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 1d2q_1_B DATA FIRST_RESID 121 DATA SEQUENCE RVAAHITGTR GXXNTLXXXX SKNEKALGRK INSWESXXSG HSFLSNLHLR DATA SEQUENCE NGELVIHEKG FYYIYSQTYF RXXXXXXXXX XXXXQMVQYI YKYTSYPDPI DATA SEQUENCE LLMKSARNSC XXXXXXYGLY SIYQGGIFEL KENDRIFVSV TNEHLIDMDH DATA SEQUENCE EASFFGAFLV G 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 121 R HA 0.000 nan 4.340 nan 0.000 0.208 121 R C 0.000 176.375 176.300 0.125 0.000 0.893 121 R CA 0.000 56.157 56.100 0.095 0.000 0.921 121 R CB 0.000 30.357 30.300 0.095 0.000 0.687 122 V N 3.212 123.212 119.914 0.143 0.000 2.313 122 V HA 0.484 nan 4.120 nan 0.000 0.278 122 V C -1.476 174.762 176.094 0.240 0.000 1.017 122 V CA -0.937 61.466 62.300 0.173 0.000 0.823 122 V CB 0.043 31.982 31.823 0.194 0.000 1.010 122 V HN 0.465 8.736 8.190 0.134 0.000 0.443 123 A N 7.098 130.031 122.820 0.189 0.000 2.608 123 A HA 0.950 nan 4.320 nan 0.000 0.292 123 A C -3.155 174.336 177.584 -0.155 0.000 1.066 123 A CA -0.087 52.069 52.037 0.198 0.000 0.676 123 A CB 3.919 23.118 19.000 0.332 0.000 1.277 123 A HN 0.523 8.746 8.150 0.122 0.000 0.413 124 A N -0.464 122.196 122.820 -0.268 0.000 2.540 124 A HA 0.670 nan 4.320 nan 0.000 0.297 124 A C -3.105 174.223 177.584 -0.426 0.000 1.056 124 A CA 0.032 51.679 52.037 -0.651 0.000 0.700 124 A CB 3.085 21.795 19.000 -0.485 0.000 1.280 124 A HN 0.565 8.724 8.150 0.015 0.000 0.398 125 H N 4.427 123.131 119.070 -0.610 0.000 3.181 125 H HA 0.663 nan 4.556 nan 0.000 0.331 125 H C -2.265 172.968 175.328 -0.159 0.000 0.988 125 H CA -0.644 55.286 56.048 -0.197 0.000 1.449 125 H CB 2.313 32.166 29.762 0.151 0.000 1.749 125 H HN -0.120 7.650 8.280 -0.849 0.000 0.501 126 I N 1.770 122.072 120.570 -0.448 0.000 2.441 126 I HA 0.688 nan 4.170 nan 0.000 0.295 126 I C -1.946 174.081 176.117 -0.150 0.000 0.994 126 I CA -2.206 58.957 61.300 -0.227 0.000 1.144 126 I CB 2.799 40.658 38.000 -0.235 0.000 1.314 126 I HN 0.987 8.693 8.210 -0.638 0.122 0.445 127 T N 5.982 120.642 114.554 0.178 0.000 2.909 127 T HA 0.369 nan 4.350 nan 0.000 0.289 127 T C -0.217 174.880 174.700 0.660 0.000 1.005 127 T CA 0.374 62.710 62.100 0.393 0.000 1.084 127 T CB 1.389 70.484 68.868 0.378 0.000 0.975 127 T HN -0.038 8.319 8.240 0.195 0.000 0.509 128 G N 2.871 112.113 108.800 0.737 0.000 2.327 128 G HA2 0.147 nan 3.960 nan 0.000 0.302 128 G HA3 0.147 nan 3.960 nan 0.000 0.302 128 G C -2.029 173.059 174.900 0.313 0.000 1.113 128 G CA -0.693 44.742 45.100 0.559 0.000 0.921 128 G HN -0.174 8.515 8.290 0.664 0.000 0.425 129 T N 4.995 119.661 114.554 0.185 0.000 2.749 129 T HA 0.160 nan 4.350 nan 0.000 0.287 129 T C -0.645 174.094 174.700 0.066 0.000 0.970 129 T CA -1.326 60.858 62.100 0.140 0.000 0.980 129 T CB 0.761 69.693 68.868 0.107 0.000 0.924 129 T HN -0.496 7.827 8.240 0.138 0.000 0.456 130 R N 6.764 127.312 120.500 0.081 0.000 2.338 130 R HA 0.427 nan 4.340 nan 0.000 0.317 130 R C -0.418 175.902 176.300 0.034 0.000 0.968 130 R CA -0.771 55.352 56.100 0.037 0.000 0.849 130 R CB 1.001 31.329 30.300 0.045 0.000 1.128 130 R HN -0.163 8.182 8.270 0.125 0.000 0.448 135 T N 1.634 116.159 114.554 -0.048 0.000 4.454 135 T HA -0.060 nan 4.350 nan 0.000 0.208 135 T C -0.898 173.785 174.700 -0.029 0.000 0.828 135 T CA 0.834 62.916 62.100 -0.031 0.000 1.476 135 T CB -1.702 67.154 68.868 -0.020 0.000 1.336 135 T HN -0.212 8.003 8.240 -0.043 0.000 0.895 142 K N -0.808 119.620 120.400 0.047 0.000 2.556 142 K HA 0.222 nan 4.320 nan 0.000 0.289 142 K C -2.242 174.346 176.600 -0.019 0.000 1.040 142 K CA -0.418 55.869 56.287 0.000 0.000 0.894 142 K CB 1.990 34.479 32.500 -0.018 0.000 1.547 142 K HN -0.127 8.141 8.250 0.031 0.000 0.417 143 N N -0.466 118.206 118.700 -0.046 0.000 2.666 143 N HA -0.046 nan 4.740 nan 0.000 0.260 143 N C -0.974 174.506 175.510 -0.050 0.000 1.077 143 N CA 0.416 53.442 53.050 -0.041 0.000 1.026 143 N CB 1.987 40.452 38.487 -0.038 0.000 1.653 143 N HN -0.198 8.138 8.380 -0.072 0.000 0.533 144 E N 2.485 122.665 120.200 -0.033 0.000 3.285 144 E HA -0.471 nan 4.350 nan 0.000 0.364 144 E C 0.472 177.050 176.600 -0.037 0.000 1.168 144 E CA 3.156 59.540 56.400 -0.027 0.000 1.473 144 E CB -0.175 29.514 29.700 -0.020 0.000 1.456 144 E HN 0.460 8.805 8.360 -0.025 0.000 0.376 145 K N 0.853 121.228 120.400 -0.043 0.000 1.969 145 K HA -0.127 nan 4.320 nan 0.000 0.216 145 K C -0.473 176.042 176.600 -0.141 0.000 1.048 145 K