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 1lfa_1_B 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 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 3.959 3.960 -0.002 0.000 0.244 128 G C 0.000 174.826 174.900 -0.123 0.000 0.946 128 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 129 N N 0.506 119.124 118.700 -0.137 0.000 2.530 129 N HA 0.234 nan 4.740 nan 0.000 0.277 129 N C -1.122 174.229 175.510 -0.264 0.000 1.168 129 N CA -0.158 52.779 53.050 -0.188 0.000 0.979 129 N CB 1.239 39.638 38.487 -0.147 0.000 1.141 129 N HN 0.143 8.455 8.380 -0.113 0.000 0.459 130 V N 2.238 121.920 119.914 -0.386 0.000 2.577 130 V HA 0.292 nan 4.120 nan 0.000 0.303 130 V C -1.885 174.001 176.094 -0.346 0.000 1.042 130 V CA -0.908 61.135 62.300 -0.428 0.000 0.872 130 V CB 2.672 34.015 31.823 -0.801 0.000 0.998 130 V HN -0.065 7.883 8.190 -0.404 0.000 0.423 131 D N 7.402 127.682 120.400 -0.200 0.000 2.392 131 D HA 0.677 nan 4.640 nan 0.000 0.228 131 D C -2.241 174.213 176.300 0.258 0.000 1.074 131 D CA -0.547 53.386 54.000 -0.111 0.000 0.838 131 D CB 1.577 42.213 40.800 -0.272 0.000 1.067 131 D HN 0.356 8.631 8.370 -0.159 0.000 0.511 132 L N 5.116 126.478 121.223 0.232 0.000 2.341 132 L HA 0.848 nan 4.340 nan 0.000 0.278 132 L C -2.529 174.386 176.870 0.074 0.000 1.005 132 L CA -1.058 53.894 54.840 0.186 0.000 0.818 132 L CB 3.425 45.533 42.059 0.082 0.000 1.259 132 L HN 0.582 8.892 8.230 0.134 0.000 0.418 133 V N 5.108 125.011 119.914 -0.019 0.000 2.495 133 V HA 0.577 nan 4.120 nan 0.000 0.298 133 V C -1.076 174.928 176.094 -0.149 0.000 1.031 133 V CA -1.560 60.616 62.300 -0.206 0.000 0.871 133 V CB 2.057 33.677 31.823 -0.339 0.000 0.988 133 V HN 0.870 9.146 8.190 0.144 0.000 0.432 134 F N 6.778 126.764 119.950 0.060 0.000 2.371 134 F HA 0.463 nan 4.527 nan 0.000 0.363 134 F C -1.619 174.303 175.800 0.203 0.000 1.122 134 F CA -1.286 56.806 58.000 0.153 0.000 1.129 134 F CB 1.002 40.076 39.000 0.124 0.000 1.173 134 F HN 0.671 9.007 8.300 0.060 0.000 0.489 135 L N 6.573 128.019 121.223 0.371 0.000 2.272 135 L HA 0.663 nan 4.340 nan 0.000 0.284 135 L C -2.356 174.812 176.870 0.496 0.000 1.045 135 L CA -1.445 53.578 54.840 0.304 0.000 0.842 135 L CB 1.186 43.302 42.059 0.094 0.000 1.224 135 L HN 0.623 9.061 8.230 0.346 0.000 0.430 136 F N 5.002 125.157 119.950 0.342 0.000 2.436 136 F HA 0.798 nan 4.527 nan 0.000 0.340 136 F C -1.779 174.064 175.800 0.072 0.000 1.113 136 F CA -3.693 54.450 58.000 0.237 0.000 1.022 136 F CB 2.213 41.252 39.000 0.065 0.000 1.128 136 F HN 0.874 9.325 8.300 0.251 0.000 0.466 137 D N 4.456 124.841 120.400 -0.025 0.000 2.450 137 D HA -0.101 nan 4.640 nan 0.000 0.247 137 D C -0.165 176.090 176.300 -0.075 0.000 1.162 137 D CA 1.179 54.870 54.000 -0.516 0.000 0.879 137 D CB 0.525 41.231 40.800 -0.156 0.000 1.163 137 D HN 0.163 8.678 8.370 0.241 0.000 0.472 138 G N 5.127 113.816 108.800 -0.186 0.000 4.144 138 G HA2 0.281 nan 3.960 nan 0.000 0.297 138 G HA3 0.281 nan 3.960 nan 0.000 0.297 138 G C -0.965 173.991 174.900 0.094 0.000 1.090 138 G CA -0.685 44.511 45.100 0.159 0.000 0.870 138 G HN 0.524 8.487 8.290 -0.546 0.000 0.532 139 S N 0.791 116.498 115.700 0.012 0.000 2.596 139 S HA 0.245 nan 4.470 nan 0.000 0.260 139 S C 1.657 176.237 174.600 -0.033 0.000 1.336 139 S CA 0.230 58.406 58.200 -0.041 0.000 0.993 139 S CB 1.615 64.779 63.200 -0.059 0.000 0.923 139 S HN 0.302 8.908 8.310 -0.022 -0.310 0.567 140 M N -0.421 119.111 119.600 -0.113 0.000 2.279 140 M HA -0.294 nan 4.480 nan 0.000 0.264 140 M C 0.925 177.186 176.300 -0.064 0.000 1.062 140 M CA 3.281 58.493 55.300 -0.147 0.000 1.099 140 M CB -0.336 32.190 32.600 -0.123 0.000 1.394 140 M HN 0.756 8.983 8.290 -0.105 0.000 0.426 141 S N -0.322 115.375 115.700 -0.005 0.000 2.402 141 S HA -0.197 nan 4.470 nan 0.000 0.229 141 S C 0.539 175.188 174.600 0.082 0.000 1.021 141 S CA 1.519 59.753 58.200 0.056 0.000 0.974 141 S CB -0.181 63.066 63.200 0.078 0.000 0.800 141 S HN -0.145 8.122 8.310 -0.020 0.031 0.484 142 L N 2.130 123.420 121.223 0.112 0.000 2.462 142 L HA -0.235 nan 4.340 nan 0.000 0.272 142 L C -0.341 176.582 176.870 0.089 0.000 1.166 142 L CA 0.342 55.239 54.840 0.094 0.000 0.880 142 L CB -0.019 42.127 42.059 0.145 0.000 1.142 142 L HN -0.830 7.446 8.230 0.127 0.030 0.473 143 Q N 3.426 123.198 119.800 -0.047 0.000 2.306 143 Q HA 0.343 nan 4.340 nan 0.000 0.241 143 Q C -0.708 175.277 176.000 -0.024 0.000 0.948 143 Q CA -3.067 52.716 55.803 -0.033 0.000 0.886 143 Q CB -0.252 28.444 28.738 -0.070 0.000 1.227 143 Q HN 0.112 8.665 8.270 -0.156 -0.377 0.457 144 P HA -0.340 nan 4.420 nan 0.000 0.217 144 P C 1.053 178.364 177.300 0.018 0.000 1.158 144 P CA 3.646 66.770 63.100 0.040 0.000 0.887 144 P CB -0.328 31.389 31.700 0.028 0.000 0.792 145 D N -5.164 115.214 120.400 -0.035 0.000 2.178 145 D HA -0.256 nan 4.640 nan 0.000 0.202 145 D C 2.162 178.386 176.300 -0.127 0.000 0.974 145 D CA 3.517 57.482 54.000 -0.059 0.000 0.841 145 D CB -1.029 39.742 40.800 -0.048 0.000 0.953 145 D HN 0.593 8.940 8.370 -0.039 0.000 0.478 146 E N 0.434 120.476 120.200 -0.263 0.000 2.047 146 E HA -0.302 nan 4.350 nan 0.000 0.191 146 E C 2.180 178.585 176.600 -0.325 0.000 0.987 146 E CA 2.365 58.399 56.400 -0.610 0.000 0.799 146 E CB -0.318 28.600 29.700 -1.303 0.000 0.752 146 E HN -0.885 7.333 8.360 -0.235 0.000 0.449 147 F N 1.291 121.023 119.950 -0.364 0.000 2.095 147 F HA -0.422 nan 4.527 nan 0.000 0.298 147 F C 1.726 177.401 175.800 -0.208 0.000 1.104 147 F CA 3.533 61.351 58.000 -0.304 0.000 1.232 147 F CB 0.244 38.941 39.000 -0.505 0.000 0.987 147 F HN 0.125 8.375 8.300 -0.083 0.000 0.475 148 Q N -2.285 117.447 119.800 -0.113 0.000 2.124 148 Q HA -0.354 nan 4.340 nan 0.000 0.202 148 Q C 2.872 178.754 176.000 -0.197 0.000 0.977 148 Q CA 2.681 58.375 55.803 -0.181 0.000 0.850 148 Q CB -0.786 27.907 28.738 -0.075 0.000 0.901 148 Q HN 0.127 8.404 8.270 0.011 0.000 0.429 149 K N 0.326 120.652 120.400 -0.123 0.000 2.097 149 K HA -0.251 nan 4.320 nan 0.000 0.205 149 K C 2.586 179.156 176.600 -0.049 0.000 1.050 149 K CA 3.149 59.407 56.287 -0.049 0.000 0.938 149 K CB -0.208 32.321 32.500 0.049 0.000 0.718 149 K HN -0.247 7.720 8.250 -0.115 0.214 0.442 150 I N 0.415 120.932 120.570 -0.088 0.000 2.179 150 I HA -0.480 nan 4.170 nan 0.000 0.242 150 I C 1.758 177.706 176.117 -0.281 0.000 1.088 150 I CA 4.040 65.279 61.300 -0.102 0.000 1.357 150 I CB -0.018 37.924 38.000 -0.097 0.000 