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 3pu3_1_B DATA FIRST_RESID 83 DATA SEQUENCE QNGSQLFIKE LRSRTFPSAE DVVARVPGSQ LTLGYMEEHG FTEPILVPKK DATA SEQUENCE DGLGLAVPAP TFYVSDVENY VGPERSVDVT DVTKQKDCKM KLKEFVDYYY DATA SEQUENCE STNRKRVLNV TNLEFSDTRM SSFVEPPDIV KKLSWVENYW PDDALLAKPK DATA SEQUENCE VTKYCLICVK DSYTDFHIDS GGASAWYHVL KGEKTFYLIR PASANISLYE DATA SEQUENCE RWRSASNHSE MFFADQVDKC YKCIVKQGQT LFIPSGWIYA TLTPVDCLAF DATA SEQUENCE AGHFLHSLSV EMQMRAYEVE RRLKLGSLTQ FPNFETACWY MGKHLLEAFK DATA SEQUENCE GSHKSGKQLP PHLVQGAKIL NGAFRSWTKK QAXAEHEDEL PEHFKPSQLI DATA SEQUENCE KDLAKEIRLS EN 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 83 Q HA 0.000 nan 4.340 nan 0.000 0.214 83 Q C 0.000 175.829 176.000 -0.285 0.000 1.003 83 Q CA 0.000 55.749 55.803 -0.090 0.000 1.022 83 Q CB 0.000 28.686 28.738 -0.086 0.000 1.108 84 N N 0.768 119.213 118.700 -0.425 0.000 2.440 84 N HA 0.450 5.193 4.740 0.006 0.000 0.265 84 N C 1.326 176.394 175.510 -0.736 0.000 1.239 84 N CA 1.873 54.307 53.050 -1.027 0.000 0.909 84 N CB 1.012 39.280 38.487 -0.364 0.000 1.066 84 N HN 1.888 nan 8.380 nan 0.000 0.474 85 G N 0.664 108.828 108.800 -1.060 0.000 2.195 85 G HA2 -0.309 3.654 3.960 0.006 0.000 0.246 85 G HA3 -0.309 3.654 3.960 0.006 0.000 0.246 85 G C 0.363 175.241 174.900 -0.038 0.000 0.984 85 G CA 0.419 45.399 45.100 -0.201 0.000 0.633 85 G HN 0.860 nan 8.290 nan 0.000 0.525 86 S N -0.153 115.500 115.700 -0.077 0.000 2.589 86 S HA 0.361 4.834 4.470 0.006 0.000 0.265 86 S C 1.360 176.009 174.600 0.081 0.000 1.342 86 S CA 0.931 59.141 58.200 0.016 0.000 1.005 86 S CB 1.450 64.653 63.200 0.005 0.000 0.909 86 S HN 0.565 nan 8.310 nan 0.000 0.555 87 Q N 0.694 120.527 119.800 0.055 0.000 2.096 87 Q HA -0.157 4.187 4.340 0.006 0.000 0.204 87 Q C 2.486 178.511 176.000 0.041 0.000 0.982 87 Q CA 2.059 57.891 55.803 0.049 0.000 0.850 87 Q CB -0.910 27.847 28.738 0.031 0.000 0.901 87 Q HN 0.909 nan 8.270 nan 0.000 0.422 88 L N -0.086 121.161 121.223 0.040 0.000 2.083 88 L HA -0.142 4.202 4.340 0.006 0.000 0.209 88 L C 2.326 179.202 176.870 0.011 0.000 1.083 88 L CA 2.144 56.995 54.840 0.018 0.000 0.752 88 L CB -1.842 40.228 42.059 0.018 0.000 0.899 88 L HN 0.465 nan 8.230 nan 0.000 0.433 89 F N 0.128 120.007 119.950 -0.119 0.000 2.046 89 F HA -0.219 4.313 4.527 0.007 0.000 0.297 89 F C 2.174 177.840 175.800 -0.223 0.000 1.123 89 F CA 2.387 60.270 58.000 -0.195 0.000 1.199 89 F CB -0.234 38.633 39.000 -0.221 0.000 0.972 89 F HN 0.177 nan 8.300 nan 0.000 0.474 90 I N 1.470 122.003 120.570 -0.062 0.000 2.208 90 I HA -0.291 3.883 4.170 0.006 0.000 0.245 90 I C 2.751 178.775 176.117 -0.154 0.000 1.097 90 I CA 2.315 63.533 61.300 -0.137 0.000 1.363 90 I CB -1.542 36.471 38.000 0.022 0.000 1.051 90 I HN 0.243 nan 8.210 nan 0.000 0.413 91 K N 0.482 120.823 120.400 -0.099 0.000 2.063 91 K HA -0.179 4.145 4.320 0.006 0.000 0.208 91 K C 2.225 178.752 176.600 -0.120 0.000 1.048 91 K CA 2.076 58.315 56.287 -0.079 0.000 0.928 91 K CB -1.788 30.682 32.500 -0.050 0.000 0.713 91 K HN 0.541 nan 8.250 nan 0.000 0.442 92 E N 0.506 120.593 120.200 -0.189 0.000 2.107 92 E HA 0.092 4.446 4.350 0.006 0.000 0.191 92 E C 2.058 178.491 176.600 -0.278 0.000 0.982 92 E CA 1.270 57.537 56.400 -0.221 0.000 0.809 92 E CB -0.623 28.924 29.700 -0.254 0.000 0.756 92 E HN 0.464 nan 8.360 nan 0.000 0.459 93 L N 0.841 121.808 121.223 -0.427 0.000 2.046 93 L HA -0.106 4.237 4.340 0.006 0.000 0.208 93 L C 2.434 179.263 176.870 -0.067 0.000 1.077 93 L CA 2.208 56.805 54.840 -0.405 0.000 0.747 93 L CB -0.412 41.239 42.059 -0.679 0.000 0.896 93 L HN 0.273 nan 8.230 nan 0.000 0.432 94 R N -0.434 120.037 120.500 -0.049 0.000 2.081 94 R HA -0.050 4.294 4.340 0.006 0.000 0.235 94 R C 1.384 177.716 176.300 0.052 0.000 1.131 94 R CA 1.372 57.501 56.100 0.049 0.000 0.960 94 R CB -0.633 29.680 30.300 0.022 0.000 0.856 94 R HN 0.602 nan 8.270 nan 0.000 0.436 95 S N 0.831 116.524 115.700 -0.011 0.000 2.945 95 S HA 0.230 4.703 4.470 0.006 0.000 0.227 95 S C 0.049 174.621 174.600 -0.046 0.000 1.353 95 S CA -0.674 57.516 58.200 -0.016 0.000 1.236 95 S CB 0.121 63.300 63.200 -0.034 0.000 1.069 95 S HN 0.116 nan 8.310 nan 0.000 0.509 96 R N 0.937 121.430 120.500 -0.012 0.000 2.621 96 R HA 0.396 4.740 4.340 0.006 0.000 0.292 96 R C -1.142 175.114 176.300 -0.073 0.000 0.969 96 R CA -0.303 55.727 56.100 -0.115 0.000 0.887 96 R CB 1.714 31.874 30.300 -0.234 0.000 1.180 96 R HN 0.355 nan 8.270 nan 0.000 0.450 97 T N 4.089 118.538 114.554 -0.174 0.000 2.817 97 T HA 0.405 4.758 4.350 0.006 0.000 0.293 97 T C -0.528 174.029 174.700 -0.237 0.000 0.964 97 T CA 0.098 62.152 62.100 -0.076 0.000 1.085 97 T CB 0.268 69.102 68.868 -0.056 0.000 0.921 97 T HN 0.258 nan 8.240 nan 0.000 0.502 98 F N 2.558 122.580 119.950 0.120 0.000 2.577 98 F HA 0.471 5.002 4.527 0.005 0.000 0.318 98 F C -1.885 173.984 175.800 0.115 0.000 1.065 98 F CA -2.614 55.468 58.000 0.137 0.000 0.929 98 F CB 1.173 40.321 39.000 0.246 0.000 1.237 98 F HN 0.347 nan 8.300 nan 0.000 0.468 99 P HA -0.007 nan 4.420 nan 0.000 0.264 99 P C -0.365 177.143 177.300 0.347 0.000 1.193 99 P CA -0.003 63.244 63.100 0.244 0.000 0.763 99 P CB 1.005 32.789 31.700 0.139 0.000 0.810 100 S N 2.279 118.149 115.700 0.283 0.000 2.549 100 S HA 0.194 4.667 4.470 0.006 0.000 0.286 100 S C 1.451 176.218 174.600 0.278 0.000 1.314 100 S CA -0.036 58.307 58.200 0.237 0.000 1.062 100 S CB -0.035 63.257 63.200 0.154 0.000 0.865 100 S HN 0.507 nan 8.310 nan 0.000 0.498 101 A N 4.379 127.320 122.820 0.202 0.000 2.239 101 A HA 0.090 4.413 4.320 0.006 0.000 0.209 101 A C 1.825 179.394 177.584 -0.025 0.000 1.171 101 A CA 0.321 52.411 52.037 0.088 0.000 0.768 101 A CB -0.358 18.678 19.000 0.061 0.000 0.790 101 A HN 0.883 nan 8.150 nan 0.000 0.478 102 E N 0.787 121.002 120.200 0.026 0.000 2.333 102 E HA -0.153 4.200 4.350 0.006 0.000 0.198 102 E C 0.730 177.319 176.600 -0.019 0.000 1.007 102 E CA 0.821 57.223 56.400 0.003 0.000 0.845 102 E CB -0.136 29.583 29.700 0.031 0.000 0.766 102 E HN 0.629 nan 8.360 nan 0.000 0.507 103 D N -0.195 120.186 120.400 -0.032 0.000 2.178 103 D HA -0.114 4.530 4.640 0.006 0.000 0.202 103 D C 1.955 178.169 176.300 -0.142 0.000 0.974 103 D CA 1.483 55.447 54.000 -0.061 0.000 0.841 103 D CB 0.339 41.131 40.800 -0.013 0.000 0.953 103 D HN 0.272 nan 8.370 nan 0.000 0.478 104 V N -2.477 117.286 119.914 -0.251 0.000 3.431 104 V HA 0.205 4.329 4.120 0.006 0.000 0.255 104 V C 0.555 176.545 176.094 -0.173 0.000 1.403 104 V CA -0.255 61.903 62.300 -0.237 0.000 1.101 104 V CB 0.638 32.207 31.823 -0.424 0.000 0.891 104 V HN -0.198 nan 8.190 nan 0.000 0.446 105 V N 3.393 123.204 119.914 -0.172 0.000 2.368 105 V HA 0.781 4.904 4.120 0.006 0.000 0.266 105 V C 0.930 176.972 176.094 -0.087 0.000 1.045 105 V CA 0.099 62.311 62.300 -0.146 0.000 0.899 105 V CB 0.410 32.142 31.823 -0.151 0.000 1.006 105 V HN 0.625 nan 8.190 nan 0.000 0.470 106 A N 6.359 129.140 122.820 -0.066 0.000 2.407 106 A HA 0.540 4.864 4.320 0.006 0.000 0.248 106 A C 0.380 177.931 177.584 -0.054 0.000 1.082 106 A CA -0.276 51.734 52.037 -0.045 0.000 0.785 106 A CB 0.216 19.203 19.000 -0.022 0.000 1.020 106 A HN 0.834 nan 8.150 nan 0.000 0.489 107 R N 1.066 121.537 120.500 -0.048 0.000 2.229 107 R HA 0.528 4.872 4.340 0.006 0.000 0.332 107 R C -1.386 174.868 176.300 -0.077 0.000 0.989 107 R CA -0.268 55.801 56.100 -0.053 0.000 0.842 107 R CB 1.531 31.811 30.300 -0.034 0.000 1.119 107 R HN 0.456 nan 8.270 nan 0.000 0.456 108 V N 5.388 125.231 119.914 -0.118 0.000 2.588 108 V HA 0.396 4.520 4.120 0.006 0.000 0.304 108 V C -2.148 173.848 176.094 -0.162 0.000 1.042 108 V CA -2.168 60.019 62.300 -0.188 0.000 0.877 108 V CB 2.217 33.814 31.823 -0.377 0.000 0.996 108 V HN 0.695 nan 8.190 nan 0.000 0.425 109 P HA 0.162 nan 4.420 nan 0.000 0.275 109 P C 1.016 178.223 177.300 -0.155 0.000 1.227 109 P CA 0.106 63.139 63.100 -0.112 0.000 0.781 109 P CB 1.245 32.894 31.700 -0.085 0.000 0.906 110 G N 2.673 111.399 108.800 -0.123 0.000 2.513 110 G HA2 -0.340 3.624 3.960 0.006 0.000 0.219 110 G HA3 -0.340 3.624 3.960 0.006 0.000 0.219 110 G C 1.659 176.455 174.900 -0.173 0.000 1.160 110 G CA 1.386 46.398 45.100 -0.147 0.000 0.767 110 G HN 0.620 nan 8.290 nan 0.000 0.571 111 S N -0.156 115.465 115.700 -0.132 0.000 2.420 111 S HA -0.159 4.315 4.470 0.006 0.000 0.237 111 S C 2.118 176.634 174.600 -0.140 0.000 1.023 111 S CA 1.763 59.892 58.200 -0.119 0.000 0.991 111 S CB -0.248 62.901 63.200 -0.085 0.000 0.792 111 S HN 0.398 nan 8.310 nan 0.000 0.488 112 Q N 0.599 120.291 119.800 -0.179 0.000 2.331 112 Q HA 0.290 4.634 4.340 0.006 0.000 0.203 112 Q C 0.712 176.513 176.000 -0.332 0.000 0.944 112 Q CA 0.244 55.926 55.803 -0.202 0.000 0.892 112 Q CB -0.310 28.305 28.738 -0.204 0.000 0.983 112 Q HN 0.564 nan 8.270 nan 0.000 0.482 113 L N 3.262 124.229 121.223 -0.427 0.000 2.415 113 L HA 0.060 4.404 4.340 0.006 0.000 0.269 113 L C 0.428 177.092 176.870 -0.343 0.000 1.244 113 L CA 0.014 54.523 54.840 -0.553 0.000 1.113 113 L CB -0.484 41.193 42.059 -0.638 0.000 1.352 113 L HN 0.118 nan 8.230 nan 0.000 0.433 114 T N -1.876 112.557 114.554 -0.201 0.000 2.927 114 T HA 0.268 4.621 4.350 0.006 0.000 0.286 114 T C 0.770 175.443 174.700 -0.046 0.000 1.040 114 T CA -0.884 61.151 62.100 -0.107 0.000 1.010 114 T CB 1.835 70.673 68.868 -0.050 0.000 1.177 114 T HN 0.190 nan 8.240 nan 0.000 0.546 115 L N 1.439 122.640 121.223 -0.037 0.000 2.083 115 L HA 0.185 4.529 4.340 0.006 0.000 0.209 115 L C 2.434 179.326 176.870 0.038 0.000 1.083 115 L CA 2.568 57.406 54.840 -0.003 0.000 0.752 115 L CB -1.331 40.732 42.059 0.006 0.000 0.899 115 L HN 0.979 nan 8.230 nan 0.000 0.433 116 G N -1.548 107.278 108.800 0.044 0.000 2.453 116 G HA2 -0.391 3.573 3.960 0.006 0.000 0.215 116 G HA3 -0.391 3.573 3.960 0.006 0.000 0.215 116 G C 1.585 176.536 174.900 0.085 0.000 1.201 116 G CA 0.993 46.123 45.100 0.051 0.000 0.784 116 G HN 0.527 nan 8.290 nan 0.000 0.545 117 Y N 0.688 120.990 120.300 0.004 0.000 2.069 117 Y HA -0.283 4.270 4.550 0.006 0.000 0.278 117 Y C 2.963 178.930 175.900 0.113 0.000 1.175 117 Y CA 2.415 60.560 58.100 0.075 0.000 1.134 117 Y CB -0.088 38.350 38.460 -0.036 0.000 0.965 117 Y HN 0.091 nan 8.280 nan 0.000 0.498 118 M N 0.339 120.099 119.600 0.266 0.000 2.106 118 M HA -0.258 4.225 4.480 0.006 0.000 0.259 118 M C 2.093 178.431 176.300 0.064 0.000 1.068 118 M CA 1.759 57.137 55.300 0.130 0.000 1.100 118 M CB -1.259 31.338 32.600 -0.004 0.000 1.351 118 M HN 0.437 nan 8.290 nan 0.000 0.404 119 E N -0.209 120.010 120.200 0.031 0.000 2.031 119 E HA -0.233 4.121 4.350 0.006 0.000 0.193 119 E C 1.931 178.478 176.600 -0.087 0.000 0.994 119 E CA 1.421 57.808 56.400 -0.021 0.000 0.800 119 E CB -0.008 29.695 29.700 0.005 0.000 0.752 119 E HN 0.439 nan 8.360 nan 0.000 0.447 120 E N 0.024 120.141 120.200 -0.139 0.000 2.048 120 E HA -0.245 4.109 4.350 0.006 0.000 0.202 120 E C 1.646 177.987 176.600 -0.431 0.000 1.021 120 E CA 2.068 58.262 56.400 -0.343 0.000 0.825 120 E CB -0.062 29.312 29.700 -0.543 0.000 0.756 120 E HN 0.379 nan 8.360 nan 0.000 0.454 121 H N -2.207 116.719 119.070 -0.241 0.000 2.562 121 H HA 0.355 4.915 4.556 0.007 0.000 0.267 121 H C 1.179 176.476 175.328 -0.052 0.000 0.959 121 H CA 0.688 56.624 56.048 -0.187 0.000 1.204 121 H CB 0.951 30.516 29.762 -0.329 0.000 1.430 121 H HN 0.363 nan 8.280 nan 0.000 0.545 122 G N 0.623 109.472 108.800 0.081 0.000 2.136 122 G HA2 -0.329 3.634 3.960 0.006 0.000 0.242 122 G HA3 -0.329 3.634 3.960 0.006 0.000 0.242 122 G C 0.157 175.203 174.900 0.242 0.000 0.989 122 G CA -0.080 45.081 45.100 0.102 0.000 0.682 122 G HN 0.420 nan 8.290 nan 0.000 0.522 123 F N 0.610 120.602 119.950 0.071 0.000 2.694 123 F HA -0.250 4.280 4.527 0.006 0.000 0.215 123 F C 1.533 177.413 175.800 0.133 0.000 1.032 123 F CA 2.048 60.096 58.000 0.080 0.000 0.871 123 F CB -1.447 37.564 39.000 0.018 0.000 0.776 123 F HN 0.924 nan 8.300 nan 0.000 0.850 124 T N -2.165 112.532 114.554 0.238 0.000 3.023 124 T HA 0.329 4.682 4.350 0.006 0.000 0.253 124 T C 0.431 175.303 174.700 0.287 0.000 1.038 124 T CA 0.325 62.544 62.100 0.198 0.000 0.962 124 T CB 0.430 69.408 68.868 0.184 0.000 1.018 124 T HN 0.512 nan 8.240 nan 0.000 0.521 125 E N 1.604 121.904 120.200 0.167 0.000 2.317 125 E HA 0.439 4.793 4.350 0.006 0.000 0.270 125 E C -3.012 173.494 176.600 -0.157 0.000 0.885 125 E CA -2.915 53.473 56.400 -0.021 0.000 0.760 125 E CB 2.206 31.937 29.700 0.052 0.000 1.227 125 E HN 0.043 nan 8.360 nan 0.000 0.434 126 P HA -0.009 nan 4.420 nan 0.000 0.265 126 P C -0.784 176.466 177.300 -0.084 