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_A 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 3.208 123.207 119.914 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 -0.938 61.465 62.300 0.173 0.000 0.823 122 V CB 0.042 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 7.096 130.029 122.820 0.189 0.000 2.608 123 A HA 0.949 nan 4.320 nan 0.000 0.292 123 A C -3.156 174.335 177.584 -0.155 0.000 1.066 123 A CA -0.084 52.072 52.037 0.198 0.000 0.676 123 A CB 3.917 23.117 19.000 0.333 0.000 1.277 123 A HN 0.522 8.745 8.150 0.122 0.000 0.413 124 A N -0.463 122.196 122.820 -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 0.033 51.680 52.037 -0.651 0.000 0.700 124 A CB 3.085 21.794 19.000 -0.485 0.000 1.280 124 A HN 0.564 8.723 8.150 0.015 0.000 0.398 125 H N 4.429 123.133 119.070 -0.610 0.000 3.181 125 H HA 0.664 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 -0.645 55.285 56.048 -0.197 0.000 1.449 125 H CB 2.313 32.165 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 1.769 122.070 120.570 -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 -2.207 58.957 61.300 -0.227 0.000 1.144 126 I CB 2.802 40.661 38.000 -0.235 0.000 1.314 126 I HN 0.987 8.692 8.210 -0.639 0.122 0.445 127 T N 5.980 120.640 114.554 0.178 0.000 2.909 127 T HA 0.369 nan 4.350 nan 0.000 0.289 127 T C -0.217 174.879 174.700 0.660 0.000 1.005 127 T CA 0.375 62.710 62.100 0.392 0.000 1.084 127 T CB 1.388 70.482 68.868 0.378 0.000 0.975 127 T HN -0.038 8.320 8.240 0.195 0.000 0.509 128 G N 2.873 112.115 108.800 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 4.993 119.658 114.554 0.185 0.000 2.749 129 T HA 0.160 nan 4.350 nan 0.000 0.287 129 T C -0.647 174.093 174.700 0.066 0.000 0.970 129 T CA -1.327 60.857 62.100 0.140 0.000 0.980 129 T CB 0.764 69.696 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 6.761 127.309 120.500 0.081 0.000 2.338 130 R HA 0.428 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 -0.772 55.351 56.100 0.037 0.000 0.849 130 R CB 1.002 31.330 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 1.633 116.158 114.554 -0.048 0.000 4.454 135 T HA -0.060 nan 4.350 nan 0.000 0.208 135 T C -0.898 173.784 174.700 -0.029 0.000 0.828 135 T CA 0.835 62.916 62.100 -0.031 0.000 1.476 135 T CB -1.703 67.153 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 -0.807 119.621 120.400 0.046 0.000 2.556 142 K HA 0.222 nan 4.320 nan 0.000 0.289 142 K C -2.242 174.347 176.600 -0.019 0.000 1.040 142 K CA -0.419 55.868 56.287 0.000 0.000 0.894 142 K CB 1.991 34.480 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 -0.973 174.507 175.510 -0.050 0.000 1.077 143 N CA 0.416 53.441 53.050 -0.041 0.000 1.026 143 N CB 1.988 40.452 38.487 -0.038 0.000 1.653 143 N HN -0.198 8.139 8.380 -0.072 0.000 0.533 144 E N 2.489 122.669 120.200 -0.033 0.000 3.285 144 E HA -0.471 nan 4.350 nan 0.000 0.364 144 E C 0.473 177.051 176.600 -0.037 0.000 1.168 144 E CA 3.157 59.541 56.400 -0.027 0.000 1.473 144 E CB -0.174 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 0.851 121.225 120.400 -0.043 0.000 1.969 145 K HA -0.127 nan 4.320 nan 0.000 0.216 145 K C -0.473 176.043 176.600 -0.140 0.000 1.048 145 K CA 1.273 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 -0.844 121.846 122.820 -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 1.733 20.346 19.000 -0.644 0.000 1.236 146 A HN -0.400 7.656 8.150 -0.158 0.000 0.457 