1.051 150 I HN -0.111 7.927 8.210 -0.114 0.103 0.409 151 L N -1.486 119.445 121.223 -0.486 0.000 2.131 151 L HA -0.468 nan 4.340 nan 0.000 0.210 151 L C 2.074 178.686 176.870 -0.430 0.000 1.092 151 L CA 3.220 57.703 54.840 -0.594 0.000 0.759 151 L CB -0.633 41.044 42.059 -0.636 0.000 0.903 151 L HN -0.265 7.586 8.230 -0.520 0.067 0.435 152 D N -0.205 120.015 120.400 -0.301 0.000 2.144 152 D HA -0.261 nan 4.640 nan 0.000 0.200 152 D C 1.957 178.066 176.300 -0.320 0.000 0.978 152 D CA 3.278 57.114 54.000 -0.272 0.000 0.833 152 D CB -0.020 40.671 40.800 -0.182 0.000 0.961 152 D HN -0.083 8.022 8.370 -0.260 0.109 0.470 153 F N 1.157 120.885 119.950 -0.369 0.000 2.134 153 F HA -0.370 nan 4.527 nan 0.000 0.299 153 F C 1.275 176.758 175.800 -0.528 0.000 1.097 153 F CA 3.607 61.372 58.000 -0.393 0.000 1.264 153 F CB 0.197 39.062 39.000 -0.225 0.000 1.001 153 F HN -0.474 7.796 8.300 -0.049 0.000 0.479 154 M N -1.405 117.836 119.600 -0.598 0.000 2.086 154 M HA -0.577 nan 4.480 nan 0.000 0.261 154 M C 2.001 177.742 176.300 -0.931 0.000 1.067 154 M CA 4.342 58.979 55.300 -1.106 0.000 1.116 154 M CB -0.166 31.753 32.600 -1.134 0.000 1.348 154 M HN -0.527 7.535 8.290 -0.370 0.007 0.407 155 K N -0.770 119.236 120.400 -0.656 0.000 2.057 155 K HA -0.399 nan 4.320 nan 0.000 0.207 155 K C 2.310 178.583 176.600 -0.545 0.000 1.049 155 K CA 3.557 59.540 56.287 -0.506 0.000 0.931 155 K CB -0.419 31.852 32.500 -0.383 0.000 0.714 155 K HN -0.303 7.527 8.250 -0.585 0.069 0.440 156 D N 0.365 120.333 120.400 -0.720 0.000 2.103 156 D HA -0.275 nan 4.640 nan 0.000 0.190 156 D C 2.466 178.254 176.300 -0.853 0.000 0.997 156 D CA 3.469 56.868 54.000 -1.000 0.000 0.833 156 D CB -0.214 39.517 40.800 -1.781 0.000 0.961 156 D HN -0.019 7.742 8.370 -0.718 0.179 0.447 157 V N 0.080 119.483 119.914 -0.853 0.000 2.287 157 V HA -0.445 nan 4.120 nan 0.000 0.248 157 V C 2.150 178.061 176.094 -0.303 0.000 1.053 157 V CA 4.293 66.358 62.300 -0.391 0.000 1.027 157 V CB -0.558 31.064 31.823 -0.335 0.000 0.646 157 V HN -0.243 7.291 8.190 -1.093 0.000 0.447 158 M N -2.066 117.238 119.600 -0.493 0.000 2.067 158 M HA -0.427 nan 4.480 nan 0.000 0.260 158 M C 2.021 178.210 176.300 -0.185 0.000 1.069 158 M CA 4.133 59.093 55.300 -0.566 0.000 1.117 158 M CB -0.031 32.211 32.600 -0.598 0.000 1.334 158 M HN -0.392 7.554 8.290 -0.574 0.000 0.407 159 K N -4.251 116.046 120.400 -0.171 0.000 2.147 159 K HA -0.257 nan 4.320 nan 0.000 0.205 159 K C 2.191 178.787 176.600 -0.006 0.000 1.049 159 K CA 2.427 58.675 56.287 -0.066 0.000 0.936 159 K CB -0.221 32.222 32.500 -0.094 0.000 0.722 159 K HN -0.149 7.943 8.250 -0.264 0.000 0.446 160 K N 1.122 121.524 120.400 0.003 0.000 2.097 160 K HA -0.159 nan 4.320 nan 0.000 0.205 160 K C 1.376 177.999 176.600 0.039 0.000 1.050 160 K CA 2.069 58.392 56.287 0.060 0.000 0.938 160 K CB -0.126 32.472 32.500 0.163 0.000 0.718 160 K HN -0.500 7.707 8.250 -0.052 0.012 0.442 161 L N -1.036 120.213 121.223 0.043 0.000 2.688 161 L HA 0.245 nan 4.340 nan 0.000 0.234 161 L C -0.985 176.029 176.870 0.241 0.000 1.192 161 L CA -1.369 53.522 54.840 0.085 0.000 0.984 161 L CB -0.607 41.445 42.059 -0.012 0.000 1.232 161 L HN -0.232 7.931 8.230 0.015 0.076 0.465 162 S N 0.306 116.122 115.700 0.193 0.000 2.564 162 S HA -0.122 nan 4.470 nan 0.000 0.278 162 S C 0.261 174.976 174.600 0.191 0.000 1.333 162 S CA 1.020 59.362 58.200 0.237 0.000 1.048 162 S CB 0.592 63.878 63.200 0.143 0.000 0.900 162 S HN -0.584 7.609 8.310 0.120 0.189 0.505 163 N N -0.650 118.174 118.700 0.207 0.000 2.747 163 N HA -0.390 nan 4.740 nan 0.000 0.249 163 N C -1.104 174.498 175.510 0.154 0.000 1.107 163 N CA 1.014 54.152 53.050 0.146 0.000 0.707 163 N CB -1.890 36.651 38.487 0.091 0.000 1.054 163 N HN 0.645 9.193 8.380 0.279 0.000 0.555 164 T N -5.304 109.379 114.554 0.215 0.000 2.768 164 T HA 0.276 nan 4.350 nan 0.000 0.268 164 T C 0.291 175.111 174.700 0.200 0.000 0.969 164 T CA -1.838 60.394 62.100 0.220 0.000 1.008 164 T CB 2.647 71.706 68.868 0.318 0.000 1.371 164 T HN -0.739 7.652 8.240 0.276 0.014 0.587 165 S N -0.367 115.434 115.700 0.168 0.000 2.603 165 S HA 0.158 nan 4.470 nan 0.000 0.220 165 S C 0.062 174.614 174.600 -0.079 0.000 0.967 165 S CA 1.459 59.672 58.200 0.022 0.000 0.920 165 S CB 0.149 63.314 63.200 -0.058 0.000 0.773 165 S HN 0.280 8.718 8.310 0.213 0.000 0.529 166 Y N 1.597 121.859 120.300 -0.063 0.000 2.319 166 Y HA -0.040 nan 4.550 nan 0.000 0.328 166 Y C -0.907 174.744 175.900 -0.416 0.000 1.133 166 Y CA 1.398 59.324 58.100 -0.291 0.000 1.265 166 Y CB 0.526 38.794 38.460 -0.319 0.000 1.218 166 Y HN -0.644 7.799 8.280 0.406 0.080 0.508 167 Q N 0.567 120.057 119.800 -0.517 0.000 2.359 167 Q HA 0.360 nan 4.340 nan 0.000 0.274 167 Q C -1.830 173.831 176.000 -0.565 0.000 1.074 167 Q CA -1.633 53.949 55.803 -0.368 0.000 0.810 167 Q CB 4.652 33.423 28.738 0.056 0.000 1.342 167 Q HN 0.407 8.360 8.270 -0.529 0.000 0.427 168 F N 0.171 120.005 119.950 -0.194 0.000 2.598 168 F HA 0.926 nan 4.527 nan 0.000 0.327 168 F C -1.568 174.202 175.800 -0.050 0.000 1.057 168 F CA -2.144 55.842 58.000 -0.024 0.000 0.957 168 F CB 4.290 43.258 39.000 -0.053 0.000 1.278 168 F HN 0.241 8.069 8.300 -0.788 0.000 0.484 169 A N -2.720 119.944 122.820 -0.260 0.000 2.574 169 A HA 0.728 nan 4.320 nan 0.000 0.297 169 A C -2.812 174.308 177.584 -0.773 0.000 1.062 169 A CA -0.956 50.560 52.037 -0.867 0.000 0.686 169 A CB 3.941 22.137 19.000 -1.340 0.000 1.285 169 A HN 0.158 8.258 8.150 -0.084 0.000 0.403 170 A N 0.814 123.000 122.820 -1.056 0.000 2.393 170 A HA 0.975 nan 4.320 nan 0.000 0.306 170 A C -2.372 175.155 177.584 -0.095 0.000 1.050 170 A CA -1.435 50.393 52.037 -0.349 0.000 0.724 170 A CB 2.756 21.601 19.000 -0.258 0.000 1.248 170 A HN 0.492 7.788 8.150 -1.422 0.000 0.424 171 V N 2.030 122.002 119.914 0.097 0.000 2.577 171 V HA 0.526 nan 4.120 nan 0.000 0.303 171 V C -1.877 174.062 176.094 -0.258 0.000 1.042 171 V CA -1.058 61.246 62.300 0.007 0.000 0.872 171 V CB 2.903 34.753 31.823 0.046 0.000 0.998 171 V HN 1.043 9.369 8.190 0.228 0.000 0.423 172 Q N 6.699 126.212 119.800 -0.479 0.000 2.243 172 Q HA 0.752 nan 4.340 nan 0.000 0.252 172 Q C -1.954 173.915 176.000 -0.218 0.000 0.909 172 Q CA -1.502 53.764 55.803 -0.895 0.000 0.922 172 Q CB 2.904 31.235 28.738 -0.679 0.000 1.215 172 Q HN 0.654 8.792 8.270 -0.221 0.000 0.427 173 F N 3.150 122.936 119.950 -0.273 0.000 2.565 173 F HA 0.899 nan 4.527 nan 0.000 0.313 