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 3bn3_1_A DATA FIRST_RESID 128 DATA SEQUENCE MNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KWKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHSQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTGEKLKD LFTELQKKIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 128 M HA 0.000 nan 4.480 nan 0.000 0.227 128 M C 0.000 176.196 176.300 -0.173 0.000 1.140 128 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 128 M CB 0.000 32.540 32.600 -0.100 0.000 1.302 129 N N 2.676 121.280 118.700 -0.160 0.000 2.513 129 N HA 0.463 5.201 4.740 -0.003 0.000 0.268 129 N C -1.302 174.050 175.510 -0.264 0.000 1.180 129 N CA 0.028 52.957 53.050 -0.203 0.000 0.948 129 N CB 1.441 39.841 38.487 -0.145 0.000 1.083 129 N HN 0.439 nan 8.380 nan 0.000 0.455 130 V N 2.224 121.914 119.914 -0.373 0.000 2.482 130 V HA 0.160 4.279 4.120 -0.003 0.000 0.295 130 V C -0.771 175.162 176.094 -0.268 0.000 1.026 130 V CA -0.928 61.154 62.300 -0.363 0.000 0.856 130 V CB 1.892 33.346 31.823 -0.615 0.000 1.001 130 V HN 0.474 nan 8.190 nan 0.000 0.424 131 D N 4.486 124.801 120.400 -0.142 0.000 2.295 131 D HA 0.483 5.122 4.640 -0.003 0.000 0.248 131 D C -0.440 175.998 176.300 0.230 0.000 1.154 131 D CA 0.172 54.151 54.000 -0.035 0.000 0.857 131 D CB 2.059 42.745 40.800 -0.191 0.000 1.117 131 D HN 0.393 nan 8.370 nan 0.000 0.468 132 L N 2.721 124.063 121.223 0.198 0.000 2.356 132 L HA 0.476 4.814 4.340 -0.003 0.000 0.277 132 L C -1.280 175.629 176.870 0.064 0.000 0.996 132 L CA -0.727 54.193 54.840 0.132 0.000 0.822 132 L CB 1.622 43.682 42.059 0.002 0.000 1.256 132 L HN 0.040 nan 8.230 nan 0.000 0.413 133 V N 4.800 124.713 119.914 -0.002 0.000 2.417 133 V HA 0.391 4.509 4.120 -0.003 0.000 0.291 133 V C -0.524 175.493 176.094 -0.128 0.000 1.024 133 V CA -0.420 61.789 62.300 -0.152 0.000 0.861 133 V CB 1.510 33.183 31.823 -0.251 0.000 0.985 133 V HN 0.457 nan 8.190 nan 0.000 0.436 134 F N 5.219 125.219 119.950 0.083 0.000 2.424 134 F HA 0.481 5.007 4.527 -0.002 0.000 0.356 134 F C -0.004 175.922 175.800 0.210 0.000 1.110 134 F CA -0.458 57.642 58.000 0.168 0.000 1.161 134 F CB 1.149 40.238 39.000 0.149 0.000 1.115 134 F HN 0.277 nan 8.300 nan 0.000 0.507 135 L N 7.435 128.890 121.223 0.386 0.000 2.301 135 L HA 0.500 4.838 4.340 -0.003 0.000 0.278 135 L C -0.999 176.182 176.870 0.517 0.000 1.022 135 L CA -0.743 54.293 54.840 0.326 0.000 0.854 135 L CB -0.224 41.893 42.059 0.097 0.000 1.226 135 L HN 0.375 nan 8.230 nan 0.000 0.429 136 F N 1.473 121.643 119.950 0.367 0.000 2.469 136 F HA 0.577 5.103 4.527 -0.003 0.000 0.332 136 F C -0.084 175.707 175.800 -0.015 0.000 1.103 136 F CA -1.293 56.844 58.000 0.229 0.000 0.979 136 F CB 0.719 39.765 39.000 0.077 0.000 1.137 136 F HN 0.387 nan 8.300 nan 0.000 0.463 137 D N 2.260 122.589 120.400 -0.118 0.000 2.339 137 D HA 0.259 4.897 4.640 -0.003 0.000 0.256 137 D C 0.606 176.800 176.300 -0.177 0.000 1.214 137 D CA 0.086 53.681 54.000 -0.674 0.000 0.877 137 D CB 1.491 42.161 40.800 -0.216 0.000 1.111 137 D HN 0.926 nan 8.370 nan 0.000 0.478 138 G N 2.385 111.008 108.800 -0.295 0.000 3.805 138 G HA2 0.128 4.086 3.960 -0.003 0.000 0.290 138 G HA3 0.128 4.086 3.960 -0.003 0.000 0.290 138 G C 0.495 175.402 174.900 0.012 0.000 1.077 138 G CA -0.175 44.941 45.100 0.028 0.000 0.852 138 G HN 0.467 nan 8.290 nan 0.000 0.531 139 S N -0.805 114.870 115.700 -0.042 0.000 2.632 139 S HA 0.349 4.818 4.470 -0.003 0.000 0.267 139 S C 1.469 176.051 174.600 -0.030 0.000 1.276 139 S CA -0.424 57.741 58.200 -0.059 0.000 0.998 139 S CB 1.402 64.579 63.200 -0.038 0.000 0.953 139 S HN 0.028 nan 8.310 nan 0.000 0.547 140 M N 2.140 121.685 119.600 -0.091 0.000 2.374 140 M HA -0.043 4.436 4.480 -0.003 0.000 0.264 140 M C 1.860 178.163 176.300 0.004 0.000 1.067 140 M CA 1.835 57.071 55.300 -0.107 0.000 1.103 140 M CB -1.093 31.447 32.600 -0.100 0.000 1.402 140 M HN 0.863 nan 8.290 nan 0.000 0.444 141 S N -0.708 115.029 115.700 0.061 0.000 2.481 141 S HA 0.042 4.511 4.470 -0.003 0.000 0.231 141 S C 0.735 175.450 174.600 0.191 0.000 0.996 141 S CA 0.124 58.419 58.200 0.158 0.000 0.942 141 S CB -0.785 62.523 63.200 0.179 0.000 0.768 141 S HN 0.508 nan 8.310 nan 0.000 0.520 142 L N 2.100 123.423 121.223 0.167 0.000 2.292 142 L HA 0.345 4.684 4.340 -0.003 0.000 0.284 142 L C 0.309 177.299 176.870 0.200 0.000 1.065 142 L CA -0.625 54.322 54.840 0.179 0.000 0.806 142 L CB 1.268 43.449 42.059 0.204 0.000 1.175 142 L HN 0.228 nan 8.230 nan 0.000 0.431 143 Q N 4.143 124.027 119.800 0.140 0.000 2.421 143 Q HA 0.045 4.384 4.340 -0.003 0.000 0.255 143 Q C -1.518 174.590 176.000 0.180 0.000 1.013 143 Q CA -1.404 54.475 55.803 0.128 0.000 0.895 143 Q CB 0.564 29.346 28.738 0.073 0.000 1.271 143 Q HN 0.360 nan 8.270 nan 0.000 0.460 144 P HA -0.252 nan 4.420 nan 0.000 0.216 144 P C 0.676 178.061 177.300 0.142 0.000 1.150 144 P CA 1.617 64.830 63.100 0.188 0.000 0.843 144 P CB 0.074 31.854 31.700 0.133 0.000 0.787 145 D N -0.056 120.399 120.400 0.092 0.000 2.178 145 D HA -0.184 4.454 4.640 -0.003 0.000 0.202 145 D C 1.513 177.841 176.300 0.047 0.000 0.974 145 D CA 1.252 55.286 54.000 0.057 0.000 0.841 145 D CB -0.751 40.071 40.800 0.036 0.000 0.953 145 D HN 0.251 nan 8.370 nan 0.000 0.478 146 E N -0.526 119.713 120.200 0.064 0.000 2.072 146 E HA -0.084 4.265 4.350 -0.003 0.000 0.190 146 E C 1.887 178.514 176.600 0.045 0.000 0.982 146 E CA 0.507 56.935 56.400 0.047 0.000 0.803 146 E CB -0.338 29.398 29.700 0.060 0.000 0.755 146 E HN 0.237 nan 8.360 nan 0.000 0.453 147 F N 2.160 122.041 119.950 -0.116 0.000 2.126 147 F HA -0.255 4.270 4.527 -0.003 0.000 0.299 147 F C 2.500 178.203 175.800 -0.162 0.000 1.096 147 F CA 1.718 59.586 58.000 -0.221 0.000 1.255 147 F CB -0.091 38.570 39.000 -0.564 0.000 0.997 147 F HN -0.068 nan 8.300 nan 0.000 0.479 148 Q N 0.981 120.748 119.800 -0.055 0.000 2.096 148 Q HA -0.208 4.130 4.340 -0.003 0.000 0.204 148 Q C 2.092 177.990 176.000 -0.170 0.000 0.982 148 Q CA 2.002 57.725 55.803 -0.134 0.000 0.850 148 Q CB -0.331 28.391 28.738 -0.027 0.000 0.901 148 Q HN 0.407 nan 8.270 nan 0.000 0.422 149 K N -0.386 119.950 120.400 -0.107 0.000 2.147 149 K HA -0.084 4.234 4.320 -0.003 0.000 0.205 149 K C 2.038 178.569 176.600 -0.116 0.000 1.049 149 K CA 1.311 57.546 56.287 -0.086 0.000 0.936 149 K CB -0.150 32.323 32.500 -0.044 0.000 0.722 149 K HN 0.298 nan 8.250 