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 2zbu_1_B DATA FIRST_RESID 2 DATA SEQUENCE IGFLTDWGLK SHYVGVAKAV IKRINPSAEI IDITHEVEPF NVRKASHVLY DATA SEQUENCE RASLDFPPST VFLVVVDYGV GTSRKAIVXK TKNDQYFVAP DNGVLTVVAE DATA SEQUENCE EYGVAEIREI ENRELFYKKN PSFTFHGRDI FAPVAAHLDX GLPLERVGDR DATA SEQUENCE LLSYEVLKXR KPVVENEKVI GEVAIVDTFG NVSTNIPFDL FLKLSVDFDD DATA SEQUENCE VVRVRVGRKE FKAAVAKAFG DVDTGELLVH PDSAGFLEIA VNLGDASQVL DATA SEQUENCE SVKEGDEIEI CR 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.946 176.117 -0.284 0.000 1.063 2 I CA 0.000 61.131 61.300 -0.281 0.000 1.566 2 I CB 0.000 37.871 38.000 -0.216 0.000 1.214 3 G N 5.368 113.826 108.800 -0.570 0.000 2.356 3 G HA2 0.500 4.459 3.960 -0.002 0.000 0.312 3 G HA3 0.500 4.459 3.960 -0.002 0.000 0.312 3 G C -1.122 173.812 174.900 0.057 0.000 1.096 3 G CA -0.237 44.634 45.100 -0.380 0.000 0.950 3 G HN 0.489 nan 8.290 nan 0.000 0.428 4 F N 3.664 123.573 119.950 -0.069 0.000 2.410 4 F HA 0.648 5.174 4.527 -0.001 0.000 0.349 4 F C -0.413 175.242 175.800 -0.242 0.000 1.117 4 F CA -1.141 56.803 58.000 -0.094 0.000 1.104 4 F CB 1.307 40.308 39.000 0.002 0.000 1.122 4 F HN 0.177 nan 8.300 nan 0.000 0.483 5 L N 6.721 127.906 121.223 -0.063 0.000 2.476 5 L HA 0.514 4.853 4.340 -0.002 0.000 0.269 5 L C -1.012 175.584 176.870 -0.457 0.000 0.965 5 L CA -0.066 54.554 54.840 -0.367 0.000 0.845 5 L CB 2.178 44.149 42.059 -0.148 0.000 1.259 5 L HN 0.766 nan 8.230 nan 0.000 0.403 6 T N -0.929 113.265 114.554 -0.601 0.000 2.754 6 T HA 0.419 4.767 4.350 -0.002 0.000 0.296 6 T C -0.683 173.843 174.700 -0.289 0.000 1.205 6 T CA -0.261 61.482 62.100 -0.594 0.000 1.009 6 T CB 1.714 69.683 68.868 -1.498 0.000 1.368 6 T HN 0.586 nan 8.240 nan 0.000 0.509 7 D N -1.139 119.193 120.400 -0.113 0.000 2.538 7 D HA 0.140 4.779 4.640 -0.002 0.000 0.231 7 D C 0.343 176.775 176.300 0.219 0.000 1.229 7 D CA -0.448 53.574 54.000 0.036 0.000 0.828 7 D CB -0.251 40.572 40.800 0.040 0.000 1.035 7 D HN 0.532 nan 8.370 nan 0.000 0.495 8 W N 2.238 123.550 121.300 0.020 0.000 2.476 8 W HA 0.386 5.044 4.660 -0.003 0.000 0.281 8 W C 1.418 177.955 176.519 0.031 0.000 1.230 8 W CA 0.899 58.275 57.345 0.053 0.000 1.287 8 W CB -0.823 28.685 29.460 0.080 0.000 1.108 8 W HN 0.298 nan 8.180 nan 0.000 0.567 9 G N -0.192 108.736 108.800 0.213 0.000 2.690 9 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.686 9 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.686 9 G C -0.231 174.702 174.900 0.055 0.000 1.277 9 G CA -0.449 44.709 45.100 0.098 0.000 0.799 9 G HN 0.123 nan 8.290 nan 0.000 0.613 10 L N 0.141 121.373 121.223 0.014 0.000 2.667 10 L HA 0.281 4.620 4.340 -0.002 0.000 0.232 10 L C 2.515 179.369 176.870 -0.026 0.000 1.138 10 L CA 0.563 55.393 54.840 -0.017 0.000 0.921 10 L CB 0.096 42.155 42.059 -0.000 0.000 1.180 10 L HN 0.710 nan 8.230 nan 0.000 0.487 11 K N -0.032 120.348 120.400 -0.034 0.000 2.137 11 K HA 0.057 4.376 4.320 -0.002 0.000 0.202 11 K C 0.964 177.510 176.600 -0.090 0.000 1.052 11 K CA 0.318 56.576 56.287 -0.049 0.000 0.961 11 K CB 0.398 32.872 32.500 -0.044 0.000 0.741 11 K HN 0.128 nan 8.250 nan 0.000 0.452 12 S N 0.530 116.131 115.700 -0.166 0.000 2.645 12 S HA 0.023 4.492 4.470 -0.002 0.000 0.266 12 S C 0.631 175.062 174.600 -0.283 0.000 1.258 12 S CA -0.646 57.333 58.200 -0.369 0.000 0.990 12 S CB 0.775 63.448 63.200 -0.878 0.000 0.967 12 S HN 0.481 nan 8.310 nan 0.000 0.556 13 H N 0.284 119.127 119.070 -0.378 0.000 2.539 13 H HA 0.081 4.636 4.556 -0.003 0.000 0.267 13 H C 0.625 175.960 175.328 0.012 0.000 0.982 13 H CA 0.295 56.260 56.048 -0.139 0.000 1.146 13 H CB -0.452 29.256 29.762 -0.091 0.000 1.382 13 H HN 0.584 nan 8.280 nan 0.000 0.577 14 Y N 1.759 121.819 120.300 -0.400 0.000 2.097 14 Y HA -0.196 4.352 4.550 -0.003 0.000 0.282 14 Y C 2.877 178.931 175.900 0.258 0.000 1.152 14 Y CA 0.918 58.849 58.100 -0.281 0.000 1.136 14 Y CB -1.018 37.091 38.460 -0.586 0.000 0.975 14 Y HN 0.073 nan 8.280 nan 0.000 0.498 15 V N -0.104 120.087 119.914 0.462 0.000 2.287 15 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 15 V C 2.613 178.900 176.094 0.320 0.000 1.053 15 V CA 1.961 64.482 62.300 0.368 0.000 1.027 15 V CB -1.519 30.191 31.823 -0.188 0.000 0.646 15 V HN 0.552 nan 8.190 nan 0.000 0.447 16 G N 0.707 109.628 108.800 0.200 0.000 2.491 16 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 16 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 16 G C 1.784 176.795 174.900 0.185 0.000 1.180 16 G CA 1.944 47.145 45.100 0.169 0.000 0.774 16 G HN 0.588 nan 8.290 nan 0.000 0.562 17 V N -0.342 119.708 119.914 0.225 0.000 2.287 17 V HA -0.047 4.072 4.120 -0.002 0.000 0.248 17 V C 3.020 179.175 176.094 0.101 0.000 1.053 17 V CA 2.188 64.595 62.300 0.178 0.000 1.027 17 V CB -1.399 30.584 31.823 0.268 0.000 0.646 17 V HN 0.471 nan 8.190 nan 0.000 0.447 18 A N 0.687 123.645 122.820 0.230 0.000 1.908 18 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 18 A C 2.340 179.956 177.584 0.053 0.000 1.181 18 A CA 2.433 54.575 52.037 0.176 0.000 0.627 18 A CB -0.667 18.706 19.000 0.622 0.000 0.818 18 A HN 0.650 nan 8.150 nan 0.000 0.445 19 K N -0.456 120.030 120.400 0.144 0.000 2.097 19 K HA -0.044 4.275 4.320 -0.002 0.000 0.206 19 K C 2.346 178.937 176.600 -0.015 0.000 1.049 19 K CA 0.988 57.309 56.287 0.057 0.000 0.933 19 K CB -0.343 32.236 32.500 0.131 0.000 0.717 19 K HN 0.459 nan 8.250 nan 0.000 0.442 20 A N 1.240 124.056 122.820 -0.007 0.000 1.865 20 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 20 A C 2.399 179.913 177.584 -0.117 0.000 1.191 20 A CA 1.745 53.758 52.037 -0.040 0.000 0.623 20 A CB -0.900 18.089 19.000 -0.018 0.000 0.826 20 A HN 0.068 nan 8.150 nan 0.000 0.444 21 V N 0.408 120.185 119.914 -0.229 0.000 2.282 21 V HA -0.336 3.783 4.120 -0.002 0.000 0.249 21 V C 2.453 178.408 176.094 -0.233 0.000 1.057 21 V CA 2.278 64.354 62.300 -0.374 0.000 1.032 21 V CB -0.818 30.619 31.823 -0.643 0.000 0.645 21 V HN 0.587 nan 8.190 nan 0.000 0.447 22 I N -0.574 119.877 120.570 -0.199 0.000 2.163 22 I HA -0.226 3.943 4.170 -0.002 0.000 0.243 22 I C 2.603 178.640 176.117 -0.134 0.000 1.085 22 I CA 1.419 62.611 61.300 -0.180 0.000 1.347 22 I CB -0.491 37.397 38.000 -0.186 0.000 1.044 22 I HN 0.239 nan 8.210 nan 0.000 0.408 23 K N 0.927 121.269 120.400 -0.096 0.000 2.147 23 K HA -0.106 4.213 4.320 -0.002 0.000 0.205 23 K C 2.133 178.700 176.600 -0.056 0.000 1.049 23 K CA 1.193 57.442 56.287 -0.062 0.000 0.936 23 K CB -0.320 32.159 32.500 -0.035 0.000 0.722 23 K HN 0.413 nan 8.250 nan 0.000 0.446 24 R N 0.345 120.807 120.500 -0.063 0.000 2.066 24 R HA 0.034 4.373 4.340 -0.002 0.000 0.232 24 R C 2.500 178.776 176.300 -0.040 0.000 1.131 24 R CA 1.079 57.158 56.100 -0.034 0.000 0.955 24 R CB -0.363 29.927 30.300 -0.017 0.000 0.851 24 R HN 0.129 nan 8.270 nan 0.000 0.432 25 I N 0.535 121.055 120.570 -0.085 0.000 2.202 25 I HA -0.200 3.969 4.170 -0.002 0.000 0.242 25 I C 0.635 176.695 176.117 -0.096 0.000 1.091 25 I CA 0.961 62.189 61.300 -0.120 0.000 1.368 25 I CB -0.111 37.721 38.000 -0.280 0.000 1.058 25 I HN 0.127 nan 8.210 nan 0.000 0.410 26 N N 0.301 118.941 118.700 -0.099 0.000 2.690 26 N HA 0.216 4.955 4.740 -0.002 0.000 0.255 26 N C -2.211 173.267 175.510 -0.054 0.000 1.195 26 N CA -1.886 51.122 53.050 -0.070 0.000 0.790 26 N CB 1.175 39.612 38.487 -0.083 0.000 1.216 26 N HN -0.216 nan 8.380 nan 0.000 0.528 27 P HA -0.074 nan 4.420 nan 0.000 0.226 27 P C 0.634 177.921 177.300 -0.022 0.000 1.146 27 P CA 0.891 63.976 63.100 -0.025 0.000 0.773 27 P CB 0.413 32.104 31.700 -0.015 0.000 0.772 28 S N -1.722 113.962 115.700 -0.026 0.000 2.524 28 S HA 0.329 4.798 4.470 -0.002 0.000 0.215 28 S C 0.866 175.450 174.600 -0.028 0.000 0.986 28 S CA -0.309 57.878 58.200 -0.022 0.000 0.911 28 S CB -0.570 62.618 63.200 -0.019 0.000 0.805 28 S HN 0.058 nan 8.310 nan 0.000 0.501 29 A N 1.585 124.380 122.820 -0.041 0.000 2.540 29 A HA 0.315 4.633 4.320 -0.002 0.000 0.239 29 A C 0.056 177.619 177.584 -0.035 0.000 1.061 29 A CA 0.087 52.093 52.037 -0.052 0.000 0.758 29 A CB 0.012 18.964 19.000 -0.079 0.000 0.991 29 A HN 0.447 nan 8.150 nan 0.000 0.502 30 E N 2.243 122.424 120.200 -0.031 0.000 2.063 30 E HA 0.461 4.810 4.350 -0.002 0.000 0.265 30 E C -0.947 175.655 176.600 0.003 0.000 0.919 30 E CA -0.099 56.298 56.400 -0.005 0.000 0.756 30 E CB 0.147 29.849 29.700 0.003 0.000 1.120 30 E HN 0.480 nan 8.360 nan 0.000 0.414 31 I N 5.318 125.900 120.570 0.019 0.000 2.312 31 I HA 0.253 4.421 4.170 -0.002 0.000 0.291 31 I C -0.404 175.787 176.117 0.123 0.000 1.031 31 I CA -0.724 60.605 61.300 0.048 0.000 1.293 31 I CB 0.574 38.607 38.000 0.055 0.000 1.403 31 I HN 0.421 nan 8.210 nan 0.000 0.484 32 I N 5.918 126.587 120.570 0.165 0.000 2.354 32 I HA 0.186 4.355 4.170 -0.002 0.000 0.286 32 I C -0.141 176.132 176.117 0.260 0.000 1.007 32 I CA -0.465 60.971 61.300 0.227 0.000 1.167 32 I CB 0.902 