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 1rd4_1_D DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KRKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKIY VIEG 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 3.960 3.960 -0.000 0.000 0.244 128 G C 0.000 174.816 174.900 -0.140 0.000 0.946 128 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 129 N N -0.706 117.903 118.700 -0.152 0.000 2.495 129 N HA 0.630 5.369 4.740 -0.000 0.000 0.280 129 N C -0.766 174.572 175.510 -0.286 0.000 1.168 129 N CA -0.140 52.785 53.050 -0.208 0.000 0.978 129 N CB 2.000 40.393 38.487 -0.156 0.000 1.191 129 N HN 0.354 nan 8.380 nan 0.000 0.497 130 V N 1.040 120.705 119.914 -0.416 0.000 2.569 130 V HA 0.220 4.340 4.120 -0.000 0.000 0.301 130 V C -0.981 174.905 176.094 -0.347 0.000 1.044 130 V CA -0.913 61.126 62.300 -0.436 0.000 0.874 130 V CB 2.015 33.392 31.823 -0.743 0.000 1.002 130 V HN 0.469 nan 8.190 nan 0.000 0.424 131 D N 4.490 124.756 120.400 -0.223 0.000 2.373 131 D HA 0.487 5.127 4.640 -0.000 0.000 0.227 131 D C -0.541 175.816 176.300 0.095 0.000 1.091 131 D CA 0.056 53.926 54.000 -0.217 0.000 0.840 131 D CB 2.292 42.838 40.800 -0.424 0.000 1.060 131 D HN 0.451 nan 8.370 nan 0.000 0.502 132 L N 2.624 123.897 121.223 0.084 0.000 2.333 132 L HA 0.493 4.833 4.340 -0.000 0.000 0.280 132 L C -1.221 175.713 176.870 0.107 0.000 1.004 132 L CA -0.694 54.207 54.840 0.102 0.000 0.820 132 L CB 1.541 43.584 42.059 -0.027 0.000 1.247 132 L HN 0.007 nan 8.230 nan 0.000 0.416 133 V N 5.182 125.125 119.914 0.048 0.000 2.459 133 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 133 V C -0.512 175.521 176.094 -0.101 0.000 1.029 133 V CA -0.305 61.945 62.300 -0.084 0.000 0.874 133 V CB 1.602 33.321 31.823 -0.174 0.000 0.985 133 V HN 0.502 nan 8.190 nan 0.000 0.438 134 F N 5.249 125.253 119.950 0.090 0.000 2.391 134 F HA 0.505 5.032 4.527 -0.000 0.000 0.359 134 F C -0.037 175.905 175.800 0.236 0.000 1.122 134 F CA -0.395 57.705 58.000 0.166 0.000 1.120 134 F CB 1.471 40.539 39.000 0.113 0.000 1.142 134 F HN 0.303 nan 8.300 nan 0.000 0.483 135 L N 7.714 129.190 121.223 0.420 0.000 2.335 135 L HA 0.459 4.799 4.340 -0.000 0.000 0.268 135 L C -0.930 176.259 176.870 0.531 0.000 1.037 135 L CA -0.625 54.421 54.840 0.344 0.000 0.895 135 L CB -0.412 41.711 42.059 0.106 0.000 1.266 135 L HN 0.381 nan 8.230 nan 0.000 0.439 136 F N 0.631 120.799 119.950 0.362 0.000 2.422 136 F HA 0.537 5.064 4.527 -0.000 0.000 0.333 136 F C 0.367 176.256 175.800 0.148 0.000 1.095 136 F CA -0.981 57.192 58.000 0.289 0.000 1.038 136 F CB 0.583 39.655 39.000 0.120 0.000 1.156 136 F HN 0.357 nan 8.300 nan 0.000 0.483 137 D N 1.761 122.168 120.400 0.012 0.000 2.424 137 D HA 0.192 4.832 4.640 -0.000 0.000 0.244 137 D C 0.456 176.673 176.300 -0.138 0.000 1.134 137 D CA 0.319 54.012 54.000 -0.511 0.000 0.881 137 D CB 1.651 42.358 40.800 -0.155 0.000 1.191 137 D HN 0.945 nan 8.370 nan 0.000 0.445 138 G N 1.780 110.411 108.800 -0.282 0.000 4.100 138 G HA2 0.092 4.052 3.960 -0.000 0.000 0.294 138 G HA3 0.092 4.052 3.960 -0.000 0.000 0.294 138 G C 0.436 175.366 174.900 0.049 0.000 1.040 138 G CA 0.006 45.118 45.100 0.020 0.000 0.829 138 G HN 0.517 nan 8.290 nan 0.000 0.505 139 S N -0.229 115.448 115.700 -0.038 0.000 2.580 139 S HA 0.120 4.590 4.470 -0.000 0.000 0.266 139 S C 1.820 176.388 174.600 -0.054 0.000 1.354 139 S CA 0.228 58.389 58.200 -0.065 0.000 1.008 139 S CB 0.823 63.978 63.200 -0.076 0.000 0.898 139 S HN 0.456 nan 8.310 nan 0.000 0.555 140 M N 1.097 120.618 119.600 -0.132 0.000 2.460 140 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 140 M C 1.731 177.987 176.300 -0.073 0.000 1.071 140 M CA 1.764 56.959 55.300 -0.174 0.000 1.096 140 M CB -0.766 31.745 32.600 -0.148 0.000 1.408 140 M HN 0.809 nan 8.290 nan 0.000 0.463 141 S N 1.593 117.283 115.700 -0.017 0.000 2.382 141 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 141 S C 0.951 175.610 174.600 0.099 0.000 1.027 141 S CA 0.350 58.577 58.200 0.046 0.000 0.991 141 S CB -1.091 62.121 63.200 0.021 0.000 0.823 141 S HN 0.604 nan 8.310 nan 0.000 0.469 142 L N 2.769 124.076 121.223 0.140 0.000 2.477 142 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 142 L C 0.629 177.585 176.870 0.144 0.000 1.157 142 L CA -0.114 54.825 54.840 0.166 0.000 0.889 142 L CB 0.184 42.389 42.059 0.243 0.000 1.158 142 L HN 0.355 nan 8.230 nan 0.000 0.473 143 Q N 4.701 124.505 119.800 0.008 0.000 2.354 143 Q HA 0.129 4.469 4.340 -0.000 0.000 0.244 143 Q C -1.563 174.447 176.000 0.017 0.000 0.969 143 Q CA -1.735 54.065 55.803 -0.005 0.000 0.885 143 Q CB 0.675 29.378 28.738 -0.059 0.000 1.241 143 Q HN 0.355 nan 8.270 nan 0.000 0.461 144 P HA -0.292 nan 4.420 nan 0.000 0.216 144 P C 0.910 178.235 177.300 0.042 0.000 1.167 144 P CA 1.887 65.035 63.100 0.081 0.000 0.914 144 P CB 0.030 31.759 31.700 0.049 0.000 0.793 145 D N -0.176 120.208 120.400 -0.027 0.000 2.178 145 D HA -0.202 4.437 4.640 -0.000 0.000 0.201 145 D C 1.489 177.701 176.300 -0.147 0.000 0.980 145 D CA 1.355 55.316 54.000 -0.064 0.000 0.842 145 D CB -0.802 39.959 40.800 -0.064 0.000 0.948 145 D HN 0.306 nan 8.370 nan 0.000 0.472 146 E N -0.489 119.539 120.200 -0.286 0.000 2.106 146 E HA -0.092 4.257 4.350 -0.000 0.000 0.192 146 E C 1.903 178.307 176.600 -0.325 0.000 0.984 146 E CA 0.520 56.527 56.400 -0.654 0.000 0.806 146 E CB -0.348 28.510 29.700 -1.404 0.000 0.750 146 E HN 0.246 nan 8.360 nan 0.000 0.458 147 F N 2.263 122.029 119.950 -0.308 0.000 2.102 147 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 147 F C 2.483 178.180 175.800 -0.172 0.000 1.105 147 F CA 1.708 59.554 58.000 -0.257 0.000 1.239 147 F CB -0.203 38.525 39.000 -0.453 0.000 0.991 147 F HN -0.088 nan 8.300 nan 0.000 0.474 148 Q N 1.010 120.735 119.800 -0.125 0.000 2.170 148 Q HA -0.195 4.145 4.340 -0.000 0.000 0.203 148 Q C 1.964 177.841 176.000 -0.205 0.000 0.976 148 Q CA 1.931 57.619 55.803 -0.191 0.000 0.858 148 Q CB -0.346 28.349 28.738 -0.072 0.000 0.907 148 Q HN 0.449 nan 8.270 nan 0.000 0.433 149 K N -0.419 119.897 120.400 -0.139 0.000 2.148 149 K HA -0.029 4.291 4.320 -0.000 0.000 0.204 149 K C 2.019 178.578 176.600 -0.068 0.000 1.050 149 K CA 1.156 57.401 56.287 -0.070 0.000 0.942 149 K CB -0.066 32.445 32.500 0.018 0.000 0.724 149 K HN 0.286 nan 8.250 nan 0.000 0.446 150 I N 1.114 121.616 120.570 -0.113 0.000 2.315 150 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 150 I C 2.077 178.009 176.117 -0.309 0.000 1.117 150 I CA 1.162 62.384 61.300 -0.130 0.000 1.404 150 I CB -0.173 37.767 38.000 -0.100 