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 3f78_1_B DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KWKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKIY 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 128 G C 0.000 174.829 174.900 -0.118 0.000 0.946 128 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 129 N N -0.610 118.010 118.700 -0.133 0.000 2.492 129 N HA 0.412 5.152 4.740 0.001 0.000 0.262 129 N C -0.222 175.118 175.510 -0.283 0.000 1.202 129 N CA 0.019 52.952 53.050 -0.194 0.000 0.926 129 N CB 1.821 40.214 38.487 -0.158 0.000 1.078 129 N HN 0.330 nan 8.380 nan 0.000 0.454 130 V N 1.721 121.383 119.914 -0.420 0.000 2.531 130 V HA 0.217 4.338 4.120 0.001 0.000 0.301 130 V C -0.672 175.166 176.094 -0.427 0.000 1.034 130 V CA -0.874 61.118 62.300 -0.515 0.000 0.865 130 V CB 1.964 33.257 31.823 -0.884 0.000 0.995 130 V HN 0.454 nan 8.190 nan 0.000 0.424 131 D N 4.341 124.550 120.400 -0.319 0.000 2.412 131 D HA 0.487 5.128 4.640 0.001 0.000 0.224 131 D C -0.574 175.760 176.300 0.056 0.000 1.093 131 D CA 0.082 53.912 54.000 -0.284 0.000 0.850 131 D CB 1.859 42.397 40.800 -0.437 0.000 1.046 131 D HN 0.419 nan 8.370 nan 0.000 0.507 132 L N 2.789 124.045 121.223 0.053 0.000 2.313 132 L HA 0.500 4.841 4.340 0.001 0.000 0.283 132 L C -1.150 175.737 176.870 0.029 0.000 1.013 132 L CA -0.694 54.174 54.840 0.046 0.000 0.816 132 L CB 1.422 43.453 42.059 -0.047 0.000 1.236 132 L HN 0.021 nan 8.230 nan 0.000 0.419 133 V N 5.041 124.950 119.914 -0.008 0.000 2.417 133 V HA 0.374 4.495 4.120 0.001 0.000 0.291 133 V C -0.435 175.598 176.094 -0.102 0.000 1.024 133 V CA -0.425 61.788 62.300 -0.145 0.000 0.861 133 V CB 1.339 33.050 31.823 -0.187 0.000 0.985 133 V HN 0.455 nan 8.190 nan 0.000 0.436 134 F N 5.319 125.348 119.950 0.131 0.000 2.420 134 F HA 0.517 5.045 4.527 0.001 0.000 0.352 134 F C -0.024 175.934 175.800 0.263 0.000 1.108 134 F CA -0.535 57.593 58.000 0.213 0.000 1.162 134 F CB 1.078 40.192 39.000 0.190 0.000 1.118 134 F HN 0.280 nan 8.300 nan 0.000 0.510 135 L N 7.201 128.700 121.223 0.461 0.000 2.318 135 L HA 0.538 4.879 4.340 0.001 0.000 0.277 135 L C -1.138 176.079 176.870 0.579 0.000 1.008 135 L CA -0.764 54.305 54.840 0.382 0.000 0.846 135 L CB 0.146 42.289 42.059 0.140 0.000 1.220 135 L HN 0.422 nan 8.230 nan 0.000 0.423 136 F N 1.416 121.630 119.950 0.440 0.000 2.520 136 F HA 0.612 5.140 4.527 0.001 0.000 0.322 136 F C -0.125 175.737 175.800 0.102 0.000 1.103 136 F CA -1.091 57.096 58.000 0.312 0.000 0.926 136 F CB 0.863 39.947 39.000 0.141 0.000 1.154 136 F HN 0.376 nan 8.300 nan 0.000 0.453 137 D N 2.155 122.528 120.400 -0.045 0.000 2.425 137 D HA 0.287 4.928 4.640 0.001 0.000 0.247 137 D C 0.565 176.812 176.300 -0.088 0.000 1.147 137 D CA 0.185 53.836 54.000 -0.582 0.000 0.879 137 D CB 1.693 42.370 40.800 -0.203 0.000 1.179 137 D HN 0.914 nan 8.370 nan 0.000 0.456 138 G N 1.892 110.578 108.800 -0.191 0.000 4.144 138 G HA2 0.159 4.120 3.960 0.001 0.000 0.297 138 G HA3 0.159 4.120 3.960 0.001 0.000 0.297 138 G C 0.384 175.335 174.900 0.084 0.000 1.090 138 G CA -0.040 45.108 45.100 0.078 0.000 0.870 138 G HN 0.499 nan 8.290 nan 0.000 0.532 139 S N -0.841 114.871 115.700 0.020 0.000 2.589 139 S HA 0.195 4.666 4.470 0.001 0.000 0.265 139 S C 1.667 176.283 174.600 0.027 0.000 1.342 139 S CA -0.340 57.859 58.200 -0.002 0.000 1.005 139 S CB 1.191 64.388 63.200 -0.005 0.000 0.909 139 S HN 0.173 nan 8.310 nan 0.000 0.555 140 M N 1.423 120.983 119.600 -0.066 0.000 2.346 140 M HA -0.114 4.367 4.480 0.001 0.000 0.263 140 M C 2.136 178.422 176.300 -0.022 0.000 1.064 140 M CA 1.842 57.079 55.300 -0.105 0.000 1.083 140 M CB -0.519 32.024 32.600 -0.095 0.000 1.399 140 M HN 0.918 nan 8.290 nan 0.000 0.435 141 S N 0.594 116.321 115.700 0.045 0.000 2.399 141 S HA -0.018 4.453 4.470 0.001 0.000 0.231 141 S C 0.763 175.433 174.600 0.118 0.000 1.022 141 S CA 0.297 58.562 58.200 0.108 0.000 0.983 141 S CB -0.393 62.913 63.200 0.177 0.000 0.803 141 S HN 0.491 nan 8.310 nan 0.000 0.480 142 L N 3.129 124.438 121.223 0.143 0.000 2.360 142 L HA 0.237 4.578 4.340 0.001 0.000 0.276 142 L C 0.352 177.288 176.870 0.110 0.000 1.121 142 L CA -0.635 54.282 54.840 0.129 0.000 0.845 142 L CB 0.686 42.851 42.059 0.177 0.000 1.143 142 L HN 0.317 nan 8.230 nan 0.000 0.452 143 Q N 4.455 124.248 119.800 -0.013 0.000 2.368 143 Q HA 0.146 4.487 4.340 0.001 0.000 0.237 143 Q C -1.542 174.460 176.000 0.004 0.000 0.987 143 Q CA -1.857 53.936 55.803 -0.017 0.000 0.896 143 Q CB 0.335 29.033 28.738 -0.066 0.000 1.241 143 Q HN 0.316 nan 8.270 nan 0.000 0.485 144 P HA -0.208 nan 4.420 nan 0.000 0.216 144 P C 0.845 178.160 177.300 0.025 0.000 1.153 144 P CA 1.705 64.845 63.100 0.067 0.000 0.858 144 P CB 0.124 31.850 31.700 0.044 0.000 0.789 145 D N -0.103 120.274 120.400 -0.038 0.000 2.178 145 D HA -0.183 4.458 4.640 0.001 0.000 0.202 145 D C 1.446 177.651 176.300 -0.158 0.000 0.974 145 D CA 1.091 55.050 54.000 -0.068 0.000 0.841 145 D CB -0.483 40.281 40.800 -0.060 0.000 0.953 145 D HN 0.256 nan 8.370 nan 0.000 0.478 146 E N -0.249 119.765 120.200 -0.310 0.000 2.047 146 E HA -0.106 4.244 4.350 0.001 0.000 0.191 146 E C 1.923 178.269 176.600 -0.424 0.000 0.987 146 E CA 0.653 56.608 56.400 -0.742 0.000 0.799 146 E CB -0.336 28.571 29.700 -1.322 0.000 0.752 146 E HN 0.245 nan 8.360 nan 0.000 0.449 147 F N 2.009 121.734 119.950 -0.376 0.000 2.171 147 F HA -0.228 4.300 4.527 0.001 0.000 0.300 147 F C 2.486 178.168 175.800 -0.196 0.000 1.090 147 F CA 1.583 59.402 58.000 -0.301 0.000 1.293 147 F CB 0.005 38.699 39.000 -0.510 0.000 1.013 147 F HN -0.068 nan 8.300 nan 0.000 0.486 148 Q N 0.886 120.633 119.800 -0.089 0.000 2.124 148 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 148 Q C 2.037 177.941 176.000 -0.158 0.000 0.977 148 Q CA 1.901 57.627 55.803 -0.128 0.000 0.850 148 Q CB -0.246 28.468 28.738 -0.041 0.000 0.901 148 Q HN 0.388 nan 8.270 nan 0.000 0.429 149 K N -0.391 119.939 120.400 -0.115 0.000 2.148 149 K HA -0.057 4.263 4.320 0.001 0.000 0.204 149 K C 1.997 178.576 176.600 -0.036 0.000 1.050 149 K CA 1.261 57.525 56.287 -0.039 0.000 0.942 149 K CB -0.115 32.403 32.500 0.031 0.000 0.724 149 K HN 0.269 nan 8.250 nan 0.000 0.446 150 I N 1.066 121.566 120.570 -0.116 0.000 2.179 150 I HA -0.300 3.871 4.170 0.001 0.000 0.242 150 I C 2.111 178.036 176.117 -0.319 0.000 1.088 150 I CA 1.248 62.451 61.300 -0.161 0.000 1.357 150 I CB -0.284 37.588 38.000 -0.213 0.000 1.051 150 I HN 0.112 nan 8.210 nan 0.000 0.409 151 L N 0.252 121.179 121.223 -0.493 0.000 2.012 151 L HA -0.249 4.092 4.340 0.001 0.000 0.210 151 L C 2.175 178.859 176.870 -0.310 0.000 1.073 151 L CA 1.336 55.874 54.840 -0.504 0.000 0.748 151 L CB -0.800 40.981 42.059 -0.464 0.000 0.891 151 L HN 0.260 nan 8.230 nan 0.000 0.431 152 D N -0.298 119.993 120.400 -0.182 0.000 2.144 152 D HA -0.211 4.430 4.640 0.001 0.000 0.199 152 D C 1.869 178.149 176.300 -0.033 0.000 0.984 152 D CA 1.100 55.042 54.000 -0.097 0.000 0.834 152 D CB -0.222 40.559 40.800 -0.031 0.000 0.955 152 D HN 0.221 nan 8.370 nan 0.000 0.465 153 F N 1.080 120.948 119.950 -0.137 0.000 2.102 153 F HA -0.150 4.377 4.527 0.001 0.000 0.298 153 F C 2.262 177.960 175.800 -0.170 0.000 1.105 153 F CA 1.330 59.295 58.000 -0.058 0.000 1.239 153 F CB -0.288 38.639 39.000 -0.123 0.000 0.991 153 F HN -0.156 nan 8.300 nan 0.000 0.474 154 M N 0.196 119.475 119.600 -0.535 0.000 2.086 154 M HA -0.219 4.262 4.480 0.001 0.000 0.261 154 M C 2.164 178.032 176.300 -0.720 0.000 1.067 154 M CA 1.876 56.541 55.300 -1.058 0.000 1.116 154 M CB -0.541 31.345 32.600 -1.190 0.000 1.348 154 M HN 0.042 nan 8.290 nan 0.000 0.407 155 K N 0.277 120.404 120.400 -0.454 0.000 2.032 155 K HA -0.177 4.144 4.320 0.001 0.000 0.209 155 K C 1.592 178.004 176.600 -0.313 0.000 1.048 155 K CA 1.514 57.607 56.287 -0.323 0.000 0.927 155 K CB -0.241 32.118 32.500 -0.235 0.000 0.712 155 K HN 0.276 nan 8.250 nan 0.000 0.441 156 D N 0.333 120.554 120.400 -0.298 0.000 2.117 156 D HA -0.115 4.526 4.640 0.001 0.000 0.198 156 D C 1.993 178.017 176.300 -0.460 0.000 0.982 156 D CA 0.837 54.624 54.000 -0.356 0.000 0.828 156 D CB -0.246 40.364 40.800 -0.317 0.000 0.967 156 D HN -0.077 nan 8.370 nan 0.000 0.464 157 V N 1.079 120.738 119.914 -0.425 0.000 2.287 157 V HA -0.268 3.852 4.120 0.001 0.000 0.248 157 V C 2.551 178.433 176.094 -0.354 0.000 1.053 157 V CA 1.473 63.565 62.300 -0.347 0.000 1.027 157 V CB -0.401 31.226 31.823 -0.327 0.000 0.646 157 V HN 0.227 nan 8.190 nan 0.000 0.447 158 M N -0.883 118.435 119.600 -0.470 0.000 2.159 158 M HA -0.197 4.284 4.480 0.001 0.000 0.263 158 M C 2.278 178.457 176.300 -0.201 0.000 1.063 158 M CA 1.799 56.770 55.300 -0.548 0.000 1.110 158 M CB -0.463 31.799 32.600 -0.563 0.000 1.374 158 M HN 0.253 nan 8.290 nan 0.000 0.411 159 K N 0.426 120.706 120.400 -0.200 0.000 2.057 159 K HA -0.130 4.191 4.320 0.001 0.000 0.206 159 K C 1.863 178.394 176.600 -0.115 0.000 1.050 159 K CA 1.226 57.436 56.287 -0.129 0.000 0.935 159 K CB -0.072 32.332 32.500 -0.161 0.000 0.715 159 K HN 0.284 nan 8.250 nan 0.000 0.439 160 K N 0.537 120.826 120.400 -0.185 0.000 2.283 160 K HA -0.031 4.290 4.320 0.001 0.000 0.202 160 K C 1.207 177.767 176.600 -0.068 0.000 1.048 160 K CA 0.767 56.960 56.287 -0.157 0.000 0.948 160 K CB 0.150 32.500 32.500 -0.250 0.000 0.742 160 K HN 0.092 nan 8.250 nan 0.000 0.458 161 L N 1.490 122.691 121.223 -0.036 0.000 2.872 161 L HA 0.118 4.459 4.340 0.001 0.000 0.245 161 L C 0.079 177.072 176.870 0.206 0.000 1.211 161 L CA -0.570 54.309 54.840 0.064 0.000 1.013 161 L CB 0.286 42.341 42.059 -0.007 0.000 1.326 161 L HN 0.038 nan 8.230 nan 0.000 0.525 162 S N -0.875 114.919 115.700 0.157 0.000 2.568 162 S HA 0.011 4.482 4.470 0.001 0.000 0.282 162 S C 0.857 175.564 174.600 0.179 0.000 1.338 162 S CA -0.320 58.003 58.200 0.204 0.000 1.045 162 S CB 0.584 63.849 63.200 0.109 0.000 0.873 162 S HN 0.522 nan 8.310 nan 0.000 0.516 163 N N 0.177 118.993 118.700 0.194 0.000 2.725 163 N HA -0.188 4.553 4.740 0.001 0.000 0.251 163 N C -0.012 175.587 175.510 0.148 0.000 1.031 163 N CA 1.233 54.368 53.050 0.142 0.000 0.720 163 N CB -1.460 37.078 38.487 0.085 0.000 0.930 163 N HN 1.107 nan 8.380 nan 0.000 0.543 164 T N -5.023 109.655 114.554 0.207 0.000 2.762 164 T HA 0.561 4.912 4.350 0.001 0.000 0.272 164 T C 1.243 176.047 174.700 0.173 0.000 0.982 164 T CA -0.031 62.191 62.100 0.203 0.000 1.013 164 T CB 0.750 69.800 68.868 0.303 0.000 1.309 164 T HN 0.316 nan 8.240 nan 0.000 0.572 165 S N -1.509 114.262 115.700 0.119 0.000 2.607 165 S HA 0.111 4.582 4.470 0.001 0.000 0.224 165 S C 0.009 174.553 174.600 -0.093 0.000 0.969 165 S CA -0.389 57.808 58.200 -0.005 0.000 0.927 165 S CB -1.098 62.056 63.200 -0.076 0.000 0.772 165 S HN 0.597 nan 8.310 nan 0.000 0.533 166 Y N 2.134 122.380 120.300 -0.091 0.000 2.346 166 Y HA 0.480 5.031 4.550 0.001 0.000 0.330 166 Y C 0.886 176.545 175.900 -0.402 0.000 1.178 166 Y CA -0.158 57.738 58.100 -0.340 0.000 1.331 166 Y CB 0.633 38.821 38.460 -0.453 0.000 1.253 166 Y HN 0.261 nan 8.280 nan 0.000 0.529 167 Q N 2.337 121.884 119.800 -0.421 0.000 2.394 167 Q HA 0.559 4.900 4.340 0.001 0.000 0.273 167 Q C -1.688 174.029 176.000 -0.472 0.000 1.089 167 Q CA -0.838 54.770 55.803 -0.324 0.000 0.812 167 Q CB 2.317 31.101 28.738 0.076 0.000 1.353 167 Q HN 0.528 nan 8.270 nan 0.000 0.438 168 F N 0.236 120.151 119.950 -0.059 0.000 2.561 168 F HA 0.862 5.389 4.527 0.001 0.000 0.321 168 F C -0.070 175.738 175.800 0.014 0.000 1.065 168 F CA -0.816 57.211 58.000 0.045 0.000 0.934 168 F CB 1.954 40.919 39.000 -0.058 0.000 1.215 168 F HN 0.555 nan 8.300 nan 0.000 0.471 169 A N 0.949 123.592 122.820 -0.296 0.000 2.527 169 A HA 0.983 5.304 4.320 0.001 0.000 0.293 169 A C -1.685 175.471 177.584 -0.715 0.000 1.117 169 A CA -0.659 50.864 52.037 -0.858 0.000 0.723 169 A CB 1.573 19.779 19.000 -1.324 0.000 1.313 169 A HN 1.176 nan 8.150 nan 0.000 0.411 170 A N 0.133 122.373 122.820 -0.968 0.000 2.422 170 A HA 0.711 5.032 4.320 0.001 0.000 0.302 170 A C -1.440 176.115 177.584 -0.049 0.000 1.041 170 A CA -0.451 51.432 52.037 -0.255 0.000 0.708 170 A CB 1.564 20.519 19.000 -0.075 0.000 1.257 170 A HN 1.460 nan 8.150 nan 0.000 0.414 171 V N 2.471 122.478 119.914 0.155 0.000 2.525 171 V HA 0.393 4.514 4.120 0.001 0.000 0.299 171 V C -0.086 175.912 176.094 -0.160 0.000 1.034 171 V CA -0.478 61.865 62.300 0.072 0.000 0.863 171 V CB 1.568 33.464 31.823 0.122 0.000 0.999 171 V HN 0.990 nan 8.190 nan 0.000 0.423 172 Q N 4.300 123.852 119.800 -0.414 0.000 2.261 172 Q HA 0.611 4.951 4.340 0.001 0.000 0.252 172 Q C -1.293 174.596 176.000 -0.185 0.000 0.915 172 Q CA -0.461 54.844 55.803 -0.830 0.000 0.915 172 Q CB 1.330 