nan 0.000 0.446 150 I N 1.006 121.459 120.570 -0.196 0.000 2.252 150 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 150 I C 2.133 178.041 176.117 -0.348 0.000 1.102 150 I CA 1.127 62.285 61.300 -0.236 0.000 1.385 150 I CB -0.215 37.632 38.000 -0.255 0.000 1.064 150 I HN 0.128 nan 8.210 nan 0.000 0.414 151 L N 0.289 121.197 121.223 -0.525 0.000 2.046 151 L HA -0.249 4.090 4.340 -0.003 0.000 0.208 151 L C 2.157 178.810 176.870 -0.363 0.000 1.077 151 L CA 1.338 55.845 54.840 -0.555 0.000 0.747 151 L CB -0.722 41.009 42.059 -0.547 0.000 0.896 151 L HN 0.263 nan 8.230 nan 0.000 0.432 152 D N -0.356 119.897 120.400 -0.244 0.000 2.144 152 D HA -0.212 4.426 4.640 -0.003 0.000 0.199 152 D C 1.879 178.084 176.300 -0.157 0.000 0.984 152 D CA 1.093 54.986 54.000 -0.178 0.000 0.834 152 D CB -0.241 40.489 40.800 -0.116 0.000 0.955 152 D HN 0.230 nan 8.370 nan 0.000 0.465 153 F N 1.101 120.901 119.950 -0.250 0.000 2.095 153 F HA -0.191 4.335 4.527 -0.003 0.000 0.298 153 F C 2.301 177.916 175.800 -0.309 0.000 1.104 153 F CA 1.379 59.248 58.000 -0.217 0.000 1.232 153 F CB -0.191 38.710 39.000 -0.164 0.000 0.987 153 F HN -0.162 nan 8.300 nan 0.000 0.475 154 M N 0.236 119.595 119.600 -0.401 0.000 2.086 154 M HA -0.233 4.245 4.480 -0.003 0.000 0.261 154 M C 2.127 177.988 176.300 -0.732 0.000 1.067 154 M CA 1.924 56.680 55.300 -0.908 0.000 1.116 154 M CB -0.522 31.428 32.600 -1.083 0.000 1.348 154 M HN 0.072 nan 8.290 nan 0.000 0.407 155 K N 0.261 120.368 120.400 -0.488 0.000 2.032 155 K HA -0.171 4.147 4.320 -0.003 0.000 0.209 155 K C 1.552 177.961 176.600 -0.318 0.000 1.048 155 K CA 1.548 57.624 56.287 -0.351 0.000 0.927 155 K CB -0.255 32.087 32.500 -0.264 0.000 0.712 155 K HN 0.267 nan 8.250 nan 0.000 0.441 156 D N 0.431 120.633 120.400 -0.330 0.000 2.117 156 D HA -0.125 4.513 4.640 -0.003 0.000 0.197 156 D C 1.985 178.086 176.300 -0.331 0.000 0.987 156 D CA 0.886 54.712 54.000 -0.290 0.000 0.829 156 D CB -0.343 40.296 40.800 -0.268 0.000 0.961 156 D HN -0.079 nan 8.370 nan 0.000 0.460 157 V N 0.849 120.478 119.914 -0.476 0.000 2.343 157 V HA -0.255 3.863 4.120 -0.003 0.000 0.247 157 V C 2.506 178.417 176.094 -0.306 0.000 1.051 157 V CA 1.406 63.471 62.300 -0.391 0.000 1.036 157 V CB -0.391 31.200 31.823 -0.388 0.000 0.654 157 V HN 0.217 nan 8.190 nan 0.000 0.451 158 M N -0.812 118.550 119.600 -0.397 0.000 2.117 158 M HA -0.219 4.259 4.480 -0.003 0.000 0.262 158 M C 2.289 178.483 176.300 -0.176 0.000 1.065 158 M CA 1.899 56.911 55.300 -0.481 0.000 1.114 158 M CB -0.422 31.895 32.600 -0.473 0.000 1.361 158 M HN 0.223 nan 8.290 nan 0.000 0.408 159 K N 0.194 120.502 120.400 -0.154 0.000 2.097 159 K HA -0.136 4.183 4.320 -0.003 0.000 0.206 159 K C 1.833 178.397 176.600 -0.060 0.000 1.049 159 K CA 1.212 57.451 56.287 -0.080 0.000 0.933 159 K CB -0.058 32.383 32.500 -0.098 0.000 0.717 159 K HN 0.295 nan 8.250 nan 0.000 0.442 160 K N 0.362 120.701 120.400 -0.102 0.000 2.288 160 K HA -0.020 4.298 4.320 -0.003 0.000 0.201 160 K C 1.034 177.590 176.600 -0.074 0.000 1.048 160 K CA 0.732 56.966 56.287 -0.088 0.000 0.956 160 K CB 0.193 32.620 32.500 -0.121 0.000 0.746 160 K HN 0.097 nan 8.250 nan 0.000 0.461 161 L N 1.213 122.397 121.223 -0.065 0.000 3.017 161 L HA 0.094 4.433 4.340 -0.003 0.000 0.255 161 L C 0.316 177.277 176.870 0.151 0.000 1.247 161 L CA -0.281 54.520 54.840 -0.064 0.000 1.038 161 L CB 0.715 42.630 42.059 -0.239 0.000 1.380 161 L HN -0.009 nan 8.230 nan 0.000 0.548 162 S N -0.409 115.382 115.700 0.153 0.000 3.864 162 S HA 0.102 4.571 4.470 -0.003 0.000 0.202 162 S C 0.416 175.140 174.600 0.208 0.000 1.402 162 S CA -0.712 57.634 58.200 0.243 0.000 1.072 162 S CB -0.981 62.312 63.200 0.155 0.000 1.383 162 S HN 0.520 nan 8.310 nan 0.000 0.458 163 N N 0.619 119.462 118.700 0.239 0.000 2.725 163 N HA 0.292 5.030 4.740 -0.003 0.000 0.312 163 N C 0.594 176.239 175.510 0.224 0.000 1.295 163 N CA -0.674 52.495 53.050 0.199 0.000 0.914 163 N CB -0.257 38.346 38.487 0.193 0.000 1.177 163 N HN 0.047 nan 8.380 nan 0.000 0.601 164 T N -0.741 113.909 114.554 0.160 0.000 2.942 164 T HA -0.050 4.298 4.350 -0.003 0.000 0.265 164 T C 1.664 176.434 174.700 0.117 0.000 1.062 164 T CA 1.154 63.334 62.100 0.132 0.000 1.139 164 T CB -0.296 68.619 68.868 0.078 0.000 0.883 164 T HN 0.572 nan 8.240 nan 0.000 0.468 165 S N -0.371 115.390 115.700 0.101 0.000 2.395 165 S HA 0.088 4.556 4.470 -0.003 0.000 0.225 165 S C 0.064 174.586 174.600 -0.130 0.000 1.027 165 S CA 0.373 58.557 58.200 -0.026 0.000 0.965 165 S CB -0.184 62.972 63.200 -0.073 0.000 0.812 165 S HN 0.473 nan 8.310 nan 0.000 0.482 166 Y N 1.976 122.227 120.300 -0.081 0.000 2.313 166 Y HA 0.473 5.021 4.550 -0.003 0.000 0.332 166 Y C 0.494 176.157 175.900 -0.394 0.000 1.071 166 Y CA -0.358 57.559 58.100 -0.305 0.000 1.169 166 Y CB 0.808 39.048 38.460 -0.368 0.000 1.192 166 Y HN 0.192 nan 8.280 nan 0.000 0.487 167 Q N 3.015 122.587 119.800 -0.381 0.000 2.394 167 Q HA 0.569 4.908 4.340 -0.003 0.000 0.273 167 Q C -1.604 174.151 176.000 -0.409 0.000 1.089 167 Q CA -0.884 54.752 55.803 -0.279 0.000 0.812 167 Q CB 2.629 31.483 28.738 0.194 0.000 1.353 167 Q HN 0.553 nan 8.270 nan 0.000 0.438 168 F N 0.158 120.023 119.950 -0.142 0.000 2.579 168 F HA 0.869 5.395 4.527 -0.003 0.000 0.324 168 F C -0.093 175.607 175.800 -0.167 0.000 1.058 168 F CA -0.882 57.078 58.000 -0.066 0.000 0.944 168 F CB 1.992 40.953 39.000 -0.065 0.000 1.245 168 F HN 0.582 nan 8.300 nan 0.000 0.477 169 A N 0.789 123.406 122.820 -0.339 0.000 2.556 169 A HA 0.956 5.275 4.320 -0.003 0.000 0.294 169 A C -1.787 175.381 177.584 -0.693 0.000 1.091 169 A CA -0.631 50.906 52.037 -0.833 0.000 0.704 169 A CB 1.518 19.758 19.000 -1.266 0.000 1.300 169 A HN 1.167 nan 8.150 nan 0.000 0.406 170 A N 0.257 122.480 122.820 -0.994 0.000 2.422 170 A HA 0.740 5.059 4.320 -0.003 0.000 0.302 170 A C -1.389 176.139 177.584 -0.093 0.000 1.041 170 A CA -0.487 51.354 52.037 -0.325 0.000 0.708 170 A CB 1.589 20.394 19.000 -0.326 0.000 1.257 170 A HN 1.503 nan 8.150 nan 0.000 0.414 171 V N 2.406 122.402 119.914 0.137 0.000 2.577 171 V HA 0.398 4.517 4.120 -0.003 0.000 0.303 171 V C -0.095 175.903 176.094 -0.160 0.000 1.042 171 V CA -0.484 61.853 62.300 0.062 0.000 0.872 171 V CB 1.595 33.471 31.823 0.089 0.000 0.998 171 V HN 1.003 nan 8.190 nan 0.000 0.423 172 Q N 3.752 123.311 119.800 -0.401 0.000 2.259 172 Q HA 0.665 5.003 4.340 -0.003 