CA 1.274 57.525 56.287 -0.059 0.000 0.948 145 K CB -0.102 32.376 32.500 -0.037 0.000 0.726 145 K HN 0.161 8.389 8.250 -0.036 0.000 0.442 146 A N -0.843 121.847 122.820 -0.218 0.000 2.350 146 A HA 0.242 nan 4.320 nan 0.000 0.324 146 A C -1.155 176.263 177.584 -0.275 0.000 1.118 146 A CA -1.068 50.702 52.037 -0.445 0.000 0.783 146 A CB 1.732 20.345 19.000 -0.644 0.000 1.236 146 A HN -0.399 7.656 8.150 -0.158 0.000 0.457 147 L N 0.780 121.830 121.223 -0.288 0.000 2.468 147 L HA 0.328 nan 4.340 nan 0.000 0.254 147 L C 0.445 177.240 176.870 -0.124 0.000 1.171 147 L CA -0.240 54.427 54.840 -0.288 0.000 0.809 147 L CB 0.310 41.971 42.059 -0.663 0.000 1.155 147 L HN 0.188 8.278 8.230 -0.234 0.000 0.473 148 G N -0.961 107.902 108.800 0.105 0.000 2.740 148 G HA2 -0.411 nan 3.960 nan 0.000 0.250 148 G HA3 -0.411 nan 3.960 nan 0.000 0.250 148 G C -1.726 173.253 174.900 0.132 0.000 1.358 148 G CA -0.016 45.244 45.100 0.266 0.000 0.897 148 G HN 0.031 8.262 8.290 0.095 0.116 0.567 149 R N 0.675 121.252 120.500 0.128 0.000 2.437 149 R HA 0.187 nan 4.340 nan 0.000 0.310 149 R C -0.508 175.818 176.300 0.042 0.000 0.955 149 R CA -1.520 54.605 56.100 0.042 0.000 0.851 149 R CB 1.763 32.068 30.300 0.009 0.000 1.161 149 R HN 0.508 8.767 8.270 0.167 0.111 0.446 150 K N 5.087 125.472 120.400 -0.025 0.000 2.448 150 K HA -0.023 nan 4.320 nan 0.000 0.278 150 K C -0.369 176.174 176.600 -0.096 0.000 1.009 150 K CA 0.366 56.616 56.287 -0.062 0.000 0.995 150 K CB 0.424 32.707 32.500 -0.362 0.000 0.917 150 K HN 0.405 8.612 8.250 -0.072 0.000 0.481 151 I N 6.153 126.687 120.570 -0.060 0.000 2.342 151 I HA -0.071 nan 4.170 nan 0.000 0.291 151 I C -1.038 174.938 176.117 -0.236 0.000 1.010 151 I CA 0.154 61.322 61.300 -0.220 0.000 1.308 151 I CB 0.192 38.003 38.000 -0.314 0.000 1.400 151 I HN 0.305 8.554 8.210 0.066 0.000 0.488 152 N N 2.650 121.171 118.700 -0.298 0.000 2.232 152 N HA 0.081 nan 4.740 nan 0.000 0.240 152 N C -0.538 174.848 175.510 -0.207 0.000 1.307 152 N CA -0.264 52.679 53.050 -0.178 0.000 0.859 152 N CB 0.390 38.813 38.487 -0.107 0.000 1.260 152 N HN 0.324 8.515 8.380 -0.314 0.000 0.501 153 S N -0.997 114.458 115.700 -0.408 0.000 2.573 153 S HA 0.107 nan 4.470 nan 0.000 0.244 153 S C 0.336 174.824 174.600 -0.186 0.000 0.984 153 S CA -0.446 57.595 58.200 -0.265 0.000 1.001 153 S CB 0.085 63.129 63.200 -0.260 0.000 0.788 153 S HN -0.203 7.724 8.310 -0.638 0.000 0.456 154 W N 0.886 122.215 121.300 0.050 0.000 1.644 154 W HA -0.102 nan 4.660 nan 0.000 0.429 154 W C -0.206 176.355 176.519 0.069 0.000 1.980 154 W CA 0.204 57.596 57.345 0.079 0.000 2.191 154 W CB 0.795 30.326 29.460 0.117 0.000 1.542 154 W HN -0.726 7.283 8.180 -0.158 0.076 0.799 155 E N -2.240 118.183 120.200 0.371 0.000 2.478 155 E HA 0.138 nan 4.350 nan 0.000 0.293 155 E C -1.638 175.063 176.600 0.169 0.000 1.011 155 E CA -0.605 55.922 56.400 0.213 0.000 0.834 155 E CB 2.355 32.151 29.700 0.159 0.000 1.226 155 E HN -0.147 8.480 8.360 0.445 0.000 0.419 160 G N 0.894 109.502 108.800 -0.319 0.000 4.008 160 G HA2 0.135 nan 3.960 nan 0.000 0.278 160 G HA3 0.135 nan 3.960 nan 0.000 0.278 160 G C -1.544 173.200 174.900 -0.259 0.000 1.021 160 G CA 0.551 45.279 45.100 -0.618 0.000 0.833 160 G HN -0.069 8.137 8.290 -0.141 0.000 0.454 161 H N -2.758 116.342 119.070 0.049 0.000 2.999 161 H HA -0.278 nan 4.556 nan 0.000 0.262 161 H C -1.973 173.546 175.328 0.319 0.000 1.240 161 H CA -0.051 56.090 56.048 0.155 0.000 1.115 161 H CB -0.715 29.160 29.762 0.189 0.000 1.274 161 H HN 0.005 8.210 8.280 -0.124 0.000 0.358 162 S N -2.000 113.933 115.700 0.388 0.000 2.482 162 S HA 0.523 nan 4.470 nan 0.000 0.303 162 S C -1.460 173.379 174.600 0.398 0.000 1.091 162 S CA -0.823 57.629 58.200 0.420 0.000 1.057 162 S CB 1.664 65.020 63.200 0.259 0.000 1.031 162 S HN -0.704 7.756 8.310 0.250 0.000 0.485 163 F N -0.082 119.944 119.950 0.127 0.000 2.726 163 F HA 0.526 nan 4.527 nan 0.000 0.324 163 F C -2.610 173.222 175.800 0.053 0.000 1.140 163 F CA -1.263 56.783 58.000 0.077 0.000 0.964 163 F CB 2.498 41.536 39.000 0.063 0.000 1.399 163 F HN 0.352 8.831 8.300 0.299 0.000 0.491 164 L N -0.647 120.542 121.223 -0.057 0.000 2.596 164 L HA 0.303 nan 4.340 nan 0.000 0.265 164 L C -2.080 174.787 176.870 -0.005 0.000 0.962 164 L CA -0.132 54.596 54.840 -0.186 0.000 0.891 164 L CB 2.906 44.920 42.059 -0.076 0.000 1.248 164 L HN 0.043 8.418 8.230 0.242 0.000 0.410 165 