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 2nru_1_C DATA FIRST_RESID 164 DATA SEQUENCE RFHSFSFYEL KNVTNNFDER PISVGGNKMG EGGFGVVYKG YVNNTTVAVK DATA SEQUENCE KLAAMVDITT EELKQQFDQE IKVMAKCQHE NLVELLGFSS DGDDLCLVYV DATA SEQUENCE YMPNGSLLDR LSCLDGTPPL SWHMRCKIAQ GAANGINFLH ENHHIHRDIK DATA SEQUENCE SANILLDEAF TAKISDFGLA RASEKFAQTV MXXRIVGTTA YMAPEALRGE DATA SEQUENCE ITPKSDIYSF GVVLLEIITG LPAVDEHREP QLLLDIKEEI EDEEKTIEDY DATA SEQUENCE IDKKMNDADS TSVEAMYSVA SQCLHEKKNK RPDIKKVQQL LQEMT 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 164 R HA 0.000 nan 4.340 nan 0.000 0.208 164 R C 0.000 175.916 176.300 -0.640 0.000 0.893 164 R CA 0.000 55.744 56.100 -0.593 0.000 0.921 164 R CB 0.000 29.712 30.300 -0.980 0.000 0.687 165 F N 0.398 120.358 119.950 0.017 0.000 2.541 165 F HA 0.486 5.015 4.527 0.004 0.000 0.331 165 F C 1.035 176.793 175.800 -0.070 0.000 1.057 165 F CA -0.871 57.105 58.000 -0.040 0.000 0.975 165 F CB 1.025 39.983 39.000 -0.070 0.000 1.246 165 F HN -0.093 nan 8.300 nan 0.000 0.484 166 H N -0.465 118.592 119.070 -0.023 0.000 2.294 166 H HA 0.509 5.068 4.556 0.005 0.000 0.318 166 H C -0.971 174.114 175.328 -0.405 0.000 1.644 166 H CA -0.369 55.599 56.048 -0.133 0.000 1.466 166 H CB 1.166 30.915 29.762 -0.021 0.000 1.735 166 H HN 0.526 nan 8.280 nan 0.000 0.676 167 S N 1.175 116.434 115.700 -0.735 0.000 2.536 167 S HA 0.210 4.683 4.470 0.005 0.000 0.246 167 S C -1.446 172.928 174.600 -0.377 0.000 1.077 167 S CA -0.654 57.294 58.200 -0.421 0.000 1.091 167 S CB 0.159 63.251 63.200 -0.180 0.000 1.148 167 S HN 0.297 nan 8.310 nan 0.000 0.447 168 F N 1.549 121.377 119.950 -0.203 0.000 2.399 168 F HA 0.590 5.119 4.527 0.005 0.000 0.328 168 F C 1.190 176.975 175.800 -0.025 0.000 1.084 168 F CA -0.825 57.098 58.000 -0.129 0.000 1.053 168 F CB 0.957 39.913 39.000 -0.074 0.000 1.209 168 F HN 0.317 nan 8.300 nan 0.000 0.502 169 S N 2.249 117.986 115.700 0.062 0.000 2.601 169 S HA 0.172 4.645 4.470 0.005 0.000 0.271 169 S C 0.887 175.526 174.600 0.065 0.000 1.305 169 S CA -0.640 57.596 58.200 0.059 0.000 1.022 169 S CB 0.615 63.794 63.200 -0.036 0.000 0.940 169 S HN 0.640 nan 8.310 nan 0.000 0.525 170 F N 2.380 122.351 119.950 0.035 0.000 2.051 170 F HA -0.210 4.319 4.527 0.004 0.000 0.296 170 F C 2.270 178.100 175.800 0.051 0.000 1.122 170 F CA 2.022 60.078 58.000 0.094 0.000 1.201 170 F CB -0.546 38.539 39.000 0.141 0.000 0.978 170 F HN 0.861 nan 8.300 nan 0.000 0.472 171 Y N 1.179 121.524 120.300 0.076 0.000 2.062 171 Y HA -0.360 4.193 4.550 0.005 0.000 0.273 171 Y C 2.030 177.853 175.900 -0.128 0.000 1.206 171 Y CA 1.702 59.763 58.100 -0.064 0.000 1.125 171 Y CB -1.716 36.765 38.460 0.034 0.000 0.951 171 Y HN 0.325 nan 8.280 nan 0.000 0.501 172 E N 0.665 120.255 120.200 -1.016 0.000 2.136 172 E HA -0.262 4.090 4.350 0.005 0.000 0.208 172 E C 2.147 178.582 176.600 -0.275 0.000 1.035 172 E CA 2.276 58.332 56.400 -0.574 0.000 0.838 172 E CB -0.533 28.950 29.700 -0.362 0.000 0.748 172 E HN 0.637 nan 8.360 nan 0.000 0.459 173 L N 0.035 121.067 121.223 -0.318 0.000 2.307 173 L HA -0.008 4.335 4.340 0.005 0.000 0.211 173 L C 2.422 178.811 176.870 -0.801 0.000 1.099 173 L CA 0.392 55.011 54.840 -0.368 0.000 0.816 173 L CB -0.211 41.746 42.059 -0.169 0.000 0.952 173 L HN -0.014 nan 8.230 nan 0.000 0.455 174 K N 0.986 120.825 120.400 -0.935 0.000 1.987 174 K HA -0.225 4.097 4.320 0.005 0.000 0.216 174 K C 1.800 178.030 176.600 -0.616 0.000 1.051 174 K CA 2.252 57.931 56.287 -1.015 0.000 0.942 174 K CB -0.118 32.099 32.500 -0.470 0.000 0.722 174 K HN 0.146 nan 8.250 nan 0.000 0.444 175 N N -0.377 118.137 118.700 -0.310 0.000 2.446 175 N HA -0.087 4.656 4.740 0.005 0.000 0.179 175 N C 1.319 176.734 175.510 -0.158 0.000 1.054 175 N CA 0.476 53.418 53.050 -0.179 0.000 0.905 175 N CB 0.438 38.895 38.487 -0.050 0.000 0.973 175 N HN 0.106 nan 8.380 nan 0.000 0.448 176 V N -2.357 117.449 119.914 -0.180 0.000 3.141 176 V HA 0.001 4.124 4.120 0.005 0.000 0.265 176 V C 1.378 177.385 176.094 -0.145 0.000 1.126 176 V CA 1.684 63.914 62.300 -0.118 0.000 1.141 176 V CB -0.885 30.887 31.823 -0.085 0.000 0.743 176 V HN 0.373 nan 8.190 nan 0.000 0.492 177 T N -3.164 111.219 114.554 -0.285 0.000 3.084 177 T HA 0.263 4.616 4.350 0.005 0.000 0.270 177 T C 0.494 175.039 174.700 -0.257 0.000 1.008 177 T CA 0.149 62.078 62.100 -0.284 0.000 0.900 177 T CB -0.505 68.051 68.868 -0.520 0.000 1.084 177 T HN 0.470 nan 8.240 nan 0.000 0.538 178 N N 3.342 121.912 118.700 -0.217 0.000 2.727 178 N HA -0.161 4.582 4.740 0.005 0.000 0.251 178 N C -0.908 174.477 175.510 -0.208 0.000 1.040 178 N CA 0.842 53.794 53.050 -0.164 0.000 0.712 178 N CB -1.993 36.446 38.487 -0.081 0.000 0.912 178 N HN 0.652 nan 8.380 nan 0.000 0.545 179 N N -0.371 118.141 118.700 -0.314 0.000 2.667 179 N HA -0.238 4.505 4.740 0.005 0.000 0.263 179 N C -0.420 174.934 175.510 -0.259 0.000 1.038 179 N CA 1.240 54.113 53.050 -0.295 0.000 0.749 179 N CB -1.570 36.861 38.487 -0.093 0.000 0.892 179 N HN 0.539 nan 8.380 nan 0.000 0.546 180 F N -1.560 118.144 119.950 -0.411 0.000 2.694 180 F HA -0.243 4.286 4.527 0.004 0.000 0.215 180 F C 0.885 176.347 175.800 -0.562 0.000 1.032 180 F CA 0.542 58.046 58.000 -0.826 0.000 0.871 180 F CB -0.881 37.663 39.000 -0.760 0.000 0.776 180 F HN 0.217 nan 8.300 nan 0.000 0.850 181 D N 2.168 122.445 120.400 -0.203 0.000 2.368 181 D HA -0.034 4.609 4.640 0.005 0.000 0.268 181 D C 1.244 177.636 176.300 0.153 0.000 1.298 181 D CA 0.352 54.349 54.000 -0.005 0.000 0.938 181 D CB 0.516 41.323 40.800 0.013 0.000 1.101 181 D HN 0.434 nan 8.370 nan 0.000 0.509 182 E N 2.933 123.240 120.200 0.179 0.000 2.526 182 E HA -0.084 4.269 4.350 0.005 0.000 0.198 182 E C 0.633 177.347 176.600 0.190 0.000 1.091 182 E CA 0.049 56.622 56.400 0.288 0.000 0.880 182 E CB 0.201 30.038 29.700 0.228 0.000 0.873 182 E HN 0.431 nan 8.360 nan 0.000 0.527 183 R N 1.970 122.556 120.500 0.143 0.000 2.543 183 R HA 0.094 4.436 4.340 0.005 0.000 0.277 183 R C -2.465 173.900 176.300 0.108 0.000 1.074 183 R CA -1.564 54.597 56.100 0.102 0.000 1.076 183 R CB 0.435 30.779 30.300 0.074 0.000 0.993 183 R HN -0.206 nan 8.270 nan 0.000 0.459 184 P HA 0.015 nan 4.420 nan 0.000 0.271 184 P C 0.656 177.996 177.300 0.068 0.000 1.216 184 P CA -0.009 63.131 63.100 0.067 0.000 0.776 184 P CB 0.394 32.125 31.700 0.050 0.000 0.881 185 I N 0.773 121.384 120.570 0.068 0.000 2.335 185 I HA -0.267 3.905 4.170 0.005 0.000 0.251 185 I C 1.918 178.070 176.117 0.058 0.000 1.129 185 I CA 2.089 63.429 61.300 0.066 0.000 1.402 185 I CB -1.291 36.749 38.000 0.068 0.000 1.069 185 I HN 0.293 nan 8.210 nan 0.000 0.424 186 S N 2.008 117.739 115.700 0.053 0.000 2.423 186 S HA -0.160 4.313 4.470 0.005 0.000 0.238 186 S C 1.505 176.131 174.600 0.043 0.000 1.028 186 S CA 1.423 59.652 58.200 0.047 0.000 1.000 186 S CB -1.140 62.086 63.200 0.042 0.000 0.797 186 S HN 0.656 nan 8.310 nan 0.000 0.487 187 V N -3.830 116.110 119.914 0.044 0.000 2.991 187 V HA 0.814 4.937 4.120 0.005 0.000 0.355 187 V C 1.056 177.174 176.094 0.039 0.000 1.384 187 V CA -0.222 62.101 62.300 0.039 0.000 1.171 187 V CB -0.616 31.228 31.823 0.036 0.000 1.190 187 V HN 0.783 nan 8.190 nan 0.000 0.540 188 G N -0.590 108.236 108.800 0.044 0.000 2.157 188 G HA2 -0.114 3.849 3.960 0.005 0.000 0.239 188 G HA3 -0.114 3.849 3.960 0.005 0.000 0.239 188 G C 0.625 175.555 174.900 0.049 0.000 0.982 188 G CA 0.137 45.263 45.100 0.043 0.000 0.650 188 G HN 1.350 nan 8.290 nan 0.000 0.527 189 G N -0.775 108.060 108.800 0.060 0.000 2.504 189 G HA2 0.499 4.461 3.960 0.005 0.000 0.257 189 G HA3 0.499 4.461 3.960 0.005 0.000 0.257 189 G C 0.717 175.671 174.900 0.090 0.000 1.451 189 G CA 0.399 45.543 45.100 0.074 0.000 1.059 189 G HN 0.238 nan 8.290 nan 0.000 0.550 190 N N -1.258 117.525 118.700 0.137 0.000 2.239 190 N HA 0.030 4.773 4.740 0.005 0.000 0.208 190 N C 0.371 176.065 175.510 0.307 0.000 1.200 190 N CA -0.151 53.010 53.050 0.185 0.000 0.895 190 N CB 0.991 39.567 38.487 0.149 0.000 1.085 190 N HN 0.323 nan 8.380 nan 0.000 0.500 191 K N 1.606 122.192 120.400 0.311 0.000 2.339 191 K HA 0.191 4.513 4.320 0.005 0.000 0.286 191 K C 0.685 177.273 176.600 -0.020 0.000 1.050 191 K CA 0.045 56.390 56.287 0.096 0.000 0.956 191 K CB 0.795 33.379 32.500 0.140 0.000 0.990 191 K HN -0.024 nan 8.250 nan 0.000 0.475 192 M N 2.070 121.595 119.600 -0.126 0.000 2.800 192 M HA 0.200 4.683 4.480 0.005 0.000 0.257 192 M C 0.810 177.060 176.300 -0.083 0.000 1.309 192 M CA 0.192 55.459 55.300 -0.055 0.000 1.202 192 M CB 1.135 33.733 32.600 -0.003 0.000 1.273 192 M HN 0.699 nan 8.290 nan 0.000 0.528 193 G N 0.403 109.108 108.800 -0.157 0.000 2.719 193 G HA2 0.533 4.496 3.960 0.005 0.000 0.298 193 G HA3 0.533 4.496 3.960 0.005 0.000 0.298 193 G C -1.557 173.262 174.900 -0.134 0.000 1.411 193 G CA -0.405 44.626 45.100 -0.116 0.000 0.991 193 G HN -0.057 nan 8.290 nan 0.000 0.509 194 E N 0.083 120.240 120.200 -0.072 0.000 2.176 194 E HA 0.599 4.952 4.350 0.005 0.000 0.267 194 E C 0.701 177.293 176.600 -0.014 0.000 0.893 194 E CA 0.298 56.670 56.400 -0.046 0.000 0.761 194 E CB 1.739 31.427 29.700 -0.021 0.000 1.133 194 E HN 1.226 nan 8.360 nan 0.000 0.409 195 G N 2.672 111.472 108.800 -0.000 0.000 2.491 195 G HA2 -0.237 3.726 3.960 0.005 0.000 0.203 195 G HA3 -0.237 3.726 3.960 0.005 0.000 0.203 195 G C 0.720 175.665 174.900 0.074 0.000 1.052 195 G CA -0.309 44.810 45.100 0.031 0.000 0.675 195 G HN 0.661 nan 8.290 nan 0.000 0.504 196 G N 1.881 110.731 108.800 0.084 0.000 2.526 196 G HA2 0.465 4.427 3.960 0.005 0.000 0.293 196 G HA3 0.465 4.427 3.960 0.005 0.000 0.293 196 G C 0.936 176.079 174.900 0.404 0.000 0.882 196 G CA 0.542 45.767 45.100 0.209 0.000 1.656 196 G HN 1.771 nan 8.290 nan 0.000 0.474 197 F N 0.380 120.323 119.950 -0.013 0.000 2.923 197 F HA -0.202 4.328 4.527 0.004 0.000 0.239 197 F C 0.684 176.491 175.800 0.010 0.000 1.008 197 F CA 0.124 58.125 58.000 0.001 0.000 0.792 197 F CB -1.529 37.476 39.000 0.007 0.000 0.751 197 F HN 0.904 nan 8.300 nan 0.000 0.703 198 G N -1.929 106.859 108.800 -0.021 0.000 2.356 198 G HA2 0.487 4.450 3.960 0.005 0.000 0.281 198 G HA3 0.487 4.450 3.960 0.005 0.000 0.281 198 G C -1.448 173.411 174.900 -0.068 0.000 1.246 198 G CA -0.148 44.902 45.100 -0.083 0.000 0.889 198 G HN 