29.684 28.738 -0.639 0.000 1.204 172 Q HN 0.743 nan 8.270 nan 0.000 0.421 173 F N 0.987 120.783 119.950 -0.257 0.000 2.551 173 F HA 0.742 5.269 4.527 0.001 0.000 0.316 173 F C -0.358 175.430 175.800 -0.019 0.000 1.089 173 F CA -0.644 57.337 58.000 -0.032 0.000 0.915 173 F CB 1.934 40.997 39.000 0.105 0.000 1.186 173 F HN 0.507 nan 8.300 nan 0.000 0.456 174 S N 1.326 117.010 115.700 -0.026 0.000 4.274 174 S HA 0.188 4.659 4.470 0.001 0.000 0.171 174 S C 1.118 175.718 174.600 -0.001 0.000 1.154 174 S CA 0.686 58.823 58.200 -0.105 0.000 1.145 174 S CB 0.384 63.505 63.200 -0.132 0.000 1.986 174 S HN 0.771 nan 8.310 nan 0.000 0.795 175 T N 2.391 116.893 114.554 -0.086 0.000 2.809 175 T HA 0.206 4.557 4.350 0.001 0.000 0.260 175 T C 0.991 175.494 174.700 -0.328 0.000 1.039 175 T CA 1.220 63.252 62.100 -0.113 0.000 1.141 175 T CB -0.270 68.533 68.868 -0.108 0.000 0.869 175 T HN 0.670 nan 8.240 nan 0.000 0.437 176 S N -0.043 115.377 115.700 -0.467 0.000 2.798 176 S HA 0.696 5.167 4.470 0.001 0.000 0.312 176 S C -1.602 172.467 174.600 -0.886 0.000 1.122 176 S CA -0.987 56.658 58.200 -0.925 0.000 0.949 176 S CB 0.892 63.791 63.200 -0.501 0.000 1.235 176 S HN 0.246 nan 8.310 nan 0.000 0.552 177 Y N -0.285 119.859 120.300 -0.260 0.000 2.425 177 Y HA 0.734 5.285 4.550 0.001 0.000 0.344 177 Y C -0.046 175.580 175.900 -0.457 0.000 0.969 177 Y CA -1.018 56.804 58.100 -0.462 0.000 1.052 177 Y CB 1.639 39.516 38.460 -0.972 0.000 1.215 177 Y HN 0.816 nan 8.280 nan 0.000 0.451 178 K N 1.266 121.572 120.400 -0.157 0.000 2.541 178 K HA 0.437 4.758 4.320 0.001 0.000 0.250 178 K C -1.278 175.355 176.600 0.055 0.000 0.950 178 K CA -0.500 55.763 56.287 -0.040 0.000 0.805 178 K CB 1.350 33.845 32.500 -0.008 0.000 1.166 178 K HN 0.751 nan 8.250 nan 0.000 0.430 179 T N 4.202 118.851 114.554 0.159 0.000 2.751 179 T HA 0.045 4.396 4.350 0.001 0.000 0.290 179 T C 0.929 175.701 174.700 0.120 0.000 0.919 179 T CA -0.236 61.949 62.100 0.141 0.000 1.136 179 T CB 0.779 69.734 68.868 0.145 0.000 0.875 179 T HN 0.517 nan 8.240 nan 0.000 0.532 180 E N 2.317 122.591 120.200 0.122 0.000 2.112 180 E HA 0.073 4.424 4.350 0.001 0.000 0.190 180 E C 0.389 177.186 176.600 0.327 0.000 0.979 180 E CA 0.834 57.373 56.400 0.231 0.000 0.814 180 E CB 0.175 30.081 29.700 0.343 0.000 0.762 180 E HN 0.779 nan 8.360 nan 0.000 0.460 181 F N 0.115 120.154 119.950 0.149 0.000 2.654 181 F HA 0.435 4.962 4.527 0.001 0.000 0.308 181 F C -1.227 174.608 175.800 0.058 0.000 1.108 181 F CA -1.642 56.438 58.000 0.133 0.000 0.957 181 F CB 1.028 40.133 39.000 0.175 0.000 1.309 181 F HN -0.281 nan 8.300 nan 0.000 0.446 182 D N 1.036 121.544 120.400 0.181 0.000 2.494 182 D HA 0.374 5.015 4.640 0.001 0.000 0.259 182 D C 0.487 176.863 176.300 0.127 0.000 1.109 182 D CA -0.634 53.330 54.000 -0.059 0.000 1.040 182 D CB 0.469 41.261 40.800 -0.013 0.000 1.175 182 D HN 0.350 nan 8.370 nan 0.000 0.584 183 F N 0.089 120.144 119.950 0.174 0.000 2.126 183 F HA -0.156 4.372 4.527 0.001 0.000 0.299 183 F C 2.781 178.738 175.800 0.261 0.000 1.096 183 F CA 1.781 59.914 58.000 0.222 0.000 1.255 183 F CB -1.074 37.981 39.000 0.091 0.000 0.997 183 F HN 0.450 nan 8.300 nan 0.000 0.479 184 S N -0.421 115.491 115.700 0.353 0.000 2.399 184 S HA -0.198 4.273 4.470 0.001 0.000 0.231 184 S C 1.692 176.420 174.600 0.213 0.000 1.022 184 S CA 1.528 59.865 58.200 0.229 0.000 0.983 184 S CB -0.642 62.652 63.200 0.156 0.000 0.803 184 S HN 0.340 nan 8.310 nan 0.000 0.480 185 D N 0.482 121.067 120.400 0.308 0.000 2.117 185 D HA -0.075 4.566 4.640 0.001 0.000 0.198 185 D C 1.661 178.179 176.300 0.363 0.000 0.982 185 D CA 1.329 55.552 54.000 0.372 0.000 0.828 185 D CB -0.612 40.476 40.800 0.480 0.000 0.967 185 D HN 0.579 nan 8.370 nan 0.000 0.464 186 Y N 1.918 122.425 120.300 0.345 0.000 2.128 186 Y HA -0.236 4.315 4.550 0.001 0.000 0.284 186 Y C 2.223 178.246 175.900 0.205 0.000 1.154 186 Y CA 1.202 59.473 58.100 0.285 0.000 1.149 186 Y CB -0.365 38.384 38.460 0.482 0.000 0.976 186 Y HN -0.220 nan 8.280 nan 0.000 0.505 187 V N 0.853 120.850 119.914 0.140 0.000 2.358 187 V HA -0.285 3.836 4.120 0.001 0.000 0.246 187 V C 2.438 178.443 176.094 -0.148 0.000 1.047 187 V CA 2.293 64.586 62.300 -0.012 0.000 1.035 187 V CB -0.666 31.215 31.823 0.096 0.000 0.658 187 V HN 0.360 nan 8.190 nan 0.000 0.452 188 K N -1.308 118.977 120.400 -0.192 0.000 2.057 188 K HA -0.192 4.129 4.320 0.001 0.000 0.206 188 K C 1.922 178.181 176.600 -0.570 0.000 1.050 188 K CA 2.063 58.069 56.287 -0.469 0.000 0.935 188 K CB -0.145 31.938 32.500 -0.694 0.000 0.715 188 K HN 0.577 nan 8.250 nan 0.000 0.439 189 W N 0.108 121.349 121.300 -0.099 0.000 2.699 189 W HA 0.235 4.896 4.660 0.001 0.000 0.265 189 W C 0.082 176.483 176.519 -0.197 0.000 1.210 189 W CA -0.517 56.755 57.345 -0.121 0.000 1.414 189 W CB 0.536 29.938 29.460 -0.097 0.000 1.043 189 W HN -0.144 nan 8.180 nan 0.000 0.599 190 K N 1.394 121.698 120.400 -0.161 0.000 3.071 190 K HA -0.249 4.072 4.320 0.001 0.000 0.262 190 K C -0.860 175.662 176.600 -0.130 0.000 0.977 190 K CA 1.061 57.132 56.287 -0.360 0.000 0.721 190 K CB -1.388 30.946 32.500 -0.277 0.000 1.293 190 K HN 0.080 nan 8.250 nan 0.000 0.475 191 D N -0.731 119.627 120.400 -0.070 0.000 2.378 191 D HA 0.203 4.843 4.640 0.001 0.000 0.265 191 D C -1.964 174.265 176.300 -0.118 0.000 1.229 191 D CA -2.342 51.622 54.000 -0.061 0.000 0.914 191 D CB 1.351 42.132 40.800 -0.031 0.000 1.140 191 D HN -0.179 nan 8.370 nan 0.000 0.516 192 P HA -0.106 nan 4.420 nan 0.000 0.216 192 P C 0.904 178.093 177.300 -0.186 0.000 1.153 192 P CA 0.878 63.876 63.100 -0.170 0.000 0.858 192 P CB 0.534 32.145 31.700 -0.147 0.000 0.789 193 D N -0.670 119.639 120.400 -0.153 0.000 2.104 193 D HA -0.145 4.496 4.640 0.001 0.000 0.194 193 D C 2.013 178.213 176.300 -0.167 0.000 0.994 193 D CA 1.774 55.684 54.000 -0.150 0.000 0.830 193 D CB -0.819 39.905 40.800 -0.126 0.000 0.959 193 D HN 0.076 nan 8.370 nan 0.000 0.452 194 A N 0.434 123.151 122.820 -0.171 0.000 1.930 194 A HA -0.065 4.256 4.320 0.001 0.000 0.217 194 A C 2.387 179.855 177.584 -0.195 0.000 1.175 194 A CA 0.719 52.639 52.037 -0.194 0.000 0.627 194 A CB -0.700 18.164 19.000 -0.227 0.000 0.815 194 A HN 0.202 nan 8.150 nan 0.000 0.443 195 L N -1.128 119.956 121.223 -0.231 0.000 2.201 195 L HA -0.037 4.304 4.340 0.001 0.000 0.212 195 L C 1.635 