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 1mqa_1_A DATA FIRST_RESID 127 DATA SEQUENCE MGNVDLVFLF DGSMSLQPDE FQKILDFMKD VMKKLSNTSY QFAAVQFSTS DATA SEQUENCE YKTEFDFSDY VKRKDPDALL KHVKHMLLLT NTFGAINYVA TEVFREELGA DATA SEQUENCE RPDATKVLII ITDGEATDSG NIDAAKDIIR YIIGIGKHFQ TKESQETLHK DATA SEQUENCE FASKPASEFV cILDTFEcLK DLFT 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 127 M HA 0.000 nan 4.480 nan 0.000 0.227 127 M C 0.000 176.295 176.300 -0.008 0.000 1.140 127 M CA 0.000 55.303 55.300 0.005 0.000 0.988 127 M CB 0.000 32.614 32.600 0.023 0.000 1.302 128 G N 0.567 109.356 108.800 -0.018 0.000 2.351 128 G HA2 0.180 4.140 3.960 -0.000 0.000 0.279 128 G HA3 0.180 4.140 3.960 -0.000 0.000 0.279 128 G C -1.659 173.194 174.900 -0.078 0.000 1.297 128 G CA -0.418 44.663 45.100 -0.031 0.000 0.886 128 G HN 0.939 nan 8.290 nan 0.000 0.493 129 N N -0.612 118.032 118.700 -0.092 0.000 2.454 129 N HA 0.367 5.106 4.740 -0.000 0.000 0.260 129 N C -0.051 175.309 175.510 -0.250 0.000 1.218 129 N CA 0.041 53.000 53.050 -0.151 0.000 0.904 129 N CB 2.170 40.593 38.487 -0.106 0.000 1.065 129 N HN 1.141 nan 8.380 nan 0.000 0.462 130 V N -0.915 118.747 119.914 -0.420 0.000 2.876 130 V HA 0.401 4.521 4.120 -0.000 0.000 0.312 130 V C -1.465 174.379 176.094 -0.416 0.000 1.085 130 V CA -0.998 61.027 62.300 -0.458 0.000 0.945 130 V CB 2.168 33.609 31.823 -0.636 0.000 1.017 130 V HN 0.562 nan 8.190 nan 0.000 0.428 131 D N 4.867 125.127 120.400 -0.234 0.000 2.443 131 D HA 0.438 5.078 4.640 -0.000 0.000 0.221 131 D C -0.395 176.063 176.300 0.262 0.000 1.097 131 D CA 0.322 54.276 54.000 -0.077 0.000 0.865 131 D CB 1.634 42.273 40.800 -0.267 0.000 1.034 131 D HN 0.749 nan 8.370 nan 0.000 0.511 132 L N 2.296 123.613 121.223 0.157 0.000 2.307 132 L HA 0.510 4.850 4.340 -0.000 0.000 0.282 132 L C -1.006 175.929 176.870 0.108 0.000 1.051 132 L CA -0.577 54.353 54.840 0.149 0.000 0.804 132 L CB 1.270 43.398 42.059 0.114 0.000 1.197 132 L HN 0.001 nan 8.230 nan 0.000 0.431 133 V N 4.858 124.758 119.914 -0.024 0.000 2.483 133 V HA 0.354 4.474 4.120 -0.000 0.000 0.297 133 V C -0.714 175.304 176.094 -0.127 0.000 1.027 133 V CA -0.416 61.778 62.300 -0.178 0.000 0.855 133 V CB 1.618 33.248 31.823 -0.322 0.000 0.995 133 V HN 0.469 nan 8.190 nan 0.000 0.424 134 F N 5.522 125.509 119.950 0.061 0.000 2.421 134 F HA 0.473 5.000 4.527 -0.000 0.000 0.358 134 F C 0.018 175.947 175.800 0.215 0.000 1.115 134 F CA -0.409 57.687 58.000 0.160 0.000 1.160 134 F CB 1.193 40.283 39.000 0.150 0.000 1.123 134 F HN 0.287 nan 8.300 nan 0.000 0.508 135 L N 7.607 129.053 121.223 0.372 0.000 2.297 135 L HA 0.465 4.804 4.340 -0.000 0.000 0.277 135 L C -0.887 176.259 176.870 0.461 0.000 1.040 135 L CA -0.768 54.265 54.840 0.321 0.000 0.867 135 L CB -0.525 41.643 42.059 0.182 0.000 1.244 135 L HN 0.357 nan 8.230 nan 0.000 0.433 136 F N 1.026 121.113 119.950 0.228 0.000 2.422 136 F HA 0.538 5.065 4.527 -0.000 0.000 0.333 136 F C 0.233 175.809 175.800 -0.373 0.000 1.095 136 F CA -1.293 56.723 58.000 0.027 0.000 1.038 136 F CB 0.471 39.431 39.000 -0.066 0.000 1.156 136 F HN 0.371 nan 8.300 nan 0.000 0.483 137 D N 2.147 122.321 120.400 -0.376 0.000 2.382 137 D HA 0.202 4.842 4.640 -0.000 0.000 0.259 137 D C 0.593 176.740 176.300 -0.256 0.000 1.224 137 D CA 0.299 53.816 54.000 -0.805 0.000 0.894 137 D CB 1.285 41.935 40.800 -0.250 0.000 1.127 137 D HN 0.923 nan 8.370 nan 0.000 0.487 138 G N 2.413 111.006 108.800 -0.344 0.000 4.044 138 G HA2 0.149 4.109 3.960 -0.000 0.000 0.297 138 G HA3 0.149 4.109 3.960 -0.000 0.000 0.297 138 G C 0.556 175.497 174.900 0.067 0.000 1.101 138 G CA -0.081 45.054 45.100 0.057 0.000 0.884 138 G HN 0.477 nan 8.290 nan 0.000 0.538 139 S N -0.956 114.768 115.700 0.039 0.000 2.661 139 S HA 0.331 4.801 4.470 -0.000 0.000 0.265 139 S C 1.624 176.282 174.600 0.097 0.000 1.225 139 S CA -0.520 57.715 58.200 0.059 0.000 0.986 139 S CB 1.168 64.394 63.200 0.042 0.000 1.008 139 S HN 0.081 nan 8.310 nan 0.000 0.565 140 M N 0.971 120.566 119.600 -0.009 0.000 2.460 140 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 140 M C 1.489 177.773 176.300 -0.026 0.000 1.071 140 M CA 1.209 56.465 55.300 -0.073 0.000 1.096 140 M CB -0.666 31.893 32.600 -0.068 0.000 1.408 140 M HN 0.831 nan 8.290 nan 0.000 0.463 141 S N 0.734 116.451 115.700 0.030 0.000 2.428 141 S HA 0.053 4.523 4.470 -0.000 0.000 0.230 141 S C 0.691 175.327 174.600 0.060 0.000 1.014 141 S CA 0.352 58.572 58.200 0.034 0.000 0.957 141 S CB -0.183 63.048 63.200 0.052 0.000 0.784 141 S HN 0.315 nan 8.310 nan 0.000 0.499 142 L N 2.871 124.170 121.223 0.127 0.000 2.331 142 L HA 0.371 4.711 4.340 -0.000 0.000 0.278 142 L C 0.562 177.535 176.870 0.170 0.000 1.106 142 L CA 0.134 55.085 54.840 0.185 0.000 0.824 142 L CB 0.084 42.321 42.059 0.296 0.000 1.142 142 L HN 0.213 nan 8.230 nan 0.000 0.443 143 Q N 5.203 125.079 119.800 0.127 0.000 2.354 143 Q HA 0.195 4.535 4.340 -0.000 0.000 0.244 143 Q C -1.290 174.803 176.000 0.154 0.000 0.969 143 Q CA -1.654 54.203 55.803 0.090 0.000 0.885 143 Q CB 0.709 29.483 28.738 0.059 0.000 1.241 143 Q HN 0.355 nan 8.270 nan 0.000 0.461 144 P HA -0.220 nan 4.420 nan 0.000 0.218 144 P C 0.294 177.696 177.300 0.171 0.000 1.146 144 P CA 1.381 64.578 63.100 0.161 0.000 0.820 144 P CB 0.494 32.241 31.700 0.079 0.000 0.778 145 D N -0.030 120.440 120.400 0.117 0.000 2.091 145 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 145 D C 2.084 178.442 176.300 0.097 0.000 0.980 145 D CA 1.007 55.061 54.000 0.089 0.000 0.831 145 D CB -0.334 40.502 40.800 0.061 0.000 0.987 145 D HN 0.220 nan 8.370 nan 0.000 0.460 146 E N -0.680 119.589 120.200 0.115 0.000 2.118 146 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 146 E C 1.818 178.485 176.600 0.111 0.000 0.992 146 E CA 0.506 56.969 56.400 0.106 0.000 0.804 146 E CB -0.167 29.608 29.700 0.125 0.000 0.741 146 E HN 0.287 nan 8.360 nan 0.000 0.458 147 F N 1.848 121.786 119.950 -0.020 0.000 2.102 147 F HA -0.223 4.304 4.527 0.000 0.000 0.298 147 F C 2.527 178.259 175.800 -0.113 0.000 1.105 147 F CA 1.655 59.583 58.000 -0.120 0.000 1.239 147 F CB -0.140 38.722 39.000 -0.231 0.000 0.991 147 F HN -0.082 nan 8.300 nan 0.000 0.474 148 Q N 0.973 120.811 119.800 0.063 0.000 