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 3f74_1_A 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 3.958 3.960 -0.004 0.000 0.244 128 G C 0.000 174.833 174.900 -0.112 0.000 0.946 128 G CA 0.000 45.067 45.100 -0.056 0.000 0.502 129 N N -0.667 117.955 118.700 -0.131 0.000 2.530 129 N HA 0.489 5.226 4.740 -0.004 0.000 0.273 129 N C -0.308 175.032 175.510 -0.284 0.000 1.173 129 N CA -0.063 52.869 53.050 -0.196 0.000 0.967 129 N CB 1.935 40.328 38.487 -0.157 0.000 1.109 129 N HN 0.321 nan 8.380 nan 0.000 0.453 130 V N 1.583 121.236 119.914 -0.435 0.000 2.531 130 V HA 0.229 4.347 4.120 -0.004 0.000 0.301 130 V C -0.748 175.086 176.094 -0.434 0.000 1.034 130 V CA -0.872 61.113 62.300 -0.525 0.000 0.865 130 V CB 1.983 33.270 31.823 -0.894 0.000 0.995 130 V HN 0.458 nan 8.190 nan 0.000 0.424 131 D N 4.332 124.546 120.400 -0.310 0.000 2.427 131 D HA 0.504 5.142 4.640 -0.004 0.000 0.226 131 D C -0.607 175.744 176.300 0.085 0.000 1.076 131 D CA 0.070 53.910 54.000 -0.267 0.000 0.849 131 D CB 1.962 42.507 40.800 -0.425 0.000 1.052 131 D HN 0.431 nan 8.370 nan 0.000 0.515 132 L N 2.761 124.036 121.223 0.087 0.000 2.333 132 L HA 0.516 4.854 4.340 -0.004 0.000 0.280 132 L C -1.216 175.678 176.870 0.041 0.000 1.004 132 L CA -0.704 54.180 54.840 0.073 0.000 0.820 132 L CB 1.453 43.510 42.059 -0.003 0.000 1.247 132 L HN 0.023 nan 8.230 nan 0.000 0.416 133 V N 4.907 124.806 119.914 -0.024 0.000 2.417 133 V HA 0.388 4.505 4.120 -0.004 0.000 0.291 133 V C -0.451 175.557 176.094 -0.142 0.000 1.024 133 V CA -0.419 61.778 62.300 -0.171 0.000 0.861 133 V CB 1.405 33.087 31.823 -0.235 0.000 0.985 133 V HN 0.462 nan 8.190 nan 0.000 0.436 134 F N 5.226 125.230 119.950 0.091 0.000 2.420 134 F HA 0.535 5.061 4.527 -0.002 0.000 0.352 134 F C -0.041 175.890 175.800 0.219 0.000 1.108 134 F CA -0.525 57.578 58.000 0.172 0.000 1.162 134 F CB 1.198 40.283 39.000 0.143 0.000 1.118 134 F HN 0.283 nan 8.300 nan 0.000 0.510 135 L N 7.233 128.710 121.223 0.424 0.000 2.318 135 L HA 0.535 4.872 4.340 -0.004 0.000 0.277 135 L C -1.146 176.054 176.870 0.550 0.000 1.008 135 L CA -0.793 54.258 54.840 0.351 0.000 0.846 135 L CB 0.154 42.288 42.059 0.125 0.000 1.220 135 L HN 0.416 nan 8.230 nan 0.000 0.423 136 F N 1.449 121.629 119.950 0.382 0.000 2.482 136 F HA 0.612 5.136 4.527 -0.004 0.000 0.331 136 F C -0.081 175.732 175.800 0.022 0.000 1.115 136 F CA -1.085 57.068 58.000 0.255 0.000 0.955 136 F CB 0.848 39.911 39.000 0.104 0.000 1.136 136 F HN 0.406 nan 8.300 nan 0.000 0.452 137 D N 2.262 122.578 120.400 -0.140 0.000 2.425 137 D HA 0.284 4.922 4.640 -0.004 0.000 0.247 137 D C 0.581 176.787 176.300 -0.158 0.000 1.147 137 D CA 0.155 53.729 54.000 -0.711 0.000 0.879 137 D CB 1.665 42.298 40.800 -0.279 0.000 1.179 137 D HN 0.905 nan 8.370 nan 0.000 0.456 138 G N 1.980 110.632 108.800 -0.246 0.000 3.993 138 G HA2 0.162 4.120 3.960 -0.004 0.000 0.294 138 G HA3 0.162 4.120 3.960 -0.004 0.000 0.294 138 G C 0.439 175.390 174.900 0.085 0.000 1.043 138 G CA 0.040 45.177 45.100 0.062 0.000 0.839 138 G HN 0.516 nan 8.290 nan 0.000 0.516 139 S N -0.201 115.504 115.700 0.009 0.000 2.596 139 S HA 0.208 4.676 4.470 -0.004 0.000 0.260 139 S C 1.834 176.456 174.600 0.036 0.000 1.336 139 S CA 0.100 58.297 58.200 -0.004 0.000 0.993 139 S CB 0.790 63.980 63.200 -0.017 0.000 0.923 139 S HN 0.448 nan 8.310 nan 0.000 0.567 140 M N 0.255 119.816 119.600 -0.065 0.000 2.630 140 M HA 0.067 4.545 4.480 -0.004 0.000 0.254 140 M C 1.750 178.039 176.300 -0.017 0.000 1.092 140 M CA 1.434 56.672 55.300 -0.103 0.000 1.087 140 M CB -0.463 32.066 32.600 -0.119 0.000 1.453 140 M HN 0.599 nan 8.290 nan 0.000 0.509 141 S N 1.154 116.874 115.700 0.033 0.000 2.402 141 S HA 0.141 4.609 4.470 -0.004 0.000 0.229 141 S C 0.845 175.535 174.600 0.149 0.000 1.021 141 S CA 0.211 58.462 58.200 0.084 0.000 0.974 141 S CB -0.299 62.943 63.200 0.071 0.000 0.800 141 S HN 0.577 nan 8.310 nan 0.000 0.484 142 L N 3.169 124.498 121.223 0.177 0.000 2.360 142 L HA 0.243 4.580 4.340 -0.004 0.000 0.276 142 L C 0.222 177.193 176.870 0.169 0.000 1.121 142 L CA -0.627 54.327 54.840 0.190 0.000 0.845 142 L CB 0.740 42.937 42.059 0.230 0.000 1.143 142 L HN 0.286 nan 8.230 nan 0.000 0.452 143 Q N 4.568 124.398 119.800 0.050 0.000 2.312 143 Q HA 0.186 4.524 4.340 -0.004 0.000 0.236 143 Q C -1.567 174.456 176.000 0.038 0.000 0.965 143 Q CA -2.010 53.808 55.803 0.025 0.000 0.894 143 Q CB 0.388 29.111 28.738 -0.026 0.000 1.225 143 Q HN 0.298 nan 8.270 nan 0.000 0.478 144 P HA -0.187 nan 4.420 nan 0.000 0.215 144 P C 0.746 178.070 177.300 0.040 0.000 1.153 144 P CA 1.565 64.717 63.100 0.086 0.000 0.853 144 P CB 0.186 31.918 31.700 0.053 0.000 0.788 145 D N 0.061 120.442 120.400 -0.032 0.000 2.178 145 D HA -0.187 4.451 4.640 -0.004 0.000 0.202 145 D C 1.494 177.690 176.300 -0.174 0.000 0.974 145 D CA 1.231 55.187 54.000 -0.075 0.000 0.841 145 D CB -0.749 40.007 40.800 -0.074 0.000 0.953 145 D HN 0.259 nan 8.370 nan 0.000 0.478 146 E N -0.350 119.661 120.200 -0.316 0.000 2.047 146 E HA -0.095 4.253 4.350 -0.004 0.000 0.191 146 E C 1.929 178.286 176.600 -0.406 0.000 0.987 146 E CA 0.568 56.517 56.400 -0.753 0.000 0.799 146 E CB -0.361 28.636 29.700 -1.171 0.000 0.752 146 E HN 0.234 nan 8.360 nan 0.000 0.449 147 F N 2.094 121.844 119.950 -0.333 0.000 2.126 147 F HA -0.251 4.275 4.527 -0.003 0.000 0.299 147 F C 2.510 178.199 175.800 -0.186 0.000 1.096 147 F CA 1.728 59.563 58.000 -0.275 0.000 1.255 147 F CB -0.033 38.683 39.000 -0.473 0.000 0.997 147 F HN -0.068 nan 8.300 nan 0.000 0.479 148 Q N 0.890 120.639 119.800 -0.085 0.000 2.124 148 Q HA -0.183 4.155 4.340 -0.004 0.000 0.202 148 Q C 2.038 177.940 176.000 -0.163 0.000 0.977 148 Q CA 1.899 57.622 55.803 -0.134 0.000 0.850 148 Q CB -0.268 28.446 28.738 -0.040 0.000 0.901 148 Q HN 0.400 nan 8.270 nan 0.000 0.429 149 K N -0.317 120.007 120.400 -0.125 0.000 2.147 149 K HA -0.083 4.235 4.320 -0.004 0.000 0.205 149 K C 2.006 178.595 176.600 -0.019 0.000 1.049 149 K CA 1.354 57.615 56.287 -0.043 0.000 0.936 149 K CB -0.146 32.357 32.500 0.005 0.000 0.722 149 K HN 0.287 nan 8.250 nan 0.000 0.446 150 I N 1.053 121.565 120.570 -0.097 0.000 2.202 150 I HA -0.288 3.879 4.170 -0.004 0.000 0.242 150 I C 2.133 178.080 176.117 -0.284 0.000 1.091 150 I CA 1.205 62.432 61.300 -0.121 0.000 1.368 150 I CB -0.287 37.618 38.000 -0.158 