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 2g8s_1_B DATA FIRST_RESID 4 DATA SEQUENCE TVNVEVLQDK LDHPWALAFL PDNHGXLITL RGGELRHWQA GKGLSAPLSG DATA SEQUENCE VPDVWAHGQG GLLDVVLAPD FAQSRRIWLS YSEVGDDGKA GTAVGYGRLS DATA SEQUENCE DDLSKVTDFR TVFRQXPKLS TGNHFGGRLV FDGKGYLFIA LGENNQRPTA DATA SEQUENCE QDLDKLQGKL VRLTDQGEIP DDNPFIKESG VRAEIWSYGI RNPQGXAXNP DATA SEQUENCE WSNALWLNEH GPRGGDEINI PQKGKNYGWP LATWGINYSG FKIPEAKGEI DATA SEQUENCE VAGTEQPVFY WKDSPAVSGX AFYNSDKFPQ WQQKLFIGAL KDKDVIVXSV DATA SEQUENCE NGDKVTEDGR ILTDRGQRIR DVRTGPDGYL YVLTDESSGE LLKVSPR 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.691 174.700 -0.015 0.000 1.109 4 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 4 T CB 0.000 68.881 68.868 0.022 0.000 0.612 5 V N -0.323 119.586 119.914 -0.008 0.000 2.914 5 V HA 0.830 4.950 4.120 -0.000 0.000 0.314 5 V C -1.039 175.025 176.094 -0.050 0.000 1.084 5 V CA -1.248 61.034 62.300 -0.030 0.000 0.963 5 V CB 1.914 33.769 31.823 0.054 0.000 1.025 5 V HN 0.242 nan 8.190 nan 0.000 0.432 6 N N 1.444 120.092 118.700 -0.087 0.000 2.499 6 N HA 0.652 5.392 4.740 -0.000 0.000 0.281 6 N C -0.904 174.583 175.510 -0.039 0.000 1.098 6 N CA -0.167 52.847 53.050 -0.060 0.000 0.979 6 N CB 1.835 40.281 38.487 -0.068 0.000 1.121 6 N HN 0.689 nan 8.380 nan 0.000 0.466 7 V N 1.248 121.145 119.914 -0.029 0.000 2.525 7 V HA 0.285 4.404 4.120 -0.000 0.000 0.299 7 V C -0.107 175.967 176.094 -0.035 0.000 1.034 7 V CA -0.814 61.466 62.300 -0.034 0.000 0.863 7 V CB 1.981 33.785 31.823 -0.033 0.000 0.999 7 V HN 0.618 nan 8.190 nan 0.000 0.423 8 E N 3.700 123.871 120.200 -0.048 0.000 2.158 8 E HA 0.556 4.906 4.350 -0.000 0.000 0.271 8 E C -1.302 175.260 176.600 -0.063 0.000 0.911 8 E CA -0.619 55.753 56.400 -0.047 0.000 0.767 8 E CB 2.067 31.738 29.700 -0.049 0.000 1.120 8 E HN 0.484 nan 8.360 nan 0.000 0.405 9 V N 7.205 127.091 119.914 -0.048 0.000 2.387 9 V HA 0.035 4.155 4.120 -0.000 0.000 0.260 9 V C 1.249 177.306 176.094 -0.062 0.000 1.054 9 V CA 0.139 62.403 62.300 -0.061 0.000 0.967 9 V CB 0.576 32.374 31.823 -0.041 0.000 1.036 9 V HN 0.859 nan 8.190 nan 0.000 0.481 10 L N 2.805 123.944 121.223 -0.140 0.000 2.162 10 L HA 0.130 4.470 4.340 -0.000 0.000 0.205 10 L C 0.931 177.704 176.870 -0.162 0.000 1.086 10 L CA 0.845 55.571 54.840 -0.190 0.000 0.778 10 L CB 0.078 41.806 42.059 -0.552 0.000 0.928 10 L HN 0.655 nan 8.230 nan 0.000 0.446 11 Q N 0.268 119.927 119.800 -0.234 0.000 2.295 11 Q HA 0.237 4.577 4.340 -0.000 0.000 0.268 11 Q C -1.678 174.270 176.000 -0.087 0.000 1.010 11 Q CA -0.738 54.990 55.803 -0.126 0.000 0.856 11 Q CB 1.852 30.423 28.738 -0.278 0.000 1.349 11 Q HN 0.159 nan 8.270 nan 0.000 0.412 12 D N 1.729 122.114 120.400 -0.026 0.000 2.592 12 D HA 0.441 5.081 4.640 -0.000 0.000 0.259 12 D C -0.621 175.667 176.300 -0.021 0.000 1.144 12 D CA -0.442 53.540 54.000 -0.030 0.000 1.080 12 D CB 0.646 41.435 40.800 -0.018 0.000 1.225 12 D HN 0.699 nan 8.370 nan 0.000 0.619 13 K N -1.285 119.098 120.400 -0.029 0.000 3.160 13 K HA -0.154 4.165 4.320 -0.000 0.000 0.280 13 K C -0.485 176.091 176.600 -0.039 0.000 1.154 13 K CA 0.275 56.543 56.287 -0.032 0.000 0.822 13 K CB -1.804 30.687 32.500 -0.015 0.000 1.239 13 K HN 0.407 nan 8.250 nan 0.000 0.489 14 L N 1.474 122.669 121.223 -0.048 0.000 2.315 14 L HA 0.133 4.473 4.340 -0.000 0.000 0.283 14 L C 0.627 177.447 176.870 -0.083 0.000 1.089 14 L CA -0.511 54.303 54.840 -0.044 0.000 0.833 14 L CB 0.509 42.546 42.059 -0.036 0.000 1.170 14 L HN 0.006 nan 8.230 nan 0.000 0.442 15 D N 4.763 125.113 120.400 -0.083 0.000 2.383 15 D HA -0.007 4.633 4.640 -0.000 0.000 0.245 15 D C 0.253 176.507 176.300 -0.077 0.000 1.263 15 D CA 0.035 53.936 54.000 -0.166 0.000 0.936 15 D CB -0.010 40.729 40.800 -0.102 0.000 1.053 15 D HN 0.387 nan 8.370 nan 0.000 0.507 16 H N 1.440 120.528 119.070 0.029 0.000 2.591 16 H HA -0.128 4.428 4.556 -0.000 0.000 0.325 16 H C -2.137 173.245 175.328 0.091 0.000 1.096 16 H CA 0.194 56.277 56.048 0.058 0.000 1.108 16 H CB -1.486 28.316 29.762 0.066 0.000 1.590 16 H HN 0.471 nan 8.280 nan 0.000 0.399 17 P HA -0.071 nan 4.420 nan 0.000 0.269 17 P C 0.540 177.966 177.300 0.210 0.000 1.209 17 P CA 0.185 63.368 63.100 0.138 0.000 0.776 17 P CB 0.927 32.658 31.700 0.052 0.000 0.876 18 W N 2.668 123.986 121.300 0.031 0.000 3.063 18 W HA 0.478 5.138 4.660 0.000 0.000 0.246 18 W C -0.099 176.431 176.519 0.018 0.000 1.145 18 W CA 0.844 58.209 57.345 0.033 0.000 1.510 18 W CB 0.735 30.220 29.460 0.042 0.000 0.904 18 W HN 0.491 nan 8.180 nan 0.000 0.679 19 A N 0.569 123.539 122.820 0.250 0.000 2.609 19 A HA 0.669 4.989 4.320 -0.000 0.000 0.291 19 A C -1.879 175.729 177.584 0.040 0.000 1.096 19 A CA -0.558 51.558 52.037 0.131 0.000 0.684 19 A CB 0.866 20.054 19.000 0.313 0.000 1.282 19 A HN 0.378 nan 8.150 nan 0.000 0.412 20 L N -1.879 119.306 121.223 -0.064 0.000 2.371 20 L HA 1.061 5.401 4.340 -0.000 0.000 0.262 20 L C -0.361 176.354 176.870 -0.258 0.000 1.006 20 L CA -0.735 54.001 54.840 -0.174 0.000 0.818 20 L CB 1.939 43.819 42.059 -0.297 0.000 1.354 20 L HN 1.473 nan 8.230 nan 0.000 0.415 21 A N 1.600 124.261 122.820 -0.265 0.000 2.374 21 A HA 0.813 5.133 4.320 -0.000 0.000 0.305 21 A C -1.273 176.129 177.584 -0.303 0.000 1.053 21 A CA -0.315 51.568 52.037 -0.258 0.000 0.726 21 A CB 0.579 19.530 19.000 -0.082 0.000 1.229 21 A HN 0.547 nan 8.150 nan 0.000 0.431 22 F N 2.086 121.995 119.950 -0.068 0.000 2.438 22 F HA 0.385 4.912 4.527 -0.000 0.000 0.356 22 F C 0.513 176.253 175.800 -0.100 0.000 1.099 22 F CA -0.071 57.881 58.000 -0.080 0.000 1.185 22 F CB 0.708 39.648 39.000 -0.099 0.000 1.115 22 F HN 0.361 nan 8.300 nan 0.000 0.526 23 L N 6.023 127.323 121.223 0.128 0.000 2.371 23 L HA 0.357 4.697 4.340 -0.000 0.000 0.272 23 L C -1.845 175.092 176.870 0.110 0.000 1.124 23 L CA -1.976 52.886 54.840 0.035 0.000 0.816 23 L CB 0.641 42.770 42.059 0.116 0.000 1.129 23 L HN 0.393 nan 8.230 nan 0.000 0.448 24 P HA 0.024 nan 4.420 nan 0.000 0.273 24 P C -0.653 176.772 177.300 0.207 0.000 1.250 24 P CA -0.124 63.055 63.100 0.132 0.000 0.793 24 P CB 0.426 32.219 31.700 0.154 0.000 1.011 25 D N -0.804 119.692 120.400 0.160 0.000 2.772 25 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 25 D C 0.184 176.563 176.300 0.131 0.000 1.143 25 D CA 1.123 55.223 54.000 0.167 0.000 0.700 25 D CB -2.116 38.826 40.800 0.237 0.000 1.076 25 D HN 0.579 nan 8.370 nan 0.000 0.430 26 N N -0.814 117.942 118.700 0.092 0.000 2.725 26 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 26 N C 0.086 175.593 175.510 -0.004 0.000 1.103 26 N CA 0.905 53.976 53.050 0.035 0.000 0.707 26 N CB -1.095 37.382 38.487 -0.017 0.000 1.043 26 N HN 0.592 nan 8.380 nan 0.000 0.553 27 H N -0.715 118.414 119.070 0.098 0.000 2.536 27 H HA 0.337 4.893 4.556 0.000 0.000 0.276 27 H C 1.655 177.125 175.328 0.236 0.000 1.019 27 H CA 0.996 57.124 56.048 0.133 0.000 1.159 27 H CB -0.079 29.749 29.762 0.111 0.000 1.373 27 H HN 0.582 nan 8.280 nan 0.000 0.584 31 I N 0.986 121.598 120.570 0.071 0.000 2.533 31 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 31 I C 0.008 176.169 176.117 0.073 0.000 1.056 31 I CA -0.573 60.756 61.300 0.049 0.000 1.057 31 I CB 2.557 40.578 38.000 0.035 0.000 1.240 31 I HN 0.590 nan 8.210 nan 0.000 0.423 32 T N 4.531 119.142 114.554 0.096 0.000 2.856 32 T HA 0.564 4.914 4.350 -0.000 0.000 0.292 32 T C -0.407 174.363 174.700 0.117 0.000 0.980 32 T CA -0.727 61.436 62.100 0.105 0.000 1.091 32 T CB 1.148 70.099 68.868 0.140 0.000 0.936 32 T HN 0.166 nan 8.240 nan 0.000 0.503 33 L N 3.394 124.665 121.223 0.080 0.000 2.296 33 L HA 0.470 4.810 4.340 -0.000 0.000 0.286 33 L C 1.544 178.456 176.870 0.070 0.000 1.023 33 L CA -0.508 54.383 54.840 0.086 0.000 0.812 33 L CB 1.327 43.416 42.059 0.050 0.000 1.223 33 L HN 0.863 nan 8.230 nan 0.000 0.421 34 R N 2.467 123.035 120.500 0.113 0.000 2.152 34 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 34 R C 1.742 178.028 176.300 -0.023 0.000 1.117 34 R CA 1.496 57.621 56.100 0.041 0.000 0.981 34 R CB 0.094 30.447 30.300 0.088 0.000 0.870 34 R HN 0.924 nan 8.270 nan 0.000 0.451 35 G N -1.321 107.482 108.800 0.004 0.000 2.498 35 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.219 35 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.219 35 G C 0.869 175.726 174.900 -0.071 0.000 1.119 35 G CA 0.740 45.814 45.100 -0.044 0.000 0.766 35 G HN 0.567 nan 8.290 nan 0.000 0.552 36 G N -1.066 107.698 108.800 -0.060 0.000 2.321 36 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.174 36 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.174 36 G C -0.209 174.644 174.900 -0.078 0.000 1.008 36 G CA -0.212 44.837 45.100 -0.086 0.000 0.739 36 G HN 0.468 nan 8.290 nan 0.000 0.502 37 E N -0.020 120.154 120.200 -0.043 0.000 2.179 37 E HA 0.621 4.971 4.350 -0.000 0.000 0.275 37 E C -0.914 175.680 176.600 -0.010 0.000 0.945 37 E CA -0.885 55.498 56.400 -0.029 0.000 0.792 37 E CB 2.508 32.203 29.700 -0.009 0.000 1.125 37 E HN 0.130 nan 8.360 nan 0.000 0.397 38 L N 3.540 124.756 121.223 -0.012 0.000 2.296 38 L HA 0.433 4.773 4.340 -0.000 0.000 0.286 38 L C -0.866 176.032 176.870 0.047 0.000 1.023 38 L CA -0.022 54.830 54.840 0.019 0.000 0.812 38 L CB 0.730 42.792 42.059 0.004 0.000 1.223 38 L HN 0.466 nan 8.230 nan 0.000 0.421 39 R N 2.848 123.395 120.500 0.078 0.000 2.837 39 R HA 0.437 4.777 4.340 -0.000 0.000 0.271 39 R C -1.247 175.158 176.300 0.176 0.000 0.993 39 R CA -0.926 55.240 56.100 0.111 0.000 0.931 39 R CB 1.841 32.198 30.300 0.095 0.000 1.206 39 R HN 0.668 nan 8.270 nan 0.000 0.474 40 H N 0.920 120.043 119.070 0.087 0.000 2.459 40 H HA 0.206 4.762 4.556 0.000 0.000 0.332 40 H C -1.435 173.989 175.328 0.159 0.000 1.094 40 H CA -0.581 55.532 56.048 0.108 0.000 1.224 40 H CB 1.348 31.152 29.762 0.070 0.000 1.449 40 H HN 0.617 nan 8.280 nan 0.000 0.484 41 W N 5.752 126.789 121.300 -0.438 0.000 2.632 41 W HA 0.345 5.005 4.660 -0.000 0.000 0.328 41 W C -1.448 174.746 176.519 -0.542 0.000 1.044 41 W CA -0.550 56.554 57.345 -0.400 0.000 1.225 41 W CB 1.350 30.715 29.460 -0.159 0.000 1.396 41 W HN 0.614 nan 8.180 nan 0.000 0.499 42 Q N 4.125 123.102 119.800 -1.372 0.000 2.309 42 Q HA 0.577 4.917 4.340 -0.000 0.000 0.273 42 Q C -0.713 174.407 176.000 -1.466 0.000 1.040 42 Q CA -0.846 54.285 55.803 -1.121 0.000 0.834 42 Q CB 2.108 30.546 28.738 -0.499 0.000 1.345 42 Q HN 0.666 nan 8.270 nan 0.000 0.414 43 A N 1.442 123.581 122.820 -1.135 0.000 2.566 43 A HA 0.389 4.708 4.320 -0.000 0.000 0.245 43 A C 1.200 178.559 177.584 -0.374 0.000 1.056 43 A CA 1.390 53.064 52.037 -0.604 0.000 0.757 43 A CB -0.769 18.140 19.000 -0.152 0.000 0.979 43 A HN 1.358 nan 8.150 nan 0.000 0.508 44 G N 2.176 110.816 108.800 -0.267 0.000 2.234 44 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 44 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 44 G C 0.935 175.726 174.900 -0.180 0.000 0.987 44 G CA 0.946 45.948 45.100 -0.164 0.000 0.625 44 G HN 0.785 nan 8.290 nan 0.000 0.532 45 K N 0.037 120.261 120.400 -0.293 0.000 2.350 45 K HA 0.457 4.777 4.320 -0.000 0.000 0.196 45 K C 1.672 178.120 176.600 -0.254 0.000 1.084 45 K CA 0.689 56.834 56.287 -0.237 0.000 0.967 45 K CB 0.682 33.046 32.500 -0.226 0.000 0.950 45 K HN 1.385 nan 8.250 nan 0.000 0.512 46 G N 1.832 110.371 108.800 -0.436 0.000 2.553 46 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.242 46 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.242 46 G C -1.168 173.574 174.900 -0.263 0.000 1.277 46 G CA -0.398 44.538 45.100 -0.273 0.000 0.910 46 G HN 0.114 nan 8.290 nan 0.000 0.576 47 L N 1.298 122.544 121.223 0.038 0.000 