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 3bqn_1_B 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 3.960 3.960 -0.000 0.000 0.244 128 G C 0.000 174.821 174.900 -0.132 0.000 0.946 128 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 129 N N 0.888 119.505 118.700 -0.139 0.000 2.530 129 N HA 0.484 5.224 4.740 -0.000 0.000 0.273 129 N C -0.602 174.755 175.510 -0.255 0.000 1.173 129 N CA 0.233 53.172 53.050 -0.184 0.000 0.967 129 N CB 2.191 40.589 38.487 -0.147 0.000 1.109 129 N HN 0.053 nan 8.380 nan 0.000 0.453 130 V N 1.999 121.689 119.914 -0.374 0.000 2.407 130 V HA 0.191 4.311 4.120 -0.000 0.000 0.291 130 V C -0.680 175.205 176.094 -0.348 0.000 1.018 130 V CA -0.859 61.184 62.300 -0.428 0.000 0.842 130 V CB 1.699 33.041 31.823 -0.801 0.000 0.996 130 V HN 0.466 nan 8.190 nan 0.000 0.426 131 D N 4.704 124.970 120.400 -0.223 0.000 2.373 131 D HA 0.493 5.133 4.640 -0.000 0.000 0.227 131 D C -0.493 175.886 176.300 0.133 0.000 1.091 131 D CA 0.077 53.975 54.000 -0.170 0.000 0.840 131 D CB 2.057 42.657 40.800 -0.334 0.000 1.060 131 D HN 0.414 nan 8.370 nan 0.000 0.502 132 L N 2.495 123.801 121.223 0.138 0.000 2.341 132 L HA 0.537 4.876 4.340 -0.000 0.000 0.278 132 L C -1.257 175.697 176.870 0.141 0.000 1.005 132 L CA -0.723 54.203 54.840 0.144 0.000 0.818 132 L CB 1.617 43.701 42.059 0.042 0.000 1.259 132 L HN 0.028 nan 8.230 nan 0.000 0.418 133 V N 4.920 124.868 119.914 0.056 0.000 2.417 133 V HA 0.379 4.499 4.120 -0.000 0.000 0.291 133 V C -0.512 175.524 176.094 -0.098 0.000 1.024 133 V CA -0.358 61.898 62.300 -0.073 0.000 0.861 133 V CB 1.450 33.183 31.823 -0.150 0.000 0.985 133 V HN 0.487 nan 8.190 nan 0.000 0.436 134 F N 5.337 125.360 119.950 0.123 0.000 2.421 134 F HA 0.468 4.994 4.527 -0.002 0.000 0.358 134 F C 0.007 175.954 175.800 0.246 0.000 1.115 134 F CA -0.363 57.751 58.000 0.191 0.000 1.160 134 F CB 1.185 40.279 39.000 0.157 0.000 1.123 134 F HN 0.297 nan 8.300 nan 0.000 0.508 135 L N 7.569 129.040 121.223 0.414 0.000 2.301 135 L HA 0.482 4.822 4.340 -0.000 0.000 0.278 135 L C -0.970 176.239 176.870 0.565 0.000 1.022 135 L CA -0.712 54.342 54.840 0.358 0.000 0.854 135 L CB -0.227 41.902 42.059 0.116 0.000 1.226 135 L HN 0.402 nan 8.230 nan 0.000 0.429 136 F N 1.390 121.594 119.950 0.423 0.000 2.469 136 F HA 0.546 5.063 4.527 -0.018 0.000 0.332 136 F C 0.120 175.984 175.800 0.107 0.000 1.103 136 F CA -1.059 57.127 58.000 0.310 0.000 0.979 136 F CB 0.735 39.817 39.000 0.138 0.000 1.137 136 F HN 0.370 nan 8.300 nan 0.000 0.463 137 D N 2.422 122.798 120.400 -0.039 0.000 2.450 137 D HA 0.170 4.810 4.640 -0.000 0.000 0.247 137 D C 0.564 176.785 176.300 -0.132 0.000 1.162 137 D CA 0.451 54.116 54.000 -0.559 0.000 0.879 137 D CB 1.579 42.275 40.800 -0.174 0.000 1.163 137 D HN 0.950 nan 8.370 nan 0.000 0.472 138 G N 2.158 110.799 108.800 -0.266 0.000 4.044 138 G HA2 0.123 4.083 3.960 -0.000 0.000 0.297 138 G HA3 0.123 4.083 3.960 -0.000 0.000 0.297 138 G C 0.431 175.361 174.900 0.050 0.000 1.101 138 G CA -0.168 44.937 45.100 0.009 0.000 0.884 138 G HN 0.473 nan 8.290 nan 0.000 0.538 139 S N -0.813 114.875 115.700 -0.021 0.000 2.589 139 S HA 0.194 4.664 4.470 -0.000 0.000 0.265 139 S C 1.674 176.283 174.600 0.014 0.000 1.342 139 S CA -0.363 57.813 58.200 -0.040 0.000 1.005 139 S CB 1.321 64.476 63.200 -0.076 0.000 0.909 139 S HN 0.180 nan 8.310 nan 0.000 0.555 140 M N 1.732 121.280 119.600 -0.086 0.000 2.202 140 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 140 M C 2.060 178.330 176.300 -0.050 0.000 1.063 140 M CA 2.171 57.398 55.300 -0.122 0.000 1.097 140 M CB -0.661 31.878 32.600 -0.102 0.000 1.382 140 M HN 0.965 nan 8.290 nan 0.000 0.413 141 S N 0.348 116.037 115.700 -0.017 0.000 2.423 141 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 141 S C 0.793 175.420 174.600 0.044 0.000 1.014 141 S CA 0.203 58.411 58.200 0.014 0.000 0.965 141 S CB -0.900 62.269 63.200 -0.052 0.000 0.785 141 S HN 0.523 nan 8.310 nan 0.000 0.495 142 L N 3.020 124.286 121.223 0.071 0.000 2.418 142 L HA 0.181 4.521 4.340 -0.000 0.000 0.274 142 L C 0.531 177.440 176.870 0.065 0.000 1.135 142 L CA -0.376 54.491 54.840 0.044 0.000 0.870 142 L CB 0.361 42.448 42.059 0.047 0.000 1.154 142 L HN 0.264 nan 8.230 nan 0.000 0.462 143 Q N 4.700 124.473 119.800 -0.044 0.000 2.421 143 Q HA 0.077 4.417 4.340 -0.000 0.000 0.255 143 Q C -1.471 174.518 176.000 -0.019 0.000 1.013 143 Q CA -1.570 54.215 55.803 -0.030 0.000 0.895 143 Q CB 0.406 29.110 28.738 -0.057 0.000 1.271 143 Q HN 0.334 nan 8.270 nan 0.000 0.460 144 P HA -0.223 nan 4.420 nan 0.000 0.216 144 P C 0.871 178.186 177.300 0.025 0.000 1.153 144 P CA 1.727 64.865 63.100 0.063 0.000 0.858 144 P CB 0.132 31.859 31.700 0.046 0.000 0.789 145 D N -0.074 120.307 120.400 -0.032 0.000 2.178 145 D HA -0.187 4.453 4.640 -0.000 0.000 0.202 145 D C 1.492 177.710 176.300 -0.137 0.000 0.974 145 D CA 1.210 55.176 54.000 -0.058 0.000 0.841 145 D CB -0.666 40.108 40.800 -0.043 0.000 0.953 145 D HN 0.259 nan 8.370 nan 0.000 0.478 146 E N -0.317 119.711 120.200 -0.287 0.000 2.047 146 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 146 E C 1.963 178.289 176.600 -0.456 0.000 0.987 146 E CA 0.636 56.605 56.400 -0.718 0.000 0.799 146 E CB -0.370 28.515 29.700 -1.357 0.000 0.752 146 E HN 0.229 nan 8.360 nan 0.000 0.449 147 F N 2.209 121.910 119.950 -0.414 0.000 2.095 147 F HA -0.270 4.249 4.527 -0.014 0.000 0.298 147 F C 2.534 178.216 175.800 -0.196 0.000 1.104 147 F CA 1.833 59.643 58.000 -0.316 0.000 1.232 147 F CB -0.167 38.538 39.000 -0.491 0.000 0.987 147 F HN -0.067 nan 8.300 nan 0.000 0.475 148 Q N 0.872 120.605 119.800 -0.113 0.000 2.096 148 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 148 Q C 2.086 177.974 176.000 -0.186 0.000 0.982 148 Q CA 2.052 57.759 55.803 -0.161 0.000 0.850 148 Q CB -0.294 28.409 28.738 -0.059 0.000 0.901 148 Q HN 0.419 nan 8.270 nan 0.000 0.422 149 K N -0.431 119.897 120.400 -0.119 0.000 2.147 149 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 149 K C 2.025 178.599 176.600 -0.044 0.000 1.049 149 K CA 1.333 57.594 56.287 -0.042 0.000 0.936 149 K CB -0.161 32.376 32.500 0.061 0.000 0.722 149 K HN 0.271 nan 8.250 nan 0.000 0.446 150 I N 1.048 121.562 120.570 -0.094 0.000 2.142 150 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 150 I C 2.126 178.044 176.117 -0.333 0.000 1.078 150 I CA 1.308 62.522 61.300 -0.144 0.000 1.343 150 I CB -0.350 37.551 38.000 -0.165 0.000 1.046 150 I HN 0.115 nan 8.210 nan 0.000 0.405 151 