0.000 1.058 150 I HN 0.118 nan 8.210 nan 0.000 0.410 151 L N 0.276 121.208 121.223 -0.484 0.000 2.046 151 L HA -0.244 4.094 4.340 -0.004 0.000 0.208 151 L C 2.164 178.842 176.870 -0.320 0.000 1.077 151 L CA 1.315 55.843 54.840 -0.520 0.000 0.747 151 L CB -0.776 40.986 42.059 -0.494 0.000 0.896 151 L HN 0.259 nan 8.230 nan 0.000 0.432 152 D N -0.299 119.989 120.400 -0.187 0.000 2.144 152 D HA -0.204 4.434 4.640 -0.004 0.000 0.199 152 D C 1.882 178.161 176.300 -0.034 0.000 0.984 152 D CA 1.086 55.024 54.000 -0.102 0.000 0.834 152 D CB -0.201 40.577 40.800 -0.037 0.000 0.955 152 D HN 0.226 nan 8.370 nan 0.000 0.465 153 F N 1.145 121.027 119.950 -0.112 0.000 2.102 153 F HA -0.154 4.370 4.527 -0.004 0.000 0.298 153 F C 2.295 178.008 175.800 -0.146 0.000 1.105 153 F CA 1.317 59.311 58.000 -0.009 0.000 1.239 153 F CB -0.296 38.681 39.000 -0.039 0.000 0.991 153 F HN -0.170 nan 8.300 nan 0.000 0.474 154 M N 0.294 119.597 119.600 -0.496 0.000 2.108 154 M HA -0.241 4.236 4.480 -0.004 0.000 0.261 154 M C 2.141 177.968 176.300 -0.789 0.000 1.066 154 M CA 1.927 56.615 55.300 -1.021 0.000 1.107 154 M CB -0.496 31.432 32.600 -1.120 0.000 1.356 154 M HN 0.080 nan 8.290 nan 0.000 0.406 155 K N 0.154 120.254 120.400 -0.499 0.000 2.026 155 K HA -0.165 4.153 4.320 -0.004 0.000 0.208 155 K C 1.588 177.966 176.600 -0.369 0.000 1.048 155 K CA 1.443 57.507 56.287 -0.372 0.000 0.929 155 K CB -0.304 32.035 32.500 -0.267 0.000 0.713 155 K HN 0.293 nan 8.250 nan 0.000 0.439 156 D N 0.629 120.811 120.400 -0.365 0.000 2.117 156 D HA -0.131 4.507 4.640 -0.004 0.000 0.197 156 D C 2.027 177.980 176.300 -0.578 0.000 0.987 156 D CA 0.943 54.660 54.000 -0.471 0.000 0.829 156 D CB -0.309 40.202 40.800 -0.482 0.000 0.961 156 D HN -0.072 nan 8.370 nan 0.000 0.460 157 V N 1.052 120.641 119.914 -0.541 0.000 2.332 157 V HA -0.263 3.855 4.120 -0.004 0.000 0.248 157 V C 2.551 178.421 176.094 -0.372 0.000 1.055 157 V CA 1.426 63.486 62.300 -0.400 0.000 1.038 157 V CB -0.400 31.224 31.823 -0.332 0.000 0.651 157 V HN 0.220 nan 8.190 nan 0.000 0.450 158 M N -0.771 118.530 119.600 -0.498 0.000 2.117 158 M HA -0.204 4.274 4.480 -0.004 0.000 0.262 158 M C 2.279 178.424 176.300 -0.258 0.000 1.065 158 M CA 1.857 56.786 55.300 -0.618 0.000 1.114 158 M CB -0.470 31.754 32.600 -0.627 0.000 1.361 158 M HN 0.236 nan 8.290 nan 0.000 0.408 159 K N 0.214 120.470 120.400 -0.240 0.000 2.097 159 K HA -0.132 4.186 4.320 -0.004 0.000 0.206 159 K C 1.895 178.409 176.600 -0.143 0.000 1.049 159 K CA 1.191 57.383 56.287 -0.158 0.000 0.933 159 K CB -0.037 32.349 32.500 -0.191 0.000 0.717 159 K HN 0.312 nan 8.250 nan 0.000 0.442 160 K N 0.375 120.645 120.400 -0.217 0.000 2.186 160 K HA 0.058 4.376 4.320 -0.004 0.000 0.202 160 K C 1.853 178.391 176.600 -0.103 0.000 1.052 160 K CA 0.604 56.780 56.287 -0.185 0.000 0.965 160 K CB 0.223 32.548 32.500 -0.292 0.000 0.746 160 K HN 0.058 nan 8.250 nan 0.000 0.457 161 L N 0.679 121.833 121.223 -0.115 0.000 2.375 161 L HA 0.058 4.396 4.340 -0.004 0.000 0.215 161 L C 0.989 177.879 176.870 0.033 0.000 1.108 161 L CA -0.241 54.520 54.840 -0.131 0.000 0.830 161 L CB 0.089 41.900 42.059 -0.414 0.000 0.959 161 L HN 0.016 nan 8.230 nan 0.000 0.457 162 S N 2.209 117.982 115.700 0.122 0.000 2.931 162 S HA -0.005 4.463 4.470 -0.004 0.000 0.342 162 S C -0.107 174.624 174.600 0.218 0.000 1.220 162 S CA 0.065 58.416 58.200 0.251 0.000 1.045 162 S CB -0.467 62.845 63.200 0.186 0.000 0.758 162 S HN 0.663 nan 8.310 nan 0.000 0.508 163 N N 2.194 121.061 118.700 0.278 0.000 3.501 163 N HA 0.147 4.885 4.740 -0.004 0.000 0.235 163 N C 0.400 176.035 175.510 0.208 0.000 1.442 163 N CA -0.238 52.938 53.050 0.210 0.000 0.872 163 N CB -0.368 38.236 38.487 0.195 0.000 1.414 163 N HN 0.263 nan 8.380 nan 0.000 0.485 164 T N -0.227 114.410 114.554 0.138 0.000 2.737 164 T HA -0.127 4.221 4.350 -0.004 0.000 0.269 164 T C 1.490 176.237 174.700 0.078 0.000 1.040 164 T CA 2.118 64.279 62.100 0.103 0.000 1.142 164 T CB -0.455 68.450 68.868 0.062 0.000 0.861 164 T HN 0.554 nan 8.240 nan 0.000 0.456 165 S N -0.146 115.591 115.700 0.063 0.000 2.368 165 S HA 0.014 4.481 4.470 -0.004 0.000 0.225 165 S C 0.440 174.952 174.600 -0.146 0.000 1.030 165 S CA 0.762 58.931 58.200 -0.052 0.000 0.999 165 S CB -0.276 62.873 63.200 -0.086 0.000 0.844 165 S HN 0.517 nan 8.310 nan 0.000 0.459 166 Y N 1.618 121.872 120.300 -0.076 0.000 2.308 166 Y HA 0.437 4.987 4.550 0.001 0.000 0.329 166 Y C 0.616 176.310 175.900 -0.345 0.000 1.111 166 Y CA -0.306 57.618 58.100 -0.294 0.000 1.179 166 Y CB 0.690 38.934 38.460 -0.360 0.000 1.201 166 Y HN 0.131 nan 8.280 nan 0.000 0.483 167 Q N 2.602 122.174 119.800 -0.380 0.000 2.423 167 Q HA 0.572 4.910 4.340 -0.004 0.000 0.278 167 Q C -1.718 173.961 176.000 -0.535 0.000 1.097 167 Q CA -0.931 54.675 55.803 -0.328 0.000 0.809 167 Q CB 2.681 31.459 28.738 0.066 0.000 1.391 167 Q HN 0.536 nan 8.270 nan 0.000 0.428 168 F N 0.051 119.929 119.950 -0.120 0.000 2.577 168 F HA 0.852 5.378 4.527 -0.001 0.000 0.318 168 F C -0.149 175.693 175.800 0.070 0.000 1.065 168 F CA -0.800 57.225 58.000 0.042 0.000 0.929 168 F CB 2.030 41.009 39.000 -0.035 0.000 1.237 168 F HN 0.587 nan 8.300 nan 0.000 0.468 169 A N 0.886 123.585 122.820 -0.202 0.000 2.527 169 A HA 0.994 5.311 4.320 -0.004 0.000 0.293 169 A C -1.749 175.409 177.584 -0.711 0.000 1.117 169 A CA -0.621 50.946 52.037 -0.783 0.000 0.723 169 A CB 1.623 19.848 19.000 -1.292 0.000 1.313 169 A HN 1.267 nan 8.150 nan 0.000 0.411 170 A N 0.005 122.238 122.820 -0.978 0.000 2.455 170 A HA 0.701 5.019 4.320 -0.004 0.000 0.300 170 A C -1.489 176.031 177.584 -0.108 0.000 1.040 170 A CA -0.424 51.411 52.037 -0.337 0.000 0.697 170 A CB 1.524 20.363 19.000 -0.268 0.000 1.265 170 A HN 1.493 nan 8.150 nan 0.000 0.407 171 V N 2.313 122.282 119.914 0.092 0.000 2.577 171 V HA 0.429 4.547 4.120 -0.004 0.000 0.303 171 V C -0.091 175.869 176.094 -0.222 0.000 1.042 171 V CA -0.490 61.815 62.300 0.009 0.000 0.872 171 V CB 1.664 33.515 31.823 0.046 0.000 0.998 171 V HN 0.985 nan 8.190 nan 0.000 0.423 172 Q N 4.132 123.654 119.800 -0.463 0.000 2.243 172 Q HA 0.612 4.949 4.340 -0.004 0.000 0.252 172 Q C -1.343 174.523 176.000 -0.223 0.000 0.909 172 Q CA -0.508 54.779 55.803 -0.860 0.000 0.922 172 Q CB 1.369 29.694 28.738 -0.687 0.000 1.215 172 Q HN 0.738 nan 8.270 nan 0.000 0.427 173 F N 1.171 120.961 