2.181 148 Q HA -0.228 4.112 4.340 -0.000 0.000 0.205 148 Q C 2.177 178.111 176.000 -0.109 0.000 0.980 148 Q CA 1.844 57.623 55.803 -0.040 0.000 0.862 148 Q CB -0.430 28.328 28.738 0.033 0.000 0.905 148 Q HN 0.440 nan 8.270 nan 0.000 0.429 149 K N -0.565 119.795 120.400 -0.067 0.000 2.148 149 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 149 K C 1.860 178.394 176.600 -0.109 0.000 1.050 149 K CA 1.112 57.362 56.287 -0.061 0.000 0.942 149 K CB -0.085 32.402 32.500 -0.022 0.000 0.724 149 K HN 0.285 nan 8.250 nan 0.000 0.446 150 I N 0.843 121.292 120.570 -0.201 0.000 2.233 150 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 150 I C 2.066 177.951 176.117 -0.387 0.000 1.093 150 I CA 0.947 62.086 61.300 -0.269 0.000 1.380 150 I CB -0.161 37.611 38.000 -0.380 0.000 1.067 150 I HN 0.148 nan 8.210 nan 0.000 0.413 151 L N 0.343 121.249 121.223 -0.528 0.000 2.017 151 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 151 L C 2.217 178.863 176.870 -0.373 0.000 1.073 151 L CA 1.358 55.873 54.840 -0.542 0.000 0.745 151 L CB -0.788 40.992 42.059 -0.465 0.000 0.894 151 L HN 0.269 nan 8.230 nan 0.000 0.432 152 D N -0.245 120.006 120.400 -0.247 0.000 2.117 152 D HA -0.222 4.417 4.640 -0.000 0.000 0.197 152 D C 1.890 178.069 176.300 -0.202 0.000 0.987 152 D CA 1.193 55.081 54.000 -0.187 0.000 0.829 152 D CB -0.325 40.411 40.800 -0.106 0.000 0.961 152 D HN 0.195 nan 8.370 nan 0.000 0.460 153 F N 1.198 120.956 119.950 -0.321 0.000 2.069 153 F HA -0.193 4.334 4.527 0.000 0.000 0.298 153 F C 2.396 177.935 175.800 -0.435 0.000 1.113 153 F CA 1.423 59.203 58.000 -0.366 0.000 1.214 153 F CB -0.373 38.425 39.000 -0.338 0.000 0.978 153 F HN -0.158 nan 8.300 nan 0.000 0.474 154 M N 0.216 119.470 119.600 -0.577 0.000 2.080 154 M HA -0.267 4.213 4.480 -0.000 0.000 0.260 154 M C 2.162 177.941 176.300 -0.870 0.000 1.068 154 M CA 2.067 56.772 55.300 -0.992 0.000 1.109 154 M CB -0.491 31.466 32.600 -1.072 0.000 1.342 154 M HN 0.081 nan 8.290 nan 0.000 0.405 155 K N 0.071 120.116 120.400 -0.591 0.000 2.032 155 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 155 K C 1.566 177.928 176.600 -0.395 0.000 1.048 155 K CA 1.497 57.524 56.287 -0.433 0.000 0.927 155 K CB -0.352 31.963 32.500 -0.309 0.000 0.712 155 K HN 0.340 nan 8.250 nan 0.000 0.441 156 D N 0.581 120.740 120.400 -0.402 0.000 2.144 156 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 156 D C 2.034 178.084 176.300 -0.416 0.000 0.984 156 D CA 0.916 54.702 54.000 -0.355 0.000 0.834 156 D CB -0.169 40.450 40.800 -0.301 0.000 0.955 156 D HN -0.043 nan 8.370 nan 0.000 0.465 157 V N 1.132 120.712 119.914 -0.556 0.000 2.295 157 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 157 V C 2.582 178.527 176.094 -0.249 0.000 1.049 157 V CA 1.348 63.429 62.300 -0.364 0.000 1.024 157 V CB -0.399 31.216 31.823 -0.348 0.000 0.648 157 V HN 0.193 nan 8.190 nan 0.000 0.447 158 M N -0.739 118.603 119.600 -0.431 0.000 2.159 158 M HA -0.203 4.277 4.480 -0.000 0.000 0.263 158 M C 2.301 178.505 176.300 -0.160 0.000 1.063 158 M CA 1.830 56.822 55.300 -0.513 0.000 1.110 158 M CB -0.438 31.797 32.600 -0.607 0.000 1.374 158 M HN 0.252 nan 8.290 nan 0.000 0.411 159 K N 0.314 120.608 120.400 -0.177 0.000 2.057 159 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 159 K C 1.846 178.386 176.600 -0.100 0.000 1.049 159 K CA 1.216 57.440 56.287 -0.106 0.000 0.931 159 K CB -0.102 32.315 32.500 -0.138 0.000 0.714 159 K HN 0.301 nan 8.250 nan 0.000 0.440 160 K N 0.516 120.800 120.400 -0.194 0.000 2.283 160 K HA -0.055 4.264 4.320 -0.000 0.000 0.202 160 K C 1.191 177.738 176.600 -0.088 0.000 1.048 160 K CA 0.751 56.884 56.287 -0.256 0.000 0.948 160 K CB 0.110 32.201 32.500 -0.682 0.000 0.742 160 K HN 0.097 nan 8.250 nan 0.000 0.458 161 L N 1.399 122.635 121.223 0.022 0.000 2.872 161 L HA 0.085 4.425 4.340 -0.000 0.000 0.245 161 L C 0.206 177.209 176.870 0.221 0.000 1.211 161 L CA -0.536 54.372 54.840 0.114 0.000 1.013 161 L CB 0.505 42.657 42.059 0.156 0.000 1.326 161 L HN 0.033 nan 8.230 nan 0.000 0.525 162 S N -1.153 114.645 115.700 0.163 0.000 2.579 162 S HA 0.021 4.491 4.470 -0.000 0.000 0.275 162 S C 1.116 175.821 174.600 0.176 0.000 1.345 162 S CA -0.234 58.089 58.200 0.205 0.000 1.031 162 S CB 0.701 63.966 63.200 0.109 0.000 0.892 162 S HN 0.497 nan 8.310 nan 0.000 0.529 163 N N 0.244 119.060 118.700 0.193 0.000 2.681 163 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 163 N C 0.023 175.623 175.510 0.149 0.000 1.133 163 N CA 1.446 54.583 53.050 0.145 0.000 0.732 163 N CB -1.835 36.706 38.487 0.089 0.000 1.107 163 N HN 0.986 nan 8.380 nan 0.000 0.559 164 T N -3.779 110.892 114.554 0.196 0.000 2.892 164 T HA 0.463 4.813 4.350 -0.000 0.000 0.280 164 T C 1.432 176.263 174.700 0.219 0.000 1.004 164 T CA -0.050 62.168 62.100 0.196 0.000 0.950 164 T CB 0.793 69.785 68.868 0.208 0.000 1.309 164 T HN 0.213 nan 8.240 nan 0.000 0.592 165 S N -1.597 114.237 115.700 0.224 0.000 2.603 165 S HA 0.024 4.494 4.470 -0.000 0.000 0.229 165 S C 0.009 174.655 174.600 0.077 0.000 0.972 165 S CA -0.120 58.157 58.200 0.128 0.000 0.935 165 S CB -0.973 62.267 63.200 0.065 0.000 0.769 165 S HN 0.545 nan 8.310 nan 0.000 0.536 166 Y N 2.285 122.544 120.300 -0.068 0.000 2.346 166 Y HA 0.468 5.018 4.550 0.000 0.000 0.330 166 Y C 0.849 176.491 175.900 -0.429 0.000 1.178 166 Y CA -0.482 57.439 58.100 -0.299 0.000 1.331 166 Y CB 0.487 38.711 38.460 -0.393 0.000 1.253 166 Y HN 0.269 nan 8.280 nan 0.000 0.529 167 Q N 2.861 122.388 119.800 -0.455 0.000 2.337 167 Q HA 0.495 4.835 4.340 -0.000 0.000 0.270 167 Q C -1.578 174.208 176.000 -0.356 0.000 1.043 167 Q CA -0.649 55.013 55.803 -0.235 0.000 0.794 167 Q CB 1.913 30.691 28.738 0.067 0.000 1.281 167 Q HN 0.574 nan 8.270 nan 0.000 0.446 168 F N 0.496 120.451 119.950 0.007 0.000 2.575 168 F HA 0.894 5.422 4.527 0.001 0.000 0.330 168 F C 0.070 175.768 175.800 -0.170 0.000 1.056 168 F CA -0.952 57.047 58.000 -0.001 0.000 0.964 168 F CB 1.878 40.880 39.000 0.004 0.000 1.258 168 F HN 0.524 nan 8.300 nan 0.000 0.484 169 A N 0.679 123.301 122.820 -0.331 0.000 2.566 169 A HA 0.844 5.164 4.320 -0.000 0.000 0.297 169 A C -1.852 175.283 177.584 -0.748 0.000 1.059 169 A CA -0.526 50.895 52.037 -1.027 0.000 0.691 169 