L N 0.336 121.241 121.223 -0.529 0.000 2.043 151 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 151 L C 2.155 178.783 176.870 -0.405 0.000 1.075 151 L CA 1.385 55.882 54.840 -0.571 0.000 0.752 151 L CB -0.798 40.940 42.059 -0.535 0.000 0.891 151 L HN 0.302 nan 8.230 nan 0.000 0.432 152 D N -0.540 119.689 120.400 -0.286 0.000 2.149 152 D HA -0.176 4.463 4.640 -0.000 0.000 0.201 152 D C 1.890 178.018 176.300 -0.285 0.000 0.972 152 D CA 0.937 54.786 54.000 -0.251 0.000 0.835 152 D CB -0.194 40.504 40.800 -0.171 0.000 0.966 152 D HN 0.202 nan 8.370 nan 0.000 0.476 153 F N 1.365 121.098 119.950 -0.362 0.000 2.095 153 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 153 F C 2.317 177.809 175.800 -0.513 0.000 1.104 153 F CA 1.390 59.157 58.000 -0.388 0.000 1.232 153 F CB -0.290 38.567 39.000 -0.237 0.000 0.987 153 F HN -0.174 nan 8.300 nan 0.000 0.475 154 M N 0.138 119.358 119.600 -0.634 0.000 2.108 154 M HA -0.251 4.229 4.480 -0.000 0.000 0.261 154 M C 2.137 177.900 176.300 -0.895 0.000 1.066 154 M CA 1.898 56.542 55.300 -1.093 0.000 1.107 154 M CB -0.496 31.410 32.600 -1.156 0.000 1.356 154 M HN 0.075 nan 8.290 nan 0.000 0.406 155 K N 0.075 120.096 120.400 -0.631 0.000 2.057 155 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 155 K C 1.511 177.808 176.600 -0.506 0.000 1.050 155 K CA 1.271 57.268 56.287 -0.482 0.000 0.935 155 K CB -0.254 32.031 32.500 -0.359 0.000 0.715 155 K HN 0.290 nan 8.250 nan 0.000 0.439 156 D N 0.688 120.692 120.400 -0.660 0.000 2.104 156 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 156 D C 2.005 177.843 176.300 -0.769 0.000 0.994 156 D CA 0.934 54.408 54.000 -0.877 0.000 0.830 156 D CB -0.321 39.568 40.800 -1.519 0.000 0.959 156 D HN -0.079 nan 8.370 nan 0.000 0.452 157 V N 0.911 120.364 119.914 -0.769 0.000 2.295 157 V HA -0.249 3.870 4.120 -0.000 0.000 0.246 157 V C 2.538 178.448 176.094 -0.307 0.000 1.049 157 V CA 1.432 63.515 62.300 -0.362 0.000 1.024 157 V CB -0.400 31.204 31.823 -0.364 0.000 0.648 157 V HN 0.215 nan 8.190 nan 0.000 0.447 158 M N -0.761 118.535 119.600 -0.506 0.000 2.117 158 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 158 M C 2.292 178.479 176.300 -0.188 0.000 1.065 158 M CA 1.819 56.757 55.300 -0.603 0.000 1.114 158 M CB -0.486 31.707 32.600 -0.677 0.000 1.361 158 M HN 0.241 nan 8.290 nan 0.000 0.408 159 K N 0.075 120.378 120.400 -0.162 0.000 2.057 159 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 159 K C 2.043 178.649 176.600 0.011 0.000 1.049 159 K CA 1.142 57.397 56.287 -0.054 0.000 0.931 159 K CB -0.148 32.297 32.500 -0.091 0.000 0.714 159 K HN -0.016 nan 8.250 nan 0.000 0.440 160 K N 1.265 121.679 120.400 0.023 0.000 2.148 160 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 160 K C 1.197 177.823 176.600 0.044 0.000 1.050 160 K CA 1.105 57.433 56.287 0.068 0.000 0.942 160 K CB 0.127 32.716 32.500 0.149 0.000 0.724 160 K HN 0.056 nan 8.250 nan 0.000 0.446 161 L N 1.415 122.666 121.223 0.047 0.000 2.791 161 L HA 0.211 4.551 4.340 -0.000 0.000 0.239 161 L C 0.022 177.041 176.870 0.248 0.000 1.203 161 L CA -0.505 54.390 54.840 0.091 0.000 1.002 161 L CB -0.038 42.011 42.059 -0.017 0.000 1.295 161 L HN 0.059 nan 8.230 nan 0.000 0.504 162 S N -0.499 115.331 115.700 0.217 0.000 2.568 162 S HA 0.024 4.494 4.470 -0.000 0.000 0.282 162 S C 0.928 175.661 174.600 0.221 0.000 1.338 162 S CA -0.403 57.959 58.200 0.269 0.000 1.045 162 S CB 0.414 63.715 63.200 0.169 0.000 0.873 162 S HN 0.536 nan 8.310 nan 0.000 0.516 163 N N -0.182 118.659 118.700 0.234 0.000 2.747 163 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 163 N C 0.278 175.885 175.510 0.163 0.000 1.107 163 N CA 1.482 54.631 53.050 0.166 0.000 0.707 163 N CB -2.348 36.204 38.487 0.109 0.000 1.054 163 N HN 1.077 nan 8.380 nan 0.000 0.555 164 T N -5.068 109.616 114.554 0.217 0.000 2.768 164 T HA 0.509 4.858 4.350 -0.000 0.000 0.268 164 T C 1.139 175.947 174.700 0.179 0.000 0.969 164 T CA -0.161 62.065 62.100 0.210 0.000 1.008 164 T CB 1.160 70.206 68.868 0.297 0.000 1.371 164 T HN -0.104 nan 8.240 nan 0.000 0.587 165 S N -0.489 115.294 115.700 0.139 0.000 2.603 165 S HA 0.205 4.675 4.470 -0.000 0.000 0.220 165 S C -0.376 174.161 174.600 -0.104 0.000 0.967 165 S CA -0.191 58.009 58.200 0.001 0.000 0.920 165 S CB -0.699 62.459 63.200 -0.070 0.000 0.773 165 S HN 0.534 nan 8.310 nan 0.000 0.529 166 Y N 2.405 122.639 120.300 -0.110 0.000 2.359 166 Y HA 0.395 4.944 4.550 -0.002 0.000 0.330 166 Y C 0.766 176.383 175.900 -0.472 0.000 1.143 166 Y CA -0.207 57.676 58.100 -0.361 0.000 1.318 166 Y CB 0.418 38.602 38.460 -0.460 0.000 1.234 166 Y HN 0.114 nan 8.280 nan 0.000 0.522 167 Q N 2.670 122.197 119.800 -0.454 0.000 2.372 167 Q HA 0.557 4.897 4.340 -0.000 0.000 0.273 167 Q C -1.657 174.138 176.000 -0.342 0.000 1.078 167 Q CA -0.794 54.814 55.803 -0.324 0.000 0.806 167 Q CB 2.326 31.115 28.738 0.085 0.000 1.332 167 Q HN 0.544 nan 8.270 nan 0.000 0.435 168 F N 0.430 120.421 119.950 0.069 0.000 2.546 168 F HA 0.856 5.382 4.527 -0.003 0.000 0.320 168 F C 0.011 175.820 175.800 0.016 0.000 1.076 168 F CA -0.878 57.193 58.000 0.120 0.000 0.928 168 F CB 1.899 40.920 39.000 0.035 0.000 1.189 168 F HN 0.537 nan 8.300 nan 0.000 0.465 169 A N 1.163 123.821 122.820 -0.269 0.000 2.498 169 A HA 0.954 5.274 4.320 -0.000 0.000 0.298 169 A C -1.633 175.546 177.584 -0.675 0.000 1.075 169 A CA -0.740 50.761 52.037 -0.894 0.000 0.714 169 A CB 1.495 19.633 19.000 -1.436 0.000 1.299 169 A HN 1.063 nan 8.150 nan 0.000 0.407 170 A N 0.595 122.831 122.820 -0.974 0.000 2.374 170 A HA 0.700 5.020 4.320 -0.000 0.000 0.305 170 A C -1.247 176.305 177.584 -0.053 0.000 1.053 170 A CA -0.455 51.412 52.037 -0.282 0.000 0.726 170 A CB 1.382 20.271 19.000 -0.186 0.000 1.229 170 A HN 1.380 nan 8.150 nan 0.000 0.431 171 V N 2.700 122.704 119.914 0.150 0.000 2.483 171 V HA 0.379 4.499 4.120 -0.000 0.000 0.297 171 V C -0.021 175.979 176.094 -0.156 0.000 1.027 171 V CA -0.519 61.824 62.300 0.072 0.000 0.855 171 V CB 1.538 33.429 31.823 0.114 0.000 0.995 171 V HN 0.984 nan 8.190 nan 0.000 0.424 172 Q N 4.029 123.588 119.800 -0.402 0.000 2.261 172 Q HA 0.563 4.903 4.340 -0.000 0.000 0.252 172 Q C -1.329 174.562 176.000 -0.181 0.000 0.915 172 Q CA -0.469 54.852 55.803 -0.804 0.000 0.915 172 Q CB 1.278 29.652 28.738 -0.607 0.000 1.204 172 Q HN 0.735 nan 8.270 nan 0.000 0.421 173 F N 1.215 121.005 119.950 -0.267 0.000 2.551 173 F HA 0.715 5.239 4.527 -0.004 0.000 0.316 173 F C -0.374 175.401 175.800 -0.042 0.000 