119.950 -0.266 0.000 2.540 173 F HA 0.751 5.276 4.527 -0.004 0.000 0.317 173 F C -0.378 175.424 175.800 0.004 0.000 1.104 173 F CA -0.614 57.383 58.000 -0.005 0.000 0.913 173 F CB 1.947 41.002 39.000 0.091 0.000 1.170 173 F HN 0.504 nan 8.300 nan 0.000 0.450 174 S N 1.561 117.279 115.700 0.029 0.000 4.055 174 S HA 0.212 4.680 4.470 -0.004 0.000 0.180 174 S C 1.112 175.719 174.600 0.013 0.000 1.191 174 S CA 0.642 58.805 58.200 -0.061 0.000 1.195 174 S CB 0.462 63.597 63.200 -0.108 0.000 1.932 174 S HN 0.758 nan 8.310 nan 0.000 0.781 175 T N 2.512 117.020 114.554 -0.077 0.000 2.770 175 T HA 0.152 4.500 4.350 -0.004 0.000 0.263 175 T C 1.020 175.528 174.700 -0.320 0.000 1.039 175 T CA 1.322 63.350 62.100 -0.119 0.000 1.142 175 T CB -0.392 68.411 68.868 -0.108 0.000 0.868 175 T HN 0.678 nan 8.240 nan 0.000 0.435 176 S N 0.089 115.564 115.700 -0.375 0.000 2.747 176 S HA 0.647 5.115 4.470 -0.004 0.000 0.300 176 S C -1.464 172.767 174.600 -0.615 0.000 1.121 176 S CA -0.970 56.852 58.200 -0.631 0.000 0.995 176 S CB 0.782 63.784 63.200 -0.331 0.000 1.113 176 S HN 0.216 nan 8.310 nan 0.000 0.547 177 Y N 0.060 120.218 120.300 -0.237 0.000 2.393 177 Y HA 0.692 5.240 4.550 -0.003 0.000 0.341 177 Y C 0.184 175.819 175.900 -0.441 0.000 0.988 177 Y CA -1.179 56.632 58.100 -0.482 0.000 1.078 177 Y CB 1.493 39.320 38.460 -1.056 0.000 1.203 177 Y HN 0.794 nan 8.280 nan 0.000 0.453 178 K N 1.367 121.664 120.400 -0.172 0.000 2.541 178 K HA 0.433 4.750 4.320 -0.004 0.000 0.250 178 K C -1.207 175.403 176.600 0.017 0.000 0.950 178 K CA -0.483 55.775 56.287 -0.049 0.000 0.805 178 K CB 1.235 33.728 32.500 -0.012 0.000 1.166 178 K HN 0.703 nan 8.250 nan 0.000 0.430 179 T N 4.270 118.907 114.554 0.138 0.000 2.743 179 T HA 0.046 4.394 4.350 -0.004 0.000 0.290 179 T C 0.938 175.701 174.700 0.106 0.000 0.908 179 T CA -0.269 61.909 62.100 0.130 0.000 1.092 179 T CB 0.789 69.751 68.868 0.156 0.000 0.882 179 T HN 0.523 nan 8.240 nan 0.000 0.531 180 E N 2.322 122.581 120.200 0.100 0.000 2.112 180 E HA 0.053 4.401 4.350 -0.004 0.000 0.190 180 E C 0.376 177.157 176.600 0.302 0.000 0.979 180 E CA 0.880 57.404 56.400 0.206 0.000 0.814 180 E CB 0.149 30.035 29.700 0.310 0.000 0.762 180 E HN 0.783 nan 8.360 nan 0.000 0.460 181 F N -1.022 119.002 119.950 0.122 0.000 2.665 181 F HA 0.519 5.044 4.527 -0.005 0.000 0.308 181 F C -0.835 174.992 175.800 0.045 0.000 1.112 181 F CA -1.331 56.733 58.000 0.106 0.000 0.972 181 F CB 1.167 40.244 39.000 0.129 0.000 1.295 181 F HN -0.394 nan 8.300 nan 0.000 0.440 182 D N 1.572 122.089 120.400 0.195 0.000 2.437 182 D HA 0.273 4.911 4.640 -0.004 0.000 0.259 182 D C 0.843 177.231 176.300 0.147 0.000 1.118 182 D CA -0.276 53.726 54.000 0.003 0.000 1.017 182 D CB 1.043 41.892 40.800 0.083 0.000 1.120 182 D HN 0.513 nan 8.370 nan 0.000 0.541 183 F N 0.889 120.951 119.950 0.185 0.000 2.126 183 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 183 F C 2.713 178.690 175.800 0.295 0.000 1.096 183 F CA 1.257 59.400 58.000 0.239 0.000 1.255 183 F CB -0.926 38.139 39.000 0.109 0.000 0.997 183 F HN 0.271 nan 8.300 nan 0.000 0.479 184 S N -0.621 115.310 115.700 0.385 0.000 2.402 184 S HA -0.176 4.291 4.470 -0.004 0.000 0.229 184 S C 1.692 176.467 174.600 0.292 0.000 1.021 184 S CA 1.367 59.737 58.200 0.284 0.000 0.974 184 S CB -0.592 62.728 63.200 0.201 0.000 0.800 184 S HN 0.333 nan 8.310 nan 0.000 0.484 185 D N 0.543 121.157 120.400 0.358 0.000 2.117 185 D HA -0.092 4.546 4.640 -0.004 0.000 0.197 185 D C 1.629 178.189 176.300 0.432 0.000 0.987 185 D CA 1.291 55.544 54.000 0.423 0.000 0.829 185 D CB -0.508 40.565 40.800 0.455 0.000 0.961 185 D HN 0.572 nan 8.370 nan 0.000 0.460 186 Y N 1.967 122.487 120.300 0.368 0.000 2.145 186 Y HA -0.232 4.315 4.550 -0.005 0.000 0.286 186 Y C 2.261 178.311 175.900 0.249 0.000 1.145 186 Y CA 1.122 59.404 58.100 0.303 0.000 1.148 186 Y CB -0.400 38.347 38.460 0.478 0.000 0.981 186 Y HN -0.228 nan 8.280 nan 0.000 0.507 187 V N 1.035 121.071 119.914 0.202 0.000 2.343 187 V HA -0.326 3.792 4.120 -0.004 0.000 0.247 187 V C 2.457 178.525 176.094 -0.043 0.000 1.051 187 V CA 2.341 64.674 62.300 0.055 0.000 1.036 187 V CB -0.739 31.169 31.823 0.142 0.000 0.654 187 V HN 0.379 nan 8.190 nan 0.000 0.451 188 K N -1.348 119.049 120.400 -0.005 0.000 2.002 188 K HA -0.216 4.101 4.320 -0.004 0.000 0.209 188 K C 1.970 178.394 176.600 -0.294 0.000 1.048 188 K CA 2.243 58.434 56.287 -0.161 0.000 0.930 188 K CB -0.194 32.206 32.500 -0.167 0.000 0.714 188 K HN 0.531 nan 8.250 nan 0.000 0.438 189 W N 0.341 121.570 121.300 -0.119 0.000 2.630 189 W HA 0.159 4.816 4.660 -0.005 0.000 0.275 189 W C 0.253 176.641 176.519 -0.218 0.000 1.192 189 W CA -0.329 56.930 57.345 -0.143 0.000 1.410 189 W CB 0.615 29.996 29.460 -0.132 0.000 1.075 189 W HN -0.119 nan 8.180 nan 0.000 0.581 190 K N 1.461 121.763 120.400 -0.164 0.000 3.012 190 K HA -0.246 4.072 4.320 -0.004 0.000 0.259 190 K C -1.052 175.483 176.600 -0.107 0.000 0.989 190 K CA 1.478 57.559 56.287 -0.344 0.000 0.728 190 K CB -1.841 30.502 32.500 -0.261 0.000 1.260 190 K HN 0.276 nan 8.250 nan 0.000 0.480 191 D N -0.876 119.497 120.400 -0.046 0.000 2.336 191 D HA 0.273 4.911 4.640 -0.004 0.000 0.248 191 D C -2.020 174.208 176.300 -0.120 0.000 1.326 191 D CA -2.046 51.932 54.000 -0.036 0.000 0.973 191 D CB 1.564 42.387 40.800 0.039 0.000 1.255 191 D HN -0.212 nan 8.370 nan 0.000 0.558 192 P HA -0.087 nan 4.420 nan 0.000 0.216 192 P C 0.852 178.016 177.300 -0.227 0.000 1.150 192 P CA 0.802 63.782 63.100 -0.200 0.000 0.837 192 P CB 0.503 32.090 31.700 -0.188 0.000 0.786 193 D N -0.593 119.695 120.400 -0.186 0.000 2.104 193 D HA -0.146 4.492 4.640 -0.004 0.000 0.194 193 D C 2.032 178.184 176.300 -0.247 0.000 0.994 193 D CA 1.756 55.642 54.000 -0.189 0.000 0.830 193 D CB -0.797 39.916 40.800 -0.144 0.000 0.959 193 D HN 0.053 nan 8.370 nan 0.000 0.452 194 A N 0.556 123.212 122.820 -0.274 0.000 1.902 194 A HA -0.111 4.207 4.320 -0.004 0.000 0.217 194 A C 2.424 179.682 177.584 -0.543 0.000 1.181 194 A CA 0.908 52.684 52.037 -0.435 0.000 0.623 194 A CB -0.774 17.946 19.000 -0.467 0.000 0.818 194 A HN 0.214 nan 8.150 nan 0.000 0.443 195 L N -1.168 119.764 121.223 -0.484 0.000 2.201 195 L HA -0.044 4.294 4.340 -0.004 0.000 0.212 195 L C 1.634 178.355 176.870 -0.247 0.000 1.105 195 L CA 0.774 55.297 54.840 -0.528 0.000 0.775 195 L CB -0.185 