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 3bqm_1_C 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 VI 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 3.910 3.960 -0.084 0.000 0.244 128 G C 0.000 174.827 174.900 -0.122 0.000 0.946 128 G CA 0.000 45.056 45.100 -0.073 0.000 0.502 129 N N 0.211 118.829 118.700 -0.136 0.000 2.529 129 N HA 0.517 5.207 4.740 -0.084 0.000 0.278 129 N C -0.650 174.697 175.510 -0.272 0.000 1.146 129 N CA 0.005 52.939 53.050 -0.193 0.000 0.980 129 N CB 1.999 40.394 38.487 -0.154 0.000 1.124 129 N HN 0.284 nan 8.380 nan 0.000 0.458 130 V N 1.784 121.448 119.914 -0.417 0.000 2.407 130 V HA 0.206 4.276 4.120 -0.084 0.000 0.291 130 V C -0.712 175.134 176.094 -0.414 0.000 1.018 130 V CA -0.881 61.132 62.300 -0.478 0.000 0.842 130 V CB 1.667 32.964 31.823 -0.877 0.000 0.996 130 V HN 0.462 nan 8.190 nan 0.000 0.426 131 D N 4.587 124.825 120.400 -0.270 0.000 2.317 131 D HA 0.522 5.112 4.640 -0.084 0.000 0.234 131 D C -0.501 175.867 176.300 0.114 0.000 1.112 131 D CA 0.074 53.913 54.000 -0.267 0.000 0.840 131 D CB 2.095 42.599 40.800 -0.493 0.000 1.078 131 D HN 0.429 nan 8.370 nan 0.000 0.486 132 L N 2.544 123.846 121.223 0.132 0.000 2.341 132 L HA 0.522 4.812 4.340 -0.084 0.000 0.278 132 L C -1.270 175.665 176.870 0.108 0.000 1.005 132 L CA -0.742 54.183 54.840 0.142 0.000 0.818 132 L CB 1.595 43.658 42.059 0.007 0.000 1.259 132 L HN 0.044 nan 8.230 nan 0.000 0.418 133 V N 4.957 124.896 119.914 0.042 0.000 2.417 133 V HA 0.373 4.443 4.120 -0.084 0.000 0.291 133 V C -0.439 175.597 176.094 -0.096 0.000 1.024 133 V CA -0.351 61.878 62.300 -0.119 0.000 0.861 133 V CB 1.421 33.121 31.823 -0.204 0.000 0.985 133 V HN 0.486 nan 8.190 nan 0.000 0.436 134 F N 5.299 125.316 119.950 0.111 0.000 2.424 134 F HA 0.461 4.935 4.527 -0.089 0.000 0.356 134 F C 0.002 175.936 175.800 0.223 0.000 1.110 134 F CA -0.339 57.767 58.000 0.177 0.000 1.161 134 F CB 1.147 40.229 39.000 0.137 0.000 1.115 134 F HN 0.286 nan 8.300 nan 0.000 0.507 135 L N 7.477 128.947 121.223 0.413 0.000 2.295 135 L HA 0.489 4.778 4.340 -0.084 0.000 0.281 135 L C -0.998 176.199 176.870 0.546 0.000 1.018 135 L CA -0.777 54.278 54.840 0.359 0.000 0.841 135 L CB -0.014 42.132 42.059 0.145 0.000 1.218 135 L HN 0.407 nan 8.230 nan 0.000 0.424 136 F N 1.764 121.938 119.950 0.373 0.000 2.482 136 F HA 0.544 5.014 4.527 -0.096 0.000 0.331 136 F C 0.038 175.854 175.800 0.026 0.000 1.115 136 F CA -1.106 57.038 58.000 0.240 0.000 0.955 136 F CB 0.772 39.820 39.000 0.081 0.000 1.136 136 F HN 0.416 nan 8.300 nan 0.000 0.452 137 D N 2.563 122.875 120.400 -0.146 0.000 2.450 137 D HA 0.187 4.777 4.640 -0.084 0.000 0.247 137 D C 0.574 176.793 176.300 -0.135 0.000 1.162 137 D CA 0.447 54.071 54.000 -0.628 0.000 0.879 137 D CB 1.597 42.238 40.800 -0.266 0.000 1.163 137 D HN 0.942 nan 8.370 nan 0.000 0.472 138 G N 2.146 110.812 108.800 -0.224 0.000 3.993 138 G HA2 0.137 4.047 3.960 -0.084 0.000 0.294 138 G HA3 0.137 4.047 3.960 -0.084 0.000 0.294 138 G C 0.461 175.394 174.900 0.055 0.000 1.043 138 G CA 0.021 45.165 45.100 0.073 0.000 0.839 138 G HN 0.518 nan 8.290 nan 0.000 0.516 139 S N -0.798 114.880 115.700 -0.038 0.000 2.587 139 S HA 0.128 4.548 4.470 -0.084 0.000 0.260 139 S C 1.646 176.232 174.600 -0.024 0.000 1.353 139 S CA -0.250 57.916 58.200 -0.057 0.000 0.995 139 S CB 1.032 64.183 63.200 -0.081 0.000 0.912 139 S HN 0.174 nan 8.310 nan 0.000 0.568 140 M N 1.541 121.076 119.600 -0.108 0.000 2.446 140 M HA -0.124 4.306 4.480 -0.084 0.000 0.263 140 M C 1.991 178.245 176.300 -0.077 0.000 1.066 140 M CA 1.751 56.963 55.300 -0.146 0.000 1.087 140 M CB -0.608 31.921 32.600 -0.118 0.000 1.406 140 M HN 0.964 nan 8.290 nan 0.000 0.459 141 S N 0.298 115.974 115.700 -0.040 0.000 2.428 141 S HA 0.010 4.430 4.470 -0.084 0.000 0.230 141 S C 0.760 175.366 174.600 0.010 0.000 1.014 141 S CA 0.101 58.292 58.200 -0.015 0.000 0.957 141 S CB -0.726 62.423 63.200 -0.084 0.000 0.784 141 S HN 0.504 nan 8.310 nan 0.000 0.499 142 L N 3.093 124.343 121.223 0.045 0.000 2.418 142 L HA 0.206 4.496 4.340 -0.084 0.000 0.274 142 L C 0.518 177.417 176.870 0.048 0.000 1.135 142 L CA -0.413 54.441 54.840 0.023 0.000 0.870 142 L CB 0.428 42.528 42.059 0.069 0.000 1.154 142 L HN 0.268 nan 8.230 nan 0.000 0.462 143 Q N 4.591 124.353 119.800 -0.064 0.000 2.421 143 Q HA 0.047 4.337 4.340 -0.084 0.000 0.255 143 Q C -1.458 174.530 176.000 -0.021 0.000 1.013 143 Q CA -1.430 54.346 55.803 -0.044 0.000 0.895 143 Q CB 0.449 29.142 28.738 -0.075 0.000 1.271 143 Q HN 0.344 nan 8.270 nan 0.000 0.460 144 P HA -0.239 nan 4.420 nan 0.000 0.216 144 P C 0.900 178.211 177.300 0.018 0.000 1.154 144 P CA 1.824 64.958 63.100 0.056 0.000 0.865 144 P CB 0.099 31.819 31.700 0.033 0.000 0.789 145 D N -0.203 120.175 120.400 -0.038 0.000 2.178 145 D HA -0.187 4.402 4.640 -0.084 0.000 0.202 145 D C 1.475 177.693 176.300 -0.136 0.000 0.974 145 D CA 1.196 55.159 54.000 -0.061 0.000 0.841 145 D CB -0.587 40.184 40.800 -0.047 0.000 0.953 145 D HN 0.270 nan 8.370 nan 0.000 0.478 146 E N -0.454 119.579 120.200 -0.278 0.000 2.072 146 E HA -0.090 4.210 4.350 -0.084 0.000 0.190 146 E C 1.914 178.249 176.600 -0.443 0.000 0.982 146 E CA 0.498 56.486 56.400 -0.687 0.000 0.803 146 E CB -0.334 28.588 29.700 -1.297 0.000 0.755 146 E HN 0.217 nan 8.360 nan 0.000 0.453 147 F N 2.196 121.901 119.950 -0.408 0.000 2.126 147 F HA -0.264 4.207 4.527 -0.093 0.000 0.299 147 F C 2.525 178.195 175.800 -0.217 0.000 1.096 147 F CA 1.822 59.625 58.000 -0.328 0.000 1.255 147 F CB -0.111 38.578 39.000 -0.518 0.000 0.997 147 F HN -0.062 nan 8.300 nan 0.000 0.479 148 Q N 0.792 120.521 119.800 -0.119 0.000 2.124 148 Q HA -0.181 4.108 4.340 -0.084 0.000 0.202 148 Q C 2.057 177.942 176.000 -0.192 0.000 0.977 148 Q CA 1.882 57.581 55.803 -0.173 0.000 0.850 148 Q CB -0.277 28.419 28.738 -0.071 0.000 0.901 148 Q HN 0.392 nan 8.270 nan 0.000 0.429 149 K N -0.354 119.973 120.400 -0.121 0.000 2.147 149 K HA -0.070 4.200 4.320 -0.084 0.000 0.205 149 K C 1.985 178.554 176.600 -0.052 0.000 1.049 149 K CA 1.261 57.519 56.287 -0.048 0.000 0.936 149 K CB -0.131 32.401 32.500 0.053 0.000 0.722 149 K HN 0.280 nan 8.250 nan 0.000 0.446 150 I N 1.033 121.542 120.570 -0.102 0.000 2.179 150 I HA -0.305 3.815 4.170 -0.084 0.000 0.242 150 I C 2.083 177.998 176.117 -0.337 0.000 1.088 150 I CA 1.285 62.492 61.300 -0.153 0.000 1.357 150 I CB -0.274 37.616 38.000 -0.184 