A CB 1.102 19.239 19.000 -1.439 0.000 1.282 169 A HN 1.177 nan 8.150 nan 0.000 0.401 170 A N 0.759 122.957 122.820 -1.036 0.000 2.386 170 A HA 0.805 5.125 4.320 -0.000 0.000 0.311 170 A C -1.168 176.380 177.584 -0.060 0.000 1.068 170 A CA -0.578 51.335 52.037 -0.206 0.000 0.743 170 A CB 1.595 20.663 19.000 0.113 0.000 1.258 170 A HN 1.606 nan 8.150 nan 0.000 0.429 171 V N 2.533 122.495 119.914 0.080 0.000 2.524 171 V HA 0.351 4.471 4.120 -0.000 0.000 0.297 171 V C -0.194 175.671 176.094 -0.382 0.000 1.035 171 V CA -0.464 61.821 62.300 -0.026 0.000 0.867 171 V CB 1.525 33.401 31.823 0.088 0.000 1.004 171 V HN 0.989 nan 8.190 nan 0.000 0.426 172 Q N 4.697 124.110 119.800 -0.647 0.000 2.279 172 Q HA 0.581 4.920 4.340 -0.000 0.000 0.256 172 Q C -1.132 174.646 176.000 -0.369 0.000 0.937 172 Q CA -0.436 54.668 55.803 -1.165 0.000 0.933 172 Q CB 1.202 29.460 28.738 -0.799 0.000 1.189 172 Q HN 0.731 nan 8.270 nan 0.000 0.417 173 F N 1.288 121.045 119.950 -0.322 0.000 2.575 173 F HA 0.856 5.382 4.527 -0.000 0.000 0.330 173 F C -0.102 175.676 175.800 -0.036 0.000 1.056 173 F CA -0.615 57.354 58.000 -0.051 0.000 0.964 173 F CB 1.854 40.910 39.000 0.094 0.000 1.258 173 F HN 0.566 nan 8.300 nan 0.000 0.484 174 S N -0.102 115.730 115.700 0.221 0.000 4.572 174 S HA 0.136 4.606 4.470 -0.000 0.000 0.234 174 S C 0.902 175.560 174.600 0.096 0.000 1.071 174 S CA 0.433 58.690 58.200 0.095 0.000 1.087 174 S CB 0.235 63.413 63.200 -0.038 0.000 1.979 174 S HN 0.787 nan 8.310 nan 0.000 0.503 175 T N 2.086 116.617 114.554 -0.039 0.000 2.737 175 T HA 0.192 4.542 4.350 -0.000 0.000 0.265 175 T C 0.840 175.312 174.700 -0.380 0.000 1.038 175 T CA 1.463 63.491 62.100 -0.121 0.000 1.144 175 T CB -0.350 68.457 68.868 -0.102 0.000 0.866 175 T HN 0.374 nan 8.240 nan 0.000 0.434 176 S N -0.418 115.013 115.700 -0.448 0.000 2.767 176 S HA 0.649 5.119 4.470 -0.000 0.000 0.300 176 S C -1.430 172.666 174.600 -0.840 0.000 1.123 176 S CA -0.765 56.992 58.200 -0.738 0.000 0.992 176 S CB 0.672 63.644 63.200 -0.380 0.000 1.138 176 S HN 0.303 nan 8.310 nan 0.000 0.550 177 Y N 0.803 120.926 120.300 -0.294 0.000 2.361 177 Y HA 0.584 5.134 4.550 -0.000 0.000 0.337 177 Y C -0.058 175.564 175.900 -0.463 0.000 0.965 177 Y CA -0.901 56.918 58.100 -0.468 0.000 1.091 177 Y CB 1.104 38.978 38.460 -0.978 0.000 1.182 177 Y HN 0.411 nan 8.280 nan 0.000 0.450 178 K N 1.660 121.983 120.400 -0.128 0.000 2.426 178 K HA 0.476 4.796 4.320 -0.000 0.000 0.254 178 K C -1.100 175.529 176.600 0.049 0.000 0.936 178 K CA -0.518 55.745 56.287 -0.039 0.000 0.801 178 K CB 1.304 33.783 32.500 -0.035 0.000 1.139 178 K HN 0.708 nan 8.250 nan 0.000 0.424 179 T N 4.521 119.160 114.554 0.142 0.000 2.776 179 T HA 0.050 4.400 4.350 -0.000 0.000 0.292 179 T C 0.942 175.716 174.700 0.122 0.000 0.921 179 T CA -0.356 61.817 62.100 0.122 0.000 1.038 179 T CB 0.742 69.684 68.868 0.123 0.000 0.910 179 T HN 0.531 nan 8.240 nan 0.000 0.536 180 E N 2.316 122.598 120.200 0.137 0.000 2.153 180 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 180 E C 0.378 177.273 176.600 0.492 0.000 0.988 180 E CA 1.045 57.623 56.400 0.297 0.000 0.811 180 E CB 0.003 29.923 29.700 0.367 0.000 0.746 180 E HN 0.804 nan 8.360 nan 0.000 0.466 181 F N -0.610 119.449 119.950 0.182 0.000 2.704 181 F HA 0.326 4.853 4.527 -0.001 0.000 0.312 181 F C -1.801 174.029 175.800 0.050 0.000 1.108 181 F CA -1.651 56.429 58.000 0.134 0.000 1.005 181 F CB 0.726 39.818 39.000 0.154 0.000 1.277 181 F HN -0.226 nan 8.300 nan 0.000 0.445 182 D N 2.036 122.454 120.400 0.031 0.000 2.449 182 D HA 0.493 5.133 4.640 -0.000 0.000 0.250 182 D C 0.626 176.946 176.300 0.033 0.000 1.050 182 D CA -0.794 53.081 54.000 -0.207 0.000 1.024 182 D CB 0.819 41.537 40.800 -0.137 0.000 1.218 182 D HN 0.300 nan 8.370 nan 0.000 0.566 183 F N 0.394 120.407 119.950 0.104 0.000 2.048 183 F HA -0.290 4.237 4.527 0.001 0.000 0.296 183 F C 2.792 178.732 175.800 0.235 0.000 1.109 183 F CA 2.076 60.182 58.000 0.176 0.000 1.214 183 F CB -1.365 37.678 39.000 0.070 0.000 0.963 183 F HN 0.474 nan 8.300 nan 0.000 0.491 184 S N -0.584 115.327 115.700 0.351 0.000 2.400 184 S HA -0.210 4.260 4.470 -0.000 0.000 0.232 184 S C 1.669 176.403 174.600 0.223 0.000 1.025 184 S CA 1.587 59.932 58.200 0.241 0.000 0.993 184 S CB -0.648 62.655 63.200 0.171 0.000 0.808 184 S HN 0.393 nan 8.310 nan 0.000 0.478 185 D N 0.241 120.802 120.400 0.269 0.000 2.123 185 D HA -0.029 4.611 4.640 -0.000 0.000 0.200 185 D C 1.620 178.068 176.300 0.245 0.000 0.976 185 D CA 1.113 55.259 54.000 0.244 0.000 0.831 185 D CB -0.527 40.462 40.800 0.315 0.000 0.974 185 D HN 0.537 nan 8.370 nan 0.000 0.469 186 Y N 2.318 122.798 120.300 0.299 0.000 2.089 186 Y HA -0.251 4.298 4.550 -0.001 0.000 0.282 186 Y C 2.292 178.300 175.900 0.180 0.000 1.139 186 Y CA 1.685 59.942 58.100 0.262 0.000 1.123 186 Y CB -0.526 38.214 38.460 0.466 0.000 0.980 186 Y HN -0.104 nan 8.280 nan 0.000 0.493 187 V N -0.800 119.214 119.914 0.167 0.000 2.828 187 V HA -0.215 3.905 4.120 -0.000 0.000 0.260 187 V C 2.063 178.136 176.094 -0.035 0.000 1.101 187 V CA 2.249 64.573 62.300 0.039 0.000 1.123 187 V CB -0.888 31.022 31.823 0.145 0.000 0.704 187 V HN 0.408 nan 8.190 nan 0.000 0.493 188 K N -0.416 119.974 120.400 -0.017 0.000 2.242 188 K HA 0.078 4.398 4.320 -0.000 0.000 0.200 188 K C 2.262 178.817 176.600 -0.074 0.000 1.050 188 K CA 0.251 56.523 56.287 -0.025 0.000 0.981 188 K CB 0.183 32.692 32.500 0.016 0.000 0.795 188 K HN 0.401 nan 8.250 nan 0.000 0.477 189 R N 0.221 120.646 120.500 -0.126 0.000 2.167 189 R HA 0.158 4.498 4.340 -0.000 0.000 0.195 189 R C 0.460 176.618 176.300 -0.237 0.000 1.027 189 R CA 0.316 56.325 56.100 -0.153 0.000 1.114 189 R CB -0.114 30.103 30.300 -0.137 0.000 1.075 189 R HN 0.028 nan 8.270 nan 0.000 0.538 190 K N 1.382 121.518 120.400 -0.439 0.000 3.193 190 K HA -0.160 4.160 4.320 -0.000 0.000 0.294 190 K C -0.348 176.093 176.600 -0.264 0.000 1.185 190 K CA 1.163 57.087 56.287 -0.605 0.000 0.866 190 K CB -1.009 31.249 32.500 -0.403 0.000 1.227 190 K HN 0.186 nan 8.250 nan 0.000 0.467 191 D N -0.154 120.123 120.400 -0.205 0.000 2.472 191 D HA 0.187 4.826 4.640 -0.000 0.000 0.234 191 D C -1.835 174.370 176.300 -0.158 0.000 1.088 191 D CA -2.362 51.554 