173 F C -2.507 173.274 175.800 -0.031 0.000 1.091 173 F CA -2.534 55.440 58.000 -0.043 0.000 0.915 173 F CB 2.934 41.991 39.000 0.095 0.000 1.208 173 F HN 0.525 8.587 8.300 -0.398 0.000 0.453 174 S N 1.421 117.095 115.700 -0.044 0.000 4.340 174 S HA 0.177 nan 4.470 nan 0.000 0.177 174 S C 0.772 175.369 174.600 -0.006 0.000 1.243 174 S CA 0.602 58.729 58.200 -0.123 0.000 1.127 174 S CB 0.616 63.726 63.200 -0.149 0.000 2.035 174 S HN 0.352 8.693 8.310 0.052 0.000 0.741 175 T N 4.847 119.345 114.554 -0.094 0.000 2.894 175 T HA 0.030 nan 4.350 nan 0.000 0.258 175 T C 0.153 174.690 174.700 -0.271 0.000 1.043 175 T CA 2.832 64.870 62.100 -0.103 0.000 1.141 175 T CB 0.156 68.960 68.868 -0.107 0.000 0.873 175 T HN 0.366 8.531 8.240 -0.125 0.000 0.449 176 S N -1.945 113.495 115.700 -0.433 0.000 2.874 176 S HA 0.389 nan 4.470 nan 0.000 0.318 176 S C -2.048 171.963 174.600 -0.981 0.000 1.109 176 S CA -1.802 55.821 58.200 -0.962 0.000 0.878 176 S CB 1.454 64.292 63.200 -0.603 0.000 1.307 176 S HN -0.330 7.799 8.310 -0.301 0.000 0.592 177 Y N -2.578 117.563 120.300 -0.265 0.000 2.570 177 Y HA 0.702 nan 4.550 nan 0.000 0.345 177 Y C -1.427 174.241 175.900 -0.387 0.000 1.014 177 Y CA -1.923 55.933 58.100 -0.407 0.000 1.063 177 Y CB 2.573 40.518 38.460 -0.860 0.000 1.272 177 Y HN -0.104 7.536 8.280 -1.067 0.000 0.477 178 K N 1.342 121.664 120.400 -0.129 0.000 2.581 178 K HA 0.325 nan 4.320 nan 0.000 0.249 178 K C -1.426 175.195 176.600 0.036 0.000 0.966 178 K CA -0.640 55.623 56.287 -0.041 0.000 0.811 178 K CB 3.936 36.429 32.500 -0.012 0.000 1.223 178 K HN 0.688 8.889 8.250 -0.082 0.000 0.438 179 T N 10.037 124.664 114.554 0.120 0.000 2.743 179 T HA 0.118 nan 4.350 nan 0.000 0.290 179 T C 0.283 175.043 174.700 0.100 0.000 0.908 179 T CA 1.377 63.539 62.100 0.105 0.000 1.092 179 T CB -0.541 68.400 68.868 0.123 0.000 0.882 179 T HN 0.799 9.135 8.240 0.160 0.000 0.531 180 E N 6.131 126.396 120.200 0.108 0.000 2.152 180 E HA -0.084 nan 4.350 nan 0.000 0.192 180 E C -0.056 176.731 176.600 0.311 0.000 0.983 180 E CA 1.513 58.047 56.400 0.223 0.000 0.818 180 E CB 0.949 30.850 29.700 0.335 0.000 0.758 180 E HN 0.486 8.889 8.360 0.072 0.000 0.467 181 F N -7.100 112.921 119.950 0.119 0.000 2.669 181 F HA 0.254 nan 4.527 nan 0.000 0.315 181 F C -2.988 172.829 175.800 0.029 0.000 1.109 181 F CA -1.903 56.155 58.000 0.097 0.000 1.028 181 F CB 1.766 40.839 39.000 0.122 0.000 1.287 181 F HN -0.760 7.465 8.300 -0.124 0.000 0.452 182 D N 1.104 121.617 120.400 0.187 0.000 2.549 182 D HA 0.505 nan 4.640 nan 0.000 0.270 182 D C 1.007 177.401 176.300 0.157 0.000 1.181 182 D CA -1.786 52.193 54.000 -0.035 0.000 1.070 182 D CB 1.556 42.353 40.800 -0.006 0.000 1.154 182 D HN 0.182 9.052 8.370 0.279 -0.333 0.602 183 F N -1.460 118.599 119.950 0.182 0.000 2.126 183 F HA -0.332 nan 4.527 nan 0.000 0.299 183 F C 2.075 178.043 175.800 0.281 0.000 1.096 183 F CA 4.093 62.233 58.000 0.234 0.000 1.255 183 F CB -0.368 38.702 39.000 0.117 0.000 0.997 183 F HN -0.072 8.121 8.300 -0.178 0.000 0.479 184 S N -0.740 115.187 115.700 0.379 0.000 2.383 184 S HA -0.376 nan 4.470 nan 0.000 0.227 184 S C 2.465 177.205 174.600 0.232 0.000 1.026 184 S CA 3.713 62.067 58.200 0.258 0.000 0.981 184 S CB -0.553 62.758 63.200 0.184 0.000 0.818 184 S HN -0.132 8.478 8.310 0.347 -0.092 0.472 185 D N 3.185 123.744 120.400 0.265 0.000 2.104 185 D HA -0.279 nan 4.640 nan 0.000 0.194 185 D C 1.916 178.336 176.300 0.201 0.000 0.994 185 D CA 3.460 57.596 54.000 0.227 0.000 0.830 185 D CB -0.421 40.554 40.800 0.291 0.000 0.959 185 D HN -0.063 8.726 8.370 0.288 -0.246 0.452 186 Y N 0.130 120.556 120.300 0.211 0.000 2.097 186 Y HA -0.397 nan 4.550 nan 0.000 0.282 186 Y C 1.931 177.909 175.900 0.129 0.000 1.152 186 Y CA 3.406 61.597 58.100 0.151 0.000 1.136 186 Y CB 0.120 38.810 38.460 0.384 0.000 0.975 186 Y HN -0.407 8.213 8.280 0.566 0.000 0.498 187 V N -1.665 118.265 119.914 0.025 0.000 2.490 187 V HA -0.369 nan 4.120 nan 0.000 0.250 187 V C 1.772 177.810 176.094 -0.093 0.000 1.061 187 V CA 2.866 65.108 62.300 -0.097 0.000 1.064 187 V CB -0.083 31.790 31.823 0.084 0.000 0.670 187 V HN -0.318 8.066 8.190 0.323 0.000 0.461 188 K N -1.268 119.121 120.400 -0.018 0.000 2.057 188 K HA -0.198 nan 4.320 nan 0.000 0.207 188 K C 0.691 177.255 176.600 -0.060 0.000 1.049 188 K CA 2.263 58.541 56.287 -0.015 0.000 0.931 188 K CB 0.486 33.002 32.500 0.027 0.000 0.714 188 K HN -0.156 8.032 8.250 0.045 0.089 0.440 189 R N -2.270 118.171 120.500 -0.099 0.000 2.797 189 R HA 0.218 nan 4.340 nan 0.000 0.274 189 R C -0.923 175.251 176.300 -0.210 0.000 1.652 189 R CA -1.282 54.743 56.100 -0.124 0.000 1.175 189 R CB -0.109 30.145 30.300 -0.076 0.000 1.283 189 R HN -0.355 7.783 8.270 -0.091 0.077 0.513 190 K N 0.632 120.850 120.400 -0.303 0.000 2.519 190 K HA -0.242 nan 4.320 nan 0.000 0.196 190 K C -0.824 175.678 176.600 -0.163 0.000 1.041 190 K CA 1.770 57.801 56.287 -0.427 0.000 0.954 190 K CB -0.325 31.919 32.500 -0.427 0.000 0.774 190 K HN 0.217 8.312 8.250 -0.258 0.000 0.480 191 D N -1.344 118.970 120.400 -0.144 0.000 2.363 191 D HA 0.132 nan 4.640 nan 0.000 0.263 191 D C 0.023 176.225 176.300 -0.164 0.000 1.258 191 D CA -2.872 51.056 54.000 -0.121 0.000 0.907 191 D CB 1.031 41.766 40.800 -0.108 0.000 1.107 191 D HN -0.608 7.591 8.370 -0.151 0.081 0.495 192 P HA -0.212 nan 4.420 nan 0.000 0.215 192 P C 1.299 178.469 177.300 -0.216 0.000 1.157 192 P CA 2.552 65.519 63.100 -0.223 0.000 0.863 192 P CB 0.382 31.956 31.700 -0.210 0.000 0.787 193 D N -0.297 119.997 120.400 -0.177 0.000 2.123 193 D HA -0.256 nan 4.640 nan 0.000 0.196 193 D C 2.331 178.535 176.300 -0.160 0.000 0.992 193 D CA 3.024 56.927 54.000 -0.161 0.000 0.833 193 D CB -0.828 39.892 40.800 -0.133 0.000 0.954 193 D HN -0.463 7.961 8.370 -0.159 -0.150 0.455 194 A N -0.567 122.160 122.820 -0.156 0.000 1.855 194 A HA -0.123 nan 4.320 nan 0.000 0.215 194 A C 2.536 180.018 177.584 -0.168 0.000 1.191 194 A CA 2.655 54.601 52.037 -0.152 0.000 0.613 194 A CB -0.543 18.385 19.000 -0.119 0.000 0.829 194 A HN -0.252 8.129 8.150 -0.149 -0.320 0.442 195 L N -2.906 118.186 121.223 -0.218 0.000 2.189 195 L HA -0.311 nan 4.340 nan 0.000 0.214 195 L C 1.512 178.334 176.870 -0.081 0.000 1.097 195 L CA 2.843 57.513 54.840 -0.284 0.000 0.764 195 L CB -0.008 41.557 42.059 -0.823 0.000 0.900 195 L HN 0.079 8.166 8.230 -0.239 0.000 0.436 196 L N -6.473 114.697 121.223 -0.087 0.000 2.728 