0.000 1.187 126 P CA 0.733 63.646 63.100 -0.312 0.000 0.766 126 P CB 0.385 31.767 31.700 -0.531 0.000 0.820 127 I N 2.904 123.505 120.570 0.051 0.000 2.436 127 I HA 0.345 4.519 4.170 0.006 0.000 0.289 127 I C -0.365 175.808 176.117 0.094 0.000 1.010 127 I CA -0.987 60.323 61.300 0.016 0.000 1.098 127 I CB 1.797 39.737 38.000 -0.100 0.000 1.266 127 I HN 0.147 nan 8.210 nan 0.000 0.434 128 L N 8.078 129.310 121.223 0.015 0.000 2.296 128 L HA 0.583 4.927 4.340 0.006 0.000 0.286 128 L C -0.922 175.969 176.870 0.036 0.000 1.023 128 L CA -0.330 54.531 54.840 0.035 0.000 0.812 128 L CB 1.617 43.659 42.059 -0.029 0.000 1.223 128 L HN 0.331 nan 8.230 nan 0.000 0.421 129 V N 7.909 127.886 119.914 0.105 0.000 2.313 129 V HA 0.353 4.477 4.120 0.006 0.000 0.278 129 V C -1.754 174.378 176.094 0.064 0.000 1.017 129 V CA -1.024 61.317 62.300 0.067 0.000 0.823 129 V CB 1.133 33.027 31.823 0.118 0.000 1.010 129 V HN 0.725 nan 8.190 nan 0.000 0.443 130 P HA -0.010 nan 4.420 nan 0.000 0.217 130 P C 0.487 177.814 177.300 0.045 0.000 1.150 130 P CA 1.362 64.479 63.100 0.028 0.000 0.832 130 P CB 0.239 31.945 31.700 0.010 0.000 0.787 131 K N 0.418 120.842 120.400 0.040 0.000 2.324 131 K HA 0.307 4.631 4.320 0.006 0.000 0.253 131 K C 0.722 177.352 176.600 0.050 0.000 0.932 131 K CA -0.715 55.601 56.287 0.047 0.000 0.799 131 K CB 0.563 33.075 32.500 0.021 0.000 1.154 131 K HN 0.126 nan 8.250 nan 0.000 0.425 132 K N 0.169 120.612 120.400 0.071 0.000 2.288 132 K HA -0.062 4.261 4.320 0.006 0.000 0.201 132 K C -0.280 176.304 176.600 -0.025 0.000 1.048 132 K CA 0.543 56.850 56.287 0.033 0.000 0.956 132 K CB 0.048 32.554 32.500 0.011 0.000 0.746 132 K HN 0.721 nan 8.250 nan 0.000 0.461 133 D N 1.473 121.861 120.400 -0.020 0.000 2.533 133 D HA -0.008 4.636 4.640 0.006 0.000 0.236 133 D C 0.948 177.212 176.300 -0.059 0.000 1.137 133 D CA 1.689 55.664 54.000 -0.041 0.000 0.867 133 D CB 0.931 41.714 40.800 -0.029 0.000 1.170 133 D HN 0.547 nan 8.370 nan 0.000 0.474 134 G N 1.999 110.754 108.800 -0.075 0.000 2.241 134 G HA2 -0.306 3.657 3.960 0.006 0.000 0.244 134 G HA3 -0.306 3.657 3.960 0.006 0.000 0.244 134 G C 1.049 175.879 174.900 -0.117 0.000 0.998 134 G CA 0.065 45.110 45.100 -0.091 0.000 0.621 134 G HN 0.510 nan 8.290 nan 0.000 0.519 135 L N 0.859 122.012 121.223 -0.117 0.000 2.418 135 L HA 0.363 4.707 4.340 0.006 0.000 0.218 135 L C 2.385 179.150 176.870 -0.175 0.000 1.125 135 L CA 1.005 55.760 54.840 -0.143 0.000 0.835 135 L CB -0.268 41.729 42.059 -0.104 0.000 0.953 135 L HN 1.085 nan 8.230 nan 0.000 0.454 136 G N 1.018 109.721 108.800 -0.162 0.000 2.155 136 G HA2 -0.322 3.642 3.960 0.006 0.000 0.257 136 G HA3 -0.322 3.642 3.960 0.006 0.000 0.257 136 G C 0.116 174.883 174.900 -0.222 0.000 0.983 136 G CA 0.365 45.360 45.100 -0.175 0.000 0.676 136 G HN 0.239 nan 8.290 nan 0.000 0.528 137 L N 0.927 122.002 121.223 -0.247 0.000 2.410 137 L HA 0.671 5.014 4.340 0.006 0.000 0.273 137 L C 0.508 177.214 176.870 -0.273 0.000 1.152 137 L CA 0.328 54.973 54.840 -0.325 0.000 0.855 137 L CB 0.778 42.616 42.059 -0.367 0.000 1.129 137 L HN 0.826 nan 8.230 nan 0.000 0.463 138 A N 6.163 128.816 122.820 -0.279 0.000 2.287 138 A HA 0.745 5.069 4.320 0.006 0.000 0.317 138 A C -0.808 176.620 177.584 -0.261 0.000 1.220 138 A CA -0.003 51.893 52.037 -0.236 0.000 0.835 138 A CB 0.994 19.869 19.000 -0.208 0.000 1.180 138 A HN 1.199 nan 8.150 nan 0.000 0.500 139 V N 0.057 119.830 119.914 -0.234 0.000 3.159 139 V HA 0.840 4.963 4.120 0.006 0.000 0.308 139 V C -2.868 173.158 176.094 -0.114 0.000 1.190 139 V CA -2.029 60.123 62.300 -0.247 0.000 1.037 139 V CB 1.509 33.204 31.823 -0.215 0.000 1.060 139 V HN 0.726 nan 8.190 nan 0.000 0.437 140 P HA 0.477 nan 4.420 nan 0.000 0.275 140 P C -0.143 177.248 177.300 0.153 0.000 1.266 140 P CA -0.043 63.127 63.100 0.117 0.000 0.793 140 P CB 0.704 32.461 31.700 0.095 0.000 1.074 141 A N 1.573 124.511 122.820 0.197 0.000 2.406 141 A HA 0.289 4.613 4.320 0.006 0.000 0.243 141 A C -1.395 176.300 177.584 0.186 0.000 1.082 141 A CA -0.961 51.171 52.037 0.158 0.000 0.786 141 A CB -1.006 18.066 19.000 0.119 0.000 1.029 141 A HN 0.449 nan 8.150 nan 0.000 0.495 142 P HA -0.030 nan 4.420 nan 0.000 0.244 142 P C 0.722 178.073 177.300 0.085 0.000 1.211 142 P CA 1.229 64.423 63.100 0.157 0.000 0.760 142 P CB -0.446 31.341 31.700 0.145 0.000 0.961 143 T N -5.051 109.490 114.554 -0.021 0.000 3.086 143 T HA 0.132 4.486 4.350 0.006 0.000 0.250 143 T C 0.216 174.499 174.700 -0.695 0.000 1.074 143 T CA -0.446 61.437 62.100 -0.362 0.000 0.988 143 T CB -0.814 67.924 68.868 -0.217 0.000 0.988 143 T HN -0.057 nan 8.240 nan 0.000 0.530 144 F N 3.260 123.018 119.950 -0.319 0.000 2.471 144 F HA 0.443 4.973 4.527 0.005 0.000 0.365 144 F C -0.517 175.208 175.800 -0.125 0.000 1.095 144 F CA -1.130 56.758 58.000 -0.187 0.000 1.174 144 F CB 0.177 39.203 39.000 0.043 0.000 1.105 144 F HN 0.032 nan 8.300 nan 0.000 0.535 145 Y N 4.055 124.281 120.300 -0.123 0.000 2.519 145 Y HA 0.305 4.858 4.550 0.005 0.000 0.324 145 Y C 0.993 176.873 175.900 -0.034 0.000 1.214 145 Y CA -1.241 56.859 58.100 0.001 0.000 1.260 145 Y CB 0.392 38.863 38.460 0.019 0.000 1.311 145 Y HN 0.286 nan 8.280 nan 0.000 0.505 146 V N 0.304 120.340 119.914 0.204 0.000 2.515 146 V HA -0.239 3.884 4.120 0.006 0.000 0.250 146 V C 1.985 178.132 176.094 0.089 0.000 1.058 146 V CA 2.271 64.578 62.300 0.011 0.000 1.064 146 V CB -0.917 30.656 31.823 -0.417 0.000 0.675 146 V HN 0.925 nan 8.190 nan 0.000 0.461 147 S N -0.265 115.569 115.700 0.224 0.000 2.382 147 S HA -0.255 4.219 4.470 0.006 0.000 0.228 147 S C 1.657 176.191 174.600 -0.109 0.000 1.027 147 S CA 1.626 59.881 58.200 0.091 0.000 0.991 147 S CB -0.510 62.693 63.200 0.006 0.000 0.823 147 S HN 0.633 nan 8.310 nan 0.000 0.469 148 D N 1.485 121.739 120.400 -0.243 0.000 2.144 148 D HA -0.035 4.609 4.640 0.006 0.000 0.200 148 D C 2.182 178.236 176.300 -0.411 0.000 0.978 148 D CA 1.156 54.800 54.000 -0.594 0.000 0.833 148 D CB -0.364 39.705 40.800 -1.218 0.000 0.961 148 D HN 0.340 nan 8.370 nan 0.000 0.470 149 V N 1.645 121.498 119.914 -0.101 0.000 2.252 149 V HA -0.271 3.853 4.120 0.006 0.000 0.249 149 V C 2.570 178.678 176.094 0.023 0.000 1.056 149 V CA 2.024 64.396 62.300 0.119 0.000 1.022 149 V CB -0.597 31.307 31.823 0.135 0.000 0.641 149 V HN 0.244 nan 8.190 nan 0.000 0.445 150 E N 0.246 120.444 120.200 -0.003 0.000 2.097 150 E HA -0.301 4.053 4.350 0.006 0.000 0.196 150 E C 2.062 178.631 176.600 -0.052 0.000 1.000 150 E CA 1.810 58.212 56.400 0.005 0.000 0.804 150 E CB -0.140 29.574 29.700 0.024 0.000 0.740 150 E HN 0.619 nan 8.360 nan 0.000 0.454 151 N N -0.444 118.150 118.700 -0.178 0.000 2.084 151 N HA -0.155 4.588 4.740 0.006 0.000 0.190 151 N C 1.537 176.919 175.510 -0.213 0.000 1.030 151 N CA 1.229 54.108 53.050 -0.286 0.000 0.849 151 N CB -0.401 37.761 38.487 -0.541 0.000 1.012 151 N HN 0.324 nan 8.380 nan 0.000 0.423 152 Y N 0.121 120.398 120.300 -0.037 0.000 2.490 152 Y HA 0.149 4.703 4.550 0.006 0.000 0.285 152 Y C 2.219 178.132 175.900 0.023 0.000 1.117 152 Y CA -0.077 58.013 58.100 -0.016 0.000 1.262 152 Y CB -0.305 38.118 38.460 -0.062 0.000 1.043 152 Y HN -0.174 nan 8.280 nan 0.000 0.553 153 V N -1.160 118.847 119.914 0.155 0.000 2.535 153 V HA 0.262 4.386 4.120 0.006 0.000 0.246 153 V C 0.933 177.087 176.094 0.101 0.000 1.045 153 V CA 1.036 63.413 62.300 0.128 0.000 1.058 153 V CB -0.820 31.064 31.823 0.100 0.000 0.689 153 V HN 0.460 nan 8.190 nan 0.000 0.461 154 G N 1.227 110.071 108.800 0.073 0.000 3.355 154 G HA2 -0.067 3.897 3.960 0.006 0.000 0.686 154 G HA3 -0.067 3.897 3.960 0.006 0.000 0.686 154 G C -1.764 173.166 174.900 0.050 0.000 1.097 154 G CA -0.132 45.002 45.100 0.056 0.000 0.881 154 G HN 0.174 nan 8.290 nan 0.000 0.550 155 P HA 0.053 nan 4.420 nan 0.000 0.233 155 P C 0.954 178.283 177.300 0.050 0.000 1.167 155 P CA 0.860 63.988 63.100 0.046 0.000 0.770 155 P CB 0.483 32.202 31.700 0.032 0.000 0.837 156 E N -0.250 119.977 120.200 0.044 0.000 2.400 156 E HA 0.006 4.359 4.350 0.006 0.000 0.195 156 E C 0.930 177.556 176.600 0.043 0.000 1.012 156 E CA 0.019 56.443 56.400 0.041 0.000 0.875 156 E CB -0.448 29.273 29.700 0.034 0.000 0.859 156 E HN 0.117 nan 8.360 nan 0.000 0.498 157 R N 1.751 122.280 120.500 0.048 0.000 2.523 157 R HA -0.046 4.298 4.340 0.006 0.000 0.281 157 R C -0.039 176.286 176.300 0.042 0.000 0.969 157 R CA 0.185 56.314 56.100 0.048 0.000 1.093 157 R CB 0.085 30.421 30.300 0.059 0.000 0.917 157 R HN -0.181 nan 8.270 nan 0.000 0.408 158 S N 3.462 119.183 115.700 0.033 0.000 2.545 158 S HA 0.515 4.989 4.470 0.006 0.000 0.275 158 S C -0.594 174.015 174.600 0.015 0.000 1.299 158 S CA -0.161 58.053 58.200 0.024 0.000 1.048 158 S CB 0.279 63.490 63.200 0.019 0.000 0.938 158 S HN 0.568 nan 8.310 nan 0.000 0.496 159 V N 1.975 121.888 119.914 -0.001 0.000 2.925 159 V HA 0.604 4.728 4.120 0.006 0.000 0.311 159 V C -1.066 174.992 176.094 -0.060 0.000 1.104 159 V CA -1.199 61.082 62.300 -0.032 0.000 0.954 159 V CB 1.956 33.741 31.823 -0.063 0.000 1.022 159 V HN 0.695 nan 8.190 nan 0.000 0.427 160 D N 2.429 122.788 120.400 -0.068 0.000 2.312 160 D HA 0.529 5.173 4.640 0.006 0.000 0.252 160 D C -0.451 175.761 176.300 -0.146 0.000 1.150 160 D CA 0.232 54.183 54.000 -0.081 0.000 0.870 160 D CB 1.935 42.699 40.800 -0.059 0.000 1.153 160 D HN 0.510 nan 8.370 nan 0.000 0.457 161 V N 2.681 122.513 119.914 -0.137 0.000 2.487 161 V HA 0.228 4.352 4.120 0.006 0.000 0.298 161 V C 0.246 176.271 176.094 -0.115 0.000 1.028 161 V CA -0.632 61.559 62.300 -0.181 0.000 0.860 161 V CB 2.160 33.886 31.823 -0.163 0.000 0.991 161 V HN 0.461 nan 8.190 nan 0.000 0.427 162 T N 3.545 118.033 114.554 -0.110 0.000 2.733 162 T HA 0.158 4.512 4.350 0.006 0.000 0.294 162 T C -0.110 174.564 174.700 -0.043 0.000 0.956 162 T CA -0.112 61.946 62.100 -0.069 0.000 0.987 162 T CB 0.500 69.327 68.868 -0.068 0.000 0.920 162 T HN 0.699 nan 8.240 nan 0.000 0.470 163 D N 4.176 124.553 120.400 -0.039 0.000 2.383 163 D HA 0.063 4.707 4.640 0.006 0.000 0.245 163 D C 1.308 177.607 176.300 -0.001 0.000 1.263 163 D CA -0.248 53.737 54.000 -0.025 0.000 0.936 163 D CB 0.631 41.413 40.800 -0.030 0.000 1.053 163 D HN 0.210 nan 8.370 nan 0.000 0.507 164 V N 3.629 123.558 119.914 0.025 0.000 2.380 164 V HA -0.270 3.854 4.120 0.006 0.000 0.251 164 V C 2.447 178.567 176.094 0.044 0.000 1.063 164 V CA 1.967 64.300 62.300 0.055 0.000 1.055 164 V CB -0.592 31.291 31.823 0.101 0.000 0.657 164 V HN 0.560 nan 8.190 nan 0.000 0.455 165 T N -0.725 113.848 114.554 0.033 0.000 2.867 165 T HA -0.152 4.202 4.350 0.006 0.000 0.268 165 T C 1.802 176.499 174.700 -0.005 0.000 1.057 165 T CA 1.323 63.434 62.100 0.018 0.000 1.136 165 T CB -0.142 68.740 68.868 0.023 0.000 0.874 165 T HN 0.502 nan 8.240 nan 0.000 0.466 166 K N 0.220 120.615 120.400 -0.008 0.000 2.361 166 K HA 0.145 4.469 4.320 0.006 0.000 0.194 166 K C 0.127 176.711 176.600 -0.027 0.000 1.032 166 K CA -0.031 56.244 56.287 -0.021 0.000 1.048 166 K CB 0.390 32.878 32.500 -0.020 0.000 0.842 166 K HN -0.070 nan 8.250 nan 0.000 0.526 167 Q N -0.631 119.160 119.800 -0.016 0.000 2.452 167 Q HA -0.203 4.141 4.340 0.006 0.000 0.318 167 Q C -0.803 175.184 176.000 -0.021 0.000 1.386 167 Q CA 1.648 57.444 55.803 -0.012 0.000 0.872 167 Q CB -2.001 26.727 28.738 -0.017 0.000 1.151 167 Q HN 0.459 nan 8.270 nan 0.000 0.417 168 K N 0.062 120.446 120.400 -0.025 0.000 2.532 168 K HA 0.666 4.990 4.320 0.006 0.000 0.265 168 K C -1.024 175.554 176.600 -0.037 0.000 0.948 168 K CA -0.625 55.644 56.287 -0.031 0.000 0.842 168 K CB 1.255 33.737 32.500 -0.030 0.000 1.392 168 K HN 0.028 nan 8.250 nan 0.000 0.436 169 D N 0.396 120.772 120.400 -0.040 0.000 2.198 169 D HA 0.712 5.356 4.640 0.006 0.000 0.247 169 D C 0.073 176.349 176.300 -0.040 0.000 1.010 169 D CA -0.168 53.803 54.000 -0.047 0.000 0.880 169 D CB 1.376 42.145 40.800 -0.052 0.000 1.209 169 D HN 0.982 nan 8.370 nan 0.000 0.451 170 C N -1.558 117.715 119.300 -0.044 0.000 3.213 170 C HA 0.977 5.441 4.460 0.006 0.000 0.319 170 C C -0.121 174.848 174.990 -0.035 0.000 1.386 170 C CA -0.901 58.096 59.018 -0.034 0.000 1.494 170 C CB 0.605 28.328 27.740 -0.029 0.000 1.905 170 C HN 0.677 nan 8.230 nan 0.000 0.456 171 K N 0.544 120.931 120.400 -0.022 0.000 2.164 171 K HA 0.957 5.281 4.320 0.006 0.000 0.258 171 K C -0.708 175.890 176.600 -0.003 0.000 0.951 171 K CA 0.180 56.457 56.287 -0.016 0.000 0.844 171 K CB 1.428 33.923 32.500 -0.008 0.000 1.099 171 K HN 1.699 nan 8.250 nan 0.000 0.435 172 M N -0.415 119.188 119.600 0.004 0.000 2.523 172 