54.000 -0.140 0.000 0.882 191 D CB 1.400 42.121 40.800 -0.131 0.000 1.037 191 D HN -0.160 nan 8.370 nan 0.000 0.520 192 P HA -0.126 nan 4.420 nan 0.000 0.214 192 P C 0.628 177.802 177.300 -0.210 0.000 1.163 192 P CA 1.089 64.075 63.100 -0.190 0.000 0.889 192 P CB 0.468 32.064 31.700 -0.174 0.000 0.790 193 D N -0.836 119.469 120.400 -0.159 0.000 2.123 193 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 193 D C 1.979 178.213 176.300 -0.111 0.000 0.992 193 D CA 1.693 55.615 54.000 -0.130 0.000 0.833 193 D CB -0.848 39.891 40.800 -0.103 0.000 0.954 193 D HN 0.099 nan 8.370 nan 0.000 0.455 194 A N 0.104 122.850 122.820 -0.123 0.000 1.929 194 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 194 A C 2.113 179.614 177.584 -0.137 0.000 1.176 194 A CA 0.599 52.568 52.037 -0.113 0.000 0.628 194 A CB -0.612 18.319 19.000 -0.116 0.000 0.816 194 A HN 0.203 nan 8.150 nan 0.000 0.444 195 L N -0.881 120.208 121.223 -0.223 0.000 2.362 195 L HA -0.003 4.337 4.340 -0.000 0.000 0.219 195 L C 1.229 178.081 176.870 -0.031 0.000 1.134 195 L CA 0.598 55.255 54.840 -0.305 0.000 0.807 195 L CB -0.215 41.337 42.059 -0.845 0.000 0.927 195 L HN 0.322 nan 8.230 nan 0.000 0.447 196 L N -1.141 120.076 121.223 -0.010 0.000 3.014 196 L HA 0.111 4.451 4.340 -0.000 0.000 0.263 196 L C 1.957 178.899 176.870 0.120 0.000 1.207 196 L CA -0.070 54.823 54.840 0.089 0.000 1.017 196 L CB 0.134 42.139 42.059 -0.091 0.000 1.360 196 L HN 0.079 nan 8.230 nan 0.000 0.560 197 K N 0.937 121.432 120.400 0.157 0.000 2.025 197 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 197 K C 2.182 178.906 176.600 0.206 0.000 1.049 197 K CA 1.704 58.063 56.287 0.120 0.000 0.933 197 K CB 0.035 32.567 32.500 0.053 0.000 0.714 197 K HN 0.459 nan 8.250 nan 0.000 0.438 198 H N -0.152 118.940 119.070 0.038 0.000 2.546 198 H HA 0.045 4.601 4.556 -0.000 0.000 0.277 198 H C 0.283 175.670 175.328 0.097 0.000 1.004 198 H CA 0.068 56.153 56.048 0.061 0.000 1.231 198 H CB -1.233 28.567 29.762 0.063 0.000 1.382 198 H HN -0.121 nan 8.280 nan 0.000 0.580 199 V N 2.659 122.469 119.914 -0.174 0.000 2.539 199 V HA -0.065 4.055 4.120 -0.000 0.000 0.300 199 V C 0.411 176.558 176.094 0.088 0.000 1.019 199 V CA 0.685 62.923 62.300 -0.103 0.000 1.160 199 V CB -0.269 31.582 31.823 0.046 0.000 0.901 199 V HN 0.360 nan 8.190 nan 0.000 0.481 200 K N 3.966 124.416 120.400 0.083 0.000 2.323 200 K HA 0.367 4.687 4.320 -0.000 0.000 0.259 200 K C -0.181 176.473 176.600 0.091 0.000 0.947 200 K CA -0.772 55.572 56.287 0.095 0.000 0.819 200 K CB 1.495 34.017 32.500 0.035 0.000 1.109 200 K HN 0.771 nan 8.250 nan 0.000 0.429 201 H N 3.845 122.807 119.070 -0.181 0.000 3.187 201 H HA -0.061 4.495 4.556 0.000 0.000 0.286 201 H C 1.002 176.132 175.328 -0.330 0.000 0.944 201 H CA -0.067 55.612 56.048 -0.615 0.000 1.429 201 H CB 0.514 29.697 29.762 -0.965 0.000 1.483 201 H HN 0.576 nan 8.280 nan 0.000 0.555 202 M N 4.290 123.905 119.600 0.025 0.000 2.067 202 M HA -0.151 4.328 4.480 -0.000 0.000 0.260 202 M C 1.074 177.307 176.300 -0.111 0.000 1.069 202 M CA 1.299 56.577 55.300 -0.036 0.000 1.117 202 M CB 0.052 32.631 32.600 -0.034 0.000 1.334 202 M HN 0.733 nan 8.290 nan 0.000 0.407 203 L N 0.271 121.412 121.223 -0.138 0.000 3.598 203 L HA -0.231 4.108 4.340 -0.000 0.000 0.422 203 L C -0.316 176.468 176.870 -0.142 0.000 1.262 203 L CA -0.281 54.391 54.840 -0.280 0.000 0.889 203 L CB -2.034 39.772 42.059 -0.421 0.000 1.857 203 L HN 0.305 nan 8.230 nan 0.000 0.858 204 L N -1.658 119.518 121.223 -0.078 0.000 2.606 204 L HA 0.567 4.907 4.340 -0.000 0.000 0.255 204 L C 0.893 177.754 176.870 -0.014 0.000 1.501 204 L CA -1.196 53.613 54.840 -0.052 0.000 1.593 204 L CB 0.405 42.430 42.059 -0.057 0.000 2.049 204 L HN -0.050 nan 8.230 nan 0.000 0.576 205 L N -0.361 120.864 121.223 0.005 0.000 2.394 205 L HA 0.101 4.441 4.340 -0.000 0.000 0.229 205 L C -0.057 176.876 176.870 0.105 0.000 1.225 205 L CA 0.278 55.147 54.840 0.049 0.000 0.829 205 L CB -0.099 41.990 42.059 0.051 0.000 1.195 205 L HN 0.551 nan 8.230 nan 0.000 0.548 206 T N 0.364 115.016 114.554 0.163 0.000 3.466 206 T HA 0.200 4.550 4.350 -0.000 0.000 0.297 206 T C -0.227 174.651 174.700 0.296 0.000 1.640 206 T CA -0.502 61.768 62.100 0.283 0.000 1.631 206 T CB -0.431 68.589 68.868 0.254 0.000 0.928 206 T HN 0.328 nan 8.240 nan 0.000 0.688 207 N N 1.996 120.878 118.700 0.303 0.000 2.739 207 N HA 0.097 4.837 4.740 -0.000 0.000 0.266 207 N C 1.142 176.684 175.510 0.053 0.000 1.168 207 N CA -0.009 53.188 53.050 0.244 0.000 1.055 207 N CB 1.038 39.696 38.487 0.285 0.000 1.393 207 N HN 0.365 nan 8.380 nan 0.000 0.514 208 T N -0.013 114.417 114.554 -0.206 0.000 2.857 208 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 208 T C 1.514 175.860 174.700 -0.590 0.000 1.048 208 T CA 0.875 62.487 62.100 -0.814 0.000 1.139 208 T CB -0.111 68.133 68.868 -1.039 0.000 0.874 208 T HN 0.300 nan 8.240 nan 0.000 0.455 209 F N 1.797 121.683 119.950 -0.107 0.000 2.102 209 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 209 F C 2.732 178.476 175.800 -0.094 0.000 1.105 209 F CA 1.092 59.093 58.000 0.002 0.000 1.239 209 F CB -1.088 37.978 39.000 0.109 0.000 0.991 209 F HN 0.230 nan 8.300 nan 0.000 0.474 210 G N -0.915 107.961 108.800 0.128 0.000 2.443 210 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.219 210 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.219 210 G C 1.825 176.363 174.900 -0.603 0.000 1.131 210 G CA 0.734 45.830 45.100 -0.006 0.000 0.775 210 G HN 0.465 nan 8.290 nan 0.000 0.547 211 A N 0.953 123.327 122.820 -0.744 0.000 1.873 211 A HA 0.096 4.416 4.320 -0.000 0.000 0.215 211 A C 2.349 179.643 177.584 -0.484 0.000 1.186 211 A CA 1.107 52.567 52.037 -0.960 0.000 0.616 211 A CB -0.314 18.144 19.000 -0.903 0.000 0.823 211 A HN 0.348 nan 8.150 nan 0.000 0.442 212 I N 0.193 120.545 120.570 -0.365 0.000 2.286 212 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 212 I C 2.030 178.094 176.117 -0.089 0.000 1.115 212 I CA 1.088 62.280 61.300 -0.180 0.000 1.392 212 I CB -0.474 37.454 38.000 -0.120 0.000 1.065 212 I HN 0.312 nan 8.210 nan 0.000 0.418 213 N N 0.358 119.008 118.700 -0.082 0.000 2.188 213 N HA -0.226 4.514 4.740 -0.000 0.000 0.184 213 N C 1.833 177.315 175.510 -0.047 0.000 1.018 213 N CA 1.264 54.295 53.050 -0.031 0.000 0.858 213 N CB -0.488 38.002 38.487 0.005 0.000 0.989 213 N HN 0.384 nan 8.380 nan 0.000 0.426 214 Y N 2.128 122.272 120.300 -0.261 0.000 2.128 214 Y HA -0.186 4.364 4.550 0.001 0.000 0.284 214 Y C 2.244 178.072 175.900 -0.121 0.000 1.154 214 Y CA 1.223 59.187 58.100 -0.226 0.000 1.149 214 Y CB -0.480 37.699 38.460 -0.468 0.000 0.976 214 Y HN -0.215 nan 8.280 nan 0.000 0.505 215 V N 0.612 120.416 119.914 -0.183 0.000 2.261 215 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 215 V C 2.750 178.815 176.094 -0.048 0.000 1.047 215 V CA 1.981 64.170 62.300 -0.186 0.000 1.015 215 V CB -1.700 30.095 31.823 -0.047 0.000 0.642 215 V HN 0.577 nan 8.190 nan 0.000 0.446 216 A N 0.550 123.401 122.820 0.051 0.000 1.917 216 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 216 A C 2.403 180.027 177.584 0.066 0.000 1.182 216 A CA 3.079 55.187 52.037 0.118 0.000 0.633 216 A CB -0.887 18.138 19.000 0.042 0.000 0.819 216 A HN 0.678 nan 8.150 nan 0.000 0.448 217 T N -4.559 109.979 114.554 -0.026 0.000 3.015 217 T HA 0.148 4.498 4.350 -0.000 0.000 0.250 217 T C 1.336 175.981 174.700 -0.092 0.000 1.057 217 T CA 0.839 62.918 62.100 -0.036 0.000 1.066 217 T CB 0.180 69.033 68.868 -0.024 0.000 0.959 217 T HN 0.383 nan 8.240 nan 0.000 0.488 218 E N 0.980 121.031 120.200 -0.249 0.000 2.330 218 E HA 0.225 4.575 4.350 -0.000 0.000 0.200 218 E C 2.271 178.685 176.600 -0.309 0.000 0.922 218 E CA 0.426 56.619 56.400 -0.345 0.000 0.935 218 E CB -0.004 29.270 29.700 -0.710 0.000 0.917 218 E HN 0.405 nan 8.360 nan 0.000 0.491 219 V N 0.595 120.296 119.914 -0.355 0.000 2.374 219 V HA -0.020 4.100 4.120 -0.000 0.000 0.241 219 V C 0.892 176.926 176.094 -0.099 0.000 1.034 219 V CA 0.744 62.866 62.300 -0.296 0.000 1.037 219 V CB -0.399 31.148 31.823 -0.459 0.000 0.682 219 V HN 0.041 nan 8.190 nan 0.000 0.463 220 F N 3.366 123.355 119.950 0.064 0.000 2.685 220 F HA 0.321 4.847 4.527 -0.001 0.000 0.349 220 F C 0.761 176.579 175.800 0.030 0.000 1.294 220 F CA 0.224 58.292 58.000 0.113 0.000 1.201 220 F CB -0.530 38.489 39.000 0.033 0.000 1.615 220 F HN -0.008 nan 8.300 nan 0.000 0.674 221 R N 1.478 122.088 120.500 0.184 0.000 2.532 221 R HA 0.145 4.485 4.340 -0.000 0.000 0.297 221 R C 1.118 177.470 176.300 0.086 0.000 0.984 221 R CA -0.608 55.552 56.100 0.100 0.000 0.884 221 R CB 1.540 31.877 30.300 0.061 0.000 1.182 221 R HN 0.366 nan 8.270 nan 0.000 0.442 222 E N 2.040 122.268 120.200 0.046 0.000 2.114 222 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 222 E C 0.488 177.114 176.600 0.044 0.000 1.008 222 E CA 1.991 58.406 56.400 0.025 0.000 0.810 222 E CB 0.511 30.216 29.700 0.008 0.000 0.739 222 E HN 0.513 nan 8.360 nan 0.000 0.456 223 E N 0.166 120.395 120.200 0.048 0.000 2.204 223 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 223 E C 1.703 178.349 176.600 0.076 0.000 0.990 223 E CA 0.508 56.940 56.400 0.053 0.000 0.821 223 E CB -0.182 29.545 29.700 0.044 0.000 0.750 223 E HN 0.119 nan 8.360 nan 0.000 0.477 224 L N -0.586 120.696 121.223 0.099 0.000 2.627 224 L HA 0.260 4.600 4.340 -0.000 0.000 0.233 224 L C 1.394 178.393 176.870 0.215 0.000 1.144 224 L CA 1.117 56.039 54.840 0.138 0.000 0.892 224 L CB -0.181 41.955 42.059 0.128 0.000 1.039 224 L HN 0.351 nan 8.230 nan 0.000 0.442 225 G N -2.028 106.873 108.800 0.168 0.000 2.184 225 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.206 225 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.206 225 G C 0.599 175.528 174.900 0.047 0.000 0.995 225 G CA -0.051 45.152 45.100 0.171 0.000 0.651 225 G HN 0.608 nan 8.290 nan 0.000 0.511 226 A N 0.045 122.841 122.820 -0.040 0.000 2.386 226 A HA 0.713 5.033 4.320 -0.000 0.000 0.246 226 A C 0.670 178.132 177.584 -0.203 0.000 1.089 226 A CA 0.497 52.329 52.037 -0.343 0.000 0.790 226 A CB 0.257 19.152 19.000 -0.175 0.000 1.042 226 A HN 0.581 nan 8.150 nan 0.000 0.497 227 R N 1.437 121.789 120.500 -0.248 0.000 2.439 227 R HA 0.335 4.675 4.340 -0.000 0.000 0.310 227 R C -2.330 173.888 176.300 -0.136 0.000 0.955 227 R CA -1.641 54.366 56.100 -0.155 0.000 0.853 227 R CB 1.491 31.698 30.300 -0.155 0.000 1.171 227 R HN 0.425 nan 8.270 nan 0.000 0.449 228 P HA -0.250 nan 4.420 nan 0.000 0.216 228 P C 0.712 177.953 177.300 -0.099 0.000 1.153 228 P CA 1.386 64.433 63.100 -0.087 0.000 0.858 228 P CB 0.225 31.888 31.700 -0.062 0.000 0.789 229 D N -0.706 119.639 120.400 -0.092 0.000 2.317 229 D HA -0.018 4.622 4.640 -0.000 0.000 0.211 229 D C 0.628 176.860 176.300 -0.113 0.000 0.966 229 D CA 0.219 54.165 54.000 -0.090 0.000 0.876 229 D CB -0.695 40.062 40.800 -0.071 0.000 0.927 229 D HN 0.041 nan 8.370 nan 0.000 0.519 230 A N 1.061 123.796 122.820 -0.141 0.000 2.450 230 A HA 0.342 4.662 4.320 -0.000 0.000 0.255 230 A C 0.500 177.969 177.584 -0.191 0.000 1.096 230 A CA -0.149 51.783 52.037 -0.175 0.000 0.778 230 A CB 0.185 19.057 19.000 -0.214 0.000 1.031 230 A HN 0.170 nan 8.150 nan 0.000 0.494 231 T N 2.681 117.124 114.554 -0.186 0.000 2.834 231 T HA 0.228 4.578 4.350 -0.000 0.000 0.298 231 T C 0.156 174.727 174.700 -0.216 0.000 0.966 231 T CA -0.194 61.794 62.100 -0.186 0.000 1.141 231 T CB -0.343 68.440 68.868 -0.141 0.000 0.905 231 T HN 0.569 nan 8.240 nan 0.000 0.535 232 K N 3.757 123.973 120.400 -0.307 0.000 2.339 232 K HA 0.480 4.800 4.320 -0.000 0.000 0.286 232 K C -0.645 175.843 176.600 -0.187 0.000 1.050 232 K CA -0.654 55.369 56.287 -0.440 0.000 0.956 232 K CB 1.114 32.977 32.500 -1.061 0.000 0.990 232 K HN 0.381 nan 8.250 nan 0.000 0.475 233 V N 3.950 123.903 119.914 0.066 0.000 2.823 233 V HA 0.430 4.550 4.120 -0.000 0.000 0.312 233 V C -1.165 175.100 176.094 0.286 0.000 1.072 233 V CA -1.055 61.338 62.300 0.155 0.000 0.937 233 V CB 1.884 33.806 31.823 0.166 0.000 1.013 233 V HN 0.523 nan 8.190 nan 0.000 0.430 234 L N 5.229 126.592 121.223 0.234 0.000 2.439 234 L HA 0.638 4.978 4.340 -0.000 0.000 0.270 234 L C -0.961 176.029 176.870 0.200 0.000 0.972 234 L CA 0.011 54.975 54.840 0.206 0.000 0.836 234 L CB 1.592 43.769 42.059 0.196 0.000 1.255 234 L HN 0.567 nan 8.230 nan 0.000 0.404 235 I N 6.680 127.329 120.570 0.133 0.000 2.330 235 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 235 I C -0.362 175.897 