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 3icx_1_A DATA FIRST_RESID 135 DATA SEQUENCE KRDLLAIQAV RAMDDIDKTI NLFSERLREW YSIHFPELDK LIEDHEEYAT DATA SEQUENCE IVSRFGDRGF LTIDSLKELG FNEQRINRIL DAAKKSIGAD ISEDDLSAMR DATA SEQUENCE MIANTILDLY NIRRNLNNYL EGVMKEVAPN VTALVGPALG ARLLSIAGSL DATA SEQUENCE DELAKMPAST IQVLXXXXXX XXXXXXXXXX XXXGIIFQYP AIHTSPRWQR DATA SEQUENCE GKIARALAAK LAIAARVDAF SGRFIGDQLN EQLKKRIDEI KEKF 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 135 K HA 0.000 nan 4.320 nan 0.000 0.191 135 K C 0.000 176.609 176.600 0.015 0.000 0.988 135 K CA 0.000 56.293 56.287 0.010 0.000 0.838 135 K CB 0.000 32.507 32.500 0.012 0.000 1.064 136 R N 1.161 121.666 120.500 0.009 0.000 2.189 136 R HA -0.085 4.251 4.340 -0.006 0.000 0.218 136 R C 1.396 177.699 176.300 0.004 0.000 1.074 136 R CA 2.044 58.150 56.100 0.009 0.000 0.991 136 R CB 0.364 30.661 30.300 -0.005 0.000 0.883 136 R HN 0.269 nan 8.270 nan 0.000 0.457 137 D N 0.146 120.548 120.400 0.003 0.000 2.149 137 D HA -0.176 4.461 4.640 -0.006 0.000 0.201 137 D C 1.844 178.152 176.300 0.014 0.000 0.972 137 D CA 0.847 54.848 54.000 0.002 0.000 0.835 137 D CB -0.414 40.387 40.800 0.003 0.000 0.966 137 D HN 0.266 nan 8.370 nan 0.000 0.476 138 L N -0.039 121.196 121.223 0.020 0.000 2.012 138 L HA -0.140 4.196 4.340 -0.006 0.000 0.210 138 L C 2.797 179.693 176.870 0.042 0.000 1.073 138 L CA 0.936 55.791 54.840 0.026 0.000 0.748 138 L CB -0.571 41.502 42.059 0.023 0.000 0.891 138 L HN 0.023 nan 8.230 nan 0.000 0.431 139 L N -0.207 121.050 121.223 0.058 0.000 2.127 139 L HA -0.194 4.142 4.340 -0.006 0.000 0.211 139 L C 2.862 179.820 176.870 0.147 0.000 1.089 139 L CA 1.167 56.072 54.840 0.108 0.000 0.757 139 L CB -0.746 41.401 42.059 0.146 0.000 0.899 139 L HN 0.230 nan 8.230 nan 0.000 0.434 140 A N 0.213 123.076 122.820 0.072 0.000 1.898 140 A HA -0.156 4.161 4.320 -0.006 0.000 0.216 140 A C 2.261 179.877 177.584 0.054 0.000 1.181 140 A CA 1.433 53.490 52.037 0.034 0.000 0.620 140 A CB -0.615 18.363 19.000 -0.036 0.000 0.819 140 A HN 0.330 nan 8.150 nan 0.000 0.442 141 I N -0.524 120.070 120.570 0.041 0.000 2.163 141 I HA -0.307 3.859 4.170 -0.006 0.000 0.243 141 I C 2.774 178.917 176.117 0.044 0.000 1.085 141 I CA 1.357 62.678 61.300 0.035 0.000 1.347 141 I CB -0.340 37.675 38.000 0.026 0.000 1.044 141 I HN 0.328 nan 8.210 nan 0.000 0.408 142 Q N 0.531 120.364 119.800 0.054 0.000 2.096 142 Q HA -0.210 4.127 4.340 -0.006 0.000 0.204 142 Q C 2.419 178.454 176.000 0.059 0.000 0.982 142 Q CA 1.959 57.790 55.803 0.048 0.000 0.850 142 Q CB -0.610 28.155 28.738 0.046 0.000 0.901 142 Q HN 0.595 nan 8.270 nan 0.000 0.422 143 A N 0.449 123.337 122.820 0.112 0.000 1.859 143 A HA -0.185 4.131 4.320 -0.006 0.000 0.217 143 A C 2.363 179.995 177.584 0.080 0.000 1.198 143 A CA 1.962 54.081 52.037 0.137 0.000 0.629 143 A CB -1.171 18.015 19.000 0.310 0.000 0.830 143 A HN 0.251 nan 8.150 nan 0.000 0.446 144 V N 0.219 120.171 119.914 0.063 0.000 2.392 144 V HA -0.282 3.834 4.120 -0.006 0.000 0.249 144 V C 2.636 178.743 176.094 0.020 0.000 1.059 144 V CA 2.515 64.837 62.300 0.036 0.000 1.051 144 V CB -0.677 31.161 31.823 0.026 0.000 0.658 144 V HN 0.600 nan 8.190 nan 0.000 0.455 145 R N -0.382 120.130 120.500 0.020 0.000 2.115 145 R HA -0.040 4.296 4.340 -0.006 0.000 0.230 145 R C 2.341 178.640 176.300 -0.002 0.000 1.111 145 R CA 1.276 57.380 56.100 0.007 0.000 0.976 145 R CB -0.518 29.786 30.300 0.008 0.000 0.870 145 R HN 0.597 nan 8.270 nan 0.000 0.445 146 A N 0.994 123.816 122.820 0.004 0.000 1.930 146 A HA -0.140 4.176 4.320 -0.006 0.000 0.217 146 A C 2.139 179.713 177.584 -0.018 0.000 1.175 146 A CA 1.113 53.145 52.037 -0.009 0.000 0.627 146 A CB -0.329 18.668 19.000 -0.006 0.000 0.815 146 A HN 0.170 nan 8.150 nan 0.000 0.443 147 M N -0.473 119.123 119.600 -0.007 0.000 2.117 147 M HA -0.174 4.302 4.480 -0.006 0.000 0.262 147 M C 1.507 177.786 176.300 -0.035 0.000 1.065 147 M CA 1.712 57.002 55.300 -0.017 0.000 1.114 147 M CB -0.414 32.187 32.600 0.001 0.000 1.361 147 M HN 0.311 nan 8.290 nan 0.000 0.408 148 D N 0.436 120.820 120.400 -0.027 0.000 2.117 148 D HA -0.157 4.479 4.640 -0.006 0.000 0.197 148 D C 1.593 177.863 176.300 -0.051 0.000 0.987 148 D CA 1.233 55.213 54.000 -0.034 0.000 0.829 148 D CB -0.471 40.316 40.800 -0.022 0.000 0.961 148 D HN 0.309 nan 8.370 nan 0.000 0.460 149 D N 0.270 120.640 120.400 -0.050 0.000 2.117 149 D HA -0.095 4.542 4.640 -0.006 0.000 0.197 149 D C 2.308 178.550 176.300 -0.097 0.000 0.987 149 D CA 0.367 54.326 54.000 -0.067 0.000 0.829 149 D CB -0.261 40.507 40.800 -0.054 0.000 0.961 149 D HN 0.275 nan 8.370 nan 0.000 0.460 150 I N 1.393 121.908 120.570 -0.090 0.000 2.163 150 I HA -0.259 3.907 4.170 -0.006 0.000 0.243 150 I C 1.946 177.972 176.117 -0.151 0.000 1.085 150 I CA 1.154 62.383 61.300 -0.118 0.000 1.347 150 I CB -0.134 37.806 38.000 -0.099 0.000 1.044 150 I HN -0.092 nan 8.210 nan 0.000 0.408 151 D N 0.827 121.152 120.400 -0.124 0.000 2.084 151 D HA -0.200 4.436 4.640 -0.006 0.000 0.194 151 D C 2.123 178.360 176.300 -0.106 0.000 0.990 151 D CA 1.060 54.991 54.000 -0.116 0.000 0.826 151 D CB -0.351 40.405 40.800 -0.073 0.000 0.971 151 D HN 0.191 nan 8.370 nan 0.000 0.453 152 K N 0.466 120.806 120.400 -0.100 0.000 2.074 152 K HA -0.136 4.181 4.320 -0.006 0.000 0.209 152 K C 2.054 178.552 176.600 -0.169 0.000 1.048 152 K CA 1.282 57.506 56.287 -0.105 0.000 0.926 152 K CB -0.345 32.099 32.500 -0.094 0.000 0.713 152 K HN 0.118 nan 8.250 nan 0.000 0.444 153 T N 1.613 116.027 114.554 -0.234 0.000 2.701 153 T HA -0.075 4.271 4.350 -0.006 0.000 0.263 153 T C 2.042 176.497 174.700 -0.408 0.000 1.040 153 T CA 1.249 63.096 62.100 -0.421 0.000 1.147 153 T CB -0.172 68.430 68.868 -0.445 0.000 0.865 153 T HN 0.166 nan 8.240 nan 0.000 0.426 154 I N 1.656 122.082 120.570 -0.240 0.000 2.113 154 I HA -0.317 3.849 4.170 -0.006 0.000 0.242 154 I C 2.337 178.389 176.117 -0.108 0.000 1.064 154 I CA 1.619 62.841 61.300 -0.130 0.000 1.320 154 I CB -0.487 37.394 38.000 -0.197 0.000 1.028 154 I HN 0.366 nan 8.210 nan 0.000 0.406 155 N N 0.310 118.947 118.700 -0.104 0.000 2.043 155 N HA -0.244 4.493 4.740 -0.006 0.000 0.193 155 N C 1.861 177.293 175.510 -0.130 0.000 1.037 155 N CA 1.143 54.128 53.050 -0.107 0.000 0.851 155 N CB -0.203 38.280 38.487 -0.007 0.000 1.027 155 N HN 0.184 nan 8.380 nan 0.000 0.422 156 L N 0.556 121.699 121.223 -0.132 0.000 2.012 156 L HA -0.125 4.211 4.340 -0.006 0.000 0.210 156 L C 1.722 178.637 176.870 0.075 0.000 1.073 156 L CA 1.622 56.412 54.840 -0.083 0.000 0.748 156 L CB -0.466 41.485 42.059 -0.181 0.000 0.891 156 L HN 0.217 nan 8.230 nan 0.000 0.431 157 F N -1.044 118.880 119.950 -0.044 0.000 2.206 157 F HA -0.182 4.342 4.527 -0.006 0.000 0.298 157 F C 2.501 178.279 175.800 -0.037 0.000 1.090 157 F CA 0.555 58.549 58.000 -0.009 0.000 1.323 157 F CB -0.262 38.744 39.000 0.010 0.000 1.028 157 F HN 0.232 nan 8.300 nan 0.000 0.492 158 S N -0.314 115.402 115.700 0.026 0.000 2.406 158 S HA -0.182 4.284 4.470 -0.006 0.000 0.228 158 S C 1.570 176.073 174.600 -0.161 0.000 1.020 158 S CA 0.953 59.049 58.200 -0.174 0.000 0.965 158 S CB -0.391 62.429 63.200 -0.633 0.000 0.798 158 S HN 0.244 nan 8.310 nan 0.000 0.488 159 E N 2.263 122.391 120.200 -0.121 0.000 2.033 159 E HA -0.204 4.143 4.350 -0.006 0.000 0.199 159 E C 2.172 178.800 176.600 0.046 0.000 1.011 159 E CA 1.573 57.955 56.400 -0.030 0.000 0.815 159 E CB -0.342 29.357 29.700 -0.002 0.000 0.755 159 E HN 0.372 nan 8.360 nan 0.000 0.451 160 R N 0.371 120.935 120.500 0.107 0.000 2.112 160 R HA -0.123 4.213 4.340 -0.006 0.000 0.242 160 R C 2.401 178.859 176.300 0.264 0.000 1.137 160 R CA 1.795 58.002 56.100 0.178 0.000 0.944 160 R CB -1.134 29.298 30.300 0.220 0.000 0.857 160 R HN 0.385 nan 8.270 nan 0.000 0.435 161 L N 0.400 121.767 121.223 0.240 0.000 2.046 161 L HA -0.177 4.160 4.340 -0.006 0.000 0.208 161 L C 2.347 179.426 