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 3k63_1_A DATA FIRST_RESID 133 DATA SEQUENCE EDFKKIVNNI RLKDTFDFKL AAFPNQNYDQ LLPSQIYKNY YQGIEIQQHK DATA SEQUENCE YQNELDIKII NFLYPDGDFG SANKNGTLKL SLXLTDKKNN QVYYKLLEVS DATA SEQUENCE GFKSNPYGVD ENGTIPGLE 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 133 E HA 0.000 nan 4.350 nan 0.000 0.291 133 E C 0.000 176.614 176.600 0.023 0.000 1.382 133 E CA 0.000 56.422 56.400 0.037 0.000 0.976 133 E CB 0.000 29.735 29.700 0.058 0.000 0.812 134 D N 2.456 122.859 120.400 0.005 0.000 2.455 134 D HA -0.018 4.633 4.640 0.019 0.000 0.241 134 D C 0.694 176.991 176.300 -0.004 0.000 1.138 134 D CA 0.399 54.408 54.000 0.014 0.000 0.877 134 D CB 0.591 41.387 40.800 -0.007 0.000 1.187 134 D HN 0.351 nan 8.370 nan 0.000 0.451 135 F N 2.900 122.781 119.950 -0.114 0.000 2.102 135 F HA -0.138 4.399 4.527 0.018 0.000 0.298 135 F C 2.035 177.714 175.800 -0.202 0.000 1.105 135 F CA 1.323 59.224 58.000 -0.164 0.000 1.239 135 F CB 0.085 39.006 39.000 -0.132 0.000 0.991 135 F HN 0.221 nan 8.300 nan 0.000 0.474 136 K N -0.051 120.280 120.400 -0.114 0.000 2.520 136 K HA -0.186 4.146 4.320 0.019 0.000 0.197 136 K C 1.695 178.147 176.600 -0.246 0.000 1.044 136 K CA 1.071 57.230 56.287 -0.213 0.000 0.938 136 K CB -0.108 32.338 32.500 -0.090 0.000 0.767 136 K HN 0.342 nan 8.250 nan 0.000 0.481 137 K N 0.183 120.431 120.400 -0.253 0.000 2.370 137 K HA 0.110 4.441 4.320 0.019 0.000 0.194 137 K C 1.806 178.220 176.600 -0.310 0.000 1.070 137 K CA 0.196 56.355 56.287 -0.214 0.000 0.998 137 K CB 0.469 32.889 32.500 -0.133 0.000 0.911 137 K HN 0.174 nan 8.250 nan 0.000 0.533 138 I N -1.704 118.563 120.570 -0.504 0.000 3.427 138 I HA -0.030 4.151 4.170 0.019 0.000 0.288 138 I C 1.782 177.511 176.117 -0.647 0.000 1.249 138 I CA 0.152 61.013 61.300 -0.730 0.000 1.421 138 I CB -0.111 37.109 38.000 -1.301 0.000 1.086 138 I HN -0.221 nan 8.210 nan 0.000 0.448 139 V N -0.349 119.119 119.914 -0.743 0.000 2.427 139 V HA -0.105 4.026 4.120 0.019 0.000 0.248 139 V C 1.771 177.678 176.094 -0.313 0.000 1.051 139 V CA 1.985 63.908 62.300 -0.628 0.000 1.048 139 V CB -1.685 29.649 31.823 -0.816 0.000 0.666 139 V HN 0.470 nan 8.190 nan 0.000 0.456 140 N N 0.857 119.399 118.700 -0.263 0.000 2.515 140 N HA 0.047 4.798 4.740 0.019 0.000 0.191 140 N C 1.106 176.567 175.510 -0.082 0.000 1.182 140 N CA 0.386 53.351 53.050 -0.141 0.000 0.879 140 N CB -0.182 38.232 38.487 -0.123 0.000 0.984 140 N HN 0.575 nan 8.380 nan 0.000 0.453 141 N N 0.217 118.868 118.700 -0.083 0.000 2.170 141 N HA 0.159 4.910 4.740 0.019 0.000 0.222 141 N C -0.606 174.964 175.510 0.099 0.000 1.218 141 N CA -0.068 52.994 53.050 0.021 0.000 0.889 141 N CB 1.176 39.700 38.487 0.062 0.000 1.083 141 N HN 0.122 nan 8.380 nan 0.000 0.520 142 I N 1.823 122.433 120.570 0.066 0.000 2.517 142 I HA 0.110 4.291 4.170 0.019 0.000 0.285 142 I C 0.133 176.368 176.117 0.196 0.000 1.106 142 I CA 0.485 61.883 61.300 0.163 0.000 1.402 142 I CB 0.341 38.399 38.000 0.097 0.000 1.399 142 I HN -0.181 nan 8.210 nan 0.000 0.535 143 R N 4.572 125.215 120.500 0.238 0.000 2.548 143 R HA 0.411 4.762 4.340 0.019 0.000 0.280 143 R C -1.175 175.154 176.300 0.049 0.000 1.061 143 R CA -0.907 55.279 56.100 0.143 0.000 0.915 143 R CB 1.952 32.300 30.300 0.081 0.000 1.210 143 R HN 0.398 nan 8.270 nan 0.000 0.442 144 L N 2.938 124.098 121.223 -0.105 0.000 2.499 144 L HA 0.053 4.404 4.340 0.019 0.000 0.281 144 L C 0.483 177.227 176.870 -0.209 0.000 1.234 144 L CA 1.222 55.821 54.840 -0.402 0.000 0.839 144 L CB 0.174 42.019 42.059 -0.356 0.000 1.104 144 L HN 0.805 nan 8.230 nan 0.000 0.500 145 K N 0.282 120.569 120.400 -0.190 0.000 3.584 145 K HA -0.269 4.062 4.320 0.019 0.000 0.300 145 K C 0.465 177.097 176.600 0.053 0.000 1.285 145 K CA 1.519 57.802 56.287 -0.006 0.000 1.008 145 K CB -0.802 31.695 32.500 -0.006 0.000 1.271 145 K HN 0.916 nan 8.250 nan 0.000 0.447 146 D N -1.257 119.171 120.400 0.047 0.000 3.013 146 D HA 0.105 4.757 4.640 0.019 0.000 0.256 146 D C 1.370 177.776 176.300 0.177 0.000 1.573 146 D CA 1.528 