1.089 173 F CA -0.641 57.333 58.000 -0.042 0.000 0.915 173 F CB 1.825 40.892 39.000 0.111 0.000 1.186 173 F HN 0.465 nan 8.300 nan 0.000 0.456 174 S N 1.535 117.196 115.700 -0.064 0.000 4.167 174 S HA 0.210 4.680 4.470 -0.000 0.000 0.168 174 S C 1.120 175.699 174.600 -0.035 0.000 1.032 174 S CA 0.714 58.832 58.200 -0.136 0.000 1.146 174 S CB 0.347 63.450 63.200 -0.161 0.000 1.888 174 S HN 0.765 nan 8.310 nan 0.000 0.844 175 T N 1.165 115.645 114.554 -0.123 0.000 2.894 175 T HA 0.307 4.657 4.350 -0.000 0.000 0.258 175 T C 0.958 175.426 174.700 -0.388 0.000 1.043 175 T CA 0.952 62.963 62.100 -0.147 0.000 1.141 175 T CB -0.128 68.667 68.868 -0.122 0.000 0.873 175 T HN 0.324 nan 8.240 nan 0.000 0.449 176 S N -0.692 114.711 115.700 -0.495 0.000 2.768 176 S HA 0.669 5.139 4.470 -0.000 0.000 0.300 176 S C -1.747 172.306 174.600 -0.911 0.000 1.122 176 S CA -0.878 56.793 58.200 -0.882 0.000 0.995 176 S CB 0.522 63.444 63.200 -0.464 0.000 1.195 176 S HN 0.325 nan 8.310 nan 0.000 0.547 177 Y N 0.502 120.637 120.300 -0.276 0.000 2.462 177 Y HA 0.625 5.173 4.550 -0.004 0.000 0.346 177 Y C -0.060 175.568 175.900 -0.453 0.000 0.976 177 Y CA -0.886 56.938 58.100 -0.460 0.000 1.044 177 Y CB 1.506 39.391 38.460 -0.958 0.000 1.230 177 Y HN 0.457 nan 8.280 nan 0.000 0.455 178 K N 1.383 121.702 120.400 -0.136 0.000 2.565 178 K HA 0.378 4.697 4.320 -0.000 0.000 0.249 178 K C -1.367 175.275 176.600 0.071 0.000 0.958 178 K CA -0.537 55.735 56.287 -0.025 0.000 0.806 178 K CB 1.614 34.109 32.500 -0.007 0.000 1.194 178 K HN 0.748 nan 8.250 nan 0.000 0.434 179 T N 4.273 118.925 114.554 0.164 0.000 2.775 179 T HA 0.051 4.401 4.350 -0.000 0.000 0.287 179 T C 0.993 175.756 174.700 0.105 0.000 0.909 179 T CA -0.246 61.928 62.100 0.123 0.000 1.081 179 T CB 0.707 69.643 68.868 0.113 0.000 0.891 179 T HN 0.495 nan 8.240 nan 0.000 0.544 180 E N 2.376 122.644 120.200 0.113 0.000 2.072 180 E HA 0.029 4.379 4.350 -0.000 0.000 0.190 180 E C 0.463 177.251 176.600 0.313 0.000 0.982 180 E CA 0.964 57.499 56.400 0.226 0.000 0.803 180 E CB 0.131 30.034 29.700 0.337 0.000 0.755 180 E HN 0.776 nan 8.360 nan 0.000 0.453 181 F N 0.215 120.250 119.950 0.141 0.000 2.631 181 F HA 0.448 4.958 4.527 -0.029 0.000 0.308 181 F C -1.056 174.757 175.800 0.021 0.000 1.097 181 F CA -1.552 56.517 58.000 0.115 0.000 0.952 181 F CB 1.173 40.269 39.000 0.159 0.000 1.307 181 F HN -0.276 nan 8.300 nan 0.000 0.450 182 D N 1.225 121.704 120.400 0.132 0.000 2.569 182 D HA 0.354 4.994 4.640 -0.000 0.000 0.266 182 D C 0.509 176.839 176.300 0.050 0.000 1.164 182 D CA -0.658 53.261 54.000 -0.135 0.000 1.071 182 D CB 0.332 41.092 40.800 -0.066 0.000 1.183 182 D HN 0.446 nan 8.370 nan 0.000 0.613 183 F N -0.267 119.780 119.950 0.162 0.000 2.134 183 F HA -0.112 4.422 4.527 0.012 0.000 0.299 183 F C 2.665 178.591 175.800 0.211 0.000 1.097 183 F CA 1.175 59.300 58.000 0.208 0.000 1.264 183 F CB -0.495 38.558 39.000 0.088 0.000 1.001 183 F HN 0.172 nan 8.300 nan 0.000 0.479 184 S N -0.065 115.810 115.700 0.292 0.000 2.370 184 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 184 S C 1.634 176.252 174.600 0.030 0.000 1.033 184 S CA 1.522 59.800 58.200 0.129 0.000 1.011 184 S CB -0.399 62.847 63.200 0.076 0.000 0.852 184 S HN 0.356 nan 8.310 nan 0.000 0.457 185 D N 0.153 120.615 120.400 0.104 0.000 2.104 185 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 185 D C 1.651 177.968 176.300 0.029 0.000 0.994 185 D CA 1.113 55.139 54.000 0.044 0.000 0.830 185 D CB -0.419 40.555 40.800 0.291 0.000 0.959 185 D HN 0.496 nan 8.370 nan 0.000 0.452 186 Y N 1.661 122.062 120.300 0.169 0.000 2.181 186 Y HA -0.212 4.334 4.550 -0.007 0.000 0.288 186 Y C 2.264 178.225 175.900 0.102 0.000 1.146 186 Y CA 1.098 59.301 58.100 0.171 0.000 1.164 186 Y CB -0.320 38.391 38.460 0.419 0.000 0.982 186 Y HN -0.221 nan 8.280 nan 0.000 0.515 187 V N 0.759 120.718 119.914 0.076 0.000 2.343 187 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 187 V C 2.445 178.413 176.094 -0.210 0.000 1.051 187 V CA 2.359 64.639 62.300 -0.034 0.000 1.036 187 V CB -0.574 31.282 31.823 0.054 0.000 0.654 187 V HN 0.331 nan 8.190 nan 0.000 0.451 188 K N -1.612 118.570 120.400 -0.365 0.000 2.076 188 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 188 K C 1.964 178.317 176.600 -0.412 0.000 1.051 188 K CA 1.665 57.577 56.287 -0.624 0.000 0.949 188 K CB -0.072 31.699 32.500 -1.216 0.000 0.726 188 K HN 0.619 nan 8.250 nan 0.000 0.443 189 W N 0.076 121.299 121.300 -0.128 0.000 2.735 189 W HA 0.181 4.827 4.660 -0.023 0.000 0.264 189 W C 0.174 176.548 176.519 -0.242 0.000 1.233 189 W CA -0.703 56.550 57.345 -0.153 0.000 1.408 189 W CB 0.519 29.904 29.460 -0.126 0.000 1.038 189 W HN -0.165 nan 8.180 nan 0.000 0.603 190 K N 1.513 121.760 120.400 -0.254 0.000 3.077 190 K HA -0.244 4.076 4.320 -0.000 0.000 0.264 190 K C -0.936 175.553 176.600 -0.186 0.000 1.008 190 K CA 1.059 57.057 56.287 -0.482 0.000 0.740 190 K CB -1.325 30.989 32.500 -0.310 0.000 1.273 190 K HN 0.070 nan 8.250 nan 0.000 0.477 191 D N -0.969 119.358 120.400 -0.123 0.000 2.429 191 D HA 0.202 4.842 4.640 -0.000 0.000 0.255 191 D C -2.044 174.177 176.300 -0.133 0.000 1.257 191 D CA -2.228 51.721 54.000 -0.087 0.000 0.890 191 D CB 1.311 42.071 40.800 -0.066 0.000 1.267 191 D HN -0.194 nan 8.370 nan 0.000 0.521 192 P HA -0.123 nan 4.420 nan 0.000 0.216 192 P C 0.903 178.076 177.300 -0.212 0.000 1.153 192 P CA 0.960 63.939 63.100 -0.202 0.000 0.858 192 P CB 0.499 32.086 31.700 -0.189 0.000 0.789 193 D N -0.694 119.601 120.400 -0.174 0.000 2.104 193 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 193 D C 2.018 178.215 176.300 -0.171 0.000 0.994 193 D CA 1.797 55.697 54.000 -0.165 0.000 0.830 193 D CB -0.871 39.845 40.800 -0.141 0.000 0.959 193 D HN 0.083 nan 8.370 nan 0.000 0.452 194 A N 0.554 123.271 122.820 -0.172 0.000 1.930 194 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 194 A C 2.419 179.902 177.584 -0.167 0.000 1.175 194 A CA 0.768 52.693 52.037 -0.186 0.000 0.627 194 A CB -0.725 18.159 19.000 -0.194 0.000 0.815 194 A HN 0.197 nan 8.150 nan 0.000 0.443 195 L N -1.107 120.004 121.223 -0.186 0.000 2.141 195 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 195 L C 1.763 178.615 176.870 -0.031 0.000 1.094 195 L CA 0.833 55.545 54.840 -0.213 0.000 0.763 195 L CB -0.246 41.355 42.059 -0.763 0.000 0.908 195 L HN 0.325 nan 8.230 nan 0.000 0.437 196 L N -1.047 120.139 121.223 -0.061 0.000 2.728 196 L HA 0.058 4.398 4.340 -0.000 0.000 0.238 196 