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 3hi6_1_A DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKcSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KWKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LcTELQKKIY 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 0.000 174.812 174.900 -0.147 0.000 0.946 128 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 129 N N -0.249 118.362 118.700 -0.147 0.000 2.492 129 N HA 0.393 5.133 4.740 0.000 0.000 0.260 129 N C -0.145 175.196 175.510 -0.283 0.000 1.215 129 N CA 0.077 53.001 53.050 -0.209 0.000 0.923 129 N CB 1.929 40.324 38.487 -0.153 0.000 1.092 129 N HN 0.317 nan 8.380 nan 0.000 0.448 130 V N 1.624 121.277 119.914 -0.436 0.000 2.577 130 V HA 0.208 4.328 4.120 0.000 0.000 0.303 130 V C -0.694 175.176 176.094 -0.372 0.000 1.042 130 V CA -0.915 61.121 62.300 -0.439 0.000 0.872 130 V CB 2.052 33.449 31.823 -0.709 0.000 0.998 130 V HN 0.451 nan 8.190 nan 0.000 0.423 131 D N 4.285 124.549 120.400 -0.227 0.000 2.373 131 D HA 0.512 5.152 4.640 0.000 0.000 0.227 131 D C -0.563 175.826 176.300 0.148 0.000 1.091 131 D CA 0.104 53.986 54.000 -0.196 0.000 0.840 131 D CB 1.965 42.575 40.800 -0.316 0.000 1.060 131 D HN 0.430 nan 8.370 nan 0.000 0.502 132 L N 2.719 124.003 121.223 0.103 0.000 2.341 132 L HA 0.522 4.862 4.340 0.000 0.000 0.278 132 L C -1.197 175.665 176.870 -0.014 0.000 1.005 132 L CA -0.716 54.159 54.840 0.058 0.000 0.818 132 L CB 1.543 43.537 42.059 -0.108 0.000 1.259 132 L HN 0.032 nan 8.230 nan 0.000 0.418 133 V N 4.485 124.360 119.914 -0.065 0.000 2.459 133 V HA 0.391 4.511 4.120 0.000 0.000 0.295 133 V C -0.550 175.437 176.094 -0.177 0.000 1.029 133 V CA -0.469 61.694 62.300 -0.229 0.000 0.874 133 V CB 1.430 33.082 31.823 -0.286 0.000 0.985 133 V HN 0.455 nan 8.190 nan 0.000 0.438 134 F N 5.070 125.077 119.950 0.096 0.000 2.424 134 F HA 0.498 5.025 4.527 0.000 0.000 0.356 134 F C -0.026 175.916 175.800 0.235 0.000 1.110 134 F CA -0.563 57.552 58.000 0.191 0.000 1.161 134 F CB 1.106 40.216 39.000 0.182 0.000 1.115 134 F HN 0.282 nan 8.300 nan 0.000 0.507 135 L N 7.417 128.884 121.223 0.406 0.000 2.283 135 L HA 0.513 4.853 4.340 0.000 0.000 0.281 135 L C -0.998 176.197 176.870 0.543 0.000 1.033 135 L CA -0.751 54.296 54.840 0.344 0.000 0.848 135 L CB -0.215 41.910 42.059 0.108 0.000 1.226 135 L HN 0.404 nan 8.230 nan 0.000 0.429 136 F N 1.356 121.536 119.950 0.383 0.000 2.495 136 F HA 0.547 5.075 4.527 0.000 0.000 0.327 136 F C -0.051 175.728 175.800 -0.035 0.000 1.103 136 F CA -1.058 57.083 58.000 0.234 0.000 0.949 136 F CB 0.879 39.939 39.000 0.101 0.000 1.142 136 F HN 0.350 nan 8.300 nan 0.000 0.457 137 D N 2.679 123.009 120.400 -0.117 0.000 2.346 137 D HA 0.186 4.826 4.640 0.000 0.000 0.260 137 D C 0.796 176.998 176.300 -0.163 0.000 1.252 137 D CA 0.271 53.871 54.000 -0.666 0.000 0.895 137 D CB 1.539 42.203 40.800 -0.226 0.000 1.097 137 D HN 0.934 nan 8.370 nan 0.000 0.489 138 G N 2.450 111.048 108.800 -0.336 0.000 3.434 138 G HA2 0.030 3.990 3.960 0.000 0.000 0.258 138 G HA3 0.030 3.990 3.960 0.000 0.000 0.258 138 G C 0.698 175.497 174.900 -0.168 0.000 1.128 138 G CA -0.075 44.959 45.100 -0.109 0.000 0.792 138 G HN 0.481 nan 8.290 nan 0.000 0.539 139 S N -0.977 114.612 115.700 -0.184 0.000 2.600 139 S HA 0.263 4.733 4.470 0.000 0.000 0.265 139 S C 1.474 175.978 174.600 -0.160 0.000 1.325 139 S CA -0.483 57.626 58.200 -0.152 0.000 1.002 139 S CB 1.331 64.481 63.200 -0.084 0.000 0.921 139 S HN 0.066 nan 8.310 nan 0.000 0.554 140 M N 1.606 121.108 119.600 -0.164 0.000 2.394 140 M HA -0.093 4.387 4.480 0.000 0.000 0.264 140 M C 2.113 178.357 176.300 -0.094 0.000 1.073 140 M CA 1.342 56.537 55.300 -0.176 0.000 1.111 140 M CB -0.587 31.922 32.600 -0.153 0.000 1.401 140 M HN 0.994 nan 8.290 nan 0.000 0.448 141 S N 0.666 116.332 115.700 -0.056 0.000 2.400 141 S HA -0.095 4.375 4.470 0.000 0.000 0.232 141 S C 0.696 175.300 174.600 0.006 0.000 1.025 141 S CA 0.426 58.605 58.200 -0.034 0.000 0.993 141 S CB -0.829 62.352 63.200 -0.031 0.000 0.808 141 S HN 0.376 nan 8.310 nan 0.000 0.478 142 L N 2.452 123.699 121.223 0.040 0.000 2.453 142 L HA 0.254 4.594 4.340 0.000 0.000 0.272 142 L C 0.704 177.630 176.870 0.093 0.000 1.182 142 L CA 0.301 55.200 54.840 0.099 0.000 0.858 142 L CB 0.130 42.293 42.059 0.172 0.000 1.120 142 L HN 0.297 nan 8.230 nan 0.000 0.474 143 Q N 4.619 124.482 119.800 0.104 0.000 2.392 143 Q HA 0.029 4.369 4.340 0.000 0.000 0.262 143 Q C -1.394 174.687 176.000 0.135 0.000 1.003 143 Q CA -1.130 54.730 55.803 0.095 0.000 0.888 143 Q CB 0.408 29.196 28.738 0.084 0.000 1.260 143 Q HN 0.379 nan 8.270 nan 0.000 0.435 144 P HA -0.235 nan 4.420 nan 0.000 0.215 144 P C 0.484 177.885 177.300 0.168 0.000 1.157 144 P CA 1.617 64.815 63.100 0.164 0.000 0.874 144 P CB 0.087 31.849 31.700 0.104 0.000 0.790 145 D N -0.529 119.934 120.400 0.105 0.000 2.312 145 D HA -0.147 4.493 4.640 0.000 0.000 0.211 145 D C 1.531 177.868 176.300 0.063 0.000 0.964 145 D CA 0.961 55.004 54.000 0.072 0.000 0.877 145 D CB -0.935 39.890 40.800 0.042 0.000 0.924 145 D HN 0.258 nan 8.370 nan 0.000 0.515 146 E N -0.508 119.746 120.200 0.091 0.000 2.047 146 E HA -0.116 4.234 4.350 0.000 0.000 0.191 146 E C 1.674 178.323 176.600 0.082 0.000 0.987 146 E CA 0.709 57.154 56.400 0.074 0.000 0.799 146 E CB -0.343 29.415 29.700 0.095 0.000 0.752 146 E HN 0.258 nan 8.360 nan 0.000 0.449 147 F N 1.944 121.888 119.950 -0.011 0.000 2.126 147 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 147 F C 2.479 178.204 175.800 -0.126 0.000 1.096 147 F CA 1.663 59.612 58.000 -0.085 0.000 1.255 147 F CB -0.051 38.834 39.000 -0.192 0.000 0.997 147 F HN -0.058 nan 8.300 nan 0.000 0.479 148 Q N 0.857 120.617 119.800 -0.067 0.000 2.124 148 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 148 Q C 2.120 178.005 176.000 -0.192 0.000 0.977 148 Q CA 1.793 57.499 55.803 -0.162 0.000 0.850 148 Q CB -0.314 28.399 28.738 -0.042 0.000 0.901 148 Q HN 0.295 nan 8.270 nan 0.000 0.429 149 K N -0.137 120.189 120.400 -0.123 0.000 2.063 149 K HA -0.088 4.232 4.320 0.000 0.000 0.208 149 K C 1.793 178.307 176.600 -0.144 0.000 1.048 149 K CA 1.534 57.758 56.287 -0.106 0.000 0.928 149 K CB -0.283 32.176 32.500 -0.068 0.000 0.713 149 K HN 0.321 nan 8.250 nan 0.000 0.442 150 I N 0.176 120.609 120.570 -0.228 0.000 2.252 150 I HA -0.286 3.884 