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 3eob_1_J DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KRKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKI 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 0.000 174.852 174.900 -0.080 0.000 0.946 128 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 129 N N 0.332 118.976 118.700 -0.093 0.000 2.441 129 N HA 0.358 5.098 4.740 -0.000 0.000 0.251 129 N C -0.195 175.167 175.510 -0.247 0.000 1.242 129 N CA 0.259 53.221 53.050 -0.147 0.000 0.898 129 N CB 2.089 40.512 38.487 -0.107 0.000 1.100 129 N HN 0.639 nan 8.380 nan 0.000 0.443 130 V N -1.630 118.039 119.914 -0.409 0.000 2.709 130 V HA 0.441 4.561 4.120 -0.000 0.000 0.308 130 V C -1.491 174.295 176.094 -0.515 0.000 1.062 130 V CA -1.031 60.968 62.300 -0.502 0.000 0.901 130 V CB 1.903 33.308 31.823 -0.697 0.000 1.003 130 V HN 0.607 nan 8.190 nan 0.000 0.425 131 D N 4.333 124.511 120.400 -0.370 0.000 2.177 131 D HA 0.655 5.295 4.640 -0.000 0.000 0.247 131 D C -0.587 175.670 176.300 -0.072 0.000 1.063 131 D CA 0.183 54.037 54.000 -0.243 0.000 0.867 131 D CB 2.114 42.692 40.800 -0.370 0.000 1.168 131 D HN 0.854 nan 8.370 nan 0.000 0.445 132 L N 1.909 123.136 121.223 0.007 0.000 2.410 132 L HA 0.565 4.905 4.340 -0.000 0.000 0.270 132 L C -1.487 175.386 176.870 0.005 0.000 0.983 132 L CA -0.687 54.135 54.840 -0.030 0.000 0.822 132 L CB 1.710 43.626 42.059 -0.238 0.000 1.285 132 L HN 0.091 nan 8.230 nan 0.000 0.409 133 V N 3.957 123.854 119.914 -0.028 0.000 2.769 133 V HA 0.506 4.626 4.120 -0.000 0.000 0.312 133 V C -0.918 175.011 176.094 -0.274 0.000 1.058 133 V CA -0.388 61.815 62.300 -0.163 0.000 0.952 133 V CB 2.045 33.747 31.823 -0.202 0.000 1.019 133 V HN 0.510 nan 8.190 nan 0.000 0.445 134 F N 3.681 123.663 119.950 0.054 0.000 2.403 134 F HA 0.536 5.063 4.527 -0.000 0.000 0.355 134 F C -0.190 175.748 175.800 0.230 0.000 1.119 134 F CA -0.501 57.584 58.000 0.141 0.000 1.007 134 F CB 1.559 40.611 39.000 0.087 0.000 1.194 134 F HN 0.204 nan 8.300 nan 0.000 0.443 135 L N 7.201 128.651 121.223 0.378 0.000 2.417 135 L HA 0.445 4.785 4.340 -0.000 0.000 0.258 135 L C -0.698 176.459 176.870 0.478 0.000 1.088 135 L CA -0.615 54.402 54.840 0.295 0.000 0.975 135 L CB -0.785 41.276 42.059 0.002 0.000 1.341 135 L HN 0.310 nan 8.230 nan 0.000 0.431 136 F N -0.035 120.140 119.950 0.374 0.000 2.389 136 F HA 0.531 5.058 4.527 -0.000 0.000 0.337 136 F C 0.307 176.407 175.800 0.501 0.000 1.112 136 F CA -1.674 56.566 58.000 0.400 0.000 1.192 136 F CB 0.098 39.225 39.000 0.212 0.000 1.185 136 F HN 0.380 nan 8.300 nan 0.000 0.552 137 D N 0.976 121.639 120.400 0.438 0.000 2.312 137 D HA 0.417 5.057 4.640 -0.000 0.000 0.252 137 D C 0.336 176.639 176.300 0.004 0.000 1.150 137 D CA -0.257 53.673 54.000 -0.116 0.000 0.870 137 D CB 1.161 42.018 40.800 0.094 0.000 1.153 137 D HN 0.917 nan 8.370 nan 0.000 0.457 138 G N 2.374 111.047 108.800 -0.212 0.000 4.828 138 G HA2 0.282 4.241 3.960 -0.000 0.000 0.294 138 G HA3 0.282 4.241 3.960 -0.000 0.000 0.294 138 G C 0.158 175.069 174.900 0.018 0.000 1.288 138 G CA -0.275 44.820 45.100 -0.007 0.000 0.987 138 G HN 0.511 nan 8.290 nan 0.000 0.587 139 S N -0.120 115.575 115.700 -0.009 0.000 2.634 139 S HA 0.304 4.774 4.470 -0.000 0.000 0.261 139 S C 1.841 176.446 174.600 0.008 0.000 1.271 139 S CA -0.165 58.010 58.200 -0.042 0.000 0.985 139 S CB 0.882 64.065 63.200 -0.028 0.000 0.968 139 S HN 0.425 nan 8.310 nan 0.000 0.568 140 M N -0.006 119.551 119.600 -0.072 0.000 2.562 140 M HA 0.042 4.522 4.480 -0.000 0.000 0.257 140 M C 1.365 177.650 176.300 -0.026 0.000 1.099 140 M CA 1.010 56.244 55.300 -0.110 0.000 1.099 140 M CB -0.800 31.735 32.600 -0.108 0.000 1.427 140 M HN 0.550 nan 8.290 nan 0.000 0.489 141 S N 1.084 116.813 115.700 0.047 0.000 2.436 141 S HA 0.181 4.651 4.470 -0.000 0.000 0.228 141 S C 0.978 175.631 174.600 0.088 0.000 1.014 141 S CA 0.118 58.372 58.200 0.090 0.000 0.950 141 S CB -0.276 63.029 63.200 0.176 0.000 0.784 141 S HN 0.349 nan 8.310 nan 0.000 0.504 142 L N 2.261 123.562 121.223 0.131 0.000 2.461 142 L HA 0.346 4.686 4.340 -0.000 0.000 0.272 142 L C 0.529 177.450 176.870 0.085 0.000 1.197 142 L CA 0.548 55.453 54.840 0.110 0.000 0.836 142 L CB -0.078 42.074 42.059 0.155 0.000 1.105 142 L HN 0.254 nan 8.230 nan 0.000 0.477 143 Q N 4.328 124.113 119.800 -0.024 0.000 2.193 143 Q HA 0.341 4.681 4.340 -0.000 0.000 0.246 143 Q C -1.502 174.508 176.000 0.017 0.000 0.959 143 Q CA -1.360 54.430 55.803 -0.021 0.000 0.904 143 Q CB 1.057 29.747 28.738 -0.079 0.000 1.238 143 Q HN 0.276 nan 8.270 nan 0.000 0.469 144 P HA -0.187 nan 4.420 nan 0.000 0.218 144 P C 0.145 177.475 177.300 0.051 0.000 1.149 144 P CA 1.307 64.454 63.100 0.079 0.000 0.817 144 P CB 0.446 32.177 31.700 0.051 0.000 0.785 145 D N 0.709 121.096 120.400 -0.021 0.000 2.084 145 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 145 D C 1.905 178.129 176.300 -0.125 0.000 0.985 145 D CA 1.343 55.308 54.000 -0.059 0.000 0.826 145 D CB -0.420 40.337 40.800 -0.073 0.000 0.978 145 D HN 0.206 nan 8.370 nan 0.000 0.456 146 E N -0.738 119.300 120.200 -0.270 0.000 2.077 146 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 146 E C 2.052 178.497 176.600 -0.259 0.000 0.989 146 E CA 0.579 56.618 56.400 -0.602 0.000 0.800 146 E CB -0.365 28.574 29.700 -1.267 0.000 0.746 146 E HN 0.276 nan 8.360 nan 0.000 0.452 147 F N 2.350 122.140 119.950 -0.266 0.000 2.065 147 F HA -0.305 4.222 4.527 -0.000 0.000 0.298 147 F C 2.588 178.322 175.800 -0.109 0.000 1.112 147 F CA 2.123 60.010 58.000 -0.189 0.000 1.212 147 F CB -0.517 38.302 39.000 -0.302 0.000 0.975 147 F HN -0.068 nan 8.300 nan 0.000 0.476 148 Q N 0.878 120.647 119.800 -0.052 0.000 2.045 148 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 148 Q C 2.093 178.005 176.000 -0.148 0.000 0.991 148 Q CA 2.402 58.128 55.803 -0.129 0.000 0.851 148 Q CB -0.397 28.311 28.738 -0.050 0.000 0.911 148 Q HN 0.415 nan 8.270 nan 0.000 0.418 149 K N -0.332 120.020 120.400 -0.079 0.000 2.286 149 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 149 K C 1.937 178.539 176.600 0.003 0.000 1.045 149 K CA 1.306 57.583 56.287 -0.017 0.000 0.935 149 K CB -0.178 32.363 32.500 0.069 0.000 0.737 149 K HN 0.381 nan 8.250 nan 0.000 0.460 150 I N 0.488 121.029 120.570 -0.050 0.000 2.400 150 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 150 I C 2.067 