196 L HA 0.200 nan 4.340 nan 0.000 0.238 196 L C 0.903 177.737 176.870 -0.061 0.000 1.143 196 L CA -0.437 54.404 54.840 0.001 0.000 0.937 196 L CB -0.378 41.638 42.059 -0.071 0.000 1.225 196 L HN -0.291 7.809 8.230 -0.162 0.033 0.507 197 K N 1.914 122.212 120.400 -0.169 0.000 2.147 197 K HA -0.266 nan 4.320 nan 0.000 0.205 197 K C 0.878 177.309 176.600 -0.282 0.000 1.049 197 K CA 2.264 58.380 56.287 -0.284 0.000 0.936 197 K CB -0.305 31.926 32.500 -0.448 0.000 0.722 197 K HN -0.145 7.807 8.250 -0.179 0.190 0.446 198 H N -4.385 114.729 119.070 0.072 0.000 2.526 198 H HA 0.103 nan 4.556 nan 0.000 0.274 198 H C -0.395 175.007 175.328 0.124 0.000 0.999 198 H CA -0.824 55.276 56.048 0.087 0.000 1.157 198 H CB -0.425 29.386 29.762 0.082 0.000 1.407 198 H HN 0.112 8.293 8.280 -0.121 0.027 0.568 199 V N 2.138 122.182 119.914 0.217 0.000 2.540 199 V HA -0.182 nan 4.120 nan 0.000 0.297 199 V C -0.268 175.996 176.094 0.284 0.000 1.024 199 V CA 1.197 63.666 62.300 0.282 0.000 1.105 199 V CB -0.200 31.798 31.823 0.291 0.000 0.938 199 V HN -0.757 7.447 8.190 0.141 0.070 0.482 200 K N 5.640 126.202 120.400 0.271 0.000 2.502 200 K HA 0.131 nan 4.320 nan 0.000 0.254 200 K C -1.433 175.267 176.600 0.166 0.000 0.947 200 K CA -1.709 54.692 56.287 0.191 0.000 0.834 200 K CB 1.957 34.524 32.500 0.111 0.000 1.112 200 K HN -0.015 8.396 8.250 0.268 0.000 0.427 201 H N 6.497 125.492 119.070 -0.125 0.000 3.217 201 H HA -0.106 nan 4.556 nan 0.000 0.272 201 H C 0.303 175.447 175.328 -0.307 0.000 0.929 201 H CA 0.383 56.093 56.048 -0.563 0.000 1.425 201 H CB 0.584 29.750 29.762 -0.994 0.000 1.505 201 H HN 0.441 8.788 8.280 0.112 0.000 0.542 202 M N 6.635 126.183 119.600 -0.087 0.000 2.159 202 M HA -0.305 nan 4.480 nan 0.000 0.263 202 M C 0.380 176.509 176.300 -0.285 0.000 1.063 202 M CA 1.928 57.136 55.300 -0.153 0.000 1.110 202 M CB 0.479 33.014 32.600 -0.109 0.000 1.374 202 M HN 0.486 8.796 8.290 0.033 0.000 0.411 203 L N -4.342 116.594 121.223 -0.479 0.000 3.597 203 L HA -0.457 nan 4.340 nan 0.000 0.440 203 L C -1.101 175.610 176.870 -0.266 0.000 1.277 203 L CA 0.755 55.281 54.840 -0.523 0.000 0.852 203 L CB -2.057 39.660 42.059 -0.569 0.000 1.708 203 L HN -0.288 7.678 8.230 -0.441 0.000 0.885 204 L N -4.512 116.596 121.223 -0.191 0.000 2.961 204 L HA 0.594 nan 4.340 nan 0.000 0.229 204 L C -0.393 176.418 176.870 -0.098 0.000 2.040 204 L CA -1.748 53.014 54.840 -0.131 0.000 2.399 204 L CB 1.923 43.910 42.059 -0.119 0.000 2.432 204 L HN -0.459 7.660 8.230 -0.185 0.000 0.587 205 L N -3.200 117.983 121.223 -0.067 0.000 2.859 205 L HA 0.200 nan 4.340 nan 0.000 0.181 205 L C -0.014 176.852 176.870 -0.005 0.000 1.196 205 L CA 0.464 55.286 54.840 -0.030 0.000 1.062 205 L CB 0.832 42.889 42.059 -0.003 0.000 1.961 205 L HN -0.206 7.984 8.230 -0.068 0.000 0.507 206 T N -0.030 114.568 114.554 0.073 0.000 3.542 206 T HA 0.244 nan 4.350 nan 0.000 0.276 206 T C -0.764 174.127 174.700 0.317 0.000 1.412 206 T CA -0.183 62.028 62.100 0.184 0.000 1.664 206 T CB -1.068 67.888 68.868 0.147 0.000 0.863 206 T HN 0.129 8.416 8.240 0.077 0.000 0.661 207 N N 6.894 125.803 118.700 0.348 0.000 3.050 207 N HA 0.313 nan 4.740 nan 0.000 0.289 207 N C 0.633 176.306 175.510 0.271 0.000 1.209 207 N CA -1.091 52.151 53.050 0.320 0.000 1.154 207 N CB -1.262 37.392 38.487 0.277 0.000 1.444 207 N HN 0.452 9.030 8.380 0.329 0.000 0.529 208 T N 3.951 118.569 114.554 0.107 0.000 2.788 208 T HA -0.247 nan 4.350 nan 0.000 0.268 208 T C 1.716 176.159 174.700 -0.429 0.000 1.044 208 T CA 4.563 66.406 62.100 -0.427 0.000 1.139 208 T CB -0.309 68.158 68.868 -0.668 0.000 0.867 208 T HN -0.017 8.319 8.240 0.216 0.033 0.454 209 F N 1.291 121.166 119.950 -0.125 0.000 2.075 209 F HA -0.360 nan 4.527 nan 0.000 0.297 209 F C 1.755 177.514 175.800 -0.069 0.000 1.113 209 F CA 3.899 61.897 58.000 -0.004 0.000 1.218 209 F CB -0.364 38.714 39.000 0.131 0.000 0.984 209 F HN -0.473 8.451 8.300 0.387 -0.391 0.472 210 G N -2.425 106.487 108.800 0.188 0.000 2.422 210 G HA2 -0.438 nan 3.960 nan 0.000 0.218 210 G HA3 -0.438 nan 3.960 nan 0.000 0.218 210 G C 0.538 175.203 174.900 -0.391 0.000 1.146 210 G CA 1.837 46.985 45.100 0.080 0.000 0.769 210 G HN 0.130 8.938 8.290 0.282 -0.348 0.547 211 A N 2.206 124.731 122.820 -0.492 0.000 1.877 211 A HA -0.253 nan 4.320 nan 0.000 0.216 211 A C 2.115 179.389 177.584 -0.517 0.000 1.186 211 A CA 2.899 54.443 52.037 -0.821 0.000 0.620 211 A CB -0.669 17.899 19.000 -0.721 0.000 0.822 211 A HN -0.261 7.782 8.150 -0.162 0.009 0.443 212 I N -2.161 118.166 120.570 -0.405 0.000 2.315 212 I HA -0.649 nan 4.170 nan 0.000 0.248 212 I C 1.864 177.904 176.117 -0.128 0.000 1.117 212 I CA 4.290 65.442 61.300 -0.246 0.000 1.404 212 I CB -0.304 37.555 38.000 -0.235 0.000 1.071 212 I HN -0.109 7.840 8.210 -0.435 0.000 0.419 213 N N 0.269 118.905 118.700 -0.107 0.000 2.166 213 N HA -0.373 nan 4.740 nan 0.000 0.186 213 N C 1.878 177.348 175.510 -0.066 0.000 1.019 213 N CA 3.881 56.905 53.050 -0.044 0.000 0.856 213 N CB -0.088 38.404 38.487 0.008 0.000 0.993 213 N HN -0.397 7.911 8.380 -0.121 0.000 0.426 214 Y N 1.077 121.202 120.300 -0.292 0.000 2.181 214 Y HA -0.450 nan 4.550 nan 0.000 0.288 214 Y C 1.680 177.485 175.900 -0.159 0.000 1.146 214 Y CA 3.959 61.895 58.100 -0.275 0.000 1.164 214 Y CB 0.186 38.290 38.460 -0.593 0.000 0.982 214 Y HN 0.074 8.150 8.280 -0.215 0.075 0.515 215 V N -0.832 119.036 119.914 -0.076 0.000 2.295 215 V HA -0.582 nan 4.120 nan 0.000 0.246 215 V C 1.624 177.729 176.094 0.018 0.000 1.049 215 V CA 4.240 66.496 62.300 -0.074 0.000 1.024 215 V CB -1.277 30.539 31.823 -0.012 0.000 0.648 215 V HN -0.321 7.751 8.190 -0.061 0.081 0.447 216 A N -2.221 120.643 122.820 0.074 0.000 1.940 216 A HA -0.309 nan 4.320 nan 0.000 0.219 216 A C 1.472 179.095 177.584 0.065 0.000 1.176 216 A CA 3.540 55.656 52.037 0.131 0.000 0.631 216 A CB -0.268 18.759 19.000 0.045 0.000 0.814 216 A HN -0.156 8.005 8.150 0.019 0.000 0.446 217 T N -7.953 106.578 114.554 -0.039 0.000 2.990 217 T HA 0.184 nan 4.350 nan 0.000 0.249 217 T C 1.828 176.445 174.700 -0.138 0.000 1.039 217 T CA 1.544 63.607 62.100 -0.062 0.000 1.036 217 T CB 0.790 69.625 68.868 -0.056 0.000 0.994 217 T HN -0.383 7.808 8.240 -0.083 0.000 0.489 218 E N -0.397 119.610 120.200 -0.321 0.000 2.511 218 E HA 0.330 nan 4.350 nan 0.000 0.209 218 E C 0.972 177.353 176.600 -0.366 0.000 0.986 218 E CA 0.475 56.604 56.400 -0.453 0.000 0.974 218 E CB 0.655 