176.870 0.347 0.000 1.077 161 L CA 1.998 57.011 54.840 0.289 0.000 0.747 161 L CB -0.465 41.724 42.059 0.216 0.000 0.896 161 L HN 0.331 nan 8.230 nan 0.000 0.432 162 R N -0.348 120.233 120.500 0.135 0.000 2.083 162 R HA -0.230 4.107 4.340 -0.006 0.000 0.237 162 R C 2.151 178.560 176.300 0.181 0.000 1.137 162 R CA 1.745 57.845 56.100 0.001 0.000 0.951 162 R CB -0.285 29.857 30.300 -0.263 0.000 0.851 162 R HN 0.442 nan 8.270 nan 0.000 0.434 163 E N -0.271 120.027 120.200 0.163 0.000 2.051 163 E HA -0.226 4.120 4.350 -0.006 0.000 0.192 163 E C 1.637 178.406 176.600 0.282 0.000 0.991 163 E CA 1.056 57.558 56.400 0.171 0.000 0.799 163 E CB -0.074 29.696 29.700 0.116 0.000 0.748 163 E HN 0.326 nan 8.360 nan 0.000 0.449 164 W N 0.501 121.879 121.300 0.130 0.000 2.381 164 W HA -0.240 4.416 4.660 -0.006 0.000 0.323 164 W C 2.070 178.708 176.519 0.199 0.000 1.194 164 W CA 1.451 58.878 57.345 0.138 0.000 1.296 164 W CB -1.408 28.125 29.460 0.123 0.000 1.175 164 W HN 0.164 nan 8.180 nan 0.000 0.465 165 Y N 1.695 122.186 120.300 0.318 0.000 2.384 165 Y HA -0.221 4.325 4.550 -0.006 0.000 0.289 165 Y C 2.628 178.705 175.900 0.295 0.000 1.152 165 Y CA 2.280 60.497 58.100 0.195 0.000 1.258 165 Y CB -0.693 37.852 38.460 0.142 0.000 0.979 165 Y HN -0.151 nan 8.280 nan 0.000 0.549 166 S N 0.198 116.075 115.700 0.296 0.000 2.419 166 S HA -0.180 4.286 4.470 -0.006 0.000 0.235 166 S C 1.953 176.615 174.600 0.103 0.000 1.019 166 S CA 1.446 59.752 58.200 0.178 0.000 0.982 166 S CB -0.475 62.833 63.200 0.182 0.000 0.789 166 S HN 0.543 nan 8.310 nan 0.000 0.490 167 I N 0.274 120.928 120.570 0.139 0.000 2.423 167 I HA -0.219 3.947 4.170 -0.006 0.000 0.254 167 I C 2.280 178.437 176.117 0.068 0.000 1.151 167 I CA 1.451 62.817 61.300 0.111 0.000 1.421 167 I CB -0.261 37.834 38.000 0.158 0.000 1.079 167 I HN 0.361 nan 8.210 nan 0.000 0.431 168 H N -0.021 118.986 119.070 -0.105 0.000 2.361 168 H HA 0.110 4.663 4.556 -0.006 0.000 0.308 168 H C 0.402 175.619 175.328 -0.185 0.000 1.053 168 H CA 0.806 56.733 56.048 -0.202 0.000 1.377 168 H CB 0.419 29.971 29.762 -0.351 0.000 1.434 168 H HN 0.161 nan 8.280 nan 0.000 0.548 169 F N 1.502 121.151 119.950 -0.503 0.000 2.564 169 F HA 0.279 4.803 4.527 -0.006 0.000 0.361 169 F C -2.218 173.502 175.800 -0.134 0.000 1.161 169 F CA -2.795 54.982 58.000 -0.372 0.000 1.198 169 F CB 1.559 40.347 39.000 -0.353 0.000 1.424 169 F HN 0.120 nan 8.300 nan 0.000 0.517 170 P HA -0.130 nan 4.420 nan 0.000 0.219 170 P C 0.761 178.105 177.300 0.074 0.000 1.150 170 P CA 1.283 64.455 63.100 0.120 0.000 0.814 170 P CB 0.338 32.091 31.700 0.088 0.000 0.787 171 E N -0.814 119.451 120.200 0.109 0.000 2.158 171 E HA -0.078 4.269 4.350 -0.006 0.000 0.191 171 E C 1.804 178.240 176.600 -0.273 0.000 0.982 171 E CA 0.359 56.754 56.400 -0.010 0.000 0.823 171 E CB -1.113 28.692 29.700 0.175 0.000 0.766 171 E HN 0.072 nan 8.360 nan 0.000 0.468 172 L N 1.427 122.162 121.223 -0.814 0.000 2.043 172 L HA -0.260 4.076 4.340 -0.006 0.000 0.212 172 L C 1.812 178.652 176.870 -0.049 0.000 1.075 172 L CA 1.896 56.328 54.840 -0.681 0.000 0.752 172 L CB -0.477 41.008 42.059 -0.957 0.000 0.891 172 L HN 0.101 nan 8.230 nan 0.000 0.432 173 D N -0.167 120.297 120.400 0.107 0.000 2.160 173 D HA -0.287 4.349 4.640 -0.006 0.000 0.189 173 D C 2.030 178.330 176.300 0.000 0.000 1.003 173 D CA 1.887 55.930 54.000 0.072 0.000 0.846 173 D CB -0.054 40.762 40.800 0.027 0.000 0.949 173 D HN 0.334 nan 8.370 nan 0.000 0.446 174 K N -0.931 119.461 120.400 -0.013 0.000 2.459 174 K HA 0.010 4.327 4.320 -0.006 0.000 0.193 174 K C 1.504 178.093 176.600 -0.018 0.000 1.030 174 K CA -0.158 56.120 56.287 -0.014 0.000 1.026 174 K CB 0.260 32.755 32.500 -0.009 0.000 0.809 174 K HN 0.151 nan 8.250 nan 0.000 0.504 175 L N 0.366 121.568 121.223 -0.036 0.000 2.341 175 L HA 0.079 4.416 4.340 -0.006 0.000 0.214 175 L C 0.250 177.105 176.870 -0.025 0.000 1.115 175 L CA 1.123 55.932 54.840 -0.051 0.000 0.820 175 L CB 0.084 42.074 42.059 -0.115 0.000 0.944 175 L HN -0.005 nan 8.230 nan 0.000 0.452 176 I N -0.454 120.128 120.570 0.019 0.000 2.476 176 I HA 0.114 4.280 4.170 -0.006 0.000 0.281 176 I C 1.270 177.421 176.117 0.056 0.000 1.040 176 I CA -0.134 61.209 61.300 0.071 0.000 1.094 176 I CB 1.555 39.642 38.000 0.145 0.000 1.219 176 I HN 0.049 nan 8.210 nan 0.000 0.450 177 E N 3.867 124.080 120.200 0.021 0.000 2.112 177 E HA -0.120 4.226 4.350 -0.006 0.000 0.190 177 E C 0.192 176.728 176.600 -0.106 0.000 0.979 177 E CA 0.622 56.998 56.400 -0.041 0.000 0.814 177 E CB 0.054 29.730 29.700 -0.040 0.000 0.762 177 E HN 0.635 nan 8.360 nan 0.000 0.460 178 D N -0.071 120.309 120.400 -0.034 0.000 2.383 178 D HA 0.007 4.643 4.640 -0.006 0.000 0.252 178 D C 0.684 177.012 176.300 0.047 0.000 1.166 178 D CA 0.016 53.990 54.000 -0.044 0.000 0.879 178 D CB 0.721 41.524 40.800 0.006 0.000 1.164 178 D HN 0.116 nan 8.370 nan 0.000 0.462 179 H N 2.006 121.152 119.070 0.126 0.000 2.389 179 H HA -0.077 4.475 4.556 -0.006 0.000 0.299 179 H C 1.565 176.980 175.328 0.146 0.000 1.081 179 H CA 0.942 57.092 56.048 0.170 0.000 1.345 179 H CB 0.329 30.229 29.762 0.230 0.000 1.393 179 H HN 0.610 nan 8.280 nan 0.000 0.520 180 E N 1.145 121.374 120.200 0.049 0.000 2.118 180 E HA -0.226 4.120 4.350 -0.006 0.000 0.195 180 E C 1.765 178.313 176.600 -0.087 0.000 0.992 180 E CA 1.257 57.450 56.400 -0.345 0.000 0.804 180 E CB 0.156 29.290 29.700 -0.944 0.000 0.741 180 E HN 0.536 nan 8.360 nan 0.000 0.458 181 E N -0.619 119.594 120.200 0.020 0.000 2.028 181 E HA -0.196 4.150 4.350 -0.006 0.000 0.191 181 E C 1.820 178.511 176.600 0.150 0.000 0.988 181 E CA 1.161 57.633 56.400 0.120 0.000 0.799 181 E CB -0.254 29.587 29.700 0.235 0.000 0.755 181 E HN 0.318 nan 8.360 nan 0.000 0.447 182 Y N 1.002 121.336 120.300 0.057 0.000 2.069 182 Y HA -0.344 4.202 4.550 -0.006 0.000 0.278 182 Y C 2.157 178.039 175.900 -0.030 0.000 1.175 182 Y CA 1.883 59.994 58.100 0.017 0.000 1.134 182 Y CB -0.417 38.085 38.460 0.070 0.000 0.965 182 Y HN 0.065 nan 8.280 nan 0.000 0.498 183 A N -1.031 121.895 122.820 0.176 0.000 1.908 183 A HA -0.218 4.099 4.320 -0.006 0.000 0.218 183 A C 2.218 179.790 177.584 -0.019 0.000 1.181 183 A CA 2.321 54.399 52.037 0.069 0.000 0.627 183 A CB -1.342 17.737 19.000 0.133 0.000 0.818 183 A HN 0.520 nan 8.150 nan 0.000 0.445 184 T N 0.197 114.760 114.554 0.015 0.000 2.759 184 T HA -0.115 4.231 4.350 -0.006 0.000 0.269 184 T C 1.768 176.523 174.700 0.092 0.000 1.042 184 T CA 1.562 63.691 62.100 0.049 0.000 1.140 184 T CB -0.383 68.530 68.868 0.076 0.000 0.864 184 T HN 0.430 nan 8.240 nan 0.000 0.455 185 I N 0.635 121.195 120.570 -0.016 0.000 2.110 185 I HA -0.136 4.031 4.170 -0.006 0.000 0.236 185 I C 2.458 178.502 176.117 -0.121 0.000 1.068 185 I CA 0.886 62.145 61.300 -0.067 0.000 1.333 185 I CB -0.431 37.398 38.000 -0.285 0.000 1.054 185 I HN 0.032 nan 8.210 nan 0.000 0.402 186 V N -0.020 119.627 119.914 -0.446 0.000 2.439 186 V HA -0.339 3.778 4.120 -0.006 0.000 0.253 186 V C 2.465 178.395 176.094 -0.273 0.000 1.074 186 V CA 2.212 64.145 62.300 -0.612 0.000 1.076 186 V CB -0.825 30.527 31.823 -0.785 0.000 0.664 186 V HN 0.454 nan 8.190 nan 0.000 0.461 187 S N -0.597 115.019 115.700 -0.139 0.000 2.317 187 S HA -0.072 4.394 4.470 -0.006 0.000 0.212 187 S C 2.147 176.721 174.600 -0.044 0.000 1.030 187 S CA 0.879 59.031 58.200 -0.080 0.000 0.970 187 S CB -0.121 63.056 63.200 -0.038 0.000 0.928 187 S HN 0.490 nan 8.310 nan 0.000 0.451 188 R N -0.975 119.537 120.500 0.021 0.000 2.153 188 R HA 0.089 4.425 4.340 -0.006 0.000 0.218 188 R C 1.653 177.794 176.300 -0.265 0.000 1.072 188 R CA 0.930 56.962 56.100 -0.113 0.000 0.990 188 R CB -0.178 30.024 30.300 -0.163 0.000 0.889 188 R HN 0.440 nan 8.270 nan 0.000 0.452 189 F N -1.211 118.721 119.950 -0.030 0.000 2.479 189 F HA 0.254 4.778 4.527 -0.006 0.000 0.280 189 F C 1.941 177.726 175.800 -0.024 0.000 0.982 189 F CA 0.880 58.892 