0.000 1.071 150 I HN 0.116 nan 8.210 nan 0.000 0.419 151 L N 0.051 120.979 121.223 -0.492 0.000 2.056 151 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 151 L C 2.132 178.758 176.870 -0.407 0.000 1.078 151 L CA 1.119 55.614 54.840 -0.574 0.000 0.749 151 L CB -0.710 41.000 42.059 -0.583 0.000 0.901 151 L HN 0.216 nan 8.230 nan 0.000 0.433 152 D N -0.058 120.167 120.400 -0.290 0.000 2.117 152 D HA -0.224 4.415 4.640 -0.000 0.000 0.197 152 D C 1.908 178.031 176.300 -0.294 0.000 0.987 152 D CA 1.227 55.074 54.000 -0.255 0.000 0.829 152 D CB -0.233 40.463 40.800 -0.174 0.000 0.961 152 D HN 0.200 nan 8.370 nan 0.000 0.460 153 F N 1.001 120.729 119.950 -0.370 0.000 2.095 153 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 153 F C 2.379 177.879 175.800 -0.501 0.000 1.104 153 F CA 1.329 59.096 58.000 -0.388 0.000 1.232 153 F CB -0.284 38.571 39.000 -0.242 0.000 0.987 153 F HN -0.158 nan 8.300 nan 0.000 0.475 154 M N 0.299 119.561 119.600 -0.564 0.000 2.080 154 M HA -0.266 4.213 4.480 -0.000 0.000 0.260 154 M C 2.134 177.913 176.300 -0.870 0.000 1.068 154 M CA 2.054 56.725 55.300 -1.048 0.000 1.109 154 M CB -0.447 31.475 32.600 -1.130 0.000 1.342 154 M HN 0.027 nan 8.290 nan 0.000 0.405 155 K N 0.050 120.081 120.400 -0.615 0.000 2.032 155 K HA -0.176 4.143 4.320 -0.000 0.000 0.209 155 K C 1.583 177.890 176.600 -0.487 0.000 1.048 155 K CA 1.554 57.559 56.287 -0.470 0.000 0.927 155 K CB -0.352 31.934 32.500 -0.356 0.000 0.712 155 K HN 0.281 nan 8.250 nan 0.000 0.441 156 D N 0.558 120.583 120.400 -0.624 0.000 2.123 156 D HA -0.141 4.498 4.640 -0.000 0.000 0.196 156 D C 1.976 177.911 176.300 -0.609 0.000 0.992 156 D CA 0.965 54.488 54.000 -0.794 0.000 0.833 156 D CB -0.325 39.573 40.800 -1.503 0.000 0.954 156 D HN -0.063 nan 8.370 nan 0.000 0.455 157 V N 0.712 120.246 119.914 -0.633 0.000 2.295 157 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 157 V C 2.520 178.478 176.094 -0.227 0.000 1.049 157 V CA 1.475 63.621 62.300 -0.257 0.000 1.024 157 V CB -0.418 31.264 31.823 -0.234 0.000 0.648 157 V HN 0.207 nan 8.190 nan 0.000 0.447 158 M N -0.590 118.735 119.600 -0.458 0.000 2.086 158 M HA -0.221 4.258 4.480 -0.000 0.000 0.261 158 M C 2.306 178.479 176.300 -0.212 0.000 1.067 158 M CA 1.978 56.900 55.300 -0.631 0.000 1.116 158 M CB -0.520 31.657 32.600 -0.706 0.000 1.348 158 M HN 0.230 nan 8.290 nan 0.000 0.407 159 K N 0.062 120.357 120.400 -0.175 0.000 2.032 159 K HA -0.210 4.109 4.320 -0.000 0.000 0.209 159 K C 2.058 178.661 176.600 0.005 0.000 1.048 159 K CA 1.356 57.601 56.287 -0.070 0.000 0.927 159 K CB -0.250 32.188 32.500 -0.103 0.000 0.712 159 K HN 0.015 nan 8.250 nan 0.000 0.441 160 K N 1.374 121.793 120.400 0.032 0.000 2.097 160 K HA -0.049 4.270 4.320 -0.000 0.000 0.206 160 K C 1.301 177.932 176.600 0.052 0.000 1.049 160 K CA 1.166 57.496 56.287 0.072 0.000 0.933 160 K CB 0.042 32.630 32.500 0.147 0.000 0.717 160 K HN 0.065 nan 8.250 nan 0.000 0.442 161 L N 1.430 122.689 121.223 0.060 0.000 2.728 161 L HA 0.176 4.515 4.340 -0.000 0.000 0.235 161 L C 0.172 177.189 176.870 0.244 0.000 1.197 161 L CA -0.466 54.430 54.840 0.094 0.000 0.992 161 L CB -0.177 41.868 42.059 -0.023 0.000 1.263 161 L HN 0.113 nan 8.230 nan 0.000 0.484 162 S N -1.179 114.646 115.700 0.208 0.000 2.603 162 S HA 0.166 4.635 4.470 -0.000 0.000 0.268 162 S C 0.701 175.423 174.600 0.203 0.000 1.317 162 S CA -0.220 58.137 58.200 0.262 0.000 1.012 162 S CB 0.682 63.979 63.200 0.162 0.000 0.926 162 S HN 0.586 nan 8.310 nan 0.000 0.539 163 N N -0.678 118.147 118.700 0.207 0.000 2.741 163 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 163 N C 0.107 175.710 175.510 0.155 0.000 1.115 163 N CA 1.023 54.160 53.050 0.146 0.000 0.724 163 N CB -1.932 36.610 38.487 0.093 0.000 1.090 163 N HN 1.011 nan 8.380 nan 0.000 0.558 164 T N -5.272 109.412 114.554 0.217 0.000 2.819 164 T HA 0.496 4.846 4.350 -0.000 0.000 0.271 164 T C 0.941 175.756 174.700 0.191 0.000 0.986 164 T CA -0.329 61.900 62.100 0.215 0.000 0.989 164 T CB 1.361 70.418 68.868 0.315 0.000 1.396 164 T HN -0.087 nan 8.240 nan 0.000 0.597 165 S N -0.339 115.444 115.700 0.138 0.000 2.650 165 S HA 0.232 4.701 4.470 -0.000 0.000 0.219 165 S C -0.460 174.084 174.600 -0.092 0.000 0.960 165 S CA -0.304 57.898 58.200 0.005 0.000 0.925 165 S CB -0.803 62.352 63.200 -0.076 0.000 0.775 165 S HN 0.527 nan 8.310 nan 0.000 0.525 166 Y N 1.878 122.143 120.300 -0.058 0.000 2.307 166 Y HA 0.511 5.061 4.550 -0.000 0.000 0.324 166 Y C 0.605 176.302 175.900 -0.338 0.000 1.238 166 Y CA -0.423 57.518 58.100 -0.266 0.000 1.280 166 Y CB 0.589 38.829 38.460 -0.368 0.000 1.248 166 Y HN 0.061 nan 8.280 nan 0.000 0.508 167 Q N 1.839 121.384 119.800 -0.425 0.000 2.359 167 Q HA 0.540 4.880 4.340 -0.000 0.000 0.274 167 Q C -1.909 173.785 176.000 -0.509 0.000 1.074 167 Q CA -0.614 55.001 55.803 -0.313 0.000 0.810 167 Q CB 1.682 30.399 28.738 -0.036 0.000 1.342 167 Q HN 0.601 nan 8.270 nan 0.000 0.427 168 F N 0.476 120.303 119.950 -0.204 0.000 2.598 168 F HA 0.925 5.452 4.527 -0.000 0.000 0.327 168 F C -0.127 175.696 175.800 0.038 0.000 1.057 168 F CA -0.857 57.157 58.000 0.025 0.000 0.957 168 F CB 2.179 41.167 39.000 -0.019 0.000 1.278 168 F HN 0.539 nan 8.300 nan 0.000 0.484 169 A N 0.672 123.430 122.820 -0.103 0.000 2.547 169 A HA 0.883 5.202 4.320 -0.000 0.000 0.297 169 A C -1.837 175.342 177.584 -0.674 0.000 1.056 169 A CA -0.556 51.026 52.037 -0.757 0.000 0.688 169 A CB 1.256 19.437 19.000 -1.365 0.000 1.282 169 A HN 1.221 nan 8.150 nan 0.000 0.400 170 A N 1.004 123.180 122.820 -1.074 0.000 2.356 170 A HA 0.767 5.087 4.320 -0.000 0.000 0.310 170 A C -1.133 176.396 177.584 -0.092 0.000 1.075 170 A CA -0.523 51.296 52.037 -0.363 0.000 0.746 170 A CB 1.452 20.254 19.000 -0.330 0.000 1.221 170 A HN 1.509 nan 8.150 nan 0.000 0.443 171 V N 2.556 122.555 119.914 0.141 0.000 2.531 171 V HA 0.448 4.568 4.120 -0.000 0.000 0.301 171 V C -0.100 175.896 176.094 -0.163 0.000 1.034 171 V CA -0.509 61.826 62.300 0.058 0.000 0.865 171 V CB 1.602 33.465 31.823 0.066 0.000 0.995 171 V HN 1.016 nan 8.190 nan 0.000 0.424 172 Q N 4.368 123.945 119.800 -0.372 0.000 2.230 172 Q HA 0.715 5.054 4.340 -0.000 0.000 0.253 172 Q C -1.445 174.465 176.000 -0.149 0.000 0.919 172 Q CA -0.525 54.800 55.803 -0.796 0.000 0.908 172 Q CB 1.746 30.090 28.738 -0.657 0.000 1.245 172 Q HN 0.736 nan 8.270 nan 0.000 0.437 173 F N 0.744 120.540 119.950 -0.257 0.000 2.588 173 F HA 0.800 5.326 4.527 -0.001 0.000 0.310 173 F C -0.635 175.162 175.800 -0.005 0.000 1.082 173 F CA -0.628 57.356 58.000 -0.027 0.000 0.929 173 F CB 1.775 40.807 39.000 0.055 0.000 1.254 173 F HN 0.561 nan 8.300 nan 0.000 0.455 174 S N 0.937 116.654 115.700 0.030 0.000 4.340 174 S HA 0.218 4.688 4.470 -0.000 0.000 0.177 174 S C 0.975 175.609 174.600 0.057 0.000 1.243 174 S CA 0.645 58.798 58.200 -0.078 0.000 1.127 174 S CB 0.466 63.592 63.200 -0.123 0.000 2.035 174 S HN 0.791 nan 8.310 nan 0.000 0.741 175 T N 1.252 115.787 114.554 -0.033 0.000 2.809 175 T HA 0.253 4.603 4.350 -0.000 0.000 0.260 175 T C 0.986 175.591 174.700 -0.158 0.000 1.039 175 T CA 1.324 63.396 62.100 -0.046 0.000 1.141 175 T CB -0.201 68.621 68.868 -0.078 0.000 0.869 175 T HN 0.333 nan 8.240 nan 0.000 0.437 176 S N -0.979 114.549 115.700 -0.288 0.000 2.795 176 S HA 0.702 5.172 4.470 -0.000 0.000 0.308 176 S C -1.723 172.493 174.600 -0.641 0.000 1.098 176 S CA -0.955 56.815 58.200 -0.717 0.000 0.934 176 S CB 0.582 63.482 63.200 -0.500 0.000 1.300 176 S HN 0.340 nan 8.310 nan 0.000 0.566 177 Y N 0.074 120.241 120.300 -0.220 0.000 2.605 177 Y HA 0.729 5.279 4.550 -0.001 0.000 0.343 177 Y C -0.280 175.428 175.900 -0.319 0.000 1.036 177 Y CA -1.067 56.858 58.100 -0.292 0.000 1.065 177 Y CB 1.462 39.618 38.460 -0.507 0.000 1.288 177 Y HN 0.560 nan 8.280 nan 0.000 0.481 178 K N 0.490 120.867 120.400 -0.039 0.000 2.571 178 K HA 0.316 4.636 4.320 -0.000 0.000 0.252 178 K C -1.667 174.982 176.600 0.082 0.000 0.956 178 K CA -0.487 55.805 56.287 0.008 0.000 0.822 178 K CB 1.804 34.311 32.500 0.012 0.000 1.286 178 K HN 0.808 nan 8.250 nan 0.000 0.439 179 T N 4.290 118.932 114.554 0.148 0.000 2.775 179 T HA 0.039 4.389 4.350 -0.000 0.000 0.287 179 T C 1.015 175.772 174.700 0.095 0.000 0.909 179 T CA -0.262 61.901 62.100 0.106 0.000 1.081 179 T CB 0.682 69.613 68.868 0.105 0.000 0.891 179 T HN 0.472 nan 8.240 nan 0.000 0.544 180 E N 2.331 122.592 120.200 0.101 0.000 2.153 180 E HA -0.013 4.336 4.350 -0.000 0.000 0.194 180 E C 0.420 177.187 176.600 0.279 0.000 0.988 180 E CA 0.968 57.489 56.400 0.202 0.000 0.811 180 E CB 0.006 29.884 29.700 0.296 0.000 0.746 180 E HN 0.835 nan 8.360 nan 0.000 0.466 181 F N -0.309 119.704 119.950 0.105 0.000 2.690 181 F HA 0.342 4.868 4.527 -0.000 0.000 0.311 181 F C -1.436 174.357 175.800 -0.011 0.000 1.111 181 F CA -1.577 56.465 58.000 0.070 0.000 1.003 181 F CB 1.042 40.097 39.000 0.093 0.000 1.283 181 F HN -0.276 nan 8.300 nan 0.000 0.442 182 D N 2.482 123.000 120.400 0.196 0.000 2.494 182 D HA 0.355 4.994 4.640 -0.000 0.000 0.259 182 D C 0.650 177.003 176.300 0.088 0.000 1.109 182 D CA -0.742 53.212 54.000 -0.076 0.000 1.040 182 D CB 0.518 41.291 40.800 -0.045 0.000 1.175 182 D HN 0.479 nan 8.370 nan 0.000 0.584 183 F N -0.134 119.937 119.950 0.202 0.000 2.120 183 F HA -0.188 4.338 4.527 -0.001 0.000 0.300 183 F C 2.757 178.712 175.800 0.257 0.000 1.095 183 F CA 1.418 59.558 58.000 0.233 0.000 1.249 183 F CB -0.556 38.507 39.000 0.105 0.000 0.995 183 F HN 0.206 nan 8.300 nan 0.000 0.480 184 S N -0.236 115.670 115.700 0.342 0.000 2.370 184 S HA -0.198 4.272 4.470 -0.000 0.000 0.226 184 S C 1.709 176.434 174.600 0.210 0.000 1.033 184 S CA 1.528 59.870 58.200 0.237 0.000 1.011 184 S CB -0.373 62.930 63.200 0.172 0.000 0.852 184 S HN 0.365 nan 8.310 nan 0.000 0.457 185 D N -0.292 120.245 120.400 0.229 0.000 2.117 185 D HA -0.100 4.539 4.640 -0.000 0.000 0.198 185 D C 1.641 178.020 176.300 0.132 0.000 0.982 185 D CA 0.962 55.067 54.000 0.175 0.000 0.828 185 D CB -0.339 40.592 40.800 0.218 0.000 0.967 185 D HN 0.489 nan 8.370 nan 0.000 0.464 186 Y N 1.953 122.325 120.300 0.119 0.000 2.145 186 Y HA -0.229 4.321 4.550 -0.001 0.000 0.286 186 Y C 2.275 178.230 175.900 0.091 0.000 1.145 186 Y CA 1.135 59.277 58.100 0.069 0.000 1.148 186 Y CB -0.371 38.260 38.460 0.285 0.000 0.981 186 Y HN -0.236 nan 8.280 nan 0.000 0.507 187 V N 0.775 120.798 119.914 0.182 0.000 2.332 187 V HA -0.319 3.800 4.120 -0.000 0.000 0.248 187 V C 2.406 178.483 176.094 -0.028 0.000 1.055 187 V CA 2.417 64.763 62.300 0.076 0.000 1.038 187 V CB -0.646 31.272 31.823 0.158 0.000 0.651 187 V HN 0.345 nan 8.190 nan 0.000 0.450 188 K N -0.658 119.741 120.400 -0.001 0.000 2.103 188 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 188 K C 2.324 178.881 176.600 -0.071 0.000 1.052 188 K CA 1.118 57.394 56.287 -0.019 0.000 0.945 188 K CB 0.116 32.625 32.500 0.015 0.000 0.722 188 K HN 0.181 nan 8.250 nan 0.000 0.443 189 R N -0.043 120.384 120.500 -0.122 0.000 2.164 189 R HA 0.083 4.423 4.340 -0.000 0.000 0.198 189 R C 0.502 176.650 176.300 -0.253 0.000 1.028 189 R CA 1.209 57.215 56.100 -0.157 0.000 1.083 189 R CB 0.336 30.551 30.300 -0.141 0.000 1.026 189 R HN 0.036 nan 8.270 nan 0.000 0.514 190 K N -0.623 119.509 120.400 -0.447 0.000 8.070 190 K HA -0.238 4.082 4.320 -0.000 0.000 0.487 190 K C -0.143 176.225 176.600 -0.386 0.000 0.363 190 K CA 1.883 57.784 56.287 -0.642 0.000 1.957 190 K CB -1.908 30.357 32.500 -0.392 0.000 0.676 190 K HN 0.336 nan 8.250 nan 0.000 0.908 191 D N 1.881 122.134 120.400 -0.246 0.000 2.536 191 D HA -0.014 4.626 4.640 -0.000 0.000 0.260 191 D C -1.604 174.574 176.300 -0.203 0.000 1.270 191 D CA -0.967 52.924 54.000 -0.181 0.000 0.934 191 D CB 0.739 41.451 40.800 -0.147 0.000 1.129 191 D HN 0.065 nan 8.370 nan 0.000 0.533 192 P HA -0.112 nan 4.420 nan 0.000 0.215 192 P C 0.649 177.827 177.300 -0.203 0.000 1.157 192 P CA 1.111 64.095 63.100 -0.194 0.000 0.868 192 P CB 0.244 31.837 31.700 -0.179 0.000 0.788 193 D N -0.747 119.547 120.400 -0.177 0.000 2.178 193 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 193 D C 1.980 178.177 176.300 -0.172 0.000 0.980 193 D CA 1.401 55.301 54.000 -0.166 0.000 0.842 193 D CB -0.550 40.165 40.800 -0.140 0.000 0.948 193 D HN 0.092 nan 8.370 nan 0.000 0.472 194 A N 0.130 122.845 122.820 -0.175 0.000 1.930 194 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 194 A C 2.049 179.516 177.584 -0.195 0.000 1.176 194 A CA 0.581 52.511 52.037 -0.178 0.000 0.632 194 A CB -0.527 18.387 19.000 -0.142 0.000 0.819 194 A HN 0.175 nan 8.150 nan 0.000 0.445 195 L N -0.986 120.093 121.223 -0.241 0.000 2.201 195 L HA -0.004 4.335 4.340 -0.000 0.000 0.212 195 L C 0.956 177.812 176.870 -0.024 0.000 1.105 195 L CA 0.710 55.380 54.840 -0.285 0.000 0.775 195 L CB -0.221 41.298 42.059 -0.899 0.000 0.913 195 L HN 0.289 nan 8.230 nan 0.000 0.440 196 L N -0.420 120.768 121.223 -0.058 0.000 3.154 196 L HA 0.140 4.480 4.340 -0.000 0.000 0.266 196 L C 1.323 178.144 176.870 -0.081 0.000 1.300 196 L CA -0.192 54.652 54.840 0.005 0.000 1.028 196 L CB 0.335 42.359 42.059 -0.058 0.000 1.412 196 