55.586 54.000 0.097 0.000 1.197 146 D CB -0.141 40.700 40.800 0.068 0.000 1.041 146 D HN 0.020 nan 8.370 nan 0.000 0.304 147 T N -0.384 114.279 114.554 0.182 0.000 2.788 147 T HA 0.085 4.446 4.350 0.019 0.000 0.268 147 T C 0.452 175.309 174.700 0.262 0.000 1.044 147 T CA 1.472 63.717 62.100 0.242 0.000 1.139 147 T CB -0.268 68.822 68.868 0.370 0.000 0.867 147 T HN 0.366 nan 8.240 nan 0.000 0.454 148 F N -0.842 119.065 119.950 -0.071 0.000 2.741 148 F HA 0.774 5.311 4.527 0.017 0.000 0.313 148 F C -2.145 173.577 175.800 -0.130 0.000 1.153 148 F CA -1.901 55.917 58.000 -0.303 0.000 0.931 148 F CB 1.088 40.020 39.000 -0.114 0.000 1.335 148 F HN -0.306 nan 8.300 nan 0.000 0.460 149 D N 0.310 120.570 120.400 -0.233 0.000 2.570 149 D HA 0.580 5.231 4.640 0.019 0.000 0.244 149 D C -1.544 174.895 176.300 0.232 0.000 1.178 149 D CA -0.019 53.936 54.000 -0.074 0.000 0.881 149 D CB 2.915 43.762 40.800 0.079 0.000 1.453 149 D HN 0.585 nan 8.370 nan 0.000 0.447 150 F N -1.058 119.080 119.950 0.313 0.000 2.603 150 F HA 0.734 5.273 4.527 0.020 0.000 0.317 150 F C -0.848 175.150 175.800 0.331 0.000 1.066 150 F CA -0.920 57.285 58.000 0.342 0.000 0.941 150 F CB 2.035 41.285 39.000 0.418 0.000 1.291 150 F HN -0.042 nan 8.300 nan 0.000 0.472 151 K N 2.033 122.735 120.400 0.503 0.000 2.501 151 K HA 0.614 4.946 4.320 0.019 0.000 0.252 151 K C -2.092 174.753 176.600 0.409 0.000 0.934 151 K CA -0.809 55.681 56.287 0.338 0.000 0.797 151 K CB 2.249 34.847 32.500 0.165 0.000 1.270 151 K HN 0.717 nan 8.250 nan 0.000 0.431 152 L N 3.008 124.461 121.223 0.383 0.000 2.289 152 L HA 0.345 4.697 4.340 0.019 0.000 0.285 152 L C 1.126 178.047 176.870 0.086 0.000 1.049 152 L CA 0.382 55.378 54.840 0.259 0.000 0.804 152 L CB 1.545 43.773 42.059 0.280 0.000 1.195 152 L HN 0.930 nan 8.230 nan 0.000 0.428 153 A N 3.454 126.283 122.820 0.015 0.000 2.084 153 A HA -0.171 4.161 4.320 0.019 0.000 0.221 153 A C 2.066 179.550 177.584 -0.166 0.000 1.161 153 A CA 1.945 53.948 52.037 -0.057 0.000 0.653 153 A CB -0.566 18.388 19.000 -0.077 0.000 0.802 153 A HN 0.849 nan 8.150 nan 0.000 0.457 154 A N -1.865 120.756 122.820 -0.331 0.000 2.030 154 A HA 0.387 4.718 4.320 0.019 0.000 0.215 154 A C 0.780 177.919 177.584 -0.742 0.000 1.164 154 A CA 0.479 52.128 52.037 -0.646 0.000 0.697 154 A CB -0.130 18.271 19.000 -0.999 0.000 0.827 154 A HN 0.493 nan 8.150 nan 0.000 0.457 155 F N -0.241 119.731 119.950 0.036 0.000 2.623 155 F HA 0.261 4.798 4.527 0.017 0.000 0.361 155 F C -1.431 174.392 175.800 0.039 0.000 1.469 155 F CA -1.652 56.373 58.000 0.041 0.000 1.126 155 F CB 0.966 40.001 39.000 0.058 0.000 1.221 155 F HN 0.077 nan 8.300 nan 0.000 0.536 156 P HA -0.231 nan 4.420 nan 0.000 0.218 156 P C -0.080 177.264 177.300 0.074 0.000 1.152 156 P CA 1.733 64.886 63.100 0.089 0.000 0.857 156 P CB 0.109 31.838 31.700 0.049 0.000 0.787 157 N N -0.819 117.929 118.700 0.079 0.000 2.380 157 N HA 0.155 4.906 4.740 0.019 0.000 0.255 157 N C -0.092 175.433 175.510 0.026 0.000 1.158 157 N CA -0.169 52.904 53.050 0.039 0.000 0.878 157 N CB 0.314 38.819 38.487 0.030 0.000 1.138 157 N HN 0.282 nan 8.380 nan 0.000 0.509 158 Q N 0.172 119.994 119.800 0.037 0.000 2.337 158 Q HA 0.334 4.685 4.340 0.019 0.000 0.270 158 Q C -0.745 175.216 176.000 -0.064 0.000 1.043 158 Q CA -0.691 55.110 55.803 -0.004 0.000 0.794 158 Q CB 1.990 30.731 28.738 0.006 0.000 1.281 158 Q HN 0.341 nan 8.270 nan 0.000 0.446 159 N N 0.354 118.986 118.700 -0.114 0.000 2.347 159 N HA 0.050 4.801 4.740 0.019 0.000 0.253 159 N C 0.191 175.632 175.510 -0.115 0.000 1.274 159 N CA -0.286 52.625 53.050 -0.233 0.000 0.941 159 N CB 0.538 38.905 38.487 -0.199 0.000 1.200 159 N HN 0.489 nan 8.380 nan 0.000 0.514 160 Y N 0.665 120.918 120.300 -0.077 0.000 2.181 160 Y HA -0.171 4.391 4.550 0.020 0.000 0.288 160 Y C 1.951 177.863 175.900 0.021 0.000 1.146 160 Y CA 1.024 59.106 58.100 -0.030 0.000 1.164 160 Y CB -0.711 37.538 38.460 -0.351 0.000 0.982 160 Y HN 0.601 nan 8.280 nan 0.000 0.515 161 D N -0.517 119.937 120.400 0.091 0.000 2.378 161 D HA -0.105 4.546 