2.282 47 L HA 0.684 5.024 4.340 -0.000 0.000 0.288 47 L C 1.247 178.147 176.870 0.049 0.000 1.033 47 L CA 0.514 55.420 54.840 0.110 0.000 0.807 47 L CB 1.305 43.480 42.059 0.193 0.000 1.209 47 L HN 1.441 nan 8.230 nan 0.000 0.423 48 S N 4.175 119.911 115.700 0.059 0.000 2.608 48 S HA 0.738 5.208 4.470 -0.000 0.000 0.261 48 S C 0.440 175.079 174.600 0.064 0.000 1.314 48 S CA -0.334 57.912 58.200 0.076 0.000 0.992 48 S CB 0.755 64.040 63.200 0.142 0.000 0.935 48 S HN 1.028 nan 8.310 nan 0.000 0.564 49 A N 1.439 124.289 122.820 0.050 0.000 2.386 49 A HA 0.524 4.844 4.320 -0.000 0.000 0.246 49 A C -2.386 175.221 177.584 0.039 0.000 1.089 49 A CA -1.355 50.704 52.037 0.035 0.000 0.790 49 A CB -1.199 17.815 19.000 0.023 0.000 1.042 49 A HN 0.727 nan 8.150 nan 0.000 0.497 50 P HA 0.209 nan 4.420 nan 0.000 0.265 50 P C -0.683 176.624 177.300 0.011 0.000 1.193 50 P CA -0.039 63.071 63.100 0.015 0.000 0.765 50 P CB 0.204 31.902 31.700 -0.004 0.000 0.823 51 L N 2.193 123.424 121.223 0.014 0.000 2.439 51 L HA 0.172 4.512 4.340 -0.000 0.000 0.269 51 L C 1.149 178.007 176.870 -0.020 0.000 1.179 51 L CA 0.700 55.543 54.840 0.005 0.000 0.828 51 L CB -0.014 42.054 42.059 0.015 0.000 1.106 51 L HN 0.423 nan 8.230 nan 0.000 0.467 52 S N 0.504 116.193 115.700 -0.019 0.000 2.652 52 S HA 0.641 5.111 4.470 -0.000 0.000 0.270 52 S C 0.882 175.457 174.600 -0.043 0.000 1.243 52 S CA -0.091 58.090 58.200 -0.033 0.000 0.999 52 S CB 1.330 64.517 63.200 -0.022 0.000 0.973 52 S HN 1.287 nan 8.310 nan 0.000 0.544 53 G N -0.272 108.492 108.800 -0.060 0.000 2.157 53 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.248 53 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.248 53 G C -0.057 174.747 174.900 -0.160 0.000 0.979 53 G CA -0.019 45.042 45.100 -0.065 0.000 0.650 53 G HN 1.138 nan 8.290 nan 0.000 0.529 54 V N 2.870 122.652 119.914 -0.219 0.000 2.546 54 V HA 0.484 4.604 4.120 -0.000 0.000 0.284 54 V C -0.836 174.970 176.094 -0.480 0.000 1.050 54 V CA -1.259 60.808 62.300 -0.388 0.000 0.981 54 V CB 1.321 32.985 31.823 -0.265 0.000 0.990 54 V HN 0.276 nan 8.190 nan 0.000 0.474 55 P HA 0.133 nan 4.420 nan 0.000 0.269 55 P C -0.723 176.265 177.300 -0.519 0.000 1.215 55 P CA -0.409 62.269 63.100 -0.704 0.000 0.780 55 P CB 0.553 31.547 31.700 -1.178 0.000 0.898 56 D N 0.154 120.359 120.400 -0.324 0.000 2.414 56 D HA 0.203 4.843 4.640 -0.000 0.000 0.242 56 D C 0.289 176.485 176.300 -0.173 0.000 1.129 56 D CA 0.199 54.089 54.000 -0.184 0.000 0.885 56 D CB 0.620 41.379 40.800 -0.068 0.000 1.198 56 D HN 0.184 nan 8.370 nan 0.000 0.437 57 V N -0.664 119.209 119.914 -0.068 0.000 3.074 57 V HA 0.556 4.676 4.120 -0.000 0.000 0.314 57 V C -1.305 174.882 176.094 0.155 0.000 1.117 57 V CA -1.243 61.098 62.300 0.069 0.000 1.014 57 V CB 2.175 33.992 31.823 -0.010 0.000 1.057 57 V HN 0.549 nan 8.190 nan 0.000 0.438 58 W N 3.529 124.834 121.300 0.008 0.000 2.292 58 W HA 0.752 5.412 4.660 -0.000 0.000 0.352 58 W C 0.330 176.819 176.519 -0.050 0.000 0.962 58 W CA -0.460 56.912 57.345 0.046 0.000 1.496 58 W CB 0.573 30.090 29.460 0.096 0.000 1.381 58 W HN 0.949 nan 8.180 nan 0.000 0.363 59 A N 6.229 128.816 122.820 -0.388 0.000 3.015 59 A HA 0.326 4.646 4.320 -0.000 0.000 0.293 59 A C -0.751 176.274 177.584 -0.932 0.000 1.572 59 A CA -0.050 51.690 52.037 -0.496 0.000 1.274 59 A CB -0.518 18.267 19.000 -0.358 0.000 1.156 59 A HN 0.620 nan 8.150 nan 0.000 0.562 60 H N -0.095 118.616 119.070 -0.599 0.000 2.851 60 H HA 0.520 5.076 4.556 -0.000 0.000 0.372 60 H C 0.991 176.158 175.328 -0.269 0.000 1.158 60 H CA 0.157 55.826 56.048 -0.630 0.000 1.159 60 H CB 1.775 30.763 29.762 -1.291 0.000 1.757 60 H HN 0.881 nan 8.280 nan 0.000 0.546 61 G N 1.727 110.523 108.800 -0.007 0.000 2.622 61 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.307 61 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.307 61 G C 0.713 175.683 174.900 0.117 0.000 1.226 61 G CA 0.745 45.904 45.100 0.098 0.000 0.997 61 G HN 0.646 nan 8.290 nan 0.000 0.551 62 Q N 1.308 121.264 119.800 0.260 0.000 2.403 62 Q HA 0.329 4.669 4.340 -0.000 0.000 0.203 62 Q C 1.512 177.673 176.000 0.268 0.000 0.932 62 Q CA 0.338 56.312 55.803 0.286 0.000 0.945 62 Q CB 0.331 29.296 28.738 0.380 0.000 1.045 62 Q HN 0.747 nan 8.270 nan 0.000 0.511 63 G N -0.546 108.384 108.800 0.216 0.000 2.535 63 G HA2 0.606 4.566 3.960 -0.000 0.000 0.303 63 G HA3 0.606 4.566 3.960 -0.000 0.000 0.303 63 G C 0.057 174.837 174.900 -0.199 0.000 1.237 63 G CA 0.213 45.213 45.100 -0.167 0.000 0.986 63 G HN 0.284 nan 8.290 nan 0.000 0.494 64 G N -1.559 107.082 108.800 -0.265 0.000 2.240 64 G HA2 0.340 4.300 3.960 -0.000 0.000 0.199 64 G HA3 0.340 4.300 3.960 -0.000 0.000 0.199 64 G C -1.381 173.419 174.900 -0.167 0.000 1.342 64 G CA -0.175 44.819 45.100 -0.177 0.000 1.145 64 G HN 1.304 nan 8.290 nan 0.000 0.477 65 L N 1.844 122.979 121.223 -0.148 0.000 2.290 65 L HA 0.760 5.100 4.340 -0.000 0.000 0.284 65 L C 0.650 177.369 176.870 -0.253 0.000 1.078 65 L CA -0.096 54.666 54.840 -0.130 0.000 0.815 65 L CB 0.496 42.500 42.059 -0.091 0.000 1.162 65 L HN 0.623 nan 8.230 nan 0.000 0.435 66 L N 1.833 122.852 121.223 -0.340 0.000 2.956 66 L HA 0.425 4.765 4.340 -0.000 0.000 0.188 66 L C 0.026 176.798 176.870 -0.164 0.000 1.348 66 L CA -0.658 53.686 54.840 -0.827 0.000 2.334 66 L CB -0.230 41.094 42.059 -1.224 0.000 2.247 66 L HN 0.465 nan 8.230 nan 0.000 1.007 67 D N 0.117 120.513 120.400 -0.006 0.000 2.313 67 D HA 0.342 4.982 4.640 -0.000 0.000 0.247 67 D C -1.026 175.431 176.300 0.262 0.000 1.094 67 D CA 0.123 54.326 54.000 0.338 0.000 0.925 67 D CB 2.064 43.088 40.800 0.374 0.000 1.188 67 D HN -0.057 nan 8.370 nan 0.000 0.430 68 V N 3.274 123.341 119.914 0.256 0.000 2.525 68 V HA 0.566 4.686 4.120 -0.000 0.000 0.299 68 V C -1.301 174.923 176.094 0.217 0.000 1.034 68 V CA -0.341 62.096 62.300 0.229 0.000 0.863 68 V CB 1.632 33.552 31.823 0.162 0.000 0.999 68 V HN 0.315 nan 8.190 nan 0.000 0.423 69 V N 7.220 127.310 119.914 0.292 0.000 2.760 69 V HA 0.486 4.606 4.120 -0.000 0.000 0.309 69 V C -0.218 176.075 176.094 0.332 0.000 1.077 69 V CA -0.734 61.736 62.300 0.284 0.000 0.910 69 V CB 2.025 34.044 31.823 0.326 0.000 1.008 69 V HN 0.818 nan 8.190 nan 0.000 0.424 70 L N 3.431 124.755 121.223 0.169 0.000 2.397 70 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 70 L C 0.985 177.909 176.870 0.091 0.000 1.148 70 L CA -0.145 54.759 54.840 0.107 0.000 0.825 70 L CB 0.853 42.789 42.059 -0.204 0.000 1.117 70 L HN 0.829 nan 8.230 nan 0.000 0.456 71 A N 4.496 127.399 122.820 0.138 0.000 2.466 71 A HA 0.238 4.558 4.320 -0.000 0.000 0.238 71 A C -1.482 175.903 177.584 -0.333 0.000 1.074 71 A CA -0.920 50.939 52.037 -0.297 0.000 0.774 71 A CB -0.133 18.863 19.000 -0.006 0.000 1.015 71 A HN 0.646 nan 8.150 nan 0.000 0.498 72 P HA -0.141 nan 4.420 nan 0.000 0.218 72 P C 0.422 177.648 177.300 -0.123 0.000 1.148 72 P CA 1.686 64.607 63.100 -0.299 0.000 0.822 72 P CB 0.037 31.546 31.700 -0.319 0.000 0.784 73 D N -1.509 118.820 120.400 -0.117 0.000 2.434 73 D HA -0.045 4.595 4.640 -0.000 0.000 0.232 73 D C 1.324 177.622 176.300 -0.005 0.000 1.166 73 D CA -0.680 53.287 54.000 -0.055 0.000 0.830 73 D CB -1.332 39.420 40.800 -0.081 0.000 0.960 73 D HN 0.108 nan 8.370 nan 0.000 0.497 74 F N 2.121 122.019 119.950 -0.085 0.000 2.147 74 F HA -0.249 4.278 4.527 0.000 0.000 0.301 74 F C 2.281 178.058 175.800 -0.038 0.000 1.084 74 F CA 1.901 59.873 58.000 -0.047 0.000 1.268 74 F CB -0.177 38.809 39.000 -0.022 0.000 1.009 74 F HN 0.127 nan 8.300 nan 0.000 0.486 75 A N -0.556 122.309 122.820 0.075 0.000 1.997 75 A HA -0.289 4.031 4.320 -0.000 0.000 0.221 75 A C 1.948 179.452 177.584 -0.134 0.000 1.172 75 A CA 2.316 54.348 52.037 -0.009 0.000 0.645 75 A CB -0.620 18.404 19.000 0.040 0.000 0.813 75 A HN 0.590 nan 8.150 nan 0.000 0.454 76 Q N -1.087 118.630 119.800 -0.137 0.000 2.387 76 Q HA 0.034 4.374 4.340 -0.000 0.000 0.208 76 Q C 2.380 178.267 176.000 -0.188 0.000 0.935 76 Q CA 1.486 57.206 55.803 -0.139 0.000 0.891 76 Q CB -0.039 28.645 28.738 -0.089 0.000 1.007 76 Q HN 0.751 nan 8.270 nan 0.000 0.548 77 S N -0.119 115.459 115.700 -0.203 0.000 2.478 77 S HA 0.053 4.523 4.470 -0.000 0.000 0.222 77 S C 0.682 175.118 174.600 -0.273 0.000 1.008 77 S CA 0.038 58.126 58.200 -0.186 0.000 0.928 77 S CB 0.018 63.142 63.200 -0.128 0.000 0.781 77 S HN 0.291 nan 8.310 nan 0.000 0.518 78 R N 0.594 120.759 120.500 -0.559 0.000 3.847 78 R HA -0.165 4.175 4.340 -0.000 0.000 0.304 78 R C 0.125 176.299 176.300 -0.211 0.000 1.203 78 R CA 0.870 56.433 56.100 -0.895 0.000 0.835 78 R CB -1.749 28.186 30.300 -0.608 0.000 1.253 78 R HN 0.615 nan 8.270 nan 0.000 0.516 79 R N 2.029 122.522 120.500 -0.011 0.000 2.389 79 R HA 0.219 4.559 4.340 -0.000 0.000 0.295 79 R C 0.416 176.931 176.300 0.358 0.000 1.075 79 R CA -0.123 56.054 56.100 0.129 0.000 1.005 79 R CB 0.512 30.808 30.300 -0.006 0.000 0.987 79 R HN 0.253 nan 8.270 nan 0.000 0.452 80 I N 1.639 122.404 120.570 0.325 0.000 2.569 80 I HA 0.477 4.647 4.170 -0.000 0.000 0.296 80 I C -1.500 174.853 176.117 0.394 0.000 1.028 80 I CA -1.119 60.420 61.300 0.399 0.000 1.082 80 I CB 1.275 39.472 38.000 0.329 0.000 1.264 80 I HN 0.635 nan 8.210 nan 0.000 0.429 81 W N 5.551 127.060 121.300 0.347 0.000 2.551 81 W HA 0.765 5.426 4.660 0.000 0.000 0.330 81 W C -0.739 176.000 176.519 0.366 0.000 1.063 81 W CA -0.449 57.134 57.345 0.397 0.000 1.222 81 W CB 1.641 31.340 29.460 0.398 0.000 1.349 81 W HN 0.335 nan 8.180 nan 0.000 0.536 82 L N 2.913 124.517 121.223 0.635 0.000 2.370 82 L HA 0.645 4.985 4.340 -0.000 0.000 0.266 82 L C 0.098 177.274 176.870 0.510 0.000 1.002 82 L CA -0.972 54.156 54.840 0.479 0.000 0.818 82 L CB 2.040 44.298 42.059 0.332 0.000 1.325 82 L HN 0.456 nan 8.230 nan 0.000 0.418 83 S N 0.845 116.755 115.700 0.350 0.000 2.607 83 S HA 0.886 5.355 4.470 -0.000 0.000 0.303 83 S C -1.065 173.661 174.600 0.209 0.000 1.086 83 S CA -0.588 57.775 58.200 0.272 0.000 0.995 83 S CB 2.015 65.301 63.200 0.143 0.000 1.084 83 S HN 0.626 nan 8.310 nan 0.000 0.507 84 Y N -2.077 118.185 120.300 -0.064 0.000 2.702 84 Y HA 0.715 5.265 4.550 -0.000 0.000 0.336 84 Y C -1.023 174.758 175.900 -0.197 0.000 1.203 84 Y CA -1.215 56.783 58.100 -0.170 0.000 1.072 84 Y CB 0.483 38.874 38.460 -0.116 0.000 1.327 84 Y HN 0.593 nan 8.280 nan 0.000 0.456 85 S N 1.512 117.062 115.700 -0.250 0.000 2.562 85 S HA 0.392 4.862 4.470 -0.000 0.000 0.275 85 S C -0.864 173.722 174.600 -0.024 0.000 1.281 85 S CA -0.718 57.242 58.200 -0.400 0.000 1.045 85 S CB 1.118 63.830 63.200 -0.812 0.000 0.962 85 S HN 0.621 nan 8.310 nan 0.000 0.503 86 E N 1.960 122.105 120.200 -0.090 0.000 2.275 86 E HA 0.438 4.788 4.350 -0.000 0.000 0.270 86 E C -1.272 175.237 176.600 -0.153 0.000 0.882 86 E CA -0.610 55.795 56.400 0.009 0.000 0.758 86 E CB 1.766 31.451 29.700 -0.025 0.000 1.195 86 E HN 0.398 nan 8.360 nan 0.000 0.419 87 V N 3.407 123.206 119.914 -0.192 0.000 2.881 87 V HA 0.682 4.802 4.120 -0.000 0.000 0.303 87 V C 0.386 176.358 176.094 -0.203 0.000 1.070 87 V CA 0.869 62.920 62.300 -0.415 0.000 1.074 87 V CB 1.293 32.891 31.823 -0.374 0.000 1.012 87 V HN 0.811 nan 8.190 nan 0.000 0.482 88 G N 3.440 112.113 108.800 -0.212 0.000 3.247 88 G HA2 0.484 4.443 3.960 -0.000 0.000 0.199 88 G HA3 0.484 4.443 3.960 -0.000 0.000 0.199 88 G C -0.967 173.874 174.900 -0.098 0.000 1.172 88 G CA -0.105 44.922 45.100 -0.122 0.000 0.844 88 G HN 0.810 nan 8.290 nan 0.000 0.619 89 D N -0.774 119.582 120.400 -0.074 0.000 2.384 89 D HA 0.293 4.933 4.640 -0.000 0.000 0.244 89 D C -0.167 176.098 176.300 -0.059 0.000 1.251 89 D CA 0.042 