58.000 0.019 0.000 1.276 189 F CB -0.428 38.597 39.000 0.042 0.000 1.137 189 F HN 0.191 nan 8.300 nan 0.000 0.660 190 G N -0.203 108.666 108.800 0.114 0.000 3.675 190 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.275 190 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.275 190 G C -0.209 174.717 174.900 0.044 0.000 1.648 190 G CA 0.046 45.123 45.100 -0.038 0.000 1.093 190 G HN 0.317 nan 8.290 nan 0.000 0.617 191 D N 2.075 122.395 120.400 -0.135 0.000 2.348 191 D HA 0.342 4.978 4.640 -0.006 0.000 0.253 191 D C 1.974 178.368 176.300 0.156 0.000 1.161 191 D CA -0.114 53.820 54.000 -0.110 0.000 0.876 191 D CB 0.736 41.228 40.800 -0.513 0.000 1.160 191 D HN 0.482 nan 8.370 nan 0.000 0.459 192 R N 2.537 123.239 120.500 0.337 0.000 2.196 192 R HA -0.224 4.113 4.340 -0.006 0.000 0.259 192 R C 1.919 178.261 176.300 0.069 0.000 1.154 192 R CA 1.700 57.832 56.100 0.053 0.000 0.976 192 R CB -0.477 29.559 30.300 -0.439 0.000 0.888 192 R HN 0.506 nan 8.270 nan 0.000 0.453 193 G N -0.534 108.352 108.800 0.142 0.000 2.679 193 G HA2 -0.133 3.823 3.960 -0.006 0.000 0.212 193 G HA3 -0.133 3.823 3.960 -0.006 0.000 0.212 193 G C 0.642 175.823 174.900 0.469 0.000 1.137 193 G CA 0.034 45.277 45.100 0.239 0.000 0.787 193 G HN 0.177 nan 8.290 nan 0.000 0.534 194 F N 0.489 120.495 119.950 0.093 0.000 2.695 194 F HA 0.438 4.961 4.527 -0.006 0.000 0.303 194 F C 1.168 177.093 175.800 0.208 0.000 1.091 194 F CA -1.476 56.599 58.000 0.124 0.000 1.300 194 F CB -0.218 38.852 39.000 0.117 0.000 1.071 194 F HN -0.089 nan 8.300 nan 0.000 0.578 195 L N 0.530 121.955 121.223 0.337 0.000 2.439 195 L HA 0.327 4.663 4.340 -0.006 0.000 0.269 195 L C 0.290 177.250 176.870 0.151 0.000 1.179 195 L CA 0.365 55.329 54.840 0.208 0.000 0.828 195 L CB 0.467 42.557 42.059 0.051 0.000 1.106 195 L HN 0.014 nan 8.230 nan 0.000 0.467 196 T N 0.631 115.268 114.554 0.138 0.000 2.853 196 T HA 0.346 4.692 4.350 -0.006 0.000 0.311 196 T C 1.133 175.880 174.700 0.078 0.000 1.307 196 T CA -0.767 61.393 62.100 0.100 0.000 1.019 196 T CB 1.682 70.615 68.868 0.109 0.000 1.264 196 T HN 0.350 nan 8.240 nan 0.000 0.497 197 I N 1.242 121.846 120.570 0.055 0.000 2.087 197 I HA -0.304 3.863 4.170 -0.006 0.000 0.240 197 I C 2.408 178.570 176.117 0.076 0.000 1.054 197 I CA 2.250 63.582 61.300 0.052 0.000 1.311 197 I CB -0.328 37.695 38.000 0.039 0.000 1.024 197 I HN 0.822 nan 8.210 nan 0.000 0.402 198 D N 0.714 121.162 120.400 0.080 0.000 2.084 198 D HA -0.193 4.444 4.640 -0.006 0.000 0.194 198 D C 2.067 178.450 176.300 0.138 0.000 0.990 198 D CA 1.883 55.936 54.000 0.088 0.000 0.826 198 D CB -1.019 39.820 40.800 0.066 0.000 0.971 198 D HN 0.421 nan 8.370 nan 0.000 0.453 199 S N 0.236 116.056 115.700 0.201 0.000 2.400 199 S HA -0.122 4.345 4.470 -0.006 0.000 0.232 199 S C 2.169 177.004 174.600 0.392 0.000 1.025 199 S CA 0.703 59.129 58.200 0.376 0.000 0.993 199 S CB -0.821 62.764 63.200 0.642 0.000 0.808 199 S HN 0.284 nan 8.310 nan 0.000 0.478 200 L N 0.690 122.023 121.223 0.183 0.000 2.179 200 L HA 0.103 4.439 4.340 -0.006 0.000 0.208 200 L C 2.684 179.680 176.870 0.209 0.000 1.096 200 L CA 0.928 55.847 54.840 0.131 0.000 0.779 200 L CB -0.277 41.791 42.059 0.015 0.000 0.922 200 L HN 0.250 nan 8.230 nan 0.000 0.443 201 K N 0.093 120.581 120.400 0.147 0.000 2.280 201 K HA -0.206 4.111 4.320 -0.006 0.000 0.202 201 K C 1.499 178.153 176.600 0.091 0.000 1.047 201 K CA 0.880 57.232 56.287 0.108 0.000 0.942 201 K CB 0.001 32.547 32.500 0.077 0.000 0.739 201 K HN 0.306 nan 8.250 nan 0.000 0.457 202 E N 0.457 120.733 120.200 0.127 0.000 2.526 202 E HA -0.053 4.294 4.350 -0.006 0.000 0.198 202 E C 0.595 177.256 176.600 0.102 0.000 1.091 202 E CA 0.244 56.713 56.400 0.114 0.000 0.880 202 E CB 0.181 29.977 29.700 0.160 0.000 0.873 202 E HN 0.225 nan 8.360 nan 0.000 0.527 203 L N -2.080 119.189 121.223 0.077 0.000 3.386 203 L HA 0.315 4.652 4.340 -0.006 0.000 0.307 203 L C 1.069 177.769 176.870 -0.284 0.000 1.235 203 L CA 0.138 54.954 54.840 -0.040 0.000 1.056 203 L CB 1.196 43.314 42.059 0.098 0.000 1.453 203 L HN 0.145 nan 8.230 nan 0.000 0.615 204 G N 0.339 109.042 108.800 -0.161 0.000 2.159 204 G HA2 -0.311 3.645 3.960 -0.006 0.000 0.256 204 G HA3 -0.311 3.645 3.960 -0.006 0.000 0.256 204 G C 0.130 174.893 174.900 -0.228 0.000 0.977 204 G CA -0.241 44.744 45.100 -0.192 0.000 0.652 204 G HN 0.200 nan 8.290 nan 0.000 0.531 205 F N 2.591 122.535 119.950 -0.011 0.000 2.504 205 F HA 0.257 4.780 4.527 -0.006 0.000 0.369 205 F C 1.426 177.221 175.800 -0.009 0.000 1.082 205 F CA -0.352 57.638 58.000 -0.016 0.000 1.216 205 F CB 0.483 39.464 39.000 -0.031 0.000 1.108 205 F HN 0.302 nan 8.300 nan 0.000 0.554 206 N N 2.717 121.520 118.700 0.172 0.000 2.482 206 N HA -0.023 4.714 4.740 -0.006 0.000 0.260 206 N C 0.410 175.976 175.510 0.093 0.000 1.236 206 N CA -0.286 52.824 53.050 0.099 0.000 0.938 206 N CB 0.858 39.387 38.487 0.069 0.000 1.128 206 N HN 0.595 nan 8.380 nan 0.000 0.448 207 E N 0.792 121.028 120.200 0.061 0.000 2.160 207 E HA -0.223 4.123 4.350 -0.006 0.000 0.195 207 E C 1.811 178.432 176.600 0.035 0.000 0.991 207 E CA 1.692 58.119 56.400 0.045 0.000 0.810 207 E CB -0.102 29.619 29.700 0.034 0.000 0.742 207 E HN 0.682 nan 8.360 nan 0.000 0.466 208 Q N -0.170 119.651 119.800 0.035 0.000 2.135 208 Q HA -0.132 4.204 4.340 -0.006 0.000 0.204 208 Q C 2.159 178.173 176.000 0.022 0.000 0.981 208 Q CA 1.004 56.823 55.803 0.027 0.000 0.856 208 Q CB -0.084 28.670 28.738 0.027 0.000 0.902 208 Q HN 0.087 nan 8.270 nan 0.000 0.425 209 R N 0.454 120.975 120.500 0.035 0.000 2.080 209 R HA 0.073 4.409 4.340 -0.006 0.000 0.222 209 R C 2.229 178.506 176.300 -0.038 0.000 1.107 209 R CA 0.620 56.727 56.100 0.011 0.000 0.980 209 R CB -0.162 30.177 30.300 0.066 0.000 0.879 209 R HN 0.321 nan 8.270 nan 0.000 0.439 210 I N 1.683 122.249 120.570 -0.007 0.000 2.264 210 I HA -0.324 3.842 4.170 -0.006 0.000 0.248 210 I C 1.569 177.668 176.117 -0.030 0.000 1.111 210 I CA 1.239 62.519 61.300 -0.033 0.000 1.382 210 I CB -0.361 37.651 38.000 0.019 0.000 1.060 210 I HN 0.129 nan 8.210 nan 0.000 0.418 211 N N 0.844 119.539 118.700 -0.008 0.000 2.106 211 N HA -0.126 4.610 4.740 -0.006 0.000 0.188 211 N C 1.874 177.382 175.510 -0.004 0.000 1.029 211 N CA 1.124 54.173 53.050 -0.002 0.000 0.848 211 N CB -0.325 38.165 38.487 0.005 0.000 1.007 211 N HN 0.259 nan 8.380 nan 0.000 0.423 212 R N 0.514 121.008 120.500 -0.010 0.000 2.094 212 R HA -0.059 4.277 4.340 -0.006 0.000 0.239 212 R C 2.242 178.547 176.300 0.009 0.000 1.137 212 R CA 1.220 57.318 56.100 -0.004 0.000 0.943 212 R CB -0.551 29.739 30.300 -0.016 0.000 0.850 212 R HN 0.245 nan 8.270 nan 0.000 0.433 213 I N 0.714 121.268 120.570 -0.027 0.000 2.127 213 I HA -0.330 3.837 4.170 -0.006 0.000 0.241 213 I C 2.463 178.635 176.117 0.091 0.000 1.075 213 I CA 1.328 62.632 61.300 0.007 0.000 1.334 213 I CB -0.243 37.675 38.000 -0.137 0.000 1.040 213 I HN 0.250 nan 8.210 nan 0.000 0.405 214 L N 0.261 121.497 121.223 0.022 0.000 2.275 214 L HA -0.214 4.122 4.340 -0.006 0.000 0.215 214 L C 2.026 178.904 176.870 0.013 0.000 1.119 214 L CA 1.389 56.240 54.840 0.018 0.000 0.790 214 L CB -0.355 41.705 42.059 0.001 0.000 0.919 214 L HN 0.340 nan 8.230 nan 0.000 0.443 215 D N -0.217 120.196 120.400 0.021 0.000 2.149 215 D HA -0.096 4.540 4.640 -0.006 0.000 0.206 215 D C 2.065 178.376 176.300 0.018 0.000 0.967 215 D CA 1.157 55.164 54.000 0.011 0.000 0.848 215 D CB 0.225 41.032 40.800 0.012 0.000 0.998 215 D HN 0.182 nan 8.370 nan 0.000 0.474 216 A N 0.170 123.034 122.820 0.073 0.000 2.178 216 A HA 0.134 4.450 4.320 -0.006 0.000 0.218 216 A C 2.170 179.773 177.584 0.031 0.000 1.157 216 A CA 1.726 53.843 52.037 0.134 0.000 0.689 216 A CB -0.662 18.489 19.000 0.251 0.000 0.787 216 A HN 0.321 nan 8.150 nan 0.000 0.465 217 A N 0.046 122.826 122.820 -0.066 0.000 1.874 217 A HA -0.051 4.265 4.320 -0.006 0.000 0.214 217 A C 2.116 179.539 