0.878 nan 8.290 nan 0.000 0.486 199 V N -0.579 119.283 119.914 -0.087 0.000 2.876 199 V HA 0.784 4.906 4.120 0.005 0.000 0.312 199 V C -1.009 174.932 176.094 -0.256 0.000 1.085 199 V CA -0.669 61.530 62.300 -0.168 0.000 0.945 199 V CB 1.993 33.741 31.823 -0.124 0.000 1.017 199 V HN 1.001 nan 8.190 nan 0.000 0.428 200 V N 6.445 126.114 119.914 -0.408 0.000 2.487 200 V HA 0.593 4.716 4.120 0.005 0.000 0.298 200 V C -1.352 174.456 176.094 -0.476 0.000 1.028 200 V CA -0.614 61.513 62.300 -0.288 0.000 0.860 200 V CB 1.486 33.235 31.823 -0.123 0.000 0.991 200 V HN 0.822 nan 8.190 nan 0.000 0.427 201 Y N 2.194 122.545 120.300 0.085 0.000 2.391 201 Y HA 0.516 5.069 4.550 0.005 0.000 0.341 201 Y C 0.232 176.124 175.900 -0.013 0.000 0.965 201 Y CA -0.829 57.308 58.100 0.062 0.000 1.067 201 Y CB 1.861 40.392 38.460 0.118 0.000 1.199 201 Y HN 0.517 nan 8.280 nan 0.000 0.450 202 K N 1.561 122.002 120.400 0.069 0.000 2.202 202 K HA 0.686 5.009 4.320 0.005 0.000 0.264 202 K C -0.049 176.445 176.600 -0.177 0.000 1.010 202 K CA -0.029 56.152 56.287 -0.177 0.000 0.940 202 K CB 0.566 32.896 32.500 -0.284 0.000 0.983 202 K HN 0.981 nan 8.250 nan 0.000 0.475 203 G N 1.557 110.140 108.800 -0.363 0.000 2.506 203 G HA2 0.333 4.296 3.960 0.005 0.000 0.292 203 G HA3 0.333 4.296 3.960 0.005 0.000 0.292 203 G C -2.157 172.503 174.900 -0.400 0.000 1.425 203 G CA -0.798 44.158 45.100 -0.241 0.000 0.788 203 G HN 0.502 nan 8.290 nan 0.000 0.490 204 Y N -0.476 119.763 120.300 -0.103 0.000 2.341 204 Y HA 0.552 5.105 4.550 0.004 0.000 0.338 204 Y C 0.040 175.915 175.900 -0.040 0.000 0.965 204 Y CA -0.996 57.059 58.100 -0.075 0.000 1.108 204 Y CB 2.706 41.125 38.460 -0.068 0.000 1.180 204 Y HN 0.263 nan 8.280 nan 0.000 0.458 205 V N 4.162 124.138 119.914 0.104 0.000 2.275 205 V HA 0.190 4.313 4.120 0.005 0.000 0.272 205 V C -0.057 176.098 176.094 0.101 0.000 1.028 205 V CA -0.638 61.726 62.300 0.106 0.000 0.810 205 V CB 0.523 32.423 31.823 0.129 0.000 1.043 205 V HN 0.931 nan 8.190 nan 0.000 0.453 206 N N 5.165 123.916 118.700 0.084 0.000 2.814 206 N HA -0.195 4.547 4.740 0.005 0.000 0.247 206 N C 0.646 176.193 175.510 0.062 0.000 1.089 206 N CA 1.025 54.109 53.050 0.057 0.000 0.682 206 N CB -1.205 37.310 38.487 0.046 0.000 0.970 206 N HN 0.783 nan 8.380 nan 0.000 0.554 207 N N -3.331 115.418 118.700 0.082 0.000 2.951 207 N HA -0.176 4.567 4.740 0.005 0.000 0.218 207 N C -0.795 174.795 175.510 0.135 0.000 0.858 207 N CA 1.922 55.030 53.050 0.097 0.000 1.050 207 N CB -1.621 36.896 38.487 0.049 0.000 1.012 207 N HN 0.622 nan 8.380 nan 0.000 0.611 208 T N 2.459 117.078 114.554 0.107 0.000 2.739 208 T HA 0.274 4.626 4.350 0.005 0.000 0.298 208 T C 0.216 174.939 174.700 0.038 0.000 0.929 208 T CA -0.076 62.072 62.100 0.081 0.000 1.014 208 T CB 0.456 69.362 68.868 0.062 0.000 0.914 208 T HN 0.094 nan 8.240 nan 0.000 0.509 209 T N 4.096 118.634 114.554 -0.027 0.000 2.831 209 T HA 0.295 4.647 4.350 0.005 0.000 0.291 209 T C 0.772 175.383 174.700 -0.148 0.000 0.981 209 T CA -0.572 61.330 62.100 -0.330 0.000 1.174 209 T CB -0.170 68.390 68.868 -0.513 0.000 0.929 209 T HN 0.542 nan 8.240 nan 0.000 0.532 210 V N -0.082 119.715 119.914 -0.195 0.000 3.103 210 V HA 0.987 5.110 4.120 0.005 0.000 0.318 210 V C -0.199 175.890 176.094 -0.009 0.000 1.114 210 V CA -1.757 60.514 62.300 -0.048 0.000 1.020 210 V CB 1.746 33.526 31.823 -0.072 0.000 1.085 210 V HN 0.971 nan 8.190 nan 0.000 0.446 211 A N 1.373 124.256 122.820 0.105 0.000 2.271 211 A HA 0.775 5.097 4.320 0.005 0.000 0.317 211 A C -0.565 177.109 177.584 0.149 0.000 1.245 211 A CA -0.570 51.560 52.037 0.157 0.000 0.857 211 A CB 1.012 20.137 19.000 0.208 0.000 1.175 211 A HN 1.271 nan 8.150 nan 0.000 0.512 212 V N 3.999 123.992 119.914 0.132 0.000 2.294 212 V HA 0.289 4.412 4.120 0.005 0.000 0.272 212 V C 0.317 176.542 176.094 0.218 0.000 1.027 212 V CA -0.590 61.808 62.300 0.164 0.000 0.823 212 V CB 0.960 32.899 31.823 0.193 0.000 1.030 212 V HN 0.830 nan 8.190 nan 0.000 0.457 213 K N 5.056 125.567 120.400 0.184 0.000 2.268 213 K HA 0.331 4.654 4.320 0.005 0.000 0.276 213 K C -0.318 176.331 176.600 0.081 0.000 1.080 213 K CA -0.499 55.852 56.287 0.107 0.000 0.910 213 K CB 0.703 33.264 32.500 0.102 0.000 1.163 213 K HN 0.584 nan 8.250 nan 0.000 0.465 214 K N 6.264 126.712 120.400 0.080 0.000 2.253 214 K HA 0.237 4.560 4.320 0.005 0.000 0.277 214 K C -0.258 176.309 176.600 -0.055 0.000 1.053 214 K CA -0.483 55.831 56.287 0.044 0.000 0.892 214 K CB 0.620 33.143 32.500 0.039 0.000 1.102 214 K HN 0.565 nan 8.250 nan 0.000 0.469 215 L N 2.886 124.059 121.223 -0.084 0.000 2.418 215 L HA 0.510 4.853 4.340 0.005 0.000 0.265 215 L C 0.018 176.836 176.870 -0.086 0.000 1.143 215 L CA -0.480 54.280 54.840 -0.132 0.000 0.809 215 L CB 1.418 43.398 42.059 -0.131 0.000 1.124 215 L HN 0.760 nan 8.230 nan 0.000 0.456 216 A N 1.741 124.529 122.820 -0.054 0.000 2.547 216 A HA 0.737 5.060 4.320 0.005 0.000 0.297 216 A C -0.738 176.844 177.584 -0.003 0.000 1.056 216 A CA -0.525 51.492 52.037 -0.034 0.000 0.688 216 A CB 1.499 20.485 19.000 -0.023 0.000 1.282 216 A HN 0.726 nan 8.150 nan 0.000 0.400 217 A N 2.903 125.716 122.820 -0.013 0.000 2.409 217 A HA 0.614 4.937 4.320 0.005 0.000 0.267 217 A C -0.109 177.481 177.584 0.010 0.000 1.127 217 A CA 0.152 52.188 52.037 -0.001 0.000 0.795 217 A CB -0.309 18.681 19.000 -0.017 0.000 1.061 217 A HN 0.725 nan 8.150 nan 0.000 0.502 218 M N 3.180 122.794 119.600 0.023 0.000 2.253 218 M HA 0.234 4.717 4.480 0.005 0.000 0.314 218 M C -0.332 175.977 176.300 0.016 0.000 1.019 218 M CA -0.992 54.321 55.300 0.022 0.000 0.932 218 M CB 1.116 33.737 32.600 0.035 0.000 1.606 218 M HN 0.260 nan 8.290 nan 0.000 0.430 219 V N 3.766 123.686 119.914 0.010 0.000 2.415 219 V HA -0.005 4.118 4.120 0.005 0.000 0.252 219 V C 0.585 176.683 176.094 0.007 0.000 1.043 219 V CA 1.247 63.551 62.300 0.006 0.000 1.149 219 V CB -1.241 30.585 31.823 0.004 0.000 1.143 219 V HN 1.065 nan 8.190 nan 0.000 0.478 220 D N 2.208 122.612 120.400 0.007 0.000 2.092 220 D HA 0.008 4.651 4.640 0.005 0.000 0.775 220 D C -0.106 176.196 176.300 0.004 0.000 0.464 220 D CA 0.068 54.070 54.000 0.005 0.000 1.291 220 D CB 0.003 40.806 40.800 0.006 0.000 1.165 220 D HN 0.524 nan 8.370 nan 0.000 0.355 221 I N 0.386 120.962 120.570 0.009 0.000 2.647 221 I HA 0.623 4.796 4.170 0.005 0.000 0.295 221 I C 0.282 176.405 176.117 0.009 0.000 1.078 221 I CA -0.821 60.486 61.300 0.011 0.000 1.048 221 I CB 2.026 40.039 38.000 0.022 0.000 1.239 221 I HN -0.188 nan 8.210 nan 0.000 0.421 222 T N 1.308 115.865 114.554 0.005 0.000 2.734 222 T HA 0.080 4.433 4.350 0.005 0.000 0.314 222 T C 0.842 175.540 174.700 -0.004 0.000 1.057 222 T CA -0.323 61.776 62.100 -0.002 0.000 1.047 222 T CB 0.075 68.940 68.868 -0.005 0.000 0.991 222 T HN 0.729 nan 8.240 nan 0.000 0.540 223 T N 1.312 115.856 114.554 -0.016 0.000 3.535 223 T HA 0.189 4.541 4.350 0.005 0.000 0.238 223 T C 0.792 175.471 174.700 -0.035 0.000 0.909 223 T CA -0.014 62.068 62.100 -0.031 0.000 0.928 223 T CB -0.471 68.372 68.868 -0.042 0.000 1.134 223 T HN 0.770 nan 8.240 nan 0.000 0.627 224 E N -0.433 119.755 120.200 -0.020 0.000 2.371 224 E HA -0.006 4.347 4.350 0.005 0.000 0.174 224 E C 0.981 177.581 176.600 -0.000 0.000 0.913 224 E CA 0.194 56.584 56.400 -0.018 0.000 1.371 224 E CB 0.441 30.131 29.700 -0.018 0.000 1.791 224 E HN 0.180 nan 8.360 nan 0.000 0.765 225 E N 0.521 120.726 120.200 0.007 0.000 2.140 225 E HA 0.038 4.391 4.350 0.005 0.000 0.191 225 E C 1.812 178.440 176.600 0.046 0.000 0.973 225 E CA 0.393 56.805 56.400 0.020 0.000 0.829 225 E CB 0.145 29.853 29.700 0.014 0.000 0.781 225 E HN 0.150 nan 8.360 nan 0.000 0.466 226 L N 1.264 122.516 121.223 0.049 0.000 2.083 226 L HA -0.123 4.219 4.340 0.005 0.000 0.209 226 L C 2.121 179.045 176.870 0.092 0.000 1.083 226 L CA 1.874 56.767 54.840 0.089 0.000 0.752 226 L CB -0.499 41.589 42.059 0.047 0.000 0.899 226 L HN 0.069 nan 8.230 nan 0.000 0.433 227 K N -1.513 118.900 120.400 0.022 0.000 2.057 227 K HA -0.200 4.123 4.320 0.005 0.000 0.207 227 K C 2.055 178.730 176.600 0.125 0.000 1.049 227 K CA 1.335 57.630 56.287 0.014 0.000 0.931 227 K CB -0.166 32.305 32.500 -0.048 0.000 0.714 227 K HN 0.296 nan 8.250 nan 0.000 0.440 228 Q N 0.578 120.431 119.800 0.088 0.000 2.170 228 Q HA -0.170 4.173 4.340 0.005 0.000 0.203 228 Q C 2.095 178.161 176.000 0.111 0.000 0.976 228 Q CA 1.534 57.389 55.803 0.085 0.000 0.858 228 Q CB 0.039 28.805 28.738 0.047 0.000 0.907 228 Q HN 0.562 nan 8.270 nan 0.000 0.433 229 Q N -0.925 118.961 119.800 0.145 0.000 2.137 229 Q HA -0.097 4.246 4.340 0.005 0.000 0.198 229 Q C 1.901 178.076 176.000 0.291 0.000 0.960 229 Q CA 0.815 56.724 55.803 0.176 0.000 0.847 229 Q CB -0.143 28.714 28.738 0.199 0.000 0.915 229 Q HN 0.326 nan 8.270 nan 0.000 0.448 230 F N 2.051 122.083 119.950 0.137 0.000 2.146 230 F HA -0.149 4.381 4.527 0.005 0.000 0.298 230 F C 1.254 177.060 175.800 0.010 0.000 1.096 230 F CA 1.601 59.645 58.000 0.075 0.000 1.275 230 F CB -0.063 38.935 39.000 -0.004 0.000 1.008 230 F HN -0.052 nan 8.300 nan 0.000 0.480 231 D N -0.358 120.180 120.400 0.231 0.000 2.224 231 D HA -0.132 4.511 4.640 0.005 0.000 0.205 231 D C 2.081 178.372 176.300 -0.015 0.000 0.965 231 D CA 0.979 55.014 54.000 0.058 0.000 0.852 231 D CB -0.137 40.751 40.800 0.146 0.000 0.947 231 D HN 0.364 nan 8.370 nan 0.000 0.494 232 Q N 0.690 120.506 119.800 0.026 0.000 2.096 232 Q HA -0.121 4.221 4.340 0.005 0.000 0.197 232 Q C 1.806 177.801 176.000 -0.008 0.000 0.964 232 Q CA 1.389 57.202 55.803 0.015 0.000 0.838 232 Q CB -0.152 28.603 28.738 0.028 0.000 0.906 232 Q HN 0.130 nan 8.270 nan 0.000 0.444 233 E N 0.225 120.435 120.200 0.018 0.000 2.086 233 E HA -0.206 4.147 4.350 0.005 0.000 0.200 233 E C 1.689 178.238 176.600 -0.084 0.000 1.012 233 E CA 1.966 58.395 56.400 0.049 0.000 0.812 233 E CB -0.448 29.309 29.700 0.095 0.000 0.743 233 E HN 0.572 nan 8.360 nan 0.000 0.453 234 I N 0.038 120.491 120.570 -0.196 0.000 2.315 234 I HA -0.226 3.946 4.170 0.005 0.000 0.248 234 I C 2.463 178.533 176.117 -0.079 0.000 1.117 234 I CA 1.092 62.243 61.300 -0.248 0.000 1.404 234 I CB -0.188 37.609 38.000 -0.338 0.000 1.071 234 I HN 0.083 nan 8.210 nan 0.000 0.419 235 K N 0.206 120.584 120.400 -0.037 0.000 2.097 235 K HA -0.139 4.184 4.320 0.005 0.000 0.206 235 K C 2.035 178.627 176.600 -0.012 0.000 1.049 235 K CA 1.213 57.511 56.287 0.019 0.000 0.933 235 K CB 0.017 32.533 32.500 0.028 0.000 0.717 235 K HN 0.149 nan 8.250 nan 0.000 0.442 236 V N 0.935 120.771 119.914 -0.131 0.000 2.379 236 V HA -0.200 3.923 4.120 0.005 0.000 0.245 236 V C 2.200 178.157 176.094 -0.228 0.000 1.044 236 V CA 1.306 63.409 62.300 -0.328 0.000 1.036 236 V CB -0.211 31.278 31.823 -0.556 0.000 0.664 236 V HN 0.357 nan 8.190 nan 0.000 0.453 237 M N -0.356 119.153 119.600 -0.151 0.000 2.349 237 M HA 0.028 4.511 4.480 0.005 0.000 0.266 237 M C 2.314 178.791 176.300 0.295 0.000 1.076 237 M CA 1.595 56.888 55.300 -0.011 0.000 1.126 237 M CB -1.051 31.506 32.600 -0.073 0.000 1.392 237 M HN 0.407 nan 8.290 nan 0.000 0.440 238 A N 0.352 123.375 122.820 0.339 0.000 1.930 238 A HA -0.141 4.182 4.320 0.005 0.000 0.217 238 A C 2.240 179.934 177.584 0.182 0.000 1.175 238 A CA 1.533 53.803 52.037 0.387 0.000 0.627 238 A CB -0.289 18.921 19.000 0.350 0.000 0.815 238 A HN 0.393 nan 8.150 nan 0.000 0.443 239 K N -1.805 118.678 120.400 0.137 0.000 2.284 239 K HA 0.122 4.445 4.320 0.005 0.000 0.198 239 K C -0.422 176.272 176.600 0.156 0.000 1.048 239 K CA 0.418 56.781 56.287 0.128 0.000 0.987 239 K CB 0.267 32.855 32.500 0.146 0.000 0.800 239 K HN 0.425 nan 8.250 nan 0.000 0.486 240 C N 1.823 121.213 119.300 0.151 0.000 2.321 240 C HA 0.421 4.884 4.460 0.005 0.000 0.323 240 C C -0.987 174.133 174.990 0.216 0.000 1.191 240 C CA -1.124 58.065 59.018 0.284 0.000 1.455 240 C CB 0.360 28.212 27.740 0.186 0.000 2.083 240 C HN 0.288 nan 8.230 nan 0.000 0.442 241 Q N 2.691 122.626 119.800 0.226 0.000 2.331 241 Q HA 0.679 5.021 4.340 0.005 0.000 0.267 241 Q C -0.367 175.558 176.000 -0.125 0.000 1.006 241 Q CA -0.109 55.733 55.803 0.066 0.000 0.818 241 Q CB 1.623 30.392 28.738 0.051 0.000 1.276 241 Q HN 0.847 nan 8.270 nan 0.000 0.450 242 H N 0.837 119.734 119.070 -0.289 0.000 3.094 242 H HA 0.056 4.615 4.556 0.004 0.000 0.335 242 H C -0.234 174.967 175.328 -0.212 0.000 1.254 242 H CA -0.209 55.559 56.048 -0.467 0.000 1.240 242 H CB 1.585 30.822 29.762 -0.875 0.000 1.936 242 H HN 0.866 nan 8.280 nan 0.000 0.536 243 E N 1.586 121.528 120.200 -0.430 0.000 2.268 243 E HA -0.130 4.223 4.350 0.005 0.000 0.195 243 E C -0.055 176.552 176.600 0.013 0.000 0.995 243 E CA 1.297 57.589 56.400 -0.180 0.000 0.836 243 E CB -0.038 29.519 29.700 -0.239 0.000 0.763 243 E HN 0.425 nan 8.360 nan 0.000 0.491 244 N N 0.506 119.357 118.700 0.250 0.000 2.295 244 N HA 0.234 4.977 4.740 0.005 0.000 0.221 244 N C -0.884 174.719 175.510 0.155 0.000 1.129 244 N CA -0.058 53.111 53.050 0.198 0.000 0.836 244 N CB 0.465 39.061 38.487 0.181 0.000 1.040 244 N HN 0.063 nan 8.380 nan 0.000 0.494 245 L N 0.474 121.798 121.223 0.168 0.000 2.354 245 L HA 0.525 4.867 4.340 0.005 0.000 0.269 245 L C 0.352 177.324 176.870 0.169 0.000 1.005 245 L CA -1.536 53.427 54.840 0.204 0.000 0.819 245 L CB 1.639 43.822 42.059 0.206 0.000 1.311 245 L HN -0.097 nan 8.230 nan 0.000 0.423 246 V N -0.919 119.117 119.914 0.202 0.000 3.178 246 V HA 0.165 4.288 4.120 0.005 0.000 0.306 246 V C -0.043 176.195 176.094 0.240 0.000 1.107 246 V CA -0.313 62.083 62.300 0.160 0.000 1.195 246 V CB 0.846 32.687 31.823 0.030 0.000 0.993 246 V HN 0.937 nan 8.190 nan 0.000 0.493 247 E N 2.309 122.661 120.200 0.252 0.000 2.145 247 E HA 0.467 4.820 4.350 0.005 0.000 0.270 247 E C -1.193 175.600 176.600 0.322 0.000 0.906 247 E CA -1.016 55.533 56.400 0.249 0.000 0.761 247 E CB 1.744 31.540 29.700 0.160 0.000 1.116 247 E HN 0.829 nan 8.360 nan 0.000 0.408 248 L N 6.070 127.431 121.223 0.231 0.000 2.315 248 L HA 0.194 4.537 4.340 0.005 0.000 0.283 248 L C 0.026 176.928 176.870 0.054 0.000 1.089 248 L CA 0.338 55.115 54.840 -0.104 0.000 0.833 248 L CB 0.558 42.374 42.059 -0.403 0.000 1.170 248 L HN 0.831 nan 8.230 nan 0.000 0.442 249 L N 4.501 125.700 121.223 -0.040 0.000 2.130 249 L HA 0.377 4.720 4.340 0.005 0.000 0.200 249 L C 1.249 178.204 176.870 0.141 0.000 1.075 249 L CA 0.872 55.772 54.840 0.099 0.000 0.768 249 L CB -0.459 41.637 42.059 0.061 0.000 0.933 249 L HN 0.845 nan 8.230 nan 0.000 0.451 250 G N -1.562 107.188 108.800 -0.082 0.000 2.726 250 G HA2 0.452 4.415 3.960 0.005 0.000 0.198 250 G HA3 0.452 4.415 3.960 0.005 0.000 0.198 250 G C -1.636 173.073 174.900 -0.318 0.000 1.195 250 G CA 0.079 45.041 45.100 -0.230 0.000 0.951 250 G HN 0.045 nan 8.290 nan 0.000 0.532 251 F N -1.305 118.673 119.950 0.046 0.000 2.926 251 F HA 0.787 5.317 4.527 0.004 0.000 0.321 251 F C -0.708 175.203 175.800 0.185 0.000 1.168 251 F CA -1.237 56.776 58.000 0.022 0.000 0.890 251 F CB 1.231 40.251 39.000 0.034 0.000 1.357 251 F HN 1.008 nan 8.300 nan 0.000 0.468 252 S N -0.524 115.530 115.700 0.591 0.000 2.672 252 S HA 0.517 4.989 4.470 0.005 0.000 0.291 252 S C -0.441 174.342 174.600 0.304 0.000 1.145 252 S CA 0.044 58.548 58.200 0.507 0.000 1.013 252 S CB 1.151 64.584 63.200 0.389 0.000 1.017 252 S HN 1.480 nan 8.310 nan 0.000 0.487 253 S N 0.605 116.408 115.700 0.172 0.000 2.677 253 S HA 0.324 4.797 4.470 0.005 0.000 0.246 253 S C -0.154 174.408 174.600 -0.063 0.000 1.005 253 S CA -0.202 57.929 58.200 -0.115 0.000 1.062 253 S CB -1.046 62.009 63.200 -0.242 0.000 0.778 253 S HN 0.901 nan 8.310 nan 0.000 0.461 254 D N -1.516 118.902 120.400 0.029 0.000 2.566 254 D HA 0.604 5.247 4.640 0.005 0.000 0.254 254 D C 0.826 177.114 176.300 -0.019 0.000 1.090 254 D CA -0.181 53.829 54.000 0.017 0.000 1.034 254 D CB 0.391 41.247 40.800 0.093 0.000 1.434 254 D HN 0.226 nan 8.370 nan 0.000 0.509 255 G N -0.167 108.602 108.800 -0.051 0.000 2.203 255 G HA2 -0.276 3.687 3.960 0.005 0.000 0.263 255 G HA3 -0.276 3.687 3.960 0.005 0.000 0.263 255 G C -0.118 174.374 174.900 -0.680 0.000 1.012 255 G CA 0.231 45.149 45.100 -0.303 0.000 0.749 255 G HN 0.804 nan 8.290 nan 0.000 0.512 256 D N -0.161 120.015 120.400 -0.374 0.000 4.428 256 D HA -0.004 4.639 4.640 0.005 0.000 0.170 256 D C 0.937 176.977 176.300 -0.433 0.000 1.041 256 D CA 1.737 55.527 54.000 -0.350 0.000 0.673 256 D CB 0.339 41.003 40.800 -0.226 0.000 1.183 256 D HN 0.427 nan 8.370 nan 0.000 0.623 257 D N 1.155 121.331 120.400 -0.373 0.000 1.555 257 D HA 0.020 4.663 4.640 0.005 0.000 0.725 257 D C -0.150 176.031 176.300 -0.199 0.000 0.683 257 D CA -0.014 53.813 54.000 -0.288 0.000 1.214 257 D CB 0.255 40.849 40.800 -0.343 0.000 1.335 257 D HN 0.422 nan 8.370 nan 0.000 0.468 258 L N 0.997 122.110 121.223 -0.183 0.000 2.178 258 L HA -0.150 4.193 4.340 0.005 0.000 0.544 258 L C -1.007 175.912 176.870 0.081 0.000 1.001 258 L CA -0.193 54.575 54.840 -0.119 0.000 1.227 258 L CB -1.385 40.483 42.059 -0.318 0.000 1.826 258 L HN 0.255 nan 8.230 nan 0.000 0.953 259 C N 4.696 124.131 119.300 0.225 0.000 2.561 259 C HA 0.907 5.370 4.460 0.005 0.000 0.319 259 C C 0.199 175.347 174.990 0.263 0.000 1.198 259 C CA -0.704 58.458 59.018 0.240 0.000 1.665 259 C CB 1.733 29.635 27.740 0.270 0.000 2.258 259 C HN 0.564 nan 8.230 nan 0.000 0.493 260 L N 2.131 123.424 121.223 0.117 0.000 2.385 260 L HA 0.715 5.058 4.340 0.005 0.000 0.273 260 L C -0.773 175.971 176.870 -0.210 0.000 0.990 260 L CA -0.402 54.389 54.840 -0.082 0.000 0.821 260 L CB 1.800 43.782 42.059 -0.128 0.000 1.279 260 L HN 0.382 nan 8.230 nan 0.000 0.412 261 V N 3.006 122.658 119.914 -0.437 0.000 2.459 261 V HA 0.523 4.646 4.120 0.005 0.000 0.295 261 V C -0.934 174.891 176.094 -0.449 0.000 1.029 261 V CA -0.552 61.525 62.300 -0.373 0.000 0.874 261 V CB 1.462 32.961 31.823 -0.540 0.000 0.985 261 V HN 0.480 nan 8.190 nan 0.000 0.438 262 Y N 1.797 122.069 120.300 -0.045 0.000 2.634 262 Y HA 0.589 5.142 4.550 0.005 0.000 0.340 262 Y C 0.103 176.013 175.900 0.017 0.000 1.058 262 Y CA -1.217 56.884 58.100 0.001 0.000 1.081 262 Y CB 1.742 40.213 38.460 0.018 0.000 1.295 262 Y HN 0.306 nan 8.280 nan 0.000 0.487 263 V N 1.878 121.924 119.914 0.220 0.000 2.572 263 V HA -0.095 4.028 4.120 0.005 0.000 0.291 263 V C -0.339 175.850 176.094 0.157 0.000 1.039 263 V CA -0.286 62.104 62.300 0.149 0.000 1.055 263 V CB -0.068 31.821 31.823 0.110 0.000 0.969 263 V HN 0.666 nan 8.190 nan 0.000 0.482 264 Y N 6.156 126.454 120.300 -0.003 0.000 2.620 264 Y HA 0.146 4.699 4.550 0.005 0.000 0.330 264 Y C 0.404 176.273 175.900 -0.051 0.000 1.186 264 Y CA -0.242 57.832 58.100 -0.043 0.000 1.467 264 Y CB 0.488 38.891 38.460 -0.096 0.000 1.262 264 Y HN 0.466 nan 8.280 nan 0.000 0.550 265 M N 9.432 128.760 119.600 -0.454 0.000 2.055 265 M HA 0.196 4.679 4.480 0.005 0.000 0.347 265 M C -1.909 173.780 176.300 -1.018 0.000 1.123 265 M CA -2.531 52.447 55.300 -0.536 0.000 1.035 265 M CB 0.705 33.123 32.600 -0.303 0.000 1.484 265 M HN 0.529 nan 8.290 nan 0.000 0.428 266 P HA -0.109 nan 4.420 nan 0.000 0.215 266 P C 0.691 177.717 177.300 -0.455 0.000 1.153 266 P CA 1.348 63.965 63.100 -0.804 0.000 0.853 266 P CB 0.278 31.764 31.700 -0.356 0.000 0.788 267 N N -0.547 117.899 118.700 -0.423 0.000 2.362 267 N HA 0.082 4.825 4.740 0.005 0.000 0.204 267 N C 1.186 176.577 175.510 -0.199 0.000 1.166 267 N CA 0.877 53.729 53.050 -0.330 0.000 0.831 267 N CB -0.175 37.975 38.487 -0.562 0.000 1.008 267 N HN 0.096 nan 8.380 nan 0.000 0.472 268 G N 1.111 109.786 108.800 -0.209 0.000 2.581 268 G HA2 -0.328 3.635 3.960 0.005 0.000 0.291 268 G HA3 -0.328 3.635 3.960 0.005 0.000 0.291 268 G C 0.059 174.906 174.900 -0.088 0.000 1.277 268 G CA 0.297 45.323 45.100 -0.122 0.000 0.959 268 G HN 0.490 nan 8.290 nan 0.000 0.554 269 S N -0.700 114.970 115.700 -0.049 0.000 2.632 269 S HA 0.522 4.995 4.470 0.005 0.000 0.271 269 S C 1.413 176.013 174.600 0.001 0.000 1.260 269 S CA 0.254 58.434 58.200 -0.033 0.000 1.010 269 S CB 1.731 64.910 63.200 -0.035 0.000 0.965 269 S HN 1.798 nan 8.310 nan 0.000 0.534 270 L N 1.736 122.962 121.223 0.004 0.000 2.127 270 L HA 0.007 4.350 4.340 0.005 0.000 0.211 270 L C 2.013 178.902 176.870 0.032 0.000 1.089 270 L CA 1.742 56.598 54.840 0.027 0.000 0.757 270 L CB -1.126 40.944 42.059 0.019 0.000 0.899 270 L HN 0.887 nan 8.230 nan 0.000 0.434 271 L N -0.621 120.616 121.223 0.024 0.000 1.988 271 L HA -0.168 4.174 4.340 0.005 0.000 0.207 271 L C 2.009 178.901 176.870 0.037 0.000 1.071 271 L CA 2.025 56.888 54.840 0.037 