0.000 1.051 150 I HN 0.116 nan 8.210 nan 0.000 0.409 151 L N 0.157 121.074 121.223 -0.509 0.000 2.046 151 L HA -0.228 4.062 4.340 -0.084 0.000 0.208 151 L C 2.199 178.826 176.870 -0.406 0.000 1.077 151 L CA 1.197 55.699 54.840 -0.563 0.000 0.747 151 L CB -0.816 40.914 42.059 -0.547 0.000 0.896 151 L HN 0.255 nan 8.230 nan 0.000 0.432 152 D N -0.009 120.217 120.400 -0.290 0.000 2.104 152 D HA -0.236 4.354 4.640 -0.084 0.000 0.194 152 D C 1.915 178.032 176.300 -0.305 0.000 0.994 152 D CA 1.312 55.160 54.000 -0.255 0.000 0.830 152 D CB -0.322 40.378 40.800 -0.167 0.000 0.959 152 D HN 0.210 nan 8.370 nan 0.000 0.452 153 F N 1.139 120.862 119.950 -0.379 0.000 2.095 153 F HA -0.179 4.297 4.527 -0.085 0.000 0.298 153 F C 2.385 177.876 175.800 -0.516 0.000 1.104 153 F CA 1.373 59.132 58.000 -0.402 0.000 1.232 153 F CB -0.285 38.570 39.000 -0.241 0.000 0.987 153 F HN -0.148 nan 8.300 nan 0.000 0.475 154 M N 0.090 119.305 119.600 -0.641 0.000 2.086 154 M HA -0.233 4.197 4.480 -0.084 0.000 0.261 154 M C 2.134 177.907 176.300 -0.877 0.000 1.067 154 M CA 1.893 56.537 55.300 -1.093 0.000 1.116 154 M CB -0.524 31.367 32.600 -1.182 0.000 1.348 154 M HN 0.044 nan 8.290 nan 0.000 0.407 155 K N 0.196 120.223 120.400 -0.621 0.000 2.057 155 K HA -0.146 4.123 4.320 -0.084 0.000 0.207 155 K C 1.541 177.844 176.600 -0.495 0.000 1.049 155 K CA 1.305 57.307 56.287 -0.475 0.000 0.931 155 K CB -0.252 32.035 32.500 -0.355 0.000 0.714 155 K HN 0.276 nan 8.250 nan 0.000 0.440 156 D N 0.645 120.656 120.400 -0.648 0.000 2.123 156 D HA -0.141 4.448 4.640 -0.084 0.000 0.196 156 D C 1.987 177.864 176.300 -0.705 0.000 0.992 156 D CA 0.973 54.459 54.000 -0.856 0.000 0.833 156 D CB -0.316 39.523 40.800 -1.602 0.000 0.954 156 D HN -0.062 nan 8.370 nan 0.000 0.455 157 V N 0.845 120.340 119.914 -0.698 0.000 2.295 157 V HA -0.240 3.830 4.120 -0.084 0.000 0.246 157 V C 2.540 178.472 176.094 -0.269 0.000 1.049 157 V CA 1.412 63.535 62.300 -0.294 0.000 1.024 157 V CB -0.395 31.253 31.823 -0.292 0.000 0.648 157 V HN 0.195 nan 8.190 nan 0.000 0.447 158 M N -0.779 118.538 119.600 -0.472 0.000 2.159 158 M HA -0.206 4.224 4.480 -0.084 0.000 0.263 158 M C 2.283 178.458 176.300 -0.208 0.000 1.063 158 M CA 1.843 56.779 55.300 -0.607 0.000 1.110 158 M CB -0.425 31.794 32.600 -0.634 0.000 1.374 158 M HN 0.221 nan 8.290 nan 0.000 0.411 159 K N 0.000 120.301 120.400 -0.165 0.000 2.057 159 K HA -0.186 4.084 4.320 -0.084 0.000 0.207 159 K C 2.034 178.637 176.600 0.006 0.000 1.049 159 K CA 1.175 57.425 56.287 -0.060 0.000 0.931 159 K CB -0.115 32.330 32.500 -0.093 0.000 0.714 159 K HN -0.031 nan 8.250 nan 0.000 0.440 160 K N 1.208 121.622 120.400 0.024 0.000 2.097 160 K HA -0.054 4.216 4.320 -0.084 0.000 0.206 160 K C 1.174 177.796 176.600 0.036 0.000 1.049 160 K CA 1.240 57.564 56.287 0.063 0.000 0.933 160 K CB 0.089 32.671 32.500 0.136 0.000 0.717 160 K HN 0.061 nan 8.250 nan 0.000 0.442 161 L N 1.319 122.565 121.223 0.039 0.000 2.791 161 L HA 0.214 4.503 4.340 -0.084 0.000 0.239 161 L C 0.104 177.116 176.870 0.237 0.000 1.203 161 L CA -0.514 54.370 54.840 0.074 0.000 1.002 161 L CB -0.015 42.009 42.059 -0.059 0.000 1.295 161 L HN 0.069 nan 8.230 nan 0.000 0.504 162 S N -0.543 115.280 115.700 0.206 0.000 2.573 162 S HA 0.008 4.428 4.470 -0.084 0.000 0.277 162 S C 0.982 175.716 174.600 0.222 0.000 1.346 162 S CA -0.390 57.968 58.200 0.264 0.000 1.034 162 S CB 0.341 63.639 63.200 0.164 0.000 0.879 162 S HN 0.541 nan 8.310 nan 0.000 0.528 163 N N -0.186 118.656 118.700 0.237 0.000 2.693 163 N HA -0.174 4.516 4.740 -0.084 0.000 0.249 163 N C 0.368 175.981 175.510 0.172 0.000 1.119 163 N CA 1.520 54.675 53.050 0.175 0.000 0.717 163 N CB -2.460 36.095 38.487 0.114 0.000 1.071 163 N HN 1.052 nan 8.380 nan 0.000 0.555 164 T N -5.019 109.670 114.554 0.226 0.000 2.797 164 T HA 0.476 4.776 4.350 -0.084 0.000 0.267 164 T C 1.180 175.997 174.700 0.195 0.000 0.986 164 T CA -0.228 62.004 62.100 0.219 0.000 0.999 164 T CB 1.064 70.111 68.868 0.299 0.000 1.508 164 T HN -0.098 nan 8.240 nan 0.000 0.595 165 S N -0.402 115.397 115.700 0.165 0.000 2.603 165 S HA 0.199 4.619 4.470 -0.084 0.000 0.220 165 S C -0.365 174.182 174.600 -0.088 0.000 0.967 165 S CA -0.139 58.074 58.200 0.023 0.000 0.920 165 S CB -0.698 62.473 63.200 -0.049 0.000 0.773 165 S HN 0.519 nan 8.310 nan 0.000 0.529 166 Y N 2.122 122.357 120.300 -0.108 0.000 2.359 166 Y HA 0.435 4.933 4.550 -0.086 0.000 0.330 166 Y C 0.580 176.198 175.900 -0.470 0.000 1.143 166 Y CA -0.393 57.487 58.100 -0.367 0.000 1.318 166 Y CB 0.390 38.568 38.460 -0.469 0.000 1.234 166 Y HN 0.088 nan 8.280 nan 0.000 0.522 167 Q N 2.508 121.998 119.800 -0.517 0.000 2.375 167 Q HA 0.606 4.896 4.340 -0.084 0.000 0.271 167 Q C -1.932 173.758 176.000 -0.517 0.000 1.074 167 Q CA -0.662 54.919 55.803 -0.371 0.000 0.808 167 Q CB 1.387 30.054 28.738 -0.119 0.000 1.327 167 Q HN 0.620 nan 8.270 nan 0.000 0.441 168 F N 0.688 120.619 119.950 -0.033 0.000 2.577 168 F HA 0.880 5.354 4.527 -0.089 0.000 0.318 168 F C -0.023 175.853 175.800 0.127 0.000 1.065 168 F CA -0.742 57.335 58.000 0.128 0.000 0.929 168 F CB 2.278 41.314 39.000 0.060 0.000 1.237 168 F HN 0.596 nan 8.300 nan 0.000 0.468 169 A N 0.990 123.709 122.820 -0.168 0.000 2.566 169 A HA 0.982 5.251 4.320 -0.084 0.000 0.292 169 A C -1.746 175.438 177.584 -0.666 0.000 1.112 169 A CA -0.654 50.943 52.037 -0.734 0.000 0.707 169 A CB 1.593 19.842 19.000 -1.252 0.000 1.302 169 A HN 1.209 nan 8.150 nan 0.000 0.409 170 A N 0.057 122.300 122.820 -0.962 0.000 2.455 170 A HA 0.715 4.985 4.320 -0.084 0.000 0.300 170 A C -1.459 176.050 177.584 -0.124 0.000 1.040 170 A CA -0.450 51.381 52.037 -0.343 0.000 0.697 170 A CB 1.562 20.403 19.000 -0.266 0.000 1.265 170 A HN 1.514 nan 8.150 nan 0.000 0.407 171 V N 2.334 122.304 119.914 0.092 0.000 2.525 171 V HA 0.407 4.477 4.120 -0.084 0.000 0.299 171 V C -0.099 175.873 176.094 -0.203 0.000 1.034 171 V CA -0.490 61.826 62.300 0.027 0.000 0.863 171 V CB 1.595 33.474 31.823 0.092 0.000 0.999 171 V HN 0.985 nan 8.190 nan 0.000 0.423 172 Q N 4.011 123.543 119.800 -0.446 0.000 2.261 172 Q HA 0.597 4.886 4.340 -0.084 0.000 0.252 172 Q C -1.357 174.512 176.000 -0.218 0.000 0.915 172 Q CA -0.496 54.794 55.803 -0.856 0.000 0.915 172 Q CB 1.365 29.703 28.738 -0.667 0.000 1.204 172 Q HN 0.732 nan 8.270 nan 0.000 0.421 173 F N 1.134 120.904 119.950 -0.301 0.000 2.551 173 F HA 0.726 5.199 4.527 -0.089 0.000 0.316 