177.584 -0.268 0.000 1.189 217 A CA 1.615 53.434 52.037 -0.363 0.000 0.615 217 A CB -0.360 18.535 19.000 -0.176 0.000 0.830 217 A HN 0.501 nan 8.150 nan 0.000 0.443 218 K N 0.254 120.578 120.400 -0.127 0.000 1.984 218 K HA -0.108 4.208 4.320 -0.006 0.000 0.209 218 K C 1.392 177.934 176.600 -0.097 0.000 1.046 218 K CA 1.558 57.789 56.287 -0.094 0.000 0.934 218 K CB -0.248 32.223 32.500 -0.048 0.000 0.717 218 K HN 0.329 nan 8.250 nan 0.000 0.438 219 K N 1.615 121.973 120.400 -0.069 0.000 2.616 219 K HA -0.004 4.312 4.320 -0.006 0.000 0.192 219 K C 0.485 177.044 176.600 -0.068 0.000 1.031 219 K CA -0.095 56.161 56.287 -0.051 0.000 1.004 219 K CB 0.016 32.504 32.500 -0.021 0.000 0.810 219 K HN 0.070 nan 8.250 nan 0.000 0.497 220 S N 1.044 116.664 115.700 -0.133 0.000 2.544 220 S HA 0.017 4.484 4.470 -0.006 0.000 0.290 220 S C 1.148 175.678 174.600 -0.117 0.000 1.276 220 S CA -0.386 57.715 58.200 -0.165 0.000 1.075 220 S CB 0.237 63.199 63.200 -0.397 0.000 0.849 220 S HN 0.184 nan 8.310 nan 0.000 0.494 221 I N 4.609 125.144 120.570 -0.057 0.000 2.928 221 I HA 0.114 4.280 4.170 -0.006 0.000 0.266 221 I C 1.773 177.854 176.117 -0.059 0.000 1.234 221 I CA 0.162 61.438 61.300 -0.040 0.000 1.483 221 I CB -0.870 37.128 38.000 -0.004 0.000 1.097 221 I HN 0.694 nan 8.210 nan 0.000 0.455 222 G N 0.762 109.501 108.800 -0.101 0.000 2.684 222 G HA2 0.470 4.426 3.960 -0.006 0.000 0.255 222 G HA3 0.470 4.426 3.960 -0.006 0.000 0.255 222 G C 0.039 174.855 174.900 -0.140 0.000 1.219 222 G CA 0.049 45.073 45.100 -0.126 0.000 0.901 222 G HN 0.329 nan 8.290 nan 0.000 0.548 223 A N -0.558 122.208 122.820 -0.091 0.000 2.240 223 A HA 0.600 4.916 4.320 -0.006 0.000 0.292 223 A C -0.199 177.392 177.584 0.011 0.000 1.121 223 A CA -0.454 51.568 52.037 -0.025 0.000 0.851 223 A CB 0.566 19.584 19.000 0.030 0.000 1.167 223 A HN 0.547 nan 8.150 nan 0.000 0.503 224 D N -0.524 119.912 120.400 0.059 0.000 2.217 224 D HA 0.659 5.295 4.640 -0.006 0.000 0.248 224 D C -0.746 175.622 176.300 0.112 0.000 1.008 224 D CA 0.309 54.374 54.000 0.109 0.000 0.914 224 D CB 1.374 42.204 40.800 0.050 0.000 1.182 224 D HN 0.354 nan 8.370 nan 0.000 0.451 225 I N 0.644 121.260 120.570 0.077 0.000 2.686 225 I HA 0.160 4.327 4.170 -0.006 0.000 0.295 225 I C 0.201 176.288 176.117 -0.051 0.000 1.114 225 I CA -0.795 60.498 61.300 -0.011 0.000 1.038 225 I CB 2.065 39.986 38.000 -0.131 0.000 1.238 225 I HN 0.299 nan 8.210 nan 0.000 0.420 226 S N 3.540 119.222 115.700 -0.029 0.000 2.603 226 S HA 0.227 4.693 4.470 -0.006 0.000 0.268 226 S C 0.720 175.280 174.600 -0.067 0.000 1.317 226 S CA -0.490 57.689 58.200 -0.034 0.000 1.012 226 S CB 1.317 64.512 63.200 -0.007 0.000 0.926 226 S HN 0.682 nan 8.310 nan 0.000 0.539 227 E N 0.864 121.024 120.200 -0.066 0.000 2.333 227 E HA -0.158 4.189 4.350 -0.006 0.000 0.198 227 E C 0.756 177.317 176.600 -0.065 0.000 1.007 227 E CA 1.304 57.654 56.400 -0.084 0.000 0.845 227 E CB -0.223 29.438 29.700 -0.065 0.000 0.766 227 E HN 0.731 nan 8.360 nan 0.000 0.507 228 D N 0.883 121.262 120.400 -0.036 0.000 2.144 228 D HA -0.133 4.503 4.640 -0.006 0.000 0.200 228 D C 1.398 177.691 176.300 -0.011 0.000 0.978 228 D CA 1.013 55.003 54.000 -0.016 0.000 0.833 228 D CB -0.049 40.755 40.800 0.006 0.000 0.961 228 D HN 0.112 nan 8.370 nan 0.000 0.470 229 D N 0.298 120.692 120.400 -0.009 0.000 2.117 229 D HA -0.081 4.556 4.640 -0.006 0.000 0.198 229 D C 2.263 178.499 176.300 -0.107 0.000 0.982 229 D CA 0.414 54.423 54.000 0.015 0.000 0.828 229 D CB -0.318 40.511 40.800 0.048 0.000 0.967 229 D HN 0.231 nan 8.370 nan 0.000 0.464 230 L N 1.242 122.377 121.223 -0.147 0.000 1.994 230 L HA -0.173 4.164 4.340 -0.006 0.000 0.208 230 L C 2.587 179.329 176.870 -0.212 0.000 1.071 230 L CA 1.700 56.418 54.840 -0.203 0.000 0.745 230 L CB -0.747 41.190 42.059 -0.203 0.000 0.892 230 L HN 0.111 nan 8.230 nan 0.000 0.431 231 S N -0.168 115.441 115.700 -0.150 0.000 2.423 231 S HA -0.080 4.386 4.470 -0.006 0.000 0.231 231 S C 2.059 176.573 174.600 -0.143 0.000 1.014 231 S CA 0.756 58.878 58.200 -0.131 0.000 0.965 231 S CB -0.284 62.866 63.200 -0.082 0.000 0.785 231 S HN 0.375 nan 8.310 nan 0.000 0.495 232 A N 2.076 124.812 122.820 -0.140 0.000 1.897 232 A HA 0.188 4.505 4.320 -0.006 0.000 0.215 232 A C 2.284 179.600 177.584 -0.447 0.000 1.181 232 A CA 1.299 53.269 52.037 -0.112 0.000 0.620 232 A CB -0.701 18.363 19.000 0.107 0.000 0.821 232 A HN 0.519 nan 8.150 nan 0.000 0.443 233 M N -0.912 118.196 119.600 -0.821 0.000 2.080 233 M HA -0.181 4.295 4.480 -0.006 0.000 0.260 233 M C 2.316 178.279 176.300 -0.563 0.000 1.068 233 M CA 1.722 56.313 55.300 -1.182 0.000 1.109 233 M CB -0.339 31.702 32.600 -0.932 0.000 1.342 233 M HN 0.305 nan 8.290 nan 0.000 0.405 234 R N -0.065 120.215 120.500 -0.367 0.000 2.159 234 R HA -0.084 4.252 4.340 -0.006 0.000 0.237 234 R C 2.176 178.372 176.300 -0.174 0.000 1.131 234 R CA 1.328 57.288 56.100 -0.233 0.000 0.982 234 R CB -0.314 29.878 30.300 -0.180 0.000 0.868 234 R HN 0.451 nan 8.270 nan 0.000 0.453 235 M N -0.034 119.465 119.600 -0.168 0.000 2.108 235 M HA -0.205 4.271 4.480 -0.006 0.000 0.261 235 M C 2.241 178.458 176.300 -0.138 0.000 1.066 235 M CA 1.764 56.995 55.300 -0.115 0.000 1.107 235 M CB -0.473 32.083 32.600 -0.075 0.000 1.356 235 M HN 0.163 nan 8.290 nan 0.000 0.406 236 I N 0.419 120.884 120.570 -0.175 0.000 2.202 236 I HA -0.229 3.937 4.170 -0.006 0.000 0.242 236 I C 2.838 178.878 176.117 -0.128 0.000 1.091 236 I CA 1.123 62.295 61.300 -0.213 0.000 1.368 236 I CB -0.579 37.335 38.000 -0.144 0.000 1.058 236 I HN 0.254 nan 8.210 nan 0.000 0.410 237 A N 1.232 123.986 122.820 -0.110 0.000 1.873 237 A HA -0.252 4.065 4.320 -0.006 0.000 0.218 237 A C 2.050 179.630 177.584 -0.006 0.000 1.193 237 A CA 2.153 54.160 52.037 -0.049 0.000 0.629 237 A CB -0.792 18.140 19.000 -0.113 0.000 0.826 237 A HN 0.447 nan 8.150 nan 0.000 0.447 238 N N -0.492 118.187 118.700 -0.035 0.000 2.244 238 N HA -0.097 4.640 4.740 -0.006 0.000 0.183 238 N C 1.711 177.240 175.510 0.032 0.000 1.016 238 N CA 1.752 54.799 53.050 -0.004 0.000 0.866 238 N CB -0.711 37.761 38.487 -0.025 0.000 0.980 238 N HN 0.528 nan 8.380 nan 0.000 0.430 239 T N 1.976 116.538 114.554 0.013 0.000 2.720 239 T HA -0.028 4.319 4.350 -0.006 0.000 0.268 239 T C 2.141 176.937 174.700 0.159 0.000 1.037 239 T CA 0.725 62.862 62.100 0.061 0.000 1.144 239 T CB -0.161 68.695 68.868 -0.020 0.000 0.864 239 T HN 0.184 nan 8.240 nan 0.000 0.444 240 I N 0.779 121.459 120.570 0.184 0.000 2.163 240 I HA -0.154 4.012 4.170 -0.006 0.000 0.243 240 I C 2.311 178.623 176.117 0.324 0.000 1.085 240 I CA 1.203 62.667 61.300 0.273 0.000 1.347 240 I CB -0.444 37.726 38.000 0.284 0.000 1.044 240 I HN 0.202 nan 8.210 nan 0.000 0.408 241 L N 0.130 121.490 121.223 0.227 0.000 2.042 241 L HA -0.249 4.087 4.340 -0.006 0.000 0.210 241 L C 2.173 179.158 176.870 0.192 0.000 1.076 241 L CA 1.360 56.320 54.840 0.200 0.000 0.749 241 L CB -0.819 41.296 42.059 0.092 0.000 0.893 241 L HN 0.280 nan 8.230 nan 0.000 0.432 242 D N 0.211 120.694 120.400 0.137 0.000 2.117 242 D HA -0.145 4.491 4.640 -0.006 0.000 0.197 242 D C 2.411 178.777 176.300 0.111 0.000 0.987 242 D CA 1.048 55.111 54.000 0.105 0.000 0.829 242 D CB -0.185 40.661 40.800 0.076 0.000 0.961 242 D HN 0.235 nan 8.370 nan 0.000 0.460 243 L N -0.417 120.878 121.223 0.119 0.000 2.079 243 L HA -0.214 4.123 4.340 -0.006 0.000 0.210 243 L C 2.302 179.178 176.870 0.011 0.000 1.081 243 L CA 1.021 55.889 54.840 0.048 0.000 0.752 243 L CB -0.407 41.660 42.059 0.013 0.000 0.896 243 L HN 0.103 nan 8.230 nan 0.000 0.433 244 Y N -0.090 120.244 120.300 0.056 0.000 2.224 244 Y HA -0.223 4.324 4.550 -0.006 0.000 0.289 244 Y C 2.648 178.570 175.900 0.037 0.000 1.146 244 Y CA 1.340 59.469 58.100 0.048 0.000 1.182 244 Y CB -0.214 38.278 38.460 0.054 0.000 0.983 244 Y HN 0.245 nan 8.280 nan 0.000 0.524 245 N N 0.238 119.048 118.700 0.183 0.000 