41.321 42.059 -0.922 0.000 0.913 195 L HN 0.321 nan 8.230 nan 0.000 0.440 196 L N -1.128 119.972 121.223 -0.205 0.000 2.769 196 L HA 0.074 4.412 4.340 -0.004 0.000 0.240 196 L C 1.983 178.778 176.870 -0.124 0.000 1.163 196 L CA -0.023 54.775 54.840 -0.070 0.000 0.962 196 L CB 0.016 42.015 42.059 -0.100 0.000 1.258 196 L HN 0.081 nan 8.230 nan 0.000 0.513 197 K N 0.043 120.282 120.400 -0.268 0.000 2.147 197 K HA -0.140 4.178 4.320 -0.004 0.000 0.205 197 K C 1.229 177.643 176.600 -0.310 0.000 1.049 197 K CA 1.383 57.458 56.287 -0.353 0.000 0.936 197 K CB 0.067 32.232 32.500 -0.559 0.000 0.722 197 K HN 0.482 nan 8.250 nan 0.000 0.446 198 H N -0.997 118.062 119.070 -0.019 0.000 2.551 198 H HA 0.132 4.686 4.556 -0.004 0.000 0.271 198 H C -0.352 175.022 175.328 0.077 0.000 0.984 198 H CA -0.645 55.415 56.048 0.019 0.000 1.164 198 H CB 0.647 30.414 29.762 0.008 0.000 1.437 198 H HN -0.134 nan 8.280 nan 0.000 0.550 199 V N 2.175 122.203 119.914 0.190 0.000 2.599 199 V HA -0.051 4.067 4.120 -0.004 0.000 0.300 199 V C 0.429 176.678 176.094 0.259 0.000 1.034 199 V CA 0.306 62.762 62.300 0.260 0.000 1.115 199 V CB 0.727 32.736 31.823 0.311 0.000 0.934 199 V HN 0.297 nan 8.190 nan 0.000 0.485 200 K N 4.267 124.809 120.400 0.238 0.000 2.376 200 K HA 0.324 4.642 4.320 -0.004 0.000 0.257 200 K C -0.132 176.545 176.600 0.128 0.000 0.939 200 K CA -0.729 55.657 56.287 0.163 0.000 0.809 200 K CB 0.852 33.404 32.500 0.087 0.000 1.121 200 K HN 0.905 nan 8.250 nan 0.000 0.425 201 H N 5.226 124.175 119.070 -0.201 0.000 3.046 201 H HA -0.021 4.533 4.556 -0.004 0.000 0.303 201 H C 0.979 176.094 175.328 -0.355 0.000 1.002 201 H CA -0.010 55.625 56.048 -0.688 0.000 1.460 201 H CB 0.709 29.820 29.762 -1.085 0.000 1.493 201 H HN 0.679 nan 8.280 nan 0.000 0.559 202 M N 4.416 123.978 119.600 -0.063 0.000 2.132 202 M HA -0.116 4.362 4.480 -0.004 0.000 0.263 202 M C 1.024 177.189 176.300 -0.224 0.000 1.065 202 M CA 1.084 56.315 55.300 -0.115 0.000 1.122 202 M CB 0.122 32.674 32.600 -0.080 0.000 1.365 202 M HN 0.747 nan 8.290 nan 0.000 0.411 203 L N 0.199 121.211 121.223 -0.351 0.000 3.608 203 L HA -0.263 4.075 4.340 -0.004 0.000 0.422 203 L C -0.120 176.622 176.870 -0.213 0.000 1.260 203 L CA -0.247 54.341 54.840 -0.420 0.000 0.889 203 L CB -2.095 39.663 42.059 -0.503 0.000 1.821 203 L HN 0.316 nan 8.230 nan 0.000 0.884 204 L N -1.874 119.262 121.223 -0.146 0.000 2.845 204 L HA 0.550 4.888 4.340 -0.004 0.000 0.223 204 L C 0.848 177.677 176.870 -0.069 0.000 1.981 204 L CA -0.965 53.815 54.840 -0.101 0.000 2.671 204 L CB 0.204 42.207 42.059 -0.094 0.000 2.610 204 L HN -0.018 nan 8.230 nan 0.000 0.629 205 L N -0.848 120.348 121.223 -0.044 0.000 2.891 205 L HA 0.384 4.721 4.340 -0.004 0.000 0.216 205 L C -0.274 176.612 176.870 0.026 0.000 1.209 205 L CA -0.266 54.570 54.840 -0.006 0.000 0.957 205 L CB 0.650 42.716 42.059 0.011 0.000 1.876 205 L HN 0.420 nan 8.230 nan 0.000 0.532 206 T N 0.106 114.719 114.554 0.100 0.000 3.504 206 T HA 0.220 4.568 4.350 -0.004 0.000 0.286 206 T C -0.321 174.589 174.700 0.350 0.000 1.530 206 T CA -0.458 61.763 62.100 0.202 0.000 1.652 206 T CB -0.390 68.578 68.868 0.166 0.000 0.895 206 T HN 0.272 nan 8.240 nan 0.000 0.674 207 N N 1.900 120.847 118.700 0.410 0.000 3.124 207 N HA 0.113 4.851 4.740 -0.004 0.000 0.284 207 N C 1.278 176.981 175.510 0.322 0.000 1.209 207 N CA -0.042 53.236 53.050 0.380 0.000 1.149 207 N CB 0.784 39.464 38.487 0.321 0.000 1.434 207 N HN 0.375 nan 8.380 nan 0.000 0.529 208 T N -0.461 114.167 114.554 0.123 0.000 2.777 208 T HA -0.064 4.284 4.350 -0.004 0.000 0.266 208 T C 1.567 176.004 174.700 -0.439 0.000 1.040 208 T CA 1.043 62.863 62.100 -0.466 0.000 1.141 208 T CB -0.203 68.246 68.868 -0.699 0.000 0.868 208 T HN 0.332 nan 8.240 nan 0.000 0.444 209 F N 1.692 121.580 119.950 -0.104 0.000 2.069 209 F HA 0.018 4.543 4.527 -0.004 0.000 0.298 209 F C 2.831 178.595 175.800 -0.060 0.000 1.113 209 F CA 1.260 59.281 58.000 0.036 0.000 1.214 209 F CB -0.957 38.142 39.000 0.165 0.000 0.978 209 F HN 0.237 nan 8.300 nan 0.000 0.474 210 G N -0.733 108.190 108.800 0.206 0.000 2.432 210 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.219 210 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.219 210 G C 1.820 176.422 174.900 -0.496 0.000 1.135 210 G CA 0.754 45.909 45.100 0.092 0.000 0.767 210 G HN 0.467 nan 8.290 nan 0.000 0.550 211 A N 0.873 123.225 122.820 -0.780 0.000 1.877 211 A HA 0.036 4.354 4.320 -0.004 0.000 0.216 211 A C 2.381 179.628 177.584 -0.561 0.000 1.186 211 A CA 1.279 52.649 52.037 -1.111 0.000 0.620 211 A CB -0.342 18.025 19.000 -1.056 0.000 0.822 211 A HN 0.371 nan 8.150 nan 0.000 0.443 212 I N 0.041 120.363 120.570 -0.412 0.000 2.179 212 I HA -0.254 3.914 4.170 -0.004 0.000 0.242 212 I C 2.140 178.206 176.117 -0.084 0.000 1.088 212 I CA 1.146 62.318 61.300 -0.213 0.000 1.357 212 I CB -0.476 37.414 38.000 -0.184 0.000 1.051 212 I HN 0.312 nan 8.210 nan 0.000 0.409 213 N N 0.363 119.028 118.700 -0.059 0.000 2.166 213 N HA -0.253 4.485 4.740 -0.004 0.000 0.186 213 N C 1.845 177.360 175.510 0.008 0.000 1.019 213 N CA 1.466 54.519 53.050 0.004 0.000 0.856 213 N CB -0.514 38.001 38.487 0.047 0.000 0.993 213 N HN 0.423 nan 8.380 nan 0.000 0.426 214 Y N 1.965 122.152 120.300 -0.188 0.000 2.145 214 Y HA -0.199 4.348 4.550 -0.004 0.000 0.286 214 Y C 2.293 178.138 175.900 -0.092 0.000 1.145 214 Y CA 1.262 59.271 58.100 -0.153 0.000 1.148 214 Y CB -0.321 37.943 38.460 -0.326 0.000 0.981 214 Y HN -0.214 nan 8.280 nan 0.000 0.507 215 V N 0.605 120.558 119.914 0.065 0.000 2.287 215 V HA -0.379 3.738 4.120 -0.004 0.000 0.248 215 V C 2.700 178.849 176.094 0.091 0.000 1.053 215 V CA 1.976 64.293 62.300 0.028 0.000 1.027 215 V CB -1.636 30.226 31.823 0.065 0.000 0.646 215 V HN 0.598 nan 8.190 nan 0.000 0.447 216 A N 0.440 123.333 122.820 0.120 0.000 1.908 216 A HA -0.240 4.078 4.320 -0.004 0.000 0.218 216 A C 2.440 180.080 177.584 0.093 0.000 1.181 216 A CA 2.787 54.917 52.037 0.154 0.000 0.627 216 A CB -0.792 18.242 19.000 0.057 0.000 0.818 216 A HN 0.666 nan 8.150 nan 0.000 0.445 217 T N -4.418 110.131 114.554 -0.008 0.000 3.040 217 T HA 0.120 4.468 4.350 -0.004 0.000 0.252 217 T C 1.264 175.898 174.700 -0.110 0.000 1.064 217 T CA 0.953 63.029 62.100 -0.040 0.000 1.110 217 T CB 0.119 68.963 68.868 -0.040 0.000 0.921 217 T HN 0.328 nan 8.240 nan 