S N 3.557 119.233 115.700 -0.040 0.000 2.659 165 S HA 0.281 nan 4.470 nan 0.000 0.312 165 S C -0.530 174.068 174.600 -0.003 0.000 1.114 165 S CA -1.426 56.824 58.200 0.083 0.000 1.063 165 S CB 1.272 64.622 63.200 0.250 0.000 0.996 165 S HN 0.538 8.723 8.310 -0.208 0.000 0.478 166 N N 4.777 123.464 118.700 -0.021 0.000 2.735 166 N HA -0.416 nan 4.740 nan 0.000 0.248 166 N C -2.440 172.806 175.510 -0.440 0.000 1.083 166 N CA 1.786 54.785 53.050 -0.084 0.000 0.703 166 N CB -0.670 37.848 38.487 0.052 0.000 1.005 166 N HN 0.691 9.088 8.380 0.029 0.000 0.550 167 L N -5.993 114.886 121.223 -0.574 0.000 2.724 167 L HA 0.309 nan 4.340 nan 0.000 0.258 167 L C -2.016 174.663 176.870 -0.318 0.000 0.967 167 L CA -0.109 54.347 54.840 -0.639 0.000 0.891 167 L CB 4.878 46.710 42.059 -0.380 0.000 1.456 167 L HN -0.851 7.158 8.230 -0.335 0.020 0.416 168 H N -1.774 117.178 119.070 -0.196 0.000 2.949 168 H HA 0.293 nan 4.556 nan 0.000 0.356 168 H C -2.313 173.003 175.328 -0.019 0.000 1.212 168 H CA -2.297 53.725 56.048 -0.044 0.000 1.136 168 H CB 3.288 33.100 29.762 0.083 0.000 1.869 168 H HN 0.180 8.154 8.280 -0.509 0.000 0.556 169 L N -0.634 120.718 121.223 0.216 0.000 2.307 169 L HA 0.534 nan 4.340 nan 0.000 0.284 169 L C -1.107 175.918 176.870 0.259 0.000 1.023 169 L CA -1.070 53.868 54.840 0.164 0.000 0.810 169 L CB 2.288 44.425 42.059 0.130 0.000 1.231 169 L HN 0.224 8.609 8.230 0.258 0.000 0.423 170 R N 5.712 126.337 120.500 0.209 0.000 2.535 170 R HA 0.234 nan 4.340 nan 0.000 0.274 170 R C -1.295 175.072 176.300 0.113 0.000 1.090 170 R CA -0.492 55.714 56.100 0.177 0.000 0.930 170 R CB 1.972 32.413 30.300 0.235 0.000 1.223 170 R HN 0.436 8.804 8.270 0.163 0.000 0.441 171 N N 4.350 123.093 118.700 0.072 0.000 2.681 171 N HA -0.354 nan 4.740 nan 0.000 0.250 171 N C -0.713 174.825 175.510 0.046 0.000 1.133 171 N CA 0.716 53.781 53.050 0.024 0.000 0.732 171 N CB -1.190 37.283 38.487 -0.024 0.000 1.107 171 N HN 0.783 9.205 8.380 0.069 0.000 0.559 172 G N -7.620 101.258 108.800 0.130 0.000 2.147 172 G HA2 -0.448 nan 3.960 nan 0.000 0.244 172 G HA3 -0.448 nan 3.960 nan 0.000 0.244 172 G C -1.562 173.535 174.900 0.329 0.000 1.005 172 G CA 0.099 45.343 45.100 0.240 0.000 0.713 172 G HN 0.233 8.563 8.290 0.139 0.044 0.515 173 E N -1.973 118.382 120.200 0.259 0.000 2.256 173 E HA 0.487 nan 4.350 nan 0.000 0.267 173 E C -1.415 175.305 176.600 0.199 0.000 0.892 173 E CA -2.338 54.245 56.400 0.304 0.000 0.775 173 E CB 3.386 33.232 29.700 0.243 0.000 1.207 173 E HN -0.317 7.993 8.360 0.193 0.166 0.420 174 L N 2.455 123.789 121.223 0.184 0.000 2.261 174 L HA 0.381 nan 4.340 nan 0.000 0.289 174 L C -1.004 175.776 176.870 -0.149 0.000 1.059 174 L CA -0.487 54.306 54.840 -0.079 0.000 0.816 174 L CB 0.339 42.235 42.059 -0.273 0.000 1.191 174 L HN 0.700 9.138 8.230 0.347 0.000 0.431 175 V N 6.669 126.405 119.914 -0.296 0.000 2.461 175 V HA 0.298 nan 4.120 nan 0.000 0.275 175 V C -0.179 175.755 176.094 -0.268 0.000 1.047 175 V CA -0.430 61.680 62.300 -0.317 0.000 0.955 175 V CB 0.103 31.578 31.823 -0.580 0.000 0.988 175 V HN 0.296 8.253 8.190 -0.388 0.000 0.471 176 I N 6.532 127.019 120.570 -0.139 0.000 2.441 176 I HA 0.146 nan 4.170 nan 0.000 0.287 176 I C 0.387 176.595 176.117 0.151 0.000 1.049 176 I CA -1.267 59.971 61.300 -0.103 0.000 1.381 176 I CB -0.933 36.972 38.000 -0.158 0.000 1.409 176 I HN 0.636 8.784 8.210 -0.104 0.000 0.523 177 H N 7.098 126.158 119.070 -0.017 0.000 2.422 177 H HA 0.123 nan 4.556 nan 0.000 0.303 177 H C -0.026 175.346 175.328 0.074 0.000 1.033 177 H CA 0.681 56.756 56.048 0.046 0.000 1.335 177 H CB 1.420 31.223 29.762 0.069 0.000 1.458 177 H HN 0.617 8.958 8.280 0.102 0.000 0.556 178 E N -0.798 119.561 120.200 0.264 0.000 2.216 178 E HA 0.093 nan 4.350 nan 0.000 0.279 178 E C -1.810 174.928 176.600 0.231 0.000 0.997 178 E CA -0.846 55.678 56.400 0.207 0.000 0.817 178 E CB 1.815 31.627 29.700 0.187 0.000 1.096 178 E HN -0.289 8.238 8.360 0.279 0.000 0.393 179 K N 2.101 122.576 120.400 0.124 0.000 2.276 179 K HA 0.045 nan 4.320 nan 0.000 0.283 179 K C -0.579 176.011 176.600 -0.016 0.000 1.044 179 K CA 0.027 56.370 56.287 0.093 0.000 0.944 179 K CB 0.576 33.096 32.500 0.034 0.000 1.012 179 K HN 0.186 8.487 8.250 0.085 0.000 0.472 180 G N 3.920 112.697 108.800 -0.038 0.000 2.320 180 G HA2 0.059 nan 3.960 nan 0.000 0.297 180 G HA3 0.059 nan 3.960 nan 0.000 0.297 180 G C -2.546 