176.117 0.237 0.000 1.025 235 I CA -0.343 61.075 61.300 0.198 0.000 1.197 235 I CB 1.008 39.074 38.000 0.111 0.000 1.358 235 I HN 0.504 nan 8.210 nan 0.000 0.467 236 I N 7.514 128.213 120.570 0.215 0.000 2.281 236 I HA 0.249 4.419 4.170 -0.000 0.000 0.293 236 I C 0.190 176.431 176.117 0.206 0.000 1.085 236 I CA -0.209 61.204 61.300 0.188 0.000 1.257 236 I CB 0.324 38.356 38.000 0.054 0.000 1.430 236 I HN 0.415 nan 8.210 nan 0.000 0.489 237 I N 6.191 126.921 120.570 0.267 0.000 2.278 237 I HA 0.208 4.378 4.170 -0.000 0.000 0.296 237 I C 0.490 176.713 176.117 0.177 0.000 1.121 237 I CA 0.375 61.785 61.300 0.184 0.000 1.267 237 I CB 0.349 38.467 38.000 0.197 0.000 1.447 237 I HN 0.573 nan 8.210 nan 0.000 0.509 238 T N 2.151 116.789 114.554 0.141 0.000 2.647 238 T HA 0.147 4.497 4.350 -0.000 0.000 0.295 238 T C 0.403 175.239 174.700 0.228 0.000 1.126 238 T CA -0.382 61.833 62.100 0.191 0.000 1.040 238 T CB 1.955 70.988 68.868 0.275 0.000 1.472 238 T HN 0.538 nan 8.240 nan 0.000 0.500 239 D N -1.136 119.459 120.400 0.326 0.000 2.216 239 D HA 0.162 4.802 4.640 -0.000 0.000 0.208 239 D C 1.391 178.031 176.300 0.566 0.000 0.960 239 D CA 1.702 56.011 54.000 0.515 0.000 0.861 239 D CB 0.165 41.201 40.800 0.393 0.000 0.985 239 D HN 0.945 nan 8.370 nan 0.000 0.493 240 G N 0.768 109.804 108.800 0.393 0.000 2.254 240 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.225 240 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.225 240 G C 0.136 175.283 174.900 0.411 0.000 1.003 240 G CA -0.073 45.290 45.100 0.439 0.000 0.622 240 G HN 0.254 nan 8.290 nan 0.000 0.507 241 E N 1.721 122.124 120.200 0.338 0.000 2.070 241 E HA 0.600 4.950 4.350 -0.000 0.000 0.282 241 E C 0.531 177.284 176.600 0.256 0.000 1.104 241 E CA 0.597 57.157 56.400 0.267 0.000 0.876 241 E CB 0.947 30.778 29.700 0.218 0.000 1.055 241 E HN 0.790 nan 8.360 nan 0.000 0.401 242 A N 2.453 125.440 122.820 0.277 0.000 2.303 242 A HA 0.422 4.742 4.320 -0.000 0.000 0.317 242 A C 0.894 178.623 177.584 0.242 0.000 1.149 242 A CA -0.517 51.679 52.037 0.266 0.000 0.822 242 A CB 0.735 19.941 19.000 0.343 0.000 1.131 242 A HN 0.449 nan 8.150 nan 0.000 0.493 243 T N 0.867 115.553 114.554 0.220 0.000 3.069 243 T HA 0.137 4.487 4.350 -0.000 0.000 0.252 243 T C -0.131 174.681 174.700 0.188 0.000 1.053 243 T CA 0.584 62.790 62.100 0.177 0.000 0.964 243 T CB -0.373 68.579 68.868 0.140 0.000 1.005 243 T HN 0.871 nan 8.240 nan 0.000 0.532 244 D N -0.029 120.531 120.400 0.267 0.000 2.523 244 D HA 0.575 5.215 4.640 -0.000 0.000 0.236 244 D C -0.617 175.884 176.300 0.335 0.000 1.094 244 D CA -0.736 53.420 54.000 0.260 0.000 0.942 244 D CB 1.343 42.294 40.800 0.252 0.000 1.447 244 D HN -0.133 nan 8.370 nan 0.000 0.479 245 S N -1.314 114.444 115.700 0.096 0.000 2.776 245 S HA 0.996 5.466 4.470 -0.000 0.000 0.306 245 S C 0.291 174.629 174.600 -0.436 0.000 1.114 245 S CA 0.016 58.098 58.200 -0.197 0.000 0.973 245 S CB 1.334 64.457 63.200 -0.129 0.000 1.250 245 S HN 1.141 nan 8.310 nan 0.000 0.549 246 G N 1.042 109.467 108.800 -0.625 0.000 2.316 246 G HA2 0.107 4.067 3.960 -0.000 0.000 0.349 246 G HA3 0.107 4.067 3.960 -0.000 0.000 0.349 246 G C -2.094 172.463 174.900 -0.571 0.000 1.274 246 G CA -0.640 44.182 45.100 -0.462 0.000 1.018 246 G HN 0.963 nan 8.290 nan 0.000 0.486 247 N N -0.614 117.938 118.700 -0.246 0.000 2.225 247 N HA 0.516 5.256 4.740 -0.000 0.000 0.298 247 N C 0.179 175.723 175.510 0.057 0.000 1.076 247 N CA -0.559 52.431 53.050 -0.099 0.000 0.792 247 N CB 2.143 40.589 38.487 -0.070 0.000 1.498 247 N HN 1.319 nan 8.380 nan 0.000 0.474 248 I N -1.841 118.823 120.570 0.156 0.000 3.712 248 I HA 0.308 4.478 4.170 -0.000 0.000 0.342 248 I C -0.250 175.908 176.117 0.069 0.000 1.487 248 I CA -0.510 60.883 61.300 0.156 0.000 1.179 248 I CB -0.090 38.051 38.000 0.236 0.000 1.403 248 I HN 0.199 nan 8.210 nan 0.000 0.444 249 D N 2.561 122.982 120.400 0.034 0.000 2.310 249 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 249 D C 2.147 178.444 176.300 -0.004 0.000 0.965 249 D CA 1.262 55.266 54.000 0.006 0.000 0.879 249 D CB 0.494 41.291 40.800 -0.005 0.000 0.921 249 D HN 0.674 nan 8.370 nan 0.000 0.510 250 A N 0.535 123.358 122.820 0.004 0.000 2.067 250 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 250 A C 1.970 179.544 177.584 -0.017 0.000 1.156 250 A CA 1.203 53.236 52.037 -0.006 0.000 0.683 250 A CB 0.079 19.080 19.000 0.003 0.000 0.808 250 A HN 0.172 nan 8.150 nan 0.000 0.455 251 A N -0.977 121.837 122.820 -0.010 0.000 2.500 251 A HA 0.313 4.633 4.320 -0.000 0.000 0.267 251 A C 1.420 178.970 177.584 -0.057 0.000 1.290 251 A CA -0.109 51.911 52.037 -0.028 0.000 0.928 251 A CB -0.078 18.923 19.000 0.002 0.000 1.066 251 A HN 0.167 nan 8.150 nan 0.000 0.516 252 K N 1.527 121.893 120.400 -0.056 0.000 2.147 252 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 252 K C 0.950 177.485 176.600 -0.108 0.000 1.049 252 K CA 1.562 57.805 56.287 -0.075 0.000 0.936 252 K CB -0.211 32.254 32.500 -0.059 0.000 0.722 252 K HN 0.796 nan 8.250 nan 0.000 0.446 253 D N -0.011 120.320 120.400 -0.116 0.000 2.328 253 D HA -0.038 4.602 4.640 -0.000 0.000 0.226 253 D C 0.391 176.580 176.300 -0.186 0.000 1.066 253 D CA -0.022 53.894 54.000 -0.141 0.000 0.861 253 D CB -0.057 40.663 40.800 -0.134 0.000 0.912 253 D HN 0.120 nan 8.370 nan 0.000 0.521 254 I N 1.550 122.008 120.570 -0.186 0.000 2.354 254 I HA 0.141 4.311 4.170 -0.000 0.000 0.292 254 I C 0.327 176.334 176.117 -0.184 0.000 0.989 254 I CA -1.059 60.115 61.300 -0.209 0.000 1.188 254 I CB 1.942 39.840 38.000 -0.171 0.000 1.342 254 I HN -0.233 nan 8.210 nan 0.000 0.457 255 I N 6.857 127.321 120.570 -0.177 0.000 2.581 255 I HA 0.054 4.224 4.170 -0.000 0.000 0.285 255 I C 0.486 176.494 176.117 -0.183 0.000 1.129 255 I CA 0.430 61.586 61.300 -0.240 0.000 1.397 255 I CB -0.261 37.672 38.000 -0.112 0.000 1.399 255 I HN 0.511 nan 8.210 nan 0.000 0.537 256 R N 6.659 126.959 120.500 -0.334 0.000 2.337 256 R HA 0.431 4.770 4.340 -0.000 0.000 0.319 256 R C -1.196 175.023 176.300 -0.135 0.000 0.954 256 R CA -0.627 55.387 56.100 -0.144 0.000 0.840 256 R CB 1.188 31.430 30.300 -0.096 0.000 1.164 256 R HN 0.342 nan 8.270 nan 0.000 0.472 257 Y N 2.175 122.545 120.300 0.117 0.000 