173 F C -0.431 175.330 175.800 -0.064 0.000 1.089 173 F CA -0.639 57.317 58.000 -0.073 0.000 0.915 173 F CB 1.845 40.907 39.000 0.102 0.000 1.186 173 F HN 0.474 nan 8.300 nan 0.000 0.456 174 S N 1.460 117.125 115.700 -0.058 0.000 3.962 174 S HA 0.214 4.633 4.470 -0.084 0.000 0.175 174 S C 1.158 175.737 174.600 -0.036 0.000 1.091 174 S CA 0.682 58.807 58.200 -0.124 0.000 1.174 174 S CB 0.399 63.508 63.200 -0.152 0.000 1.845 174 S HN 0.776 nan 8.310 nan 0.000 0.835 175 T N 1.278 115.758 114.554 -0.123 0.000 2.809 175 T HA 0.244 4.543 4.350 -0.084 0.000 0.260 175 T C 0.986 175.452 174.700 -0.390 0.000 1.039 175 T CA 1.149 63.158 62.100 -0.151 0.000 1.141 175 T CB -0.188 68.605 68.868 -0.125 0.000 0.869 175 T HN 0.340 nan 8.240 nan 0.000 0.437 176 S N -0.734 114.670 115.700 -0.494 0.000 2.786 176 S HA 0.647 5.067 4.470 -0.084 0.000 0.307 176 S C -1.776 172.268 174.600 -0.927 0.000 1.121 176 S CA -0.889 56.800 58.200 -0.851 0.000 0.975 176 S CB 0.537 63.475 63.200 -0.435 0.000 1.220 176 S HN 0.321 nan 8.310 nan 0.000 0.550 177 Y N 0.542 120.679 120.300 -0.271 0.000 2.391 177 Y HA 0.587 5.083 4.550 -0.089 0.000 0.341 177 Y C -0.040 175.587 175.900 -0.455 0.000 0.965 177 Y CA -0.839 56.966 58.100 -0.491 0.000 1.067 177 Y CB 1.485 39.316 38.460 -1.049 0.000 1.199 177 Y HN 0.460 nan 8.280 nan 0.000 0.450 178 K N 1.805 122.101 120.400 -0.174 0.000 2.507 178 K HA 0.374 4.644 4.320 -0.084 0.000 0.252 178 K C -1.183 175.431 176.600 0.024 0.000 0.943 178 K CA -0.552 55.701 56.287 -0.056 0.000 0.808 178 K CB 1.479 33.962 32.500 -0.028 0.000 1.142 178 K HN 0.732 nan 8.250 nan 0.000 0.426 179 T N 4.429 119.062 114.554 0.132 0.000 2.775 179 T HA 0.028 4.328 4.350 -0.084 0.000 0.281 179 T C 1.036 175.782 174.700 0.077 0.000 0.908 179 T CA -0.159 62.008 62.100 0.112 0.000 1.123 179 T CB 0.579 69.524 68.868 0.128 0.000 0.879 179 T HN 0.500 nan 8.240 nan 0.000 0.547 180 E N 2.358 122.598 120.200 0.067 0.000 2.107 180 E HA 0.021 4.320 4.350 -0.084 0.000 0.191 180 E C 0.432 177.181 176.600 0.249 0.000 0.982 180 E CA 0.965 57.463 56.400 0.163 0.000 0.809 180 E CB 0.101 29.958 29.700 0.262 0.000 0.756 180 E HN 0.802 nan 8.360 nan 0.000 0.459 181 F N 0.033 120.037 119.950 0.090 0.000 2.665 181 F HA 0.395 4.853 4.527 -0.115 0.000 0.308 181 F C -1.227 174.584 175.800 0.017 0.000 1.112 181 F CA -1.648 56.393 58.000 0.067 0.000 0.972 181 F CB 1.062 40.110 39.000 0.080 0.000 1.295 181 F HN -0.284 nan 8.300 nan 0.000 0.440 182 D N 1.811 122.314 120.400 0.171 0.000 2.487 182 D HA 0.345 4.934 4.640 -0.084 0.000 0.262 182 D C 0.610 176.997 176.300 0.144 0.000 1.130 182 D CA -0.716 53.258 54.000 -0.043 0.000 1.038 182 D CB 0.488 41.287 40.800 -0.003 0.000 1.142 182 D HN 0.495 nan 8.370 nan 0.000 0.575 183 F N -0.133 119.931 119.950 0.191 0.000 2.126 183 F HA -0.195 4.288 4.527 -0.072 0.000 0.299 183 F C 2.695 178.670 175.800 0.293 0.000 1.096 183 F CA 1.432 59.575 58.000 0.238 0.000 1.255 183 F CB -0.351 38.712 39.000 0.104 0.000 0.997 183 F HN 0.202 nan 8.300 nan 0.000 0.479 184 S N -0.053 115.878 115.700 0.384 0.000 2.359 184 S HA -0.217 4.202 4.470 -0.084 0.000 0.224 184 S C 1.628 176.412 174.600 0.305 0.000 1.035 184 S CA 1.630 60.002 58.200 0.287 0.000 1.018 184 S CB -0.426 62.900 63.200 0.211 0.000 0.876 184 S HN 0.372 nan 8.310 nan 0.000 0.448 185 D N 0.082 120.695 120.400 0.355 0.000 2.104 185 D HA -0.121 4.468 4.640 -0.084 0.000 0.194 185 D C 1.678 178.222 176.300 0.407 0.000 0.994 185 D CA 1.115 55.361 54.000 0.410 0.000 0.830 185 D CB -0.477 40.558 40.800 0.391 0.000 0.959 185 D HN 0.496 nan 8.370 nan 0.000 0.452 186 Y N 1.870 122.380 120.300 0.351 0.000 2.128 186 Y HA -0.250 4.246 4.550 -0.090 0.000 0.284 186 Y C 2.276 178.339 175.900 0.271 0.000 1.154 186 Y CA 1.259 59.533 58.100 0.291 0.000 1.149 186 Y CB -0.388 38.359 38.460 0.478 0.000 0.976 186 Y HN -0.213 nan 8.280 nan 0.000 0.505 187 V N 0.814 120.888 119.914 0.267 0.000 2.343 187 V HA -0.288 3.781 4.120 -0.084 0.000 0.247 187 V C 2.435 178.527 176.094 -0.003 0.000 1.051 187 V CA 2.109 64.487 62.300 0.129 0.000 1.036 187 V CB -0.563 31.388 31.823 0.213 0.000 0.654 187 V HN 0.298 nan 8.190 nan 0.000 0.451 188 K N -1.324 119.098 120.400 0.037 0.000 2.057 188 K HA -0.173 4.097 4.320 -0.084 0.000 0.207 188 K C 1.881 178.355 176.600 -0.210 0.000 1.049 188 K CA 1.719 57.947 56.287 -0.098 0.000 0.931 188 K CB -0.334 32.092 32.500 -0.124 0.000 0.714 188 K HN 0.622 nan 8.250 nan 0.000 0.440 189 W N 0.436 121.645 121.300 -0.152 0.000 2.644 189 W HA 0.100 4.715 4.660 -0.075 0.000 0.279 189 W C 0.503 176.866 176.519 -0.259 0.000 1.164 189 W CA -0.206 57.033 57.345 -0.175 0.000 1.457 189 W CB 0.263 29.625 29.460 -0.165 0.000 1.087 189 W HN -0.055 nan 8.180 nan 0.000 0.573 190 K N 1.033 121.288 120.400 -0.243 0.000 3.035 190 K HA -0.248 4.022 4.320 -0.084 0.000 0.262 190 K C -0.932 175.584 176.600 -0.141 0.000 1.024 190 K CA 1.055 57.095 56.287 -0.413 0.000 0.748 190 K CB -1.360 30.987 32.500 -0.255 0.000 1.247 190 K HN 0.073 nan 8.250 nan 0.000 0.482 191 D N -0.880 119.466 120.400 -0.090 0.000 2.346 191 D HA 0.210 4.800 4.640 -0.084 0.000 0.255 191 D C -2.010 174.195 176.300 -0.158 0.000 1.276 191 D CA -2.323 51.643 54.000 -0.057 0.000 0.941 191 D CB 1.437 42.266 40.800 0.048 0.000 1.199 191 D HN -0.215 nan 8.370 nan 0.000 0.537 192 P HA -0.139 nan 4.420 nan 0.000 0.216 192 P C 0.931 178.086 177.300 -0.241 0.000 1.153 192 P CA 1.045 64.013 63.100 -0.221 0.000 0.858 192 P CB 0.493 32.077 31.700 -0.195 0.000 0.789 193 D N -0.839 119.444 120.400 -0.195 0.000 2.092 193 D HA -0.166 4.424 4.640 -0.084 0.000 0.193 193 D C 1.965 178.126 176.300 -0.232 0.000 0.994 193 D CA 1.622 55.507 54.000 -0.191 0.000 0.828 193 D CB -0.669 40.042 40.800 -0.147 0.000 0.963 193 D HN -0.024 nan 8.370 nan 0.000 0.450 194 A N -0.069 122.598 122.820 -0.255 0.000 1.933 194 A HA -0.109 4.161 4.320 -0.084 0.000 0.218 194 A C 2.360 179.658 177.584 -0.477 0.000 1.175 194 A CA 1.053 52.866 52.037 -0.373 0.000 0.628 194 A CB -0.843 17.912 19.000 -0.409 0.000 0.814 194 A HN 0.374 nan 8.150 nan 0.000 0.444 195 L N -1.185 119.750 121.223 -0.479 0.000 2.141 195 L HA -0.058 4.232 4.340 -0.084 0.000 0.209 195 L C 1.608 178.366 176.870 -0.187 0.000 1.094 195 L CA 0.796 55.324 54.840 -0.519 0.000 0.763 195 L CB -0.209 41.279 42.059 -0.952 0.000 0.908 195 L HN 0.330 nan 8.230 nan 0.000 0.437 196 L N -0.461 120.670 121.223 -0.153 0.000 2.769 196 L HA 