M HA 0.471 4.955 4.480 0.006 0.000 0.287 172 M C -1.301 175.025 176.300 0.043 0.000 1.160 172 M CA -1.118 54.200 55.300 0.030 0.000 0.902 172 M CB 1.739 34.369 32.600 0.049 0.000 1.752 172 M HN 0.250 nan 8.290 nan 0.000 0.504 173 K N 1.829 122.262 120.400 0.056 0.000 2.485 173 K HA 0.060 4.384 4.320 0.006 0.000 0.277 173 K C 0.719 177.378 176.600 0.100 0.000 0.990 173 K CA -0.124 56.202 56.287 0.065 0.000 0.994 173 K CB 0.887 33.423 32.500 0.061 0.000 0.906 173 K HN 0.810 nan 8.250 nan 0.000 0.488 174 L N 4.882 126.163 121.223 0.095 0.000 2.079 174 L HA -0.263 4.081 4.340 0.006 0.000 0.210 174 L C 2.298 179.277 176.870 0.181 0.000 1.081 174 L CA 1.958 56.882 54.840 0.140 0.000 0.752 174 L CB -0.455 41.666 42.059 0.104 0.000 0.896 174 L HN 0.729 nan 8.230 nan 0.000 0.433 175 K N -1.071 119.404 120.400 0.125 0.000 2.103 175 K HA -0.248 4.076 4.320 0.006 0.000 0.207 175 K C 2.014 178.692 176.600 0.131 0.000 1.048 175 K CA 1.914 58.268 56.287 0.112 0.000 0.930 175 K CB -0.655 31.888 32.500 0.073 0.000 0.716 175 K HN 0.500 nan 8.250 nan 0.000 0.444 176 E N -0.002 120.280 120.200 0.137 0.000 2.152 176 E HA -0.145 4.209 4.350 0.006 0.000 0.192 176 E C 1.746 178.468 176.600 0.203 0.000 0.983 176 E CA 0.688 57.172 56.400 0.140 0.000 0.818 176 E CB -0.087 29.681 29.700 0.114 0.000 0.758 176 E HN 0.428 nan 8.360 nan 0.000 0.467 177 F N 0.595 120.607 119.950 0.103 0.000 2.146 177 F HA -0.170 4.360 4.527 0.006 0.000 0.298 177 F C 1.959 177.901 175.800 0.237 0.000 1.096 177 F CA 0.936 59.026 58.000 0.150 0.000 1.275 177 F CB -0.232 38.817 39.000 0.081 0.000 1.008 177 F HN -0.171 nan 8.300 nan 0.000 0.480 178 V N 0.422 120.426 119.914 0.150 0.000 2.332 178 V HA -0.326 3.797 4.120 0.006 0.000 0.248 178 V C 2.152 178.326 176.094 0.133 0.000 1.055 178 V CA 2.294 64.653 62.300 0.099 0.000 1.038 178 V CB -0.790 31.143 31.823 0.185 0.000 0.651 178 V HN 0.297 nan 8.190 nan 0.000 0.450 179 D N -1.018 119.458 120.400 0.128 0.000 2.104 179 D HA -0.247 4.397 4.640 0.006 0.000 0.194 179 D C 1.969 178.302 176.300 0.057 0.000 0.994 179 D CA 1.746 55.809 54.000 0.106 0.000 0.830 179 D CB -0.269 40.585 40.800 0.089 0.000 0.959 179 D HN 0.609 nan 8.370 nan 0.000 0.452 180 Y N -0.315 119.936 120.300 -0.082 0.000 2.128 180 Y HA -0.310 4.244 4.550 0.007 0.000 0.284 180 Y C 2.185 177.948 175.900 -0.227 0.000 1.154 180 Y CA 1.894 59.907 58.100 -0.145 0.000 1.149 180 Y CB -0.855 37.508 38.460 -0.162 0.000 0.976 180 Y HN 0.100 nan 8.280 nan 0.000 0.505 181 Y N -0.239 119.687 120.300 -0.623 0.000 2.128 181 Y HA -0.302 4.252 4.550 0.006 0.000 0.284 181 Y C 1.507 177.020 175.900 -0.646 0.000 1.154 181 Y CA 2.099 59.723 58.100 -0.794 0.000 1.149 181 Y CB -0.872 37.127 38.460 -0.770 0.000 0.976 181 Y HN 0.201 nan 8.280 nan 0.000 0.505 182 Y N 0.186 120.362 120.300 -0.207 0.000 2.502 182 Y HA 0.117 4.670 4.550 0.005 0.000 0.295 182 Y C 1.512 177.260 175.900 -0.253 0.000 1.193 182 Y CA 0.400 58.370 58.100 -0.217 0.000 1.295 182 Y CB -0.586 37.831 38.460 -0.072 0.000 1.059 182 Y HN -0.032 nan 8.280 nan 0.000 0.514 183 S N 0.549 116.112 115.700 -0.228 0.000 2.589 183 S HA 0.544 5.017 4.470 0.006 0.000 0.265 183 S C 0.409 174.894 174.600 -0.191 0.000 1.342 183 S CA 0.442 58.529 58.200 -0.187 0.000 1.005 183 S CB 0.512 63.579 63.200 -0.221 0.000 0.909 183 S HN 0.465 nan 8.310 nan 0.000 0.555 184 T N 1.163 115.643 114.554 -0.123 0.000 3.187 184 T HA 0.609 4.963 4.350 0.006 0.000 0.328 184 T C -0.421 174.236 174.700 -0.073 0.000 0.951 184 T CA -0.114 61.923 62.100 -0.105 0.000 1.049 184 T CB -0.318 68.501 68.868 -0.083 0.000 1.015 184 T HN 1.049 nan 8.240 nan 0.000 0.461 185 N N 1.930 120.588 118.700 -0.070 0.000 2.384 185 N HA 0.757 5.501 4.740 0.006 0.000 0.301 185 N C 0.079 175.529 175.510 -0.100 0.000 1.133 185 N CA -0.919 52.075 53.050 -0.095 0.000 0.853 185 N CB 0.906 39.351 38.487 -0.071 0.000 1.241 185 N HN 0.754 nan 8.380 nan 0.000 0.502 186 R N 0.097 120.502 120.500 -0.158 0.000 2.570 186 R HA 0.395 4.739 4.340 0.006 0.000 0.277 186 R C 1.531 177.828 176.300 -0.005 0.000 1.039 186 R CA 0.539 56.557 56.100 -0.136 0.000 1.065 186 R CB 0.535 30.676 30.300 -0.264 0.000 0.964 186 R HN 0.837 nan 8.270 nan 0.000 0.428 187 K N 1.913 122.358 120.400 0.075 0.000 2.276 187 K HA 0.124 4.448 4.320 0.006 0.000 0.198 187 K C 1.329 177.987 176.600 0.097 0.000 1.052 187 K CA 1.330 57.657 56.287 0.068 0.000 0.984 187 K CB -0.123 32.413 32.500 0.059 0.000 0.836 187 K HN 0.688 nan 8.250 nan 0.000 0.490 188 R N -0.267 120.339 120.500 0.177 0.000 2.758 188 R HA 0.721 5.065 4.340 0.006 0.000 0.265 188 R C -0.499 175.936 176.300 0.226 0.000 1.016 188 R CA -0.041 56.148 56.100 0.148 0.000 1.040 188 R CB 0.842 31.184 30.300 0.071 0.000 1.152 188 R HN 0.256 nan 8.270 nan 0.000 0.503 189 V N 2.732 122.734 119.914 0.147 0.000 2.304 189 V HA 0.436 4.560 4.120 0.006 0.000 0.269 189 V C -0.377 175.793 176.094 0.126 0.000 1.036 189 V CA -0.435 61.972 62.300 0.179 0.000 0.840 189 V CB 0.398 32.299 31.823 0.130 0.000 1.036 189 V HN 0.638 nan 8.190 nan 0.000 0.466 190 L N 4.801 126.116 121.223 0.154 0.000 2.346 190 L HA 0.658 5.002 4.340 0.006 0.000 0.276 190 L C -0.415 176.630 176.870 0.291 0.000 1.006 190 L CA -0.457 54.412 54.840 0.049 0.000 0.817 190 L CB 2.194 44.041 42.059 -0.354 0.000 1.272 190 L HN 0.502 nan 8.230 nan 0.000 0.421 191 N N 0.975 119.757 118.700 0.137 0.000 2.240 191 N HA 0.577 5.320 4.740 0.006 0.000 0.302 191 N C -1.304 174.091 175.510 -0.191 0.000 1.106 191 N CA -0.406 52.693 53.050 0.081 0.000 0.778 191 N CB 2.817 41.328 38.487 0.041 0.000 1.431 191 N HN 0.108 nan 8.380 nan 0.000 0.479 192 V N 1.228 120.971 119.914 -0.286 0.000 2.350 192 V HA 0.372 4.496 4.120 0.006 0.000 0.285 192 V C 0.613 176.615 176.094 -0.152 0.000 1.014 192 V CA -0.402 61.682 62.300 -0.360 0.000 0.831 192 V CB 1.022 32.494 31.823 -0.585 0.000 1.000 192 V HN 0.990 nan 8.190 nan 0.000 0.433 193 T N 0.021 114.506 114.554 -0.116 0.000 3.043 193 T HA 0.143 4.496 4.350 0.006 0.000 0.272 193 T C 0.745 175.404 174.700 -0.068 0.000 0.990 193 T CA 0.088 62.145 62.100 -0.072 0.000 0.897 193 T CB -0.164 68.654 68.868 -0.084 0.000 1.111 193 T HN 0.432 nan 8.240 nan 0.000 0.529 194 N N 0.491 119.175 118.700 -0.027 0.000 2.238 194 N HA 0.260 5.004 4.740 0.006 0.000 0.235 194 N C -0.307 175.338 175.510 0.224 0.000 1.209 194 N CA -0.376 52.703 53.050 0.047 0.000 0.879 194 N CB 0.295 38.781 38.487 -0.001 0.000 1.136 194 N HN 0.266 nan 8.380 nan 0.000 0.517 195 L N 1.579 122.936 121.223 0.224 0.000 2.401 195 L HA 0.339 4.682 4.340 0.006 0.000 0.283 195 L C -0.165 176.894 176.870 0.315 0.000 1.151 195 L CA 0.085 55.059 54.840 0.223 0.000 0.942 195 L CB -0.231 41.913 42.059 0.142 0.000 1.283 195 L HN 0.042 nan 8.230 nan 0.000 0.442 196 E N 4.178 124.466 120.200 0.146 0.000 2.223 196 E HA 0.069 4.423 4.350 0.006 0.000 0.282 196 E C -0.327 176.254 176.600 -0.031 0.000 1.046 196 E CA -0.182 56.104 56.400 -0.190 0.000 0.857 196 E CB 0.599 30.025 29.700 -0.457 0.000 1.055 196 E HN 0.591 nan 8.360 nan 0.000 0.409 197 F N 1.657 121.555 119.950 -0.087 0.000 2.698 197 F HA 0.343 4.874 4.527 0.006 0.000 0.304 197 F C 1.192 176.973 175.800 -0.033 0.000 1.108 197 F CA -0.600 57.389 58.000 -0.018 0.000 1.263 197 F CB 0.188 39.218 39.000 0.050 0.000 1.013 197 F HN 0.125 nan 8.300 nan 0.000 0.532 198 S N 0.974 116.464 115.700 -0.350 0.000 2.442 198 S HA -0.180 4.294 4.470 0.006 0.000 0.236 198 S C 1.242 175.789 174.600 -0.089 0.000 1.007 198 S CA 1.588 59.629 58.200 -0.264 0.000 0.965 198 S CB -0.442 62.583 63.200 -0.292 0.000 0.773 198 S HN 0.686 nan 8.310 nan 0.000 0.504 199 D N 1.414 121.792 120.400 -0.038 0.000 2.491 199 D HA 0.067 4.711 4.640 0.006 0.000 0.228 199 D C 0.488 176.823 176.300 0.058 0.000 1.183 199 D CA -0.102 53.900 54.000 0.003 0.000 0.827 199 D CB -0.360 40.435 40.800 -0.008 0.000 0.989 199 D HN 0.376 nan 8.370 nan 0.000 0.494 200 T N -3.971 110.647 114.554 0.108 0.000 2.864 200 T HA 0.438 4.791 4.350 0.006 0.000 0.289 200 T C 1.055 175.843 174.700 0.147 0.000 1.082 200 T CA -0.922 61.265 62.100 0.145 0.000 1.009 200 T CB 2.059 71.052 68.868 0.207 0.000 1.234 200 T HN -0.146 nan 8.240 nan 0.000 0.526 201 R N -0.334 120.252 120.500 0.143 0.000 2.152 201 R HA 0.042 4.385 4.340 0.006 0.000 0.232 201 R C 2.235 178.599 176.300 0.107 0.000 1.117 201 R CA 1.344 57.513 56.100 0.116 0.000 0.981 201 R CB -0.413 29.971 30.300 0.139 0.000 0.870 201 R HN 0.618 nan 8.270 nan 0.000 0.451 202 M N 0.239 119.940 119.600 0.168 0.000 2.476 202 M HA -0.096 4.387 4.480 0.006 0.000 0.262 202 M C 2.100 178.613 176.300 0.354 0.000 1.079 202 M CA 0.912 56.290 55.300 0.131 0.000 1.104 202 M CB 0.097 32.689 32.600 -0.012 0.000 1.409 202 M HN 0.083 nan 8.290 nan 0.000 0.467 203 S N 0.098 116.039 115.700 0.403 0.000 2.374 203 S HA -0.185 4.289 4.470 0.006 0.000 0.227 203 S C 1.905 176.607 174.600 0.171 0.000 1.037 203 S CA 2.131 60.501 58.200 0.283 0.000 1.024 203 S CB -0.364 62.884 63.200 0.080 0.000 0.861 203 S HN 0.768 nan 8.310 nan 0.000 0.456 204 S N -0.485 115.297 115.700 0.137 0.000 2.474 204 S HA 0.037 4.511 4.470 0.006 0.000 0.235 204 S C 1.488 176.085 174.600 -0.003 0.000 0.997 204 S CA 0.616 58.838 58.200 0.036 0.000 0.949 204 S CB -0.835 62.361 63.200 -0.006 0.000 0.766 204 S HN 0.585 nan 8.310 nan 0.000 0.517 205 F N 1.343 121.236 119.950 -0.095 0.000 2.558 205 F HA 0.311 4.841 4.527 0.006 0.000 0.298 205 F C 0.534 176.194 175.800 -0.233 0.000 1.119 205 F CA 0.097 57.995 58.000 -0.169 0.000 1.451 205 F CB 0.462 39.328 39.000 -0.223 0.000 1.091 205 F HN 0.067 nan 8.300 nan 0.000 0.563 206 V N -0.168 119.736 119.914 -0.017 0.000 2.638 206 V HA 0.396 4.519 4.120 0.006 0.000 0.306 206 V C -1.096 174.929 176.094 -0.116 0.000 1.052 206 V CA -0.739 61.475 62.300 -0.144 0.000 0.885 206 V CB 2.094 33.816 31.823 -0.167 0.000 0.999 206 V HN -0.207 nan 8.190 nan 0.000 0.424 207 E N 5.645 125.738 120.200 -0.179 0.000 2.244 207 E HA 0.561 4.915 4.350 0.006 0.000 0.260 207 E C -2.839 173.580 176.600 -0.301 0.000 0.884 207 E CA -2.204 54.079 56.400 -0.195 0.000 0.777 207 E CB 2.434 32.018 29.700 -0.192 0.000 1.197 207 E HN 0.342 nan 8.360 nan 0.000 0.416 208 P HA 0.037 nan 4.420 nan 0.000 0.269 208 P C -2.505 174.414 177.300 -0.636 0.000 1.205 208 P CA -0.736 61.995 63.100 -0.614 0.000 0.780 208 P CB -0.043 31.475 31.700 -0.302 0.000 0.858 209 P HA -0.015 nan 4.420 nan 0.000 0.268 209 P C 0.373 177.444 177.300 -0.382 0.000 1.205 209 P CA 0.396 63.184 63.100 -0.520 0.000 0.771 209 P CB 0.298 31.745 31.700 -0.421 0.000 0.858 210 D N 1.573 121.802 120.400 -0.285 0.000 2.149 210 D HA -0.188 4.455 4.640 0.006 0.000 0.194 210 D C 1.576 177.730 176.300 -0.244 0.000 1.001 210 D CA 1.313 55.172 54.000 -0.234 0.000 0.849 210 D CB -0.422 40.264 40.800 -0.189 0.000 0.939 210 D HN 0.282 nan 8.370 nan 0.000 0.449 211 I N 0.231 120.637 120.570 -0.274 0.000 2.361 211 I HA -0.188 3.986 4.170 0.006 0.000 0.251 211 I C 2.035 177.947 176.117 -0.343 0.000 1.133 211 I CA 0.841 61.964 61.300 -0.294 0.000 1.413 211 I CB -0.107 37.666 38.000 -0.379 0.000 1.073 211 I HN -0.167 nan 8.210 nan 0.000 0.424 212 V N 0.703 120.358 119.914 -0.432 0.000 2.358 212 V HA -0.248 3.875 4.120 0.006 0.000 0.246 212 V C 2.449 178.281 176.094 -0.437 0.000 1.047 212 V CA 1.821 63.712 62.300 -0.682 0.000 1.035 212 V CB -0.797 30.606 31.823 -0.701 0.000 0.658 212 V HN 0.391 nan 8.190 nan 0.000 0.452 213 K N 0.046 120.271 120.400 -0.291 0.000 2.148 213 K HA -0.134 4.189 4.320 0.006 0.000 0.204 213 K C 2.170 178.692 176.600 -0.130 0.000 1.050 213 K CA 1.082 57.263 56.287 -0.177 0.000 0.942 213 K CB -0.164 32.239 32.500 -0.162 0.000 0.724 213 K HN 0.406 nan 8.250 nan 0.000 0.446 214 K N 0.681 120.996 120.400 -0.140 0.000 2.155 214 K HA -0.006 4.318 4.320 0.006 0.000 0.203 214 K C 1.927 178.512 176.600 -0.025 0.000 1.052 214 K CA 0.797 57.033 56.287 -0.086 0.000 0.948 214 K CB 0.108 32.554 32.500 -0.090 0.000 0.728 214 K HN 0.091 nan 8.250 nan 0.000 0.448 215 L N 0.383 121.595 121.223 -0.018 0.000 2.354 215 L HA 0.039 4.383 4.340 0.006 0.000 0.212 215 L C 1.116 178.169 176.870 0.304 0.000 1.091 215 L CA -0.172 54.760 54.840 0.153 0.000 0.828 215 L CB 0.185 42.348 42.059 0.174 0.000 0.973 215 L HN -0.011 nan 8.230 nan 0.000 0.461 216 S N -0.378 115.444 115.700 0.204 0.000 2.515 216 S HA -0.080 4.394 4.470 0.006 0.000 0.285 216 S C 0.846 175.655 174.600 0.348 0.000 1.265 216 S CA -0.457 57.945 58.200 0.336 0.000 1.079 216 S CB 0.312 63.643 63.200 0.217 0.000 0.877 216 S HN 0.212 nan 8.310 nan 0.000 0.493 217 W N 4.182 125.631 121.300 0.248 