178.461 176.870 -0.072 0.000 1.105 195 L CA 0.779 55.457 54.840 -0.269 0.000 0.775 195 L CB -0.185 41.427 42.059 -0.744 0.000 0.913 195 L HN 0.323 nan 8.230 nan 0.000 0.440 196 L N -1.083 120.091 121.223 -0.082 0.000 2.808 196 L HA 0.079 4.420 4.340 0.001 0.000 0.246 196 L C 2.014 178.850 176.870 -0.057 0.000 1.153 196 L CA -0.046 54.798 54.840 0.006 0.000 0.956 196 L CB 0.111 42.137 42.059 -0.055 0.000 1.270 196 L HN 0.096 nan 8.230 nan 0.000 0.528 197 K N -0.053 120.262 120.400 -0.141 0.000 2.147 197 K HA -0.125 4.196 4.320 0.001 0.000 0.205 197 K C 0.933 177.304 176.600 -0.381 0.000 1.049 197 K CA 1.132 57.235 56.287 -0.307 0.000 0.936 197 K CB 0.196 32.419 32.500 -0.460 0.000 0.722 197 K HN 0.373 nan 8.250 nan 0.000 0.446 198 H N 0.149 119.242 119.070 0.039 0.000 2.472 198 H HA 0.165 4.722 4.556 0.002 0.000 0.287 198 H C -0.761 174.634 175.328 0.111 0.000 1.112 198 H CA -0.358 55.726 56.048 0.060 0.000 1.021 198 H CB 0.236 30.018 29.762 0.034 0.000 1.635 198 H HN -0.109 nan 8.280 nan 0.000 0.559 199 V N 1.860 121.900 119.914 0.211 0.000 2.572 199 V HA 0.012 4.133 4.120 0.001 0.000 0.291 199 V C 0.675 176.945 176.094 0.294 0.000 1.039 199 V CA 0.128 62.601 62.300 0.288 0.000 1.055 199 V CB 1.218 33.245 31.823 0.340 0.000 0.969 199 V HN 0.262 nan 8.190 nan 0.000 0.482 200 K N 4.129 124.684 120.400 0.258 0.000 2.358 200 K HA 0.318 4.639 4.320 0.001 0.000 0.260 200 K C -0.056 176.628 176.600 0.141 0.000 0.956 200 K CA -0.693 55.703 56.287 0.182 0.000 0.834 200 K CB 0.722 33.284 32.500 0.103 0.000 1.102 200 K HN 0.901 nan 8.250 nan 0.000 0.431 201 H N 5.294 124.258 119.070 -0.177 0.000 3.145 201 H HA -0.029 4.528 4.556 0.001 0.000 0.288 201 H C 0.954 176.070 175.328 -0.353 0.000 0.969 201 H CA -0.021 55.630 56.048 -0.661 0.000 1.444 201 H CB 0.684 29.837 29.762 -1.015 0.000 1.500 201 H HN 0.688 nan 8.280 nan 0.000 0.552 202 M N 4.444 123.997 119.600 -0.078 0.000 2.175 202 M HA -0.116 4.365 4.480 0.001 0.000 0.264 202 M C 1.047 177.206 176.300 -0.236 0.000 1.063 202 M CA 1.044 56.268 55.300 -0.127 0.000 1.119 202 M CB 0.130 32.675 32.600 -0.092 0.000 1.377 202 M HN 0.744 nan 8.290 nan 0.000 0.415 203 L N 0.235 121.236 121.223 -0.371 0.000 3.608 203 L HA -0.266 4.075 4.340 0.001 0.000 0.422 203 L C -0.145 176.595 176.870 -0.216 0.000 1.260 203 L CA -0.213 54.369 54.840 -0.430 0.000 0.889 203 L CB -1.960 39.795 42.059 -0.506 0.000 1.821 203 L HN 0.319 nan 8.230 nan 0.000 0.884 204 L N -2.066 119.067 121.223 -0.149 0.000 2.931 204 L HA 0.530 4.871 4.340 0.001 0.000 0.225 204 L C 0.809 177.639 176.870 -0.068 0.000 1.998 204 L CA -1.012 53.767 54.840 -0.101 0.000 2.541 204 L CB 0.190 42.191 42.059 -0.097 0.000 2.490 204 L HN -0.038 nan 8.230 nan 0.000 0.610 205 L N -0.661 120.536 121.223 -0.044 0.000 2.682 205 L HA 0.320 4.661 4.340 0.001 0.000 0.209 205 L C -0.223 176.654 176.870 0.012 0.000 1.195 205 L CA -0.095 54.743 54.840 -0.003 0.000 0.869 205 L CB 0.440 42.513 42.059 0.023 0.000 1.599 205 L HN 0.436 nan 8.230 nan 0.000 0.518 206 T N 0.169 114.775 114.554 0.086 0.000 3.542 206 T HA 0.204 4.555 4.350 0.001 0.000 0.276 206 T C -0.346 174.558 174.700 0.340 0.000 1.412 206 T CA -0.465 61.735 62.100 0.167 0.000 1.664 206 T CB -0.362 68.590 68.868 0.140 0.000 0.863 206 T HN 0.276 nan 8.240 nan 0.000 0.661 207 N N 1.931 120.876 118.700 0.408 0.000 3.050 207 N HA 0.117 4.858 4.740 0.001 0.000 0.289 207 N C 1.312 176.994 175.510 0.287 0.000 1.209 207 N CA -0.022 53.249 53.050 0.369 0.000 1.154 207 N CB 0.781 39.484 38.487 0.361 0.000 1.444 207 N HN 0.373 nan 8.380 nan 0.000 0.529 208 T N -0.336 114.268 114.554 0.084 0.000 2.821 208 T HA -0.063 4.288 4.350 0.001 0.000 0.267 208 T C 1.529 175.958 174.700 -0.453 0.000 1.046 208 T CA 1.010 62.825 62.100 -0.475 0.000 1.139 208 T CB -0.177 68.198 68.868 -0.821 0.000 0.871 208 T HN 0.320 nan 8.240 nan 0.000 0.454 209 F N 1.719 121.618 119.950 -0.086 0.000 2.075 209 F HA 0.058 4.586 4.527 0.002 0.000 0.297 209 F C 2.775 178.531 175.800 -0.072 0.000 1.113 209 F CA 1.229 59.251 58.000 0.036 0.000 1.218 209 F CB -1.048 38.045 39.000 0.154 0.000 0.984 209 F HN 0.229 nan 8.300 nan 0.000 0.472 210 G N -0.732 108.161 108.800 0.154 0.000 2.422 210 G HA2 -0.182 3.779 3.960 0.001 0.000 0.218 210 G HA3 -0.182 3.779 3.960 0.001 0.000 0.218 210 G C 1.849 176.381 174.900 -0.613 0.000 1.146 210 G CA 0.819 45.898 45.100 -0.034 0.000 0.769 210 G HN 0.473 nan 8.290 nan 0.000 0.547 211 A N 0.778 123.198 122.820 -0.666 0.000 1.877 211 A HA 0.067 4.388 4.320 0.001 0.000 0.216 211 A C 2.390 179.699 177.584 -0.459 0.000 1.186 211 A CA 1.253 52.798 52.037 -0.820 0.000 0.620 211 A CB -0.340 18.152 19.000 -0.847 0.000 0.822 211 A HN 0.365 nan 8.150 nan 0.000 0.443 212 I N 0.021 120.374 120.570 -0.361 0.000 2.252 212 I HA -0.252 3.919 4.170 0.001 0.000 0.245 212 I C 2.251 178.323 176.117 -0.075 0.000 1.102 212 I CA 1.085 62.274 61.300 -0.184 0.000 1.385 212 I CB -0.443 37.466 38.000 -0.151 0.000 1.064 212 I HN 0.368 nan 8.210 nan 0.000 0.414 213 N N 0.264 118.926 118.700 -0.062 0.000 2.120 213 N HA -0.254 4.487 4.740 0.001 0.000 0.188 213 N C 1.945 177.442 175.510 -0.021 0.000 1.024 213 N CA 1.543 54.584 53.050 -0.014 0.000 0.852 213 N CB -0.333 38.166 38.487 0.019 0.000 1.003 213 N HN 0.378 nan 8.380 nan 0.000 0.424 214 Y N 2.269 122.428 120.300 -0.236 0.000 2.128 214 Y HA -0.208 4.343 4.550 0.001 0.000 0.284 214 Y C 2.366 178.209 175.900 -0.096 0.000 1.154 214 Y CA 1.290 59.274 58.100 -0.194 0.000 1.149 214 Y CB -0.439 37.792 38.460 -0.383 0.000 0.976 214 Y HN -0.228 nan 8.280 nan 0.000 0.505 215 V N 0.540 120.451 119.914 -0.004 0.000 2.287 215 V HA -0.363 3.758 4.120 0.001 0.000 0.248 215 V C 2.696 178.820 176.094 0.051 0.000 1.053 215 V CA 1.922 64.204 62.300 -0.029 0.000 1.027 215 V CB -1.610 30.244 31.823 0.053 0.000 0.646 215 V HN 0.598 nan 8.190 nan 0.000 0.447 216 A N 0.418 123.295 122.820 0.095 0.000 1.940 216 A HA -0.236 4.085 4.320 0.001 0.000 0.219 216 A C 2.425 180.056 177.584 0.079 0.000 1.176 216 A CA 2.754 54.872 52.037 0.136 0.000 0.631 216 A CB -0.748 18.281 19.000 0.048 0.000 0.814 216 A HN 0.660 nan 8.150 nan 0.000 0.446 217 T N -4.474 110.068 114.554 -0.019 0.000 3.023 217 T HA 0.133 4.484 4.350 0.001 0.000 0.249 217 T C 1.196 175.833 174.700 -0.106 0.000 1.050 217 T CA 0.861 62.937 62.100 -0.041 0.000 1.088 217 T CB 0.151 