2.376 257 Y HA 0.473 5.023 4.550 -0.001 0.000 0.325 257 Y C 0.307 176.295 175.900 0.147 0.000 1.199 257 Y CA -0.841 57.382 58.100 0.204 0.000 1.206 257 Y CB 1.596 40.187 38.460 0.218 0.000 1.229 257 Y HN 0.452 nan 8.280 nan 0.000 0.480 258 I N 4.147 124.900 120.570 0.306 0.000 2.468 258 I HA 0.392 4.562 4.170 -0.000 0.000 0.285 258 I C -1.695 174.488 176.117 0.112 0.000 1.039 258 I CA -0.682 60.729 61.300 0.185 0.000 1.074 258 I CB 0.476 38.571 38.000 0.158 0.000 1.228 258 I HN 0.414 nan 8.210 nan 0.000 0.436 259 I N 6.862 127.475 120.570 0.072 0.000 2.353 259 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 259 I C 0.804 176.826 176.117 -0.160 0.000 0.992 259 I CA -0.445 60.826 61.300 -0.048 0.000 1.268 259 I CB 1.042 38.981 38.000 -0.102 0.000 1.387 259 I HN 0.652 nan 8.210 nan 0.000 0.478 260 G N 6.844 115.460 108.800 -0.307 0.000 2.347 260 G HA2 0.647 4.607 3.960 -0.000 0.000 0.314 260 G HA3 0.647 4.607 3.960 -0.000 0.000 0.314 260 G C -0.581 174.274 174.900 -0.075 0.000 1.126 260 G CA -0.263 44.525 45.100 -0.521 0.000 0.929 260 G HN 0.442 nan 8.290 nan 0.000 0.441 261 I N 1.294 121.977 120.570 0.187 0.000 2.460 261 I HA 0.914 5.084 4.170 -0.000 0.000 0.298 261 I C 0.607 176.987 176.117 0.438 0.000 0.989 261 I CA -0.784 60.657 61.300 0.235 0.000 1.173 261 I CB 1.609 39.665 38.000 0.094 0.000 1.338 261 I HN 0.942 nan 8.210 nan 0.000 0.456 262 G N 3.844 112.835 108.800 0.319 0.000 2.357 262 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.643 262 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.643 262 G C -0.251 174.792 174.900 0.239 0.000 1.358 262 G CA -0.792 44.486 45.100 0.297 0.000 0.986 262 G HN 0.606 nan 8.290 nan 0.000 0.620 263 K N -0.429 120.095 120.400 0.207 0.000 2.352 263 K HA 0.025 4.345 4.320 -0.000 0.000 0.194 263 K C 2.045 178.699 176.600 0.091 0.000 1.038 263 K CA 0.743 57.109 56.287 0.131 0.000 1.023 263 K CB -0.053 32.491 32.500 0.074 0.000 0.840 263 K HN 0.715 nan 8.250 nan 0.000 0.519 264 H N -0.433 118.460 119.070 -0.296 0.000 2.541 264 H HA -0.115 4.441 4.556 -0.000 0.000 0.289 264 H C 0.351 175.499 175.328 -0.301 0.000 1.054 264 H CA 0.506 56.357 56.048 -0.328 0.000 1.250 264 H CB -0.957 28.568 29.762 -0.395 0.000 1.369 264 H HN 0.010 nan 8.280 nan 0.000 0.578 265 F N 2.723 122.610 119.950 -0.106 0.000 2.783 265 F HA 0.165 4.693 4.527 0.000 0.000 0.338 265 F C 0.799 176.594 175.800 -0.009 0.000 1.178 265 F CA -0.401 57.539 58.000 -0.099 0.000 1.343 265 F CB -0.256 38.667 39.000 -0.128 0.000 1.496 265 F HN 0.331 nan 8.300 nan 0.000 0.583 266 Q N -0.316 119.554 119.800 0.116 0.000 2.628 266 Q HA 0.510 4.850 4.340 -0.000 0.000 0.397 266 Q C -0.819 175.225 176.000 0.074 0.000 0.916 266 Q CA -0.336 55.523 55.803 0.093 0.000 1.071 266 Q CB 0.826 29.606 28.738 0.070 0.000 1.367 266 Q HN 0.177 nan 8.270 nan 0.000 0.404 267 T N 0.150 114.755 114.554 0.086 0.000 3.588 267 T HA 0.074 4.424 4.350 -0.000 0.000 0.428 267 T C 0.104 174.853 174.700 0.082 0.000 1.584 267 T CA -0.805 61.337 62.100 0.069 0.000 1.128 267 T CB 1.233 70.134 68.868 0.055 0.000 1.488 267 T HN 0.113 nan 8.240 nan 0.000 0.460 268 K N 1.388 121.831 120.400 0.072 0.000 2.280 268 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 268 K C 1.576 178.221 176.600 0.075 0.000 1.047 268 K CA 1.301 57.637 56.287 0.082 0.000 0.942 268 K CB 0.162 32.706 32.500 0.073 0.000 0.739 268 K HN 0.699 nan 8.250 nan 0.000 0.457 269 E N 0.396 120.628 120.200 0.054 0.000 2.299 269 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 269 E C 1.828 178.441 176.600 0.021 0.000 0.998 269 E CA 0.957 57.374 56.400 0.029 0.000 0.851 269 E CB 0.088 29.804 29.700 0.027 0.000 0.795 269 E HN 0.314 nan 8.360 nan 0.000 0.492 270 S N 0.578 116.311 115.700 0.055 0.000 2.470 270 S HA -0.088 4.381 4.470 -0.000 0.000 0.225 270 S C 1.818 176.498 174.600 0.132 0.000 1.006 270 S CA 0.355 58.601 58.200 0.077 0.000 0.934 270 S CB -0.015 63.234 63.200 0.081 0.000 0.778 270 S HN 0.173 nan 8.310 nan 0.000 0.517 271 Q N 0.831 120.706 119.800 0.126 0.000 2.435 271 Q HA 0.061 4.401 4.340 -0.000 0.000 0.207 271 Q C 1.639 177.572 176.000 -0.111 0.000 0.956 271 Q CA 0.712 56.586 55.803 0.118 0.000 0.917 271 Q CB -0.155 28.667 28.738 0.141 0.000 0.997 271 Q HN 0.729 nan 8.270 nan 0.000 0.497 272 E N 0.195 120.208 120.200 -0.311 0.000 2.209 272 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 272 E C 1.874 178.179 176.600 -0.492 0.000 0.993 272 E CA 1.326 57.244 56.400 -0.805 0.000 0.819 272 E CB -0.083 29.382 29.700 -0.392 0.000 0.745 272 E HN 0.169 nan 8.360 nan 0.000 0.477 273 T N 0.232 114.695 114.554 -0.153 0.000 3.007 273 T HA -0.074 4.276 4.350 -0.000 0.000 0.270 273 T C 1.479 176.187 174.700 0.013 0.000 1.107 273 T CA 0.470 62.551 62.100 -0.033 0.000 1.118 273 T CB 0.047 68.965 68.868 0.083 0.000 0.889 273 T HN -0.049 nan 8.240 nan 0.000 0.506 274 L N 0.419 121.681 121.223 0.065 0.000 2.270 274 L HA 0.206 4.546 4.340 -0.000 0.000 0.210 274 L C 2.114 179.119 176.870 0.225 0.000 1.104 274 L CA 1.326 56.280 54.840 0.191 0.000 0.804 274 L CB -1.043 41.096 42.059 0.134 0.000 0.937 274 L HN 0.514 nan 8.230 nan 0.000 0.450 275 H N 0.485 119.557 119.070 0.003 0.000 2.422 275 H HA -0.204 4.352 4.556 0.000 0.000 0.298 275 H C 1.857 177.139 175.328 -0.077 0.000 1.098 275 H CA 1.268 57.308 56.048 -0.013 0.000 1.315 275 H CB 0.060 29.819 29.762 -0.005 0.000 1.382 275 H HN 0.426 nan 8.280 nan 0.000 0.523 276 K N 0.638 120.988 120.400 -0.083 0.000 2.360 276 K HA -0.112 4.208 4.320 -0.000 0.000 0.201 276 K C 0.948 177.363 176.600 -0.308 0.000 1.046 276 K CA 1.467 57.605 56.287 -0.249 0.000 0.945 276 K CB -0.047 32.216 32.500 -0.395 0.000 0.750 276 K HN 0.193 nan 8.250 nan 0.000 0.464 277 F N 1.472 121.417 119.950 -0.009 0.000 2.505 277 F HA 0.323 4.850 4.527 -0.000 0.000 0.289 277 F C 1.458 177.222 175.800 -0.060 0.000 1.101 277 F CA -0.400 57.559 58.000 -0.069 0.000 1.446 277 F CB -0.248 38.682 39.000 -0.117 0.000 1.123 277 F HN 0.014 nan 8.300 nan 0.000 0.564 278 A N -0.019 122.875 122.820 0.123 0.000 2.272 278 A HA 0.542 4.862 4.320 -0.000 0.000 0.275 278 A C 0.659 178.148 177.584 -0.159 0.000 1.096 278 A CA -0.372 51.663 52.037 -0.004 0.000 0.822 278 A CB 0.009 19.047 19.000 0.063 0.000 1.088 278 A