L C 2.107 178.964 176.870 -0.021 0.000 1.143 196 L CA -0.008 54.851 54.840 0.032 0.000 0.937 196 L CB -0.032 42.001 42.059 -0.044 0.000 1.225 196 L HN 0.105 nan 8.230 nan 0.000 0.507 197 K N 0.172 120.497 120.400 -0.124 0.000 2.209 197 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 197 K C 1.056 177.548 176.600 -0.181 0.000 1.048 197 K CA 1.403 57.557 56.287 -0.222 0.000 0.940 197 K CB 0.044 32.309 32.500 -0.393 0.000 0.729 197 K HN 0.486 nan 8.250 nan 0.000 0.451 198 H N -0.802 118.311 119.070 0.071 0.000 2.520 198 H HA 0.153 4.762 4.556 0.089 0.000 0.284 198 H C -0.576 174.828 175.328 0.127 0.000 1.037 198 H CA -0.772 55.327 56.048 0.085 0.000 1.168 198 H CB 0.765 30.575 29.762 0.080 0.000 1.497 198 H HN -0.131 nan 8.280 nan 0.000 0.547 199 V N 2.715 122.778 119.914 0.248 0.000 2.529 199 V HA -0.017 4.102 4.120 -0.000 0.000 0.292 199 V C 0.289 176.563 176.094 0.301 0.000 1.028 199 V CA 0.178 62.661 62.300 0.305 0.000 1.074 199 V CB 0.493 32.530 31.823 0.357 0.000 0.958 199 V HN 0.253 nan 8.190 nan 0.000 0.481 200 K N 3.987 124.539 120.400 0.254 0.000 2.307 200 K HA 0.308 4.628 4.320 -0.000 0.000 0.263 200 K C -0.145 176.521 176.600 0.110 0.000 0.973 200 K CA -0.590 55.796 56.287 0.164 0.000 0.846 200 K CB 1.257 33.808 32.500 0.086 0.000 1.100 200 K HN 0.824 nan 8.250 nan 0.000 0.438 201 H N 3.959 122.899 119.070 -0.216 0.000 3.091 201 H HA 0.007 4.560 4.556 -0.004 0.000 0.289 201 H C 0.977 176.080 175.328 -0.374 0.000 0.995 201 H CA -0.047 55.591 56.048 -0.683 0.000 1.461 201 H CB 0.568 29.699 29.762 -1.051 0.000 1.510 201 H HN 0.504 nan 8.280 nan 0.000 0.546 202 M N 4.407 123.939 119.600 -0.112 0.000 2.117 202 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 202 M C 1.056 177.189 176.300 -0.278 0.000 1.065 202 M CA 1.182 56.386 55.300 -0.161 0.000 1.114 202 M CB 0.098 32.626 32.600 -0.119 0.000 1.361 202 M HN 0.758 nan 8.290 nan 0.000 0.408 203 L N -0.055 120.916 121.223 -0.420 0.000 3.730 203 L HA -0.255 4.085 4.340 -0.000 0.000 0.410 203 L C -0.176 176.547 176.870 -0.245 0.000 1.234 203 L CA -0.272 54.277 54.840 -0.484 0.000 0.911 203 L CB -2.045 39.677 42.059 -0.562 0.000 1.942 203 L HN 0.297 nan 8.230 nan 0.000 0.860 204 L N -1.995 119.123 121.223 -0.174 0.000 2.931 204 L HA 0.551 4.891 4.340 -0.000 0.000 0.225 204 L C 0.868 177.687 176.870 -0.087 0.000 1.998 204 L CA -1.005 53.763 54.840 -0.120 0.000 2.541 204 L CB 0.193 42.183 42.059 -0.115 0.000 2.490 204 L HN -0.030 nan 8.230 nan 0.000 0.610 205 L N -0.885 120.302 121.223 -0.061 0.000 2.946 205 L HA 0.367 4.707 4.340 -0.000 0.000 0.189 205 L C -0.262 176.605 176.870 -0.005 0.000 1.249 205 L CA -0.174 54.655 54.840 -0.019 0.000 1.098 205 L CB 0.371 42.437 42.059 0.012 0.000 2.064 205 L HN 0.426 nan 8.230 nan 0.000 0.522 206 T N 0.134 114.735 114.554 0.078 0.000 3.583 206 T HA 0.203 4.553 4.350 -0.000 0.000 0.266 206 T C -0.400 174.494 174.700 0.323 0.000 1.296 206 T CA -0.474 61.726 62.100 0.166 0.000 1.668 206 T CB -0.295 68.650 68.868 0.128 0.000 0.832 206 T HN 0.264 nan 8.240 nan 0.000 0.649 207 N N 1.943 120.873 118.700 0.383 0.000 3.178 207 N HA 0.104 4.844 4.740 -0.000 0.000 0.300 207 N C 1.348 177.038 175.510 0.299 0.000 1.242 207 N CA -0.011 53.259 53.050 0.366 0.000 1.192 207 N CB 0.688 39.383 38.487 0.348 0.000 1.463 207 N HN 0.402 nan 8.380 nan 0.000 0.539 208 T N -0.435 114.184 114.554 0.108 0.000 2.746 208 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 208 T C 1.580 175.990 174.700 -0.483 0.000 1.039 208 T CA 1.078 62.902 62.100 -0.459 0.000 1.142 208 T CB -0.232 68.188 68.868 -0.748 0.000 0.866 208 T HN 0.339 nan 8.240 nan 0.000 0.444 209 F N 1.640 121.516 119.950 -0.125 0.000 2.069 209 F HA -0.003 4.524 4.527 -0.001 0.000 0.298 209 F C 2.828 178.584 175.800 -0.074 0.000 1.113 209 F CA 1.303 59.308 58.000 0.009 0.000 1.214 209 F CB -0.956 38.131 39.000 0.146 0.000 0.978 209 F HN 0.237 nan 8.300 nan 0.000 0.474 210 G N -0.682 108.218 108.800 0.167 0.000 2.442 210 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 210 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 210 G C 1.816 176.373 174.900 -0.571 0.000 1.141 210 G CA 0.872 45.967 45.100 -0.008 0.000 0.763 210 G HN 0.482 nan 8.290 nan 0.000 0.554 211 A N 0.730 123.180 122.820 -0.618 0.000 1.873 211 A HA 0.081 4.401 4.320 -0.000 0.000 0.215 211 A C 2.402 179.712 177.584 -0.457 0.000 1.186 211 A CA 1.259 52.822 52.037 -0.790 0.000 0.616 211 A CB -0.354 18.187 19.000 -0.764 0.000 0.823 211 A HN 0.359 nan 8.150 nan 0.000 0.442 212 I N 0.145 120.485 120.570 -0.382 0.000 2.226 212 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 212 I C 2.217 178.277 176.117 -0.095 0.000 1.100 212 I CA 1.159 62.331 61.300 -0.213 0.000 1.374 212 I CB -0.428 37.452 38.000 -0.200 0.000 1.057 212 I HN 0.341 nan 8.210 nan 0.000 0.413 213 N N 0.222 118.874 118.700 -0.081 0.000 2.120 213 N HA -0.251 4.489 4.740 -0.000 0.000 0.188 213 N C 1.882 177.370 175.510 -0.036 0.000 1.024 213 N CA 1.470 54.506 53.050 -0.024 0.000 0.852 213 N CB -0.446 38.052 38.487 0.018 0.000 1.003 213 N HN 0.392 nan 8.380 nan 0.000 0.424 214 Y N 2.145 122.291 120.300 -0.258 0.000 2.128 214 Y HA -0.210 4.337 4.550 -0.006 0.000 0.284 214 Y C 2.326 178.155 175.900 -0.117 0.000 1.154 214 Y CA 1.335 59.300 58.100 -0.225 0.000 1.149 214 Y CB -0.450 37.738 38.460 -0.452 0.000 0.976 214 Y HN -0.217 nan 8.280 nan 0.000 0.505 215 V N 0.533 120.403 119.914 -0.072 0.000 2.295 215 V HA -0.351 3.769 4.120 -0.000 0.000 0.246 215 V C 2.708 178.813 176.094 0.017 0.000 1.049 215 V CA 1.930 64.175 62.300 -0.093 0.000 1.024 215 V CB -1.630 30.190 31.823 -0.004 0.000 0.648 215 V HN 0.593 nan 8.190 nan 0.000 0.447 216 A N 0.508 123.381 122.820 0.089 0.000 1.908 216 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 216 A C 2.457 180.092 177.584 0.086 0.000 1.181 216 A CA 2.833 54.962 52.037 0.153 0.000 0.627 216 A CB -0.831 18.206 19.000 0.061 0.000 0.818 216 A HN 0.660 nan 8.150 nan 0.000 0.445 217 T N -4.285 110.259 114.554 -0.017 0.000 3.039 217 T HA 0.101 4.451 4.350 -0.000 0.000 0.250 217 T C 1.342 175.981 174.700 -0.101 0.000 1.052 217 T CA 1.043 63.120 62.100 -0.039 0.000 1.125 217 T CB 0.071 68.920 68.868 -0.032 0.000 0.908 217 T HN 0.323 nan 8.240 nan 0.000 0.473 218 E N 0.511 120.550 120.200 -0.268 0.000 2.447 218 E HA 0.290 4.640 4.350 -0.000 0.000 0.204 218 E C 1.954 178.348 176.600 -0.344 0.000 0.977 218 E CA 0.221 56.394 56.400 -0.379 0.000 0.950 218 E CB 0.737 29.997 29.700 -0.734 0.000 0.975 218 E HN 