178.046 176.117 -0.230 0.000 1.109 150 I CA 0.810 62.081 61.300 -0.049 0.000 1.425 150 I CB -0.119 37.858 38.000 -0.037 0.000 1.094 150 I HN 0.070 nan 8.210 nan 0.000 0.425 151 L N 0.417 121.385 121.223 -0.426 0.000 2.141 151 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 151 L C 1.863 178.507 176.870 -0.377 0.000 1.094 151 L CA 1.117 55.644 54.840 -0.521 0.000 0.763 151 L CB -0.572 41.174 42.059 -0.523 0.000 0.908 151 L HN 0.222 nan 8.230 nan 0.000 0.437 152 D N -0.433 119.812 120.400 -0.258 0.000 2.183 152 D HA -0.172 4.468 4.640 -0.000 0.000 0.203 152 D C 1.788 177.944 176.300 -0.240 0.000 0.969 152 D CA 0.853 54.718 54.000 -0.226 0.000 0.842 152 D CB -0.076 40.632 40.800 -0.153 0.000 0.957 152 D HN 0.188 nan 8.370 nan 0.000 0.484 153 F N 1.216 120.970 119.950 -0.326 0.000 2.113 153 F HA -0.089 4.437 4.527 -0.000 0.000 0.297 153 F C 2.086 177.636 175.800 -0.415 0.000 1.103 153 F CA 1.255 59.063 58.000 -0.320 0.000 1.248 153 F CB -0.351 38.531 39.000 -0.196 0.000 0.999 153 F HN -0.169 nan 8.300 nan 0.000 0.475 154 M N 0.306 119.510 119.600 -0.660 0.000 2.149 154 M HA -0.231 4.249 4.480 -0.000 0.000 0.261 154 M C 1.989 177.757 176.300 -0.887 0.000 1.064 154 M CA 1.878 56.511 55.300 -1.112 0.000 1.102 154 M CB -0.659 31.292 32.600 -1.081 0.000 1.369 154 M HN 0.143 nan 8.290 nan 0.000 0.408 155 K N -0.027 120.009 120.400 -0.607 0.000 2.167 155 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 155 K C 1.387 177.715 176.600 -0.455 0.000 1.052 155 K CA 0.845 56.849 56.287 -0.472 0.000 0.956 155 K CB -0.076 32.214 32.500 -0.350 0.000 0.735 155 K HN 0.258 nan 8.250 nan 0.000 0.451 156 D N 0.590 120.659 120.400 -0.552 0.000 2.269 156 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 156 D C 1.761 177.796 176.300 -0.442 0.000 0.963 156 D CA 0.758 54.361 54.000 -0.661 0.000 0.864 156 D CB 0.233 40.289 40.800 -1.238 0.000 0.936 156 D HN -0.047 nan 8.370 nan 0.000 0.505 157 V N 0.641 120.280 119.914 -0.459 0.000 2.535 157 V HA -0.103 4.017 4.120 -0.000 0.000 0.246 157 V C 2.388 178.393 176.094 -0.147 0.000 1.045 157 V CA 0.929 63.110 62.300 -0.198 0.000 1.058 157 V CB -0.195 31.471 31.823 -0.261 0.000 0.689 157 V HN 0.168 nan 8.190 nan 0.000 0.461 158 M N -0.740 118.614 119.600 -0.409 0.000 2.349 158 M HA -0.090 4.390 4.480 -0.000 0.000 0.266 158 M C 2.134 178.346 176.300 -0.147 0.000 1.076 158 M CA 1.475 56.431 55.300 -0.572 0.000 1.126 158 M CB -0.278 31.840 32.600 -0.803 0.000 1.392 158 M HN 0.234 nan 8.290 nan 0.000 0.440 159 K N 0.479 120.809 120.400 -0.117 0.000 2.076 159 K HA -0.127 4.192 4.320 -0.000 0.000 0.204 159 K C 2.008 178.636 176.600 0.047 0.000 1.051 159 K CA 1.051 57.323 56.287 -0.025 0.000 0.949 159 K CB -0.048 32.418 32.500 -0.057 0.000 0.726 159 K HN 0.155 nan 8.250 nan 0.000 0.443 160 K N 1.366 121.815 120.400 0.082 0.000 2.057 160 K HA -0.080 4.239 4.320 -0.000 0.000 0.206 160 K C 1.169 177.804 176.600 0.058 0.000 1.050 160 K CA 1.132 57.481 56.287 0.104 0.000 0.935 160 K CB 0.026 32.633 32.500 0.179 0.000 0.715 160 K HN 0.003 nan 8.250 nan 0.000 0.439 161 L N 2.404 123.671 121.223 0.074 0.000 2.805 161 L HA 0.141 4.481 4.340 -0.000 0.000 0.237 161 L C -0.182 176.826 176.870 0.229 0.000 1.252 161 L CA -0.684 54.191 54.840 0.059 0.000 1.064 161 L CB 0.106 42.153 42.059 -0.021 0.000 1.361 161 L HN 0.228 nan 8.230 nan 0.000 0.474 162 S N -2.033 113.788 115.700 0.202 0.000 2.651 162 S HA 0.388 4.858 4.470 -0.000 0.000 0.291 162 S C 0.589 175.298 174.600 0.181 0.000 1.141 162 S CA -0.510 57.852 58.200 0.270 0.000 1.027 162 S CB 1.675 65.006 63.200 0.218 0.000 1.043 162 S HN 0.388 nan 8.310 nan 0.000 0.530 163 N N -1.009 117.801 118.700 0.183 0.000 2.818 163 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 163 N C -0.485 175.100 175.510 0.126 0.000 1.108 163 N CA 1.385 54.509 53.050 0.122 0.000 0.745 163 N CB -1.433 37.104 38.487 0.083 0.000 1.104 163 N HN 0.991 nan 8.380 nan 0.000 0.557 164 T N -2.557 112.103 114.554 0.176 0.000 2.778 164 T HA 0.544 4.894 4.350 -0.000 0.000 0.293 164 T C 1.069 175.897 174.700 0.213 0.000 1.144 164 T CA 0.161 62.367 62.100 0.175 0.000 1.010 164 T CB 0.828 69.802 68.868 0.176 0.000 1.325 164 T HN 0.382 nan 8.240 nan 0.000 0.515 165 S N 0.136 115.954 115.700 0.197 0.000 2.507 165 S HA 0.035 4.505 4.470 -0.000 0.000 0.235 165 S C 0.529 175.172 174.600 0.071 0.000 0.988 165 S CA 0.368 58.639 58.200 0.119 0.000 0.944 165 S CB -0.780 62.452 63.200 0.052 0.000 0.762 165 S HN 0.589 nan 8.310 nan 0.000 0.526 166 Y N 3.401 123.678 120.300 -0.039 0.000 2.511 166 Y HA 0.326 4.876 4.550 -0.000 0.000 0.332 166 Y C 0.739 176.497 175.900 -0.237 0.000 1.177 166 Y CA -0.337 57.628 58.100 -0.226 0.000 1.422 166 Y CB 0.449 38.728 38.460 -0.303 0.000 1.271 166 Y HN 0.460 nan 8.280 nan 0.000 0.550 167 Q N 2.581 122.163 119.800 -0.363 0.000 2.263 167 Q HA 0.548 4.888 4.340 -0.000 0.000 0.262 167 Q C -1.927 173.930 176.000 -0.239 0.000 0.984 167 Q CA -0.732 54.971 55.803 -0.166 0.000 0.813 167 Q CB 1.193 30.078 28.738 0.246 0.000 1.299 167 Q HN 0.387 nan 8.270 nan 0.000 0.428 168 F N 1.381 121.192 119.950 -0.232 0.000 2.364 168 F HA 0.943 5.470 4.527 -0.000 0.000 0.316 168 F C 0.448 176.109 175.800 -0.232 0.000 1.133 168 F CA -0.582 57.380 58.000 -0.064 0.000 1.051 168 F CB 1.189 40.169 39.000 -0.033 0.000 1.342 168 F HN 0.813 nan 8.300 nan 0.000 0.507 169 A N -0.296 122.317 122.820 -0.346 0.000 2.608 169 A HA 0.870 5.190 4.320 -0.000 0.000 0.292 169 A C -1.896 175.191 177.584 -0.827 0.000 1.066 169 A CA -0.348 51.057 52.037 -1.053 0.000 0.676 169 A CB 1.077 19.137 19.000 -1.567 0.000 1.277 169 A HN 1.380 nan 8.150 nan 0.000 0.413 170 A N 0.137 122.371 122.820 -0.978 0.000 2.455 170 A HA 0.737 5.057 4.320 -0.000 0.000 0.300 170 A C -1.496 176.083 177.584 -0.008 0.000 1.040 170 A CA -0.463 51.402 52.037 -0.287 0.000 0.697 170 A CB 1.601 20.484 19.000 -0.195 0.000 1.265 170 A HN 1.706 nan 8.150 nan 0.000 0.407 171 V N 2.583 122.635 119.914 0.229 0.000 2.524 171 V HA 0.393 4.513 4.120 -0.000 0.000 0.297 171 V C -0.171 175.941 176.094 0.030 0.000 1.035 171 V CA -0.437 61.963 62.300 0.166 0.000 0.867 171 V CB 1.625 33.527 31.823 0.131 0.000 1.004 171 V HN 0.983 nan 8.190 nan 0.000 0.426 172 Q N 4.867 124.528 119.800 -0.233 0.000 2.279 172 Q HA 0.552 4.892 4.340 -0.000 0.000 0.256 172 Q C -1.271 174.664 176.000 -0.108 0.000 0.937 172 Q CA -0.502 54.907 