39.102 38.000 0.334 0.000 1.320 32 I HN 0.384 nan 8.210 nan 0.000 0.458 33 D N 7.092 127.622 120.400 0.217 0.000 2.358 33 D HA 0.172 4.811 4.640 -0.002 0.000 0.258 33 D C 1.409 177.746 176.300 0.061 0.000 1.223 33 D CA 0.247 54.322 54.000 0.125 0.000 0.886 33 D CB 1.527 42.416 40.800 0.148 0.000 1.120 33 D HN 0.418 nan 8.370 nan 0.000 0.482 34 I N 0.884 121.455 120.570 0.002 0.000 2.277 34 I HA -0.124 4.045 4.170 -0.002 0.000 0.243 34 I C 1.259 177.328 176.117 -0.080 0.000 1.094 34 I CA 0.952 62.285 61.300 0.056 0.000 1.393 34 I CB 0.305 38.350 38.000 0.076 0.000 1.078 34 I HN 0.355 nan 8.210 nan 0.000 0.417 35 T N -1.773 112.606 114.554 -0.292 0.000 3.121 35 T HA 0.153 4.501 4.350 -0.002 0.000 0.377 35 T C -0.737 173.619 174.700 -0.573 0.000 1.820 35 T CA -0.633 61.285 62.100 -0.303 0.000 1.098 35 T CB 0.346 69.125 68.868 -0.149 0.000 1.681 35 T HN 0.179 nan 8.240 nan 0.000 0.492 36 H N 2.038 121.001 119.070 -0.178 0.000 2.916 36 H HA 0.321 4.875 4.556 -0.004 0.000 0.262 36 H C 0.228 175.475 175.328 -0.134 0.000 1.178 36 H CA -0.028 55.876 56.048 -0.239 0.000 1.090 36 H CB 0.910 30.522 29.762 -0.250 0.000 1.657 36 H HN 0.619 nan 8.280 nan 0.000 0.601 37 E N 1.421 121.600 120.200 -0.035 0.000 2.511 37 E HA 0.183 4.532 4.350 -0.002 0.000 0.214 37 E C -0.162 176.407 176.600 -0.051 0.000 1.062 37 E CA -0.178 56.204 56.400 -0.030 0.000 1.213 37 E CB 1.283 30.965 29.700 -0.030 0.000 1.214 37 E HN -0.023 nan 8.360 nan 0.000 0.441 38 V N 1.927 121.803 119.914 -0.063 0.000 2.686 38 V HA -0.010 4.109 4.120 -0.002 0.000 0.295 38 V C 0.559 176.617 176.094 -0.060 0.000 1.055 38 V CA -0.275 61.990 62.300 -0.058 0.000 1.050 38 V CB 0.934 32.721 31.823 -0.060 0.000 0.984 38 V HN 0.287 nan 8.190 nan 0.000 0.482 39 E N 5.629 125.793 120.200 -0.060 0.000 2.452 39 E HA 0.100 4.448 4.350 -0.002 0.000 0.261 39 E C -2.417 174.093 176.600 -0.151 0.000 0.987 39 E CA -0.975 55.372 56.400 -0.089 0.000 0.926 39 E CB -0.161 29.502 29.700 -0.061 0.000 0.934 39 E HN 0.474 nan 8.360 nan 0.000 0.452 40 P HA -0.138 nan 4.420 nan 0.000 0.259 40 P C -0.640 176.208 177.300 -0.753 0.000 1.163 40 P CA 0.561 63.226 63.100 -0.725 0.000 0.760 40 P CB 0.057 31.126 31.700 -1.052 0.000 0.762 41 F N 0.360 120.387 119.950 0.128 0.000 2.935 41 F HA -0.243 4.283 4.527 -0.002 0.000 0.317 41 F C 0.713 176.604 175.800 0.152 0.000 0.699 41 F CA 0.142 58.255 58.000 0.187 0.000 1.127 41 F CB -2.533 36.515 39.000 0.080 0.000 1.491 41 F HN 0.315 nan 8.300 nan 0.000 0.337 42 N N 1.848 120.649 118.700 0.168 0.000 2.895 42 N HA 0.289 5.027 4.740 -0.002 0.000 0.277 42 N C 1.300 176.879 175.510 0.115 0.000 1.185 42 N CA 0.619 53.742 53.050 0.122 0.000 1.106 42 N CB 0.556 39.072 38.487 0.048 0.000 1.422 42 N HN 0.293 nan 8.380 nan 0.000 0.521 43 V N 1.648 121.660 119.914 0.163 0.000 2.626 43 V HA -0.127 3.992 4.120 -0.002 0.000 0.252 43 V C 2.362 178.487 176.094 0.052 0.000 1.067 43 V CA 1.344 63.708 62.300 0.106 0.000 1.081 43 V CB -0.566 31.338 31.823 0.135 0.000 0.686 43 V HN 0.478 nan 8.190 nan 0.000 0.468 44 R N 1.093 121.636 120.500 0.071 0.000 2.073 44 R HA -0.220 4.119 4.340 -0.002 0.000 0.234 44 R C 2.433 178.803 176.300 0.117 0.000 1.134 44 R CA 2.161 58.300 56.100 0.066 0.000 0.952 44 R CB -0.356 29.997 30.300 0.089 0.000 0.850 44 R HN 0.524 nan 8.270 nan 0.000 0.433 45 K N 0.583 121.043 120.400 0.101 0.000 2.057 45 K HA -0.031 4.288 4.320 -0.002 0.000 0.207 45 K C 1.773 178.410 176.600 0.061 0.000 1.049 45 K CA 1.773 58.114 56.287 0.090 0.000 0.931 45 K CB -0.436 32.083 32.500 0.030 0.000 0.714 45 K HN 0.290 nan 8.250 nan 0.000 0.440 46 A N 0.392 123.224 122.820 0.021 0.000 1.902 46 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 46 A C 2.233 179.792 177.584 -0.043 0.000 1.181 46 A CA 2.290 54.315 52.037 -0.019 0.000 0.623 46 A CB -1.140 17.843 19.000 -0.028 0.000 0.818 46 A HN 0.579 nan 8.150 nan 0.000 0.443 47 S N -0.793 114.863 115.700 -0.074 0.000 2.382 47 S HA -0.242 4.226 4.470 -0.002 0.000 0.228 47 S C 1.897 176.390 174.600 -0.179 0.000 1.027 47 S CA 1.433 59.531 58.200 -0.170 0.000 0.991 47 S CB -0.868 62.188 63.200 -0.241 0.000 0.823 47 S HN 0.694 nan 8.310 nan 0.000 0.469 48 H N 0.888 119.925 119.070 -0.055 0.000 2.333 48 H HA 0.109 4.664 4.556 -0.002 0.000 0.302 48 H C 2.502 177.821 175.328 -0.016 0.000 1.075 48 H CA 1.612 57.635 56.048 -0.042 0.000 1.348 48 H CB -0.530 29.173 29.762 -0.097 0.000 1.393 48 H HN 0.315 nan 8.280 nan 0.000 0.509 49 V N 1.625 121.591 119.914 0.088 0.000 2.287 49 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 49 V C 2.745 178.846 176.094 0.011 0.000 1.053 49 V CA 1.529 63.849 62.300 0.032 0.000 1.027 49 V CB -0.795 31.028 31.823 -0.000 0.000 0.646 49 V HN 0.163 nan 8.190 nan 0.000 0.447 50 L N -0.224 120.986 121.223 -0.022 0.000 1.971 50 L HA -0.250 4.089 4.340 -0.002 0.000 0.215 50 L C 2.368 179.203 176.870 -0.059 0.000 1.072 50 L CA 2.560 57.355 54.840 -0.074 0.000 0.758 50 L CB -1.075 40.911 42.059 -0.122 0.000 0.889 50 L HN 0.483 nan 8.230 nan 0.000 0.433 51 Y N 0.761 120.980 120.300 -0.135 0.000 2.081 51 Y HA -0.288 4.262 4.550 -0.001 0.000 0.280 51 Y C 2.676 178.601 175.900 0.042 0.000 1.163 51 Y CA 2.256 60.296 58.100 -0.100 0.000 1.135 51 Y CB -0.507 37.857 38.460 -0.159 0.000 0.970 51 Y HN 0.212 nan 8.280 nan 0.000 0.498 52 R N 0.097 120.446 120.500 -0.251 0.000 2.105 52 R HA -0.147 4.192 4.340 -0.002 0.000 0.239 52 R C 2.469 178.716 176.300 -0.089 0.000 1.135 52 R CA 1.239 57.192 56.100 -0.244 0.000 0.967 52 R CB -0.690 29.603 30.300 -0.011 0.000 0.861 52 R HN 0.483 nan 8.270 nan 0.000 0.442 53 A N 1.244 124.075 122.820 0.019 0.000 1.898 53 A HA -0.135 4.184 4.320 -0.002 0.000 0.214 53 A C 2.282 180.086 177.584 0.367 0.000 1.183 53 A CA 1.428 53.576 52.037 0.184 0.000 0.622 53 A CB -0.480 18.668 19.000 0.247 0.000 0.824 53 A HN 0.408 nan 8.150 nan 0.000 0.444 54 S N 0.683 116.508 115.700 0.208 0.000 2.387 54 S HA -0.190 4.279 4.470 -0.002 0.000 0.230 54 S C 1.831 176.683 174.600 0.419 0.000 1.035 54 S CA 1.575 59.974 58.200 0.330 0.000 1.014 54 S CB -0.978 62.244 63.200 0.035 0.000 0.836 54 S HN 0.460 nan 8.310 nan 0.000 0.466 55 L N 1.222 122.572 121.223 0.211 0.000 2.189 55 L HA -0.136 4.203 4.340 -0.002 0.000 0.214 55 L C 1.438 178.390 176.870 0.136 0.000 1.097 55 L CA 1.529 56.462 54.840 0.155 0.000 0.764 55 L CB -0.645 41.408 42.059 -0.009 0.000 0.900 55 L HN 0.304 nan 8.230 nan 0.000 0.436 56 D N -1.363 119.114 120.400 0.130 0.000 2.340 56 D HA 0.147 4.786 4.640 -0.002 0.000 0.217 56 D C -0.077 176.178 176.300 -0.075 0.000 1.081 56 D CA 0.239 54.242 54.000 0.005 0.000 0.842 56 D CB 0.229 40.986 40.800 -0.073 0.000 0.934 56 D HN 0.032 nan 8.370 nan 0.000 0.511 57 F N 1.909 121.939 119.950 0.134 0.000 2.422 57 F HA 0.342 4.864 4.527 -0.007 0.000 0.333 57 F C -1.719 174.116 175.800 0.058 0.000 1.095 57 F CA -2.280 55.793 58.000 0.120 0.000 1.038 57 F CB 1.435 40.607 39.000 0.287 0.000 1.156 57 F HN -0.230 nan 8.300 nan 0.000 0.483 58 P HA 0.172 nan 4.420 nan 0.000 0.274 58 P C -2.769 174.566 177.300 0.057 0.000 1.237 58 P CA -1.470 61.679 63.100 0.081 0.000 0.793 58 P CB 0.324 32.048 31.700 0.041 0.000 0.977 59 P HA -0.049 nan 4.420 nan 0.000 0.270 59 P C 0.073 177.364 177.300 -0.015 0.000 1.223 59 P CA 0.446 63.530 63.100 -0.026 0.000 0.785 59 P CB 0.100 31.780 31.700 -0.034 0.000 0.923 60 S N -2.420 113.268 115.700 -0.021 0.000 3.018 60 S HA -0.118 4.351 4.470 -0.002 0.000 0.274 60 S C 0.449 175.064 174.600 0.026 0.000 1.300 60 S CA 1.302 59.557 58.200 0.091 0.000 1.179 60 S CB -2.263 60.983 63.200 0.076 0.000 1.427 60 S HN 0.723 nan 8.310 nan 0.000 0.668 61 T N 2.522 117.007 114.554 -0.114 0.000 2.870 61 T HA 0.378 4.727 4.350 -0.002 0.000 0.300 61 T C 0.350 174.745 174.700 -0.507 0.000 0.989 61 T CA 0.026 61.916 62.100 -0.350 0.000 1.139 61 T CB 0.951 69.498 68.868 -0.536 0.000 0.920 61 T HN 0.143 nan 8.240 nan 0.000 0.537 62 V N 5.561 125.189 119.914 -0.476 0.000 2.348 62 V HA 0.326 4.445 4.120 -0.002 0.000 0.270 62 V C -0.342 175.418 176.094 -0.558 0.000 1.037 62 V CA -0.634 61.442 62.300 -0.372 0.000 0.872 62 V CB -0.190 31.502 31.823 -0.217 0.000 1.002 62 V HN 0.699 nan 8.190 nan 0.000 0.464 63 F N 5.296 125.042 119.950 -0.339 0.000 2.411 63 F HA 0.459 4.989 4.527 0.005 0.000 0.355 63 F C 0.040 175.773 175.800 -0.113 0.000 1.117 63 F CA -0.676 57.154 58.000 -0.285 0.000 1.139 63 F CB 1.391 40.192 39.000 -0.333 0.000 1.120 63 F HN 0.306 nan 8.300 nan 0.000 0.493 64 L N 6.142 127.412 121.223 0.079 0.000 2.287 64 L HA 0.506 4.845 4.340 -0.002 0.000 0.280 64 L C -0.972 175.993 176.870 0.159 0.000 1.055 64 L CA -0.388 54.485 54.840 0.055 0.000 0.863 64 L CB 0.389 42.347 42.059 -0.169 0.000 1.245 64 L HN 0.311 nan 8.230 nan 0.000 0.432 65 V N 5.831 125.787 119.914 0.070 0.000 2.333 65 V HA 0.422 4.541 4.120 -0.002 0.000 0.274 65 V C -0.185 175.821 176.094 -0.147 0.000 1.028 65 V CA -0.525 