0.000 0.246 172 Q C -1.405 174.487 176.000 -0.181 0.000 0.920 172 Q CA -0.504 54.785 55.803 -0.856 0.000 0.895 172 Q CB 1.595 29.919 28.738 -0.690 0.000 1.220 172 Q HN 0.727 nan 8.270 nan 0.000 0.439 173 F N 0.398 120.205 119.950 -0.237 0.000 2.588 173 F HA 0.727 5.253 4.527 -0.001 0.000 0.310 173 F C -0.444 175.358 175.800 0.003 0.000 1.082 173 F CA -0.642 57.358 58.000 -0.000 0.000 0.929 173 F CB 1.689 40.757 39.000 0.113 0.000 1.254 173 F HN 0.500 nan 8.300 nan 0.000 0.455 174 S N 1.207 116.929 115.700 0.037 0.000 4.274 174 S HA 0.201 4.670 4.470 -0.003 0.000 0.171 174 S C 1.079 175.718 174.600 0.065 0.000 1.154 174 S CA 0.723 58.900 58.200 -0.038 0.000 1.145 174 S CB 0.369 63.499 63.200 -0.116 0.000 1.986 174 S HN 0.760 nan 8.310 nan 0.000 0.795 175 T N 2.443 116.970 114.554 -0.046 0.000 2.812 175 T HA 0.196 4.545 4.350 -0.003 0.000 0.264 175 T C 0.995 175.526 174.700 -0.281 0.000 1.042 175 T CA 1.293 63.341 62.100 -0.087 0.000 1.140 175 T CB -0.332 68.477 68.868 -0.097 0.000 0.870 175 T HN 0.698 nan 8.240 nan 0.000 0.445 176 S N -0.119 115.353 115.700 -0.379 0.000 2.798 176 S HA 0.702 5.171 4.470 -0.003 0.000 0.312 176 S C -1.594 172.620 174.600 -0.644 0.000 1.122 176 S CA -0.996 56.753 58.200 -0.752 0.000 0.949 176 S CB 0.955 63.890 63.200 -0.441 0.000 1.235 176 S HN 0.219 nan 8.310 nan 0.000 0.552 177 Y N -0.361 119.796 120.300 -0.238 0.000 2.446 177 Y HA 0.807 5.356 4.550 -0.002 0.000 0.345 177 Y C -0.182 175.549 175.900 -0.282 0.000 0.984 177 Y CA -1.175 56.733 58.100 -0.321 0.000 1.058 177 Y CB 1.580 39.604 38.460 -0.727 0.000 1.220 177 Y HN 0.771 nan 8.280 nan 0.000 0.455 178 K N 0.800 121.195 120.400 -0.008 0.000 2.601 178 K HA 0.421 4.739 4.320 -0.003 0.000 0.249 178 K C -1.262 175.388 176.600 0.084 0.000 0.966 178 K CA -0.424 55.878 56.287 0.025 0.000 0.827 178 K CB 1.134 33.641 32.500 0.013 0.000 1.178 178 K HN 0.632 nan 8.250 nan 0.000 0.437 179 T N 4.955 119.594 114.554 0.142 0.000 2.775 179 T HA 0.050 4.399 4.350 -0.003 0.000 0.281 179 T C 0.819 175.580 174.700 0.101 0.000 0.908 179 T CA -0.141 62.023 62.100 0.106 0.000 1.123 179 T CB 0.440 69.373 68.868 0.109 0.000 0.879 179 T HN 0.477 nan 8.240 nan 0.000 0.547 180 E N 2.231 122.498 120.200 0.111 0.000 2.158 180 E HA 0.061 4.410 4.350 -0.003 0.000 0.191 180 E C 0.417 177.200 176.600 0.304 0.000 0.982 180 E CA 0.816 57.346 56.400 0.216 0.000 0.823 180 E CB 0.174 30.072 29.700 0.331 0.000 0.766 180 E HN 0.778 nan 8.360 nan 0.000 0.468 181 F N 0.133 120.166 119.950 0.137 0.000 2.668 181 F HA 0.452 4.978 4.527 -0.002 0.000 0.309 181 F C -1.277 174.552 175.800 0.048 0.000 1.117 181 F CA -1.575 56.497 58.000 0.120 0.000 0.951 181 F CB 1.070 40.161 39.000 0.152 0.000 1.323 181 F HN -0.277 nan 8.300 nan 0.000 0.451 182 D N 0.870 121.419 120.400 0.249 0.000 2.621 182 D HA 0.373 5.011 4.640 -0.003 0.000 0.255 182 D C 0.352 176.749 176.300 0.162 0.000 1.122 182 D CA -0.701 53.292 54.000 -0.011 0.000 1.096 182 D CB 0.379 41.212 40.800 0.054 0.000 1.282 182 D HN 0.380 nan 8.370 nan 0.000 0.619 183 F N -0.129 119.967 119.950 0.244 0.000 2.216 183 F HA -0.083 4.442 4.527 -0.003 0.000 0.300 183 F C 2.583 178.567 175.800 0.308 0.000 1.085 183 F CA 1.171 59.337 58.000 0.276 0.000 1.326 183 F CB -0.558 38.524 39.000 0.137 0.000 1.027 183 F HN 0.192 nan 8.300 nan 0.000 0.497 184 S N -0.238 115.701 115.700 0.398 0.000 2.368 184 S HA -0.161 4.308 4.470 -0.003 0.000 0.224 184 S C 1.626 176.382 174.600 0.261 0.000 1.029 184 S CA 1.279 59.642 58.200 0.272 0.000 0.988 184 S CB -0.347 62.973 63.200 0.201 0.000 0.838 184 S HN 0.337 nan 8.310 nan 0.000 0.462 185 D N 0.630 121.239 120.400 0.349 0.000 2.092 185 D HA -0.145 4.494 4.640 -0.003 0.000 0.193 185 D C 1.651 178.199 176.300 0.415 0.000 0.994 185 D CA 1.209 55.479 54.000 0.451 0.000 0.828 185 D CB -0.567 40.547 40.800 0.524 0.000 0.963 185 D HN 0.451 nan 8.370 nan 0.000 0.450 186 Y N 2.035 122.533 120.300 0.331 0.000 2.081 186 Y HA -0.286 4.263 4.550 -0.002 0.000 0.280 186 Y C 2.331 178.349 175.900 0.197 0.000 1.163 186 Y CA 1.380 59.631 58.100 0.251 0.000 1.135 186 Y CB -0.565 38.154 38.460 0.432 0.000 0.970 186 Y HN -0.191 nan 8.280 nan 0.000 0.498 187 V N 0.934 120.939 119.914 0.151 0.000 2.392 187 V HA -0.315 3.804 4.120 -0.003 0.000 0.249 187 V C 2.471 178.482 176.094 -0.139 0.000 1.059 187 V CA 2.362 64.659 62.300 -0.005 0.000 1.051 187 V CB -0.695 31.201 31.823 0.121 0.000 0.658 187 V HN 0.390 nan 8.190 nan 0.000 0.455 188 K N -1.394 118.904 120.400 -0.170 0.000 2.031 188 K HA -0.158 4.160 4.320 -0.003 0.000 0.205 188 K C 1.980 178.280 176.600 -0.501 0.000 1.049 188 K CA 1.774 57.806 56.287 -0.424 0.000 0.939 188 K CB -0.126 31.965 32.500 -0.681 0.000 0.717 188 K HN 0.553 nan 8.250 nan 0.000 0.438 189 W N 0.495 121.723 121.300 -0.120 0.000 2.574 189 W HA 0.099 4.758 4.660 -0.003 0.000 0.282 189 W C 1.146 177.536 176.519 -0.215 0.000 1.197 189 W CA -0.383 56.878 57.345 -0.140 0.000 1.376 189 W CB 0.531 29.915 29.460 -0.126 0.000 1.091 189 W HN -0.032 nan 8.180 nan 0.000 0.569 190 K N -0.823 119.481 120.400 -0.160 0.000 6.035 190 K HA -0.298 4.020 4.320 -0.003 0.000 0.451 190 K C -0.031 176.479 176.600 -0.151 0.000 0.399 190 K CA 2.124 58.197 56.287 -0.356 0.000 1.899 190 K CB -2.164 30.180 32.500 -0.260 0.000 0.814 190 K HN 0.233 nan 8.250 nan 0.000 0.694 191 D N 3.130 123.494 120.400 -0.061 0.000 2.368 191 D HA 0.075 4.714 4.640 -0.003 0.000 0.268 191 D C -1.601 174.625 176.300 -0.123 0.000 1.298 191 D CA -1.519 52.442 54.000 -0.065 0.000 0.938 191 D CB 0.930 41.709 40.800 -0.035 0.000 1.101 191 D HN 0.061 nan 8.370 nan 0.000 0.509 192 P HA -0.088 nan 4.420 nan 0.000 0.220 192 P C 0.698 177.874 177.300 -0.207 0.000 1.148 192 P CA 0.658 63.639 63.100 -0.198 0.000 0.803 192 P CB 0.349 31.937 31.700 -0.185 0.000 0.782 193 D N -0.373 119.924 120.400 -0.171 0.000 2.117 193 D HA -0.114 4.525 4.640 -0.003 0.000 0.198 193 D C 2.021 178.198 176.300 -0.204 0.000 0.982 193 D CA 1.501 55.399 54.000 -0.170 0.000 0.828 193 D CB -0.690 40.028 40.800 -0.136 0.000 0.967 193 D HN 0.073 nan 8.370 nan 0.000 0.464 194 A N 1.108 123.802 122.820 -0.211 0.000 1.865 194 A HA -0.142 4.176 4.320 -0.003 0.000 0.217 194 A C 2.420 179.787 177.584 -0.360 0.000 1.191 194 A CA 1.061 52.922 52.037 -0.293 0.000 0.623 194 A CB -0.941 17.909 19.000 -0.250 0.000 0.826 194 A HN 0.194 nan 8.150 nan 0.000 0.444 195 L N -1.144 119.874 121.223 -0.341 0.000 2.191 195 L HA -0.081 4.257 4.340 -0.003 0.000 0.212 195 L C 1.756 178.535 176.870 -0.151 0.000 1.103 195 L CA 0.802 55.411 54.840 -0.385 0.000 0.769 195 L CB -0.259 41.302 42.059 -0.830 0.000 0.908 195 L HN 0.325 nan 8.230 nan 0.000 0.438 196 L N -0.381 120.755 121.223 -0.146 0.000 2.728 196 L HA 0.046 4.384 4.340 -0.003 0.000 0.238 196 L C 2.175 178.985 176.870 -0.100 0.000 1.143 196 L CA -0.067 54.747 54.840 -0.043 0.000 0.937 196 L CB -0.052 41.942 42.059 -0.108 0.000 1.225 196 L HN 0.218 nan 8.230 nan 0.000 0.507 197 K N -0.791 119.472 120.400 -0.229 0.000 2.211 197 K HA -0.166 4.152 4.320 -0.003 0.000 0.203 197 K C 1.082 177.499 176.600 -0.304 0.000 1.050 197 K CA 1.497 57.594 56.287 -0.318 0.000 0.945 197 K CB -0.248 31.969 32.500 -0.472 0.000 0.732 197 K HN 0.392 nan 8.250 nan 0.000 0.451 198 H N 0.394 119.459 119.070 -0.008 0.000 2.539 198 H HA 0.185 4.739 4.556 -0.003 0.000 0.269 198 H C -0.192 175.184 175.328 0.080 0.000 0.980 198 H CA -0.376 55.686 56.048 0.024 0.000 1.152 198 H CB 0.487 30.258 29.762 0.016 0.000 1.407 198 H HN -0.109 nan 8.280 nan 0.000 0.564 199 V N 2.729 122.757 119.914 0.190 0.000 2.585 199 V HA -0.006 4.112 4.120 -0.003 0.000 0.296 199 V C 0.282 176.528 176.094 0.253 0.000 1.035 199 V CA 0.181 62.638 62.300 0.261 0.000 1.084 199 V CB 0.516 32.523 31.823 0.305 0.000 0.953 199 V HN 0.243 nan 8.190 nan 0.000 0.483 200 K N 3.260 123.804 120.400 0.239 0.000 2.324 200 K HA 0.367 4.685 4.320 -0.003 0.000 0.253 200 K C -0.331 176.356 176.600 0.145 0.000 0.932 200 K CA -0.718 55.675 56.287 0.178 0.000 0.799 200 K CB 1.548 34.105 32.500 0.094 0.000 1.154 200 K HN 0.819 nan 8.250 nan 0.000 0.425 201 H N 3.180 122.150 119.070 -0.167 0.000 2.975 201 H HA 0.047 4.601 4.556 -0.003 0.000 0.303 201 H C 0.945 176.067 175.328 -0.344 0.000 1.023 201 H CA -0.026 55.637 56.048 -0.641 0.000 1.473 201 H CB 0.633 29.855 29.762 -0.900 0.000 1.498 201 H HN 0.464 nan 8.280 nan 0.000 0.549 202 M N 4.241 123.758 119.600 -0.138 0.000 2.132 202 M HA -0.105 4.374 4.480 -0.003 0.000 0.263 202 M C 0.974 177.120 176.300 -0.257 0.000 1.065 202 M CA 1.088 56.294 55.300 -0.157 0.000 1.122 202 M CB 0.149 32.680 32.600 -0.116 0.000 1.365 202 M HN 0.743 nan 8.290 nan 0.000 0.411 203 L N 0.264 121.240 121.223 -0.412 0.000 3.598 203 L HA -0.249 4.089 4.340 -0.003 0.000 0.422 203 L C -0.268 176.463 176.870 -0.232 0.000 1.262 203 L CA -0.253 54.319 54.840 -0.448 0.000 0.889 203 L CB -2.064 39.706 42.059 -0.483 0.000 1.857 203 L HN 0.298 nan 8.230 nan 0.000 0.858 204 L N -1.819 119.302 121.223 -0.170 0.000 2.867 204 L HA 0.580 4.919 4.340 -0.003 0.000 0.235 204 L C 0.774 177.603 176.870 -0.068 0.000 2.007 204 L CA -1.083 53.692 54.840 -0.107 0.000 2.313 204 L CB 0.402 42.402 42.059 -0.098 0.000 2.475 204 L HN -0.042 nan 8.230 nan 0.000 0.585 205 L N -0.679 120.524 121.223 -0.034 0.000 2.682 205 L HA 0.326 4.664 4.340 -0.003 0.000 0.209 205 L C -0.261 176.643 176.870 0.056 0.000 1.195 205 L CA -0.200 54.647 54.840 0.011 0.000 0.869 205 L CB 0.449 42.521 42.059 0.023 0.000 1.599 205 L HN 0.489 nan 8.230 nan 0.000 0.518 206 T N 0.115 114.746 114.554 0.128 0.000 3.401 206 T HA 0.218 4.567 4.350 -0.003 0.000 0.341 206 T C -0.250 174.658 174.700 0.347 0.000 1.674 206 T CA -0.495 61.753 62.100 0.248 0.000 1.600 206 T CB -0.358 68.648 68.868 0.230 0.000 0.974 206 T HN 0.291 nan 8.240 nan 0.000 0.672 207 N N 2.002 120.928 118.700 0.376 0.000 3.050 207 N HA 0.101 4.839 4.740 -0.003 0.000 0.289 207 N C 1.231 176.910 175.510 0.281 0.000 1.209 207 N CA -0.039 53.218 53.050 0.344 0.000 1.154 207 N CB 0.741 39.420 38.487 0.320 0.000 1.444 207 N HN 0.424 nan 8.380 nan 0.000 0.529 208 T N -0.767 113.895 114.554 0.181 0.000 2.857 208 T HA -0.021 4.327 4.350 -0.003 0.000 0.266 208 T C 1.574 176.018 174.700 -0.427 0.000 1.048 208 T CA 0.886 62.794 62.100 -0.319 0.000 1.139 208 T CB -0.161 68.573 68.868 -0.223 0.000 0.874 208 T HN 0.326 nan 8.240 nan 0.000 0.455 209 F N 1.787 121.672 119.950 -0.108 0.000 2.146 209 F HA 0.080 4.605 4.527 -0.004 0.000 0.298 209 F C 2.775 178.490 175.800 -0.141 0.000 1.096 209 F CA 0.998 58.947 58.000 -0.085 0.000 1.275 209 F CB -0.941 38.102 39.000 0.071 0.000 1.008 209 F HN 0.226 nan 8.300 nan 0.000 0.480 210 G N -0.292 108.581 108.800 0.122 0.000 2.446 210 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.217 210 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.217 210 G C 1.887 176.522 174.900 -0.442 0.000 1.168 210 G CA 0.932 46.049 45.100 0.029 0.000 0.771 210 G HN 0.454 nan 8.290 nan 0.000 0.551 211 A N 0.749 123.143 122.820 -0.710 0.000 1.883 211 A HA 0.002 4.321 4.320 -0.003 0.000 0.217 211 A C 2.426 179.657 177.584 -0.589 0.000 1.186 211 A CA 1.448 52.858 52.037 -1.045 0.000 0.624 211 A CB -0.395 18.026 19.000 -0.966 0.000 0.822 211 A HN 0.389 nan 8.150 nan 0.000 0.444 212 I N -0.008 120.252 120.570 -0.517 0.000 2.226 212 I HA -0.262 3.906 4.170 -0.003 0.000 0.245 212 I C 2.230 178.229 176.117 -0.197 0.000 1.100 212 I CA 1.192 62.270 61.300 -0.369 0.000 1.374 212 I CB -0.432 37.291 38.000 -0.461 0.000 1.057 212 I HN 0.373 nan 8.210 nan 0.000 0.413 213 N N 0.085 118.693 118.700 -0.154 0.000 2.188 213 N HA -0.228 4.510 4.740 -0.003 0.000 0.184 213 N C 1.915 177.400 175.510 -0.042 0.000 1.018 213 N CA 1.298 54.313 53.050 -0.059 0.000 0.858 213 N CB -0.244 38.242 38.487 -0.001 0.000 0.989 213 N HN 0.372 nan 8.380 nan 0.000 0.426 214 Y N 2.246 122.401 120.300 -0.242 0.000 2.181 214 Y HA -0.186 4.362 4.550 -0.003 0.000 0.288 214 Y C 2.299 178.130 175.900 -0.115 0.000 1.146 214 Y CA 1.216 59.200 58.100 -0.194 0.000 1.164 214 Y CB -0.392 37.832 38.460 -0.392 0.000 0.982 214 Y HN -0.232 nan 8.280 nan 0.000 0.515 215 V N 0.513 120.363 119.914 -0.107 0.000 2.295 215 V HA -0.332 3.787 4.120 -0.003 0.000 0.246 215 V C 2.721 178.823 176.094 0.014 0.000 1.049 215 V CA 1.837 64.073 62.300 -0.107 0.000 1.024 215 V CB -1.686 30.115 31.823 -0.036 0.000 0.648 215 V HN 0.568 nan 8.190 nan 0.000 0.447 216 A N 0.813 123.665 122.820 0.053 0.000 1.892 216 A HA -0.283 4.036 4.320 -0.003 0.000 0.218 216 A C 2.458 180.077 177.584 0.058 0.000 1.188 216 A CA 3.075 55.171 52.037 0.099 0.000 0.631 216 A CB -0.982 18.024 19.000 0.010 0.000 0.822 216 A HN 0.662 nan 8.150 nan 0.000 0.447 217 T N -4.140 110.397 114.554 -0.030 0.000 3.044 217 T HA 0.102 4.451 4.350 -0.003 0.000 0.255 217 T C 1.276 175.919 