0.055 4.344 4.340 -0.084 0.000 0.240 196 L C 2.022 178.845 176.870 -0.078 0.000 1.163 196 L CA -0.064 54.764 54.840 -0.020 0.000 0.962 196 L CB -0.017 42.005 42.059 -0.061 0.000 1.258 196 L HN 0.161 nan 8.230 nan 0.000 0.513 197 K N -0.332 119.951 120.400 -0.194 0.000 2.283 197 K HA -0.151 4.118 4.320 -0.084 0.000 0.202 197 K C 1.137 177.541 176.600 -0.327 0.000 1.048 197 K CA 1.485 57.586 56.287 -0.310 0.000 0.948 197 K CB -0.014 32.212 32.500 -0.458 0.000 0.742 197 K HN 0.400 nan 8.250 nan 0.000 0.458 198 H N -0.302 118.759 119.070 -0.014 0.000 2.586 198 H HA 0.208 4.802 4.556 0.064 0.000 0.273 198 H C -0.439 174.929 175.328 0.068 0.000 0.997 198 H CA -0.405 55.654 56.048 0.018 0.000 1.177 198 H CB 0.687 30.454 29.762 0.009 0.000 1.471 198 H HN -0.114 nan 8.280 nan 0.000 0.538 199 V N 2.769 122.792 119.914 0.183 0.000 2.617 199 V HA -0.055 4.015 4.120 -0.084 0.000 0.304 199 V C 0.236 176.471 176.094 0.234 0.000 1.040 199 V CA 0.417 62.864 62.300 0.246 0.000 1.149 199 V CB 0.280 32.274 31.823 0.285 0.000 0.914 199 V HN 0.255 nan 8.190 nan 0.000 0.487 200 K N 3.737 124.267 120.400 0.216 0.000 2.376 200 K HA 0.329 4.598 4.320 -0.084 0.000 0.257 200 K C -0.325 176.337 176.600 0.103 0.000 0.939 200 K CA -0.654 55.717 56.287 0.140 0.000 0.809 200 K CB 1.417 33.957 32.500 0.068 0.000 1.121 200 K HN 0.830 nan 8.250 nan 0.000 0.425 201 H N 3.793 122.727 119.070 -0.226 0.000 3.082 201 H HA 0.039 4.542 4.556 -0.087 0.000 0.275 201 H C 0.966 176.063 175.328 -0.386 0.000 1.032 201 H CA -0.049 55.582 56.048 -0.694 0.000 1.477 201 H CB 0.533 29.648 29.762 -1.078 0.000 1.520 201 H HN 0.495 nan 8.280 nan 0.000 0.521 202 M N 4.402 123.948 119.600 -0.090 0.000 2.108 202 M HA -0.166 4.264 4.480 -0.084 0.000 0.261 202 M C 1.105 177.252 176.300 -0.255 0.000 1.066 202 M CA 1.314 56.528 55.300 -0.145 0.000 1.107 202 M CB 0.069 32.603 32.600 -0.110 0.000 1.356 202 M HN 0.776 nan 8.290 nan 0.000 0.406 203 L N -0.309 120.683 121.223 -0.385 0.000 3.730 203 L HA -0.268 4.022 4.340 -0.084 0.000 0.410 203 L C -0.084 176.643 176.870 -0.239 0.000 1.234 203 L CA -0.252 54.313 54.840 -0.458 0.000 0.911 203 L CB -2.138 39.609 42.059 -0.520 0.000 1.942 203 L HN 0.313 nan 8.230 nan 0.000 0.860 204 L N -1.894 119.227 121.223 -0.171 0.000 2.845 204 L HA 0.542 4.832 4.340 -0.084 0.000 0.223 204 L C 0.846 177.664 176.870 -0.087 0.000 1.981 204 L CA -0.965 53.803 54.840 -0.119 0.000 2.671 204 L CB 0.161 42.153 42.059 -0.113 0.000 2.610 204 L HN -0.039 nan 8.230 nan 0.000 0.629 205 L N -0.881 120.305 121.223 -0.061 0.000 2.891 205 L HA 0.380 4.670 4.340 -0.084 0.000 0.216 205 L C -0.299 176.571 176.870 -0.001 0.000 1.209 205 L CA -0.223 54.606 54.840 -0.017 0.000 0.957 205 L CB 0.506 42.573 42.059 0.014 0.000 1.876 205 L HN 0.411 nan 8.230 nan 0.000 0.532 206 T N 0.162 114.763 114.554 0.079 0.000 3.418 206 T HA 0.219 4.518 4.350 -0.084 0.000 0.315 206 T C -0.424 174.468 174.700 0.320 0.000 1.447 206 T CA -0.474 61.725 62.100 0.166 0.000 1.641 206 T CB -0.293 68.650 68.868 0.126 0.000 0.904 206 T HN 0.265 nan 8.240 nan 0.000 0.640 207 N N 1.924 120.857 118.700 0.389 0.000 3.124 207 N HA 0.122 4.811 4.740 -0.084 0.000 0.284 207 N C 1.311 176.997 175.510 0.292 0.000 1.209 207 N CA -0.057 53.213 53.050 0.367 0.000 1.149 207 N CB 0.739 39.442 38.487 0.360 0.000 1.434 207 N HN 0.398 nan 8.380 nan 0.000 0.529 208 T N -0.569 114.054 114.554 0.114 0.000 2.821 208 T HA -0.059 4.240 4.350 -0.084 0.000 0.267 208 T C 1.557 175.972 174.700 -0.474 0.000 1.046 208 T CA 0.987 62.817 62.100 -0.449 0.000 1.139 208 T CB -0.178 68.273 68.868 -0.694 0.000 0.871 208 T HN 0.331 nan 8.240 nan 0.000 0.454 209 F N 1.683 121.571 119.950 -0.104 0.000 2.075 209 F HA 0.059 4.535 4.527 -0.085 0.000 0.297 209 F C 2.789 178.538 175.800 -0.086 0.000 1.113 209 F CA 1.232 59.242 58.000 0.017 0.000 1.218 209 F CB -0.925 38.161 39.000 0.143 0.000 0.984 209 F HN 0.226 nan 8.300 nan 0.000 0.472 210 G N -0.608 108.274 108.800 0.137 0.000 2.422 210 G HA2 -0.226 3.684 3.960 -0.084 0.000 0.218 210 G HA3 -0.226 3.684 3.960 -0.084 0.000 0.218 210 G C 1.847 176.378 174.900 -0.616 0.000 1.146 210 G CA 0.859 45.926 45.100 -0.054 0.000 0.769 210 G HN 0.470 nan 8.290 nan 0.000 0.547 211 A N 0.805 123.217 122.820 -0.681 0.000 1.877 211 A HA 0.021 4.291 4.320 -0.084 0.000 0.216 211 A C 2.414 179.713 177.584 -0.476 0.000 1.186 211 A CA 1.394 52.937 52.037 -0.824 0.000 0.620 211 A CB -0.396 18.051 19.000 -0.922 0.000 0.822 211 A HN 0.369 nan 8.150 nan 0.000 0.443 212 I N 0.022 120.354 120.570 -0.397 0.000 2.179 212 I HA -0.272 3.848 4.170 -0.084 0.000 0.242 212 I C 2.260 178.319 176.117 -0.097 0.000 1.088 212 I CA 1.201 62.372 61.300 -0.216 0.000 1.357 212 I CB -0.475 37.404 38.000 -0.201 0.000 1.051 212 I HN 0.351 nan 8.210 nan 0.000 0.409 213 N N 0.306 118.958 118.700 -0.081 0.000 2.104 213 N HA -0.271 4.419 4.740 -0.084 0.000 0.190 213 N C 1.904 177.388 175.510 -0.043 0.000 1.024 213 N CA 1.665 54.697 53.050 -0.030 0.000 0.853 213 N CB -0.471 38.020 38.487 0.006 0.000 1.008 213 N HN 0.419 nan 8.380 nan 0.000 0.424 214 Y N 2.060 122.205 120.300 -0.258 0.000 2.165 214 Y HA -0.197 4.295 4.550 -0.096 0.000 0.286 214 Y C 2.329 178.159 175.900 -0.117 0.000 1.155 214 Y CA 1.271 59.233 58.100 -0.229 0.000 1.164 214 Y CB -0.364 37.824 38.460 -0.454 0.000 0.978 214 Y HN -0.217 nan 8.280 nan 0.000 0.513 215 V N 0.575 120.484 119.914 -0.008 0.000 2.295 215 V HA -0.349 3.721 4.120 -0.084 0.000 0.246 215 V C 2.700 178.840 176.094 0.076 0.000 1.049 215 V CA 1.950 64.245 62.300 -0.009 0.000 1.024 215 V CB -1.586 30.279 31.823 0.069 0.000 0.648 215 V HN 0.591 nan 8.190 nan 0.000 0.447 216 A N 0.439 123.319 122.820 0.100 0.000 1.933 216 A HA -0.214 4.056 4.320 -0.084 0.000 0.218 216 A C 2.423 180.051 177.584 0.072 0.000 1.175 216 A CA 2.624 54.741 52.037 0.134 0.000 0.628 216 A CB -0.738 18.286 19.000 0.039 0.000 0.814 216 A HN 0.655 nan 8.150 nan 0.000 0.444 217 T N -4.287 110.254 114.554 -0.022 0.000 3.040 217 T HA 0.138 4.438 4.350 -0.084 0.000 0.252 217 T C 1.279 175.914 174.700 -0.108 0.000 1.064 217 T CA 0.877 62.950 62.100 -0.045 0.000 1.110 217 T CB 0.110 68.953 68.868 -0.043 0.000 0.921 217 T HN 0.380 nan 8.240 nan 0.000 0.480 218 E N 0.520 120.561 120.200 -0.266 0.000 2.490 218 E HA 0.259 4.559 4.350 -0.084 0.000 0.209 218 E C 1.618 178.012 176.600 -0.344 0.000 0.971 218 E CA 0.244 56.408 56.400 -0.393 0.000 0.988 218 E CB 1.105 