0.427 nan 8.360 nan 0.000 0.496 219 V N -0.217 119.511 119.914 -0.311 0.000 2.908 219 V HA 0.113 4.233 4.120 -0.000 0.000 0.240 219 V C 0.741 176.783 176.094 -0.086 0.000 1.117 219 V CA 0.350 62.494 62.300 -0.261 0.000 1.133 219 V CB -0.069 31.520 31.823 -0.390 0.000 0.857 219 V HN 0.054 nan 8.190 nan 0.000 0.478 220 F N 2.586 122.576 119.950 0.067 0.000 2.679 220 F HA 0.408 4.940 4.527 0.008 0.000 0.351 220 F C 0.803 176.614 175.800 0.017 0.000 1.279 220 F CA 0.310 58.357 58.000 0.079 0.000 1.227 220 F CB -0.334 38.672 39.000 0.010 0.000 1.623 220 F HN 0.001 nan 8.300 nan 0.000 0.666 221 R N 0.767 121.370 120.500 0.172 0.000 2.651 221 R HA 0.187 4.526 4.340 -0.000 0.000 0.278 221 R C 0.879 177.230 176.300 0.085 0.000 1.010 221 R CA -0.799 55.357 56.100 0.093 0.000 0.896 221 R CB 1.720 32.052 30.300 0.053 0.000 1.211 221 R HN 0.398 nan 8.270 nan 0.000 0.456 222 E N 1.338 121.567 120.200 0.048 0.000 2.097 222 E HA -0.321 4.028 4.350 -0.000 0.000 0.196 222 E C 1.120 177.753 176.600 0.055 0.000 1.000 222 E CA 1.494 57.917 56.400 0.037 0.000 0.804 222 E CB 0.169 29.881 29.700 0.020 0.000 0.740 222 E HN 0.605 nan 8.360 nan 0.000 0.454 223 E N 0.728 120.959 120.200 0.051 0.000 2.171 223 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 223 E C 1.612 178.255 176.600 0.072 0.000 0.997 223 E CA 0.798 57.228 56.400 0.051 0.000 0.810 223 E CB 0.098 29.821 29.700 0.039 0.000 0.738 223 E HN 0.249 nan 8.360 nan 0.000 0.467 224 L N -1.032 120.253 121.223 0.104 0.000 2.628 224 L HA 0.260 4.600 4.340 -0.000 0.000 0.229 224 L C 1.281 178.310 176.870 0.265 0.000 1.137 224 L CA 0.516 55.442 54.840 0.144 0.000 0.909 224 L CB 0.430 42.551 42.059 0.103 0.000 1.137 224 L HN 0.391 nan 8.230 nan 0.000 0.470 225 G N 0.452 109.376 108.800 0.207 0.000 2.159 225 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.227 225 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.227 225 G C 0.474 175.424 174.900 0.083 0.000 0.986 225 G CA -0.023 45.189 45.100 0.187 0.000 0.651 225 G HN 0.484 nan 8.290 nan 0.000 0.523 226 A N 0.263 123.094 122.820 0.019 0.000 2.511 226 A HA 0.621 4.941 4.320 -0.000 0.000 0.242 226 A C 0.794 178.273 177.584 -0.175 0.000 1.069 226 A CA 0.400 52.241 52.037 -0.327 0.000 0.763 226 A CB 0.172 19.092 19.000 -0.132 0.000 1.001 226 A HN 0.551 nan 8.150 nan 0.000 0.498 227 R N 3.489 123.853 120.500 -0.227 0.000 2.265 227 R HA 0.295 4.635 4.340 -0.000 0.000 0.319 227 R C -1.730 174.498 176.300 -0.119 0.000 1.006 227 R CA -1.632 54.384 56.100 -0.139 0.000 0.880 227 R CB 1.045 31.260 30.300 -0.142 0.000 1.077 227 R HN 0.595 nan 8.270 nan 0.000 0.454 228 P HA -0.151 nan 4.420 nan 0.000 0.221 228 P C -0.072 177.173 177.300 -0.091 0.000 1.150 228 P CA 1.232 64.287 63.100 -0.075 0.000 0.800 228 P CB 0.306 31.974 31.700 -0.052 0.000 0.787 229 D N -0.502 119.844 120.400 -0.090 0.000 2.339 229 D HA 0.170 4.810 4.640 -0.000 0.000 0.217 229 D C 0.880 177.113 176.300 -0.111 0.000 1.050 229 D CA -0.219 53.727 54.000 -0.091 0.000 0.856 229 D CB -0.758 39.999 40.800 -0.072 0.000 0.922 229 D HN 0.097 nan 8.370 nan 0.000 0.518 230 A N 0.512 123.251 122.820 -0.134 0.000 2.425 230 A HA 0.378 4.698 4.320 -0.000 0.000 0.242 230 A C 0.524 178.005 177.584 -0.172 0.000 1.077 230 A CA -0.172 51.770 52.037 -0.159 0.000 0.781 230 A CB 0.036 18.922 19.000 -0.190 0.000 1.020 230 A HN 0.103 nan 8.150 nan 0.000 0.494 231 T N 2.719 117.171 114.554 -0.169 0.000 2.834 231 T HA 0.241 4.591 4.350 -0.000 0.000 0.298 231 T C 0.087 174.679 174.700 -0.180 0.000 0.966 231 T CA 0.278 62.280 62.100 -0.163 0.000 1.141 231 T CB 0.080 68.870 68.868 -0.131 0.000 0.905 231 T HN 0.515 nan 8.240 nan 0.000 0.535 232 K N 2.604 122.862 120.400 -0.237 0.000 2.211 232 K HA 0.577 4.897 4.320 -0.000 0.000 0.275 232 K C -0.835 175.694 176.600 -0.119 0.000 1.024 232 K CA -0.651 55.446 56.287 -0.317 0.000 0.887 232 K CB 1.358 33.331 32.500 -0.877 0.000 1.084 232 K HN 0.282 nan 8.250 nan 0.000 0.463 233 V N 3.986 123.955 119.914 0.092 0.000 2.656 233 V HA 0.381 4.501 4.120 -0.000 0.000 0.307 233 V C -1.128 175.126 176.094 0.266 0.000 1.051 233 V CA -1.052 61.352 62.300 0.172 0.000 0.893 233 V CB 1.800 33.733 31.823 0.184 0.000 0.999 233 V HN 0.515 nan 8.190 nan 0.000 0.426 234 L N 5.677 127.044 121.223 0.240 0.000 2.356 234 L HA 0.655 4.995 4.340 -0.000 0.000 0.277 234 L C -0.865 176.139 176.870 0.222 0.000 0.996 234 L CA -0.253 54.716 54.840 0.215 0.000 0.822 234 L CB 1.600 43.775 42.059 0.193 0.000 1.256 234 L HN 0.438 nan 8.230 nan 0.000 0.413 235 I N 6.820 127.485 120.570 0.158 0.000 2.359 235 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 235 I C -0.111 176.173 176.117 0.277 0.000 1.018 235 I CA -0.334 61.105 61.300 0.231 0.000 1.173 235 I CB 0.988 39.102 38.000 0.189 0.000 1.326 235 I HN 0.503 nan 8.210 nan 0.000 0.462 236 I N 7.056 127.773 120.570 0.245 0.000 2.342 236 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 236 I C 0.076 176.354 176.117 0.267 0.000 1.010 236 I CA -0.203 61.230 61.300 0.221 0.000 1.308 236 I CB 1.052 39.099 38.000 0.079 0.000 1.400 236 I HN 0.321 nan 8.210 nan 0.000 0.488 237 I N 5.535 126.316 120.570 0.351 0.000 2.410 237 I HA 0.426 4.596 4.170 -0.000 0.000 0.286 237 I C -0.100 176.212 176.117 0.325 0.000 1.009 237 I CA -0.196 61.279 61.300 0.292 0.000 1.111 237 I CB 1.924 40.098 38.000 0.290 0.000 1.262 237 I HN 0.498 nan 8.210 nan 0.000 0.443 238 T N 2.908 117.616 114.554 0.257 0.000 2.900 238 T HA 0.270 4.620 4.350 -0.000 0.000 0.303 238 T C -0.483 174.432 174.700 0.358 0.000 1.142 238 T CA -0.512 61.772 62.100 0.307 0.000 1.007 238 T CB 1.524 70.622 68.868 0.384 0.000 1.156 238 T HN 0.765 nan 8.240 nan 0.000 0.490 239 D N 1.161 121.762 120.400 0.334 0.000 2.479 239 D HA 0.340 4.979 4.640 -0.000 0.000 0.218 239 D C 0.522 176.807 176.300 -0.026 0.000 1.177 239 D CA -0.215 53.977 54.000 0.319 0.000 0.830 239 D CB 0.333 41.343 40.800 0.351 0.000 1.014 239 D HN 0.742 nan 8.370 nan 0.000 0.503 240 G N -0.406 108.430 108.800 0.061 0.000 2.660 240 G HA2 0.373 4.333 3.960 -0.000 0.000 0.290 240 G HA3 0.373 4.333 3.960 -0.000 0.000 0.290 240 G C -1.000 173.992 174.900 0.154 0.000 1.432 240 G CA -0.738 44.240 45.100 -0.202 0.000 0.807 240 G HN -0.071 nan 8.290 nan 0.000 0.485 241 E N -0.031 120.227 120.200 0.097 0.000 2.390 241 E HA 0.464 4.814 4.350 -0.000 0.000 0.261 241 E C 0.771 177.523 176.600 0.252 0.000 1.076 241 E CA -0.138 56.419 56.400 0.262 0.000 0.905 241 E CB 1.391 31.216 29.700 0.209 0.000 0.984 241 E HN 0.741 nan 