.700 0.132 0.000 0.794 404 G N 1.990 110.849 108.800 0.100 0.000 2.213 404 G HA2 -0.295 3.667 3.960 0.002 0.000 0.236 404 G HA3 -0.295 3.667 3.960 0.002 0.000 0.236 404 G C 1.256 176.160 174.900 0.007 0.000 0.991 404 G CA 0.520 45.655 45.100 0.058 0.000 0.629 404 G HN 0.459 nan 8.290 nan 0.000 0.517 405 T N 0.173 114.716 114.554 -0.018 0.000 2.746 405 T HA -0.157 4.194 4.350 0.002 0.000 0.267 405 T C 2.469 177.030 174.700 -0.232 0.000 1.039 405 T CA 1.942 63.934 62.100 -0.180 0.000 1.142 405 T CB -0.435 68.306 68.868 -0.211 0.000 0.866 405 T HN 0.635 nan 8.240 nan 0.000 0.444 406 C N 1.550 120.839 119.300 -0.019 0.000 2.446 406 C HA 0.186 4.648 4.460 0.002 0.000 0.277 406 C C 3.220 178.299 174.990 0.148 0.000 1.275 406 C CA 0.169 59.264 59.018 0.128 0.000 1.727 406 C CB -1.390 26.404 27.740 0.091 0.000 2.010 406 C HN 0.643 nan 8.230 nan 0.000 0.486 407 A N 0.336 123.245 122.820 0.147 0.000 1.972 407 A HA -0.128 4.194 4.320 0.002 0.000 0.219 407 A C 2.191 179.787 177.584 0.020 0.000 1.169 407 A CA 2.050 54.150 52.037 0.106 0.000 0.635 407 A CB -0.574 18.473 19.000 0.079 0.000 0.810 407 A HN 0.550 nan 8.150 nan 0.000 0.446 408 S N -1.505 114.164 115.700 -0.050 0.000 2.562 408 S HA 0.318 4.790 4.470 0.002 0.000 0.221 408 S C 1.375 175.878 174.600 -0.161 0.000 0.975 408 S CA 0.774 58.910 58.200 -0.107 0.000 0.918 408 S CB -0.109 63.004 63.200 -0.145 0.000 0.772 408 S HN 1.623 nan 8.310 nan 0.000 0.531 409 G N 1.109 109.812 108.800 -0.161 0.000 2.176 409 G HA2 0.095 4.057 3.960 0.002 0.000 0.252 409 G HA3 0.095 4.057 3.960 0.002 0.000 0.252 409 G C 0.561 175.117 174.900 -0.573 0.000 1.024 409 G CA 0.003 45.031 45.100 -0.119 0.000 0.755 409 G HN 1.241 nan 8.290 nan 0.000 0.507 410 G N -1.067 106.986 108.800 -1.245 0.000 2.447 410 G HA2 0.330 4.291 3.960 0.002 0.000 0.220 410 G HA3 0.330 4.291 3.960 0.002 0.000 0.220 410 G C -2.020 172.395 174.900 -0.808 0.000 1.261 410 G CA 0.192 44.215 45.100 -1.795 0.000 1.000 410 G HN 1.006 nan 8.290 nan 0.000 0.515 411 P HA 0.339 nan 4.420 nan 0.000 0.274 411 P C -0.350 176.561 177.300 -0.649 0.000 1.256 411 P CA -0.109 62.628 63.100 -0.605 0.000 0.795 411 P CB 0.416 31.996 31.700 -0.200 0.000 1.038 412 W N 0.388 121.726 121.300 0.063 0.000 3.015 412 W HA 0.269 4.930 4.660 0.002 0.000 0.429 412 W C 0.664 177.547 176.519 0.607 0.000 0.976 412 W CA -0.253 57.212 57.345 0.199 0.000 2.086 412 W CB 0.087 29.636 29.460 0.148 0.000 1.125 412 W HN 0.363 nan 8.180 nan 0.000 0.721 413 S N -1.682 114.303 115.700 0.475 