L HN -0.031 nan 8.230 nan 0.000 0.564 197 K N -0.376 119.914 120.400 -0.183 0.000 2.284 197 K HA 0.047 4.367 4.320 -0.000 0.000 0.198 197 K C 1.276 177.726 176.600 -0.249 0.000 1.048 197 K CA 1.076 57.193 56.287 -0.282 0.000 0.987 197 K CB 0.289 32.516 32.500 -0.455 0.000 0.800 197 K HN 0.248 nan 8.250 nan 0.000 0.486 198 H N 0.267 119.382 119.070 0.075 0.000 2.550 198 H HA 0.251 4.807 4.556 -0.000 0.000 0.304 198 H C -0.690 174.715 175.328 0.128 0.000 1.086 198 H CA -0.380 55.721 56.048 0.088 0.000 1.089 198 H CB -0.250 29.559 29.762 0.078 0.000 1.528 198 H HN -0.135 nan 8.280 nan 0.000 0.539 199 V N 1.904 121.954 119.914 0.226 0.000 2.488 199 V HA 0.091 4.211 4.120 -0.000 0.000 0.277 199 V C 0.511 176.785 176.094 0.299 0.000 1.046 199 V CA -0.296 62.178 62.300 0.290 0.000 0.986 199 V CB 1.060 33.080 31.823 0.328 0.000 0.989 199 V HN 0.238 nan 8.190 nan 0.000 0.475 200 K N 3.780 124.330 120.400 0.251 0.000 2.293 200 K HA 0.340 4.660 4.320 -0.000 0.000 0.267 200 K C -0.078 176.596 176.600 0.124 0.000 1.010 200 K CA -0.550 55.837 56.287 0.167 0.000 0.875 200 K CB 1.002 33.559 32.500 0.094 0.000 1.106 200 K HN 0.783 nan 8.250 nan 0.000 0.450 201 H N 4.330 123.297 119.070 -0.173 0.000 3.184 201 H HA -0.033 4.523 4.556 -0.000 0.000 0.274 201 H C 0.905 176.031 175.328 -0.336 0.000 0.962 201 H CA -0.184 55.499 56.048 -0.608 0.000 1.441 201 H CB 0.565 29.738 29.762 -0.982 0.000 1.518 201 H HN 0.596 nan 8.280 nan 0.000 0.539 202 M N 4.624 124.163 119.600 -0.101 0.000 2.213 202 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 202 M C 1.145 177.285 176.300 -0.268 0.000 1.062 202 M CA 1.061 56.270 55.300 -0.150 0.000 1.105 202 M CB 0.061 32.599 32.600 -0.104 0.000 1.385 202 M HN 0.740 nan 8.290 nan 0.000 0.417 203 L N -0.079 120.869 121.223 -0.458 0.000 3.717 203 L HA -0.268 4.072 4.340 -0.000 0.000 0.414 203 L C 0.059 176.779 176.870 -0.251 0.000 1.228 203 L CA -0.132 54.416 54.840 -0.487 0.000 0.918 203 L CB -2.209 39.558 42.059 -0.487 0.000 1.865 203 L HN 0.324 nan 8.230 nan 0.000 0.922 204 L N -1.767 119.347 121.223 -0.182 0.000 2.808 204 L HA 0.539 4.878 4.340 -0.000 0.000 0.222 204 L C 0.967 177.782 176.870 -0.092 0.000 2.023 204 L CA -1.028 53.739 54.840 -0.122 0.000 2.647 204 L CB 0.184 42.181 42.059 -0.104 0.000 2.689 204 L HN -0.029 nan 8.230 nan 0.000 0.616 205 L N -0.781 120.407 121.223 -0.059 0.000 2.855 205 L HA 0.335 4.675 4.340 -0.000 0.000 0.204 205 L C -0.240 176.627 176.870 -0.006 0.000 1.206 205 L CA -0.221 54.604 54.840 -0.025 0.000 0.942 205 L CB 0.347 42.409 42.059 0.004 0.000 1.832 205 L HN 0.456 nan 8.230 nan 0.000 0.522 206 T N 0.189 114.780 114.554 0.063 0.000 3.504 206 T HA 0.218 4.567 4.350 -0.000 0.000 0.286 206 T C -0.318 174.555 174.700 0.289 0.000 1.530 206 T CA -0.494 61.697 62.100 0.151 0.000 1.652 206 T CB -0.370 68.564 68.868 0.110 0.000 0.895 206 T HN 0.293 nan 8.240 nan 0.000 0.674 207 N N 1.966 120.871 118.700 0.341 0.000 3.050 207 N HA 0.088 4.828 4.740 -0.000 0.000 0.289 207 N C 1.304 176.975 175.510 0.269 0.000 1.209 207 N CA -0.038 53.205 53.050 0.322 0.000 1.154 207 N CB 0.781 39.454 38.487 0.311 0.000 1.444 207 N HN 0.373 nan 8.380 nan 0.000 0.529 208 T N -0.061 114.572 114.554 0.132 0.000 2.684 208 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 208 T C 1.530 175.954 174.700 -0.461 0.000 1.036 208 T CA 1.208 63.069 62.100 -0.399 0.000 1.148 208 T CB -0.237 68.263 68.868 -0.615 0.000 0.863 208 T HN 0.328 nan 8.240 nan 0.000 0.436 209 F N 1.534 121.390 119.950 -0.157 0.000 2.069 209 F HA -0.020 4.507 4.527 -0.000 0.000 0.298 209 F C 2.803 178.549 175.800 -0.091 0.000 1.113 209 F CA 1.439 59.423 58.000 -0.026 0.000 1.214 209 F CB -1.022 38.050 39.000 0.119 0.000 0.978 209 F HN 0.242 nan 8.300 nan 0.000 0.474 210 G N -0.904 108.000 108.800 0.173 0.000 2.432 210 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.219 210 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.219 210 G C 1.816 176.410 174.900 -0.510 0.000 1.135 210 G CA 0.786 45.928 45.100 0.070 0.000 0.767 210 G HN 0.492 nan 8.290 nan 0.000 0.550 211 A N 0.813 123.231 122.820 -0.671 0.000 1.877 211 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 211 A C 2.375 179.605 177.584 -0.590 0.000 1.186 211 A CA 1.309 52.735 52.037 -1.018 0.000 0.620 211 A CB -0.346 18.065 19.000 -0.981 0.000 0.822 211 A HN 0.357 nan 8.150 nan 0.000 0.443 212 I N 0.197 120.499 120.570 -0.447 0.000 2.179 212 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 212 I C 2.178 178.221 176.117 -0.124 0.000 1.088 212 I CA 1.185 62.333 61.300 -0.253 0.000 1.357 212 I CB -0.438 37.423 38.000 -0.232 0.000 1.051 212 I HN 0.284 nan 8.210 nan 0.000 0.409 213 N N 0.178 118.821 118.700 -0.094 0.000 2.104 213 N HA -0.261 4.479 4.740 -0.000 0.000 0.190 213 N C 1.872 177.376 175.510 -0.009 0.000 1.024 213 N CA 1.495 54.537 53.050 -0.014 0.000 0.853 213 N CB -0.527 37.986 38.487 0.043 0.000 1.008 213 N HN 0.405 nan 8.380 nan 0.000 0.424 214 Y N 1.693 121.861 120.300 -0.221 0.000 2.224 214 Y HA -0.144 4.405 4.550 -0.001 0.000 0.289 214 Y C 2.227 178.076 175.900 -0.084 0.000 1.146 214 Y CA 1.045 59.048 58.100 -0.162 0.000 1.182 214 Y CB -0.231 38.018 38.460 -0.352 0.000 0.983 214 Y HN -0.199 nan 8.280 nan 0.000 0.524 215 V N 0.102 120.004 119.914 -0.019 0.000 2.358 215 V HA -0.297 3.822 4.120 -0.000 0.000 0.246 215 V C 2.574 178.735 176.094 0.112 0.000 1.047 215 V CA 1.807 64.108 62.300 0.002 0.000 1.035 215 V CB -1.404 30.453 31.823 0.056 0.000 0.658 215 V HN 0.543 nan 8.190 nan 0.000 0.452 216 A N 0.214 123.099 122.820 0.109 0.000 2.066 216 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 216 A C 2.257 179.883 177.584 0.071 0.000 1.157 216 A CA 1.974 54.094 52.037 0.139 0.000 0.670 216 A CB -0.467 18.556 19.000 0.038 0.000 0.804 216 A HN 0.636 nan 8.150 nan 0.000 0.453 217 T N -5.192 109.352 114.554 -0.017 0.000 3.003 217 T HA 0.236 4.586 4.350 -0.000 0.000 0.261 217 T C 0.781 175.405 174.700 -0.126 0.000 1.003 217 T CA 0.420 62.494 62.100 -0.044 0.000 0.917 217 T CB 0.339 69.190 68.868 -0.028 0.000 1.084 217 T HN 0.265 nan 8.240 nan 0.000 0.522 218 E N 0.344 120.374 120.200 -0.283 0.000 2.639 218 E HA 0.303 4.652 4.350 -0.000 0.000 0.225 218 E C 1.276 177.682 176.600 -0.322 0.000 0.921 218 E CA 0.215 56.363 56.400 -0.419 0.000 1.184 218 E CB 1.291 30.386 29.700 -1.009 0.000 1.160 218 E HN 0.393 nan 8.360 nan 0.000 0.547 219 V N -0.319 119.462 119.914 -0.221 0.000 2.854 219 V HA 0.162 4.282 4.120 -0.000 0.000 0.236 219 V C 0.677 176.748 176.094 -0.039 0.000 1.157 219 V CA 0.311 