29.758 29.700 -0.995 0.000 1.030 218 E HN 0.299 8.326 8.360 -0.378 0.107 0.490 219 V N -0.955 118.792 119.914 -0.279 0.000 3.090 219 V HA 0.092 nan 4.120 nan 0.000 0.237 219 V C 0.844 176.888 176.094 -0.084 0.000 1.209 219 V CA 1.888 64.040 62.300 -0.246 0.000 1.209 219 V CB 1.314 32.908 31.823 -0.381 0.000 0.971 219 V HN -0.454 7.596 8.190 -0.233 0.000 0.477 220 F N 2.135 122.127 119.950 0.069 0.000 2.652 220 F HA -0.007 nan 4.527 nan 0.000 0.352 220 F C -1.101 174.740 175.800 0.069 0.000 1.259 220 F CA 0.328 58.421 58.000 0.155 0.000 1.249 220 F CB -1.817 37.230 39.000 0.079 0.000 1.628 220 F HN -0.557 7.817 8.300 0.123 0.000 0.654 221 R N 0.943 121.586 120.500 0.237 0.000 2.673 221 R HA 0.206 nan 4.340 nan 0.000 0.281 221 R C -0.010 176.366 176.300 0.126 0.000 0.991 221 R CA -1.655 54.524 56.100 0.132 0.000 0.896 221 R CB 2.562 32.908 30.300 0.077 0.000 1.201 221 R HN -0.368 8.035 8.270 0.284 0.037 0.457 222 E N 3.619 123.865 120.200 0.076 0.000 2.077 222 E HA -0.370 nan 4.350 nan 0.000 0.193 222 E C 1.902 178.543 176.600 0.069 0.000 0.989 222 E CA 3.501 59.934 56.400 0.056 0.000 0.800 222 E CB -0.152 29.566 29.700 0.029 0.000 0.746 222 E HN 0.487 8.882 8.360 0.060 0.000 0.452 223 E N -3.074 117.165 120.200 0.065 0.000 2.333 223 E HA -0.236 nan 4.350 nan 0.000 0.198 223 E C 0.536 177.188 176.600 0.088 0.000 1.007 223 E CA 2.019 58.458 56.400 0.065 0.000 0.845 223 E CB -0.801 28.928 29.700 0.050 0.000 0.766 223 E HN 0.360 8.754 8.360 0.058 0.000 0.507 224 L N -2.374 118.920 121.223 0.118 0.000 2.628 224 L HA 0.246 nan 4.340 nan 0.000 0.229 224 L C -0.017 176.999 176.870 0.243 0.000 1.137 224 L CA -0.641 54.290 54.840 0.152 0.000 0.909 224 L CB 0.251 42.386 42.059 0.126 0.000 1.137 224 L HN -0.629 7.507 8.230 0.120 0.165 0.470 225 G N -2.420 106.503 108.800 0.204 0.000 2.176 225 G HA2 -0.382 nan 3.960 nan 0.000 0.232 225 G HA3 -0.382 nan 3.960 nan 0.000 0.232 225 G C -0.806 174.154 174.900 0.101 0.000 0.986 225 G CA -0.231 44.993 45.100 0.206 0.000 0.643 225 G HN -0.102 8.079 8.290 0.146 0.197 0.522 226 A N 0.529 123.388 122.820 0.065 0.000 2.440 226 A HA 0.006 nan 4.320 nan 0.000 0.251 226 A C -0.358 177.131 177.584 -0.159 0.000 1.089 226 A CA -0.245 51.642 52.037 -0.250 0.000 0.779 226 A CB 0.661 19.652 19.000 -0.015 0.000 1.022 226 A HN -0.406 7.855 8.150 0.185 0.000 0.492 227 R N 3.348 123.708 120.500 -0.233 0.000 2.221 227 R HA 0.286 nan 4.340 nan 0.000 0.327 227 R C -1.508 174.721 176.300 -0.118 0.000 1.033 227 R CA -2.774 53.243 56.100 -0.138 0.000 0.887 227 R CB -0.668 29.551 30.300 -0.135 0.000 1.057 227 R HN 0.065 8.395 8.270 -0.384 -0.291 0.455 228 P HA -0.224 nan 4.420 nan 0.000 0.217 228 P C -0.547 176.703 177.300 -0.083 0.000 1.151 228 P CA 2.057 65.116 63.100 -0.068 0.000 0.849 228 P CB -0.327 31.345 31.700 -0.047 0.000 0.787 229 D N -4.476 115.873 120.400 -0.085 0.000 2.123 229 D HA -0.173 nan 4.640 nan 0.000 0.200 229 D C 0.479 176.714 176.300 -0.110 0.000 0.976 229 D CA 0.291 54.239 54.000 -0.086 0.000 0.831 229 D CB -0.833 39.922 40.800 -0.075 0.000 0.974 229 D HN 0.093 8.381 8.370 -0.081 0.033 0.469 230 A N 1.510 124.249 122.820 -0.134 0.000 2.613 230 A HA -0.171 nan 4.320 nan 0.000 0.230 230 A C 0.338 177.821 177.584 -0.168 0.000 1.051 230 A CA 0.771 52.710 52.037 -0.163 0.000 0.754 230 A CB 0.530 19.408 19.000 -0.204 0.000 0.979 230 A HN -0.543 7.527 8.150 -0.133 0.000 0.510 231 T N 4.653 119.109 114.554 -0.165 0.000 2.761 231 T HA -0.001 nan 4.350 nan 0.000 0.296 231 T C -0.469 174.136 174.700 -0.158 0.000 0.934 231 T CA 0.694 62.704 62.100 -0.149 0.000 1.091 231 T CB 0.350 69.150 68.868 -0.114 0.000 0.896 231 T HN 0.120 8.255 8.240 -0.175 0.000 0.515 232 K N 6.677 126.942 120.400 -0.226 0.000 2.258 232 K HA 0.579 nan 4.320 nan 0.000 0.284 232 K C -1.522 175.012 176.600 -0.110 0.000 1.051 232 K CA 0.018 56.118 56.287 -0.311 0.000 0.923 232 K CB 0.768 32.721 32.500 -0.911 0.000 1.046 232 K HN 0.345 8.448 8.250 -0.246 0.000 0.474 233 V N 4.160 124.152 119.914 0.130 0.000 2.735 233 V HA 0.837 nan 4.120 nan 0.000 0.310 233 V C -2.088 174.185 176.094 0.299 0.000 1.061 233 V CA -1.238 61.182 62.300 0.200 0.000 0.913 233 V CB 3.569 35.530 31.823 0.229 0.000 1.005 233 V HN 0.816 9.174 8.190 0.278 0.000 0.428 234 L N 5.747 127.123 121.223 0.255 0.000 2.385 234 L HA 0.928 nan 4.340 nan 0.000 0.273 234 L C -2.403 174.613 176.870 0.244 0.000 0.990 234 L CA -1.410 53.565 54.840 0.225 0.000 0.821 234 L CB 4.257 46.433 42.059 0.195 0.000 1.279 234 L HN 0.819 9.192 8.230 0.239 0.000 0.412 235 I N 7.036 127.725 120.570 0.198 0.000 2.437 235 I HA 0.373 nan 4.170 nan 0.000 0.279 235 I C -1.178 175.118 176.117 0.298 0.000 1.028 235 I CA -0.850 60.623 61.300 0.288 0.000 1.142 235 I CB 1.137 39.327 38.000 0.316 0.000 1.266 235 I HN 0.954 9.237 8.210 0.121 0.000 0.461 236 I N 8.144 128.859 120.570 0.242 0.000 2.342 236 I HA 0.396 nan 4.170 nan 0.000 0.291 236 I C -1.359 174.896 176.117 0.231 0.000 1.010 236 I CA -0.007 61.416 61.300 0.206 0.000 1.308 236 I CB 1.065 39.107 38.000 0.069 0.000 1.400 236 I HN 0.863 9.217 8.210 0.241 0.000 0.488 237 I N 7.759 128.509 120.570 0.300 0.000 2.418 237 I HA 0.648 nan 4.170 nan 0.000 0.287 237 I C -1.944 174.348 176.117 0.291 0.000 1.008 237 I CA -1.208 60.232 61.300 0.233 0.000 1.104 237 I CB 1.820 39.951 38.000 0.218 0.000 1.264 237 I HN 0.597 9.040 8.210 0.389 0.000 0.438 238 T N 7.308 122.006 114.554 0.241 0.000 2.868 238 T HA 0.519 nan 4.350 nan 0.000 0.306 238 T C -2.391 172.538 174.700 0.383 0.000 1.224 238 T CA -0.940 61.349 62.100 0.314 0.000 1.012 238 T CB 2.961 72.064 68.868 0.391 0.000 1.221 238 T HN 0.809 9.143 8.240 0.156 0.000 0.499 239 D N 2.408 123.055 120.400 0.412 0.000 2.563 239 D HA 0.366 nan 4.640 nan 0.000 0.237 239 D C -0.828 175.584 176.300 0.185 0.000 1.282 239 D CA -1.352 52.913 54.000 0.442 0.000 0.816 239 D CB 1.688 42.779 40.800 0.485 0.000 1.066 239 D HN -0.187 8.655 8.370 0.308 -0.288 0.501 240 G N -1.658 107.238 108.800 0.160 0.000 2.601 240 G HA2 0.133 nan 3.960 nan 0.000 0.291 240 G HA3 0.133 nan 3.960 nan 0.000 0.291 240 G C -2.424 172.530 174.900 0.089 0.000 1.456 240 G CA 0.102 45.058 45.100 -0.240 0.000 0.804 240 G HN -0.972 7.594 8.290 0.459 0.000 0.499 241 E N -0.542 119.649 120.200 -0.014 0.000 2.404 241 E HA -0.074 nan 4.350 nan 0.000 0.261 241 E C -0.155 176.582 176.600 0.229 0.000 1.074 241 E CA 0.321 56.852 56.400 0.219 0.000 0.917 241 E CB 0.634 