54.011 54.000 -0.053 0.000 0.961 89 D CB 0.276 41.053 40.800 -0.039 0.000 1.116 89 D HN 0.337 nan 8.370 nan 0.000 0.484 90 D N -1.283 119.093 120.400 -0.039 0.000 2.997 90 D HA -0.182 4.458 4.640 -0.000 0.000 0.226 90 D C 1.285 177.562 176.300 -0.038 0.000 1.189 90 D CA 1.648 55.628 54.000 -0.033 0.000 0.834 90 D CB -1.472 39.308 40.800 -0.034 0.000 1.105 90 D HN 0.997 nan 8.370 nan 0.000 0.415 91 G N -0.633 108.138 108.800 -0.049 0.000 2.153 91 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.252 91 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.252 91 G C 0.268 175.096 174.900 -0.120 0.000 0.994 91 G CA 0.966 46.041 45.100 -0.042 0.000 0.698 91 G HN 0.516 nan 8.290 nan 0.000 0.521 92 K N -0.195 120.090 120.400 -0.191 0.000 2.139 92 K HA 0.838 5.158 4.320 -0.000 0.000 0.243 92 K C 0.234 176.569 176.600 -0.442 0.000 0.983 92 K CA -0.110 56.014 56.287 -0.272 0.000 0.890 92 K CB 1.953 34.363 32.500 -0.150 0.000 1.090 92 K HN 0.542 nan 8.250 nan 0.000 0.445 93 A N 0.227 122.760 122.820 -0.478 0.000 2.485 93 A HA 0.885 5.205 4.320 -0.000 0.000 0.292 93 A C -0.750 176.826 177.584 -0.013 0.000 1.147 93 A CA -0.552 51.238 52.037 -0.411 0.000 0.750 93 A CB 1.985 20.493 19.000 -0.819 0.000 1.331 93 A HN 0.729 nan 8.150 nan 0.000 0.419 94 G N -1.012 107.840 108.800 0.087 0.000 2.684 94 G HA2 0.563 4.523 3.960 -0.000 0.000 0.290 94 G HA3 0.563 4.523 3.960 -0.000 0.000 0.290 94 G C -0.812 174.173 174.900 0.140 0.000 1.425 94 G CA -0.343 44.867 45.100 0.184 0.000 0.822 94 G HN 0.755 nan 8.290 nan 0.000 0.482 95 T N 0.423 115.086 114.554 0.182 0.000 2.907 95 T HA 0.586 4.936 4.350 -0.000 0.000 0.298 95 T C 0.338 174.950 174.700 -0.148 0.000 1.017 95 T CA 0.641 62.757 62.100 0.027 0.000 1.118 95 T CB 1.305 70.279 68.868 0.176 0.000 0.948 95 T HN 1.126 nan 8.240 nan 0.000 0.531 96 A N 2.252 124.852 122.820 -0.367 0.000 2.454 96 A HA 0.811 5.131 4.320 -0.000 0.000 0.302 96 A C -1.127 176.324 177.584 -0.222 0.000 1.079 96 A CA -0.680 51.099 52.037 -0.431 0.000 0.731 96 A CB 1.597 20.104 19.000 -0.821 0.000 1.299 96 A HN 0.655 nan 8.150 nan 0.000 0.413 97 V N 0.588 120.580 119.914 0.129 0.000 2.686 97 V HA 0.852 4.972 4.120 -0.000 0.000 0.306 97 V C 0.435 176.756 176.094 0.379 0.000 1.065 97 V CA 0.296 62.822 62.300 0.378 0.000 0.894 97 V CB 1.786 33.901 31.823 0.486 0.000 1.004 97 V HN 1.626 nan 8.190 nan 0.000 0.424 98 G N 2.613 111.643 108.800 0.383 0.000 2.663 98 G HA2 0.797 4.757 3.960 -0.000 0.000 0.299 98 G HA3 0.797 4.757 3.960 -0.000 0.000 0.299 98 G C -1.930 172.656 174.900 -0.524 0.000 1.372 98 G CA -0.508 44.440 45.100 -0.252 0.000 0.781 98 G HN 1.059 nan 8.290 nan 0.000 0.491 99 Y N -2.148 117.418 120.300 -1.224 0.000 2.588 99 Y HA 0.877 5.427 4.550 -0.000 0.000 0.343 99 Y C 0.078 175.542 175.900 -0.726 0.000 1.065 99 Y CA -0.952 56.564 58.100 -0.973 0.000 1.038 99 Y CB 1.512 39.034 38.460 -1.563 0.000 1.297 99 Y HN 1.134 nan 8.280 nan 0.000 0.467 100 G N 1.037 109.854 108.800 0.028 0.000 2.788 100 G HA2 0.567 4.527 3.960 -0.000 0.000 0.293 100 G HA3 0.567 4.527 3.960 -0.000 0.000 0.293 100 G C -2.065 172.929 174.900 0.155 0.000 1.392 100 G CA -1.587 43.577 45.100 0.106 0.000 0.810 100 G HN 0.809 nan 8.290 nan 0.000 0.508 101 R N -0.174 120.390 120.500 0.108 0.000 2.338 101 R HA 0.525 4.865 4.340 -0.000 0.000 0.317 101 R C -1.008 175.338 176.300 0.076 0.000 0.968 101 R CA -0.699 55.443 56.100 0.070 0.000 0.849 101 R CB 1.271 31.580 30.300 0.015 0.000 1.128 101 R HN 0.374 nan 8.270 nan 0.000 0.448 102 L N 4.412 125.696 121.223 0.101 0.000 2.361 102 L HA 0.188 4.528 4.340 -0.000 0.000 0.278 102 L C -0.139 176.746 176.870 0.024 0.000 1.113 102 L CA 0.430 55.334 54.840 0.108 0.000 0.849 102 L CB 1.189 43.393 42.059 0.242 0.000 1.155 102 L HN 0.792 nan 8.230 nan 0.000 0.452 103 S N 2.031 117.737 115.700 0.009 0.000 2.573 103 S HA 0.051 4.521 4.470 -0.000 0.000 0.277 103 S C 0.781 175.355 174.600 -0.044 0.000 1.346 103 S CA -0.141 58.046 58.200 -0.023 0.000 1.034 103 S CB 0.520 63.710 63.200 -0.018 0.000 0.879 103 S HN 0.723 nan 8.310 nan 0.000 0.528 104 D N 1.202 121.565 120.400 -0.061 0.000 2.149 104 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 104 D C 1.316 177.571 176.300 -0.076 0.000 0.990 104 D CA 1.864 55.817 54.000 -0.079 0.000 0.839 104 D CB -0.291 40.468 40.800 -0.069 0.000 0.948 104 D HN 0.890 nan 8.370 nan 0.000 0.460 105 D N -0.060 120.308 120.400 -0.054 0.000 2.340 105 D HA -0.044 4.596 4.640 -0.000 0.000 0.220 105 D C 0.971 177.229 176.300 -0.069 0.000 1.039 105 D CA -0.026 53.945 54.000 -0.047 0.000 0.866 105 D CB -0.359 40.426 40.800 -0.026 0.000 0.913 105 D HN 0.257 nan 8.370 nan 0.000 0.523 106 L N -0.124 121.050 121.223 -0.082 0.000 4.496 106 L HA -0.291 4.049 4.340 -0.000 0.000 0.419 106 L C 1.439 178.274 176.870 -0.058 0.000 1.139 106 L CA 0.737 55.509 54.840 -0.113 0.000 0.975 106 L CB -2.570 39.303 42.059 -0.310 0.000 2.099 106 L HN 0.297 nan 8.230 nan 0.000 0.818 107 S N -0.738 114.946 115.700 -0.028 0.000 2.503 107 S HA 0.122 4.592 4.470 -0.000 0.000 0.217 107 S C 0.557 175.157 174.600 0.000 0.000 0.999 107 S CA 0.583 58.779 58.200 -0.006 0.000 0.914 107 S CB 0.289 63.486 63.200 -0.005 0.000 0.782 107 S HN 0.633 nan 8.310 nan 0.000 0.520 108 K N 0.025 120.426 120.400 0.001 0.000 2.546 108 K HA 0.641 4.961 4.320 -0.000 0.000 0.264 108 K C -1.834 174.779 176.600 0.021 0.000 0.937 108 K CA -0.989 55.301 56.287 0.005 0.000 0.833 108 K CB 1.897 34.397 32.500 -0.001 0.000 1.378 108 K HN -0.076 nan 8.250 nan 0.000 0.432 109 V N 1.892 121.822 119.914 0.026 0.000 2.394 109 V HA 0.378 4.497 4.120 -0.000 0.000 0.282 109 V C 0.011 176.140 176.094 0.058 0.000 1.031 109 V CA -0.391 61.946 62.300 0.062 0.000 0.881 109 V CB 1.282 33.149 31.823 0.074 0.000 0.982 109 V HN 0.979 nan 8.190 nan 0.000 0.451 110 T N 0.192 114.783 114.554 0.062 0.000 2.895 110 T HA 0.466 4.816 4.350 -0.000 0.000 0.283 110 T C -0.100 174.629 174.700 0.048 0.000 1.014 110 T CA -0.550 61.575 62.100 0.042 0.000 1.037 110 T CB 1.373 70.251 68.868 0.017 0.000 1.006 110 T HN 0.664 nan 8.240 nan 0.000 0.468 111 D N -0.030 120.389 120.400 0.030 0.000 2.751 111 D HA -0.180 4.460 4.640 -0.000 0.000 0.233 111 D C -0.341 175.939 176.300 -0.034 0.000 1.149 111 D CA 0.596 54.594 54.000 -0.004 0.000 0.682 111 D CB -1.652 39.131 40.800 -0.028 0.000 1.068 111 D HN 0.675 nan 8.370 nan 0.000 0.429 112 F N 1.351 121.235 119.950 -0.110 0.000 2.629 112 F HA 0.005 4.532 4.527 -0.000 0.000 0.377 112 F C 1.276 176.954 175.800 -0.203 0.000 1.101 112 F CA 0.372 58.276 58.000 -0.159 0.000 1.301 112 F CB 0.467 39.395 39.000 -0.120 0.000 1.062 112 F HN 0.034 nan 8.300 nan 0.000 0.583 113 R N 3.159 123.069 120.500 -0.984 0.000 2.673 113 R HA 0.509 4.849 4.340 -0.000 0.000 0.281 113 R C -1.496 174.319 176.300 -0.808 0.000 0.991 113 R CA -0.923 54.770 56.100 -0.679 0.000 0.896 113 R CB 1.320 31.260 30.300 -0.601 0.000 1.201 113 R HN 0.501 nan 8.270 nan 0.000 0.457 114 T N 2.642 117.023 114.554 -0.289 0.000 2.743 114 T HA 0.189 4.539 4.350 -0.000 0.000 0.293 114 T C 1.074 175.715 174.700 -0.099 0.000 0.945 114 T CA -0.531 61.517 62.100 -0.087 0.000 1.030 114 T CB 1.376 70.342 68.868 0.163 0.000 0.912 114 T HN 0.582 nan 8.240 nan 0.000 0.483 115 V N 1.203 121.092 119.914 -0.042 0.000 3.621 115 V HA 0.570 4.690 4.120 -0.000 0.000 0.263 115 V C -0.021 176.210 176.094 0.228 0.000 1.272 115 V CA 0.012 62.350 62.300 0.064 0.000 1.080 115 V CB -0.332 31.554 31.823 0.106 0.000 0.816 115 V HN 0.639 nan 8.190 nan 0.000 0.451 116 F N 1.182 121.181 119.950 0.081 0.000 2.581 116 F HA 0.799 5.325 4.527 -0.000 0.000 0.311 116 F C -0.621 175.204 175.800 0.041 0.000 1.113 116 F CA -1.147 56.902 58.000 0.082 0.000 0.935 116 F CB 1.784 40.859 39.000 0.124 0.000 1.232 116 F HN -0.121 nan 8.300 nan 0.000 0.445 117 R N 4.519 124.390 120.500 -1.049 0.000 2.575 117 R HA 0.282 4.622 4.340 -0.000 0.000 0.293 117 R C -0.695 174.992 176.300 -1.022 0.000 0.983 117 R CA -0.970 54.641 56.100 -0.816 0.000 0.887 117 R CB 2.437 32.508 30.300 -0.381 0.000 1.184 117 R HN 0.834 nan 8.270 nan 0.000 0.445 121 K N 0.870 121.231 120.400 -0.064 0.000 2.263 121 K HA 0.452 4.772 4.320 -0.000 0.000 0.282 121 K C 0.493 177.043 176.600 -0.082 0.000 1.089 121 K CA -0.233 56.008 56.287 -0.077 0.000 0.907 121 K CB 0.745 33.180 32.500 -0.109 0.000 1.148 121 K HN 0.289 nan 8.250 nan 0.000 0.470 122 L N 0.966 122.144 121.223 -0.075 0.000 2.858 122 L HA 0.127 4.467 4.340 -0.000 0.000 0.251 122 L C 0.660 177.470 176.870 -0.100 0.000 1.149 122 L CA -0.097 54.699 54.840 -0.072 0.000 0.955 122 L CB 1.029 43.064 42.059 -0.041 0.000 1.289 122 L HN 0.401 nan 8.230 nan 0.000 0.542 123 S N 0.275 115.885 115.700 -0.151 0.000 2.545 123 S HA 0.151 4.621 4.470 -0.000 0.000 0.275 123 S C 1.192 175.740 174.600 -0.087 0.000 1.299 123 S CA -0.199 57.880 58.200 -0.201 0.000 1.048 123 S CB 0.887 63.778 63.200 -0.515 0.000 0.938 123 S HN 0.361 nan 8.310 nan 0.000 0.496 124 T N 1.167 115.729 114.554 0.013 0.000 3.145 124 T HA 0.481 4.831 4.350 -0.000 0.000 0.255 124 T C 1.108 176.041 174.700 0.389 0.000 1.039 124 T CA 0.297 62.504 62.100 0.177 0.000 0.928 124 T CB 0.238 69.165 68.868 0.098 0.000 1.029 124 T HN 1.087 nan 8.240 nan 0.000 0.554 125 G N 0.751 109.780 108.800 0.382 0.000 3.246 125 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.218 125 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.218 125 G C -0.381 174.685 174.900 0.276 0.000 0.978 125 G CA -0.674 44.715 45.100 0.482 0.000 0.825 125 G HN 0.430 nan 8.290 nan 0.000 0.546 126 N N 0.574 119.254 118.700 -0.033 0.000 2.404 126 N HA 0.547 5.287 4.740 -0.000 0.000 0.297 126 N C -0.172 175.181 175.510 -0.261 0.000 1.163 126 N CA -0.266 52.726 53.050 -0.097 0.000 0.864 126 N CB 0.705 39.046 38.487 -0.243 0.000 1.247 126 N HN 0.400 nan 8.380 nan 0.000 0.510 127 H N 0.295 119.286 119.070 -0.131 0.000 2.847 127 H HA -0.145 4.410 4.556 -0.000 0.000 0.336 127 H C -0.139 175.062 175.328 -0.210 0.000 1.221 127 H CA -0.037 55.949 56.048 -0.103 0.000 1.162 127 H CB -1.348 28.383 29.762 -0.051 0.000 1.566 127 H HN 0.453 nan 8.280 nan 0.000 0.430 128 F N 0.374 120.445 119.950 0.202 0.000 2.619 128 F HA 0.144 4.671 4.527 -0.000 0.000 0.293 128 F C 2.180 178.049 175.800 0.116 0.000 1.119 128 F CA 1.223 59.302 58.000 0.131 0.000 1.445 128 F CB 0.342 39.395 39.000 0.089 0.000 1.119 128 F HN 0.688 nan 8.300 nan 0.000 0.573 129 G N 0.519 109.489 108.800 0.282 0.000 2.591 129 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.298 129 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.298 129 G C 1.122 176.198 174.900 0.293 0.000 1.195 129 G CA 0.401 45.645 45.100 0.239 0.000 0.989 129 G HN 1.223 nan 8.290 nan 0.000 0.551 130 G N -1.691 107.255 108.800 0.245 0.000 2.421 130 G HA2 0.118 4.078 3.960 -0.000 0.000 0.188 130 G HA3 0.118 4.078 3.960 -0.000 0.000 0.188 130 G C 0.419 175.471 174.900 0.253 0.000 1.001 130 G CA 0.979 46.172 45.100 0.154 0.000 0.693 130 G HN 1.382 nan 8.290 nan 0.000 0.479 131 R N 0.969 121.685 120.500 0.360 0.000 2.537 131 R HA 0.613 4.953 4.340 -0.000 0.000 0.280 131 R C -0.056 176.342 176.300 0.162 0.000 1.058 131 R CA 0.083 56.369 56.100 0.309 0.000 1.057 131 R CB 0.135 30.569 30.300 0.223 0.000 0.973 131 R HN 0.229 nan 8.270 nan 0.000 0.438 132 L N 4.634 125.932 121.223 0.124 0.000 2.341 132 L HA 0.562 4.902 4.340 -0.000 0.000 0.278 132 L C -0.983 175.849 176.870 -0.062 0.000 1.005 132 L CA -1.171 53.653 54.840 -0.026 0.000 0.818 132 L CB 2.043 44.081 42.059 -0.036 0.000 1.259 132 L HN 0.377 nan 8.230 nan 0.000 0.418 133 V N 2.989 122.817 119.914 -0.143 0.000 2.569 133 V HA 