61.770 62.300 -0.008 0.000 0.851 65 V CB 1.380 33.207 31.823 0.007 0.000 1.000 65 V HN 0.415 nan 8.190 nan 0.000 0.456 66 V N 5.786 125.625 119.914 -0.126 0.000 2.380 66 V HA 0.323 4.442 4.120 -0.002 0.000 0.268 66 V C -0.267 175.848 176.094 0.035 0.000 1.008 66 V CA -0.349 61.902 62.300 -0.082 0.000 0.823 66 V CB 1.589 33.520 31.823 0.180 0.000 1.053 66 V HN 0.570 nan 8.190 nan 0.000 0.446 67 V N 2.922 122.849 119.914 0.022 0.000 2.266 67 V HA 0.404 4.523 4.120 -0.002 0.000 0.266 67 V C -0.585 175.566 176.094 0.095 0.000 1.036 67 V CA -0.199 62.166 62.300 0.110 0.000 0.828 67 V CB 1.452 33.314 31.823 0.065 0.000 1.081 67 V HN 0.824 nan 8.190 nan 0.000 0.449 68 D N 2.319 122.813 120.400 0.157 0.000 2.434 68 D HA 0.239 4.878 4.640 -0.002 0.000 0.275 68 D C 0.813 177.148 176.300 0.058 0.000 1.172 68 D CA -0.563 53.459 54.000 0.036 0.000 0.916 68 D CB 0.715 41.592 40.800 0.129 0.000 1.041 68 D HN 0.511 nan 8.370 nan 0.000 0.501 69 Y N 0.802 121.202 120.300 0.166 0.000 2.439 69 Y HA 0.252 4.801 4.550 -0.002 0.000 0.292 69 Y C 1.800 177.712 175.900 0.020 0.000 1.130 69 Y CA 0.625 58.780 58.100 0.091 0.000 1.254 69 Y CB -0.428 38.033 38.460 0.001 0.000 1.000 69 Y HN 0.240 nan 8.280 nan 0.000 0.554 70 G N 1.111 109.746 108.800 -0.275 0.000 2.920 70 G HA2 0.042 4.001 3.960 -0.002 0.000 0.208 70 G HA3 0.042 4.001 3.960 -0.002 0.000 0.208 70 G C 0.170 175.055 174.900 -0.025 0.000 1.159 70 G CA 0.173 45.224 45.100 -0.082 0.000 0.784 70 G HN 0.286 nan 8.290 nan 0.000 0.535 71 V N 0.665 120.563 119.914 -0.026 0.000 2.726 71 V HA 0.316 4.435 4.120 -0.002 0.000 0.304 71 V C 1.614 177.624 176.094 -0.141 0.000 1.115 71 V CA 2.039 64.282 62.300 -0.095 0.000 1.264 71 V CB 0.374 32.136 31.823 -0.101 0.000 0.867 71 V HN 1.225 nan 8.190 nan 0.000 0.498 72 G N 3.439 112.101 108.800 -0.230 0.000 2.199 72 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.254 72 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.254 72 G C 0.388 175.339 174.900 0.085 0.000 0.982 72 G CA 0.994 46.085 45.100 -0.014 0.000 0.632 72 G HN 1.702 nan 8.290 nan 0.000 0.529 73 T N -1.842 112.752 114.554 0.066 0.000 2.888 73 T HA 0.633 4.982 4.350 -0.002 0.000 0.283 73 T C 1.919 176.675 174.700 0.093 0.000 1.013 73 T CA 1.017 63.159 62.100 0.070 0.000 0.938 73 T CB 1.059 69.959 68.868 0.054 0.000 1.298 73 T HN 1.101 nan 8.240 nan 0.000 0.580 74 S N -0.568 115.178 115.700 0.075 0.000 2.507 74 S HA -0.061 4.408 4.470 -0.002 0.000 0.235 74 S C 0.988 175.638 174.600 0.083 0.000 0.988 74 S CA -0.054 58.192 58.200 0.077 0.000 0.944 74 S CB -0.922 62.314 63.200 0.059 0.000 0.762 74 S HN 0.964 nan 8.310 nan 0.000 0.526 75 R N 2.089 122.638 120.500 0.082 0.000 2.678 75 R HA 0.140 4.479 4.340 -0.002 0.000 0.264 75 R C -0.641 175.727 176.300 0.114 0.000 0.995 75 R CA 0.183 56.333 56.100 0.083 0.000 1.098 75 R CB -0.165 30.169 30.300 0.057 0.000 0.949 75 R HN 0.207 nan 8.270 nan 0.000 0.422 76 K N 1.740 122.210 120.400 0.116 0.000 2.174 76 K HA 0.424 4.743 4.320 -0.002 0.000 0.275 76 K C -0.488 176.225 176.600 0.188 0.000 1.015 76 K CA -0.389 55.979 56.287 0.135 0.000 0.933 76 K CB 1.729 34.301 32.500 0.119 0.000 1.025 76 K HN 0.750 nan 8.250 nan 0.000 0.463 77 A N 4.200 127.134 122.820 0.189 0.000 2.260 77 A HA 0.545 4.864 4.320 -0.002 0.000 0.308 77 A C -0.119 177.611 177.584 0.245 0.000 1.254 77 A CA -0.683 51.516 52.037 0.270 0.000 0.874 77 A CB -0.236 18.754 19.000 -0.017 0.000 1.153 77 A HN 0.831 nan 8.150 nan 0.000 0.527 78 I N 0.006 120.767 120.570 0.318 0.000 3.145 78 I HA 0.911 5.079 4.170 -0.002 0.000 0.313 78 I C -1.026 175.239 176.117 0.246 0.000 1.122 78 I CA -1.077 60.361 61.300 0.230 0.000 0.987 78 I CB 2.009 40.115 38.000 0.176 0.000 1.236 78 I HN 0.320 nan 8.210 nan 0.000 0.453 82 T N 0.340 114.932 114.554 0.062 0.000 2.862 82 T HA 0.335 4.683 4.350 -0.002 0.000 0.276 82 T C 1.090 175.799 174.700 0.015 0.000 0.974 82 T CA -0.833 61.332 62.100 0.109 0.000 0.966 82 T CB 1.141 70.178 68.868 0.282 0.000 1.072 82 T HN 0.451 nan 8.240 nan 0.000 0.538 83 K N 1.300 121.737 120.400 0.062 0.000 2.280 83 K HA -0.076 4.242 4.320 -0.002 0.000 0.202 83 K C 1.494 178.077 176.600 -0.028 0.000 1.047 83 K CA 0.892 57.197 56.287 0.030 0.000 0.942 83 K CB -0.491 32.053 32.500 0.074 0.000 0.739 83 K HN 0.789 nan 8.250 nan 0.000 0.457 84 N N 0.593 119.231 118.700 -0.102 0.000 2.322 84 N HA -0.062 4.677 4.740 -0.002 0.000 0.216 84 N C -0.905 174.484 175.510 -0.202 0.000 1.144 84 N CA 0.313 53.251 53.050 -0.188 0.000 0.830 84 N CB 0.044 38.281 38.487 -0.417 0.000 1.034 84 N HN -0.014 nan 8.380 nan 0.000 0.484 85 D N -0.940 119.339 120.400 -0.203 0.000 3.079 85 D HA -0.190 4.449 4.640 -0.002 0.000 0.214 85 D C -0.683 175.330 176.300 -0.479 0.000 1.145 85 D CA 0.999 54.825 54.000 -0.289 0.000 0.958 85 D CB -1.123 39.587 40.800 -0.149 0.000 1.117 85 D HN 0.575 nan 8.370 nan 0.000 0.416 86 Q N -0.519 119.034 119.800 -0.413 0.000 2.227 86 Q HA 0.566 4.905 4.340 -0.002 0.000 0.245 86 Q C -0.554 175.078 176.000 -0.613 0.000 0.926 86 Q CA -0.449 55.110 55.803 -0.407 0.000 0.895 86 Q CB 1.082 29.724 28.738 -0.159 0.000 1.230 86 Q HN 0.243 nan 8.270 nan 0.000 0.450 87 Y N 0.361 120.473 120.300 -0.313 0.000 2.429 87 Y HA 0.470 5.018 4.550 -0.003 0.000 0.342 87 Y C -0.793 174.820 175.900 -0.477 0.000 1.004 87 Y CA -0.765 57.194 58.100 -0.235 0.000 1.075 87 Y CB 1.157 39.539 38.460 -0.130 0.000 1.214 87 Y HN 0.438 nan 8.280 nan 0.000 0.455 88 F N 1.615 121.719 119.950 0.256 0.000 2.496 88 F HA 0.489 5.017 4.527 0.002 0.000 0.341 88 F C -0.808 175.072 175.800 0.134 0.000 1.134 88 F CA -1.099 57.009 58.000 0.179 0.000 0.968 88 F CB 1.346 40.394 39.000 0.080 0.000 1.205 88 F HN 0.064 nan 8.300 nan 0.000 0.436 89 V N 3.778 123.838 119.914 0.243 0.000 2.348 89 V HA 0.862 4.981 4.120 -0.002 0.000 0.270 89 V C 0.097 176.251 176.094 0.101 0.000 1.037 89 V CA -0.219 62.212 62.300 0.217 0.000 0.872 89 V CB 0.458 32.400 31.823 0.197 0.000 1.002 89 V HN 0.915 nan 8.190 nan 0.000 0.464 90 A N 7.320 130.175 122.820 0.059 0.000 2.511 90 A HA 0.904 5.223 4.320 -0.002 0.000 0.293 90 A C -3.206 174.304 177.584 -0.123 0.000 1.098 90 A CA -1.165 50.683 52.037 -0.315 0.000 0.643 90 A CB 1.698 20.608 19.000 -0.151 0.000 1.302 90 A HN 0.496 nan 8.150 nan 0.000 0.446 91 P HA 0.255 nan 4.420 nan 0.000 0.282 91 P C -0.981 176.356 177.300 0.061 0.000 1.249 91 P CA 0.183 63.349 63.100 0.110 0.000 0.806 91 P CB 0.915 32.647 31.700 0.053 0.000 0.984 92 D N 1.922 122.389 120.400 0.111 0.000 2.688 92 D HA 0.011 4.650 4.640 -0.002 0.000 0.228 92 D C 0.556 176.889 176.300 0.055 0.000 1.116 92 D CA -0.041 54.012 54.000 0.089 0.000 1.023 92 D CB -1.065 39.809 40.800 0.124 0.000 1.100 92 D HN 0.215 nan 8.370 nan 0.000 0.487 93 N N 0.779 119.485 118.700 0.010 0.000 2.159 93 N HA 0.189 4.928 4.740 -0.002 0.000 0.217 93 N C 1.261 176.790 175.510 0.031 0.000 1.223 93 N CA 0.099 53.145 53.050 -0.006 0.000 0.896 93 N CB 0.824 39.234 38.487 -0.129 0.000 1.064 93 N HN 0.193 nan 8.380 nan 0.000 0.518 94 G N -0.367 108.448 108.800 0.025 0.000 2.184 94 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.206 94 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.206 94 G C 0.623 175.496 174.900 -0.046 0.000 0.995 94 G CA 0.107 45.219 45.100 0.020 0.000 0.651 94 G HN 0.321 nan 8.290 nan 0.000 0.511 95 V N 0.930 120.805 119.914 -0.064 0.000 2.913 95 V HA 0.158 4.277 4.120 -0.002 0.000 0.260 95 V C 2.183 178.169 176.094 -0.180 0.000 1.098 95 V CA 2.251 64.492 62.300 -0.099 0.000 1.121 95 V CB -0.156 31.617 31.823 -0.084 0.000 0.714 95 V HN 0.487 nan 8.190 nan 0.000 0.487 96 L N -0.634 120.454 121.223 -0.224 0.000 2.611 96 L HA 0.061 4.400 4.340 -0.002 0.000 0.229 96 L C 2.122 178.757 176.870 -0.391 0.000 1.137 96 L CA 0.326 54.940 54.840 -0.378 0.000 0.901 96 L CB -0.575 41.234 42.059 -0.416 0.000 1.098 96 L HN 0.270 nan 8.230 nan 0.000 0.456 97 T N 0.563 114.964 114.554 -0.256 0.000 2.570 97 T HA -0.236 4.112 4.350 -0.002 0.000 0.266 97 T C 2.027 176.570 174.700 -0.262 0.000 1.071 97 T CA 1.995 63.983 62.100 -0.187 0.000 1.172 97 T CB -0.217 68.574 68.868 -0.129 0.000 0.864 97 T HN 0.134 nan 8.240 nan 0.000 0.421 98 V N 2.020 121.733 119.914 -0.336 0.000 2.343 98 V HA -0.176 3.943 4.120 -0.002 0.000 0.247 98 V C 2.833 178.612 176.094 -0.525 0.000 1.051 98 V CA 1.959 64.003 62.300 -0.427 0.000 1.036 98 V CB -1.154 30.397 31.823 -0.454 0.000 0.654 98 V HN 0.568 nan 8.190 nan 0.000 0.451 99 V N -0.671 118.954 119.914 -0.481 0.000 2.427 99 V HA -0.059 4.060 4.120 -0.002 0.000 0.248 99 V C 2.499 178.367 176.094 -0.376 0.000 1.051 99 V CA 1.719 63.719 62.300 -0.499 0.000 1.048 99 V CB -1.396 30.087 31.823 -0.566 0.000 0.666 99 V HN 0.385 nan 8.190 nan 0.000 0.456 100 A N 0.107 122.703 122.820 -0.374 0.000 2.067 100 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 100 A C 2.295 179.805 177.584 -0.122 0.000 1.158 100 A CA 1.836 53.727 