147 L N 0.778 121.828 121.223 -0.289 0.000 2.468 147 L HA 0.328 nan 4.340 nan 0.000 0.254 147 L C 0.446 177.241 176.870 -0.124 0.000 1.171 147 L CA -0.240 54.426 54.840 -0.288 0.000 0.809 147 L CB 0.310 41.971 42.059 -0.664 0.000 1.155 147 L HN 0.188 8.277 8.230 -0.234 0.000 0.473 148 G N -0.963 107.900 108.800 0.104 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 -0.014 45.246 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 0.676 121.253 120.500 0.128 0.000 2.437 149 R HA 0.187 nan 4.340 nan 0.000 0.310 149 R C -0.509 175.817 176.300 0.042 0.000 0.955 149 R CA -1.520 54.605 56.100 0.042 0.000 0.851 149 R CB 1.764 32.069 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 5.085 125.470 120.400 -0.025 0.000 2.448 150 K HA -0.023 nan 4.320 nan 0.000 0.278 150 K C -0.369 176.173 176.600 -0.096 0.000 1.009 150 K CA 0.365 56.615 56.287 -0.062 0.000 0.995 150 K CB 0.425 32.708 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 6.152 126.686 120.570 -0.060 0.000 2.342 151 I HA -0.071 nan 4.170 nan 0.000 0.291 151 I C -1.038 174.937 176.117 -0.236 0.000 1.010 151 I CA 0.153 61.321 61.300 -0.220 0.000 1.308 151 I CB 0.192 38.004 38.000 -0.314 0.000 1.400 151 I HN 0.306 8.556 8.210 0.066 0.000 0.488 152 N N 2.652 121.173 118.700 -0.298 0.000 2.232 152 N HA 0.081 nan 4.740 nan 0.000 0.240 152 N C -0.537 174.849 175.510 -0.207 0.000 1.307 152 N CA -0.264 52.679 53.050 -0.178 0.000 0.859 152 N CB 0.389 38.812 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 -0.187 0.000 0.984 153 S CA -0.445 57.596 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 0.886 122.216 121.300 0.050 0.000 1.644 154 W HA -0.103 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 0.118 0.000 1.542 154 W HN -0.726 7.283 8.180 -0.158 0.076 0.799 155 E N -2.242 118.180 120.200 0.371 0.000 2.478 155 E HA 0.137 nan 4.350 nan 0.000 0.293 155 E C -1.639 175.063 176.600 0.169 0.000 1.011 155 E CA -0.606 55.922 56.400 0.213 0.000 0.834 155 E CB 2.356 32.151 29.700 0.159 0.000 1.226 155 E HN -0.146 8.481 8.360 0.445 0.000 0.419 160 G N 0.893 109.502 108.800 -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 -1.545 173.200 174.900 -0.259 0.000 1.021 160 G CA 0.551 45.280 45.100 -0.618 0.000 0.833 160 G HN -0.069 8.136 8.290 -0.140 0.000 0.454 161 H N -2.756 116.343 119.070 0.050 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 -2.002 113.931 115.700 0.388 0.000 2.482 162 S HA 0.523 nan 4.470 nan 0.000 0.303 162 S C -1.461 173.378 174.600 0.398 0.000 1.091 162 S CA -0.824 57.628 58.200 0.419 0.000 1.057 162 S CB 1.666 65.021 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 -0.086 119.940 119.950 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 -1.262 56.785 58.000 0.077 0.000 0.964 163 F CB 2.497 41.535 39.000 0.063 0.000 1.399 163 F HN 0.351 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 2.905 44.918 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 3.559 119.235 115.700 -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 1.271 64.621 63.200 0.250 0.000 0.996 165 S HN 0.539 8.724 8.310 -0.208 0.000 0.478 166 N N 4.772 123.459 118.700 -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 -0.669 37.849 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 -5.992 114.887 121.223 -0.573 0.000 2.724 167 L HA 0.309 nan 4.340 nan 0.000 0.258 167 L C -2.016 174.664 176.870 -0.317 0.000 0.967 167 L CA -0.112 54.345 54.840 -0.638 0.000 0.891 167 L CB 4.879 46.711 42.059 -0.379 0.000 1.456 167 L HN -0.851 7.158 8.230 -0.335 0.020 0.416 168 H N -1.782 117.171 119.070 -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 -2.296 53.726 56.048 -0.043 0.000 1.136 168 H CB 3.287 33.099 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 -0.636 120.716 121.223 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 0.131 0.000 1.231 169 L HN 0.224 8.609 8.230 0.258 0.000 0.423 170 R N 5.715 126.340 120.500 0.209 0.000 2.535 170 R HA 0.234 nan 4.340 nan 0.000 0.274 170 R C -1.296 175.072 176.300 0.113 0.000 1.090 170 R CA -0.491 55.715 56.100 0.177 0.000 0.930 170 R CB 1.971 32.412 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 4.349 123.092 118.700 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 53.780 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 9.204 8.380 0.069 0.000 0.559 172 G N -7.619 101.258 108.800 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 -1.973 118.383 120.200 0.259 0.000 2.256 173 E HA 0.487 nan 4.350 nan 0.000 0.267 173 E C -1.415 175.304 176.600 0.199 0.000 0.892 173 E CA -2.337 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 7.992 8.360 0.193 0.166 0.420 174 L N 2.450 123.784 121.223 0.185 0.000 2.261 174 L HA 0.382 nan 4.340 nan 0.000 0.289 174 L C -1.005 175.776 176.870 -0.149 0.000 1.059 174 L CA -0.487 54.305 54.840 -0.079 0.000 0.816 174 L CB 0.344 42.240 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 6.667 126.403 119.914 -0.296 0.000 2.432 175 V HA 0.299 nan 4.120 nan 0.000 0.275 175 V C -0.180 175.754 176.094 -0.268 0.000 1.043 175 V CA -0.432 61.677 62.300 -0.317 0.000 0.925 175 V CB 0.105 31.580 31.823 -0.580 0.000 0.985 175 V HN 0.295 8.253 8.190 -0.388 0.000 0.466 176 I N 6.530 127.017 120.570 -0.139 0.000 2.441 176 I HA 0.147 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 -0.930 36.975 38.000 -0.159 0.000 1.409 176 I HN 0.636 8.784 8.210 -0.104 0.000 0.523 177 H N 7.092 126.152 119.070 -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 0.679 56.755 56.048 0.046 0.000 1.335 177 H CB 1.420 31.224 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 -0.797 119.562 120.200 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 1.814 31.626 29.700 0.187 0.000 1.096 178 E HN -0.289 8.239 8.360 0.279 0.000 0.393 179 K N 2.105 122.580 120.400 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 56.371 56.287 0.093 0.000 0.944 179 K CB 0.575 33.095 32.500 0.034 0.000 1.012 179 K HN 0.187 8.487 8.250 0.085 0.000 0.472 180 G N 3.919 112.697 108.800 -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 -2.545 172.184 174.900 -0.284 0.000 1.344 180 G CA 0.348 45.222 45.100 -0.376 0.000 0.851 180 G HN 0.034 8.405 8.290 0.134 0.000 0.567 181 F N -0.650 119.206 119.950 -0.157 0.000 2.443 181 F HA 0.484 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 -1.869 56.072 58.000 -0.097 0.000 1.226 181 F CB 0.326 39.281 39.000 -0.075 0.000 1.140 181 F HN 0.357 8.115 8.300 -0.904 0.000 0.557 182 Y N 1.404 121.811 120.300 0.178 0.000 2.406 182 Y HA 0.313 nan 4.550 nan 0.000 0.340 182 Y C -1.519 174.364 175.900 -0.028 0.000 0.975 182 Y CA -1.606 56.511 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 0.886 9.291 8.280 0.402 0.116 0.448 183 Y N 5.922 126.058 120.300 -0.273 0.000 2.556 183 Y HA 0.155 nan 4.550 nan 0.000 0.352 183 Y C -1.610 174.239 175.900 -0.085 0.000 1.006 183 Y CA -0.448 