30.312 29.700 -0.822 0.000 1.029 218 E HN 0.427 nan 8.360 nan 0.000 0.496 219 V N -0.366 119.387 119.914 -0.268 0.000 3.013 219 V HA 0.117 4.187 4.120 -0.084 0.000 0.238 219 V C 0.732 176.763 176.094 -0.104 0.000 1.161 219 V CA 0.228 62.380 62.300 -0.246 0.000 1.170 219 V CB -0.001 31.606 31.823 -0.360 0.000 0.917 219 V HN 0.045 nan 8.190 nan 0.000 0.478 220 F N 3.056 123.052 119.950 0.077 0.000 2.678 220 F HA 0.358 4.840 4.527 -0.074 0.000 0.358 220 F C 0.863 176.705 175.800 0.069 0.000 1.256 220 F CA 0.410 58.499 58.000 0.148 0.000 1.278 220 F CB -0.386 38.657 39.000 0.073 0.000 1.681 220 F HN -0.027 nan 8.300 nan 0.000 0.661 221 R N 1.242 121.868 120.500 0.209 0.000 2.574 221 R HA 0.136 4.426 4.340 -0.084 0.000 0.288 221 R C 1.059 177.430 176.300 0.119 0.000 1.004 221 R CA -0.631 55.542 56.100 0.122 0.000 0.895 221 R CB 1.747 32.086 30.300 0.066 0.000 1.191 221 R HN 0.531 nan 8.270 nan 0.000 0.444 222 E N 1.768 122.015 120.200 0.079 0.000 2.204 222 E HA -0.242 4.058 4.350 -0.084 0.000 0.195 222 E C 1.009 177.651 176.600 0.070 0.000 0.990 222 E CA 0.984 57.422 56.400 0.062 0.000 0.821 222 E CB 0.180 29.901 29.700 0.035 0.000 0.750 222 E HN 0.514 nan 8.360 nan 0.000 0.477 223 E N 1.009 121.248 120.200 0.065 0.000 2.338 223 E HA -0.095 4.205 4.350 -0.084 0.000 0.197 223 E C 1.519 178.169 176.600 0.082 0.000 1.007 223 E CA 0.609 57.046 56.400 0.062 0.000 0.849 223 E CB 0.138 29.866 29.700 0.047 0.000 0.774 223 E HN 0.441 nan 8.360 nan 0.000 0.506 224 L N -0.892 120.396 121.223 0.107 0.000 2.818 224 L HA 0.253 4.542 4.340 -0.084 0.000 0.243 224 L C 1.165 178.173 176.870 0.231 0.000 1.185 224 L CA 0.403 55.326 54.840 0.138 0.000 0.988 224 L CB 0.486 42.603 42.059 0.097 0.000 1.292 224 L HN 0.196 nan 8.230 nan 0.000 0.519 225 G N 0.307 109.229 108.800 0.202 0.000 2.176 225 G HA2 -0.236 3.673 3.960 -0.084 0.000 0.232 225 G HA3 -0.236 3.673 3.960 -0.084 0.000 0.232 225 G C 0.420 175.408 174.900 0.147 0.000 0.986 225 G CA -0.039 45.190 45.100 0.214 0.000 0.643 225 G HN 0.463 nan 8.290 nan 0.000 0.522 226 A N 0.182 123.074 122.820 0.121 0.000 2.425 226 A HA 0.699 4.969 4.320 -0.084 0.000 0.249 226 A C 0.705 178.221 177.584 -0.114 0.000 1.084 226 A CA 0.174 52.118 52.037 -0.155 0.000 0.781 226 A CB 0.265 19.288 19.000 0.039 0.000 1.019 226 A HN 0.495 nan 8.150 nan 0.000 0.490 227 R N 2.741 123.122 120.500 -0.197 0.000 2.229 227 R HA 0.294 4.584 4.340 -0.084 0.000 0.332 227 R C -2.033 174.210 176.300 -0.095 0.000 0.989 227 R CA -1.613 54.414 56.100 -0.121 0.000 0.842 227 R CB 1.011 31.226 30.300 -0.143 0.000 1.119 227 R HN 0.480 nan 8.270 nan 0.000 0.456 228 P HA -0.225 nan 4.420 nan 0.000 0.216 228 P C 0.439 177.700 177.300 -0.065 0.000 1.150 228 P CA 1.376 64.447 63.100 -0.049 0.000 0.843 228 P CB 0.215 31.895 31.700 -0.033 0.000 0.787 229 D N -0.794 119.565 120.400 -0.068 0.000 2.269 229 D HA 0.010 4.600 4.640 -0.084 0.000 0.208 229 D C 0.725 176.968 176.300 -0.094 0.000 0.963 229 D CA 0.210 54.167 54.000 -0.072 0.000 0.864 229 D CB -0.860 39.903 40.800 -0.061 0.000 0.936 229 D HN 0.098 nan 8.370 nan 0.000 0.505 230 A N 0.120 122.870 122.820 -0.117 0.000 2.386 230 A HA 0.418 4.688 4.320 -0.084 0.000 0.248 230 A C 0.484 177.981 177.584 -0.146 0.000 1.082 230 A CA -0.347 51.602 52.037 -0.147 0.000 0.789 230 A CB 0.108 18.993 19.000 -0.192 0.000 1.025 230 A HN 0.183 nan 8.150 nan 0.000 0.490 231 T N 2.650 117.114 114.554 -0.150 0.000 2.870 231 T HA 0.247 4.546 4.350 -0.084 0.000 0.300 231 T C 0.085 174.696 174.700 -0.148 0.000 0.989 231 T CA 0.238 62.255 62.100 -0.140 0.000 1.139 231 T CB 0.171 68.971 68.868 -0.112 0.000 0.920 231 T HN 0.527 nan 8.240 nan 0.000 0.537 232 K N 2.339 122.621 120.400 -0.196 0.000 2.211 232 K HA 0.582 4.852 4.320 -0.084 0.000 0.275 232 K C -0.895 175.633 176.600 -0.119 0.000 1.024 232 K CA -0.645 55.481 56.287 -0.268 0.000 0.887 232 K CB 1.357 33.381 32.500 -0.793 0.000 1.084 232 K HN 0.284 nan 8.250 nan 0.000 0.463 233 V N 4.153 124.133 119.914 0.109 0.000 2.588 233 V HA 0.367 4.437 4.120 -0.084 0.000 0.304 233 V C -1.166 175.099 176.094 0.285 0.000 1.042 233 V CA -1.027 61.383 62.300 0.183 0.000 0.877 233 V CB 1.746 33.693 31.823 0.207 0.000 0.996 233 V HN 0.526 nan 8.190 nan 0.000 0.425 234 L N 6.020 127.392 121.223 0.249 0.000 2.333 234 L HA 0.657 4.947 4.340 -0.084 0.000 0.280 234 L C -0.846 176.180 176.870 0.261 0.000 1.004 234 L CA -0.150 54.833 54.840 0.239 0.000 0.820 234 L CB 1.509 43.688 42.059 0.201 0.000 1.247 234 L HN 0.447 nan 8.230 nan 0.000 0.416 235 I N 6.926 127.618 120.570 0.204 0.000 2.330 235 I HA 0.335 4.455 4.170 -0.084 0.000 0.286 235 I C -0.180 176.120 176.117 0.305 0.000 1.025 235 I CA -0.290 61.178 61.300 0.280 0.000 1.197 235 I CB 1.005 39.169 38.000 0.274 0.000 1.358 235 I HN 0.527 nan 8.210 nan 0.000 0.467 236 I N 7.187 127.917 120.570 0.266 0.000 2.331 236 I HA 0.410 4.530 4.170 -0.084 0.000 0.292 236 I C -0.001 176.274 176.117 0.263 0.000 0.998 236 I CA -0.276 61.165 61.300 0.235 0.000 1.267 236 I CB 1.239 39.299 38.000 0.100 0.000 1.386 236 I HN 0.323 nan 8.210 nan 0.000 0.476 237 I N 5.434 126.204 120.570 0.333 0.000 2.410 237 I HA 0.408 4.528 4.170 -0.084 0.000 0.286 237 I C -0.190 176.098 176.117 0.285 0.000 1.009 237 I CA -0.187 61.273 61.300 0.265 0.000 1.111 237 I CB 1.977 40.137 38.000 0.267 0.000 1.262 237 I HN 0.504 nan 8.210 nan 0.000 0.443 238 T N 2.998 117.689 114.554 0.230 0.000 2.900 238 T HA 0.287 4.587 4.350 -0.084 0.000 0.303 238 T C -0.565 174.341 174.700 0.343 0.000 1.142 238 T CA -0.506 61.757 62.100 0.273 0.000 1.007 238 T CB 1.486 70.561 68.868 0.345 0.000 1.156 238 T HN 0.752 nan 8.240 nan 0.000 0.490 239 D N 1.273 121.861 120.400 0.312 0.000 2.501 239 D HA 0.357 4.947 4.640 -0.084 0.000 0.224 239 D C 0.446 176.693 176.300 -0.089 0.000 1.202 239 D CA -0.283 53.887 54.000 0.282 0.000 0.829 239 D CB 0.259 41.255 40.800 0.328 0.000 1.023 239 D HN 0.749 nan 8.370 nan 0.000 0.499 240 G N -0.425 108.415 108.800 0.067 0.000 2.646 240 G HA2 0.358 4.267 3.960 -0.084 0.000 0.291 240 G HA3 0.358 4.267 3.960 -0.084 0.000 0.291 240 G C -1.171 173.862 174.900 0.222 0.000 1.445 240 G CA -0.839 44.161 45.100 -0.166 0.000 0.814 240 G HN 0.008 nan 8.290 nan 0.000 0.495 241 E N -0.090 120.209 120.200 0.165 0.000 2.390 241 E HA 0.455 4.755 4.350 -0.084 0.000 0.261 241 E C 0.694 177.465 176.600 0.285 0.000 1.076 241 E CA -0.140 56.454 56.400 0.323 0.000 0.905 241 E CB 1.360 