68.999 68.868 -0.035 0.000 0.946 217 T HN 0.333 nan 8.240 nan 0.000 0.480 218 E N 0.634 120.673 120.200 -0.270 0.000 2.490 218 E HA 0.301 4.652 4.350 0.001 0.000 0.209 218 E C 1.762 178.160 176.600 -0.337 0.000 0.971 218 E CA 0.217 56.385 56.400 -0.388 0.000 0.988 218 E CB 0.819 30.020 29.700 -0.831 0.000 1.029 218 E HN 0.440 nan 8.360 nan 0.000 0.496 219 V N -0.285 119.458 119.914 -0.286 0.000 2.911 219 V HA 0.111 4.232 4.120 0.001 0.000 0.237 219 V C 0.542 176.551 176.094 -0.141 0.000 1.156 219 V CA 0.272 62.405 62.300 -0.278 0.000 1.180 219 V CB -0.058 31.519 31.823 -0.409 0.000 0.932 219 V HN 0.015 nan 8.190 nan 0.000 0.483 220 F N 3.285 123.274 119.950 0.066 0.000 2.679 220 F HA 0.369 4.897 4.527 0.001 0.000 0.351 220 F C 0.833 176.665 175.800 0.054 0.000 1.279 220 F CA 0.318 58.393 58.000 0.125 0.000 1.227 220 F CB -0.650 38.381 39.000 0.052 0.000 1.623 220 F HN -0.011 nan 8.300 nan 0.000 0.666 221 R N 1.065 121.683 120.500 0.197 0.000 2.575 221 R HA 0.156 4.496 4.340 0.001 0.000 0.293 221 R C 0.990 177.356 176.300 0.111 0.000 0.983 221 R CA -0.714 55.455 56.100 0.115 0.000 0.887 221 R CB 1.888 32.226 30.300 0.062 0.000 1.184 221 R HN 0.410 nan 8.270 nan 0.000 0.445 222 E N 2.419 122.661 120.200 0.070 0.000 2.110 222 E HA -0.213 4.138 4.350 0.001 0.000 0.193 222 E C 1.058 177.693 176.600 0.058 0.000 0.988 222 E CA 1.546 57.975 56.400 0.049 0.000 0.804 222 E CB 0.431 30.145 29.700 0.023 0.000 0.745 222 E HN 0.552 nan 8.360 nan 0.000 0.458 223 E N 0.456 120.689 120.200 0.055 0.000 2.265 223 E HA -0.190 4.161 4.350 0.001 0.000 0.196 223 E C 1.689 178.332 176.600 0.072 0.000 0.996 223 E CA 0.790 57.222 56.400 0.053 0.000 0.832 223 E CB -0.252 29.473 29.700 0.042 0.000 0.756 223 E HN 0.430 nan 8.360 nan 0.000 0.491 224 L N -0.061 121.220 121.223 0.097 0.000 2.700 224 L HA 0.339 4.680 4.340 0.001 0.000 0.234 224 L C 1.142 178.137 176.870 0.208 0.000 1.156 224 L CA 0.249 55.166 54.840 0.127 0.000 0.946 224 L CB 0.161 42.279 42.059 0.100 0.000 1.216 224 L HN 0.319 nan 8.230 nan 0.000 0.493 225 G N 0.017 108.923 108.800 0.177 0.000 2.179 225 G HA2 -0.236 3.725 3.960 0.001 0.000 0.220 225 G HA3 -0.236 3.725 3.960 0.001 0.000 0.220 225 G C 0.447 175.409 174.900 0.102 0.000 0.990 225 G CA -0.106 45.104 45.100 0.183 0.000 0.646 225 G HN 0.463 nan 8.290 nan 0.000 0.517 226 A N 0.227 123.099 122.820 0.086 0.000 2.445 226 A HA 0.668 4.988 4.320 0.001 0.000 0.242 226 A C 0.702 178.203 177.584 -0.139 0.000 1.075 226 A CA 0.375 52.299 52.037 -0.189 0.000 0.777 226 A CB 0.222 19.230 19.000 0.013 0.000 1.013 226 A HN 0.514 nan 8.150 nan 0.000 0.493 227 R N 2.590 122.960 120.500 -0.217 0.000 2.295 227 R HA 0.309 4.650 4.340 0.001 0.000 0.324 227 R C -2.033 174.199 176.300 -0.114 0.000 0.968 227 R CA -1.658 54.358 56.100 -0.140 0.000 0.837 227 R CB 1.107 31.312 30.300 -0.159 0.000 1.133 227 R HN 0.468 nan 8.270 nan 0.000 0.450 228 P HA -0.212 nan 4.420 nan 0.000 0.217 228 P C 0.447 177.698 177.300 -0.081 0.000 1.148 228 P CA 1.321 64.381 63.100 -0.067 0.000 0.828 228 P CB 0.219 31.890 31.700 -0.047 0.000 0.783 229 D N -1.319 119.031 120.400 -0.084 0.000 2.355 229 D HA 0.081 4.722 4.640 0.001 0.000 0.218 229 D C 0.585 176.820 176.300 -0.108 0.000 1.004 229 D CA -0.040 53.910 54.000 -0.084 0.000 0.880 229 D CB -0.762 39.997 40.800 -0.068 0.000 0.911 229 D HN 0.048 nan 8.370 nan 0.000 0.528 230 A N 0.087 122.823 122.820 -0.139 0.000 2.371 230 A HA 0.473 4.794 4.320 0.001 0.000 0.257 230 A C 0.399 177.871 177.584 -0.187 0.000 1.089 230 A CA -0.423 51.507 52.037 -0.178 0.000 0.794 230 A CB 0.231 19.094 19.000 -0.228 0.000 1.029 230 A HN 0.128 nan 8.150 nan 0.000 0.488 231 T N 2.940 117.371 114.554 -0.206 0.000 2.834 231 T HA 0.202 4.553 4.350 0.001 0.000 0.298 231 T C 0.122 174.658 174.700 -0.274 0.000 0.966 231 T CA 0.274 62.240 62.100 -0.222 0.000 1.141 231 T CB 0.045 68.783 68.868 -0.217 0.000 0.905 231 T HN 0.517 nan 8.240 nan 0.000 0.535 232 K N 2.761 122.984 120.400 -0.295 0.000 2.258 232 K HA 0.528 4.849 4.320 0.001 0.000 0.284 232 K C -0.777 175.681 176.600 -0.236 0.000 1.051 232 K CA -0.557 55.512 56.287 -0.363 0.000 0.923 232 K CB 1.088 33.076 32.500 -0.853 0.000 1.046 232 K HN 0.282 nan 8.250 nan 0.000 0.474 233 V N 4.679 124.572 119.914 -0.034 0.000 2.709 233 V HA 0.410 4.531 4.120 0.001 0.000 0.308 233 V C -0.603 175.613 176.094 0.203 0.000 1.062 233 V CA -0.961 61.354 62.300 0.025 0.000 0.901 233 V CB 1.961 33.712 31.823 -0.119 0.000 1.003 233 V HN 0.656 nan 8.190 nan 0.000 0.425 234 L N 4.910 126.258 121.223 0.208 0.000 2.341 234 L HA 0.633 4.974 4.340 0.001 0.000 0.278 234 L C -1.029 176.000 176.870 0.264 0.000 1.005 234 L CA -0.511 54.459 54.840 0.218 0.000 0.818 234 L CB 1.866 44.032 42.059 0.178 0.000 1.259 234 L HN 0.550 nan 8.230 nan 0.000 0.418 235 I N 5.412 126.130 120.570 0.246 0.000 2.390 235 I HA 0.352 4.523 4.170 0.001 0.000 0.283 235 I C -0.423 175.894 176.117 0.334 0.000 1.016 235 I CA -0.376 61.124 61.300 0.334 0.000 1.151 235 I CB 1.541 39.775 38.000 0.391 0.000 1.293 235 I HN 0.423 nan 8.210 nan 0.000 0.458 236 I N 7.277 128.010 120.570 0.273 0.000 2.353 236 I HA 0.406 4.577 4.170 0.001 0.000 0.293 236 I C -0.212 176.061 176.117 0.260 0.000 0.992 236 I CA -0.300 61.139 61.300 0.232 0.000 1.268 236 I CB 1.194 39.247 38.000 0.089 0.000 1.387 236 I HN 0.370 nan 8.210 nan 0.000 0.478 237 I N 5.221 125.993 120.570 0.337 0.000 2.447 237 I HA 0.454 4.624 4.170 0.001 0.000 0.287 237 I C -0.230 176.074 176.117 0.311 0.000 1.023 237 I CA -0.268 61.193 61.300 0.268 0.000 1.083 237 I CB 2.074 40.230 38.000 0.260 0.000 1.245 237 I HN 0.496 nan 8.210 nan 0.000 0.434 238 T N 2.647 117.351 114.554 0.250 0.000 2.894 238 T HA 0.226 4.577 4.350 0.001 0.000 0.309 238 T C -0.423 174.503 174.700 0.377 0.000 1.208 238 T CA -0.525 61.763 62.100 0.314 0.000 1.016 238 T CB 1.561 70.650 68.868 0.367 0.000 1.192 238 T HN 0.770 nan 8.240 nan 0.000 0.491 239 D N 1.252 121.895 120.400 0.404 0.000 2.395 239 D HA 0.374 5.015 4.640 0.001 0.000 0.213 239 D C 0.634 177.149 176.300 0.359 0.000 1.110 239 D CA -0.086 54.185 54.000 0.452 0.000 0.835 239 D CB 0.270 41.342 40.800 0.453 0.000 0.965 239 D HN 0.792 nan 8.370 nan 0.000 0.505 240 G N -0.559 108.445 108.800 0.340 0.000 2.495 240 G HA2 0.303 4.264 3.960 0.001 0.000 0.294 240 G HA3 0.303 4.264 3.960 0.001 0.000 0.294 240 