0.000 2.335 217 W HA -0.117 4.547 4.660 0.007 0.000 0.311 217 W C 2.297 178.948 176.519 0.220 0.000 1.213 217 W CA 0.806 58.295 57.345 0.240 0.000 1.274 217 W CB -1.514 28.170 29.460 0.373 0.000 1.148 217 W HN 0.623 nan 8.180 nan 0.000 0.498 218 V N 0.164 120.395 119.914 0.529 0.000 2.295 218 V HA -0.299 3.825 4.120 0.006 0.000 0.246 218 V C 2.135 178.351 176.094 0.204 0.000 1.049 218 V CA 2.421 64.964 62.300 0.404 0.000 1.024 218 V CB -1.068 30.899 31.823 0.239 0.000 0.648 218 V HN 0.105 nan 8.190 nan 0.000 0.447 219 E N 0.549 120.818 120.200 0.115 0.000 2.110 219 E HA -0.194 4.159 4.350 0.006 0.000 0.193 219 E C 1.994 178.562 176.600 -0.054 0.000 0.988 219 E CA 1.734 58.141 56.400 0.012 0.000 0.804 219 E CB -0.184 29.506 29.700 -0.016 0.000 0.745 219 E HN 0.620 nan 8.360 nan 0.000 0.458 220 N N -1.467 117.128 118.700 -0.175 0.000 2.402 220 N HA -0.036 4.708 4.740 0.006 0.000 0.174 220 N C 0.531 175.826 175.510 -0.357 0.000 1.027 220 N CA 0.813 53.599 53.050 -0.440 0.000 0.891 220 N CB 0.249 38.151 38.487 -0.976 0.000 1.016 220 N HN 0.268 nan 8.380 nan 0.000 0.439 221 Y N -1.785 118.548 120.300 0.055 0.000 2.432 221 Y HA 0.246 4.800 4.550 0.006 0.000 0.252 221 Y C 0.383 176.239 175.900 -0.073 0.000 1.097 221 Y CA -1.085 57.008 58.100 -0.012 0.000 1.250 221 Y CB 0.008 38.439 38.460 -0.048 0.000 1.245 221 Y HN 0.046 nan 8.280 nan 0.000 0.522 222 W N 5.759 126.990 121.300 -0.114 0.000 2.335 222 W HA 0.376 5.040 4.660 0.007 0.000 0.306 222 W C -2.842 173.486 176.519 -0.319 0.000 1.216 222 W CA -3.001 54.093 57.345 -0.418 0.000 1.237 222 W CB 1.055 30.436 29.460 -0.133 0.000 1.243 222 W HN -0.035 nan 8.180 nan 0.000 0.493 223 P HA 0.043 nan 4.420 nan 0.000 0.275 223 P C 0.573 177.969 177.300 0.160 0.000 1.227 223 P CA 0.187 63.290 63.100 0.005 0.000 0.781 223 P CB 1.132 32.799 31.700 -0.054 0.000 0.906 224 D N 1.297 121.760 120.400 0.104 0.000 2.178 224 D HA -0.151 4.493 4.640 0.006 0.000 0.201 224 D C 0.887 177.248 176.300 0.102 0.000 0.980 224 D CA 1.468 55.523 54.000 0.091 0.000 0.842 224 D CB -0.184 40.645 40.800 0.048 0.000 0.948 224 D HN 0.549 nan 8.370 nan 0.000 0.472 225 D N -0.073 120.386 120.400 0.099 0.000 2.388 225 D HA 0.163 4.807 4.640 0.006 0.000 0.221 225 D C 0.330 176.705 176.300 0.124 0.000 1.133 225 D CA -0.326 53.732 54.000 0.098 0.000 0.831 225 D CB -0.402 40.445 40.800 0.078 0.000 0.962 225 D HN -0.060 nan 8.370 nan 0.000 0.502 226 A N 0.493 123.413 122.820 0.168 0.000 2.520 226 A HA 0.170 4.494 4.320 0.006 0.000 0.235 226 A C 1.342 179.043 177.584 0.195 0.000 1.065 226 A CA -0.174 51.984 52.037 0.201 0.000 0.764 226 A CB 0.199 19.371 19.000 0.287 0.000 1.002 226 A HN 0.337 nan 8.150 nan 0.000 0.502 227 L N 0.951 122.260 121.223 0.143 0.000 2.341 227 L HA 0.087 4.430 4.340 0.006 0.000 0.214 227 L C 0.301 177.257 176.870 0.143 0.000 1.115 227 L CA 0.361 55.263 54.840 0.104 0.000 0.820 227 L CB -0.453 41.624 42.059 0.030 0.000 0.944 227 L HN 0.542 nan 8.230 nan 0.000 0.452 228 L N 0.199 121.556 121.223 0.222 0.000 2.334 228 L HA 0.462 4.806 4.340 0.006 0.000 0.277 228 L C 0.426 177.568 176.870 0.453 0.000 1.075 228 L CA -0.597 54.418 54.840 0.293 0.000 0.804 228 L CB 1.335 43.575 42.059 0.302 0.000 1.174 228 L HN -0.058 nan 8.230 nan 0.000 0.438 229 A N 3.360 126.353 122.820 0.288 0.000 2.401 229 A HA 0.298 4.622 4.320 0.006 0.000 0.259 229 A C -0.000 177.577 177.584 -0.011 0.000 1.103 229 A CA -0.439 51.683 52.037 0.141 0.000 0.789 229 A CB 0.159 19.189 19.000 0.050 0.000 1.035 229 A HN 0.724 nan 8.150 nan 0.000 0.491 230 K N 1.912 122.095 120.400 -0.362 0.000 2.469 230 K HA 0.186 4.509 4.320 0.006 0.000 0.274 230 K C -2.384 173.887 176.600 -0.549 0.000 0.983 230 K CA -0.890 54.820 56.287 -0.962 0.000 0.974 230 K CB -0.032 31.962 32.500 -0.844 0.000 0.913 230 K HN 0.425 nan 8.250 nan 0.000 0.493 231 P HA -0.050 nan 4.420 nan 0.000 0.263 231 P C -0.930 176.170 177.300 -0.333 0.000 1.195 231 P CA 0.293 63.183 63.100 -0.350 0.000 0.762 231 P CB 0.375 31.839 31.700 -0.394 0.000 0.799 232 K N 3.416 123.656 120.400 -0.266 0.000 2.187 232 K HA 0.204 4.528 4.320 0.006 0.000 0.242 232 K C 0.196 176.616 176.600 -0.301 0.000 1.179 232 K CA -0.165 55.969 56.287 -0.254 0.000 1.097 232 K CB -0.456 31.933 32.500 -0.185 0.000 1.634 232 K HN 0.309 nan 8.250 nan 0.000 0.335 233 V N -0.941 118.783 119.914 -0.317 0.000 3.265 233 V HA 0.125 4.249 4.120 0.006 0.000 0.346 233 V C 0.703 176.659 176.094 -0.229 0.000 1.447 233 V CA -0.391 61.769 62.300 -0.234 0.000 1.179 233 V CB 0.528 32.287 31.823 -0.107 0.000 1.103 233 V HN 0.306 nan 8.190 nan 0.000 0.530 234 T N 0.758 115.113 114.554 -0.331 0.000 2.976 234 T HA 0.222 4.576 4.350 0.006 0.000 0.257 234 T C 0.600 175.160 174.700 -0.235 0.000 1.051 234 T CA 0.924 62.916 62.100 -0.180 0.000 1.141 234 T CB 0.020 68.785 68.868 -0.173 0.000 0.881 234 T HN 0.551 nan 8.240 nan 0.000 0.461 235 K N 1.214 121.290 120.400 -0.540 0.000 2.656 235 K HA 0.394 4.718 4.320 0.006 0.000 0.241 235 K C -1.855 174.335 176.600 -0.684 0.000 0.967 235 K CA -0.448 55.453 56.287 -0.643 0.000 0.946 235 K CB 1.477 33.273 32.500 -1.174 0.000 1.164 235 K HN 0.156 nan 8.250 nan 0.000 0.459 236 Y N 0.469 120.711 120.300 -0.098 0.000 2.387 236 Y HA 0.313 4.866 4.550 0.006 0.000 0.336 236 Y C 0.251 176.414 175.900 0.439 0.000 1.067 236 Y CA -0.855 57.315 58.100 0.116 0.000 1.114 236 Y CB 1.503 39.930 38.460 -0.056 0.000 1.208 236 Y HN 0.500 nan 8.280 nan 0.000 0.458 237 C N 5.567 125.214 119.300 0.579 0.000 2.303 237 C HA 0.660 5.123 4.460 0.006 0.000 0.326 237 C C -1.043 173.984 174.990 0.063 0.000 1.285 237 C CA -0.758 58.386 59.018 0.209 0.000 1.675 237 C CB -1.032 26.731 27.740 0.038 0.000 2.289 237 C HN 0.603 nan 8.230 nan 0.000 0.512 238 L N 7.323 128.508 121.223 -0.064 0.000 2.305 238 L HA 0.558 4.901 4.340 0.006 0.000 0.284 238 L C -0.435 176.396 176.870 -0.065 0.000 1.013 238 L CA -0.260 54.559 54.840 -0.035 0.000 0.819 238 L CB 1.197 43.264 42.059 0.012 0.000 1.227 238 L HN 0.595 nan 8.230 nan 0.000 0.417 239 I N 3.325 123.879 120.570 -0.027 0.000 2.390 239 I HA 0.341 4.514 4.170 0.006 0.000 0.283 239 I C -0.311 175.893 176.117 0.146 0.000 1.016 239 I CA 0.026 61.349 61.300 0.037 0.000 1.151 239 I CB 1.488 39.539 38.000 0.085 0.000 1.293 239 I HN 0.459 nan 8.210 nan 0.000 0.458 240 C N 6.013 125.399 119.300 0.144 0.000 2.345 240 C HA 0.698 5.162 4.460 0.006 0.000 0.323 240 C C 0.597 175.720 174.990 0.220 0.000 1.276 240 C CA -1.018 58.101 59.018 0.168 0.000 1.543 240 C CB 0.940 28.727 27.740 0.077 0.000 2.211 240 C HN 0.629 nan 8.230 nan 0.000 0.493 241 V N 1.082 121.148 119.914 0.253 0.000 2.953 241 V HA 0.396 4.520 4.120 0.006 0.000 0.304 241 V C 0.368 176.526 176.094 0.106 0.000 1.073 241 V CA -0.770 61.635 62.300 0.176 0.000 1.064 241 V CB 0.544 32.466 31.823 0.165 0.000 1.047 241 V HN 0.937 nan 8.190 nan 0.000 0.478 242 K N 1.819 122.249 120.400 0.050 0.000 2.524 242 K HA -0.038 4.285 4.320 0.006 0.000 0.279 242 K C 0.063 176.700 176.600 0.061 0.000 0.993 242 K CA 0.936 57.248 56.287 0.042 0.000 1.030 242 K CB -0.182 32.322 32.500 0.006 0.000 0.891 242 K HN 1.003 nan 8.250 nan 0.000 0.488 243 D N 0.941 121.385 120.400 0.074 0.000 3.068 243 D HA -0.152 4.491 4.640 0.006 0.000 0.218 243 D C -0.440 175.939 176.300 0.132 0.000 1.145 243 D CA 1.466 55.522 54.000 0.093 0.000 0.896 243 D CB -1.539 39.303 40.800 0.070 0.000 1.105 243 D HN 0.642 nan 8.370 nan 0.000 0.423 244 S N -0.367 115.415 115.700 0.137 0.000 2.632 244 S HA 0.616 5.090 4.470 0.006 0.000 0.271 244 S C -0.434 174.295 174.600 0.216 0.000 1.260 244 S CA -0.627 57.668 58.200 0.159 0.000 1.010 244 S CB 2.463 65.739 63.200 0.127 0.000 0.965 244 S HN 0.281 nan 8.310 nan 0.000 0.534 245 Y N 0.091 120.426 120.300 0.058 0.000 2.441 245 Y HA 0.471 5.025 4.550 0.006 0.000 0.334 245 Y C -1.190 174.723 175.900 0.022 0.000 1.061 245 Y CA -0.403 57.737 58.100 0.068 0.000 1.032 245 Y CB 1.768 40.318 38.460 0.151 0.000 1.266 245 Y HN 0.840 nan 8.280 nan 0.000 0.441 246 T N 5.761 119.907 114.554 -0.680 0.000 2.792 246 T HA 0.217 4.571 4.350 0.006 0.000 0.280 246 T C -1.004 173.108 174.700 -0.980 0.000 0.990 246 T CA -0.543 61.182 62.100 -0.625 0.000 0.960 246 T CB 1.054 69.708 68.868 -0.357 0.000 0.939 246 T HN 0.593 nan 8.240 nan 0.000 0.439 247 D N 0.996 121.045 120.400 -0.584 0.000 2.358 247 D HA 0.259 4.903 4.640 0.006 0.000 0.244 247 D C -0.144 176.158 176.300 0.003 0.000 1.163 247 D CA -0.813 53.056 54.000 -0.218 0.000 0.945 247 D CB 0.446 41.428 40.800 0.303 0.000 1.152 247 D HN 0.271 nan 8.370 nan 0.000 0.451 248 F N 2.076 122.172 119.950 0.244 0.000 2.607 248 F HA 0.137 4.668 4.527 0.006 0.000 0.374 248 F C 1.104 177.079 175.800 0.292 0.000 1.104 248 F CA 0.785 58.868 58.000 0.138 0.000 1.296 248 F CB 0.259 39.234 39.000 -0.041 0.000 1.085 248 F HN 0.280 nan 8.300 nan 0.000 0.584 249 H N 1.617 120.728 119.070 0.068 0.000 2.981 249 H HA 0.531 5.090 4.556 0.006 0.000 0.327 249 H C -1.584 173.600 175.328 -0.239 0.000 1.342 249 H CA -1.234 54.825 56.048 0.019 0.000 1.123 249 H CB 0.834 30.569 29.762 -0.045 0.000 1.851 249 H HN 0.488 nan 8.280 nan 0.000 0.531 250 I N 1.854 122.256 120.570 -0.281 0.000 2.377 250 I HA 0.096 4.269 4.170 0.006 0.000 0.293 250 I C -0.147 175.979 176.117 0.016 0.000 0.987 250 I CA -0.704 60.460 61.300 -0.227 0.000 1.185 250 I CB 1.390 39.223 38.000 -0.278 0.000 1.341 250 I HN 0.414 nan 8.210 nan 0.000 0.455 251 D N 3.933 124.380 120.400 0.078 0.000 2.478 251 D HA -0.055 4.589 4.640 0.006 0.000 0.234 251 D C 0.325 176.638 176.300 0.022 0.000 1.154 251 D CA 0.429 54.483 54.000 0.090 0.000 0.874 251 D CB 0.825 41.668 40.800 0.072 0.000 1.198 251 D HN 0.405 nan 8.370 nan 0.000 0.455 252 S N 0.411 116.116 115.700 0.008 0.000 2.549 252 S HA 0.311 4.785 4.470 0.006 0.000 0.286 252 S C 1.261 175.878 174.600 0.027 0.000 1.314 252 S CA 0.558 58.786 58.200 0.047 0.000 1.062 252 S CB 0.228 63.498 63.200 0.117 0.000 0.865 252 S HN 0.676 nan 8.310 nan 0.000 0.498 253 G N 3.038 111.776 108.800 -0.103 0.000 2.143 253 G HA2 -0.132 3.832 3.960 0.006 0.000 0.248 253 G HA3 -0.132 3.832 3.960 0.006 0.000 0.248 253 G C 1.088 175.858 174.900 -0.217 0.000 0.991 253 G CA 0.450 45.317 45.100 -0.388 0.000 0.689 253 G HN 2.167 nan 8.290 nan 0.000 0.522 254 G N -0.749 107.982 108.800 -0.114 0.000 2.379 254 G HA2 0.144 4.107 3.960 0.006 0.000 0.297 254 G HA3 0.144 4.107 3.960 0.006 0.000 0.297 254 G C 0.823 175.664 174.900 -0.100 0.000 1.004 254 G CA 1.216 46.271 45.100 -0.076 0.000 0.921 254 G HN 2.318 nan 8.290 nan 0.000 0.511 255 A N -0.270 122.505 122.820 -0.075 0.000 2.445 255 A HA 0.708 5.032 4.320 0.006 0.000 0.242 255 A C 1.011 178.573 177.584 -0.037 0.000 1.075 255 A CA 0.753 52.753 52.037 -0.062 0.000 0.777 255 A CB 0.498 19.590 19.000 0.154 0.000 1.013 255 A HN 0.933 nan 8.150 nan 0.000 0.493 256 S N -0.379 115.193 115.700 -0.214 0.000 2.645 256 S HA 0.694 5.168 4.470 0.006 0.000 0.266 256 S C 0.237 174.851 174.600 0.023 0.000 1.258 256 S CA 0.181 58.251 58.200 -0.215 0.000 0.990 256 S CB 1.339 64.247 63.200 -0.487 0.000 0.967 256 S HN 1.473 nan 8.310 nan 0.000 0.556 257 A N 1.367 124.351 122.820 0.274 0.000 2.556 257 A HA 0.779 5.103 4.320 0.006 0.000 0.294 257 A C -1.608 176.165 177.584 0.316 0.000 1.091 257 A CA -0.949 51.250 52.037 0.270 0.000 0.704 257 A CB 1.271 20.354 19.000 0.138 0.000 1.300 257 A HN 0.866 nan 8.150 nan 0.000 0.406 258 W N 0.135 121.397 121.300 -0.064 0.000 2.819 258 W HA 0.773 5.436 4.660 0.005 0.000 0.337 258 W C -2.570 173.703 176.519 -0.410 0.000 1.077 258 W CA -0.984 56.147 57.345 -0.357 0.000 1.226 258 W CB 0.758 29.917 29.460 -0.501 0.000 1.419 258 W HN 0.586 nan 8.180 nan 0.000 0.502 259 Y N 1.992 122.243 120.300 -0.081 0.000 2.346 259 Y HA 0.266 4.819 4.550 0.006 0.000 0.332 259 Y C -0.724 175.261 175.900 0.142 0.000 0.985 259 Y CA -0.718 57.358 58.100 -0.039 0.000 1.112 259 Y CB 1.935 40.374 38.460 -0.035 0.000 1.170 259 Y HN 0.608 nan 8.280 nan 0.000 0.447 260 H N 2.008 121.274 119.070 0.326 0.000 2.547 260 H HA 0.695 5.255 4.556 0.007 0.000 0.342 260 H C -1.655 173.826 175.328 0.254 0.000 1.048 260 H CA -0.719 55.515 56.048 0.310 0.000 1.204 260 H CB 1.278 31.295 29.762 0.425 0.000 1.493 260 H HN 0.440 nan 8.280 nan 0.000 0.511 261 V N 7.820 127.531 119.914 -0.337 0.000 2.334 261 V HA 0.029 4.153 4.120 0.006 0.000 0.267 261 V C 0.894 176.845 176.094 -0.238 0.000 1.040 261 V CA -0.217 61.981 62.300 -0.170 0.000 0.866 261 V CB 0.704 32.480 31.823 -0.079 0.000 1.019 261 V HN 0.783 nan 8.190 nan 0.000 0.468 262 L N 5.450 126.678 121.223 0.009 0.000 