57.477 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 9.415 129.847 120.570 -0.231 0.000 2.385 184 I HA 0.264 nan 4.170 nan 0.000 0.294 184 I C -2.073 173.923 176.117 -0.201 0.000 0.988 184 I CA -0.443 60.763 61.300 -0.157 0.000 1.265 184 I CB 1.475 39.407 38.000 -0.113 0.000 1.388 184 I HN 0.366 8.497 8.210 -0.131 0.000 0.480 185 Y N 3.564 123.801 120.300 -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 -2.368 55.649 58.100 -0.139 0.000 1.037 185 Y CB 3.273 41.763 38.460 0.049 0.000 1.305 185 Y HN 0.107 8.116 8.280 -0.450 0.000 0.463 186 S N -1.110 114.532 115.700 -0.096 0.000 2.543 186 S HA 0.397 nan 4.470 nan 0.000 0.273 186 S C -2.514 172.048 174.600 -0.063 0.000 1.152 186 S CA -0.773 57.423 58.200 -0.007 0.000 0.910 186 S CB 2.764 65.956 63.200 -0.012 0.000 1.105 186 S HN 0.453 8.587 8.310 -0.294 0.000 0.465 187 Q N 6.004 125.741 119.800 -0.106 0.000 2.327 187 Q HA 0.502 nan 4.340 nan 0.000 0.270 187 Q C -1.559 174.347 176.000 -0.157 0.000 1.022 187 Q CA -1.551 54.135 55.803 -0.197 0.000 0.773 187 Q CB 3.522 31.912 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 -0.975 173.799 174.700 0.125 0.000 1.009 188 T CA -2.217 59.905 62.100 0.037 0.000 0.949 188 T CB 0.286 69.145 68.868 -0.014 0.000 0.946 188 T HN 0.205 8.603 8.240 0.105 -0.094 0.453 189 Y N 8.243 128.503 120.300 -0.068 0.000 2.584 189 Y HA 0.051 nan 4.550 nan 0.000 0.351 189 Y C -2.212 173.668 175.900 -0.034 0.000 1.030 189 Y CA -3.192 54.924 58.100 0.026 0.000 1.332 189 Y CB 0.080 38.556 38.460 0.027 0.000 1.148 189 Y HN 0.268 8.638 8.280 0.150 0.000 0.528 190 F N 8.923 128.981 119.950 0.180 0.000 2.411 190 F HA 0.300 nan 4.527 nan 0.000 0.355 190 F C -1.467 174.216 175.800 -0.195 0.000 1.117 190 F CA 0.070 58.075 58.000 0.007 0.000 1.139 190 F CB 0.689 39.767 39.000 0.129 0.000 1.120 190 F HN 0.156 8.850 8.300 0.821 0.099 0.493 206 M N 2.432 121.775 119.600 -0.429 0.000 2.261 206 M HA 0.145 nan 4.480 nan 0.000 0.349 206 M C -1.114 174.823 176.300 -0.604 0.000 1.305 206 M CA -0.233 54.648 55.300 -0.699 0.000 1.240 206 M CB -0.184 31.623 32.600 -1.321 0.000 1.394 206 M HN 0.083 8.021 8.290 -0.444 0.085 0.438 207 V N 4.737 124.437 119.914 -0.357 0.000 2.417 207 V HA 0.470 nan 4.120 nan 0.000 0.291 207 V C -1.654 174.162 176.094 -0.462 0.000 1.024 207 V CA -1.583 60.475 62.300 -0.403 0.000 0.861 207 V CB 0.837 32.391 31.823 -0.449 0.000 0.985 207 V HN 1.195 9.246 8.190 -0.232 0.000 0.436 208 Q N 5.687 125.278 119.800 -0.349 0.000 2.241 208 Q HA 0.714 nan 4.340 nan 0.000 0.254 208 Q C -1.392 174.362 176.000 -0.411 0.000 0.917 208 Q CA -1.494 54.182 55.803 -0.211 0.000 0.919 208 Q CB 3.277 32.030 28.738 0.024 0.000 1.237 208 Q HN 0.971 8.971 8.270 -0.275 0.105 0.434 209 Y N 3.309 123.630 120.300 0.036 0.000 2.562 209 Y HA 0.834 nan 4.550 nan 0.000 0.343 209 Y C -0.540 175.258 175.900 -0.169 0.000 1.025 209 Y CA -2.163 55.890 58.100 -0.078 0.000 1.082 209 Y CB 4.386 42.872 38.460 0.043 0.000 1.264 209 Y HN 1.140 9.342 8.280 0.033 0.098 0.478 210 I N -0.387 120.052 120.570 -0.219 0.000 2.540 210 I HA 0.303 nan 4.170 nan 0.000 0.280 210 I C -1.996 173.739 176.117 -0.636 0.000 1.083 210 I CA -0.208 60.883 61.300 -0.347 0.000 1.080 210 I CB 1.820 39.648 38.000 -0.287 0.000 1.205 210 I HN 0.206 8.222 8.210 -0.323 0.000 0.459 211 Y N 6.921 126.805 120.300 -0.694 0.000 2.432 211 Y HA 0.475 nan 4.550 nan 0.000 0.322 211 Y C -1.598 173.904 175.900 -0.664 0.000 