62.500 62.300 -0.184 0.000 1.187 219 V CB -0.006 31.640 31.823 -0.296 0.000 0.949 219 V HN 0.038 nan 8.190 nan 0.000 0.488 220 F N 3.202 123.209 119.950 0.096 0.000 2.685 220 F HA 0.371 4.898 4.527 -0.001 0.000 0.349 220 F C 0.803 176.639 175.800 0.060 0.000 1.294 220 F CA 0.422 58.504 58.000 0.136 0.000 1.201 220 F CB -0.451 38.581 39.000 0.053 0.000 1.615 220 F HN 0.034 nan 8.300 nan 0.000 0.674 221 R N 1.061 121.685 120.500 0.205 0.000 2.651 221 R HA 0.201 4.540 4.340 -0.000 0.000 0.278 221 R C 0.711 177.076 176.300 0.110 0.000 1.010 221 R CA -0.852 55.321 56.100 0.122 0.000 0.896 221 R CB 1.700 32.046 30.300 0.076 0.000 1.211 221 R HN 0.379 nan 8.270 nan 0.000 0.456 222 E N 1.223 121.466 120.200 0.070 0.000 2.160 222 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 222 E C 0.632 177.274 176.600 0.070 0.000 0.991 222 E CA 1.445 57.879 56.400 0.057 0.000 0.810 222 E CB 0.218 29.939 29.700 0.033 0.000 0.742 222 E HN 0.470 nan 8.360 nan 0.000 0.466 223 E N 0.327 120.566 120.200 0.066 0.000 2.267 223 E HA -0.118 4.232 4.350 -0.000 0.000 0.197 223 E C 1.189 177.840 176.600 0.086 0.000 0.998 223 E CA 0.747 57.185 56.400 0.064 0.000 0.830 223 E CB 0.067 29.798 29.700 0.052 0.000 0.751 223 E HN 0.251 nan 8.360 nan 0.000 0.491 224 L N -1.167 120.125 121.223 0.115 0.000 2.872 224 L HA 0.346 4.686 4.340 -0.000 0.000 0.245 224 L C 0.957 177.973 176.870 0.244 0.000 1.211 224 L CA 0.163 55.093 54.840 0.151 0.000 1.013 224 L CB 0.088 42.222 42.059 0.126 0.000 1.326 224 L HN 0.293 nan 8.230 nan 0.000 0.525 225 G N 0.402 109.320 108.800 0.197 0.000 2.176 225 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 225 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 225 G C 0.454 175.436 174.900 0.136 0.000 0.979 225 G CA 0.059 45.283 45.100 0.207 0.000 0.641 225 G HN 0.520 nan 8.290 nan 0.000 0.530 226 A N 0.192 123.070 122.820 0.096 0.000 2.440 226 A HA 0.685 5.005 4.320 -0.000 0.000 0.251 226 A C 0.744 178.249 177.584 -0.132 0.000 1.089 226 A CA 0.123 52.037 52.037 -0.206 0.000 0.779 226 A CB 0.244 19.216 19.000 -0.046 0.000 1.022 226 A HN 0.522 nan 8.150 nan 0.000 0.492 227 R N 3.008 123.386 120.500 -0.204 0.000 2.221 227 R HA 0.293 4.633 4.340 -0.000 0.000 0.327 227 R C -2.024 174.218 176.300 -0.097 0.000 1.033 227 R CA -1.595 54.433 56.100 -0.119 0.000 0.887 227 R CB 0.795 31.017 30.300 -0.130 0.000 1.057 227 R HN 0.471 nan 8.270 nan 0.000 0.455 228 P HA -0.219 nan 4.420 nan 0.000 0.217 228 P C 0.264 177.524 177.300 -0.067 0.000 1.148 228 P CA 1.362 64.430 63.100 -0.053 0.000 0.828 228 P CB 0.223 31.901 31.700 -0.036 0.000 0.783 229 D N -1.015 119.342 120.400 -0.071 0.000 2.289 229 D HA 0.065 4.705 4.640 -0.000 0.000 0.207 229 D C 0.768 177.010 176.300 -0.097 0.000 0.966 229 D CA 0.040 53.995 54.000 -0.075 0.000 0.868 229 D CB -0.952 39.810 40.800 -0.064 0.000 0.943 229 D HN 0.070 nan 8.370 nan 0.000 0.514 230 A N 0.185 122.934 122.820 -0.119 0.000 2.507 230 A HA 0.344 4.664 4.320 -0.000 0.000 0.235 230 A C 0.478 177.976 177.584 -0.142 0.000 1.070 230 A CA -0.042 51.906 52.037 -0.149 0.000 0.768 230 A CB -0.003 18.882 19.000 -0.191 0.000 1.011 230 A HN 0.178 nan 8.150 nan 0.000 0.502 231 T N 3.078 117.544 114.554 -0.147 0.000 2.761 231 T HA 0.256 4.606 4.350 -0.000 0.000 0.296 231 T C 0.142 174.768 174.700 -0.123 0.000 0.934 231 T CA 0.018 62.042 62.100 -0.128 0.000 1.091 231 T CB 0.169 68.973 68.868 -0.106 0.000 0.896 231 T HN 0.548 nan 8.240 nan 0.000 0.515 232 K N 2.571 122.865 120.400 -0.176 0.000 2.322 232 K HA 0.488 4.808 4.320 -0.000 0.000 0.283 232 K C -0.657 175.884 176.600 -0.098 0.000 1.042 232 K CA -0.423 55.716 56.287 -0.248 0.000 0.958 232 K CB 0.789 32.859 32.500 -0.716 0.000 0.984 232 K HN 0.280 nan 8.250 nan 0.000 0.473 233 V N 4.087 124.070 119.914 0.115 0.000 2.789 233 V HA 0.418 4.538 4.120 -0.000 0.000 0.311 233 V C -1.307 174.956 176.094 0.282 0.000 1.073 233 V CA -1.051 61.357 62.300 0.179 0.000 0.921 233 V CB 1.829 33.761 31.823 0.181 0.000 1.009 233 V HN 0.518 nan 8.190 nan 0.000 0.426 234 L N 5.554 126.920 121.223 0.239 0.000 2.409 234 L HA 0.698 5.038 4.340 -0.000 0.000 0.272 234 L C -1.055 175.943 176.870 0.213 0.000 0.980 234 L CA -0.015 54.955 54.840 0.217 0.000 0.826 234 L CB 1.618 43.797 42.059 0.200 0.000 1.268 234 L HN 0.598 nan 8.230 nan 0.000 0.407 235 I N 6.603 127.255 120.570 0.138 0.000 2.390 235 I HA 0.392 4.562 4.170 -0.000 0.000 0.283 235 I C -0.436 175.843 176.117 0.269 0.000 1.016 235 I CA -0.304 61.123 61.300 0.211 0.000 1.151 235 I CB 1.093 39.170 38.000 0.128 0.000 1.293 235 I HN 0.494 nan 8.210 nan 0.000 0.458 236 I N 6.984 127.699 120.570 0.241 0.000 2.396 236 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 236 I C -0.193 176.079 176.117 0.258 0.000 0.999 236 I CA -0.385 61.047 61.300 0.221 0.000 1.310 236 I CB 1.123 39.178 38.000 0.093 0.000 1.404 236 I HN 0.386 nan 8.210 nan 0.000 0.496 237 I N 5.148 125.915 120.570 0.328 0.000 2.439 237 I HA 0.342 4.511 4.170 -0.000 0.000 0.283 237 I C -0.190 176.103 176.117 0.293 0.000 1.023 237 I CA -0.175 61.284 61.300 0.265 0.000 1.100 237 I CB 1.910 40.071 38.000 0.268 0.000 1.238 237 I HN 0.531 nan 8.210 nan 0.000 0.445 238 T N 2.576 117.269 114.554 0.233 0.000 2.901 238 T HA 0.307 4.656 4.350 -0.000 0.000 0.293 238 T C -0.281 174.608 174.700 0.315 0.000 1.084 238 T CA -0.440 61.827 62.100 0.279 0.000 1.008 238 T CB 1.728 70.813 68.868 0.362 0.000 1.170 238 T HN 0.757 nan 8.240 nan 0.000 0.509 239 D N 0.431 121.033 120.400 0.337 0.000 2.503 239 D HA 0.317 4.957 4.640 -0.000 0.000 0.218 239 D C 0.507 176.945 176.300 0.230 0.000 1.183 239 D CA -0.212 54.019 54.000 0.384 0.000 0.827 239 D CB 0.376 41.406 40.800 0.383 0.000 1.034 239 D HN 0.744 nan 8.370 nan 0.000 0.510 240 G N -0.257 108.644 108.800 0.168 0.000 2.623 240 G HA2 0.370 4.330 3.960 -0.000 0.000 0.290 240 G HA3 0.370 4.330 3.960 -0.000 0.000 0.290 240 G C -1.267 173.650 174.900 0.028 0.000 1.437 240 G CA -0.828 44.147 45.100 -0.209 0.000 0.798 240 G HN 0.009 nan 8.290 nan 0.000 0.488 241 E N -0.015 120.140 120.200 -0.074 0.000 2.383 241 E HA 0.454 4.803 4.350 -0.000 0.000 0.264 241 E C 0.728 177.438 176.600 0.184 0.000 1.050 241 E CA -0.107 56.383 56.400 0.150 0.000 0.896 241 E CB 1.384 31.145 29.700 0.103 0.000 0.982 241 E HN 0.698 nan 8.360 nan 0.000 0.424 242 A N 1.678 124.676 122.820 0.298 0.000 2.520 242 A HA 0.026 4.346 4.320 -0.000 0.000 0.235 242 A C 1.018 178.746 177.584 0.239 0.000 1.065 242 A CA 0.330 52.544 52.037 0.294 0.000 0.764 242 A CB 0.017 19.283 19.000 0.444 0.000 1.002 242 A HN 0.755 nan 