172.184 174.900 -0.284 0.000 1.344 180 G CA 0.349 45.223 45.100 -0.376 0.000 0.851 180 G HN 0.035 8.405 8.290 0.134 0.000 0.567 181 F N -0.652 119.204 119.950 -0.157 0.000 2.443 181 F HA 0.485 nan 4.527 nan 0.000 0.353 181 F C -0.691 174.952 175.800 -0.262 0.000 1.101 181 F CA -1.870 56.072 58.000 -0.097 0.000 1.226 181 F CB 0.329 39.283 39.000 -0.075 0.000 1.140 181 F HN 0.357 8.115 8.300 -0.903 0.000 0.557 182 Y N 1.397 121.804 120.300 0.178 0.000 2.406 182 Y HA 0.314 nan 4.550 nan 0.000 0.340 182 Y C -1.519 174.364 175.900 -0.029 0.000 0.975 182 Y CA -1.606 56.510 58.100 0.028 0.000 1.056 182 Y CB 3.881 42.349 38.460 0.012 0.000 1.210 182 Y HN 0.885 9.291 8.280 0.402 0.116 0.448 183 Y N 5.920 126.056 120.300 -0.273 0.000 2.556 183 Y HA 0.155 nan 4.550 nan 0.000 0.352 183 Y C -1.610 174.238 175.900 -0.086 0.000 1.006 183 Y CA -0.449 57.475 58.100 -0.293 0.000 1.277 183 Y CB -0.008 38.014 38.460 -0.730 0.000 1.136 183 Y HN 0.238 8.302 8.280 -0.359 0.000 0.523 184 I N 9.412 129.843 120.570 -0.231 0.000 2.385 184 I HA 0.264 nan 4.170 nan 0.000 0.294 184 I C -2.073 173.924 176.117 -0.201 0.000 0.988 184 I CA -0.442 60.763 61.300 -0.158 0.000 1.265 184 I CB 1.474 39.406 38.000 -0.113 0.000 1.388 184 I HN 0.365 8.496 8.210 -0.131 0.000 0.480 185 Y N 3.562 123.799 120.300 -0.105 0.000 2.597 185 Y HA 0.799 nan 4.550 nan 0.000 0.340 185 Y C -2.789 173.111 175.900 0.001 0.000 1.097 185 Y CA -2.367 55.650 58.100 -0.139 0.000 1.037 185 Y CB 3.272 41.762 38.460 0.049 0.000 1.305 185 Y HN 0.107 8.117 8.280 -0.451 0.000 0.463 186 S N -1.109 114.533 115.700 -0.096 0.000 2.543 186 S HA 0.396 nan 4.470 nan 0.000 0.273 186 S C -2.515 172.047 174.600 -0.063 0.000 1.152 186 S CA -0.773 57.422 58.200 -0.007 0.000 0.910 186 S CB 2.763 65.956 63.200 -0.012 0.000 1.105 186 S HN 0.454 8.587 8.310 -0.294 0.000 0.465 187 Q N 6.007 125.743 119.800 -0.106 0.000 2.327 187 Q HA 0.502 nan 4.340 nan 0.000 0.270 187 Q C -1.558 174.347 176.000 -0.157 0.000 1.022 187 Q CA -1.551 54.134 55.803 -0.197 0.000 0.773 187 Q CB 3.521 31.910 28.738 -0.581 0.000 1.251 187 Q HN 0.347 8.534 8.270 -0.138 0.000 0.457 188 T N 4.629 119.204 114.554 0.035 0.000 2.788 188 T HA 0.370 nan 4.350 nan 0.000 0.296 188 T C -0.976 173.799 174.700 0.125 0.000 1.009 188 T CA -2.217 59.905 62.100 0.037 0.000 0.949 188 T CB 0.285 69.144 68.868 -0.014 0.000 0.946 188 T HN 0.204 8.602 8.240 0.105 -0.094 0.453 189 Y N 8.242 128.501 120.300 -0.068 0.000 2.531 189 Y HA 0.051 nan 4.550 nan 0.000 0.347 189 Y C -2.211 173.668 175.900 -0.034 0.000 1.024 189 Y CA -3.192 54.924 58.100 0.026 0.000 1.306 189 Y CB 0.081 38.558 38.460 0.027 0.000 1.149 189 Y HN 0.269 8.639 8.280 0.150 0.000 0.527 190 F N 8.924 128.982 119.950 0.180 0.000 2.411 190 F HA 0.300 nan 4.527 nan 0.000 0.355 190 F C -1.466 174.217 175.800 -0.196 0.000 1.117 190 F CA 0.072 58.077 58.000 0.007 0.000 1.139 190 F CB 0.685 39.763 39.000 0.130 0.000 1.120 190 F HN 0.157 8.851 8.300 0.822 0.099 0.493 206 M N 2.433 121.775 119.600 -0.429 0.000 2.261 206 M HA 0.146 nan 4.480 nan 0.000 0.349 206 M C -1.115 174.822 176.300 -0.604 0.000 1.305 206 M CA -0.236 54.645 55.300 -0.698 0.000 1.240 206 M CB -0.180 31.628 32.600 -1.321 0.000 1.394 206 M HN 0.084 8.022 8.290 -0.444 0.085 0.438 207 V N 4.741 124.441 119.914 -0.357 0.000 2.417 207 V HA 0.469 nan 4.120 nan 0.000 0.291 207 V C -1.654 174.163 176.094 -0.462 0.000 1.024 207 V CA -1.582 60.476 62.300 -0.403 0.000 0.861 207 V CB 0.834 32.388 31.823 -0.449 0.000 0.985 207 V HN 1.194 9.245 8.190 -0.232 0.000 0.436 208 Q N 5.692 125.283 119.800 -0.349 0.000 2.241 208 Q HA 0.714 nan 4.340 nan 0.000 0.254 208 Q C -1.391 174.362 176.000 -0.411 0.000 0.917 208 Q CA -1.492 54.184 55.803 -0.211 0.000 0.919 208 Q CB 3.276 32.028 28.738 0.024 0.000 1.237 208 Q HN 0.970 8.970 8.270 -0.275 0.105 0.434 209 Y N 3.300 123.622 120.300 0.036 0.000 2.562 209 Y HA 0.834 nan 4.550 nan 0.000 0.343 209 Y C -0.541 175.257 175.900 -0.169 0.000 1.025 209 Y CA -2.163 55.890 58.100 -0.078 0.000 1.082 209 Y CB 4.388 42.874 38.460 0.043 0.000 1.264 209 Y HN 1.140 9.341 8.280 0.033 0.098 0.478 210 I N -0.390 120.049 120.570 -0.219 0.000 2.540 210 I HA 0.303 nan 4.170 nan 0.000 0.280 210 I C -1.997 173.738 176.117 -0.636 0.000 1.083 210 I CA -0.208 60.884 61.300 -0.347 0.000 1.080 210 I CB 1.822 39.649 38.000 -0.287 0.000 1.205 210 I HN 0.207 8.223 8.210 -0.323 0.000 0.459 