30.424 29.700 0.151 0.000 0.965 241 E HN 0.220 8.459 8.360 -0.203 0.000 0.433 242 A N 3.464 126.485 122.820 0.336 0.000 2.531 242 A HA -0.025 nan 4.320 nan 0.000 0.236 242 A C 0.468 178.213 177.584 0.269 0.000 1.062 242 A CA 0.795 53.031 52.037 0.332 0.000 0.760 242 A CB 0.436 19.740 19.000 0.507 0.000 0.995 242 A HN 0.081 8.490 8.150 0.432 0.000 0.501 243 T N -3.009 111.678 114.554 0.221 0.000 3.122 243 T HA 0.101 nan 4.350 nan 0.000 0.250 243 T C -0.432 174.360 174.700 0.154 0.000 1.067 243 T CA -0.193 61.998 62.100 0.152 0.000 0.966 243 T CB -0.205 68.724 68.868 0.101 0.000 1.002 243 T HN 0.566 8.824 8.240 0.235 0.123 0.542 244 D N 1.265 121.799 120.400 0.224 0.000 2.758 244 D HA 0.241 nan 4.640 nan 0.000 0.279 244 D C -1.659 174.702 176.300 0.101 0.000 1.111 244 D CA -1.699 52.399 54.000 0.164 0.000 1.109 244 D CB 1.906 42.819 40.800 0.188 0.000 1.428 244 D HN -0.487 8.006 8.370 0.321 0.070 0.586 245 S N -2.496 113.081 115.700 -0.205 0.000 2.688 245 S HA 0.132 nan 4.470 nan 0.000 0.275 245 S C -0.582 173.449 174.600 -0.949 0.000 1.175 245 S CA -0.745 56.977 58.200 -0.796 0.000 0.818 245 S CB 3.023 65.998 63.200 -0.376 0.000 1.157 245 S HN 0.150 8.384 8.310 -0.127 0.000 0.482 246 G N -0.691 107.467 108.800 -1.069 0.000 2.181 246 G HA2 -0.153 nan 3.960 nan 0.000 0.098 246 G HA3 -0.153 nan 3.960 nan 0.000 0.098 246 G C -2.157 172.575 174.900 -0.281 0.000 1.237 246 G CA -0.014 44.797 45.100 -0.483 0.000 1.238 246 G HN 0.300 7.903 8.290 -1.146 0.000 0.468 247 N N -1.710 117.062 118.700 0.119 0.000 2.710 247 N HA 0.069 nan 4.740 nan 0.000 0.257 247 N C -0.988 174.741 175.510 0.365 0.000 1.327 247 N CA -0.250 53.001 53.050 0.336 0.000 0.861 247 N CB 2.321 40.894 38.487 0.142 0.000 1.532 247 N HN -0.059 8.396 8.380 0.126 0.000 0.499 248 I N -6.258 114.477 120.570 0.274 0.000 3.654 248 I HA 0.354 nan 4.170 nan 0.000 0.337 248 I C 0.325 176.486 176.117 0.074 0.000 1.568 248 I CA -1.407 59.986 61.300 0.155 0.000 1.115 248 I CB -0.195 37.870 38.000 0.108 0.000 1.300 248 I HN 0.147 8.508 8.210 0.252 0.000 0.471 249 D N 4.782 125.223 120.400 0.069 0.000 2.133 249 D HA -0.352 nan 4.640 nan 0.000 0.195 249 D C 1.799 178.103 176.300 0.008 0.000 0.997 249 D CA 3.961 57.978 54.000 0.029 0.000 0.840 249 D CB -0.834 39.982 40.800 0.027 0.000 0.947 249 D HN 0.209 8.882 8.370 0.095 -0.247 0.452 250 A N -2.688 120.141 122.820 0.015 0.000 2.125 250 A HA -0.106 nan 4.320 nan 0.000 0.219 250 A C 0.489 178.064 177.584 -0.015 0.000 1.156 250 A CA 2.068 54.105 52.037 -0.000 0.000 0.671 250 A CB -0.655 18.350 19.000 0.008 0.000 0.794 250 A HN 0.271 8.440 8.150 0.032 0.000 0.459 251 A N -4.077 118.734 122.820 -0.014 0.000 2.431 251 A HA 0.240 nan 4.320 nan 0.000 0.239 251 A C 0.968 178.513 177.584 -0.064 0.000 1.230 251 A CA -0.168 51.849 52.037 -0.032 0.000 0.928 251 A CB 0.451 19.445 19.000 -0.010 0.000 1.006 251 A HN -0.253 7.713 8.150 -0.000 0.184 0.520 252 K N -0.101 120.263 120.400 -0.060 0.000 2.281 252 K HA -0.342 nan 4.320 nan 0.000 0.203 252 K C 0.821 177.352 176.600 -0.115 0.000 1.046 252 K CA 3.210 59.447 56.287 -0.083 0.000 0.938 252 K CB -0.251 32.211 32.500 -0.063 0.000 0.737 252 K HN -0.447 7.671 8.250 -0.042 0.107 0.458 253 D N -3.786 116.542 120.400 -0.120 0.000 2.355 253 D HA -0.116 nan 4.640 nan 0.000 0.218 253 D C 0.142 176.331 176.300 -0.185 0.000 1.004 253 D CA -0.186 53.729 54.000 -0.142 0.000 0.880 253 D CB -0.836 39.885 40.800 -0.133 0.000 0.911 253 D HN 0.150 8.425 8.370 -0.109 0.030 0.528 254 I N 0.673 121.126 120.570 -0.195 0.000 2.428 254 I HA -0.020 nan 4.170 nan 0.000 0.289 254 I C -0.546 175.463 176.117 -0.180 0.000 1.019 254 I CA -0.337 60.832 61.300 -0.217 0.000 1.351 254 I CB 1.026 38.916 38.000 -0.183 0.000 1.412 254 I HN -0.634 7.307 8.210 -0.165 0.170 0.513 255 I N 7.547 128.025 120.570 -0.153 0.000 2.421 255 I HA -0.075 nan 4.170 nan 0.000 0.291 255 I C -1.298 174.725 176.117 -0.157 0.000 1.089 255 I CA 0.587 61.763 61.300 -0.208 0.000 1.354 255 I CB -0.773 37.195 38.000 -0.054 0.000 1.413 255 I HN 0.379 8.513 8.210 -0.128 0.000 0.513 256 R N 6.507 126.810 120.500 -0.328 0.000 2.338 256 R HA 0.607 nan 4.340 nan 0.000 0.317 256 R C -1.165 175.022 176.300 -0.189 0.000 0.968 256 R CA -1.347 54.658 56.100 -0.158 0.000 0.849 256 R CB 1.643 31.872 30.300 -0.120 0.000 1.128 256 R HN 0.623 8.581 8.270 -0.520 0.000 0.448 257 Y N 3.599 123.983 120.300 0.140 0.000 2.409 257 Y HA 0.768 nan 4.550 nan 0.000 0.339 257 Y C -1.513 174.476 175.900 0.148 0.000 1.033 257 Y CA -1.024 57.212 58.100 0.226 0.000 1.094 257 Y CB 3.821 42.437 38.460 0.260 0.000 1.210 257 Y HN 0.768 9.257 8.280 0.348 0.000 0.456 258 I N 1.760 122.495 120.570 0.273 0.000 2.533 258 I HA 0.713 nan 4.170 nan 0.000 0.290 258 I C -2.322 173.855 176.117 0.100 0.000 1.056 258 I CA -1.737 59.664 61.300 0.168 0.000 1.057 258 I CB 3.788 41.871 38.000 0.138 0.000 1.240 258 I HN 0.854 9.236 8.210 0.286 0.000 0.423 259 I N 8.225 128.825 120.570 0.049 0.000 2.354 259 I HA 0.553 nan 4.170 nan 0.000 0.286 259 I C -1.479 174.574 176.117 -0.106 0.000 1.007 259 I CA -1.476 59.795 61.300 -0.049 0.000 1.167 259 I CB 1.487 39.425 38.000 -0.104 0.000 1.320 259 I HN 1.018 9.278 8.210 0.084 0.000 0.458 260 G N 6.820 115.469 108.800 -0.251 0.000 2.335 260 G HA2 0.748 nan 3.960 nan 0.000 0.314 260 G HA3 0.748 nan 3.960 nan 0.000 0.314 260 G C -2.310 172.458 174.900 -0.220 0.000 1.129 260 G CA -1.535 43.261 45.100 -0.507 0.000 0.912 260 G HN 0.928 9.078 8.290 -0.234 0.000 0.443 261 I N 4.235 124.825 120.570 0.032 0.000 2.569 261 I HA 0.598 nan 4.170 nan 0.000 0.296 261 I C -0.444 175.666 176.117 -0.013 0.000 1.028 261 I CA -1.385 59.830 61.300 -0.142 0.000 1.082 261 I CB 2.790 40.412 38.000 -0.630 0.000 1.264 261 I HN 0.636 8.970 8.210 0.206 0.000 0.429 262 G N 3.823 112.560 108.800 -0.105 0.000 2.660 262 G HA2 -0.272 nan 3.960 nan 0.000 0.247 262 G HA3 -0.272 nan 3.960 nan 0.000 0.247 262 G C 0.257 175.209 174.900 0.086 0.000 1.328 262 G CA -0.320 44.787 45.100 0.013 0.000 0.884 262 G HN 0.353 8.554 8.290 -0.148 0.000 0.531 263 K N 1.154 121.571 120.400 0.028 0.000 2.152 263 K HA -0.373 nan 4.320 nan 0.000 0.206 263 K C 1.380 177.885 176.600 -0.160 0.000 1.048 263 K CA 2.801 59.042 56.287 -0.076 0.000 0.933 263 K CB -0.417 31.992 32.500 -0.151 0.000 0.721 263 K HN 0.440 8.730 8.250 0.066 0.000 0.447 264 H N -1.892 117.104 119.070 -0.124 0.000 2.545 264 H HA -0.157 nan 4.556 nan 0.000 0.282 264 H C 