174.700 -0.095 0.000 1.073 217 T CA 1.096 63.170 62.100 -0.042 0.000 1.125 217 T CB 0.099 68.947 68.868 -0.032 0.000 0.908 217 T HN 0.381 nan 8.240 nan 0.000 0.480 218 E N 0.482 120.532 120.200 -0.251 0.000 2.465 218 E HA 0.298 4.646 4.350 -0.003 0.000 0.209 218 E C 1.904 178.319 176.600 -0.307 0.000 0.951 218 E CA 0.195 56.382 56.400 -0.356 0.000 0.997 218 E CB 0.637 29.893 29.700 -0.741 0.000 1.025 218 E HN 0.421 nan 8.360 nan 0.000 0.500 219 V N -0.080 119.673 119.914 -0.269 0.000 2.908 219 V HA 0.099 4.217 4.120 -0.003 0.000 0.240 219 V C 0.559 176.607 176.094 -0.077 0.000 1.117 219 V CA 0.366 62.538 62.300 -0.214 0.000 1.133 219 V CB -0.083 31.551 31.823 -0.315 0.000 0.857 219 V HN 0.031 nan 8.190 nan 0.000 0.478 220 F N 2.915 122.900 119.950 0.059 0.000 2.679 220 F HA 0.403 4.930 4.527 -0.001 0.000 0.351 220 F C 0.834 176.637 175.800 0.005 0.000 1.279 220 F CA 0.333 58.373 58.000 0.067 0.000 1.227 220 F CB -0.584 38.415 39.000 -0.001 0.000 1.623 220 F HN -0.001 nan 8.300 nan 0.000 0.666 221 R N 0.702 121.291 120.500 0.149 0.000 2.698 221 R HA 0.228 4.566 4.340 -0.003 0.000 0.275 221 R C 0.883 177.224 176.300 0.069 0.000 1.001 221 R CA -0.836 55.313 56.100 0.082 0.000 0.896 221 R CB 1.803 32.135 30.300 0.053 0.000 1.218 221 R HN 0.377 nan 8.270 nan 0.000 0.462 222 E N 1.106 121.328 120.200 0.036 0.000 2.204 222 E HA -0.217 4.132 4.350 -0.003 0.000 0.195 222 E C 0.660 177.293 176.600 0.055 0.000 0.990 222 E CA 1.350 57.767 56.400 0.027 0.000 0.821 222 E CB 0.265 29.971 29.700 0.011 0.000 0.750 222 E HN 0.453 nan 8.360 nan 0.000 0.477 223 E N 0.652 120.888 120.200 0.059 0.000 2.110 223 E HA -0.117 4.231 4.350 -0.003 0.000 0.193 223 E C 1.656 178.315 176.600 0.098 0.000 0.988 223 E CA 0.764 57.203 56.400 0.067 0.000 0.804 223 E CB -0.022 29.711 29.700 0.054 0.000 0.745 223 E HN 0.237 nan 8.360 nan 0.000 0.458 224 L N -1.009 120.293 121.223 0.132 0.000 2.612 224 L HA 0.226 4.564 4.340 -0.003 0.000 0.230 224 L C 1.057 178.112 176.870 0.308 0.000 1.140 224 L CA 0.387 55.346 54.840 0.198 0.000 0.896 224 L CB -0.155 42.023 42.059 0.198 0.000 1.065 224 L HN 0.368 nan 8.230 nan 0.000 0.447 225 G N 0.079 109.006 108.800 0.212 0.000 2.157 225 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.239 225 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.239 225 G C 0.450 175.369 174.900 0.032 0.000 0.982 225 G CA -0.035 45.174 45.100 0.182 0.000 0.650 225 G HN 0.480 nan 8.290 nan 0.000 0.527 226 A N 0.140 122.903 122.820 -0.094 0.000 2.498 226 A HA 0.624 4.943 4.320 -0.003 0.000 0.239 226 A C 0.795 178.234 177.584 -0.241 0.000 1.068 226 A CA 0.428 52.182 52.037 -0.472 0.000 0.766 226 A CB 0.198 19.026 19.000 -0.286 0.000 1.003 226 A HN 0.553 nan 8.150 nan 0.000 0.497 227 R N 2.751 123.084 120.500 -0.278 0.000 2.265 227 R HA 0.334 4.673 4.340 -0.003 0.000 0.319 227 R C -1.999 174.222 176.300 -0.131 0.000 1.006 227 R CA -1.646 54.358 56.100 -0.159 0.000 0.880 227 R CB 0.984 31.193 30.300 -0.152 0.000 1.077 227 R HN 0.488 nan 8.270 nan 0.000 0.454 228 P HA -0.124 nan 4.420 nan 0.000 0.225 228 P C 0.034 177.282 177.300 -0.086 0.000 1.156 228 P CA 0.989 64.041 63.100 -0.079 0.000 0.787 228 P CB 0.161 31.828 31.700 -0.056 0.000 0.802 229 D N -0.874 119.474 120.400 -0.085 0.000 2.363 229 D HA 0.093 4.732 4.640 -0.003 0.000 0.220 229 D C 0.665 176.903 176.300 -0.103 0.000 0.994 229 D CA -0.032 53.917 54.000 -0.084 0.000 0.890 229 D CB -0.392 40.365 40.800 -0.071 0.000 0.906 229 D HN 0.070 nan 8.370 nan 0.000 0.530 230 A N 0.122 122.867 122.820 -0.125 0.000 2.316 230 A HA 0.477 4.795 4.320 -0.003 0.000 0.284 230 A C 0.319 177.814 177.584 -0.149 0.000 1.115 230 A CA -0.629 51.320 52.037 -0.148 0.000 0.812 230 A CB 0.639 19.532 19.000 -0.179 0.000 1.064 230 A HN 0.117 nan 8.150 nan 0.000 0.489 231 T N 3.084 117.550 114.554 -0.147 0.000 2.814 231 T HA 0.202 4.550 4.350 -0.003 0.000 0.297 231 T C 0.128 174.751 174.700 -0.129 0.000 0.956 231 T CA 0.276 62.296 62.100 -0.133 0.000 1.123 231 T CB -0.013 68.792 68.868 -0.104 0.000 0.902 231 T HN 0.528 nan 8.240 nan 0.000 0.528 232 K N 2.720 123.003 120.400 -0.195 0.000 2.234 232 K HA 0.548 4.867 4.320 -0.003 0.000 0.282 232 K C -0.730 175.814 176.600 -0.093 0.000 1.039 232 K CA -0.595 55.528 56.287 -0.274 0.000 0.928 232 K CB 1.136 33.131 32.500 -0.842 0.000 1.039 232 K HN 0.270 nan 8.250 nan 0.000 0.470 233 V N 3.772 123.768 119.914 0.136 0.000 2.789 233 V HA 0.357 4.476 4.120 -0.003 0.000 0.311 233 V C -1.229 175.044 176.094 0.299 0.000 1.073 233 V CA -1.058 61.362 62.300 0.201 0.000 0.921 233 V CB 1.963 33.922 31.823 0.228 0.000 1.009 233 V HN 0.496 nan 8.190 nan 0.000 0.426 234 L N 5.167 126.536 121.223 0.244 0.000 2.356 234 L HA 0.656 4.994 4.340 -0.003 0.000 0.277 234 L C -0.706 176.290 176.870 0.209 0.000 0.996 234 L CA -0.326 54.639 54.840 0.208 0.000 0.822 234 L CB 1.462 43.620 42.059 0.165 0.000 1.256 234 L HN 0.561 nan 8.230 nan 0.000 0.413 235 I N 6.398 127.069 120.570 0.169 0.000 2.330 235 I HA 0.369 4.538 4.170 -0.003 0.000 0.286 235 I C -0.386 175.894 176.117 0.271 0.000 1.025 235 I CA -0.258 61.195 61.300 0.255 0.000 1.197 235 I CB 1.036 39.191 38.000 0.259 0.000 1.358 235 I HN 0.442 nan 8.210 nan 0.000 0.467 236 I N 7.534 128.237 120.570 0.223 0.000 2.315 236 I HA 0.351 4.519 4.170 -0.003 0.000 0.291 236 I C -0.320 175.927 176.117 0.216 0.000 1.006 236 I CA -0.344 61.067 61.300 0.184 0.000 1.265 236 I CB 1.043 39.068 38.000 0.041 0.000 1.387 236 I HN 0.398 nan 8.210 nan 0.000 0.475 237 I N 5.975 126.707 120.570 0.270 0.000 2.354 237 I HA 0.469 4.638 4.170 -0.003 0.000 0.286 237 I C 0.033 176.286 176.117 0.227 0.000 1.007 237 I CA -0.002 61.406 61.300 0.179 0.000 1.167 237 I CB 1.663 39.734 38.000 0.117 0.000 1.320 237 I HN 0.531 nan 8.210 nan 0.000 0.458 238 T N 2.062 116.730 114.554 0.191 0.000 2.830 238 T HA 0.170 4.519 4.350 -0.003 0.000 0.322 238 T C -0.277 174.531 174.700 0.180 0.000 1.501 238 T CA -0.593 61.646 62.100 0.231 0.000 1.036 238 T CB 1.356 70.452 68.868 0.380 0.000 1.379 238 T HN 0.696 nan 8.240 nan 0.000 0.493 239 D N 0.527 121.036 120.400 0.181 0.000 2.349 239 D HA 0.250 4.888 4.640 -0.003 0.000 0.224 239 D C 1.547 177.958 176.300 0.187 0.000 1.029 239 D CA 1.048 55.148 54.000 0.168 0.000 0.879 239 D CB -0.432 40.476 40.800 0.180 0.000 0.906 239 D HN 1.228 nan 8.370 nan 0.000 0.528 240 G N 0.476 109.411 108.800 0.226 0.000 2.179 240 