1.246 211 Y CA -1.292 56.319 58.100 -0.815 0.000 1.268 211 Y CB 2.877 40.555 38.460 -1.302 0.000 1.276 211 Y HN 0.913 8.814 8.280 -0.631 0.000 0.499 212 K N -0.296 119.919 120.400 -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 4.110 36.497 32.500 -0.189 0.000 1.185 212 K HN 0.447 8.539 8.250 -0.263 0.000 0.425 213 Y N 6.076 126.412 120.300 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 57.755 58.100 0.114 0.000 1.215 213 Y CB 1.471 40.029 38.460 0.163 0.000 1.120 213 Y HN 1.200 9.499 8.280 0.242 0.126 0.499 214 T N 5.382 120.055 114.554 0.199 0.000 2.893 214 T HA 0.308 nan 4.350 nan 0.000 0.281 214 T C 0.202 175.027 174.700 0.207 0.000 1.027 214 T CA -2.616 59.582 62.100 0.163 0.000 0.953 214 T CB 1.243 70.171 68.868 0.100 0.000 1.434 214 T HN 0.226 8.552 8.240 0.142 0.000 0.597 215 S N 1.915 117.717 115.700 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 0.942 59.236 58.200 0.157 0.000 1.248 215 S CB -1.599 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 2.352 122.703 120.300 0.086 0.000 2.361 216 Y HA 0.216 nan 4.550 nan 0.000 0.328 216 Y C -2.365 173.590 175.900 0.092 0.000 1.044 216 Y CA -2.197 55.943 58.100 0.066 0.000 1.085 216 Y CB 1.432 39.915 38.460 0.039 0.000 1.194 216 Y HN -0.280 8.059 8.280 0.313 0.128 0.438 217 P HA -0.367 nan 4.420 nan 0.000 0.226 217 P C -1.511 175.879 177.300 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 -0.255 0.000 0.788 218 D N -4.361 116.197 120.400 0.262 0.000 2.269 218 D HA 0.275 nan 4.640 nan 0.000 0.244 218 D C -1.947 174.344 176.300 -0.014 0.000 0.992 218 D CA -2.549 51.569 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 0.029 0.468 219 P HA 0.110 nan 4.420 nan 0.000 0.271 219 P C -1.248 175.964 177.300 -0.145 0.000 1.216 219 P CA -0.226 62.514 63.100 -0.600 0.000 0.771 219 P CB 0.817 32.111 31.700 -0.677 0.000 0.864 220 I N 4.859 125.349 120.570 -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 8.677 8.210 -0.228 0.000 0.468 221 L N 8.275 129.347 121.223 -0.251 0.000 2.410 221 L HA 0.022 nan 4.340 nan 0.000 0.273 221 L C -1.094 175.505 176.870 -0.452 0.000 1.144 221 L CA 1.087 55.516 54.840 -0.687 0.000 0.863 221 L CB 0.452 42.136 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 7.074 127.958 121.223 -0.564 0.000 2.262 222 L HA 0.074 nan 4.340 nan 0.000 0.197 222 L C 0.421 177.143 176.870 -0.247 0.000 1.073 222 L CA 1.711 56.222 54.840 -0.549 0.000 0.800 222 L CB 0.962 42.270 42.059 -1.253 0.000 0.987 222 L HN 0.962 8.761 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 4.288 36.876 32.600 -0.019 0.000 1.749 223 M HN -0.732 7.301 8.290 -0.428 0.000 0.464 224 K N -0.706 119.679 120.400 -0.024 0.000 2.588 224 K HA 0.369 nan 4.320 nan 0.000 0.250 224 K C -1.793 174.781 176.600 -0.043 0.000 0.972 224 K CA -0.795 55.487 56.287 -0.010 0.000 0.821 224 K CB 2.790 35.357 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 4.999 120.640 115.700 -0.099 0.000 2.530 225 S HA 0.269 nan 4.470 nan 0.000 0.322 225 S C -2.124 172.400 174.600 -0.128 0.000 1.085 225 S CA -1.534 56.627 58.200 -0.065 0.000 1.096 225 S CB 1.564 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 5.538 128.298 122.820 -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 -0.137 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 -1.281 119.114 120.500 -0.176 0.000 2.799 227 R HA 0.323 nan 4.340 nan 0.000 0.270 227 R C -2.601 173.571 176.300 -0.214 0.000 1.010 227 