0.000 0.744 271 L CB -0.957 41.123 42.059 0.035 0.000 0.893 271 L HN 0.232 nan 8.230 nan 0.000 0.433 272 D N -0.458 119.959 120.400 0.029 0.000 2.182 272 D HA -0.152 4.491 4.640 0.005 0.000 0.201 272 D C 2.225 178.552 176.300 0.045 0.000 0.986 272 D CA 0.852 54.872 54.000 0.032 0.000 0.847 272 D CB -0.170 40.642 40.800 0.020 0.000 0.942 272 D HN 0.300 nan 8.370 nan 0.000 0.467 273 R N 0.042 120.576 120.500 0.056 0.000 2.115 273 R HA 0.069 4.412 4.340 0.005 0.000 0.226 273 R C 2.456 178.794 176.300 0.063 0.000 1.100 273 R CA 0.193 56.343 56.100 0.083 0.000 0.980 273 R CB -0.688 29.694 30.300 0.136 0.000 0.875 273 R HN 0.314 nan 8.270 nan 0.000 0.445 274 L N 1.031 122.284 121.223 0.051 0.000 2.156 274 L HA -0.093 4.250 4.340 0.005 0.000 0.208 274 L C 2.214 179.111 176.870 0.044 0.000 1.095 274 L CA 1.456 56.322 54.840 0.044 0.000 0.770 274 L CB -0.365 41.719 42.059 0.043 0.000 0.914 274 L HN 0.194 nan 8.230 nan 0.000 0.439 275 S N -2.242 113.485 115.700 0.044 0.000 2.562 275 S HA -0.078 4.395 4.470 0.005 0.000 0.221 275 S C 1.178 175.802 174.600 0.041 0.000 0.975 275 S CA 0.190 58.415 58.200 0.041 0.000 0.918 275 S CB -0.543 62.681 63.200 0.040 0.000 0.772 275 S HN 0.469 nan 8.310 nan 0.000 0.531 276 C N 0.819 120.146 119.300 0.045 0.000 4.356 276 C HA -0.133 4.330 4.460 0.005 0.000 0.296 276 C C 0.458 175.475 174.990 0.045 0.000 1.424 276 C CA -0.172 58.875 59.018 0.048 0.000 2.000 276 C CB -3.161 24.604 27.740 0.043 0.000 1.262 276 C HN 0.830 nan 8.230 nan 0.000 0.789 277 L N 1.789 123.038 121.223 0.042 0.000 2.573 277 L HA 0.226 4.569 4.340 0.005 0.000 0.290 277 L C 1.037 177.930 176.870 0.039 0.000 1.247 277 L CA 1.751 56.614 54.840 0.038 0.000 0.876 277 L CB 0.159 42.239 42.059 0.034 0.000 1.123 277 L HN 0.489 nan 8.230 nan 0.000 0.505 278 D N 3.275 123.697 120.400 0.036 0.000 3.039 278 D HA -0.211 4.432 4.640 0.005 0.000 0.222 278 D C 0.963 177.286 176.300 0.039 0.000 1.179 278 D CA 1.512 55.535 54.000 0.037 0.000 0.880 278 D CB -1.559 39.264 40.800 0.038 0.000 1.115 278 D HN 1.342 nan 8.370 nan 0.000 0.416 279 G N -0.375 108.448 108.800 0.039 0.000 2.198 279 G HA2 -0.266 3.697 3.960 0.005 0.000 0.257 279 G HA3 -0.266 3.697 3.960 0.005 0.000 0.257 279 G C 0.451 175.380 174.900 0.048 0.000 1.042 279 G CA 0.993 46.117 45.100 0.040 0.000 0.791 279 G HN 0.986 nan 8.290 nan 0.000 0.502 280 T N -0.766 113.822 114.554 0.057 0.000 2.899 280 T HA 0.612 4.965 4.350 0.005 0.000 0.295 280 T C -1.728 173.014 174.700 0.070 0.000 1.033 280 T CA -1.142 61.002 62.100 0.074 0.000 1.084 280 T CB 1.930 70.856 68.868 0.097 0.000 0.979 280 T HN 0.169 nan 8.240 nan 0.000 0.532 281 P HA 0.302 nan 4.420 nan 0.000 0.271 281 P C -2.566 174.757 177.300 0.039 0.000 1.216 281 P CA -1.558 61.574 63.100 0.053 0.000 0.776 281 P CB -0.960 30.770 31.700 0.050 0.000 0.881 282 P HA 0.002 nan 4.420 nan 0.000 0.260 282 P C -0.110 177.180 177.300 -0.016 0.000 1.172 282 P CA 0.477 63.587 63.100 0.016 0.000 0.760 282 P CB 0.095 31.808 31.700 0.021 0.000 0.773 283 L N 2.189 123.389 121.223 -0.039 0.000 2.499 283 L HA 0.045 4.387 4.340 0.005 0.000 0.273 283 L C 1.298 178.138 176.870 -0.049 0.000 1.195 283 L CA -0.124 54.646 54.840 -0.116 0.000 0.882 283 L CB -0.175 41.803 42.059 -0.134 0.000 1.133 283 L HN 0.463 nan 8.230 nan 0.000 0.483 284 S N 2.786 118.447 115.700 -0.065 0.000 2.576 284 S HA -0.062 4.411 4.470 0.005 0.000 0.272 284 S C 0.952 175.595 174.600 0.072 0.000 1.352 284 S CA -0.586 57.634 58.200 0.033 0.000 1.021 284 S CB 0.619 63.845 63.200 0.044 0.000 0.887 284 S HN 0.864 nan 8.310 nan 0.000 0.542 285 W N 2.543 123.836 121.300 -0.012 0.000 2.338 285 W HA -0.239 4.421 4.660 -0.000 0.000 0.304 285 W C 2.195 178.721 176.519 0.011 0.000 1.212 285 W CA 2.067 59.411 57.345 -0.002 0.000 1.264 285 W CB -0.654 28.814 29.460 0.013 0.000 1.142 285 W HN 1.057 nan 8.180 nan 0.000 0.512 286 H N 0.367 119.367 119.070 -0.117 0.000 2.321 286 H HA -0.250 4.310 4.556 0.006 0.000 0.300 286 H C 2.190 177.372 175.328 -0.243 0.000 1.087 286 H CA 2.175 58.105 56.048 -0.196 0.000 1.319 286 H CB -0.414 29.310 29.762 -0.063 0.000 1.379 286 H HN 0.104 nan 8.280 nan 0.000 0.501 287 M N 1.200 120.591 119.600 -0.350 0.000 2.117 287 M HA -0.119 4.364 4.480 0.005 0.000 0.262 287 M C 2.521 178.596 176.300 -0.374 0.000 1.065 287 M CA 1.403 56.455 55.300 -0.414 0.000 1.114 287 M CB -0.336 32.027 32.600 -0.395 0.000 1.361 287 M HN 0.186 nan 8.290 nan 0.000 0.408 288 R N -1.561 118.726 120.500 -0.353 0.000 2.081 288 R HA -0.164 4.178 4.340 0.005 0.000 0.235 288 R C 2.337 178.355 176.300 -0.469 0.000 1.131 288 R CA 1.697 57.585 56.100 -0.353 0.000 0.960 288 R CB -1.075 29.052 30.300 -0.288 0.000 0.856 288 R HN 0.422 nan 8.270 nan 0.000 0.436 289 C N 0.898 119.788 119.300 -0.684 0.000 2.413 289 C HA -0.132 4.331 4.460 0.005 0.000 0.276 289 C C 2.649 177.442 174.990 -0.328 0.000 1.248 289 C CA 0.943 59.620 59.018 -0.569 0.000 1.742 289 C CB -0.679 26.695 27.740 -0.609 0.000 2.017 289 C HN 0.522 nan 8.230 nan 0.000 0.481 290 K N 0.814 121.011 120.400 -0.338 0.000 2.057 290 K HA -0.111 4.212 4.320 0.005 0.000 0.207 290 K C 1.769 178.288 176.600 -0.135 0.000 1.049 290 K CA 1.666 57.816 56.287 -0.228 0.000 0.931 290 K CB -0.314 32.019 32.500 -0.278 0.000 0.714 290 K HN 0.452 nan 8.250 nan 0.000 0.440 291 I N 1.338 121.823 120.570 -0.141 0.000 2.252 291 I HA -0.219 3.953 4.170 0.005 0.000 0.245 291 I C 2.585 178.696 176.117 -0.009 0.000 1.102 291 I CA 1.104 62.368 61.300 -0.060 0.000 1.385 291 I CB -0.367 37.599 38.000 -0.056 0.000 1.064 291 I HN 0.331 nan 8.210 nan 0.000 0.414 292 A N 0.359 123.154 122.820 -0.041 0.000 1.883 292 A HA -0.285 4.037 4.320 0.005 0.000 0.217 292 A C 2.248 179.919 177.584 0.146 0.000 1.186 292 A CA 1.796 53.867 52.037 0.058 0.000 0.624 292 A CB -0.678 18.284 19.000 -0.064 0.000 0.822 292 A HN 0.502 nan 8.150 nan 0.000 0.444 293 Q N -0.813 119.005 119.800 0.030 0.000 2.079 293 Q HA -0.068 4.275 4.340 0.005 0.000 0.200 293 Q C 2.255 178.267 176.000 0.019 0.000 0.974 293 Q CA 1.086 56.906 55.803 0.027 0.000 0.840 293 Q CB -0.481 28.249 28.738 -0.013 0.000 0.898 293 Q HN 0.670 nan 8.270 nan 0.000 0.430 294 G N 1.235 110.043 108.800 0.013 0.000 2.459 294 G HA2 -0.286 3.677 3.960 0.005 0.000 0.217 294 G HA3 -0.286 3.677 3.960 0.005 0.000 0.217 294 G C 1.558 176.461 174.900 0.005 0.000 1.183 294 G CA 1.027 46.136 45.100 0.016 0.000 0.776 294 G HN 0.427 nan 8.290 nan 0.000 0.552 295 A N 1.131 123.967 122.820 0.027 0.000 1.908 295 A HA 0.198 4.521 4.320 0.005 0.000 0.218 295 A C 2.831 180.247 177.584 -0.280 0.000 1.181 295 A CA 2.508 54.533 52.037 -0.020 0.000 0.627 295 A CB -0.842 18.281 19.000 0.205 0.000 0.818 295 A HN 0.868 nan 8.150 nan 0.000 0.445 296 A N 0.306 122.919 122.820 -0.346 0.000 1.898 296 A HA -0.189 4.134 4.320 0.005 0.000 0.216 296 A C 1.879 179.287 177.584 -0.293 0.000 1.181 296 A CA 1.781 53.502 52.037 -0.525 0.000 0.620 296 A CB -0.668 18.187 19.000 -0.242 0.000 0.819 296 A HN 0.554 nan 8.150 nan 0.000 0.442 297 N N 0.447 119.060 118.700 -0.145 0.000 2.104 297 N HA -0.129 4.614 4.740 0.005 0.000 0.190 297 N C 1.774 177.159 175.510 -0.208 0.000 1.024 297 N CA 1.608 54.603 53.050 -0.092 0.000 0.853 297 N CB -0.916 37.594 38.487 0.038 0.000 1.008 297 N HN 0.485 nan 8.380 nan 0.000 0.424 298 G N 1.231 109.916 108.800 -0.192 0.000 2.402 298 G HA2 -0.115 3.848 3.960 0.005 0.000 0.216 298 G HA3 -0.115 3.848 3.960 0.005 0.000 0.216 298 G C 1.621 176.415 174.900 -0.176 0.000 1.162 298 G CA 0.332 45.309 45.100 -0.205 0.000 0.777 298 G HN 0.260 nan 8.290 nan 0.000 0.539 299 I N 1.059 121.463 120.570 -0.278 0.000 2.179 299 I HA -0.215 3.957 4.170 0.005 0.000 0.242 299 I C 2.613 178.492 176.117 -0.397 0.000 1.088 299 I CA 1.535 62.606 61.300 -0.383 0.000 1.357 299 I CB -0.435 37.215 38.000 -0.583 0.000 1.051 299 I HN 0.198 nan 8.210 nan 0.000 0.409 300 N N 1.332 119.846 118.700 -0.310 0.000 2.061 300 N HA -0.283 4.459 4.740 0.005 0.000 0.193 300 N C 1.869 177.323 175.510 -0.092 0.000 1.030 300 N CA 1.646 54.584 53.050 -0.188 0.000 0.856 300 N CB -0.367 38.051 38.487 -0.114 0.000 1.023 300 N HN 0.234 nan 8.380 nan 0.000 0.424 301 F N 0.828 120.623 119.950 -0.258 0.000 2.095 301 F HA -0.065 4.464 4.527 0.004 0.000 0.298 301 F C 1.943 177.683 175.800 -0.101 0.000 1.104 301 F CA 1.275 59.141 58.000 -0.223 0.000 1.232 301 F CB -0.460 38.269 39.000 -0.453 0.000 0.987 301 F HN 0.079 nan 8.300 nan 0.000 0.475 302 L N -0.771 120.461 121.223 0.015 0.000 1.990 302 L HA -0.321 4.022 4.340 0.005 0.000 0.213 302 L C 2.585 179.512 176.870 0.094 0.000 1.072 302 L CA 1.673 56.565 54.840 0.086 0.000 0.755 302 L CB -1.120 41.065 42.059 0.210 0.000 0.889 302 L HN 0.169 nan 8.230 nan 0.000 0.432 303 H N -0.295 118.726 119.070 -0.081 0.000 2.389 303 H HA -0.127 4.432 4.556 0.005 0.000 0.299 303 H C 2.236 177.408 175.328 -0.260 0.000 1.081 303 H CA 1.126 57.110 56.048 -0.107 0.000 1.345 303 H CB -0.167 29.557 29.762 -0.063 0.000 1.393 303 H HN 0.371 nan 8.280 nan 0.000 0.520 304 E N 0.175 120.264 120.200 -0.185 0.000 2.160 304 E HA -0.144 4.209 4.350 0.005 0.000 0.195 304 E C 0.736 176.952 176.600 -0.639 0.000 0.991 304 E CA 1.098 57.282 56.400 -0.361 0.000 0.810 304 E CB -0.076 29.447 29.700 -0.296 0.000 0.742 304 E HN 0.491 nan 8.360 nan 0.000 0.466 305 N N -0.167 118.185 118.700 -0.580 0.000 2.322 305 N HA 0.049 4.791 4.740 0.005 0.000 0.216 305 N C -1.097 174.110 175.510 -0.506 0.000 1.144 305 N CA 0.080 52.819 53.050 -0.518 0.000 0.830 305 N CB 0.124 38.411 38.487 -0.334 0.000 1.034 305 N HN 0.184 nan 8.380 nan 0.000 0.484 306 H N -0.761 118.168 119.070 -0.236 0.000 2.756 306 H HA -0.194 4.365 4.556 0.005 0.000 0.315 306 H C -0.748 174.367 175.328 -0.355 0.000 1.210 306 H CA 0.556 56.450 56.048 -0.256 0.000 1.150 306 H CB -1.929 27.685 29.762 -0.247 0.000 1.463 306 H HN 0.427 nan 8.280 nan 0.000 0.427 307 H N 0.044 119.134 119.070 0.034 0.000 2.600 307 H HA 0.462 5.021 4.556 0.004 0.000 0.357 307 H C 0.376 175.761 175.328 0.095 0.000 1.106 307 H CA -0.871 55.214 56.048 0.061 0.000 1.193 307 H CB 1.367 31.167 29.762 0.063 0.000 1.594 307 H HN 0.169 nan 8.280 nan 0.000 0.526 308 I N 1.970 122.658 120.570 0.197 0.000 2.336 308 I HA 0.046 4.219 4.170 0.005 0.000 0.292 308 I C 1.625 177.878 176.117 0.226 