2.049 262 L HA 0.194 4.537 4.340 0.006 0.000 0.203 262 L C 0.914 177.847 176.870 0.105 0.000 1.074 262 L CA 1.740 56.673 54.840 0.155 0.000 0.749 262 L CB 0.066 42.281 42.059 0.261 0.000 0.907 262 L HN 0.524 nan 8.230 nan 0.000 0.439 263 K N -0.861 119.588 120.400 0.082 0.000 2.443 263 K HA 0.574 4.898 4.320 0.006 0.000 0.252 263 K C -0.065 176.578 176.600 0.072 0.000 0.933 263 K CA -0.112 56.235 56.287 0.100 0.000 0.792 263 K CB 1.688 34.278 32.500 0.150 0.000 1.185 263 K HN 0.271 nan 8.250 nan 0.000 0.425 264 G N 2.333 111.173 108.800 0.067 0.000 2.488 264 G HA2 -0.248 3.715 3.960 0.006 0.000 0.237 264 G HA3 -0.248 3.715 3.960 0.006 0.000 0.237 264 G C -1.053 173.869 174.900 0.036 0.000 1.209 264 G CA 0.134 45.267 45.100 0.053 0.000 0.929 264 G HN 0.826 nan 8.290 nan 0.000 0.578 265 E N -0.933 119.285 120.200 0.031 0.000 2.423 265 E HA 0.717 5.071 4.350 0.006 0.000 0.280 265 E C -1.087 175.522 176.600 0.015 0.000 1.030 265 E CA -1.015 55.400 56.400 0.025 0.000 0.812 265 E CB 2.074 31.789 29.700 0.024 0.000 1.313 265 E HN 0.718 nan 8.360 nan 0.000 0.456 266 K N 0.982 121.392 120.400 0.017 0.000 2.513 266 K HA 0.369 4.693 4.320 0.006 0.000 0.251 266 K C -1.566 175.006 176.600 -0.047 0.000 0.939 266 K CA -0.517 55.742 56.287 -0.047 0.000 0.793 266 K CB 2.397 34.845 32.500 -0.087 0.000 1.241 266 K HN 0.607 nan 8.250 nan 0.000 0.431 267 T N 3.851 118.313 114.554 -0.153 0.000 2.767 267 T HA 0.405 4.759 4.350 0.006 0.000 0.288 267 T C -0.642 173.810 174.700 -0.413 0.000 0.963 267 T CA -0.255 61.716 62.100 -0.215 0.000 1.019 267 T CB 0.070 68.779 68.868 -0.264 0.000 0.923 267 T HN 0.269 nan 8.240 nan 0.000 0.468 268 F N 2.133 121.860 119.950 -0.372 0.000 2.421 268 F HA 0.473 5.003 4.527 0.005 0.000 0.337 268 F C -0.269 175.275 175.800 -0.426 0.000 1.105 268 F CA -0.951 56.879 58.000 -0.284 0.000 1.049 268 F CB 1.140 40.018 39.000 -0.205 0.000 1.139 268 F HN 0.509 nan 8.300 nan 0.000 0.479 269 Y N 3.938 124.329 120.300 0.152 0.000 2.356 269 Y HA 0.526 5.080 4.550 0.006 0.000 0.334 269 Y C -0.555 175.576 175.900 0.386 0.000 0.958 269 Y CA -0.742 57.445 58.100 0.144 0.000 1.196 269 Y CB 0.947 39.416 38.460 0.014 0.000 1.137 269 Y HN 0.293 nan 8.280 nan 0.000 0.485 270 L N 5.436 126.965 121.223 0.510 0.000 2.296 270 L HA 0.604 4.948 4.340 0.006 0.000 0.286 270 L C -0.591 176.663 176.870 0.640 0.000 1.023 270 L CA -0.553 54.649 54.840 0.603 0.000 0.812 270 L CB 1.501 43.854 42.059 0.490 0.000 1.223 270 L HN 0.543 nan 8.230 nan 0.000 0.421 271 I N 3.323 124.227 120.570 0.557 0.000 2.406 271 I HA 0.364 4.538 4.170 0.006 0.000 0.290 271 I C 0.131 176.193 176.117 -0.093 0.000 0.999 271 I CA -0.655 60.788 61.300 0.240 0.000 1.124 271 I CB 1.895 39.954 38.000 0.100 0.000 1.289 271 I HN 0.617 nan 8.210 nan 0.000 0.441 272 R N 8.678 128.922 120.500 -0.427 0.000 2.489 272 R HA 0.164 4.507 4.340 0.006 0.000 0.287 272 R C -1.948 173.919 176.300 -0.722 0.000 1.053 272 R CA -0.951 54.442 56.100 -1.179 0.000 1.036 272 R CB 0.645 30.567 30.300 -0.631 0.000 0.966 272 R HN 0.282 nan 8.270 nan 0.000 0.432 273 P HA 0.066 nan 4.420 nan 0.000 0.238 273 P C -0.769 176.367 177.300 -0.273 0.000 1.714 273 P CA 0.022 62.861 63.100 -0.434 0.000 0.908 273 P CB 0.094 31.549 31.700 -0.409 0.000 1.893 274 A N 0.576 123.260 122.820 -0.227 0.000 2.386 274 A HA 0.191 4.515 4.320 0.006 0.000 0.248 274 A C 1.950 179.487 177.584 -0.078 0.000 1.082 274 A CA 0.010 51.971 52.037 -0.127 0.000 0.789 274 A CB 0.092 19.032 19.000 -0.099 0.000 1.025 274 A HN 0.247 nan 8.150 nan 0.000 0.490 275 S N 1.112 116.783 115.700 -0.049 0.000 2.374 275 S HA -0.180 4.293 4.470 0.006 0.000 0.227 275 S C 2.021 176.617 174.600 -0.006 0.000 1.037 275 S CA 2.152 60.337 58.200 -0.025 0.000 1.024 275 S CB -0.472 62.719 63.200 -0.015 0.000 0.861 275 S HN 1.190 nan 8.310 nan 0.000 0.456 276 A N 1.505 124.320 122.820 -0.009 0.000 1.969 276 A HA -0.047 4.277 4.320 0.006 0.000 0.218 276 A C 1.963 179.565 177.584 0.030 0.000 1.169 276 A CA 1.532 53.573 52.037 0.007 0.000 0.635 276 A CB -0.736 18.259 19.000 -0.008 0.000 0.810 276 A HN 0.593 nan 8.150 nan 0.000 0.445 277 N N 0.387 119.094 118.700 0.012 0.000 2.120 277 N HA -0.102 4.642 4.740 0.006 0.000 0.188 277 N C 1.591 177.199 175.510 0.164 0.000 1.024 277 N CA 1.500 54.591 53.050 0.068 0.000 0.852 277 N CB -0.442 38.040 38.487 -0.009 0.000 1.003 277 N HN 0.571 nan 8.380 nan 0.000 0.424 278 I N 0.506 121.122 120.570 0.077 0.000 2.179 278 I HA -0.241 3.933 4.170 0.006 0.000 0.242 278 I C 2.044 178.251 176.117 0.151 0.000 1.088 278 I CA 0.838 62.197 61.300 0.099 0.000 1.357 278 I CB -0.291 37.727 38.000 0.028 0.000 1.051 278 I HN 0.042 nan 8.210 nan 0.000 0.409 279 S N 1.132 116.892 115.700 0.099 0.000 2.359 279 S HA -0.194 4.280 4.470 0.006 0.000 0.223 279 S C 2.007 176.684 174.600 0.128 0.000 1.039 279 S CA 1.472 59.725 58.200 0.088 0.000 1.042 279 S CB -0.534 62.699 63.200 0.055 0.000 0.915 279 S HN 0.320 nan 8.310 nan 0.000 0.439 280 L N -0.129 121.201 121.223 0.178 0.000 2.042 280 L HA -0.173 4.171 4.340 0.006 0.000 0.210 280 L C 2.385 179.485 176.870 0.384 0.000 1.076 280 L CA 1.789 56.792 54.840 0.273 0.000 0.749 280 L CB -0.672 41.549 42.059 0.270 0.000 0.893 280 L HN 0.374 nan 8.230 nan 0.000 0.432 281 Y N 0.890 121.286 120.300 0.161 0.000 2.145 281 Y HA -0.311 4.243 4.550 0.006 0.000 0.286 281 Y C 2.629 178.526 175.900 -0.005 0.000 1.145 281 Y CA 2.035 60.006 58.100 -0.215 0.000 1.148 281 Y CB -0.275 37.949 38.460 -0.395 0.000 0.981 281 Y HN 0.192 nan 8.280 nan 0.000 0.507 282 E N 0.199 120.339 120.200 -0.102 0.000 2.070 282 E HA -0.292 4.061 4.350 0.006 0.000 0.197 282 E C 2.281 178.780 176.600 -0.169 0.000 1.004 282 E CA 1.868 58.148 56.400 -0.200 0.000 0.805 282 E CB -0.137 29.541 29.700 -0.037 0.000 0.744 282 E HN 0.551 nan 8.360 nan 0.000 0.451 283 R N -0.625 119.858 120.500 -0.027 0.000 2.092 283 R HA -0.153 4.191 4.340 0.006 0.000 0.231 283 R C 2.123 178.446 176.300 0.038 0.000 1.119 283 R CA 1.476 57.583 56.100 0.010 0.000 0.970 283 R CB -0.525 29.815 30.300 0.067 0.000 0.864 283 R HN 0.387 nan 8.270 nan 0.000 0.440 284 W N 2.155 123.393 121.300 -0.102 0.000 2.354 284 W HA -0.194 4.469 4.660 0.006 0.000 0.315 284 W C 2.280 178.699 176.519 -0.167 0.000 1.206 284 W CA 1.352 58.659 57.345 -0.064 0.000 1.290 284 W CB -0.254 29.221 29.460 0.024 0.000 1.152 284 W HN -0.155 nan 8.180 nan 0.000 0.489 285 R N 1.079 121.217 120.500 -0.603 0.000 2.127 285 R HA -0.172 4.171 4.340 0.006 0.000 0.238 285 R C 2.458 178.337 176.300 -0.702 0.000 1.134 285 R CA 2.254 57.740 56.100 -1.022 0.000 0.975 285 R CB -0.800 28.949 30.300 -0.920 0.000 0.865 285 R HN 0.336 nan 8.270 nan 0.000 0.447 286 S N -1.065 114.387 115.700 -0.413 0.000 2.461 286 S HA 0.195 4.668 4.470 0.006 0.000 0.228 286 S C 0.851 175.344 174.600 -0.178 0.000 1.005 286 S CA 0.101 58.147 58.200 -0.256 0.000 0.942 286 S CB -0.059 63.041 63.200 -0.168 0.000 0.776 286 S HN 0.344 nan 8.310 nan 0.000 0.514 287 A N 1.893 124.609 122.820 -0.174 0.000 2.340 287 A HA 0.624 4.948 4.320 0.006 0.000 0.268 287 A C 1.455 179.015 177.584 -0.040 0.000 1.100 287 A CA 0.017 52.005 52.037 -0.082 0.000 0.803 287 A CB 0.569 19.547 19.000 -0.036 0.000 1.043 287 A HN 0.523 nan 8.150 nan 0.000 0.488 288 S N 1.236 116.916 115.700 -0.034 0.000 2.402 288 S HA -0.164 4.310 4.470 0.006 0.000 0.229 288 S C 0.970 175.504 174.600 -0.110 0.000 1.021 288 S CA 1.322 59.497 58.200 -0.042 0.000 0.974 288 S CB -0.456 62.718 63.200 -0.044 0.000 0.800 288 S HN 0.888 nan 8.310 nan 0.000 0.484 289 N N 1.629 120.273 118.700 -0.092 0.000 2.295 289 N HA 0.022 4.766 4.740 0.006 0.000 0.221 289 N C 0.856 176.291 175.510 -0.126 0.000 1.129 289 N CA 0.483 53.464 53.050 -0.114 0.000 0.836 289 N CB -1.094 37.376 38.487 -0.028 0.000 1.040 289 N HN 0.829 nan 8.380 nan 0.000 0.494 290 H N -0.830 118.125 119.070 -0.192 0.000 2.357 290 H HA -0.027 4.533 4.556 0.006 0.000 0.296 290 H C 1.319 176.633 175.328 -0.023 0.000 1.108 290 H CA 1.955 57.778 56.048 -0.376 0.000 1.273 290 H CB -0.702 28.447 29.762 -1.022 0.000 1.367 290 H HN 0.092 nan 8.280 nan 0.000 0.498 291 S N -0.057 115.256 115.700 -0.645 0.000 2.469 291 S HA -0.116 4.358 4.470 0.006 0.000 0.238 291 S C 2.108 176.690 174.600 -0.030 0.000 0.998 291 S CA 1.229 59.276 58.200 -0.255 0.000 0.957 291 S CB -0.283 62.692 63.200 -0.375 0.000 0.764 291 S HN 0.890 nan 8.310 nan 0.000 0.514 292 E N 0.110 120.315 120.200 0.008 0.000 2.474 292 E HA 0.389 4.743 4.350 0.006 0.000 0.195 292 E C 0.471 177.196 176.600 0.207 0.000 1.039 292 E CA 0.195 56.640 56.400 0.076 0.000 0.881 292 E CB -0.209 29.510 29.700 0.031 0.000 0.970 292 E HN 0.523 nan 8.360 nan 0.000 0.486 293 M N -0.014 119.806 119.600 0.367 0.000 2.311 293 M HA 0.510 4.994 4.480 0.006 0.000 0.325 293 M C -1.109 175.559 176.300 0.614 0.000 1.061 293 M CA -1.077 54.505 55.300 0.470 0.000 0.957 293 M CB 2.119 35.027 32.600 0.513 0.000 1.646 293 M HN 0.220 nan 8.290 nan 0.000 0.434 294 F N 3.110 123.248 119.950 0.313 0.000 2.438 294 F HA 0.147 4.678 4.527 0.006 0.000 0.360 294 F C 0.507 176.344 175.800 0.061 0.000 1.118 294 F CA -0.557 57.630 58.000 0.312 0.000 1.164 294 F CB 0.365 39.532 39.000 0.278 0.000 1.131 294 F HN 0.574 nan 8.300 nan 0.000 0.527 295 F N 5.221 124.782 119.950 -0.648 0.000 2.216 295 F HA -0.068 4.462 4.527 0.006 0.000 0.300 295 F C 1.977 177.181 175.800 -0.994 0.000 1.085 295 F CA 1.697 59.020 58.000 -1.128 0.000 1.326 295 F CB -0.338 37.568 39.000 -1.823 0.000 1.027 295 F HN 0.486 nan 8.300 nan 0.000 0.497 296 A N -0.286 121.709 122.820 -1.375 0.000 2.125 296 A HA -0.170 4.154 4.320 0.006 0.000 0.219 296 A C 1.846 179.084 177.584 -0.577 0.000 1.156 296 A CA 1.706 53.133 52.037 -1.017 0.000 0.671 296 A CB -0.869 17.761 19.000 -0.618 0.000 0.794 296 A HN 0.420 nan 8.150 nan 0.000 0.459 297 D N -0.248 119.903 120.400 -0.414 0.000 2.219 297 D HA -0.105 4.539 4.640 0.006 0.000 0.205 297 D C 1.838 177.967 176.300 -0.285 0.000 0.970 297 D CA 1.029 54.915 54.000 -0.190 0.000 0.851 297 D CB -0.194 40.596 40.800 -0.017 0.000 0.943 297 D HN 0.642 nan 8.370 nan 0.000 0.488 298 Q N 0.112 119.621 119.800 -0.486 0.000 2.451 298 Q HA 0.060 4.404 4.340 0.006 0.000 0.206 298 Q C 0.723 176.446 176.000 -0.461 0.000 0.947 298 Q CA 0.087 55.624 55.803 -0.443 0.000 0.937 298 Q CB 0.908 29.340 28.738 -0.510 0.000 1.025 298 Q HN 0.203 nan 8.270 nan 0.000 0.511 299 V N -3.433 116.165 119.914 -0.527 0.000 3.113 299 V HA 0.318 4.441 4.120 0.006 0.000 0.316 299 V C 0.369 176.306 176.094 -0.262 0.000 1.125 299 V CA -0.714 61.349 62.300 -0.395 0.000 1.026 299 V CB 1.906 33.447 31.823 -0.469 0.000 1.080 299 V HN -0.135 nan 8.190 nan 0.000 0.444 300 D N 0.603 120.888 120.400 -0.192 0.000 2.103 300 D HA 0.017 4.661 4.640 0.006 0.000 0.199 300 D C 0.469 176.673 176.300 -0.161 0.000 0.978 300 D CA 1.490 55.405 54.000 -0.141 0.000 0.829 300 D CB 0.262 41.005 40.800 -0.094 0.000 0.981 300 D HN 0.538 nan 8.370 nan 0.000 0.464 301 K N 0.028 120.304 120.400 -0.207 0.000 2.463 301 K HA 0.318 4.642 4.320 0.006 0.000 0.255 301 K C -1.362 175.002 176.600 -0.394 0.000 0.942 301 K CA -0.620 55.451 56.287 -0.359 0.000 0.814 301 K CB 1.586 33.810 32.500 -0.461 0.000 1.122 301 K HN 0.065 nan 8.250 nan 0.000 0.425 302 C N 5.282 124.425 119.300 -0.263 0.000 2.316 302 C HA 0.534 4.998 4.460 0.006 0.000 0.324 302 C C -0.812 174.223 174.990 0.075 0.000 1.226 302 C CA -0.719 58.290 59.018 -0.014 0.000 1.450 302 C CB -0.942 26.917 27.740 0.197 0.000 2.123 302 C HN 0.721 nan 8.230 nan 0.000 0.454 303 Y N 3.780 124.262 120.300 0.304 0.000 2.308 303 Y HA 0.409 4.962 4.550 0.006 0.000 0.329 303 Y C 0.608 176.604 175.900 0.160 0.000 1.111 303 Y CA -0.021 58.225 58.100 0.244 0.000 1.179 303 Y CB 0.808 39.393 38.460 0.208 0.000 1.201 303 Y HN 0.578 nan 8.280 nan 0.000 0.483 304 K N 3.011 123.561 120.400 0.249 0.000 2.211 304 K HA 0.536 4.859 4.320 0.006 0.000 0.275 304 K C -1.517 175.086 176.600 0.004 0.000 1.024 304 K CA -0.440 55.836 56.287 -0.018 0.000 0.887 304 K CB 0.686 33.195 32.500 0.016 0.000 1.084 304 K HN 0.810 nan 8.250 nan 0.000 0.463 305 C N 7.312 126.568 119.300 -0.074 0.000 2.356 305 C HA 0.491 4.955 4.460 0.006 0.000 0.324 305 C C -0.498 174.482 174.990 -0.017 0.000 1.167 305 C CA -0.886 58.116 59.018 -0.026 0.000 1.420 305 C CB -0.708 27.010 27.740 -0.037 0.000 2.036 305 C HN 0.884 nan 8.230 nan 0.000 0.435 306 I N 6.217 126.778 120.570 -0.015 0.000 2.396 306 I HA 0.282 4.456 4.170 0.006 0.000 0.289 306 I C 0.033 176.165 176.117 0.026 0.000 1.056 306 I CA 0.206 61.510 61.300 0.007 0.000 1.365 306 I CB 