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 1dlg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKFRVQGPT RLQGEVTISG AKNAALPILF AALLAEEPVE IQNVPKLKDI DATA SEQUENCE DTTMKLLTQL GTKVERDGSV WIDASNVNNF SAPYDLVKTM RASIWALGPL DATA SEQUENCE VARFGQGQVS LPGGSAIGAR PVDLHIFGLE KLGAEIKLEE GYVKASVNGR DATA SEQUENCE LKGAHIVMDK VSVGATVTIM SAATLAEGTT IIENAAREPE IVDTANFLVA DATA SEQUENCE LGAKISGQGT DRITIEGVER LGGGVYRVLP DRIETGTFLV AAAISGGKIV DATA SEQUENCE CRNAQPDTLD AVLAKLREAG ADIETGEDWI SLDMHGKRPK AVTVRTAPHP DATA SEQUENCE AFPTDMQAQF TLLNLVAEGT GVITETIFEN RFMHVPELIR MGAHAEIESN DATA SEQUENCE TVICHGVEKL SGAQVMATDL RASASLVLAG CIAEGTTVVD RIYHIDRGYE DATA SEQUENCE RIEDKLRALG ANIERVKGE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 D N 3.903 124.288 120.400 -0.025 0.000 2.399 2 D HA 0.521 5.162 4.640 0.002 0.000 0.241 2 D C -0.332 175.893 176.300 -0.125 0.000 1.133 2 D CA 0.468 54.428 54.000 -0.067 0.000 0.890 2 D CB 0.860 41.601 40.800 -0.097 0.000 1.201 2 D HN 0.522 nan 8.370 nan 0.000 0.432 3 K N 0.533 120.856 120.400 -0.127 0.000 2.466 3 K HA 0.520 4.842 4.320 0.002 0.000 0.260 3 K C -0.844 175.708 176.600 -0.080 0.000 1.011 3 K CA -0.803 55.403 56.287 -0.136 0.000 0.871 3 K CB 1.856 34.343 32.500 -0.022 0.000 1.404 3 K HN 0.266 nan 8.250 nan 0.000 0.450 4 F N 1.170 121.124 119.950 0.007 0.000 2.444 4 F HA 0.397 4.926 4.527 0.002 0.000 0.342 4 F C 0.314 176.114 175.800 -0.001 0.000 1.121 4 F CA -0.995 57.006 58.000 0.001 0.000 0.997 4 F CB 1.867 40.861 39.000 -0.011 0.000 1.130 4 F HN 0.249 nan 8.300 nan 0.000 0.454 5 R N 3.910 124.532 120.500 0.204 0.000 2.229 5 R HA 0.614 4.955 4.340 0.002 0.000 0.332 5 R C -1.822 174.516 176.300 0.063 0.000 0.989 5 R CA -0.357 55.805 56.100 0.103 0.000 0.842 5 R CB 1.040 31.383 30.300 0.072 0.000 1.119 5 R HN 0.512 nan 8.270 nan 0.000 0.456 6 V N 4.586 124.526 119.914 0.042 0.000 2.555 6 V HA 0.372 4.493 4.120 0.002 0.000 0.302 6 V C -0.447 175.647 176.094 0.000 0.000 1.038 6 V CA -0.846 61.456 62.300 0.002 0.000 0.887 6 V CB 1.777 33.596 31.823 -0.008 0.000 0.991 6 V HN 0.792 nan 8.190 nan 0.000 0.434 7 Q N 1.891 121.685 119.800 -0.010 0.000 2.340 7 Q HA 0.736 5.077 4.340 0.002 0.000 0.268 7 Q C 0.002 175.995 176.000 -0.013 0.000 1.031 7 Q CA -0.428 55.371 55.803 -0.007 0.000 0.804 7 Q CB 2.694 31.430 28.738 -0.004 0.000 1.286 7 Q HN 0.980 nan 8.270 nan 0.000 0.448 8 G N 1.864 110.657 108.800 -0.011 0.000 3.015 8 G HA2 0.730 4.691 3.960 0.002 0.000 0.281 8 G HA3 0.730 4.691 3.960 0.002 0.000 0.281 8 G C -2.875 172.018 174.900 -0.010 0.000 1.386 8 G CA -1.336 43.756 45.100 -0.013 0.000 0.959 8 G HN 0.360 nan 8.290 nan 0.000 0.522 9 P HA 0.368 nan 4.420 nan 0.000 0.286 9 P C -0.708 176.583 177.300 -0.014 0.000 1.261 9 P CA -0.105 62.986 63.100 -0.014 0.000 0.821 9 P CB 1.614 33.306 31.700 -0.013 0.000 1.013 10 T N -0.690 113.854 114.554 -0.016 0.000 2.886 10 T HA 0.488 4.839 4.350 0.002 0.000 0.292 10 T C -0.293 174.399 174.700 -0.015 0.000 1.012 10 T CA -1.044 61.047 62.100 -0.015 0.000 0.982 10 T CB 1.747 70.605 68.868 -0.018 0.000 1.018 10 T HN 0.409 nan 8.240 nan 0.000 0.451 11 R N 2.557 123.050 120.500 -0.012 0.000 2.340 11 R HA 0.540 4.881 4.340 0.002 0.000 0.300 11 R C -0.767 175.527 176.300 -0.010 0.000 1.069 11 R CA -0.690 55.403 56.100 -0.012 0.000 0.984 11 R CB 0.269 30.562 30.300 -0.011 0.000 1.003 11 R HN 0.695 nan 8.270 nan 0.000 0.459 12 L N 6.037 127.256 121.223 -0.006 0.000 2.264 12 L HA 0.346 4.687 4.340 0.002 0.000 0.289 12 L C -0.246 176.626 176.870 0.003 0.000 1.044 12 L CA -0.394 54.449 54.840 0.005 0.000 0.807 12 L CB 1.243 43.316 42.059 0.023 0.000 1.192 12 L HN 0.739 nan 8.230 nan 0.000 0.425 13 Q N 2.670 122.467 119.800 -0.005 0.000 2.435 13 Q HA 0.856 5.197 4.340 0.002 0.000 0.282 13 Q C -0.375 175.611 176.000 -0.024 0.000 1.020 13 Q CA -0.733 55.061 55.803 -0.015 0.000 0.820 13 Q CB 3.079 31.803 28.738 -0.023 0.000 1.436 13 Q HN 0.690 nan 8.270 nan 0.000 0.395 14 G N 1.070 109.850 108.800 -0.033 0.000 2.225 14 G HA2 0.019 3.981 3.960 0.002 0.000 0.203 14 G HA3 0.019 3.981 3.960 0.002 0.000 0.203 14 G C -1.627 173.239 174.900 -0.058 0.000 1.335 14 G CA -0.628 44.444 45.100 -0.047 0.000 1.183 14 G HN 0.638 nan 8.290 nan 0.000 0.488 15 E N -1.390 118.764 120.200 -0.075 0.000 2.312 15 E HA 0.650 5.001 4.350 0.002 0.000 0.267 15 E C -1.361 175.159 176.600 -0.134 0.000 0.894 15 E CA -0.865 55.481 56.400 -0.090 0.000 0.773 15 E CB 3.217 32.864 29.700 -0.088 0.000 1.241 15 E HN 0.762 nan 8.360 nan 0.000 0.432 16 V N 1.407 121.223 119.914 -0.162 0.000 2.888 16 V HA 0.426 4.548 4.120 0.002 0.000 0.309 16 V C -1.297 174.683 176.094 -0.190 0.000 1.114 16 V CA -0.289 61.844 62.300 -0.277 0.000 0.940 16 V CB 2.460 33.939 31.823 -0.573 0.000 1.021 16 V HN 0.727 nan 8.190 nan 0.000 0.426 17 T N 7.422 121.873 114.554 -0.171 0.000 2.749 17 T HA 0.530 4.882 4.350 0.002 0.000 0.287 17 T C -0.210 174.445 174.700 -0.075 0.000 0.970 17 T CA -0.258 61.789 62.100 -0.088 0.000 0.980 17 T CB 0.688 69.520 68.868 -0.061 0.000 0.924 17 T HN 0.440 nan 8.240 nan 0.000 0.456 18 I N 3.151 123.708 120.570 -0.022 0.000 2.496 18 I HA 0.184 4.356 4.170 0.002 0.000 0.285 18 I C 1.111 177.240 176.117 0.020 0.000 1.080 18 I CA -0.050 61.265 61.300 0.024 0.000 1.404 18 I CB 0.604 38.638 38.000 0.056 0.000 1.403 18 I HN 0.558 nan 8.210 nan 0.000 0.539 19 S N 3.982 119.705 115.700 0.037 0.000 2.632 19 S HA 0.496 4.968 4.470 0.002 0.000 0.267 19 S C 0.639 175.241 174.600 0.003 0.000 1.276 19 S CA -0.606 57.605 58.200 0.019 0.000 0.998 19 S CB 1.327 64.548 63.200 0.035 0.000 0.953 19 S HN 0.847 nan 8.310 nan 0.000 0.547 20 G N 0.281 109.073 108.800 -0.014 0.000 2.544 20 G HA2 0.451 4.413 3.960 0.002 0.000 0.242 20 G HA3 0.451 4.413 3.960 0.002 0.000 0.242 20 G C -0.145 174.740 174.900 -0.026 0.000 1.247 20 G CA -0.431 44.653 45.100 -0.027 0.000 0.840 20 G HN 0.891 nan 8.290 nan 0.000 0.578 21 A N 1.355 124.158 122.820 -0.029 0.000 2.404 21 A HA 0.324 4.646 4.320 0.002 0.000 0.273 21 A C 1.517 179.086 177.584 -0.025 0.000 1.144 21 A CA -0.191 51.827 52.037 -0.032 0.000 0.806 21 A CB 0.506 19.487 19.000 -0.030 0.000 1.080 21 A HN 0.859 nan 8.150 nan 0.000 0.509 22 K N 2.264 122.651 120.400 -0.021 0.000 2.097 22 K HA -0.156 4.165 4.320 0.002 0.000 0.206 22 K C 0.707 177.332 176.600 0.041 0.000 1.049 22 K CA 1.727 58.018 56.287 0.005 0.000 0.933 22 K CB -0.060 32.446 32.500 0.009 0.000 0.717 22 K HN 0.765 nan 8.250 nan 0.000 0.442 23 N N 0.260 118.984 118.700 0.040 0.000 2.550 23 N HA -0.078 4.663 4.740 0.002 0.000 0.186 23 N C 1.011 176.552 175.510 0.052 0.000 1.110 23 N CA 0.922 54.027 53.050 0.092 0.000 0.912 23 N CB 0.336 38.870 38.487 0.079 0.000 0.968 23 N HN 0.309 nan 8.380 nan 0.000 0.448 24 A N 0.197 123.013 122.820 -0.006 0.000 1.984 24 A HA 0.436 4.757 4.320 0.002 0.000 0.203 24 A C 2.213 179.740 177.584 -0.095 0.000 1.292 24 A CA 0.719 52.722 52.037 -0.057 0.000 0.782 24 A CB -0.428 18.549 19.000 -0.038 0.000 0.924 24 A HN 0.180 nan 8.150 nan 0.000 0.475 25 A N 0.371 123.149 122.820 -0.070 0.000 1.908 25 A HA -0.067 4.255 4.320 0.002 0.000 0.218 25 A C 2.131 179.652 177.584 -0.104 0.000 1.181 25 A CA 1.552 53.524 52.037 -0.109 0.000 0.627 25 A CB -0.692 18.262 19.000 -0.077 0.000 0.818 25 A HN 0.450 nan 8.150 nan 0.000 0.445 26 L N -0.109 121.122 121.223 0.012 0.000 1.976 26 L HA -0.122 4.220 4.340 0.002 0.000 0.209 26 L C -0.221 176.721 176.870 0.119 0.000 1.071 26 L CA 1.865 56.801 54.840 0.160 0.000 0.746 26 L CB -1.403 40.903 42.059 0.413 0.000 0.890 26 L HN 0.307 nan 8.230 nan 0.000 0.432 27 P HA -0.161 nan 4.420 nan 0.000 0.221 27 P C 1.792 178.904 177.300 -0.314 0.000 1.150 27 P CA 1.555 64.286 63.100 -0.615 0.000 0.800 27 P CB 0.076 31.134 31.700 -1.070 0.000 0.787 28 I N -0.714 119.664 120.570 -0.320 0.000 2.286 28 I HA -0.179 3.992 4.170 0.002 0.000 0.245 28 I C 2.584 178.429 176.117 -0.454 0.000 1.104 28 I CA 0.983 61.978 61.300 -0.510 0.000 1.397 28 I CB -0.489 37.081 38.000 -0.717 0.000 1.072 28 I HN -0.162 nan 8.210 nan 0.000 0.417 29 L N -0.479 120.543 121.223 -0.335 0.000 2.083 29 L HA -0.212 4.129 4.340 0.002 0.000 0.209 29 L C 2.351 179.055 176.870 -0.277 0.000 1.083 29 L CA 1.570 56.215 54.840 -0.325 0.000 0.752 29 L CB -0.496 41.339 42.059 -0.374 0.000 0.899 29 L HN 0.141 nan 8.230 nan 0.000 0.433 30 F N -0.546 119.385 119.950 -0.032 0.000 2.259 30 F HA -0.115 4.413 4.527 0.002 0.000 0.298 30 F C 2.545 178.367 175.800 0.037 0.000 1.088 30 F CA 0.815 58.840 58.000 0.042 0.000 1.358 30 F CB -0.418 38.649 39.000 0.112 0.000 1.040 30 F HN -0.001 nan 8.300 nan 0.000 0.505 31 A N 0.093 123.001 122.820 0.147 0.000 2.019 31 A HA -0.071 4.251 4.320 0.002 0.000 0.219 31 A C 2.305 180.040 177.584 0.252 0.000 1.164 31 A CA 1.397 53.539 52.037 0.175 0.000 0.644 31 A CB -1.095 18.030 19.000 0.208 0.000 0.805 31 A HN 0.288 nan 8.150 nan 0.000 0.449 32 A N -0.360 122.607 122.820 0.245 0.000 2.178 32 A HA 0.046 4.367 4.320 0.002 0.000 0.218 32 A C 1.924 179.606 177.584 0.164 0.000 1.157 32 A CA 1.079 53.268 