0.000 0.991 308 I CA -0.377 61.027 61.300 0.173 0.000 1.227 308 I CB 1.444 39.481 38.000 0.061 0.000 1.366 308 I HN 0.680 nan 8.210 nan 0.000 0.466 309 H N 6.380 125.564 119.070 0.189 0.000 2.299 309 H HA -0.010 4.549 4.556 0.005 0.000 0.302 309 H C 0.969 176.326 175.328 0.047 0.000 1.078 309 H CA 2.011 58.135 56.048 0.128 0.000 1.323 309 H CB 0.277 30.095 29.762 0.092 0.000 1.381 309 H HN 0.581 nan 8.280 nan 0.000 0.498 310 R N -1.374 119.263 120.500 0.229 0.000 3.728 310 R HA -0.168 4.175 4.340 0.005 0.000 0.478 310 R C -0.756 175.622 176.300 0.130 0.000 0.932 310 R CA 1.007 57.178 56.100 0.119 0.000 1.317 310 R CB -1.828 28.487 30.300 0.025 0.000 1.987 310 R HN 0.444 nan 8.270 nan 0.000 0.509 311 D N 0.319 120.918 120.400 0.332 0.000 3.220 311 D HA 0.195 4.838 4.640 0.005 0.000 0.309 311 D C -0.554 175.764 176.300 0.031 0.000 1.276 311 D CA -0.268 53.820 54.000 0.148 0.000 0.736 311 D CB 0.282 41.097 40.800 0.025 0.000 1.304 311 D HN 0.020 nan 8.370 nan 0.000 0.582 312 I N 2.461 122.965 120.570 -0.110 0.000 2.533 312 I HA 0.202 4.375 4.170 0.005 0.000 0.284 312 I C 0.698 176.611 176.117 -0.341 0.000 1.109 312 I CA 0.491 61.609 61.300 -0.304 0.000 1.412 312 I CB 0.169 38.090 38.000 -0.132 0.000 1.396 312 I HN 0.267 nan 8.210 nan 0.000 0.543 313 K N 2.281 122.433 120.400 -0.413 0.000 2.711 313 K HA 0.265 4.588 4.320 0.005 0.000 0.294 313 K C 0.175 176.592 176.600 -0.306 0.000 1.037 313 K CA -0.607 55.240 56.287 -0.735 0.000 0.858 313 K CB 0.692 32.468 32.500 -1.207 0.000 1.521 313 K HN 0.292 nan 8.250 nan 0.000 0.386 314 S N -0.419 115.195 115.700 -0.144 0.000 2.461 314 S HA -0.047 4.426 4.470 0.005 0.000 0.228 314 S C 1.916 176.485 174.600 -0.051 0.000 1.005 314 S CA 0.644 58.827 58.200 -0.028 0.000 0.942 314 S CB -0.311 62.925 63.200 0.060 0.000 0.776 314 S HN 0.654 nan 8.310 nan 0.000 0.514 315 A N 2.224 124.999 122.820 -0.076 0.000 2.125 315 A HA 0.047 4.370 4.320 0.005 0.000 0.219 315 A C 1.719 179.246 177.584 -0.095 0.000 1.156 315 A CA 1.166 53.163 52.037 -0.067 0.000 0.671 315 A CB -0.423 18.541 19.000 -0.060 0.000 0.794 315 A HN 0.536 nan 8.150 nan 0.000 0.459 316 N N -0.548 118.071 118.700 -0.135 0.000 2.214 316 N HA 0.256 4.999 4.740 0.005 0.000 0.214 316 N C -0.572 174.844 175.510 -0.157 0.000 1.132 316 N CA 0.131 53.089 53.050 -0.155 0.000 0.856 316 N CB 0.460 38.842 38.487 -0.176 0.000 1.020 316 N HN 0.429 nan 8.380 nan 0.000 0.509 317 I N 1.758 122.263 120.570 -0.109 0.000 2.330 317 I HA 0.276 4.449 4.170 0.005 0.000 0.286 317 I C -0.133 175.948 176.117 -0.060 0.000 1.025 317 I CA -0.428 60.829 61.300 -0.071 0.000 1.197 317 I CB 1.040 39.023 38.000 -0.028 0.000 1.358 317 I HN -0.297 nan 8.210 nan 0.000 0.467 318 L N 6.545 127.725 121.223 -0.072 0.000 2.387 318 L HA 0.618 4.960 4.340 0.005 0.000 0.266 318 L C -0.491 176.336 176.870 -0.072 0.000 1.059 318 L CA -0.900 53.888 54.840 -0.086 0.000 0.801 318 L CB 1.546 43.533 42.059 -0.121 0.000 1.223 318 L HN 0.434 nan 8.230 nan 0.000 0.456 319 L N 1.038 122.198 121.223 -0.105 0.000 2.385 319 L HA 0.356 4.698 4.340 0.005 0.000 0.273 319 L C -0.604 176.129 176.870 -0.229 0.000 0.990 319 L CA -0.862 53.913 54.840 -0.109 0.000 0.821 319 L CB 1.932 43.971 42.059 -0.034 0.000 1.279 319 L HN 0.603 nan 8.230 nan 0.000 0.412 320 D N 0.986 121.264 120.400 -0.204 0.000 2.433 320 D HA 0.066 4.709 4.640 0.005 0.000 0.255 320 D C 0.785 176.874 176.300 -0.352 0.000 1.226 320 D CA -0.414 53.441 54.000 -0.241 0.000 1.015 320 D CB 0.747 41.463 40.800 -0.140 0.000 1.091 320 D HN 0.518 nan 8.370 nan 0.000 0.527 321 E N 0.027 120.063 120.200 -0.275 0.000 2.130 321 E HA -0.114 4.238 4.350 0.005 0.000 0.196 321 E C 1.546 178.008 176.600 -0.231 0.000 0.998 321 E CA 2.043 58.285 56.400 -0.264 0.000 0.806 321 E CB -0.628 28.999 29.700 -0.121 0.000 0.738 321 E HN 0.525 nan 8.360 nan 0.000 0.459 322 A N -0.413 122.346 122.820 -0.102 0.000 2.307 322 A HA 0.287 4.610 4.320 0.005 0.000 0.218 322 A C -0.079 177.639 177.584 0.223 0.000 1.228 322 A CA -0.347 51.728 52.037 0.062 0.000 0.857 322 A CB -0.691 18.341 19.000 0.054 0.000 0.897 322 A HN 0.289 nan 8.150 nan 0.000 0.495 323 F N -0.883 119.039 119.950 -0.047 0.000 3.074 323 F HA -0.187 4.344 4.527 0.006 0.000 0.289 323 F C 0.518 176.282 175.800 -0.060 0.000 0.863 323 F CA 0.772 58.738 58.000 -0.056 0.000 1.121 323 F CB -2.526 36.441 39.000 -0.054 0.000 1.169 323 F HN 0.106 nan 8.300 nan 0.000 0.570 324 T N 1.223 115.819 114.554 0.071 0.000 2.817 324 T HA 0.475 4.828 4.350 0.005 0.000 0.295 324 T C 0.645 175.354 174.700 0.015 0.000 0.958 324 T CA 0.317 62.433 62.100 0.027 0.000 1.157 324 T CB 0.854 69.721 68.868 -0.001 0.000 0.898 324 T HN 0.523 nan 8.240 nan 0.000 0.536 325 A N 5.106 127.940 122.820 0.024 0.000 2.409 325 A HA 0.422 4.745 4.320 0.005 0.000 0.267 325 A C 0.361 177.952 177.584 0.012 0.000 1.127 325 A CA -0.337 51.711 52.037 0.017 0.000 0.795 325 A CB 0.255 19.271 19.000 0.026 0.000 1.061 325 A HN 0.788 nan 8.150 nan 0.000 0.502 326 K N 2.378 122.777 120.400 -0.002 0.000 2.324 326 K HA 0.524 4.846 4.320 0.005 0.000 0.253 326 K C -1.248 175.353 176.600 0.002 0.000 0.932 326 K CA -0.578 55.719 56.287 0.017 0.000 0.799 326 K CB 2.186 34.695 32.500 0.014 0.000 1.154 326 K HN 0.603 nan 8.250 nan 0.000 0.425 327 I N 1.980 122.575 120.570 0.041 0.000 2.474 327 I HA 0.031 4.203 4.170 0.005 0.000 0.287 327 I C 0.621 176.723 176.117 -0.025 0.000 1.048 327 I CA 0.556 61.849 61.300 -0.013 0.000 1.383 327 I CB 1.169 39.169 38.000 -0.000 0.000 1.412 327 I HN 0.722 nan 8.210 nan 0.000 0.531 328 S N 2.991 118.537 115.700 -0.257 0.000 2.811 328 S HA 0.565 5.037 4.470 0.005 0.000 0.311 328 S C -0.621 173.612 174.600 -0.612 0.000 1.152 328 S CA -0.813 57.148 58.200 -0.398 0.000 0.864 328 S CB 1.535 64.580 63.200 -0.259 0.000 1.226 328 S HN 0.712 nan 8.310 nan 0.000 0.541 329 D N -0.173 119.951 120.400 -0.460 0.000 3.508 329 D HA -0.155 4.487 4.640 0.005 0.000 0.232 329 D C -0.815 175.139 176.300 -0.578 0.000 1.131 329 D CA 0.381 54.212 54.000 -0.281 0.000 1.040 329 D CB -1.356 39.375 40.800 -0.115 0.000 0.879 329 D HN 0.529 nan 8.370 nan 0.000 0.407 330 F N 0.341 120.247 119.950 -0.075 0.000 2.660 330 F HA 0.334 4.864 4.527 0.004 0.000 0.297 330 F C 2.309 177.996 175.800 -0.188 0.000 1.132 330 F CA -0.002 57.863 58.000 -0.224 0.000 1.372 330 F CB 0.334 39.245 39.000 -0.148 0.000 1.003 330 F HN 0.333 nan 8.300 nan 0.000 0.524 331 G N 1.004 109.752 108.800 -0.086 0.000 2.556 331 G HA2 -0.249 3.713 3.960 0.005 0.000 0.220 331 G HA3 -0.249 3.713 3.960 0.005 0.000 0.220 331 G C 1.385 176.198 174.900 -0.144 0.000 1.156 331 G CA 1.032 46.049 45.100 -0.138 0.000 0.766 331 G HN 0.445 nan 8.290 nan 0.000 0.583 332 L N 0.544 121.644 121.223 -0.205 0.000 2.728 332 L HA 0.460 4.803 4.340 0.005 0.000 0.238 332 L C 1.448 178.257 176.870 -0.102 0.000 1.143 332 L CA -0.445 54.307 54.840 -0.147 0.000 0.937 332 L CB 0.101 42.058 42.059 -0.171 0.000 1.225 332 L HN 0.226 nan 8.230 nan 0.000 0.507 333 A N 1.129 123.889 122.820 -0.101 0.000 2.520 333 A HA 0.383 4.705 4.320 0.005 0.000 0.235 333 A C 0.195 177.802 177.584 0.038 0.000 1.065 333 A CA 0.344 52.360 52.037 -0.035 0.000 0.764 333 A CB 0.254 19.247 19.000 -0.011 0.000 1.002 333 A HN 0.241 nan 8.150 nan 0.000 0.502 334 R N 0.237 120.795 120.500 0.096 0.000 2.686 334 R HA 0.563 4.906 4.340 0.005 0.000 0.283 334 R C -0.255 176.139 176.300 0.156 0.000 0.978 334 R CA -0.299 55.863 56.100 0.104 0.000 0.897 334 R CB 1.957 32.286 30.300 0.049 0.000 1.192 334 R HN 0.929 nan 8.270 nan 0.000 0.457 335 A N 1.689 124.580 122.820 0.118 0.000 2.511 335 A HA 0.275 4.597 4.320 0.005 0.000 0.242 335 A C 0.468 178.053 177.584 0.002 0.000 1.069 335 A CA 0.052 52.108 52.037 0.031 0.000 0.763 335 A CB 0.112 19.106 19.000 -0.009 0.000 1.001 335 A HN 0.748 nan 8.150 nan 0.000 0.498 336 S N 1.696 117.387 115.700 -0.015 0.000 2.681 336 S HA 0.778 5.250 4.470 0.005 0.000 0.299 336 S C -0.660 173.913 174.600 -0.046 0.000 1.113 336 S CA -0.733 57.452 58.200 -0.025 0.000 1.013 336 S CB 1.660 64.840 63.200 -0.033 0.000 1.076 336 S HN 0.665 nan 8.310 nan 0.000 0.534 337 E N 0.695 120.865 120.200 -0.051 0.000 2.275 337 E HA 0.396 4.749 4.350 0.005 0.000 0.270 337 E C 0.001 176.585 176.600 -0.025 0.000 0.882 337 E CA -0.613 55.745 56.400 -0.070 0.000 0.758 337 E CB 2.023 31.671 29.700 -0.086 0.000 1.195 337 E HN 0.767 nan 8.360 nan 0.000 0.419 338 K N 1.069 121.465 120.400 -0.007 0.000 2.089 338 K HA -0.273 4.049 4.320 0.005 0.000 0.103 338 K C 0.318 177.028 176.600 0.182 0.000 1.220 338 K CA 1.840 58.170 56.287 0.071 0.000 0.527 338 K CB -0.797 31.728 32.500 0.041 0.000 0.515 338 K HN 0.486 nan 8.250 nan 0.000 1.010 339 F N 0.458 120.391 119.950 -0.029 0.000 2.772 339 F HA 0.460 4.989 4.527 0.004 0.000 0.302 339 F C 1.215 176.999 175.800 -0.026 0.000 1.136 339 F CA 0.210 58.196 58.000 -0.024 0.000 1.322 339 F CB -0.108 38.882 39.000 -0.018 0.000 0.967 339 F HN 0.480 nan 8.300 nan 0.000 0.513 340 A N -0.241 122.590 122.820 0.018 0.000 1.859 340 A HA -0.199 4.124 4.320 0.005 0.000 0.218 340 A C 1.171 178.691 177.584 -0.107 0.000 1.209 340 A CA 1.692 53.708 52.037 -0.035 0.000 0.639 340 A CB -0.749 18.228 19.000 -0.038 0.000 0.835 340 A HN 0.466 nan 8.150 nan 0.000 0.450 341 Q N -3.479 116.227 119.800 -0.156 0.000 0.611 341 Q HA -0.193 4.150 4.340 0.005 0.000 0.202 341 Q C 0.345 176.261 176.000 -0.140 0.000 1.113 341 Q CA 2.988 58.664 55.803 -0.211 0.000 0.197 341 Q CB -1.442 27.057 28.738 -0.398 0.000 5.589 341 Q HN 2.196 nan 8.270 nan 0.000 0.297 342 T N -3.216 111.258 114.554 -0.133 0.000 3.549 342 T HA -0.107 4.245 4.350 0.005 0.000 0.398 342 T C -0.034 174.624 174.700 -0.070 0.000 0.766 342 T CA 0.503 62.547 62.100 -0.092 0.000 2.007 342 T CB -2.284 66.533 68.868 -0.084 0.000 1.727 342 T HN 1.065 nan 8.240 nan 0.000 0.693 343 V N 2.415 122.288 119.914 -0.068 0.000 2.383 343 V HA 0.741 4.864 4.120 0.005 0.000 0.275 343 V C 0.438 176.506 176.094 -0.043 0.000 1.036 343 V CA -0.635 61.635 62.300 -0.051 0.000 0.889 343 V CB 1.458 33.252 31.823 -0.049 0.000 0.985 343 V HN 0.810 nan 8.190 nan 0.000 0.459 348 I N 4.195 124.754 120.570 -0.018 0.000 2.664 348 I HA 0.027 4.200 4.170 0.005 0.000 0.284 348 I C 1.032 177.138 176.117 -0.019 0.000 1.154 348 I CA 0.270 