1.088 39.089 38.000 0.003 0.000 1.407 306 I HN 0.324 nan 8.210 nan 0.000 0.509 307 V N 7.535 127.491 119.914 0.071 0.000 2.347 307 V HA 0.339 4.462 4.120 0.006 0.000 0.280 307 V C 0.402 176.515 176.094 0.031 0.000 1.021 307 V CA -0.885 61.440 62.300 0.042 0.000 0.847 307 V CB 0.769 32.628 31.823 0.059 0.000 0.990 307 V HN 0.611 nan 8.190 nan 0.000 0.444 308 K N 2.636 123.041 120.400 0.008 0.000 2.209 308 K HA 0.386 4.710 4.320 0.006 0.000 0.238 308 K C 0.146 176.738 176.600 -0.014 0.000 1.028 308 K CA -0.745 55.546 56.287 0.007 0.000 0.935 308 K CB 1.173 33.681 32.500 0.012 0.000 1.162 308 K HN 0.784 nan 8.250 nan 0.000 0.485 309 Q N -0.118 119.682 119.800 -0.001 0.000 2.349 309 Q HA 0.037 4.380 4.340 0.006 0.000 0.287 309 Q C 0.568 176.556 176.000 -0.020 0.000 1.044 309 Q CA 1.325 57.123 55.803 -0.009 0.000 0.918 309 Q CB 0.078 28.836 28.738 0.034 0.000 1.242 309 Q HN 0.799 nan 8.270 nan 0.000 0.405 310 G N 2.320 111.078 108.800 -0.069 0.000 2.212 310 G HA2 -0.308 3.656 3.960 0.006 0.000 0.266 310 G HA3 -0.308 3.656 3.960 0.006 0.000 0.266 310 G C -0.145 174.764 174.900 0.015 0.000 0.978 310 G CA 0.528 45.643 45.100 0.024 0.000 0.632 310 G HN 0.669 nan 8.290 nan 0.000 0.537 311 Q N 0.377 120.127 119.800 -0.085 0.000 2.227 311 Q HA 0.613 4.957 4.340 0.006 0.000 0.245 311 Q C -0.530 175.468 176.000 -0.002 0.000 0.926 311 Q CA 0.049 55.848 55.803 -0.008 0.000 0.895 311 Q CB 1.404 30.137 28.738 -0.008 0.000 1.230 311 Q HN 0.218 nan 8.270 nan 0.000 0.450 312 T N 1.821 116.443 114.554 0.114 0.000 2.824 312 T HA 0.501 4.855 4.350 0.006 0.000 0.282 312 T C -1.266 173.452 174.700 0.031 0.000 0.993 312 T CA -0.619 61.559 62.100 0.130 0.000 0.967 312 T CB 0.997 69.991 68.868 0.210 0.000 0.960 312 T HN 0.312 nan 8.240 nan 0.000 0.441 313 L N 3.388 124.553 121.223 -0.095 0.000 2.341 313 L HA 0.738 5.082 4.340 0.006 0.000 0.278 313 L C -1.752 174.999 176.870 -0.198 0.000 1.005 313 L CA -0.678 54.083 54.840 -0.131 0.000 0.818 313 L CB 0.745 42.578 42.059 -0.377 0.000 1.259 313 L HN 0.590 nan 8.230 nan 0.000 0.418 314 F N 5.850 125.828 119.950 0.046 0.000 2.426 314 F HA 0.548 5.078 4.527 0.006 0.000 0.348 314 F C -0.049 175.849 175.800 0.162 0.000 1.124 314 F CA -0.498 57.624 58.000 0.203 0.000 1.008 314 F CB 1.202 40.297 39.000 0.158 0.000 1.139 314 F HN 0.225 nan 8.300 nan 0.000 0.452 315 I N 5.564 126.290 120.570 0.260 0.000 2.354 315 I HA 0.370 4.544 4.170 0.006 0.000 0.292 315 I C -2.388 173.678 176.117 -0.083 0.000 0.989 315 I CA -2.178 59.090 61.300 -0.054 0.000 1.188 315 I CB 1.539 39.406 38.000 -0.222 0.000 1.342 315 I HN 0.293 nan 8.210 nan 0.000 0.457 316 P HA 0.108 nan 4.420 nan 0.000 0.279 316 P C -0.381 176.800 177.300 -0.197 0.000 1.276 316 P CA -0.645 61.948 63.100 -0.845 0.000 0.801 316 P CB 0.673 31.802 31.700 -0.951 0.000 1.127 317 S N -0.170 115.413 115.700 -0.196 0.000 2.546 317 S HA 0.327 4.800 4.470 0.006 0.000 0.290 317 S C 1.402 176.038 174.600 0.061 0.000 1.290 317 S CA 1.114 59.273 58.200 -0.067 0.000 1.069 317 S CB -1.589 61.516 63.200 -0.158 0.000 0.846 317 S HN 0.881 nan 8.310 nan 0.000 0.495 318 G N 4.188 113.017 108.800 0.048 0.000 2.241 318 G HA2 -0.264 3.700 3.960 0.006 0.000 0.244 318 G HA3 -0.264 3.700 3.960 0.006 0.000 0.244 318 G C -0.013 174.890 174.900 0.004 0.000 0.998 318 G CA 0.040 45.137 45.100 -0.004 0.000 0.621 318 G HN 0.697 nan 8.290 nan 0.000 0.519 319 W N 0.969 122.244 121.300 -0.041 0.000 2.257 319 W HA 0.562 5.226 4.660 0.007 0.000 0.337 319 W C 0.946 177.511 176.519 0.077 0.000 1.321 319 W CA 0.021 57.375 57.345 0.016 0.000 1.267 319 W CB 0.252 29.714 29.460 0.004 0.000 1.187 319 W HN 0.146 nan 8.180 nan 0.000 0.565 320 I N 5.606 126.306 120.570 0.216 0.000 2.321 320 I HA 0.284 4.457 4.170 0.006 0.000 0.291 320 I C -0.427 175.948 176.117 0.430 0.000 0.998 320 I CA -0.962 60.388 61.300 0.084 0.000 1.227 320 I CB 0.225 38.170 38.000 -0.091 0.000 1.368 320 I HN 0.353 nan 8.210 nan 0.000 0.466 321 Y N 4.801 125.183 120.300 0.137 0.000 2.597 321 Y HA 0.919 5.473 4.550 0.006 0.000 0.340 321 Y C -1.060 174.850 175.900 0.017 0.000 1.097 321 Y CA -1.181 57.069 58.100 0.250 0.000 1.037 321 Y CB 1.306 39.898 38.460 0.219 0.000 1.305 321 Y HN 0.517 nan 8.280 nan 0.000 0.463 322 A N 1.184 123.931 122.820 -0.122 0.000 2.479 322 A HA 0.908 5.232 4.320 0.006 0.000 0.296 322 A C -0.783 176.706 177.584 -0.158 0.000 1.121 322 A CA -0.393 51.370 52.037 -0.457 0.000 0.743 322 A CB 1.488 19.786 19.000 -1.169 0.000 1.323 322 A HN 1.209 nan 8.150 nan 0.000 0.415 323 T N -1.203 113.167 114.554 -0.307 0.000 2.893 323 T HA 0.674 5.028 4.350 0.006 0.000 0.291 323 T C -1.076 173.590 174.700 -0.058 0.000 1.028 323 T CA -0.579 61.341 62.100 -0.299 0.000 0.995 323 T CB 1.325 69.855 68.868 -0.563 0.000 1.051 323 T HN 1.085 nan 8.240 nan 0.000 0.470 324 L N 1.477 122.745 121.223 0.075 0.000 2.386 324 L HA 0.738 5.081 4.340 0.006 0.000 0.271 324 L C -0.626 176.269 176.870 0.041 0.000 0.993 324 L CA -0.187 54.778 54.840 0.209 0.000 0.819 324 L CB 2.416 44.706 42.059 0.385 0.000 1.294 324 L HN 0.956 nan 8.230 nan 0.000 0.414 325 T N 6.391 120.983 114.554 0.063 0.000 2.809 325 T HA 0.425 4.779 4.350 0.006 0.000 0.296 325 T C -2.202 172.531 174.700 0.056 0.000 1.015 325 T CA -0.837 61.282 62.100 0.031 0.000 0.954 325 T CB 1.420 70.308 68.868 0.035 0.000 0.950 325 T HN 0.527 nan 8.240 nan 0.000 0.450 326 P HA 0.107 nan 4.420 nan 0.000 0.239 326 P C 0.250 177.571 177.300 0.035 0.000 1.188 326 P CA 0.304 63.431 63.100 0.045 0.000 0.794 326 P CB 0.278 32.002 31.700 0.040 0.000 0.937 327 V N -3.866 116.069 119.914 0.034 0.000 3.078 327 V HA 0.543 4.667 4.120 0.006 0.000 0.311 327 V C -0.926 175.194 176.094 0.044 0.000 1.138 327 V CA -1.324 60.994 62.300 0.030 0.000 1.007 327 V CB 1.442 33.282 31.823 0.029 0.000 1.045 327 V HN -0.327 nan 8.190 nan 0.000 0.432 328 D N 1.135 121.560 120.400 0.041 0.000 2.571 328 D HA 0.263 4.906 4.640 0.006 0.000 0.231 328 D C -0.258 176.106 176.300 0.107 0.000 1.133 328 D CA 0.614 54.669 54.000 0.092 0.000 0.862 328 D CB 0.790 41.644 40.800 0.089 0.000 1.179 328 D HN 0.986 nan 8.370 nan 0.000 0.474 329 C N 3.374 122.744 119.300 0.116 0.000 2.698 329 C HA 0.689 5.152 4.460 0.006 0.000 0.309 329 C C -1.533 173.485 174.990 0.046 0.000 1.186 329 C CA -0.790 58.270 59.018 0.072 0.000 1.474 329 C CB 0.892 28.657 27.740 0.043 0.000 2.020 329 C HN 0.530 nan 8.230 nan 0.000 0.474 330 L N 5.280 126.510 121.223 0.012 0.000 2.376 330 L HA 0.902 5.246 4.340 0.006 0.000 0.275 330 L C -0.184 176.597 176.870 -0.148 0.000 0.987 330 L CA 0.059 54.853 54.840 -0.076 0.000 0.828 330 L CB 1.254 43.283 42.059 -0.049 0.000 1.249 330 L HN 1.022 nan 8.230 nan 0.000 0.409 331 A N 3.681 126.358 122.820 -0.239 0.000 2.479 331 A HA 0.900 5.224 4.320 0.006 0.000 0.296 331 A C -1.629 175.694 177.584 -0.435 0.000 1.121 331 A CA -0.430 51.493 52.037 -0.191 0.000 0.743 331 A CB 1.081 20.106 19.000 0.041 0.000 1.323 331 A HN 0.507 nan 8.150 nan 0.000 0.415 332 F N -0.429 119.638 119.950 0.195 0.000 2.561 332 F HA 0.838 5.369 4.527 0.006 0.000 0.321 332 F C 0.532 176.200 175.800 -0.220 0.000 1.065 332 F CA 0.089 58.169 58.000 0.133 0.000 0.934 332 F CB 2.521 41.704 39.000 0.306 0.000 1.215 332 F HN 0.941 nan 8.300 nan 0.000 0.471 333 A N 0.548 123.110 122.820 -0.429 0.000 2.608 333 A HA 0.870 5.194 4.320 0.006 0.000 0.292 333 A C -1.114 175.723 177.584 -1.246 0.000 1.066 333 A CA -0.216 51.062 52.037 -1.265 0.000 0.676 333 A CB 1.483 19.915 19.000 -0.947 0.000 1.277 333 A HN 1.255 nan 8.150 nan 0.000 0.413 334 G N 0.092 107.892 108.800 -1.668 0.000 2.692 334 G HA2 0.643 4.607 3.960 0.006 0.000 0.291 334 G HA3 0.643 4.607 3.960 0.006 0.000 0.291 334 G C -1.830 172.774 174.900 -0.494 0.000 1.423 334 G CA -0.562 44.130 45.100 -0.680 0.000 0.843 334 G HN 0.771 nan 8.290 nan 0.000 0.486 335 H N -0.345 118.872 119.070 0.245 0.000 2.572 335 H HA 0.661 5.221 4.556 0.006 0.000 0.359 335 H C -0.945 174.749 175.328 0.609 0.000 1.134 335 H CA -0.406 55.875 56.048 0.389 0.000 1.187 335 H CB 1.991 31.970 29.762 0.361 0.000 1.597 335 H HN 0.607 nan 8.280 nan 0.000 0.524 336 F N 0.191 120.449 119.950 0.515 0.000 2.631 336 F HA 0.633 5.163 4.527 0.006 0.000 0.308 336 F C -1.870 174.108 175.800 0.296 0.000 1.097 336 F CA -1.164 57.097 58.000 0.436 0.000 0.952 336 F CB 1.337 40.559 39.000 0.368 0.000 1.307 336 F HN 0.195 nan 8.300 nan 0.000 0.450 337 L N 2.409 123.747 121.223 0.192 0.000 2.334 337 L HA 0.736 5.080 4.340 0.006 0.000 0.272 337 L C -0.756 175.858 176.870 -0.427 0.000 1.020 337 L CA -0.845 53.791 54.840 -0.339 0.000 0.812 337 L CB 1.975 43.764 42.059 -0.449 0.000 1.264 337 L HN 1.018 nan 8.230 nan 0.000 0.439 338 H N -2.079 116.488 119.070 -0.839 0.000 2.948 338 H HA 0.341 4.901 4.556 0.006 0.000 0.315 338 H C -0.412 174.741 175.328 -0.291 0.000 1.360 338 H CA -0.841 54.919 56.048 -0.480 0.000 1.125 338 H CB 0.950 30.799 29.762 0.145 0.000 1.844 338 H HN 0.271 nan 8.280 nan 0.000 0.529 339 S N -0.162 115.864 115.700 0.544 0.000 2.562 339 S HA 0.057 4.530 4.470 0.006 0.000 0.221 339 S C 1.473 176.383 174.600 0.517 0.000 0.975 339 S CA 0.302 58.900 58.200 0.663 0.000 0.918 339 S CB -0.147 63.501 63.200 0.746 0.000 0.772 339 S HN 0.524 nan 8.310 nan 0.000 0.531 340 L N 0.660 122.242 121.223 0.598 0.000 2.478 340 L HA 0.142 4.486 4.340 0.006 0.000 0.223 340 L C 0.550 177.572 176.870 0.255 0.000 1.140 340 L CA 0.647 55.745 54.840 0.431 0.000 0.842 340 L CB -0.009 42.330 42.059 0.468 0.000 0.953 340 L HN 0.128 nan 8.230 nan 0.000 0.452 341 S N -1.531 114.184 115.700 0.026 0.000 2.794 341 S HA 0.132 4.606 4.470 0.006 0.000 0.244 341 S C 1.197 175.726 174.600 -0.118 0.000 1.045 341 S CA -0.372 57.781 58.200 -0.079 0.000 1.114 341 S CB 0.944 64.037 63.200 -0.177 0.000 1.085 341 S HN -0.078 nan 8.310 nan 0.000 0.488 342 V N 1.804 121.723 119.914 0.008 0.000 2.287 342 V HA -0.232 3.892 4.120 0.006 0.000 0.248 342 V C 2.575 178.697 176.094 0.046 0.000 1.053 342 V CA 2.338 64.680 62.300 0.069 0.000 1.027 342 V CB -0.363 31.582 31.823 0.202 0.000 0.646 342 V HN 0.683 nan 8.190 nan 0.000 0.447 343 E N -0.413 119.811 120.200 0.041 0.000 2.051 343 E HA -0.297 4.057 4.350 0.006 0.000 0.192 343 E C 2.181 178.791 176.600 0.016 0.000 0.991 343 E CA 1.800 58.216 56.400 0.028 0.000 0.799 343 E CB -0.172 29.546 29.700 0.029 0.000 0.748 343 E HN 0.449 nan 8.360 nan 0.000 0.449 344 M N 1.018 120.616 119.600 -0.004 0.000 2.117 344 M HA -0.175 4.309 4.480 0.006 0.000 0.262 344 M C 2.004 178.295 176.300 -0.016 0.000 1.065 344 M CA 1.730 57.018 55.300 -0.019 0.000 1.114 344 M CB -0.179 32.398 32.600 -0.039 0.000 1.361 344 M HN 0.089 nan 8.290 nan 0.000 0.408 345 Q N -0.973 118.809 119.800 -0.031 0.000 2.077 345 Q HA -0.266 4.077 4.340 0.006 0.000 0.206 345 Q C 2.104 178.185 176.000 0.136 0.000 0.989 345 Q CA 2.299 58.112 55.803 0.018 0.000 0.853 345 Q CB -0.375 28.345 28.738 -0.030 0.000 0.907 345 Q HN 0.498 nan 8.270 nan 0.000 0.418 346 M N -0.046 119.651 119.600 0.162 0.000 2.132 346 M HA -0.114 4.370 4.480 0.006 0.000 0.263 346 M C 1.929 178.318 176.300 0.148 0.000 1.065 346 M CA 1.492 56.919 55.300 0.211 0.000 1.122 346 M CB -0.062 32.613 32.600 0.125 0.000 1.365 346 M HN -0.065 nan 8.290 nan 0.000 0.411 347 R N 0.159 120.704 120.500 0.075 0.000 2.083 347 R HA -0.054 4.290 4.340 0.006 0.000 0.237 347 R C 1.960 178.283 176.300 0.038 0.000 1.137 347 R CA 2.124 58.252 56.100 0.047 0.000 0.951 347 R CB -0.904 29.407 30.300 0.019 0.000 0.851 347 R HN 0.409 nan 8.270 nan 0.000 0.434 348 A N -0.757 122.074 122.820 0.019 0.000 1.933 348 A HA -0.176 4.148 4.320 0.006 0.000 0.218 348 A C 2.123 179.693 177.584 -0.024 0.000 1.175 348 A CA 1.406 53.439 52.037 -0.007 0.000 0.628 348 A CB -0.899 18.080 19.000 -0.036 0.000 0.814 348 A HN 0.597 nan 8.150 nan 0.000 0.444 349 Y N 0.825 121.013 120.300 -0.186 0.000 2.242 349 Y HA -0.150 4.404 4.550 0.006 0.000 0.291 349 Y C 2.225 178.076 175.900 -0.081 0.000 1.137 349 Y CA 2.039 59.977 58.100 -0.269 0.000 1.181 349 Y CB -0.211 37.975 38.460 -0.456 0.000 0.989 349 Y HN 0.489 nan 8.280 nan 0.000 0.527 350 E N -1.023 119.197 120.200 0.033 0.000 2.106 350 E HA -0.173 4.180 4.350 0.006 0.000 0.192 350 E C 2.255 178.824 176.600 -0.051 0.000 0.984 350 E CA 1.405 57.806 56.400 0.002 0.000 0.806 350 E CB -0.211 29.525 29.700 0.060 0.000 0.750 350 E HN 0.297 nan 8.360 nan 0.000 0.458 351 V N 1.369 121.262 119.914 -0.035 0.000 2.307 351 V HA -0.256 3.868 4.120 0.006 0.000 0.245 351 V C 2.167 178.217 176.094 -0.074 0.000 1.045 351 V CA 1.800 64.085 62.300 -0.026 0.000 1.024 351 V CB -0.390 31.456 31.823 0.038 0.000 0.651 351 V HN 0.234 nan 8.190 nan 0.000 0.449 352 E N -0.324 119.809 120.200 -0.113 0.000 2.049 352 E HA -0.242 4.111 4.350 0.006 0.000 0.198 352 E C 2.540 179.023 176.600 -0.196 0.000 1.007 352 E CA 1.231 57.538 56.400 -0.155 0.000 0.809 352 E CB -0.116 29.448 29.700 -0.225 0.000 0.749 352 E HN 0.347 nan 8.360 nan 0.000 0.450 353 R N 0.304 120.638 120.500 -0.277 0.000 2.120 353 R HA -0.077 4.267 4.340 0.006 0.000 0.234 353 R C 2.175 178.401 176.300 -0.123 0.000 1.123 353 R CA 0.969 56.931 56.100 -0.229 0.000 0.975 353 R CB -0.324 29.823 30.300 -0.254 0.000 0.866 353 R HN 0.196 nan 8.270 nan 0.000 0.446 354 R N 0.059 120.499 120.500 -0.101 0.000 2.153 354 R HA 0.076 4.419 4.340 0.006 0.000 0.218 354 R C 2.290 178.540 176.300 -0.083 0.000 1.072 354 R CA 0.538 56.597 56.100 -0.069 0.000 0.990 354 R CB -0.071 30.200 30.300 -0.049 0.000 0.889 354 R HN 0.161 nan 8.270 nan 0.000 0.452 355 L N 0.684 121.844 121.223 -0.105 0.000 2.131 355 L HA -0.027 4.317 4.340 0.006 0.000 0.206 355 L C 0.429 177.230 176.870 -0.114 0.000 1.087 355 L CA 0.746 55.511 54.840 -0.124 0.000 0.767 355 L CB -0.029 41.939 42.059 -0.152 0.000 0.917 355 L HN 0.105 nan 8.230 nan 0.000 0.441 356 K N 0.644 120.980 120.400 -0.106 0.000 3.162 356 K HA -0.175 4.148 4.320 0.006 0.000 0.268 356 K C -0.275 176.272 176.600 -0.089 0.000 1.062 356 K CA 0.154 56.387 56.287 -0.090 0.000 0.769 356 K CB -2.134 30.322 32.500 -0.073 0.000 1.274 356 K HN 0.266 nan 8.250 nan 0.000 0.478 357 L N 0.044 121.208 121.223 -0.099 0.000 2.475 357 L HA 0.237 4.580 4.340 0.006 0.000 0.253 357 L C 1.430 178.258 176.870 -0.070 0.000 1.198 357 L CA 0.009 54.792 54.840 -0.095 0.000 0.814 357 L CB 0.325 42.318 42.059 -0.111 0.000 1.134 357 L HN 0.311 nan 8.230 nan 0.000 0.478 358 G N 0.275 109.038 108.800 -0.063 0.000 2.358 358 G HA2 0.411 4.374 3.960 0.006 0.000 0.273 358 G HA3 0.411 4.374 3.960 0.006 0.000 0.273 358 G C 0.229 175.107 174.900 -0.037 0.000 1.215 358 G CA 0.003 45.076 45.100 -0.046 0.000 0.910 358 G HN 0.832 nan 8.290 nan 0.000 0.467 359 S N -0.427 115.259 115.700 -0.023 0.000 2.566 359 S HA 0.711 5.185 4.470 0.006 0.000 0.280 359 S C 1.135 175.731 174.600 -0.007 0.000 1.343 359 S CA 1.039 59.235 58.200 -0.007 0.000 1.036 359 S CB 0.519 63.724 63.200 0.008 0.000 0.866 359 S HN 2.274 nan 8.310 nan 0.000 0.526 360 L N -0.513 120.711 121.223 0.002 0.000 1.237 360 L HA 0.484 4.828 4.340 0.006 0.000 0.080 360 L C 1.913 178.791 176.870 0.014 0.000 1.435 360 L CA 1.283 56.125 54.840 0.002 0.000 1.175 360 L CB -1.246 40.802 42.059 -0.017 0.000 2.417 360 L HN 1.387 nan 8.230 nan 0.000 0.457 361 T N -1.377 113.175 114.554 -0.003 0.000 3.069 361 T HA 0.418 4.771 4.350 0.006 0.000 0.252 361 T C 0.852 175.566 174.700 0.023 0.000 1.053 361 T CA 0.627 62.725 62.100 -0.003 0.000 0.964 361 T CB 0.061 68.886 68.868 -0.072 0.000 1.005 361 T HN 0.678 nan 8.240 nan 0.000 0.532 362 Q N 0.431 120.255 119.800 0.040 0.000 2.386 362 Q HA 0.137 4.481 4.340 0.006 0.000 0.282 362 Q C -1.048 175.049 176.000 0.162 0.000 1.050 362 Q CA -0.233 55.624 55.803 0.090 0.000 0.918 362 Q CB 0.288 29.070 28.738 0.073 0.000 1.266 362 Q HN 0.516 nan 8.270 nan 0.000 0.423 363 F N 6.709 126.718 119.950 0.097 0.000 2.490 363 F HA 0.177 4.707 4.527 0.006 0.000 0.357 363 F C -1.652 174.276 175.800 0.213 0.000 1.166 363 F CA -1.717 56.383 58.000 0.168 0.000 1.116 363 F CB 0.623 39.747 39.000 0.206 0.000 1.171 363 F HN 0.345 nan 8.300 nan 0.000 0.576 364 P HA -0.057 nan 4.420 nan 0.000 0.268 364 P C -0.574 176.948 177.300 0.370 0.000 1.204 364 P CA 0.218 63.436 63.100 0.196 0.000 0.768 364 P CB 0.575 32.300 31.700 0.042 0.000 0.842 365 N N 0.475 119.412 118.700 0.395 0.000 2.725 365 N HA -0.239 4.505 4.740 0.006 0.000 0.249 365 N C 0.638 176.499 175.510 0.585 0.000 1.103 365 N CA 0.427 53.754 53.050 0.461 0.000 0.707 365 N CB -1.466 37.351 38.487 0.550 0.000 1.043 365 N HN 0.480 nan 8.380 nan 0.000 0.553 366 F N 1.440 121.656 119.950 0.443 0.000 2.091 366 F HA -0.226 4.304 4.527 0.006 0.000 0.299 366 F C 2.193 178.021 175.800 0.048 0.000 1.103 366 F CA 2.120 60.241 58.000 0.203 0.000 1.228 366 F CB -0.037 38.931 39.000 -0.054 0.000 0.984 366 F HN 0.151 nan 8.300 nan 0.000 0.477 367 E N -0.583 119.613 120.200 -0.007 0.000 2.118 367 E HA -0.198 4.156 4.350 0.006 0.000 0.195 367 E C 2.099 178.683 176.600 -0.028 0.000 0.992 367 E CA 1.837 58.042 56.400 -0.325 0.000 0.804 367 E CB -0.376 28.927 29.700 -0.662 0.000 0.741 367 E HN 0.447 nan 8.360 nan 0.000 0.458 368 T N 0.917 115.552 114.554 0.135 0.000 2.746 368 T HA -0.151 4.202 4.350 0.006 0.000 0.267 368 T C 2.027 176.740 174.700 0.023 0.000 1.039 368 T CA 1.177 63.305 62.100 0.047 0.000 1.142 368 T CB -0.223 68.649 68.868 0.007 0.000 0.866 368 T HN 0.256 nan 8.240 nan 0.000 0.444 369 A N 0.799 123.818 122.820 0.332 0.000 1.877 369 A HA -0.139 4.185 4.320 0.006 0.000 0.216 369 A C 2.716 180.449 177.584 0.248 0.000 1.186 369 A CA 1.559 53.900 52.037 0.507 0.000 0.620 369 A CB -1.399 17.994 19.000 0.654 0.000 0.822 369 A HN 0.626 nan 8.150 nan 0.000 0.443 370 C N -2.614 116.723 119.300 0.061 0.000 2.413 370 C HA -0.193 4.271 4.460 0.006 0.000 0.276 370 C C 2.431 177.508 174.990 0.145 0.000 1.248 370 C CA 0.732 59.764 59.018 0.024 0.000 1.742 370 C CB -1.846 25.894 27.740 -0.001 0.000 2.017 370 C HN 0.821 nan 8.230 nan 0.000 0.481 371 W N -0.862 120.483 121.300 0.075 0.000 2.355 371 W HA -0.137 4.527 4.660 0.006 0.000 0.309 371 W C 2.485 178.921 176.519 -0.139 0.000 1.206 371 W CA 0.933 58.136 57.345 -0.236 0.000 1.284 371 W CB -0.697 28.307 29.460 -0.760 0.000 1.145 371 W HN 0.303 nan 8.180 nan 0.000 0.502 372 Y N -0.654 119.704 120.300 0.096 0.000 2.224 372 Y HA -0.274 4.280 4.550 0.006 0.000 0.289 372 Y C 2.442 178.354 175.900 0.020 0.000 1.146 372 Y CA 1.531 59.696 58.100 0.109 0.000 1.182 372 Y CB -1.237 37.222 38.460 -0.002 0.000 0.983 372 Y HN -0.069 nan 8.280 nan 0.000 0.524 373 M N 0.125 119.722 119.600 -0.005 0.000 2.159 373 M HA -0.020 4.463 4.480 0.006 0.000 0.263 373 M C 2.223 178.442 176.300 -0.136 0.000 1.063 373 M CA 1.921 56.980 55.300 -0.403 0.000 1.110 373 M CB -1.066 30.880 32.600 -1.091 0.000 1.374 373 M HN 0.159 nan 8.290 nan 0.000 0.411 374 G N -0.158 108.725 108.800 0.137 0.000 2.421 374 G HA2 -0.269 3.695 3.960 0.006 0.000 0.216 374 G HA3 -0.269 3.695 3.960 0.006 0.000 0.216 374 G C 1.621 176.619 174.900 0.164 0.000 1.171 374 G CA 1.121 46.395 45.100 0.291 0.000 0.775 374 G HN 0.562 nan 8.290 nan 0.000 0.543 375 K N -0.047 120.462 120.400 0.182 0.000 2.009 375 K HA -0.262 4.062 4.320 0.006 0.000 0.210 375 K C 2.258 178.875 176.600 0.029 0.000 1.049 375 K CA 1.906 58.234 56.287 0.068 0.000 0.929 375 K CB -0.423 32.144 32.500 0.113 0.000 0.714 375 K HN 0.452 nan 8.250 nan 0.000 0.440 376 H N 0.572 119.585 119.070 -0.094 0.000 2.353 376 H HA -0.119 4.441 4.556 0.006 0.000 0.298 376 H C 1.891 177.104 175.328 -0.191 0.000 1.103 376 H CA 2.217 58.124 56.048 -0.235 0.000 1.293 376 H CB -0.247 29.113 29.762 -0.671 0.000 1.372 376 H HN 0.203 nan 8.280 nan 0.000 0.501 377 L N -0.652 120.389 121.223 -0.303 0.000 2.017 377 L HA -0.150 4.193 4.340 0.006 0.000 0.208 377 L C 2.541 179.396 176.870 -0.024 0.000 1.073 377 L CA 1.076 55.767 54.840 -0.248 0.000 0.745 377 L CB -0.554 41.491 42.059 -0.023 0.000 0.894 377 L HN 0.319 nan 8.230 nan 0.000 0.432 378 L N 0.120 121.389 121.223 0.077 0.000 2.021 378 L HA -0.258 4.086 4.340 0.006 0.000 0.215 378 L C 2.655 179.561 176.870 0.060 0.000 1.074 378 L CA 1.883 56.799 54.840 0.126 0.000 0.760 378 L CB -0.709 41.373 42.059 0.037 0.000 0.889 378 L HN 0.261 nan 8.230 nan 0.000 0.433 379 E N 0.074 120.241 120.200 -0.054 0.000 2.085 379 E HA -0.227 4.126 4.350 0.006 0.000 0.194 379 E C 2.193 178.720 176.600 -0.121 0.000 0.994 379 E CA 1.452 57.807 56.400 -0.074 0.000 0.801 379 E CB -0.739 28.914 29.700 -0.078 0.000 0.743 379 E HN 0.659 nan 8.360 nan 0.000 0.453 380 A N 0.453 123.107 122.820 -0.276 0.000 2.015 380 A HA -0.100 4.224 4.320 0.006 0.000 0.219 380 A C 1.975 179.383 177.584 -0.293 0.000 1.163 380 A CA 0.807 52.644 52.037 -0.334 0.000 0.646 380 A CB -0.625 18.059 19.000 -0.528 0.000 0.806 380 A HN 0.114 nan 8.150 nan 0.000 0.448 381 F N 0.219 120.072 119.950 -0.162 0.000 2.163 381 F HA -0.041 4.490 4.527 0.006 0.000 0.297 381 F C 2.269 178.007 175.800 -0.104 0.000 1.094 381 F CA 1.629 59.544 58.000 -0.142 0.000 1.290 381 F CB -0.193 38.764 39.000 -0.071 0.000 1.017 381 F HN 0.091 nan 8.300 nan 0.000 0.483 382 K N -0.244 120.252 120.400 0.160 0.000 2.113 382 K HA -0.162 4.162 4.320 0.006 0.000 0.208 382 K C 2.320 178.967 176.600 0.079 0.000 1.047 382 K CA 1.302 57.678 56.287 0.148 0.000 0.928 382 K CB -0.821 31.725 32.500 0.076 0.000 0.716 382 K HN 0.390 nan 8.250 nan 0.000 0.446 383 G N 0.744 109.537 108.800 -0.012 0.000 2.464 383 G HA2 -0.217 3.747 3.960 0.006 0.000 0.217 383 G HA3 -0.217 3.747 3.960 0.006 0.000 0.217 383 G C 1.503 176.352 174.900 -0.085 0.000 1.138 383 G CA 0.837 45.914 45.100 -0.039 0.000 0.793 383 G HN 0.401 nan 8.290 nan 0.000 0.539 384 S N 0.560 116.147 115.700 -0.189 0.000 2.400 384 S HA -0.190 4.284 4.470 0.006 0.000 0.232 384 S C 1.933 176.376 174.600 -0.261 0.000 1.025 384 S CA 1.443 59.475 58.200 -0.280 0.000 0.993 384 S CB -0.635 62.319 63.200 -0.411 0.000 0.808 384 S HN 0.540 nan 8.310 nan 0.000 0.478 385 H N 0.830 119.915 119.070 0.025 0.000 2.548 385 H HA 0.291 4.851 4.556 0.006 0.000 0.265 385 H C 2.348 177.681 175.328 0.009 0.000 0.969 385 H CA 1.055 57.115 56.048 0.021 0.000 1.155 385 H CB -0.141 29.636 29.762 0.026 0.000 1.394 385 H HN 0.738 nan 8.280 nan 0.000 0.570 386 K N 0.903 121.350 120.400 0.078 0.000 2.121 386 K HA 0.199 4.523 4.320 0.006 0.000 0.203 386 K C 2.391 179.004 176.600 0.022 0.000 1.041 386 K CA 1.018 57.333 56.287 0.047 0.000 0.969 386 K CB -0.908 31.611 32.500 0.031 0.000 0.799 386 K HN 0.381 nan 8.250 nan 0.000 0.456 387 S N -0.455 115.245 115.700 0.000 0.000 2.414 387 S HA 0.363 4.837 4.470 0.006 0.000 0.227 387 S C 2.129 176.726 174.600 -0.005 0.000 1.022 387 S CA 1.666 59.862 58.200 -0.007 0.000 0.958 387 S CB -0.265 62.922 63.200 -0.021 0.000 0.797 387 S HN 1.733 nan 8.310 nan 0.000 0.493 388 G N -1.093 107.702 108.800 -0.008 0.000 2.159 388 G HA2 0.130 4.094 3.960 0.006 0.000 0.256 388 G HA3 0.130 4.094 3.960 0.006 0.000 0.256 388 G C 0.250 175.137 174.900 -0.022 0.000 0.977 388 G CA 0.994 46.093 45.100 -0.001 0.000 0.652 388 G HN 1.386 nan 8.290 nan 0.000 0.531 389 K N 0.934 121.308 120.400 -0.044 0.000 2.262 389 K HA 0.702 5.026 4.320 0.006 0.000 0.282 389 K C 0.623 177.170 176.600 -0.087 0.000 1.066 389 K CA -0.083 56.172 56.287 -0.052 0.000 0.901 389 K CB 0.374 32.847 32.500 -0.046 0.000 1.089 389 K HN 0.631 nan 8.250 nan 0.000 0.476 390 Q N 0.805 120.563 119.800 -0.070 0.000 2.479 390 Q HA 0.202 4.545 4.340 0.006 0.000 0.267 390 Q C 0.004 175.928 176.000 -0.126 0.000 1.071 390 Q CA -0.071 55.680 55.803 -0.087 0.000 0.935 390 Q CB 0.491 29.205 28.738 -0.039 0.000 1.295 390 Q HN 0.626 nan 8.270 nan 0.000 0.476 391 L N 2.821 123.931 121.223 -0.189 0.000 2.371 391 L HA 0.268 4.611 4.340 0.006 0.000 0.272 391 L C -1.955 174.817 176.870 -0.163 0.000 1.124 391 L CA -2.108 52.579 54.840 -0.254 0.000 0.816 391 L CB 0.321 42.086 42.059 -0.490 0.000 1.129 391 L HN 0.377 nan 8.230 nan 0.000 0.448 392 P HA -0.022 nan 4.420 nan 0.000 0.264 392 P C -2.030 175.206 177.300 -0.107 0.000 1.179 392 P CA -0.708 62.341 63.100 -0.084 0.000 0.763 392 P CB 0.007 31.647 31.700 -0.100 0.000 0.806 393 P HA -0.219 nan 4.420 nan 0.000 0.216 393 P C 1.403 178.729 177.300 0.044 0.000 1.150 393 P CA 1.574 64.697 63.100 0.038 0.000 0.837 393 P CB -0.502 31.247 31.700 0.081 0.000 0.786 394 H N -0.798 118.300 119.070 0.047 0.000 2.457 394 H HA 0.007 4.567 4.556 0.006 0.000 0.294 394 H C 1.775 177.152 175.328 0.082 0.000 1.064 394 H CA 0.898 56.988 56.048 0.070 0.000 1.330 394 H CB -1.237 28.578 29.762 0.088 0.000 1.395 394 H HN 0.161 nan 8.280 nan 0.000 0.541 395 L N 0.723 121.664 121.223 -0.471 0.000 2.156 395 L HA -0.082 4.262 4.340 0.006 0.000 0.208 395 L C 2.781 179.597 176.870 -0.090 0.000 1.095 395 L CA 0.528 55.207 54.840 -0.269 0.000 0.770 395 L CB -0.126 41.706 42.059 -0.378 0.000 0.914 395 L HN 0.113 nan 8.230 nan 0.000 0.439 396 V N -0.225 119.655 119.914 -0.056 0.000 2.307 396 V HA -0.290 3.833 4.120 0.006 0.000 0.245 396 V C 2.412 178.564 176.094 0.097 0.000 1.045 396 V CA 1.904 64.265 62.300 0.102 0.000 1.024 396 V CB -0.530 31.354 31.823 0.100 0.000 0.651 396 V HN 0.438 nan 8.190 nan 