0.408 175.439 175.328 -0.496 0.000 1.020 264 H CA 2.070 57.919 56.048 -0.332 0.000 1.243 264 H CB -0.153 29.327 29.762 -0.469 0.000 1.377 264 H HN 0.092 8.314 8.280 -0.046 0.031 0.581 265 F N -2.701 117.321 119.950 0.120 0.000 2.908 265 F HA 0.233 nan 4.527 nan 0.000 0.328 265 F C -0.080 175.745 175.800 0.043 0.000 1.211 265 F CA -1.322 56.727 58.000 0.081 0.000 1.291 265 F CB -0.581 38.462 39.000 0.072 0.000 0.962 265 F HN -0.285 7.894 8.300 0.077 0.167 0.505 266 Q N 0.638 120.511 119.800 0.121 0.000 2.083 266 Q HA -0.121 nan 4.340 nan 0.000 0.198 266 Q C 0.472 176.521 176.000 0.080 0.000 0.969 266 Q CA 1.502 57.351 55.803 0.076 0.000 0.838 266 Q CB 0.224 28.975 28.738 0.022 0.000 0.900 266 Q HN -0.436 7.793 8.270 0.054 0.073 0.436 267 T N -4.066 110.537 114.554 0.082 0.000 2.913 267 T HA 0.165 nan 4.350 nan 0.000 0.287 267 T C 1.090 175.845 174.700 0.091 0.000 1.008 267 T CA -1.698 60.445 62.100 0.071 0.000 1.067 267 T CB 1.761 70.661 68.868 0.053 0.000 0.996 267 T HN -0.453 7.835 8.240 0.081 0.000 0.513 268 K N 2.112 122.551 120.400 0.065 0.000 2.097 268 K HA -0.377 nan 4.320 nan 0.000 0.206 268 K C 2.131 178.757 176.600 0.043 0.000 1.049 268 K CA 3.884 60.205 56.287 0.056 0.000 0.933 268 K CB -0.119 32.405 32.500 0.039 0.000 0.717 268 K HN 0.465 8.746 8.250 0.051 0.000 0.442 269 E N -0.944 119.281 120.200 0.041 0.000 2.051 269 E HA -0.288 nan 4.350 nan 0.000 0.192 269 E C 2.063 178.699 176.600 0.060 0.000 0.991 269 E CA 3.363 59.781 56.400 0.030 0.000 0.799 269 E CB -0.260 29.459 29.700 0.032 0.000 0.748 269 E HN 0.195 8.571 8.360 0.043 0.010 0.449 270 S N -0.422 115.349 115.700 0.119 0.000 2.368 270 S HA -0.350 nan 4.470 nan 0.000 0.225 270 S C 2.545 177.352 174.600 0.345 0.000 1.030 270 S CA 3.247 61.580 58.200 0.222 0.000 0.999 270 S CB -0.538 62.788 63.200 0.210 0.000 0.844 270 S HN -0.295 8.078 8.310 0.105 0.000 0.459 271 Q N 1.831 121.786 119.800 0.258 0.000 2.084 271 Q HA -0.309 nan 4.340 nan 0.000 0.202 271 Q C 2.928 178.905 176.000 -0.038 0.000 0.978 271 Q CA 3.086 58.975 55.803 0.143 0.000 0.844 271 Q CB -0.194 28.615 28.738 0.118 0.000 0.898 271 Q HN -0.510 7.875 8.270 0.206 0.009 0.426 272 E N -0.986 119.100 120.200 -0.191 0.000 2.118 272 E HA -0.286 nan 4.350 nan 0.000 0.195 272 E C 2.666 179.009 176.600 -0.429 0.000 0.992 272 E CA 2.753 58.790 56.400 -0.604 0.000 0.804 272 E CB -0.584 28.918 29.700 -0.331 0.000 0.741 272 E HN 0.041 8.355 8.360 -0.076 0.000 0.458 273 T N -2.501 111.982 114.554 -0.118 0.000 2.897 273 T HA -0.203 nan 4.350 nan 0.000 0.271 273 T C 1.747 176.408 174.700 -0.064 0.000 1.084 273 T CA 3.352 65.430 62.100 -0.037 0.000 1.123 273 T CB -0.791 68.147 68.868 0.116 0.000 0.865 273 T HN -0.399 7.805 8.240 -0.032 0.018 0.496 274 L N -0.131 121.116 121.223 0.040 0.000 2.270 274 L HA -0.164 nan 4.340 nan 0.000 0.210 274 L C 2.394 179.340 176.870 0.127 0.000 1.104 274 L CA 2.408 57.344 54.840 0.160 0.000 0.804 274 L CB -0.592 41.559 42.059 0.153 0.000 0.937 274 L HN -0.481 7.618 8.230 0.032 0.150 0.450 275 H N -0.691 118.326 119.070 -0.088 0.000 2.390 275 H HA -0.306 nan 4.556 nan 0.000 0.298 275 H C 2.191 177.423 175.328 -0.160 0.000 1.106 275 H CA 2.563 58.562 56.048 -0.083 0.000 1.297 275 H CB -1.012 28.717 29.762 -0.054 0.000 1.375 275 H HN -0.155 8.041 8.280 0.106 0.148 0.509 276 K N -0.364 119.917 120.400 -0.198 0.000 2.280 276 K HA -0.272 nan 4.320 nan 0.000 0.202 276 K C 1.289 177.680 176.600 -0.348 0.000 1.047 276 K CA 2.344 58.438 56.287 -0.322 0.000 0.942 276 K CB -0.855 31.378 32.500 -0.446 0.000 0.739 276 K HN -0.262 7.823 8.250 -0.250 0.015 0.457 277 F N -3.099 116.785 119.950 -0.110 0.000 2.473 277 F HA -0.060 nan 4.527 nan 0.000 0.294 277 F C -0.243 175.479 175.800 -0.129 0.000 1.103 277 F CA 0.420 58.319 58.000 -0.169 0.000 1.442 277 F CB 0.314 39.198 39.000 -0.193 0.000 1.097 277 F HN -0.424 7.497 8.300 -0.381 0.150 0.547 278 A N -2.313 120.540 122.820 0.054 0.000 2.269 278 A HA 0.325 nan 4.320 nan 0.000 0.319 278 A C -0.485 176.982 177.584 -0.195 0.000 1.110 278 A CA -1.646 50.361 52.037 -0.050 0.000 0.847 278 A CB 1.594 20.607 19.000 0.022 0.000 1.161 278 A HN -0.688 7.382 8.150 0.046 0.107 0.497 279 S N -0.092 115.321 115.700 -0.478 0.000 2.617 279 S HA -0.059 nan 4.470 nan 0.000 0.259 279 S C -0.582 173.781 174.600 -0.395 0.000 1.301 279 S CA 0.793 58.558 58.200 -0.725 0.000 0.984 279 S CB 0.700 62.926 63.200 -1.624 0.000 0.954 279 S HN 0.278 8.138 8.310 -0.579 0.102 0.572 280 K N -0.394 119.872 120.400 -0.222 0.000 2.208 280 K HA 0.341 nan 4.320 nan 0.000 0.247 280 K C -2.075 174.688 176.600 0.271 0.000 0.953 280 K CA -3.163 53.163 56.287 0.065 0.000 0.837 280 K CB 0.722 33.218 32.500 -0.006 0.000 1.131 280 K HN -0.046 8.017 8.250 -0.311 0.000 0.431 281 P HA 0.134 nan 4.420 nan 0.000 0.274 281 P C -0.485 176.871 177.300 0.092 0.000 1.231 281 P CA -0.806 62.351 63.100 0.095 0.000 0.790 281 P CB 1.884 33.602 31.700 0.029 0.000 0.951 282 A N 1.783 124.573 122.820 -0.050 0.000 2.019 282 A HA -0.289 nan 4.320 nan 0.000 0.219 282 A C 1.924 179.402 177.584 -0.176 0.000 1.164 282 A CA 3.036 54.943 52.037 -0.217 0.000 0.644 282 A CB -0.703 17.890 19.000 -0.677 0.000 0.805 282 A HN 0.568 8.682 8.150 -0.061 0.000 0.449 283 S N -3.539 112.092 115.700 -0.115 0.000 2.442 283 S HA -0.288 nan 4.470 nan 0.000 0.236 283 S C 1.331 175.871 174.600 -0.100 0.000 1.007 283 S CA 2.843 60.992 58.200 -0.085 0.000 0.965 283 S CB -0.597 62.571 63.200 -0.053 0.000 0.773 283 S HN 0.041 8.275 8.310 -0.087 0.024 0.504 284 E N -0.053 120.054 120.200 -0.155 0.000 2.206 284 E HA -0.039 nan 4.350 nan 0.000 0.195 284 E C 1.209 177.586 176.600 -0.371 0.000 0.935 284 E CA 1.480 57.686 56.400 -0.324 0.000 0.875 284 E CB 0.810 30.173 29.700 -0.562 0.000 0.841 284 E HN -0.576 7.545 8.360 -0.119 0.169 0.477 285 F N -3.595 116.314 119.950 -0.069 0.000 2.776 285 F HA 0.076 nan 4.527 nan 0.000 0.300 285 F C -0.879 174.925 175.800 0.007 0.000 1.116 285 F CA 1.676 59.611 58.000 -0.108 0.000 1.375 285 F CB 1.275 40.060 39.000 -0.358 0.000 1.109 285 F HN -0.586 7.701 8.300 -0.021 0.000 0.585 286 V N -0.235 119.729 119.914 0.082 0.000 2.384 286 V HA 0.281 nan 4.120 nan 0.000 0.287 286 V C -1.007 175.098 176.094 0.018 0.000 1.020 286 V CA -1.087 61.234 62.300 0.034 0.000 0.850 286 V CB 0.040 31.811 31.823 -0.086 0.000 0.987 286 V HN -0.375 7.819 8.190 0.007 0.000 0.436 287 K N 8.060 128.472 120.400 0.020 0.000 2.358 287 K HA 0.406 nan 