211 Y N 6.922 126.806 120.300 -0.694 0.000 2.432 211 Y HA 0.476 nan 4.550 nan 0.000 0.322 211 Y C -1.599 173.902 175.900 -0.664 0.000 1.246 211 Y CA -1.292 56.319 58.100 -0.815 0.000 1.268 211 Y CB 2.882 40.560 38.460 -1.302 0.000 1.276 211 Y HN 0.912 8.813 8.280 -0.631 0.000 0.499 212 K N -0.302 119.913 120.400 -0.308 0.000 2.443 212 K HA 0.567 nan 4.320 nan 0.000 0.252 212 K C -2.072 174.472 176.600 -0.094 0.000 0.933 212 K CA -1.158 55.030 56.287 -0.165 0.000 0.792 212 K CB 4.112 36.499 32.500 -0.189 0.000 1.185 212 K HN 0.446 8.538 8.250 -0.263 0.000 0.425 213 Y N 6.072 126.408 120.300 0.060 0.000 2.417 213 Y HA 0.241 nan 4.550 nan 0.000 0.336 213 Y C -1.420 174.530 175.900 0.083 0.000 0.961 213 Y CA -0.413 57.756 58.100 0.114 0.000 1.215 213 Y CB 1.469 40.027 38.460 0.163 0.000 1.120 213 Y HN 1.201 9.500 8.280 0.242 0.126 0.499 214 T N 5.381 120.055 114.554 0.199 0.000 2.893 214 T HA 0.308 nan 4.350 nan 0.000 0.281 214 T C 0.203 175.028 174.700 0.207 0.000 1.027 214 T CA -2.616 59.581 62.100 0.163 0.000 0.953 214 T CB 1.243 70.172 68.868 0.100 0.000 1.434 214 T HN 0.226 8.551 8.240 0.143 0.000 0.597 215 S N 1.915 117.716 115.700 0.170 0.000 3.033 215 S HA 0.038 nan 4.470 nan 0.000 0.258 215 S C -0.921 173.805 174.600 0.210 0.000 1.207 215 S CA 0.943 59.237 58.200 0.157 0.000 1.248 215 S CB -1.600 61.669 63.200 0.114 0.000 0.932 215 S HN 0.444 8.839 8.310 0.141 0.000 0.472 216 Y N 2.349 122.701 120.300 0.085 0.000 2.361 216 Y HA 0.216 nan 4.550 nan 0.000 0.328 216 Y C -2.365 173.591 175.900 0.092 0.000 1.044 216 Y CA -2.200 55.940 58.100 0.066 0.000 1.085 216 Y CB 1.433 39.917 38.460 0.039 0.000 1.194 216 Y HN -0.280 8.060 8.280 0.313 0.128 0.438 217 P HA -0.367 nan 4.420 nan 0.000 0.226 217 P C -1.512 175.879 177.300 0.150 0.000 1.154 217 P CA 1.567 64.638 63.100 -0.048 0.000 0.901 217 P CB 0.194 31.741 31.700 -0.256 0.000 0.788 218 D N -4.361 116.196 120.400 0.262 0.000 2.269 218 D HA 0.275 nan 4.640 nan 0.000 0.244 218 D C -1.947 174.345 176.300 -0.014 0.000 0.992 218 D CA -2.549 51.568 54.000 0.195 0.000 0.894 218 D CB 0.831 41.759 40.800 0.213 0.000 1.248 218 D HN -0.531 8.056 8.370 0.410 0.028 0.468 219 P HA 0.109 nan 4.420 nan 0.000 0.271 219 P C -1.248 175.964 177.300 -0.146 0.000 1.216 219 P CA -0.225 62.515 63.100 -0.600 0.000 0.771 219 P CB 0.816 32.110 31.700 -0.678 0.000 0.864 220 I N 4.858 125.347 120.570 -0.134 0.000 2.312 220 I HA 0.042 nan 4.170 nan 0.000 0.290 220 I C -0.880 175.134 176.117 -0.171 0.000 1.008 220 I CA -0.966 60.264 61.300 -0.117 0.000 1.226 220 I CB 1.459 39.354 38.000 -0.175 0.000 1.371 220 I HN 0.603 8.676 8.210 -0.228 0.000 0.468 221 L N 8.274 129.347 121.223 -0.250 0.000 2.410 221 L HA 0.022 nan 4.340 nan 0.000 0.273 221 L C -1.095 175.504 176.870 -0.452 0.000 1.144 221 L CA 1.088 55.516 54.840 -0.686 0.000 0.863 221 L CB 0.453 42.137 42.059 -0.625 0.000 1.140 221 L HN 0.169 8.333 8.230 -0.110 0.000 0.463 222 L N 7.071 127.956 121.223 -0.564 0.000 2.262 222 L HA 0.074 nan 4.340 nan 0.000 0.197 222 L C 0.420 177.142 176.870 -0.247 0.000 1.073 222 L CA 1.710 56.221 54.840 -0.549 0.000 0.800 222 L CB 0.964 42.272 42.059 -1.252 0.000 0.987 222 L HN 0.963 8.762 8.230 -0.718 0.000 0.470 223 M N -5.034 114.395 119.600 -0.285 0.000 2.658 223 M HA 0.422 nan 4.480 nan 0.000 0.295 223 M C -2.433 173.811 176.300 -0.093 0.000 1.248 223 M CA -0.554 54.694 55.300 -0.087 0.000 0.843 223 M CB 4.289 36.877 32.600 -0.019 0.000 1.749 223 M HN -0.732 7.301 8.290 -0.429 0.000 0.464 224 K N -0.704 119.681 120.400 -0.025 0.000 2.588 224 K HA 0.370 nan 4.320 nan 0.000 0.250 224 K C -1.792 174.782 176.600 -0.043 0.000 0.972 224 K CA -0.796 55.485 56.287 -0.010 0.000 0.821 224 K CB 2.789 35.356 32.500 0.111 0.000 1.249 224 K HN 0.284 8.532 8.250 -0.003 0.000 0.442 225 S N 4.998 120.639 115.700 -0.099 0.000 2.530 225 S HA 0.269 nan 4.470 nan 0.000 0.322 225 S C -2.124 172.399 174.600 -0.128 0.000 1.085 225 S CA -1.534 56.627 58.200 -0.065 0.000 1.096 225 S CB 1.563 64.754 63.200 -0.016 0.000 0.988 225 S HN 0.765 8.873 8.310 -0.158 0.108 0.466 226 A N 5.539 128.299 122.820 -0.100 0.000 2.340 226 A HA 0.651 nan 4.320 nan 0.000 0.331 226 A C -1.340 176.177 177.584 -0.111 0.000 1.140 226 A CA -0.968 50.987 52.037 -0.138 0.000 0.801 226 A CB 2.012 20.952 19.000 -0.100 0.000 1.234 226 A HN 0.342 8.459 8.150 -0.056 0.000 0.469 227 R N -1.277 119.117 120.500 -0.176 