52.037 0.253 0.000 0.689 32 A CB -0.572 18.520 19.000 0.154 0.000 0.787 32 A HN 0.498 nan 8.150 nan 0.000 0.465 33 L N -0.905 120.417 121.223 0.164 0.000 2.265 33 L HA -0.126 4.215 4.340 0.002 0.000 0.215 33 L C 1.987 178.951 176.870 0.157 0.000 1.117 33 L CA 0.665 55.621 54.840 0.193 0.000 0.782 33 L CB -0.330 41.876 42.059 0.244 0.000 0.914 33 L HN 0.411 nan 8.230 nan 0.000 0.441 34 L N -0.484 120.794 121.223 0.091 0.000 2.492 34 L HA 0.098 4.439 4.340 0.002 0.000 0.223 34 L C 1.321 178.175 176.870 -0.026 0.000 1.132 34 L CA -0.368 54.470 54.840 -0.004 0.000 0.850 34 L CB -0.375 41.666 42.059 -0.029 0.000 0.966 34 L HN 0.103 nan 8.230 nan 0.000 0.454 35 A N 0.384 123.218 122.820 0.023 0.000 2.409 35 A HA 0.138 4.460 4.320 0.002 0.000 0.267 35 A C 0.996 178.597 177.584 0.028 0.000 1.127 35 A CA -0.260 51.781 52.037 0.006 0.000 0.795 35 A CB 0.218 19.242 19.000 0.040 0.000 1.061 35 A HN 0.317 nan 8.150 nan 0.000 0.502 36 E N 1.510 121.711 120.200 0.001 0.000 2.385 36 E HA -0.023 4.329 4.350 0.002 0.000 0.194 36 E C -0.045 176.578 176.600 0.038 0.000 1.013 36 E CA 0.619 57.032 56.400 0.021 0.000 0.866 36 E CB 0.334 30.031 29.700 -0.006 0.000 0.832 36 E HN 0.837 nan 8.360 nan 0.000 0.500 37 E N 0.697 120.915 120.200 0.031 0.000 2.263 37 E HA 0.287 4.639 4.350 0.002 0.000 0.264 37 E C -2.641 173.997 176.600 0.064 0.000 0.923 37 E CA -2.559 53.866 56.400 0.042 0.000 0.802 37 E CB 1.543 31.258 29.700 0.026 0.000 1.228 37 E HN -0.174 nan 8.360 nan 0.000 0.417 38 P HA -0.056 nan 4.420 nan 0.000 0.265 38 P C -1.134 176.238 177.300 0.119 0.000 1.187 38 P CA 0.307 63.472 63.100 0.110 0.000 0.766 38 P CB 0.442 32.211 31.700 0.116 0.000 0.820 39 V N 2.688 122.688 119.914 0.143 0.000 2.735 39 V HA 0.366 4.488 4.120 0.002 0.000 0.310 39 V C -0.079 176.079 176.094 0.107 0.000 1.061 39 V CA -0.565 61.822 62.300 0.146 0.000 0.913 39 V CB 2.082 34.026 31.823 0.201 0.000 1.005 39 V HN 0.474 nan 8.190 nan 0.000 0.428 40 E N 3.983 124.208 120.200 0.042 0.000 2.165 40 E HA 0.453 4.804 4.350 0.002 0.000 0.266 40 E C -1.501 174.997 176.600 -0.170 0.000 0.889 40 E CA -0.674 55.600 56.400 -0.210 0.000 0.756 40 E CB 1.319 30.881 29.700 -0.230 0.000 1.131 40 E HN 0.486 nan 8.360 nan 0.000 0.411 41 I N 4.604 125.011 120.570 -0.272 0.000 2.307 41 I HA 0.191 4.363 4.170 0.002 0.000 0.289 41 I C 0.292 176.242 176.117 -0.280 0.000 1.021 41 I CA -0.373 60.805 61.300 -0.203 0.000 1.224 41 I CB 0.995 38.851 38.000 -0.239 0.000 1.376 41 I HN 0.559 nan 8.210 nan 0.000 0.470 42 Q N 3.983 123.658 119.800 -0.209 0.000 2.205 42 Q HA 0.288 4.629 4.340 0.002 0.000 0.249 42 Q C 0.349 176.253 176.000 -0.160 0.000 0.948 42 Q CA -0.654 55.020 55.803 -0.214 0.000 0.895 42 Q CB 0.951 29.584 28.738 -0.175 0.000 1.249 42 Q HN 0.536 nan 8.270 nan 0.000 0.458 43 N N -0.420 118.198 118.700 -0.136 0.000 2.758 43 N HA -0.161 4.581 4.740 0.002 0.000 0.248 43 N C -1.786 173.672 175.510 -0.087 0.000 1.076 43 N CA 0.232 53.226 53.050 -0.094 0.000 0.696 43 N CB -0.903 37.532 38.487 -0.086 0.000 0.979 43 N HN 0.318 nan 8.380 nan 0.000 0.550 44 V N 1.769 121.623 119.914 -0.100 0.000 2.432 44 V HA 0.458 4.580 4.120 0.002 0.000 0.275 44 V C -1.388 174.676 176.094 -0.050 0.000 1.043 44 V CA -1.134 61.115 62.300 -0.085 0.000 0.925 44 V CB 1.379 33.135 31.823 -0.111 0.000 0.985 44 V HN 0.214 nan 8.190 nan 0.000 0.466 45 P HA 0.194 nan 4.420 nan 0.000 0.272 45 P C -0.886 176.415 177.300 0.003 0.000 1.230 45 P CA -0.527 62.570 63.100 -0.006 0.000 0.788 45 P CB 0.945 32.647 31.700 0.002 0.000 0.949 46 K N 2.165 122.577 120.400 0.020 0.000 2.244 46 K HA 0.463 4.784 4.320 0.002 0.000 0.263 46 K C -0.278 176.345 176.600 0.039 0.000 1.103 46 K CA -0.227 56.076 56.287 0.027 0.000 0.966 46 K CB 0.096 32.615 32.500 0.033 0.000 1.429 46 K HN 0.419 nan 8.250 nan 0.000 0.434 47 L N 1.323 122.566 121.223 0.034 0.000 2.376 47 L HA 0.325 4.666 4.340 0.002 0.000 0.258 47 L C 1.397 178.290 176.870 0.039 0.000 1.013 47 L CA -0.906 53.961 54.840 0.045 0.000 0.822 47 L CB 1.830 43.916 42.059 0.045 0.000 1.388 47 L HN 0.406 nan 8.230 nan 0.000 0.413 48 K N 0.506 120.934 120.400 0.046 0.000 2.034 48 K HA -0.229 4.092 4.320 0.002 0.000 0.214 48 K C 0.988 177.610 176.600 0.036 0.000 1.051 48 K CA 2.365 58.675 56.287 0.037 0.000 0.931 48 K CB 0.106 32.630 32.500 0.040 0.000 0.715 48 K HN 0.649 nan 8.250 nan 0.000 0.446 49 D N 0.541 120.970 120.400 0.048 0.000 2.218 49 D HA -0.144 4.497 4.640 0.002 0.000 0.204 49 D C 1.865 178.196 176.300 0.050 0.000 0.976 49 D CA 0.762 54.798 54.000 0.061 0.000 0.853 49 D CB -0.033 40.817 40.800 0.083 0.000 0.939 49 D HN 0.249 nan 8.370 nan 0.000 0.481 50 I N 1.317 121.905 120.570 0.029 0.000 2.252 50 I HA -0.183 3.989 4.170 0.002 0.000 0.245 50 I C 1.735 177.848 176.117 -0.007 0.000 1.102 50 I CA 1.118 62.418 61.300 -0.000 0.000 1.385 50 I CB -0.875 37.121 38.000 -0.008 0.000 1.064 50 I HN -0.055 nan 8.210 nan 0.000 0.414 51 D N 0.735 121.139 120.400 0.008 0.000 2.117 51 D HA -0.137 4.505 4.640 0.002 0.000 0.197 51 D C 2.173 178.476 176.300 0.006 0.000 0.987 51 D CA 1.640 55.644 54.000 0.007 0.000 0.829 51 D CB -0.330 40.478 40.800 0.012 0.000 0.961 51 D HN 0.258 nan 8.370 nan 0.000 0.460 52 T N 0.383 114.946 114.554 0.016 0.000 2.720 52 T HA -0.122 4.229 4.350 0.002 0.000 0.268 52 T C 2.028 176.748 174.700 0.034 0.000 1.037 52 T CA 1.741 63.856 62.100 0.025 0.000 1.144 52 T CB -0.501 68.389 68.868 0.037 0.000 0.864 52 T HN 0.155 nan 8.240 nan 0.000 0.444 53 T N 2.180 116.747 114.554 0.021 0.000 2.746 53 T HA 0.016 4.367 4.350 0.002 0.000 0.267 53 T C 2.075 176.713 174.700 -0.103 0.000 1.039 53 T CA 1.075 63.141 62.100 -0.057 0.000 1.142 53 T CB -0.337 68.419 68.868 -0.187 0.000 0.866 53 T HN 0.323 nan 8.240 nan 0.000 0.444 54 M N 0.612 120.170 119.600 -0.070 0.000 2.117 54 M HA -0.094 4.387 4.480 0.002 0.000 0.262 54 M C 2.355 178.645 176.300 -0.017 0.000 1.065 54 M CA 1.639 56.910 55.300 -0.049 0.000 1.114 54 M CB -0.372 32.215 32.600 -0.021 0.000 1.361 54 M HN 0.144 nan 8.290 nan 0.000 0.408 55 K N 0.137 120.535 120.400 -0.003 0.000 2.057 55 K HA -0.162 4.159 4.320 0.002 0.000 0.207 55 K C 1.926 178.537 176.600 0.019 0.000 1.049 55 K CA 1.065 57.357 56.287 0.008 0.000 0.931 55 K CB -0.362 32.143 32.500 0.008 0.000 0.714 55 K HN 0.155 nan 8.250 nan 0.000 0.440 56 L N 1.662 122.905 121.223 0.033 0.000 2.017 56 L HA -0.147 4.194 4.340 0.002 0.000 0.208 56 L C 1.871 178.781 176.870 0.067 0.000 1.073 56 L CA 1.572 56.455 54.840 0.071 0.000 0.745 56 L CB -0.534 41.613 42.059 0.147 0.000 0.894 56 L HN 0.123 nan 8.230 nan 0.000 0.432 57 L N -1.033 120.208 121.223 0.029 0.000 2.079 57 L HA -0.232 4.110 4.340 0.002 0.000 0.210 57 L C 2.344 179.235 176.870 0.035 0.000 1.081 57 L CA 1.761 56.618 54.840 0.028 0.000 0.752 57 L CB -1.118 40.919 42.059 -0.037 0.000 0.896 57 L HN 0.302 nan 8.230 nan 0.000 0.433 58 T N -1.247 113.319 114.554 0.021 0.000 2.746 58 T HA -0.269 4.082 4.350 0.002 0.000 0.267 58 T C 1.826 176.536 174.700 0.017 0.000 1.039 58 T CA 1.531 63.643 62.100 0.020 0.000 1.142 58 T CB -0.158 68.718 68.868 0.014 0.000 0.866 58 T HN 0.236 nan 8.240 nan 0.000 0.444 59 Q N 0.854 120.666 119.800 0.020 0.000 2.226 59 Q HA 0.046 4.387 4.340 0.002 0.000 0.204 59 Q C 1.760 177.765 176.000 0.007 0.000 0.975 59 Q CA 1.267 57.077 55.803 0.012 0.000 0.866 59 Q CB -0.610 28.139 28.738 0.019 0.000 0.915 59 Q HN 0.525 nan 8.270 nan 0.000 0.440 60 L N -1.596 119.645 121.223 0.030 0.000 2.599 60 L HA 0.261 4.603 4.340 0.002 0.000 0.230 60 L C 1.150 178.018 176.870 -0.003 0.000 1.141 60 L CA 0.492 55.350 54.840 0.029 0.000 0.877 60 L CB -0.120 41.996 42.059 0.094 0.000 1.009 60 L HN 0.494 nan 8.230 nan 0.000 0.447 61 G N -0.200 108.600 108.800 0.001 0.000 2.148 61 G HA2 -0.209 3.753 3.960 0.002 0.000 0.203 61 G HA3 -0.209 3.753 3.960 0.002 0.000 0.203 61 G C 0.213 175.131 174.900 0.030 0.000 0.993 61 G CA -0.061 45.036 45.100 -0.004 0.000 0.661 61 G HN 0.230 nan 8.290 nan 0.000 0.518 62 T N 2.189 116.771 114.554 0.046 0.000 2.897 62 T HA 0.509 4.860 4.350 0.002 0.000 0.294 62 T C 0.222 174.951 174.700 0.049 0.000 1.004 62 T CA -0.139 61.998 62.100 0.062 0.000 1.106 62 T CB 1.516 70.422 68.868 0.064 0.000 0.949 62 T HN 0.149 nan 8.240 nan 0.000 0.520 63 K N 2.704 123.139 120.400 0.057 0.000 2.248 63 K HA 0.564 4.885 4.320 0.002 0.000 0.281 63 K C -0.871 175.770 176.600 0.068 0.000 1.054 63 K CA -0.444 55.874 56.287 0.052 0.000 0.903 63 K CB 1.500 34.031 32.500 0.051 0.000 1.077 63 K HN 0.318 nan 8.250 nan 0.000 0.474 64 V N 2.618 122.569 119.914 0.062 0.000 2.841 64 V HA 0.412 4.533 4.120 0.002 0.000 0.310 64 V C -0.480 175.670 176.094 0.093 0.000 1.090 64 V CA -0.903 61.446 62.300 0.082 0.000 0.930 64 V CB 2.176 34.027 31.823 0.048 0.000 1.014 64 V HN 0.892 nan 8.190 nan 0.000 0.425 65 E N 3.805 124.101 120.200 0.160 0.000 2.392 65 E HA 0.815 5.167 4.350 0.002 0.000 0.279 65 E C -1.250 175.549 176.600 0.331 0.000 0.964 65 E CA -1.268 55.234 56.400 0.169 0.000 0.777 65 E CB 3.102 32.854 29.700 0.085 0.000 1.249 