61.559 61.300 -0.018 0.000 1.402 348 I CB 0.167 38.157 38.000 -0.016 0.000 1.395 348 I HN 0.191 nan 8.210 nan 0.000 0.545 349 V N 3.726 123.627 119.914 -0.021 0.000 2.715 349 V HA 1.109 5.231 4.120 0.005 0.000 0.310 349 V C 0.053 176.137 176.094 -0.017 0.000 1.054 349 V CA 0.048 62.331 62.300 -0.028 0.000 0.928 349 V CB 1.593 33.389 31.823 -0.045 0.000 1.007 349 V HN 1.065 nan 8.190 nan 0.000 0.437 350 G N 2.216 111.005 108.800 -0.019 0.000 2.357 350 G HA2 0.349 4.312 3.960 0.005 0.000 0.289 350 G HA3 0.349 4.312 3.960 0.005 0.000 0.289 350 G C -0.678 174.232 174.900 0.018 0.000 1.302 350 G CA -0.214 44.887 45.100 0.002 0.000 0.936 350 G HN 1.218 nan 8.290 nan 0.000 0.513 351 T N 0.470 115.059 114.554 0.058 0.000 2.791 351 T HA 0.503 4.855 4.350 0.005 0.000 0.288 351 T C 1.434 176.240 174.700 0.177 0.000 0.999 351 T CA 0.598 62.765 62.100 0.111 0.000 0.952 351 T CB 1.479 70.419 68.868 0.119 0.000 0.938 351 T HN 1.125 nan 8.240 nan 0.000 0.444 352 T N 2.890 117.510 114.554 0.109 0.000 2.624 352 T HA -0.241 4.112 4.350 0.005 0.000 0.268 352 T C 2.285 177.032 174.700 0.078 0.000 1.041 352 T CA 2.014 64.159 62.100 0.076 0.000 1.159 352 T CB -0.456 68.431 68.868 0.033 0.000 0.863 352 T HN 0.698 nan 8.240 nan 0.000 0.434 353 A N -0.867 121.987 122.820 0.057 0.000 2.194 353 A HA -0.001 4.322 4.320 0.005 0.000 0.220 353 A C 1.591 179.056 177.584 -0.198 0.000 1.162 353 A CA 1.491 53.472 52.037 -0.093 0.000 0.674 353 A CB -0.797 18.087 19.000 -0.193 0.000 0.789 353 A HN 0.833 nan 8.150 nan 0.000 0.470 354 Y N -1.906 118.434 120.300 0.068 0.000 2.500 354 Y HA 0.388 4.941 4.550 0.004 0.000 0.246 354 Y C 0.705 176.712 175.900 0.179 0.000 1.146 354 Y CA -0.463 57.706 58.100 0.115 0.000 1.230 354 Y CB 0.193 38.699 38.460 0.078 0.000 1.214 354 Y HN 0.111 nan 8.280 nan 0.000 0.526 355 M N 0.978 120.712 119.600 0.222 0.000 2.180 355 M HA 0.461 4.944 4.480 0.005 0.000 0.358 355 M C 0.453 176.651 176.300 -0.170 0.000 1.233 355 M CA -0.625 54.722 55.300 0.079 0.000 1.114 355 M CB 1.024 33.643 32.600 0.031 0.000 1.594 355 M HN 0.171 nan 8.290 nan 0.000 0.467 356 A N 5.007 127.595 122.820 -0.387 0.000 2.492 356 A HA 0.236 4.558 4.320 0.005 0.000 0.236 356 A C -1.698 175.589 177.584 -0.494 0.000 1.078 356 A CA -1.019 50.461 52.037 -0.928 0.000 0.773 356 A CB -0.509 18.209 19.000 -0.469 0.000 1.023 356 A HN 0.625 nan 8.150 nan 0.000 0.504 357 P HA -0.172 nan 4.420 nan 0.000 0.215 357 P C 1.260 178.474 177.300 -0.142 0.000 1.157 357 P CA 1.528 64.500 63.100 -0.212 0.000 0.863 357 P CB -0.063 31.552 31.700 -0.141 0.000 0.787 358 E N 0.774 120.895 120.200 -0.131 0.000 2.267 358 E HA -0.155 4.197 4.350 0.005 0.000 0.197 358 E C 1.670 178.224 176.600 -0.078 0.000 0.998 358 E CA 1.761 58.109 56.400 -0.086 0.000 0.830 358 E CB -1.144 28.514 29.700 -0.071 0.000 0.751 358 E HN 0.212 nan 8.360 nan 0.000 0.491 359 A N 1.093 123.857 122.820 -0.093 0.000 1.984 359 A HA 0.166 4.488 4.320 0.005 0.000 0.214 359 A C 2.356 179.910 177.584 -0.051 0.000 1.173 359 A CA 0.321 52.321 52.037 -0.060 0.000 0.673 359 A CB -0.433 18.538 19.000 -0.048 0.000 0.830 359 A HN 0.226 nan 8.150 nan 0.000 0.453 360 L N -0.920 120.263 121.223 -0.066 0.000 2.362 360 L HA -0.051 4.292 4.340 0.005 0.000 0.219 360 L C 2.463 179.309 176.870 -0.040 0.000 1.134 360 L CA 0.786 55.597 54.840 -0.049 0.000 0.807 360 L CB -0.158 41.867 42.059 -0.057 0.000 0.927 360 L HN 0.326 nan 8.230 nan 0.000 0.447 361 R N -1.037 119.437 120.500 -0.044 0.000 2.282 361 R HA 0.198 4.541 4.340 0.005 0.000 0.195 361 R C 1.258 177.539 176.300 -0.033 0.000 0.909 361 R CA 0.636 56.715 56.100 -0.036 0.000 1.039 361 R CB 0.618 30.894 30.300 -0.039 0.000 1.015 361 R HN 0.336 nan 8.270 nan 0.000 0.513 362 G N 1.249 110.028 108.800 -0.035 0.000 2.205 362 G HA2 -0.234 3.729 3.960 0.005 0.000 0.180 362 G HA3 -0.234 3.729 3.960 0.005 0.000 0.180 362 G C -0.163 174.718 174.900 -0.032 0.000 1.004 362 G CA -0.362 44.720 45.100 -0.030 0.000 0.670 362 G HN 0.315 nan 8.290 nan 0.000 0.496 363 E N 0.292 120.469 120.200 -0.039 0.000 2.398 363 E HA 0.488 4.841 4.350 0.005 0.000 0.263 363 E C 0.048 176.626 176.600 -0.038 0.000 1.046 363 E CA -0.187 56.187 56.400 -0.043 0.000 0.908 363 E CB 0.329 29.998 29.700 -0.052 0.000 0.963 363 E HN 0.308 nan 8.360 nan 0.000 0.431 364 I N 3.776 124.323 120.570 -0.039 0.000 2.411 364 I HA 0.267 4.440 4.170 0.005 0.000 0.284 364 I C -0.346 175.745 176.117 -0.042 0.000 1.012 364 I CA -0.330 60.952 61.300 -0.030 0.000 1.119 364 I CB 1.806 39.792 38.000 -0.024 0.000 1.261 364 I HN 0.445 nan 8.210 nan 0.000 0.448 365 T N 6.303 120.835 114.554 -0.036 0.000 2.957 365 T HA 0.352 4.704 4.350 0.005 0.000 0.336 365 T C -2.338 172.334 174.700 -0.046 0.000 1.462 365 T CA -1.237 60.829 62.100 -0.056 0.000 1.073 365 T CB 2.115 70.942 68.868 -0.069 0.000 1.319 365 T HN 0.264 nan 8.240 nan 0.000 0.485 366 P HA -0.044 nan 4.420 nan 0.000 0.220 366 P C 0.902 178.210 177.300 0.012 0.000 1.148 366 P CA 1.007 63.984 63.100 -0.205 0.000 0.803 366 P CB 0.079 31.460 31.700 -0.532 0.000 0.782 367 K N -0.151 120.262 120.400 0.022 0.000 2.281 367 K HA -0.044 4.279 4.320 0.005 0.000 0.203 367 K C 2.240 178.919 176.600 0.132 0.000 1.046 367 K CA 1.197 57.536 56.287 0.087 0.000 0.938 367 K CB -0.405 32.127 32.500 0.052 0.000 0.737 367 K HN 0.105 nan 8.250 nan 0.000 0.458 368 S N 1.155 116.916 115.700 0.102 0.000 2.395 368 S HA -0.090 4.383 4.470 0.005 0.000 0.225 368 S C 1.220 175.937 174.600 0.196 0.000 1.027 368 S CA 1.013 59.285 58.200 0.120 0.000 0.965 368 S CB -0.137 63.095 63.200 0.054 0.000 0.812 368 S HN 0.260 nan 8.310 nan 0.000 0.482 369 D N 1.887 122.408 120.400 0.202 0.000 2.133 369 D HA -0.099 4.544 4.640 0.005 0.000 0.195 369 D C 1.835 178.276 176.300 0.234 0.000 0.997 369 D CA 0.849 54.987 54.000 0.231 0.000 0.840 369 D CB -0.281 40.719 40.800 0.333 0.000 0.947 369 D HN 0.248 nan 8.370 nan 0.000 0.452 370 I N -0.006 120.714 120.570 0.249 0.000 2.127 370 I HA -0.288 3.885 4.170 0.005 0.000 0.241 370 I C 2.287 178.557 176.117 0.255 0.000 1.075 370 I CA 1.052 62.491 61.300 0.233 0.000 1.334 370 I CB -1.177 36.943 38.000 0.200 0.000 1.040 370 I HN 0.108 nan 8.210 nan 0.000 0.405 371 Y N 2.004 122.384 120.300 0.134 0.000 2.081 371 Y HA -0.338 4.216 4.550 0.006 0.000 0.280 371 Y C 3.010 178.984 175.900 0.124 0.000 1.163 371 Y CA 2.477 60.642 58.100 0.108 0.000 1.135 371 Y CB -0.197 38.314 38.460 0.085 0.000 0.970 371 Y HN 0.084 nan 8.280 nan 0.000 0.498 372 S N 0.044 115.986 115.700 0.402 0.000 2.383 372 S HA -0.255 4.218 4.470 0.005 0.000 0.229 372 S C 1.780 176.542 174.600 0.270 0.000 1.030 372 S CA 1.445 59.853 58.200 0.346 0.000 1.002 372 S CB -0.877 62.489 63.200 0.277 0.000 0.829 372 S HN 0.597 nan 8.310 nan 0.000 0.467 373 F N 2.094 122.081 119.950 0.063 0.000 2.202 373 F HA -0.114 4.415 4.527 0.004 0.000 0.301 373 F C 2.271 178.061 175.800 -0.017 0.000 1.082 373 F CA 1.056 59.060 58.000 0.007 0.000 1.313 373 F CB -0.450 38.539 39.000 -0.019 0.000 1.024 373 F HN 0.298 nan 8.300 nan 0.000 0.495 374 G N -0.602 108.152 108.800 -0.077 0.000 2.408 374 G HA2 -0.182 3.781 3.960 0.005 0.000 0.217 374 G HA3 -0.182 3.781 3.960 0.005 0.000 0.217 374 G C 1.616 176.366 174.900 -0.250 0.000 1.150 374 G CA 0.949 45.906 45.100 -0.239 0.000 0.776 374 G HN 0.301 nan 8.290 nan 0.000 0.542 375 V N 0.760 120.570 119.914 -0.174 0.000 2.358 375 V HA -0.161 3.961 4.120 0.005 0.000 0.246 375 V C 3.016 179.061 176.094 -0.082 0.000 1.047 375 V CA 1.377 63.593 62.300 -0.140 0.000 1.035 375 V CB -0.395 31.367 31.823 -0.102 0.000 0.658 375 V HN 0.241 nan 8.190 nan 0.000 0.452 376 V N 0.017 119.919 119.914 -0.020 0.000 2.332 376 V HA -0.291 3.832 4.120 0.005 0.000 0.248 376 V C 2.331 178.299 176.094 -0.210 0.000 1.055 376 V CA 2.054 64.320 62.300 -0.056 0.000 1.038 376 V CB -0.655 31.129 31.823 -0.065 0.000 0.651 376 V HN 0.456 nan 8.190 nan 0.000 0.450 377 L N -0.795 120.197 121.223 -0.386 0.000 2.083 377 L HA -0.164 4.179 4.340 0.005 0.000 0.209 377 L C 2.347 179.143 176.870 -0.123 0.000 1.083 377 L CA 1.368 56.018 54.840 -0.316 0.000 0.752 377 L CB -0.484 41.349 42.059 -0.377 0.000 0.899 377 L HN 0.312 nan 8.230 nan 0.000 0.433 378 L N -0.726 120.430 121.223 -0.112 0.000 2.217 378 L HA -0.148 4.194 4.340 0.005 0.000 0.211 378 L C 2.422 179.277 176.870 -0.024 0.000 1.107 378 L CA 0.990 55.805 54.840 -0.042 0.000 0.783 378 L CB -0.484 41.529 42.059 -0.077 0.000 0.919 378 L HN 0.315 nan 8.230 nan 0.000 0.442 379 E N 0.524 120.703 120.200 -0.036 0.000 2.106 379 E HA -0.176 4.176 4.350 0.005 0.000 0.192 379 E C 2.290 178.904 176.600 0.023 0.000 0.984 379 E CA 1.005 57.404 56.400 -0.002 0.000 0.806 379 E CB -0.053 29.659 29.700 0.020 0.000 0.750 379 E HN 0.484 nan 8.360 nan 0.000 0.458 380 I N 1.191 121.767 120.570 0.009 0.000 2.127 380 I HA -0.297 3.876 4.170 0.005 0.000 0.241 380 I C 2.411 178.614 176.117 0.143 0.000 1.075 380 I CA 1.235 62.559 61.300 0.039 0.000 1.334 380 I CB -0.285 37.701 38.000 -0.024 0.000 1.040 380 I HN 0.086 nan 8.210 nan 0.000 0.405 381 I N 0.439 121.110 120.570 0.168 0.000 2.264 381 I HA -0.289 3.884 4.170 0.005 0.000 0.248 381 I C 2.451 178.642 176.117 0.123 0.000 1.111 381 I CA 2.110 63.540 61.300 0.216 0.000 1.382 381 I CB -0.489 37.614 38.000 0.173 0.000 1.060 381 I HN 0.437 nan 8.210 nan 0.000 0.418 382 T N -3.618 110.989 114.554 0.088 0.000 2.971 382 T HA 0.332 4.685 4.350 0.005 0.000 0.252 382 T C 1.602 176.344 174.700 0.070 0.000 1.022 382 T CA 0.450 62.597 62.100 0.079 0.000 0.980 382 T CB 0.784 69.697 68.868 0.075 0.000 1.044 382 T HN 0.447 nan 8.240 nan 0.000 0.501 383 G N 1.602 110.441 108.800 0.064 0.000 2.168 383 G HA2 -0.215 3.748 3.960 0.005 0.000 0.263 383 G HA3 -0.215 3.748 3.960 0.005 0.000 0.263 383 G C -0.074 174.854 174.900 0.046 0.000 0.977 383 G CA 0.457 45.590 45.100 0.054 0.000 0.659 383 G HN 0.650 nan 8.290 nan 0.000 0.533 384 L N 1.915 123.162 121.223 0.041 0.000 2.325 384 L HA 0.464 4.807 4.340 0.005 0.000 0.279 384 L C -1.548 175.330 176.870 0.012 0.000 1.054 384 L CA -2.329 52.530 54.840 0.031 0.000 0.804 384 L CB 1.461 43.541 42.059 0.035 0.000 1.200 384 L HN -0.072 nan 8.230 nan 0.000 0.436 385 P HA 0.045 nan 4.420 nan 0.000 0.271 385 P C 0.167 177.437 177.300 -0.050 0.000 1.218 385 P CA -0.262 62.844 