0.395 4.515 4.120 -0.000 0.000 0.301 133 V C -0.561 175.428 176.094 -0.174 0.000 1.044 133 V CA -0.496 61.764 62.300 -0.066 0.000 0.874 133 V CB 1.927 33.776 31.823 0.043 0.000 1.002 133 V HN 0.376 nan 8.190 nan 0.000 0.424 134 F N 3.591 123.529 119.950 -0.020 0.000 2.427 134 F HA 0.286 4.813 4.527 -0.000 0.000 0.352 134 F C 1.442 177.270 175.800 0.046 0.000 1.100 134 F CA -0.441 57.532 58.000 -0.044 0.000 1.191 134 F CB 1.094 40.028 39.000 -0.111 0.000 1.128 134 F HN 0.738 nan 8.300 nan 0.000 0.533 135 D N 0.685 121.244 120.400 0.265 0.000 2.355 135 D HA 0.057 4.697 4.640 -0.000 0.000 0.218 135 D C 1.700 178.090 176.300 0.151 0.000 1.004 135 D CA 0.776 54.913 54.000 0.228 0.000 0.880 135 D CB -0.116 40.891 40.800 0.344 0.000 0.911 135 D HN 0.770 nan 8.370 nan 0.000 0.528 136 G N 0.707 109.592 108.800 0.142 0.000 2.148 136 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.254 136 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.254 136 G C 0.781 175.716 174.900 0.057 0.000 0.981 136 G CA 0.496 45.636 45.100 0.067 0.000 0.670 136 G HN 0.485 nan 8.290 nan 0.000 0.528 137 K N -0.711 119.751 120.400 0.103 0.000 2.469 137 K HA 0.459 4.779 4.320 -0.000 0.000 0.204 137 K C 1.477 178.116 176.600 0.065 0.000 1.047 137 K CA 0.293 56.652 56.287 0.121 0.000 1.072 137 K CB 1.015 33.632 32.500 0.196 0.000 0.863 137 K HN 1.180 nan 8.250 nan 0.000 0.530 138 G N 0.807 109.548 108.800 -0.099 0.000 2.168 138 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.197 138 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.197 138 G C -0.537 173.857 174.900 -0.842 0.000 0.997 138 G CA -0.421 44.398 45.100 -0.467 0.000 0.658 138 G HN 0.198 nan 8.290 nan 0.000 0.513 139 Y N -1.365 118.881 120.300 -0.090 0.000 2.605 139 Y HA 0.795 5.345 4.550 -0.000 0.000 0.343 139 Y C -0.172 175.528 175.900 -0.333 0.000 1.036 139 Y CA -1.373 56.560 58.100 -0.278 0.000 1.065 139 Y CB 1.994 40.155 38.460 -0.497 0.000 1.288 139 Y HN 0.273 nan 8.280 nan 0.000 0.481 140 L N 1.944 122.896 121.223 -0.452 0.000 2.381 140 L HA 0.654 4.994 4.340 -0.000 0.000 0.274 140 L C -2.006 174.418 176.870 -0.744 0.000 0.988 140 L CA -0.701 53.698 54.840 -0.736 0.000 0.824 140 L CB 0.627 42.087 42.059 -0.997 0.000 1.263 140 L HN 0.436 nan 8.230 nan 0.000 0.410 141 F N 5.595 125.292 119.950 -0.422 0.000 2.421 141 F HA 0.621 5.148 4.527 0.000 0.000 0.337 141 F C 0.080 175.720 175.800 -0.267 0.000 1.105 141 F CA -0.292 57.524 58.000 -0.307 0.000 1.049 141 F CB 1.440 40.301 39.000 -0.231 0.000 1.139 141 F HN 0.254 nan 8.300 nan 0.000 0.479 142 I N 2.931 123.479 120.570 -0.037 0.000 2.447 142 I HA 0.470 4.640 4.170 -0.000 0.000 0.287 142 I C -0.593 175.562 176.117 0.063 0.000 1.023 142 I CA -0.906 60.366 61.300 -0.046 0.000 1.083 142 I CB 1.767 39.644 38.000 -0.205 0.000 1.245 142 I HN 0.642 nan 8.210 nan 0.000 0.434 143 A N 8.174 131.058 122.820 0.107 0.000 2.276 143 A HA 0.785 5.104 4.320 -0.000 0.000 0.300 143 A C -0.644 177.037 177.584 0.161 0.000 1.235 143 A CA -0.242 51.874 52.037 0.132 0.000 0.867 143 A CB 0.279 19.352 19.000 0.122 0.000 1.137 143 A HN 0.705 nan 8.150 nan 0.000 0.527 144 L N 3.368 124.692 121.223 0.169 0.000 2.349 144 L HA 0.535 4.875 4.340 -0.000 0.000 0.278 144 L C 0.957 177.921 176.870 0.157 0.000 0.996 144 L CA -0.748 54.206 54.840 0.191 0.000 0.825 144 L CB 1.911 44.109 42.059 0.231 0.000 1.243 144 L HN 0.839 nan 8.230 nan 0.000 0.412 145 G N 1.132 110.017 108.800 0.141 0.000 2.634 145 G HA2 0.251 4.211 3.960 -0.000 0.000 0.255 145 G HA3 0.251 4.211 3.960 -0.000 0.000 0.255 145 G C 0.440 175.421 174.900 0.136 0.000 1.205 145 G CA -0.286 44.874 45.100 0.101 0.000 0.884 145 G HN 0.819 nan 8.290 nan 0.000 0.549 146 E N -0.666 119.640 120.200 0.176 0.000 2.368 146 E HA 0.084 4.434 4.350 -0.000 0.000 0.188 146 E C 0.605 177.294 176.600 0.147 0.000 1.061 146 E CA -0.408 56.113 56.400 0.201 0.000 0.933 146 E CB -0.190 29.692 29.700 0.303 0.000 1.091 146 E HN 0.354 nan 8.360 nan 0.000 0.458 147 N N 1.207 119.952 118.700 0.075 0.000 2.713 147 N HA -0.288 4.452 4.740 -0.000 0.000 0.251 147 N C -0.314 175.138 175.510 -0.097 0.000 1.117 147 N CA 1.263 54.257 53.050 -0.094 0.000 0.770 147 N CB -1.585 36.836 38.487 -0.110 0.000 1.137 147 N HN 0.428 nan 8.380 nan 0.000 0.566 148 N N -0.824 117.862 118.700 -0.023 0.000 2.829 148 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 148 N C -1.163 174.381 175.510 0.056 0.000 1.090 148 N CA 1.187 54.185 53.050 -0.086 0.000 0.781 148 N CB -0.940 37.356 38.487 -0.317 0.000 1.124 148 N HN 0.627 nan 8.380 nan 0.000 0.559 149 Q N 0.300 120.163 119.800 0.105 0.000 2.560 149 Q HA 0.259 4.599 4.340 -0.000 0.000 0.238 149 Q C 0.993 177.081 176.000 0.145 0.000 1.079 149 Q CA -0.582 55.277 55.803 0.093 0.000 0.866 149 Q CB 0.598 29.365 28.738 0.048 0.000 1.153 149 Q HN 0.275 nan 8.270 nan 0.000 0.530 150 R N 0.985 121.587 120.500 0.170 0.000 2.112 150 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 150 R C -0.829 175.469 176.300 -0.004 0.000 1.137 150 R CA 1.730 57.928 56.100 0.164 0.000 0.944 150 R CB -1.167 29.132 30.300 -0.001 0.000 0.857 150 R HN 0.397 nan 8.270 nan 0.000 0.435 151 P HA -0.104 nan 4.420 nan 0.000 0.222 151 P C 1.114 178.412 177.300 -0.002 0.000 1.147 151 P CA 1.529 64.589 63.100 -0.066 0.000 0.790 151 P CB -0.198 31.469 31.700 -0.054 0.000 0.780 152 T N -3.231 111.350 114.554 0.045 0.000 3.007 152 T HA -0.017 4.333 4.350 -0.000 0.000 0.270 152 T C 1.842 176.604 174.700 0.104 0.000 1.107 152 T CA 0.949 63.085 62.100 0.060 0.000 1.118 152 T CB -0.986 67.920 68.868 0.063 0.000 0.889 152 T HN 0.010 nan 8.240 nan 0.000 0.506 153 A N 1.326 124.245 122.820 0.164 0.000 2.019 153 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 153 A C 2.451 180.182 177.584 0.245 0.000 1.164 153 A CA 1.044 53.229 52.037 0.246 0.000 0.644 153 A CB -0.460 18.781 19.000 0.401 0.000 0.805 153 A HN 0.464 nan 8.150 nan 0.000 0.449 154 Q N 0.344 120.241 119.800 0.162 0.000 2.424 154 Q HA 0.012 4.352 4.340 -0.000 0.000 0.204 154 Q C -0.616 175.409 176.000 0.042 0.000 0.933 154 Q CA 0.345 56.261 55.803 0.189 0.000 0.929 154 Q CB 0.024 28.817 28.738 0.091 0.000 1.037 154 Q HN 0.551 nan 8.270 nan 0.000 0.511 155 D N 1.000 121.398 120.400 -0.003 0.000 2.336 155 D HA 0.095 4.735 4.640 -0.000 0.000 0.249 155 D C 1.102 177.311 176.300 -0.153 0.000 1.213 155 D CA -0.020 53.933 54.000 -0.078 0.000 0.870 155 D CB 1.133 41.910 40.800 -0.038 0.000 1.076 155 D HN 0.030 nan 8.370 nan 0.000 0.483 156 L N 1.351 122.402 121.223 -0.287 0.000 2.465 156 L HA -0.093 4.247 4.340 -0.000 0.000 0.224 156 L C 1.529 178.269 176.870 -0.216 0.000 1.145 156 L CA 0.688 55.290 54.840 -0.398 0.000 0.834 156 L CB -0.022 41.637 42.059 -0.666 0.000 0.944 156 L HN 0.271 nan 8.230 nan 0.000 0.451 157 D N 0.083 120.403 120.400 -0.134 0.000 2.349 157 D HA -0.016 4.624 4.640 -0.000 0.000 0.224 157 D C 0.403 176.683 176.300 -0.033 0.000 1.029 157 D CA 0.493 54.451 54.000 -0.070 0.000 0.879 157 D CB 0.416 41.181 40.800 -0.058 0.000 0.906 157 D HN 0.113 nan 8.370 nan 0.000 0.528 158 K N -0.082 120.302 120.400 -0.027 0.000 2.318 158 K HA 0.379 4.699 4.320 -0.000 0.000 0.249 158 K C -0.043 176.587 176.600 0.050 0.000 0.942 158 K CA -0.727 55.566 56.287 0.011 0.000 0.808 158 K CB 2.222 34.730 32.500 0.013 0.000 1.189 158 K HN -0.065 nan 8.250 nan 0.000 0.428 159 L N 2.110 123.379 121.223 0.077 0.000 2.685 159 L HA 0.113 4.453 4.340 -0.000 0.000 0.233 159 L C -0.122 176.840 176.870 0.153 0.000 1.173 159 L CA 0.008 54.934 54.840 0.143 0.000 0.961 159 L CB -0.019 42.151 42.059 0.186 0.000 1.217 159 L HN 0.440 nan 8.230 nan 0.000 0.478 160 Q N 0.403 120.277 119.800 0.122 0.000 2.304 160 Q HA 0.419 4.759 4.340 -0.000 0.000 0.260 160 Q C 1.002 177.111 176.000 0.182 0.000 0.965 160 Q CA 0.645 56.530 55.803 0.138 0.000 0.898 160 Q CB 1.130 29.936 28.738 0.114 0.000 1.196 160 Q HN 0.308 nan 8.270 nan 0.000 0.402 161 G N 2.086 111.004 108.800 0.197 0.000 2.295 161 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.287 161 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.287 161 G C -0.506 174.544 174.900 0.250 0.000 1.055 161 G CA -0.085 45.152 45.100 0.228 0.000 0.922 161 G HN 0.263 nan 8.290 nan 0.000 0.503 162 K N -0.803 119.737 120.400 0.234 0.000 2.375 162 K HA 0.656 4.976 4.320 -0.000 0.000 0.249 162 K C -0.423 176.323 176.600 0.244 0.000 0.942 162 K CA -1.364 55.084 56.287 0.267 0.000 0.806 162 K CB 2.315 34.969 32.500 0.256 0.000 1.227 162 K HN 0.291 nan 8.250 nan 0.000 0.430 163 L N 2.357 123.749 121.223 0.280 0.000 2.264 163 L HA 0.344 4.684 4.340 -0.000 0.000 0.289 163 L C -0.877 176.184 176.870 0.320 0.000 1.044 163 L CA -0.470 54.536 54.840 0.276 0.000 0.807 163 L CB 1.261 43.498 42.059 0.297 0.000 1.192 163 L HN 0.304 nan 8.230 nan 0.000 0.425 164 V N 6.160 126.185 119.914 0.185 0.000 2.532 164 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 164 V C 0.008 176.068 176.094 -0.057 0.000 1.041 164 V CA -0.687 61.652 62.300 0.065 0.000 0.926 164 V CB 1.681 33.389 31.823 -0.192 0.000 0.992 164 V HN 0.805 nan 8.190 nan 0.000 0.457 165 R N 4.461 124.883 120.500 -0.131 0.000 2.439 165 R HA 0.683 5.023 4.340 -0.000 0.000 0.310 165 R C -1.567 174.527 176.300 -0.344 0.000 0.955 165 R CA -0.510 55.263 56.100 -0.545 0.000 0.853 165 R CB 1.106 30.834 30.300 -0.953 0.000 1.171 165 R HN 0.681 nan 8.270 nan 0.000 0.449 166 L N 1.963 122.958 121.223 -0.379 0.000 2.286 166 L HA 0.523 4.863 4.340 -0.000 0.000 0.265 166 L C 0.797 177.596 176.870 -0.119 0.000 1.012 166 L CA -1.128 53.601 54.840 -0.186 0.000 0.818 166 L CB 2.019 43.973 42.059 -0.175 0.000 1.337 166 L HN 0.738 nan 8.230 nan 0.000 0.438 167 T N -3.360 111.172 114.554 -0.035 0.000 2.748 167 T HA -0.003 4.347 4.350 -0.000 0.000 0.304 167 T C 0.676 175.291 174.700 -0.142 0.000 1.041 167 T CA -0.200 61.810 62.100 -0.150 0.000 1.033 167 T CB 0.484 69.275 68.868 -0.130 0.000 0.995 167 T HN 0.742 nan 8.240 nan 0.000 0.536 168 D N -0.360 119.943 120.400 -0.162 0.000 2.392 168 D HA -0.084 4.556 4.640 -0.000 0.000 0.228 168 D C 1.359 177.748 176.300 0.149 0.000 1.003 168 D CA 0.589 54.606 54.000 0.028 0.000 0.917 168 D CB -0.165 40.651 40.800 0.027 0.000 0.890 168 D HN 0.518 nan 8.370 nan 0.000 0.532 169 Q N -0.576 119.300 119.800 0.127 0.000 2.247 169 Q HA 0.248 4.588 4.340 -0.000 0.000 0.211 169 Q C 1.324 177.560 176.000 0.393 0.000 0.861 169 Q CA 0.599 56.541 55.803 0.232 0.000 0.949 169 Q CB 0.992 29.793 28.738 0.105 0.000 1.115 169 Q HN 0.495 nan 8.270 nan 0.000 0.507 170 G N 1.413 110.419 108.800 0.343 0.000 2.141 170 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 170 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 170 G C -0.070 174.956 174.900 0.211 0.000 0.982 170 G CA 0.056 45.373 45.100 0.363 0.000 0.662 170 G HN 0.318 nan 8.290 nan 0.000 0.527 171 E N -0.623 119.660 120.200 0.138 0.000 2.280 171 E HA 0.561 4.911 4.350 -0.000 0.000 0.264 171 E C 0.525 177.177 176.600 0.087 0.000 1.064 171 E CA -0.874 55.591 56.400 0.109 0.000 0.900 171 E CB 1.166 30.917 29.700 0.085 0.000 1.123 171 E HN 0.322 nan 8.360 nan 0.000 0.418 172 I N 3.386 124.014 120.570 0.096 0.000 2.396 172 I HA 0.124 4.293 4.170 -0.000 0.000 0.289 172 I C -2.097 174.081 176.117 0.101 0.000 1.056 172 I CA -1.923 59.435 61.300 0.097 0.000 1.365 172 I CB 0.297 38.363 38.000 0.109 0.000 1.407 172 I HN 0.128 nan 8.210 nan 0.000 0.509 173 P HA 0.055 nan 4.420 nan 0.000 0.271 173 P C -0.121 177.255 177.300 0.126 0.000 1.216 173 P CA -0.156 63.037 63.100 0.155 0.000 0.776 173 P CB 0.642 32.460 31.700 0.196 0.000 0.881 174 D N 0.930 121.400 120.400 0.115 0.000 2.350 174 