G C -1.411 173.616 174.900 0.212 0.000 1.397 240 G CA -0.901 44.194 45.100 -0.009 0.000 0.790 240 G HN 0.028 nan 8.290 nan 0.000 0.486 241 E N -0.129 120.106 120.200 0.058 0.000 2.383 241 E HA 0.466 4.817 4.350 0.001 0.000 0.264 241 E C 0.693 177.415 176.600 0.203 0.000 1.050 241 E CA 0.001 56.522 56.400 0.202 0.000 0.896 241 E CB 1.320 31.092 29.700 0.120 0.000 0.982 241 E HN 0.719 nan 8.360 nan 0.000 0.424 242 A N 1.577 124.565 122.820 0.280 0.000 2.498 242 A HA 0.036 4.356 4.320 0.001 0.000 0.239 242 A C 1.023 178.750 177.584 0.240 0.000 1.068 242 A CA 0.152 52.348 52.037 0.266 0.000 0.766 242 A CB 0.022 19.238 19.000 0.360 0.000 1.003 242 A HN 0.747 nan 8.150 nan 0.000 0.497 243 T N -1.302 113.380 114.554 0.213 0.000 3.086 243 T HA 0.234 4.585 4.350 0.001 0.000 0.250 243 T C 0.119 174.929 174.700 0.184 0.000 1.074 243 T CA 0.412 62.609 62.100 0.163 0.000 0.988 243 T CB -0.486 68.452 68.868 0.116 0.000 0.988 243 T HN 0.803 nan 8.240 nan 0.000 0.530 244 D N 0.376 120.940 120.400 0.273 0.000 2.687 244 D HA 0.649 5.290 4.640 0.001 0.000 0.264 244 D C -0.891 175.596 176.300 0.313 0.000 1.091 244 D CA -0.930 53.226 54.000 0.260 0.000 1.123 244 D CB 1.304 42.263 40.800 0.265 0.000 1.407 244 D HN 0.052 nan 8.370 nan 0.000 0.591 245 S N -2.413 113.323 115.700 0.060 0.000 2.667 245 S HA 0.966 5.436 4.470 0.001 0.000 0.292 245 S C -0.015 174.143 174.600 -0.737 0.000 1.126 245 S CA -0.132 57.863 58.200 -0.341 0.000 0.881 245 S CB 1.822 64.913 63.200 -0.182 0.000 1.132 245 S HN 1.122 nan 8.310 nan 0.000 0.492 246 G N 1.348 109.442 108.800 -1.176 0.000 2.347 246 G HA2 0.284 4.245 3.960 0.001 0.000 0.224 246 G HA3 0.284 4.245 3.960 0.001 0.000 0.224 246 G C -1.996 172.494 174.900 -0.683 0.000 1.318 246 G CA -0.243 44.418 45.100 -0.732 0.000 1.016 246 G HN 1.106 nan 8.290 nan 0.000 0.469 247 N N -1.343 117.261 118.700 -0.160 0.000 2.647 247 N HA 0.655 5.396 4.740 0.001 0.000 0.266 247 N C -0.043 175.648 175.510 0.301 0.000 1.373 247 N CA -0.431 52.703 53.050 0.140 0.000 0.807 247 N CB 1.502 40.015 38.487 0.043 0.000 1.513 247 N HN 1.352 nan 8.380 nan 0.000 0.505 248 I N -3.630 117.100 120.570 0.266 0.000 3.569 248 I HA 0.490 4.661 4.170 0.001 0.000 0.334 248 I C -0.474 175.691 176.117 0.081 0.000 1.570 248 I CA -0.479 60.929 61.300 0.179 0.000 1.082 248 I CB 0.262 38.369 38.000 0.178 0.000 1.323 248 I HN 0.181 nan 8.210 nan 0.000 0.489 249 D N 2.882 123.319 120.400 0.062 0.000 2.172 249 D HA -0.227 4.414 4.640 0.001 0.000 0.196 249 D C 2.285 178.590 176.300 0.008 0.000 0.999 249 D CA 1.998 56.013 54.000 0.023 0.000 0.856 249 D CB 0.126 40.936 40.800 0.017 0.000 0.934 249 D HN 0.624 nan 8.370 nan 0.000 0.453 250 A N 0.189 123.019 122.820 0.018 0.000 2.121 250 A HA 0.119 4.439 4.320 0.001 0.000 0.218 250 A C 1.990 179.566 177.584 -0.012 0.000 1.154 250 A CA 1.541 53.580 52.037 0.004 0.000 0.679 250 A CB -0.175 18.834 19.000 0.014 0.000 0.795 250 A HN 0.217 nan 8.150 nan 0.000 0.458 251 A N -1.249 121.566 122.820 -0.009 0.000 2.423 251 A HA 0.312 4.632 4.320 0.001 0.000 0.246 251 A C 1.419 178.964 177.584 -0.066 0.000 1.278 251 A CA -0.032 51.985 52.037 -0.033 0.000 0.903 251 A CB -0.050 18.946 19.000 -0.006 0.000 0.997 251 A HN 0.155 nan 8.150 nan 0.000 0.510 252 K N 0.782 121.146 120.400 -0.060 0.000 2.280 252 K HA -0.078 4.242 4.320 0.001 0.000 0.202 252 K C 0.086 176.622 176.600 -0.106 0.000 1.047 252 K CA 0.935 57.176 56.287 -0.076 0.000 0.942 252 K CB -0.117 32.349 32.500 -0.056 0.000 0.739 252 K HN 0.379 nan 8.250 nan 0.000 0.457 253 D N 0.037 120.364 120.400 -0.121 0.000 2.328 253 D HA 0.109 4.750 4.640 0.001 0.000 0.221 253 D C 0.158 176.335 176.300 -0.205 0.000 1.072 253 D CA 0.121 54.032 54.000 -0.148 0.000 0.850 253 D CB 0.188 40.902 40.800 -0.144 0.000 0.922 253 D HN 0.148 nan 8.370 nan 0.000 0.516 254 I N 1.078 121.522 120.570 -0.211 0.000 2.392 254 I HA 0.229 4.400 4.170 0.001 0.000 0.295 254 I C 0.373 176.381 176.117 -0.182 0.000 0.985 254 I CA -0.802 60.352 61.300 -0.243 0.000 1.221 254 I CB 2.043 39.907 38.000 -0.226 0.000 1.366 254 I HN -0.331 nan 8.210 nan 0.000 0.467 255 I N 6.451 126.931 120.570 -0.150 0.000 2.452 255 I HA 0.203 4.374 4.170 0.001 0.000 0.287 255 I C 0.155 176.220 176.117 -0.086 0.000 1.079 255 I CA -0.012 61.203 61.300 -0.142 0.000 1.387 255 I CB 0.158 38.185 38.000 0.044 0.000 1.404 255 I HN 0.463 nan 8.210 nan 0.000 0.522 256 R N 6.075 126.415 120.500 -0.266 0.000 2.337 256 R HA 0.448 4.789 4.340 0.001 0.000 0.319 256 R C -1.425 174.811 176.300 -0.107 0.000 0.954 256 R CA -0.669 55.370 56.100 -0.102 0.000 0.840 256 R CB 1.374 31.611 30.300 -0.106 0.000 1.164 256 R HN 0.412 nan 8.270 nan 0.000 0.472 257 Y N 2.516 122.941 120.300 0.208 0.000 2.334 257 Y HA 0.464 5.015 4.550 0.001 0.000 0.328 257 Y C 0.249 176.254 175.900 0.175 0.000 1.130 257 Y CA -0.687 57.579 58.100 0.277 0.000 1.163 257 Y CB 1.454 40.094 38.460 0.299 0.000 1.207 257 Y HN 0.430 nan 8.280 nan 0.000 0.471 258 I N 4.246 124.982 120.570 0.276 0.000 2.498 258 I HA 0.488 4.658 4.170 0.001 0.000 0.290 258 I C -1.459 174.724 176.117 0.109 0.000 1.032 258 I CA -0.692 60.712 61.300 0.173 0.000 1.073 258 I CB 1.119 39.197 38.000 0.130 0.000 1.251 258 I HN 0.515 nan 8.210 nan 0.000 0.426 259 I N 7.274 127.882 120.570 0.063 0.000 2.382 259 I HA 0.414 4.585 4.170 0.001 0.000 0.285 259 I C 0.372 176.421 176.117 -0.114 0.000 1.007 259 I CA -0.477 60.798 61.300 -0.041 0.000 1.142 259 I CB 1.501 39.459 38.000 -0.070 0.000 1.289 259 I HN 0.636 nan 8.210 nan 0.000 0.453 260 G N 7.641 116.275 108.800 -0.276 0.000 2.335 260 G HA2 0.726 4.687 3.960 0.001 0.000 0.314 260 G HA3 0.726 4.687 3.960 0.001 0.000 0.314 260 G C -0.615 174.134 174.900 -0.253 0.000 1.129 260 G CA -0.355 44.423 45.100 -0.537 0.000 0.912 260 G HN 0.508 nan 8.290 nan 0.000 0.443 261 I N 2.109 122.688 120.570 0.015 0.000 2.433 261 I HA 0.721 4.891 4.170 0.001 0.000 0.292 261 I C 0.720 176.816 176.117 -0.034 0.000 1.001 261 I CA -0.255 60.920 61.300 -0.208 0.000 1.119 261 I CB 1.808 39.338 38.000 -0.783 0.000 1.289 261 I HN 0.921 nan 8.210 nan 0.000 0.438 262 G N 5.355 114.116 108.800 -0.065 0.000 2.526 262 G HA2 -0.191 3.770 3.960 0.001 0.000 0.250 262 G HA3 -0.191 3.770 3.960 0.001 0.000 0.250 262 G C 0.336 175.236 174.900 0.000 0.000 1.289 262 G CA -0.024 45.054 45.100 -0.036 0.000 0.947 262 G HN 0.862 nan 