4.320 nan 0.000 0.260 287 K C -1.878 174.679 176.600 -0.071 0.000 0.956 287 K CA -1.478 54.800 56.287 -0.017 0.000 0.834 287 K CB 2.100 34.593 32.500 -0.012 0.000 1.102 287 K HN 0.917 9.188 8.250 0.035 0.000 0.431 288 I N 4.060 124.593 120.570 -0.063 0.000 2.312 288 I HA 0.476 nan 4.170 nan 0.000 0.290 288 I C -0.535 175.545 176.117 -0.062 0.000 1.008 288 I CA -2.234 59.017 61.300 -0.082 0.000 1.226 288 I CB -0.276 37.706 38.000 -0.031 0.000 1.371 288 I HN 0.352 8.541 8.210 -0.035 0.000 0.468 289 L N 7.952 129.121 121.223 -0.089 0.000 2.322 289 L HA 0.311 nan 4.340 nan 0.000 0.281 289 L C 0.160 176.983 176.870 -0.078 0.000 1.014 289 L CA -1.566 53.218 54.840 -0.094 0.000 0.815 289 L CB 2.159 44.124 42.059 -0.156 0.000 1.247 289 L HN 0.868 9.029 8.230 -0.115 0.000 0.421 290 D N 1.456 121.829 120.400 -0.045 0.000 2.194 290 D HA -0.098 nan 4.640 nan 0.000 0.204 290 D C -0.358 175.915 176.300 -0.046 0.000 0.964 290 D CA 1.959 55.947 54.000 -0.021 0.000 0.846 290 D CB 0.138 40.941 40.800 0.004 0.000 0.962 290 D HN 0.284 8.631 8.370 -0.037 0.000 0.490 291 T N -6.689 107.824 114.554 -0.070 0.000 2.901 291 T HA 0.240 nan 4.350 nan 0.000 0.293 291 T C 0.219 174.851 174.700 -0.113 0.000 1.084 291 T CA -2.143 59.935 62.100 -0.037 0.000 1.008 291 T CB 2.717 71.617 68.868 0.054 0.000 1.170 291 T HN -0.704 7.496 8.240 -0.066 0.000 0.509 292 F N 0.547 120.516 119.950 0.031 0.000 2.325 292 F HA -0.192 nan 4.527 nan 0.000 0.299 292 F C 1.680 177.484 175.800 0.007 0.000 1.090 292 F CA 3.419 61.429 58.000 0.016 0.000 1.392 292 F CB -0.402 38.612 39.000 0.023 0.000 1.053 292 F HN 0.292 8.822 8.300 0.384 0.000 0.521 293 E N -0.055 120.244 120.200 0.166 0.000 2.204 293 E HA -0.239 nan 4.350 nan 0.000 0.195 293 E C 2.207 178.846 176.600 0.067 0.000 0.990 293 E CA 3.183 59.645 56.400 0.103 0.000 0.821 293 E CB -1.134 28.616 29.700 0.083 0.000 0.750 293 E HN 0.485 8.935 8.360 0.185 0.021 0.477 294 K N -0.609 119.810 120.400 0.033 0.000 2.442 294 K HA -0.187 nan 4.320 nan 0.000 0.198 294 K C 1.918 178.524 176.600 0.011 0.000 1.042 294 K CA 1.196 57.489 56.287 0.011 0.000 0.958 294 K CB -0.764 31.722 32.500 -0.024 0.000 0.766 294 K HN -0.627 7.497 8.250 0.024 0.140 0.474 295 L N -0.296 120.932 121.223 0.008 0.000 2.083 295 L HA -0.398 nan 4.340 nan 0.000 0.209 295 L C 1.702 178.687 176.870 0.192 0.000 1.083 295 L CA 3.322 58.165 54.840 0.005 0.000 0.752 295 L CB -0.482 41.574 42.059 -0.004 0.000 0.899 295 L HN -0.126 7.943 8.230 0.020 0.173 0.433 296 K N -1.514 118.987 120.400 0.168 0.000 2.097 296 K HA -0.318 nan 4.320 nan 0.000 0.206 296 K C 2.500 179.223 176.600 0.205 0.000 1.049 296 K CA 2.460 58.875 56.287 0.214 0.000 0.933 296 K CB -1.050 31.532 32.500 0.137 0.000 0.717 296 K HN -0.629 7.684 8.250 0.117 0.007 0.442 297 D N 0.291 120.765 120.400 0.124 0.000 2.097 297 D HA -0.251 nan 4.640 nan 0.000 0.195 297 D C 2.294 178.654 176.300 0.100 0.000 0.989 297 D CA 3.175 57.224 54.000 0.082 0.000 0.827 297 D CB -0.392 40.435 40.800 0.045 0.000 0.966 297 D HN -0.621 7.723 8.370 0.097 0.084 0.456 298 L N -0.190 121.108 121.223 0.125 0.000 2.042 298 L HA -0.302 nan 4.340 nan 0.000 0.210 298 L C 1.249 178.301 176.870 0.303 0.000 1.076 298 L CA 3.045 57.974 54.840 0.149 0.000 0.749 298 L CB -0.251 41.837 42.059 0.049 0.000 0.893 298 L HN 0.045 8.265 8.230 0.099 0.069 0.432 299 F N -0.877 119.227 119.950 0.257 0.000 2.134 299 F HA -0.385 nan 4.527 nan 0.000 0.299 299 F C 1.529 177.355 175.800 0.044 0.000 1.097 299 F CA 3.459 61.561 58.000 0.170 0.000 1.264 299 F CB -0.359 38.697 39.000 0.094 0.000 1.001 299 F HN 0.292 8.833 8.300 0.526 0.075 0.479 300 T N 1.973 116.478 114.554 -0.081 0.000 2.788 300 T HA -0.367 nan 4.350 nan 0.000 0.268 300 T C 2.480 177.078 174.700 -0.170 0.000 1.044 300 T CA 5.145 67.125 62.100 -0.199 0.000 1.139 300 T CB -0.594 68.237 68.868 -0.062 0.000 0.867 300 T HN -0.049 8.184 8.240 0.115 0.076 0.454 301 E N 1.173 121.331 120.200 -0.070 0.000 2.072 301 E HA -0.126 nan 4.350 nan 0.000 0.190 301 E C 2.608 179.166 176.600 -0.070 0.000 0.982 301 E CA 2.310 58.678 56.400 -0.054 0.000 0.803 301 E CB -0.602 29.093 29.700 -0.008 0.000 0.755 301 E HN -0.241 8.033 8.360 -0.009 0.080 0.453 302 L N -2.108 119.087 121.223 -0.048 0.000 2.131 302 L HA -0.221 nan 4.340 nan 0.000 0.210 302 L C 2.535 179.321 176.870 -0.141 0.000 1.092 302 L CA 3.177 57.990 54.840 -0.046 0.000 0.759 302 L CB -1.025 41.067 42.059 0.055 0.000 0.903 302 L HN -0.007 8.224 8.230 0.001 0.000 0.435 303 Q N -0.897 118.738 119.800 -0.276 0.000 2.167 303 Q HA -0.284 nan 4.340 nan 0.000 0.202 303 Q C 2.309 178.145 176.000 -0.272 0.000 0.970 303 Q CA 2.892 58.494 55.803 -0.335 0.000 0.855 303 Q CB -0.440 27.994 28.738 -0.506 0.000 0.911 303 Q HN -0.165 7.886 8.270 -0.339 0.016 0.438 304 K N -1.607 118.666 120.400 -0.212 0.000 2.442 304 K HA -0.209 nan 4.320 nan 0.000 0.198 304 K C 0.915 177.389 176.600 -0.210 0.000 1.044 304 K CA 1.452 57.631 56.287 -0.181 0.000 0.948 304 K CB -0.363 32.081 32.500 -0.094 0.000 0.762 304 K HN -0.481 7.522 8.250 -0.189 0.134 0.472 305 K N -2.912 117.381 120.400 -0.178 0.000 2.397 305 K HA 0.021 nan 4.320 nan 0.000 0.202 305 K C -0.148 176.325 176.600 -0.211 0.000 1.022 305 K CA -1.017 55.228 56.287 -0.070 0.000 1.141 305 K CB 0.087 32.620 32.500 0.054 0.000 0.857 305 K HN -0.544 7.414 8.250 -0.162 0.195 0.514 306 I N 2.019 122.316 120.570 -0.455 0.000 2.342 306 I HA -0.085 nan 4.170 nan 0.000 0.291 306 I C -0.808 174.939 176.117 -0.616 0.000 1.010 306 I CA 0.725 61.818 61.300 -0.345 0.000 1.308 306 I CB 0.585 38.442 38.000 -0.238 0.000 1.400 306 I HN -0.453 7.314 8.210 -0.470 0.161 0.488 307 Y N 5.000 125.312 120.300 0.021 0.000 2.562 307 Y HA 0.115 nan 4.550 nan 0.000 0.345 307 Y C -0.758 175.164 175.900 0.037 0.000 1.045 307 Y CA -1.069 57.045 58.100 0.023 0.000 1.028 307 Y CB 2.216 40.689 38.460 0.022 0.000 1.297 307 Y HN -0.011 8.339 8.280 0.117 0.000 0.463 308 V N 4.380 124.412 119.914 0.197 0.000 2.385 308 V HA 0.271 nan 4.120 nan 0.000 0.269 308 V C -0.642 175.525 176.094 0.123 0.000 1.043 308 V CA -0.215 62.161 62.300 0.128 0.000 0.906 308 V CB -0.504 31.372 31.823 0.088 0.000 0.995 308 V HN 0.231 8.549 8.190 0.215 0.000 0.467 309 I N 0.000 120.632 120.570 0.103 0.000 2.984 309 I HA 0.000 nan 4.170 nan 0.000 0.288 309 I CA 0.000 61.341 61.300 0.068 0.000 1.566 309 I CB 0.000 38.040 38.000 0.067 0.000 1.214 309 I HN 0.000 8.273 8.210 0.105 0.000 0.494