65 E HN 0.764 nan 8.360 nan 0.000 0.449 66 R N 0.221 120.889 120.500 0.280 0.000 2.795 66 R HA 0.389 4.730 4.340 0.002 0.000 0.268 66 R C -0.583 175.910 176.300 0.323 0.000 1.041 66 R CA -0.421 55.892 56.100 0.354 0.000 0.927 66 R CB 0.733 31.120 30.300 0.145 0.000 1.235 66 R HN 0.548 nan 8.270 nan 0.000 0.463 67 D N 0.678 121.278 120.400 0.333 0.000 2.099 67 D HA 0.035 4.677 4.640 0.002 0.000 0.278 67 D C 1.403 177.774 176.300 0.119 0.000 1.140 67 D CA 1.071 55.207 54.000 0.228 0.000 0.894 67 D CB -1.029 39.910 40.800 0.232 0.000 0.945 67 D HN 0.630 nan 8.370 nan 0.000 0.338 68 G N -1.074 107.759 108.800 0.056 0.000 2.744 68 G HA2 0.170 4.132 3.960 0.002 0.000 0.211 68 G HA3 0.170 4.132 3.960 0.002 0.000 0.211 68 G C 0.504 175.326 174.900 -0.129 0.000 1.146 68 G CA 0.112 45.197 45.100 -0.024 0.000 0.787 68 G HN 0.342 nan 8.290 nan 0.000 0.534 69 S N -1.099 114.442 115.700 -0.265 0.000 2.718 69 S HA 0.650 5.121 4.470 0.002 0.000 0.300 69 S C -0.753 173.511 174.600 -0.561 0.000 1.117 69 S CA -0.440 57.407 58.200 -0.589 0.000 1.002 69 S CB 2.379 64.864 63.200 -1.192 0.000 1.092 69 S HN -0.061 nan 8.310 nan 0.000 0.542 70 V N 2.008 121.603 119.914 -0.531 0.000 2.444 70 V HA 0.370 4.492 4.120 0.002 0.000 0.294 70 V C -1.010 174.906 176.094 -0.296 0.000 1.022 70 V CA -0.632 61.526 62.300 -0.236 0.000 0.850 70 V CB 1.231 32.972 31.823 -0.137 0.000 0.992 70 V HN 0.781 nan 8.190 nan 0.000 0.426 71 W N 5.430 126.729 121.300 -0.001 0.000 2.390 71 W HA 0.588 5.250 4.660 0.002 0.000 0.312 71 W C -0.766 175.760 176.519 0.012 0.000 1.123 71 W CA -0.603 56.750 57.345 0.013 0.000 1.202 71 W CB 1.726 31.194 29.460 0.014 0.000 1.251 71 W HN 0.289 nan 8.180 nan 0.000 0.511 72 I N 3.191 123.877 120.570 0.195 0.000 2.465 72 I HA 0.139 4.311 4.170 0.002 0.000 0.291 72 I C -0.548 175.651 176.117 0.138 0.000 1.014 72 I CA -0.548 60.830 61.300 0.132 0.000 1.093 72 I CB 1.809 39.858 38.000 0.082 0.000 1.267 72 I HN 0.284 nan 8.210 nan 0.000 0.431 73 D N 5.421 125.891 120.400 0.117 0.000 2.440 73 D HA 0.517 5.159 4.640 0.002 0.000 0.252 73 D C 0.071 176.433 176.300 0.102 0.000 1.180 73 D CA -0.283 53.780 54.000 0.106 0.000 0.894 73 D CB 1.848 42.704 40.800 0.092 0.000 1.111 73 D HN 0.618 nan 8.370 nan 0.000 0.544 74 A N 2.613 125.502 122.820 0.116 0.000 2.460 74 A HA 0.120 4.441 4.320 0.002 0.000 0.258 74 A C 1.794 179.478 177.584 0.168 0.000 1.300 74 A CA 0.399 52.523 52.037 0.144 0.000 0.913 74 A CB -0.185 18.912 19.000 0.161 0.000 1.031 74 A HN 0.488 nan 8.150 nan 0.000 0.512 75 S N 0.848 116.626 115.700 0.129 0.000 2.383 75 S HA -0.138 4.334 4.470 0.002 0.000 0.229 75 S C 0.910 175.606 174.600 0.160 0.000 1.030 75 S CA 1.427 59.703 58.200 0.127 0.000 1.002 75 S CB -0.348 62.905 63.200 0.088 0.000 0.829 75 S HN 0.516 nan 8.310 nan 0.000 0.467 76 N N 1.373 120.155 118.700 0.136 0.000 2.389 76 N HA 0.307 5.048 4.740 0.002 0.000 0.260 76 N C -0.883 174.681 175.510 0.091 0.000 1.191 76 N CA -0.105 53.015 53.050 0.117 0.000 0.885 76 N CB 1.002 39.529 38.487 0.066 0.000 1.162 76 N HN 0.207 nan 8.380 nan 0.000 0.512 77 V N 2.865 122.866 119.914 0.145 0.000 2.557 77 V HA -0.072 4.050 4.120 0.002 0.000 0.301 77 V C 0.988 177.005 176.094 -0.130 0.000 1.026 77 V CA 0.530 62.855 62.300 0.041 0.000 1.137 77 V CB 0.238 32.140 31.823 0.131 0.000 0.917 77 V HN 0.530 nan 8.190 nan 0.000 0.484 78 N N 2.169 120.748 118.700 -0.201 0.000 2.217 78 N HA 0.103 4.844 4.740 0.002 0.000 0.239 78 N C -0.535 174.610 175.510 -0.609 0.000 1.330 78 N CA -0.448 52.367 53.050 -0.393 0.000 0.838 78 N CB 0.113 38.471 38.487 -0.216 0.000 1.287 78 N HN 0.576 nan 8.380 nan 0.000 0.498 79 N N 0.426 118.826 118.700 -0.501 0.000 2.480 79 N HA 0.307 5.049 4.740 0.002 0.000 0.289 79 N C -1.540 173.842 175.510 -0.214 0.000 1.073 79 N CA -0.603 52.187 53.050 -0.433 0.000 0.885 79 N CB 0.588 38.957 38.487 -0.196 0.000 1.421 79 N HN -0.028 nan 8.380 nan 0.000 0.503 80 F N 0.669 120.548 119.950 -0.117 0.000 2.730 80 F HA 0.404 4.933 4.527 0.002 0.000 0.295 80 F C 0.971 176.755 175.800 -0.026 0.000 1.143 80 F CA -0.641 57.313 58.000 -0.077 0.000 1.367 80 F CB -0.204 38.756 39.000 -0.068 0.000 0.970 80 F HN 0.316 nan 8.300 nan 0.000 0.514 81 S N 1.031 116.792 115.700 0.101 0.000 2.552 81 S HA 0.802 5.273 4.470 0.002 0.000 0.314 81 S C -0.408 174.223 174.600 0.052 0.000 1.099 81 S CA -0.496 57.740 58.200 0.059 0.000 1.070 81 S CB 0.810 64.010 63.200 0.000 0.000 0.998 81 S HN 0.197 nan 8.310 nan 0.000 0.474 82 A N 7.104 129.963 122.820 0.064 0.000 2.294 82 A HA 0.657 4.978 4.320 0.002 0.000 0.316 82 A C -2.413 175.202 177.584 0.051 0.000 1.359 82 A CA -1.627 50.449 52.037 0.066 0.000 0.956 82 A CB 0.136 19.185 19.000 0.081 0.000 1.155 82 A HN 0.673 nan 8.150 nan 0.000 0.544 83 P HA -0.011 nan 4.420 nan 0.000 0.274 83 P C 0.356 177.702 177.300 0.077 0.000 1.231 83 P CA -0.106 63.031 63.100 0.061 0.000 0.790 83 P CB 0.694 32.420 31.700 0.044 0.000 0.951 84 Y N 3.550 123.855 120.300 0.008 0.000 2.102 84 Y HA -0.334 4.217 4.550 0.002 0.000 0.280 84 Y C 1.945 177.850 175.900 0.009 0.000 1.178 84 Y CA 2.946 61.053 58.100 0.011 0.000 1.146 84 Y CB -1.144 37.323 38.460 0.011 0.000 0.968 84 Y HN 0.477 nan 8.280 nan 0.000 0.504 85 D N -0.677 119.695 120.400 -0.048 0.000 2.265 85 D HA -0.209 4.433 4.640 0.002 0.000 0.208 85 D C 1.578 177.791 176.300 -0.144 0.000 0.977 85 D CA 1.838 55.763 54.000 -0.125 0.000 0.871 85 D CB -0.614 40.194 40.800 0.013 0.000 0.925 85 D HN 0.496 nan 8.370 nan 0.000 0.485 86 L N 0.089 121.255 121.223 -0.095 0.000 2.590 86 L HA 0.169 4.510 4.340 0.002 0.000 0.227 86 L C 1.889 178.722 176.870 -0.061 0.000 1.099 86 L CA 0.095 54.901 54.840 -0.056 0.000 0.872 86 L CB 0.504 42.561 42.059 -0.003 0.000 1.088 86 L HN 0.206 nan 8.230 nan 0.000 0.479 87 V N -3.056 116.790 119.914 -0.112 0.000 3.621 87 V HA 0.005 4.127 4.120 0.002 0.000 0.263 87 V C 2.246 178.239 176.094 -0.168 0.000 1.272 87 V CA 0.380 62.625 62.300 -0.092 0.000 1.080 87 V CB -0.126 31.665 31.823 -0.054 0.000 0.816 87 V HN 0.422 nan 8.190 nan 0.000 0.451 88 K N 2.612 122.800 120.400 -0.354 0.000 2.228 88 K HA -0.211 4.110 4.320 0.002 0.000 0.205 88 K C 1.756 178.243 176.600 -0.189 0.000 1.045 88 K CA 2.307 58.352 56.287 -0.403 0.000 0.931 88 K CB -1.082 30.893 32.500 -0.876 0.000 0.727 88 K HN 0.657 nan 8.250 nan 0.000 0.458 89 T N -2.014 112.455 114.554 -0.141 0.000 3.144 89 T HA 0.205 4.556 4.350 0.002 0.000 0.249 89 T C 0.430 175.106 174.700 -0.041 0.000 1.089 89 T CA -0.474 61.582 62.100 -0.073 0.000 0.989 89 T CB -0.049 68.785 68.868 -0.057 0.000 0.992 89 T HN 0.297 nan 8.240 nan 0.000 0.540 90 M N 0.686 120.255 119.600 -0.052 0.000 2.221 90 M HA 0.486 4.967 4.480 0.002 0.000 0.259 90 M C -0.032 176.219 176.300 -0.082 0.000 1.001 90 M CA -0.775 54.504 55.300 -0.034 0.000 1.009 90 M CB 1.518 34.129 32.600 0.019 0.000 1.939 90 M HN -0.178 nan 8.290 nan 0.000 0.477 91 R N 2.181 122.613 120.500 -0.113 0.000 2.120 91 R HA 0.064 4.405 4.340 0.002 0.000 0.234 91 R C 1.877 177.976 176.300 -0.336 0.000 1.123 91 R CA 1.992 57.974 56.100 -0.197 0.000 0.975 91 R CB -0.477 29.713 30.300 -0.182 0.000 0.866 91 R HN 0.813 nan 8.270 nan 0.000 0.446 92 A N -0.254 122.382 122.820 -0.307 0.000 2.131 92 A HA -0.132 4.189 4.320 0.002 0.000 0.220 92 A C 1.971 179.268 177.584 -0.478 0.000 1.158 92 A CA 1.626 53.380 52.037 -0.472 0.000 0.665 92 A CB -0.521 18.460 19.000 -0.031 0.000 0.795 92 A HN 0.282 nan 8.150 nan 0.000 0.460 93 S N -0.389 115.124 115.700 -0.310 0.000 2.440 93 S HA -0.185 4.287 4.470 0.002 0.000 0.240 93 S C 1.671 175.979 174.600 -0.487 0.000 1.014 93 S CA 1.298 59.287 58.200 -0.352 0.000 0.980 93 S CB -0.444 62.691 63.200 -0.108 0.000 0.775 93 S HN 0.624 nan 8.310 nan 0.000 0.499 94 I N 0.859 121.135 120.570 -0.490 0.000 2.530 94 I HA -0.112 4.060 4.170 0.002 0.000 0.257 94 I C 1.351 177.271 176.117 -0.330 0.000 1.179 94 I CA 0.885 61.916 61.300 -0.447 0.000 1.440 94 I CB -0.427 37.166 38.000 -0.679 0.000 1.087 94 I HN 0.381 nan 8.210 nan 0.000 0.440 95 W N 0.495 121.459 121.300 -0.560 0.000 2.721 95 W HA 0.103 4.765 4.660 0.003 0.000 0.245 95 W C 2.331 178.607 176.519 -0.405 0.000 1.276 95 W CA 0.722 57.792 57.345 -0.458 0.000 1.342 95 W CB -1.170 28.022 29.460 -0.446 0.000 1.135 95 W HN 0.312 nan 8.180 nan 0.000 0.654 96 A N -0.286 122.361 122.820 -0.289 0.000 2.067 96 A HA -0.055 4.266 4.320 0.002 0.000 0.217 96 A C 1.954 179.603 177.584 0.110 0.000 1.156 96 A CA 0.776 52.874 52.037 0.102 0.000 0.683 96 A CB -0.495 18.611 19.000 0.177 0.000 0.808 96 A HN 0.154 nan 8.150 nan 0.000 0.455 97 L N 0.103 121.354 121.223 0.046 0.000 1.994 97 L HA 0.000 4.342 4.340 0.002 0.000 0.208 97 L C 2.440 179.359 176.870 0.082 0.000 1.071 97 L CA 2.358 57.234 54.840 0.061 0.000 0.745 97 L CB -1.038 41.036 42.059 0.025 0.000 0.892 97 L HN 0.292 nan 8.230 nan 0.000 0.431 98 G N -0.635 108.228 108.800 0.105 0.000 2.446 98 G HA2 -0.208 3.753 3.960 0.002 0.000 0.217 98 G HA3 -0.208 3.753 3.960 0.002 0.000 0.217 98 G C -0.683 174.259 174.900 0.071 0.000 1.168 