0.000 0.449 397 Q N 1.213 121.050 119.800 0.063 0.000 2.170 397 Q HA -0.093 4.251 4.340 0.006 0.000 0.203 397 Q C 2.097 178.127 176.000 0.051 0.000 0.976 397 Q CA 2.213 58.050 55.803 0.056 0.000 0.858 397 Q CB -0.844 27.936 28.738 0.070 0.000 0.907 397 Q HN 0.545 nan 8.270 nan 0.000 0.433 398 G N -0.020 108.823 108.800 0.071 0.000 2.418 398 G HA2 -0.212 3.752 3.960 0.006 0.000 0.217 398 G HA3 -0.212 3.752 3.960 0.006 0.000 0.217 398 G C 1.501 176.415 174.900 0.024 0.000 1.158 398 G CA 0.883 46.030 45.100 0.079 0.000 0.771 398 G HN 0.543 nan 8.290 nan 0.000 0.545 399 A N 0.808 123.659 122.820 0.051 0.000 1.902 399 A HA -0.038 4.286 4.320 0.006 0.000 0.217 399 A C 2.198 179.755 177.584 -0.045 0.000 1.181 399 A CA 2.247 54.313 52.037 0.049 0.000 0.623 399 A CB -0.429 18.713 19.000 0.237 0.000 0.818 399 A HN 0.426 nan 8.150 nan 0.000 0.443 400 K N -0.152 120.231 120.400 -0.028 0.000 2.002 400 K HA -0.097 4.227 4.320 0.006 0.000 0.209 400 K C 1.757 178.276 176.600 -0.134 0.000 1.048 400 K CA 1.751 57.996 56.287 -0.070 0.000 0.930 400 K CB -0.403 32.076 32.500 -0.036 0.000 0.714 400 K HN 0.462 nan 8.250 nan 0.000 0.438 401 I N 1.044 121.545 120.570 -0.116 0.000 2.163 401 I HA -0.331 3.842 4.170 0.006 0.000 0.243 401 I C 2.224 178.147 176.117 -0.323 0.000 1.085 401 I CA 1.316 62.521 61.300 -0.157 0.000 1.347 401 I CB -0.295 37.658 38.000 -0.078 0.000 1.044 401 I HN 0.191 nan 8.210 nan 0.000 0.408 402 L N 0.157 121.138 121.223 -0.402 0.000 2.017 402 L HA -0.242 4.102 4.340 0.006 0.000 0.208 402 L C 2.330 178.483 176.870 -1.196 0.000 1.073 402 L CA 1.546 55.872 54.840 -0.856 0.000 0.745 402 L CB -0.741 40.861 42.059 -0.761 0.000 0.894 402 L HN 0.285 nan 8.230 nan 0.000 0.432 403 N N 0.231 118.551 118.700 -0.633 0.000 2.149 403 N HA -0.150 4.594 4.740 0.006 0.000 0.188 403 N C 1.786 177.088 175.510 -0.346 0.000 1.019 403 N CA 1.395 54.231 53.050 -0.356 0.000 0.857 403 N CB -0.289 38.127 38.487 -0.119 0.000 0.997 403 N HN 0.298 nan 8.380 nan 0.000 0.426 404 G N -0.248 108.339 108.800 -0.355 0.000 2.421 404 G HA2 -0.200 3.764 3.960 0.006 0.000 0.216 404 G HA3 -0.200 3.764 3.960 0.006 0.000 0.216 404 G C 1.580 176.210 174.900 -0.451 0.000 1.171 404 G CA 1.053 45.972 45.100 -0.300 0.000 0.775 404 G HN 0.458 nan 8.290 nan 0.000 0.543 405 A N 0.680 123.072 122.820 -0.713 0.000 1.883 405 A HA 0.073 4.396 4.320 0.006 0.000 0.217 405 A C 2.175 178.957 177.584 -1.335 0.000 1.186 405 A CA 1.691 53.043 52.037 -1.142 0.000 0.624 405 A CB -0.621 17.537 19.000 -1.403 0.000 0.822 405 A HN 0.246 nan 8.150 nan 0.000 0.444 406 F N 0.213 119.567 119.950 -0.994 0.000 2.065 406 F HA -0.198 4.333 4.527 0.006 0.000 0.298 406 F C 2.508 178.168 175.800 -0.232 0.000 1.112 406 F CA 1.436 59.047 58.000 -0.648 0.000 1.212 406 F CB -1.157 37.595 39.000 -0.414 0.000 0.975 406 F HN 0.178 nan 8.300 nan 0.000 0.476 407 R N -0.276 120.209 120.500 -0.025 0.000 2.096 407 R HA -0.197 4.146 4.340 0.006 0.000 0.240 407 R C 2.501 178.794 176.300 -0.012 0.000 1.139 407 R CA 1.728 57.834 56.100 0.009 0.000 0.952 407 R CB -1.055 29.222 30.300 -0.038 0.000 0.854 407 R HN 0.239 nan 8.270 nan 0.000 0.436 408 S N -0.190 115.421 115.700 -0.150 0.000 2.370 408 S HA -0.140 4.334 4.470 0.006 0.000 0.226 408 S C 1.378 176.001 174.600 0.037 0.000 1.033 408 S CA 1.032 59.170 58.200 -0.103 0.000 1.011 408 S CB -0.127 62.941 63.200 -0.220 0.000 0.852 408 S HN 0.450 nan 8.310 nan 0.000 0.457 409 W N 1.654 122.914 121.300 -0.067 0.000 2.770 409 W HA 0.248 4.912 4.660 0.006 0.000 0.256 409 W C 2.025 178.607 176.519 0.105 0.000 1.291 409 W CA 0.999 58.214 57.345 -0.216 0.000 1.396 409 W CB -1.578 27.771 29.460 -0.185 0.000 1.114 409 W HN 0.492 nan 8.180 nan 0.000 0.637 410 T N -1.973 112.798 114.554 0.362 0.000 3.223 410 T HA 0.510 4.864 4.350 0.006 0.000 0.259 410 T C 0.258 175.080 174.700 0.203 0.000 1.015 410 T CA 0.245 62.527 62.100 0.303 0.000 0.908 410 T CB -0.400 68.652 68.868 0.306 0.000 1.054 410 T HN -0.045 nan 8.240 nan 0.000 0.567 411 K N -0.115 120.403 120.400 0.198 0.000 2.656 411 K HA 0.768 5.091 4.320 0.006 0.000 0.253 411 K C 0.417 177.127 176.600 0.184 0.000 1.002 411 K CA -0.296 56.084 56.287 0.154 0.000 0.880 411 K CB 0.253 32.818 32.500 0.108 0.000 1.232 411 K HN 0.182 nan 8.250 nan 0.000 0.456 412 K N 0.291 120.803 120.400 0.186 0.000 2.365 412 K HA 0.170 4.494 4.320 0.006 0.000 0.197 412 K C 2.357 179.039 176.600 0.138 0.000 1.042 412 K CA 1.913 58.319 56.287 0.198 0.000 0.987 412 K CB -0.604 32.004 32.500 0.180 0.000 0.779 412 K HN 1.160 nan 8.250 nan 0.000 0.484 413 Q N -0.168 119.695 119.800 0.104 0.000 2.364 413 Q HA 0.544 4.888 4.340 0.006 0.000 0.207 413 Q C 1.333 177.390 176.000 0.095 0.000 0.970 413 Q CA 1.342 57.204 55.803 0.098 0.000 0.888 413 Q CB -0.459 28.322 28.738 0.071 0.000 0.951 413 Q HN 1.105 nan 8.270 nan 0.000 0.469 417 E N 0.380 120.578 120.200 -0.004 0.000 2.463 417 E HA -0.162 4.192 4.350 0.006 0.000 0.201 417 E C 1.412 177.923 176.600 -0.147 0.000 1.045 417 E CA 1.629 57.974 56.400 -0.092 0.000 0.872 417 E CB -1.068 28.541 29.700 -0.151 0.000 0.797 417 E HN 0.665 nan 8.360 nan 0.000 0.538 418 H N -1.073 118.035 119.070 0.065 0.000 2.525 418 H HA 0.108 4.667 4.556 0.006 0.000 0.275 418 H C 1.940 177.306 175.328 0.063 0.000 0.984 418 H CA 1.006 57.090 56.048 0.060 0.000 1.264 418 H CB 0.324 30.177 29.762 0.153 0.000 1.432 418 H HN 0.632 nan 8.280 nan 0.000 0.549 419 E N 1.139 121.429 120.200 0.150 0.000 2.267 419 E HA -0.193 4.161 4.350 0.006 0.000 0.197 419 E C 1.394 177.985 176.600 -0.015 0.000 0.998 419 E CA 0.989 57.414 56.400 0.043 0.000 0.830 419 E CB 0.127 29.841 29.700 0.023 0.000 0.751 419 E HN 0.254 nan 8.360 nan 0.000 0.491 420 D N 0.164 120.568 120.400 0.006 0.000 2.310 420 D HA -0.108 4.536 4.640 0.006 0.000 0.212 420 D C 1.002 177.297 176.300 -0.008 0.000 0.965 420 D CA 0.830 54.825 54.000 -0.008 0.000 0.879 420 D CB 0.191 40.991 40.800 0.000 0.000 0.921 420 D HN 0.250 nan 8.370 nan 0.000 0.510 421 E N -0.738 119.467 120.200 0.007 0.000 2.481 421 E HA 0.091 4.445 4.350 0.006 0.000 0.198 421 E C -0.034 176.498 176.600 -0.114 0.000 1.027 421 E CA -0.378 56.031 56.400 0.015 0.000 0.900 421 E CB 0.713 30.464 29.700 0.085 0.000 0.993 421 E HN 0.208 nan 8.360 nan 0.000 0.482 422 L N 2.362 123.430 121.223 -0.259 0.000 2.331 422 L HA 0.249 4.593 4.340 0.006 0.000 0.278 422 L C -2.518 173.969 176.870 -0.640 0.000 1.106 422 L CA -1.777 52.663 54.840 -0.667 0.000 0.824 422 L CB 0.488 42.140 42.059 -0.680 0.000 1.142 422 L HN -0.230 nan 8.230 nan 0.000 0.443 423 P HA 0.122 nan 4.420 nan 0.000 0.274 423 P C -1.285 175.780 177.300 -0.392 0.000 1.237 423 P CA -0.514 62.151 63.100 -0.725 0.000 0.793 423 P CB 0.341 31.326 31.700 -1.191 0.000 0.977 424 E N 2.381 122.436 120.200 -0.241 0.000 2.481 424 E HA -0.161 4.193 4.350 0.006 0.000 0.263 424 E C -0.227 176.309 176.600 -0.106 0.000 0.992 424 E CA 0.282 56.518 56.400 -0.275 0.000 0.938 424 E CB -0.524 28.913 29.700 -0.439 0.000 0.933 424 E HN 0.645 nan 8.360 nan 0.000 0.453 425 H N -0.706 118.385 119.070 0.036 0.000 3.237 425 H HA -0.182 4.378 4.556 0.006 0.000 0.231 425 H C -0.626 174.713 175.328 0.019 0.000 1.148 425 H CA 0.475 56.539 56.048 0.026 0.000 1.155 425 H CB -1.810 27.969 29.762 0.028 0.000 1.210 425 H HN 0.464 nan 8.280 nan 0.000 0.317 426 F N 1.476 121.344 119.950 -0.136 0.000 2.384 426 F HA 0.271 4.802 4.527 0.006 0.000 0.338 426 F C 0.783 176.447 175.800 -0.226 0.000 1.103 426 F CA -0.175 57.681 58.000 -0.240 0.000 1.157 426 F CB 0.849 39.567 39.000 -0.470 0.000 1.167 426 F HN -0.092 nan 8.300 nan 0.000 0.529 427 K N 5.388 125.704 120.400 -0.140 0.000 2.540 427 K HA 0.219 4.542 4.320 0.006 0.000 0.218 427 K C -2.218 174.316 176.600 -0.110 0.000 1.017 427 K CA -1.521 54.700 56.287 -0.110 0.000 1.029 427 K CB 1.428 33.869 32.500 -0.098 0.000 1.348 427 K HN 0.273 nan 8.250 nan 0.000 0.508 428 P HA -0.240 nan 4.420 nan 0.000 0.214 428 P C 1.511 178.842 177.300 0.051 0.000 1.163 428 P CA 1.397 64.449 63.100 -0.080 0.000 0.883 428 P CB 0.238 31.864 31.700 -0.123 0.000 0.788 429 S N -0.991 114.729 115.700 0.034 0.000 2.399 429 S HA -0.231 4.243 4.470 0.006 0.000 0.231 429 S C 2.212 176.826 174.600 0.023 0.000 1.022 429 S CA 1.290 59.519 58.200 0.047 0.000 0.983 429 S CB -1.104 62.115 63.200 0.033 0.000 0.803 429 S HN 0.036 nan 8.310 nan 0.000 0.480 430 Q N 0.994 120.789 119.800 -0.009 0.000 2.083 430 Q HA 0.125 4.469 4.340 0.006 0.000 0.198 430 Q C 2.040 178.023 176.000 -0.028 0.000 0.969 430 Q CA 1.245 57.032 55.803 -0.028 0.000 0.838 430 Q CB -0.702 28.004 28.738 -0.053 0.000 0.900 430 Q HN 0.543 nan 8.270 nan 0.000 0.436 431 L N -0.069 121.135 121.223 -0.032 0.000 2.042 431 L HA -0.103 4.240 4.340 0.006 0.000 0.210 431 L C 1.945 178.848 176.870 0.054 0.000 1.076 431 L CA 1.711 56.542 54.840 -0.015 0.000 0.749 431 L CB -0.484 41.561 42.059 -0.024 0.000 0.893 431 L HN 0.366 nan 8.230 nan 0.000 0.432 432 I N -0.016 120.614 120.570 0.101 0.000 2.226 432 I HA -0.302 3.871 4.170 0.006 0.000 0.245 432 I C 2.884 179.028 176.117 0.046 0.000 1.100 432 I CA 1.782 63.157 61.300 0.125 0.000 1.374 432 I CB -0.768 37.322 38.000 0.150 0.000 1.057 432 I HN 0.349 nan 8.210 nan 0.000 0.413 433 K N 0.104 120.515 120.400 0.019 0.000 2.057 433 K HA -0.182 4.141 4.320 0.006 0.000 0.206 433 K C 1.674 178.253 176.600 -0.036 0.000 1.050 433 K CA 1.939 58.219 56.287 -0.011 0.000 0.935 433 K CB -0.949 31.544 32.500 -0.013 0.000 0.715 433 K HN 0.318 nan 8.250 nan 0.000 0.439 434 D N 0.445 120.823 120.400 -0.036 0.000 2.149 434 D HA -0.025 4.619 4.640 0.006 0.000 0.201 434 D C 1.950 178.192 176.300 -0.097 0.000 0.972 434 D CA 0.751 54.715 54.000 -0.059 0.000 0.835 434 D CB -0.031 40.740 40.800 -0.048 0.000 0.966 434 D HN 0.366 nan 8.370 nan 0.000 0.476 435 L N 0.685 121.864 121.223 -0.073 0.000 2.027 435 L HA -0.122 4.222 4.340 0.006 0.000 0.206 435 L C 2.486 179.232 176.870 -0.207 0.000 1.074 435 L CA 1.139 55.900 54.840 -0.131 0.000 0.745 435 L CB -0.389 41.669 42.059 -0.000 0.000 0.898 435 L HN -0.013 nan 8.230 nan 0.000 0.433 436 A N 0.345 123.095 122.820 -0.117 0.000 1.972 436 A HA -0.236 4.088 4.320 0.006 0.000 0.219 436 A C 2.593 180.093 177.584 -0.139 0.000 1.169 436 A CA 2.248 54.215 52.037 -0.116 0.000 0.635 436 A CB -0.666 18.294 19.000 -0.066 0.000 0.810 436 A HN 0.377 nan 8.150 nan 0.000 0.446 437 K N -0.153 120.167 120.400 -0.133 0.000 2.002 437 K HA -0.151 4.172 4.320 0.006 0.000 0.209 437 K C 1.811 178.304 176.600 -0.179 0.000 1.048 437 K CA 1.824 58.035 56.287 -0.125 0.000 0.930 437 K CB -0.784 31.656 32.500 -0.099 0.000 0.714 437 K HN 0.503 nan 8.250 nan 0.000 0.438 438 E N 0.419 120.441 120.200 -0.296 0.000 2.077 438 E HA -0.089 4.265 4.350 0.006 0.000 0.193 438 E C 2.081 178.323 176.600 -0.596 0.000 0.989 438 E CA 1.248 57.355 56.400 -0.488 0.000 0.800 438 E CB -0.376 28.758 29.700 -0.945 0.000 0.746 438 E HN 0.660 nan 8.360 nan 0.000 0.452 439 I N 0.837 121.059 120.570 -0.581 0.000 2.163 439 I HA -0.311 3.863 4.170 0.006 0.000 0.243 439 I C 2.646 178.688 176.117 -0.126 0.000 1.085 439 I CA 1.363 62.473 61.300 -0.315 0.000 1.347 439 I CB -0.259 37.619 38.000 -0.203 0.000 1.044 439 I HN 0.042 nan 8.210 nan 0.000 0.408 440 R N 1.758 122.191 120.500 -0.113 0.000 2.091 440 R HA -0.156 4.188 4.340 0.006 0.000 0.238 440 R C 2.092 178.378 176.300 -0.023 0.000 1.136 440 R CA 1.756 57.822 56.100 -0.055 0.000 0.959 440 R CB -0.879 29.388 30.300 -0.056 0.000 0.856 440 R HN 0.293 nan 8.270 nan 0.000 0.437 441 L N 0.691 121.902 121.223 -0.019 0.000 2.042 441 L HA -0.187 4.157 4.340 0.006 0.000 0.210 441 L C 2.630 179.554 176.870 0.091 0.000 1.076 441 L CA 1.836 56.702 54.840 0.044 0.000 0.749 441 L CB -0.722 41.390 42.059 0.088 0.000 0.893 441 L HN 0.472 nan 8.230 nan 0.000 0.432 442 S N -0.118 115.645 115.700 0.106 0.000 2.402 442 S HA -0.141 4.332 4.470 0.006 0.000 0.229 442 S C 1.574 176.223 174.600 0.083 0.000 1.021 442 S CA 0.993 59.276 58.200 0.137 0.000 0.974 442 S CB -0.681 62.670 63.200 0.252 0.000 0.800 442 S HN 0.458 nan 8.310 nan 0.000 0.484 443 E N 1.305 121.537 120.200 0.054 0.000 2.705 443 E HA 0.513 4.867 4.350 0.006 0.000 0.272 443 E C 0.152 176.768 176.600 0.027 0.000 1.528 443 E CA 0.525 56.945 56.400 0.035 0.000 1.750 443 E CB -1.922 27.790 29.700 0.018 0.000 1.439 443 E HN 1.065 nan 8.360 nan 0.000 0.449 444 N N 0.000 118.721 118.700 0.036 0.000 1.763 444 N HA 0.000 4.744 4.740 0.006 0.000 0.220 444 N CA 0.000 53.068 53.050 0.029 0.000 0.885 444 N CB 0.000 38.501 38.487 0.023 0.000 1.341 444 N HN 0.000 nan 8.380 nan 0.000 0.667