8.360 nan 0.000 0.427 242 A N 1.466 124.487 122.820 0.335 0.000 2.511 242 A HA 0.108 4.428 4.320 -0.000 0.000 0.242 242 A C 1.111 178.863 177.584 0.279 0.000 1.069 242 A CA 0.399 52.631 52.037 0.325 0.000 0.763 242 A CB -0.136 19.145 19.000 0.468 0.000 1.001 242 A HN 0.654 nan 8.150 nan 0.000 0.498 243 T N -1.176 113.520 114.554 0.236 0.000 3.086 243 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 243 T C 0.190 175.001 174.700 0.185 0.000 1.074 243 T CA 0.431 62.638 62.100 0.178 0.000 0.988 243 T CB -0.434 68.510 68.868 0.126 0.000 0.988 243 T HN 0.791 nan 8.240 nan 0.000 0.530 244 D N 1.362 121.919 120.400 0.262 0.000 2.650 244 D HA 0.656 5.296 4.640 -0.000 0.000 0.255 244 D C -0.304 176.130 176.300 0.223 0.000 1.135 244 D CA -0.765 53.371 54.000 0.227 0.000 1.099 244 D CB 1.317 42.261 40.800 0.240 0.000 1.273 244 D HN 0.279 nan 8.370 nan 0.000 0.628 245 S N -3.110 112.573 115.700 -0.029 0.000 2.720 245 S HA 0.897 5.367 4.470 -0.000 0.000 0.287 245 S C 0.329 174.466 174.600 -0.771 0.000 1.168 245 S CA -0.212 57.712 58.200 -0.460 0.000 0.832 245 S CB 1.592 64.657 63.200 -0.224 0.000 1.166 245 S HN 1.512 nan 8.310 nan 0.000 0.493 246 G N 0.905 109.121 108.800 -0.973 0.000 2.217 246 G HA2 0.248 4.208 3.960 -0.000 0.000 0.173 246 G HA3 0.248 4.208 3.960 -0.000 0.000 0.173 246 G C -1.393 173.202 174.900 -0.508 0.000 1.324 246 G CA -0.022 44.732 45.100 -0.577 0.000 1.225 246 G HN 1.777 nan 8.290 nan 0.000 0.494 247 N N -1.200 117.461 118.700 -0.065 0.000 2.610 247 N HA 0.635 5.375 4.740 -0.000 0.000 0.264 247 N C -0.047 175.677 175.510 0.357 0.000 1.348 247 N CA -0.403 52.781 53.050 0.222 0.000 0.819 247 N CB 1.570 40.109 38.487 0.086 0.000 1.521 247 N HN 1.385 nan 8.380 nan 0.000 0.497 248 I N -3.524 117.221 120.570 0.293 0.000 3.654 248 I HA 0.487 4.657 4.170 -0.000 0.000 0.337 248 I C -0.377 175.791 176.117 0.086 0.000 1.568 248 I CA -0.488 60.923 61.300 0.184 0.000 1.115 248 I CB 0.229 38.324 38.000 0.157 0.000 1.300 248 I HN 0.264 nan 8.210 nan 0.000 0.471 249 D N 2.851 123.294 120.400 0.072 0.000 2.158 249 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 249 D C 2.285 178.591 176.300 0.011 0.000 0.995 249 D CA 1.922 55.940 54.000 0.029 0.000 0.846 249 D CB 0.115 40.930 40.800 0.024 0.000 0.941 249 D HN 0.620 nan 8.370 nan 0.000 0.456 250 A N 0.362 123.194 122.820 0.021 0.000 2.125 250 A HA 0.065 4.385 4.320 -0.000 0.000 0.219 250 A C 2.023 179.602 177.584 -0.009 0.000 1.156 250 A CA 1.646 53.687 52.037 0.007 0.000 0.671 250 A CB -0.192 18.819 19.000 0.018 0.000 0.794 250 A HN 0.227 nan 8.150 nan 0.000 0.459 251 A N -1.658 121.158 122.820 -0.007 0.000 2.465 251 A HA 0.493 4.813 4.320 -0.000 0.000 0.255 251 A C 1.844 179.389 177.584 -0.065 0.000 1.274 251 A CA 1.049 53.069 52.037 -0.028 0.000 0.920 251 A CB -0.520 18.479 19.000 -0.001 0.000 1.033 251 A HN 0.521 nan 8.150 nan 0.000 0.516 252 K N 1.096 121.459 120.400 -0.061 0.000 2.281 252 K HA -0.165 4.155 4.320 -0.000 0.000 0.203 252 K C 1.055 177.589 176.600 -0.110 0.000 1.046 252 K CA 1.657 57.896 56.287 -0.079 0.000 0.938 252 K CB -0.738 31.727 32.500 -0.059 0.000 0.737 252 K HN 0.765 nan 8.250 nan 0.000 0.458 253 D N -0.806 119.519 120.400 -0.125 0.000 2.328 253 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 253 D C 0.131 176.306 176.300 -0.208 0.000 1.072 253 D CA -0.160 53.747 54.000 -0.154 0.000 0.850 253 D CB -0.297 40.411 40.800 -0.153 0.000 0.922 253 D HN 0.543 nan 8.370 nan 0.000 0.516 254 I N 0.904 121.353 120.570 -0.202 0.000 2.404 254 I HA 0.272 4.442 4.170 -0.000 0.000 0.293 254 I C 0.295 176.310 176.117 -0.169 0.000 0.992 254 I CA -1.124 60.046 61.300 -0.217 0.000 1.149 254 I CB 2.281 40.166 38.000 -0.192 0.000 1.315 254 I HN -0.303 nan 8.210 nan 0.000 0.446 255 I N 6.248 126.737 120.570 -0.136 0.000 2.436 255 I HA 0.201 4.371 4.170 -0.000 0.000 0.289 255 I C 0.154 176.217 176.117 -0.090 0.000 1.083 255 I CA 0.018 61.220 61.300 -0.163 0.000 1.372 255 I CB 0.019 38.012 38.000 -0.011 0.000 1.408 255 I HN 0.463 nan 8.210 nan 0.000 0.516 256 R N 5.964 126.306 120.500 -0.264 0.000 2.343 256 R HA 0.505 4.845 4.340 -0.000 0.000 0.320 256 R C -1.410 174.831 176.300 -0.098 0.000 0.956 256 R CA -0.648 55.399 56.100 -0.088 0.000 0.836 256 R CB 1.410 31.658 30.300 -0.087 0.000 1.151 256 R HN 0.384 nan 8.270 nan 0.000 0.450 257 Y N 2.320 122.715 120.300 0.159 0.000 2.420 257 Y HA 0.528 5.078 4.550 -0.000 0.000 0.334 257 Y C 0.104 176.099 175.900 0.158 0.000 1.094 257 Y CA -0.933 57.308 58.100 0.235 0.000 1.126 257 Y CB 1.581 40.192 38.460 0.253 0.000 1.217 257 Y HN 0.428 nan 8.280 nan 0.000 0.462 258 I N 3.716 124.458 120.570 0.287 0.000 2.533 258 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 258 I C -1.552 174.641 176.117 0.127 0.000 1.056 258 I CA -0.686 60.725 61.300 0.186 0.000 1.057 258 I CB 1.174 39.261 38.000 0.145 0.000 1.240 258 I HN 0.524 nan 8.210 nan 0.000 0.423 259 I N 7.193 127.819 120.570 0.093 0.000 2.355 259 I HA 0.437 4.606 4.170 -0.000 0.000 0.288 259 I C 0.461 176.535 176.117 -0.071 0.000 0.999 259 I CA -0.429 60.871 61.300 -0.001 0.000 1.163 259 I CB 1.547 39.534 38.000 -0.021 0.000 1.316 259 I HN 0.622 nan 8.210 nan 0.000 0.454 260 G N 7.495 116.163 108.800 -0.221 0.000 2.335 260 G HA2 0.749 4.709 3.960 -0.000 0.000 0.316 260 G HA3 0.749 4.709 3.960 -0.000 0.000 0.316 260 G C -0.651 174.137 174.900 -0.186 0.000 1.129 260 G CA -0.368 44.461 45.100 -0.450 0.000 0.899 260 G HN 0.508 nan 8.290 nan 0.000 0.448 261 I N 1.768 122.377 120.570 0.065 0.000 2.498 261 I HA 0.726 4.896 4.170 -0.000 0.000 0.290 261 I C 0.664 176.810 176.117 0.049 0.000 1.032 261 I CA -0.305 60.907 61.300 -0.146 0.000 1.073 261 I CB 1.939 39.492 38.000 -0.745 0.000 1.251 261 I HN 0.969 nan 8.210 nan 0.000 0.426 262 G N 4.916 113.732 108.800 0.027 0.000 2.582 262 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.222 262 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.222 262 G C 0.163 175.168 174.900 0.176 0.000 1.311 262 G CA -0.506 44.666 45.100 0.121 0.000 0.915 262 G HN 0.637 nan 8.290 nan 0.000 0.528 263 K N -0.332 120.158 120.400 0.151 0.000 2.280 263 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 263 K C 1.755 178.331 176.600 -0.039 0.000 1.047 263 K CA 1.275 57.593 56.287 0.051 0.000 0.942 263 K CB -0.148 32.354 32.500 0.003 0.000 0.739 263 K HN 0.595 nan 8.250 nan 0.000 0.457 264 H N -0.785 118.210 119.070 -0.126 0.000 2.521 264 H HA -0.049 4.508 4.556 0.001 0.000 0.286 264 H C 0.562 175.610 175.328 -0.468 