98 G CA 0.959 46.114 45.100 0.092 0.000 0.771 98 G HN 0.381 nan 8.290 nan 0.000 0.551 99 P HA -0.007 nan 4.420 nan 0.000 0.217 99 P C 2.074 179.425 177.300 0.083 0.000 1.150 99 P CA 0.611 63.763 63.100 0.086 0.000 0.832 99 P CB -0.068 31.721 31.700 0.147 0.000 0.787 100 L N -1.229 120.068 121.223 0.123 0.000 2.017 100 L HA -0.150 4.191 4.340 0.002 0.000 0.208 100 L C 2.320 179.191 176.870 0.002 0.000 1.073 100 L CA 1.433 56.344 54.840 0.118 0.000 0.745 100 L CB -1.150 40.962 42.059 0.088 0.000 0.894 100 L HN -0.134 nan 8.230 nan 0.000 0.432 101 V N -0.060 119.854 119.914 0.001 0.000 2.427 101 V HA -0.247 3.874 4.120 0.002 0.000 0.248 101 V C 2.709 178.776 176.094 -0.045 0.000 1.051 101 V CA 1.688 63.975 62.300 -0.022 0.000 1.048 101 V CB -0.906 30.923 31.823 0.010 0.000 0.666 101 V HN 0.468 nan 8.190 nan 0.000 0.456 102 A N -0.006 122.789 122.820 -0.042 0.000 1.898 102 A HA -0.217 4.104 4.320 0.002 0.000 0.216 102 A C 2.429 179.927 177.584 -0.143 0.000 1.181 102 A CA 2.064 54.060 52.037 -0.069 0.000 0.620 102 A CB -0.414 18.556 19.000 -0.050 0.000 0.819 102 A HN 0.496 nan 8.150 nan 0.000 0.442 103 R N -2.363 118.000 120.500 -0.228 0.000 2.128 103 R HA 0.150 4.491 4.340 0.002 0.000 0.211 103 R C 0.978 176.883 176.300 -0.658 0.000 1.067 103 R CA 0.916 56.727 56.100 -0.482 0.000 1.010 103 R CB -0.043 29.847 30.300 -0.684 0.000 0.922 103 R HN 0.472 nan 8.270 nan 0.000 0.457 104 F N -1.021 118.768 119.950 -0.268 0.000 2.704 104 F HA 0.379 4.908 4.527 0.003 0.000 0.304 104 F C 1.388 177.004 175.800 -0.308 0.000 1.094 104 F CA 0.376 58.138 58.000 -0.397 0.000 1.275 104 F CB 1.459 39.824 39.000 -1.059 0.000 1.073 104 F HN 0.292 nan 8.300 nan 0.000 0.586 105 G N 0.530 109.282 108.800 -0.081 0.000 2.179 105 G HA2 -0.245 3.717 3.960 0.002 0.000 0.260 105 G HA3 -0.245 3.717 3.960 0.002 0.000 0.260 105 G C 0.078 174.969 174.900 -0.014 0.000 0.977 105 G CA 0.009 45.090 45.100 -0.030 0.000 0.641 105 G HN 0.401 nan 8.290 nan 0.000 0.533 106 Q N -1.156 118.599 119.800 -0.074 0.000 2.391 106 Q HA 0.614 4.955 4.340 0.002 0.000 0.279 106 Q C -0.308 175.682 176.000 -0.016 0.000 1.028 106 Q CA -0.363 55.445 55.803 0.009 0.000 0.836 106 Q CB 2.448 31.277 28.738 0.151 0.000 1.414 106 Q HN 1.027 nan 8.270 nan 0.000 0.397 107 G N 0.910 109.752 108.800 0.070 0.000 2.667 107 G HA2 0.522 4.483 3.960 0.002 0.000 0.294 107 G HA3 0.522 4.483 3.960 0.002 0.000 0.294 107 G C -2.127 172.832 174.900 0.099 0.000 1.467 107 G CA -0.339 44.819 45.100 0.097 0.000 0.852 107 G HN 0.388 nan 8.290 nan 0.000 0.521 108 Q N -0.466 119.394 119.800 0.100 0.000 2.309 108 Q HA 0.635 4.976 4.340 0.002 0.000 0.273 108 Q C -1.448 174.594 176.000 0.071 0.000 1.040 108 Q CA -0.913 54.937 55.803 0.079 0.000 0.834 108 Q CB 2.880 31.632 28.738 0.024 0.000 1.345 108 Q HN 1.224 nan 8.270 nan 0.000 0.414 109 V N 0.177 120.139 119.914 0.080 0.000 2.760 109 V HA 0.712 4.834 4.120 0.002 0.000 0.309 109 V C -0.340 175.812 176.094 0.097 0.000 1.077 109 V CA -0.734 61.601 62.300 0.058 0.000 0.910 109 V CB 1.464 33.288 31.823 0.001 0.000 1.008 109 V HN 0.760 nan 8.190 nan 0.000 0.424 110 S N 4.650 120.412 115.700 0.103 0.000 2.576 110 S HA 0.710 5.182 4.470 0.002 0.000 0.276 110 S C -0.502 174.164 174.600 0.110 0.000 1.339 110 S CA -0.298 57.999 58.200 0.162 0.000 1.039 110 S CB 0.266 63.595 63.200 0.214 0.000 0.902 110 S HN 0.759 nan 8.310 nan 0.000 0.516 111 L N 4.163 125.456 121.223 0.116 0.000 2.410 111 L HA 0.478 4.820 4.340 0.002 0.000 0.270 111 L C -2.427 174.495 176.870 0.087 0.000 0.983 111 L CA -2.204 52.664 54.840 0.048 0.000 0.822 111 L CB 2.124 44.175 42.059 -0.013 0.000 1.285 111 L HN 0.514 nan 8.230 nan 0.000 0.409 112 P HA 0.120 nan 4.420 nan 0.000 0.268 112 P C 0.080 177.406 177.300 0.044 0.000 1.205 112 P CA -0.030 63.138 63.100 0.113 0.000 0.771 112 P CB 0.864 32.610 31.700 0.077 0.000 0.858 113 G N 0.924 109.745 108.800 0.035 0.000 2.535 113 G HA2 0.606 4.568 3.960 0.002 0.000 0.282 113 G HA3 0.606 4.568 3.960 0.002 0.000 0.282 113 G C -0.330 174.570 174.900 0.000 0.000 1.350 113 G CA -0.288 44.813 45.100 0.001 0.000 1.039 113 G HN 0.727 nan 8.290 nan 0.000 0.509 114 G N -2.657 106.139 108.800 -0.008 0.000 2.442 114 G HA2 0.398 4.359 3.960 0.002 0.000 0.296 114 G HA3 0.398 4.359 3.960 0.002 0.000 0.296 114 G C 0.141 175.037 174.900 -0.007 0.000 1.564 114 G CA 0.358 45.455 45.100 -0.004 0.000 0.828 114 G HN 0.589 nan 8.290 nan 0.000 0.571 115 S N -0.350 115.348 115.700 -0.003 0.000 2.496 115 S HA 0.319 4.791 4.470 0.002 0.000 0.224 115 S C 1.429 176.029 174.600 -0.001 0.000 0.996 115 S CA 0.779 58.977 58.200 -0.003 0.000 0.927 115 S CB 0.126 63.325 63.200 -0.001 0.000 0.774 115 S HN 1.244 nan 8.310 nan 0.000 0.524 116 A N 2.230 125.051 122.820 0.001 0.000 2.366 116 A HA 0.627 4.948 4.320 0.002 0.000 0.272 116 A C -0.030 177.557 177.584 0.005 0.000 1.135 116 A CA -0.522 51.518 52.037 0.005 0.000 0.804 116 A CB -0.251 18.754 19.000 0.008 0.000 1.064 116 A HN 0.530 nan 8.150 nan 0.000 0.499 117 I N -0.549 120.026 120.570 0.009 0.000 2.608 117 I HA 0.898 5.070 4.170 0.002 0.000 0.295 117 I C 0.067 176.198 176.117 0.022 0.000 1.049 117 I CA -0.388 60.919 61.300 0.012 0.000 1.063 117 I CB 2.192 40.198 38.000 0.010 0.000 1.248 117 I HN 1.453 nan 8.210 nan 0.000 0.424 118 G N 3.705 112.525 108.800 0.033 0.000 3.225 118 G HA2 0.428 4.389 3.960 0.002 0.000 0.686 118 G HA3 0.428 4.389 3.960 0.002 0.000 0.686 118 G C 0.241 175.168 174.900 0.046 0.000 1.105 118 G CA -0.449 44.678 45.100 0.046 0.000 0.831 118 G HN 2.398 nan 8.290 nan 0.000 0.578 119 A N 0.471 123.329 122.820 0.063 0.000 2.832 119 A HA -0.165 4.157 4.320 0.002 0.000 0.280 119 A C 1.214 178.825 177.584 0.045 0.000 1.464 119 A CA 2.220 54.292 52.037 0.058 0.000 0.804 119 A CB -1.099 17.928 19.000 0.044 0.000 1.020 119 A HN 1.585 nan 8.150 nan 0.000 0.563 120 R N -1.176 119.345 120.500 0.035 0.000 2.594 120 R HA 0.300 4.641 4.340 0.002 0.000 0.272 120 R C -1.280 175.030 176.300 0.015 0.000 1.074 120 R CA -1.577 54.530 56.100 0.012 0.000 1.105 120 R CB -0.174 30.119 30.300 -0.011 0.000 1.008 120 R HN 0.220 nan 8.270 nan 0.000 0.472 121 P HA -0.206 nan 4.420 nan 0.000 0.216 121 P C 1.282 178.609 177.300 0.045 0.000 1.157 121 P CA 1.427 64.537 63.100 0.015 0.000 0.880 121 P CB 0.094 31.774 31.700 -0.034 0.000 0.791 122 V N -3.266 116.613 119.914 -0.059 0.000 2.970 122 V HA -0.163 3.959 4.120 0.002 0.000 0.260 122 V C 1.518 177.606 176.094 -0.010 0.000 1.100 122 V CA 1.803 64.043 62.300 -0.099 0.000 1.122 122 V CB -1.373 30.311 31.823 -0.231 0.000 0.721 122 V HN -0.020 nan 8.190 nan 0.000 0.483 123 D N 1.590 121.969 120.400 -0.034 0.000 2.133 123 D HA -0.208 4.433 4.640 0.002 0.000 0.192 123 D C 2.094 178.358 176.300 -0.059 0.000 1.001 123 D CA 2.111 56.034 54.000 -0.128 0.000 0.844 123 D CB -0.418 40.416 40.800 0.057 0.000 0.944 123 D HN 0.490 nan 8.370 nan 0.000 0.447 124 L N 0.187 121.481 121.223 0.119 0.000 2.201 124 L HA -0.142 4.200 4.340 0.002 0.000 0.212 124 L C 2.461 179.367 176.870 0.059 0.000 1.105 124 L CA 0.881 55.800 54.840 0.131 0.000 0.775 124 L CB -0.397 41.698 42.059 0.060 0.000 0.913 124 L HN 0.222 nan 8.230 nan 0.000 0.440 125 H N -0.229 118.828 119.070 -0.023 0.000 2.326 125 H HA -0.131 4.427 4.556 0.002 0.000 0.301 125 H C 2.441 177.734 175.328 -0.058 0.000 1.081 125 H CA 1.689 57.726 56.048 -0.018 0.000 1.334 125 H CB 0.095 29.829 29.762 -0.048 0.000 1.385 125 H HN 0.320 nan 8.280 nan 0.000 0.504 126 I N 0.369 120.918 120.570 -0.035 0.000 2.127 126 I HA -0.294 3.878 4.170 0.002 0.000 0.241 126 I C 2.171 178.199 176.117 -0.148 0.000 1.075 126 I CA 1.491 62.670 61.300 -0.200 0.000 1.334 126 I CB -0.382 37.310 38.000 -0.513 0.000 1.040 126 I HN 0.088 nan 8.210 nan 0.000 0.405 127 F N 0.271 120.249 119.950 0.048 0.000 2.293 127 F HA -0.082 4.446 4.527 0.002 0.000 0.300 127 F C 2.495 178.312 175.800 0.028 0.000 1.086 127 F CA 0.699 58.717 58.000 0.030 0.000 1.375 127 F CB -0.702 38.310 39.000 0.020 0.000 1.045 127 F HN 0.068 nan 8.300 nan 0.000 0.516 128 G N 0.453 109.358 108.800 0.174 0.000 2.404 128 G HA2 -0.160 3.801 3.960 0.002 0.000 0.215 128 G HA3 -0.160 3.801 3.960 0.002 0.000 0.215 128 G C 1.648 176.602 174.900 0.089 0.000 1.174 128 G CA 0.475 45.641 45.100 0.110 0.000 0.780 128 G HN 0.254 nan 8.290 nan 0.000 0.537 129 L N 0.175 121.446 121.223 0.080 0.000 2.083 129 L HA -0.037 4.304 4.340 0.002 0.000 0.209 129 L C 2.741 179.651 176.870 0.067 0.000 1.083 129 L CA 1.365 56.244 54.840 0.064 0.000 0.752 129 L CB -0.351 41.741 42.059 0.056 0.000 0.899 129 L HN 0.352 nan 8.230 nan 0.000 0.433 130 E N 0.411 120.664 120.200 0.089 0.000 2.077 130 E HA -0.233 4.118 4.350 0.002 0.000 0.193 130 E C 2.033 178.686 176.600 0.089 0.000 0.989 130 E CA 1.030 57.490 56.400 0.100 0.000 0.800 130 E CB 0.226 30.023 29.700 0.162 0.000 0.746 130 E HN 0.245 nan 8.360 nan 0.000 0.452 131 K N 0.332 120.789 120.400 0.095 0.000 2.209 131 K HA -0.091 4.231 4.320 0.002 0.000 0.204 131 K C 2.000 178.632 176.600 0.053 0.000 1.048 131 K CA 0.650 