0.000 0.480 218 E N 0.524 120.561 120.200 -0.272 0.000 2.490 218 E HA 0.295 4.643 4.350 -0.004 0.000 0.209 218 E C 1.800 178.219 176.600 -0.302 0.000 0.971 218 E CA 0.225 56.390 56.400 -0.392 0.000 0.988 218 E CB 0.892 30.052 29.700 -0.900 0.000 1.029 218 E HN 0.437 nan 8.360 nan 0.000 0.496 219 V N -0.307 119.464 119.914 -0.240 0.000 3.013 219 V HA 0.112 4.229 4.120 -0.004 0.000 0.238 219 V C 0.518 176.547 176.094 -0.108 0.000 1.161 219 V CA 0.300 62.456 62.300 -0.240 0.000 1.170 219 V CB 0.022 31.616 31.823 -0.382 0.000 0.917 219 V HN 0.016 nan 8.190 nan 0.000 0.478 220 F N 3.137 123.136 119.950 0.081 0.000 2.661 220 F HA 0.409 4.934 4.527 -0.003 0.000 0.356 220 F C 0.814 176.654 175.800 0.067 0.000 1.244 220 F CA 0.135 58.222 58.000 0.144 0.000 1.290 220 F CB -0.556 38.487 39.000 0.071 0.000 1.677 220 F HN -0.024 nan 8.300 nan 0.000 0.649 221 R N 0.873 121.501 120.500 0.213 0.000 2.575 221 R HA 0.169 4.507 4.340 -0.004 0.000 0.293 221 R C 1.011 177.384 176.300 0.122 0.000 0.983 221 R CA -0.707 55.468 56.100 0.127 0.000 0.887 221 R CB 1.889 32.232 30.300 0.072 0.000 1.184 221 R HN 0.388 nan 8.270 nan 0.000 0.445 222 E N 2.347 122.595 120.200 0.080 0.000 2.110 222 E HA -0.210 4.138 4.350 -0.004 0.000 0.193 222 E C 1.013 177.653 176.600 0.066 0.000 0.988 222 E CA 1.479 57.914 56.400 0.059 0.000 0.804 222 E CB 0.436 30.155 29.700 0.032 0.000 0.745 222 E HN 0.549 nan 8.360 nan 0.000 0.458 223 E N 0.306 120.544 120.200 0.063 0.000 2.338 223 E HA -0.173 4.175 4.350 -0.004 0.000 0.197 223 E C 1.616 178.265 176.600 0.082 0.000 1.007 223 E CA 0.685 57.122 56.400 0.061 0.000 0.849 223 E CB -0.132 29.596 29.700 0.047 0.000 0.774 223 E HN 0.420 nan 8.360 nan 0.000 0.506 224 L N -0.139 121.149 121.223 0.108 0.000 2.769 224 L HA 0.341 4.679 4.340 -0.004 0.000 0.240 224 L C 1.117 178.119 176.870 0.219 0.000 1.163 224 L CA 0.266 55.190 54.840 0.139 0.000 0.962 224 L CB 0.306 42.432 42.059 0.113 0.000 1.258 224 L HN 0.325 nan 8.230 nan 0.000 0.513 225 G N 0.067 108.980 108.800 0.190 0.000 2.195 225 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.224 225 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.224 225 G C 0.454 175.418 174.900 0.108 0.000 0.990 225 G CA -0.121 45.098 45.100 0.197 0.000 0.639 225 G HN 0.436 nan 8.290 nan 0.000 0.514 226 A N 0.383 123.261 122.820 0.097 0.000 2.462 226 A HA 0.659 4.976 4.320 -0.004 0.000 0.243 226 A C 0.690 178.205 177.584 -0.114 0.000 1.076 226 A CA 0.399 52.344 52.037 -0.153 0.000 0.773 226 A CB 0.192 19.236 19.000 0.073 0.000 1.010 226 A HN 0.510 nan 8.150 nan 0.000 0.493 227 R N 2.773 123.156 120.500 -0.195 0.000 2.255 227 R HA 0.310 4.648 4.340 -0.004 0.000 0.326 227 R C -2.036 174.203 176.300 -0.102 0.000 0.986 227 R CA -1.641 54.384 56.100 -0.125 0.000 0.847 227 R CB 1.085 31.297 30.300 -0.146 0.000 1.111 227 R HN 0.467 nan 8.270 nan 0.000 0.452 228 P HA -0.203 nan 4.420 nan 0.000 0.217 228 P C 0.412 177.666 177.300 -0.075 0.000 1.148 228 P CA 1.277 64.341 63.100 -0.061 0.000 0.828 228 P CB 0.224 31.899 31.700 -0.041 0.000 0.783 229 D N -1.341 119.012 120.400 -0.078 0.000 2.355 229 D HA 0.079 4.716 4.640 -0.004 0.000 0.218 229 D C 0.580 176.819 176.300 -0.102 0.000 1.004 229 D CA -0.020 53.933 54.000 -0.078 0.000 0.880 229 D CB -0.722 40.040 40.800 -0.063 0.000 0.911 229 D HN 0.041 nan 8.370 nan 0.000 0.528 230 A N 0.074 122.814 122.820 -0.132 0.000 2.340 230 A HA 0.501 4.818 4.320 -0.004 0.000 0.268 230 A C 0.374 177.850 177.584 -0.180 0.000 1.100 230 A CA -0.489 51.446 52.037 -0.170 0.000 0.803 230 A CB 0.316 19.184 19.000 -0.219 0.000 1.043 230 A HN 0.117 nan 8.150 nan 0.000 0.488 231 T N 2.743 117.179 114.554 -0.197 0.000 2.870 231 T HA 0.197 4.545 4.350 -0.004 0.000 0.300 231 T C 0.121 174.660 174.700 -0.268 0.000 0.989 231 T CA 0.320 62.292 62.100 -0.214 0.000 1.139 231 T CB 0.057 68.807 68.868 -0.197 0.000 0.920 231 T HN 0.515 nan 8.240 nan 0.000 0.537 232 K N 2.640 122.861 120.400 -0.298 0.000 2.258 232 K HA 0.529 4.847 4.320 -0.004 0.000 0.284 232 K C -0.802 175.654 176.600 -0.240 0.000 1.051 232 K CA -0.557 55.503 56.287 -0.378 0.000 0.923 232 K CB 1.080 33.043 32.500 -0.896 0.000 1.046 232 K HN 0.281 nan 8.250 nan 0.000 0.474 233 V N 4.751 124.650 119.914 -0.025 0.000 2.709 233 V HA 0.414 4.532 4.120 -0.004 0.000 0.308 233 V C -0.612 175.607 176.094 0.208 0.000 1.062 233 V CA -0.954 61.362 62.300 0.028 0.000 0.901 233 V CB 1.902 33.651 31.823 -0.124 0.000 1.003 233 V HN 0.655 nan 8.190 nan 0.000 0.425 234 L N 4.958 126.300 121.223 0.198 0.000 2.362 234 L HA 0.635 4.973 4.340 -0.004 0.000 0.275 234 L C -1.012 176.005 176.870 0.244 0.000 0.998 234 L CA -0.510 54.450 54.840 0.200 0.000 0.820 234 L CB 1.902 44.058 42.059 0.163 0.000 1.270 234 L HN 0.545 nan 8.230 nan 0.000 0.415 235 I N 5.436 126.135 120.570 0.215 0.000 2.390 235 I HA 0.357 4.525 4.170 -0.004 0.000 0.283 235 I C -0.457 175.848 176.117 0.312 0.000 1.016 235 I CA -0.380 61.106 61.300 0.309 0.000 1.151 235 I CB 1.509 39.715 38.000 0.344 0.000 1.293 235 I HN 0.422 nan 8.210 nan 0.000 0.458 236 I N 7.238 127.964 120.570 0.260 0.000 2.331 236 I HA 0.410 4.578 4.170 -0.004 0.000 0.292 236 I C -0.220 176.049 176.117 0.254 0.000 0.998 236 I CA -0.350 61.081 61.300 0.218 0.000 1.267 236 I CB 1.282 39.325 38.000 0.072 0.000 1.386 236 I HN 0.376 nan 8.210 nan 0.000 0.476 237 I N 5.317 126.086 120.570 0.332 0.000 2.418 237 I HA 0.434 4.601 4.170 -0.004 0.000 0.287 237 I C -0.176 176.127 176.117 0.310 0.000 1.008 237 I CA -0.235 61.227 61.300 0.271 0.000 1.104 237 I CB 2.013 40.176 38.000 0.272 0.000 1.264 237 I HN 0.498 nan 8.210 nan 0.000 0.438 238 T N 2.803 117.509 114.554 0.253 0.000 2.900 238 T HA 0.251 4.599 4.350 -0.004 0.000 0.303 238 T C -0.453 174.472 174.700 0.375 0.000 1.142 238 T CA -0.520 61.772 62.100 0.320 0.000 1.007 238 T CB 1.548 70.653 68.868 0.395 0.000 1.156 238 T HN 0.766 nan 8.240 nan 0.000 0.490 239 D N 1.245 121.880 120.400 0.391 0.000 2.440 239 D HA 0.363 5.000 4.640 -0.004 0.000 0.216 239 D C 0.568 177.047 176.300 0.297 0.000 1.150 239 D CA -0.188 54.072 54.000 0.434 0.000 0.832 239 D CB 0.289 41.353 40.800 0.440 0.000 0.992 239 D HN 0.767 nan 8.370 nan 0.000 0.502 240 G N -0.511 108.448 108.800 0.265 0.000 2.550 240 G HA2 0.331 4.289 3.960 -0.004 0.000 0.293 240 G HA3 0.331 4.289 3.960 -0.004 0.000 0.293 240 G C -1.325 173.676 174.900 