8.290 nan 0.000 0.517 263 K N -0.651 119.686 120.400 -0.103 0.000 2.283 263 K HA -0.074 4.247 4.320 0.001 0.000 0.202 263 K C 1.540 178.066 176.600 -0.123 0.000 1.048 263 K CA 1.892 58.109 56.287 -0.116 0.000 0.948 263 K CB -0.156 32.256 32.500 -0.147 0.000 0.742 263 K HN 0.563 nan 8.250 nan 0.000 0.458 264 H N -0.242 118.741 119.070 -0.145 0.000 2.546 264 H HA 0.017 4.574 4.556 0.002 0.000 0.277 264 H C 0.232 175.246 175.328 -0.523 0.000 1.004 264 H CA 0.531 56.370 56.048 -0.348 0.000 1.231 264 H CB -0.057 29.415 29.762 -0.483 0.000 1.382 264 H HN 0.231 nan 8.280 nan 0.000 0.580 265 F N 0.545 120.564 119.950 0.114 0.000 2.750 265 F HA 0.151 4.679 4.527 0.001 0.000 0.297 265 F C 2.038 177.864 175.800 0.043 0.000 1.138 265 F CA -0.418 57.626 58.000 0.073 0.000 1.346 265 F CB 0.374 39.407 39.000 0.055 0.000 0.965 265 F HN -0.021 nan 8.300 nan 0.000 0.514 266 Q N 1.348 121.225 119.800 0.129 0.000 2.061 266 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 266 Q C 1.131 177.183 176.000 0.088 0.000 0.984 266 Q CA 1.839 57.694 55.803 0.087 0.000 0.846 266 Q CB -0.515 28.253 28.738 0.050 0.000 0.902 266 Q HN 0.365 nan 8.270 nan 0.000 0.421 267 T N -1.979 112.627 114.554 0.086 0.000 2.913 267 T HA 0.205 4.556 4.350 0.001 0.000 0.297 267 T C 0.777 175.530 174.700 0.088 0.000 1.029 267 T CA -0.213 61.930 62.100 0.071 0.000 1.104 267 T CB 1.143 70.043 68.868 0.053 0.000 0.964 267 T HN 0.349 nan 8.240 nan 0.000 0.532 268 K N 1.000 121.437 120.400 0.061 0.000 2.103 268 K HA -0.192 4.128 4.320 0.001 0.000 0.207 268 K C 2.192 178.814 176.600 0.036 0.000 1.048 268 K CA 1.736 58.054 56.287 0.052 0.000 0.930 268 K CB -0.135 32.385 32.500 0.034 0.000 0.716 268 K HN 0.875 nan 8.250 nan 0.000 0.444 269 E N 0.155 120.375 120.200 0.033 0.000 2.058 269 E HA -0.207 4.143 4.350 0.001 0.000 0.194 269 E C 1.814 178.443 176.600 0.049 0.000 0.997 269 E CA 1.769 58.181 56.400 0.020 0.000 0.801 269 E CB -0.045 29.668 29.700 0.021 0.000 0.746 269 E HN 0.470 nan 8.360 nan 0.000 0.450 270 S N 0.138 115.900 115.700 0.103 0.000 2.368 270 S HA -0.226 4.245 4.470 0.001 0.000 0.225 270 S C 1.985 176.785 174.600 0.334 0.000 1.030 270 S CA 1.179 59.495 58.200 0.192 0.000 0.999 270 S CB -0.394 62.903 63.200 0.163 0.000 0.844 270 S HN 0.317 nan 8.310 nan 0.000 0.459 271 Q N 1.157 121.119 119.800 0.269 0.000 2.084 271 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 271 Q C 2.236 178.241 176.000 0.008 0.000 0.978 271 Q CA 1.712 57.615 55.803 0.166 0.000 0.844 271 Q CB -0.296 28.512 28.738 0.117 0.000 0.898 271 Q HN 0.718 nan 8.270 nan 0.000 0.426 272 E N -0.060 120.049 120.200 -0.151 0.000 2.268 272 E HA -0.145 4.206 4.350 0.001 0.000 0.195 272 E C 2.039 178.453 176.600 -0.309 0.000 0.995 272 E CA 1.400 57.469 56.400 -0.551 0.000 0.836 272 E CB -0.053 29.406 29.700 -0.401 0.000 0.763 272 E HN 0.477 nan 8.360 nan 0.000 0.491 273 T N -0.725 113.799 114.554 -0.051 0.000 2.929 273 T HA -0.103 4.247 4.350 0.001 0.000 0.271 273 T C 1.769 176.498 174.700 0.048 0.000 1.085 273 T CA 0.702 62.817 62.100 0.025 0.000 1.125 273 T CB -0.193 68.760 68.868 0.141 0.000 0.874 273 T HN 0.112 nan 8.240 nan 0.000 0.494 274 L N -0.430 120.876 121.223 0.137 0.000 2.418 274 L HA 0.138 4.479 4.340 0.001 0.000 0.218 274 L C 2.690 179.681 176.870 0.203 0.000 1.125 274 L CA 0.722 55.711 54.840 0.248 0.000 0.835 274 L CB -0.673 41.487 42.059 0.169 0.000 0.953 274 L HN 0.429 nan 8.230 nan 0.000 0.454 275 H N 1.208 120.256 119.070 -0.036 0.000 2.387 275 H HA -0.177 4.380 4.556 0.001 0.000 0.299 275 H C 2.053 177.309 175.328 -0.119 0.000 1.099 275 H CA 1.367 57.387 56.048 -0.047 0.000 1.315 275 H CB 0.120 29.862 29.762 -0.034 0.000 1.380 275 H HN 0.412 nan 8.280 nan 0.000 0.513 276 K N 0.678 120.997 120.400 -0.134 0.000 2.360 276 K HA -0.105 4.216 4.320 0.001 0.000 0.201 276 K C 0.973 177.366 176.600 -0.345 0.000 1.046 276 K CA 1.335 57.452 56.287 -0.284 0.000 0.945 276 K CB -0.075 32.188 32.500 -0.395 0.000 0.750 276 K HN 0.169 nan 8.250 nan 0.000 0.464 277 F N 1.524 121.429 119.950 -0.075 0.000 2.619 277 F HA 0.299 4.827 4.527 0.001 0.000 0.293 277 F C 1.328 177.063 175.800 -0.108 0.000 1.119 277 F CA -0.311 57.608 58.000 -0.135 0.000 1.445 277 F CB 0.014 38.915 39.000 -0.165 0.000 1.119 277 F HN 0.048 nan 8.300 nan 0.000 0.573 278 A N -0.497 122.356 122.820 0.056 0.000 2.281 278 A HA 0.642 4.963 4.320 0.001 0.000 0.329 278 A C 0.493 177.952 177.584 -0.209 0.000 1.122 278 A CA -0.474 51.532 52.037 -0.052 0.000 0.850 278 A CB 0.330 19.336 19.000 0.011 0.000 1.207 278 A HN 0.033 nan 8.150 nan 0.000 0.495 279 S N -0.072 115.324 115.700 -0.507 0.000 2.617 279 S HA 0.278 4.749 4.470 0.001 0.000 0.259 279 S C 0.039 174.372 174.600 -0.445 0.000 1.301 279 S CA -0.219 57.521 58.200 -0.765 0.000 0.984 279 S CB 0.285 62.504 63.200 -1.636 0.000 0.954 279 S HN 0.557 nan 8.310 nan 0.000 0.572 280 K N 1.653 121.908 120.400 -0.242 0.000 2.203 280 K HA 0.461 4.782 4.320 0.001 0.000 0.251 280 K C -2.603 174.149 176.600 0.253 0.000 0.944 280 K CA -1.906 54.410 56.287 0.048 0.000 0.829 280 K CB 1.068 33.561 32.500 -0.013 0.000 1.125 280 K HN 0.398 nan 8.250 nan 0.000 0.430 281 P HA 0.094 nan 4.420 nan 0.000 0.278 281 P C 0.071 177.414 177.300 0.072 0.000 1.238 281 P CA -0.208 62.941 63.100 0.082 0.000 0.794 281 P CB 1.295 33.006 31.700 0.018 0.000 0.955 282 A N 2.959 125.725 122.820 -0.090 0.000 1.986 282 A HA -0.204 4.116 4.320 0.001 0.000 0.220 282 A C 2.156 179.638 177.584 -0.170 0.000 1.171 282 A CA 2.269 54.145 52.037 -0.267 0.000 0.640 282 A CB -1.568 16.917 19.000 -0.859 0.000 0.811 282 A HN 0.683 nan 8.150 nan 0.000 0.451 283 S N -0.343 115.289 115.700 -0.115 0.000 2.442 283 S HA -0.171 4.299 4.470 0.001 0.000 0.236 283 S C 1.678 176.218 174.600 -0.101 0.000 1.007 283 S CA 1.511 59.662 58.200 -0.081 0.000 0.965 283 S CB -0.151 63.018 63.200 -0.052 0.000 0.773 283 S HN 0.667 nan 8.310 nan 0.000 0.504 284 E N 0.964 121.062 120.200 -0.171 0.000 2.075 284 E HA 0.146 4.497 4.350 0.001 0.000 0.190 284 E C 1.164 177.557 176.600 -0.346 0.000 0.969 284 E CA 0.823 57.018 56.400 -0.342 0.000 0.815 284 E CB -0.421 28.881 29.700 -0.663 0.000 0.776 284 E HN 0.553 nan 8.360 nan 0.000 0.457 285 F N -0.121 119.763 119.950 -0.110 0.000 2.714 285 F HA 0.276 4.805 4.527 0.003 0.000 0.294 285 F C 0.271 176.049 175.800 -0.037 0.000 1.120 285 F CA -0.054 57.817 58.000 -0.215 0.000 1.398 285 F CB 0.737 39.496 39.000 -0.402 0.000 1.120 285 F HN -0.202 nan 8.300 nan 0.000 0.589 286 V N 2.625 122.586 119.914 0.079 0.000 2.347 286 V HA 0.295 4.415 4.120 0.001 0.000 0.280 286 V C -0.293 175.815 176.094 0.024 0.000 1.021 286 V CA -0.896 61.430 62.300 0.044 0.000 0.847 286 V CB 1.010 32.817 31.823 -0.027 0.000 0.990 286 V HN -0.100 nan 8.190 nan 0.000 0.444 287 K N 5.495 125.909 120.400 0.024 0.000 2.235 287 K HA 0.580 4.901 4.320 0.001 0.000 0.266 287 K C -0.912 175.633 176.600 -0.091 0.000 0.980 287 K CA -0.627 55.647 56.287 -0.022 0.000 0.849 287 K CB 2.319 34.810 32.500 -0.015 0.000 1.098 287 K HN 0.363 nan 8.250 nan 0.000 0.445 288 I N 4.583 125.101 120.570 -0.087 0.000 2.330 288 I HA 0.282 4.453 4.170 0.001 0.000 0.289 288 I C -0.417 175.643 176.117 -0.096 0.000 1.001 288 I CA -1.049 60.183 61.300 -0.114 0.000 1.193 288 I CB 0.786 38.751 38.000 -0.059 0.000 1.345 288 I HN 0.295 nan 8.210 nan 0.000 0.461 289 L N 6.311 127.455 121.223 -0.131 0.000 2.322 289 L HA 0.364 4.705 4.340 0.001 0.000 0.281 289 L C 1.370 178.168 176.870 -0.120 0.000 1.014 289 L CA -0.181 54.573 54.840 -0.144 0.000 0.815 289 L CB 1.334 43.257 42.059 -0.227 0.000 1.247 289 L HN 0.541 nan 8.230 nan 0.000 0.421 290 D N 0.044 120.393 120.400 -0.085 0.000 2.224 290 D HA -0.051 4.589 4.640 0.001 0.000 0.205 290 D C 0.470 176.722 176.300 -0.080 0.000 0.965 290 D CA 0.984 54.952 54.000 -0.054 0.000 0.852 290 D CB 0.234 41.019 40.800 -0.026 0.000 0.947 290 D HN 0.533 nan 8.370 nan 0.000 0.494 291 T N -4.555 109.928 114.554 -0.119 0.000 2.864 291 T HA 0.442 4.793 4.350 0.001 0.000 0.299 291 T C 0.342 174.931 174.700 -0.186 0.000 1.166 291 T CA -0.860 61.189 62.100 -0.086 0.000 1.007 291 T CB 0.572 69.444 68.868 0.007 0.000 1.219 291 T HN -0.157 nan 8.240 nan 0.000 0.506 292 F N 0.412 120.336 119.950 -0.044 0.000 2.407 292 F HA 0.142 4.670 4.527 0.002 0.000 0.299 292 F C 2.316 178.066 175.800 -0.083 0.000 1.097 292 F CA 0.565 58.523 58.000 -0.069 0.000 1.422 292 F CB -0.372 38.599 39.000 -0.047 0.000 1.067 292 F HN 0.595 nan 8.300 nan 0.000 0.539 293 E N 0.488 120.743 120.200 0.092 0.000 2.204 293 E HA -0.162 4.189 4.350 0.001 0.000 0.195 293 E C 1.733 178.313 176.600 -0.034 0.000 0.990 293 E CA 0.892 57.311 56.400 0.032 0.000 0.821 293 E CB -0.254 29.465 29.700 0.032 0.000 0.750 293 E HN 0.267 nan 8.360 nan 0.000 0.477 294 K N 0.129 120.480 120.400 -0.081 0.000 2.504 294 K HA 0.006 4.326 4.320 0.001 0.000 0.195 294 K C 1.723 178.195 176.600 -0.214 0.000 1.036 294 K CA 0.251 56.461 56.287 -0.127 0.000 0.984 294 K CB -0.004 32.418 32.500 -0.129 0.000 0.788 294 K HN 0.198 nan 8.250 nan 0.000 0.488 295 L N 1.106 122.170 121.223 -0.266 0.000 2.127 295 L HA -0.228 4.113 4.340 0.001 0.000 0.211 295 L C 2.172 178.767 176.870 -0.457 0.000 1.089 295 L CA 1.185 55.745 54.840 -0.466 0.000 0.757 295 L CB -0.326 41.430 42.059 -0.506 0.000 0.899 295 L HN 0.080 nan 8.230 nan 0.000 0.434 296 K N -0.101 120.125 120.400 -0.290 0.000 2.152 296 K HA -0.177 4.144 4.320 0.001 0.000 0.206 296 K C 1.347 177.750 176.600 -0.329 0.000 1.048 296 K CA 1.222 57.330 56.287 -0.298 0.000 0.933 296 K CB -0.431 32.080 32.500 0.017 0.000 0.721 296 K HN 0.379 nan 8.250 nan 0.000 0.447 297 D N 0.485 120.754 120.400 -0.218 0.000 2.363 297 D HA -0.013 4.628 4.640 0.001 0.000 0.220 297 D C 1.672 177.894 176.300 -0.131 0.000 0.994 297 D CA 0.337 54.264 54.000 -0.120 0.000 0.890 297 D CB 0.054 40.804 40.800 -0.084 0.000 0.906 297 D HN 0.147 nan 8.370 nan 0.000 0.530 298 L N -0.480 120.600 121.223 -0.240 0.000 2.446 298 L HA 0.017 4.358 4.340 0.001 0.000 0.219 298 L C 1.680 178.551 176.870 0.002 0.000 1.116 298 L CA 0.035 54.804 54.840 -0.118 0.000 0.844 298 L CB -0.102 41.895 42.059 -0.104 0.000 0.970 298 L HN -0.095 nan 8.230 nan 0.000 0.457 299 F N 0.513 120.537 119.950 0.122 0.000 2.095 299 F HA -0.245 4.283 4.527 0.001 0.000 0.298 299 F C 2.666 178.482 175.800 0.027 0.000 1.104 299 F CA 1.678 59.717 58.000 0.064 0.000 1.232 299 F CB -1.539 37.480 39.000 0.031 0.000 0.987 299 F HN -0.001 nan 8.300 nan 0.000 0.475 300 T N -0.697 113.985 114.554 0.214 0.000 2.720 300 T HA -0.244 4.107 4.350 0.001 0.000 0.268 300 T C 1.905 176.649 174.700 0.074 0.000 1.037 300 T CA 1.659 63.829 62.100 0.117 0.000 1.144 300 T CB -0.337 68.580 68.868 0.080 0.000 0.864 300 T HN 0.354 nan 8.240 nan 0.000 0.444 301 E N 0.539 120.772 120.200 0.055 0.000 2.047 301 E HA -0.087 4.264 4.350 0.001 0.000 0.191 301 E C 2.266 178.874 176.600 0.013 0.000 0.987 301 E CA 0.779 57.189 56.400 0.016 0.000 0.799 301 E CB -0.209 29.486 29.700 -0.008 0.000 0.752 301 E HN 0.425 nan 8.360 nan 0.000 0.449 302 L N 0.837 122.087 121.223 0.045 0.000 2.012 302 L HA -0.260 4.081 4.340 0.001 0.000 0.210 302 L C 2.413 179.331 176.870 0.080 0.000 1.073 302 L CA 1.613 56.485 54.840 0.053 0.000 0.748 302 L CB -0.129 42.003 42.059 0.120 0.000 0.891 302 L HN 0.204 nan 8.230 nan 0.000 0.431 303 Q N -0.514 119.337 119.800 0.085 0.000 2.224 303 Q HA -0.198 4.143 4.340 0.001 0.000 0.203 303 Q C 1.905 177.953 176.000 0.081 0.000 0.970 303 Q CA 1.258 57.109 55.803 0.079 0.000 0.865 303 Q CB 0.065 28.840 28.738 0.061 0.000 0.922 303 Q HN 0.494 nan 8.270 nan 0.000 0.445 304 K N 0.275 120.704 120.400 0.048 0.000 2.459 304 K HA 0.021 4.342 4.320 0.001 0.000 0.193 304 K C -0.033 176.560 176.600 -0.012 0.000 1.030 304 K CA 0.197 56.497 56.287 0.022 0.000 1.026 304 K CB 0.361 32.865 32.500 0.007 0.000 0.809 304 K HN -0.048 nan 8.250 nan 0.000 0.504 305 K N 1.341 121.722 120.400 -0.031 0.000 2.401 305 K HA 0.117 4.437 4.320 0.001 0.000 0.278 305 K C 0.071 176.559 176.600 -0.185 0.000 1.018 305 K CA 0.373 56.546 56.287 -0.190 0.000 0.981 305 K CB 0.597 32.882 32.500 -0.358 0.000 0.933 305 K HN 0.062 nan 8.250 nan 0.000 0.477 306 I N 4.148 124.564 120.570 -0.255 0.000 2.411 306 I HA 0.173 4.344 4.170 0.001 0.000 0.284 306 I C -0.267 175.723 176.117 -0.211 0.000 1.012 306 I CA -0.856 60.358 61.300 -0.142 0.000 1.119 306 I CB 0.628 38.595 38.000 -0.055 0.000 1.261 306 I HN 0.402 nan 8.210 nan 0.000 0.448 307 Y N 0.000 120.316 120.300 0.026 0.000 2.660 307 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 307 Y CA 0.000 58.118 58.100 0.031 0.000 1.940 307 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 307 Y HN 0.000 nan 8.280 nan 0.000 0.758