31.218 29.700 0.264 0.000 0.984 241 E HN 0.692 nan 8.360 nan 0.000 0.427 242 A N 1.418 124.454 122.820 0.360 0.000 2.511 242 A HA 0.036 4.306 4.320 -0.084 0.000 0.242 242 A C 1.019 178.776 177.584 0.289 0.000 1.069 242 A CA 0.166 52.408 52.037 0.340 0.000 0.763 242 A CB -0.028 19.271 19.000 0.500 0.000 1.001 242 A HN 0.731 nan 8.150 nan 0.000 0.498 243 T N -1.172 113.526 114.554 0.241 0.000 3.086 243 T HA 0.212 4.512 4.350 -0.084 0.000 0.250 243 T C 0.171 174.980 174.700 0.182 0.000 1.074 243 T CA 0.396 62.605 62.100 0.180 0.000 0.988 243 T CB -0.444 68.502 68.868 0.129 0.000 0.988 243 T HN 0.796 nan 8.240 nan 0.000 0.530 244 D N 1.285 121.837 120.400 0.253 0.000 2.689 244 D HA 0.650 5.239 4.640 -0.084 0.000 0.255 244 D C -0.431 176.000 176.300 0.218 0.000 1.113 244 D CA -0.759 53.371 54.000 0.217 0.000 1.115 244 D CB 1.395 42.336 40.800 0.234 0.000 1.334 244 D HN 0.272 nan 8.370 nan 0.000 0.621 245 S N -3.076 112.610 115.700 -0.023 0.000 2.671 245 S HA 0.900 5.319 4.470 -0.084 0.000 0.277 245 S C 0.233 174.334 174.600 -0.832 0.000 1.165 245 S CA -0.192 57.723 58.200 -0.475 0.000 0.822 245 S CB 1.731 64.787 63.200 -0.240 0.000 1.150 245 S HN 1.438 nan 8.310 nan 0.000 0.479 246 G N 0.954 109.013 108.800 -1.235 0.000 2.286 246 G HA2 0.295 4.205 3.960 -0.084 0.000 0.118 246 G HA3 0.295 4.205 3.960 -0.084 0.000 0.118 246 G C -1.644 172.957 174.900 -0.499 0.000 1.267 246 G CA -0.041 44.660 45.100 -0.665 0.000 1.171 246 G HN 1.684 nan 8.290 nan 0.000 0.465 247 N N -1.014 117.680 118.700 -0.010 0.000 2.416 247 N HA 0.615 5.305 4.740 -0.084 0.000 0.276 247 N C -0.034 175.697 175.510 0.368 0.000 1.261 247 N CA -0.404 52.803 53.050 0.261 0.000 0.790 247 N CB 1.657 40.203 38.487 0.097 0.000 1.554 247 N HN 1.307 nan 8.380 nan 0.000 0.481 248 I N -3.147 117.593 120.570 0.284 0.000 3.736 248 I HA 0.471 4.591 4.170 -0.084 0.000 0.338 248 I C -0.377 175.783 176.117 0.071 0.000 1.558 248 I CA -0.467 60.931 61.300 0.162 0.000 1.147 248 I CB 0.121 38.193 38.000 0.119 0.000 1.275 248 I HN 0.260 nan 8.210 nan 0.000 0.454 249 D N 2.792 123.229 120.400 0.063 0.000 2.158 249 D HA -0.219 4.371 4.640 -0.084 0.000 0.197 249 D C 2.295 178.596 176.300 0.002 0.000 0.995 249 D CA 1.881 55.893 54.000 0.021 0.000 0.846 249 D CB 0.127 40.938 40.800 0.019 0.000 0.941 249 D HN 0.623 nan 8.370 nan 0.000 0.456 250 A N 0.596 123.423 122.820 0.012 0.000 2.019 250 A HA 0.021 4.291 4.320 -0.084 0.000 0.219 250 A C 2.083 179.652 177.584 -0.024 0.000 1.164 250 A CA 1.734 53.769 52.037 -0.003 0.000 0.644 250 A CB -0.271 18.735 19.000 0.009 0.000 0.805 250 A HN 0.232 nan 8.150 nan 0.000 0.449 251 A N -1.500 121.306 122.820 -0.024 0.000 2.379 251 A HA 0.473 4.742 4.320 -0.084 0.000 0.236 251 A C 1.847 179.377 177.584 -0.090 0.000 1.272 251 A CA 1.093 53.097 52.037 -0.055 0.000 0.886 251 A CB -0.656 18.326 19.000 -0.031 0.000 0.962 251 A HN 0.550 nan 8.150 nan 0.000 0.504 252 K N 0.127 120.480 120.400 -0.078 0.000 2.360 252 K HA -0.124 4.146 4.320 -0.084 0.000 0.201 252 K C 0.892 177.417 176.600 -0.124 0.000 1.046 252 K CA 1.685 57.916 56.287 -0.094 0.000 0.945 252 K CB -0.583 31.876 32.500 -0.068 0.000 0.750 252 K HN 0.455 nan 8.250 nan 0.000 0.464 253 D N -0.544 119.773 120.400 -0.139 0.000 2.339 253 D HA 0.213 4.803 4.640 -0.084 0.000 0.217 253 D C -0.099 176.064 176.300 -0.228 0.000 1.050 253 D CA 0.037 53.938 54.000 -0.166 0.000 0.856 253 D CB 0.017 40.725 40.800 -0.154 0.000 0.922 253 D HN 0.575 nan 8.370 nan 0.000 0.518 254 I N 0.881 121.307 120.570 -0.240 0.000 2.460 254 I HA 0.262 4.382 4.170 -0.084 0.000 0.298 254 I C 0.254 176.237 176.117 -0.222 0.000 0.989 254 I CA -0.922 60.211 61.300 -0.278 0.000 1.173 254 I CB 2.306 40.128 38.000 -0.297 0.000 1.338 254 I HN -0.334 nan 8.210 nan 0.000 0.456 255 I N 5.903 126.359 120.570 -0.190 0.000 2.436 255 I HA 0.205 4.324 4.170 -0.084 0.000 0.289 255 I C 0.081 176.083 176.117 -0.191 0.000 1.083 255 I CA -0.031 61.128 61.300 -0.234 0.000 1.372 255 I CB 0.037 37.988 38.000 -0.081 0.000 1.408 255 I HN 0.462 nan 8.210 nan 0.000 0.516 256 R N 6.134 126.408 120.500 -0.377 0.000 2.310 256 R HA 0.469 4.758 4.340 -0.084 0.000 0.324 256 R C -1.411 174.776 176.300 -0.188 0.000 0.955 256 R CA -0.646 55.349 56.100 -0.175 0.000 0.830 256 R CB 1.305 31.524 30.300 -0.135 0.000 1.154 256 R HN 0.389 nan 8.270 nan 0.000 0.458 257 Y N 2.487 122.873 120.300 0.142 0.000 2.361 257 Y HA 0.485 4.984 4.550 -0.085 0.000 0.332 257 Y C 0.214 176.205 175.900 0.153 0.000 1.101 257 Y CA -0.835 57.398 58.100 0.222 0.000 1.137 257 Y CB 1.445 40.054 38.460 0.249 0.000 1.207 257 Y HN 0.433 nan 8.280 nan 0.000 0.463 258 I N 4.058 124.794 120.570 0.276 0.000 2.498 258 I HA 0.505 4.625 4.170 -0.084 0.000 0.290 258 I C -1.467 174.722 176.117 0.120 0.000 1.032 258 I CA -0.724 60.683 61.300 0.178 0.000 1.073 258 I CB 1.168 39.250 38.000 0.137 0.000 1.251 258 I HN 0.528 nan 8.210 nan 0.000 0.426 259 I N 7.256 127.877 120.570 0.084 0.000 2.390 259 I HA 0.425 4.545 4.170 -0.084 0.000 0.283 259 I C 0.348 176.420 176.117 -0.075 0.000 1.016 259 I CA -0.417 60.879 61.300 -0.006 0.000 1.151 259 I CB 1.523 39.511 38.000 -0.020 0.000 1.293 259 I HN 0.624 nan 8.210 nan 0.000 0.458 260 G N 7.442 116.109 108.800 -0.221 0.000 2.335 260 G HA2 0.749 4.659 3.960 -0.084 0.000 0.316 260 G HA3 0.749 4.659 3.960 -0.084 0.000 0.316 260 G C -0.651 174.164 174.900 -0.142 0.000 1.129 260 G CA -0.363 44.480 45.100 -0.428 0.000 0.899 260 G HN 0.492 nan 8.290 nan 0.000 0.448 261 I N 1.873 122.511 120.570 0.114 0.000 2.474 261 I HA 0.719 4.838 4.170 -0.084 0.000 0.294 261 I C 0.799 176.974 176.117 0.096 0.000 1.005 261 I CA -0.194 61.044 61.300 -0.102 0.000 1.113 261 I CB 1.853 39.409 38.000 -0.740 0.000 1.289 261 I HN 0.950 nan 8.210 nan 0.000 0.436 262 G N 4.817 113.654 108.800 0.061 0.000 2.660 262 G HA2 -0.211 3.698 3.960 -0.084 0.000 0.215 262 G HA3 -0.211 3.698 3.960 -0.084 0.000 0.215 262 G C 0.244 175.249 174.900 0.176 0.000 1.345 262 G CA -0.319 44.861 45.100 0.133 0.000 0.877 262 G HN 0.669 nan 8.290 nan 0.000 0.549 263 K N -0.296 120.195 120.400 0.151 0.000 2.362 263 K HA -0.028 4.242 4.320 -0.084 0.000 0.200 263 K C 1.848 178.426 176.600 -0.037 0.000 1.046 263 K CA 1.130 57.452 56.287 0.059 0.000 0.952 263 K CB -0.168 32.343 32.500 0.019 0.000 0.753 263 K HN 0.584 nan 8.250 nan 0.000 0.466 264 H N -0.938 118.029 119.070 -0.171 0.000 2.491 264 H HA -0.069 4.438 4.556 -0.082 0.000 