63.100 0.009 0.000 0.780 385 P CB 1.231 32.945 31.700 0.024 0.000 0.901 386 A N 3.198 125.952 122.820 -0.110 0.000 1.948 386 A HA -0.090 4.232 4.320 0.005 0.000 0.220 386 A C 1.110 178.571 177.584 -0.206 0.000 1.177 386 A CA 1.702 53.563 52.037 -0.293 0.000 0.636 386 A CB -0.681 17.830 19.000 -0.815 0.000 0.815 386 A HN 0.482 nan 8.150 nan 0.000 0.449 387 V N -0.191 119.652 119.914 -0.117 0.000 2.823 387 V HA 0.624 4.747 4.120 0.005 0.000 0.312 387 V C -2.103 173.962 176.094 -0.047 0.000 1.072 387 V CA -0.613 61.641 62.300 -0.077 0.000 0.937 387 V CB 2.093 33.880 31.823 -0.059 0.000 1.013 387 V HN 0.403 nan 8.190 nan 0.000 0.430 388 D N 3.474 123.843 120.400 -0.051 0.000 2.613 388 D HA 0.194 4.836 4.640 0.005 0.000 0.230 388 D C 0.280 176.528 176.300 -0.087 0.000 1.365 388 D CA -0.269 53.701 54.000 -0.051 0.000 0.976 388 D CB 1.967 42.763 40.800 -0.007 0.000 1.415 388 D HN 0.667 nan 8.370 nan 0.000 0.589 389 E N 1.991 122.077 120.200 -0.191 0.000 2.478 389 E HA -0.114 4.239 4.350 0.005 0.000 0.198 389 E C 0.013 176.419 176.600 -0.324 0.000 1.046 389 E CA 0.554 56.792 56.400 -0.271 0.000 0.870 389 E CB 0.250 29.724 29.700 -0.377 0.000 0.818 389 E HN 0.467 nan 8.360 nan 0.000 0.527 390 H N -0.520 118.556 119.070 0.010 0.000 2.512 390 H HA 0.258 4.817 4.556 0.004 0.000 0.276 390 H C -0.039 175.296 175.328 0.011 0.000 1.126 390 H CA -0.126 55.928 56.048 0.010 0.000 1.060 390 H CB 0.345 30.114 29.762 0.011 0.000 1.646 390 H HN -0.002 nan 8.280 nan 0.000 0.571 391 R N 1.204 121.748 120.500 0.074 0.000 2.854 391 R HA 0.356 4.698 4.340 0.005 0.000 0.271 391 R C -1.143 175.181 176.300 0.039 0.000 0.996 391 R CA -0.636 55.499 56.100 0.058 0.000 0.961 391 R CB 2.042 32.369 30.300 0.046 0.000 1.182 391 R HN 0.039 nan 8.270 nan 0.000 0.479 392 E N 3.450 123.677 120.200 0.045 0.000 2.216 392 E HA 0.384 4.737 4.350 0.005 0.000 0.260 392 E C -2.364 174.271 176.600 0.058 0.000 0.880 392 E CA -2.093 54.331 56.400 0.039 0.000 0.765 392 E CB 1.314 31.036 29.700 0.036 0.000 1.174 392 E HN 0.408 nan 8.360 nan 0.000 0.417 393 P HA 0.131 nan 4.420 nan 0.000 0.272 393 P C 0.023 177.321 177.300 -0.003 0.000 1.230 393 P CA -0.179 62.928 63.100 0.011 0.000 0.788 393 P CB 0.985 32.681 31.700 -0.008 0.000 0.949 394 Q N -0.044 119.747 119.800 -0.015 0.000 2.172 394 Q HA 0.065 4.408 4.340 0.005 0.000 0.200 394 Q C 0.322 176.294 176.000 -0.047 0.000 0.964 394 Q CA 0.791 56.578 55.803 -0.028 0.000 0.855 394 Q CB 0.027 28.745 28.738 -0.033 0.000 0.918 394 Q HN 0.444 nan 8.270 nan 0.000 0.444 395 L N 1.160 122.351 121.223 -0.054 0.000 2.296 395 L HA 0.120 4.463 4.340 0.005 0.000 0.286 395 L C 0.722 177.533 176.870 -0.099 0.000 1.023 395 L CA -0.463 54.328 54.840 -0.081 0.000 0.812 395 L CB 1.362 43.382 42.059 -0.067 0.000 1.223 395 L HN 0.085 nan 8.230 nan 0.000 0.421 396 L N 3.059 124.201 121.223 -0.134 0.000 2.131 396 L HA -0.158 4.184 4.340 0.005 0.000 0.210 396 L C 1.985 178.755 176.870 -0.167 0.000 1.092 396 L CA 1.553 56.297 54.840 -0.160 0.000 0.759 396 L CB -0.378 41.578 42.059 -0.171 0.000 0.903 396 L HN 0.569 nan 8.230 nan 0.000 0.435 397 L N -0.187 120.951 121.223 -0.141 0.000 2.034 397 L HA -0.328 4.015 4.340 0.005 0.000 0.217 397 L C 2.179 178.996 176.870 -0.089 0.000 1.077 397 L CA 1.881 56.658 54.840 -0.105 0.000 0.769 397 L CB -1.416 40.616 42.059 -0.046 0.000 0.890 397 L HN 0.352 nan 8.230 nan 0.000 0.435 398 D N -1.162 119.189 120.400 -0.082 0.000 2.265 398 D HA -0.178 4.465 4.640 0.005 0.000 0.208 398 D C 2.232 178.474 176.300 -0.096 0.000 0.977 398 D CA 0.724 54.684 54.000 -0.067 0.000 0.871 398 D CB -0.032 40.739 40.800 -0.049 0.000 0.925 398 D HN 0.263 nan 8.370 nan 0.000 0.485 399 I N 0.999 121.462 120.570 -0.178 0.000 2.252 399 I HA -0.212 3.960 4.170 0.005 0.000 0.245 399 I C 2.272 178.300 176.117 -0.147 0.000 1.102 399 I CA 1.091 62.213 61.300 -0.297 0.000 1.385 399 I CB -0.181 37.457 38.000 -0.604 0.000 1.064 399 I HN -0.089 nan 8.210 nan 0.000 0.414 400 K N 0.399 120.761 120.400 -0.062 0.000 2.103 400 K HA -0.234 4.089 4.320 0.005 0.000 0.207 400 K C 1.844 178.459 176.600 0.024 0.000 1.048 400 K CA 1.484 57.800 56.287 0.047 0.000 0.930 400 K CB 0.013 32.498 32.500 -0.025 0.000 0.716 400 K HN 0.267 nan 8.250 nan 0.000 0.444 401 E N 1.123 121.314 120.200 -0.014 0.000 2.028 401 E HA -0.177 4.175 4.350 0.005 0.000 0.191 401 E C 1.961 178.565 176.600 0.006 0.000 0.988 401 E CA 1.346 57.742 56.400 -0.007 0.000 0.799 401 E CB -0.277 29.416 29.700 -0.012 0.000 0.755 401 E HN 0.501 nan 8.360 nan 0.000 0.447 402 E N 0.830 121.033 120.200 0.006 0.000 2.070 402 E HA -0.172 4.181 4.350 0.005 0.000 0.197 402 E C 2.339 178.962 176.600 0.038 0.000 1.004 402 E CA 1.095 57.514 56.400 0.031 0.000 0.805 402 E CB -0.323 29.416 29.700 0.065 0.000 0.744 402 E HN 0.241 nan 8.360 nan 0.000 0.451 403 I N 1.006 121.596 120.570 0.033 0.000 2.179 403 I HA -0.260 3.913 4.170 0.005 0.000 0.242 403 I C 2.643 178.780 176.117 0.034 0.000 1.088 403 I CA 1.247 62.559 61.300 0.021 0.000 1.357 403 I CB -0.235 37.748 38.000 -0.028 0.000 1.051 403 I HN 0.119 nan 8.210 nan 0.000 0.409 404 E N 0.701 120.930 120.200 0.049 0.000 2.106 404 E HA -0.215 4.137 4.350 0.005 0.000 0.192 404 E C 1.058 177.671 176.600 0.022 0.000 0.984 404 E CA 1.087 57.512 56.400 0.041 0.000 0.806 404 E CB 0.176 29.892 29.700 0.027 0.000 0.750 404 E HN 0.386 nan 8.360 nan 0.000 0.458 405 D N 0.084 120.494 120.400 0.017 0.000 2.328 405 D HA -0.021 4.622 4.640 0.005 0.000 0.226 405 D C -0.034 176.273 176.300 0.013 0.000 1.066 405 D CA 0.349 54.357 54.000 0.013 0.000 0.861 405 D CB 0.243 41.049 40.800 0.010 0.000 0.912 405 D HN 0.208 nan 8.370 nan 0.000 0.521 406 E N -0.742 119.467 120.200 0.015 0.000 3.413 406 E HA -0.245 4.108 4.350 0.005 0.000 0.300 406 E C 0.586 177.191 176.600 0.008 0.000 0.891 406 E CA 0.466 56.871 56.400 0.009 0.000 1.050 406 E CB -0.828 28.876 29.700 0.005 0.000 1.534 406 E HN 0.200 nan 8.360 nan 0.000 0.436 407 E N 0.070 120.281 120.200 0.017 0.000 2.216 407 E HA 0.049 4.402 4.350 0.005 0.000 0.192 407 E C 0.249 176.860 176.600 0.018 0.000 0.988 407 E CA 0.971 57.381 56.400 0.017 0.000 0.834 407 E CB 0.237 29.953 29.700 0.027 0.000 0.772 407 E HN 0.042 nan 8.360 nan 0.000 0.479 408 K N -0.659 119.763 120.400 0.037 0.000 2.512 408 K HA 0.336 4.659 4.320 0.005 0.000 0.263 408 K C -1.064 175.552 176.600 0.026 0.000 0.966 408 K CA -0.610 55.702 56.287 0.042 0.000 0.851 408 K CB 2.091 34.694 32.500 0.172 0.000 1.395 408 K HN -0.030 nan 8.250 nan 0.000 0.440 409 T N -1.226 113.321 114.554 -0.013 0.000 2.952 409 T HA 0.321 4.673 4.350 0.005 0.000 0.286 409 T C 1.346 176.020 174.700 -0.044 0.000 1.024 409 T CA -0.835 61.236 62.100 -0.048 0.000 1.029 409 T CB 0.956 69.779 68.868 -0.074 0.000 1.094 409 T HN 0.658 nan 8.240 nan 0.000 0.515 410 I N 0.624 121.091 120.570 -0.172 0.000 2.118 410 I HA -0.216 3.956 4.170 0.005 0.000 0.241 410 I C 2.316 178.356 176.117 -0.130 0.000 1.070 410 I CA 1.683 62.835 61.300 -0.248 0.000 1.327 410 I CB -0.293 37.442 38.000 -0.442 0.000 1.034 410 I HN 0.749 nan 8.210 nan 0.000 0.405 411 E N 0.678 120.800 120.200 -0.130 0.000 2.171 411 E HA -0.283 4.070 4.350 0.005 0.000 0.197 411 E C 1.782 178.306 176.600 -0.126 0.000 0.997 411 E CA 1.690 58.017 56.400 -0.122 0.000 0.810 411 E CB -0.427 29.206 29.700 -0.111 0.000 0.738 411 E HN 0.652 nan 8.360 nan 0.000 0.467 412 D N -0.407 119.905 120.400 -0.147 0.000 2.182 412 D HA -0.154 4.489 4.640 0.005 0.000 0.201 412 D C 1.373 177.451 176.300 -0.370 0.000 0.986 412 D CA 1.209 55.049 54.000 -0.268 0.000 0.847 412 D CB -0.103 40.489 40.800 -0.347 0.000 0.942 412 D HN 0.318 nan 8.370 nan 0.000 0.467 413 Y N -0.068 120.166 120.300 -0.110 0.000 2.462 413 Y HA 0.282 4.834 4.550 0.004 0.000 0.253 413 Y C 0.941 176.789 175.900 -0.086 0.000 1.095 413 Y CA -0.498 57.547 58.100 -0.092 0.000 1.283 413 Y CB 0.359 38.759 38.460 -0.099 0.000 1.138 413 Y HN -0.180 nan 8.280 nan 0.000 0.522 414 I N 1.515 122.088 120.570 0.006 0.000 2.845 414 I HA -0.159 4.013 4.170 0.005 0.000 0.296 414 I C 0.526 176.631 176.117 -0.020 0.000 1.216 414 I CA 0.316 61.592 61.300 -0.040 0.000 1.438 414 I CB 0.182 38.104 38.000 -0.129 0.000 1.342 414 I HN 0.090 nan 8.210 nan 0.000 0.577 415 D N 6.133 126.537 120.400 0.007 0.000 2.472 415 D HA -0.048 4.594 4.640 0.005 0.000 0.248 415 D C 0.866 177.162 176.300 -0.006 0.000 1.174 415 D CA 0.440 54.453 54.000 0.021 0.000 0.883 415 D CB 0.777 41.609 40.800 0.053 0.000 1.149 415 D HN 0.405 nan 8.370 nan 0.000 0.488 416 K N 2.250 122.644 120.400 -0.011 0.000 2.365 416 K HA -0.037 4.285 4.320 0.005 0.000 0.199 416 K C 0.992 177.587 176.600 -0.007 0.000 1.045 416 K CA 0.560 56.835 56.287 -0.021 0.000 0.962 416 K CB 0.264 32.748 32.500 -0.028 0.000 0.759 416 K HN 0.309 nan 8.250 nan 0.000 0.469 417 K N 1.560 121.965 120.400 0.008 0.000 2.878 417 K HA 0.049 4.372 4.320 0.005 0.000 0.242 417 K C 0.116 176.731 176.600 0.026 0.000 0.985 417 K CA 0.260 56.557 56.287 0.017 0.000 1.168 417 K CB -0.408 32.106 32.500 0.023 0.000 0.993 417 K HN 0.238 nan 8.250 nan 0.000 0.476 418 M N -2.142 117.471 119.600 0.023 0.000 2.578 418 M HA 0.228 4.711 4.480 0.005 0.000 0.276 418 M C -0.729 175.580 176.300 0.015 0.000 1.245 418 M CA -0.803 54.519 55.300 0.036 0.000 0.871 418 M CB 1.685 34.336 32.600 0.085 0.000 1.722 418 M HN 0.028 nan 8.290 nan 0.000 0.473 419 N N -1.115 117.599 118.700 0.023 0.000 2.197 419 N HA 0.104 4.846 4.740 0.005 0.000 0.228 419 N C -0.572 174.943 175.510 0.009 0.000 1.212 419 N CA -0.307 52.744 53.050 0.003 0.000 0.883 419 N CB 0.475 38.961 38.487 -0.001 0.000 1.107 419 N HN 0.772 nan 8.380 nan 0.000 0.519 420 D N 0.424 120.852 120.400 0.046 0.000 2.559 420 D HA 0.133 4.775 4.640 0.005 0.000 0.234 420 D C -0.291 176.056 176.300 0.079 0.000 1.226 420 D CA -0.542 53.505 54.000 0.078 0.000 0.830 420 D CB 0.351 41.227 40.800 0.128 0.000 1.028 420 D HN 0.264 nan 8.370 nan 0.000 0.492 421 A N 1.960 124.728 122.820 -0.086 0.000 2.910 421 A HA 0.231 4.554 4.320 0.005 0.000 0.316 421 A C 0.325 177.665 177.584 -0.406 0.000 1.493 421 A CA -0.765 51.010 52.037 -0.436 0.000 1.150 421 A CB -0.147 18.546 19.000 -0.512 0.000 1.159 421 A HN 0.329 nan 8.150 nan 0.000 0.526 422 D N 1.820 122.063 120.400 -0.262 0.000 2.423 422 D HA -0.039 