0.000 2.799 227 R HA 0.324 nan 4.340 nan 0.000 0.270 227 R C -2.600 173.571 176.300 -0.214 0.000 1.010 227 R CA -2.827 53.188 56.100 -0.142 0.000 0.916 227 R CB 4.340 34.569 30.300 -0.118 0.000 1.228 227 R HN 0.171 8.192 8.270 -0.249 0.099 0.469 228 N N -1.405 117.197 118.700 -0.163 0.000 2.310 228 N HA 0.243 nan 4.740 nan 0.000 0.292 228 N C -0.644 174.747 175.510 -0.199 0.000 1.049 228 N CA -0.800 52.132 53.050 -0.195 0.000 0.849 228 N CB 2.306 40.731 38.487 -0.104 0.000 1.532 228 N HN -0.094 8.246 8.380 -0.067 0.000 0.479 229 S N 1.378 116.891 115.700 -0.313 0.000 2.640 229 S HA 0.330 nan 4.470 nan 0.000 0.262 229 S C 0.005 174.626 174.600 0.035 0.000 1.232 229 S CA -0.470 57.604 58.200 -0.209 0.000 0.988 229 S CB 1.022 64.104 63.200 -0.196 0.000 1.034 229 S HN 0.140 8.255 8.310 -0.326 0.000 0.569 238 G N -0.264 108.749 108.800 0.356 0.000 2.706 238 G HA2 0.376 nan 3.960 nan 0.000 0.297 238 G HA3 0.376 nan 3.960 nan 0.000 0.297 238 G C -1.996 173.132 174.900 0.380 0.000 1.403 238 G CA 0.073 45.387 45.100 0.357 0.000 0.954 238 G HN -0.081 8.452 8.290 0.405 0.000 0.500 239 L N 0.468 121.806 121.223 0.191 0.000 2.427 239 L HA 0.220 nan 4.340 nan 0.000 0.264 239 L C -0.741 176.115 176.870 -0.023 0.000 0.989 239 L CA -0.188 54.791 54.840 0.233 0.000 0.865 239 L CB 1.124 43.314 42.059 0.219 0.000 1.209 239 L HN 0.164 8.347 8.230 -0.078 0.000 0.430 240 Y N 3.305 123.825 120.300 0.367 0.000 2.662 240 Y HA 0.234 nan 4.550 nan 0.000 0.358 240 Y C -0.499 175.671 175.900 0.449 0.000 1.041 240 Y CA -1.512 56.765 58.100 0.296 0.000 1.184 240 Y CB 0.151 38.694 38.460 0.138 0.000 1.114 240 Y HN 0.625 9.277 8.280 0.619 0.000 0.650 241 S N 2.390 118.372 115.700 0.470 0.000 2.592 241 S HA 0.325 nan 4.470 nan 0.000 0.271 241 S C -0.863 173.936 174.600 0.332 0.000 1.326 241 S CA 0.168 58.608 58.200 0.401 0.000 1.024 241 S CB 0.917 64.172 63.200 0.092 0.000 0.921 241 S HN 0.046 8.543 8.310 0.311 0.000 0.527 242 I N 2.537 123.301 120.570 0.322 0.000 2.529 242 I HA 0.142 nan 4.170 nan 0.000 0.284 242 I C -2.237 174.023 176.117 0.238 0.000 1.088 242 I CA -0.366 61.094 61.300 0.265 0.000 1.062 242 I CB 3.268 41.428 38.000 0.266 0.000 1.218 242 I HN -0.170 8.228 8.210 0.313 0.000 0.442 243 Y N 9.413 129.801 120.300 0.147 0.000 2.409 243 Y HA 0.499 nan 4.550 nan 0.000 0.339 243 Y C -1.839 174.167 175.900 0.176 0.000 1.033 243 Y CA -1.125 57.085 58.100 0.183 0.000 1.094 243 Y CB 2.023 40.612 38.460 0.216 0.000 1.210 243 Y HN 0.036 8.520 8.280 0.340 0.000 0.456 244 Q N 5.863 125.456 119.800 -0.345 0.000 2.386 244 Q HA 0.357 nan 4.340 nan 0.000 0.274 244 Q C -2.814 173.033 176.000 -0.255 0.000 1.011 244 Q CA -0.962 54.785 55.803 -0.095 0.000 0.867 244 Q CB 4.172 32.905 28.738 -0.010 0.000 1.409 244 Q HN 0.271 8.057 8.270 -0.807 0.000 0.395 245 G N -0.509 108.286 108.800 -0.008 0.000 2.687 245 G HA2 0.670 nan 3.960 nan 0.000 0.291 245 G HA3 0.670 nan 3.960 nan 0.000 0.291 245 G C -2.078 172.725 174.900 -0.161 0.000 1.420 245 G CA -0.812 44.201 45.100 -0.145 0.000 0.796 245 G HN 0.042 8.415 8.290 0.138 0.000 0.485 246 G N -2.748 105.781 108.800 -0.450 0.000 2.404 246 G HA2 -0.014 nan 3.960 nan 0.000 0.298 246 G HA3 -0.014 nan 3.960 nan 0.000 0.298 246 G C -2.761 172.006 174.900 -0.221 0.000 1.577 246 G CA 0.168 45.143 45.100 -0.209 0.000 0.847 246 G HN -0.016 7.763 8.290 -0.852 0.000 0.598 247 I N 0.943 121.370 120.570 -0.239 0.000 2.529 247 I HA 0.367 nan 4.170 nan 0.000 0.284 247 I C -0.798 175.056 176.117 -0.439 0.000 1.082 247 I CA 0.930 62.132 61.300 -0.163 0.000 1.406 247 I CB 0.723 38.646 38.000 -0.128 0.000 1.405 247 I HN 0.222 8.310 8.210 -0.203 0.000 0.548 248 F N 5.896 125.864 119.950 0.030 0.000 2.608 248 F HA 0.217 nan 4.527 nan 0.000 0.309 248 F C -1.510 174.403 175.800 0.188 0.000 1.103 248 F CA -1.142 56.892 58.000 0.057 0.000 0.954 248 F CB 4.872 43.876 39.000 0.006 0.000 1.267 248 F HN 0.568 8.900 8.300 0.236 0.110 0.444 249 E N 3.753 124.182 120.200 0.381 0.000 2.229 249 E HA 0.536 nan 4.350 nan 0.000 0.283 249 E C -1.615 175.158 176.600 0.289 0.000 1.030 249 E CA -0.260 56.377 56.400 0.395 0.000 0.836 249 E CB 0.621 30.541 29.700 0.367 0.000 1.068 249 E HN 0.393 8.939 8.360 0.311 0.000 0.401 250 L N 5.896 127.292 121.223 0.288 0.000 2.354 250 L HA 0.494 nan 4.340 nan 0.000 0.264 250 L C -1.317 175.648 176.870 0.158 0.000 1.008 250 L CA -1.642 53.315 54.840 0.195 0.000 0.819 250 L CB 