4.640 0.019 0.000 0.227 161 D C 0.959 177.289 176.300 0.049 0.000 1.012 161 D CA 0.585 54.620 54.000 0.057 0.000 0.905 161 D CB -0.541 40.261 40.800 0.002 0.000 0.895 161 D HN 0.430 nan 8.370 nan 0.000 0.532 162 Q N -0.465 119.359 119.800 0.040 0.000 2.217 162 Q HA 0.341 4.692 4.340 0.019 0.000 0.217 162 Q C -0.144 175.844 176.000 -0.019 0.000 0.844 162 Q CA -0.088 55.714 55.803 -0.001 0.000 0.957 162 Q CB 1.142 29.861 28.738 -0.031 0.000 1.127 162 Q HN 0.258 nan 8.270 nan 0.000 0.503 163 L N 1.404 122.658 121.223 0.053 0.000 2.349 163 L HA 0.431 4.783 4.340 0.019 0.000 0.278 163 L C -0.649 176.273 176.870 0.087 0.000 0.996 163 L CA -0.676 54.168 54.840 0.007 0.000 0.825 163 L CB 1.678 43.755 42.059 0.030 0.000 1.243 163 L HN 0.029 nan 8.230 nan 0.000 0.412 164 L N 5.015 126.249 121.223 0.020 0.000 2.426 164 L HA 0.137 4.488 4.340 0.019 0.000 0.271 164 L C -1.310 175.587 176.870 0.045 0.000 1.169 164 L CA -1.316 53.562 54.840 0.063 0.000 0.836 164 L CB 0.702 42.795 42.059 0.058 0.000 1.112 164 L HN 0.370 nan 8.230 nan 0.000 0.465 165 P HA -0.208 nan 4.420 nan 0.000 0.216 165 P C 1.596 179.009 177.300 0.188 0.000 1.150 165 P CA 1.570 64.671 63.100 0.002 0.000 0.843 165 P CB 0.160 31.923 31.700 0.105 0.000 0.787 166 S N -0.868 115.001 115.700 0.281 0.000 2.382 166 S HA -0.257 4.224 4.470 0.019 0.000 0.228 166 S C 1.991 176.752 174.600 0.268 0.000 1.027 166 S CA 1.160 59.576 58.200 0.359 0.000 0.991 166 S CB -1.326 61.999 63.200 0.209 0.000 0.823 166 S HN 0.239 nan 8.310 nan 0.000 0.469 167 Q N 0.810 120.705 119.800 0.159 0.000 2.084 167 Q HA 0.036 4.387 4.340 0.019 0.000 0.202 167 Q C 2.295 178.459 176.000 0.272 0.000 0.978 167 Q CA 1.723 57.627 55.803 0.169 0.000 0.844 167 Q CB -0.456 28.263 28.738 -0.032 0.000 0.898 167 Q HN 0.611 nan 8.270 nan 0.000 0.426 168 I N -0.398 120.255 120.570 0.139 0.000 2.226 168 I HA -0.288 3.893 4.170 0.019 0.000 0.245 168 I C 2.248 178.427 176.117 0.104 0.000 1.100 168 I CA 1.167 62.486 61.300 0.033 0.000 1.374 168 I CB -0.281 37.495 38.000 -0.373 0.000 1.057 168 I HN 0.226 nan 8.210 nan 0.000 0.413 169 Y N 2.012 122.326 120.300 0.022 0.000 2.256 169 Y HA -0.229 4.333 4.550 0.021 0.000 0.288 169 Y C 2.121 178.126 175.900 0.175 0.000 1.155 169 Y CA 1.658 59.844 58.100 0.142 0.000 1.203 169 Y CB -0.057 38.338 38.460 -0.108 0.000 0.980 169 Y HN 0.006 nan 8.280 nan 0.000 0.530 170 K N -0.380 120.166 120.400 0.243 0.000 2.404 170 K HA 0.089 4.421 4.320 0.019 0.000 0.194 170 K C 0.439 177.150 176.600 0.185 0.000 1.023 170 K CA 0.339 56.708 56.287 0.138 0.000 1.094 170 K CB 0.203 32.830 32.500 0.211 0.000 0.841 170 K HN 0.364 nan 8.250 nan 0.000 0.523 171 N N -0.215 118.585 118.700 0.166 0.000 2.118 171 N HA -0.003 4.749 4.740 0.019 0.000 0.226 171 N C 0.722 176.146 175.510 -0.143 0.000 1.305 171 N CA 0.076 53.139 53.050 0.023 0.000 0.890 171 N CB 0.596 39.053 38.487 -0.049 0.000 1.118 171 N HN 0.265 nan 8.380 nan 0.000 0.511 172 Y N 0.452 120.742 120.300 -0.016 0.000 2.561 172 Y HA -0.051 4.508 4.550 0.015 0.000 0.291 172 Y C 2.048 177.920 175.900 -0.048 0.000 1.141 172 Y CA 0.110 58.209 58.100 -0.001 0.000 1.303 172 Y CB -1.014 37.571 38.460 0.209 0.000 1.015 172 Y HN 0.052 nan 8.280 nan 0.000 0.547 173 Y N 0.215 120.291 120.300 -0.372 0.000 2.574 173 Y HA 0.004 4.565 4.550 0.018 0.000 0.294 173 Y C 1.667 177.501 175.900 -0.111 0.000 1.142 173 Y CA 0.858 58.786 58.100 -0.285 0.000 1.314 173 Y CB -0.745 37.505 38.460 -0.351 0.000 0.991 173 Y HN 0.226 nan 8.280 nan 0.000 0.555 174 Q N 1.032 120.302 119.800 -0.883 0.000 2.432 174 Q HA 0.300 4.652 4.340 0.019 0.000 0.205 174 Q C 0.423 176.276 176.000 -0.245 0.000 0.945 174 Q CA 0.565 55.989 55.803 -0.632 0.000 0.924 174 Q CB 0.400 28.712 28.738 -0.710 0.000 1.016 174 Q HN 0.678 nan 8.270 nan 0.000 0.503 175 G N 0.561 109.291 108.800 -0.116 0.000 2.379 175 G HA2 0.056 4.028 3.960 0.019 0.000 0.609 175 G HA3 0.056 4.028 3.960 0.019 0.000 0.609 175 G C -1.479 173.473 174.900 0.087 0.000 1.484 175 G CA -1.062 44.040 45.100 0.003 0.000 0.921 175 G HN 0.078 nan 8.290 nan 0.000 