D HA -0.114 4.526 4.640 -0.000 0.000 0.216 174 D C 0.810 177.160 176.300 0.083 0.000 0.968 174 D CA 1.171 55.225 54.000 0.090 0.000 0.894 174 D CB -0.126 40.720 40.800 0.076 0.000 0.909 174 D HN 0.517 nan 8.370 nan 0.000 0.520 175 D N -0.961 119.499 120.400 0.100 0.000 2.462 175 D HA -0.017 4.623 4.640 -0.000 0.000 0.221 175 D C 0.086 176.451 176.300 0.107 0.000 1.173 175 D CA -0.477 53.573 54.000 0.084 0.000 0.831 175 D CB -0.428 40.423 40.800 0.085 0.000 1.001 175 D HN -0.211 nan 8.370 nan 0.000 0.499 176 N N 2.567 121.351 118.700 0.139 0.000 2.441 176 N HA 0.057 4.797 4.740 -0.000 0.000 0.251 176 N C -1.286 174.209 175.510 -0.025 0.000 1.242 176 N CA -1.228 51.927 53.050 0.176 0.000 0.898 176 N CB 1.004 39.620 38.487 0.217 0.000 1.100 176 N HN 0.001 nan 8.380 nan 0.000 0.443 177 P HA -0.062 nan 4.420 nan 0.000 0.221 177 P C 0.073 177.002 177.300 -0.617 0.000 1.150 177 P CA 1.328 64.073 63.100 -0.591 0.000 0.800 177 P CB 0.124 31.189 31.700 -1.059 0.000 0.787 178 F N -1.640 118.316 119.950 0.011 0.000 2.668 178 F HA 0.327 4.854 4.527 -0.000 0.000 0.301 178 F C 1.972 177.784 175.800 0.020 0.000 1.106 178 F CA -0.679 57.323 58.000 0.003 0.000 1.289 178 F CB -0.826 38.165 39.000 -0.014 0.000 1.006 178 F HN -0.215 nan 8.300 nan 0.000 0.535 179 I N 0.321 120.968 120.570 0.129 0.000 2.567 179 I HA -0.210 3.960 4.170 -0.000 0.000 0.257 179 I C 1.602 177.771 176.117 0.087 0.000 1.184 179 I CA 1.400 62.764 61.300 0.108 0.000 1.451 179 I CB 0.094 38.144 38.000 0.083 0.000 1.089 179 I HN -0.082 nan 8.210 nan 0.000 0.441 180 K N 0.744 121.191 120.400 0.077 0.000 2.387 180 K HA 0.178 4.498 4.320 -0.000 0.000 0.203 180 K C -0.045 176.598 176.600 0.072 0.000 1.030 180 K CA 0.007 56.331 56.287 0.061 0.000 1.099 180 K CB 0.165 32.689 32.500 0.040 0.000 0.863 180 K HN 0.341 nan 8.250 nan 0.000 0.529 181 E N 1.628 121.895 120.200 0.113 0.000 2.194 181 E HA 0.126 4.476 4.350 -0.000 0.000 0.284 181 E C -0.831 175.803 176.600 0.057 0.000 1.035 181 E CA -0.203 56.261 56.400 0.106 0.000 0.836 181 E CB 0.689 30.506 29.700 0.195 0.000 1.070 181 E HN -0.087 nan 8.360 nan 0.000 0.401 182 S N 3.314 119.033 115.700 0.031 0.000 2.544 182 S HA 0.250 4.720 4.470 -0.000 0.000 0.290 182 S C 1.153 175.749 174.600 -0.007 0.000 1.276 182 S CA 0.465 58.672 58.200 0.013 0.000 1.075 182 S CB 0.752 63.956 63.200 0.007 0.000 0.849 182 S HN 0.939 nan 8.310 nan 0.000 0.494 183 G N 0.712 109.508 108.800 -0.006 0.000 2.253 183 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.251 183 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.251 183 G C 0.322 175.200 174.900 -0.037 0.000 0.998 183 G CA -0.008 45.078 45.100 -0.023 0.000 0.621 183 G HN 1.267 nan 8.290 nan 0.000 0.524 184 V N 1.438 121.326 119.914 -0.043 0.000 2.881 184 V HA 0.711 4.831 4.120 -0.000 0.000 0.303 184 V C 0.891 176.984 176.094 -0.002 0.000 1.070 184 V CA -0.477 61.775 62.300 -0.081 0.000 1.074 184 V CB 0.411 32.152 31.823 -0.137 0.000 1.012 184 V HN 0.269 nan 8.190 nan 0.000 0.482 185 R N 4.114 124.613 120.500 -0.001 0.000 2.316 185 R HA 0.449 4.789 4.340 -0.000 0.000 0.314 185 R C 1.109 177.497 176.300 0.147 0.000 1.069 185 R CA 0.479 56.625 56.100 0.077 0.000 0.959 185 R CB 0.765 31.120 30.300 0.091 0.000 0.987 185 R HN 0.972 nan 8.270 nan 0.000 0.446 186 A N 3.542 126.456 122.820 0.157 0.000 2.121 186 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 186 A C 1.442 179.151 177.584 0.208 0.000 1.154 186 A CA 1.119 53.268 52.037 0.187 0.000 0.679 186 A CB -0.043 19.043 19.000 0.143 0.000 0.795 186 A HN 0.677 nan 8.150 nan 0.000 0.458 187 E N -0.182 120.141 120.200 0.206 0.000 2.338 187 E HA 0.038 4.388 4.350 -0.000 0.000 0.197 187 E C 0.142 176.876 176.600 0.223 0.000 1.007 187 E CA 0.201 56.713 56.400 0.187 0.000 0.849 187 E CB -0.250 29.585 29.700 0.225 0.000 0.774 187 E HN 0.689 nan 8.360 nan 0.000 0.506 188 I N 0.935 121.684 120.570 0.299 0.000 2.556 188 I HA -0.093 4.077 4.170 -0.000 0.000 0.284 188 I C 0.894 177.323 176.117 0.520 0.000 1.114 188 I CA 0.138 61.669 61.300 0.386 0.000 1.418 188 I CB 0.616 38.819 38.000 0.338 0.000 1.394 188 I HN 0.233 nan 8.210 nan 0.000 0.552 189 W N 4.918 126.379 121.300 0.267 0.000 2.780 189 W HA 0.154 4.814 4.660 -0.000 0.000 0.272 189 W C 0.088 176.821 176.519 0.356 0.000 1.116 189 W CA 0.277 57.775 57.345 0.254 0.000 1.600 189 W CB 0.713 30.329 29.460 0.261 0.000 1.086 189 W HN 0.421 nan 8.180 nan 0.000 0.584 190 S N -0.711 115.310 115.700 0.535 0.000 2.595 190 S HA 0.497 4.967 4.470 -0.000 0.000 0.281 190 S C -1.216 173.717 174.600 0.555 0.000 1.117 190 S CA -0.580 57.918 58.200 0.496 0.000 0.873 190 S CB 1.980 65.435 63.200 0.425 0.000 1.108 190 S HN 0.202 nan 8.310 nan 0.000 0.477 191 Y N -2.398 118.100 120.300 0.329 0.000 2.705 191 Y HA 0.785 5.335 4.550 -0.000 0.000 0.332 191 Y C 0.531 176.598 175.900 0.278 0.000 1.157 191 Y CA -0.720 57.528 58.100 0.247 0.000 1.091 191 Y CB 0.492 39.035 38.460 0.137 0.000 1.301 191 Y HN 1.024 nan 8.280 nan 0.000 0.488 192 G N 0.902 109.878 108.800 0.293 0.000 2.212 192 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.255 192 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.255 192 G C -0.819 174.278 174.900 0.328 0.000 1.062 192 G CA 0.211 45.450 45.100 0.232 0.000 0.815 192 G HN 0.673 nan 8.290 nan 0.000 0.497 193 I N -1.243 119.513 120.570 0.312 0.000 2.562 193 I HA 0.526 4.696 4.170 -0.000 0.000 0.301 193 I C 1.248 177.430 176.117 0.109 0.000 1.003 193 I CA -1.170 60.247 61.300 0.195 0.000 1.127 193 I CB 1.759 39.840 38.000 0.135 0.000 1.304 193 I HN 0.156 nan 8.210 nan 0.000 0.446 194 R N 2.716 123.078 120.500 -0.230 0.000 2.005 194 R HA 0.185 4.525 4.340 -0.000 0.000 0.213 194 R C 0.192 176.279 176.300 -0.356 0.000 1.308 194 R CA 0.550 56.276 56.100 -0.623 0.000 1.022 194 R CB 0.189 29.672 30.300 -1.361 0.000 0.883 194 R HN 0.629 nan 8.270 nan 0.000 0.470 195 N N 1.154 119.604 118.700 -0.417 0.000 2.609 195 N HA 0.307 5.047 4.740 -0.000 0.000 0.268 195 N C -2.866 172.497 175.510 -0.245 0.000 1.106 195 N CA -2.117 50.719 53.050 -0.356 0.000 0.823 195 N CB 1.970 40.068 38.487 -0.649 0.000 1.263 195 N HN 0.058 nan 8.380 nan 0.000 0.533 196 P HA 0.189 nan 4.420 nan 0.000 0.275 196 P C -0.417 176.844 177.300 -0.065 0.000 1.227 196 P CA -0.034 63.028 63.100 -0.064 0.000 0.781 196 P CB 1.979 33.687 31.700 0.014 0.000 0.906 197 Q N 1.613 121.355 119.800 -0.096 0.000 2.341 197 Q HA 0.242 4.582 4.340 -0.000 0.000 0.173 197 Q C 1.277 177.243 176.000 -0.058 0.000 0.659 197 Q CA 0.300 56.042 55.803 -0.101 0.000 0.776 197 Q CB -0.588 27.993 28.738 -0.263 0.000 1.108 197 Q HN 0.581 nan 8.270 nan 0.000 0.538 203 P HA 0.088 nan 4.420 nan 0.000 0.241 203 P C 0.808 177.682 177.300 -0.711 0.000 1.191 203 P CA 0.670 63.262 63.100 -0.846 0.000 0.771 203 P CB 0.150 31.242 31.700 -1.014 0.000 0.929 204 W N 0.634 121.764 121.300 -0.284 0.000 2.762 204 W HA 0.137 4.797 4.660 0.000 0.000 0.265 204 W C 1.853 178.301 176.519 -0.118 0.000 1.263 204 W CA 0.942 58.187 57.345 -0.166 0.000 1.411 204 W CB -0.948 28.420 29.460 -0.152 0.000 1.065 204 W HN 0.122 nan 8.180 nan 0.000 0.609 205 S N -0.896 114.827 115.700 0.039 0.000 2.523 205 S HA 0.064 4.534 4.470 -0.000 0.000 0.217 205 S C 0.345 174.951 174.600 0.010 0.000 0.996 205 S CA 0.022 58.259 58.200 0.061 0.000 0.921 205 S CB -0.617 62.667 63.200 0.140 0.000 0.829 205 S HN 0.266 nan 8.310 nan 0.000 0.495 206 N N 1.336 119.986 118.700 -0.083 0.000 2.725 206 N HA -0.139 4.601 4.740 -0.000 0.000 0.251 206 N C -0.393 175.105 175.510 -0.020 0.000 1.031 206 N CA 0.448 53.454 53.050 -0.074 0.000 0.720 206 N CB -1.266 37.202 38.487 -0.031 0.000 0.930 206 N HN 0.756 nan 8.380 nan 0.000 0.543 207 A N 0.017 122.825 122.820 -0.020 0.000 2.475 207 A HA 0.707 5.027 4.320 -0.000 0.000 0.301 207 A C -0.524 177.114 177.584 0.091 0.000 1.059 207 A CA -0.668 51.407 52.037 0.064 0.000 0.710 207 A CB 1.279 20.381 19.000 0.170 0.000 1.288 207 A HN 0.197 nan 8.150 nan 0.000 0.408 208 L N 1.492 122.726 121.223 0.018 0.000 2.410 208 L HA 0.521 4.861 4.340 -0.000 0.000 0.273 208 L C -1.209 175.853 176.870 0.319 0.000 1.152 208 L CA 0.428 55.268 54.840 0.000 0.000 0.855 208 L CB -0.052 41.760 42.059 -0.412 0.000 1.129 208 L HN 0.625 nan 8.230 nan 0.000 0.463 209 W N 6.202 127.515 121.300 0.022 0.000 2.689 209 W HA 0.625 5.285 4.660 -0.000 0.000 0.340 209 W C -0.827 175.711 176.519 0.031 0.000 1.060 209 W CA -0.866 56.527 57.345 0.080 0.000 1.218 209 W CB 1.475 31.100 29.460 0.275 0.000 1.410 209 W HN 0.422 nan 8.180 nan 0.000 0.528 210 L N 1.094 122.425 121.223 0.180 0.000 2.359 210 L HA 0.790 5.130 4.340 -0.000 0.000 0.256 210 L C -0.692 176.236 176.870 0.097 0.000 1.026 210 L CA -1.070 53.829 54.840 0.099 0.000 0.828 210 L CB 1.540 43.608 42.059 0.014 0.000 1.406 210 L HN 0.438 nan 8.230 nan 0.000 0.413 211 N N -1.031 117.717 118.700 0.079 0.000 2.380 211 N HA 0.805 5.545 4.740 -0.000 0.000 0.290 211 N C -1.572 173.962 175.510 0.040 0.000 1.236 211 N CA -0.553 52.556 53.050 0.098 0.000 0.780 211 N CB 1.882 40.446 38.487 0.127 0.000 1.438 211 N HN 0.909 nan 8.380 nan 0.000 0.491 212 E N -1.508 118.733 120.200 0.068 0.000 2.392 212 E HA 0.287 4.637 4.350 -0.000 0.000 0.279 212 E C -1.323 175.324 176.600 0.079 0.000 0.964 212 E CA -0.826 55.568 56.400 -0.010 0.000 0.777 212 E CB 1.163 30.834 29.700 -0.047 0.000 1.249 212 E HN 0.672 nan 8.360 nan 0.000 0.449 213 H N 0.677 119.683 119.070 -0.107 0.000 2.722 213 H HA 0.338 4.894 4.556 -0.000 0.000 0.328 213 H C 0.493 175.713 175.328 -0.180 0.000 1.067 213 H CA -0.380 55.600 56.048 -0.114 0.000 1.447 213 H CB 1.320 31.011 29.762 -0.119 0.000 1.469 213 H HN 0.617 nan 8.280 nan 0.000 0.544 214 G N 3.223 112.036 108.800 0.022 0.000 2.547 214 G HA2 0.154 4.114 3.960 -0.000 0.000 0.291 214 G HA3 0.154 4.114 3.960 -0.000 0.000 0.291 214 G C -1.890 172.969 174.900 -0.067 0.000 1.211 214 G CA -1.057 43.998 45.100 -0.074 0.000 0.950 214 G HN 0.383 nan 8.290 nan 0.000 0.504 215 P HA 0.037 nan 4.420 nan 0.000 0.208 215 P C 0.193 177.289 177.300 -0.340 0.000 1.100 215 P CA 0.003 62.951 63.100 -0.253 0.000 0.673 215 P CB 0.374 31.936 31.700 -0.230 0.000 0.690 216 R N 0.653 120.878 120.500 -0.458 0.000 2.308 216 R HA 0.450 4.790 4.340 -0.000 0.000 0.325 216 R C 0.179 176.467 176.300 -0.020 0.000 1.161 216 R CA 0.418 56.417 56.100 -0.168 0.000 1.022 216 R CB -1.202 29.017 30.300 -0.135 0.000 1.091 216 R HN 0.688 nan 8.270 nan 0.000 0.497 217 G N 1.559 110.382 108.800 0.039 0.000 2.829 217 G HA2 0.052 4.012 3.960 -0.000 0.000 0.628 217 G HA3 0.052 4.012 3.960 -0.000 0.000 0.628 217 G C 0.408 175.392 174.900 0.140 0.000 1.412 217 G CA -0.333 44.831 45.100 0.106 0.000 0.864 217 G HN 1.315 nan 8.290 nan 0.000 0.544 218 G N -0.843 108.102 108.800 0.240 0.000 2.131 218 G HA2 0.012 3.971 3.960 -0.000 0.000 0.223 218 G HA3 0.012 3.971 3.960 -0.000 0.000 0.223 218 G C 0.080 175.159 174.900 0.298 0.000 0.990 218 G CA 0.954 46.235 45.100 0.303 0.000 0.671 218 G HN 1.356 nan 8.290 nan 0.000 0.521 219 D N 0.948 121.537 120.400 0.315 0.000 2.449 219 D HA 0.454 5.094 4.640 -0.000 0.000 0.236 219 D C 0.820 177.454 176.300 0.557 0.000 1.149 219 D CA 0.807 55.016 54.000 0.349 0.000 0.878 219 D CB 0.589 41.532 40.800 0.237 0.000 1.198 219 D HN 0.588 nan 8.370 nan 0.000 0.446 220 E N 0.287 120.760 120.200 0.455 0.000 2.367 220 E HA 0.532 4.882 4.350 -0.000 0.000 0.273 220 E C -0.546 176.291 176.600 0.394 0.000 0.903 220 E CA -0.785 55.865 56.400 0.417 0.000 0.764 220 E CB 2.102 31.971 29.700 0.280 0.000 1.252 220 E HN 0.266 nan 8.360 nan 0.000 0.446 221 I N 2.019 122.774 120.570 0.308 0.000 2.378 221 