8.150 nan 0.000 0.502 243 T N -1.579 113.098 114.554 0.205 0.000 3.092 243 T HA 0.253 4.603 4.350 -0.000 0.000 0.258 243 T C 0.057 174.844 174.700 0.146 0.000 1.031 243 T CA 0.348 62.533 62.100 0.143 0.000 0.925 243 T CB -0.397 68.528 68.868 0.096 0.000 1.036 243 T HN 0.805 nan 8.240 nan 0.000 0.544 244 D N 1.063 121.591 120.400 0.212 0.000 2.585 244 D HA 0.627 5.267 4.640 -0.000 0.000 0.254 244 D C -0.585 175.781 176.300 0.109 0.000 1.067 244 D CA -0.658 53.437 54.000 0.159 0.000 1.090 244 D CB 1.671 42.585 40.800 0.190 0.000 1.408 244 D HN 0.261 nan 8.370 nan 0.000 0.554 245 S N -2.361 113.253 115.700 -0.144 0.000 2.685 245 S HA 0.895 5.365 4.470 -0.000 0.000 0.282 245 S C 0.196 174.303 174.600 -0.822 0.000 1.159 245 S CA 0.077 57.922 58.200 -0.591 0.000 0.833 245 S CB 1.810 64.831 63.200 -0.300 0.000 1.151 245 S HN 1.471 nan 8.310 nan 0.000 0.485 246 G N 0.824 108.965 108.800 -1.099 0.000 2.295 246 G HA2 0.208 4.168 3.960 -0.000 0.000 0.155 246 G HA3 0.208 4.168 3.960 -0.000 0.000 0.155 246 G C -1.910 172.749 174.900 -0.401 0.000 1.307 246 G CA -0.156 44.604 45.100 -0.567 0.000 1.140 246 G HN 1.619 nan 8.290 nan 0.000 0.470 247 N N -0.446 118.314 118.700 0.100 0.000 2.494 247 N HA 0.521 5.261 4.740 -0.000 0.000 0.270 247 N C -0.110 175.646 175.510 0.410 0.000 1.285 247 N CA -0.304 52.959 53.050 0.355 0.000 0.812 247 N CB 2.093 40.666 38.487 0.144 0.000 1.557 247 N HN 1.323 nan 8.380 nan 0.000 0.487 248 I N -2.623 118.125 120.570 0.296 0.000 3.654 248 I HA 0.356 4.526 4.170 -0.000 0.000 0.337 248 I C -0.205 175.954 176.117 0.071 0.000 1.568 248 I CA -0.511 60.882 61.300 0.156 0.000 1.115 248 I CB 0.082 38.131 38.000 0.082 0.000 1.300 248 I HN 0.162 nan 8.210 nan 0.000 0.471 249 D N 2.780 123.222 120.400 0.070 0.000 2.182 249 D HA -0.191 4.449 4.640 -0.000 0.000 0.201 249 D C 2.277 178.580 176.300 0.005 0.000 0.986 249 D CA 1.773 55.789 54.000 0.026 0.000 0.847 249 D CB 0.206 41.022 40.800 0.026 0.000 0.942 249 D HN 0.630 nan 8.370 nan 0.000 0.467 250 A N 0.495 123.324 122.820 0.015 0.000 2.131 250 A HA 0.030 4.349 4.320 -0.000 0.000 0.220 250 A C 1.953 179.521 177.584 -0.026 0.000 1.158 250 A CA 1.670 53.707 52.037 -0.001 0.000 0.665 250 A CB -0.143 18.866 19.000 0.015 0.000 0.795 250 A HN 0.222 nan 8.150 nan 0.000 0.460 251 A N -1.140 121.661 122.820 -0.031 0.000 2.535 251 A HA 0.347 4.667 4.320 -0.000 0.000 0.273 251 A C 1.458 178.985 177.584 -0.094 0.000 1.267 251 A CA 0.163 52.160 52.037 -0.067 0.000 0.940 251 A CB -0.067 18.906 19.000 -0.046 0.000 1.101 251 A HN 0.423 nan 8.150 nan 0.000 0.521 252 K N 0.840 121.192 120.400 -0.080 0.000 2.074 252 K HA -0.168 4.151 4.320 -0.000 0.000 0.209 252 K C 0.289 176.813 176.600 -0.127 0.000 1.048 252 K CA 1.611 57.841 56.287 -0.095 0.000 0.926 252 K CB -0.140 32.316 32.500 -0.073 0.000 0.713 252 K HN 0.450 nan 8.250 nan 0.000 0.444 253 D N 0.557 120.877 120.400 -0.133 0.000 2.371 253 D HA 0.002 4.641 4.640 -0.000 0.000 0.234 253 D C 0.403 176.581 176.300 -0.204 0.000 1.049 253 D CA 0.726 54.634 54.000 -0.154 0.000 0.907 253 D CB -0.056 40.655 40.800 -0.147 0.000 0.891 253 D HN 0.246 nan 8.370 nan 0.000 0.531 254 I N 1.176 121.619 120.570 -0.212 0.000 2.404 254 I HA 0.227 4.396 4.170 -0.000 0.000 0.293 254 I C 0.419 176.424 176.117 -0.185 0.000 0.992 254 I CA -0.896 60.261 61.300 -0.238 0.000 1.149 254 I CB 2.216 40.063 38.000 -0.256 0.000 1.315 254 I HN -0.357 nan 8.210 nan 0.000 0.446 255 I N 6.529 127.014 120.570 -0.141 0.000 2.436 255 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 255 I C 0.162 176.233 176.117 -0.077 0.000 1.083 255 I CA 0.078 61.285 61.300 -0.155 0.000 1.372 255 I CB 0.098 38.108 38.000 0.017 0.000 1.408 255 I HN 0.455 nan 8.210 nan 0.000 0.516 256 R N 6.138 126.484 120.500 -0.257 0.000 2.393 256 R HA 0.523 4.862 4.340 -0.000 0.000 0.315 256 R C -1.465 174.800 176.300 -0.058 0.000 0.952 256 R CA -0.658 55.392 56.100 -0.082 0.000 0.842 256 R CB 1.493 31.733 30.300 -0.100 0.000 1.163 256 R HN 0.379 nan 8.270 nan 0.000 0.450 257 Y N 2.190 122.592 120.300 0.170 0.000 2.487 257 Y HA 0.577 5.126 4.550 -0.000 0.000 0.337 257 Y C 0.027 176.020 175.900 0.155 0.000 1.076 257 Y CA -0.994 57.248 58.100 0.236 0.000 1.115 257 Y CB 1.817 40.422 38.460 0.242 0.000 1.235 257 Y HN 0.425 nan 8.280 nan 0.000 0.468 258 I N 3.512 124.253 120.570 0.285 0.000 2.656 258 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 258 I C -1.688 174.494 176.117 0.108 0.000 1.144 258 I CA -0.671 60.737 61.300 0.179 0.000 1.038 258 I CB 1.369 39.457 38.000 0.147 0.000 1.244 258 I HN 0.532 nan 8.210 nan 0.000 0.420 259 I N 6.763 127.372 120.570 0.065 0.000 2.389 259 I HA 0.489 4.659 4.170 -0.000 0.000 0.288 259 I C 0.297 176.339 176.117 -0.126 0.000 0.999 259 I CA -0.547 60.731 61.300 -0.037 0.000 1.129 259 I CB 1.761 39.730 38.000 -0.052 0.000 1.288 259 I HN 0.631 nan 8.210 nan 0.000 0.444 260 G N 7.363 115.985 108.800 -0.297 0.000 2.417 260 G HA2 0.784 4.744 3.960 -0.000 0.000 0.320 260 G HA3 0.784 4.744 3.960 -0.000 0.000 0.320 260 G C -0.765 173.940 174.900 -0.325 0.000 1.204 260 G CA -0.373 44.366 45.100 -0.603 0.000 0.923 260 G HN 0.488 nan 8.290 nan 0.000 0.466 261 I N 1.200 121.729 120.570 -0.069 0.000 2.689 261 I HA 0.801 4.971 4.170 -0.000 0.000 0.299 261 I C 0.628 176.760 176.117 0.024 0.000 1.059 261 I CA -0.524 60.664 61.300 -0.186 0.000 1.055 261 I CB 2.256 39.864 38.000 -0.653 0.000 1.243 261 I HN 0.972 nan 8.210 nan 0.000 0.425 262 G N 3.948 112.714 108.800 -0.057 0.000 2.655 262 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.680 262 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.680 262 G C 0.213 175.195 174.900 0.137 0.000 1.302 262 G CA -0.059 45.099 45.100 0.098 0.000 0.872 262 G HN 0.915 nan 8.290 nan 0.000 0.540 263 K N -0.704 119.733 120.400 0.062 0.000 2.362 263 K HA -0.060 4.259 4.320 -0.000 0.000 0.200 263 K C 1.416 177.938 176.600 -0.130 0.000 1.046 263 K CA 1.639 57.902 56.287 -0.041 0.000 0.952 263 K CB -0.101 32.334 32.500 -0.108 0.000 0.753 263 K HN 0.633 nan 8.250 nan 0.000 0.466 264 H N -0.254 118.770 119.070 -0.077 0.000 2.561 264 H HA -0.001 4.555 4.556 -0.001 0.000 0.278 264 H C 0.034 175.074 175.328 -0.479 0.000 1.014 264 H CA 0.768 56.647 56.048 -0.282 0.000 1.211 264 H CB -0.034 29.490 29.762 -0.396 0.000 1.365 264 H HN 0.240 nan 8.280 nan 0.000 0.594 265 F N 0.370 120.389 119.950 0.115 0.000 2.928 265 F HA 0.134 4.661 4.527 -0.001 0.000 0.337 265 F C 1.785 177.611 175.800 0.044 0.000 1.259 265 F CA -0.387 57.662 58.000 0.082 0.000 1.267 265 F CB 0.761 39.805 39.000 