4.170 0.000 0.000 0.245 150 I C 1.965 177.846 176.117 -0.393 0.000 1.102 150 I CA 1.001 62.143 61.300 -0.262 0.000 1.385 150 I CB -0.247 37.578 38.000 -0.291 0.000 1.064 150 I HN 0.122 nan 8.210 nan 0.000 0.414 151 L N 0.350 121.228 121.223 -0.575 0.000 1.989 151 L HA -0.268 4.073 4.340 0.000 0.000 0.211 151 L C 2.236 178.869 176.870 -0.395 0.000 1.071 151 L CA 1.440 55.932 54.840 -0.581 0.000 0.749 151 L CB -0.818 40.915 42.059 -0.543 0.000 0.890 151 L HN 0.282 nan 8.230 nan 0.000 0.431 152 D N -0.376 119.861 120.400 -0.272 0.000 2.144 152 D HA -0.220 4.421 4.640 0.000 0.000 0.199 152 D C 1.911 178.105 176.300 -0.176 0.000 0.984 152 D CA 1.231 55.112 54.000 -0.198 0.000 0.834 152 D CB -0.197 40.525 40.800 -0.130 0.000 0.955 152 D HN 0.254 nan 8.370 nan 0.000 0.465 153 F N 1.193 120.972 119.950 -0.285 0.000 2.113 153 F HA -0.120 4.407 4.527 0.000 0.000 0.297 153 F C 2.340 177.931 175.800 -0.348 0.000 1.103 153 F CA 1.207 59.057 58.000 -0.250 0.000 1.248 153 F CB -0.265 38.621 39.000 -0.190 0.000 0.999 153 F HN -0.184 nan 8.300 nan 0.000 0.475 154 M N 0.244 119.448 119.600 -0.660 0.000 2.117 154 M HA -0.217 4.263 4.480 0.000 0.000 0.262 154 M C 2.118 177.925 176.300 -0.822 0.000 1.065 154 M CA 1.808 56.411 55.300 -1.161 0.000 1.114 154 M CB -0.501 31.300 32.600 -1.332 0.000 1.361 154 M HN 0.065 nan 8.290 nan 0.000 0.408 155 K N 0.206 120.272 120.400 -0.555 0.000 2.057 155 K HA -0.211 4.109 4.320 0.000 0.000 0.207 155 K C 1.609 177.992 176.600 -0.361 0.000 1.049 155 K CA 1.896 57.945 56.287 -0.397 0.000 0.931 155 K CB -0.346 31.975 32.500 -0.299 0.000 0.714 155 K HN 0.304 nan 8.250 nan 0.000 0.440 156 D N 0.555 120.737 120.400 -0.364 0.000 2.097 156 D HA -0.148 4.493 4.640 0.000 0.000 0.195 156 D C 1.782 177.870 176.300 -0.353 0.000 0.989 156 D CA 1.038 54.856 54.000 -0.304 0.000 0.827 156 D CB 0.147 40.797 40.800 -0.249 0.000 0.966 156 D HN -0.105 nan 8.370 nan 0.000 0.456 157 V N 0.370 119.978 119.914 -0.511 0.000 2.255 157 V HA -0.298 3.822 4.120 0.000 0.000 0.247 157 V C 2.601 178.461 176.094 -0.389 0.000 1.051 157 V CA 1.967 64.001 62.300 -0.443 0.000 1.018 157 V CB -0.535 31.008 31.823 -0.467 0.000 0.641 157 V HN 0.360 nan 8.190 nan 0.000 0.445 158 M N -0.750 118.541 119.600 -0.514 0.000 2.117 158 M HA -0.217 4.263 4.480 0.000 0.000 0.262 158 M C 2.371 178.515 176.300 -0.259 0.000 1.065 158 M CA 1.821 56.748 55.300 -0.623 0.000 1.114 158 M CB -0.460 31.782 32.600 -0.596 0.000 1.361 158 M HN 0.205 nan 8.290 nan 0.000 0.408 159 K N 0.367 120.637 120.400 -0.217 0.000 2.147 159 K HA -0.206 4.114 4.320 0.000 0.000 0.205 159 K C 1.983 178.523 176.600 -0.100 0.000 1.049 159 K CA 1.380 57.590 56.287 -0.129 0.000 0.936 159 K CB 0.058 32.475 32.500 -0.138 0.000 0.722 159 K HN 0.189 nan 8.250 nan 0.000 0.446 160 K N -0.235 120.081 120.400 -0.140 0.000 2.098 160 K HA -0.006 4.314 4.320 0.000 0.000 0.203 160 K C 0.498 177.040 176.600 -0.097 0.000 1.051 160 K CA 0.937 57.154 56.287 -0.118 0.000 0.957 160 K CB 0.252 32.659 32.500 -0.155 0.000 0.738 160 K HN 0.113 nan 8.250 nan 0.000 0.447 161 c N 2.416 120.939 118.600 -0.128 0.000 2.534 161 c HA 0.204 4.774 4.570 0.000 0.000 0.435 161 c C 1.302 175.449 174.090 0.095 0.000 1.329 161 c CA -0.522 55.730 56.329 -0.128 0.000 1.675 161 c CB -1.424 40.816 42.510 -0.450 0.000 2.384 161 c HN 0.440 nan 8.230 nan 0.000 0.605 162 S N -0.353 115.414 115.700 0.112 0.000 2.660 162 S HA -0.065 4.405 4.470 0.000 0.000 0.223 162 S C 0.476 175.213 174.600 0.228 0.000 0.963 162 S CA -0.019 58.306 58.200 0.208 0.000 0.932 162 S CB -0.430 62.838 63.200 0.113 0.000 0.775 162 S HN 0.834 nan 8.310 nan 0.000 0.531 163 N N 1.220 120.050 118.700 0.217 0.000 2.513 163 N HA 0.005 4.746 4.740 0.000 0.000 0.268 163 N C 0.518 176.178 175.510 0.250 0.000 1.180 163 N CA 0.328 53.503 53.050 0.208 0.000 0.948 163 N CB 0.771 39.379 38.487 0.200 0.000 1.083 163 N HN 0.080 nan 8.380 nan 0.000 0.455 164 T N 2.217 116.874 114.554 0.173 0.000 2.802 164 T HA -0.140 4.210 4.350 0.000 0.000 0.269 164 T C 1.696 176.463 174.700 0.112 0.000 1.062 164 T CA 1.492 63.679 62.100 0.146 0.000 1.133 164 T CB -0.098 68.824 68.868 0.089 0.000 0.852 164 T HN 0.560 nan 8.240 nan 0.000 0.485 165 S N -0.441 115.311 115.700 0.087 0.000 2.419 165 S HA -0.011 4.459 4.470 0.000 0.000 0.233 165 S C 0.376 174.896 174.600 -0.134 0.000 1.016 165 S CA 0.704 58.886 58.200 -0.030 0.000 0.974 165 S CB -0.200 62.962 63.200 -0.064 0.000 0.786 165 S HN 0.530 nan 8.310 nan 0.000 0.492 166 Y N 1.510 121.779 120.300 -0.052 0.000 2.320 166 Y HA 0.433 4.983 4.550 0.000 0.000 0.334 166 Y C 0.509 176.241 175.900 -0.280 0.000 1.055 166 Y CA -0.448 57.507 58.100 -0.242 0.000 1.143 166 Y CB 0.747 39.075 38.460 -0.221 0.000 1.193 166 Y HN 0.070 nan 8.280 nan 0.000 0.477 167 Q N 3.134 122.726 119.800 -0.346 0.000 2.377 167 Q HA 0.539 4.879 4.340 0.000 0.000 0.271 167 Q C -1.663 174.048 176.000 -0.483 0.000 1.077 167 Q CA -0.855 54.791 55.803 -0.262 0.000 0.820 167 Q CB 2.321 31.032 28.738 -0.045 0.000 1.347 167 Q HN 0.558 nan 8.270 nan 0.000 0.444 168 F N 0.334 120.204 119.950 -0.134 0.000 2.561 168 F HA 0.830 5.357 4.527 0.000 0.000 0.321 168 F C -0.025 175.788 175.800 0.022 0.000 1.065 168 F CA -0.768 57.221 58.000 -0.018 0.000 0.934 168 F CB 2.000 40.922 39.000 -0.130 0.000 1.215 168 F HN 0.549 nan 8.300 nan 0.000 0.471 169 A N 1.059 123.721 122.820 -0.263 0.000 2.527 169 A HA 0.976 5.296 4.320 0.000 0.000 0.293 169 A C -1.741 175.418 177.584 -0.709 0.000 1.117 169 A CA -0.691 50.845 52.037 -0.834 0.000 0.723 169 A CB 1.577 19.773 19.000 -1.339 0.000 1.313 169 A HN 1.167 nan 8.150 nan 0.000 0.411 170 A N 0.273 122.482 122.820 -1.019 0.000 2.398 170 A HA 0.682 5.002 4.320 0.000 0.000 0.301 170 A C -1.354 176.170 177.584 -0.100 0.000 1.041 170 A CA -0.420 51.432 52.037 -0.309 0.000 0.711 170 A CB 1.412 20.297 19.000 -0.191 0.000 1.240 170 A HN 1.433 nan 8.150 nan 0.000 0.420 171 V N 2.632 122.610 119.914 0.107 0.000 2.444 171 V HA 0.405 4.525 4.120 0.000 0.000 0.294 171 V C 0.018 175.970 176.094 -0.237 0.000 1.022 171 V CA -0.520 61.794 62.300 0.023 0.000 0.850 171 V CB 1.546 33.413 31.823 0.073 0.000 0.992 171 V HN 0.970 nan 8.190 nan 0.000 0.426 172 Q N 4.157 123.670 119.800 -0.477 0.000 2.267 172 Q HA 0.571 4.911 4.340 0.000 0.000 0.255 172 Q C -1.329 174.529 176.000 -0.237 0.000 0.923 172 Q CA -0.471 54.809 