52.037 -0.242 0.000 0.661 100 A CB -0.494 18.246 19.000 -0.433 0.000 0.801 100 A HN 0.734 nan 8.150 nan 0.000 0.452 101 E N -0.915 119.170 120.200 -0.192 0.000 2.216 101 E HA -0.070 4.279 4.350 -0.002 0.000 0.192 101 E C 1.585 178.066 176.600 -0.199 0.000 0.973 101 E CA 0.419 56.732 56.400 -0.145 0.000 0.851 101 E CB 0.097 29.705 29.700 -0.152 0.000 0.804 101 E HN 0.474 nan 8.360 nan 0.000 0.477 102 E N -0.324 119.647 120.200 -0.382 0.000 2.122 102 E HA -0.092 4.256 4.350 -0.002 0.000 0.190 102 E C 1.390 177.875 176.600 -0.192 0.000 0.977 102 E CA 0.819 56.963 56.400 -0.426 0.000 0.820 102 E CB 0.055 29.217 29.700 -0.896 0.000 0.770 102 E HN 0.404 nan 8.360 nan 0.000 0.462 103 Y N -0.018 120.274 120.300 -0.014 0.000 2.479 103 Y HA 0.362 4.911 4.550 -0.001 0.000 0.283 103 Y C 1.306 177.219 175.900 0.021 0.000 1.109 103 Y CA 0.410 58.533 58.100 0.038 0.000 1.239 103 Y CB 0.132 38.641 38.460 0.081 0.000 1.108 103 Y HN -0.002 nan 8.280 nan 0.000 0.548 104 G N 0.123 109.006 108.800 0.139 0.000 2.788 104 G HA2 -0.067 3.891 3.960 -0.002 0.000 0.686 104 G HA3 -0.067 3.891 3.960 -0.002 0.000 0.686 104 G C -1.193 173.771 174.900 0.106 0.000 1.147 104 G CA -0.772 44.387 45.100 0.098 0.000 0.755 104 G HN 0.037 nan 8.290 nan 0.000 0.634 105 V N 2.063 122.037 119.914 0.101 0.000 2.461 105 V HA 0.567 4.686 4.120 -0.002 0.000 0.275 105 V C 1.394 177.545 176.094 0.095 0.000 1.047 105 V CA 0.938 63.300 62.300 0.103 0.000 0.955 105 V CB 0.813 32.733 31.823 0.161 0.000 0.988 105 V HN 1.803 nan 8.190 nan 0.000 0.471 106 A N 4.158 127.029 122.820 0.084 0.000 1.944 106 A HA 0.393 4.712 4.320 -0.002 0.000 0.207 106 A C 0.764 178.398 177.584 0.084 0.000 1.265 106 A CA 0.469 52.548 52.037 0.071 0.000 0.712 106 A CB 0.257 19.285 19.000 0.046 0.000 0.915 106 A HN 0.733 nan 8.150 nan 0.000 0.470 107 E N -1.069 119.191 120.200 0.100 0.000 2.321 107 E HA 0.639 4.987 4.350 -0.002 0.000 0.278 107 E C -1.790 174.889 176.600 0.132 0.000 0.902 107 E CA -0.295 56.173 56.400 0.114 0.000 0.758 107 E CB 1.307 31.081 29.700 0.123 0.000 1.213 107 E HN 0.233 nan 8.360 nan 0.000 0.426 108 I N 4.341 124.987 120.570 0.127 0.000 2.468 108 I HA 0.494 4.663 4.170 -0.002 0.000 0.285 108 I C -0.402 175.788 176.117 0.122 0.000 1.039 108 I CA -0.859 60.523 61.300 0.135 0.000 1.074 108 I CB 1.311 39.405 38.000 0.156 0.000 1.228 108 I HN 0.256 nan 8.210 nan 0.000 0.436 109 R N 4.486 125.061 120.500 0.126 0.000 2.637 109 R HA 0.433 4.772 4.340 -0.002 0.000 0.291 109 R C -0.626 175.742 176.300 0.114 0.000 0.963 109 R CA -0.792 55.372 56.100 0.107 0.000 0.901 109 R CB 2.659 33.018 30.300 0.097 0.000 1.160 109 R HN 0.614 nan 8.270 nan 0.000 0.457 110 E N 3.078 123.337 120.200 0.098 0.000 2.227 110 E HA 0.205 4.554 4.350 -0.002 0.000 0.282 110 E C -0.360 176.297 176.600 0.095 0.000 1.015 110 E CA -0.565 55.896 56.400 0.103 0.000 0.823 110 E CB 0.852 30.605 29.700 0.087 0.000 1.081 110 E HN 0.439 nan 8.360 nan 0.000 0.396 111 I N 5.178 125.815 120.570 0.112 0.000 2.576 111 I HA -0.034 4.134 4.170 -0.002 0.000 0.288 111 I C 0.606 176.792 176.117 0.115 0.000 1.126 111 I CA 0.764 62.136 61.300 0.120 0.000 1.362 111 I CB 0.222 38.291 38.000 0.115 0.000 1.419 111 I HN 0.722 nan 8.210 nan 0.000 0.533 112 E N 3.307 123.542 120.200 0.057 0.000 2.571 112 E HA 0.045 4.393 4.350 -0.002 0.000 0.222 112 E C 0.123 176.637 176.600 -0.144 0.000 0.904 112 E CA -0.168 56.224 56.400 -0.013 0.000 1.157 112 E CB 0.414 30.107 29.700 -0.011 0.000 1.158 112 E HN 0.472 nan 8.360 nan 0.000 0.540 113 N N 1.709 120.321 118.700 -0.146 0.000 2.555 113 N HA 0.075 4.813 4.740 -0.002 0.000 0.244 113 N C 0.405 175.603 175.510 -0.520 0.000 1.114 113 N CA -0.035 52.867 53.050 -0.246 0.000 0.963 113 N CB 0.370 38.772 38.487 -0.141 0.000 1.276 113 N HN -0.089 nan 8.380 nan 0.000 0.510 114 R N 0.997 120.992 120.500 -0.842 0.000 2.293 114 R HA -0.037 4.302 4.340 -0.002 0.000 0.219 114 R C 1.083 177.019 176.300 -0.607 0.000 1.091 114 R CA 0.726 55.976 56.100 -1.416 0.000 1.004 114 R CB 0.110 29.825 30.300 -0.974 0.000 0.865 114 R HN 0.537 nan 8.270 nan 0.000 0.469 115 E N 0.307 120.303 120.200 -0.340 0.000 2.268 115 E HA -0.127 4.222 4.350 -0.002 0.000 0.195 115 E C 1.585 178.140 176.600 -0.075 0.000 0.995 115 E CA 0.899 57.197 56.400 -0.170 0.000 0.836 115 E CB 0.023 29.628 29.700 -0.158 0.000 0.763 115 E HN 0.426 nan 8.360 nan 0.000 0.491 116 L N -0.098 121.104 121.223 -0.035 0.000 2.341 116 L HA 0.038 4.376 4.340 -0.002 0.000 0.214 116 L C 0.635 177.768 176.870 0.438 0.000 1.115 116 L CA -0.150 54.795 54.840 0.174 0.000 0.820 116 L CB -0.200 41.968 42.059 0.182 0.000 0.944 116 L HN -0.063 nan 8.230 nan 0.000 0.452 117 F N -0.590 119.378 119.950 0.031 0.000 2.589 117 F HA -0.129 4.396 4.527 -0.003 0.000 0.352 117 F C 1.380 177.219 175.800 0.064 0.000 1.168 117 F CA -0.578 57.428 58.000 0.010 0.000 1.353 117 F CB -0.120 38.842 39.000 -0.064 0.000 1.116 117 F HN -0.087 nan 8.300 nan 0.000 0.608 118 Y N 1.452 121.797 120.300 0.075 0.000 2.314 118 Y HA 0.086 4.636 4.550 -0.000 0.000 0.294 118 Y C 0.821 176.733 175.900 0.020 0.000 1.119 118 Y CA 0.997 59.103 58.100 0.011 0.000 1.179 118 Y CB 0.022 38.440 38.460 -0.070 0.000 1.025 118 Y HN 0.488 nan 8.280 nan 0.000 0.541 119 K N 0.794 121.074 120.400 -0.199 0.000 2.270 119 K HA 0.232 4.551 4.320 -0.002 0.000 0.255 119 K C 0.659 177.215 176.600 -0.073 0.000 0.936 119 K CA -0.588 55.527 56.287 -0.287 0.000 0.809 119 K CB 1.566 33.902 32.500 -0.273 0.000 1.131 119 K HN 0.007 nan 8.250 nan 0.000 0.427 120 K N 1.084 121.425 120.400 -0.098 0.000 2.074 120 K HA -0.174 4.145 4.320 -0.002 0.000 0.209 120 K C 0.644 177.231 176.600 -0.023 0.000 1.048 120 K CA 1.194 57.450 56.287 -0.052 0.000 0.926 120 K CB -0.080 32.379 32.500 -0.069 0.000 0.713 120 K HN 0.401 nan 8.250 nan 0.000 0.444 121 N N 0.532 119.203 118.700 -0.049 0.000 2.617 121 N HA 0.176 4.915 4.740 -0.002 0.000 0.263 121 N C -2.831 172.624 175.510 -0.092 0.000 1.074 121 N CA -1.745 51.275 53.050 -0.049 0.000 0.841 121 N CB 1.232 39.680 38.487 -0.066 0.000 1.221 121 N HN -0.093 nan 8.380 nan 0.000 0.529 122 P HA -0.007 nan 4.420 nan 0.000 0.268 122 P C 0.187 177.389 177.300 -0.164 0.000 1.208 122 P CA -0.004 63.021 63.100 -0.125 0.000 0.777 122 P CB 0.570 32.138 31.700 -0.220 0.000 0.875 123 S N 0.765 116.406 115.700 -0.099 0.000 2.596 123 S HA 0.131 4.600 4.470 -0.002 0.000 0.260 123 S C 0.961 175.529 174.600 -0.054 0.000 1.336 123 S CA -0.243 57.866 58.200 -0.152 0.000 0.993 123 S CB -0.169 63.045 63.200 0.023 0.000 0.923 123 S HN 0.273 nan 8.310 nan 0.000 0.567 124 F N 0.643 120.656 119.950 0.104 0.000 2.335 124 F HA 0.120 4.646 4.527 -0.001 0.000 0.296 124 F C 2.484 178.232 175.800 -0.086 0.000 1.091 124 F CA 0.997 59.028 58.000 0.052 0.000 1.399 124 F CB -0.733 38.286 39.000 0.031 0.000 1.067 124 F HN 0.804 nan 8.300 nan 0.000 0.520 125 T N -4.440 110.185 114.554 0.119 0.000 3.145 125 T HA 0.193 4.542 4.350 -0.002 0.000 0.281 125 T C -0.038 174.676 174.700 0.023 0.000 1.003 125 T CA -0.004 62.097 62.100 0.002 0.000 0.901 125 T CB -0.437 68.435 68.868 0.007 0.000 1.112 125 T HN 0.002 nan 8.240 nan 0.000 0.535 126 F N 2.161 122.038 119.950 -0.121 0.000 2.593 126 F HA 0.450 4.976 4.527 -0.002 0.000 0.336 126 F C 0.520 176.353 175.800 0.056 0.000 1.491 126 F CA -2.102 55.816 58.000 -0.136 0.000 1.114 126 F CB -0.287 38.582 39.000 -0.219 0.000 1.468 126 F HN 0.261 nan 8.300 nan 0.000 0.579 127 H N 0.173 119.309 119.070 0.110 0.000 2.546 127 H HA 0.007 4.562 4.556 -0.002 0.000 0.277 127 H C 2.122 177.460 175.328 0.017 0.000 1.004 127 H CA 0.605 56.607 56.048 -0.076 0.000 1.231 127 H CB 0.485 30.185 29.762 -0.103 0.000 1.382 127 H HN 0.619 nan 8.280 nan 0.000 0.580 128 G N 0.710 109.737 108.800 0.379 0.000 2.448 128 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.219 128 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.219 128 G C 1.682 176.595 174.900 0.022 0.000 1.127 128 G CA 0.252 45.685 45.100 0.556 0.000 0.766 128 G HN 0.313 nan 8.290 nan 0.000 0.552 129 R N 0.007 120.078 120.500 -0.715 0.000 2.103 129 R HA 0.031 4.370 4.340 -0.002 0.000 0.212 129 R C 1.515 177.627 176.300 -0.314 0.000 1.107 129 R CA 0.935 56.608 56.100 -0.712 0.000 1.025 129 R CB 0.027 29.548 30.300 -1.298 0.000 0.929 129 R HN 0.146 nan 8.270 nan 0.000 0.456 130 D N -0.028 120.221 120.400 -0.251 0.000 2.323 130 D HA 0.011 4.650 4.640 -0.002 0.000 0.209 130 D C 1.616 177.676 176.300 -0.400 0.000 0.973 130 D CA 0.893 54.812 54.000 -0.135 0.000 0.874 130 D CB 0.575 41.282 40.800 -0.155 0.000 0.930 130 D HN 0.364 nan 8.370 nan 0.000 0.521 131 I N -1.316 118.938 120.570 -0.527 0.000 3.738 131 I HA -0.009 4.160 4.170 -0.002 0.000 0.250 131 I C 1.556 177.422 176.117 -0.419 0.000 1.117 131 I CA -0.137 60.670 61.300 -0.820 0.000 1.624 131 I CB -0.167 37.085 38.000 -1.247 0.000 1.637 131 I HN -0.256 nan 8.210 nan 0.000 0.431 132 F N 2.194 