0.074 0.000 0.986 265 F HN -0.064 nan 8.300 nan 0.000 0.507 266 Q N 0.892 120.763 119.800 0.117 0.000 2.049 266 Q HA -0.059 4.280 4.340 -0.000 0.000 0.198 266 Q C 1.391 177.437 176.000 0.077 0.000 0.971 266 Q CA 1.481 57.329 55.803 0.075 0.000 0.833 266 Q CB -0.063 28.687 28.738 0.020 0.000 0.896 266 Q HN 0.380 nan 8.270 nan 0.000 0.434 267 T N -2.043 112.553 114.554 0.071 0.000 2.882 267 T HA 0.236 4.586 4.350 -0.000 0.000 0.287 267 T C 0.700 175.450 174.700 0.085 0.000 1.014 267 T CA -0.524 61.614 62.100 0.062 0.000 1.049 267 T CB 1.000 69.893 68.868 0.043 0.000 1.001 267 T HN 0.205 nan 8.240 nan 0.000 0.525 268 K N 0.449 120.886 120.400 0.061 0.000 2.148 268 K HA -0.092 4.227 4.320 -0.000 0.000 0.204 268 K C 2.161 178.787 176.600 0.043 0.000 1.050 268 K CA 1.348 57.669 56.287 0.057 0.000 0.942 268 K CB -0.083 32.439 32.500 0.037 0.000 0.724 268 K HN 0.618 nan 8.250 nan 0.000 0.446 269 E N 0.423 120.645 120.200 0.037 0.000 2.085 269 E HA -0.182 4.167 4.350 -0.000 0.000 0.194 269 E C 2.047 178.680 176.600 0.055 0.000 0.994 269 E CA 1.808 58.223 56.400 0.025 0.000 0.801 269 E CB -0.304 29.410 29.700 0.025 0.000 0.743 269 E HN 0.327 nan 8.360 nan 0.000 0.453 270 S N 0.202 115.964 115.700 0.104 0.000 2.371 270 S HA -0.195 4.274 4.470 -0.000 0.000 0.224 270 S C 1.988 176.794 174.600 0.343 0.000 1.029 270 S CA 0.920 59.226 58.200 0.176 0.000 0.978 270 S CB -0.303 62.970 63.200 0.122 0.000 0.833 270 S HN 0.207 nan 8.310 nan 0.000 0.466 271 Q N 0.963 120.950 119.800 0.313 0.000 2.084 271 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 271 Q C 2.304 178.354 176.000 0.083 0.000 0.978 271 Q CA 1.566 57.521 55.803 0.253 0.000 0.844 271 Q CB -0.202 28.636 28.738 0.166 0.000 0.898 271 Q HN 0.643 nan 8.270 nan 0.000 0.426 272 E N 0.124 120.253 120.200 -0.119 0.000 2.153 272 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 272 E C 2.142 178.569 176.600 -0.288 0.000 0.988 272 E CA 1.729 57.794 56.400 -0.559 0.000 0.811 272 E CB -0.514 28.954 29.700 -0.385 0.000 0.746 272 E HN 0.545 nan 8.360 nan 0.000 0.466 273 T N -0.464 114.079 114.554 -0.019 0.000 2.946 273 T HA -0.093 4.257 4.350 -0.000 0.000 0.271 273 T C 1.959 176.704 174.700 0.076 0.000 1.104 273 T CA 0.723 62.853 62.100 0.049 0.000 1.114 273 T CB -0.322 68.645 68.868 0.165 0.000 0.867 273 T HN 0.114 nan 8.240 nan 0.000 0.513 274 L N -0.609 120.735 121.223 0.203 0.000 2.446 274 L HA 0.177 4.516 4.340 -0.000 0.000 0.219 274 L C 2.580 179.578 176.870 0.214 0.000 1.116 274 L CA 0.395 55.416 54.840 0.303 0.000 0.844 274 L CB -0.607 41.610 42.059 0.263 0.000 0.970 274 L HN 0.217 nan 8.230 nan 0.000 0.457 275 H N 1.508 120.553 119.070 -0.042 0.000 2.390 275 H HA -0.190 4.365 4.556 -0.000 0.000 0.298 275 H C 2.086 177.328 175.328 -0.144 0.000 1.106 275 H CA 1.433 57.446 56.048 -0.059 0.000 1.297 275 H CB -0.259 29.479 29.762 -0.040 0.000 1.375 275 H HN 0.410 nan 8.280 nan 0.000 0.509 276 K N -0.075 120.218 120.400 -0.179 0.000 2.362 276 K HA -0.076 4.244 4.320 -0.000 0.000 0.200 276 K C 0.928 177.295 176.600 -0.388 0.000 1.046 276 K CA 1.247 57.339 56.287 -0.324 0.000 0.952 276 K CB -0.110 32.131 32.500 -0.431 0.000 0.753 276 K HN 0.148 nan 8.250 nan 0.000 0.466 277 F N 1.717 121.617 119.950 -0.084 0.000 2.446 277 F HA 0.287 4.814 4.527 -0.001 0.000 0.292 277 F C 1.477 177.205 175.800 -0.121 0.000 1.096 277 F CA -0.340 57.568 58.000 -0.154 0.000 1.438 277 F CB -0.282 38.618 39.000 -0.166 0.000 1.107 277 F HN 0.029 nan 8.300 nan 0.000 0.546 278 A N -0.257 122.600 122.820 0.062 0.000 2.252 278 A HA 0.596 4.916 4.320 -0.000 0.000 0.305 278 A C 0.564 178.031 177.584 -0.194 0.000 1.097 278 A CA -0.421 51.593 52.037 -0.038 0.000 0.849 278 A CB 0.122 19.141 19.000 0.032 0.000 1.142 278 A HN 0.078 nan 8.150 nan 0.000 0.499 279 S N -0.270 115.146 115.700 -0.472 0.000 2.624 279 S HA 0.295 4.765 4.470 -0.000 0.000 0.263 279 S C 0.077 174.406 174.600 -0.451 0.000 1.287 279 S CA -0.320 57.445 58.200 -0.726 0.000 0.990 279 S CB 0.393 62.686 63.200 -1.511 0.000 0.950 279 S HN 0.556 nan 8.310 nan 0.000 0.561 280 K N 1.844 122.067 120.400 -0.296 0.000 2.123 280 K HA 0.445 4.765 4.320 -0.000 0.000 0.259 280 K C -2.394 174.314 176.600 0.181 0.000 0.960 280 K CA -1.837 54.440 56.287 -0.017 0.000 0.872 280 K CB 0.626 33.102 32.500 -0.040 0.000 1.079 280 K HN 0.405 nan 8.250 nan 0.000 0.440 281 P HA 0.071 nan 4.420 nan 0.000 0.276 281 P C -0.202 177.153 177.300 0.092 0.000 1.244 281 P CA -0.215 62.944 63.100 0.097 0.000 0.801 281 P CB 1.342 33.069 31.700 0.045 0.000 1.006 282 A N 2.186 124.978 122.820 -0.046 0.000 1.972 282 A HA -0.149 4.170 4.320 -0.000 0.000 0.219 282 A C 2.192 179.680 177.584 -0.160 0.000 1.169 282 A CA 1.975 53.881 52.037 -0.219 0.000 0.635 282 A CB -1.548 17.082 19.000 -0.616 0.000 0.810 282 A HN 0.686 nan 8.150 nan 0.000 0.446 283 S N -0.636 115.009 115.700 -0.092 0.000 2.469 283 S HA -0.154 4.316 4.470 -0.000 0.000 0.238 283 S C 1.631 176.168 174.600 -0.106 0.000 0.998 283 S CA 1.399 59.556 58.200 -0.072 0.000 0.957 283 S CB -0.140 63.036 63.200 -0.040 0.000 0.764 283 S HN 0.752 nan 8.310 nan 0.000 0.514 284 E N -0.323 119.774 120.200 -0.172 0.000 2.290 284 E HA 0.151 4.500 4.350 -0.000 0.000 0.197 284 E C 0.464 176.726 176.600 -0.564 0.000 0.948 284 E CA 0.155 56.324 56.400 -0.385 0.000 0.895 284 E CB 0.120 29.471 29.700 -0.583 0.000 0.865 284 E HN 0.645 nan 8.360 nan 0.000 0.486 285 F N 0.687 120.557 119.950 -0.134 0.000 2.653 285 F HA 0.276 4.803 4.527 -0.000 0.000 0.304 285 F C -0.207 175.555 175.800 -0.064 0.000 1.092 285 F CA -0.283 57.596 58.000 -0.200 0.000 1.279 285 F CB 1.544 40.293 39.000 -0.419 0.000 1.044 285 F HN -0.202 nan 8.300 nan 0.000 0.564 286 V N 1.410 121.340 119.914 0.026 0.000 2.409 286 V HA 0.353 4.472 4.120 -0.000 0.000 0.290 286 V C -0.355 175.733 176.094 -0.010 0.000 1.017 286 V CA -0.894 61.402 62.300 -0.007 0.000 0.841 286 V CB 1.709 33.447 31.823 -0.143 0.000 1.003 286 V HN -0.130 nan 8.190 nan 0.000 0.426 287 K N 4.839 125.242 120.400 0.006 0.000 2.274 287 K HA 0.585 4.904 4.320 -0.000 0.000 0.262 287 K C -1.155 175.397 176.600 -0.080 0.000 0.961 287 K CA -0.650 55.625 56.287 -0.020 0.000 0.833 287 K CB 1.873 34.375 32.500 0.003 0.000 1.102 287 K HN 0.428 nan 8.250 nan 0.000 0.436 288 I N 6.058 126.583 120.570 -0.075 0.000 2.355 288 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 288 I C -0.082 175.988 176.117 -0.080 0.000 0.999 288 I CA -0.719 60.517 61.300 -0.106 0.000 1.163 288 I CB 0.942 38.912 38.000 -0.050 0.000 1.316 288 I HN 0.344 nan 8.210 nan 0.000 0.454 289 L N 