55.803 -0.657 0.000 0.933 172 Q CB 1.147 29.489 28.738 -0.660 0.000 1.189 172 Q HN 0.714 nan 8.270 nan 0.000 0.417 173 F N 1.834 121.654 119.950 -0.217 0.000 2.522 173 F HA 0.773 5.300 4.527 -0.000 0.000 0.324 173 F C -0.288 175.462 175.800 -0.082 0.000 1.077 173 F CA -0.793 57.187 58.000 -0.034 0.000 0.944 173 F CB 1.895 40.999 39.000 0.174 0.000 1.175 173 F HN 0.503 nan 8.300 nan 0.000 0.468 174 S N 1.164 116.676 115.700 -0.314 0.000 5.007 174 S HA 0.177 4.646 4.470 -0.000 0.000 0.151 174 S C 1.144 175.598 174.600 -0.244 0.000 1.182 174 S CA 0.717 58.696 58.200 -0.368 0.000 1.145 174 S CB 0.100 63.129 63.200 -0.285 0.000 2.073 174 S HN 0.775 nan 8.310 nan 0.000 0.745 175 T N 2.589 116.990 114.554 -0.255 0.000 2.781 175 T HA 0.207 4.557 4.350 -0.000 0.000 0.252 175 T C 1.085 175.491 174.700 -0.490 0.000 1.039 175 T CA 1.085 63.030 62.100 -0.258 0.000 1.147 175 T CB -0.379 68.379 68.868 -0.182 0.000 0.865 175 T HN 0.652 nan 8.240 nan 0.000 0.423 176 S N 0.535 115.933 115.700 -0.504 0.000 2.738 176 S HA 0.579 5.049 4.470 -0.000 0.000 0.284 176 S C -1.371 172.757 174.600 -0.787 0.000 1.146 176 S CA -0.937 56.828 58.200 -0.724 0.000 0.997 176 S CB 0.434 63.429 63.200 -0.343 0.000 1.081 176 S HN 0.371 nan 8.310 nan 0.000 0.553 177 Y N -0.512 119.650 120.300 -0.231 0.000 2.338 177 Y HA 0.574 5.124 4.550 -0.000 0.000 0.333 177 Y C 0.168 175.865 175.900 -0.339 0.000 0.968 177 Y CA -0.858 57.050 58.100 -0.321 0.000 1.123 177 Y CB 1.358 39.462 38.460 -0.593 0.000 1.165 177 Y HN 0.583 nan 8.280 nan 0.000 0.452 178 K N 1.756 122.127 120.400 -0.048 0.000 2.182 178 K HA 0.474 4.794 4.320 -0.000 0.000 0.262 178 K C -0.862 175.788 176.600 0.082 0.000 0.957 178 K CA -0.531 55.761 56.287 0.007 0.000 0.842 178 K CB 1.415 33.928 32.500 0.021 0.000 1.099 178 K HN 0.672 nan 8.250 nan 0.000 0.438 179 T N 4.107 118.741 114.554 0.134 0.000 2.738 179 T HA 0.094 4.444 4.350 -0.000 0.000 0.298 179 T C 0.819 175.599 174.700 0.134 0.000 0.962 179 T CA -0.521 61.661 62.100 0.136 0.000 0.972 179 T CB 0.934 69.889 68.868 0.145 0.000 0.928 179 T HN 0.492 nan 8.240 nan 0.000 0.474 180 E N 2.500 122.804 120.200 0.173 0.000 2.072 180 E HA 0.038 4.388 4.350 -0.000 0.000 0.190 180 E C 0.349 177.153 176.600 0.341 0.000 0.982 180 E CA 0.969 57.534 56.400 0.274 0.000 0.803 180 E CB 0.078 30.020 29.700 0.403 0.000 0.755 180 E HN 0.769 nan 8.360 nan 0.000 0.453 181 F N 0.156 120.156 119.950 0.084 0.000 2.622 181 F HA 0.366 4.892 4.527 -0.000 0.000 0.318 181 F C -1.584 174.200 175.800 -0.026 0.000 1.135 181 F CA -1.796 56.235 58.000 0.051 0.000 1.015 181 F CB 0.891 39.936 39.000 0.075 0.000 1.275 181 F HN -0.258 nan 8.300 nan 0.000 0.457 182 D N 2.522 122.952 120.400 0.050 0.000 2.277 182 D HA 0.393 5.033 4.640 -0.000 0.000 0.250 182 D C 0.747 177.051 176.300 0.006 0.000 1.032 182 D CA -0.638 53.266 54.000 -0.160 0.000 0.947 182 D CB 0.883 41.667 40.800 -0.027 0.000 1.159 182 D HN 0.374 nan 8.370 nan 0.000 0.460 183 F N 0.543 120.586 119.950 0.154 0.000 2.053 183 F HA -0.330 4.197 4.527 -0.000 0.000 0.295 183 F C 2.804 178.770 175.800 0.277 0.000 1.102 183 F CA 2.081 60.219 58.000 0.229 0.000 1.225 183 F CB -1.423 37.661 39.000 0.139 0.000 0.961 183 F HN 0.512 nan 8.300 nan 0.000 0.495 184 S N -0.437 115.487 115.700 0.374 0.000 2.400 184 S HA -0.222 4.248 4.470 -0.000 0.000 0.232 184 S C 1.571 176.313 174.600 0.235 0.000 1.025 184 S CA 1.625 59.981 58.200 0.259 0.000 0.993 184 S CB -0.696 62.615 63.200 0.185 0.000 0.808 184 S HN 0.391 nan 8.310 nan 0.000 0.478 185 D N 0.234 120.795 120.400 0.268 0.000 2.178 185 D HA -0.021 4.619 4.640 -0.000 0.000 0.202 185 D C 1.513 177.973 176.300 0.266 0.000 0.974 185 D CA 0.986 55.130 54.000 0.240 0.000 0.841 185 D CB -0.490 40.484 40.800 0.290 0.000 0.953 185 D HN 0.605 nan 8.370 nan 0.000 0.478 186 Y N 1.769 122.242 120.300 0.288 0.000 2.163 186 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 186 Y C 2.204 178.218 175.900 0.189 0.000 1.136 186 Y CA 1.385 59.646 58.100 0.268 0.000 1.147 186 Y CB -0.432 38.304 38.460 0.461 0.000 0.987 186 Y HN -0.066 nan 8.280 nan 0.000 0.509 187 V N -0.439 119.556 119.914 0.134 0.000 2.490 187 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 187 V C 2.222 178.284 176.094 -0.053 0.000 1.061 187 V CA 2.379 64.677 62.300 -0.002 0.000 1.064 187 V CB -0.809 31.092 31.823 0.129 0.000 0.670 187 V HN 0.413 nan 8.190 nan 0.000 0.461 188 K N -0.314 120.087 120.400 0.002 0.000 2.243 188 K HA -0.024 4.295 4.320 -0.000 0.000 0.201 188 K C 2.183 178.757 176.600 -0.044 0.000 1.051 188 K CA 0.920 57.204 56.287 -0.004 0.000 0.970 188 K CB 0.190 32.713 32.500 0.039 0.000 0.755 188 K HN 0.398 nan 8.250 nan 0.000 0.465 189 R N -0.182 120.268 120.500 -0.084 0.000 2.225 189 R HA 0.194 4.533 4.340 -0.000 0.000 0.194 189 R C 0.623 176.819 176.300 -0.173 0.000 0.949 189 R CA 0.117 56.154 56.100 -0.105 0.000 1.088 189 R CB 0.374 30.620 30.300 -0.091 0.000 1.106 189 R HN -0.047 nan 8.270 nan 0.000 0.566 190 K N 0.510 120.722 120.400 -0.314 0.000 3.510 190 K HA -0.214 4.106 4.320 -0.000 0.000 0.312 190 K C -0.621 175.862 176.600 -0.194 0.000 1.271 190 K CA 1.520 57.560 56.287 -0.411 0.000 1.002 190 K CB -1.080 31.247 32.500 -0.289 0.000 1.262 190 K HN 0.261 nan 8.250 nan 0.000 0.424 191 D N 0.150 120.459 120.400 -0.152 0.000 2.329 191 D HA 0.230 4.870 4.640 -0.000 0.000 0.232 191 D C -1.680 174.525 176.300 -0.158 0.000 1.088 191 D CA -2.339 51.589 54.000 -0.121 0.000 0.835 191 D CB 1.505 42.241 40.800 -0.107 0.000 1.078 191 D HN -0.108 nan 8.370 nan 0.000 0.495 192 P HA -0.060 nan 4.420 nan 0.000 0.216 192 P C 0.792 177.951 177.300 -0.235 0.000 1.153 192 P CA 0.744 63.707 63.100 -0.228 0.000 0.848 192 P CB 0.440 32.011 31.700 -0.216 0.000 0.787 193 D N -0.491 119.801 120.400 -0.179 0.000 2.178 193 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 193 D C 1.804 178.017 176.300 -0.145 0.000 0.980 193 D CA 1.465 55.371 54.000 -0.158 0.000 0.842 193 D CB -0.218 40.505 40.800 -0.127 0.000 0.948 193 D HN 0.137 nan 8.370 nan 0.000 0.472 194 A N 0.225 122.960 122.820 -0.142 0.000 2.072 194 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 194 A C 2.248 179.760 177.584 -0.121 0.000 1.156 194 A CA 0.166 52.133 52.037 -0.117 0.000 0.701 194 A CB -0.241 18.703 19.000 -0.094 0.000 0.816 194 A HN 0.125 nan 8.150 nan 0.000 0.458 195 L N -1.046 120.051 121.223 -0.210 0.000 2.179 195 