3.428 45.570 42.059 0.138 0.000 1.339 250 L HN 0.221 8.656 8.230 0.342 0.000 0.420 251 K N 0.301 120.763 120.400 0.104 0.000 2.221 251 K HA 0.245 nan 4.320 nan 0.000 0.243 251 K C -1.371 175.277 176.600 0.079 0.000 0.968 251 K CA -1.910 54.429 56.287 0.087 0.000 0.846 251 K CB 2.130 34.674 32.500 0.073 0.000 1.141 251 K HN -0.346 8.363 8.250 0.087 -0.406 0.434 252 E N 2.349 122.595 120.200 0.077 0.000 2.585 252 E HA -0.393 nan 4.350 nan 0.000 0.252 252 E C -0.131 176.506 176.600 0.062 0.000 0.981 252 E CA 2.011 58.456 56.400 0.074 0.000 0.943 252 E CB -0.365 29.372 29.700 0.061 0.000 0.923 252 E HN 0.401 8.804 8.360 0.071 0.000 0.486 253 N N 3.557 122.294 118.700 0.062 0.000 3.016 253 N HA -0.424 nan 4.740 nan 0.000 0.223 253 N C -1.036 174.507 175.510 0.055 0.000 0.922 253 N CA 1.083 54.168 53.050 0.057 0.000 0.998 253 N CB -1.184 37.336 38.487 0.055 0.000 1.064 253 N HN 0.843 9.150 8.380 0.072 0.116 0.566 254 D N 0.449 120.875 120.400 0.043 0.000 2.389 254 D HA 0.094 nan 4.640 nan 0.000 0.247 254 D C -0.977 175.342 176.300 0.032 0.000 1.128 254 D CA 1.308 55.338 54.000 0.050 0.000 0.884 254 D CB 0.642 41.458 40.800 0.026 0.000 1.194 254 D HN -0.289 8.051 8.370 0.036 0.052 0.441 255 R N 2.423 122.986 120.500 0.106 0.000 2.494 255 R HA 0.823 nan 4.340 nan 0.000 0.305 255 R C -1.085 175.331 176.300 0.193 0.000 0.959 255 R CA -1.101 55.077 56.100 0.130 0.000 0.864 255 R CB 2.186 32.589 30.300 0.172 0.000 1.159 255 R HN 0.343 8.712 8.270 0.165 0.000 0.446 256 I N -0.912 119.753 120.570 0.158 0.000 2.603 256 I HA 1.070 nan 4.170 nan 0.000 0.300 256 I C -2.160 174.173 176.117 0.360 0.000 1.017 256 I CA -2.108 59.284 61.300 0.153 0.000 1.098 256 I CB 2.674 40.702 38.000 0.048 0.000 1.279 256 I HN 0.502 8.779 8.210 0.111 0.000 0.437 257 F N 0.387 120.435 119.950 0.164 0.000 2.645 257 F HA 0.652 nan 4.527 nan 0.000 0.310 257 F C -2.808 172.889 175.800 -0.172 0.000 1.102 257 F CA -2.045 55.952 58.000 -0.005 0.000 0.952 257 F CB 2.617 41.682 39.000 0.108 0.000 1.326 257 F HN 0.467 8.488 8.300 -0.289 0.105 0.456 258 V N 0.187 120.049 119.914 -0.086 0.000 2.539 258 V HA 0.462 nan 4.120 nan 0.000 0.292 258 V C -1.292 174.998 176.094 0.327 0.000 1.045 258 V CA -1.154 61.114 62.300 -0.053 0.000 0.945 258 V CB 1.058 32.761 31.823 -0.199 0.000 0.993 258 V HN 0.724 8.854 8.190 -0.099 0.000 0.464 259 S N 3.659 119.570 115.700 0.351 0.000 2.536 259 S HA 0.838 nan 4.470 nan 0.000 0.287 259 S C -2.325 172.513 174.600 0.397 0.000 1.101 259 S CA -1.637 56.833 58.200 0.449 0.000 0.950 259 S CB 2.087 65.680 63.200 0.656 0.000 1.056 259 S HN 0.244 8.596 8.310 0.264 0.117 0.481 260 V N -2.172 117.918 119.914 0.293 0.000 3.078 260 V HA 0.871 nan 4.120 nan 0.000 0.311 260 V C -1.636 174.608 176.094 0.251 0.000 1.138 260 V CA -2.909 59.530 62.300 0.232 0.000 1.007 260 V CB 4.250 36.148 31.823 0.126 0.000 1.045 260 V HN 0.191 8.520 8.190 0.231 0.000 0.432 261 T N -2.442 112.260 114.554 0.247 0.000 2.733 261 T HA 0.425 nan 4.350 nan 0.000 0.294 261 T C 0.793 175.634 174.700 0.236 0.000 0.956 261 T CA -1.914 60.308 62.100 0.204 0.000 0.987 261 T CB 0.122 69.068 68.868 0.130 0.000 0.920 261 T HN 0.055 8.428 8.240 0.222 0.000 0.470 262 N N 5.840 124.632 118.700 0.153 0.000 2.581 262 N HA -0.155 nan 4.740 nan 0.000 0.230 262 N C -1.023 174.571 175.510 0.140 0.000 1.310 262 N CA 0.047 53.184 53.050 0.144 0.000 0.886 262 N CB -0.491 38.029 38.487 0.055 0.000 1.205 262 N HN 0.612 9.061 8.380 0.114 0.000 0.488 263 E N 0.390 120.659 120.200 0.114 0.000 1.881 263 E HA -0.181 nan 4.350 nan 0.000 0.264 263 E C -1.059 175.558 176.600 0.029 0.000 1.243 263 E CA -0.382 55.988 56.400 -0.051 0.000 0.965 263 E CB -1.167 28.434 29.700 -0.165 0.000 1.055 263 E HN -0.523 7.789 8.360 0.139 0.131 0.412 264 H N 0.051 119.158 119.070 0.061 0.000 4.089 264 H HA -0.388 nan 4.556 nan 0.000 0.337 264 H C -0.251 175.165 175.328 0.146 0.000 0.868 264 H CA -0.709 55.381 56.048 0.069 0.000 0.994 264 H CB -1.813 27.953 29.762 0.007 0.000 1.306 264 H HN 0.174 8.546 8.280 0.160 0.005 0.347 265 L N 0.280 121.605 121.223 0.169 0.000 4.461 265 L HA -0.258 nan 4.340 nan 0.000 0.562 265 L C -0.559 176.284 176.870 -0.045 0.000 1.193 265 L CA 1.380 56.243 54.840 0.039 0.000 0.524 265 L CB 0.216 42.265 42.059 -0.017 0.000 0.524 265 L HN 0.292 8.616 8.230 0.157 0.000 1.102 266 I N 2.340 122.807 120.570 -0.172 0.000 2.447 266 I HA 0.258 nan 4.170 nan 