56.979 56.287 0.071 0.000 0.940 131 K CB -0.168 32.375 32.500 0.071 0.000 0.729 131 K HN 0.321 nan 8.250 nan 0.000 0.451 132 L N -0.228 121.026 121.223 0.050 0.000 2.599 132 L HA 0.027 4.369 4.340 0.002 0.000 0.230 132 L C 1.091 177.979 176.870 0.030 0.000 1.141 132 L CA 0.529 55.390 54.840 0.035 0.000 0.877 132 L CB -0.183 41.894 42.059 0.030 0.000 1.009 132 L HN 0.392 nan 8.230 nan 0.000 0.447 133 G N -0.575 108.247 108.800 0.037 0.000 2.184 133 G HA2 -0.206 3.756 3.960 0.002 0.000 0.206 133 G HA3 -0.206 3.756 3.960 0.002 0.000 0.206 133 G C 0.354 175.274 174.900 0.033 0.000 0.995 133 G CA -0.135 44.984 45.100 0.032 0.000 0.651 133 G HN 0.438 nan 8.290 nan 0.000 0.511 134 A N 0.169 123.012 122.820 0.038 0.000 2.351 134 A HA 0.636 4.957 4.320 0.002 0.000 0.257 134 A C 0.422 178.032 177.584 0.044 0.000 1.087 134 A CA 0.587 52.647 52.037 0.038 0.000 0.798 134 A CB 0.531 19.554 19.000 0.038 0.000 1.033 134 A HN 0.702 nan 8.150 nan 0.000 0.488 135 E N 1.909 122.135 120.200 0.042 0.000 2.174 135 E HA 0.423 4.774 4.350 0.002 0.000 0.282 135 E C -1.049 175.579 176.600 0.047 0.000 0.992 135 E CA -0.561 55.867 56.400 0.045 0.000 0.803 135 E CB 0.500 30.226 29.700 0.043 0.000 1.090 135 E HN 0.462 nan 8.360 nan 0.000 0.396 136 I N 4.153 124.750 120.570 0.045 0.000 2.377 136 I HA 0.335 4.506 4.170 0.002 0.000 0.293 136 I C -0.013 176.125 176.117 0.035 0.000 0.987 136 I CA -0.676 60.644 61.300 0.033 0.000 1.185 136 I CB 1.326 39.329 38.000 0.005 0.000 1.341 136 I HN 0.528 nan 8.210 nan 0.000 0.455 137 K N 6.688 127.118 120.400 0.050 0.000 2.376 137 K HA 0.710 5.032 4.320 0.002 0.000 0.257 137 K C -1.232 175.363 176.600 -0.009 0.000 0.939 137 K CA -0.625 55.693 56.287 0.052 0.000 0.809 137 K CB 2.568 35.140 32.500 0.120 0.000 1.121 137 K HN 0.432 nan 8.250 nan 0.000 0.425 138 L N 2.392 123.548 121.223 -0.111 0.000 2.362 138 L HA 0.514 4.855 4.340 0.002 0.000 0.275 138 L C -0.369 176.270 176.870 -0.385 0.000 0.998 138 L CA -0.685 53.990 54.840 -0.275 0.000 0.820 138 L CB 1.871 43.820 42.059 -0.184 0.000 1.270 138 L HN 0.547 nan 8.230 nan 0.000 0.415 139 E N 1.874 121.626 120.200 -0.747 0.000 2.331 139 E HA 0.236 4.587 4.350 0.002 0.000 0.275 139 E C -1.176 175.131 176.600 -0.489 0.000 0.895 139 E CA -0.952 55.118 56.400 -0.551 0.000 0.753 139 E CB 2.621 32.009 29.700 -0.519 0.000 1.216 139 E HN 0.426 nan 8.360 nan 0.000 0.434 140 E N 0.242 120.303 120.200 -0.233 0.000 2.708 140 E HA -0.057 4.294 4.350 0.002 0.000 0.260 140 E C 0.938 177.461 176.600 -0.128 0.000 0.937 140 E CA 1.617 57.925 56.400 -0.154 0.000 0.953 140 E CB 0.607 30.256 29.700 -0.085 0.000 0.915 140 E HN 0.918 nan 8.360 nan 0.000 0.487 141 G N 2.510 111.258 108.800 -0.087 0.000 2.217 141 G HA2 -0.299 3.662 3.960 0.002 0.000 0.246 141 G HA3 -0.299 3.662 3.960 0.002 0.000 0.246 141 G C -0.242 174.719 174.900 0.102 0.000 0.990 141 G CA 0.665 45.770 45.100 0.007 0.000 0.627 141 G HN 0.641 nan 8.290 nan 0.000 0.522 142 Y N -2.140 118.150 120.300 -0.016 0.000 2.656 142 Y HA 0.762 5.314 4.550 0.002 0.000 0.334 142 Y C -1.225 174.660 175.900 -0.025 0.000 1.179 142 Y CA -1.306 56.787 58.100 -0.012 0.000 1.050 142 Y CB 1.337 39.798 38.460 0.001 0.000 1.308 142 Y HN 0.939 nan 8.280 nan 0.000 0.456 143 V N 3.060 123.117 119.914 0.238 0.000 2.638 143 V HA 0.640 4.761 4.120 0.002 0.000 0.306 143 V C -1.483 174.765 176.094 0.256 0.000 1.052 143 V CA -0.668 61.708 62.300 0.126 0.000 0.885 143 V CB 1.556 33.376 31.823 -0.006 0.000 0.999 143 V HN 1.013 nan 8.190 nan 0.000 0.424 144 K N 5.465 126.016 120.400 0.253 0.000 2.316 144 K HA 0.919 5.240 4.320 0.002 0.000 0.251 144 K C -1.034 175.633 176.600 0.111 0.000 0.934 144 K CA -0.313 56.086 56.287 0.187 0.000 0.802 144 K CB 2.124 34.753 32.500 0.216 0.000 1.171 144 K HN 0.998 nan 8.250 nan 0.000 0.426 145 A N 1.608 124.478 122.820 0.083 0.000 2.475 145 A HA 0.716 5.037 4.320 0.002 0.000 0.301 145 A C -1.262 176.356 177.584 0.057 0.000 1.059 145 A CA -0.595 51.479 52.037 0.061 0.000 0.710 145 A CB 1.662 20.691 19.000 0.047 0.000 1.288 145 A HN 0.848 nan 8.150 nan 0.000 0.408 146 S N -0.483 115.246 115.700 0.049 0.000 2.625 146 S HA 0.809 5.281 4.470 0.002 0.000 0.271 146 S C -1.446 173.175 174.600 0.034 0.000 1.161 146 S CA -0.405 57.821 58.200 0.044 0.000 0.820 146 S CB 1.258 64.491 63.200 0.055 0.000 1.137 146 S HN 2.159 nan 8.310 nan 0.000 0.470 147 V N 1.093 121.024 119.914 0.027 0.000 2.888 147 V HA 0.656 4.777 4.120 0.002 0.000 0.309 147 V C -1.614 174.493 176.094 0.022 0.000 1.114 147 V CA -0.749 61.565 62.300 0.022 0.000 0.940 147 V CB 2.131 33.961 31.823 0.012 0.000 1.021 147 V HN 1.066 nan 8.190 nan 0.000 0.426 148 N N 4.269 122.982 118.700 0.022 0.000 2.469 148 N HA 0.625 5.366 4.740 0.002 0.000 0.239 148 N C 0.334 175.852 175.510 0.015 0.000 1.053 148 N CA 1.566 54.629 53.050 0.022 0.000 0.937 148 N CB 0.743 39.244 38.487 0.022 0.000 1.163 148 N HN 1.423 nan 8.380 nan 0.000 0.509 149 G N 2.844 111.652 108.800 0.012 0.000 2.545 149 G HA2 -0.212 3.750 3.960 0.002 0.000 0.240 149 G HA3 -0.212 3.750 3.960 0.002 0.000 0.240 149 G C -0.516 174.381 174.900 -0.005 0.000 1.172 149 G CA -0.590 44.513 45.100 0.005 0.000 0.949 149 G HN 0.646 nan 8.290 nan 0.000 0.574 150 R N -0.495 119.999 120.500 -0.010 0.000 2.720 150 R HA 0.678 5.019 4.340 0.002 0.000 0.272 150 R C 0.585 176.878 176.300 -0.013 0.000 0.991 150 R CA -0.845 55.243 56.100 -0.021 0.000 1.010 150 R CB 1.018 31.302 30.300 -0.026 0.000 1.141 150 R HN 0.477 nan 8.270 nan 0.000 0.494 151 L N 1.405 122.618 121.223 -0.017 0.000 2.476 151 L HA 0.162 4.504 4.340 0.002 0.000 0.264 151 L C 0.432 177.298 176.870 -0.006 0.000 1.224 151 L CA 0.465 55.301 54.840 -0.006 0.000 0.821 151 L CB 0.196 42.250 42.059 -0.007 0.000 1.101 151 L HN 0.391 nan 8.230 nan 0.000 0.488 152 K N 0.557 120.958 120.400 0.002 0.000 2.376 152 K HA 0.391 4.712 4.320 0.002 0.000 0.257 152 K C -0.202 176.400 176.600 0.004 0.000 0.939 152 K CA -0.636 55.652 56.287 0.001 0.000 0.809 152 K CB 1.648 34.152 32.500 0.007 0.000 1.121 152 K HN 0.688 nan 8.250 nan 0.000 0.425 153 G N 1.988 110.786 108.800 -0.003 0.000 2.391 153 G HA2 0.361 4.323 3.960 0.002 0.000 0.234 153 G HA3 0.361 4.323 3.960 0.002 0.000 0.234 153 G C -0.668 174.237 174.900 0.009 0.000 1.284 153 G CA -0.029 45.068 45.100 -0.004 0.000 0.873 153 G HN 0.689 nan 8.290 nan 0.000 0.549 154 A N 1.601 124.432 122.820 0.018 0.000 2.566 154 A HA 0.678 4.999 4.320 0.002 0.000 0.292 154 A C -0.892 176.739 177.584 0.078 0.000 1.112 154 A CA -0.757 51.309 52.037 0.048 0.000 0.707 154 A CB 1.176 20.207 19.000 0.052 0.000 1.302 154 A HN 0.931 nan 8.150 nan 0.000 0.409 155 H N 0.650 119.720 119.070 0.001 0.000 2.640 155 H HA 0.616 5.174 4.556 0.003 0.000 0.297 155 H C -0.982 174.347 175.328 0.001 0.000 1.073 155 H CA -0.328 55.720 56.048 -0.001 0.000 1.305 155 H CB 0.238 29.998 29.762 -0.003 0.000 1.404 155 H HN 0.472 nan 8.280 nan 0.000 0.459 156 I N 6.073 126.782 120.570 0.231 0.000 2.406 156 I HA 0.174 4.345 4.170 0.002 0.000 0.290 156 I C -0.668 175.510 176.117 0.102 0.000 0.999 156 I CA -0.963 60.407 61.300 0.116 0.000 1.124 156 I CB 1.946 39.993 38.000 0.080 0.000 1.289 156 I HN 0.325 nan 8.210 nan 0.000 0.441 157 V N 6.967 126.902 119.914 0.035 0.000 2.328 157 V HA 0.372 4.494 4.120 0.002 0.000 0.278 157 V C 0.279 176.379 176.094 0.010 0.000 1.021 157 V CA -0.550 61.757 62.300 0.012 0.000 0.838 157 V CB 1.295 33.092 31.823 -0.043 0.000 0.999 157 V HN 0.646 nan 8.190 nan 0.000 0.447 158 M N 2.967 122.578 119.600 0.018 0.000 2.162 158 M HA 0.247 4.728 4.480 0.002 0.000 0.356 158 M C 0.944 177.247 176.300 0.005 0.000 1.303 158 M CA -0.142 55.168 55.300 0.016 0.000 1.116 158 M CB 0.706 33.316 32.600 0.018 0.000 1.632 158 M HN 0.634 nan 8.290 nan 0.000 0.469 159 D N 2.480 122.881 120.400 0.002 0.000 2.224 159 D HA -0.010 4.631 4.640 0.002 0.000 0.205 159 D C -0.126 176.171 176.300 -0.003 0.000 0.965 159 D CA 1.370 55.367 54.000 -0.006 0.000 0.852 159 D CB 0.613 41.406 40.800 -0.011 0.000 0.947 159 D HN 0.460 nan 8.370 nan 0.000 0.494 160 K N -0.537 119.864 120.400 0.003 0.000 2.477 160 K HA 0.403 4.725 4.320 0.002 0.000 0.255 160 K C -1.352 175.248 176.600 0.000 0.000 0.952 160 K CA -0.994 55.292 56.287 -0.002 0.000 0.826 160 K CB 3.059 35.559 32.500 0.000 0.000 1.331 160 K HN -0.274 nan 8.250 nan 0.000 0.437 161 V N 1.839 121.750 119.914 -0.006 0.000 2.521 161 V HA 0.151 4.272 4.120 0.002 0.000 0.286 161 V C -0.104 175.992 176.094 0.002 0.000 1.034 161 V CA 0.209 62.509 62.300 -0.000 0.000 1.045 161 V CB 1.097 32.919 31.823 -0.003 0.000 0.974 161 V HN 0.709 nan 8.190 nan 0.000 0.480 162 S N 3.912 119.617 115.700 0.009 0.000 2.733 162 S HA 0.371 4.842 4.470 0.002 0.000 0.294 162 S C 0.410 175.030 174.600 0.034 0.000 1.149 162 S CA -0.607 57.601 58.200 0.015 0.000 1.034 162 S CB 1.803 64.997 63.200 -0.010 0.000 1.015 162 S HN 0.347 nan 8.310 nan 0.000 0.486 163 V N 5.345 125.304 119.914 0.074 0.000 2.358 163 V HA -0.001 4.120 4.120 0.002 0.000 0.246 163 V C 2.632 178.856 176.094 