122.065 119.950 -0.131 0.000 2.043 132 F HA -0.247 4.277 4.527 -0.004 0.000 0.297 132 F C 2.735 178.495 175.800 -0.067 0.000 1.121 132 F CA 1.841 59.821 58.000 -0.034 0.000 1.199 132 F CB -1.241 37.798 39.000 0.066 0.000 0.968 132 F HN 0.071 nan 8.300 nan 0.000 0.478 133 A N 0.777 123.657 122.820 0.101 0.000 1.859 133 A HA -0.180 4.138 4.320 -0.002 0.000 0.217 133 A C 0.106 177.624 177.584 -0.111 0.000 1.198 133 A CA 2.184 54.178 52.037 -0.071 0.000 0.629 133 A CB -2.276 16.659 19.000 -0.110 0.000 0.830 133 A HN 0.300 nan 8.150 nan 0.000 0.446 134 P HA -0.115 nan 4.420 nan 0.000 0.215 134 P C 1.624 178.903 177.300 -0.035 0.000 1.153 134 P CA 1.668 64.714 63.100 -0.090 0.000 0.853 134 P CB -0.270 31.445 31.700 0.026 0.000 0.788 135 V N 0.827 120.774 119.914 0.056 0.000 2.358 135 V HA -0.193 3.925 4.120 -0.002 0.000 0.246 135 V C 2.882 179.012 176.094 0.061 0.000 1.047 135 V CA 2.143 64.522 62.300 0.130 0.000 1.035 135 V CB -1.665 30.232 31.823 0.123 0.000 0.658 135 V HN 0.106 nan 8.190 nan 0.000 0.452 136 A N -0.171 122.653 122.820 0.007 0.000 1.972 136 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 136 A C 2.377 179.897 177.584 -0.106 0.000 1.169 136 A CA 1.939 53.945 52.037 -0.051 0.000 0.635 136 A CB -0.579 18.367 19.000 -0.090 0.000 0.810 136 A HN 0.558 nan 8.150 nan 0.000 0.446 137 A N -1.201 121.533 122.820 -0.143 0.000 1.897 137 A HA -0.115 4.204 4.320 -0.002 0.000 0.215 137 A C 2.080 179.567 177.584 -0.162 0.000 1.181 137 A CA 1.442 53.363 52.037 -0.193 0.000 0.620 137 A CB -0.808 18.030 19.000 -0.270 0.000 0.821 137 A HN 0.608 nan 8.150 nan 0.000 0.443 138 H N -0.002 119.035 119.070 -0.055 0.000 2.293 138 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 138 H C 2.139 177.416 175.328 -0.085 0.000 1.082 138 H CA 1.690 57.706 56.048 -0.053 0.000 1.308 138 H CB -0.534 29.210 29.762 -0.030 0.000 1.375 138 H HN 0.386 nan 8.280 nan 0.000 0.495 139 L N 0.499 121.737 121.223 0.025 0.000 2.079 139 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 139 L C 1.242 178.025 176.870 -0.144 0.000 1.081 139 L CA 0.857 55.633 54.840 -0.107 0.000 0.752 139 L CB -0.460 41.501 42.059 -0.163 0.000 0.896 139 L HN 0.228 nan 8.230 nan 0.000 0.433 143 L N 2.338 123.521 121.223 -0.065 0.000 2.540 143 L HA 0.474 4.813 4.340 -0.002 0.000 0.276 143 L C -2.007 174.807 176.870 -0.095 0.000 1.212 143 L CA -1.213 53.587 54.840 -0.066 0.000 0.893 143 L CB 0.155 42.185 42.059 -0.048 0.000 1.138 143 L HN -0.124 nan 8.230 nan 0.000 0.491 144 P HA -0.021 nan 4.420 nan 0.000 0.268 144 P C 0.364 177.626 177.300 -0.063 0.000 1.204 144 P CA -0.242 62.822 63.100 -0.061 0.000 0.768 144 P CB 0.607 32.284 31.700 -0.039 0.000 0.842 145 L N 3.585 124.774 121.223 -0.056 0.000 2.353 145 L HA -0.156 4.183 4.340 -0.002 0.000 0.220 145 L C 1.449 178.323 176.870 0.006 0.000 1.133 145 L CA 1.940 56.764 54.840 -0.027 0.000 0.798 145 L CB -0.807 41.272 42.059 0.033 0.000 0.922 145 L HN 0.279 nan 8.230 nan 0.000 0.445 146 E N -0.572 119.629 120.200 0.001 0.000 2.216 146 E HA -0.036 4.313 4.350 -0.002 0.000 0.192 146 E C 1.895 178.489 176.600 -0.010 0.000 0.988 146 E CA 0.652 57.054 56.400 0.005 0.000 0.834 146 E CB -0.179 29.523 29.700 0.003 0.000 0.772 146 E HN 0.398 nan 8.360 nan 0.000 0.479 147 R N 0.371 120.855 120.500 -0.028 0.000 2.328 147 R HA 0.059 4.398 4.340 -0.002 0.000 0.200 147 R C 1.237 177.512 176.300 -0.042 0.000 0.983 147 R CA 0.134 56.207 56.100 -0.046 0.000 1.062 147 R CB 0.109 30.368 30.300 -0.069 0.000 0.956 147 R HN 0.084 nan 8.270 nan 0.000 0.479 148 V N -0.612 119.294 119.914 -0.013 0.000 2.426 148 V HA 0.138 4.257 4.120 -0.002 0.000 0.242 148 V C 1.293 177.395 176.094 0.014 0.000 1.036 148 V CA 1.630 63.937 62.300 0.012 0.000 1.044 148 V CB 0.327 32.175 31.823 0.042 0.000 0.688 148 V HN 0.583 nan 8.190 nan 0.000 0.462 149 G N -1.163 107.647 108.800 0.016 0.000 2.393 149 G HA2 0.220 4.179 3.960 -0.002 0.000 0.264 149 G HA3 0.220 4.179 3.960 -0.002 0.000 0.264 149 G C -2.072 172.842 174.900 0.023 0.000 1.221 149 G CA -0.473 44.636 45.100 0.015 0.000 0.912 149 G HN 0.077 nan 8.290 nan 0.000 0.483 150 D N 0.387 120.805 120.400 0.029 0.000 2.387 150 D HA 0.507 5.146 4.640 -0.002 0.000 0.255 150 D C 0.480 176.809 176.300 0.049 0.000 1.081 150 D CA -0.284 53.736 54.000 0.032 0.000 0.994 150 D CB 1.411 42.227 40.800 0.027 0.000 1.127 150 D HN 0.313 nan 8.370 nan 0.000 0.513 151 R N -0.016 120.514 120.500 0.049 0.000 2.738 151 R HA 0.563 4.902 4.340 -0.002 0.000 0.275 151 R C -0.288 176.052 176.300 0.066 0.000 1.121 151 R CA -0.436 55.702 56.100 0.062 0.000 1.207 151 R CB 0.607 30.941 30.300 0.057 0.000 1.141 151 R HN 0.316 nan 8.270 nan 0.000 0.571 152 L N 1.996 123.266 121.223 0.079 0.000 2.562 152 L HA 0.209 4.548 4.340 -0.002 0.000 0.266 152 L C -0.398 176.524 176.870 0.087 0.000 0.949 152 L CA -0.575 54.313 54.840 0.081 0.000 0.879 152 L CB 1.543 43.661 42.059 0.097 0.000 1.278 152 L HN 0.622 nan 8.230 nan 0.000 0.404 153 L N 2.537 123.798 121.223 0.062 0.000 2.939 153 L HA 0.504 4.843 4.340 -0.002 0.000 0.239 153 L C -0.124 176.764 176.870 0.029 0.000 1.325 153 L CA 0.008 54.879 54.840 0.051 0.000 1.170 153 L CB -0.550 41.528 42.059 0.031 0.000 1.538 153 L HN 0.545 nan 8.230 nan 0.000 0.452 154 S N -0.735 114.998 115.700 0.054 0.000 2.683 154 S HA 0.611 5.080 4.470 -0.002 0.000 0.278 154 S C -1.182 173.469 174.600 0.085 0.000 1.059 154 S CA -0.759 57.428 58.200 -0.021 0.000 0.847 154 S CB 0.937 64.112 63.200 -0.043 0.000 1.078 154 S HN 0.533 nan 8.310 nan 0.000 0.456 155 Y N -1.361 118.951 120.300 0.020 0.000 2.592 155 Y HA 0.832 5.382 4.550 -0.001 0.000 0.334 155 Y C -0.862 175.043 175.900 0.009 0.000 1.136 155 Y CA -1.097 57.015 58.100 0.019 0.000 1.042 155 Y CB 0.474 38.944 38.460 0.017 0.000 1.325 155 Y HN 0.721 nan 8.280 nan 0.000 0.457 156 E N 1.341 121.688 120.200 0.245 0.000 2.376 156 E HA 0.475 4.824 4.350 -0.002 0.000 0.266 156 E C -1.154 175.582 176.600 0.228 0.000 1.009 156 E CA 0.028 56.518 56.400 0.150 0.000 0.902 156 E CB 0.876 30.644 29.700 0.113 0.000 0.972 156 E HN 0.611 nan 8.360 nan 0.000 0.439 157 V N 5.476 125.457 119.914 0.112 0.000 2.581 157 V HA 0.351 4.470 4.120 -0.002 0.000 0.303 157 V C -0.001 176.127 176.094 0.057 0.000 1.041 157 V CA -0.890 61.480 62.300 0.116 0.000 0.907 157 V CB 1.479 33.330 31.823 0.047 0.000 0.994 157 V HN 0.560 nan 8.190 nan 0.000 0.442 158 L N 3.104 124.351 121.223 0.039 0.000 2.312 158 L HA 0.498 4.837 4.340 -0.002 0.000 0.281 158 L C 0.423 177.297 176.870 0.007 0.000 1.070 158 L CA -0.599 54.254 54.840 0.021 0.000 0.805 158 L CB 1.088 43.148 42.059 0.002 0.000 1.174 158 L HN 0.578 nan 8.230 nan 0.000 0.434 162 K N 5.424 125.835 120.400 0.019 0.000 2.436 162 K HA 0.202 4.521 4.320 -0.002 0.000 0.275 162 K C -1.925 174.695 176.600 0.034 0.000 0.999 162 K CA -0.962 55.342 56.287 0.027 0.000 0.980 162 K CB 0.601 33.112 32.500 0.019 0.000 0.919 162 K HN 0.364 nan 8.250 nan 0.000 0.484 163 P HA 0.007 nan 4.420 nan 0.000 0.275 163 P C -0.620 176.708 177.300 0.047 0.000 1.227 163 P CA -0.469 62.663 63.100 0.053 0.000 0.781 163 P CB 1.004 32.749 31.700 0.075 0.000 0.906 164 V N 1.306 121.245 119.914 0.041 0.000 2.465 164 V HA 0.443 4.561 4.120 -0.002 0.000 0.279 164 V C -0.160 175.959 176.094 0.041 0.000 1.045 164 V CA -0.528 61.792 62.300 0.033 0.000 0.938 164 V CB 1.363 33.201 31.823 0.024 0.000 0.986 164 V HN 0.263 nan 8.190 nan 0.000 0.467 165 V N 4.950 124.882 119.914 0.031 0.000 2.380 165 V HA 0.577 4.696 4.120 -0.002 0.000 0.272 165 V C -0.359 175.731 176.094 -0.008 0.000 1.011 165 V CA -0.244 62.072 62.300 0.027 0.000 0.826 165 V CB 0.546 32.390 31.823 0.035 0.000 1.040 165 V HN 1.015 nan 8.190 nan 0.000 0.441 166 E N 2.032 122.224 120.200 -0.015 0.000 2.359 166 E HA 0.304 4.653 4.350 -0.002 0.000 0.266 166 E C 0.635 177.203 176.600 -0.054 0.000 0.920 166 E CA -0.763 55.618 56.400 -0.032 0.000 0.788 166 E CB 1.306 30.994 29.700 -0.019 0.000 1.279 166 E HN 0.588 nan 8.360 nan 0.000 0.438 167 N N 0.048 118.712 118.700 -0.061 0.000 2.580 167 N HA -0.267 4.471 4.740 -0.002 0.000 0.193 167 N C 0.771 176.244 175.510 -0.062 0.000 1.075 167 N CA 1.792 54.798 53.050 -0.074 0.000 0.921 167 N CB -0.018 38.432 38.487 -0.062 0.000 0.950 167 N HN 0.392 nan 8.380 nan 0.000 0.449 168 E N -0.768 119.407 120.200 -0.041 0.000 2.176 168 E HA 0.266 4.614 4.350 -0.002 0.000 0.194 168 E C -0.376 176.215 176.600 -0.014 0.000 0.947 168 E CA 0.461 56.846 56.400 -0.026 0.000 0.960 168 E CB 0.156 29.847 29.700 -0.015 0.000 1.002 168 E HN 0.124 nan 8.360 nan 0.000 0.479 169 K N -0.113 120.288 120.400 0.001 0.000 2.502 169 K HA 0.602 4.921 4.320 -0.002 0.000 0.257 169 K C -1.725 174.899 176.600 0.041 0.000 0.938 169 K CA -0.694 55.608 56.287 0.027 0.000 0.819 169 K CB 3.308 35.827 32.500 0.031 0.000 1.333 169 K HN 0.103 nan 8.250 nan 0.000 0.434 170 V N 3.936 123.898 119.914 0.080 0.000 2.483 170 V