2.120 245 N HA -0.164 4.572 4.740 -0.006 0.000 0.188 245 N C 1.833 177.386 175.510 0.071 0.000 1.024 245 N CA 1.486 54.602 53.050 0.109 0.000 0.852 245 N CB -0.322 38.214 38.487 0.083 0.000 1.003 245 N HN 0.351 nan 8.380 nan 0.000 0.424 246 I N 0.812 121.414 120.570 0.054 0.000 2.315 246 I HA -0.195 3.971 4.170 -0.006 0.000 0.248 246 I C 2.619 178.750 176.117 0.022 0.000 1.117 246 I CA 0.717 62.033 61.300 0.028 0.000 1.404 246 I CB -0.106 37.903 38.000 0.015 0.000 1.071 246 I HN 0.080 nan 8.210 nan 0.000 0.419 247 R N 0.693 121.202 120.500 0.016 0.000 2.073 247 R HA -0.138 4.198 4.340 -0.006 0.000 0.234 247 R C 2.494 178.819 176.300 0.041 0.000 1.134 247 R CA 1.424 57.530 56.100 0.010 0.000 0.952 247 R CB -0.107 30.175 30.300 -0.030 0.000 0.850 247 R HN 0.291 nan 8.270 nan 0.000 0.433 248 R N 0.027 120.564 120.500 0.061 0.000 2.083 248 R HA -0.102 4.234 4.340 -0.006 0.000 0.237 248 R C 2.021 178.355 176.300 0.057 0.000 1.137 248 R CA 1.642 57.780 56.100 0.063 0.000 0.951 248 R CB -0.279 30.064 30.300 0.072 0.000 0.851 248 R HN 0.262 nan 8.270 nan 0.000 0.434 249 N N 0.756 119.489 118.700 0.055 0.000 2.106 249 N HA -0.130 4.606 4.740 -0.006 0.000 0.188 249 N C 1.875 177.434 175.510 0.082 0.000 1.029 249 N CA 1.064 54.148 53.050 0.057 0.000 0.848 249 N CB -0.275 38.234 38.487 0.038 0.000 1.007 249 N HN 0.162 nan 8.380 nan 0.000 0.423 250 L N 1.079 122.345 121.223 0.071 0.000 2.083 250 L HA -0.133 4.203 4.340 -0.006 0.000 0.209 250 L C 2.197 179.153 176.870 0.144 0.000 1.083 250 L CA 0.893 55.800 54.840 0.111 0.000 0.752 250 L CB -0.381 41.716 42.059 0.063 0.000 0.899 250 L HN 0.292 nan 8.230 nan 0.000 0.433 251 N N 0.079 118.831 118.700 0.087 0.000 2.166 251 N HA -0.193 4.544 4.740 -0.006 0.000 0.186 251 N C 1.475 177.021 175.510 0.060 0.000 1.019 251 N CA 1.300 54.389 53.050 0.065 0.000 0.856 251 N CB 0.018 38.532 38.487 0.046 0.000 0.993 251 N HN 0.395 nan 8.380 nan 0.000 0.426 252 N N 0.398 119.141 118.700 0.072 0.000 2.142 252 N HA -0.181 4.556 4.740 -0.006 0.000 0.186 252 N C 1.627 177.182 175.510 0.075 0.000 1.023 252 N CA 0.710 53.796 53.050 0.060 0.000 0.852 252 N CB -0.866 37.658 38.487 0.062 0.000 0.998 252 N HN 0.449 nan 8.380 nan 0.000 0.424 253 Y N 1.691 121.992 120.300 0.002 0.000 2.128 253 Y HA -0.140 4.406 4.550 -0.006 0.000 0.284 253 Y C 2.316 178.215 175.900 -0.001 0.000 1.154 253 Y CA 1.255 59.355 58.100 -0.000 0.000 1.149 253 Y CB -0.298 38.162 38.460 -0.000 0.000 0.976 253 Y HN -0.004 nan 8.280 nan 0.000 0.505 254 L N 0.784 121.965 121.223 -0.070 0.000 2.079 254 L HA -0.230 4.107 4.340 -0.006 0.000 0.210 254 L C 2.321 179.093 176.870 -0.163 0.000 1.081 254 L CA 2.470 57.221 54.840 -0.147 0.000 0.752 254 L CB -0.795 41.262 42.059 -0.004 0.000 0.896 254 L HN 0.516 nan 8.230 nan 0.000 0.433 255 E N -0.722 119.419 120.200 -0.098 0.000 2.046 255 E HA -0.150 4.197 4.350 -0.006 0.000 0.190 255 E C 2.035 178.571 176.600 -0.106 0.000 0.982 255 E CA 1.000 57.354 56.400 -0.076 0.000 0.800 255 E CB -0.142 29.537 29.700 -0.035 0.000 0.756 255 E HN 0.510 nan 8.360 nan 0.000 0.449 256 G N 1.051 109.778 108.800 -0.122 0.000 2.476 256 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.218 256 G HA3 -0.275 3.682 3.960 -0.006 0.000 0.218 256 G C 1.663 176.460 174.900 -0.172 0.000 1.164 256 G CA 1.225 46.249 45.100 -0.126 0.000 0.768 256 G HN 0.240 nan 8.290 nan 0.000 0.560 257 V N 0.517 120.255 119.914 -0.294 0.000 2.237 257 V HA -0.193 3.923 4.120 -0.006 0.000 0.245 257 V C 2.719 178.710 176.094 -0.172 0.000 1.046 257 V CA 2.304 64.430 62.300 -0.290 0.000 1.007 257 V CB -0.455 31.062 31.823 -0.509 0.000 0.638 257 V HN 0.374 nan 8.190 nan 0.000 0.445 258 M N -0.124 119.384 119.600 -0.153 0.000 2.149 258 M HA -0.190 4.286 4.480 -0.006 0.000 0.261 258 M C 1.985 178.247 176.300 -0.063 0.000 1.064 258 M CA 1.832 57.081 55.300 -0.085 0.000 1.102 258 M CB -0.578 31.985 32.600 -0.062 0.000 1.369 258 M HN 0.147 nan 8.290 nan 0.000 0.408 259 K N -0.838 119.516 120.400 -0.077 0.000 2.360 259 K HA -0.160 4.157 4.320 -0.006 0.000 0.201 259 K C 1.891 178.437 176.600 -0.091 0.000 1.046 259 K CA 1.063 57.302 56.287 -0.079 0.000 0.945 259 K CB -0.063 32.383 32.500 -0.090 0.000 0.750 259 K HN 0.524 nan 8.250 nan 0.000 0.464 260 E N 0.018 120.168 120.200 -0.084 0.000 2.206 260 E HA -0.045 4.301 4.350 -0.006 0.000 0.195 260 E C 1.752 178.321 176.600 -0.051 0.000 0.935 260 E CA 0.236 56.593 56.400 -0.073 0.000 0.875 260 E CB 0.472 30.128 29.700 -0.073 0.000 0.841 260 E HN 0.040 nan 8.360 nan 0.000 0.477 261 V N 0.148 120.033 119.914 -0.048 0.000 2.788 261 V HA 0.219 4.336 4.120 -0.006 0.000 0.251 261 V C 0.489 176.577 176.094 -0.009 0.000 1.068 261 V CA 1.404 63.686 62.300 -0.030 0.000 1.090 261 V CB 0.676 32.478 31.823 -0.035 0.000 0.710 261 V HN 0.274 nan 8.190 nan 0.000 0.467 262 A N 0.341 123.159 122.820 -0.003 0.000 3.409 262 A HA 0.544 4.861 4.320 -0.006 0.000 0.282 262 A C -1.713 175.900 177.584 0.047 0.000 1.064 262 A CA -0.306 51.745 52.037 0.024 0.000 0.889 262 A CB 0.378 19.388 19.000 0.017 0.000 1.251 262 A HN 0.335 nan 8.150 nan 0.000 0.538 263 P HA -0.136 nan 4.420 nan 0.000 0.219 263 P C 0.904 178.365 177.300 0.268 0.000 1.150 263 P CA 0.993 64.153 63.100 0.100 0.000 0.814 263 P CB 0.216 31.924 31.700 0.013 0.000 0.787 264 N N -0.102 118.760 118.700 0.270 0.000 2.188 264 N HA -0.061 4.676 4.740 -0.006 0.000 0.184 264 N C 1.867 177.428 175.510 0.084 0.000 1.018 264 N CA 0.947 54.106 53.050 0.181 0.000 0.858 264 N CB -0.511 38.023 38.487 0.079 0.000 0.989 264 N HN 0.046 nan 8.380 nan 0.000 0.426 265 V N 1.366 121.319 119.914 0.065 0.000 2.358 265 V HA -0.162 3.955 4.120 -0.006 0.000 0.246 265 V C 2.218 178.337 176.094 0.042 0.000 1.047 265 V CA 1.656 63.974 62.300 0.031 0.000 1.035 265 V CB -0.885 30.950 31.823 0.020 0.000 0.658 265 V HN 0.324 nan 8.190 nan 0.000 0.452 266 T N 0.488 115.079 114.554 0.061 0.000 2.867 266 T HA -0.082 4.264 4.350 -0.006 0.000 0.268 266 T C 2.079 176.830 174.700 0.085 0.000 1.057 266 T CA 1.334 63.468 62.100 0.058 0.000 1.136 266 T CB -0.388 68.504 68.868 0.041 0.000 0.874 266 T HN 0.549 nan 8.240 nan 0.000 0.466 267 A N 1.078 123.978 122.820 0.133 0.000 1.978 267 A HA 0.005 4.321 4.320 -0.006 0.000 0.220 267 A C 2.243 179.882 177.584 0.092 0.000 1.170 267 A CA 1.186 53.316 52.037 0.155 0.000 0.636 267 A CB -0.690 18.444 19.000 0.223 0.000 0.810 267 A HN 0.466 nan 8.150 nan 0.000 0.448 268 L N -0.969 120.287 121.223 0.053 0.000 2.071 268 L HA -0.051 4.285 4.340 -0.006 0.000 0.201 268 L C 2.347 179.258 176.870 0.069 0.000 1.076 268 L CA 1.521 56.370 54.840 0.014 0.000 0.755 268 L CB -0.191 41.829 42.059 -0.065 0.000 0.915 268 L HN 0.412 nan 8.230 nan 0.000 0.445 269 V N -4.202 115.749 119.914 0.062 0.000 3.645 269 V HA 0.598 4.715 4.120 -0.006 0.000 0.275 269 V C 0.719 176.883 176.094 0.116 0.000 1.356 269 V CA 0.157 62.529 62.300 0.120 0.000 1.051 269 V CB -0.209 31.642 31.823 0.046 0.000 0.828 269 V HN 0.471 nan 8.190 nan 0.000 0.441 270 G N 0.621 109.468 108.800 0.079 0.000 2.603 270 G HA2 -0.055 3.901 3.960 -0.006 0.000 0.686 270 G HA3 -0.055 3.901 3.960 -0.006 0.000 0.686 270 G C -1.947 172.974 174.900 0.034 0.000 1.286 270 G CA -0.224 44.909 45.100 0.056 0.000 0.871 270 G HN 0.233 nan 8.290 nan 0.000 0.568 271 P HA 0.016 nan 4.420 nan 0.000 0.213 271 P C 2.343 179.646 177.300 0.006 0.000 1.170 271 P CA 3.050 66.152 63.100 0.002 0.000 0.893 271 P CB -0.106 31.588 31.700 -0.010 0.000 0.784 272 A N -0.171 122.657 122.820 0.013 0.000 1.834 272 A HA -0.214 4.102 4.320 -0.006 0.000 0.216 272 A C 2.219 179.814 177.584 0.019 0.000 1.203 272 A CA 1.959 54.005 52.037 0.015 0.000 0.621 272 A CB -1.835 17.175 19.000 0.016 0.000 0.841 272 A HN 0.163 nan 8.150 nan 0.000 0.446 273 L N 0.254 121.493 121.223 0.027 0.000 2.051 273 L HA -0.153 4.184 4.340 -0.006 0.000 0.214 273 L C 2.399 179.285 176.870 0.026 0.000 1.076 273 L CA 2.512 57.372 54.840 0.033 