0.218 0.000 1.047 163 V CA 2.575 64.950 62.300 0.124 0.000 1.035 163 V CB -1.108 30.806 31.823 0.153 0.000 0.658 163 V HN 0.945 nan 8.190 nan 0.000 0.452 164 G N -0.327 108.612 108.800 0.232 0.000 2.459 164 G HA2 -0.237 3.725 3.960 0.002 0.000 0.217 164 G HA3 -0.237 3.725 3.960 0.002 0.000 0.217 164 G C 1.741 176.670 174.900 0.049 0.000 1.183 164 G CA 1.074 46.388 45.100 0.357 0.000 0.776 164 G HN 0.611 nan 8.290 nan 0.000 0.552 165 A N -0.091 122.498 122.820 -0.385 0.000 1.968 165 A HA 0.069 4.390 4.320 0.002 0.000 0.217 165 A C 2.501 180.011 177.584 -0.124 0.000 1.169 165 A CA 2.263 53.997 52.037 -0.504 0.000 0.638 165 A CB -0.732 18.053 19.000 -0.358 0.000 0.812 165 A HN 0.297 nan 8.150 nan 0.000 0.446 166 T N -0.313 114.224 114.554 -0.029 0.000 2.746 166 T HA -0.123 4.229 4.350 0.002 0.000 0.267 166 T C 1.878 176.584 174.700 0.009 0.000 1.039 166 T CA 1.614 63.715 62.100 0.001 0.000 1.142 166 T CB -0.376 68.500 68.868 0.014 0.000 0.866 166 T HN 0.155 nan 8.240 nan 0.000 0.444 167 V N 1.342 121.284 119.914 0.047 0.000 2.295 167 V HA -0.194 3.928 4.120 0.002 0.000 0.246 167 V C 2.804 178.894 176.094 -0.008 0.000 1.049 167 V CA 2.011 64.280 62.300 -0.051 0.000 1.024 167 V CB -1.069 30.602 31.823 -0.253 0.000 0.648 167 V HN 0.511 nan 8.190 nan 0.000 0.447 168 T N 0.179 114.831 114.554 0.162 0.000 2.684 168 T HA -0.156 4.195 4.350 0.002 0.000 0.267 168 T C 1.797 176.546 174.700 0.081 0.000 1.036 168 T CA 1.961 64.180 62.100 0.198 0.000 1.148 168 T CB -0.283 68.784 68.868 0.330 0.000 0.863 168 T HN 0.333 nan 8.240 nan 0.000 0.436 169 I N 0.666 121.261 120.570 0.041 0.000 2.179 169 I HA -0.170 4.001 4.170 0.002 0.000 0.242 169 I C 2.571 178.693 176.117 0.008 0.000 1.088 169 I CA 1.285 62.600 61.300 0.025 0.000 1.357 169 I CB -0.350 37.659 38.000 0.016 0.000 1.051 169 I HN 0.269 nan 8.210 nan 0.000 0.409 170 M N 0.301 119.897 119.600 -0.006 0.000 2.086 170 M HA -0.223 4.258 4.480 0.002 0.000 0.261 170 M C 2.460 178.742 176.300 -0.031 0.000 1.067 170 M CA 1.969 57.254 55.300 -0.024 0.000 1.116 170 M CB -0.030 32.549 32.600 -0.035 0.000 1.348 170 M HN 0.118 nan 8.290 nan 0.000 0.407 171 S N 0.849 116.530 115.700 -0.031 0.000 2.356 171 S HA -0.089 4.383 4.470 0.002 0.000 0.223 171 S C 2.030 176.620 174.600 -0.017 0.000 1.032 171 S CA 1.392 59.574 58.200 -0.030 0.000 1.005 171 S CB -0.591 62.592 63.200 -0.029 0.000 0.867 171 S HN 0.697 nan 8.310 nan 0.000 0.449 172 A N 1.409 124.230 122.820 0.002 0.000 1.969 172 A HA 0.219 4.541 4.320 0.002 0.000 0.218 172 A C 2.300 179.875 177.584 -0.016 0.000 1.169 172 A CA 1.474 53.512 52.037 0.001 0.000 0.635 172 A CB -0.928 18.086 19.000 0.022 0.000 0.810 172 A HN 0.507 nan 8.150 nan 0.000 0.445 173 A N 0.009 122.819 122.820 -0.015 0.000 2.070 173 A HA -0.079 4.242 4.320 0.002 0.000 0.220 173 A C 2.322 179.883 177.584 -0.038 0.000 1.159 173 A CA 2.225 54.249 52.037 -0.023 0.000 0.656 173 A CB -1.356 17.632 19.000 -0.021 0.000 0.800 173 A HN 0.796 nan 8.150 nan 0.000 0.453 174 T N -2.125 112.401 114.554 -0.047 0.000 2.929 174 T HA -0.022 4.330 4.350 0.002 0.000 0.271 174 T C 1.271 175.932 174.700 -0.065 0.000 1.085 174 T CA 1.456 63.519 62.100 -0.062 0.000 1.125 174 T CB -0.336 68.485 68.868 -0.077 0.000 0.874 174 T HN 0.336 nan 8.240 nan 0.000 0.494 175 L N 0.381 121.566 121.223 -0.063 0.000 2.857 175 L HA 0.549 4.891 4.340 0.002 0.000 0.249 175 L C 1.292 178.128 176.870 -0.057 0.000 1.172 175 L CA -0.556 54.242 54.840 -0.070 0.000 0.980 175 L CB -0.198 41.806 42.059 -0.092 0.000 1.299 175 L HN 0.295 nan 8.230 nan 0.000 0.535 176 A N 0.428 123.222 122.820 -0.043 0.000 2.272 176 A HA 0.235 4.556 4.320 0.002 0.000 0.275 176 A C 0.150 177.716 177.584 -0.031 0.000 1.096 176 A CA -0.269 51.749 52.037 -0.032 0.000 0.822 176 A CB 0.429 19.416 19.000 -0.022 0.000 1.088 176 A HN 0.270 nan 8.150 nan 0.000 0.495 177 E N 0.210 120.396 120.200 -0.024 0.000 2.152 177 E HA 0.453 4.805 4.350 0.002 0.000 0.285 177 E C 0.582 177.171 176.600 -0.019 0.000 1.043 177 E CA 0.607 56.994 56.400 -0.022 0.000 0.839 177 E CB 0.095 29.785 29.700 -0.017 0.000 1.069 177 E HN 1.499 nan 8.360 nan 0.000 0.399 178 G N 3.163 111.949 108.800 -0.023 0.000 2.587 178 G HA2 -0.201 3.760 3.960 0.002 0.000 0.212 178 G HA3 -0.201 3.760 3.960 0.002 0.000 0.212 178 G C -0.553 174.330 174.900 -0.029 0.000 1.327 178 G CA -0.368 44.719 45.100 -0.023 0.000 0.898 178 G HN 0.562 nan 8.290 nan 0.000 0.551 179 T N 1.171 115.706 114.554 -0.032 0.000 2.795 179 T HA 0.656 5.008 4.350 0.002 0.000 0.282 179 T C 0.082 174.752 174.700 -0.049 0.000 0.980 179 T CA 0.283 62.356 62.100 -0.045 0.000 1.012 179 T CB 1.531 70.365 68.868 -0.056 0.000 0.936 179 T HN 0.732 nan 8.240 nan 0.000 0.457 180 T N 3.663 118.185 114.554 -0.053 0.000 2.823 180 T HA 0.617 4.968 4.350 0.002 0.000 0.279 180 T C -0.237 174.413 174.700 -0.083 0.000 0.998 180 T CA -0.480 61.591 62.100 -0.048 0.000 0.994 180 T CB 0.545 69.397 68.868 -0.025 0.000 0.960 180 T HN 0.422 nan 8.240 nan 0.000 0.448 181 I N 3.741 124.240 120.570 -0.118 0.000 2.447 181 I HA 0.445 4.616 4.170 0.002 0.000 0.287 181 I C -0.568 175.529 176.117 -0.033 0.000 1.023 181 I CA -0.747 60.452 61.300 -0.169 0.000 1.083 181 I CB 1.699 39.403 38.000 -0.492 0.000 1.245 181 I HN 0.470 nan 8.210 nan 0.000 0.434 182 I N 6.181 126.749 120.570 -0.004 0.000 2.312 182 I HA 0.263 4.434 4.170 0.002 0.000 0.290 182 I C 0.046 176.196 176.117 0.055 0.000 1.008 182 I CA -0.579 60.745 61.300 0.040 0.000 1.226 182 I CB 0.747 38.757 38.000 0.017 0.000 1.371 182 I HN 0.452 nan 8.210 nan 0.000 0.468 183 E N 5.080 125.335 120.200 0.093 0.000 2.277 183 E HA 0.151 4.502 4.350 0.002 0.000 0.274 183 E C 0.106 176.732 176.600 0.042 0.000 1.022 183 E CA -0.501 55.946 56.400 0.078 0.000 0.853 183 E CB 1.025 30.781 29.700 0.094 0.000 1.086 183 E HN 0.540 nan 8.360 nan 0.000 0.397 184 N N 0.322 119.040 118.700 0.030 0.000 2.758 184 N HA -0.212 4.530 4.740 0.002 0.000 0.248 184 N C -1.132 174.389 175.510 0.018 0.000 1.076 184 N CA 0.787 53.849 53.050 0.018 0.000 0.696 184 N CB -0.977 37.517 38.487 0.012 0.000 0.979 184 N HN 0.608 nan 8.380 nan 0.000 0.550 185 A N -0.049 122.783 122.820 0.020 0.000 2.407 185 A HA 0.658 4.980 4.320 0.002 0.000 0.248 185 A C 0.948 178.544 177.584 0.020 0.000 1.082 185 A CA 0.209 52.257 52.037 0.017 0.000 0.785 185 A CB 0.314 19.322 19.000 0.014 0.000 1.020 185 A HN 0.858 nan 8.150 nan 0.000 0.489 186 A N 1.459 124.292 122.820 0.021 0.000 2.425 186 A HA 0.429 4.751 4.320 0.002 0.000 0.249 186 A C 0.958 178.563 177.584 0.034 0.000 1.084 186 A CA -0.242 51.813 52.037 0.030 0.000 0.781 186 A CB 0.042 19.062 19.000 0.034 0.000 1.019 186 A HN 0.851 nan 8.150 nan 0.000 0.490 187 R N 0.708 121.243 120.500 0.058 0.000 2.362 187 R HA 0.082 4.424 4.340 0.002 0.000 0.227 187 R C -0.486 175.863 176.300 0.081 0.000 0.905 187 R CA -0.165 55.987 56.100 0.086 0.000 1.067 187 R CB 0.196 30.573 30.300 0.127 0.000 1.078 187 R HN 0.788 nan 8.270 nan 0.000 0.516 188 E N 1.383 121.578 120.200 -0.008 0.000 2.534 188 E HA -0.076 4.275 4.350 0.002 0.000 0.264 188 E C -1.726 174.733 176.600 -0.236 0.000 0.981 188 E CA -0.843 55.427 56.400 -0.216 0.000 0.948 188 E CB 0.426 30.056 29.700 -0.117 0.000 0.934 188 E HN -0.102 nan 8.360 nan 0.000 0.459 189 P HA -0.175 nan 4.420 nan 0.000 0.217 189 P C 0.275 177.511 177.300 -0.107 0.000 1.148 189 P CA 1.189 64.168 63.100 -0.202 0.000 0.828 189 P CB 0.281 31.849 31.700 -0.220 0.000 0.783 190 E N -1.232 118.904 120.200 -0.106 0.000 2.204 190 E HA -0.105 4.246 4.350 0.002 0.000 0.194 190 E C 1.851 178.412 176.600 -0.064 0.000 0.989 190 E CA 0.705 57.067 56.400 -0.063 0.000 0.824 190 E CB -0.694 28.981 29.700 -0.041 0.000 0.756 190 E HN 0.204 nan 8.360 nan 0.000 0.477 191 I N 0.046 120.581 120.570 -0.058 0.000 2.233 191 I HA -0.168 4.004 4.170 0.002 0.000 0.243 191 I C 2.084 178.176 176.117 -0.042 0.000 1.093 191 I CA 0.813 62.082 61.300 -0.051 0.000 1.380 191 I CB -0.912 37.072 38.000 -0.027 0.000 1.067 191 I HN 0.015 nan 8.210 nan 0.000 0.413 192 V N 1.079 120.975 119.914 -0.030 0.000 2.332 192 V HA -0.300 3.822 4.120 0.002 0.000 0.248 192 V C 2.295 178.394 176.094 0.008 0.000 1.055 192 V CA 2.182 64.478 62.300 -0.008 0.000 1.038 192 V CB -0.682 31.143 31.823 0.002 0.000 0.651 192 V HN 0.318 nan 8.190 nan 0.000 0.450 193 D N -0.297 120.111 120.400 0.014 0.000 2.117 193 D HA -0.137 4.504 4.640 0.002 0.000 0.197 193 D C 2.268 178.562 176.300 -0.010 0.000 0.987 193 D CA 1.724 55.766 54.000 0.070 0.000 0.829 193 D CB -0.128 40.717 40.800 0.075 0.000 0.961 193 D HN 0.395 nan 8.370 nan 0.000 0.460 194 T N -0.341 114.175 114.554 -0.064 0.000 2.746 194 T HA -0.100 4.251 4.350 0.002 0.000 0.267 194 T C 1.916 176.577 174.700 -0.064 0.000 1.039 194 T CA 1.435 63.479 62.100 -0.093 0.000 1.142 194 T CB -0.439 68.337 68.868 -0.153 0.000 0.866 194 T HN 0.219 nan 8.240 nan 0.000 0.444 195 A N 2.494 125.276 122.820 -0.063 0.000 1.877 195 A HA -0.162 4.160 4.320 0.002 0.000 0.216 195 A C 2.228 179.762 177.584 -0.084 0.000 1.186 195 A