0.000 2.790 413 S HA 0.849 5.321 4.470 0.002 0.000 0.292 413 S C 0.596 175.308 174.600 0.187 0.000 1.197 413 S CA -0.274 58.137 58.200 0.352 0.000 0.851 413 S CB 1.103 64.468 63.200 0.275 0.000 1.217 413 S HN 0.627 nan 8.310 nan 0.000 0.526 414 G N 1.792 110.659 108.800 0.112 0.000 2.583 414 G HA2 -0.338 3.623 3.960 0.002 0.000 0.292 414 G HA3 -0.338 3.623 3.960 0.002 0.000 0.292 414 G C 1.083 176.026 174.900 0.072 0.000 1.203 414 G CA 1.714 46.855 45.100 0.068 0.000 0.987 414 G HN 2.207 nan 8.290 nan 0.000 0.554 415 S N -0.595 115.136 115.700 0.051 0.000 2.515 415 S HA 0.134 4.605 4.470 0.002 0.000 0.231 415 S C 2.135 176.773 174.600 0.065 0.000 0.987 415 S CA 1.781 60.010 58.200 0.047 0.000 0.936 415 S CB 0.009 63.224 63.200 0.026 0.000 0.766 415 S HN 1.019 nan 8.310 nan 0.000 0.528 416 S N 1.193 116.943 115.700 0.083 0.000 2.515 416 S HA 0.283 4.754 4.470 0.002 0.000 0.231 416 S C 0.545 175.300 174.600 0.259 0.000 0.987 416 S CA 0.157 58.429 58.200 0.119 0.000 0.936 416 S CB -0.376 62.853 63.200 0.049 0.000 0.766 416 S HN 0.497 nan 8.310 nan 0.000 0.528 417 L N 2.027 123.387 121.223 0.229 0.000 2.334 417 L HA 0.328 4.669 4.340 0.002 0.000 0.277 417 L C 0.481 177.425 176.870 0.122 0.000 1.075 417 L CA -0.581 54.382 54.840 0.205 0.000 0.804 417 L CB 0.765 42.913 42.059 0.148 0.000 1.174 417 L HN -0.022 nan 8.230 nan 0.000 0.438 418 K N 1.090 121.547 120.400 0.094 0.000 2.149 418 K HA 0.225 4.546 4.320 0.002 0.000 0.245 418 K C 1.051 177.707 176.600 0.093 0.000 1.024 418 K CA 0.050 56.383 56.287 0.077 0.000 0.899 418 K CB 0.743 33.272 32.500 0.048 0.000 1.038 418 K HN 0.737 nan 8.250 nan 0.000 0.496 419 A N 1.046 123.939 122.820 0.122 0.000 1.917 419 A HA -0.225 4.097 4.320 0.002 0.000 0.219 419 A C 2.229 179.979 177.584 0.276 0.000 1.182 419 A CA 2.487 54.641 52.037 0.196 0.000 0.633 419 A CB -0.912 18.251 19.000 0.273 0.000 0.819 419 A HN 0.816 nan 8.150 nan 0.000 0.448 420 S N -0.522 115.347 115.700 0.283 0.000 2.382 420 S HA 0.019 4.491 4.470 0.002 0.000 0.228 420 S C 2.016 176.753 174.600 0.229 0.000 1.027 420 S CA 1.402 59.784 58.200 0.303 0.000 0.991 420 S CB -1.107 62.170 63.200 0.129 0.000 0.823 420 S HN 0.701 nan 8.310 nan 0.000 0.469 421 G N 1.024 109.893 108.800 0.115 0.000 2.404 421 G HA2 -0.202 3.759 3.960 0.002 0.000 0.215 421 G HA3 -0.202 3.759 3.960 0.002 0.000 0.215 421 G C 1.467 176.342 174.900 -0.042 0.000 1.174 421 G CA 0.789 45.924 45.100 0.058 0.000 0.780 421 G HN 0.600 nan 8.290 nan 0.000 0.537 422 Q N -0.954 