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 195 L C 1.227 177.993 176.870 -0.174 0.000 1.096 195 L CA 0.677 55.340 54.840 -0.295 0.000 0.779 195 L CB -0.077 41.529 42.059 -0.754 0.000 0.922 195 L HN 0.287 nan 8.230 nan 0.000 0.443 196 L N 0.167 121.297 121.223 -0.154 0.000 2.848 196 L HA 0.067 4.407 4.340 -0.000 0.000 0.240 196 L C 1.704 178.567 176.870 -0.011 0.000 1.232 196 L CA -0.023 54.801 54.840 -0.026 0.000 1.031 196 L CB -0.116 41.891 42.059 -0.086 0.000 1.338 196 L HN 0.212 nan 8.230 nan 0.000 0.509 197 K N -1.983 118.400 120.400 -0.027 0.000 2.400 197 K HA 0.012 4.332 4.320 -0.000 0.000 0.194 197 K C 1.020 177.573 176.600 -0.078 0.000 1.033 197 K CA 0.680 56.911 56.287 -0.093 0.000 1.021 197 K CB 0.113 32.495 32.500 -0.197 0.000 0.808 197 K HN 0.348 nan 8.250 nan 0.000 0.505 198 H N 1.086 120.185 119.070 0.049 0.000 2.487 198 H HA 0.209 4.765 4.556 -0.000 0.000 0.290 198 H C -0.385 175.008 175.328 0.108 0.000 1.081 198 H CA -0.344 55.745 56.048 0.068 0.000 1.116 198 H CB 0.592 30.391 29.762 0.062 0.000 1.560 198 H HN -0.067 nan 8.280 nan 0.000 0.548 199 V N 2.006 122.056 119.914 0.228 0.000 2.614 199 V HA 0.090 4.209 4.120 -0.000 0.000 0.291 199 V C 0.497 176.754 176.094 0.272 0.000 1.049 199 V CA 0.140 62.600 62.300 0.268 0.000 1.038 199 V CB 1.224 33.210 31.823 0.272 0.000 0.980 199 V HN 0.206 nan 8.190 nan 0.000 0.481 200 K N 2.390 122.956 120.400 0.277 0.000 2.427 200 K HA 0.376 4.695 4.320 -0.000 0.000 0.252 200 K C -0.633 176.094 176.600 0.211 0.000 0.931 200 K CA -0.784 55.632 56.287 0.216 0.000 0.793 200 K CB 2.098 34.673 32.500 0.125 0.000 1.211 200 K HN 0.851 nan 8.250 nan 0.000 0.426 201 H N 4.169 123.193 119.070 -0.077 0.000 2.955 201 H HA 0.047 4.603 4.556 -0.000 0.000 0.290 201 H C 0.989 176.134 175.328 -0.305 0.000 1.047 201 H CA -0.209 55.544 56.048 -0.493 0.000 1.484 201 H CB 0.635 29.899 29.762 -0.831 0.000 1.501 201 H HN 0.540 nan 8.280 nan 0.000 0.521 202 M N 4.470 124.061 119.600 -0.015 0.000 2.159 202 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 202 M C 1.167 177.299 176.300 -0.279 0.000 1.063 202 M CA 1.030 56.251 55.300 -0.132 0.000 1.110 202 M CB 0.061 32.593 32.600 -0.114 0.000 1.374 202 M HN 0.742 nan 8.290 nan 0.000 0.411 203 L N 0.910 121.851 121.223 -0.470 0.000 3.634 203 L HA -0.254 4.086 4.340 -0.000 0.000 0.423 203 L C -0.244 176.469 176.870 -0.261 0.000 1.253 203 L CA -0.127 54.404 54.840 -0.516 0.000 0.885 203 L CB -1.452 40.284 42.059 -0.537 0.000 1.789 203 L HN 0.335 nan 8.230 nan 0.000 0.904 204 L N -1.750 119.357 121.223 -0.194 0.000 2.931 204 L HA 0.537 4.877 4.340 -0.000 0.000 0.237 204 L C 0.697 177.492 176.870 -0.125 0.000 1.986 204 L CA -1.073 53.677 54.840 -0.150 0.000 2.186 204 L CB 0.304 42.273 42.059 -0.151 0.000 2.326 204 L HN -0.030 nan 8.230 nan 0.000 0.575 205 L N -0.802 120.353 121.223 -0.113 0.000 2.598 205 L HA 0.305 4.645 4.340 -0.000 0.000 0.202 205 L C -0.158 176.647 176.870 -0.108 0.000 1.190 205 L CA -0.168 54.622 54.840 -0.082 0.000 0.869 205 L CB 0.049 42.077 42.059 -0.051 0.000 1.529 205 L HN 0.452 nan 8.230 nan 0.000 0.520 206 T N 0.226 114.754 114.554 -0.043 0.000 3.504 206 T HA 0.204 4.554 4.350 -0.000 0.000 0.286 206 T C -0.278 174.537 174.700 0.192 0.000 1.530 206 T CA -0.493 61.592 62.100 -0.025 0.000 1.652 206 T CB -0.458 68.418 68.868 0.015 0.000 0.895 206 T HN 0.324 nan 8.240 nan 0.000 0.674 207 N N 2.107 120.952 118.700 0.242 0.000 2.819 207 N HA 0.065 4.805 4.740 -0.000 0.000 0.284 207 N C 1.253 177.071 175.510 0.513 0.000 1.196 207 N CA 0.043 53.311 53.050 0.363 0.000 1.114 207 N CB 0.861 39.527 38.487 0.298 0.000 1.437 207 N HN 0.383 nan 8.380 nan 0.000 0.518 208 T N 0.060 114.818 114.554 0.340 0.000 2.777 208 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 208 T C 1.556 176.111 174.700 -0.241 0.000 1.040 208 T CA 0.956 62.961 62.100 -0.159 0.000 1.141 208 T CB -0.209 68.289 68.868 -0.617 0.000 0.868 208 T HN 0.318 nan 8.240 nan 0.000 0.444 209 F N 1.763 121.735 119.950 0.036 0.000 2.065 209 F HA -0.024 4.503 4.527 0.000 0.000 0.298 209 F C 2.752 178.584 175.800 0.054 0.000 1.112 209 F CA 1.398 59.483 58.000 0.143 0.000 1.212 209 F CB -1.012 38.128 39.000 0.234 0.000 0.975 209 F HN 0.248 nan 8.300 nan 0.000 0.476 210 G N -1.053 107.931 108.800 0.307 0.000 2.443 210 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.219 210 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.219 210 G C 1.819 176.506 174.900 -0.355 0.000 1.131 210 G CA 0.709 45.886 45.100 0.127 0.000 0.775 210 G HN 0.483 nan 8.290 nan 0.000 0.547 211 A N 0.917 123.614 122.820 -0.205 0.000 1.898 211 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 211 A C 2.320 179.722 177.584 -0.304 0.000 1.181 211 A CA 1.136 52.930 52.037 -0.404 0.000 0.620 211 A CB -0.287 18.503 19.000 -0.350 0.000 0.819 211 A HN 0.373 nan 8.150 nan 0.000 0.442 212 I N -0.246 120.181 120.570 -0.237 0.000 2.546 212 I HA -0.162 4.008 4.170 -0.000 0.000 0.255 212 I C 1.954 178.041 176.117 -0.049 0.000 1.163 212 I CA 0.763 61.981 61.300 -0.137 0.000 1.457 212 I CB -0.378 37.555 38.000 -0.111 0.000 1.092 212 I HN 0.362 nan 8.210 nan 0.000 0.434 213 N N 0.012 118.690 118.700 -0.035 0.000 2.416 213 N HA -0.142 4.598 4.740 -0.000 0.000 0.177 213 N C 1.827 177.314 175.510 -0.038 0.000 1.036 213 N CA 0.729 53.779 53.050 -0.001 0.000 0.901 213 N CB 0.180 38.693 38.487 0.043 0.000 0.976 213 N HN 0.343 nan 8.380 nan 0.000 0.444 214 Y N 2.151 122.296 120.300 -0.259 0.000 2.153 214 Y HA -0.118 4.432 4.550 -0.000 0.000 0.289 214 Y C 2.278 178.075 175.900 -0.171 0.000 1.127 214 Y CA 1.067 59.006 58.100 -0.268 0.000 1.131 214 Y CB -0.496 37.656 38.460 -0.514 0.000 0.995 214 Y HN -0.267 nan 8.280 nan 0.000 0.505 215 V N 0.864 120.688 119.914 -0.151 0.000 2.282 215 V HA -0.395 3.725 4.120 -0.000 0.000 0.249 215 V C 2.683 178.670 176.094 -0.177 0.000 1.057 215 V CA 2.051 64.208 62.300 -0.237 0.000 1.032 215 V CB -1.706 30.026 31.823 -0.152 0.000 0.645 215 V HN 0.588 nan 8.190 nan 0.000 0.447 216 A N 0.504 123.319 122.820 -0.008 0.000 1.877 216 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 216 A C 2.419 180.030 177.584 0.045 0.000 1.186 216 A CA 2.557 54.669 52.037 0.126 0.000 0.620 216 A CB -0.880 18.168 19.000 0.081 0.000 0.822 216 A HN 0.641 nan 8.150 nan 0.000 0.443 217 T N -4.042 110.477 114.554 -0.058 0.000 3.065 217 T HA 0.203 4.553 4.350 -0.000 0.000 0.252 217 T C 1.256 175.865 174.700 -0.152 0.000 1.099 217 T CA 1.271 63.328 62.100 -0.072 0.000 1.063 217 T CB 0.337 69.176 68.868 -0.048 0.000 0.948 217 T HN 0.451 nan 8.240 nan 0.000 0.506 218 E N -0.338 119.661 120.200 -0.335 0.000 2.441 218 E HA 0.300 4.650 4.350 -0.000 0.000 0.212 218 E C 1.587 177.978 176.600 -0.347 0.000 0.840 218 E CA 0.051 56.209 56.400 -0.404 0.000 1.143 218 E CB 0.607 29.860 29.700 -0.745 0.000 1.153 218 E HN 0.253 nan 8.360 nan 0.000 0.539 219 V N 0.331 120.009 119.914 -0.394 0.000 2.795 219 V HA 0.108 4.228 4.120 -0.000 0.000 0.243 219 V C 0.229 176.288 176.094 -0.058 0.000 1.069 219 V CA 0.625 62.759 62.300 -0.277 0.000 1.089 219 V CB -0.075 31.487 31.823 -0.434 0.000 0.756 219 V HN 0.168 nan 8.190 nan 0.000 0.471 220 F N 2.770 122.741 119.950 0.035 0.000 2.669 220 F HA 0.411 4.938 4.527 -0.000 0.000 0.353 220 F C 0.857 176.640 175.800 -0.028 0.000 1.192 220 F CA -0.335 57.683 58.000 0.030 0.000 1.317 220 F CB -0.642 38.339 39.000 -0.031 0.000 1.652 220 F HN 0.019 nan 8.300 nan 0.000 0.608 221 R N 0.354 120.945 120.500 0.152 0.000 2.686 221 R HA 0.253 4.593 4.340 -0.000 0.000 0.286 221 R C 1.038 177.378 176.300 0.066 0.000 0.969 221 R CA -0.709 55.435 56.100 0.074 0.000 0.898 221 R CB 1.530 31.855 30.300 0.041 0.000 1.183 221 R HN 0.432 nan 8.270 nan 0.000 0.456 222 E N 0.803 121.020 120.200 0.028 0.000 2.472 222 E HA -0.157 4.193 4.350 -0.000 0.000 0.200 222 E C 0.238 176.866 176.600 0.046 0.000 1.046 222 E CA 1.086 57.497 56.400 0.019 0.000 0.871 222 E CB 0.142 29.840 29.700 -0.003 0.000 0.806 222 E HN 0.540 nan 8.360 nan 0.000 0.533 223 E N 0.650 120.882 120.200 0.054 0.000 2.107 223 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 223 E C 1.081 177.736 176.600 0.091 0.000 0.982 223 E CA 0.713 57.149 56.400 0.060 0.000 0.809 223 E CB 0.054 29.783 29.700 0.048 0.000 0.756 223 E HN 0.208 nan 8.360 nan 0.000 0.459 224 L N -0.437 120.859 121.223 0.123 0.000 2.645 224 L HA 0.294 4.634 4.340 -0.000 0.000 0.234 224 L C 0.942 177.986 176.870 0.291 0.000 1.165 224 L CA 0.595 55.545 54.840 0.183 0.000 0.944 224 L CB -0.068 42.097 42.059 0.177 0.000 1.149 224 L HN 0.220 nan 8.230 nan 0.000 0.446 225 G N -0.568 108.348 108.800 0.194 0.000 2.204 225 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.244 225 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.244 225 G C 0.262 175.164 174.900 0.003 0.000 1.062 225 G CA -0.081 45.119 45.100 0.167 0.000 0.798 225 G HN 0.591 nan 8.290 nan 0.000 0.496 226 A N 0.378 123.136 122.820 -0.103 0.000 2.276 226 A HA 0.750 5.070 4.320 -0.000 0.000 0.300 226 A C 0.780 178.239 177.584 -0.208 0.000 1.235 226 A CA -0.438 51.393 52.037 -0.345 0.000 0.867 226 A CB 0.366 19.240 19.000 -0.211 0.000 1.137 226 A HN 0.494 nan 8.150 nan 0.000 0.527 227 R N 3.810 124.165 120.500 -0.241 0.000 2.288 227 R HA 0.175 4.515 4.340 -0.000 0.000 0.330 227 R C -1.821 174.382 176.300 -0.161 0.000 1.069 227 R CA -1.351 54.655 56.100 -0.157 0.000 0.941 227 R CB 0.394 30.608 30.300 -0.144 0.000 0.998 227 R HN 0.512 nan 8.270 nan 0.000 0.452 228 P HA -0.303 nan 4.420 nan 0.000 0.217 228 P C 0.773 177.998 177.300 -0.124 0.000 1.162 228 P CA 1.567 64.600 63.100 -0.112 0.000 0.901 228 P CB 0.153 31.807 31.700 -0.077 0.000 0.793 229 D N -0.126 120.209 120.400 -0.109 0.000 2.144 229 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 229 D C 0.836 177.055 176.300 -0.135 0.000 0.984 229 D CA 0.721 54.657 54.000 -0.106 0.000 0.834 229 D CB -1.255 39.495 40.800 -0.083 0.000 0.955 229 D HN 0.121 nan 8.370 nan 0.000 0.465 230 A N 1.214 123.936 122.820 -0.163 0.000 2.531 230 A HA 0.311 4.631 4.320 -0.000 0.000 0.236 230 A C 0.692 178.135 177.584 -0.236 0.000 1.062 230 A CA 0.336 52.252 52.037 -0.201 0.000 0.760 230 A CB -0.227 18.632 19.000 -0.235 0.000 0.995 230 A HN 0.356 nan 8.150 nan 0.000 0.501 231 T N 1.431 115.850 114.554 -0.224 0.000 2.743 231 T HA 0.398 4.748 4.350 -0.000 0.000 0.290 231 T C -0.000 174.526 174.700 -0.289 0.000 0.908 231 T CA -0.648 61.316 62.100 -0.227 0.000 1.092 231 T CB -0.281 68.490 68.868 -0.161 0.000 0.882 231 T HN 0.531 nan 8.240 nan 0.000 0.531 232 K N 2.357 122.514 120.400 -0.406 0.000 2.518 232 K HA 0.420 4.740 4.320 -0.000 0.000 0.276 232 K C -0.066 176.367 176.600 -0.278 0.000 0.974 232 K CA -0.130 55.815 56.287 -0.571 0.000 0.986 232 K CB 0.406 32.181 32.500 -1.208 0.000 0.901 232 K HN 0.539 nan 8.250 nan 0.000 0.497 233 V N 1.967 121.833 119.914 -0.081 0.000 3.181 233 V HA 0.613 4.733 4.120 -0.000 0.000 0.308 233 V C -1.589 174.621 176.094 0.194 0.000 1.214 233 V CA -1.074 61.264 62.300 0.064 0.000 1.053 233 V CB 2.116 33.968 31.823 0.048 0.000 1.069 233 V HN 0.571 nan 8.190 nan 0.000 0.441 234 L N 2.601 123.937 121.223 0.187 0.000 2.710 234 L HA 0.569 4.908 4.340 -0.000 0.000 0.262 234 L C -1.698 175.274 176.870 0.170 0.000 0.940 234 L CA -0.029 54.904 54.840 0.154 0.000 0.944 234 L CB 1.597 43.773 42.059 0.195 0.000 1.348 234 L HN 0.468 nan 8.230 nan 0.000 0.425 235 I N 6.304 126.925 120.570 0.085 0.000 2.297 235 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 235 I C 0.082 176.354 176.117 0.257 0.000 1.033 235 I CA -0.219 61.205 61.300 0.207 0.000 1.253 235 I CB 1.101 39.233 38.000 0.219 0.000 1.396 235 I HN 0.565 nan 8.210 nan 0.000 0.476 236 I N 7.449 128.154 120.570 0.226 0.000 2.312 236 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 236 I C 0.161 176.411 176.117 0.221 0.000 1.031 236 I CA -0.214 61.184 61.300 0.163 0.000 1.293 236 I CB 0.685 38.711 38.000 0.043 0.000 1.403 236 I HN 0.337 nan 8.210 nan 0.000 0.484 237 I N 5.426 126.180 120.570 0.306 0.000 2.404 237 I HA 0.524 4.694 4.170 -0.000 0.000 0.293 237 I C 0.034 176.355 176.117 0.341 0.000 0.992 237 I CA -0.336 61.137 61.300 0.289 0.000 1.149 237 I CB 1.958 40.159 38.000 0.336 0.000 1.315 237 I HN 0.481 nan 8.210 nan 0.000 0.446 238 T N 2.464 117.179 114.554 0.269 0.000 2.889 238 T HA 0.248 4.598 4.350 -0.000 0.000 0.315 238 T C -1.046 173.922 174.700 0.447 0.000 1.291 238 T CA -0.604 61.720 62.100 0.375 0.000 1.028 238 T CB 1.550 70.668 68.868 0.417 0.000 1.235 238 T HN 0.791 nan 8.240 nan 0.000 0.491 239 D N 1.133 121.815 120.400 0.469 0.000 2.593 239 D HA 0.409 5.049 4.640 -0.000 0.000 0.241 239 D C 0.477 176.978 176.300 0.335 0.000 1.257 239 D CA -0.272 54.041 54.000 0.522 0.000 0.828 239 D CB 0.273 41.348 40.800 0.458 