0.169 0.000 1.402 240 G CA -0.870 44.195 45.100 -0.057 0.000 0.784 240 G HN 0.019 nan 8.290 nan 0.000 0.482 241 E N -0.167 120.062 120.200 0.048 0.000 2.390 241 E HA 0.458 4.806 4.350 -0.004 0.000 0.261 241 E C 0.684 177.418 176.600 0.222 0.000 1.076 241 E CA -0.043 56.482 56.400 0.208 0.000 0.905 241 E CB 1.313 31.095 29.700 0.136 0.000 0.984 241 E HN 0.700 nan 8.360 nan 0.000 0.427 242 A N 1.525 124.533 122.820 0.313 0.000 2.498 242 A HA 0.040 4.358 4.320 -0.004 0.000 0.239 242 A C 1.016 178.762 177.584 0.270 0.000 1.068 242 A CA 0.173 52.404 52.037 0.323 0.000 0.766 242 A CB 0.028 19.319 19.000 0.486 0.000 1.003 242 A HN 0.745 nan 8.150 nan 0.000 0.497 243 T N -1.311 113.383 114.554 0.233 0.000 3.069 243 T HA 0.214 4.562 4.350 -0.004 0.000 0.252 243 T C 0.167 174.966 174.700 0.166 0.000 1.053 243 T CA 0.410 62.608 62.100 0.164 0.000 0.964 243 T CB -0.420 68.515 68.868 0.112 0.000 1.005 243 T HN 0.790 nan 8.240 nan 0.000 0.532 244 D N 1.312 121.860 120.400 0.247 0.000 2.689 244 D HA 0.677 5.315 4.640 -0.004 0.000 0.255 244 D C -0.070 176.292 176.300 0.104 0.000 1.113 244 D CA -0.664 53.443 54.000 0.178 0.000 1.115 244 D CB 1.374 42.298 40.800 0.206 0.000 1.334 244 D HN 0.292 nan 8.370 nan 0.000 0.621 245 S N -2.953 112.605 115.700 -0.238 0.000 2.880 245 S HA 0.860 5.328 4.470 -0.004 0.000 0.308 245 S C 0.486 174.457 174.600 -1.049 0.000 1.195 245 S CA -0.099 57.564 58.200 -0.896 0.000 0.866 245 S CB 1.246 64.195 63.200 -0.417 0.000 1.254 245 S HN 1.624 nan 8.310 nan 0.000 0.571 246 G N 1.000 109.256 108.800 -0.907 0.000 2.395 246 G HA2 0.187 4.145 3.960 -0.004 0.000 0.201 246 G HA3 0.187 4.145 3.960 -0.004 0.000 0.201 246 G C -1.102 173.661 174.900 -0.227 0.000 1.206 246 G CA 0.121 44.974 45.100 -0.412 0.000 1.210 246 G HN 1.879 nan 8.290 nan 0.000 0.557 247 N N -1.118 117.632 118.700 0.085 0.000 2.610 247 N HA 0.647 5.385 4.740 -0.004 0.000 0.264 247 N C -0.047 175.644 175.510 0.303 0.000 1.348 247 N CA -0.412 52.787 53.050 0.249 0.000 0.819 247 N CB 1.476 40.027 38.487 0.108 0.000 1.521 247 N HN 1.458 nan 8.380 nan 0.000 0.497 248 I N -3.535 117.176 120.570 0.236 0.000 3.531 248 I HA 0.492 4.660 4.170 -0.004 0.000 0.341 248 I C -0.427 175.731 176.117 0.068 0.000 1.550 248 I CA -0.507 60.882 61.300 0.148 0.000 1.087 248 I CB 0.262 38.342 38.000 0.133 0.000 1.408 248 I HN 0.262 nan 8.210 nan 0.000 0.484 249 D N 2.715 123.150 120.400 0.059 0.000 2.182 249 D HA -0.186 4.452 4.640 -0.004 0.000 0.201 249 D C 2.282 178.586 176.300 0.007 0.000 0.986 249 D CA 1.769 55.782 54.000 0.023 0.000 0.847 249 D CB 0.180 40.993 40.800 0.021 0.000 0.942 249 D HN 0.625 nan 8.370 nan 0.000 0.467 250 A N 0.529 123.360 122.820 0.018 0.000 2.070 250 A HA 0.045 4.363 4.320 -0.004 0.000 0.220 250 A C 2.038 179.615 177.584 -0.012 0.000 1.159 250 A CA 1.634 53.674 52.037 0.005 0.000 0.656 250 A CB -0.200 18.811 19.000 0.018 0.000 0.800 250 A HN 0.221 nan 8.150 nan 0.000 0.453 251 A N 0.008 122.821 122.820 -0.013 0.000 2.423 251 A HA 0.259 4.577 4.320 -0.004 0.000 0.246 251 A C 1.651 179.191 177.584 -0.072 0.000 1.278 251 A CA 0.574 52.589 52.037 -0.036 0.000 0.903 251 A CB -0.362 18.630 19.000 -0.014 0.000 0.997 251 A HN 0.657 nan 8.150 nan 0.000 0.510 252 K N -0.078 120.282 120.400 -0.065 0.000 2.103 252 K HA -0.168 4.150 4.320 -0.004 0.000 0.207 252 K C 0.151 176.683 176.600 -0.113 0.000 1.048 252 K CA 1.763 58.001 56.287 -0.081 0.000 0.930 252 K CB -0.254 32.210 32.500 -0.060 0.000 0.716 252 K HN 0.161 nan 8.250 nan 0.000 0.444 253 D N 0.765 121.091 120.400 -0.124 0.000 2.349 253 D HA 0.136 4.774 4.640 -0.004 0.000 0.224 253 D C 0.300 176.479 176.300 -0.202 0.000 1.029 253 D CA 0.364 54.275 54.000 -0.148 0.000 0.879 253 D CB 0.038 40.752 40.800 -0.143 0.000 0.906 253 D HN 0.300 nan 8.370 nan 0.000 0.528 254 I N 1.186 121.628 120.570 -0.213 0.000 2.385 254 I HA 0.185 4.353 4.170 -0.004 0.000 0.294 254 I C 0.535 176.533 176.117 -0.198 0.000 0.988 254 I CA -0.766 60.386 61.300 -0.247 0.000 1.265 254 I CB 1.824 39.690 38.000 -0.224 0.000 1.388 254 I HN -0.342 nan 8.210 nan 0.000 0.480 255 I N 6.531 127.000 120.570 -0.169 0.000 2.436 255 I HA 0.158 4.326 4.170 -0.004 0.000 0.289 255 I C 0.193 176.230 176.117 -0.133 0.000 1.083 255 I CA 0.111 61.310 61.300 -0.169 0.000 1.372 255 I CB -0.006 38.011 38.000 0.029 0.000 1.408 255 I HN 0.465 nan 8.210 nan 0.000 0.516 256 R N 6.042 126.344 120.500 -0.330 0.000 2.360 256 R HA 0.452 4.789 4.340 -0.004 0.000 0.318 256 R C -1.398 174.793 176.300 -0.181 0.000 0.950 256 R CA -0.665 55.338 56.100 -0.161 0.000 0.837 256 R CB 1.338 31.553 30.300 -0.142 0.000 1.165 256 R HN 0.396 nan 8.270 nan 0.000 0.458 257 Y N 2.632 123.056 120.300 0.206 0.000 2.334 257 Y HA 0.462 5.008 4.550 -0.006 0.000 0.328 257 Y C 0.263 176.264 175.900 0.169 0.000 1.130 257 Y CA -0.683 57.580 58.100 0.271 0.000 1.163 257 Y CB 1.379 40.012 38.460 0.289 0.000 1.207 257 Y HN 0.430 nan 8.280 nan 0.000 0.471 258 I N 4.298 125.037 120.570 0.281 0.000 2.582 258 I HA 0.501 4.668 4.170 -0.004 0.000 0.292 258 I C -1.479 174.709 176.117 0.119 0.000 1.066 258 I CA -0.738 60.667 61.300 0.175 0.000 1.053 258 I CB 1.186 39.263 38.000 0.129 0.000 1.241 258 I HN 0.523 nan 8.210 nan 0.000 0.421 259 I N 7.196 127.810 120.570 0.074 0.000 2.382 259 I HA 0.413 4.581 4.170 -0.004 0.000 0.285 259 I C 0.362 176.422 176.117 -0.095 0.000 1.007 259 I CA -0.492 60.792 61.300 -0.026 0.000 1.142 259 I CB 1.556 39.527 38.000 -0.049 0.000 1.289 259 I HN 0.635 nan 8.210 nan 0.000 0.453 260 G N 7.630 116.281 108.800 -0.248 0.000 2.335 260 G HA2 0.720 4.678 3.960 -0.004 0.000 0.314 260 G HA3 0.720 4.678 3.960 -0.004 0.000 0.314 260 G C -0.599 174.171 174.900 -0.218 0.000 1.129 260 G CA -0.349 44.467 45.100 -0.474 0.000 0.912 260 G HN 0.511 nan 8.290 nan 0.000 0.443 261 I N 2.187 122.761 120.570 0.006 0.000 2.433 261 I HA 0.704 4.872 4.170 -0.004 0.000 0.292 261 I C 0.759 176.840 176.117 -0.060 0.000 1.001 261 I CA -0.231 60.937 61.300 -0.221 0.000 1.119 261 I CB 1.748 39.297 38.000 -0.751 0.000 1.289 261 I HN 0.921 nan 8.210 nan 0.000 0.438 262 G N 5.380 114.128 108.800 -0.087 0.000 2.582 262 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.222 262 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.222 262 G C 0.307 175.197 174.900 -0.017 0.000 1.311 262 G CA -0.554 44.516 45.100 -0.051 0.000 0.915 262 G HN 0.571 