0.658 176 I N 0.882 121.529 120.570 0.128 0.000 2.466 176 I HA 0.454 4.635 4.170 0.019 0.000 0.289 176 I C -0.023 176.197 176.117 0.171 0.000 1.026 176 I CA -0.673 60.744 61.300 0.194 0.000 1.078 176 I CB 2.268 40.377 38.000 0.181 0.000 1.249 176 I HN 0.603 nan 8.210 nan 0.000 0.429 177 E N 7.012 127.341 120.200 0.216 0.000 2.113 177 E HA 0.391 4.752 4.350 0.019 0.000 0.273 177 E C -1.113 175.634 176.600 0.243 0.000 0.924 177 E CA -0.726 55.782 56.400 0.180 0.000 0.764 177 E CB 1.230 31.019 29.700 0.150 0.000 1.104 177 E HN 0.374 nan 8.360 nan 0.000 0.406 178 I N 3.777 124.468 120.570 0.203 0.000 2.396 178 I HA 0.139 4.320 4.170 0.019 0.000 0.292 178 I C -0.264 175.962 176.117 0.182 0.000 0.999 178 I CA -0.536 60.910 61.300 0.243 0.000 1.310 178 I CB 1.332 39.431 38.000 0.166 0.000 1.404 178 I HN 0.589 nan 8.210 nan 0.000 0.496 179 Q N 4.734 124.644 119.800 0.183 0.000 2.560 179 Q HA 0.281 4.632 4.340 0.019 0.000 0.238 179 Q C -0.279 175.680 176.000 -0.069 0.000 1.079 179 Q CA -0.149 55.714 55.803 0.099 0.000 0.866 179 Q CB 0.898 29.733 28.738 0.162 0.000 1.153 179 Q HN 0.421 nan 8.270 nan 0.000 0.530 180 Q N 1.861 121.676 119.800 0.027 0.000 2.307 180 Q HA 0.069 4.420 4.340 0.019 0.000 0.261 180 Q C -0.122 175.906 176.000 0.047 0.000 1.051 180 Q CA 0.261 56.071 55.803 0.011 0.000 0.911 180 Q CB 0.490 29.254 28.738 0.044 0.000 1.227 180 Q HN 0.770 nan 8.270 nan 0.000 0.418 181 H N 2.326 121.471 119.070 0.124 0.000 2.415 181 H HA 0.129 4.696 4.556 0.019 0.000 0.297 181 H C -0.089 175.233 175.328 -0.010 0.000 1.048 181 H CA 0.372 56.450 56.048 0.049 0.000 1.365 181 H CB 0.567 30.350 29.762 0.035 0.000 1.421 181 H HN 0.346 nan 8.280 nan 0.000 0.533 182 K N 0.061 120.498 120.400 0.062 0.000 2.400 182 K HA 0.169 4.500 4.320 0.019 0.000 0.246 182 K C -0.998 175.551 176.600 -0.086 0.000 0.995 182 K CA -1.015 55.179 56.287 -0.156 0.000 0.840 182 K CB 2.146 34.381 32.500 -0.442 0.000 1.293 182 K HN 0.021 nan 8.250 nan 0.000 0.445 183 Y N -0.077 120.261 120.300 0.064 0.000 4.324 183 Y HA -0.264 4.297 4.550 0.018 0.000 0.224 183 Y C 1.161 177.095 175.900 0.056 0.000 1.113 183 Y CA 1.036 59.169 58.100 0.054 0.000 1.887 183 Y CB -2.908 35.578 38.460 0.043 0.000 1.602 183 Y HN 0.647 nan 8.280 nan 0.000 0.654 184 Q N -0.748 119.143 119.800 0.151 0.000 2.500 184 Q HA -0.093 4.259 4.340 0.019 0.000 0.213 184 Q C 1.296 177.355 176.000 0.098 0.000 0.974 184 Q CA 1.441 57.311 55.803 0.111 0.000 0.918 184 Q CB -0.264 28.521 28.738 0.078 0.000 0.980 184 Q HN 0.763 nan 8.270 nan 0.000 0.505 185 N N 0.592 119.359 118.700 0.112 0.000 2.290 185 N HA -0.095 4.656 4.740 0.019 0.000 0.179 185 N C 1.009 176.575 175.510 0.093 0.000 1.016 185 N CA 0.928 54.031 53.050 0.088 0.000 0.871 185 N CB 0.300 38.837 38.487 0.084 0.000 0.987 185 N HN 0.240 nan 8.380 nan 0.000 0.431 186 E N -0.011 120.271 120.200 0.137 0.000 2.276 186 E HA 0.140 4.501 4.350 0.019 0.000 0.193 186 E C -0.239 176.461 176.600 0.165 0.000 0.983 186 E CA 0.196 56.679 56.400 0.139 0.000 0.861 186 E CB 0.531 30.324 29.700 0.156 0.000 0.817 186 E HN 0.176 nan 8.360 nan 0.000 0.485 187 L N 0.038 121.373 121.223 0.187 0.000 2.371 187 L HA 0.573 4.924 4.340 0.019 0.000 0.262 187 L C -1.879 175.055 176.870 0.107 0.000 1.006 187 L CA -0.895 54.069 54.840 0.207 0.000 0.818 187 L CB 2.382 44.612 42.059 0.285 0.000 1.354 187 L HN -0.228 nan 8.230 nan 0.000 0.415 188 D N 2.870 123.306 120.400 0.060 0.000 2.502 188 D HA 0.529 5.180 4.640 0.019 0.000 0.249 188 D C -1.281 174.989 176.300 -0.050 0.000 1.092 188 D CA -0.072 53.925 54.000 -0.005 0.000 0.839 188 D CB 1.336 42.117 40.800 -0.031 0.000 1.264 188 D HN 0.538 nan 8.370 nan 0.000 0.511 189 I N 3.828 124.326 120.570 -0.121 0.000 2.362 189 I HA 0.365 4.546 4.170 0.019 0.000 0.289 189 I C -0.123 175.851 176.117 -0.239 0.000 0.994 189 I CA -0.842 60.304 61.300 -0.256 0.000 1.158 189 I CB 1.275 38.949 38.000 -0.544 0.000 1.315 189 I HN 0.043 nan 8.210 nan 0.000 0.451 190 K N 6.950 127.228 120.400 -0.204 0.000 2.371 190 K HA 0.606 4.937 4.320 0.019 0.000 0.251 190 K C -0.862 175.631 176.600 -0.177 0.000 0.934 190 K CA -0.649 55.550 56.287 -0.147 0.000 0.798 190 K CB 2.921 35.362 32.500 -0.097 0.000 1.204 190 K HN 0.516 nan 8.250 nan 0.000 0.427 191 I N 4.847 125.303 120.570 -0.190 0.000 2.307 191 I HA 0.201 4.382 4.170 0.019 0.000 0.289 191 I C 1.704 177.625 176.117 -0.326 0.000 1.021 191 I CA -0.221 60.877 61.300 -0.335 0.000 1.224 191 I CB 0.685 38.359 38.000 -0.543 0.000 1.376 191 I HN 0.609 nan 8.210 nan 0.000 0.470 192 I N 2.567 122.985 120.570 -0.253 0.000 3.228 192 I HA 0.287 4.468 4.170 0.019 0.000 0.279 192 I C -0.055 175.928 176.117 -0.223 0.000 1.221 192 I CA 0.398 61.606 61.300 -0.153 0.000 1.458 192 I CB 0.121 38.111 38.000 -0.016 0.000 1.105 192 I HN 0.496 nan 8.210 nan 0.000 0.445 193 N N -0.219 118.226 118.700 -0.425 0.000 2.405 193 N HA 0.505 5.256 4.740 0.019 0.000 0.274 193 N C -1.789 173.295 175.510 -0.711 0.000 1.170 193 N CA -0.417 52.340 53.050 -0.487 0.000 0.848 193 N CB 1.910 40.313 38.487 -0.141 0.000 1.629 193 N HN -0.054 nan 8.380 nan 0.000 0.481 194 F N 1.548 121.112 119.950 -0.644 0.000 2.444 194 F HA 0.604 5.140 4.527 0.015 0.000 0.342 194 F C -0.408 175.347 175.800 -0.075 0.000 1.121 194 F CA -0.513 57.260 58.000 -0.378 0.000 0.997 194 F CB 0.984 39.713 39.000 -0.452 0.000 1.130 194 F HN 0.084 nan 8.300 nan 0.000 0.454 195 L N 3.127 124.419 121.223 0.116 0.000 2.371 195 L HA 0.472 4.823 4.340 0.019 0.000 0.262 195 L C -1.175 175.704 176.870 0.016 0.000 1.006 195 L CA -1.276 53.605 54.840 0.069 0.000 0.818 195 L CB 1.851 43.955 42.059 0.075 0.000 1.354 195 L HN 0.347 nan 8.230 nan 0.000 0.415 196 Y N 1.494 121.826 120.300 0.054 0.000 2.359 196 Y HA 0.146 4.701 4.550 0.008 0.000 0.330 196 Y C -1.483 174.431 175.900 0.023 0.000 1.143 196 Y CA -1.943 56.153 58.100 -0.006 0.000 1.318 196 Y CB 0.137 38.547 38.460 -0.085 0.000 1.234 196 Y HN 0.402 nan 8.280 nan 0.000 0.522 197 P HA -0.168 nan 4.420 nan 0.000 0.216 197 P C 0.425 177.782 177.300 0.095 0.000 1.153 197 P CA 1.832 65.005 63.100 0.120 0.000 0.858 197 P CB 0.389 32.150 31.700 0.101 0.000 0.789 198 D N -2.951 117.500 120.400 0.085 0.000 2.369 198 D HA 0.192 4.843 4.640 0.019 0.000 0.211 198 D C 1.486 177.823 176.300 0.061 0.000 1.077 198 D CA 0.772 54.801 54.000 0.050 0.000 0.842 198 D CB 0.149 40.953 40.800 0.006 0.000 0.947 198 D HN 0.166 nan 8.370 nan 0.000 0.509 199 G N 1.678 110.553 108.800 0.125 0.000 2.194 199 G HA2 -0.213 3.759 3.960 0.019 0.000 0.236 199 G HA3 -0.213 3.759 3.960 0.019 0.000 0.236 199 G C -0.119 174.870 174.900 0.149 0.000 0.987 199 G CA 0.248 45.433 45.100 0.142 0.000 0.635 199 G HN 0.460 nan 8.290 nan 0.000 0.520 200 D N -0.305 120.101 120.400 0.010 0.000 2.934 200 D HA 0.451 5.102 4.640 0.019 0.000 0.230 200 D C 1.264 177.159 176.300 -0.676 0.000 1.204 200 D CA -0.373 53.517 54.000 -0.184 0.000 0.873 200 D CB 0.915 41.622 40.800 -0.156 0.000 1.645 200 D HN 0.455 nan 8.370 nan 0.000 0.502 201 F N 2.340 121.580 119.950 -1.184 0.000 2.087 201 F HA -0.009 4.528 4.527 0.016 0.000 0.299 201 F C 2.010 177.474 175.800 -0.560 0.000 1.100 201 F CA 1.796 58.997 58.000 -1.332 0.000 1.226 201 F CB -1.087 37.442 39.000 -0.785 0.000 0.983 201 F HN 0.417 nan 8.300 nan 0.000 0.479 202 G N -0.373 107.473 108.800 -1.591 0.000 2.476 202 G HA2 -0.360 3.611 3.960 0.019 0.000 0.218 202 G HA3 -0.360 3.611 3.960 0.019 0.000 0.218 202 G C 1.793 176.426 174.900 -0.445 0.000 1.164 202 G CA 1.340 45.848 45.100 -0.988 0.000 0.768 202 G HN 0.529 nan 8.290 nan 0.000 0.560 203 S N 0.529 115.996 115.700 -0.389 0.000 2.368 203 S HA 0.044 4.526 4.470 0.019 0.000 0.225 203 S C 2.700 177.219 174.600 -0.135 0.000 1.030 203 S CA 1.668 59.745 58.200 -0.205 0.000 0.999 203 S CB -0.418 62.687 63.200 -0.159 0.000 0.844 203 S HN 0.580 nan 8.310 nan 0.000 0.459 204 A N 1.701 124.418 122.820 -0.171 0.000 1.897 204 A HA -0.014 4.317 4.320 0.019 0.000 0.215 204 A C 1.955 179.538 177.584 -0.002 0.000 1.181 204 A CA 1.519 53.534 52.037 -0.036 0.000 0.620 204 A CB -0.817 18.208 19.000 0.042 0.000 0.821 204 A HN 0.570 nan 8.150 nan 0.000 0.443 205 N