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 221 I C -0.598 175.537 176.117 0.031 0.000 0.992 221 I CA -0.459 60.949 61.300 0.181 0.000 1.154 221 I CB 1.300 39.405 38.000 0.175 0.000 1.315 221 I HN 0.401 nan 8.210 nan 0.000 0.448 222 N N 5.981 124.652 118.700 -0.048 0.000 2.335 222 N HA 0.604 5.344 4.740 -0.000 0.000 0.304 222 N C -0.967 174.354 175.510 -0.314 0.000 1.135 222 N CA -0.690 52.259 53.050 -0.168 0.000 0.817 222 N CB 2.451 40.787 38.487 -0.251 0.000 1.294 222 N HN 0.433 nan 8.380 nan 0.000 0.497 223 I N 2.177 122.536 120.570 -0.351 0.000 2.442 223 I HA 0.291 4.461 4.170 -0.000 0.000 0.279 223 I C -2.255 173.758 176.117 -0.174 0.000 1.081 223 I CA -1.868 59.222 61.300 -0.350 0.000 1.197 223 I CB 0.748 38.485 38.000 -0.439 0.000 1.394 223 I HN 0.213 nan 8.210 nan 0.000 0.488 224 P HA 0.120 nan 4.420 nan 0.000 0.271 224 P C -0.909 176.466 177.300 0.126 0.000 1.216 224 P CA -0.169 62.787 63.100 -0.240 0.000 0.771 224 P CB 0.934 32.482 31.700 -0.254 0.000 0.864 225 Q N 1.381 121.344 119.800 0.272 0.000 2.301 225 Q HA 0.288 4.628 4.340 -0.000 0.000 0.267 225 Q C 0.005 175.956 176.000 -0.081 0.000 1.035 225 Q CA -1.060 54.842 55.803 0.165 0.000 0.856 225 Q CB 1.801 30.613 28.738 0.123 0.000 1.337 225 Q HN 0.409 nan 8.270 nan 0.000 0.450 226 K N 0.173 120.337 120.400 -0.394 0.000 2.466 226 K HA 0.083 4.403 4.320 -0.000 0.000 0.278 226 K C 0.680 176.917 176.600 -0.605 0.000 1.048 226 K CA 1.318 56.936 56.287 -1.115 0.000 1.088 226 K CB -0.324 31.530 32.500 -1.076 0.000 0.884 226 K HN 0.828 nan 8.250 nan 0.000 0.478 227 G N 3.235 111.711 108.800 -0.539 0.000 2.184 227 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.264 227 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.264 227 G C -0.261 174.730 174.900 0.151 0.000 0.975 227 G CA 0.394 45.350 45.100 -0.241 0.000 0.642 227 G HN 0.606 nan 8.290 nan 0.000 0.536 228 K N -0.021 120.420 120.400 0.069 0.000 2.095 228 K HA 0.425 4.745 4.320 -0.000 0.000 0.252 228 K C -0.455 175.967 176.600 -0.296 0.000 0.977 228 K CA -0.889 55.356 56.287 -0.070 0.000 0.900 228 K CB 0.842 33.240 32.500 -0.171 0.000 1.060 228 K HN 0.076 nan 8.250 nan 0.000 0.449 229 N N 1.680 119.972 118.700 -0.681 0.000 2.437 229 N HA 0.099 4.839 4.740 -0.000 0.000 0.259 229 N C -0.653 174.385 175.510 -0.787 0.000 0.983 229 N CA -0.126 52.333 53.050 -0.984 0.000 0.937 229 N CB 0.420 38.396 38.487 -0.851 0.000 1.122 229 N HN 0.473 nan 8.380 nan 0.000 0.499 230 Y N 1.866 122.030 120.300 -0.227 0.000 2.471 230 Y HA 0.226 4.776 4.550 -0.000 0.000 0.286 230 Y C 1.886 177.785 175.900 -0.001 0.000 1.188 230 Y CA 0.584 58.647 58.100 -0.062 0.000 1.286 230 Y CB 0.270 38.732 38.460 0.003 0.000 1.072 230 Y HN 0.809 nan 8.280 nan 0.000 0.517 231 G N -1.023 107.760 108.800 -0.029 0.000 2.279 231 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.223 231 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.223 231 G C 0.295 175.246 174.900 0.086 0.000 1.015 231 G CA -0.135 44.962 45.100 -0.005 0.000 0.621 231 G HN 0.398 nan 8.290 nan 0.000 0.506 232 W N 3.685 124.991 121.300 0.010 0.000 2.251 232 W HA 0.444 5.104 4.660 -0.000 0.000 0.327 232 W C -1.737 174.804 176.519 0.037 0.000 1.361 232 W CA -0.672 56.691 57.345 0.030 0.000 1.234 232 W CB 1.260 30.759 29.460 0.066 0.000 1.212 232 W HN 0.174 nan 8.180 nan 0.000 0.557 233 P HA -0.045 nan 4.420 nan 0.000 0.272 233 P C 1.124 178.088 177.300 -0.559 0.000 1.408 233 P CA 0.107 62.441 63.100 -1.276 0.000 0.996 233 P CB 0.334 31.079 31.700 -1.592 0.000 1.481 234 L N -0.042 120.999 121.223 -0.302 0.000 2.156 234 L HA 0.228 4.568 4.340 -0.000 0.000 0.208 234 L C 0.790 177.556 176.870 -0.173 0.000 1.095 234 L CA 1.061 55.781 54.840 -0.200 0.000 0.770 234 L CB -0.718 41.258 42.059 -0.138 0.000 0.914 234 L HN -0.084 nan 8.230 nan 0.000 0.439 235 A N -1.606 121.135 122.820 -0.133 0.000 2.356 235 A HA 0.684 5.004 4.320 -0.000 0.000 0.310 235 A C -0.493 177.059 177.584 -0.052 0.000 1.075 235 A CA -0.102 51.847 52.037 -0.147 0.000 0.746 235 A CB 1.201 20.111 19.000 -0.150 0.000 1.221 235 A HN 0.102 nan 8.150 nan 0.000 0.443 236 T N 0.798 115.264 114.554 -0.147 0.000 2.942 236 T HA 0.435 4.785 4.350 -0.000 0.000 0.327 236 T C -0.997 173.560 174.700 -0.237 0.000 1.360 236 T CA -0.266 61.833 62.100 -0.002 0.000 1.055 236 T CB 0.672 69.712 68.868 0.286 0.000 1.261 236 T HN 0.602 nan 8.240 nan 0.000 0.485 237 W N 2.618 123.896 121.300 -0.037 0.000 3.290 237 W HA 0.433 5.093 4.660 -0.000 0.000 0.287 237 W C 1.361 177.874 176.519 -0.011 0.000 1.288 237 W CA -0.426 56.843 57.345 -0.126 0.000 1.725 237 W CB 0.483 29.749 29.460 -0.323 0.000 1.103 237 W HN 0.803 nan 8.180 nan 0.000 0.670 238 G N 0.536 109.460 108.800 0.206 0.000 2.705 238 G HA2 0.701 4.661 3.960 -0.000 0.000 0.299 238 G HA3 0.701 4.661 3.960 -0.000 0.000 0.299 238 G C -0.779 174.173 174.900 0.088 0.000 1.315 238 G CA -0.794 44.392 45.100 0.144 0.000 1.045 238 G HN 0.003 nan 8.290 nan 0.000 0.517 239 I N -2.737 117.854 120.570 0.036 0.000 3.206 239 I HA 0.556 4.726 4.170 -0.000 0.000 0.313 239 I C -0.531 175.559 176.117 -0.045 0.000 1.103 239 I CA -1.309 60.000 61.300 0.014 0.000 0.985 239 I CB 2.015 40.017 38.000 0.003 0.000 1.240 239 I HN 0.290 nan 8.210 nan 0.000 0.464 240 N N 0.507 119.205 118.700 -0.003 0.000 2.444 240 N HA 0.155 4.895 4.740 -0.000 0.000 0.255 240 N C 0.395 175.874 175.510 -0.052 0.000 1.255 240 N CA 0.133 53.163 53.050 -0.034 0.000 0.933 240 N CB 0.365 38.915 38.487 0.104 0.000 1.143 240 N HN 0.628 nan 8.380 nan 0.000 0.453 241 Y N -0.128 120.253 120.300 0.135 0.000 2.333 241 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 241 Y C 2.471 178.440 175.900 0.116 0.000 1.144 241 Y CA 1.423 59.589 58.100 0.110 0.000 1.228 241 Y CB -0.557 37.961 38.460 0.096 0.000 0.985 241 Y HN 0.595 nan 8.280 nan 0.000 0.542 242 S N -1.163 114.709 115.700 0.286 0.000 2.419 242 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 242 S C 2.065 176.820 174.600 0.259 0.000 1.019 242 S CA 1.063 59.443 58.200 0.299 0.000 0.982 242 S CB -0.633 62.790 63.200 0.372 0.000 0.789 242 S HN 0.687 nan 8.310 nan 0.000 0.490 243 G N -0.352 108.533 108.800 0.141 0.000 2.201 243 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.212 243 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.212 243 G C -0.049 174.701 174.900 -0.249 0.000 0.994 243 G CA -0.094 44.960 45.100 -0.078 0.000 0.644 243 G HN 0.492 nan 8.290 nan 0.000 0.508 244 F N 1.521 121.488 119.950 0.027 0.000 2.408 244 F HA 0.628 5.155 4.527 -0.000 0.000 0.325 244 F C 0.989 176.792 175.800 0.006 0.000 1.082 244 F CA -0.587 57.422 58.000 0.016 0.000 1.032 244 F CB 0.914 39.924 39.000 0.017 0.000 1.259 244 F HN 0.151 nan 8.300 nan 0.000 0.503 245 K N 0.921 121.425 120.400 0.174 0.000 2.414 245 K HA 0.184 4.504 4.320 -0.000 0.000 0.272 245 K C -0.630 176.010 176.600 0.068 0.000 0.993 245 K CA -0.218 56.115 56.287 0.077 0.000 0.964 245 K CB 0.116 32.639 32.500 0.039 0.000 0.925 245 K HN 0.332 nan 8.250 nan 0.000 0.487 246 I N 4.041 124.628 120.570 0.029 0.000 2.668 246 I HA -0.038 4.132 4.170 -0.000 0.000 0.285 246 I C -1.430 174.659 176.117 -0.045 0.000 1.168 246 I CA -1.930 59.370 61.300 0.001 0.000 1.424 246 I CB 0.303 38.286 38.000 -0.029 0.000 1.377 246 I HN 0.610 nan 8.210 nan 0.000 0.560 247 P HA -0.164 nan 4.420 nan 0.000 0.216 247 P C 0.954 178.201 177.300 -0.088 0.000 1.150 247 P CA 1.413 64.483 63.100 -0.050 0.000 0.843 247 P CB 0.355 32.031 31.700 -0.040 0.000 0.787 248 E N -0.835 119.279 120.200 -0.143 0.000 2.435 248 E HA 0.139 4.489 4.350 -0.000 0.000 0.195 248 E C 0.831 177.322 176.600 -0.183 0.000 1.029 248 E CA 0.046 56.342 56.400 -0.173 0.000 0.865 248 E CB -0.548 29.005 29.700 -0.244 0.000 0.833 248 E HN 0.158 nan 8.360 nan 0.000 0.510 249 A N 1.245 123.957 122.820 -0.181 0.000 2.450 249 A HA 0.099 4.419 4.320 -0.000 0.000 0.255 249 A C 0.908 178.413 177.584 -0.133 0.000 1.096 249 A CA -0.160 51.774 52.037 -0.173 0.000 0.778 249 A CB 0.434 19.344 19.000 -0.151 0.000 1.031 249 A HN -0.081 nan 8.150 nan 0.000 0.494 250 K N 1.469 121.786 120.400 -0.138 0.000 2.323 250 K HA 0.240 4.560 4.320 -0.000 0.000 0.197 250 K C 0.912 177.432 176.600 -0.133 0.000 1.043 250 K CA 1.101 57.316 56.287 -0.119 0.000 0.997 250 K CB 0.423 32.856 32.500 -0.111 0.000 0.807 250 K HN 1.039 nan 8.250 nan 0.000 0.497 251 G N 0.343 109.039 108.800 -0.174 0.000 2.317 251 G HA2 0.072 4.032 3.960 -0.000 0.000 0.293 251 G HA3 0.072 4.032 3.960 -0.000 0.000 0.293 251 G C -0.612 174.079 174.900 -0.348 0.000 1.287 251 G CA -0.592 44.374 45.100 -0.223 0.000 0.850 251 G HN -0.103 nan 8.290 nan 0.000 0.515 252 E N -0.842 119.049 120.200 -0.515 0.000 2.122 252 E HA 0.238 4.588 4.350 -0.000 0.000 0.190 252 E C 0.757 176.865 176.600 -0.820 0.000 0.977 252 E CA 0.861 56.665 56.400 -0.993 0.000 0.820 252 E CB 0.284 29.034 29.700 -1.583 0.000 0.770 252 E HN 0.405 nan 8.360 nan 0.000 0.462 253 I N 1.089 121.371 120.570 -0.479 0.000 2.418 253 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 253 I C -1.168 174.836 176.117 -0.188 0.000 1.008 253 I CA -0.857 60.284 61.300 -0.265 0.000 1.104 253 I CB 2.023 39.933 38.000 -0.150 0.000 1.264 253 I HN -0.242 nan 8.210 nan 0.000 0.438 254 V N 5.336 125.157 119.914 -0.155 0.000 2.569 254 V HA 0.491 4.611 4.120 -0.000 0.000 0.301 254 V C 0.370 176.403 176.094 -0.102 0.000 1.044 254 V CA -0.822 61.401 62.300 -0.128 0.000 0.874 254 V CB 1.841 33.582 31.823 -0.137 0.000 1.002 254 V HN 0.846 nan 8.190 nan 0.000 0.424 255 A N 3.324 126.094 122.820 -0.082 0.000 2.565 255 A HA 0.494 4.814 4.320 -0.000 0.000 0.237 255 A C 1.554 179.095 177.584 -0.073 0.000 1.053 255 A CA 1.025 53.021 52.037 -0.069 0.000 0.755 255 A CB -0.351 18.617 19.000 -0.054 0.000 0.980 255 A HN 2.393 nan 8.150 nan 0.000 0.506 256 G N 1.189 109.944 108.800 -0.075 0.000 2.176 256 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.253 256 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.253 256 G C 0.496 175.320 174.900 -0.127 0.000 0.979 256 G CA 1.202 46.255 45.100 -0.079 0.000 0.641 256 G HN 2.394 nan 8.290 nan 0.000 0.530 257 T N -1.892 112.573 114.554 -0.150 0.000 2.908 257 T HA 0.706 5.056 4.350 -0.000 0.000 0.290 257 T C -0.712 173.853 174.700 -0.226 0.000 1.034 257 T CA -0.752 61.216 62.100 -0.219 0.000 1.010 257 T CB 2.841 71.602 68.868 -0.178 0.000 1.068 257 T HN 0.078 nan 8.240 nan 0.000 0.481 258 E N 2.197 122.180 120.200 -0.361 0.000 2.216 258 E HA 0.276 4.626 4.350 -0.000 0.000 0.279 258 E C -0.081 176.472 176.600 -0.077 0.000 0.997 258 E CA -0.691 55.531 56.400 -0.298 0.000 0.817 258 E CB 1.354 30.678 29.700 -0.626 0.000 1.096 258 E HN 0.567 nan 8.360 nan 0.000 0.393 259 Q N 2.554 122.374 119.800 0.033 0.000 2.354 259 Q HA 0.299 4.639 4.340 -0.000 0.000 0.244 259 Q C -1.936 174.183 176.000 0.199 0.000 0.969 259 Q CA -1.611 54.280 55.803 0.147 0.000 0.885 259 Q CB 0.406 29.237 28.738 0.155 0.000 1.241 259 Q HN 0.312 nan 8.270 nan 0.000 0.461 260 P HA 0.023 nan 4.420 nan 0.000 0.274 260 P C 0.694 178.047 177.300 0.089 0.000 1.246 260 P CA -0.111 63.096 63.100 0.177 0.000 0.795 260 P CB 0.649 32.487 31.700 0.229 0.000 1.006 261 V N -2.372 117.537 119.914 -0.010 0.000 3.306 261 V HA 0.292 4.412 4.120 -0.000 0.000 0.264 261 V C 0.366 176.450 176.094 -0.016 0.000 1.149 261 V CA 0.767 63.031 62.300 -0.060 0.000 1.143 261 V CB -1.183 30.515 31.823 -0.207 0.000 0.767 261 V HN 0.372 nan 8.190 nan 0.000 0.476 262 F N 1.129 120.951 119.950 -0.213 0.000 2.628 262 F HA 0.710 5.236 4.527 -0.000 0.000 0.309 262 F C -1.102 174.464 175.800 -0.389 0.000 1.108 262 F CA -1.570 56.161 58.000 -0.449 0.000 