HA 0.635 4.753 4.120 -0.002 0.000 0.295 170 V C -1.255 174.887 176.094 0.081 0.000 1.035 170 V CA -0.634 61.724 62.300 0.096 0.000 0.896 170 V CB 0.819 32.753 31.823 0.185 0.000 0.986 170 V HN 0.578 nan 8.190 nan 0.000 0.447 171 I N 6.256 126.863 120.570 0.062 0.000 2.498 171 I HA 0.875 5.044 4.170 -0.002 0.000 0.290 171 I C 0.458 176.602 176.117 0.045 0.000 1.032 171 I CA -0.159 61.170 61.300 0.049 0.000 1.073 171 I CB 0.991 39.013 38.000 0.037 0.000 1.251 171 I HN 0.819 nan 8.210 nan 0.000 0.426 172 G N 5.073 113.895 108.800 0.037 0.000 2.682 172 G HA2 0.704 4.663 3.960 -0.002 0.000 0.303 172 G HA3 0.704 4.663 3.960 -0.002 0.000 0.303 172 G C -1.662 173.243 174.900 0.008 0.000 1.341 172 G CA -0.544 44.572 45.100 0.027 0.000 0.784 172 G HN 0.648 nan 8.290 nan 0.000 0.497 173 E N -0.965 119.226 120.200 -0.014 0.000 2.343 173 E HA 0.581 4.930 4.350 -0.002 0.000 0.270 173 E C -1.101 175.451 176.600 -0.080 0.000 0.895 173 E CA -0.939 55.440 56.400 -0.034 0.000 0.767 173 E CB 2.454 32.136 29.700 -0.029 0.000 1.248 173 E HN 0.264 nan 8.360 nan 0.000 0.440 174 V N 2.082 121.949 119.914 -0.078 0.000 2.493 174 V HA 0.087 4.206 4.120 -0.002 0.000 0.292 174 V C 0.968 176.948 176.094 -0.190 0.000 1.016 174 V CA 0.948 63.182 62.300 -0.110 0.000 1.097 174 V CB 0.401 32.179 31.823 -0.074 0.000 0.947 174 V HN 0.945 nan 8.190 nan 0.000 0.479 175 A N 5.642 128.289 122.820 -0.288 0.000 1.924 175 A HA 0.449 4.768 4.320 -0.002 0.000 0.211 175 A C 0.548 177.937 177.584 -0.325 0.000 1.198 175 A CA 0.824 52.559 52.037 -0.503 0.000 0.657 175 A CB 0.088 18.626 19.000 -0.770 0.000 0.852 175 A HN 0.630 nan 8.150 nan 0.000 0.454 176 I N -1.158 119.284 120.570 -0.212 0.000 2.752 176 I HA 0.371 4.540 4.170 -0.002 0.000 0.295 176 I C -1.225 174.849 176.117 -0.073 0.000 1.219 176 I CA -0.430 60.796 61.300 -0.123 0.000 1.030 176 I CB 2.417 40.358 38.000 -0.099 0.000 1.259 176 I HN -0.147 nan 8.210 nan 0.000 0.423 177 V N 4.664 124.546 119.914 -0.053 0.000 2.357 177 V HA 0.420 4.539 4.120 -0.002 0.000 0.284 177 V C -0.542 175.534 176.094 -0.030 0.000 1.018 177 V CA -0.621 61.660 62.300 -0.032 0.000 0.841 177 V CB 1.403 33.205 31.823 -0.035 0.000 0.991 177 V HN 0.859 nan 8.190 nan 0.000 0.437 178 D N 2.871 123.268 120.400 -0.004 0.000 2.451 178 D HA 0.147 4.786 4.640 -0.002 0.000 0.259 178 D C 1.207 177.444 176.300 -0.105 0.000 1.201 178 D CA -0.320 53.662 54.000 -0.030 0.000 1.028 178 D CB 0.756 41.584 40.800 0.047 0.000 1.095 178 D HN 0.318 nan 8.370 nan 0.000 0.539 179 T N -0.315 114.088 114.554 -0.252 0.000 2.822 179 T HA -0.153 4.196 4.350 -0.002 0.000 0.270 179 T C 1.232 175.676 174.700 -0.428 0.000 1.064 179 T CA 1.290 63.153 62.100 -0.395 0.000 1.131 179 T CB -0.482 68.032 68.868 -0.591 0.000 0.858 179 T HN 0.368 nan 8.240 nan 0.000 0.483 180 F N 0.520 120.435 119.950 -0.060 0.000 2.615 180 F HA 0.352 4.877 4.527 -0.003 0.000 0.297 180 F C 2.087 177.840 175.800 -0.079 0.000 1.124 180 F CA 0.146 58.093 58.000 -0.089 0.000 1.451 180 F CB -0.483 38.434 39.000 -0.139 0.000 1.103 180 F HN 0.298 nan 8.300 nan 0.000 0.569 181 G N 0.093 108.931 108.800 0.064 0.000 2.134 181 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.209 181 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.209 181 G C -0.115 174.812 174.900 0.043 0.000 0.993 181 G CA -0.516 44.599 45.100 0.026 0.000 0.669 181 G HN 0.233 nan 8.290 nan 0.000 0.519 182 N N 0.214 118.971 118.700 0.096 0.000 2.513 182 N HA 0.358 5.097 4.740 -0.002 0.000 0.268 182 N C 0.311 175.860 175.510 0.066 0.000 1.180 182 N CA 0.116 53.233 53.050 0.111 0.000 0.948 182 N CB 1.753 40.361 38.487 0.201 0.000 1.083 182 N HN 0.118 nan 8.380 nan 0.000 0.455 183 V N 1.463 121.406 119.914 0.047 0.000 2.320 183 V HA 0.123 4.242 4.120 -0.002 0.000 0.265 183 V C 0.595 176.695 176.094 0.009 0.000 1.048 183 V CA -0.525 61.780 62.300 0.008 0.000 0.865 183 V CB 0.608 32.422 31.823 -0.015 0.000 1.043 183 V HN 0.577 nan 8.190 nan 0.000 0.474 184 S N 4.274 119.965 115.700 -0.014 0.000 2.438 184 S HA 0.558 5.026 4.470 -0.002 0.000 0.293 184 S C 0.486 175.028 174.600 -0.096 0.000 1.141 184 S CA -0.250 57.931 58.200 -0.032 0.000 1.080 184 S CB 0.957 64.139 63.200 -0.030 0.000 0.978 184 S HN 0.957 nan 8.310 nan 0.000 0.479 185 T N 1.941 116.456 114.554 -0.065 0.000 2.891 185 T HA 0.357 4.706 4.350 -0.002 0.000 0.294 185 T C 0.847 175.443 174.700 -0.173 0.000 1.065 185 T CA -0.453 61.591 62.100 -0.095 0.000 0.936 185 T CB 0.246 69.103 68.868 -0.019 0.000 1.415 185 T HN 0.643 nan 8.240 nan 0.000 0.572 186 N N -0.460 118.178 118.700 -0.102 0.000 2.234 186 N HA 0.139 4.878 4.740 -0.002 0.000 0.227 186 N C -0.339 175.317 175.510 0.244 0.000 1.151 186 N CA -0.354 52.650 53.050 -0.076 0.000 0.865 186 N CB -0.288 38.163 38.487 -0.061 0.000 1.066 186 N HN 0.659 nan 8.380 nan 0.000 0.515 187 I N 1.737 122.461 120.570 0.256 0.000 2.301 187 I HA 0.280 4.449 4.170 -0.002 0.000 0.292 187 I C -2.299 173.998 176.117 0.301 0.000 1.046 187 I CA -2.169 59.273 61.300 0.237 0.000 1.282 187 I CB 1.218 39.293 38.000 0.126 0.000 1.409 187 I HN -0.307 nan 8.210 nan 0.000 0.484 188 P HA -0.040 nan 4.420 nan 0.000 0.266 188 P C 0.363 177.735 177.300 0.121 0.000 1.215 188 P CA 0.117 63.245 63.100 0.047 0.000 0.763 188 P CB 0.338 32.035 31.700 -0.006 0.000 0.806 189 F N 3.764 123.699 119.950 -0.025 0.000 2.171 189 F HA -0.220 4.306 4.527 -0.002 0.000 0.300 189 F C 1.574 177.438 175.800 0.106 0.000 1.090 189 F CA 1.882 59.901 58.000 0.032 0.000 1.293 189 F CB -0.199 38.785 39.000 -0.027 0.000 1.013 189 F HN 0.259 nan 8.300 nan 0.000 0.486 190 D N 0.141 120.615 120.400 0.124 0.000 2.104 190 D HA -0.188 4.450 4.640 -0.002 0.000 0.194 190 D C 2.261 178.540 176.300 -0.035 0.000 0.994 190 D CA 1.184 55.207 54.000 0.039 0.000 0.830 190 D CB -0.638 40.189 40.800 0.046 0.000 0.959 190 D HN 0.230 nan 8.370 nan 0.000 0.452 191 L N -0.086 121.133 121.223 -0.007 0.000 2.083 191 L HA -0.095 4.244 4.340 -0.002 0.000 0.209 191 L C 2.065 178.907 176.870 -0.047 0.000 1.083 191 L CA 1.213 56.042 54.840 -0.018 0.000 0.752 191 L CB -0.646 41.423 42.059 0.016 0.000 0.899 191 L HN 0.022 nan 8.230 nan 0.000 0.433 192 F N 0.338 120.159 119.950 -0.215 0.000 2.051 192 F HA -0.239 4.287 4.527 -0.002 0.000 0.296 192 F C 2.034 177.613 175.800 -0.369 0.000 1.122 192 F CA 1.951 59.777 58.000 -0.290 0.000 1.201 192 F CB -0.402 38.371 39.000 -0.380 0.000 0.978 192 F HN 0.135 nan 8.300 nan 0.000 0.472 193 L N 0.321 121.231 121.223 -0.522 0.000 2.456 193 L HA -0.032 4.307 4.340 -0.002 0.000 0.224 193 L C 2.006 178.645 176.870 -0.386 0.000 1.148 193 L CA 1.533 56.016 54.840 -0.596 0.000 0.825 193 L CB -1.921 39.843 42.059 -0.491 0.000 0.937 193 L HN 0.169 nan 8.230 nan 0.000 0.450 194 K N 0.355 120.590 120.400 -0.276 0.000 2.442 194 K HA -0.075 4.243 4.320 -0.002 0.000 0.198 194 K C 0.744 177.224 176.600 -0.199 0.000 1.044 194 K CA 0.560 56.740 56.287 -0.178 0.000 0.948 194 K CB -0.028 32.402 32.500 -0.116 0.000 0.762 194 K HN 0.339 nan 8.250 nan 0.000 0.472 195 L N 0.671 121.715 121.223 -0.299 0.000 2.642 195 L HA 0.072 4.411 4.340 -0.002 0.000 0.229 195 L C 1.416 178.131 176.870 -0.259 0.000 1.179 195 L CA 0.398 55.075 54.840 -0.272 0.000 0.834 195 L CB 0.209 42.065 42.059 -0.338 0.000 1.515 195 L HN 0.086 nan 8.230 nan 0.000 0.512 196 S N -0.626 114.945 115.700 -0.214 0.000 2.967 196 S HA 0.149 4.618 4.470 -0.002 0.000 0.254 196 S C -0.040 174.441 174.600 -0.198 0.000 1.089 196 S CA -0.368 57.731 58.200 -0.168 0.000 1.183 196 S CB -0.855 62.275 63.200 -0.117 0.000 0.848 196 S HN 0.334 nan 8.310 nan 0.000 0.477 197 V N 0.804 120.538 119.914 -0.300 0.000 2.667 197 V HA 0.745 4.864 4.120 -0.002 0.000 0.308 197 V C -1.231 174.698 176.094 -0.276 0.000 1.048 197 V CA -0.705 61.407 62.300 -0.314 0.000 0.928 197 V CB 2.180 33.670 31.823 -0.556 0.000 1.004 197 V HN 0.534 nan 8.190 nan 0.000 0.444 198 D N 3.100 123.393 120.400 -0.178 0.000 2.602 198 D HA 0.432 5.071 4.640 -0.002 0.000 0.236 198 D C -0.850 175.405 176.300 -0.076 0.000 1.209 198 D CA -0.502 53.408 54.000 -0.150 0.000 0.831 198 D CB 1.505 42.285 40.800 -0.035 0.000 1.478 198 D HN 0.347 nan 8.370 nan 0.000 0.438 199 F N 1.744 121.753 119.950 0.099 0.000 2.595 199 F HA 0.112 4.638 4.527 -0.002 0.000 0.359 199 F C 1.569 177.416 175.800 0.078 0.000 1.147 199 F CA 0.994 59.064 58.000 0.117 0.000 1.341 199 F CB 0.271 39.334 39.000 0.105 0.000 1.104 199 F HN 0.428 nan 8.300 nan 0.000 0.603 200 D N -1.250 119.319 120.400 0.282 0.000 2.439 200 D HA -0.199 4.440 4.640 -0.002 0.000 0.172 200 D C -0.333 176.038 176.300 0.119 0.000 1.026 200 D CA 1.061 55.161 54.000 0.165 0.000 1.043 200 D CB -1.082 39.798 40.800 0.133 0.000 1.098 200 D HN 0.448 nan 8.370 nan 0.000 0.467 201 D N 0.850 121.316 120.400 0.110 0.000 2.382 201 D HA 0.289 4.928 4.640 -0.002 0.000 0.245 201 D C 0.337 176.690 176.300 0.089 0.000 1.120 201 D CA -0.036 54.009 54.000 