N 0.070 118.742 118.700 -0.047 0.000 2.289 205 N HA -0.100 4.651 4.740 0.019 0.000 0.184 205 N C 1.539 177.055 175.510 0.010 0.000 1.016 205 N CA 1.292 54.356 53.050 0.023 0.000 0.872 205 N CB -0.252 38.274 38.487 0.065 0.000 0.973 205 N HN 0.564 nan 8.380 nan 0.000 0.433 206 K N 0.227 120.610 120.400 -0.029 0.000 2.103 206 K HA 0.055 4.386 4.320 0.019 0.000 0.204 206 K C 0.908 177.508 176.600 0.001 0.000 1.052 206 K CA 1.035 57.309 56.287 -0.023 0.000 0.945 206 K CB -0.023 32.454 32.500 -0.038 0.000 0.722 206 K HN 0.316 nan 8.250 nan 0.000 0.443 207 N N -0.468 118.243 118.700 0.018 0.000 2.280 207 N HA 0.052 4.803 4.740 0.019 0.000 0.192 207 N C 0.225 175.788 175.510 0.087 0.000 1.109 207 N CA 0.219 53.295 53.050 0.043 0.000 0.855 207 N CB 1.007 39.521 38.487 0.044 0.000 0.974 207 N HN 0.173 nan 8.380 nan 0.000 0.482 208 G N 1.298 110.164 108.800 0.110 0.000 2.356 208 G HA2 -0.271 3.700 3.960 0.019 0.000 0.296 208 G HA3 -0.271 3.700 3.960 0.019 0.000 0.296 208 G C -0.185 174.904 174.900 0.316 0.000 1.022 208 G CA 0.661 45.881 45.100 0.199 0.000 0.961 208 G HN 0.278 nan 8.290 nan 0.000 0.510 209 T N -0.550 114.155 114.554 0.251 0.000 2.908 209 T HA 0.791 5.152 4.350 0.019 0.000 0.290 209 T C 0.026 174.859 174.700 0.221 0.000 1.034 209 T CA -0.525 61.746 62.100 0.284 0.000 1.010 209 T CB 2.350 71.324 68.868 0.175 0.000 1.068 209 T HN 0.367 nan 8.240 nan 0.000 0.481 210 L N 1.206 122.572 121.223 0.239 0.000 2.469 210 L HA 0.577 4.928 4.340 0.019 0.000 0.256 210 L C -0.721 176.261 176.870 0.187 0.000 1.006 210 L CA -0.997 53.933 54.840 0.150 0.000 0.832 210 L CB 2.689 44.724 42.059 -0.039 0.000 1.421 210 L HN 0.431 nan 8.230 nan 0.000 0.410 211 K N 2.101 122.591 120.400 0.149 0.000 2.367 211 K HA 0.523 4.854 4.320 0.019 0.000 0.263 211 K C -1.522 175.117 176.600 0.065 0.000 1.000 211 K CA -0.665 55.687 56.287 0.110 0.000 0.891 211 K CB 1.001 33.554 32.500 0.089 0.000 1.117 211 K HN 0.325 nan 8.250 nan 0.000 0.443 212 L N 3.116 124.366 121.223 0.046 0.000 2.260 212 L HA 0.203 4.554 4.340 0.019 0.000 0.289 212 L C 0.135 176.939 176.870 -0.109 0.000 1.057 212 L CA 0.290 55.069 54.840 -0.102 0.000 0.811 212 L CB 1.437 43.482 42.059 -0.023 0.000 1.184 212 L HN 0.508 nan 8.230 nan 0.000 0.429 213 S N 4.760 120.342 115.700 -0.197 0.000 2.439 213 S HA 0.627 5.108 4.470 0.019 0.000 0.282 213 S C -0.093 174.438 174.600 -0.114 0.000 1.170 213 S CA -0.523 57.615 58.200 -0.104 0.000 1.054 213 S CB -0.105 63.035 63.200 -0.100 0.000 0.956 213 S HN 0.436 nan 8.310 nan 0.000 0.490 217 T N 0.466 114.987 114.554 -0.055 0.000 2.767 217 T HA 0.203 4.564 4.350 0.019 0.000 0.284 217 T C -0.458 174.089 174.700 -0.255 0.000 0.973 217 T CA -0.261 61.743 62.100 -0.159 0.000 0.996 217 T CB 1.642 70.426 68.868 -0.140 0.000 0.927 217 T HN 0.417 nan 8.240 nan 0.000 0.456 218 D N 2.596 122.704 120.400 -0.488 0.000 2.352 218 D HA 0.121 4.772 4.640 0.019 0.000 0.245 218 D C 0.913 177.035 176.300 -0.296 0.000 1.224 218 D CA -0.235 53.330 54.000 -0.726 0.000 0.879 218 D CB 0.795 41.121 40.800 -0.790 0.000 1.057 218 D HN 0.393 nan 8.370 nan 0.000 0.491 219 K N 2.983 123.286 120.400 -0.163 0.000 2.442 219 K HA -0.124 4.208 4.320 0.019 0.000 0.198 219 K C 1.631 178.193 176.600 -0.064 0.000 1.042 219 K CA 0.547 56.786 56.287 -0.081 0.000 0.958 219 K CB 0.487 32.974 32.500 -0.022 0.000 0.766 219 K HN 0.353 nan 8.250 nan 0.000 0.474 220 K N 1.646 122.003 120.400 -0.072 0.000 1.991 220 K HA -0.118 4.213 4.320 0.019 0.000 0.208 220 K C 1.643 178.210 176.600 -0.055 0.000 1.038 220 K CA 1.767 58.028 56.287 -0.043 0.000 0.943 220 K CB 0.010 32.496 32.500 -0.023 0.000 0.736 220 K HN 0.109 nan 8.250 nan 0.000 0.440 221 N N 0.072 118.727 118.700 -0.074 0.000 2.416 221 N HA -0.107 4.645 4.740 0.019 0.000 0.177 221 N C 0.034 175.487 175.510 -0.094 0.000 1.036 221 N CA 1.051 54.058 53.050 -0.070 0.000 0.901 221 N CB -0.137 38.315 38.487 -0.059 0.000 0.976 221 N HN 0.362 nan 8.380 nan 0.000 0.444 222 N N -1.325 117.300 118.700 -0.126 0.000 2.882 222 N HA -0.190 4.561 4.740 0.019 0.000 0.249 222 N C -1.276 174.122 175.510 -0.187 0.000 1.079 222 N CA 0.464 53.431 53.050 -0.138 0.000 0.800 222 N CB -1.082 37.346 38.487 -0.098 0.000 1.124 222 N HN 0.461 nan 8.380 nan 0.000 0.557 223 Q N 0.345 119.999 119.800 -0.242 0.000 2.293 223 Q HA 0.374 4.725 4.340 0.019 0.000 0.251 223 Q C -0.459 175.222 176.000 -0.533 0.000 0.930 223 Q CA -0.295 55.281 55.803 -0.379 0.000 0.893 223 Q CB 1.373 29.855 28.738 -0.426 0.000 1.215 223 Q HN 0.153 nan 8.270 nan 0.000 0.425 224 V N 4.702 124.279 119.914 -0.561 0.000 2.394 224 V HA 0.318 4.449 4.120 0.019 0.000 0.282 224 V C -0.913 174.754 176.094 -0.712 0.000 1.031 224 V CA -0.452 61.531 62.300 -0.528 0.000 0.881 224 V CB 0.516 32.113 31.823 -0.376 0.000 0.982 224 V HN 0.594 nan 8.190 nan 0.000 0.451 225 Y N 3.325 123.434 120.300 -0.317 0.000 2.485 225 Y HA 0.662 5.222 4.550 0.017 0.000 0.345 225 Y C -0.510 175.169 175.900 -0.368 0.000 0.998 225 Y CA -0.887 57.097 58.100 -0.192 0.000 1.059 225 Y CB 1.751 40.218 38.460 0.013 0.000 1.234 225 Y HN 0.512 nan 8.280 nan 0.000 0.461 226 Y N 1.277 121.671 120.300 0.158 0.000 2.446 226 Y HA 0.605 5.167 4.550 0.022 0.000 0.338 226 Y C -0.140 175.804 175.900 0.073 0.000 1.055 226 Y CA -1.086 57.059 58.100 0.075 0.000 1.101 226 Y CB 2.064 40.542 38.460 0.030 0.000 1.221 226 Y HN 0.378 nan 8.280 nan 0.000 0.460 227 K N 3.047 123.552 120.400 0.176 0.000 2.561 227 K HA 0.467 4.799 4.320 0.019 0.000 0.254 227 K C -2.162 174.482 176.600 0.073 0.000 0.942 227 K CA -0.516 55.834 56.287 0.104 0.000 0.818 227 K CB 1.347 33.883 32.500 0.060 0.000 1.306 227 K HN 0.698 nan 8.250 nan 0.000 0.435 228 L N 4.763 126.023 121.223 0.062 0.000 2.275 228 L HA 0.496 4.848 4.340 0.019 0.000 0.288 228 L C -0.592 176.309 176.870 0.052 0.000 1.046 228 L CA -1.017 53.851 54.840 0.047 0.000 0.805 228 L CB 1.092 43.176 42.059 0.043 0.000 1.193 228 L HN 0.473 nan 8.230 nan 0.000 0.426 229 L N 3.512 124.771 121.223 0.061 0.000 2.376 229 L HA 0.417 4.769 4.340 0.019 0.000 0.275 229 L C -0.446 176.482 176.870 0.098 0.000 0.987 229 L CA -0.141 54.749 54.840 0.082 0.000 0.828 229 L CB 1.937 44.064 42.059 0.113 0.000 1.249 229 L HN 0.553 nan 8.230 nan 0.000 0.409 230 E N 4.238 124.494 120.200 0.093 0.000 2.130 230 E HA 0.538 4.899 4.350 0.019 0.000 0.284 230 E C -1.153 175.521 176.600 0.124 0.000 1.018 230 E CA -0.630 55.837 56.400 0.111 0.000 0.817 230 E CB 1.154 30.908 29.700 0.089 0.000 1.078 230 E HN 0.590 nan 8.360 nan 0.000 0.396 231 V N 1.945 121.970 119.914 0.184 0.000 2.769 231 V HA 0.778 4.909 4.120 0.019 0.000 0.312 231 V C -0.269 175.961 176.094 0.227 0.000 1.061 231 V CA -0.443 61.957 62.300 0.167 0.000 0.931 231 V CB 1.610 33.526 31.823 0.156 0.000 1.010 231 V HN 0.692 nan 8.190 nan 0.000 0.433 232 S N 1.953 117.695 115.700 0.070 0.000 2.798 232 S HA 0.959 5.441 4.470 0.019 0.000 0.312 232 S C 0.868 175.358 174.600 -0.184 0.000 1.122 232 S CA -0.149 58.089 58.200 0.062 0.000 0.949 232 S CB 1.238 64.467 63.200 0.050 0.000 1.235 232 S HN 2.765 nan 8.310 nan 0.000 0.552 233 G N -0.900 107.825 108.800 -0.126 0.000 2.163 233 G HA2 -0.139 3.832 3.960 0.019 0.000 0.213 233 G HA3 -0.139 3.832 3.960 0.019 0.000 0.213 233 G C -0.287 174.460 174.900 -0.254 0.000 0.991 233 G CA -0.277 44.697 45.100 -0.211 0.000 0.653 233 G HN 0.521 nan 8.290 nan 0.000 0.518 234 F N 0.828 120.809 119.950 0.051 0.000 2.370 234 F HA 0.616 5.156 4.527 0.021 0.000 0.319 234 F C 1.056 176.884 175.800 0.048 0.000 1.129 234 F CA -0.427 57.615 58.000 0.071 0.000 1.109 234 F CB 0.743 39.791 39.000 0.079 0.000 1.262 234 F HN 0.076 nan 8.300 nan 0.000 0.534 235 K N 0.871 121.417 120.400 0.243 0.000 2.440 235 K HA 0.295 4.626 4.320 0.019 0.000 0.270 235 K C -0.510 176.158 176.600 0.114 0.000 0.980 235 K CA 0.181 56.542 56.287 0.124 0.000 0.953 235 K CB 0.335 32.883 32.500 0.081 0.000 0.925 235 K HN 0.811 nan 8.250 nan 0.000 0.497 236 S N 2.128 117.865 115.700 0.061 0.000 2.596 236 S HA 0.439 4.920 4.470 0.019 0.000 0.270 236 S C -1.575 173.025 174.600 0.000 0.000 1.155 236 S CA -1.184 57.040 58.200 0.041 0.000 0.827 236 S CB 1.324 