R CA -2.825 53.190 56.100 -0.142 0.000 0.916 227 R CB 4.341 34.570 30.300 -0.118 0.000 1.228 227 R HN 0.171 8.193 8.270 -0.249 0.099 0.469 228 N N -1.404 117.198 118.700 -0.163 0.000 2.310 228 N HA 0.243 nan 4.740 nan 0.000 0.292 228 N C -0.645 174.746 175.510 -0.199 0.000 1.049 228 N CA -0.801 52.132 53.050 -0.195 0.000 0.849 228 N CB 2.307 40.732 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 1.375 116.887 115.700 -0.312 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 -0.471 57.604 58.200 -0.209 0.000 0.988 229 S CB 1.022 64.105 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 -0.264 108.750 108.800 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 -1.997 173.132 174.900 0.381 0.000 1.403 238 G CA 0.074 45.388 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 0.467 121.805 121.223 0.191 0.000 2.427 239 L HA 0.220 nan 4.340 nan 0.000 0.264 239 L C -0.742 176.115 176.870 -0.023 0.000 0.989 239 L CA -0.187 54.792 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 3.308 123.828 120.300 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 -1.510 56.768 58.100 0.296 0.000 1.184 240 Y CB 0.157 38.700 38.460 0.138 0.000 1.114 240 Y HN 0.625 9.277 8.280 0.620 0.000 0.650 241 S N 2.393 118.375 115.700 0.470 0.000 2.592 241 S HA 0.326 nan 4.470 nan 0.000 0.271 241 S C -0.865 173.935 174.600 0.332 0.000 1.326 241 S CA 0.164 58.605 58.200 0.402 0.000 1.024 241 S CB 0.920 64.175 63.200 0.092 0.000 0.921 241 S HN 0.046 8.542 8.310 0.311 0.000 0.527 242 I N 2.533 123.297 120.570 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 -0.365 61.094 61.300 0.265 0.000 1.062 242 I CB 3.266 41.426 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 9.415 129.803 120.300 0.147 0.000 2.409 243 Y HA 0.498 nan 4.550 nan 0.000 0.339 243 Y C -1.838 174.167 175.900 0.176 0.000 1.033 243 Y CA -1.124 57.086 58.100 0.183 0.000 1.094 243 Y CB 2.020 40.610 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 5.864 125.457 119.800 -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 54.784 55.803 -0.095 0.000 0.867 244 Q CB 4.172 32.904 28.738 -0.010 0.000 1.409 244 Q HN 0.271 8.056 8.270 -0.807 0.000 0.395 245 G N -0.508 108.287 108.800 -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 -2.078 172.726 174.900 -0.161 0.000 1.420 245 G CA -0.814 44.199 45.100 -0.146 0.000 0.796 245 G HN 0.043 8.415 8.290 0.138 0.000 0.485 246 G N -2.749 105.781 108.800 -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 -0.222 0.000 1.577 246 G CA 0.168 45.143 45.100 -0.209 0.000 0.847 246 G HN -0.015 7.764 8.290 -0.852 0.000 0.598 247 I N 0.944 121.370 120.570 -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 -0.438 0.000 1.082 247 I CA 0.928 62.130 61.300 -0.163 0.000 1.406 247 I CB 0.724 38.647 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 5.894 125.862 119.950 0.030 0.000 2.608 248 F HA 0.217 nan 4.527 nan 0.000 0.309 248 F C -1.511 174.402 175.800 0.188 0.000 1.103 248 F CA -1.141 56.893 58.000 0.057 0.000 0.954 248 F CB 4.873 43.877 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 3.756 124.185 120.200 0.381 0.000 2.229 249 E HA 0.535 nan 4.350 nan 0.000 0.283 249 E C -1.614 175.159 176.600 0.289 0.000 1.030 249 E CA -0.258 56.379 56.400 0.395 0.000 0.836 249 E CB 0.618 30.538 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 5.903 127.299 121.223 0.289 0.000 2.354 250 L HA 0.495 nan 4.340 nan 0.000 0.264 250 