0.000 1.049 239 D HN 0.787 nan 8.370 nan 0.000 0.490 240 G N -0.572 108.399 108.800 0.284 0.000 2.677 240 G HA2 0.382 4.342 3.960 -0.000 0.000 0.291 240 G HA3 0.382 4.342 3.960 -0.000 0.000 0.291 240 G C -0.889 174.035 174.900 0.040 0.000 1.435 240 G CA -0.836 44.194 45.100 -0.117 0.000 0.826 240 G HN 0.011 nan 8.290 nan 0.000 0.491 241 E N -0.407 119.739 120.200 -0.090 0.000 2.416 241 E HA 0.462 4.811 4.350 -0.000 0.000 0.254 241 E C 0.813 177.523 176.600 0.185 0.000 1.241 241 E CA -0.043 56.440 56.400 0.139 0.000 0.969 241 E CB 0.882 30.624 29.700 0.069 0.000 0.999 241 E HN 0.670 nan 8.360 nan 0.000 0.481 242 A N 0.278 123.266 122.820 0.280 0.000 2.327 242 A HA 0.195 4.515 4.320 -0.000 0.000 0.255 242 A C 0.664 178.387 177.584 0.231 0.000 1.099 242 A CA -0.131 52.083 52.037 0.295 0.000 0.801 242 A CB 0.319 19.599 19.000 0.467 0.000 1.062 242 A HN 0.670 nan 8.150 nan 0.000 0.496 243 T N -0.981 113.709 114.554 0.226 0.000 3.003 243 T HA 0.210 4.560 4.350 -0.000 0.000 0.261 243 T C -0.091 174.709 174.700 0.166 0.000 1.003 243 T CA 0.368 62.560 62.100 0.153 0.000 0.917 243 T CB -0.229 68.697 68.868 0.096 0.000 1.084 243 T HN 0.840 nan 8.240 nan 0.000 0.522 244 D N 0.989 121.543 120.400 0.258 0.000 2.585 244 D HA 0.668 5.308 4.640 -0.000 0.000 0.254 244 D C -0.457 175.964 176.300 0.200 0.000 1.067 244 D CA -0.786 53.343 54.000 0.215 0.000 1.090 244 D CB 1.301 42.238 40.800 0.228 0.000 1.408 244 D HN 0.074 nan 8.370 nan 0.000 0.554 245 S N -2.175 113.478 115.700 -0.078 0.000 2.971 245 S HA 0.965 5.435 4.470 -0.000 0.000 0.320 245 S C 0.501 174.605 174.600 -0.827 0.000 1.111 245 S CA -0.333 57.545 58.200 -0.536 0.000 0.870 245 S CB 1.163 64.197 63.200 -0.277 0.000 1.331 245 S HN 1.295 nan 8.310 nan 0.000 0.635 246 G N 1.079 109.370 108.800 -0.848 0.000 2.456 246 G HA2 0.066 4.025 3.960 -0.000 0.000 0.204 246 G HA3 0.066 4.025 3.960 -0.000 0.000 0.204 246 G C -1.473 173.168 174.900 -0.432 0.000 1.193 246 G CA -0.230 44.569 45.100 -0.502 0.000 1.220 246 G HN 1.398 nan 8.290 nan 0.000 0.565 247 N N -0.717 117.942 118.700 -0.068 0.000 2.927 247 N HA 0.520 5.260 4.740 -0.000 0.000 0.248 247 N C -0.388 175.322 175.510 0.333 0.000 1.443 247 N CA -0.374 52.799 53.050 0.205 0.000 0.870 247 N CB 1.948 40.485 38.487 0.082 0.000 1.444 247 N HN 1.396 nan 8.380 nan 0.000 0.519 248 I N -2.548 118.190 120.570 0.280 0.000 2.998 248 I HA 0.414 4.584 4.170 -0.000 0.000 0.338 248 I C -0.818 175.363 176.117 0.106 0.000 1.413 248 I CA -0.534 60.887 61.300 0.202 0.000 0.880 248 I CB 0.289 38.412 38.000 0.205 0.000 2.051 248 I HN 0.218 nan 8.210 nan 0.000 0.561 249 D N 2.515 122.964 120.400 0.082 0.000 2.277 249 D HA 0.031 4.670 4.640 -0.000 0.000 0.208 249 D C 2.253 178.570 176.300 0.028 0.000 0.962 249 D CA 1.240 55.265 54.000 0.042 0.000 0.865 249 D CB 0.458 41.277 40.800 0.031 0.000 0.939 249 D HN 0.628 nan 8.370 nan 0.000 0.510 250 A N 0.179 123.022 122.820 0.037 0.000 2.168 250 A HA 0.253 4.573 4.320 -0.000 0.000 0.215 250 A C 1.746 179.344 177.584 0.024 0.000 1.152 250 A CA 1.149 53.201 52.037 0.025 0.000 0.716 250 A CB -0.052 18.965 19.000 0.029 0.000 0.794 250 A HN 0.159 nan 8.150 nan 0.000 0.465 251 A N -1.167 121.672 122.820 0.031 0.000 2.637 251 A HA 0.456 4.776 4.320 -0.000 0.000 0.293 251 A C 1.383 178.964 177.584 -0.005 0.000 1.216 251 A CA 0.247 52.301 52.037 0.028 0.000 0.956 251 A CB -0.106 18.926 19.000 0.055 0.000 1.174 251 A HN 0.242 nan 8.150 nan 0.000 0.525 252 K N 1.731 122.120 120.400 -0.018 0.000 2.002 252 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 252 K C 0.911 177.468 176.600 -0.072 0.000 1.048 252 K CA 1.924 58.186 56.287 -0.041 0.000 0.930 252 K CB -0.060 32.419 32.500 -0.036 0.000 0.714 252 K HN 0.572 nan 8.250 nan 0.000 0.438 253 D N -0.005 120.348 120.400 -0.078 0.000 2.395 253 D HA -0.010 4.630 4.640 -0.000 0.000 0.250 253 D C -0.106 176.110 176.300 -0.139 0.000 1.203 253 D CA 0.210 54.147 54.000 -0.106 0.000 0.872 253 D CB -0.576 40.161 40.800 -0.105 0.000 0.941 253 D HN 0.207 nan 8.370 nan 0.000 0.504 254 I N 0.127 120.623 120.570 -0.124 0.000 2.530 254 I HA 0.287 4.457 4.170 -0.000 0.000 0.297 254 I C 0.231 176.284 176.117 -0.106 0.000 1.011 254 I CA -1.273 59.947 61.300 -0.133 0.000 1.107 254 I CB 2.362 40.321 38.000 -0.068 0.000 1.285 254 I HN -0.250 nan 8.210 nan 0.000 0.436 255 I N 5.837 126.359 120.570 -0.080 0.000 2.311 255 I HA 0.168 4.338 4.170 -0.000 0.000 0.297 255 I C 0.000 176.129 176.117 0.021 0.000 1.131 255 I CA -0.153 61.107 61.300 -0.066 0.000 1.289 255 I CB -0.251 37.781 38.000 0.054 0.000 1.446 255 I HN 0.417 nan 8.210 nan 0.000 0.524 256 R N 5.265 125.719 120.500 -0.078 0.000 2.297 256 R HA 0.535 4.875 4.340 -0.000 0.000 0.308 256 R C -1.202 175.129 176.300 0.052 0.000 1.029 256 R CA -0.278 55.847 56.100 0.041 0.000 0.929 256 R CB 0.899 31.210 30.300 0.018 0.000 1.046 256 R HN 0.328 nan 8.270 nan 0.000 0.461 257 Y N 1.679 122.083 120.300 0.174 0.000 2.549 257 Y HA 0.600 5.150 4.550 -0.000 0.000 0.339 257 Y C -0.064 175.929 175.900 0.154 0.000 1.053 257 Y CA -0.958 57.276 58.100 0.223 0.000 1.105 257 Y CB 1.796 40.384 38.460 0.214 0.000 1.258 257 Y HN 0.418 nan 8.280 nan 0.000 0.478 258 I N 2.604 123.357 120.570 0.305 0.000 2.894 258 I HA 0.570 4.740 4.170 -0.000 0.000 0.302 258 I C -1.754 174.440 176.117 0.127 0.000 1.188 258 I CA -0.895 60.517 61.300 0.188 0.000 1.014 258 I CB 1.976 40.066 38.000 0.150 0.000 1.242 258 I HN 0.531 nan 8.210 nan 0.000 0.430 259 I N 6.029 126.637 120.570 0.063 0.000 2.476 259 I HA 0.359 4.528 4.170 -0.000 0.000 0.281 259 I C 0.210 176.232 176.117 -0.157 0.000 1.040 259 I CA -0.541 60.740 61.300 -0.033 0.000 1.094 259 I CB 1.682 39.670 38.000 -0.021 0.000 1.219 259 I HN 0.631 nan 8.210 nan 0.000 0.450 260 G N 7.352 115.935 108.800 -0.362 0.000 2.355 260 G HA2 0.646 4.605 3.960 -0.000 0.000 0.276 260 G HA3 0.646 4.605 3.960 -0.000 0.000 0.276 260 G C -0.438 174.262 174.900 -0.333 0.000 1.198 260 G CA -0.267 44.365 45.100 -0.781 0.000 0.876 260 G HN 0.538 nan 8.290 nan 0.000 0.478 261 I N 2.662 123.210 120.570 -0.038 0.000 2.382 261 I HA 0.419 4.589 4.170 -0.000 0.000 0.286 261 I C 1.072 177.143 176.117 -0.076 0.000 1.002 261 I CA -0.539 60.640 61.300 -0.202 0.000 1.135 261 I CB 1.258 38.866 38.000 -0.653 0.000 1.288 261 I HN 0.832 nan 8.210 nan 0.000 0.448 262 G N 6.148 114.906 108.800 -0.070 0.000 3.136 262 