4.604 4.640 0.005 0.000 0.238 422 D C 1.121 177.288 176.300 -0.222 0.000 1.142 422 D CA 0.508 54.414 54.000 -0.157 0.000 0.884 422 D CB 1.025 41.806 40.800 -0.032 0.000 1.199 422 D HN 0.363 nan 8.370 nan 0.000 0.438 423 S N 1.915 117.524 115.700 -0.151 0.000 2.406 423 S HA -0.163 4.309 4.470 0.005 0.000 0.228 423 S C 1.729 176.275 174.600 -0.089 0.000 1.020 423 S CA 1.155 59.267 58.200 -0.147 0.000 0.965 423 S CB -0.592 62.544 63.200 -0.106 0.000 0.798 423 S HN 0.624 nan 8.310 nan 0.000 0.488 424 T N 3.290 117.821 114.554 -0.038 0.000 2.622 424 T HA -0.135 4.218 4.350 0.005 0.000 0.266 424 T C 2.378 177.110 174.700 0.054 0.000 1.047 424 T CA 2.203 64.311 62.100 0.013 0.000 1.159 424 T CB -0.890 67.996 68.868 0.030 0.000 0.863 424 T HN 0.788 nan 8.240 nan 0.000 0.422 425 S N 1.425 117.188 115.700 0.104 0.000 2.382 425 S HA -0.084 4.389 4.470 0.005 0.000 0.228 425 S C 2.216 177.000 174.600 0.307 0.000 1.027 425 S CA 0.993 59.349 58.200 0.260 0.000 0.991 425 S CB -1.005 62.482 63.200 0.479 0.000 0.823 425 S HN 0.303 nan 8.310 nan 0.000 0.469 426 V N 2.417 122.318 119.914 -0.022 0.000 2.295 426 V HA -0.199 3.924 4.120 0.005 0.000 0.246 426 V C 2.745 178.863 176.094 0.041 0.000 1.049 426 V CA 2.206 64.391 62.300 -0.191 0.000 1.024 426 V CB -0.975 30.501 31.823 -0.580 0.000 0.648 426 V HN 0.511 nan 8.190 nan 0.000 0.447 427 E N 0.197 120.409 120.200 0.020 0.000 2.085 427 E HA -0.215 4.138 4.350 0.005 0.000 0.194 427 E C 2.307 178.992 176.600 0.142 0.000 0.994 427 E CA 1.371 57.819 56.400 0.080 0.000 0.801 427 E CB -0.363 29.359 29.700 0.037 0.000 0.743 427 E HN 0.612 nan 8.360 nan 0.000 0.453 428 A N 0.888 123.788 122.820 0.134 0.000 1.933 428 A HA -0.185 4.138 4.320 0.005 0.000 0.218 428 A C 2.099 179.774 177.584 0.151 0.000 1.175 428 A CA 1.322 53.439 52.037 0.134 0.000 0.628 428 A CB -0.404 18.676 19.000 0.133 0.000 0.814 428 A HN 0.241 nan 8.150 nan 0.000 0.444 429 M N -2.219 117.518 119.600 0.227 0.000 2.200 429 M HA -0.104 4.379 4.480 0.005 0.000 0.265 429 M C 2.096 178.480 176.300 0.140 0.000 1.066 429 M CA 1.753 57.173 55.300 0.200 0.000 1.127 429 M CB -0.238 32.556 32.600 0.324 0.000 1.379 429 M HN 0.550 nan 8.290 nan 0.000 0.420 430 Y N 0.033 120.368 120.300 0.058 0.000 2.207 430 Y HA -0.258 4.294 4.550 0.003 0.000 0.287 430 Y C 2.697 178.593 175.900 -0.007 0.000 1.156 430 Y CA 2.090 60.194 58.100 0.006 0.000 1.182 430 Y CB -0.495 37.960 38.460 -0.007 0.000 0.979 430 Y HN 0.355 nan 8.280 nan 0.000 0.521 431 S N -1.206 114.484 115.700 -0.017 0.000 2.423 431 S HA -0.115 4.358 4.470 0.005 0.000 0.231 431 S C 1.911 176.443 174.600 -0.114 0.000 1.014 431 S CA 1.280 59.431 58.200 -0.082 0.000 0.965 431 S CB -0.667 62.550 63.200 0.029 0.000 0.785 431 S HN 0.269 nan 8.310 nan 0.000 0.495 432 V N 1.902 121.772 119.914 -0.073 0.000 2.407 432 V HA 0.020 4.143 4.120 0.005 0.000 0.245 432 V C 2.986 179.008 176.094 -0.121 0.000 1.041 432 V CA 1.483 63.752 62.300 -0.051 0.000 1.040 432 V CB -1.370 30.457 31.823 0.007 0.000 0.671 432 V HN 0.599 nan 8.190 nan 0.000 0.455 433 A N -0.347 122.348 122.820 -0.208 0.000 1.908 433 A HA -0.254 4.069 4.320 0.005 0.000 0.218 433 A C 2.570 179.951 177.584 -0.338 0.000 1.181 433 A CA 2.317 54.187 52.037 -0.278 0.000 0.627 433 A CB -0.864 17.957 19.000 -0.299 0.000 0.818 433 A HN 0.479 nan 8.150 nan 0.000 0.445 434 S N -0.750 114.668 115.700 -0.469 0.000 2.359 434 S HA -0.266 4.207 4.470 0.005 0.000 0.224 434 S C 2.180 176.652 174.600 -0.214 0.000 1.035 434 S CA 1.888 59.832 58.200 -0.426 0.000 1.018 434 S CB -0.409 62.483 63.200 -0.515 0.000 0.876 434 S HN 0.682 nan 8.310 nan 0.000 0.448 435 Q N -0.415 119.306 119.800 -0.132 0.000 2.084 435 Q HA -0.110 4.233 4.340 0.005 0.000 0.202 435 Q C 2.565 178.569 176.000 0.007 0.000 0.978 435 Q CA 1.769 57.558 55.803 -0.024 0.000 0.844 435 Q CB -0.439 28.301 28.738 0.003 0.000 0.898 435 Q HN 0.647 nan 8.270 nan 0.000 0.426 436 C N 0.346 119.627 119.300 -0.033 0.000 2.419 436 C HA -0.092 4.371 4.460 0.005 0.000 0.281 436 C C 2.142 177.086 174.990 -0.076 0.000 1.336 436 C CA 0.555 59.569 59.018 -0.007 0.000 1.770 436 C CB -0.771 26.961 27.740 -0.013 0.000 1.929 436 C HN 0.438 nan 8.230 nan 0.000 0.509 437 L N -0.952 120.153 121.223 -0.198 0.000 2.611 437 L HA 0.142 4.485 4.340 0.005 0.000 0.229 437 L C 0.805 177.651 176.870 -0.041 0.000 1.137 437 L CA -0.147 54.467 54.840 -0.377 0.000 0.901 437 L CB -0.731 41.059 42.059 -0.448 0.000 1.098 437 L HN 0.457 nan 8.230 nan 0.000 0.456 438 H N 0.887 119.965 119.070 0.012 0.000 3.140 438 H HA -0.103 4.456 4.556 0.004 0.000 0.316 438 H C 1.251 176.687 175.328 0.181 0.000 0.986 438 H CA 0.179 56.275 56.048 0.079 0.000 1.397 438 H CB 0.827 30.623 29.762 0.056 0.000 1.377 438 H HN 0.131 nan 8.280 nan 0.000 0.585 439 E N 3.787 124.264 120.200 0.462 0.000 2.110 439 E HA -0.147 4.206 4.350 0.005 0.000 0.193 439 E C 0.047 176.808 176.600 0.268 0.000 0.988 439 E CA 1.214 57.818 56.400 0.339 0.000 0.804 439 E CB 0.123 29.950 29.700 0.212 0.000 0.745 439 E HN 0.544 nan 8.360 nan 0.000 0.458 440 K N 2.050 122.626 120.400 0.292 0.000 2.292 440 K HA 0.035 4.357 4.320 0.005 0.000 0.290 440 K C 1.184 177.775 176.600 -0.016 0.000 1.083 440 K CA -0.103 56.182 56.287 -0.003 0.000 0.918 440 K CB 0.713 33.089 32.500 -0.206 0.000 1.089 440 K HN 0.040 nan 8.250 nan 0.000 0.473 441 K N 1.764 122.175 120.400 0.019 0.000 2.127 441 K HA -0.244 4.078 4.320 0.005 0.000 0.208 441 K C 0.855 177.466 176.600 0.018 0.000 1.047 441 K CA 1.499 57.807 56.287 0.035 0.000 0.927 441 K CB -0.064 32.440 32.500 0.006 0.000 0.716 441 K HN 0.317 nan 8.250 nan 0.000 0.450 442 N N 0.957 119.647 118.700 -0.017 0.000 2.515 442 N HA -0.028 4.714 4.740 0.005 0.000 0.185 442 N C 0.605 176.106 175.510 -0.015 0.000 1.109 442 N CA 0.795 53.846 53.050 0.002 0.000 0.903 442 N CB 0.233 38.726 38.487 0.009 0.000 0.969 442 N HN 0.451 nan 8.380 nan 0.000 0.450 443 K N 0.379 120.727 120.400 -0.087 0.000 2.374 443 K HA 0.148 4.470 4.320 0.005 0.000 0.196 443 K C 0.348 176.947 176.600 -0.001 0.000 1.023 443 K CA -0.072 56.151 56.287 -0.107 0.000 1.103 443 K CB 0.668 32.967 32.500 -0.335 0.000 0.848 443 K HN 0.064 nan 8.250 nan 0.000 0.528 444 R N 2.478 123.008 120.500 0.050 0.000 2.539 444 R HA 0.136 4.479 4.340 0.005 0.000 0.275 444 R C -2.245 174.105 176.300 0.084 0.000 1.077 444 R CA -1.567 54.591 56.100 0.097 0.000 1.097 444 R CB -0.102 30.276 30.300 0.130 0.000 1.018 444 R HN -0.008 nan 8.270 nan 0.000 0.483 445 P HA 0.007 nan 4.420 nan 0.000 0.274 445 P C -1.094 176.261 177.300 0.092 0.000 1.231 445 P CA -0.385 62.761 63.100 0.076 0.000 0.790 445 P CB 0.562 32.303 31.700 0.068 0.000 0.951 446 D N 0.935 121.388 120.400 0.088 0.000 2.383 446 D HA 0.013 4.656 4.640 0.005 0.000 0.248 446 D C 1.105 177.455 176.300 0.083 0.000 1.170 446 D CA -0.597 53.466 54.000 0.104 0.000 0.977 446 D CB 0.396 41.258 40.800 0.103 0.000 1.120 446 D HN 0.140 nan 8.370 nan 0.000 0.481 447 I N -0.039 120.583 120.570 0.088 0.000 2.361 447 I HA -0.207 3.966 4.170 0.005 0.000 0.251 447 I C 2.109 178.220 176.117 -0.011 0.000 1.133 447 I CA 1.517 62.812 61.300 -0.008 0.000 1.413 447 I CB -0.380 37.541 38.000 -0.132 0.000 1.073 447 I HN 0.470 nan 8.210 nan 0.000 0.424 448 K N 0.676 121.087 120.400 0.019 0.000 2.063 448 K HA -0.262 4.060 4.320 0.005 0.000 0.208 448 K C 2.154 178.767 176.600 0.022 0.000 1.048 448 K CA 1.695 57.992 56.287 0.016 0.000 0.928 448 K CB -0.218 32.296 32.500 0.023 0.000 0.713 448 K HN 0.107 nan 8.250 nan 0.000 0.442 449 K N -0.206 120.214 120.400 0.034 0.000 2.103 449 K HA 0.013 4.336 4.320 0.005 0.000 0.204 449 K C 1.692 178.319 176.600 0.044 0.000 1.052 449 K CA 1.081 57.391 56.287 0.038 0.000 0.945 449 K CB -0.275 32.251 32.500 0.043 0.000 0.722 449 K HN 0.012 nan 8.250 nan 0.000 0.443 450 V N 1.250 121.194 119.914 0.050 0.000 2.287 450 V HA -0.293 3.829 4.120 0.005 0.000 0.248 450 V C 2.582 178.714 176.094 0.063 0.000 1.053 450 V CA 2.339 64.684 62.300 0.074 0.000 1.027 450 V CB -0.539 31.341 31.823 0.095 0.000 0.646 450 V HN 0.536 nan 8.190 nan 0.000 0.447 451 Q N -0.603 119.211 119.800 0.023 0.000 2.046 451 Q HA -0.259 4.084 4.340 0.005 0.000 0.200 451 Q C 2.350 178.366 176.000 0.028 0.000 0.975 451 Q CA 1.955 57.766 55.803 0.014 0.000 0.836 451 Q CB -0.119 28.611 28.738 -0.014 0.000 0.896 451 Q HN 0.706 nan 8.270 nan 0.000 0.428 452 Q N 0.202 120.018 119.800 0.028 0.000 2.014 452 Q HA -0.220 4.123 4.340 0.005 0.000 0.207 452 Q C 2.274 178.295 176.000 0.036 0.000 0.993 452 Q CA 2.035 57.856 55.803 0.030 0.000 0.850 452 Q CB -0.297 28.458 28.738 0.028 0.000 0.916 452 Q HN 0.422 nan 8.270 nan 0.000 0.417 453 L N 0.290 121.539 121.223 0.042 0.000 2.079 453 L HA -0.229 4.113 4.340 0.005 0.000 0.210 453 L C 2.348 179.248 176.870 0.050 0.000 1.081 453 L CA 0.939 55.807 54.840 0.046 0.000 0.752 453 L CB -0.476 41.612 42.059 0.049 0.000 0.896 453 L HN 0.259 nan 8.230 nan 0.000 0.433 454 L N -0.985 120.270 121.223 0.055 0.000 2.141 454 L HA -0.215 4.128 4.340 0.005 0.000 0.209 454 L C 2.642 179.530 176.870 0.030 0.000 1.094 454 L CA 0.870 55.739 54.840 0.048 0.000 0.763 454 L CB -0.349 41.749 42.059 0.065 0.000 0.908 454 L HN 0.257 nan 8.230 nan 0.000 0.437 455 Q N 0.322 120.140 119.800 0.030 0.000 2.046 455 Q HA -0.207 4.135 4.340 0.005 0.000 0.200 455 Q C 2.084 178.102 176.000 0.030 0.000 0.975 455 Q CA 1.643 57.461 55.803 0.025 0.000 0.836 455 Q CB 0.037 28.789 28.738 0.024 0.000 0.896 455 Q HN 0.441 nan 8.270 nan 0.000 0.428 456 E N -0.172 120.049 120.200 0.035 0.000 2.110 456 E HA -0.205 4.147 4.350 0.005 0.000 0.193 456 E C 1.858 178.487 176.600 0.048 0.000 0.988 456 E CA 1.152 57.575 56.400 0.038 0.000 0.804 456 E CB -0.263 29.459 29.700 0.038 0.000 0.745 456 E HN 0.438 nan 8.360 nan 0.000 0.458 457 M N 0.755 120.387 119.600 0.054 0.000 2.195 457 M HA -0.125 4.358 4.480 0.005 0.000 0.260 457 M C 1.178 177.525 176.300 0.078 0.000 1.066 457 M CA 1.161 56.505 55.300 0.075 0.000 1.089 457 M CB 0.107 32.755 32.600 0.080 0.000 1.377 457 M HN -0.049 nan 8.290 nan 0.000 0.411 458 T N 0.000 114.586 114.554 0.053 0.000 3.816 458 T HA 0.000 4.353 4.350 0.005 0.000 0.228 458 T CA 0.000 62.130 62.100 0.050 0.000 1.349 458 T CB 0.000 68.877 68.868 0.015 0.000 0.612 458 T HN 0.000 nan 8.240 nan 0.000 0.658