5.860 127.014 121.223 -0.115 0.000 2.313 289 L HA 0.357 4.697 4.340 -0.000 0.000 0.283 289 L C 1.192 178.011 176.870 -0.085 0.000 1.013 289 L CA -0.662 54.113 54.840 -0.108 0.000 0.816 289 L CB 1.848 43.801 42.059 -0.176 0.000 1.236 289 L HN 0.526 nan 8.230 nan 0.000 0.419 290 D N 0.290 120.667 120.400 -0.040 0.000 2.317 290 D HA -0.048 4.591 4.640 -0.000 0.000 0.211 290 D C 0.533 176.822 176.300 -0.019 0.000 0.966 290 D CA 0.517 54.513 54.000 -0.006 0.000 0.876 290 D CB 0.170 40.980 40.800 0.016 0.000 0.927 290 D HN 0.561 nan 8.370 nan 0.000 0.519 291 T N -4.389 110.133 114.554 -0.054 0.000 2.868 291 T HA 0.412 4.762 4.350 -0.000 0.000 0.306 291 T C 0.278 174.930 174.700 -0.080 0.000 1.224 291 T CA -0.855 61.240 62.100 -0.008 0.000 1.012 291 T CB 0.553 69.460 68.868 0.065 0.000 1.221 291 T HN -0.203 nan 8.240 nan 0.000 0.499 292 F N 0.596 120.555 119.950 0.014 0.000 2.365 292 F HA 0.104 4.631 4.527 -0.001 0.000 0.300 292 F C 2.303 178.089 175.800 -0.024 0.000 1.090 292 F CA 0.800 58.793 58.000 -0.012 0.000 1.408 292 F CB -0.482 38.518 39.000 0.000 0.000 1.060 292 F HN 0.600 nan 8.300 nan 0.000 0.534 293 E N 0.233 120.527 120.200 0.158 0.000 2.204 293 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 293 E C 1.859 178.490 176.600 0.051 0.000 0.990 293 E CA 0.746 57.202 56.400 0.093 0.000 0.821 293 E CB -0.219 29.528 29.700 0.078 0.000 0.750 293 E HN 0.075 nan 8.360 nan 0.000 0.477 294 K N 0.173 120.582 120.400 0.015 0.000 2.515 294 K HA -0.017 4.302 4.320 -0.000 0.000 0.196 294 K C 1.802 178.389 176.600 -0.021 0.000 1.038 294 K CA 0.336 56.620 56.287 -0.006 0.000 0.967 294 K CB -0.129 32.351 32.500 -0.034 0.000 0.780 294 K HN 0.266 nan 8.250 nan 0.000 0.483 295 L N 0.810 122.001 121.223 -0.053 0.000 2.131 295 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 295 L C 2.109 179.062 176.870 0.138 0.000 1.092 295 L CA 1.425 56.191 54.840 -0.124 0.000 0.759 295 L CB -0.216 41.717 42.059 -0.210 0.000 0.903 295 L HN 0.179 nan 8.230 nan 0.000 0.435 296 K N -0.466 120.021 120.400 0.145 0.000 2.057 296 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 296 K C 1.636 178.361 176.600 0.209 0.000 1.050 296 K CA 1.328 57.739 56.287 0.207 0.000 0.935 296 K CB -0.166 32.413 32.500 0.130 0.000 0.715 296 K HN 0.221 nan 8.250 nan 0.000 0.439 297 D N 1.064 121.539 120.400 0.126 0.000 2.144 297 D HA -0.135 4.504 4.640 -0.000 0.000 0.199 297 D C 1.808 178.178 176.300 0.116 0.000 0.984 297 D CA 0.731 54.786 54.000 0.093 0.000 0.834 297 D CB -0.124 40.706 40.800 0.051 0.000 0.955 297 D HN 0.014 nan 8.370 nan 0.000 0.465 298 L N -0.027 121.287 121.223 0.151 0.000 2.056 298 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 298 L C 2.004 179.068 176.870 0.323 0.000 1.078 298 L CA 1.297 56.253 54.840 0.193 0.000 0.749 298 L CB -0.698 41.445 42.059 0.140 0.000 0.901 298 L HN -0.088 nan 8.230 nan 0.000 0.433 299 F N 0.117 120.227 119.950 0.268 0.000 2.134 299 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 299 F C 2.275 178.101 175.800 0.043 0.000 1.097 299 F CA 2.053 60.138 58.000 0.142 0.000 1.264 299 F CB -0.865 38.186 39.000 0.085 0.000 1.001 299 F HN 0.090 nan 8.300 nan 0.000 0.479 300 T N -0.282 114.272 114.554 0.001 0.000 2.777 300 T HA -0.222 4.128 4.350 -0.000 0.000 0.266 300 T C 1.869 176.497 174.700 -0.121 0.000 1.040 300 T CA 1.570 63.591 62.100 -0.132 0.000 1.141 300 T CB -0.358 68.496 68.868 -0.022 0.000 0.868 300 T HN 0.476 nan 8.240 nan 0.000 0.444 301 E N 0.601 120.781 120.200 -0.033 0.000 2.150 301 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 301 E C 2.207 178.783 176.600 -0.040 0.000 0.985 301 E CA 0.520 56.907 56.400 -0.023 0.000 0.814 301 E CB -0.170 29.541 29.700 0.018 0.000 0.752 301 E HN 0.402 nan 8.360 nan 0.000 0.466 302 L N 0.613 121.813 121.223 -0.038 0.000 2.056 302 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 302 L C 2.421 179.212 176.870 -0.132 0.000 1.078 302 L CA 1.444 56.257 54.840 -0.045 0.000 0.749 302 L CB -0.175 41.899 42.059 0.024 0.000 0.901 302 L HN 0.283 nan 8.230 nan 0.000 0.433 303 Q N -0.517 119.119 119.800 -0.273 0.000 2.170 303 Q HA -0.193 4.147 4.340 -0.000 0.000 0.203 303 Q C 1.786 177.652 176.000 -0.224 0.000 0.976 303 Q CA 1.001 56.619 55.803 -0.309 0.000 0.858 303 Q CB 0.085 28.539 28.738 -0.473 0.000 0.907 303 Q HN 0.270 nan 8.270 nan 0.000 0.433 304 K N 0.652 120.948 120.400 -0.173 0.000 2.519 304 K HA -0.086 4.234 4.320 -0.000 0.000 0.196 304 K C 1.044 177.578 176.600 -0.110 0.000 1.041 304 K CA 0.870 57.070 56.287 -0.145 0.000 0.954 304 K CB 0.148 32.603 32.500 -0.075 0.000 0.774 304 K HN 0.148 nan 8.250 nan 0.000 0.480 305 K N 0.364 120.740 120.400 -0.041 0.000 2.372 305 K HA 0.235 4.555 4.320 -0.000 0.000 0.200 305 K C 0.533 177.237 176.600 0.173 0.000 1.022 305 K CA -0.068 56.318 56.287 0.166 0.000 1.125 305 K CB 0.598 33.169 32.500 0.119 0.000 0.855 305 K HN 0.104 nan 8.250 nan 0.000 0.524 306 I N 1.696 122.191 120.570 -0.125 0.000 2.352 306 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 306 I C -0.653 175.310 176.117 -0.258 0.000 1.036 306 I CA -0.426 60.822 61.300 -0.086 0.000 1.336 306 I CB 0.271 38.190 38.000 -0.134 0.000 1.407 306 I HN -0.071 nan 8.210 nan 0.000 0.497 307 Y N 3.994 124.303 120.300 0.015 0.000 2.562 307 Y HA 0.388 4.938 4.550 -0.000 0.000 0.345 307 Y C -0.273 175.645 175.900 0.030 0.000 1.045 307 Y CA -1.029 57.081 58.100 0.016 0.000 1.028 307 Y CB 1.754 40.222 38.460 0.014 0.000 1.297 307 Y HN 0.064 nan 8.280 nan 0.000 0.463 308 V N 5.000 125.027 119.914 0.188 0.000 2.322 308 V HA 0.319 4.439 4.120 -0.000 0.000 0.258 308 V C -0.190 175.971 176.094 0.112 0.000 1.074 308 V CA -0.360 62.012 62.300 0.120 0.000 0.909 308 V CB -0.694 31.176 31.823 0.078 0.000 1.090 308 V HN 0.540 nan 8.190 nan 0.000 0.486 309 I N 1.661 122.289 120.570 0.096 0.000 2.406 309 I HA 0.636 4.806 4.170 -0.000 0.000 0.290 309 I C 0.744 176.884 176.117 0.037 0.000 0.999 309 I CA -0.509 60.825 61.300 0.056 0.000 1.124 309 I CB 1.889 39.910 38.000 0.036 0.000 1.289 309 I HN 0.623 nan 8.210 nan 0.000 0.441 310 E N 4.315 124.529 120.200 0.025 0.000 2.332 310 E HA 0.454 4.803 4.350 -0.000 0.000 0.202 310 E C 0.737 177.340 176.600 0.005 0.000 0.877 310 E CA -0.123 56.287 56.400 0.016 0.000 0.979 310 E CB 0.733 30.443 29.700 0.016 0.000 0.969 310 E HN 0.771 nan 8.360 nan 0.000 0.495 311 G N 0.000 108.802 108.800 0.003 0.000 5.446 311 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 311 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 311 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925