0.000 0.758 273 L CB -1.126 40.965 42.059 0.053 0.000 0.890 273 L HN 0.375 nan 8.230 nan 0.000 0.433 274 G N -1.525 107.289 108.800 0.022 0.000 2.418 274 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.217 274 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.217 274 G C 1.583 176.489 174.900 0.010 0.000 1.158 274 G CA 0.765 45.873 45.100 0.015 0.000 0.771 274 G HN 0.641 nan 8.290 nan 0.000 0.545 275 A N 0.348 123.172 122.820 0.007 0.000 1.969 275 A HA 0.070 4.387 4.320 -0.006 0.000 0.218 275 A C 2.313 179.904 177.584 0.012 0.000 1.169 275 A CA 1.666 53.707 52.037 0.007 0.000 0.635 275 A CB -0.378 18.625 19.000 0.005 0.000 0.810 275 A HN 0.346 nan 8.150 nan 0.000 0.445 276 R N -0.519 119.990 120.500 0.015 0.000 2.075 276 R HA -0.022 4.315 4.340 -0.006 0.000 0.232 276 R C 1.956 178.266 176.300 0.018 0.000 1.126 276 R CA 1.288 57.399 56.100 0.017 0.000 0.963 276 R CB -0.359 29.952 30.300 0.019 0.000 0.858 276 R HN 0.538 nan 8.270 nan 0.000 0.435 277 L N 0.433 121.667 121.223 0.018 0.000 2.017 277 L HA -0.221 4.115 4.340 -0.006 0.000 0.208 277 L C 2.343 179.222 176.870 0.014 0.000 1.073 277 L CA 1.273 56.124 54.840 0.017 0.000 0.745 277 L CB -0.437 41.630 42.059 0.013 0.000 0.894 277 L HN 0.252 nan 8.230 nan 0.000 0.432 278 L N -1.053 120.177 121.223 0.012 0.000 2.012 278 L HA -0.272 4.065 4.340 -0.006 0.000 0.210 278 L C 2.854 179.732 176.870 0.013 0.000 1.073 278 L CA 1.526 56.373 54.840 0.012 0.000 0.748 278 L CB -0.723 41.342 42.059 0.010 0.000 0.891 278 L HN 0.267 nan 8.230 nan 0.000 0.431 279 S N 0.237 115.945 115.700 0.014 0.000 2.359 279 S HA -0.181 4.286 4.470 -0.006 0.000 0.224 279 S C 1.958 176.566 174.600 0.012 0.000 1.035 279 S CA 1.448 59.656 58.200 0.013 0.000 1.018 279 S CB -0.265 62.943 63.200 0.014 0.000 0.876 279 S HN 0.320 nan 8.310 nan 0.000 0.448 280 I N 1.421 121.999 120.570 0.013 0.000 2.252 280 I HA -0.101 4.066 4.170 -0.006 0.000 0.245 280 I C 2.793 178.918 176.117 0.013 0.000 1.102 280 I CA 1.100 62.407 61.300 0.013 0.000 1.385 280 I CB -0.543 37.467 38.000 0.016 0.000 1.064 280 I HN 0.372 nan 8.210 nan 0.000 0.414 281 A N 0.106 122.934 122.820 0.013 0.000 1.969 281 A HA 0.097 4.414 4.320 -0.006 0.000 0.218 281 A C 2.106 179.697 177.584 0.011 0.000 1.169 281 A CA 1.710 53.754 52.037 0.012 0.000 0.635 281 A CB -0.658 18.349 19.000 0.012 0.000 0.810 281 A HN 0.593 nan 8.150 nan 0.000 0.445 282 G N -1.816 106.991 108.800 0.011 0.000 2.397 282 G HA2 -0.108 3.849 3.960 -0.006 0.000 0.211 282 G HA3 -0.108 3.849 3.960 -0.006 0.000 0.211 282 G C 0.439 175.346 174.900 0.012 0.000 1.077 282 G CA 0.561 45.668 45.100 0.011 0.000 0.649 282 G HN 2.083 nan 8.290 nan 0.000 0.511 283 S N -1.103 114.604 115.700 0.012 0.000 2.587 283 S HA 0.639 5.106 4.470 -0.006 0.000 0.269 283 S C 0.455 175.063 174.600 0.013 0.000 1.154 283 S CA 0.279 58.487 58.200 0.012 0.000 0.824 283 S CB 1.465 64.673 63.200 0.012 0.000 1.118 283 S HN 1.425 nan 8.310 nan 0.000 0.462 284 L N 1.363 122.594 121.223 0.013 0.000 2.042 284 L HA 0.009 4.346 4.340 -0.006 0.000 0.210 284 L C 1.746 178.628 176.870 0.019 0.000 1.076 284 L CA 2.321 57.170 54.840 0.015 0.000 0.749 284 L CB -1.150 40.918 42.059 0.015 0.000 0.893 284 L HN 0.840 nan 8.230 nan 0.000 0.432 285 D N -0.308 120.104 120.400 0.020 0.000 2.123 285 D HA -0.229 4.408 4.640 -0.006 0.000 0.196 285 D C 2.144 178.455 176.300 0.019 0.000 0.992 285 D CA 1.586 55.600 54.000 0.023 0.000 0.833 285 D CB -0.030 40.783 40.800 0.022 0.000 0.954 285 D HN 0.520 nan 8.370 nan 0.000 0.455 286 E N -0.444 119.765 120.200 0.016 0.000 2.150 286 E HA -0.104 4.242 4.350 -0.006 0.000 0.193 286 E C 1.995 178.602 176.600 0.013 0.000 0.985 286 E CA 0.115 56.523 56.400 0.013 0.000 0.814 286 E CB 0.012 29.720 29.700 0.012 0.000 0.752 286 E HN 0.078 nan 8.360 nan 0.000 0.466 287 L N 0.403 121.634 121.223 0.013 0.000 2.027 287 L HA -0.039 4.297 4.340 -0.006 0.000 0.206 287 L C 2.055 178.931 176.870 0.011 0.000 1.074 287 L CA 1.904 56.750 54.840 0.011 0.000 0.745 287 L CB -0.442 41.623 42.059 0.011 0.000 0.898 287 L HN 0.043 nan 8.230 nan 0.000 0.433 288 A N -1.217 121.613 122.820 0.015 0.000 2.216 288 A HA -0.154 4.163 4.320 -0.006 0.000 0.214 288 A C 2.166 179.757 177.584 0.013 0.000 1.160 288 A CA 1.384 53.431 52.037 0.017 0.000 0.725 288 A CB -0.530 18.488 19.000 0.029 0.000 0.784 288 A HN 0.526 nan 8.150 nan 0.000 0.472 289 K N -1.217 119.190 120.400 0.012 0.000 2.379 289 K HA 0.256 4.572 4.320 -0.006 0.000 0.194 289 K C 0.094 176.697 176.600 0.005 0.000 1.031 289 K CA -0.061 56.231 56.287 0.009 0.000 1.037 289 K CB 0.130 32.637 32.500 0.010 0.000 0.824 289 K HN 0.476 nan 8.250 nan 0.000 0.516 290 M N 2.476 122.079 119.600 0.005 0.000 2.217 290 M HA 0.133 4.610 4.480 -0.006 0.000 0.354 290 M C -2.128 174.172 176.300 0.000 0.000 1.225 290 M CA -1.938 53.364 55.300 0.004 0.000 1.137 290 M CB 0.605 33.209 32.600 0.006 0.000 1.576 290 M HN -0.134 nan 8.290 nan 0.000 0.461 291 P HA 0.141 nan 4.420 nan 0.000 0.274 291 P C -0.178 177.120 177.300 -0.003 0.000 1.256 291 P CA -0.183 62.916 63.100 -0.003 0.000 0.795 291 P CB 0.516 32.215 31.700 -0.001 0.000 1.038 292 A N 1.831 124.645 122.820 -0.009 0.000 1.892 292 A HA -0.220 4.097 4.320 -0.006 0.000 0.218 292 A C 2.221 179.805 177.584 -0.001 0.000 1.188 292 A CA 2.725 54.755 52.037 -0.013 0.000 0.631 292 A CB -1.962 17.026 19.000 -0.021 0.000 0.822 292 A HN 0.677 nan 8.150 nan 0.000 0.447 293 S N -1.058 114.645 115.700 0.006 0.000 2.440 293 S HA -0.134 4.332 4.470 -0.006 0.000 0.238 293 S C 1.652 176.267 174.600 0.026 0.000 1.010 293 S CA 1.841 60.052 58.200 0.019 0.000 0.972 293 S CB -0.877 62.333 63.200 0.017 0.000 0.774 293 S HN 0.561 nan 8.310 nan 0.000 0.501 294 T N 2.292 116.857 114.554 0.019 0.000 2.939 294 T HA 0.292 4.638 4.350 -0.006 0.000 0.254 294 T C 1.720 176.436 174.700 0.027 0.000 1.041 294 T CA 0.748 62.861 62.100 0.022 0.000 1.142 294 T CB -0.347 68.530 68.868 0.015 0.000 0.874 294 T HN 0.358 nan 8.240 nan 0.000 0.452 295 I N 1.410 121.992 120.570 0.019 0.000 2.208 295 I HA -0.210 3.957 4.170 -0.006 0.000 0.245 295 I C 2.822 178.962 176.117 0.039 0.000 1.097 295 I CA 1.288 62.599 61.300 0.018 0.000 1.363 295 I CB -0.408 37.591 38.000 -0.002 0.000 1.051 295 I HN 0.236 nan 8.210 nan 0.000 0.413 296 Q N 0.428 120.255 119.800 0.044 0.000 2.297 296 Q HA -0.188 4.148 4.340 -0.006 0.000 0.208 296 Q C 2.090 178.199 176.000 0.182 0.000 0.981 296 Q CA 1.970 57.827 55.803 0.090 0.000 0.876 296 Q CB 0.140 28.924 28.738 0.076 0.000 0.921 296 Q HN 0.650 nan 8.270 nan 0.000 0.446 297 V N -3.238 116.746 119.914 0.116 0.000 3.565 297 V HA 0.163 4.279 4.120 -0.006 0.000 0.260 297 V C 1.304 177.441 176.094 0.071 0.000 1.231 297 V CA -0.021 62.337 62.300 0.098 0.000 1.100 297 V CB -0.333 31.525 31.823 0.058 0.000 0.807 297 V HN 0.038 nan 8.190 nan 0.000 0.454 319 I N 1.132 121.802 120.570 0.168 0.000 2.546 319 I HA -0.015 4.151 4.170 -0.006 0.000 0.255 319 I C 2.615 178.836 176.117 0.172 0.000 1.163 319 I CA 0.913 62.295 61.300 0.138 0.000 1.457 319 I CB 0.104 38.150 38.000 0.076 0.000 1.092 319 I HN 0.638 nan 8.210 nan 0.000 0.434 320 I N -2.068 118.615 120.570 0.188 0.000 3.176 320 I HA -0.182 3.984 4.170 -0.006 0.000 0.275 320 I C 1.531 177.727 176.117 0.132 0.000 1.298 320 I CA 1.148 62.512 61.300 0.108 0.000 1.445 320 I CB -0.383 37.618 38.000 0.000 0.000 1.075 320 I HN -0.042 nan 8.210 nan 0.000 0.482 321 F N 1.616 121.606 119.950 0.068 0.000 2.722 321 F HA 0.002 4.525 4.527 -0.007 0.000 0.298 321 F C 2.309 178.186 175.800 0.129 0.000 1.175 321 F CA 1.017 59.075 58.000 0.096 0.000 1.462 321 F CB -0.442 38.604 39.000 0.076 0.000 1.111 321 F HN 0.236 nan 8.300 nan 0.000 0.592 322 Q N -1.428 118.516 119.800 0.239 0.000 2.398 322 Q HA -0.096 4.240 4.340 -0.006 0.000 0.204 322 Q C 0.220 176.288 176.000 0.112 0.000 0.932 322 Q CA -0.017 55.855 55.803 0.115 0.000 0.916 322 Q CB -0.064 28.701 28.738 0.045 0.000 