118.840 119.800 -0.010 0.000 2.061 422 Q HA -0.200 4.141 4.340 0.002 0.000 0.204 422 Q C 2.211 178.155 176.000 -0.094 0.000 0.984 422 Q CA 1.716 57.476 55.803 -0.072 0.000 0.846 422 Q CB -0.308 28.417 28.738 -0.022 0.000 0.902 422 Q HN 0.641 nan 8.270 nan 0.000 0.421 423 W N -0.078 121.065 121.300 -0.262 0.000 2.354 423 W HA -0.207 4.454 4.660 0.002 0.000 0.315 423 W C 2.037 178.455 176.519 -0.168 0.000 1.206 423 W CA 1.676 58.818 57.345 -0.339 0.000 1.290 423 W CB -0.538 28.546 29.460 -0.627 0.000 1.152 423 W HN 0.049 nan 8.180 nan 0.000 0.489 424 V N 1.480 121.458 119.914 0.107 0.000 2.453 424 V HA -0.195 3.927 4.120 0.002 0.000 0.247 424 V C 2.613 178.636 176.094 -0.119 0.000 1.048 424 V CA 2.389 64.688 62.300 -0.002 0.000 1.049 424 V CB -0.663 31.356 31.823 0.326 0.000 0.672 424 V HN 0.283 nan 8.190 nan 0.000 0.457 425 R N -0.397 119.895 120.500 -0.347 0.000 2.081 425 R HA -0.139 4.202 4.340 0.002 0.000 0.235 425 R C 2.389 178.479 176.300 -0.351 0.000 1.131 425 R CA 2.076 57.799 56.100 -0.628 0.000 0.960 425 R CB -0.372 29.205 30.300 -1.204 0.000 0.856 425 R HN 0.557 nan 8.270 nan 0.000 0.436 426 S N 0.623 116.134 115.700 -0.314 0.000 2.368 426 S HA -0.072 4.399 4.470 0.002 0.000 0.225 426 S C 1.663 176.127 174.600 -0.226 0.000 1.030 426 S CA 1.014 59.065 58.200 -0.248 0.000 0.999 426 S CB -0.049 63.002 63.200 -0.248 0.000 0.844 426 S HN 0.277 nan 8.310 nan 0.000 0.459 427 K N 1.453 121.666 120.400 -0.311 0.000 2.032 427 K HA 0.020 4.341 4.320 0.002 0.000 0.209 427 K C 1.950 178.544 176.600 -0.010 0.000 1.048 427 K CA 1.016 57.180 56.287 -0.205 0.000 0.927 427 K CB -0.800 31.523 32.500 -0.297 0.000 0.712 427 K HN 0.377 nan 8.250 nan 0.000 0.441 428 L N 0.902 122.146 121.223 0.035 0.000 2.291 428 L HA -0.123 4.218 4.340 0.002 0.000 0.214 428 L C 2.290 179.178 176.870 0.030 0.000 1.120 428 L CA 0.864 55.746 54.840 0.071 0.000 0.799 428 L CB -0.230 41.918 42.059 0.148 0.000 0.925 428 L HN 0.214 nan 8.230 nan 0.000 0.446 429 Q N -1.061 118.730 119.800 -0.015 0.000 2.432 429 Q HA 0.054 4.396 4.340 0.002 0.000 0.205 429 Q C 0.291 176.289 176.000 -0.003 0.000 0.945 429 Q CA 0.247 56.045 55.803 -0.008 0.000 0.924 429 Q CB 0.482 29.194 28.738 -0.043 0.000 1.016 429 Q HN 0.387 nan 8.270 nan 0.000 0.503 430 S N 0.000 115.694 115.700 -0.011 0.000 2.498 430 S HA 0.000 4.471 4.470 0.002 0.000 0.327 430 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 430 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 430 S HN 0.000 nan 8.310 nan 0.000 0.517