55.803 -0.872 0.000 0.925 172 Q CB 1.312 29.666 28.738 -0.640 0.000 1.195 172 Q HN 0.748 nan 8.270 nan 0.000 0.417 173 F N 1.065 120.854 119.950 -0.268 0.000 2.551 173 F HA 0.733 5.260 4.527 0.000 0.000 0.316 173 F C -0.395 175.400 175.800 -0.009 0.000 1.089 173 F CA -0.637 57.353 58.000 -0.016 0.000 0.915 173 F CB 1.881 40.929 39.000 0.080 0.000 1.186 173 F HN 0.468 nan 8.300 nan 0.000 0.456 174 S N 1.336 117.073 115.700 0.062 0.000 3.896 174 S HA 0.222 4.692 4.470 0.000 0.000 0.190 174 S C 1.169 175.818 174.600 0.082 0.000 1.171 174 S CA 0.592 58.782 58.200 -0.017 0.000 1.368 174 S CB 0.520 63.649 63.200 -0.119 0.000 1.688 174 S HN 0.774 nan 8.310 nan 0.000 0.791 175 T N 1.329 115.859 114.554 -0.041 0.000 2.777 175 T HA 0.166 4.516 4.350 0.000 0.000 0.266 175 T C 0.941 175.473 174.700 -0.281 0.000 1.040 175 T CA 1.377 63.428 62.100 -0.082 0.000 1.141 175 T CB -0.264 68.547 68.868 -0.095 0.000 0.868 175 T HN 0.309 nan 8.240 nan 0.000 0.444 176 S N -1.007 114.452 115.700 -0.401 0.000 2.806 176 S HA 0.673 5.143 4.470 0.000 0.000 0.315 176 S C -1.936 172.214 174.600 -0.751 0.000 1.127 176 S CA -0.893 56.821 58.200 -0.812 0.000 0.918 176 S CB 0.676 63.607 63.200 -0.448 0.000 1.240 176 S HN 0.221 nan 8.310 nan 0.000 0.552 177 Y N 0.770 120.918 120.300 -0.254 0.000 2.442 177 Y HA 0.647 5.197 4.550 0.000 0.000 0.344 177 Y C -0.063 175.573 175.900 -0.441 0.000 0.976 177 Y CA -1.025 56.818 58.100 -0.429 0.000 1.040 177 Y CB 1.298 39.235 38.460 -0.872 0.000 1.228 177 Y HN 0.457 nan 8.280 nan 0.000 0.451 178 K N 1.345 121.653 120.400 -0.153 0.000 2.541 178 K HA 0.433 4.753 4.320 0.000 0.000 0.250 178 K C -1.243 175.367 176.600 0.017 0.000 0.950 178 K CA -0.518 55.731 56.287 -0.064 0.000 0.805 178 K CB 1.539 34.020 32.500 -0.031 0.000 1.166 178 K HN 0.777 nan 8.250 nan 0.000 0.430 179 T N 3.964 118.588 114.554 0.115 0.000 2.769 179 T HA 0.046 4.396 4.350 0.000 0.000 0.293 179 T C 1.026 175.768 174.700 0.070 0.000 0.931 179 T CA -0.214 61.940 62.100 0.090 0.000 1.139 179 T CB 0.785 69.711 68.868 0.096 0.000 0.881 179 T HN 0.478 nan 8.240 nan 0.000 0.532 180 E N 2.203 122.445 120.200 0.070 0.000 2.122 180 E HA 0.077 4.427 4.350 0.000 0.000 0.190 180 E C 0.343 177.095 176.600 0.253 0.000 0.977 180 E CA 0.813 57.319 56.400 0.176 0.000 0.820 180 E CB 0.170 30.052 29.700 0.303 0.000 0.770 180 E HN 0.783 nan 8.360 nan 0.000 0.462 181 F N -0.814 119.181 119.950 0.076 0.000 2.650 181 F HA 0.488 5.015 4.527 0.000 0.000 0.310 181 F C -0.763 175.039 175.800 0.002 0.000 1.112 181 F CA -1.332 56.696 58.000 0.046 0.000 0.986 181 F CB 1.114 40.144 39.000 0.050 0.000 1.285 181 F HN -0.384 nan 8.300 nan 0.000 0.440 182 D N 1.858 122.328 120.400 0.118 0.000 2.423 182 D HA 0.208 4.849 4.640 0.000 0.000 0.255 182 D C 0.864 177.249 176.300 0.141 0.000 1.174 182 D CA -0.155 53.825 54.000 -0.033 0.000 1.008 182 D CB 0.863 41.701 40.800 0.064 0.000 1.101 182 D HN 0.520 nan 8.370 nan 0.000 0.516 183 F N 0.857 120.912 119.950 0.175 0.000 2.126 183 F HA -0.216 4.311 4.527 0.000 0.000 0.299 183 F C 2.759 178.741 175.800 0.305 0.000 1.096 183 F CA 1.202 59.345 58.000 0.237 0.000 1.255 183 F CB -0.871 38.194 39.000 0.110 0.000 0.997 183 F HN 0.269 nan 8.300 nan 0.000 0.479 184 S N -0.588 115.355 115.700 0.405 0.000 2.383 184 S HA -0.180 4.290 4.470 0.000 0.000 0.227 184 S C 1.732 176.528 174.600 0.327 0.000 1.026 184 S CA 1.381 59.766 58.200 0.308 0.000 0.981 184 S CB -0.605 62.730 63.200 0.225 0.000 0.818 184 S HN 0.318 nan 8.310 nan 0.000 0.472 185 D N 0.592 121.212 120.400 0.367 0.000 2.117 185 D HA -0.104 4.536 4.640 0.000 0.000 0.197 185 D C 1.651 178.210 176.300 0.432 0.000 0.987 185 D CA 1.417 55.661 54.000 0.406 0.000 0.829 185 D CB -0.524 40.492 40.800 0.360 0.000 0.961 185 D HN 0.603 nan 8.370 nan 0.000 0.460 186 Y N 1.790 122.308 120.300 0.363 0.000 2.181 186 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 186 Y C 2.235 178.301 175.900 0.277 0.000 1.146 186 Y CA 1.085 59.366 58.100 0.302 0.000 1.164 186 Y CB -0.347 38.396 38.460 0.473 0.000 0.982 186 Y HN -0.229 nan 8.280 nan 0.000 0.515 187 V N 1.115 121.182 119.914 0.255 0.000 2.343 187 V HA -0.317 3.803 4.120 0.000 0.000 0.247 187 V C 2.467 178.564 176.094 0.004 0.000 1.051 187 V CA 2.385 64.743 62.300 0.098 0.000 1.036 187 V CB -0.697 31.238 31.823 0.187 0.000 0.654 187 V HN 0.376 nan 8.190 nan 0.000 0.451 188 K N -1.495 118.954 120.400 0.082 0.000 2.057 188 K HA -0.193 4.127 4.320 0.000 0.000 0.206 188 K C 1.966 178.470 176.600 -0.160 0.000 1.050 188 K CA 1.941 58.210 56.287 -0.029 0.000 0.935 188 K CB -0.152 32.366 32.500 0.030 0.000 0.715 188 K HN 0.524 nan 8.250 nan 0.000 0.439 189 W N 0.562 121.796 121.300 -0.110 0.000 2.574 189 W HA 0.202 4.862 4.660 0.000 0.000 0.282 189 W C 0.144 176.533 176.519 -0.216 0.000 1.197 189 W CA 0.006 57.269 57.345 -0.137 0.000 1.376 189 W CB 0.308 29.696 29.460 -0.120 0.000 1.091 189 W HN -0.095 nan 8.180 nan 0.000 0.569 190 K N 1.489 121.783 120.400 -0.177 0.000 3.156 190 K HA -0.252 4.069 4.320 0.000 0.000 0.266 190 K C -0.995 175.530 176.600 -0.126 0.000 0.966 190 K CA 1.138 57.206 56.287 -0.365 0.000 0.719 190 K CB -1.531 30.795 32.500 -0.290 0.000 1.333 190 K HN 0.151 nan 8.250 nan 0.000 0.468 191 D N -1.098 119.265 120.400 -0.063 0.000 2.365 191 D HA 0.231 4.871 4.640 0.000 0.000 0.235 191 D C -2.177 174.052 176.300 -0.117 0.000 1.368 191 D CA -2.098 51.880 54.000 -0.036 0.000 1.001 191 D CB 1.657 42.493 40.800 0.060 0.000 1.364 191 D HN -0.239 nan 8.370 nan 0.000 0.577 192 P HA -0.053 nan 4.420 nan 0.000 0.218 192 P C 0.785 177.946 177.300 -0.231 0.000 1.149 192 P CA 0.750 63.717 63.100 -0.221 0.000 0.817 192 P CB 0.466 32.039 31.700 -0.211 0.000 0.785 193 D N -0.562 119.731 120.400 -0.178 0.000 2.097 193 D HA -0.105 4.535 4.640 0.000 0.000 0.197 193 D C 2.006 178.186 176.300 -0.200 0.000 0.984 193 D CA 1.572 55.469 54.000 -0.172 0.000 0.826 193 D CB -0.644 40.081 40.800 -0.126 0.000 0.973 193 D HN 0.061 nan 8.370 nan 0.000 0.460 194 A N 0.945 123.649 122.820 -0.193 0.000 1.898 194 A HA -0.098 4.222 4.320 0.000 0.000 0.216 194 A C 2.434 179.779 177.584 -0.399 0.000 1.181 194 A CA 0.794 52.664 52.037 -0.277 0.000 0.620 194 A CB -0.815 18.063 19.000 -0.205 0.000 0.819 194 A HN 0.176 nan 8.150 nan 0.000 0.442 195 L N -1.061 119.912 121.223 -0.417 0.000 2.079 195 L HA -0.127 4.213 4.340 0.000 0.000 