1.024 322 Q HN 0.415 nan 8.270 nan 0.000 0.504 323 Y N 2.118 122.430 120.300 0.020 0.000 2.810 323 Y HA -0.074 4.472 4.550 -0.007 0.000 0.332 323 Y C -1.900 174.013 175.900 0.021 0.000 1.243 323 Y CA -1.617 56.483 58.100 -0.000 0.000 1.537 323 Y CB 0.641 39.083 38.460 -0.030 0.000 1.265 323 Y HN 0.006 nan 8.280 nan 0.000 0.572 324 P HA -0.306 nan 4.420 nan 0.000 0.214 324 P C 1.311 178.442 177.300 -0.281 0.000 1.169 324 P CA 3.142 66.051 63.100 -0.318 0.000 0.908 324 P CB -0.128 31.349 31.700 -0.372 0.000 0.791 325 A N -1.249 121.263 122.820 -0.513 0.000 2.042 325 A HA -0.225 4.091 4.320 -0.006 0.000 0.222 325 A C 2.200 179.775 177.584 -0.014 0.000 1.167 325 A CA 1.700 53.633 52.037 -0.172 0.000 0.649 325 A CB -1.618 17.378 19.000 -0.006 0.000 0.809 325 A HN 0.168 nan 8.150 nan 0.000 0.457 326 I N -2.579 118.029 120.570 0.063 0.000 2.270 326 I HA -0.127 4.039 4.170 -0.006 0.000 0.239 326 I C 2.436 178.587 176.117 0.058 0.000 1.080 326 I CA 1.477 62.814 61.300 0.061 0.000 1.383 326 I CB -0.598 37.437 38.000 0.058 0.000 1.097 326 I HN 0.452 nan 8.210 nan 0.000 0.420 327 H N 0.865 119.936 119.070 0.003 0.000 2.456 327 H HA -0.140 4.412 4.556 -0.005 0.000 0.296 327 H C 2.147 177.452 175.328 -0.038 0.000 1.079 327 H CA 1.986 58.036 56.048 0.004 0.000 1.322 327 H CB -0.015 29.752 29.762 0.008 0.000 1.388 327 H HN 0.137 nan 8.280 nan 0.000 0.538 328 T N -0.485 114.050 114.554 -0.031 0.000 2.821 328 T HA -0.053 4.293 4.350 -0.006 0.000 0.267 328 T C 0.922 175.540 174.700 -0.137 0.000 1.046 328 T CA 0.980 63.030 62.100 -0.084 0.000 1.139 328 T CB -0.133 68.698 68.868 -0.063 0.000 0.871 328 T HN 0.199 nan 8.240 nan 0.000 0.454 329 S N 2.437 118.056 115.700 -0.134 0.000 2.576 329 S HA 0.244 4.711 4.470 -0.006 0.000 0.276 329 S C -2.311 172.111 174.600 -0.296 0.000 1.339 329 S CA -1.154 56.939 58.200 -0.178 0.000 1.039 329 S CB 0.656 63.776 63.200 -0.135 0.000 0.902 329 S HN 0.256 nan 8.310 nan 0.000 0.516 330 P HA 0.057 nan 4.420 nan 0.000 0.265 330 P C 0.597 177.375 177.300 -0.871 0.000 1.193 330 P CA -0.079 62.522 63.100 -0.831 0.000 0.765 330 P CB 0.460 31.378 31.700 -1.303 0.000 0.823 331 R N 2.020 122.125 120.500 -0.659 0.000 2.153 331 R HA -0.201 4.135 4.340 -0.006 0.000 0.252 331 R C 2.161 178.389 176.300 -0.119 0.000 1.158 331 R CA 2.625 58.569 56.100 -0.260 0.000 0.975 331 R CB -0.754 29.502 30.300 -0.073 0.000 0.871 331 R HN 0.674 nan 8.270 nan 0.000 0.450 332 W N 0.883 122.210 121.300 0.046 0.000 2.374 332 W HA -0.103 4.557 4.660 0.000 0.000 0.288 332 W C 1.618 178.171 176.519 0.056 0.000 1.218 332 W CA 0.377 57.752 57.345 0.050 0.000 1.245 332 W CB -0.639 28.847 29.460 0.043 0.000 1.126 332 W HN 0.017 nan 8.180 nan 0.000 0.545 333 Q N 0.679 120.463 119.800 -0.026 0.000 2.311 333 Q HA 0.007 4.343 4.340 -0.006 0.000 0.203 333 Q C 2.238 178.251 176.000 0.021 0.000 0.954 333 Q CA 0.867 56.693 55.803 0.038 0.000 0.885 333 Q CB -0.222 28.495 28.738 -0.034 0.000 0.963 333 Q HN 0.437 nan 8.270 nan 0.000 0.471 334 R N 0.117 120.626 120.500 0.015 0.000 2.096 334 R HA -0.105 4.231 4.340 -0.006 0.000 0.235 334 R C 2.310 178.631 176.300 0.036 0.000 1.127 334 R CA 1.157 57.278 56.100 0.034 0.000 0.968 334 R CB -0.525 29.873 30.300 0.164 0.000 0.861 334 R HN 0.286 nan 8.270 nan 0.000 0.440 335 G N 2.180 111.062 108.800 0.137 0.000 2.514 335 G HA2 -0.302 3.654 3.960 -0.006 0.000 0.217 335 G HA3 -0.302 3.654 3.960 -0.006 0.000 0.217 335 G C 1.218 176.140 174.900 0.038 0.000 1.198 335 G CA 0.889 46.073 45.100 0.139 0.000 0.780 335 G HN 0.283 nan 8.290 nan 0.000 0.565 336 K N -0.009 120.412 120.400 0.035 0.000 2.148 336 K HA 0.097 4.413 4.320 -0.006 0.000 0.204 336 K C 2.474 179.053 176.600 -0.035 0.000 1.050 336 K CA 0.730 57.022 56.287 0.008 0.000 0.942 336 K CB -0.135 32.384 32.500 0.030 0.000 0.724 336 K HN 0.378 nan 8.250 nan 0.000 0.446 337 I N 1.415 121.951 120.570 -0.056 0.000 2.233 337 I HA -0.214 3.953 4.170 -0.006 0.000 0.243 337 I C 2.591 178.609 176.117 -0.165 0.000 1.093 337 I CA 0.931 62.182 61.300 -0.082 0.000 1.380 337 I CB -0.456 37.513 38.000 -0.050 0.000 1.067 337 I HN 0.084 nan 8.210 nan 0.000 0.413 338 A N 0.682 123.323 122.820 -0.297 0.000 1.986 338 A HA -0.263 4.053 4.320 -0.006 0.000 0.220 338 A C 2.447 179.889 177.584 -0.238 0.000 1.171 338 A CA 1.699 53.466 52.037 -0.450 0.000 0.640 338 A CB -0.709 17.715 19.000 -0.962 0.000 0.811 338 A HN 0.342 nan 8.150 nan 0.000 0.451 339 R N -0.651 119.766 120.500 -0.139 0.000 2.075 339 R HA -0.079 4.257 4.340 -0.006 0.000 0.232 339 R C 2.335 178.586 176.300 -0.083 0.000 1.126 339 R CA 1.300 57.355 56.100 -0.075 0.000 0.963 339 R CB -0.328 29.951 30.300 -0.034 0.000 0.858 339 R HN 0.483 nan 8.270 nan 0.000 0.435 340 A N 1.019 123.783 122.820 -0.093 0.000 1.897 340 A HA -0.106 4.211 4.320 -0.006 0.000 0.215 340 A C 2.143 179.652 177.584 -0.126 0.000 1.181 340 A CA 0.750 52.733 52.037 -0.090 0.000 0.620 340 A CB -0.486 18.470 19.000 -0.074 0.000 0.821 340 A HN 0.360 nan 8.150 nan 0.000 0.443 341 L N -0.657 120.457 121.223 -0.182 0.000 2.027 341 L HA -0.178 4.158 4.340 -0.006 0.000 0.206 341 L C 3.019 179.778 176.870 -0.185 0.000 1.074 341 L CA 1.374 56.062 54.840 -0.254 0.000 0.745 341 L CB -0.548 41.277 42.059 -0.390 0.000 0.898 341 L HN 0.445 nan 8.230 nan 0.000 0.433 342 A N -0.034 122.697 122.820 -0.149 0.000 1.903 342 A HA -0.316 4.000 4.320 -0.006 0.000 0.219 342 A C 2.435 179.973 177.584 -0.077 0.000 1.191 342 A CA 2.210 54.190 52.037 -0.095 0.000 0.638 342 A CB -0.973 17.988 19.000 -0.066 0.000 0.823 342 A HN 0.570 nan 8.150 nan 0.000 0.451 343 A N -0.681 122.094 122.820 -0.076 0.000 1.908 343 A HA -0.182 4.134 4.320 -0.006 0.000 0.218 343 A C 2.083 179.627 177.584 -0.067 0.000 1.181 343 A CA 1.974 53.974 52.037 -0.061 0.000 0.627 343 A CB -0.350 18.616 19.000 -0.056 0.000 0.818 343 A HN 0.406 nan 8.150 nan 0.000 0.445 344 K N -0.315 120.033 120.400 -0.086 0.000 2.155 344 K HA 0.104 4.420 4.320 -0.006 0.000 0.203 344 K C 1.884 178.435 176.600 -0.082 0.000 1.052 344 K CA 0.713 56.948 56.287 -0.088 0.000 0.948 344 K CB -0.627 31.810 32.500 -0.106 0.000 0.728 344 K HN 0.532 nan 8.250 nan 0.000 0.448 345 L N 0.798 121.967 121.223 -0.090 0.000 2.046 345 L HA -0.158 4.178 4.340 -0.006 0.000 0.208 345 L C 2.527 179.370 176.870 -0.044 0.000 1.077 345 L CA 1.178 55.976 54.840 -0.070 0.000 0.747 345 L CB -0.611 41.402 42.059 -0.078 0.000 0.896 345 L HN 0.097 nan 8.230 nan 0.000 0.432 346 A N 0.461 123.256 122.820 -0.042 0.000 1.892 346 A HA -0.241 4.076 4.320 -0.006 0.000 0.218 346 A C 2.155 179.724 177.584 -0.025 0.000 1.188 346 A CA 1.987 54.007 52.037 -0.028 0.000 0.631 346 A CB -0.751 18.232 19.000 -0.028 0.000 0.822 346 A HN 0.384 nan 8.150 nan 0.000 0.447 347 I N -0.351 120.198 120.570 -0.034 0.000 2.202 347 I HA -0.215 3.951 4.170 -0.006 0.000 0.242 347 I C 2.951 179.055 176.117 -0.023 0.000 1.091 347 I CA 1.028 62.309 61.300 -0.032 0.000 1.368 347 I CB -0.388 37.585 38.000 -0.044 0.000 1.058 347 I HN 0.323 nan 8.210 nan 0.000 0.410 348 A N 0.824 123.626 122.820 -0.030 0.000 1.908 348 A HA -0.199 4.118 4.320 -0.006 0.000 0.218 348 A C 2.514 180.103 177.584 0.009 0.000 1.181 348 A CA 2.016 54.042 52.037 -0.018 0.000 0.627 348 A CB -0.918 18.064 19.000 -0.030 0.000 0.818 348 A HN 0.440 nan 8.150 nan 0.000 0.445 349 A N -0.764 122.059 122.820 0.005 0.000 2.015 349 A HA -0.087 4.230 4.320 -0.006 0.000 0.219 349 A C 2.233 179.837 177.584 0.033 0.000 1.163 349 A CA 1.490 53.537 52.037 0.017 0.000 0.646 349 A CB -0.330 18.674 19.000 0.008 0.000 0.806 349 A HN 0.554 nan 8.150 nan 0.000 0.448 350 R N -1.444 119.074 120.500 0.029 0.000 2.066 350 R HA 0.028 4.365 4.340 -0.006 0.000 0.224 350 R C 2.032 178.386 176.300 0.089 0.000 1.122 350 R CA 1.097 57.224 56.100 0.044 0.000 0.974 350 R CB -0.510 29.797 30.300 0.012 0.000 0.871 350 R HN 0.318 nan 8.270 nan 0.000 0.435 351 V N 1.549 121.509 119.914 0.077 0.000 2.490 351 V HA -0.220 