nan 8.290 nan 0.000 0.528 263 K N -0.074 120.240 120.400 -0.143 0.000 2.283 263 K HA -0.068 4.250 4.320 -0.004 0.000 0.202 263 K C 1.744 178.205 176.600 -0.232 0.000 1.048 263 K CA 1.376 57.547 56.287 -0.194 0.000 0.948 263 K CB -0.173 32.172 32.500 -0.259 0.000 0.742 263 K HN 0.584 nan 8.250 nan 0.000 0.458 264 H N -1.072 117.924 119.070 -0.123 0.000 2.556 264 H HA 0.007 4.561 4.556 -0.004 0.000 0.268 264 H C 0.387 175.407 175.328 -0.513 0.000 0.996 264 H CA 0.550 56.406 56.048 -0.321 0.000 1.157 264 H CB -0.051 29.464 29.762 -0.412 0.000 1.355 264 H HN 0.073 nan 8.280 nan 0.000 0.597 265 F N 1.058 121.062 119.950 0.089 0.000 2.855 265 F HA 0.140 4.665 4.527 -0.003 0.000 0.317 265 F C 1.910 177.730 175.800 0.032 0.000 1.169 265 F CA -0.459 57.579 58.000 0.063 0.000 1.299 265 F CB 0.306 39.336 39.000 0.050 0.000 0.962 265 F HN 0.150 nan 8.300 nan 0.000 0.506 266 Q N -0.308 119.567 119.800 0.126 0.000 2.311 266 Q HA -0.005 4.332 4.340 -0.004 0.000 0.203 266 Q C 0.678 176.726 176.000 0.080 0.000 0.954 266 Q CA 1.018 56.871 55.803 0.083 0.000 0.885 266 Q CB -0.440 28.322 28.738 0.038 0.000 0.963 266 Q HN 0.345 nan 8.270 nan 0.000 0.471 267 T N -1.344 113.263 114.554 0.088 0.000 2.907 267 T HA 0.255 4.603 4.350 -0.004 0.000 0.284 267 T C 0.847 175.597 174.700 0.083 0.000 1.004 267 T CA -0.536 61.607 62.100 0.071 0.000 1.063 267 T CB 1.915 70.816 68.868 0.056 0.000 0.992 267 T HN 0.352 nan 8.240 nan 0.000 0.483 268 K N 1.351 121.784 120.400 0.055 0.000 2.103 268 K HA -0.199 4.119 4.320 -0.004 0.000 0.207 268 K C 1.428 178.046 176.600 0.030 0.000 1.048 268 K CA 1.632 57.944 56.287 0.042 0.000 0.930 268 K CB -0.271 32.244 32.500 0.024 0.000 0.716 268 K HN 0.614 nan 8.250 nan 0.000 0.444 269 E N 1.656 121.875 120.200 0.033 0.000 2.077 269 E HA -0.166 4.182 4.350 -0.004 0.000 0.193 269 E C 2.285 178.920 176.600 0.059 0.000 0.989 269 E CA 1.940 58.354 56.400 0.024 0.000 0.800 269 E CB -0.203 29.512 29.700 0.025 0.000 0.746 269 E HN 0.591 nan 8.360 nan 0.000 0.452 270 S N 0.554 116.322 115.700 0.114 0.000 2.382 270 S HA -0.251 4.217 4.470 -0.004 0.000 0.228 270 S C 1.991 176.800 174.600 0.349 0.000 1.027 270 S CA 1.082 59.412 58.200 0.217 0.000 0.991 270 S CB -0.351 62.964 63.200 0.192 0.000 0.823 270 S HN 0.219 nan 8.310 nan 0.000 0.469 271 Q N 1.006 120.959 119.800 0.255 0.000 2.084 271 Q HA -0.094 4.243 4.340 -0.004 0.000 0.202 271 Q C 2.248 178.248 176.000 -0.000 0.000 0.978 271 Q CA 1.639 57.526 55.803 0.141 0.000 0.844 271 Q CB -0.259 28.538 28.738 0.098 0.000 0.898 271 Q HN 0.716 nan 8.270 nan 0.000 0.426 272 E N -0.124 119.992 120.200 -0.139 0.000 2.268 272 E HA -0.139 4.209 4.350 -0.004 0.000 0.195 272 E C 2.012 178.446 176.600 -0.278 0.000 0.995 272 E CA 1.386 57.493 56.400 -0.488 0.000 0.836 272 E CB 0.020 29.493 29.700 -0.378 0.000 0.763 272 E HN 0.466 nan 8.360 nan 0.000 0.491 273 T N -0.892 113.636 114.554 -0.043 0.000 2.929 273 T HA -0.089 4.259 4.350 -0.004 0.000 0.271 273 T C 1.775 176.477 174.700 0.003 0.000 1.085 273 T CA 0.637 62.745 62.100 0.013 0.000 1.125 273 T CB -0.176 68.779 68.868 0.146 0.000 0.874 273 T HN 0.108 nan 8.240 nan 0.000 0.494 274 L N -0.359 120.930 121.223 0.110 0.000 2.418 274 L HA 0.124 4.462 4.340 -0.004 0.000 0.218 274 L C 2.711 179.679 176.870 0.163 0.000 1.125 274 L CA 0.737 55.703 54.840 0.210 0.000 0.835 274 L CB -0.691 41.455 42.059 0.144 0.000 0.953 274 L HN 0.429 nan 8.230 nan 0.000 0.454 275 H N 1.225 120.252 119.070 -0.072 0.000 2.387 275 H HA -0.183 4.371 4.556 -0.003 0.000 0.299 275 H C 2.084 177.320 175.328 -0.154 0.000 1.099 275 H CA 1.440 57.443 56.048 -0.075 0.000 1.315 275 H CB 0.102 29.832 29.762 -0.053 0.000 1.380 275 H HN 0.413 nan 8.280 nan 0.000 0.513 276 K N 0.721 121.013 120.400 -0.181 0.000 2.280 276 K HA -0.120 4.198 4.320 -0.004 0.000 0.202 276 K C 1.095 177.482 176.600 -0.355 0.000 1.047 276 K CA 1.442 57.539 56.287 -0.316 0.000 0.942 276 K CB -0.140 32.096 32.500 -0.440 0.000 0.739 276 K HN 0.164 nan 8.250 nan 0.000 0.457 277 F N 1.552 121.437 119.950 -0.109 0.000 2.569 277 F HA 0.282 4.806 4.527 -0.005 0.000 0.295 277 F C 1.357 177.077 175.800 -0.134 0.000 1.115 277 F CA -0.243 57.660 58.000 -0.162 0.000 1.450 277 F CB -0.066 38.825 39.000 -0.183 0.000 1.107 277 F HN 0.055 nan 8.300 nan 0.000 0.563 278 A N -0.545 122.293 122.820 0.030 0.000 2.299 278 A HA 0.638 4.956 4.320 -0.004 0.000 0.332 278 A C 0.477 177.921 177.584 -0.234 0.000 1.131 278 A CA -0.491 51.502 52.037 -0.074 0.000 0.844 278 A CB 0.352 19.351 19.000 -0.002 0.000 1.251 278 A HN 0.027 nan 8.150 nan 0.000 0.486 279 S N -0.055 115.320 115.700 -0.543 0.000 2.596 279 S HA 0.259 4.727 4.470 -0.004 0.000 0.260 279 S C 0.070 174.379 174.600 -0.484 0.000 1.336 279 S CA -0.154 57.560 58.200 -0.810 0.000 0.993 279 S CB 0.276 62.458 63.200 -1.697 0.000 0.923 279 S HN 0.555 nan 8.310 nan 0.000 0.567 280 K N 1.723 121.966 120.400 -0.262 0.000 2.203 280 K HA 0.464 4.782 4.320 -0.004 0.000 0.251 280 K C -2.560 174.200 176.600 0.266 0.000 0.944 280 K CA -1.871 54.442 56.287 0.043 0.000 0.829 280 K CB 1.024 33.514 32.500 -0.017 0.000 1.125 280 K HN 0.396 nan 8.250 nan 0.000 0.430 281 P HA 0.104 nan 4.420 nan 0.000 0.278 281 P C 0.016 177.372 177.300 0.094 0.000 1.238 281 P CA -0.251 62.908 63.100 0.099 0.000 0.794 281 P CB 1.400 33.117 31.700 0.028 0.000 0.955 282 A N 2.885 125.662 122.820 -0.073 0.000 1.986 282 A HA -0.209 4.109 4.320 -0.004 0.000 0.220 282 A C 2.139 179.635 177.584 -0.147 0.000 1.171 282 A CA 2.312 54.203 52.037 -0.244 0.000 0.640 282 A CB -1.591 16.911 19.000 -0.829 0.000 0.811 282 A HN 0.682 nan 8.150 nan 0.000 0.451 283 S N -0.400 115.243 115.700 -0.096 0.000 2.442 283 S HA -0.167 4.301 4.470 -0.004 0.000 0.236 283 S C 1.662 176.208 174.600 -0.090 0.000 1.007 283 S CA 1.504 59.663 58.200 -0.069 0.000 0.965 283 S CB -0.134 63.039 63.200 -0.045 0.000 0.773 283 S HN 0.679 nan 8.310 nan 0.000 0.504 284 E N 0.935 121.041 120.200 -0.156 0.000 2.099 284 E HA 0.167 4.515 4.350 -0.004 0.000 0.191 284 E C 1.180 177.607 176.600 -0.288 0.000 0.962 284 E CA 0.747 56.956 56.400 -0.319 0.000 0.826 284 E CB -0.422 28.877 29.700 -0.668 0.000 0.788 284 E HN 0.533 nan 8.360 nan 0.000 0.461 285 F N -0.040 119.874 119.950 -0.060 0.000 2.698 285 F HA 0.271 4.794 4.527 -0.006 0.000 0.295 285 F C 0.333 176.135 175.800 0.003 0.000 1.124 285 F CA -0.017 57.897 