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.260 240 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.260 240 G C 0.175 175.192 174.900 0.194 0.000 0.977 240 G CA 0.227 45.460 45.100 0.221 0.000 0.641 240 G HN 0.535 nan 8.290 nan 0.000 0.533 241 E N 0.999 121.314 120.200 0.193 0.000 2.028 241 E HA 0.587 4.936 4.350 -0.003 0.000 0.275 241 E C 0.970 177.680 176.600 0.184 0.000 1.171 241 E CA 0.083 56.571 56.400 0.147 0.000 1.186 241 E CB -0.381 29.371 29.700 0.086 0.000 1.256 241 E HN 0.657 nan 8.360 nan 0.000 0.474 242 A N 1.916 124.883 122.820 0.246 0.000 2.477 242 A HA 0.096 4.414 4.320 -0.003 0.000 0.246 242 A C 1.137 178.863 177.584 0.237 0.000 1.078 242 A CA 0.069 52.295 52.037 0.315 0.000 0.770 242 A CB 0.445 19.730 19.000 0.475 0.000 1.011 242 A HN 0.611 nan 8.150 nan 0.000 0.494 243 T N -1.226 113.457 114.554 0.216 0.000 3.069 243 T HA 0.189 4.537 4.350 -0.003 0.000 0.252 243 T C 0.203 174.987 174.700 0.140 0.000 1.053 243 T CA 0.435 62.620 62.100 0.143 0.000 0.964 243 T CB -0.418 68.512 68.868 0.103 0.000 1.005 243 T HN 0.772 nan 8.240 nan 0.000 0.532 244 D N 1.394 121.919 120.400 0.208 0.000 2.650 244 D HA 0.664 5.302 4.640 -0.003 0.000 0.255 244 D C -0.312 176.025 176.300 0.061 0.000 1.135 244 D CA -0.705 53.383 54.000 0.147 0.000 1.099 244 D CB 1.374 42.285 40.800 0.186 0.000 1.273 244 D HN 0.307 nan 8.370 nan 0.000 0.628 245 S N -3.216 112.368 115.700 -0.194 0.000 2.705 245 S HA 0.883 5.351 4.470 -0.003 0.000 0.280 245 S C 0.230 174.336 174.600 -0.824 0.000 1.174 245 S CA -0.254 57.520 58.200 -0.710 0.000 0.823 245 S CB 1.584 64.564 63.200 -0.365 0.000 1.162 245 S HN 1.478 nan 8.310 nan 0.000 0.487 246 G N 0.890 109.112 108.800 -0.965 0.000 2.240 246 G HA2 0.263 4.221 3.960 -0.003 0.000 0.199 246 G HA3 0.263 4.221 3.960 -0.003 0.000 0.199 246 G C -1.614 173.149 174.900 -0.229 0.000 1.342 246 G CA -0.127 44.720 45.100 -0.421 0.000 1.145 246 G HN 1.664 nan 8.290 nan 0.000 0.477 247 N N -1.051 117.708 118.700 0.097 0.000 2.455 247 N HA 0.659 5.397 4.740 -0.003 0.000 0.278 247 N C 0.086 175.780 175.510 0.307 0.000 1.291 247 N CA -0.488 52.711 53.050 0.250 0.000 0.780 247 N CB 1.880 40.434 38.487 0.111 0.000 1.520 247 N HN 1.286 nan 8.380 nan 0.000 0.486 248 I N -3.371 117.347 120.570 0.247 0.000 3.654 248 I HA 0.469 4.638 4.170 -0.003 0.000 0.337 248 I C -0.436 175.716 176.117 0.057 0.000 1.568 248 I CA -0.477 60.898 61.300 0.125 0.000 1.115 248 I CB 0.219 38.258 38.000 0.065 0.000 1.300 248 I HN 0.271 nan 8.210 nan 0.000 0.471 249 D N 2.782 123.217 120.400 0.058 0.000 2.149 249 D HA -0.180 4.459 4.640 -0.003 0.000 0.198 249 D C 2.328 178.627 176.300 -0.001 0.000 0.990 249 D CA 1.819 55.833 54.000 0.022 0.000 0.839 249 D CB 0.165 40.978 40.800 0.022 0.000 0.948 249 D HN 0.607 nan 8.370 nan 0.000 0.460 250 A N 0.584 123.406 122.820 0.003 0.000 2.076 250 A HA -0.022 4.297 4.320 -0.003 0.000 0.220 250 A C 2.078 179.641 177.584 -0.034 0.000 1.160 250 A CA 1.784 53.813 52.037 -0.013 0.000 0.653 250 A CB -0.310 18.687 19.000 -0.004 0.000 0.801 250 A HN 0.231 nan 8.150 nan 0.000 0.455 251 A N 0.094 122.892 122.820 -0.037 0.000 2.345 251 A HA 0.181 4.500 4.320 -0.003 0.000 0.225 251 A C 1.860 179.395 177.584 -0.081 0.000 1.243 251 A CA 0.769 52.769 52.037 -0.062 0.000 0.875 251 A CB -0.215 18.749 19.000 -0.061 0.000 0.929 251 A HN 0.498 nan 8.150 nan 0.000 0.502 252 K N 0.790 121.150 120.400 -0.067 0.000 2.074 252 K HA -0.204 4.115 4.320 -0.003 0.000 0.209 252 K C -0.272 176.265 176.600 -0.105 0.000 1.048 252 K CA 1.995 58.237 56.287 -0.075 0.000 0.926 252 K CB -0.553 31.914 32.500 -0.055 0.000 0.713 252 K HN 0.243 nan 8.250 nan 0.000 0.444 253 D N 0.708 121.039 120.400 -0.115 0.000 2.336 253 D HA 0.254 4.892 4.640 -0.003 0.000 0.228 253 D C -0.037 176.155 176.300 -0.180 0.000 1.120 253 D CA 0.019 53.938 54.000 -0.135 0.000 0.839 253 D CB 0.032 40.758 40.800 -0.123 0.000 0.932 253 D HN 0.283 nan 8.370 nan 0.000 0.509 254 I N 1.113 121.570 120.570 -0.189 0.000 2.336 254 I HA 0.236 4.404 4.170 -0.003 0.000 0.292 254 I C 0.417 176.440 176.117 -0.157 0.000 0.991 254 I CA -0.873 60.299 61.300 -0.213 0.000 1.227 254 I CB 1.922 39.794 38.000 -0.213 0.000 1.366 254 I HN -0.318 nan 8.210 nan 0.000 0.466 255 I N 6.793 127.290 120.570 -0.120 0.000 2.587 255 I HA 0.059 4.227 4.170 -0.003 0.000 0.284 255 I C 0.316 176.397 176.117 -0.060 0.000 1.134 255 I CA 0.385 61.613 61.300 -0.120 0.000 1.410 255 I CB -0.033 37.988 38.000 0.035 0.000 1.392 255 I HN 0.453 nan 8.210 nan 0.000 0.545 256 R N 6.340 126.719 120.500 -0.202 0.000 2.337 256 R HA 0.415 4.754 4.340 -0.003 0.000 0.319 256 R C -1.411 174.862 176.300 -0.045 0.000 0.954 256 R CA -0.711 55.349 56.100 -0.067 0.000 0.840 256 R CB 1.102 31.346 30.300 -0.093 0.000 1.164 256 R HN 0.409 nan 8.270 nan 0.000 0.472 257 Y N 3.151 123.569 120.300 0.196 0.000 2.320 257 Y HA 0.320 4.870 4.550 -0.001 0.000 0.334 257 Y C 0.395 176.400 175.900 0.175 0.000 1.055 257 Y CA -0.735 57.523 58.100 0.262 0.000 1.143 257 Y CB 1.142 39.755 38.460 0.255 0.000 1.193 257 Y HN 0.278 nan 8.280 nan 0.000 0.477 258 I N 5.450 126.191 120.570 0.285 0.000 2.354 258 I HA 0.259 4.427 4.170 -0.003 0.000 0.292 258 I C -0.555 175.659 176.117 0.163 0.000 0.989 258 I CA -1.018 60.402 61.300 0.199 0.000 1.188 258 I CB 1.305 39.398 38.000 0.154 0.000 1.342 258 I HN 0.447 nan 8.210 nan 0.000 0.457 259 I N 5.372 126.010 120.570 0.113 0.000 2.359 259 I HA 0.345 4.513 4.170 -0.003 0.000 0.284 259 I C 0.785 176.903 176.117 0.001 0.000 1.018 259 I CA -0.265 61.034 61.300 -0.002 0.000 1.173 259 I CB 1.087 38.964 38.000 -0.205 0.000 1.326 259 I HN 0.572 nan 8.210 nan 0.000 0.462 260 G N 6.757 115.570 108.800 0.022 0.000 2.415 260 G HA2 0.629 4.587 3.960 -0.003 0.000 0.269 260 G HA3 0.629 4.587 3.960 -0.003 0.000 0.269 260 G C -0.720 174.182 174.900 0.004 0.000 1.209 260 G CA -0.258 44.868 45.100 0.045 0.000 0.835 260 G HN 0.596 nan 8.290 nan 0.000 0.534 261 I N 0.359 120.943 120.570 0.024 0.000 2.908 261 I HA 0.665 4.833 4.170 -0.003 0.000 0.300 261 I C -0.051 176.085 176.117 0.032 0.000 1.385 261 I CA 0.190 61.492 61.300 0.004 0.000 1.004 261 I CB 2.081 40.064 38.000 -0.029 0.000 1.309 261 I HN 1.403 nan 8.210 nan 0.000 0.449 262 G N 5.551 114.358 108.800 0.012 0.000 2.675 262 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.686 262 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.686 262 G C 0.049 