0.290 264 H C 0.583 175.629 175.328 -0.470 0.000 1.050 264 H CA 0.938 56.753 56.048 -0.390 0.000 1.309 264 H CB 0.122 29.521 29.762 -0.606 0.000 1.392 264 H HN 0.176 nan 8.280 nan 0.000 0.554 265 F N 0.597 120.637 119.950 0.150 0.000 2.837 265 F HA 0.140 4.616 4.527 -0.085 0.000 0.298 265 F C 2.037 177.875 175.800 0.063 0.000 1.161 265 F CA -0.274 57.787 58.000 0.102 0.000 1.353 265 F CB 0.393 39.450 39.000 0.095 0.000 0.951 265 F HN 0.034 nan 8.300 nan 0.000 0.508 266 Q N 0.775 120.660 119.800 0.142 0.000 2.119 266 Q HA -0.087 4.203 4.340 -0.084 0.000 0.201 266 Q C 1.076 177.128 176.000 0.087 0.000 0.972 266 Q CA 1.306 57.166 55.803 0.094 0.000 0.847 266 Q CB 0.148 28.910 28.738 0.041 0.000 0.903 266 Q HN 0.412 nan 8.270 nan 0.000 0.433 267 T N -2.170 112.436 114.554 0.085 0.000 2.913 267 T HA 0.145 4.445 4.350 -0.084 0.000 0.287 267 T C 0.710 175.460 174.700 0.083 0.000 1.008 267 T CA -0.601 61.540 62.100 0.068 0.000 1.067 267 T CB 1.567 70.465 68.868 0.051 0.000 0.996 267 T HN 0.154 nan 8.240 nan 0.000 0.513 268 K N 0.858 121.291 120.400 0.056 0.000 2.074 268 K HA -0.223 4.046 4.320 -0.084 0.000 0.209 268 K C 1.770 178.386 176.600 0.028 0.000 1.048 268 K CA 1.969 58.281 56.287 0.042 0.000 0.926 268 K CB -0.161 32.354 32.500 0.025 0.000 0.713 268 K HN 0.735 nan 8.250 nan 0.000 0.444 269 E N 0.318 120.537 120.200 0.032 0.000 2.072 269 E HA -0.149 4.151 4.350 -0.084 0.000 0.191 269 E C 2.038 178.675 176.600 0.062 0.000 0.985 269 E CA 1.687 58.102 56.400 0.025 0.000 0.801 269 E CB -0.120 29.597 29.700 0.029 0.000 0.750 269 E HN 0.477 nan 8.360 nan 0.000 0.452 270 S N 0.385 116.157 115.700 0.119 0.000 2.382 270 S HA -0.245 4.174 4.470 -0.084 0.000 0.228 270 S C 1.951 176.739 174.600 0.314 0.000 1.027 270 S CA 1.082 59.421 58.200 0.231 0.000 0.991 270 S CB -0.267 63.083 63.200 0.250 0.000 0.823 270 S HN 0.215 nan 8.310 nan 0.000 0.469 271 Q N 0.797 120.718 119.800 0.202 0.000 2.083 271 Q HA -0.052 4.238 4.340 -0.084 0.000 0.198 271 Q C 2.253 178.239 176.000 -0.022 0.000 0.969 271 Q CA 1.502 57.373 55.803 0.112 0.000 0.838 271 Q CB -0.264 28.534 28.738 0.100 0.000 0.900 271 Q HN 0.685 nan 8.270 nan 0.000 0.436 272 E N 0.510 120.602 120.200 -0.179 0.000 2.153 272 E HA -0.174 4.126 4.350 -0.084 0.000 0.194 272 E C 1.836 178.251 176.600 -0.308 0.000 0.988 272 E CA 1.818 57.892 56.400 -0.544 0.000 0.811 272 E CB -0.229 29.261 29.700 -0.350 0.000 0.746 272 E HN 0.443 nan 8.360 nan 0.000 0.466 273 T N -1.471 113.044 114.554 -0.065 0.000 2.929 273 T HA -0.102 4.198 4.350 -0.084 0.000 0.271 273 T C 1.848 176.543 174.700 -0.008 0.000 1.085 273 T CA 1.154 63.253 62.100 -0.002 0.000 1.125 273 T CB -0.355 68.584 68.868 0.117 0.000 0.874 273 T HN 0.214 nan 8.240 nan 0.000 0.494 274 L N -0.196 121.092 121.223 0.108 0.000 2.313 274 L HA 0.071 4.360 4.340 -0.084 0.000 0.214 274 L C 2.764 179.729 176.870 0.158 0.000 1.119 274 L CA 0.917 55.881 54.840 0.207 0.000 0.809 274 L CB -0.757 41.388 42.059 0.143 0.000 0.933 274 L HN 0.434 nan 8.230 nan 0.000 0.449 275 H N 1.109 120.138 119.070 -0.068 0.000 2.387 275 H HA -0.202 4.303 4.556 -0.084 0.000 0.299 275 H C 2.142 177.386 175.328 -0.141 0.000 1.099 275 H CA 1.523 57.530 56.048 -0.068 0.000 1.315 275 H CB 0.091 29.825 29.762 -0.047 0.000 1.380 275 H HN 0.428 nan 8.280 nan 0.000 0.513 276 K N 0.772 121.075 120.400 -0.162 0.000 2.283 276 K HA -0.103 4.166 4.320 -0.084 0.000 0.202 276 K C 1.092 177.473 176.600 -0.365 0.000 1.048 276 K CA 1.367 57.471 56.287 -0.305 0.000 0.948 276 K CB -0.098 32.163 32.500 -0.399 0.000 0.742 276 K HN 0.149 nan 8.250 nan 0.000 0.458 277 F N 1.640 121.532 119.950 -0.096 0.000 2.569 277 F HA 0.291 4.769 4.527 -0.080 0.000 0.295 277 F C 1.352 177.075 175.800 -0.127 0.000 1.115 277 F CA -0.237 57.667 58.000 -0.160 0.000 1.450 277 F CB -0.115 38.774 39.000 -0.184 0.000 1.107 277 F HN 0.041 nan 8.300 nan 0.000 0.563 278 A N -0.271 122.573 122.820 0.039 0.000 2.282 278 A HA 0.598 4.868 4.320 -0.084 0.000 0.319 278 A C 0.579 178.041 177.584 -0.204 0.000 1.121 278 A CA -0.479 51.523 52.037 -0.058 0.000 0.836 278 A CB 0.235 19.234 19.000 -0.002 0.000 1.146 278 A HN 0.066 nan 8.150 nan 0.000 0.494 279 S N -0.022 115.398 115.700 -0.466 0.000 2.596 279 S HA 0.241 4.661 4.470 -0.084 0.000 0.260 279 S C 0.101 174.441 174.600 -0.433 0.000 1.336 279 S CA -0.066 57.705 58.200 -0.715 0.000 0.993 279 S CB 0.255 62.542 63.200 -1.521 0.000 0.923 279 S HN 0.570 nan 8.310 nan 0.000 0.567 280 K N 1.705 121.945 120.400 -0.267 0.000 2.207 280 K HA 0.496 4.765 4.320 -0.084 0.000 0.255 280 K C -2.552 174.198 176.600 0.251 0.000 0.941 280 K CA -1.822 54.483 56.287 0.030 0.000 0.825 280 K CB 1.067 33.554 32.500 -0.022 0.000 1.119 280 K HN 0.375 nan 8.250 nan 0.000 0.430 281 P HA 0.141 nan 4.420 nan 0.000 0.282 281 P C -0.094 177.259 177.300 0.089 0.000 1.259 281 P CA -0.414 62.746 63.100 0.101 0.000 0.826 281 P CB 1.393 33.116 31.700 0.039 0.000 1.064 282 A N 1.997 124.775 122.820 -0.071 0.000 1.978 282 A HA -0.194 4.076 4.320 -0.084 0.000 0.220 282 A C 2.122 179.631 177.584 -0.125 0.000 1.170 282 A CA 2.297 54.198 52.037 -0.226 0.000 0.636 282 A CB -1.715 16.861 19.000 -0.707 0.000 0.810 282 A HN 0.678 nan 8.150 nan 0.000 0.448 283 S N -0.553 115.098 115.700 -0.081 0.000 2.419 283 S HA -0.204 4.215 4.470 -0.084 0.000 0.235 283 S C 1.736 176.276 174.600 -0.100 0.000 1.019 283 S CA 1.458 59.620 58.200 -0.064 0.000 0.982 283 S CB -0.223 62.953 63.200 -0.040 0.000 0.789 283 S HN 0.777 nan 8.310 nan 0.000 0.490 284 E N -0.150 119.939 120.200 -0.185 0.000 2.201 284 E HA 0.140 4.440 4.350 -0.084 0.000 0.193 284 E C 0.888 177.221 176.600 -0.446 0.000 0.957 284 E CA 0.275 56.434 56.400 -0.402 0.000 0.858 284 E CB 0.103 29.366 29.700 -0.728 0.000 0.816 284 E HN 0.649 nan 8.360 nan 0.000 0.475 285 F N 0.262 120.177 119.950 -0.059 0.000 2.720 285 F HA 0.233 4.709 4.527 -0.084 0.000 0.301 285 F C 0.198 175.992 175.800 -0.010 0.000 1.103 285 F CA -0.385 57.549 58.000 -0.110 0.000 1.291 285 F CB 1.375 40.186 39.000 -0.316 0.000 1.086 285 F HN -0.203 nan 8.300 nan 0.000 0.592 286 V N 1.636 121.595 119.914 0.075 0.000 2.398 286 V HA 0.382 4.451 4.120 -0.084 0.000 0.286 286 V C -0.273 175.835 176.094 0.025 0.000 1.026 286 V CA -0.788 61.528 62.300 0.027 0.000 0.868 286 V CB 1.581 33.346 31.823 -0.097 0.000 0.982 286 V HN -0.127 nan 8.190 nan 0.000 0.443 287 K N 5.096 125.513 120.400 0.028 0.000 2.450 287 K HA 0.523 4.792 