58.000 -0.142 0.000 1.426 285 F CB 0.664 39.450 39.000 -0.356 0.000 1.120 285 F HN -0.198 nan 8.300 nan 0.000 0.583 286 V N 2.703 122.676 119.914 0.098 0.000 2.350 286 V HA 0.287 4.405 4.120 -0.004 0.000 0.276 286 V C -0.303 175.810 176.094 0.030 0.000 1.028 286 V CA -0.841 61.488 62.300 0.048 0.000 0.860 286 V CB 0.965 32.763 31.823 -0.042 0.000 0.990 286 V HN -0.090 nan 8.190 nan 0.000 0.453 287 K N 5.665 126.083 120.400 0.030 0.000 2.307 287 K HA 0.578 4.896 4.320 -0.004 0.000 0.263 287 K C -0.942 175.609 176.600 -0.081 0.000 0.973 287 K CA -0.594 55.684 56.287 -0.015 0.000 0.846 287 K CB 2.326 34.824 32.500 -0.005 0.000 1.100 287 K HN 0.372 nan 8.250 nan 0.000 0.438 288 I N 4.657 125.178 120.570 -0.082 0.000 2.330 288 I HA 0.279 4.446 4.170 -0.004 0.000 0.289 288 I C -0.500 175.558 176.117 -0.097 0.000 1.001 288 I CA -1.049 60.183 61.300 -0.112 0.000 1.193 288 I CB 0.837 38.796 38.000 -0.067 0.000 1.345 288 I HN 0.274 nan 8.210 nan 0.000 0.461 289 L N 6.377 127.521 121.223 -0.132 0.000 2.313 289 L HA 0.356 4.693 4.340 -0.004 0.000 0.283 289 L C 1.050 177.843 176.870 -0.128 0.000 1.013 289 L CA -0.265 54.487 54.840 -0.147 0.000 0.816 289 L CB 1.286 43.209 42.059 -0.228 0.000 1.236 289 L HN 0.503 nan 8.230 nan 0.000 0.419 290 D N -0.637 119.710 120.400 -0.088 0.000 2.277 290 D HA -0.031 4.606 4.640 -0.004 0.000 0.208 290 D C 0.614 176.867 176.300 -0.079 0.000 0.962 290 D CA 0.810 54.776 54.000 -0.058 0.000 0.865 290 D CB -0.010 40.774 40.800 -0.027 0.000 0.939 290 D HN 0.508 nan 8.370 nan 0.000 0.510 291 T N -4.557 109.930 114.554 -0.111 0.000 2.896 291 T HA 0.450 4.798 4.350 -0.004 0.000 0.297 291 T C 0.215 174.821 174.700 -0.157 0.000 1.108 291 T CA -0.945 61.114 62.100 -0.068 0.000 1.004 291 T CB 0.654 69.528 68.868 0.009 0.000 1.159 291 T HN -0.144 nan 8.240 nan 0.000 0.499 292 F N 0.398 120.319 119.950 -0.048 0.000 2.365 292 F HA 0.118 4.643 4.527 -0.004 0.000 0.300 292 F C 2.281 178.028 175.800 -0.089 0.000 1.090 292 F CA 0.516 58.471 58.000 -0.074 0.000 1.408 292 F CB -0.319 38.651 39.000 -0.050 0.000 1.060 292 F HN 0.567 nan 8.300 nan 0.000 0.534 293 E N 0.330 120.579 120.200 0.081 0.000 2.204 293 E HA -0.132 4.216 4.350 -0.004 0.000 0.195 293 E C 1.840 178.410 176.600 -0.049 0.000 0.990 293 E CA 0.762 57.175 56.400 0.021 0.000 0.821 293 E CB -0.219 29.495 29.700 0.023 0.000 0.750 293 E HN 0.088 nan 8.360 nan 0.000 0.477 294 K N 0.143 120.486 120.400 -0.094 0.000 2.504 294 K HA 0.024 4.342 4.320 -0.004 0.000 0.195 294 K C 1.830 178.295 176.600 -0.227 0.000 1.036 294 K CA 0.240 56.443 56.287 -0.140 0.000 0.984 294 K CB -0.094 32.324 32.500 -0.137 0.000 0.788 294 K HN 0.254 nan 8.250 nan 0.000 0.488 295 L N 1.062 122.115 121.223 -0.283 0.000 2.079 295 L HA -0.219 4.118 4.340 -0.004 0.000 0.210 295 L C 2.119 178.687 176.870 -0.502 0.000 1.081 295 L CA 1.240 55.796 54.840 -0.473 0.000 0.752 295 L CB -0.352 41.394 42.059 -0.521 0.000 0.896 295 L HN 0.068 nan 8.230 nan 0.000 0.433 296 K N -0.217 119.930 120.400 -0.422 0.000 2.152 296 K HA -0.157 4.161 4.320 -0.004 0.000 0.206 296 K C 1.401 177.697 176.600 -0.507 0.000 1.048 296 K CA 1.122 57.042 56.287 -0.611 0.000 0.933 296 K CB -0.496 31.931 32.500 -0.122 0.000 0.721 296 K HN 0.378 nan 8.250 nan 0.000 0.447 297 D N 0.659 120.890 120.400 -0.282 0.000 2.371 297 D HA -0.035 4.603 4.640 -0.004 0.000 0.221 297 D C 1.620 177.837 176.300 -0.139 0.000 0.986 297 D CA 0.426 54.334 54.000 -0.154 0.000 0.899 297 D CB 0.100 40.837 40.800 -0.106 0.000 0.902 297 D HN 0.179 nan 8.370 nan 0.000 0.530 298 L N -0.417 120.680 121.223 -0.210 0.000 2.558 298 L HA 0.040 4.377 4.340 -0.004 0.000 0.225 298 L C 1.680 178.585 176.870 0.058 0.000 1.128 298 L CA -0.084 54.715 54.840 -0.067 0.000 0.868 298 L CB -0.091 41.961 42.059 -0.013 0.000 1.006 298 L HN -0.115 nan 8.230 nan 0.000 0.454 299 F N 0.521 120.535 119.950 0.107 0.000 2.075 299 F HA -0.176 4.348 4.527 -0.005 0.000 0.297 299 F C 2.687 178.496 175.800 0.015 0.000 1.113 299 F CA 1.368 59.397 58.000 0.048 0.000 1.218 299 F CB -1.425 37.589 39.000 0.022 0.000 0.984 299 F HN -0.038 nan 8.300 nan 0.000 0.472 300 T N -0.496 114.187 114.554 0.215 0.000 2.684 300 T HA -0.259 4.089 4.350 -0.004 0.000 0.267 300 T C 1.921 176.662 174.700 0.068 0.000 1.036 300 T CA 1.747 63.913 62.100 0.111 0.000 1.148 300 T CB -0.342 68.572 68.868 0.076 0.000 0.863 300 T HN 0.335 nan 8.240 nan 0.000 0.436 301 E N 0.450 120.679 120.200 0.049 0.000 2.038 301 E HA -0.120 4.228 4.350 -0.004 0.000 0.195 301 E C 2.198 178.797 176.600 -0.001 0.000 1.000 301 E CA 1.007 57.411 56.400 0.006 0.000 0.803 301 E CB -0.206 29.482 29.700 -0.019 0.000 0.750 301 E HN 0.438 nan 8.360 nan 0.000 0.448 302 L N 0.497 121.740 121.223 0.033 0.000 2.083 302 L HA -0.210 4.128 4.340 -0.004 0.000 0.209 302 L C 2.747 179.657 176.870 0.067 0.000 1.083 302 L CA 1.193 56.055 54.840 0.037 0.000 0.752 302 L CB -0.391 41.724 42.059 0.092 0.000 0.899 302 L HN 0.229 nan 8.230 nan 0.000 0.433 303 Q N 0.070 119.912 119.800 0.070 0.000 2.170 303 Q HA -0.218 4.120 4.340 -0.004 0.000 0.203 303 Q C 1.931 177.970 176.000 0.065 0.000 0.976 303 Q CA 1.357 57.198 55.803 0.064 0.000 0.858 303 Q CB 0.016 28.784 28.738 0.051 0.000 0.907 303 Q HN 0.447 nan 8.270 nan 0.000 0.433 304 K N 0.175 120.595 120.400 0.034 0.000 2.459 304 K HA 0.026 4.343 4.320 -0.004 0.000 0.193 304 K C -0.086 176.498 176.600 -0.027 0.000 1.030 304 K CA 0.139 56.432 56.287 0.010 0.000 1.026 304 K CB 0.393 32.891 32.500 -0.003 0.000 0.809 304 K HN -0.064 nan 8.250 nan 0.000 0.504 305 K N 1.403 121.774 120.400 -0.048 0.000 2.412 305 K HA 0.134 4.452 4.320 -0.004 0.000 0.281 305 K C 0.035 176.511 176.600 -0.207 0.000 1.027 305 K CA 0.341 56.500 56.287 -0.213 0.000 0.989 305 K CB 0.638 32.906 32.500 -0.387 0.000 0.935 305 K HN 0.072 nan 8.250 nan 0.000 0.475 306 I N 4.363 124.776 120.570 -0.263 0.000 2.411 306 I HA 0.179 4.346 4.170 -0.004 0.000 0.284 306 I C -0.245 175.745 176.117 -0.212 0.000 1.012 306 I CA -0.884 60.329 61.300 -0.145 0.000 1.119 306 I CB 0.635 38.603 38.000 -0.053 0.000 1.261 306 I HN 0.413 nan 8.210 nan 0.000 0.448 307 Y N 0.000 120.319 120.300 0.032 0.000 2.660 307 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 307 Y CA 0.000 58.120 58.100 0.034 0.000 1.940 307 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 307 Y HN 0.000 nan 8.280 nan 0.000 0.758