64.547 63.200 0.039 0.000 1.130 236 S HN 0.861 nan 8.310 nan 0.000 0.467 237 N N 0.294 118.982 118.700 -0.021 0.000 2.287 237 N HA 0.352 5.103 4.740 0.019 0.000 0.289 237 N C -2.496 172.938 175.510 -0.127 0.000 1.066 237 N CA -1.731 51.273 53.050 -0.077 0.000 0.841 237 N CB 2.115 40.574 38.487 -0.047 0.000 1.599 237 N HN 0.399 nan 8.380 nan 0.000 0.476 238 P HA -0.183 nan 4.420 nan 0.000 0.218 238 P C 0.196 177.375 177.300 -0.202 0.000 1.146 238 P CA 1.513 64.430 63.100 -0.305 0.000 0.820 238 P CB 0.036 31.439 31.700 -0.493 0.000 0.778 239 Y N -1.590 118.701 120.300 -0.016 0.000 2.444 239 Y HA 0.437 4.997 4.550 0.017 0.000 0.249 239 Y C 2.137 178.005 175.900 -0.055 0.000 1.134 239 Y CA -0.208 57.874 58.100 -0.031 0.000 1.261 239 Y CB -0.562 37.889 38.460 -0.014 0.000 1.143 239 Y HN 0.093 nan 8.280 nan 0.000 0.523 240 G N 0.426 109.267 108.800 0.068 0.000 2.159 240 G HA2 -0.286 3.685 3.960 0.019 0.000 0.256 240 G HA3 -0.286 3.685 3.960 0.019 0.000 0.256 240 G C 0.250 175.221 174.900 0.119 0.000 0.977 240 G CA 0.218 45.320 45.100 0.004 0.000 0.652 240 G HN 0.330 nan 8.290 nan 0.000 0.531 241 V N 1.778 121.800 119.914 0.180 0.000 2.763 241 V HA 0.466 4.597 4.120 0.019 0.000 0.306 241 V C 0.831 177.067 176.094 0.237 0.000 1.059 241 V CA 0.464 62.911 62.300 0.245 0.000 1.138 241 V CB 0.762 32.696 31.823 0.184 0.000 0.940 241 V HN 0.602 nan 8.190 nan 0.000 0.489 242 D N 4.813 125.350 120.400 0.228 0.000 2.466 242 D HA 0.136 4.788 4.640 0.019 0.000 0.262 242 D C 1.059 177.385 176.300 0.043 0.000 1.177 242 D CA -0.012 54.043 54.000 0.092 0.000 1.035 242 D CB 0.364 41.094 40.800 -0.117 0.000 1.105 242 D HN 0.654 nan 8.370 nan 0.000 0.551 243 E N 0.076 120.291 120.200 0.024 0.000 2.396 243 E HA -0.265 4.096 4.350 0.019 0.000 0.200 243 E C -0.059 176.552 176.600 0.019 0.000 1.023 243 E CA 1.035 57.447 56.400 0.021 0.000 0.857 243 E CB -0.786 28.926 29.700 0.020 0.000 0.775 243 E HN 0.589 nan 8.360 nan 0.000 0.525 244 N N -0.218 118.485 118.700 0.005 0.000 2.275 244 N HA 0.239 4.991 4.740 0.019 0.000 0.236 244 N C 0.501 176.017 175.510 0.010 0.000 1.154 244 N CA 0.210 53.263 53.050 0.005 0.000 0.866 244 N CB 1.128 39.609 38.487 -0.010 0.000 1.093 244 N HN 0.318 nan 8.380 nan 0.000 0.515 245 G N 0.305 109.121 108.800 0.027 0.000 2.189 245 G HA2 -0.319 3.652 3.960 0.019 0.000 0.267 245 G HA3 -0.319 3.652 3.960 0.019 0.000 0.267 245 G C 0.374 175.308 174.900 0.058 0.000 0.975 245 G CA 0.524 45.651 45.100 0.045 0.000 0.644 245 G HN 0.336 nan 8.290 nan 0.000 0.537 246 T N 1.127 115.706 114.554 0.041 0.000 2.928 246 T HA 0.441 4.802 4.350 0.019 0.000 0.305 246 T C 0.588 175.405 174.700 0.194 0.000 1.035 246 T CA 0.447 62.591 62.100 0.072 0.000 1.145 246 T CB 1.133 69.985 68.868 -0.027 0.000 0.963 246 T HN 0.309 nan 8.240 nan 0.000 0.545 247 I N 5.533 126.209 120.570 0.177 0.000 2.359 247 I HA 0.313 4.494 4.170 0.019 0.000 0.294 247 I C -2.105 174.116 176.117 0.174 0.000 0.987 247 I CA -2.630 58.766 61.300 0.161 0.000 1.225 247 I CB 1.051 39.089 38.000 0.064 0.000 1.366 247 I HN 0.367 nan 8.210 nan 0.000 0.466 248 P HA 0.120 nan 4.420 nan 0.000 0.261 248 P C 0.811 178.072 177.300 -0.066 0.000 1.203 248 P CA 0.693 63.697 63.100 -0.159 0.000 0.767 248 P CB 0.347 31.830 31.700 -0.361 0.000 0.785 249 G N 2.632 111.425 108.800 -0.012 0.000 2.176 249 G HA2 -0.246 3.725 3.960 0.019 0.000 0.253 249 G HA3 -0.246 3.725 3.960 0.019 0.000 0.253 249 G C -0.124 174.781 174.900 0.008 0.000 0.979 249 G CA -0.426 44.669 45.100 -0.008 0.000 0.641 249 G HN 0.476 nan 8.290 nan 0.000 0.530 250 L N 0.650 121.889 121.223 0.027 0.000 2.287 250 L HA 0.683 5.034 4.340 0.019 0.000 0.287 250 L C 0.505 177.395 176.870 0.032 0.000 1.022 250 L CA -0.551 54.300 54.840 0.020 0.000 0.814 250 L CB 1.213 43.277 42.059 0.008 0.000 1.217 250 L HN 0.471 nan 8.230 nan 0.000 0.420 251 E N 0.000 120.213 120.200 0.022 0.000 2.725 251 E HA 0.000 4.361 4.350 0.019 0.000 0.291 251 E CA 0.000 56.412 56.400 0.021 0.000 0.976 251 E CB 0.000 29.713 29.700 0.021 0.000 0.812 251 E HN 0.000 nan 8.360 nan 0.000 0.440