CA 1.562 53.560 52.037 -0.065 0.000 0.620 195 A CB -0.642 18.332 19.000 -0.043 0.000 0.822 195 A HN 0.385 nan 8.150 nan 0.000 0.443 196 N N -1.057 117.609 118.700 -0.056 0.000 2.244 196 N HA -0.116 4.626 4.740 0.002 0.000 0.183 196 N C 1.344 176.707 175.510 -0.246 0.000 1.016 196 N CA 1.341 54.369 53.050 -0.037 0.000 0.866 196 N CB -0.576 37.999 38.487 0.146 0.000 0.980 196 N HN 0.566 nan 8.380 nan 0.000 0.430 197 F N 1.685 121.197 119.950 -0.728 0.000 2.113 197 F HA -0.011 4.517 4.527 0.002 0.000 0.297 197 F C 1.985 177.519 175.800 -0.443 0.000 1.103 197 F CA 0.979 58.350 58.000 -1.047 0.000 1.248 197 F CB -0.497 37.927 39.000 -0.960 0.000 0.999 197 F HN -0.095 nan 8.300 nan 0.000 0.475 198 L N -0.440 120.512 121.223 -0.452 0.000 2.042 198 L HA -0.239 4.103 4.340 0.002 0.000 0.210 198 L C 2.417 179.082 176.870 -0.341 0.000 1.076 198 L CA 1.158 55.744 54.840 -0.425 0.000 0.749 198 L CB -0.923 41.018 42.059 -0.197 0.000 0.893 198 L HN 0.037 nan 8.230 nan 0.000 0.432 199 V N 0.044 119.816 119.914 -0.235 0.000 2.407 199 V HA -0.291 3.831 4.120 0.002 0.000 0.248 199 V C 2.715 178.711 176.094 -0.164 0.000 1.055 199 V CA 1.740 63.946 62.300 -0.156 0.000 1.049 199 V CB -0.849 30.922 31.823 -0.087 0.000 0.662 199 V HN 0.500 nan 8.190 nan 0.000 0.455 200 A N -0.406 122.294 122.820 -0.200 0.000 2.019 200 A HA -0.100 4.221 4.320 0.002 0.000 0.219 200 A C 2.056 179.518 177.584 -0.204 0.000 1.164 200 A CA 1.476 53.433 52.037 -0.134 0.000 0.644 200 A CB -0.436 18.548 19.000 -0.027 0.000 0.805 200 A HN 0.561 nan 8.150 nan 0.000 0.449 201 L N -2.033 118.980 121.223 -0.350 0.000 2.558 201 L HA 0.254 4.596 4.340 0.002 0.000 0.225 201 L C 1.614 178.370 176.870 -0.191 0.000 1.128 201 L CA 0.592 55.250 54.840 -0.303 0.000 0.868 201 L CB 0.038 41.832 42.059 -0.442 0.000 1.006 201 L HN 0.554 nan 8.230 nan 0.000 0.454 202 G N -0.531 108.170 108.800 -0.165 0.000 2.227 202 G HA2 -0.139 3.822 3.960 0.002 0.000 0.168 202 G HA3 -0.139 3.822 3.960 0.002 0.000 0.168 202 G C 0.341 175.175 174.900 -0.109 0.000 1.006 202 G CA -0.197 44.834 45.100 -0.114 0.000 0.684 202 G HN 0.375 nan 8.290 nan 0.000 0.489 203 A N 0.128 122.867 122.820 -0.135 0.000 2.346 203 A HA 0.689 5.011 4.320 0.002 0.000 0.252 203 A C 0.380 177.912 177.584 -0.088 0.000 1.089 203 A CA 0.310 52.280 52.037 -0.112 0.000 0.797 203 A CB 0.385 19.307 19.000 -0.130 0.000 1.047 203 A HN 0.325 nan 8.150 nan 0.000 0.494 204 K N 0.965 121.322 120.400 -0.072 0.000 2.464 204 K HA 0.575 4.896 4.320 0.002 0.000 0.252 204 K C -1.472 175.095 176.600 -0.055 0.000 1.000 204 K CA 0.337 56.590 56.287 -0.058 0.000 0.951 204 K CB 0.946 33.416 32.500 -0.050 0.000 1.183 204 K HN 0.574 nan 8.250 nan 0.000 0.445 205 I N 1.553 122.091 120.570 -0.053 0.000 2.619 205 I HA 0.306 4.477 4.170 0.002 0.000 0.292 205 I C -0.419 175.676 176.117 -0.038 0.000 1.100 205 I CA -0.677 60.594 61.300 -0.048 0.000 1.043 205 I CB 2.338 40.306 38.000 -0.054 0.000 1.239 205 I HN 0.535 nan 8.210 nan 0.000 0.420 206 S N 2.271 117.951 115.700 -0.033 0.000 2.588 206 S HA 0.836 5.307 4.470 0.002 0.000 0.275 206 S C 0.228 174.815 174.600 -0.022 0.000 1.130 206 S CA -0.039 58.146 58.200 -0.025 0.000 0.855 206 S CB 2.044 65.230 63.200 -0.024 0.000 1.116 206 S HN 1.330 nan 8.310 nan 0.000 0.472 207 G N 0.724 109.516 108.800 -0.014 0.000 2.195 207 G HA2 -0.240 3.721 3.960 0.002 0.000 0.246 207 G HA3 -0.240 3.721 3.960 0.002 0.000 0.246 207 G C 0.114 175.012 174.900 -0.004 0.000 0.984 207 G CA 0.093 45.187 45.100 -0.009 0.000 0.633 207 G HN 1.265 nan 8.290 nan 0.000 0.525 208 Q N 0.380 120.176 119.800 -0.006 0.000 2.286 208 Q HA 0.384 4.725 4.340 0.002 0.000 0.290 208 Q C 1.179 177.185 176.000 0.011 0.000 1.049 208 Q CA 1.130 56.932 55.803 -0.002 0.000 0.923 208 Q CB 0.902 29.635 28.738 -0.009 0.000 1.183 208 Q HN 1.833 nan 8.270 nan 0.000 0.383 209 G N 2.262 111.074 108.800 0.020 0.000 2.232 209 G HA2 -0.283 3.678 3.960 0.002 0.000 0.226 209 G HA3 -0.283 3.678 3.960 0.002 0.000 0.226 209 G C 0.245 175.173 174.900 0.046 0.000 0.996 209 G CA 0.276 45.402 45.100 0.043 0.000 0.626 209 G HN 1.152 nan 8.290 nan 0.000 0.509 210 T N -1.364 113.206 114.554 0.027 0.000 2.938 210 T HA 0.543 4.895 4.350 0.002 0.000 0.285 210 T C 0.914 175.626 174.700 0.020 0.000 1.028 210 T CA 0.635 62.748 62.100 0.021 0.000 1.005 210 T CB 1.774 70.648 68.868 0.011 0.000 1.157 210 T HN 0.226 nan 8.240 nan 0.000 0.550 211 D N -0.709 119.701 120.400 0.017 0.000 2.378 211 D HA 0.004 4.646 4.640 0.002 0.000 0.227 211 D C 0.616 176.927 176.300 0.018 0.000 1.012 211 D CA 0.193 54.204 54.000 0.017 0.000 0.905 211 D CB -0.077 40.732 40.800 0.015 0.000 0.895 211 D HN 0.584 nan 8.370 nan 0.000 0.532 212 R N 0.322 120.830 120.500 0.013 0.000 2.502 212 R HA 0.495 4.837 4.340 0.002 0.000 0.298 212 R C -1.385 174.912 176.300 -0.004 0.000 1.018 212 R CA -0.600 55.506 56.100 0.010 0.000 0.899 212 R CB 0.924 31.231 30.300 0.013 0.000 1.181 212 R HN -0.015 nan 8.270 nan 0.000 0.444 213 I N 2.933 123.498 120.570 -0.009 0.000 2.441 213 I HA 0.349 4.520 4.170 0.002 0.000 0.295 213 I C -0.252 175.842 176.117 -0.038 0.000 0.994 213 I CA -0.740 60.547 61.300 -0.020 0.000 1.144 213 I CB 2.412 40.402 38.000 -0.017 0.000 1.314 213 I HN 0.500 nan 8.210 nan 0.000 0.445 214 T N 6.761 121.288 114.554 -0.045 0.000 2.792 214 T HA 0.650 5.001 4.350 0.002 0.000 0.280 214 T C -0.430 174.238 174.700 -0.052 0.000 0.990 214 T CA -0.328 61.736 62.100 -0.060 0.000 0.960 214 T CB 1.272 70.102 68.868 -0.064 0.000 0.939 214 T HN 0.190 nan 8.240 nan 0.000 0.439 215 I N 2.448 122.986 120.570 -0.054 0.000 2.465 215 I HA 0.374 4.546 4.170 0.002 0.000 0.291 215 I C 0.090 176.178 176.117 -0.049 0.000 1.014 215 I CA -0.604 60.666 61.300 -0.049 0.000 1.093 215 I CB 2.023 39.996 38.000 -0.045 0.000 1.267 215 I HN 0.563 nan 8.210 nan 0.000 0.431 216 E N 4.775 124.946 120.200 -0.048 0.000 2.113 216 E HA 0.557 4.909 4.350 0.002 0.000 0.273 216 E C 0.054 176.626 176.600 -0.046 0.000 0.924 216 E CA -0.697 55.676 56.400 -0.045 0.000 0.764 216 E CB 1.162 30.837 29.700 -0.042 0.000 1.104 216 E HN 0.812 nan 8.360 nan 0.000 0.406 217 G N 2.528 111.303 108.800 -0.043 0.000 2.491 217 G HA2 0.336 4.297 3.960 0.002 0.000 0.238 217 G HA3 0.336 4.297 3.960 0.002 0.000 0.238 217 G C 0.015 174.887 174.900 -0.047 0.000 1.277 217 G CA 0.066 45.138 45.100 -0.046 0.000 0.851 217 G HN 0.481 nan 8.290 nan 0.000 0.573 218 V N -0.787 119.094 119.914 -0.054 0.000 3.126 218 V HA 0.581 4.703 4.120 0.002 0.000 0.314 218 V C 0.761 176.820 176.094 -0.058 0.000 1.138 218 V CA -0.762 61.505 62.300 -0.054 0.000 1.034 218 V CB 1.926 33.713 31.823 -0.060 0.000 1.075 218 V HN 0.767 nan 8.190 nan 0.000 0.442 219 E N 0.828 120.995 120.200 -0.054 0.000 2.158 219 E HA 0.055 4.407 4.350 0.002 0.000 0.191 219 E C 0.071 176.627 176.600 -0.073 0.000 0.982 219 E CA 1.165 57.531 56.400 -0.058 0.000 0.823 219 E CB 0.154 29.827 29.700 -0.046 0.000 0.766 219 E HN 0.772 nan 8.360 nan 0.000 0.468 220 R N -0.734 119.722 120.500 -0.074 0.000 2.712 220 R HA 0.478 4.820 4.340 0.002 0.000 0.272 220 R C -1.569 174.680 176.300 -0.086 0.000 1.032 220 R CA -0.596 55.451 56.100 -0.087 0.000 0.874 220 R CB 0.683 30.937 30.300 -0.077 0.000 1.256 220 R HN -0.157 nan 8.270 nan 0.000 0.468 221 L N 0.602 121.767 121.223 -0.095 0.000 2.330 221 L HA 0.791 5.133 4.340 0.002 0.000 0.271 221 L C 0.628 177.448 176.870 -0.084 0.000 1.013 221 L CA -0.631 54.146 54.840 -0.105 0.000 0.816 221 L CB 2.159 44.138 42.059 -0.134 0.000 1.287 221 L HN 0.978 nan 8.230 nan 0.000 0.435 222 G N 0.332 109.080 108.800 -0.086 0.000 3.380 222 G HA2 0.663 4.625 3.960 0.002 0.000 0.188 222 G HA3 0.663 4.625 3.960 0.002 0.000 0.188 222 G C -0.067 174.804 174.900 -0.049 0.000 1.892 222 G CA 0.353 45.420 45.100 -0.056 0.000 0.912 222 G HN 0.783 nan 8.290 nan 0.000 0.609 223 G N -3.042 105.735 108.800 -0.038 0.000 2.815 223 G HA2 0.695 4.657 3.960 0.002 0.000 0.305 223 G HA3 0.695 4.657 3.960 0.002 0.000 0.305 223 G C -0.289 174.608 174.900 -0.004 0.000 1.277 223 G CA 0.240 45.334 45.100 -0.009 0.000 0.795 223 G HN 1.872 nan 8.290 nan 0.000 0.528 224 G N -2.493 106.335 108.800 0.047 0.000 2.332 224 G HA2 0.503 4.464 3.960 0.002 0.000 0.265 224 G HA3 0.503 4.464 3.960 0.002 0.000 0.265 224 G C -1.875 173.090 174.900 0.107 0.000 1.329 224 G CA 0.276 45.413 45.100 0.061 0.000 0.949 224 G HN 1.510 nan 8.290 nan 0.000 0.476 225 V N 0.239 120.225 119.914 0.119 0.000 2.709 225 V HA 0.790 4.912 4.120 0.002 0.000 0.308 225 V C -1.244 174.968 176.094 0.196 0.000 1.062 225 V CA -0.573 61.796 62.300 0.116 0.000 0.901 225 V CB 1.750 33.606 31.823 0.055 0.000 1.003 225 V HN 1.096 nan 8.190 nan 0.000 0.425 226 Y N 3.455 123.791 120.300 0.060 0.000 2.482 226 Y HA 0.594 5.145 4.550 0.002 0.000 0.334 226 Y C -0.464 175.430 175.900 -0.009 0.000 1.091 226 Y CA -0.779 57.373 58.100 0.087 0.000 1.027 226 Y CB 1.708 40.358 38.460 0.317 0.000 1.306 226 Y HN 0.635 nan 8.280 nan 0.000 0.446 227 R N 5.107 125.226 120.500 -0.634 0.000 2.295 227 R HA 0.635 4.976 