0.210 195 L C 1.834 178.557 176.870 -0.244 0.000 1.081 195 L CA 1.013 55.546 54.840 -0.511 0.000 0.752 195 L CB -0.294 41.208 42.059 -0.928 0.000 0.896 195 L HN 0.344 nan 8.230 nan 0.000 0.433 196 L N -1.120 119.982 121.223 -0.202 0.000 2.728 196 L HA 0.047 4.387 4.340 0.000 0.000 0.238 196 L C 2.118 178.914 176.870 -0.123 0.000 1.143 196 L CA -0.070 54.717 54.840 -0.089 0.000 0.937 196 L CB -0.036 41.934 42.059 -0.148 0.000 1.225 196 L HN 0.120 nan 8.230 nan 0.000 0.507 197 K N 0.131 120.401 120.400 -0.217 0.000 2.063 197 K HA -0.175 4.145 4.320 0.000 0.000 0.208 197 K C 1.210 177.593 176.600 -0.363 0.000 1.048 197 K CA 1.306 57.385 56.287 -0.346 0.000 0.928 197 K CB 0.106 32.281 32.500 -0.541 0.000 0.713 197 K HN 0.392 nan 8.250 nan 0.000 0.442 198 H N -0.066 118.988 119.070 -0.028 0.000 2.507 198 H HA 0.146 4.702 4.556 0.000 0.000 0.294 198 H C -0.624 174.735 175.328 0.051 0.000 1.064 198 H CA -0.262 55.788 56.048 0.004 0.000 1.138 198 H CB 0.131 29.885 29.762 -0.013 0.000 1.515 198 H HN -0.086 nan 8.280 nan 0.000 0.547 199 V N 2.261 122.260 119.914 0.142 0.000 2.521 199 V HA -0.045 4.075 4.120 0.000 0.000 0.286 199 V C 0.654 176.861 176.094 0.189 0.000 1.034 199 V CA 0.017 62.436 62.300 0.198 0.000 1.045 199 V CB 0.797 32.766 31.823 0.243 0.000 0.974 199 V HN 0.212 nan 8.190 nan 0.000 0.480 200 K N 4.480 124.983 120.400 0.172 0.000 2.265 200 K HA 0.266 4.587 4.320 0.000 0.000 0.267 200 K C -0.115 176.573 176.600 0.146 0.000 0.994 200 K CA -0.318 56.052 56.287 0.137 0.000 0.860 200 K CB 0.441 32.991 32.500 0.084 0.000 1.099 200 K HN 0.773 nan 8.250 nan 0.000 0.448 201 H N 5.234 124.293 119.070 -0.018 0.000 3.091 201 H HA -0.006 4.550 4.556 0.000 0.000 0.289 201 H C 0.829 176.018 175.328 -0.231 0.000 0.995 201 H CA -0.008 55.881 56.048 -0.265 0.000 1.461 201 H CB 0.638 30.143 29.762 -0.429 0.000 1.510 201 H HN 0.686 nan 8.280 nan 0.000 0.546 202 M N 4.290 123.852 119.600 -0.064 0.000 2.099 202 M HA -0.105 4.375 4.480 0.000 0.000 0.262 202 M C 1.153 177.316 176.300 -0.229 0.000 1.067 202 M CA 1.129 56.350 55.300 -0.132 0.000 1.124 202 M CB 0.186 32.715 32.600 -0.118 0.000 1.353 202 M HN 0.735 nan 8.290 nan 0.000 0.410 203 L N -0.124 120.882 121.223 -0.362 0.000 4.089 203 L HA -0.262 4.078 4.340 0.000 0.000 0.408 203 L C 0.047 176.781 176.870 -0.226 0.000 1.184 203 L CA -0.239 54.361 54.840 -0.400 0.000 0.947 203 L CB -2.179 39.623 42.059 -0.428 0.000 2.066 203 L HN 0.320 nan 8.230 nan 0.000 0.851 204 L N -1.530 119.591 121.223 -0.170 0.000 2.727 204 L HA 0.509 4.849 4.340 0.000 0.000 0.210 204 L C 0.936 177.760 176.870 -0.077 0.000 1.934 204 L CA -0.921 53.852 54.840 -0.111 0.000 2.874 204 L CB 0.131 42.131 42.059 -0.097 0.000 2.806 204 L HN -0.039 nan 8.230 nan 0.000 0.676 205 L N -0.780 120.420 121.223 -0.039 0.000 2.744 205 L HA 0.320 4.660 4.340 0.000 0.000 0.218 205 L C -0.224 176.683 176.870 0.062 0.000 1.190 205 L CA -0.182 54.664 54.840 0.010 0.000 0.869 205 L CB 0.563 42.636 42.059 0.025 0.000 1.652 205 L HN 0.443 nan 8.230 nan 0.000 0.519 206 T N 0.107 114.747 114.554 0.144 0.000 3.504 206 T HA 0.220 4.570 4.350 0.000 0.000 0.286 206 T C -0.284 174.645 174.700 0.381 0.000 1.530 206 T CA -0.452 61.814 62.100 0.278 0.000 1.652 206 T CB -0.384 68.632 68.868 0.247 0.000 0.895 206 T HN 0.294 nan 8.240 nan 0.000 0.674 207 N N 1.874 120.817 118.700 0.405 0.000 3.245 207 N HA 0.100 4.840 4.740 0.000 0.000 0.296 207 N C 1.222 176.916 175.510 0.306 0.000 1.254 207 N CA -0.047 53.225 53.050 0.371 0.000 1.190 207 N CB 0.829 39.514 38.487 0.331 0.000 1.460 207 N HN 0.397 nan 8.380 nan 0.000 0.538 208 T N -0.774 113.881 114.554 0.169 0.000 2.867 208 T HA -0.043 4.307 4.350 0.000 0.000 0.268 208 T C 1.554 175.993 174.700 -0.436 0.000 1.057 208 T CA 0.917 62.779 62.100 -0.396 0.000 1.136 208 T CB -0.133 68.537 68.868 -0.330 0.000 0.874 208 T HN 0.290 nan 8.240 nan 0.000 0.466 209 F N 1.868 121.773 119.950 -0.074 0.000 2.075 209 F HA 0.091 4.618 4.527 0.000 0.000 0.297 209 F C 2.794 178.520 175.800 -0.124 0.000 1.113 209 F CA 1.131 59.109 58.000 -0.037 0.000 1.218 209 F CB -1.096 37.978 39.000 0.123 0.000 0.984 209 F HN 0.225 nan 8.300 nan 0.000 0.472 210 G N -0.549 108.334 108.800 0.139 0.000 2.442 210 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 210 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 210 G C 1.861 176.434 174.900 -0.545 0.000 1.141 210 G CA 0.885 45.999 45.100 0.023 0.000 0.763 210 G HN 0.472 nan 8.290 nan 0.000 0.554 211 A N 0.786 123.070 122.820 -0.892 0.000 1.902 211 A HA 0.053 4.374 4.320 0.000 0.000 0.217 211 A C 2.392 179.620 177.584 -0.593 0.000 1.181 211 A CA 1.290 52.628 52.037 -1.165 0.000 0.623 211 A CB -0.343 18.058 19.000 -0.999 0.000 0.818 211 A HN 0.376 nan 8.150 nan 0.000 0.443 212 I N 0.161 120.417 120.570 -0.523 0.000 2.286 212 I HA -0.245 3.925 4.170 0.000 0.000 0.248 212 I C 2.023 178.023 176.117 -0.194 0.000 1.115 212 I CA 1.069 62.148 61.300 -0.370 0.000 1.392 212 I CB -0.416 37.300 38.000 -0.473 0.000 1.065 212 I HN 0.317 nan 8.210 nan 0.000 0.418 213 N N 0.258 118.865 118.700 -0.155 0.000 2.216 213 N HA -0.218 4.522 4.740 0.000 0.000 0.183 213 N C 1.822 177.307 175.510 -0.043 0.000 1.017 213 N CA 1.206 54.220 53.050 -0.060 0.000 0.861 213 N CB -0.486 37.998 38.487 -0.005 0.000 0.986 213 N HN 0.399 nan 8.380 nan 0.000 0.428 214 Y N 2.220 122.385 120.300 -0.225 0.000 2.128 214 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 214 Y C 2.256 178.089 175.900 -0.112 0.000 1.154 214 Y CA 1.354 59.353 58.100 -0.170 0.000 1.149 214 Y CB -0.431 37.844 38.460 -0.308 0.000 0.976 214 Y HN -0.219 nan 8.280 nan 0.000 0.505 215 V N 0.679 120.556 119.914 -0.062 0.000 2.287 215 V HA -0.375 3.745 4.120 0.000 0.000 0.248 215 V C 2.721 178.814 176.094 -0.002 0.000 1.053 215 V CA 2.040 64.286 62.300 -0.090 0.000 1.027 215 V CB -1.656 30.156 31.823 -0.019 0.000 0.646 215 V HN 0.607 nan 8.190 nan 0.000 0.447 216 A N 0.308 123.159 122.820 0.052 0.000 1.933 216 A HA -0.230 4.090 4.320 0.000 0.000 0.218 216 A C 2.428 180.050 177.584 0.062 0.000 1.175 216 A CA 2.677 54.783 52.037 0.115 0.000 0.628 216 A CB -0.743 18.269 19.000 0.021 0.000 0.814 216 A HN 0.665 nan 8.150 nan 0.000 0.444 217 T N -4.496 110.037 114.554 -0.036 0.000 3.037 217 T HA 0.126 4.476 4.350 0.000 0.000 0.252 217 T C 1.257 175.886 174.700 -0.119 0.000 1.073 217 T CA 