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.871 262 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.871 262 G C 0.960 175.912 174.900 0.087 0.000 1.511 262 G CA 0.183 45.289 45.100 0.011 0.000 1.071 262 G HN 0.959 nan 8.290 nan 0.000 0.557 263 K N -1.160 119.263 120.400 0.038 0.000 3.187 263 K HA -0.372 3.948 4.320 -0.000 0.000 0.293 263 K C 0.886 177.427 176.600 -0.097 0.000 1.117 263 K CA 2.978 59.233 56.287 -0.054 0.000 0.922 263 K CB -1.466 30.953 32.500 -0.136 0.000 1.307 263 K HN 1.037 nan 8.250 nan 0.000 0.411 264 H N -2.339 116.711 119.070 -0.033 0.000 2.767 264 H HA 0.313 4.869 4.556 -0.000 0.000 0.260 264 H C -0.337 174.697 175.328 -0.491 0.000 1.172 264 H CA -0.374 55.523 56.048 -0.251 0.000 1.048 264 H CB 0.400 29.965 29.762 -0.328 0.000 1.697 264 H HN 0.076 nan 8.280 nan 0.000 0.606 265 F N 0.247 120.275 119.950 0.130 0.000 2.671 265 F HA 0.144 4.671 4.527 -0.000 0.000 0.384 265 F C 1.381 177.212 175.800 0.052 0.000 1.351 265 F CA -0.155 57.893 58.000 0.080 0.000 1.151 265 F CB 0.682 39.719 39.000 0.061 0.000 1.147 265 F HN 0.092 nan 8.300 nan 0.000 0.513 266 Q N 0.359 120.265 119.800 0.176 0.000 2.137 266 Q HA -0.031 4.309 4.340 -0.000 0.000 0.198 266 Q C 1.142 177.202 176.000 0.100 0.000 0.960 266 Q CA 1.302 57.174 55.803 0.116 0.000 0.847 266 Q CB 0.308 29.093 28.738 0.079 0.000 0.915 266 Q HN 0.391 nan 8.270 nan 0.000 0.448 267 T N -2.291 112.321 114.554 0.096 0.000 2.899 267 T HA 0.245 4.595 4.350 -0.000 0.000 0.284 267 T C 0.501 175.250 174.700 0.082 0.000 1.004 267 T CA -0.721 61.423 62.100 0.073 0.000 1.043 267 T CB 1.385 70.284 68.868 0.053 0.000 1.013 267 T HN 0.100 nan 8.240 nan 0.000 0.518 268 K N 0.228 120.661 120.400 0.055 0.000 2.366 268 K HA -0.018 4.302 4.320 -0.000 0.000 0.198 268 K C 2.046 178.657 176.600 0.019 0.000 1.044 268 K CA 0.761 57.072 56.287 0.039 0.000 0.973 268 K CB 0.055 32.572 32.500 0.028 0.000 0.767 268 K HN 0.841 nan 8.250 nan 0.000 0.475 269 E N 1.021 121.238 120.200 0.027 0.000 2.158 269 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 269 E C 1.800 178.418 176.600 0.030 0.000 0.982 269 E CA 1.301 57.710 56.400 0.016 0.000 0.823 269 E CB 0.215 29.925 29.700 0.017 0.000 0.766 269 E HN 0.218 nan 8.360 nan 0.000 0.468 270 S N -0.334 115.407 115.700 0.068 0.000 2.425 270 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 270 S C 1.972 176.709 174.600 0.229 0.000 1.024 270 S CA 0.416 58.688 58.200 0.118 0.000 0.951 270 S CB -0.115 63.136 63.200 0.084 0.000 0.796 270 S HN 0.262 nan 8.310 nan 0.000 0.498 271 Q N 0.916 120.828 119.800 0.187 0.000 2.119 271 Q HA -0.033 4.307 4.340 -0.000 0.000 0.201 271 Q C 1.939 177.877 176.000 -0.103 0.000 0.972 271 Q CA 1.475 57.353 55.803 0.124 0.000 0.847 271 Q CB -0.195 28.585 28.738 0.071 0.000 0.903 271 Q HN 0.661 nan 8.270 nan 0.000 0.433 272 E N -0.403 119.671 120.200 -0.211 0.000 2.478 272 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 272 E C 1.710 178.167 176.600 -0.239 0.000 1.046 272 E CA 1.213 57.324 56.400 -0.482 0.000 0.870 272 E CB 0.233 29.750 29.700 -0.305 0.000 0.818 272 E HN 0.455 nan 8.360 nan 0.000 0.527 273 T N -1.190 113.338 114.554 -0.043 0.000 2.812 273 T HA -0.106 4.243 4.350 -0.000 0.000 0.264 273 T C 1.908 176.619 174.700 0.017 0.000 1.042 273 T CA 0.522 62.630 62.100 0.014 0.000 1.140 273 T CB -0.380 68.566 68.868 0.131 0.000 0.870 273 T HN 0.101 nan 8.240 nan 0.000 0.445 274 L N 0.712 122.026 121.223 0.152 0.000 2.089 274 L HA -0.223 4.117 4.340 -0.000 0.000 0.213 274 L C 2.855 179.860 176.870 0.225 0.000 1.079 274 L CA 2.030 57.030 54.840 0.267 0.000 0.758 274 L CB -1.045 41.118 42.059 0.174 0.000 0.891 274 L HN 0.467 nan 8.230 nan 0.000 0.433 275 H N 0.556 119.632 119.070 0.010 0.000 2.289 275 H HA -0.261 4.295 4.556 -0.000 0.000 0.294 275 H C 2.332 177.599 175.328 -0.102 0.000 1.095 275 H CA 1.712 57.746 56.048 -0.024 0.000 1.256 275 H CB -0.172 29.577 29.762 -0.021 0.000 1.359 275 H HN 0.442 nan 8.280 nan 0.000 0.487 276 K N 0.852 121.188 120.400 -0.106 0.000 2.228 276 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 276 K C 1.409 177.814 176.600 -0.326 0.000 1.045 276 K CA 2.060 58.177 56.287 -0.284 0.000 0.931 276 K CB -0.354 31.876 32.500 -0.450 0.000 0.727 276 K HN 0.211 nan 8.250 nan 0.000 0.458 277 F N 1.627 121.541 119.950 -0.060 0.000 2.416 277 F HA 0.238 4.765 4.527 -0.000 0.000 0.296 277 F C 1.769 177.526 175.800 -0.071 0.000 1.099 277 F CA 0.022 57.955 58.000 -0.111 0.000 1.427 277 F CB -0.457 38.453 39.000 -0.149 0.000 1.079 277 F HN 0.093 nan 8.300 nan 0.000 0.536 278 A N -0.327 122.559 122.820 0.111 0.000 2.262 278 A HA 0.477 4.796 4.320 -0.000 0.000 0.273 278 A C 0.495 178.004 177.584 -0.126 0.000 1.202 278 A CA -0.207 51.841 52.037 0.018 0.000 0.811 278 A CB -0.162 18.860 19.000 0.037 0.000 1.159 278 A HN 0.093 nan 8.150 nan 0.000 0.505 279 S N -0.390 115.123 115.700 -0.312 0.000 2.509 279 S HA 0.394 4.864 4.470 -0.000 0.000 0.297 279 S C -0.351 173.929 174.600 -0.533 0.000 1.118 279 S CA -0.617 57.253 58.200 -0.550 0.000 1.074 279 S CB 0.912 63.510 63.200 -1.003 0.000 1.038 279 S HN 0.525 nan 8.310 nan 0.000 0.498 280 K N 3.206 123.390 120.400 -0.359 0.000 2.270 280 K HA 0.299 4.619 4.320 -0.000 0.000 0.276 280 K C -2.239 174.275 176.600 -0.143 0.000 1.023 280 K CA -1.322 54.847 56.287 -0.197 0.000 0.955 280 K CB 0.099 32.519 32.500 -0.132 0.000 0.975 280 K HN 0.379 nan 8.250 nan 0.000 0.471 281 P HA 0.084 nan 4.420 nan 0.000 0.287 281 P C 0.023 177.348 177.300 0.043 0.000 1.281 281 P CA -0.195 62.917 63.100 0.020 0.000 0.781 281 P CB 1.583 33.304 31.700 0.034 0.000 0.903 282 A N 3.577 126.327 122.820 -0.117 0.000 2.023 282 A HA -0.267 4.053 4.320 -0.000 0.000 0.223 282 A C 2.470 179.971 177.584 -0.139 0.000 1.180 282 A CA 2.420 54.296 52.037 -0.267 0.000 0.659 282 A CB -1.443 17.031 19.000 -0.877 0.000 0.817 282 A HN 0.597 nan 8.150 nan 0.000 0.466 283 S N -1.090 114.563 115.700 -0.079 0.000 2.392 283 S HA -0.254 4.215 4.470 -0.000 0.000 0.232 283 S C 2.003 176.575 174.600 -0.047 0.000 1.041 283 S CA 2.127 60.303 58.200 -0.040 0.000 1.026 283 S CB -0.224 62.965 63.200 -0.019 0.000 0.845 283 S HN 0.745 nan 8.310 nan 0.000 0.465 284 E N -0.390 119.771 120.200 -0.066 0.000 2.127 284 E HA 0.143 4.493 4.350 -0.000 0.000 0.191 284 E C 1.085 177.431 176.600 -0.423 0.000 0.964 284 E CA 0.842 57.075 56.400 -0.278 0.000 0.832 284 E CB -0.246 