0.000 0.287 266 I C -1.494 174.484 176.117 -0.233 0.000 1.023 266 I CA -1.264 59.840 61.300 -0.326 0.000 1.083 266 I CB 2.572 40.312 38.000 -0.433 0.000 1.245 266 I HN -0.773 7.353 8.210 -0.133 0.005 0.434 267 D N 8.250 128.507 120.400 -0.238 0.000 2.313 267 D HA 0.143 nan 4.640 nan 0.000 0.239 267 D C -0.362 175.934 176.300 -0.006 0.000 1.142 267 D CA -1.581 52.343 54.000 -0.126 0.000 0.847 267 D CB 1.500 42.191 40.800 -0.183 0.000 1.082 267 D HN 0.722 8.797 8.370 -0.321 0.102 0.480 268 M N 3.730 123.323 119.600 -0.011 0.000 2.888 268 M HA -0.049 nan 4.480 nan 0.000 0.216 268 M C -0.905 175.475 176.300 0.132 0.000 1.291 268 M CA -1.813 53.506 55.300 0.032 0.000 1.105 268 M CB -1.646 30.933 32.600 -0.035 0.000 1.581 268 M HN 0.283 8.550 8.290 -0.038 0.000 0.439 269 D N 1.527 122.025 120.400 0.164 0.000 2.472 269 D HA -0.111 nan 4.640 nan 0.000 0.248 269 D C 1.177 177.603 176.300 0.211 0.000 1.174 269 D CA 0.795 54.893 54.000 0.163 0.000 0.883 269 D CB 0.245 41.141 40.800 0.161 0.000 1.149 269 D HN -0.483 8.037 8.370 0.175 -0.045 0.488 270 H N 4.205 123.418 119.070 0.238 0.000 2.518 270 H HA -0.317 nan 4.556 nan 0.000 0.294 270 H C 0.297 175.877 175.328 0.420 0.000 1.083 270 H CA 3.333 59.566 56.048 0.309 0.000 1.264 270 H CB 0.160 30.057 29.762 0.224 0.000 1.370 270 H HN 0.388 8.849 8.280 0.302 0.000 0.560 271 E N -1.441 118.730 120.200 -0.048 0.000 2.431 271 E HA 0.035 nan 4.350 nan 0.000 0.200 271 E C -0.768 176.016 176.600 0.307 0.000 0.995 271 E CA 0.531 57.016 56.400 0.142 0.000 0.915 271 E CB 0.132 29.778 29.700 -0.090 0.000 0.930 271 E HN 0.150 8.323 8.360 -0.201 0.066 0.496 272 A N -1.912 121.025 122.820 0.194 0.000 2.197 272 A HA 0.179 nan 4.320 nan 0.000 0.210 272 A C 0.049 177.649 177.584 0.025 0.000 1.180 272 A CA 0.840 52.928 52.037 0.086 0.000 0.846 272 A CB 1.097 20.162 19.000 0.108 0.000 0.884 272 A HN -0.157 7.940 8.150 0.168 0.154 0.487 273 S N -0.788 114.982 115.700 0.117 0.000 2.775 273 S HA 0.416 nan 4.470 nan 0.000 0.277 273 S C -2.014 172.765 174.600 0.297 0.000 1.156 273 S CA 0.072 58.315 58.200 0.070 0.000 1.081 273 S CB 1.161 64.482 63.200 0.202 0.000 1.054 273 S HN 0.122 8.594 8.310 0.271 0.000 0.482 274 F N 0.665 120.800 119.950 0.308 0.000 2.675 274 F HA 1.038 nan 4.527 nan 0.000 0.324 274 F C -2.535 173.069 175.800 -0.327 0.000 1.106 274 F CA -2.531 55.446 58.000 -0.038 0.000 0.970 274 F CB 2.857 41.821 39.000 -0.058 0.000 1.385 274 F HN 0.238 8.013 8.300 -0.876 0.000 0.489 275 F N -0.023 119.508 119.950 -0.699 0.000 2.588 275 F HA 0.679 nan 4.527 nan 0.000 0.314 275 F C -2.354 172.996 175.800 -0.750 0.000 1.134 275 F CA -1.614 55.889 58.000 -0.827 0.000 0.961 275 F CB 3.661 41.860 39.000 -1.336 0.000 1.239 275 F HN 0.436 8.406 8.300 -0.551 0.000 0.448 276 G N 3.045 111.132 108.800 -1.188 0.000 2.682 276 G HA2 0.730 nan 3.960 nan 0.000 0.303 276 G HA3 0.730 nan 3.960 nan 0.000 0.303 276 G C -3.399 171.008 174.900 -0.822 0.000 1.341 276 G CA -0.377 44.121 45.100 -1.004 0.000 0.784 276 G HN 0.260 7.876 8.290 -1.123 0.000 0.497 277 A N -2.833 119.853 122.820 -0.225 0.000 2.569 277 A HA 0.841 nan 4.320 nan 0.000 0.292 277 A C -3.181 174.653 177.584 0.417 0.000 1.032 277 A CA 0.224 52.297 52.037 0.060 0.000 0.669 277 A CB 2.813 21.685 19.000 -0.214 0.000 1.290 277 A HN 0.552 8.546 8.150 -0.093 0.101 0.422 278 F N -6.311 113.873 119.950 0.390 0.000 2.678 278 F HA 0.600 nan 4.527 nan 0.000 0.308 278 F C -2.745 173.243 175.800 0.313 0.000 1.118 278 F CA -1.753 56.471 58.000 0.373 0.000 0.959 278 F CB 2.569 41.730 39.000 0.269 0.000 1.305 278 F HN -0.260 8.079 8.300 0.065 0.000 0.443 279 L N 1.753 123.094 121.223 0.197 0.000 2.410 279 L HA 0.361 nan 4.340 nan 0.000 0.273 279 L C -0.656 176.213 176.870 -0.002 0.000 1.144 279 L CA -0.139 54.513 54.840 -0.313 0.000 0.863 279 L CB 0.048 41.926 42.059 -0.302 0.000 1.140 279 L HN -0.349 8.093 8.230 0.353 0.000 0.463 280 V N 3.530 123.411 119.914 -0.056 0.000 2.667 280 V HA 0.552 nan 4.120 nan 0.000 0.308 280 V C -1.941 174.216 176.094 0.104 0.000 1.048 280 V CA -2.628 59.727 62.300 0.091 0.000 0.928 280 V CB 2.612 34.496 31.823 0.101 0.000 1.004 280 V HN 0.617 8.595 8.190 -0.178 0.105 0.444 281 G N 0.000 108.866 108.800 0.110 0.000 5.446 281 G HA2 0.000 nan 3.960 nan 0.000 0.244 281 G HA3 0.000 nan 3.960 nan 0.000 0.244 281 G CA 0.000 45.164 45.100 0.107 0.000 0.502 281 G HN 0.000 8.354 8.290 0.107 0.000 0.925