0.906 62.975 62.100 -0.051 0.000 1.091 217 T CB 0.133 68.975 68.868 -0.044 0.000 0.935 217 T HN 0.315 nan 8.240 nan 0.000 0.488 218 E N 0.524 120.549 120.200 -0.291 0.000 2.447 218 E HA 0.285 4.635 4.350 0.000 0.000 0.204 218 E C 1.861 178.265 176.600 -0.327 0.000 0.977 218 E CA 0.263 56.420 56.400 -0.405 0.000 0.950 218 E CB 0.829 29.991 29.700 -0.897 0.000 0.975 218 E HN 0.432 nan 8.360 nan 0.000 0.496 219 V N -0.216 119.527 119.914 -0.286 0.000 2.806 219 V HA 0.084 4.204 4.120 0.000 0.000 0.239 219 V C 0.645 176.654 176.094 -0.141 0.000 1.113 219 V CA 0.335 62.459 62.300 -0.292 0.000 1.137 219 V CB -0.071 31.487 31.823 -0.442 0.000 0.865 219 V HN 0.026 nan 8.190 nan 0.000 0.482 220 F N 3.360 123.346 119.950 0.060 0.000 2.651 220 F HA 0.314 4.841 4.527 0.000 0.000 0.369 220 F C 0.923 176.762 175.800 0.065 0.000 1.187 220 F CA 0.232 58.316 58.000 0.140 0.000 1.335 220 F CB -0.637 38.402 39.000 0.065 0.000 1.707 220 F HN -0.003 nan 8.300 nan 0.000 0.637 221 R N 0.520 121.140 120.500 0.199 0.000 2.621 221 R HA 0.176 4.516 4.340 0.000 0.000 0.292 221 R C 0.984 177.357 176.300 0.122 0.000 0.969 221 R CA -0.657 55.516 56.100 0.122 0.000 0.887 221 R CB 1.774 32.113 30.300 0.065 0.000 1.180 221 R HN 0.342 nan 8.270 nan 0.000 0.450 222 E N 1.465 121.714 120.200 0.081 0.000 2.268 222 E HA -0.180 4.171 4.350 0.000 0.000 0.195 222 E C 0.376 177.018 176.600 0.071 0.000 0.995 222 E CA 1.297 57.735 56.400 0.063 0.000 0.836 222 E CB 0.428 30.149 29.700 0.036 0.000 0.763 222 E HN 0.493 nan 8.360 nan 0.000 0.491 223 E N -0.015 120.226 120.200 0.068 0.000 2.204 223 E HA -0.081 4.269 4.350 0.000 0.000 0.194 223 E C 1.226 177.879 176.600 0.088 0.000 0.989 223 E CA 0.718 57.158 56.400 0.067 0.000 0.824 223 E CB 0.141 29.872 29.700 0.053 0.000 0.756 223 E HN 0.312 nan 8.360 nan 0.000 0.477 224 L N -1.482 119.808 121.223 0.111 0.000 2.700 224 L HA 0.368 4.708 4.340 0.000 0.000 0.234 224 L C 1.062 178.070 176.870 0.230 0.000 1.156 224 L CA 0.241 55.166 54.840 0.142 0.000 0.946 224 L CB 0.290 42.412 42.059 0.106 0.000 1.216 224 L HN 0.289 nan 8.230 nan 0.000 0.493 225 G N 0.060 108.980 108.800 0.200 0.000 2.179 225 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 225 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 225 G C 0.483 175.437 174.900 0.089 0.000 0.990 225 G CA -0.164 45.056 45.100 0.199 0.000 0.646 225 G HN 0.458 nan 8.290 nan 0.000 0.517 226 A N 0.477 123.352 122.820 0.091 0.000 2.540 226 A HA 0.573 4.893 4.320 0.000 0.000 0.239 226 A C 0.764 178.273 177.584 -0.126 0.000 1.061 226 A CA 0.646 52.583 52.037 -0.166 0.000 0.758 226 A CB 0.113 19.166 19.000 0.087 0.000 0.991 226 A HN 0.556 nan 8.150 nan 0.000 0.502 227 R N 3.326 123.702 120.500 -0.207 0.000 2.346 227 R HA 0.335 4.675 4.340 0.000 0.000 0.311 227 R C -1.738 174.504 176.300 -0.097 0.000 0.983 227 R CA -1.700 54.325 56.100 -0.125 0.000 0.880 227 R CB 1.245 31.459 30.300 -0.143 0.000 1.100 227 R HN 0.589 nan 8.270 nan 0.000 0.453 228 P HA -0.127 nan 4.420 nan 0.000 0.222 228 P C -0.178 177.082 177.300 -0.068 0.000 1.153 228 P CA 1.070 64.135 63.100 -0.058 0.000 0.798 228 P CB 0.142 31.819 31.700 -0.038 0.000 0.796 229 D N 0.413 120.773 120.400 -0.067 0.000 3.032 229 D HA 0.340 4.980 4.640 0.000 0.000 0.241 229 D C -0.161 176.085 176.300 -0.090 0.000 1.196 229 D CA -0.429 53.531 54.000 -0.068 0.000 0.927 229 D CB -0.211 40.557 40.800 -0.054 0.000 1.129 229 D HN 0.059 nan 8.370 nan 0.000 0.458 230 A N 0.120 122.876 122.820 -0.106 0.000 2.574 230 A HA 0.525 4.845 4.320 0.000 0.000 0.297 230 A C -0.370 177.136 177.584 -0.130 0.000 1.062 230 A CA -0.824 51.132 52.037 -0.135 0.000 0.686 230 A CB 1.432 20.326 19.000 -0.176 0.000 1.285 230 A HN 0.078 nan 8.150 nan 0.000 0.403 231 T N 2.534 117.010 114.554 -0.129 0.000 2.794 231 T HA 0.276 4.626 4.350 0.000 0.000 0.296 231 T C 0.045 174.676 174.700 -0.115 0.000 0.949 231 T CA 0.196 62.234 62.100 -0.105 0.000 1.101 231 T CB 0.147 68.978 68.868 -0.062 0.000 0.905 231 T HN 0.474 nan 8.240 nan 0.000 0.516 232 K N 2.808 123.107 120.400 -0.169 0.000 2.312 232 K HA 0.475 4.795 4.320 0.000 0.000 0.287 232 K C -0.752 175.788 176.600 -0.100 0.000 1.062 232 K CA -0.456 55.673 56.287 -0.262 0.000 0.934 232 K CB 0.852 32.894 32.500 -0.764 0.000 1.027 232 K HN 0.282 nan 8.250 nan 0.000 0.478 233 V N 4.392 124.377 119.914 0.117 0.000 2.656 233 V HA 0.343 4.463 4.120 0.000 0.000 0.307 233 V C -1.032 175.227 176.094 0.275 0.000 1.051 233 V CA -1.055 61.352 62.300 0.179 0.000 0.893 233 V CB 1.768 33.706 31.823 0.193 0.000 0.999 233 V HN 0.497 nan 8.190 nan 0.000 0.426 234 L N 5.802 127.159 121.223 0.224 0.000 2.333 234 L HA 0.630 4.970 4.340 0.000 0.000 0.280 234 L C -0.575 176.420 176.870 0.209 0.000 1.004 234 L CA -0.220 54.737 54.840 0.194 0.000 0.820 234 L CB 1.439 43.580 42.059 0.137 0.000 1.247 234 L HN 0.531 nan 8.230 nan 0.000 0.416 235 I N 6.663 127.344 120.570 0.186 0.000 2.330 235 I HA 0.323 4.493 4.170 0.000 0.000 0.286 235 I C -0.377 175.899 176.117 0.266 0.000 1.025 235 I CA -0.367 61.088 61.300 0.258 0.000 1.197 235 I CB 0.997 39.194 38.000 0.328 0.000 1.358 235 I HN 0.481 nan 8.210 nan 0.000 0.467 236 I N 7.478 128.169 120.570 0.202 0.000 2.312 236 I HA 0.317 4.487 4.170 0.000 0.000 0.291 236 I C -0.026 176.223 176.117 0.219 0.000 1.031 236 I CA -0.247 61.157 61.300 0.173 0.000 1.293 236 I CB 0.827 38.842 38.000 0.026 0.000 1.403 236 I HN 0.374 nan 8.210 nan 0.000 0.484 237 I N 6.027 126.771 120.570 0.291 0.000 2.328 237 I HA 0.448 4.618 4.170 0.000 0.000 0.287 237 I C 0.094 176.363 176.117 0.255 0.000 1.012 237 I CA -0.066 61.358 61.300 0.205 0.000 1.195 237 I CB 1.506 39.628 38.000 0.203 0.000 1.350 237 I HN 0.523 nan 8.210 nan 0.000 0.464 238 T N 2.656 117.323 114.554 0.188 0.000 2.739 238 T HA 0.219 4.569 4.350 0.000 0.000 0.303 238 T C -0.776 174.069 174.700 0.241 0.000 1.389 238 T CA -0.463 61.805 62.100 0.280 0.000 1.001 238 T CB 1.689 70.835 68.868 0.462 0.000 1.436 238 T HN 0.745 nan 8.240 nan 0.000 0.500 239 D N -0.409 120.177 120.400 0.308 0.000 2.469 239 D HA 0.472 5.112 4.640 0.000 0.000 0.215 239 D C 0.802 177.360 176.300 0.429 0.000 1.154 239 D CA 0.540 54.735 54.000 0.325 0.000 0.832 239 D CB 0.460 41.383 40.800 0.206 0.000 1.008 239 D HN 0.976 nan 8.370 nan 0.000 0.506 240 G N 0.368 109.432 108.800 0.439 0.000 2.403 240 G HA2 0.115 4.075 3.960 0.000 0.000 