L C -1.314 175.650 176.870 0.158 0.000 1.008 250 L CA -1.642 53.315 54.840 0.195 0.000 0.819 250 L CB 3.425 45.567 42.059 0.138 0.000 1.339 250 L HN 0.219 8.654 8.230 0.342 0.000 0.420 251 K N 0.306 120.769 120.400 0.104 0.000 2.221 251 K HA 0.245 nan 4.320 nan 0.000 0.243 251 K C -1.371 175.276 176.600 0.079 0.000 0.968 251 K CA -1.909 54.431 56.287 0.087 0.000 0.846 251 K CB 2.129 34.673 32.500 0.073 0.000 1.141 251 K HN -0.339 8.370 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 58.455 56.400 0.074 0.000 0.943 252 E CB -0.366 29.371 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 54.167 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 0.452 120.878 120.400 0.043 0.000 2.389 254 D HA 0.093 nan 4.640 nan 0.000 0.247 254 D C -0.976 175.343 176.300 0.032 0.000 1.128 254 D CA 1.310 55.340 54.000 0.050 0.000 0.884 254 D CB 0.641 41.456 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 2.419 122.983 120.500 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 2.189 32.592 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 -0.913 119.752 120.570 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 59.283 61.300 0.153 0.000 1.098 256 I CB 2.675 40.703 38.000 0.048 0.000 1.279 256 I HN 0.503 8.780 8.210 0.111 0.000 0.437 257 F N 0.381 120.430 119.950 0.164 0.000 2.645 257 F HA 0.651 nan 4.527 nan 0.000 0.310 257 F C -2.807 172.889 175.800 -0.172 0.000 1.102 257 F CA -2.043 55.954 58.000 -0.005 0.000 0.952 257 F CB 2.615 41.680 39.000 0.108 0.000 1.326 257 F HN 0.466 8.487 8.300 -0.289 0.105 0.456 258 V N 0.191 120.053 119.914 -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 -1.153 61.116 62.300 -0.053 0.000 0.945 258 V CB 1.056 32.760 31.823 -0.199 0.000 0.993 258 V HN 0.724 8.854 8.190 -0.100 0.000 0.464 259 S N 3.662 119.572 115.700 0.351 0.000 2.536 259 S HA 0.838 nan 4.470 nan 0.000 0.287 259 S C -2.326 172.512 174.600 0.397 0.000 1.101 259 S CA -1.635 56.834 58.200 0.449 0.000 0.950 259 S CB 2.088 65.682 63.200 0.656 0.000 1.056 259 S HN 0.243 8.595 8.310 0.264 0.117 0.481 260 V N -2.170 117.920 119.914 0.293 0.000 3.078 260 V HA 0.871 nan 4.120 nan 0.000 0.311 260 V C -1.637 174.608 176.094 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 -2.433 112.270 114.554 0.247 0.000 2.733 261 T HA 0.425 nan 4.350 nan 0.000 0.294 261 T C 0.792 175.634 174.700 0.236 0.000 0.956 261 T CA -1.914 60.309 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 5.841 124.632 118.700 0.153 0.000 2.581 262 N HA -0.155 nan 4.740 nan 0.000 0.230 262 N C -1.024 174.570 175.510 0.140 0.000 1.310 262 N CA 0.046 53.183 53.050 0.144 0.000 0.886 262 N CB -0.492 38.028 38.487 0.055 0.000 1.205 262 N HN 0.612 9.060 8.380 0.114 0.000 0.488 263 E N 0.391 120.659 120.200 0.114 0.000 1.881 263 E HA -0.181 nan 4.350 nan 0.000 0.264 263 E C -1.060 175.558 176.600 0.030 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 -0.524 7.789 8.360 0.139 0.131 0.412 264 H N 0.049 119.155 119.070 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 55.380 56.048 0.069 0.000 0.994 264 H CB -1.812 27.955 29.762 0.007 0.000 1.306 264 H HN 0.175 8.547 8.280 0.160 0.005 0.347 265 L N 0.283 121.607 121.223 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 1.381 56.244 54.840 0.039 0.000 0.524 265 L CB 0.217 42.266 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 2.334 122.801 120.570 -0.172 0.000 2.447 266 I HA 0.258 nan 4.170 nan 