0.971 262 F CB 1.994 40.658 39.000 -0.561 0.000 1.279 262 F HN 0.207 nan 8.300 nan 0.000 0.441 263 Y N 1.415 121.197 120.300 -0.863 0.000 2.588 263 Y HA 0.673 5.223 4.550 -0.000 0.000 0.343 263 Y C -2.043 173.490 175.900 -0.612 0.000 1.065 263 Y CA -2.095 55.706 58.100 -0.498 0.000 1.038 263 Y CB 1.413 39.570 38.460 -0.505 0.000 1.297 263 Y HN 0.506 nan 8.280 nan 0.000 0.467 264 W N 3.264 124.605 121.300 0.068 0.000 2.475 264 W HA 0.394 5.054 4.660 -0.000 0.000 0.320 264 W C 0.151 176.737 176.519 0.113 0.000 1.022 264 W CA -0.879 56.489 57.345 0.037 0.000 1.240 264 W CB 2.427 31.946 29.460 0.099 0.000 1.328 264 W HN 0.785 nan 8.180 nan 0.000 0.439 265 K N 0.600 121.164 120.400 0.274 0.000 2.283 265 K HA -0.082 4.238 4.320 -0.000 0.000 0.202 265 K C 0.047 176.762 176.600 0.192 0.000 1.048 265 K CA 0.879 57.310 56.287 0.241 0.000 0.948 265 K CB 0.272 32.886 32.500 0.189 0.000 0.742 265 K HN 0.241 nan 8.250 nan 0.000 0.458 266 D N 1.176 121.697 120.400 0.201 0.000 2.454 266 D HA 0.114 4.754 4.640 -0.000 0.000 0.225 266 D C -0.910 175.468 176.300 0.130 0.000 1.081 266 D CA 0.033 54.117 54.000 0.141 0.000 0.864 266 D CB 1.598 42.466 40.800 0.114 0.000 1.040 266 D HN -0.141 nan 8.370 nan 0.000 0.517 267 S N 2.983 118.726 115.700 0.072 0.000 2.498 267 S HA 0.097 4.567 4.470 -0.000 0.000 0.281 267 S C -1.392 173.112 174.600 -0.161 0.000 1.265 267 S CA -0.878 57.306 58.200 -0.026 0.000 1.071 267 S CB 1.114 64.295 63.200 -0.031 0.000 0.894 267 S HN 0.328 nan 8.310 nan 0.000 0.491 268 P HA 0.114 nan 4.420 nan 0.000 0.229 268 P C 0.244 177.359 177.300 -0.308 0.000 1.160 268 P CA 0.586 63.468 63.100 -0.362 0.000 0.777 268 P CB -0.079 31.257 31.700 -0.607 0.000 0.814 269 A N -0.864 121.741 122.820 -0.357 0.000 2.429 269 A HA -0.063 4.257 4.320 -0.000 0.000 0.290 269 A C 0.452 177.902 177.584 -0.223 0.000 1.439 269 A CA 0.245 51.965 52.037 -0.528 0.000 0.731 269 A CB -2.326 16.373 19.000 -0.501 0.000 1.138 269 A HN 0.229 nan 8.150 nan 0.000 0.384 270 V N 0.081 119.914 119.914 -0.134 0.000 2.788 270 V HA 0.613 4.733 4.120 -0.000 0.000 0.307 270 V C 0.860 176.990 176.094 0.059 0.000 1.069 270 V CA 0.617 62.849 62.300 -0.113 0.000 1.173 270 V CB 1.024 32.717 31.823 -0.216 0.000 0.925 270 V HN 1.993 nan 8.190 nan 0.000 0.492 271 S N 2.958 118.626 115.700 -0.053 0.000 4.163 271 S HA 0.773 5.242 4.470 -0.000 0.000 0.246 271 S C 0.762 175.275 174.600 -0.144 0.000 1.069 271 S CA -0.181 57.960 58.200 -0.099 0.000 1.544 271 S CB 0.488 63.618 63.200 -0.117 0.000 1.166 271 S HN 1.575 nan 8.310 nan 0.000 0.747 275 F N 0.960 120.934 119.950 0.041 0.000 2.389 275 F HA 0.502 5.028 4.527 -0.000 0.000 0.337 275 F C 0.203 176.092 175.800 0.150 0.000 1.112 275 F CA 0.526 58.553 58.000 0.044 0.000 1.192 275 F CB 0.851 39.705 39.000 -0.244 0.000 1.185 275 F HN 0.595 nan 8.300 nan 0.000 0.552 276 Y N 2.614 123.162 120.300 0.414 0.000 2.328 276 Y HA 0.311 4.861 4.550 -0.000 0.000 0.333 276 Y C -0.025 176.144 175.900 0.448 0.000 0.958 276 Y CA -0.564 57.768 58.100 0.388 0.000 1.167 276 Y CB 0.785 39.547 38.460 0.502 0.000 1.151 276 Y HN 0.624 nan 8.280 nan 0.000 0.470 277 N N 2.920 121.592 118.700 -0.048 0.000 2.377 277 N HA 0.088 4.828 4.740 -0.000 0.000 0.259 277 N C -1.392 174.092 175.510 -0.043 0.000 1.332 277 N CA 0.025 53.137 53.050 0.103 0.000 0.877 277 N CB 0.686 39.047 38.487 -0.209 0.000 1.299 277 N HN 0.385 nan 8.380 nan 0.000 0.501 278 S N -0.880 114.667 115.700 -0.256 0.000 2.549 278 S HA 0.326 4.796 4.470 -0.000 0.000 0.297 278 S C 0.252 174.933 174.600 0.135 0.000 1.115 278 S CA -0.505 57.604 58.200 -0.152 0.000 1.059 278 S CB 0.924 63.907 63.200 -0.362 0.000 1.046 278 S HN 0.100 nan 8.310 nan 0.000 0.506 279 D N 2.396 122.837 120.400 0.069 0.000 2.349 279 D HA 0.041 4.681 4.640 -0.000 0.000 0.224 279 D C 1.469 177.766 176.300 -0.004 0.000 1.029 279 D CA 0.284 54.327 54.000 0.071 0.000 0.879 279 D CB 0.167 40.984 40.800 0.029 0.000 0.906 279 D HN 0.498 nan 8.370 nan 0.000 0.528 280 K N 0.268 120.632 120.400 -0.060 0.000 2.009 280 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 280 K C -0.072 176.178 176.600 -0.582 0.000 1.049 280 K CA 1.044 57.124 56.287 -0.345 0.000 0.929 280 K CB -0.134 32.113 32.500 -0.420 0.000 0.714 280 K HN -0.030 nan 8.250 nan 0.000 0.440 281 F N 0.208 120.207 119.950 0.082 0.000 2.451 281 F HA 0.339 4.866 4.527 -0.000 0.000 0.367 281 F C -1.995 173.820 175.800 0.025 0.000 1.100 281 F CA -2.674 55.253 58.000 -0.121 0.000 1.171 281 F CB 1.719 40.422 39.000 -0.495 0.000 1.405 281 F HN 0.005 nan 8.300 nan 0.000 0.482 282 P HA -0.219 nan 4.420 nan 0.000 0.219 282 P C 1.661 179.058 177.300 0.162 0.000 1.146 282 P CA 1.230 64.432 63.100 0.170 0.000 0.808 282 P CB 0.144 31.897 31.700 0.088 0.000 0.779 283 Q N -1.928 117.924 119.800 0.086 0.000 2.364 283 Q HA -0.162 4.178 4.340 -0.000 0.000 0.209 283 Q C 1.037 177.178 176.000 0.234 0.000 0.977 283 Q CA 1.277 57.126 55.803 0.077 0.000 0.885 283 Q CB -0.967 27.751 28.738 -0.034 0.000 0.941 283 Q HN 0.339 nan 8.270 nan 0.000 0.464 284 W N 1.510 122.807 121.300 -0.004 0.000 3.278 284 W HA 0.290 4.950 4.660 -0.000 0.000 0.308 284 W C 0.541 177.179 176.519 0.199 0.000 1.253 284 W CA -0.862 56.442 57.345 -0.067 0.000 1.759 284 W CB 0.098 29.187 29.460 -0.618 0.000 1.093 284 W HN 0.059 nan 8.180 nan 0.000 0.648 285 Q N 0.979 121.077 119.800 0.497 0.000 2.349 285 Q HA -0.080 4.260 4.340 -0.000 0.000 0.287 285 Q C 0.741 176.908 176.000 0.278 0.000 1.044 285 Q CA 0.980 57.076 55.803 0.488 0.000 0.918 285 Q CB 0.278 29.203 28.738 0.313 0.000 1.242 285 Q HN 0.350 nan 8.270 nan 0.000 0.405 286 Q N -0.198 119.751 119.800 0.249 0.000 2.494 286 Q HA -0.184 4.156 4.340 -0.000 0.000 0.272 286 Q C -0.572 175.395 176.000 -0.055 0.000 1.145 286 Q CA 0.863 56.501 55.803 -0.275 0.000 0.943 286 Q CB -0.624 27.855 28.738 -0.432 0.000 1.338 286 Q HN 0.378 nan 8.270 nan 0.000 0.492 287 K N 0.492 121.015 120.400 0.204 0.000 2.281 287 K HA 0.707 5.027 4.320 -0.000 0.000 0.242 287 K C -0.552 176.063 176.600 0.025 0.000 0.971 287 K CA -1.072 55.189 56.287 -0.044 0.000 0.834 287 K CB 1.763 34.060 32.500 -0.338 0.000 1.181 287 K HN 0.090 nan 8.250 nan 0.000 0.435 288 L N 1.397 122.433 121.223 -0.312 0.000 2.381 288 L HA 0.528 4.868 4.340 -0.000 0.000 0.274 288 L C -1.670 174.863 176.870 -0.561 0.000 0.988 288 L CA -0.345 54.280 54.840 -0.360 0.000 0.824 288 L CB 0.935 42.767 42.059 -0.378 0.000 1.263 288 L HN 0.423 nan 8.230 nan 0.000 0.410 289 F N 5.890 125.678 119.950 -0.269 0.000 2.444 289 F HA 0.630 5.157 4.527 -0.000 0.000 0.342 289 F C -0.024 175.645 175.800 -0.218 0.000 1.121 289 F CA -0.420 57.425 58.000 -0.259 0.000 0.997 289 F CB 1.473 40.289 39.000 -0.307 0.000 1.130 289 F HN 0.245 nan 8.300 nan 0.000 0.454 290 I N 2.684 123.225 120.570 -0.048 0.000 2.466 290 I HA 0.414 4.584 4.170 -0.000 0.000 0.289 290 I C 0.470 176.534 176.117 -0.088 0.000 1.026 290 I CA -0.881 60.371 61.300 -0.080 0.000 1.078 290 I CB 1.739 39.684 38.000 -0.091 0.000 1.249 290 I HN 0.680 nan 8.210 nan 0.000 0.429 291 G N 4.163 112.907 108.800 -0.093 0.000 2.544 291 G HA2 0.518 4.478 3.960 -0.000 0.000 0.242 291 G HA3 0.518 4.478 3.960 -0.000 0.000 0.242 291 G C -0.447 174.375 174.900 -0.129 0.000 1.247 291 G CA -0.232 44.808 45.100 -0.101 0.000 0.840 291 G HN 0.774 nan 8.290 nan 0.000 0.578 292 A N 1.895 124.640 122.820 -0.124 0.000 2.332 292 A HA 0.574 4.894 4.320 -0.000 0.000 0.300 292 A C 0.871 178.391 177.584 -0.107 0.000 1.153 292 A CA -0.647 51.299 52.037 -0.151 0.000 0.764 292 A CB 1.064 19.956 19.000 -0.180 0.000 1.174 292 A HN 0.600 nan 8.150 nan 0.000 0.467 293 L N 1.835 123.001 121.223 -0.096 0.000 2.044 293 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 293 L C 2.558 179.388 176.870 -0.067 0.000 1.075 293 L CA 1.625 56.428 54.840 -0.061 0.000 0.747 293 L CB -0.130 41.914 42.059 -0.026 0.000 0.903 293 L HN 0.877 nan 8.230 nan 0.000 0.435 294 K N -0.191 120.148 120.400 -0.101 0.000 2.076 294 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 294 K C 1.411 177.970 176.600 -0.069 0.000 1.051 294 K CA 1.314 57.552 56.287 -0.082 0.000 0.949 294 K CB 0.126 32.566 32.500 -0.101 0.000 0.726 294 K HN 0.153 nan 8.250 nan 0.000 0.443 295 D N 1.046 121.392 120.400 -0.090 0.000 2.347 295 D HA -0.034 4.606 4.640 -0.000 0.000 0.215 295 D C -0.295 175.971 176.300 -0.056 0.000 0.976 295 D CA 0.601 54.558 54.000 -0.072 0.000 0.884 295 D CB 0.196 40.940 40.800 -0.094 0.000 0.915 295 D HN 0.182 nan 8.370 nan 0.000 0.526 296 K N 1.178 121.543 120.400 -0.058 0.000 3.162 296 K HA -0.169 4.151 4.320 -0.000 0.000 0.268 296 K C -0.749 175.826 176.600 -0.042 0.000 1.062 296 K CA 0.858 57.119 56.287 -0.043 0.000 0.769 296 K CB -1.449 31.034 32.500 -0.028 0.000 1.274 296 K HN 0.397 nan 8.250 nan 0.000 0.478 297 D N -2.885 117.482 120.400 -0.054 0.000 2.851 297 D HA 0.455 5.095 4.640 -0.000 0.000 0.339 297 D C -0.859 175.407 176.300 -0.056 0.000 1.347 297 D CA -0.731 53.241 54.000 -0.046 0.000 0.888 297 D CB 1.053 41.832 40.800 -0.035 0.000 1.431 297 D HN -0.136 nan 8.370 nan 0.000 0.509 298 V N 0.367 120.257 119.914 -0.039 0.000 2.495 298 V HA 0.455 4.575 4.120 -0.000 0.000 0.298 298 V C -0.067 176.010 176.094 -0.029 0.000 1.031 298 V CA -0.782 61.499 62.300 -0.031 0.000 0.871 298 V CB 1.372 33.195 31.823 -0.001 0.000 0.988 298 V HN 0.454 nan 8.190 nan 0.000 0.432 299 I N 5.073 125.606 120.570 -0.060 0.000 2.371 299 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 299 I C 0.071 176.096 176.117 -0.153 0.000 1.028 299 I CA -0.230 61.024 61.300 -0.078 0.000 1.345 299 I CB 1.267 39.227 38.000 -0.066 0.000 1.407 299 I HN 0.291 nan 8.210 nan 0.000 0.501 303 V N 3.569 123.439 119.914 -0.073 0.000 2.439 303 V HA 0.606 4.726 4.120 -0.000 0.000 0.282 303 V C -0.056 175.986 176.094 -0.086 0.000 1.039 303 V CA -0.609 61.690 62.300 -0.003 0.000 0.913 303 V CB 1.445 33.290 31.823 0.037 0.000 0.983 303 V HN 0.812 nan 8.190 nan 0.000 0.460 304 N N 3.729 122.442 118.700 0.021 0.000 2.727 304 N HA 0.485 5.225 4.740 -0.000 0.000 0.252 304 N C 0.366 175.912 175.510 0.060 0.000 1.283 304 N CA 0.759 53.801 53.050 -0.013 0.000 0.782 304 N CB 1.013 39.497 38.487 -0.006 0.000 1.199 304 N HN 0.921 nan 8.380 nan 0.000 0.520 305 G N 2.581 111.412 108.800 0.051 0.000 2.596 305 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.304 305 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.304 305 G C 0.252 175.330 174.900 0.296 0.000 1.189 305 G CA 0.646 45.825 45.100 0.132 0.000 0.986 305 G HN 0.511 nan 8.290 nan 0.000 0.548 306 D N 2.119 122.667 120.400 0.246 0.000 2.328 306 D HA 0.236 4.876 4.640 -0.000 0.000 0.221 306 D C 1.062 177.460 176.300 0.163 0.000 1.072 306 D CA 0.591 54.749 54.000 0.264 0.000 0.850 306 D CB 0.228 41.097 40.800 0.116 0.000 0.922 306 D HN 0.441 nan 8.370 nan 0.000 0.516 307 K N 0.019 120.535 120.400 0.193 0.000 2.166 307 K HA 0.630 4.950 4.320 -0.000 0.000 0.245 307 K C -0.855 175.874 176.600 0.214 0.000 0.967 307 K CA -0.856 55.513 56.287 0.136 0.000 0.863 307 K CB 3.212 35.756 32.500 0.072 0.000 1.107 307 K HN -0.242 nan 8.250 nan 0.000 0.436 308 V N 1.023 121.032 119.914 0.158 0.000 2.932 308 V HA 0.486 4.606 4.120 -0.000 0.000 0.307 308 V C -1.385 174.728 176.094 0.032 0.000 1.147 308 V CA -0.287 62.080 62.300 0.112 0.000 0.951 308 V CB 2.285 34.216 31.823 0.181 0.000 1.031 308 V HN 1.022 nan 8.190 nan 0.000 0.426 309 T N 1.748 116.264 114.554 -0.064 0.000 2.906 309 T HA 0.641 4.991 4.350 -0.000 0.000 0.295 309 T C -0.730 173.857 174.700 -0.188 0.000 1.075 309 T CA -0.644 61.425 62.100 -0.051 0.000 1.005 309 T CB 1.919 70.783 68.868 -0.007 0.000 