174.925 174.900 -0.040 0.000 1.215 262 G CA -0.067 45.032 45.100 -0.003 0.000 0.777 262 G HN 1.132 nan 8.290 nan 0.000 0.638 263 K N -0.314 120.004 120.400 -0.137 0.000 2.211 263 K HA -0.174 4.144 4.320 -0.003 0.000 0.204 263 K C 1.376 177.888 176.600 -0.148 0.000 1.047 263 K CA 1.914 58.092 56.287 -0.182 0.000 0.935 263 K CB -0.111 32.221 32.500 -0.280 0.000 0.728 263 K HN 0.624 nan 8.250 nan 0.000 0.452 264 H N 1.085 120.182 119.070 0.046 0.000 2.556 264 H HA 0.063 4.617 4.556 -0.003 0.000 0.268 264 H C 1.889 177.250 175.328 0.055 0.000 0.996 264 H CA 1.102 57.180 56.048 0.050 0.000 1.157 264 H CB 0.227 30.023 29.762 0.057 0.000 1.355 264 H HN 0.494 nan 8.280 nan 0.000 0.597 265 S N 0.172 115.952 115.700 0.134 0.000 2.522 265 S HA -0.057 4.412 4.470 -0.003 0.000 0.227 265 S C 1.535 176.185 174.600 0.083 0.000 0.986 265 S CA 0.246 58.511 58.200 0.109 0.000 0.929 265 S CB 0.207 63.459 63.200 0.088 0.000 0.769 265 S HN 0.196 nan 8.310 nan 0.000 0.529 266 Q N 2.160 122.002 119.800 0.070 0.000 2.425 266 Q HA 0.121 4.459 4.340 -0.003 0.000 0.204 266 Q C 0.961 176.990 176.000 0.048 0.000 0.933 266 Q CA 0.663 56.495 55.803 0.048 0.000 0.939 266 Q CB -0.397 28.359 28.738 0.030 0.000 1.044 266 Q HN 0.839 nan 8.270 nan 0.000 0.513 267 T N -2.314 112.279 114.554 0.065 0.000 2.868 267 T HA 0.255 4.603 4.350 -0.003 0.000 0.292 267 T C 1.122 175.840 174.700 0.030 0.000 1.028 267 T CA -0.545 61.586 62.100 0.051 0.000 1.059 267 T CB 1.433 70.338 68.868 0.063 0.000 0.991 267 T HN -0.060 nan 8.240 nan 0.000 0.531 268 K N 0.309 120.718 120.400 0.015 0.000 2.057 268 K HA -0.133 4.185 4.320 -0.003 0.000 0.207 268 K C 2.334 178.929 176.600 -0.009 0.000 1.049 268 K CA 1.596 57.879 56.287 -0.006 0.000 0.931 268 K CB -0.114 32.380 32.500 -0.009 0.000 0.714 268 K HN 0.799 nan 8.250 nan 0.000 0.440 269 E N 0.465 120.669 120.200 0.006 0.000 2.072 269 E HA -0.144 4.204 4.350 -0.003 0.000 0.191 269 E C 1.846 178.454 176.600 0.013 0.000 0.985 269 E CA 1.069 57.473 56.400 0.007 0.000 0.801 269 E CB 0.167 29.878 29.700 0.018 0.000 0.750 269 E HN 0.143 nan 8.360 nan 0.000 0.452 270 S N 0.614 116.336 115.700 0.035 0.000 2.368 270 S HA -0.138 4.330 4.470 -0.003 0.000 0.224 270 S C 1.869 176.497 174.600 0.048 0.000 1.029 270 S CA 0.803 59.037 58.200 0.056 0.000 0.988 270 S CB -0.118 63.137 63.200 0.092 0.000 0.838 270 S HN 0.280 nan 8.310 nan 0.000 0.462 271 Q N 1.108 120.928 119.800 0.034 0.000 2.084 271 Q HA -0.115 4.223 4.340 -0.003 0.000 0.202 271 Q C 2.042 178.034 176.000 -0.014 0.000 0.978 271 Q CA 1.245 57.067 55.803 0.031 0.000 0.844 271 Q CB -0.410 28.310 28.738 -0.031 0.000 0.898 271 Q HN 0.657 nan 8.270 nan 0.000 0.426 272 E N -0.221 119.938 120.200 -0.069 0.000 2.110 272 E HA -0.123 4.226 4.350 -0.003 0.000 0.193 272 E C 2.004 178.561 176.600 -0.072 0.000 0.988 272 E CA 1.452 57.803 56.400 -0.081 0.000 0.804 272 E CB 0.019 29.679 29.700 -0.066 0.000 0.745 272 E HN 0.328 nan 8.360 nan 0.000 0.458 273 T N 1.685 116.177 114.554 -0.104 0.000 2.708 273 T HA -0.128 4.221 4.350 -0.003 0.000 0.266 273 T C 1.996 176.419 174.700 -0.462 0.000 1.037 273 T CA 0.831 62.747 62.100 -0.305 0.000 1.146 273 T CB -0.239 68.500 68.868 -0.214 0.000 0.865 273 T HN 0.085 nan 8.240 nan 0.000 0.435 274 L N 0.089 121.244 121.223 -0.112 0.000 2.042 274 L HA -0.175 4.164 4.340 -0.003 0.000 0.210 274 L C 2.635 179.522 176.870 0.029 0.000 1.076 274 L CA 1.583 56.444 54.840 0.034 0.000 0.749 274 L CB -0.693 41.463 42.059 0.162 0.000 0.893 274 L HN 0.319 nan 8.230 nan 0.000 0.432 275 H N -0.550 118.475 119.070 -0.076 0.000 2.423 275 H HA -0.167 4.387 4.556 -0.003 0.000 0.297 275 H C 2.140 177.421 175.328 -0.079 0.000 1.075 275 H CA 1.351 57.374 56.048 -0.042 0.000 1.342 275 H CB -0.097 29.650 29.762 -0.025 0.000 1.395 275 H HN 0.145 nan 8.280 nan 0.000 0.530 276 K N 0.381 120.743 120.400 -0.063 0.000 2.063 276 K HA -0.127 4.192 4.320 -0.003 0.000 0.208 276 K C 1.290 177.850 176.600 -0.067 0.000 1.048 276 K CA 1.407 57.623 56.287 -0.119 0.000 0.928 276 K CB -0.420 31.945 32.500 -0.225 0.000 0.713 276 K HN 0.114 nan 8.250 nan 0.000 0.442 277 F N 0.890 120.799 119.950 -0.069 0.000 2.325 277 F HA 0.262 4.787 4.527 -0.003 0.000 0.299 277 F C 1.244 176.973 175.800 -0.118 0.000 1.090 277 F CA 0.067 57.988 58.000 -0.131 0.000 1.392 277 F CB -1.138 37.767 39.000 -0.158 0.000 1.053 277 F HN 0.018 nan 8.300 nan 0.000 0.521 278 A N 0.067 122.924 122.820 0.061 0.000 2.386 278 A HA 0.385 4.704 4.320 -0.003 0.000 0.248 278 A C 0.792 178.264 177.584 -0.188 0.000 1.082 278 A CA -0.329 51.677 52.037 -0.051 0.000 0.789 278 A CB -0.065 18.898 19.000 -0.062 0.000 1.025 278 A HN 0.147 nan 8.150 nan 0.000 0.490 279 S N 1.026 116.455 115.700 -0.452 0.000 2.593 279 S HA 0.285 4.753 4.470 -0.003 0.000 0.269 279 S C 0.074 174.326 174.600 -0.581 0.000 1.334 279 S CA -0.382 57.386 58.200 -0.719 0.000 1.015 279 S CB 0.358 62.715 63.200 -1.405 0.000 0.912 279 S HN 0.566 nan 8.310 nan 0.000 0.541 280 K N 2.487 122.664 120.400 -0.371 0.000 2.164 280 K HA 0.430 4.748 4.320 -0.003 0.000 0.258 280 K C -2.537 174.082 176.600 0.031 0.000 0.951 280 K CA -2.237 53.992 56.287 -0.098 0.000 0.844 280 K CB 0.602 33.067 32.500 -0.058 0.000 1.099 280 K HN 0.414 nan 8.250 nan 0.000 0.435 281 P HA 0.163 nan 4.420 nan 0.000 0.276 281 P C 0.260 177.684 177.300 0.206 0.000 1.253 281 P CA -0.196 62.990 63.100 0.143 0.000 0.766 281 P CB 1.076 32.845 31.700 0.116 0.000 0.845 282 A N 3.433 126.319 122.820 0.109 0.000 1.978 282 A HA -0.206 4.113 4.320 -0.003 0.000 0.220 282 A C 2.388 179.970 177.584 -0.003 0.000 1.170 282 A CA 2.071 54.125 52.037 0.029 0.000 0.636 282 A CB -1.245 17.713 19.000 -0.070 0.000 0.810 282 A HN 0.621 nan 8.150 nan 0.000 0.448 283 S N -0.275 115.463 115.700 0.063 0.000 2.392 283 S HA -0.225 4.243 4.470 -0.003 0.000 0.232 283 S C 1.708 176.321 174.600 0.021 0.000 1.041 283 S CA 1.835 60.071 58.200 0.059 0.000 1.026 283 S CB -0.355 62.890 63.200 0.074 0.000 0.845 283 S HN 0.630 nan 8.310 nan 0.000 0.465 284 E N -0.547 119.656 120.200 0.005 0.000 2.250 284 E HA 0.097 4.445 4.350 -0.003 0.000 0.192 284 E C 1.172 177.601 176.600 -0.284 0.000 0.986 284 E CA 0.533 56.843 56.400 -0.150 0.000 0.849 284 E CB -0.200 29.345 29.700 -0.259 0.000 0.797 284 E HN 0.712 nan 8.360 nan 0.000 0.482 285 F N 0.409 120.311 119.950 -0.081 0.000 2.721 285 F HA 0.104 4.630 4.527 -0.001 0.000 0.301 285 F C 0.749 