0.000 1.034 264 H CA 0.882 56.727 56.048 -0.338 0.000 1.278 264 H CB 0.078 29.529 29.762 -0.517 0.000 1.386 264 H HN 0.161 nan 8.280 nan 0.000 0.567 265 F N 0.564 120.600 119.950 0.144 0.000 2.850 265 F HA 0.166 4.692 4.527 -0.002 0.000 0.306 265 F C 1.733 177.567 175.800 0.056 0.000 1.162 265 F CA -0.313 57.743 58.000 0.093 0.000 1.327 265 F CB 0.475 39.526 39.000 0.083 0.000 0.953 265 F HN -0.039 nan 8.300 nan 0.000 0.507 266 Q N 0.113 119.997 119.800 0.140 0.000 2.119 266 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 266 Q C 1.294 177.347 176.000 0.088 0.000 0.972 266 Q CA 1.353 57.212 55.803 0.093 0.000 0.847 266 Q CB -0.025 28.737 28.738 0.040 0.000 0.903 266 Q HN 0.414 nan 8.270 nan 0.000 0.433 267 T N -1.989 112.618 114.554 0.088 0.000 2.913 267 T HA 0.201 4.551 4.350 -0.000 0.000 0.287 267 T C 0.677 175.429 174.700 0.088 0.000 1.008 267 T CA -0.649 61.493 62.100 0.071 0.000 1.067 267 T CB 1.631 70.530 68.868 0.052 0.000 0.996 267 T HN -0.055 nan 8.240 nan 0.000 0.513 268 K N 1.216 121.652 120.400 0.059 0.000 2.063 268 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 268 K C 1.957 178.576 176.600 0.031 0.000 1.048 268 K CA 1.854 58.169 56.287 0.046 0.000 0.928 268 K CB -0.494 32.025 32.500 0.031 0.000 0.713 268 K HN 0.755 nan 8.250 nan 0.000 0.442 269 E N 0.114 120.333 120.200 0.032 0.000 2.058 269 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 269 E C 2.032 178.663 176.600 0.052 0.000 0.997 269 E CA 1.831 58.245 56.400 0.022 0.000 0.801 269 E CB -0.370 29.347 29.700 0.028 0.000 0.746 269 E HN 0.544 nan 8.360 nan 0.000 0.450 270 S N 0.433 116.200 115.700 0.112 0.000 2.382 270 S HA -0.273 4.197 4.470 -0.000 0.000 0.228 270 S C 1.964 176.754 174.600 0.315 0.000 1.027 270 S CA 1.267 59.599 58.200 0.220 0.000 0.991 270 S CB -0.356 62.983 63.200 0.232 0.000 0.823 270 S HN 0.248 nan 8.310 nan 0.000 0.469 271 Q N 1.059 120.988 119.800 0.215 0.000 2.119 271 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 271 Q C 2.288 178.236 176.000 -0.087 0.000 0.972 271 Q CA 1.565 57.425 55.803 0.095 0.000 0.847 271 Q CB -0.275 28.513 28.738 0.083 0.000 0.903 271 Q HN 0.731 nan 8.270 nan 0.000 0.433 272 E N 0.212 120.274 120.200 -0.229 0.000 2.153 272 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 272 E C 2.117 178.493 176.600 -0.373 0.000 0.988 272 E CA 1.577 57.618 56.400 -0.598 0.000 0.811 272 E CB -0.180 29.322 29.700 -0.329 0.000 0.746 272 E HN 0.493 nan 8.360 nan 0.000 0.466 273 T N -0.409 114.088 114.554 -0.095 0.000 2.929 273 T HA -0.091 4.259 4.350 -0.000 0.000 0.271 273 T C 1.853 176.542 174.700 -0.018 0.000 1.085 273 T CA 0.670 62.762 62.100 -0.013 0.000 1.125 273 T CB -0.223 68.719 68.868 0.122 0.000 0.874 273 T HN 0.096 nan 8.240 nan 0.000 0.494 274 L N -0.294 120.980 121.223 0.084 0.000 2.395 274 L HA 0.085 4.425 4.340 -0.000 0.000 0.218 274 L C 2.677 179.655 176.870 0.179 0.000 1.130 274 L CA 0.678 55.645 54.840 0.211 0.000 0.826 274 L CB -0.665 41.495 42.059 0.167 0.000 0.941 274 L HN 0.266 nan 8.230 nan 0.000 0.451 275 H N 1.232 120.265 119.070 -0.062 0.000 2.387 275 H HA -0.183 4.372 4.556 -0.001 0.000 0.299 275 H C 2.112 177.358 175.328 -0.136 0.000 1.099 275 H CA 1.385 57.395 56.048 -0.063 0.000 1.315 275 H CB -0.249 29.486 29.762 -0.044 0.000 1.380 275 H HN 0.402 nan 8.280 nan 0.000 0.513 276 K N 0.071 120.375 120.400 -0.160 0.000 2.360 276 K HA -0.097 4.223 4.320 -0.000 0.000 0.201 276 K C 0.932 177.324 176.600 -0.347 0.000 1.046 276 K CA 1.362 57.470 56.287 -0.298 0.000 0.945 276 K CB -0.179 32.072 32.500 -0.415 0.000 0.750 276 K HN 0.139 nan 8.250 nan 0.000 0.464 277 F N 1.508 121.408 119.950 -0.084 0.000 2.530 277 F HA 0.310 4.839 4.527 0.003 0.000 0.292 277 F C 1.368 177.099 175.800 -0.114 0.000 1.109 277 F CA -0.370 57.541 58.000 -0.148 0.000 1.450 277 F CB -0.113 38.782 39.000 -0.175 0.000 1.114 277 F HN 0.037 nan 8.300 nan 0.000 0.560 278 A N -0.301 122.558 122.820 0.065 0.000 2.269 278 A HA 0.596 4.916 4.320 -0.000 0.000 0.319 278 A C 0.559 178.025 177.584 -0.196 0.000 1.110 278 A CA -0.461 51.551 52.037 -0.042 0.000 0.847 278 A CB 0.204 19.216 19.000 0.021 0.000 1.161 278 A HN 0.051 nan 8.150 nan 0.000 0.497 279 S N -0.014 115.403 115.700 -0.471 0.000 2.580 279 S HA 0.208 4.678 4.470 -0.000 0.000 0.266 279 S C 0.114 174.435 174.600 -0.466 0.000 1.354 279 S CA 0.004 57.762 58.200 -0.736 0.000 1.008 279 S CB 0.237 62.501 63.200 -1.561 0.000 0.898 279 S HN 0.548 nan 8.310 nan 0.000 0.555 280 K N 2.020 122.249 120.400 -0.283 0.000 2.138 280 K HA 0.474 4.794 4.320 -0.000 0.000 0.263 280 K C -2.429 174.286 176.600 0.192 0.000 0.965 280 K CA -1.719 54.561 56.287 -0.011 0.000 0.868 280 K CB 0.818 33.294 32.500 -0.040 0.000 1.083 280 K HN 0.380 nan 8.250 nan 0.000 0.443 281 P HA 0.150 nan 4.420 nan 0.000 0.282 281 P C -0.140 177.196 177.300 0.060 0.000 1.259 281 P CA -0.447 62.699 63.100 0.077 0.000 0.826 281 P CB 1.439 33.154 31.700 0.025 0.000 1.064 282 A N 1.865 124.615 122.820 -0.117 0.000 1.978 282 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 282 A C 2.164 179.646 177.584 -0.170 0.000 1.170 282 A CA 2.317 54.171 52.037 -0.306 0.000 0.636 282 A CB -1.734 16.710 19.000 -0.927 0.000 0.810 282 A HN 0.686 nan 8.150 nan 0.000 0.448 283 S N -0.475 115.160 115.700 -0.107 0.000 2.419 283 S HA -0.226 4.244 4.470 -0.000 0.000 0.235 283 S C 1.768 176.305 174.600 -0.105 0.000 1.019 283 S CA 1.546 59.702 58.200 -0.075 0.000 0.982 283 S CB -0.267 62.905 63.200 -0.047 0.000 0.789 283 S HN 0.765 nan 8.310 nan 0.000 0.490 284 E N -0.094 119.999 120.200 -0.179 0.000 2.127 284 E HA 0.122 4.472 4.350 -0.000 0.000 0.191 284 E C 0.867 177.176 176.600 -0.484 0.000 0.964 284 E CA 0.400 56.561 56.400 -0.398 0.000 0.832 284 E CB 0.058 29.345 29.700 -0.690 0.000 0.790 284 E HN 0.660 nan 8.360 nan 0.000 0.465 285 F N 0.290 120.170 119.950 -0.117 0.000 2.704 285 F HA 0.239 4.766 4.527 -0.001 0.000 0.304 285 F C -0.016 175.760 175.800 -0.041 0.000 1.094 285 F CA -0.387 57.496 58.000 -0.196 0.000 1.275 285 F CB 1.424 40.186 39.000 -0.397 0.000 1.073 285 F HN -0.197 nan 8.300 nan 0.000 0.586 286 V N 0.961 120.916 119.914 0.068 0.000 2.448 286 V HA 0.471 4.591 4.120 -0.000 0.000 0.295 286 V C -0.615 175.498 176.094 0.033 0.000 1.025 286 V CA -0.798 61.527 62.300 0.041 0.000 0.859 286 V CB 1.822 33.614 31.823 -0.052 0.000 0.988 286 V HN -0.127 nan 8.190 nan 0.000 0.431 287 K N 4.907 125.327 120.400 0.033 0.000 2.397 287 K HA 0.647 4.967 4.320 -0.000 0.000 0.253 287 K C -1.424 175.143 