0.223 240 G HA3 0.115 4.075 3.960 0.000 0.000 0.223 240 G C -1.214 173.820 174.900 0.224 0.000 1.287 240 G CA -0.264 44.993 45.100 0.262 0.000 0.982 240 G HN 0.256 nan 8.290 nan 0.000 0.471 241 E N 0.707 120.997 120.200 0.151 0.000 2.351 241 E HA 0.632 4.982 4.350 0.000 0.000 0.255 241 E C 0.215 176.957 176.600 0.238 0.000 1.188 241 E CA 0.110 56.603 56.400 0.154 0.000 0.940 241 E CB 1.385 31.136 29.700 0.085 0.000 1.094 241 E HN 1.348 nan 8.360 nan 0.000 0.474 242 A N 0.365 123.364 122.820 0.299 0.000 2.295 242 A HA 0.384 4.704 4.320 0.000 0.000 0.318 242 A C 0.860 178.604 177.584 0.267 0.000 1.134 242 A CA -0.264 51.998 52.037 0.374 0.000 0.827 242 A CB 0.885 20.253 19.000 0.613 0.000 1.136 242 A HN 0.655 nan 8.150 nan 0.000 0.493 243 T N 0.733 115.430 114.554 0.238 0.000 2.951 243 T HA -0.036 4.314 4.350 0.000 0.000 0.268 243 T C 0.634 175.418 174.700 0.139 0.000 1.073 243 T CA 1.530 63.724 62.100 0.156 0.000 1.134 243 T CB -0.362 68.584 68.868 0.131 0.000 0.884 243 T HN 0.903 nan 8.240 nan 0.000 0.479 244 D N 1.240 121.762 120.400 0.204 0.000 2.549 244 D HA 0.540 5.180 4.640 0.000 0.000 0.270 244 D C -0.045 176.235 176.300 -0.032 0.000 1.181 244 D CA -0.774 53.299 54.000 0.122 0.000 1.070 244 D CB 0.974 41.882 40.800 0.179 0.000 1.154 244 D HN 0.273 nan 8.370 nan 0.000 0.602 245 S N -2.927 112.597 115.700 -0.293 0.000 2.720 245 S HA 0.886 5.356 4.470 0.000 0.000 0.287 245 S C 0.065 174.231 174.600 -0.723 0.000 1.168 245 S CA -0.205 57.465 58.200 -0.883 0.000 0.832 245 S CB 1.611 64.514 63.200 -0.495 0.000 1.166 245 S HN 1.414 nan 8.310 nan 0.000 0.493 246 G N 0.749 109.079 108.800 -0.784 0.000 2.339 246 G HA2 0.307 4.267 3.960 0.000 0.000 0.275 246 G HA3 0.307 4.267 3.960 0.000 0.000 0.275 246 G C -1.717 173.181 174.900 -0.002 0.000 1.323 246 G CA -0.318 44.647 45.100 -0.224 0.000 0.927 246 G HN 1.399 nan 8.290 nan 0.000 0.486 247 N N -1.240 117.534 118.700 0.122 0.000 2.443 247 N HA 0.665 5.405 4.740 0.000 0.000 0.293 247 N C 0.369 176.017 175.510 0.231 0.000 1.159 247 N CA -0.468 52.693 53.050 0.186 0.000 0.904 247 N CB 1.657 40.202 38.487 0.095 0.000 1.214 247 N HN 1.172 nan 8.380 nan 0.000 0.513 248 I N -3.405 117.280 120.570 0.193 0.000 3.424 248 I HA 0.462 4.632 4.170 0.000 0.000 0.339 248 I C -0.440 175.704 176.117 0.045 0.000 1.549 248 I CA -0.515 60.848 61.300 0.105 0.000 1.049 248 I CB 0.438 38.476 38.000 0.063 0.000 1.439 248 I HN 0.240 nan 8.210 nan 0.000 0.500 249 D N 2.656 123.084 120.400 0.047 0.000 2.182 249 D HA -0.162 4.478 4.640 0.000 0.000 0.201 249 D C 2.333 178.632 176.300 -0.002 0.000 0.986 249 D CA 1.740 55.751 54.000 0.019 0.000 0.847 249 D CB 0.231 41.044 40.800 0.021 0.000 0.942 249 D HN 0.612 nan 8.370 nan 0.000 0.467 250 A N 0.582 123.403 122.820 0.002 0.000 2.024 250 A HA -0.061 4.259 4.320 0.000 0.000 0.220 250 A C 2.097 179.662 177.584 -0.033 0.000 1.164 250 A CA 1.893 53.923 52.037 -0.012 0.000 0.643 250 A CB -0.376 18.622 19.000 -0.004 0.000 0.806 250 A HN 0.234 nan 8.150 nan 0.000 0.451 251 A N -1.214 121.583 122.820 -0.039 0.000 2.345 251 A HA 0.253 4.573 4.320 0.000 0.000 0.225 251 A C 1.685 179.218 177.584 -0.085 0.000 1.243 251 A CA 0.784 52.781 52.037 -0.067 0.000 0.875 251 A CB -0.319 18.637 19.000 -0.074 0.000 0.929 251 A HN 0.513 nan 8.150 nan 0.000 0.502 252 K N 0.568 120.929 120.400 -0.065 0.000 2.059 252 K HA -0.205 4.115 4.320 0.000 0.000 0.212 252 K C 0.380 176.929 176.600 -0.085 0.000 1.050 252 K CA 1.961 58.210 56.287 -0.064 0.000 0.927 252 K CB -0.049 32.424 32.500 -0.045 0.000 0.714 252 K HN 0.414 nan 8.250 nan 0.000 0.447 253 D N 0.109 120.447 120.400 -0.102 0.000 2.328 253 D HA 0.084 4.724 4.640 0.000 0.000 0.221 253 D C 0.095 176.297 176.300 -0.163 0.000 1.072 253 D CA 0.315 54.246 54.000 -0.114 0.000 0.850 253 D CB 0.224 40.957 40.800 -0.112 0.000 0.922 253 D HN 0.236 nan 8.370 nan 0.000 0.516 254 I N 1.228 121.686 120.570 -0.188 0.000 2.385 254 I HA 0.216 4.386 4.170 0.000 0.000 0.294 254 I C 0.562 176.577 176.117 -0.171 0.000 0.988 254 I CA -0.769 60.395 61.300 -0.226 0.000 1.265 254 I CB 1.876 39.736 38.000 -0.234 0.000 1.388 254 I HN -0.352 nan 8.210 nan 0.000 0.480 255 I N 6.210 126.693 120.570 -0.145 0.000 2.416 255 I HA 0.230 4.400 4.170 0.000 0.000 0.288 255 I C 0.099 176.088 176.117 -0.214 0.000 1.051 255 I CA -0.111 61.044 61.300 -0.241 0.000 1.375 255 I CB 0.281 38.204 38.000 -0.129 0.000 1.407 255 I HN 0.475 nan 8.210 nan 0.000 0.516 256 R N 6.250 126.486 120.500 -0.440 0.000 2.388 256 R HA 0.452 4.792 4.340 0.000 0.000 0.314 256 R C -1.528 174.621 176.300 -0.253 0.000 0.959 256 R CA -0.706 55.255 56.100 -0.232 0.000 0.851 256 R CB 1.379 31.556 30.300 -0.205 0.000 1.168 256 R HN 0.431 nan 8.270 nan 0.000 0.472 257 Y N 3.055 123.371 120.300 0.026 0.000 2.342 257 Y HA 0.384 4.934 4.550 0.000 0.000 0.334 257 Y C 0.440 176.382 175.900 0.071 0.000 1.067 257 Y CA -1.026 57.139 58.100 0.108 0.000 1.128 257 Y CB 1.358 39.872 38.460 0.091 0.000 1.200 257 Y HN 0.262 nan 8.280 nan 0.000 0.464 258 I N 5.423 126.134 120.570 0.234 0.000 2.330 258 I HA 0.239 4.409 4.170 0.000 0.000 0.289 258 I C -0.728 175.475 176.117 0.143 0.000 1.001 258 I CA -0.911 60.527 61.300 0.230 0.000 1.193 258 I CB 0.917 39.115 38.000 0.330 0.000 1.345 258 I HN 0.435 nan 8.210 nan 0.000 0.461 259 I N 5.553 126.131 120.570 0.014 0.000 2.354 259 I HA 0.399 4.569 4.170 0.000 0.000 0.286 259 I C 0.848 176.694 176.117 -0.452 0.000 1.007 259 I CA -0.391 60.778 61.300 -0.218 0.000 1.167 259 I CB 0.973 38.839 38.000 -0.223 0.000 1.320 259 I HN 0.560 nan 8.210 nan 0.000 0.458 260 G N 6.472 114.695 108.800 -0.961 0.000 2.420 260 G HA2 0.648 4.608 3.960 0.000 0.000 0.284 260 G HA3 0.648 4.608 3.960 0.000 0.000 0.284 260 G C -0.722 173.673 174.900 -0.842 0.000 1.177 260 G CA -0.311 43.649 45.100 -1.899 0.000 0.841 260 G HN 0.564 nan 8.290 nan 0.000 0.527 261 I N 0.360 120.618 120.570 -0.519 0.000 2.828 261 I HA 0.711 4.881 4.170 0.000 0.000 0.302 261 I C 0.470 176.573 176.117 -0.024 0.000 1.101 261 I CA 0.279 61.457 61.300 -0.204 0.000 1.031 261 I CB 2.044 39.968 38.000 -0.128 0.000 1.231 261 I HN 1.194 nan 8.210 nan 0.000 0.427 262 G N 5.059 113.876 108.800 0.028 0.000 2.757 262 G HA2 -0.189 3.771 3.960 0.000 0.000 0.638 262 G HA3 -0.189 3.771 3.960 0.000 0.000 0.638 262 G C -0.257 174.723 174.900 0.134 0.000 1.344 262 G CA -0.107 45.058 45.100 