0.075 0.000 0.890 201 D CB 1.212 42.037 40.800 0.041 0.000 1.201 201 D HN -0.123 nan 8.370 nan 0.000 0.433 202 V N 3.047 123.006 119.914 0.074 0.000 2.432 202 V HA 0.310 4.428 4.120 -0.002 0.000 0.275 202 V C 0.635 176.779 176.094 0.083 0.000 1.043 202 V CA -0.524 61.825 62.300 0.081 0.000 0.925 202 V CB 1.140 33.003 31.823 0.067 0.000 0.985 202 V HN 0.379 nan 8.190 nan 0.000 0.466 203 V N 3.332 123.310 119.914 0.106 0.000 3.166 203 V HA 0.723 4.842 4.120 -0.002 0.000 0.317 203 V C -0.360 175.801 176.094 0.111 0.000 1.136 203 V CA -1.354 61.015 62.300 0.114 0.000 1.035 203 V CB 2.028 33.952 31.823 0.169 0.000 1.110 203 V HN 0.770 nan 8.190 nan 0.000 0.450 204 R N 0.526 121.091 120.500 0.108 0.000 2.387 204 R HA 0.742 5.081 4.340 -0.002 0.000 0.314 204 R C -1.407 174.968 176.300 0.125 0.000 0.958 204 R CA -0.589 55.575 56.100 0.107 0.000 0.846 204 R CB 1.954 32.298 30.300 0.075 0.000 1.147 204 R HN 0.634 nan 8.270 nan 0.000 0.447 205 V N 4.441 124.452 119.914 0.162 0.000 2.370 205 V HA 0.385 4.504 4.120 -0.002 0.000 0.283 205 V C 0.129 176.347 176.094 0.206 0.000 1.023 205 V CA -0.760 61.643 62.300 0.172 0.000 0.857 205 V CB 1.367 33.295 31.823 0.175 0.000 0.985 205 V HN 0.579 nan 8.190 nan 0.000 0.443 206 R N 3.707 124.294 120.500 0.144 0.000 2.343 206 R HA 0.592 4.931 4.340 -0.002 0.000 0.320 206 R C -0.958 175.415 176.300 0.122 0.000 0.956 206 R CA -0.447 55.724 56.100 0.119 0.000 0.836 206 R CB 1.885 32.228 30.300 0.071 0.000 1.151 206 R HN 0.620 nan 8.270 nan 0.000 0.450 207 V N -0.058 119.944 119.914 0.147 0.000 2.398 207 V HA 0.701 4.820 4.120 -0.002 0.000 0.282 207 V C 0.684 176.833 176.094 0.092 0.000 1.014 207 V CA -0.002 62.375 62.300 0.129 0.000 0.838 207 V CB 0.930 32.865 31.823 0.187 0.000 1.018 207 V HN 0.955 nan 8.190 nan 0.000 0.432 208 G N 5.641 114.476 108.800 0.057 0.000 2.556 208 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.283 208 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.283 208 G C 0.632 175.545 174.900 0.023 0.000 1.177 208 G CA 0.700 45.822 45.100 0.037 0.000 0.978 208 G HN 0.858 nan 8.290 nan 0.000 0.554 209 R N 1.303 121.809 120.500 0.010 0.000 2.310 209 R HA 0.151 4.490 4.340 -0.002 0.000 0.202 209 R C 0.922 177.198 176.300 -0.039 0.000 0.933 209 R CA 1.103 57.197 56.100 -0.010 0.000 1.054 209 R CB -0.032 30.261 30.300 -0.012 0.000 0.985 209 R HN 0.659 nan 8.270 nan 0.000 0.489 210 K N 0.871 121.241 120.400 -0.050 0.000 2.156 210 K HA 0.331 4.650 4.320 -0.002 0.000 0.250 210 K C -0.788 175.700 176.600 -0.185 0.000 0.955 210 K CA -0.787 55.404 56.287 -0.160 0.000 0.855 210 K CB 2.046 34.401 32.500 -0.242 0.000 1.101 210 K HN -0.186 nan 8.250 nan 0.000 0.434 211 E N 2.313 122.327 120.200 -0.310 0.000 2.248 211 E HA 0.365 4.714 4.350 -0.002 0.000 0.267 211 E C -1.636 174.748 176.600 -0.361 0.000 0.877 211 E CA -0.778 55.502 56.400 -0.200 0.000 0.759 211 E CB 1.025 30.676 29.700 -0.083 0.000 1.182 211 E HN 0.507 nan 8.360 nan 0.000 0.418 212 F N 1.968 121.933 119.950 0.025 0.000 2.561 212 F HA 0.478 5.004 4.527 -0.001 0.000 0.321 212 F C 0.079 175.899 175.800 0.033 0.000 1.065 212 F CA -0.942 57.075 58.000 0.027 0.000 0.934 212 F CB 1.953 40.970 39.000 0.028 0.000 1.215 212 F HN 0.207 nan 8.300 nan 0.000 0.471 213 K N 1.801 122.341 120.400 0.233 0.000 2.265 213 K HA 0.800 5.119 4.320 -0.002 0.000 0.267 213 K C -1.033 175.653 176.600 0.143 0.000 0.994 213 K CA -0.637 55.740 56.287 0.150 0.000 0.860 213 K CB 1.766 34.327 32.500 0.101 0.000 1.099 213 K HN 0.690 nan 8.250 nan 0.000 0.448 214 A N 1.885 124.780 122.820 0.125 0.000 2.386 214 A HA 0.757 5.076 4.320 -0.002 0.000 0.311 214 A C -0.977 176.671 177.584 0.106 0.000 1.068 214 A CA -0.768 51.331 52.037 0.103 0.000 0.743 214 A CB 1.496 20.549 19.000 0.088 0.000 1.258 214 A HN 0.723 nan 8.150 nan 0.000 0.429 215 A N 1.262 124.141 122.820 0.099 0.000 2.331 215 A HA 0.554 4.873 4.320 -0.002 0.000 0.283 215 A C -0.013 177.660 177.584 0.148 0.000 1.142 215 A CA -0.347 51.757 52.037 0.112 0.000 0.812 215 A CB 0.146 19.202 19.000 0.094 0.000 1.074 215 A HN 1.253 nan 8.150 nan 0.000 0.497 216 V N 2.767 122.792 119.914 0.186 0.000 2.390 216 V HA 0.404 4.523 4.120 -0.002 0.000 0.260 216 V C 0.865 177.180 176.094 0.368 0.000 1.043 216 V CA 0.659 63.118 62.300 0.265 0.000 1.047 216 V CB -0.667 31.288 31.823 0.220 0.000 1.066 216 V HN 1.053 nan 8.190 nan 0.000 0.481 217 A N 5.220 128.237 122.820 0.329 0.000 2.359 217 A HA 0.790 5.109 4.320 -0.002 0.000 0.293 217 A C 0.712 178.448 177.584 0.252 0.000 1.179 217 A CA -0.641 51.551 52.037 0.258 0.000 0.878 217 A CB 1.492 20.528 19.000 0.059 0.000 1.383 217 A HN 0.655 nan 8.150 nan 0.000 0.462 218 K N -0.865 119.519 120.400 -0.026 0.000 2.273 218 K HA 0.433 4.752 4.320 -0.002 0.000 0.206 218 K C 0.544 177.001 176.600 -0.238 0.000 1.072 218 K CA 0.912 57.107 56.287 -0.152 0.000 0.953 218 K CB 0.448 32.739 32.500 -0.348 0.000 1.043 218 K HN 0.713 nan 8.250 nan 0.000 0.477 219 A N 0.288 122.941 122.820 -0.280 0.000 2.337 219 A HA 0.473 4.792 4.320 -0.002 0.000 0.331 219 A C 0.172 177.523 177.584 -0.389 0.000 1.137 219 A CA -0.602 51.196 52.037 -0.398 0.000 0.807 219 A CB 0.289 19.157 19.000 -0.219 0.000 1.250 219 A HN 0.104 nan 8.150 nan 0.000 0.468 220 F N 1.374 121.185 119.950 -0.233 0.000 2.154 220 F HA -0.080 4.445 4.527 -0.003 0.000 0.301 220 F C 2.455 178.171 175.800 -0.141 0.000 1.087 220 F CA 2.092 59.958 58.000 -0.223 0.000 1.274 220 F CB -0.668 38.199 39.000 -0.222 0.000 1.009 220 F HN 0.638 nan 8.300 nan 0.000 0.485 221 G N -0.952 107.886 108.800 0.064 0.000 2.776 221 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.209 221 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.209 221 G C 0.915 175.809 174.900 -0.009 0.000 1.145 221 G CA 0.406 45.518 45.100 0.020 0.000 0.791 221 G HN 0.212 nan 8.290 nan 0.000 0.530 222 D N -0.221 120.161 120.400 -0.030 0.000 2.347 222 D HA 0.040 4.679 4.640 -0.002 0.000 0.215 222 D C 1.456 177.755 176.300 -0.001 0.000 0.976 222 D CA 0.559 54.544 54.000 -0.026 0.000 0.884 222 D CB 0.496 41.270 40.800 -0.044 0.000 0.915 222 D HN 0.348 nan 8.370 nan 0.000 0.526 223 V N -2.546 117.371 119.914 0.006 0.000 3.046 223 V HA 0.449 4.568 4.120 -0.002 0.000 0.316 223 V C -0.045 176.057 176.094 0.014 0.000 1.104 223 V CA -1.164 61.146 62.300 0.017 0.000 1.006 223 V CB 2.311 34.148 31.823 0.024 0.000 1.058 223 V HN -0.262 nan 8.190 nan 0.000 0.440 224 D N 1.149 121.558 120.400 0.015 0.000 2.361 224 D HA 0.139 4.778 4.640 -0.002 0.000 0.239 224 D C 0.403 176.708 176.300 0.007 0.000 1.200 224 D CA 0.414 54.420 54.000 0.010 0.000 0.915 224 D CB 1.091 41.898 40.800 0.012 0.000 1.170 224 D HN 0.901 nan 8.370 nan 0.000 0.444 225 T N -0.971 113.584 114.554 0.001 0.000 2.928 225 T HA 0.311 4.660 4.350 -0.002 0.000 0.305 225 T C 1.248 175.946 174.700 -0.003 0.000 1.035 225 T CA 0.928 63.024 62.100 -0.007 0.000 1.145 225 T CB 0.080 68.942 68.868 -0.011 0.000 0.963 225 T HN 0.586 nan 8.240 nan 0.000 0.545 226 G N 3.591 112.385 108.800 -0.010 0.000 2.179 226 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.260 226 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.260 226 G C 0.017 174.918 174.900 0.003 0.000 0.977 226 G CA 0.210 45.307 45.100 -0.006 0.000 0.641 226 G HN 0.744 nan 8.290 nan 0.000 0.533 227 E N -0.002 120.203 120.200 0.008 0.000 2.283 227 E HA 0.629 4.978 4.350 -0.002 0.000 0.271 227 E C 1.031 177.639 176.600 0.013 0.000 1.031 227 E CA -0.625 55.787 56.400 0.019 0.000 0.868 227 E CB 1.261 30.977 29.700 0.027 0.000 1.094 227 E HN 0.366 nan 8.360 nan 0.000 0.401 228 L N 1.330 122.564 121.223 0.018 0.000 2.475 228 L HA 0.410 4.748 4.340 -0.002 0.000 0.253 228 L C -0.030 176.858 176.870 0.031 0.000 1.198 228 L CA -0.461 54.383 54.840 0.006 0.000 0.814 228 L CB 0.200 42.254 42.059 -0.007 0.000 1.134 228 L HN 0.417 nan 8.230 nan 0.000 0.478 229 L N -0.908 120.336 121.223 0.036 0.000 2.731 229 L HA 0.539 4.878 4.340 -0.002 0.000 0.256 229 L C -1.469 175.454 176.870 0.088 0.000 0.947 229 L CA -0.762 54.112 54.840 0.055 0.000 0.914 229 L CB 1.467 43.535 42.059 0.014 0.000 1.470 229 L HN 0.102 nan 8.230 nan 0.000 0.421 230 V N 2.122 122.114 119.914 0.130 0.000 2.384 230 V HA 0.822 4.941 4.120 -0.002 0.000 0.287 230 V C -0.382 175.862 176.094 0.249 0.000 1.020 230 V CA 0.060 62.456 62.300 0.160 0.000 0.850 230 V CB 0.917 32.803 31.823 0.104 0.000 0.987 230 V HN 1.178 nan 8.190 nan 0.000 0.436 231 H N 4.117 123.125 119.070 -0.102 0.000 2.990 231 H HA 0.733 5.288 4.556 -0.002 0.000 0.336 231 H C -3.210 171.610 175.328 -0.847 0.000 1.306 231 H CA -2.267 53.520 56.048 -0.435 0.000 1.118 231 H CB 2.398 31.976 29.762 -0.307 0.000 1.856 231 H HN 0.388 nan 8.280 nan 0.000 0.538 232 P HA 0.136 nan 4.420 nan 0.000 0.288 232 P C -0.966 175.824 177.300 -0.849 0.000 1.267 232 P CA -0.220 62.196 63.100 -1.141 0.000 0.815 232 P CB 1.839 32.982 31.700 -0.929 