4.320 -0.084 0.000 0.257 287 K C -1.224 175.346 176.600 -0.050 0.000 0.953 287 K CA -0.566 55.722 56.287 0.001 0.000 0.844 287 K CB 1.641 34.153 32.500 0.019 0.000 1.103 287 K HN 0.453 nan 8.250 nan 0.000 0.429 288 I N 6.156 126.700 120.570 -0.044 0.000 2.307 288 I HA 0.321 4.441 4.170 -0.084 0.000 0.289 288 I C 0.155 176.248 176.117 -0.039 0.000 1.021 288 I CA -0.676 60.589 61.300 -0.059 0.000 1.224 288 I CB 0.638 38.628 38.000 -0.016 0.000 1.376 288 I HN 0.327 nan 8.210 nan 0.000 0.470 289 L N 5.884 127.068 121.223 -0.066 0.000 2.307 289 L HA 0.370 4.660 4.340 -0.084 0.000 0.284 289 L C 0.788 177.628 176.870 -0.051 0.000 1.023 289 L CA -0.538 54.254 54.840 -0.080 0.000 0.810 289 L CB 1.742 43.703 42.059 -0.162 0.000 1.231 289 L HN 0.438 nan 8.230 nan 0.000 0.423 290 D N 0.172 120.559 120.400 -0.023 0.000 2.178 290 D HA -0.072 4.518 4.640 -0.084 0.000 0.202 290 D C 0.755 177.058 176.300 0.004 0.000 0.974 290 D CA 1.301 55.308 54.000 0.012 0.000 0.841 290 D CB 0.325 41.138 40.800 0.023 0.000 0.953 290 D HN 0.713 nan 8.370 nan 0.000 0.478 291 T N -4.272 110.260 114.554 -0.036 0.000 2.841 291 T HA 0.328 4.628 4.350 -0.084 0.000 0.296 291 T C 0.207 174.854 174.700 -0.089 0.000 1.166 291 T CA -0.831 61.272 62.100 0.005 0.000 1.007 291 T CB 0.516 69.426 68.868 0.070 0.000 1.253 291 T HN -0.185 nan 8.240 nan 0.000 0.511 292 F N 0.487 120.443 119.950 0.009 0.000 2.325 292 F HA 0.126 4.602 4.527 -0.085 0.000 0.299 292 F C 2.645 178.426 175.800 -0.032 0.000 1.090 292 F CA 0.685 58.674 58.000 -0.019 0.000 1.392 292 F CB -0.183 38.812 39.000 -0.009 0.000 1.053 292 F HN 0.568 nan 8.300 nan 0.000 0.521 293 E N 0.551 120.832 120.200 0.135 0.000 2.153 293 E HA -0.164 4.136 4.350 -0.084 0.000 0.194 293 E C 2.005 178.622 176.600 0.029 0.000 0.988 293 E CA 0.731 57.174 56.400 0.072 0.000 0.811 293 E CB -0.159 29.579 29.700 0.063 0.000 0.746 293 E HN 0.245 nan 8.360 nan 0.000 0.466 294 K N 0.506 120.902 120.400 -0.006 0.000 2.360 294 K HA -0.074 4.195 4.320 -0.084 0.000 0.201 294 K C 2.150 178.711 176.600 -0.066 0.000 1.046 294 K CA 0.255 56.522 56.287 -0.034 0.000 0.945 294 K CB -0.310 32.155 32.500 -0.058 0.000 0.750 294 K HN 0.252 nan 8.250 nan 0.000 0.464 295 L N 1.115 122.272 121.223 -0.109 0.000 2.083 295 L HA -0.243 4.047 4.340 -0.084 0.000 0.209 295 L C 2.891 179.794 176.870 0.054 0.000 1.083 295 L CA 1.938 56.659 54.840 -0.198 0.000 0.752 295 L CB -0.790 41.105 42.059 -0.273 0.000 0.899 295 L HN 0.202 nan 8.230 nan 0.000 0.433 296 K N -0.120 120.334 120.400 0.090 0.000 2.032 296 K HA -0.248 4.022 4.320 -0.084 0.000 0.209 296 K C 1.689 178.392 176.600 0.171 0.000 1.048 296 K CA 2.140 58.522 56.287 0.158 0.000 0.927 296 K CB -1.080 31.479 32.500 0.098 0.000 0.712 296 K HN 0.315 nan 8.250 nan 0.000 0.441 297 D N 0.080 120.535 120.400 0.092 0.000 2.144 297 D HA -0.092 4.498 4.640 -0.084 0.000 0.199 297 D C 1.880 178.229 176.300 0.081 0.000 0.984 297 D CA 1.172 55.211 54.000 0.066 0.000 0.834 297 D CB -0.289 40.529 40.800 0.030 0.000 0.955 297 D HN 0.264 nan 8.370 nan 0.000 0.465 298 L N -0.090 121.189 121.223 0.094 0.000 2.046 298 L HA -0.099 4.190 4.340 -0.084 0.000 0.208 298 L C 2.017 179.059 176.870 0.287 0.000 1.077 298 L CA 1.315 56.233 54.840 0.129 0.000 0.747 298 L CB -0.649 41.425 42.059 0.026 0.000 0.896 298 L HN -0.066 nan 8.230 nan 0.000 0.432 299 F N -0.035 120.071 119.950 0.260 0.000 2.171 299 F HA -0.202 4.276 4.527 -0.081 0.000 0.300 299 F C 2.299 178.134 175.800 0.057 0.000 1.090 299 F CA 1.991 60.105 58.000 0.190 0.000 1.293 299 F CB -0.832 38.268 39.000 0.167 0.000 1.013 299 F HN 0.079 nan 8.300 nan 0.000 0.486 300 T N 0.000 114.534 114.554 -0.034 0.000 2.684 300 T HA -0.220 4.079 4.350 -0.084 0.000 0.267 300 T C 1.777 176.385 174.700 -0.154 0.000 1.036 300 T CA 1.918 63.929 62.100 -0.148 0.000 1.148 300 T CB -0.327 68.521 68.868 -0.034 0.000 0.863 300 T HN 0.340 nan 8.240 nan 0.000 0.436 301 E N 0.434 120.595 120.200 -0.065 0.000 2.077 301 E HA -0.088 4.212 4.350 -0.084 0.000 0.193 301 E C 2.116 178.669 176.600 -0.079 0.000 0.989 301 E CA 0.757 57.126 56.400 -0.051 0.000 0.800 301 E CB -0.248 29.449 29.700 -0.005 0.000 0.746 301 E HN 0.253 nan 8.360 nan 0.000 0.452 302 L N 1.197 122.375 121.223 -0.076 0.000 2.017 302 L HA -0.243 4.047 4.340 -0.084 0.000 0.208 302 L C 1.990 178.747 176.870 -0.189 0.000 1.073 302 L CA 1.834 56.623 54.840 -0.084 0.000 0.745 302 L CB -0.281 41.780 42.059 0.003 0.000 0.894 302 L HN 0.060 nan 8.230 nan 0.000 0.432 303 Q N -0.471 119.128 119.800 -0.336 0.000 2.291 303 Q HA -0.192 4.098 4.340 -0.084 0.000 0.206 303 Q C 1.901 177.727 176.000 -0.289 0.000 0.976 303 Q CA 1.392 56.974 55.803 -0.368 0.000 0.875 303 Q CB -0.114 28.312 28.738 -0.520 0.000 0.927 303 Q HN 0.563 nan 8.270 nan 0.000 0.450 304 K N 0.422 120.683 120.400 -0.232 0.000 2.432 304 K HA -0.044 4.225 4.320 -0.084 0.000 0.196 304 K C 1.050 177.499 176.600 -0.252 0.000 1.038 304 K CA 0.617 56.780 56.287 -0.207 0.000 0.986 304 K CB 0.199 32.630 32.500 -0.114 0.000 0.782 304 K HN 0.059 nan 8.250 nan 0.000 0.485 305 K N 0.695 120.968 120.400 -0.212 0.000 2.410 305 K HA 0.210 4.480 4.320 -0.084 0.000 0.200 305 K C -0.023 176.421 176.600 -0.258 0.000 1.023 305 K CA -0.064 56.149 56.287 -0.122 0.000 1.149 305 K CB 0.434 32.943 32.500 0.015 0.000 0.859 305 K HN 0.023 nan 8.250 nan 0.000 0.514 306 I N 1.797 122.087 120.570 -0.468 0.000 2.312 306 I HA 0.145 4.265 4.170 -0.084 0.000 0.291 306 I C -0.709 175.076 176.117 -0.554 0.000 1.031 306 I CA -0.454 60.638 61.300 -0.348 0.000 1.293 306 I CB 0.335 38.192 38.000 -0.238 0.000 1.403 306 I HN -0.022 nan 8.210 nan 0.000 0.484 307 Y N 4.206 124.516 120.300 0.016 0.000 2.545 307 Y HA 0.428 4.928 4.550 -0.084 0.000 0.348 307 Y C -0.086 175.834 175.900 0.032 0.000 1.002 307 Y CA -1.132 56.979 58.100 0.019 0.000 1.039 307 Y CB 1.682 40.153 38.460 0.017 0.000 1.271 307 Y HN 0.069 nan 8.280 nan 0.000 0.467 308 V N 5.784 125.815 119.914 0.195 0.000 2.470 308 V HA 0.143 4.213 4.120 -0.084 0.000 0.276 308 V C 0.455 176.621 176.094 0.121 0.000 1.040 308 V CA -0.624 61.754 62.300 0.128 0.000 1.008 308 V CB -0.725 31.152 31.823 0.091 0.000 0.990 308 V HN 0.702 nan 8.190 nan 0.000 0.477 309 I N 0.000 120.628 120.570 0.097 0.000 2.984 309 I HA 0.000 4.120 4.170 -0.084 0.000 0.288 309 I CA 0.000 61.342 61.300 0.070 0.000 1.566 309 I CB 0.000 38.024 38.000 0.039 0.000 1.214 309 I HN 0.000 nan 8.210 nan 0.000 0.494