0.109 0.000 0.855 262 G HN 0.727 nan 8.290 nan 0.000 0.537 263 K N -0.271 120.198 120.400 0.115 0.000 2.358 263 K HA 0.159 4.479 4.320 0.000 0.000 0.197 263 K C 0.784 177.328 176.600 -0.094 0.000 1.025 263 K CA 0.301 56.580 56.287 -0.013 0.000 1.104 263 K CB 0.393 32.823 32.500 -0.117 0.000 0.855 263 K HN 0.624 nan 8.250 nan 0.000 0.531 264 H N -0.870 118.277 119.070 0.129 0.000 2.528 264 H HA 0.065 4.622 4.556 0.000 0.000 0.282 264 H C 0.907 176.324 175.328 0.148 0.000 1.097 264 H CA -0.214 55.902 56.048 0.112 0.000 1.121 264 H CB 0.244 30.064 29.762 0.097 0.000 1.590 264 H HN 0.105 nan 8.280 nan 0.000 0.553 265 F N 2.019 122.053 119.950 0.140 0.000 2.128 265 F HA 0.003 4.530 4.527 0.000 0.000 0.295 265 F C 0.735 176.588 175.800 0.089 0.000 1.100 265 F CA 1.079 59.147 58.000 0.114 0.000 1.260 265 F CB 0.405 39.458 39.000 0.087 0.000 1.009 265 F HN -0.048 nan 8.300 nan 0.000 0.476 266 Q N 1.607 121.328 119.800 -0.131 0.000 2.462 266 Q HA 0.298 4.638 4.340 0.000 0.000 0.247 266 Q C -0.596 175.358 176.000 -0.076 0.000 1.044 266 Q CA -0.372 55.298 55.803 -0.222 0.000 0.803 266 Q CB 1.103 29.762 28.738 -0.132 0.000 1.190 266 Q HN 0.352 nan 8.270 nan 0.000 0.507 267 T N -2.731 111.777 114.554 -0.076 0.000 2.864 267 T HA 0.328 4.678 4.350 0.000 0.000 0.289 267 T C 0.903 175.580 174.700 -0.037 0.000 1.082 267 T CA -0.896 61.188 62.100 -0.027 0.000 1.009 267 T CB 1.817 70.695 68.868 0.018 0.000 1.234 267 T HN 0.334 nan 8.240 nan 0.000 0.526 268 K N 0.168 120.556 120.400 -0.020 0.000 2.059 268 K HA -0.233 4.087 4.320 0.000 0.000 0.212 268 K C 1.774 178.359 176.600 -0.024 0.000 1.050 268 K CA 2.302 58.576 56.287 -0.021 0.000 0.927 268 K CB -0.250 32.245 32.500 -0.010 0.000 0.714 268 K HN 0.673 nan 8.250 nan 0.000 0.447 269 E N -0.404 119.790 120.200 -0.009 0.000 2.208 269 E HA -0.102 4.248 4.350 0.000 0.000 0.193 269 E C 1.841 178.430 176.600 -0.019 0.000 0.988 269 E CA 1.397 57.794 56.400 -0.004 0.000 0.828 269 E CB 0.116 29.828 29.700 0.019 0.000 0.763 269 E HN 0.383 nan 8.360 nan 0.000 0.478 270 S N -0.563 115.113 115.700 -0.040 0.000 2.524 270 S HA -0.022 4.448 4.470 0.000 0.000 0.216 270 S C 1.941 176.470 174.600 -0.118 0.000 0.987 270 S CA 0.104 58.258 58.200 -0.076 0.000 0.909 270 S CB 0.136 63.269 63.200 -0.111 0.000 0.781 270 S HN 0.170 nan 8.310 nan 0.000 0.521 271 Q N 1.399 121.139 119.800 -0.099 0.000 2.061 271 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 271 Q C 1.944 177.900 176.000 -0.073 0.000 0.984 271 Q CA 1.888 57.634 55.803 -0.094 0.000 0.846 271 Q CB -0.175 28.519 28.738 -0.074 0.000 0.902 271 Q HN 0.728 nan 8.270 nan 0.000 0.421 272 E N -0.878 119.277 120.200 -0.076 0.000 2.152 272 E HA -0.115 4.236 4.350 0.000 0.000 0.192 272 E C 1.952 178.502 176.600 -0.083 0.000 0.983 272 E CA 1.438 57.799 56.400 -0.065 0.000 0.818 272 E CB 0.136 29.799 29.700 -0.061 0.000 0.758 272 E HN 0.403 nan 8.360 nan 0.000 0.467 273 T N 1.685 116.143 114.554 -0.159 0.000 2.737 273 T HA -0.081 4.269 4.350 0.000 0.000 0.265 273 T C 2.007 176.311 174.700 -0.659 0.000 1.038 273 T CA 0.730 62.595 62.100 -0.391 0.000 1.144 273 T CB -0.143 68.525 68.868 -0.333 0.000 0.866 273 T HN 0.088 nan 8.240 nan 0.000 0.434 274 L N 0.069 121.090 121.223 -0.337 0.000 2.141 274 L HA -0.083 4.257 4.340 0.000 0.000 0.209 274 L C 2.558 179.388 176.870 -0.067 0.000 1.094 274 L CA 1.475 56.214 54.840 -0.169 0.000 0.763 274 L CB -0.612 41.368 42.059 -0.130 0.000 0.908 274 L HN 0.359 nan 8.230 nan 0.000 0.437 275 H N 0.443 119.433 119.070 -0.133 0.000 2.357 275 H HA -0.179 4.377 4.556 0.000 0.000 0.301 275 H C 2.381 177.672 175.328 -0.062 0.000 1.082 275 H CA 1.741 57.748 56.048 -0.068 0.000 1.342 275 H CB 0.226 29.953 29.762 -0.059 0.000 1.389 275 H HN 0.077 nan 8.280 nan 0.000 0.511 276 K N -0.637 119.765 120.400 0.003 0.000 2.057 276 K HA -0.137 4.183 4.320 0.000 0.000 0.207 276 K C 1.593 178.206 176.600 0.021 0.000 1.049 276 K CA 1.586 57.867 56.287 -0.010 0.000 0.931 276 K CB -0.091 32.388 32.500 -0.034 0.000 0.714 276 K HN 0.206 nan 8.250 nan 0.000 0.440 277 F N 0.815 120.691 119.950 -0.124 0.000 2.186 277 F HA 0.096 4.623 4.527 0.000 0.000 0.299 277 F C 1.301 176.997 175.800 -0.174 0.000 1.090 277 F CA 0.151 58.040 58.000 -0.185 0.000 1.307 277 F CB -1.018 37.868 39.000 -0.190 0.000 1.019 277 F HN -0.051 nan 8.300 nan 0.000 0.489 278 A N -0.080 122.750 122.820 0.016 0.000 2.351 278 A HA 0.406 4.726 4.320 0.000 0.000 0.257 278 A C 0.764 178.184 177.584 -0.272 0.000 1.087 278 A CA -0.320 51.655 52.037 -0.105 0.000 0.798 278 A CB 0.017 18.991 19.000 -0.043 0.000 1.033 278 A HN 0.121 nan 8.150 nan 0.000 0.488 279 S N 0.866 116.227 115.700 -0.565 0.000 2.584 279 S HA 0.259 4.729 4.470 0.000 0.000 0.270 279 S C 0.164 174.491 174.600 -0.455 0.000 1.346 279 S CA -0.233 57.490 58.200 -0.795 0.000 1.018 279 S CB 0.246 62.367 63.200 -1.799 0.000 0.899 279 S HN 0.569 nan 8.310 nan 0.000 0.542 280 K N 2.283 122.566 120.400 -0.195 0.000 2.156 280 K HA 0.467 4.787 4.320 0.000 0.000 0.254 280 K C -2.627 174.122 176.600 0.248 0.000 0.950 280 K CA -2.511 53.788 56.287 0.021 0.000 0.849 280 K CB 0.444 32.938 32.500 -0.011 0.000 1.100 280 K HN 0.349 nan 8.250 nan 0.000 0.434 281 P HA 0.099 nan 4.420 nan 0.000 0.271 281 P C 0.204 177.593 177.300 0.148 0.000 1.216 281 P CA -0.106 63.073 63.100 0.132 0.000 0.771 281 P CB 0.787 32.556 31.700 0.115 0.000 0.864 282 A N 3.363 126.197 122.820 0.023 0.000 1.972 282 A HA -0.182 4.138 4.320 0.000 0.000 0.219 282 A C 2.164 179.797 177.584 0.080 0.000 1.169 282 A CA 2.006 54.052 52.037 0.015 0.000 0.635 282 A CB -1.509 17.399 19.000 -0.154 0.000 0.810 282 A HN 0.646 nan 8.150 nan 0.000 0.446 283 S N -0.166 115.576 115.700 0.071 0.000 2.440 283 S HA -0.172 4.298 4.470 0.000 0.000 0.240 283 S C 1.242 175.840 174.600 -0.005 0.000 1.014 283 S CA 1.490 59.718 58.200 0.047 0.000 0.980 283 S CB -0.257 62.972 63.200 0.048 0.000 0.775 283 S HN 0.592 nan 8.310 nan 0.000 0.499 284 E N -0.327 119.834 120.200 -0.066 0.000 2.472 284 E HA 0.259 4.609 4.350 0.000 0.000 0.196 284 E C 0.381 176.634 176.600 -0.579 0.000 1.033 284 E CA 0.229 56.446 56.400 -0.305 0.000 0.886 284 E CB -0.016 29.423 29.700 -0.436 0.000 0.944 284 E HN 0.709 nan 8.360 nan 0.000 0.492 285 F N -0.305 119.571 119.950 -0.122 0.000 2.784 285 F HA 0.129 4.656 4.527 0.000 0.000 0.323 285 F C 0.723 176.491 175.800 -0.054 0.000 1.085 285 F CA -0.157 57.714 58.000 -0.217 0.000 1.196 285 F CB 0.870 39.621 39.000 -0.414 0.000 1.053 285 F HN -0.305 nan 8.300 nan 0.000 0.578 286 V N 3.172 123.168 119.914 0.135 0.000 2.432 286 V HA 0.296 4.417 4.120 0.000 0.000 0.271 286 V C -0.002 176.163 176.094 0.118 0.000 1.046 286 V CA -0.334 62.065 62.300 0.165 0.000 0.945 286 V CB 0.623 32.544 31.823 0.164 0.000 0.992 286 V HN -0.028 nan 8.190 nan 0.000 0.471 287 K N 4.451 124.897 120.400 0.077 0.000 2.433 287 K HA 0.644 4.964 4.320 0.000 0.000 0.252 287 K C -1.264 175.299 176.600 -0.062 0.000 1.015 287 K CA -0.856 55.404 56.287 -0.045 0.000 0.860 287 K CB 2.798 35.080 32.500 -0.363 0.000 1.359 287 K HN 0.287 nan 8.250 nan 0.000 0.452 288 I N 2.677 123.216 120.570 -0.050 0.000 2.362 288 I HA 0.186 4.356 4.170 0.000 0.000 0.289 288 I C 1.668 177.726 176.117 -0.099 0.000 0.994 288 I CA -0.505 60.734 61.300 -0.101 0.000 1.158 288 I CB 1.052 39.056 38.000 0.006 0.000 1.315 288 I HN 0.624 nan 8.210 nan 0.000 0.451 289 L N 5.052 126.137 121.223 -0.229 0.000 2.042 289 L HA -0.219 4.121 4.340 0.000 0.000 0.210 289 L C 2.070 178.869 176.870 -0.120 0.000 1.076 289 L CA 1.799 56.475 54.840 -0.273 0.000 0.749 289 L CB -0.053 41.736 42.059 -0.451 0.000 0.893 289 L HN 0.732 nan 8.230 nan 0.000 0.432 290 D N -1.304 119.046 120.400 -0.083 0.000 2.149 290 D HA -0.201 4.439 4.640 0.000 0.000 0.198 290 D C 1.711 178.021 176.300 0.018 0.000 0.990 290 D CA 1.921 55.904 54.000 -0.028 0.000 0.839 290 D CB 0.245 41.031 40.800 -0.023 0.000 0.948 290 D HN 0.416 nan 8.370 nan 0.000 0.460 291 T N -0.118 114.462 114.554 0.044 0.000 2.732 291 T HA -0.098 4.252 4.350 0.000 0.000 0.261 291 T C 1.600 176.380 174.700 0.134 0.000 1.040 291 T CA 0.586 62.735 62.100 0.081 0.000 1.145 291 T CB -0.559 68.368 68.868 0.098 0.000 0.866 291 T HN 0.124 nan 8.240 nan 0.000 0.427 292 F N 2.648 122.590 119.950 -0.012 0.000 2.171 292 F HA -0.078 4.449 4.527 0.000 0.000 0.300 292 F C 2.383 178.246 175.800 0.106 0.000 1.090 292 F CA 1.293 59.312 58.000 0.032 0.000 1.293 292 F CB -0.313 38.690 39.000 0.005 0.000 1.013 292 F HN 0.350 nan 8.300 nan 0.000 0.486 293 E N -0.208 120.082 120.200 0.151 0.000 2.338 293 E HA -0.202 4.148 4.350 0.000 0.000 0.197 293 E C 1.553 178.163 176.600 0.016 0.000 1.007 293 E CA 1.134 57.638 56.400 0.172 0.000 0.849 293 E CB -0.453 29.390 29.700 0.238 0.000 0.774 293 E HN 0.388 nan 8.360 nan 0.000 0.506 294 K N 0.616 121.008 120.400 -0.013 0.000 2.426 294 K HA 0.200 4.520 4.320 0.000 0.000 0.193 294 K C 0.206 176.766 176.600 -0.067 0.000 1.028 294 K CA -0.031 56.237 56.287 -0.031 0.000 1.047 294 K CB 0.257 32.751 32.500 -0.009 0.000 0.821 294 K HN 0.131 nan 8.250 nan 0.000 0.513 295 L N 1.905 123.052 121.223 -0.127 0.000 2.315 295 L HA 0.127 4.467 4.340 0.000 0.000 0.283 295 L C 1.089 177.871 176.870 -0.146 0.000 1.089 295 L CA -0.139 54.614 54.840 -0.145 0.000 0.833 295 L CB 0.757 42.679 42.059 -0.227 0.000 1.170 295 L HN 0.023 nan 8.230 nan 0.000 0.442 296 K N 1.733 122.077 120.400 -0.094 0.000 2.217 296 K HA -0.092 4.229 4.320 0.000 0.000 0.202 296 K C 0.935 177.487 176.600 -0.080 0.000 1.051 296 K CA 0.965 57.202 56.287 -0.082 0.000 0.952 296 K CB 0.092 32.560 32.500 -0.053 0.000 0.736 296 K HN 0.726 nan 8.250 nan 0.000 0.453 297 D N 1.329 121.686 120.400 -0.073 0.000 2.323 297 D HA -0.086 4.554 4.640 0.000 0.000 0.239 297 D C 1.616 177.872 176.300 -0.072 0.000 1.129 297 D CA 0.084 54.054 54.000 -0.049 0.000 0.865 297 D CB 0.111 40.901 40.800 -0.018 0.000 0.913 297 D HN 0.025 nan 8.370 nan 0.000 0.517 298 L N 1.116 122.247 121.223 -0.152 0.000 2.012 298 L HA -0.165 4.175 4.340 0.000 0.000 0.210 298 L C 1.991 178.802 176.870 -0.098 0.000 1.073 298 L CA 1.626 56.329 54.840 -0.228 0.000 0.748 298 L CB -0.925 40.927 42.059 -0.345 0.000 0.891 298 L HN 0.152 nan 8.230 nan 0.000 0.431 299 c N -0.892 117.658 118.600 -0.084 0.000 2.435 299 c HA -0.099 4.471 4.570 0.000 0.000 0.279 299 c C 2.546 176.717 174.090 0.135 0.000 1.321 299 c CA 1.138 57.445 56.329 -0.038 0.000 1.752 299 c CB -1.533 40.924 42.510 -0.089 0.000 1.959 299 c HN 0.639 nan 8.230 nan 0.000 0.500 300 T N 0.407 115.011 114.554 0.084 0.000 2.708 300 T HA -0.202 4.148 4.350 0.000 0.000 0.266 300 T C 1.792 176.567 174.700 0.126 0.000 1.037 300 T CA 1.507 63.670 62.100 0.105 0.000 1.146 300 T CB -0.280 68.626 68.868 0.064 0.000 0.865 300 T HN 0.660 nan 8.240 nan 0.000 0.435 301 E N 0.712 120.980 120.200 0.112 0.000 2.072 301 E HA -0.050 4.300 4.350 0.000 0.000 0.191 301 E C 2.149 178.869 176.600 0.199 0.000 0.985 301 E CA 0.699 57.189 56.400 0.149 0.000 0.801 301 E CB -0.147 29.649 29.700 0.160 0.000 0.750 301 E HN 0.440 nan 8.360 nan 0.000 0.452 302 L N 0.584 121.913 121.223 0.177 0.000 2.201 302 L HA -0.165 4.175 4.340 0.000 0.000 0.212 302 L C 2.596 179.616 176.870 0.249 0.000 1.105 302 L CA 0.832 55.781 54.840 0.183 0.000 0.775 302 L CB -0.280 41.884 42.059 0.175 0.000 0.913 302 L HN 0.182 nan 8.230 nan 0.000 0.440 303 Q N 0.847 120.785 119.800 0.230 0.000 2.167 303 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 303 Q C 0.689 176.763 176.000 0.123 0.000 0.970 303 Q CA 0.526 56.393 55.803 0.107 0.000 0.855 303 Q CB 0.007 28.798 28.738 0.087 0.000 0.911 303 Q HN 0.454 nan 8.270 nan 0.000 0.438 304 K N 1.913 122.419 120.400 0.176 0.000 2.504 304 K HA -0.125 4.195 4.320 0.000 0.000 0.278 304 K C 0.399 177.136 176.600 0.227 0.000 1.025 304 K CA 0.725 57.124 56.287 0.187 0.000 1.093 304 K CB 0.343 32.966 32.500 0.205 0.000 0.873 304 K HN 0.025 nan 8.250 nan 0.000 0.483 305 K N 3.127 123.645 120.400 0.195 0.000 2.380 305 K HA 0.100 4.420 4.320 0.000 0.000 0.198 305 K C 0.385 177.118 176.600 0.222 0.000 1.070 305 K CA -0.265 56.147 56.287 0.208 0.000 1.040 305 K CB -0.117 32.439 32.500 0.094 0.000 0.903 305 K HN 0.661 nan 8.250 nan 0.000 0.549 306 I N -0.162 120.528 120.570 0.202 0.000 2.460 306 I HA 0.569 4.739 4.170 0.000 0.000 0.298 306 I C -0.794 175.472 176.117 0.249 0.000 0.989 306 I CA -0.804 60.553 61.300 0.094 0.000 1.173 306 I CB 1.036 39.054 38.000 0.031 0.000 1.338 306 I HN 0.243 nan 8.210 nan 0.000 0.456 307 Y N 0.000 120.345 120.300 0.075 0.000 2.660 307 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 307 Y CA 0.000 58.157 58.100 0.095 0.000 1.940 307 Y CB 0.000 38.577 38.460 0.195 0.000 1.050 307 Y HN 0.000 nan 8.280 nan 0.000 0.758