176.600 -0.054 0.000 0.932 287 K CA -0.457 55.831 56.287 0.003 0.000 0.795 287 K CB 1.274 33.788 32.500 0.023 0.000 1.159 287 K HN 0.464 nan 8.250 nan 0.000 0.424 288 I N 5.996 126.533 120.570 -0.055 0.000 2.378 288 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 288 I C -0.527 175.556 176.117 -0.057 0.000 0.992 288 I CA -0.769 60.481 61.300 -0.084 0.000 1.154 288 I CB 1.146 39.118 38.000 -0.047 0.000 1.315 288 I HN 0.537 nan 8.210 nan 0.000 0.448 289 L N 5.132 126.305 121.223 -0.083 0.000 2.322 289 L HA 0.410 4.750 4.340 -0.000 0.000 0.281 289 L C 0.803 177.637 176.870 -0.060 0.000 1.014 289 L CA -0.679 54.106 54.840 -0.092 0.000 0.815 289 L CB 1.895 43.849 42.059 -0.175 0.000 1.247 289 L HN 0.418 nan 8.230 nan 0.000 0.421 290 D N 0.609 120.992 120.400 -0.028 0.000 2.117 290 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 290 D C 0.931 177.229 176.300 -0.004 0.000 0.987 290 D CA 1.457 55.461 54.000 0.006 0.000 0.829 290 D CB 0.287 41.097 40.800 0.017 0.000 0.961 290 D HN 0.731 nan 8.370 nan 0.000 0.460 291 T N -4.129 110.398 114.554 -0.044 0.000 2.841 291 T HA 0.350 4.700 4.350 -0.000 0.000 0.296 291 T C 0.404 175.036 174.700 -0.113 0.000 1.166 291 T CA -0.791 61.305 62.100 -0.007 0.000 1.007 291 T CB 0.399 69.310 68.868 0.071 0.000 1.253 291 T HN -0.183 nan 8.240 nan 0.000 0.511 292 F N 0.524 120.484 119.950 0.016 0.000 2.325 292 F HA 0.154 4.680 4.527 -0.000 0.000 0.299 292 F C 2.347 178.133 175.800 -0.023 0.000 1.090 292 F CA 0.655 58.648 58.000 -0.012 0.000 1.392 292 F CB -0.516 38.483 39.000 -0.002 0.000 1.053 292 F HN 0.586 nan 8.300 nan 0.000 0.521 293 E N 0.336 120.621 120.200 0.143 0.000 2.160 293 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 293 E C 1.852 178.474 176.600 0.037 0.000 0.991 293 E CA 0.872 57.320 56.400 0.080 0.000 0.810 293 E CB -0.238 29.503 29.700 0.069 0.000 0.742 293 E HN 0.053 nan 8.360 nan 0.000 0.466 294 K N 0.171 120.571 120.400 -0.001 0.000 2.515 294 K HA -0.005 4.315 4.320 -0.000 0.000 0.196 294 K C 1.805 178.372 176.600 -0.056 0.000 1.038 294 K CA 0.360 56.632 56.287 -0.026 0.000 0.967 294 K CB -0.152 32.319 32.500 -0.049 0.000 0.780 294 K HN 0.261 nan 8.250 nan 0.000 0.483 295 L N 0.641 121.809 121.223 -0.093 0.000 2.131 295 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 295 L C 2.206 179.126 176.870 0.084 0.000 1.092 295 L CA 1.363 56.099 54.840 -0.173 0.000 0.759 295 L CB -0.295 41.617 42.059 -0.244 0.000 0.903 295 L HN 0.155 nan 8.230 nan 0.000 0.435 296 K N 0.179 120.647 120.400 0.114 0.000 2.026 296 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 296 K C 1.661 178.375 176.600 0.190 0.000 1.048 296 K CA 1.997 58.394 56.287 0.183 0.000 0.929 296 K CB -0.270 32.299 32.500 0.115 0.000 0.713 296 K HN 0.291 nan 8.250 nan 0.000 0.439 297 D N 0.879 121.342 120.400 0.104 0.000 2.123 297 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 297 D C 1.717 178.069 176.300 0.088 0.000 0.992 297 D CA 0.772 54.816 54.000 0.072 0.000 0.833 297 D CB -0.115 40.706 40.800 0.034 0.000 0.954 297 D HN -0.018 nan 8.370 nan 0.000 0.455 298 L N -0.176 121.107 121.223 0.100 0.000 2.042 298 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 298 L C 1.858 178.900 176.870 0.287 0.000 1.076 298 L CA 1.476 56.397 54.840 0.135 0.000 0.749 298 L CB -0.702 41.379 42.059 0.036 0.000 0.893 298 L HN 0.031 nan 8.230 nan 0.000 0.432 299 F N -0.007 120.097 119.950 0.256 0.000 2.171 299 F HA -0.193 4.337 4.527 0.004 0.000 0.300 299 F C 2.292 178.129 175.800 0.062 0.000 1.090 299 F CA 1.983 60.100 58.000 0.195 0.000 1.293 299 F CB -0.874 38.223 39.000 0.161 0.000 1.013 299 F HN 0.091 nan 8.300 nan 0.000 0.486 300 T N -0.059 114.468 114.554 -0.045 0.000 2.708 300 T HA -0.243 4.107 4.350 -0.000 0.000 0.266 300 T C 1.901 176.511 174.700 -0.149 0.000 1.037 300 T CA 1.657 63.660 62.100 -0.162 0.000 1.146 300 T CB -0.407 68.435 68.868 -0.043 0.000 0.865 300 T HN 0.443 nan 8.240 nan 0.000 0.435 301 E N 0.809 120.975 120.200 -0.057 0.000 2.058 301 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 301 E C 2.287 178.847 176.600 -0.066 0.000 0.997 301 E CA 0.951 57.326 56.400 -0.041 0.000 0.801 301 E CB -0.267 29.435 29.700 0.004 0.000 0.746 301 E HN 0.460 nan 8.360 nan 0.000 0.450 302 L N 0.767 121.958 121.223 -0.054 0.000 2.013 302 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 302 L C 2.453 179.229 176.870 -0.158 0.000 1.073 302 L CA 1.720 56.525 54.840 -0.059 0.000 0.753 302 L CB -0.232 41.844 42.059 0.029 0.000 0.890 302 L HN 0.248 nan 8.230 nan 0.000 0.432 303 Q N -0.235 119.387 119.800 -0.296 0.000 2.226 303 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 303 Q C 1.942 177.783 176.000 -0.264 0.000 0.975 303 Q CA 1.519 57.124 55.803 -0.330 0.000 0.866 303 Q CB -0.018 28.435 28.738 -0.475 0.000 0.915 303 Q HN 0.524 nan 8.270 nan 0.000 0.440 304 K N 0.173 120.447 120.400 -0.208 0.000 2.504 304 K HA -0.034 4.286 4.320 -0.000 0.000 0.195 304 K C 1.046 177.519 176.600 -0.211 0.000 1.036 304 K CA 0.542 56.718 56.287 -0.185 0.000 0.984 304 K CB 0.350 32.789 32.500 -0.101 0.000 0.788 304 K HN -0.045 nan 8.250 nan 0.000 0.488 305 K N 0.499 120.794 120.400 -0.175 0.000 2.372 305 K HA 0.202 4.522 4.320 -0.000 0.000 0.200 305 K C 0.129 176.631 176.600 -0.164 0.000 1.022 305 K CA 0.080 56.334 56.287 -0.056 0.000 1.125 305 K CB 0.555 33.082 32.500 0.044 0.000 0.855 305 K HN 0.121 nan 8.250 nan 0.000 0.524 306 I N 1.681 122.018 120.570 -0.388 0.000 2.352 306 I HA 0.125 4.295 4.170 -0.000 0.000 0.290 306 I C -0.598 175.191 176.117 -0.548 0.000 1.036 306 I CA -0.385 60.737 61.300 -0.297 0.000 1.336 306 I CB 0.271 38.145 38.000 -0.210 0.000 1.407 306 I HN -0.053 nan 8.210 nan 0.000 0.497 307 Y N 4.004 124.317 120.300 0.021 0.000 2.553 307 Y HA 0.393 4.943 4.550 0.000 0.000 0.347 307 Y C -0.204 175.717 175.900 0.034 0.000 1.019 307 Y CA -1.075 57.038 58.100 0.022 0.000 1.032 307 Y CB 1.701 40.172 38.460 0.019 0.000 1.284 307 Y HN 0.074 nan 8.280 nan 0.000 0.466 308 V N 4.995 125.025 119.914 0.193 0.000 2.427 308 V HA 0.176 4.296 4.120 -0.000 0.000 0.268 308 V C 0.382 176.550 176.094 0.125 0.000 1.046 308 V CA -0.361 62.017 62.300 0.129 0.000 0.970 308 V CB -0.517 31.359 31.823 0.089 0.000 1.001 308 V HN 0.607 nan 8.190 nan 0.000 0.476 309 I N 0.000 120.629 120.570 0.098 0.000 2.984 309 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 309 I CA 0.000 61.336 61.300 0.060 0.000 1.566 309 I CB 0.000 38.031 38.000 0.052 0.000 1.214 309 I HN 0.000 nan 8.210 nan 0.000 0.494