0.000 0.287 266 I C -1.494 174.483 176.117 -0.233 0.000 1.023 266 I CA -1.263 59.841 61.300 -0.326 0.000 1.083 266 I CB 2.569 40.309 38.000 -0.433 0.000 1.245 266 I HN -0.773 7.352 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 -0.364 175.933 176.300 -0.006 0.000 1.142 267 D CA -1.582 52.342 54.000 -0.126 0.000 0.847 267 D CB 1.503 42.194 40.800 -0.183 0.000 1.082 267 D HN 0.721 8.797 8.370 -0.321 0.102 0.480 268 M N 3.729 123.323 119.600 -0.011 0.000 2.888 268 M HA -0.048 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 -1.816 53.503 55.300 0.032 0.000 1.105 268 M CB -1.647 30.932 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 0.794 54.892 54.000 0.163 0.000 0.883 269 D CB 0.248 41.144 40.800 0.161 0.000 1.149 269 D HN -0.482 8.038 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 0.296 175.876 175.328 0.420 0.000 1.083 270 H CA 3.333 59.566 56.048 0.309 0.000 1.264 270 H CB 0.161 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 -1.442 118.729 120.200 -0.047 0.000 2.431 271 E HA 0.035 nan 4.350 nan 0.000 0.200 271 E C -0.769 176.015 176.600 0.307 0.000 0.995 271 E CA 0.531 57.016 56.400 0.142 0.000 0.915 271 E CB 0.133 29.779 29.700 -0.090 0.000 0.930 271 E HN 0.150 8.324 8.360 -0.201 0.066 0.496 272 A N -1.914 121.022 122.820 0.194 0.000 2.197 272 A HA 0.180 nan 4.320 nan 0.000 0.210 272 A C 0.047 177.646 177.584 0.026 0.000 1.180 272 A CA 0.837 52.926 52.037 0.086 0.000 0.846 272 A CB 1.099 20.163 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 -0.789 114.982 115.700 0.117 0.000 2.775 273 S HA 0.416 nan 4.470 nan 0.000 0.277 273 S C -2.014 172.764 174.600 0.297 0.000 1.156 273 S CA 0.074 58.316 58.200 0.070 0.000 1.081 273 S CB 1.165 64.486 63.200 0.202 0.000 1.054 273 S HN 0.123 8.596 8.310 0.271 0.000 0.482 274 F N 0.664 120.799 119.950 0.308 0.000 2.675 274 F HA 1.038 nan 4.527 nan 0.000 0.324 274 F C -2.536 173.068 175.800 -0.327 0.000 1.106 274 F CA -2.531 55.447 58.000 -0.038 0.000 0.970 274 F CB 2.858 41.822 39.000 -0.059 0.000 1.385 274 F HN 0.240 8.014 8.300 -0.876 0.000 0.489 275 F N -0.023 119.507 119.950 -0.699 0.000 2.588 275 F HA 0.680 nan 4.527 nan 0.000 0.314 275 F C -2.355 172.995 175.800 -0.750 0.000 1.134 275 F CA -1.614 55.890 58.000 -0.827 0.000 0.961 275 F CB 3.663 41.862 39.000 -1.336 0.000 1.239 275 F HN 0.438 8.407 8.300 -0.551 0.000 0.448 276 G N 3.039 111.126 108.800 -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 -3.399 171.007 174.900 -0.823 0.000 1.341 276 G CA -0.377 44.121 45.100 -1.004 0.000 0.784 276 G HN 0.258 7.875 8.290 -1.123 0.000 0.497 277 A N -2.833 119.852 122.820 -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 0.553 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 -2.744 173.243 175.800 0.313 0.000 1.118 278 F CA -1.753 56.470 58.000 0.373 0.000 0.959 278 F CB 2.568 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 1.752 123.093 121.223 0.197 0.000 2.410 279 L HA 0.360 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 -0.138 54.514 54.840 -0.313 0.000 0.863 279 L CB 0.049 41.927 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 3.518 123.399 119.914 -0.056 0.000 2.667 280 V HA 0.552 nan 4.120 nan 0.000 0.308 280 V C -1.941 174.215 176.094 0.104 0.000 1.048 280 V CA -2.629 59.726 62.300 0.091 0.000 0.928 280 V CB 2.615 34.499 31.823 0.101 0.000 1.004 280 V HN 0.616 8.594 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