1.136 309 T HN 0.839 nan 8.240 nan 0.000 0.498 310 E N 0.572 120.683 120.200 -0.147 0.000 2.130 310 E HA 0.220 4.570 4.350 -0.000 0.000 0.284 310 E C -0.204 176.350 176.600 -0.076 0.000 1.018 310 E CA -0.631 55.680 56.400 -0.148 0.000 0.817 310 E CB 0.673 30.343 29.700 -0.050 0.000 1.078 310 E HN 0.572 nan 8.360 nan 0.000 0.396 311 D N 3.340 123.678 120.400 -0.104 0.000 2.137 311 D HA 0.124 4.764 4.640 -0.000 0.000 0.202 311 D C 0.786 177.062 176.300 -0.041 0.000 0.970 311 D CA 1.312 55.269 54.000 -0.072 0.000 0.837 311 D CB 0.309 41.051 40.800 -0.097 0.000 0.981 311 D HN 0.616 nan 8.370 nan 0.000 0.475 312 G N -1.214 107.560 108.800 -0.043 0.000 2.368 312 G HA2 0.248 4.208 3.960 -0.000 0.000 0.269 312 G HA3 0.248 4.208 3.960 -0.000 0.000 0.269 312 G C -1.477 173.412 174.900 -0.019 0.000 1.291 312 G CA -0.909 44.183 45.100 -0.014 0.000 0.903 312 G HN -0.094 nan 8.290 nan 0.000 0.483 313 R N -0.285 120.213 120.500 -0.003 0.000 2.750 313 R HA 0.762 5.101 4.340 -0.000 0.000 0.281 313 R C -0.160 176.148 176.300 0.013 0.000 0.972 313 R CA -0.703 55.395 56.100 -0.003 0.000 0.912 313 R CB 1.368 31.665 30.300 -0.005 0.000 1.187 313 R HN 0.998 nan 8.270 nan 0.000 0.464 314 I N -1.648 118.933 120.570 0.019 0.000 3.002 314 I HA 0.439 4.609 4.170 -0.000 0.000 0.310 314 I C 0.592 176.714 176.117 0.007 0.000 1.087 314 I CA -1.060 60.258 61.300 0.030 0.000 1.017 314 I CB 1.908 39.951 38.000 0.071 0.000 1.226 314 I HN 0.574 nan 8.210 nan 0.000 0.443 315 L N 0.245 121.471 121.223 0.004 0.000 5.081 315 L HA -0.259 4.081 4.340 -0.000 0.000 0.423 315 L C 1.488 178.349 176.870 -0.014 0.000 1.019 315 L CA 0.897 55.731 54.840 -0.010 0.000 1.223 315 L CB -2.294 39.753 42.059 -0.021 0.000 1.940 315 L HN 0.976 nan 8.230 nan 0.000 0.675 316 T N -0.096 114.451 114.554 -0.010 0.000 2.759 316 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 316 T C 1.330 176.023 174.700 -0.011 0.000 1.042 316 T CA 1.781 63.873 62.100 -0.013 0.000 1.140 316 T CB -0.329 68.534 68.868 -0.009 0.000 0.864 316 T HN 0.721 nan 8.240 nan 0.000 0.455 317 D N 1.284 121.679 120.400 -0.009 0.000 2.350 317 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 317 D C 1.836 178.130 176.300 -0.010 0.000 0.968 317 D CA 0.581 54.576 54.000 -0.008 0.000 0.894 317 D CB -0.376 40.420 40.800 -0.007 0.000 0.909 317 D HN 0.328 nan 8.370 nan 0.000 0.520 318 R N -0.396 120.096 120.500 -0.013 0.000 2.210 318 R HA 0.202 4.542 4.340 -0.000 0.000 0.203 318 R C 1.511 177.802 176.300 -0.015 0.000 1.010 318 R CA 0.576 56.667 56.100 -0.015 0.000 1.008 318 R CB -0.029 30.259 30.300 -0.020 0.000 0.923 318 R HN 0.284 nan 8.270 nan 0.000 0.469 319 G N 1.612 110.403 108.800 -0.014 0.000 2.179 319 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.257 319 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.257 319 G C -0.256 174.637 174.900 -0.013 0.000 1.010 319 G CA 0.115 45.208 45.100 -0.013 0.000 0.736 319 G HN 0.181 nan 8.290 nan 0.000 0.513 320 Q N -0.188 119.602 119.800 -0.017 0.000 2.282 320 Q HA 0.457 4.797 4.340 -0.000 0.000 0.260 320 Q C 0.659 176.648 176.000 -0.019 0.000 0.964 320 Q CA -0.718 55.076 55.803 -0.015 0.000 0.880 320 Q CB 1.270 29.996 28.738 -0.020 0.000 1.286 320 Q HN 0.525 nan 8.270 nan 0.000 0.445 321 R N 1.513 122.008 120.500 -0.010 0.000 2.522 321 R HA 0.181 4.521 4.340 -0.000 0.000 0.284 321 R C 0.103 176.389 176.300 -0.024 0.000 1.032 321 R CA 0.098 56.190 56.100 -0.014 0.000 1.049 321 R CB 0.351 30.655 30.300 0.008 0.000 0.956 321 R HN 0.407 nan 8.270 nan 0.000 0.422 322 I N 3.578 124.122 120.570 -0.043 0.000 2.321 322 I HA 0.144 4.314 4.170 -0.000 0.000 0.291 322 I C 1.049 177.118 176.117 -0.079 0.000 0.998 322 I CA -0.342 60.923 61.300 -0.059 0.000 1.227 322 I CB 1.475 39.435 38.000 -0.066 0.000 1.368 322 I HN 0.614 nan 8.210 nan 0.000 0.466 323 R N 3.970 124.412 120.500 -0.098 0.000 2.103 323 R HA 0.188 4.528 4.340 -0.000 0.000 0.212 323 R C -0.198 175.955 176.300 -0.244 0.000 1.107 323 R CA 1.179 57.176 56.100 -0.171 0.000 1.025 323 R CB 0.188 30.392 30.300 -0.159 0.000 0.929 323 R HN 0.612 nan 8.270 nan 0.000 0.456 324 D N -1.175 119.116 120.400 -0.182 0.000 2.661 324 D HA 0.451 5.091 4.640 -0.000 0.000 0.228 324 D C -1.697 174.544 176.300 -0.099 0.000 1.183 324 D CA -0.482 53.410 54.000 -0.180 0.000 0.844 324 D CB 2.599 43.281 40.800 -0.196 0.000 1.555 324 D HN -0.130 nan 8.370 nan 0.000 0.453 325 V N 3.085 122.955 119.914 -0.073 0.000 2.668 325 V HA 0.636 4.756 4.120 -0.000 0.000 0.304 325 V C -0.520 175.591 176.094 0.027 0.000 1.071 325 V CA -0.792 61.493 62.300 -0.025 0.000 0.894 325 V CB 1.988 33.789 31.823 -0.037 0.000 1.008 325 V HN 0.431 nan 8.190 nan 0.000 0.425 326 R N 1.619 122.190 120.500 0.119 0.000 2.673 326 R HA 0.615 4.954 4.340 -0.000 0.000 0.281 326 R C -0.793 175.713 176.300 0.344 0.000 0.991 326 R CA -0.680 55.560 56.100 0.233 0.000 0.896 326 R CB 2.340 32.801 30.300 0.269 0.000 1.201 326 R HN 0.672 nan 8.270 nan 0.000 0.457 327 T N 1.267 116.000 114.554 0.298 0.000 2.728 327 T HA 0.358 4.708 4.350 -0.000 0.000 0.296 327 T C 0.522 175.320 174.700 0.165 0.000 0.940 327 T CA -0.356 61.896 62.100 0.254 0.000 1.013 327 T CB 1.298 70.246 68.868 0.133 0.000 0.912 327 T HN 0.647 nan 8.240 nan 0.000 0.484 328 G N 3.713 112.603 108.800 0.150 0.000 2.572 328 G HA2 0.350 4.310 3.960 -0.000 0.000 0.261 328 G HA3 0.350 4.310 3.960 -0.000 0.000 0.261 328 G C -1.119 173.582 174.900 -0.331 0.000 1.197 328 G CA -1.396 43.416 45.100 -0.480 0.000 0.870 328 G HN 0.397 nan 8.290 nan 0.000 0.548 329 P HA -0.057 nan 4.420 nan 0.000 0.230 329 P C 0.597 177.841 177.300 -0.094 0.000 1.158 329 P CA 1.073 64.032 63.100 -0.234 0.000 0.769 329 P CB 0.235 31.796 31.700 -0.231 0.000 0.807 330 D N -1.359 119.035 120.400 -0.010 0.000 2.340 330 D HA 0.100 4.740 4.640 -0.000 0.000 0.220 330 D C 1.451 177.876 176.300 0.208 0.000 1.039 330 D CA 0.450 54.532 54.000 0.137 0.000 0.866 330 D CB -0.949 39.997 40.800 0.243 0.000 0.913 330 D HN 0.208 nan 8.370 nan 0.000 0.523 331 G N -0.599 108.295 108.800 0.156 0.000 2.148 331 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.254 331 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.254 331 G C -0.252 174.907 174.900 0.432 0.000 0.981 331 G CA 0.177 45.380 45.100 0.172 0.000 0.670 331 G HN 0.423 nan 8.290 nan 0.000 0.528 332 Y N -0.692 119.845 120.300 0.395 0.000 2.403 332 Y HA 0.662 5.212 4.550 -0.000 0.000 0.323 332 Y C 1.216 177.289 175.900 0.289 0.000 1.226 332 Y CA -0.963 57.360 58.100 0.371 0.000 1.235 332 Y CB 0.968 39.475 38.460 0.079 0.000 1.248 332 Y HN 0.064 nan 8.280 nan 0.000 0.489 333 L N 2.581 123.976 121.223 0.286 0.000 2.326 333 L HA 0.272 4.612 4.340 -0.000 0.000 0.278 333 L C -1.256 175.555 176.870 -0.099 0.000 1.092 333 L CA -0.447 54.434 54.840 0.069 0.000 0.810 333 L CB 0.502 42.405 42.059 -0.260 0.000 1.153 333 L HN 0.583 nan 8.230 nan 0.000 0.439 334 Y N 2.157 122.543 120.300 0.142 0.000 2.364 334 Y HA 0.533 5.083 4.550 0.000 0.000 0.340 334 Y C -0.139 175.766 175.900 0.008 0.000 0.975 334 Y CA -0.722 57.443 58.100 0.107 0.000 1.089 334 Y CB 2.131 40.732 38.460 0.235 0.000 1.192 334 Y HN 0.133 nan 8.280 nan 0.000 0.454 335 V N 5.266 125.217 119.914 0.061 0.000 2.638 335 V HA 0.449 4.569 4.120 -0.000 0.000 0.306 335 V C -0.645 175.428 176.094 -0.034 0.000 1.052 335 V CA -0.972 61.320 62.300 -0.013 0.000 0.885 335 V CB 2.051 33.842 31.823 -0.053 0.000 0.999 335 V HN 0.590 nan 8.190 nan 0.000 0.424 336 L N 4.035 125.227 121.223 -0.052 0.000 2.329 336 L HA 0.693 5.033 4.340 -0.000 0.000 0.279 336 L C 0.424 177.260 176.870 -0.056 0.000 1.014 336 L CA -0.373 54.432 54.840 -0.059 0.000 0.814 336 L CB 2.348 44.370 42.059 -0.063 0.000 1.257 336 L HN 0.830 nan 8.230 nan 0.000 0.424 337 T N -2.325 112.204 114.554 -0.041 0.000 2.929 337 T HA 0.260 4.610 4.350 -0.000 0.000 0.284 337 T C -0.307 174.398 174.700 0.009 0.000 1.014 337 T CA -0.774 61.310 62.100 -0.026 0.000 1.051 337 T CB 1.775 70.627 68.868 -0.027 0.000 1.028 337 T HN 0.483 nan 8.240 nan 0.000 0.485 338 D N 1.646 122.065 120.400 0.031 0.000 2.639 338 D HA 0.247 4.887 4.640 -0.000 0.000 0.233 338 D C -0.324 176.079 176.300 0.172 0.000 1.161 338 D CA -0.296 53.770 54.000 0.110 0.000 1.003 338 D CB 0.037 40.880 40.800 0.071 0.000 1.034 338 D HN 0.435 nan 8.370 nan 0.000 0.514 339 E N 0.057 120.341 120.200 0.139 0.000 2.393 339 E HA 0.220 4.570 4.350 -0.000 0.000 0.273 339 E C 0.563 177.016 176.600 -0.245 0.000 0.918 339 E CA -0.672 55.757 56.400 0.048 0.000 0.773 339 E CB 1.514 31.212 29.700 -0.003 0.000 1.275 339 E HN 0.006 nan 8.360 nan 0.000 0.451 340 S N 0.510 116.030 115.700 -0.301 0.000 2.370 340 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 340 S C 1.187 175.635 174.600 -0.253 0.000 1.033 340 S CA 1.561 59.496 58.200 -0.441 0.000 1.011 340 S CB -0.050 63.043 63.200 -0.179 0.000 0.852 340 S HN 0.531 nan 8.310 nan 0.000 0.457 341 S N 1.311 116.927 115.700 -0.140 0.000 2.497 341 S HA 0.590 5.060 4.470 -0.000 0.000 0.193 341 S C 0.306 174.862 174.600 -0.074 0.000 1.360 341 S CA -0.734 57.412 58.200 -0.091 0.000 1.204 341 S CB 0.463 63.629 63.200 -0.057 0.000 1.171 341 S HN 0.340 nan 8.310 nan 0.000 0.502 342 G N 0.998 109.745 108.800 -0.088 0.000 2.651 342 G HA2 0.530 4.490 3.960 -0.000 0.000 0.260 342 G HA3 0.530 4.490 3.960 -0.000 0.000 0.260 342 G C -0.502 174.365 174.900 -0.055 0.000 1.216 342 G CA -0.627 44.438 45.100 -0.058 0.000 0.913 342 G HN 0.614 nan 8.290 nan 0.000 0.535 343 E N -1.434 118.733 120.200 -0.056 0.000 2.367 343 E HA 0.387 4.737 4.350 -0.000 0.000 0.273 343 E C -1.398 175.145 176.600 -0.094 0.000 0.903 343 E CA -0.846 55.509 56.400 -0.074 0.000 0.764 343 E CB 2.658 32.319 29.700 -0.065 0.000 1.252 343 E HN 0.298 nan 8.360 nan 0.000 0.446 344 L N 3.191 124.327 121.223 -0.145 0.000 2.272 344 L HA 0.454 4.794 4.340 -0.000 0.000 0.289 344 L C -1.715 175.056 176.870 -0.166 0.000 1.032 344 L CA -0.128 54.606 54.840 -0.177 0.000 0.810 344 L CB 0.426 42.293 42.059 -0.321 0.000 1.205 344 L HN 0.442 nan 8.230 nan 0.000 0.422 345 L N 4.761 125.919 121.223 -0.109 0.000 2.334 345 L HA 0.584 4.924 4.340 -0.000 0.000 0.276 345 L C -0.341 176.437 176.870 -0.154 0.000 1.014 345 L CA -0.802 53.971 54.840 -0.113 0.000 0.815 345 L CB 1.750 43.757 42.059 -0.086 0.000 1.268 345 L HN 0.571 nan 8.230 nan 0.000 0.428 346 K N 2.308 122.584 120.400 -0.206 0.000 2.307 346 K HA 0.658 4.978 4.320 -0.000 0.000 0.263 346 K C -1.543 174.961 176.600 -0.161 0.000 0.973 346 K CA -0.469 55.598 56.287 -0.366 0.000 0.846 346 K CB 1.611 33.881 32.500 -0.384 0.000 1.100 346 K HN 0.398 nan 8.250 nan 0.000 0.438 347 V N 3.015 122.871 119.914 -0.096 0.000 2.604 347 V HA 0.521 4.641 4.120 -0.000 0.000 0.305 347 V C -0.785 175.366 176.094 0.095 0.000 1.043 347 V CA -0.705 61.601 62.300 0.009 0.000 0.888 347 V CB 1.775 33.585 31.823 -0.020 0.000 0.995 347 V HN 0.980 nan 8.190 nan 0.000 0.429 348 S N 4.202 119.840 115.700 -0.104 0.000 2.556 348 S HA 0.768 5.238 4.470 -0.000 0.000 0.271 348 S C -3.281 170.793 174.600 -0.877 0.000 1.135 348 S CA -1.572 56.168 58.200 -0.768 0.000 0.858 348 S CB 2.741 65.477 63.200 -0.773 0.000 1.114 348 S HN 0.507 nan 8.310 nan 0.000 0.468 349 P HA 0.420 nan 4.420 nan 0.000 0.276 349 P C -0.719 176.228 177.300 -0.587 0.000 1.244 349 P CA -0.565 61.971 63.100 -0.940 0.000 0.801 349 P CB 0.792 31.695 31.700 -1.328 0.000 1.006 350 R N 0.000 120.313 120.500 -0.312 0.000 2.786 350 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 350 R CA 0.000 55.986 56.100 -0.190 0.000 0.921 350 R CB 0.000 30.233 30.300 -0.112 0.000 0.687 350 R HN 0.000 nan 8.270 nan 0.000 0.535