29.164 29.700 -0.483 0.000 0.790 284 E HN 0.599 nan 8.360 nan 0.000 0.465 285 F N 0.110 119.974 119.950 -0.145 0.000 2.773 285 F HA 0.265 4.792 4.527 0.000 0.000 0.304 285 F C -0.116 175.658 175.800 -0.043 0.000 1.129 285 F CA -0.139 57.726 58.000 -0.225 0.000 1.378 285 F CB 0.554 39.281 39.000 -0.455 0.000 1.095 285 F HN -0.215 nan 8.300 nan 0.000 0.565 286 V N 0.869 120.839 119.914 0.095 0.000 2.483 286 V HA 0.376 4.496 4.120 -0.000 0.000 0.297 286 V C -0.391 175.743 176.094 0.066 0.000 1.027 286 V CA -1.218 61.139 62.300 0.095 0.000 0.855 286 V CB 1.991 33.862 31.823 0.081 0.000 0.995 286 V HN 0.017 nan 8.190 nan 0.000 0.424 287 K N 5.208 125.637 120.400 0.049 0.000 2.463 287 K HA 0.651 4.971 4.320 -0.000 0.000 0.255 287 K C -1.006 175.555 176.600 -0.065 0.000 0.942 287 K CA -0.622 55.668 56.287 0.006 0.000 0.814 287 K CB 2.464 34.977 32.500 0.020 0.000 1.122 287 K HN 0.754 nan 8.250 nan 0.000 0.425 288 I N 1.042 121.571 120.570 -0.068 0.000 2.330 288 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 288 I C -0.910 175.159 176.117 -0.080 0.000 1.001 288 I CA -0.670 60.559 61.300 -0.119 0.000 1.193 288 I CB 0.677 38.626 38.000 -0.085 0.000 1.345 288 I HN 0.357 nan 8.210 nan 0.000 0.461 289 L N 5.580 126.731 121.223 -0.120 0.000 2.289 289 L HA 0.358 4.698 4.340 -0.000 0.000 0.285 289 L C 0.972 177.788 176.870 -0.091 0.000 1.049 289 L CA -0.217 54.554 54.840 -0.115 0.000 0.804 289 L CB 1.377 43.324 42.059 -0.187 0.000 1.195 289 L HN 0.684 nan 8.230 nan 0.000 0.428 290 D N 0.834 121.205 120.400 -0.048 0.000 2.097 290 D HA -0.112 4.528 4.640 -0.000 0.000 0.195 290 D C 0.654 176.936 176.300 -0.030 0.000 0.989 290 D CA 1.532 55.522 54.000 -0.016 0.000 0.827 290 D CB 0.418 41.219 40.800 0.002 0.000 0.966 290 D HN 0.684 nan 8.370 nan 0.000 0.456 291 T N -4.016 110.511 114.554 -0.047 0.000 2.888 291 T HA 0.335 4.684 4.350 -0.000 0.000 0.288 291 T C 0.558 175.205 174.700 -0.089 0.000 1.063 291 T CA -0.766 61.330 62.100 -0.007 0.000 1.010 291 T CB 0.526 69.432 68.868 0.062 0.000 1.214 291 T HN -0.081 nan 8.240 nan 0.000 0.533 292 F N 0.472 120.421 119.950 -0.002 0.000 2.367 292 F HA 0.181 4.708 4.527 -0.000 0.000 0.298 292 F C 2.211 177.993 175.800 -0.030 0.000 1.094 292 F CA 0.506 58.494 58.000 -0.020 0.000 1.409 292 F CB -0.383 38.614 39.000 -0.006 0.000 1.064 292 F HN 0.586 nan 8.300 nan 0.000 0.528 293 E N -0.089 120.203 120.200 0.153 0.000 2.516 293 E HA -0.128 4.222 4.350 -0.000 0.000 0.199 293 E C 1.395 178.021 176.600 0.043 0.000 1.069 293 E CA 0.476 56.927 56.400 0.086 0.000 0.876 293 E CB -0.151 29.591 29.700 0.071 0.000 0.843 293 E HN 0.193 nan 8.360 nan 0.000 0.530 294 K N 0.223 120.628 120.400 0.009 0.000 2.446 294 K HA 0.177 4.496 4.320 -0.000 0.000 0.203 294 K C 0.693 177.268 176.600 -0.041 0.000 1.027 294 K CA -0.044 56.235 56.287 -0.014 0.000 1.166 294 K CB 0.270 32.749 32.500 -0.035 0.000 0.869 294 K HN 0.110 nan 8.250 nan 0.000 0.504 295 L N -0.012 121.181 121.223 -0.049 0.000 2.567 295 L HA 0.069 4.408 4.340 -0.000 0.000 0.225 295 L C 1.739 178.657 176.870 0.080 0.000 1.119 295 L CA 0.529 55.300 54.840 -0.115 0.000 0.871 295 L CB 0.163 42.096 42.059 -0.210 0.000 1.036 295 L HN 0.041 nan 8.230 nan 0.000 0.459 296 K N -0.298 120.163 120.400 0.103 0.000 2.137 296 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 296 K C 1.266 177.999 176.600 0.222 0.000 1.052 296 K CA 0.898 57.296 56.287 0.184 0.000 0.961 296 K CB 0.175 32.746 32.500 0.118 0.000 0.741 296 K HN 0.157 nan 8.250 nan 0.000 0.452 297 D N 1.250 121.722 120.400 0.121 0.000 2.117 297 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 297 D C 1.690 178.043 176.300 0.087 0.000 0.982 297 D CA 0.742 54.790 54.000 0.081 0.000 0.828 297 D CB -0.002 40.821 40.800 0.038 0.000 0.967 297 D HN 0.040 nan 8.370 nan 0.000 0.464 298 L N -0.299 120.982 121.223 0.097 0.000 2.291 298 L HA -0.058 4.282 4.340 -0.000 0.000 0.214 298 L C 1.892 178.902 176.870 0.233 0.000 1.120 298 L CA 0.538 55.443 54.840 0.108 0.000 0.799 298 L CB -0.046 42.036 42.059 0.039 0.000 0.925 298 L HN -0.066 nan 8.230 nan 0.000 0.446 299 F N 0.980 121.017 119.950 0.146 0.000 2.009 299 F HA -0.243 4.284 4.527 -0.000 0.000 0.293 299 F C 2.705 178.545 175.800 0.067 0.000 1.156 299 F CA 2.253 60.348 58.000 0.158 0.000 1.168 299 F CB -1.140 37.948 39.000 0.146 0.000 0.981 299 F HN 0.221 nan 8.300 nan 0.000 0.475 300 T N -1.825 112.605 114.554 -0.207 0.000 2.869 300 T HA -0.232 4.118 4.350 -0.000 0.000 0.270 300 T C 1.738 176.325 174.700 -0.187 0.000 1.082 300 T CA 1.719 63.618 62.100 -0.335 0.000 1.123 300 T CB -0.812 67.973 68.868 -0.138 0.000 0.856 300 T HN 0.552 nan 8.240 nan 0.000 0.499 301 E N 0.668 120.823 120.200 -0.075 0.000 2.110 301 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 301 E C 2.001 178.562 176.600 -0.065 0.000 0.988 301 E CA 0.920 57.293 56.400 -0.045 0.000 0.804 301 E CB -0.226 29.474 29.700 0.000 0.000 0.745 301 E HN 0.534 nan 8.360 nan 0.000 0.458 302 L N 0.526 121.704 121.223 -0.075 0.000 2.478 302 L HA -0.106 4.234 4.340 -0.000 0.000 0.223 302 L C 2.166 178.944 176.870 -0.152 0.000 1.140 302 L CA 0.527 55.320 54.840 -0.078 0.000 0.842 302 L CB -0.022 42.032 42.059 -0.008 0.000 0.953 302 L HN 0.105 nan 8.230 nan 0.000 0.452 303 Q N 0.049 119.700 119.800 -0.249 0.000 2.245 303 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 303 Q C 1.164 177.075 176.000 -0.148 0.000 0.955 303 Q CA 0.793 56.444 55.803 -0.253 0.000 0.870 303 Q CB 0.236 28.755 28.738 -0.365 0.000 0.945 303 Q HN 0.421 nan 8.270 nan 0.000 0.461 304 K N 0.595 120.924 120.400 -0.118 0.000 2.469 304 K HA 0.145 4.465 4.320 -0.000 0.000 0.201 304 K C -0.404 176.161 176.600 -0.058 0.000 1.028 304 K CA 0.187 56.428 56.287 -0.077 0.000 1.170 304 K CB 0.405 32.867 32.500 -0.064 0.000 0.874 304 K HN -0.055 nan 8.250 nan 0.000 0.507 305 K N 1.397 121.760 120.400 -0.063 0.000 2.345 305 K HA 0.282 4.602 4.320 -0.000 0.000 0.255 305 K C -0.271 176.306 176.600 -0.038 0.000 0.934 305 K CA -0.864 55.396 56.287 -0.044 0.000 0.801 305 K CB 1.613 34.088 32.500 -0.041 0.000 1.137 305 K HN -0.092 nan 8.250 nan 0.000 0.424 306 I N 0.000 120.557 120.570 -0.022 0.000 2.984 306 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 306 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 306 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 306 I HN 0.000 nan 8.210 nan 0.000 0.494