HN 0.109 nan 8.150 nan 0.000 0.495 279 S N -0.245 115.185 115.700 -0.450 0.000 2.608 279 S HA 0.265 4.735 4.470 -0.000 0.000 0.261 279 S C 0.071 174.427 174.600 -0.408 0.000 1.314 279 S CA -0.285 57.516 58.200 -0.665 0.000 0.992 279 S CB 0.344 62.690 63.200 -1.423 0.000 0.935 279 S HN 0.547 nan 8.310 nan 0.000 0.564 280 K N 2.092 122.337 120.400 -0.258 0.000 2.159 280 K HA 0.406 4.726 4.320 -0.000 0.000 0.266 280 K C -2.417 174.294 176.600 0.185 0.000 0.975 280 K CA -1.728 54.551 56.287 -0.014 0.000 0.865 280 K CB 0.693 33.173 32.500 -0.033 0.000 1.087 280 K HN 0.407 nan 8.250 nan 0.000 0.446 281 P HA 0.078 nan 4.420 nan 0.000 0.279 281 P C -0.088 177.297 177.300 0.141 0.000 1.239 281 P CA -0.215 62.953 63.100 0.113 0.000 0.789 281 P CB 1.535 33.260 31.700 0.041 0.000 0.933 282 A N 3.022 125.821 122.820 -0.036 0.000 1.978 282 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 282 A C 2.204 179.685 177.584 -0.171 0.000 1.170 282 A CA 2.172 54.088 52.037 -0.202 0.000 0.636 282 A CB -1.491 17.077 19.000 -0.719 0.000 0.810 282 A HN 0.685 nan 8.150 nan 0.000 0.448 283 S N -0.771 114.850 115.700 -0.131 0.000 2.447 283 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 283 S C 1.550 176.086 174.600 -0.107 0.000 1.006 283 S CA 1.534 59.679 58.200 -0.092 0.000 0.957 283 S CB -0.132 63.032 63.200 -0.061 0.000 0.773 283 S HN 0.526 nan 8.310 nan 0.000 0.507 284 E N 0.034 120.123 120.200 -0.186 0.000 2.415 284 E HA 0.309 4.659 4.350 -0.000 0.000 0.197 284 E C 0.390 176.609 176.600 -0.634 0.000 1.007 284 E CA 0.315 56.458 56.400 -0.429 0.000 0.890 284 E CB -0.002 29.319 29.700 -0.633 0.000 0.891 284 E HN 0.705 nan 8.360 nan 0.000 0.496 285 F N -1.031 118.888 119.950 -0.053 0.000 2.746 285 F HA 0.302 4.828 4.527 -0.000 0.000 0.320 285 F C -0.186 175.660 175.800 0.077 0.000 1.097 285 F CA -0.374 57.593 58.000 -0.055 0.000 1.195 285 F CB 1.196 40.014 39.000 -0.303 0.000 1.056 285 F HN -0.260 nan 8.300 nan 0.000 0.562 286 V N 1.182 121.185 119.914 0.149 0.000 2.444 286 V HA 0.593 4.713 4.120 -0.000 0.000 0.294 286 V C -0.189 175.950 176.094 0.075 0.000 1.022 286 V CA -1.213 61.154 62.300 0.112 0.000 0.850 286 V CB 1.382 33.246 31.823 0.068 0.000 0.992 286 V HN 0.353 nan 8.190 nan 0.000 0.426 287 c N 4.231 122.868 118.600 0.062 0.000 3.320 287 c HA 0.811 5.381 4.570 -0.000 0.000 0.335 287 c C -0.886 173.193 174.090 -0.017 0.000 1.430 287 c CA -0.844 55.509 56.329 0.040 0.000 1.271 287 c CB 0.895 43.457 42.510 0.087 0.000 1.609 287 c HN 0.600 nan 8.230 nan 0.000 0.457 288 I N 1.175 121.745 120.570 0.000 0.000 2.677 288 I HA 0.333 4.503 4.170 -0.000 0.000 0.305 288 I C 1.212 177.331 176.117 0.003 0.000 0.988 288 I CA -0.442 60.843 61.300 -0.026 0.000 1.260 288 I CB 1.327 39.347 38.000 0.033 0.000 1.410 288 I HN 0.866 nan 8.210 nan 0.000 0.523 289 L N 2.397 123.558 121.223 -0.104 0.000 2.217 289 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 289 L C 1.510 178.410 176.870 0.051 0.000 1.107 289 L CA 1.424 56.096 54.840 -0.280 0.000 0.783 289 L CB -0.206 41.569 42.059 -0.475 0.000 0.919 289 L HN 0.643 nan 8.230 nan 0.000 0.442 290 D N -0.549 119.913 120.400 0.105 0.000 2.117 290 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 290 D C 2.034 178.471 176.300 0.228 0.000 0.987 290 D CA 2.099 56.196 54.000 0.162 0.000 0.829 290 D CB -0.176 40.682 40.800 0.097 0.000 0.961 290 D HN 0.517 nan 8.370 nan 0.000 0.460 291 T N -1.604 113.050 114.554 0.167 0.000 3.000 291 T HA 0.049 4.399 4.350 -0.000 0.000 0.248 291 T C 1.047 175.624 174.700 -0.205 0.000 1.034 291 T CA 0.042 62.126 62.100 -0.027 0.000 1.060 291 T CB -0.561 68.288 68.868 -0.032 0.000 0.983 291 T HN 0.161 nan 8.240 nan 0.000 0.482 292 F N 2.303 122.306 119.950 0.089 0.000 2.783 292 F HA -0.179 4.347 4.527 -0.000 0.000 0.222 292 F C 0.352 176.225 175.800 0.122 0.000 1.028 292 F CA -0.379 57.705 58.000 0.141 0.000 0.862 292 F CB -2.611 36.596 39.000 0.346 0.000 0.744 292 F HN 0.153 nan 8.300 nan 0.000 0.850 293 E N 0.368 120.598 120.200 0.050 0.000 2.515 293 E HA -0.096 4.254 4.350 -0.000 0.000 0.201 293 E C 1.878 178.493 176.600 0.025 0.000 1.071 293 E CA 1.141 57.537 56.400 -0.006 0.000 0.880 293 E CB -0.230 29.463 29.700 -0.012 0.000 0.828 293 E HN 0.907 nan 8.360 nan 0.000 0.540 294 c N -1.947 116.703 118.600 0.083 0.000 2.906 294 c HA 0.370 4.940 4.570 -0.000 0.000 0.274 294 c C 1.863 175.936 174.090 -0.028 0.000 1.257 294 c CA -0.519 55.856 56.329 0.077 0.000 1.695 294 c CB -0.916 41.702 42.510 0.180 0.000 1.958 294 c HN 0.173 nan 8.230 nan 0.000 0.619 295 L N 0.010 121.206 121.223 -0.044 0.000 2.781 295 L HA 0.231 4.571 4.340 -0.000 0.000 0.245 295 L C 2.193 178.749 176.870 -0.523 0.000 1.118 295 L CA 0.168 54.827 54.840 -0.301 0.000 0.918 295 L CB -0.348 41.659 42.059 -0.087 0.000 1.246 295 L HN 0.152 nan 8.230 nan 0.000 0.526 296 K N 0.472 120.784 120.400 -0.147 0.000 2.360 296 K HA -0.137 4.183 4.320 -0.000 0.000 0.201 296 K C 0.878 177.424 176.600 -0.089 0.000 1.046 296 K CA 0.948 57.233 56.287 -0.003 0.000 0.945 296 K CB 0.045 32.579 32.500 0.057 0.000 0.750 296 K HN 0.227 nan 8.250 nan 0.000 0.464 297 D N 0.451 120.752 120.400 -0.166 0.000 2.213 297 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 297 D C 1.628 177.847 176.300 -0.134 0.000 0.961 297 D CA 0.625 54.567 54.000 -0.096 0.000 0.853 297 D CB 0.091 40.858 40.800 -0.056 0.000 0.967 297 D HN -0.012 nan 8.370 nan 0.000 0.496 298 L N 0.091 121.117 121.223 -0.328 0.000 2.131 298 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 298 L C 1.886 178.603 176.870 -0.254 0.000 1.092 298 L CA 1.097 55.757 54.840 -0.301 0.000 0.759 298 L CB -0.807 40.949 42.059 -0.506 0.000 0.903 298 L HN 0.005 nan 8.230 nan 0.000 0.435 299 F N -1.183 118.744 119.950 -0.038 0.000 2.407 299 F HA 0.010 4.537 4.527 -0.001 0.000 0.299 299 F C 1.388 177.177 175.800 -0.018 0.000 1.097 299 F CA 0.068 58.037 58.000 -0.052 0.000 1.422 299 F CB -1.368 37.617 39.000 -0.025 0.000 1.067 299 F HN -0.024 nan 8.300 nan 0.000 0.539 300 T N 0.000 114.630 114.554 0.126 0.000 3.816 300 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 300 T CA 0.000 62.155 62.100 0.091 0.000 1.349 300 T CB 0.000 68.912 68.868 0.074 0.000 0.612 300 T HN 0.000 nan 8.240 nan 0.000 0.658