3.897 4.120 -0.006 0.000 0.250 351 V C 1.028 177.214 176.094 0.154 0.000 1.061 351 V CA 1.962 64.341 62.300 0.133 0.000 1.064 351 V CB -0.202 31.670 31.823 0.082 0.000 0.670 351 V HN 0.278 nan 8.190 nan 0.000 0.461 352 D N 0.400 120.862 120.400 0.103 0.000 2.097 352 D HA -0.067 4.569 4.640 -0.006 0.000 0.197 352 D C 2.252 178.595 176.300 0.072 0.000 0.984 352 D CA 1.644 55.693 54.000 0.081 0.000 0.826 352 D CB -0.456 40.380 40.800 0.060 0.000 0.973 352 D HN 0.506 nan 8.370 nan 0.000 0.460 353 A N 0.733 123.603 122.820 0.083 0.000 1.865 353 A HA -0.212 4.104 4.320 -0.006 0.000 0.217 353 A C 2.113 179.761 177.584 0.107 0.000 1.191 353 A CA 1.351 53.436 52.037 0.080 0.000 0.623 353 A CB -1.188 17.861 19.000 0.081 0.000 0.826 353 A HN 0.307 nan 8.150 nan 0.000 0.444 354 F N 0.772 120.726 119.950 0.006 0.000 2.546 354 F HA 0.077 4.600 4.527 -0.006 0.000 0.298 354 F C 1.229 177.035 175.800 0.010 0.000 1.120 354 F CA 1.028 59.032 58.000 0.006 0.000 1.456 354 F CB -0.116 38.887 39.000 0.005 0.000 1.088 354 F HN 0.312 nan 8.300 nan 0.000 0.572 355 S N -0.100 115.563 115.700 -0.062 0.000 3.783 355 S HA -0.123 4.343 4.470 -0.006 0.000 0.360 355 S C 0.506 175.029 174.600 -0.130 0.000 1.006 355 S CA 0.161 58.286 58.200 -0.125 0.000 1.115 355 S CB -1.831 61.248 63.200 -0.201 0.000 0.893 355 S HN 0.943 nan 8.310 nan 0.000 0.475 356 G N 0.916 109.789 108.800 0.123 0.000 2.509 356 G HA2 0.536 4.492 3.960 -0.006 0.000 0.269 356 G HA3 0.536 4.492 3.960 -0.006 0.000 0.269 356 G C -0.195 174.795 174.900 0.149 0.000 1.416 356 G CA -0.505 44.741 45.100 0.243 0.000 1.052 356 G HN 0.724 nan 8.290 nan 0.000 0.542 357 R N -1.187 119.404 120.500 0.152 0.000 2.490 357 R HA 0.256 4.593 4.340 -0.006 0.000 0.278 357 R C -0.753 175.644 176.300 0.161 0.000 1.069 357 R CA -0.674 55.507 56.100 0.136 0.000 1.080 357 R CB 0.386 30.749 30.300 0.105 0.000 1.030 357 R HN 0.262 nan 8.270 nan 0.000 0.491 358 F N 6.512 126.474 119.950 0.021 0.000 2.533 358 F HA 0.118 4.641 4.527 -0.006 0.000 0.378 358 F C 0.607 176.414 175.800 0.012 0.000 1.070 358 F CA -0.427 57.581 58.000 0.013 0.000 1.172 358 F CB 0.322 39.325 39.000 0.006 0.000 1.085 358 F HN 0.514 nan 8.300 nan 0.000 0.552 359 I N 3.440 123.698 120.570 -0.521 0.000 3.762 359 I HA 0.403 4.570 4.170 -0.006 0.000 0.333 359 I C 1.415 177.124 176.117 -0.679 0.000 1.566 359 I CA -0.040 60.975 61.300 -0.476 0.000 1.129 359 I CB -0.014 37.856 38.000 -0.217 0.000 1.218 359 I HN 0.621 nan 8.210 nan 0.000 0.456 360 G N 1.394 109.315 108.800 -1.465 0.000 2.418 360 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.217 360 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.217 360 G C 0.973 175.631 174.900 -0.403 0.000 1.158 360 G CA 1.175 45.723 45.100 -0.919 0.000 0.771 360 G HN 0.372 nan 8.290 nan 0.000 0.545 361 D N 0.518 120.703 120.400 -0.359 0.000 2.084 361 D HA -0.110 4.526 4.640 -0.006 0.000 0.194 361 D C 2.894 179.127 176.300 -0.111 0.000 0.990 361 D CA 1.397 55.325 54.000 -0.119 0.000 0.826 361 D CB -0.165 40.607 40.800 -0.046 0.000 0.971 361 D HN 0.414 nan 8.370 nan 0.000 0.453 362 Q N 0.104 119.818 119.800 -0.143 0.000 2.079 362 Q HA -0.120 4.216 4.340 -0.006 0.000 0.200 362 Q C 2.185 178.126 176.000 -0.098 0.000 0.974 362 Q CA 0.708 56.450 55.803 -0.102 0.000 0.840 362 Q CB -0.745 27.933 28.738 -0.100 0.000 0.898 362 Q HN 0.251 nan 8.270 nan 0.000 0.430 363 L N 2.190 123.333 121.223 -0.133 0.000 2.042 363 L HA -0.165 4.172 4.340 -0.006 0.000 0.210 363 L C 2.028 178.850 176.870 -0.079 0.000 1.076 363 L CA 1.699 56.472 54.840 -0.111 0.000 0.749 363 L CB -1.227 40.750 42.059 -0.136 0.000 0.893 363 L HN 0.234 nan 8.230 nan 0.000 0.432 364 N N -0.703 117.956 118.700 -0.068 0.000 2.142 364 N HA -0.195 4.542 4.740 -0.006 0.000 0.186 364 N C 1.836 177.337 175.510 -0.016 0.000 1.023 364 N CA 1.126 54.161 53.050 -0.025 0.000 0.852 364 N CB -0.086 38.400 38.487 -0.001 0.000 0.998 364 N HN 0.476 nan 8.380 nan 0.000 0.424 365 E N 0.959 121.143 120.200 -0.027 0.000 2.077 365 E HA -0.175 4.171 4.350 -0.006 0.000 0.193 365 E C 1.567 178.153 176.600 -0.023 0.000 0.989 365 E CA 1.007 57.395 56.400 -0.020 0.000 0.800 365 E CB 0.065 29.750 29.700 -0.025 0.000 0.746 365 E HN 0.387 nan 8.360 nan 0.000 0.452 366 Q N -0.032 119.748 119.800 -0.035 0.000 2.224 366 Q HA -0.140 4.196 4.340 -0.006 0.000 0.203 366 Q C 2.161 178.141 176.000 -0.033 0.000 0.970 366 Q CA 0.785 56.566 55.803 -0.036 0.000 0.865 366 Q CB 0.042 28.753 28.738 -0.045 0.000 0.922 366 Q HN 0.250 nan 8.270 nan 0.000 0.445 367 L N 0.679 121.882 121.223 -0.033 0.000 2.072 367 L HA -0.112 4.225 4.340 -0.006 0.000 0.205 367 L C 1.934 178.803 176.870 -0.002 0.000 1.079 367 L CA 1.745 56.568 54.840 -0.029 0.000 0.752 367 L CB -0.130 41.904 42.059 -0.042 0.000 0.906 367 L HN -0.065 nan 8.230 nan 0.000 0.436 368 K N -0.717 119.688 120.400 0.009 0.000 2.063 368 K HA -0.198 4.119 4.320 -0.006 0.000 0.208 368 K C 2.214 178.813 176.600 -0.001 0.000 1.048 368 K CA 1.401 57.697 56.287 0.014 0.000 0.928 368 K CB -0.044 32.464 32.500 0.014 0.000 0.713 368 K HN 0.202 nan 8.250 nan 0.000 0.442 369 K N 0.279 120.673 120.400 -0.009 0.000 1.991 369 K HA -0.193 4.124 4.320 -0.006 0.000 0.212 369 K C 2.261 178.851 176.600 -0.017 0.000 1.049 369 K CA 1.503 57.781 56.287 -0.015 0.000 0.932 369 K CB -0.113 32.376 32.500 -0.018 0.000 0.717 369 K HN 0.048 nan 8.250 nan 0.000 0.441 370 R N 0.789 121.278 120.500 -0.018 0.000 2.092 370 R HA -0.044 4.293 4.340 -0.006 0.000 0.231 370 R C 2.279 178.570 176.300 -0.016 0.000 1.119 370 R CA 0.976 57.065 56.100 -0.020 0.000 0.970 370 R CB -0.125 30.160 30.300 -0.025 0.000 0.864 370 R HN 0.179 nan 8.270 nan 0.000 0.440 371 I N 0.750 121.315 120.570 -0.008 0.000 2.226 371 I HA -0.279 3.887 4.170 -0.006 0.000 0.245 371 I C 1.568 177.680 176.117 -0.008 0.000 1.100 371 I CA 1.181 62.480 61.300 -0.001 0.000 1.374 371 I CB -0.317 37.695 38.000 0.021 0.000 1.057 371 I HN 0.182 nan 8.210 nan 0.000 0.413 372 D N 0.952 121.344 120.400 -0.013 0.000 2.104 372 D HA -0.191 4.445 4.640 -0.006 0.000 0.194 372 D C 2.107 178.386 176.300 -0.035 0.000 0.994 372 D CA 1.380 55.367 54.000 -0.023 0.000 0.830 372 D CB -0.233 40.554 40.800 -0.022 0.000 0.959 372 D HN 0.387 nan 8.370 nan 0.000 0.452 373 E N 0.139 120.319 120.200 -0.033 0.000 2.077 373 E HA -0.126 4.221 4.350 -0.006 0.000 0.193 373 E C 2.335 178.909 176.600 -0.042 0.000 0.989 373 E CA 0.500 56.875 56.400 -0.042 0.000 0.800 373 E CB -0.065 29.617 29.700 -0.031 0.000 0.746 373 E HN 0.299 nan 8.360 nan 0.000 0.452 374 I N 1.084 121.640 120.570 -0.024 0.000 2.226 374 I HA -0.298 3.869 4.170 -0.006 0.000 0.245 374 I C 2.290 178.402 176.117 -0.009 0.000 1.100 374 I CA 1.220 62.516 61.300 -0.007 0.000 1.374 374 I CB -0.140 37.863 38.000 0.004 0.000 1.057 374 I HN 0.032 nan 8.210 nan 0.000 0.413 375 K N 0.536 120.924 120.400 -0.020 0.000 2.062 375 K HA -0.125 4.191 4.320 -0.006 0.000 0.205 375 K C 1.490 178.045 176.600 -0.076 0.000 1.051 375 K CA 1.100 57.376 56.287 -0.019 0.000 0.941 375 K CB -0.178 32.313 32.500 -0.016 0.000 0.719 375 K HN 0.359 nan 8.250 nan 0.000 0.440 376 E N 0.924 121.052 120.200 -0.120 0.000 2.438 376 E HA -0.042 4.305 4.350 -0.006 0.000 0.192 376 E C 0.222 176.587 176.600 -0.392 0.000 1.110 376 E CA 0.253 56.517 56.400 -0.226 0.000 0.893 376 E CB 0.180 29.782 29.700 -0.162 0.000 0.990 376 E HN 0.107 nan 8.360 nan 0.000 0.490 377 K N 0.615 120.834 120.400 -0.302 0.000 2.699 377 K HA 0.131 4.447 4.320 -0.006 0.000 0.210 377 K C -0.737 175.772 176.600 -0.152 0.000 1.076 377 K CA -0.255 55.842 56.287 -0.317 0.000 1.109 377 K CB 0.079 32.535 32.500 -0.074 0.000 0.862 377 K HN -0.004 nan 8.250 nan 0.000 0.470 378 F N 0.000 119.988 119.950 0.063 0.000 2.286 378 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 378 F CA 0.000 58.050 58.000 0.084 0.000 1.383 378 F CB 0.000 39.025 39.000 0.042 0.000 1.145 378 F HN 0.000 nan 8.300 nan 0.000 0.574