0.000 0.989 233 D N 0.384 120.481 120.400 -0.505 0.000 2.451 233 D HA 0.040 4.679 4.640 -0.002 0.000 0.259 233 D C 1.165 177.388 176.300 -0.128 0.000 1.201 233 D CA -0.617 53.210 54.000 -0.289 0.000 1.028 233 D CB -0.264 40.482 40.800 -0.090 0.000 1.095 233 D HN 0.248 nan 8.370 nan 0.000 0.539 234 S N -1.864 113.816 115.700 -0.034 0.000 2.584 234 S HA 0.019 4.488 4.470 -0.002 0.000 0.240 234 S C 1.363 175.965 174.600 0.003 0.000 0.975 234 S CA 0.394 58.588 58.200 -0.011 0.000 0.949 234 S CB -0.671 62.542 63.200 0.022 0.000 0.761 234 S HN 0.650 nan 8.310 nan 0.000 0.536 235 A N -0.026 122.815 122.820 0.034 0.000 2.382 235 A HA 0.677 4.995 4.320 -0.002 0.000 0.228 235 A C 1.601 179.145 177.584 -0.067 0.000 1.217 235 A CA 0.325 52.403 52.037 0.068 0.000 0.923 235 A CB -0.321 18.849 19.000 0.283 0.000 0.979 235 A HN 1.436 nan 8.150 nan 0.000 0.515 236 G N -1.533 107.209 108.800 -0.096 0.000 2.175 236 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.244 236 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.244 236 G C -0.058 174.710 174.900 -0.219 0.000 0.982 236 G CA 0.129 45.123 45.100 -0.176 0.000 0.641 236 G HN 0.302 nan 8.290 nan 0.000 0.527 237 F N 0.284 120.240 119.950 0.009 0.000 2.375 237 F HA 0.626 5.152 4.527 -0.003 0.000 0.333 237 F C 0.967 176.753 175.800 -0.024 0.000 1.104 237 F CA -0.916 57.100 58.000 0.028 0.000 1.149 237 F CB 1.191 40.201 39.000 0.017 0.000 1.190 237 F HN 0.098 nan 8.300 nan 0.000 0.533 238 L N 2.972 124.350 121.223 0.258 0.000 2.462 238 L HA 0.182 4.521 4.340 -0.002 0.000 0.272 238 L C -0.203 176.680 176.870 0.022 0.000 1.166 238 L CA 0.212 55.144 54.840 0.153 0.000 0.880 238 L CB 0.260 42.353 42.059 0.057 0.000 1.142 238 L HN 0.701 nan 8.230 nan 0.000 0.473 239 E N 4.987 125.135 120.200 -0.087 0.000 2.256 239 E HA 0.389 4.738 4.350 -0.002 0.000 0.268 239 E C -1.365 175.288 176.600 0.089 0.000 0.877 239 E CA -0.895 55.489 56.400 -0.027 0.000 0.757 239 E CB 1.647 31.302 29.700 -0.076 0.000 1.183 239 E HN 0.550 nan 8.360 nan 0.000 0.418 240 I N 3.141 123.756 120.570 0.076 0.000 2.396 240 I HA 0.564 4.733 4.170 -0.002 0.000 0.292 240 I C 0.046 176.227 176.117 0.106 0.000 0.999 240 I CA 0.008 61.354 61.300 0.077 0.000 1.310 240 I CB 1.665 39.666 38.000 0.002 0.000 1.404 240 I HN 0.595 nan 8.210 nan 0.000 0.496 241 A N 4.827 127.712 122.820 0.108 0.000 2.594 241 A HA 0.879 5.197 4.320 -0.002 0.000 0.291 241 A C -1.558 176.051 177.584 0.042 0.000 1.105 241 A CA -0.613 51.487 52.037 0.105 0.000 0.694 241 A CB 1.655 20.810 19.000 0.258 0.000 1.291 241 A HN 0.324 nan 8.150 nan 0.000 0.410 242 V N 2.063 121.980 119.914 0.005 0.000 2.378 242 V HA 0.273 4.392 4.120 -0.002 0.000 0.288 242 V C 0.116 176.185 176.094 -0.043 0.000 1.016 242 V CA -0.785 61.502 62.300 -0.021 0.000 0.840 242 V CB 1.285 33.081 31.823 -0.044 0.000 0.994 242 V HN 0.917 nan 8.190 nan 0.000 0.431 243 N N 5.155 123.851 118.700 -0.008 0.000 2.374 243 N HA 0.029 4.768 4.740 -0.002 0.000 0.269 243 N C 0.521 175.981 175.510 -0.083 0.000 1.310 243 N CA 0.465 53.498 53.050 -0.027 0.000 0.877 243 N CB -0.204 38.292 38.487 0.016 0.000 1.096 243 N HN 0.711 nan 8.380 nan 0.000 0.484 244 L N 0.795 121.919 121.223 -0.165 0.000 3.678 244 L HA -0.281 4.058 4.340 -0.002 0.000 0.425 244 L C 0.720 177.536 176.870 -0.090 0.000 1.240 244 L CA 0.751 55.508 54.840 -0.137 0.000 0.876 244 L CB -2.150 39.858 42.059 -0.086 0.000 1.766 244 L HN 0.801 nan 8.230 nan 0.000 0.917 245 G N -1.425 107.317 108.800 -0.097 0.000 2.706 245 G HA2 0.480 4.439 3.960 -0.002 0.000 0.307 245 G HA3 0.480 4.439 3.960 -0.002 0.000 0.307 245 G C -1.887 172.987 174.900 -0.042 0.000 1.307 245 G CA -0.195 44.873 45.100 -0.054 0.000 0.790 245 G HN 0.028 nan 8.290 nan 0.000 0.503 246 D N 0.135 120.518 120.400 -0.029 0.000 2.461 246 D HA 0.522 5.161 4.640 -0.002 0.000 0.240 246 D C 1.210 177.487 176.300 -0.038 0.000 1.094 246 D CA 0.072 54.060 54.000 -0.020 0.000 0.868 246 D CB 1.491 42.283 40.800 -0.014 0.000 1.062 246 D HN 0.428 nan 8.370 nan 0.000 0.530 247 A N 2.879 125.676 122.820 -0.038 0.000 1.908 247 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 247 A C 2.146 179.681 177.584 -0.081 0.000 1.181 247 A CA 2.125 54.120 52.037 -0.071 0.000 0.627 247 A CB -0.513 18.462 19.000 -0.041 0.000 0.818 247 A HN 0.617 nan 8.150 nan 0.000 0.445 248 S N -0.228 115.445 115.700 -0.046 0.000 2.383 248 S HA -0.289 4.180 4.470 -0.002 0.000 0.229 248 S C 1.935 176.511 174.600 -0.040 0.000 1.030 248 S CA 1.625 59.800 58.200 -0.041 0.000 1.002 248 S CB -0.590 62.593 63.200 -0.027 0.000 0.829 248 S HN 0.722 nan 8.310 nan 0.000 0.467 249 Q N 0.446 120.225 119.800 -0.035 0.000 2.096 249 Q HA 0.064 4.403 4.340 -0.002 0.000 0.197 249 Q C 2.495 178.480 176.000 -0.025 0.000 0.964 249 Q CA 1.295 57.084 55.803 -0.022 0.000 0.838 249 Q CB -0.426 28.303 28.738 -0.015 0.000 0.906 249 Q HN 0.481 nan 8.270 nan 0.000 0.444 250 V N 1.510 121.387 119.914 -0.062 0.000 2.295 250 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 250 V C 2.144 178.147 176.094 -0.151 0.000 1.049 250 V CA 1.630 63.877 62.300 -0.087 0.000 1.024 250 V CB -0.421 31.313 31.823 -0.149 0.000 0.648 250 V HN 0.331 nan 8.190 nan 0.000 0.447 251 L N -0.477 120.585 121.223 -0.268 0.000 2.270 251 L HA 0.101 4.440 4.340 -0.002 0.000 0.210 251 L C 1.436 178.321 176.870 0.025 0.000 1.104 251 L CA 0.902 55.572 54.840 -0.284 0.000 0.804 251 L CB -0.252 41.627 42.059 -0.300 0.000 0.937 251 L HN 0.497 nan 8.230 nan 0.000 0.450 252 S N 0.127 115.829 115.700 0.003 0.000 3.791 252 S HA -0.107 4.362 4.470 -0.002 0.000 0.393 252 S C -0.204 174.413 174.600 0.029 0.000 0.936 252 S CA 0.325 58.544 58.200 0.031 0.000 1.234 252 S CB -1.441 61.801 63.200 0.069 0.000 0.891 252 S HN 0.316 nan 8.310 nan 0.000 0.519 253 V N -0.597 119.319 119.914 0.005 0.000 3.113 253 V HA 0.990 5.109 4.120 -0.002 0.000 0.316 253 V C -0.314 175.774 176.094 -0.009 0.000 1.125 253 V CA -0.415 61.887 62.300 0.004 0.000 1.026 253 V CB 2.009 33.831 31.823 -0.001 0.000 1.080 253 V HN 0.725 nan 8.190 nan 0.000 0.444 254 K N -0.217 120.176 120.400 -0.010 0.000 2.466 254 K HA 0.617 4.936 4.320 -0.002 0.000 0.260 254 K C -0.863 175.720 176.600 -0.028 0.000 1.011 254 K CA -0.848 55.428 56.287 -0.018 0.000 0.871 254 K CB 2.265 34.758 32.500 -0.012 0.000 1.404 254 K HN 0.728 nan 8.250 nan 0.000 0.450 255 E N -0.024 120.154 120.200 -0.037 0.000 2.452 255 E HA 0.116 4.465 4.350 -0.002 0.000 0.261 255 E C 0.628 177.204 176.600 -0.040 0.000 0.987 255 E CA 1.293 57.660 56.400 -0.054 0.000 0.926 255 E CB 0.242 29.907 29.700 -0.059 0.000 0.934 255 E HN 0.904 nan 8.360 nan 0.000 0.452 256 G N 2.989 111.758 108.800 -0.051 0.000 2.258 256 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.233 256 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.233 256 G C -0.064 174.825 174.900 -0.019 0.000 1.006 256 G CA -0.035 45.047 45.100 -0.029 0.000 0.620 256 G HN 0.575 nan 8.290 nan 0.000 0.511 257 D N 1.288 121.677 120.400 -0.018 0.000 2.414 257 D HA 0.423 5.062 4.640 -0.002 0.000 0.242 257 D C 0.655 176.953 176.300 -0.004 0.000 1.129 257 D CA 0.140 54.136 54.000 -0.005 0.000 0.885 257 D CB 0.922 41.722 40.800 -0.000 0.000 1.198 257 D HN 0.571 nan 8.370 nan 0.000 0.437 258 E N 1.551 121.756 120.200 0.007 0.000 2.338 258 E HA 0.336 4.685 4.350 -0.002 0.000 0.272 258 E C -0.661 175.952 176.600 0.021 0.000 1.029 258 E CA -0.321 56.086 56.400 0.012 0.000 0.872 258 E CB 0.589 30.300 29.700 0.017 0.000 1.015 258 E HN 0.354 nan 8.360 nan 0.000 0.417 259 I N 3.419 124.002 120.570 0.022 0.000 2.582 259 I HA 0.285 4.454 4.170 -0.002 0.000 0.292 259 I C -0.569 175.573 176.117 0.041 0.000 1.066 259 I CA -0.704 60.615 61.300 0.032 0.000 1.053 259 I CB 2.098 40.109 38.000 0.019 0.000 1.241 259 I HN 0.611 nan 8.210 nan 0.000 0.421 260 E N 6.770 127.003 120.200 0.055 0.000 2.248 260 E HA 0.647 4.996 4.350 -0.002 0.000 0.267 260 E C -1.682 174.965 176.600 0.079 0.000 0.877 260 E CA -0.596 55.841 56.400 0.062 0.000 0.759 260 E CB 2.230 31.963 29.700 0.054 0.000 1.182 260 E HN 0.488 nan 8.360 nan 0.000 0.418 261 I N 4.004 124.632 120.570 0.097 0.000 2.436 261 I HA 0.439 4.607 4.170 -0.002 0.000 0.289 261 I C -0.696 175.502 176.117 0.135 0.000 1.010 261 I CA -0.829 60.550 61.300 0.132 0.000 1.098 261 I CB 1.543 39.647 38.000 0.174 0.000 1.266 261 I HN 0.593 nan 8.210 nan 0.000 0.434 262 C N 4.201 123.568 119.300 0.112 0.000 2.971 262 C HA 0.586 5.045 4.460 -0.002 0.000 0.310 262 C C 0.525 175.556 174.990 0.067 0.000 1.285 262 C CA -1.007 58.055 59.018 0.074 0.000 1.593 262 C CB 2.077 29.847 27.740 0.050 0.000 2.076 262 C HN 0.768 nan 8.230 nan 0.000 0.472 263 R N 0.000 120.517 120.500 0.029 0.000 2.786 263 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 263 R CA 0.000 56.109 56.100 0.014 0.000 0.921 263 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 263 R HN 0.000 nan 8.270 nan 0.000 0.535