176.535 175.800 -0.024 0.000 1.096 285 F CA -0.050 57.858 58.000 -0.155 0.000 1.308 285 F CB 0.813 39.599 39.000 -0.356 0.000 1.086 285 F HN -0.302 nan 8.300 nan 0.000 0.587 286 V N 1.090 121.045 119.914 0.069 0.000 2.435 286 V HA 0.441 4.560 4.120 -0.003 0.000 0.290 286 V C -0.392 175.736 176.094 0.055 0.000 1.030 286 V CA -0.737 61.572 62.300 0.014 0.000 0.881 286 V CB 1.661 33.351 31.823 -0.221 0.000 0.983 286 V HN -0.029 nan 8.190 nan 0.000 0.445 287 K N 4.864 125.314 120.400 0.083 0.000 2.422 287 K HA 0.628 4.947 4.320 -0.003 0.000 0.251 287 K C -1.587 175.041 176.600 0.047 0.000 0.933 287 K CA -0.510 55.820 56.287 0.071 0.000 0.798 287 K CB 1.708 34.264 32.500 0.092 0.000 1.238 287 K HN 0.456 nan 8.250 nan 0.000 0.428 288 I N 5.300 125.893 120.570 0.038 0.000 2.382 288 I HA 0.235 4.403 4.170 -0.003 0.000 0.285 288 I C -0.703 175.416 176.117 0.003 0.000 1.007 288 I CA -0.981 60.334 61.300 0.024 0.000 1.142 288 I CB 1.067 39.090 38.000 0.039 0.000 1.289 288 I HN 0.603 nan 8.210 nan 0.000 0.453 289 L N 5.831 127.035 121.223 -0.032 0.000 2.499 289 L HA 0.021 4.360 4.340 -0.003 0.000 0.273 289 L C 0.478 177.337 176.870 -0.018 0.000 1.195 289 L CA 0.528 55.345 54.840 -0.039 0.000 0.882 289 L CB -0.187 41.811 42.059 -0.102 0.000 1.133 289 L HN 0.448 nan 8.230 nan 0.000 0.483 290 D N 1.232 121.628 120.400 -0.005 0.000 2.380 290 D HA 0.144 4.783 4.640 -0.003 0.000 0.230 290 D C 0.756 177.053 176.300 -0.006 0.000 1.154 290 D CA -0.094 53.904 54.000 -0.004 0.000 0.859 290 D CB 0.764 41.564 40.800 0.000 0.000 1.045 290 D HN 0.621 nan 8.370 nan 0.000 0.495 291 T N 0.650 115.198 114.554 -0.010 0.000 3.163 291 T HA 0.369 4.717 4.350 -0.003 0.000 0.252 291 T C 1.336 176.033 174.700 -0.005 0.000 1.056 291 T CA -0.040 62.056 62.100 -0.008 0.000 0.947 291 T CB 0.067 68.929 68.868 -0.011 0.000 1.016 291 T HN 0.565 nan 8.240 nan 0.000 0.554 292 G N 1.614 110.411 108.800 -0.006 0.000 2.132 292 G HA2 -0.199 3.760 3.960 -0.003 0.000 0.228 292 G HA3 -0.199 3.760 3.960 -0.003 0.000 0.228 292 G C 0.144 175.041 174.900 -0.004 0.000 1.000 292 G CA 0.074 45.172 45.100 -0.004 0.000 0.693 292 G HN 0.585 nan 8.290 nan 0.000 0.515 293 E N -0.671 119.522 120.200 -0.012 0.000 2.693 293 E HA 0.154 4.503 4.350 -0.003 0.000 0.214 293 E C 1.813 178.390 176.600 -0.037 0.000 0.990 293 E CA -0.405 55.986 56.400 -0.014 0.000 1.047 293 E CB 0.273 29.966 29.700 -0.012 0.000 1.039 293 E HN 0.426 nan 8.360 nan 0.000 0.475 294 K N 0.603 120.972 120.400 -0.051 0.000 2.097 294 K HA -0.055 4.263 4.320 -0.003 0.000 0.205 294 K C 1.927 178.436 176.600 -0.151 0.000 1.050 294 K CA 0.821 57.061 56.287 -0.078 0.000 0.938 294 K CB 0.082 32.543 32.500 -0.065 0.000 0.718 294 K HN 0.180 nan 8.250 nan 0.000 0.442 295 L N 1.191 122.300 121.223 -0.191 0.000 2.083 295 L HA -0.181 4.157 4.340 -0.003 0.000 0.209 295 L C 2.364 178.900 176.870 -0.557 0.000 1.083 295 L CA 1.278 55.856 54.840 -0.436 0.000 0.752 295 L CB -0.265 41.597 42.059 -0.327 0.000 0.899 295 L HN 0.148 nan 8.230 nan 0.000 0.433 296 K N -0.162 120.157 120.400 -0.135 0.000 2.057 296 K HA -0.171 4.148 4.320 -0.003 0.000 0.207 296 K C 1.662 178.264 176.600 0.005 0.000 1.049 296 K CA 1.479 57.806 56.287 0.066 0.000 0.931 296 K CB -0.119 32.434 32.500 0.088 0.000 0.714 296 K HN 0.264 nan 8.250 nan 0.000 0.440 297 D N 0.940 121.305 120.400 -0.058 0.000 2.144 297 D HA -0.153 4.485 4.640 -0.003 0.000 0.199 297 D C 1.784 178.046 176.300 -0.064 0.000 0.984 297 D CA 0.707 54.681 54.000 -0.043 0.000 0.834 297 D CB -0.141 40.632 40.800 -0.045 0.000 0.955 297 D HN 0.028 nan 8.370 nan 0.000 0.465 298 L N -0.041 121.079 121.223 -0.171 0.000 2.005 298 L HA -0.099 4.240 4.340 -0.003 0.000 0.207 298 L C 1.938 178.750 176.870 -0.096 0.000 1.072 298 L CA 1.466 56.193 54.840 -0.188 0.000 0.744 298 L CB -0.717 41.145 42.059 -0.329 0.000 0.895 298 L HN -0.147 nan 8.230 nan 0.000 0.433 299 F N 0.049 120.007 119.950 0.013 0.000 2.091 299 F HA -0.226 4.300 4.527 -0.002 0.000 0.299 299 F C 2.537 178.348 175.800 0.017 0.000 1.103 299 F CA 1.753 59.762 58.000 0.015 0.000 1.228 299 F CB -1.909 37.097 39.000 0.011 0.000 0.984 299 F HN 0.070 nan 8.300 nan 0.000 0.477 300 T N -0.556 114.115 114.554 0.196 0.000 2.635 300 T HA -0.282 4.067 4.350 -0.003 0.000 0.267 300 T C 1.892 176.644 174.700 0.086 0.000 1.040 300 T CA 1.796 63.965 62.100 0.115 0.000 1.156 300 T CB -0.444 68.471 68.868 0.077 0.000 0.863 300 T HN 0.362 nan 8.240 nan 0.000 0.430 301 E N 0.513 120.752 120.200 0.065 0.000 2.051 301 E HA -0.092 4.257 4.350 -0.003 0.000 0.192 301 E C 2.276 178.919 176.600 0.073 0.000 0.991 301 E CA 0.846 57.279 56.400 0.054 0.000 0.799 301 E CB -0.183 29.535 29.700 0.030 0.000 0.748 301 E HN 0.432 nan 8.360 nan 0.000 0.449 302 L N 0.769 122.043 121.223 0.084 0.000 2.046 302 L HA -0.222 4.116 4.340 -0.003 0.000 0.208 302 L C 2.780 179.722 176.870 0.120 0.000 1.077 302 L CA 0.976 55.876 54.840 0.099 0.000 0.747 302 L CB -0.487 41.641 42.059 0.114 0.000 0.896 302 L HN 0.209 nan 8.230 nan 0.000 0.432 303 Q N 0.373 120.248 119.800 0.124 0.000 2.197 303 Q HA -0.239 4.099 4.340 -0.003 0.000 0.207 303 Q C 2.126 178.191 176.000 0.109 0.000 0.984 303 Q CA 1.547 57.415 55.803 0.108 0.000 0.869 303 Q CB -0.190 28.597 28.738 0.082 0.000 0.906 303 Q HN 0.551 nan 8.270 nan 0.000 0.426 304 K N 0.163 120.622 120.400 0.098 0.000 2.167 304 K HA -0.071 4.247 4.320 -0.003 0.000 0.203 304 K C 1.978 178.702 176.600 0.207 0.000 1.052 304 K CA 0.803 57.145 56.287 0.092 0.000 0.956 304 K CB 0.179 32.716 32.500 0.062 0.000 0.735 304 K HN -0.065 nan 8.250 nan 0.000 0.451 305 K N 0.479 120.992 120.400 0.187 0.000 2.202 305 K HA 0.161 4.479 4.320 -0.003 0.000 0.201 305 K C 1.778 178.469 176.600 0.151 0.000 1.051 305 K CA 0.533 56.922 56.287 0.171 0.000 0.977 305 K CB 0.286 32.839 32.500 0.088 0.000 0.792 305 K HN -0.003 nan 8.250 nan 0.000 0.469 306 I N -0.494 120.168 120.570 0.153 0.000 2.480 306 I HA -0.092 4.077 4.170 -0.003 0.000 0.251 306 I C -0.237 175.992 176.117 0.186 0.000 1.124 306 I CA 0.245 61.598 61.300 0.089 0.000 1.444 306 I CB 0.048 38.099 38.000 0.086 0.000 1.098 306 I HN 0.061 nan 8.210 nan 0.000 0.428 307 Y N 0.000 120.313 120.300 0.022 0.000 2.660 307 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 307 Y CA 0.000 58.111 58.100 0.018 0.000 1.940 307 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 307 Y HN 0.000 nan 8.280 nan 0.000 0.758