4.340 0.002 0.000 0.324 227 R C -1.386 174.707 176.300 -0.345 0.000 0.968 227 R CA -0.611 55.264 56.100 -0.374 0.000 0.837 227 R CB 1.039 31.158 30.300 -0.302 0.000 1.133 227 R HN 0.612 nan 8.270 nan 0.000 0.450 228 V N 6.376 126.222 119.914 -0.114 0.000 2.763 228 V HA -0.000 4.121 4.120 0.002 0.000 0.306 228 V C 0.983 177.047 176.094 -0.050 0.000 1.059 228 V CA -0.086 62.202 62.300 -0.021 0.000 1.138 228 V CB 0.624 32.417 31.823 -0.050 0.000 0.940 228 V HN 0.688 nan 8.190 nan 0.000 0.489 229 L N 5.454 126.672 121.223 -0.009 0.000 2.472 229 L HA 0.527 4.868 4.340 0.002 0.000 0.260 229 L C -2.378 174.477 176.870 -0.025 0.000 1.209 229 L CA -1.524 53.301 54.840 -0.024 0.000 0.817 229 L CB 0.122 42.179 42.059 -0.004 0.000 1.106 229 L HN 0.358 nan 8.230 nan 0.000 0.479 230 P HA 0.036 nan 4.420 nan 0.000 0.272 230 P C -1.252 176.043 177.300 -0.008 0.000 1.223 230 P CA -0.105 62.989 63.100 -0.009 0.000 0.784 230 P CB 0.370 32.072 31.700 0.004 0.000 0.923 231 D N 2.059 122.457 120.400 -0.002 0.000 2.342 231 D HA -0.015 4.626 4.640 0.002 0.000 0.260 231 D C 1.321 177.624 176.300 0.005 0.000 1.278 231 D CA -0.032 53.960 54.000 -0.014 0.000 0.910 231 D CB 0.452 41.236 40.800 -0.026 0.000 1.079 231 D HN 0.326 nan 8.370 nan 0.000 0.496 232 R N 3.801 124.295 120.500 -0.010 0.000 2.148 232 R HA -0.093 4.248 4.340 0.002 0.000 0.227 232 R C 1.260 177.567 176.300 0.011 0.000 1.103 232 R CA 0.521 56.623 56.100 0.003 0.000 0.983 232 R CB -0.084 30.205 30.300 -0.018 0.000 0.874 232 R HN 0.330 nan 8.270 nan 0.000 0.451 233 I N 1.755 122.317 120.570 -0.014 0.000 2.480 233 I HA -0.095 4.076 4.170 0.002 0.000 0.251 233 I C 2.514 178.650 176.117 0.031 0.000 1.124 233 I CA 1.056 62.351 61.300 -0.008 0.000 1.444 233 I CB -1.143 36.830 38.000 -0.044 0.000 1.098 233 I HN 0.356 nan 8.210 nan 0.000 0.428 234 E N 1.094 121.299 120.200 0.008 0.000 2.077 234 E HA -0.193 4.158 4.350 0.002 0.000 0.193 234 E C 1.985 178.744 176.600 0.265 0.000 0.989 234 E CA 1.939 58.422 56.400 0.138 0.000 0.800 234 E CB 0.170 29.949 29.700 0.131 0.000 0.746 234 E HN 0.368 nan 8.360 nan 0.000 0.452 235 T N -0.016 114.659 114.554 0.202 0.000 2.652 235 T HA -0.148 4.203 4.350 0.002 0.000 0.267 235 T C 1.769 176.584 174.700 0.191 0.000 1.039 235 T CA 1.401 63.632 62.100 0.218 0.000 1.153 235 T CB -0.763 68.184 68.868 0.132 0.000 0.863 235 T HN 0.430 nan 8.240 nan 0.000 0.428 236 G N 0.884 109.764 108.800 0.133 0.000 2.450 236 G HA2 -0.224 3.738 3.960 0.002 0.000 0.220 236 G HA3 -0.224 3.738 3.960 0.002 0.000 0.220 236 G C 1.701 176.664 174.900 0.104 0.000 1.130 236 G CA 1.478 46.661 45.100 0.137 0.000 0.760 236 G HN 0.465 nan 8.290 nan 0.000 0.557 237 T N 0.802 115.392 114.554 0.060 0.000 2.746 237 T HA -0.060 4.291 4.350 0.002 0.000 0.267 237 T C 2.034 176.602 174.700 -0.220 0.000 1.039 237 T CA 1.007 63.053 62.100 -0.089 0.000 1.142 237 T CB -0.324 68.479 68.868 -0.108 0.000 0.866 237 T HN 0.289 nan 8.240 nan 0.000 0.444 238 F N 0.843 120.840 119.950 0.079 0.000 2.259 238 F HA 0.120 4.648 4.527 0.002 0.000 0.298 238 F C 2.088 177.903 175.800 0.026 0.000 1.088 238 F CA 0.559 58.584 58.000 0.042 0.000 1.358 238 F CB -0.460 38.571 39.000 0.052 0.000 1.040 238 F HN 0.063 nan 8.300 nan 0.000 0.505 239 L N -0.817 120.512 121.223 0.177 0.000 2.046 239 L HA -0.205 4.136 4.340 0.002 0.000 0.208 239 L C 2.320 179.208 176.870 0.031 0.000 1.077 239 L CA 0.721 55.630 54.840 0.114 0.000 0.747 239 L CB -0.780 41.354 42.059 0.125 0.000 0.896 239 L HN -0.032 nan 8.230 nan 0.000 0.432 240 V N -0.014 119.881 119.914 -0.031 0.000 2.427 240 V HA -0.258 3.864 4.120 0.002 0.000 0.248 240 V C 2.755 178.787 176.094 -0.103 0.000 1.051 240 V CA 1.604 63.817 62.300 -0.145 0.000 1.048 240 V CB -0.775 30.908 31.823 -0.234 0.000 0.666 240 V HN 0.470 nan 8.190 nan 0.000 0.456 241 A N 0.170 122.947 122.820 -0.071 0.000 1.917 241 A HA -0.206 4.116 4.320 0.002 0.000 0.219 241 A C 2.416 179.992 177.584 -0.013 0.000 1.182 241 A CA 2.405 54.413 52.037 -0.049 0.000 0.633 241 A CB -0.773 18.216 19.000 -0.018 0.000 0.819 241 A HN 0.579 nan 8.150 nan 0.000 0.448 242 A N -0.428 122.402 122.820 0.017 0.000 1.897 242 A HA 0.256 4.578 4.320 0.002 0.000 0.215 242 A C 2.498 180.074 177.584 -0.013 0.000 1.181 242 A CA 1.841 53.885 52.037 0.011 0.000 0.620 242 A CB -1.031 17.986 19.000 0.029 0.000 0.821 242 A HN 1.127 nan 8.150 nan 0.000 0.443 243 A N 0.492 123.298 122.820 -0.024 0.000 2.024 243 A HA -0.083 4.238 4.320 0.002 0.000 0.220 243 A C 1.978 179.533 177.584 -0.049 0.000 1.164 243 A CA 1.538 53.552 52.037 -0.038 0.000 0.643 243 A CB -0.785 18.177 19.000 -0.065 0.000 0.806 243 A HN 1.020 nan 8.150 nan 0.000 0.451 244 I N -3.176 117.357 120.570 -0.062 0.000 3.883 244 I HA 0.151 4.322 4.170 0.002 0.000 0.326 244 I C 1.231 177.326 176.117 -0.037 0.000 1.283 244 I CA 1.008 62.274 61.300 -0.057 0.000 1.161 244 I CB 0.334 38.289 38.000 -0.075 0.000 1.012 244 I HN 0.213 nan 8.210 nan 0.000 0.421 245 S N -0.096 115.586 115.700 -0.029 0.000 2.663 245 S HA 0.444 4.916 4.470 0.002 0.000 0.243 245 S C 1.390 175.981 174.600 -0.014 0.000 1.009 245 S CA 0.145 58.332 58.200 -0.021 0.000 0.988 245 S CB 0.216 63.404 63.200 -0.019 0.000 0.896 245 S HN 0.731 nan 8.310 nan 0.000 0.502 246 G N 0.663 109.455 108.800 -0.012 0.000 2.225 246 G HA2 -0.143 3.819 3.960 0.002 0.000 0.267 246 G HA3 -0.143 3.819 3.960 0.002 0.000 0.267 246 G C 0.563 175.454 174.900 -0.016 0.000 1.024 246 G CA 0.071 45.166 45.100 -0.007 0.000 0.784 246 G HN 1.085 nan 8.290 nan 0.000 0.507 247 G N -0.975 107.813 108.800 -0.020 0.000 2.535 247 G HA2 0.610 4.571 3.960 0.002 0.000 0.282 247 G HA3 0.610 4.571 3.960 0.002 0.000 0.282 247 G C -0.071 174.803 174.900 -0.044 0.000 1.350 247 G CA 0.057 45.142 45.100 -0.025 0.000 1.039 247 G HN 0.707 nan 8.290 nan 0.000 0.509 248 K N -0.850 119.527 120.400 -0.039 0.000 2.588 248 K HA 0.549 4.871 4.320 0.002 0.000 0.250 248 K C -1.786 174.797 176.600 -0.027 0.000 0.972 248 K CA -0.598 55.656 56.287 -0.054 0.000 0.821 248 K CB 1.726 34.178 32.500 -0.079 0.000 1.249 248 K HN 0.449 nan 8.250 nan 0.000 0.442 249 I N 3.136 123.701 120.570 -0.008 0.000 3.006 249 I HA 0.504 4.676 4.170 0.002 0.000 0.306 249 I C -1.670 174.458 176.117 0.019 0.000 1.250 249 I CA -1.033 60.270 61.300 0.006 0.000 0.996 249 I CB 2.380 40.404 38.000 0.039 0.000 1.261 249 I HN 0.369 nan 8.210 nan 0.000 0.442 250 V N 4.849 124.764 119.914 0.002 0.000 2.483 250 V HA 0.324 4.445 4.120 0.002 0.000 0.297 250 V C -0.706 175.408 176.094 0.032 0.000 1.027 250 V CA -0.595 61.718 62.300 0.022 0.000 0.855 250 V CB 1.361 33.141 31.823 -0.072 0.000 0.995 250 V HN 0.755 nan 8.190 nan 0.000 0.424 251 C N 6.203 125.565 119.300 0.104 0.000 2.246 251 C HA 0.526 4.987 4.460 0.002 0.000 0.329 251 C C 0.871 175.936 174.990 0.125 0.000 1.221 251 C CA -0.822 58.248 59.018 0.087 0.000 1.697 251 C CB -0.556 27.261 27.740 0.127 0.000 2.312 251 C HN 0.818 nan 8.230 nan 0.000 0.509 252 R N 2.736 123.273 120.500 0.062 0.000 2.532 252 R HA 0.302 4.644 4.340 0.002 0.000 0.272 252 R C 0.167 176.508 176.300 0.068 0.000 1.032 252 R CA -0.484 55.664 56.100 0.080 0.000 1.089 252 R CB 0.325 30.632 30.300 0.011 0.000 1.098 252 R HN 0.704 nan 8.270 nan 0.000 0.526 253 N N -0.967 117.782 118.700 0.082 0.000 2.740 253 N HA -0.192 4.549 4.740 0.002 0.000 0.248 253 N C -1.290 174.247 175.510 0.044 0.000 1.062 253 N CA 1.120 54.198 53.050 0.047 0.000 0.704 253 N CB -1.017 37.480 38.487 0.017 0.000 0.968 253 N HN 0.732 nan 8.380 nan 0.000 0.547 254 A N -0.213 122.647 122.820 0.066 0.000 2.282 254 A HA 0.753 5.075 4.320 0.002 0.000 0.324 254 A C 0.115 177.707 177.584 0.014 0.000 1.119 254 A CA -0.449 51.617 52.037 0.048 0.000 0.880 254 A CB 1.274 20.319 19.000 0.074 0.000 1.294 254 A HN 0.210 nan 8.150 nan 0.000 0.493 255 Q N 0.249 120.050 119.800 0.002 0.000 2.891 255 Q HA 0.319 4.661 4.340 0.002 0.000 0.242 255 Q C -2.303 173.684 176.000 -0.022 0.000 0.959 255 Q CA -1.759 54.032 55.803 -0.020 0.000 0.707 255 Q CB 1.291 30.020 28.738 -0.016 0.000 1.283 255 Q HN 0.416 nan 8.270 nan 0.000 0.480 256 P HA -0.236 nan 4.420 nan 0.000 0.218 256 P C 0.571 177.856 177.300 -0.024 0.000 1.154 256 P CA 1.759 64.830 63.100 -0.048 0.000 0.872 256 P CB 0.180 31.813 31.700 -0.112 0.000 0.790 257 D N -1.571 118.814 120.400 -0.024 0.000 2.378 257 D HA -0.096 4.545 4.640 0.002 0.000 0.227 257 D C 1.113 177.433 176.300 0.035 0.000 1.012 257 D CA 1.233 55.231 54.000 -0.002 0.000 0.905 257 D CB -1.422 39.374 40.800 -0.007 0.000 0.895 257 D HN 0.233 nan 8.370 nan 0.000 0.532 258 T N -2.702 111.874 114.554 0.036 0.000 3.107 258 T HA 0.199 4.550 4.350 0.002 0.000 0.249 258 T C 1.260 176.018 174.700 0.097 0.000 1.096 258 T CA -0.215 61.929 62.100 0.074 0.000 1.012 258 T CB -0.237 68.638 68.868 0.011 0.000 0.977 258 T HN 0.184 nan 8.240 nan 0.000 0.527 259 L N 0.665 121.917 121.223 0.049 0.000 3.267 259 L HA 0.367 4.708 4.340 0.002 0.000 0.289 259 L C 0.890 177.767 176.870 0.012 0.000 1.260 259 L CA -0.277 54.578 54.840 0.026 0.000 1.034 259 L CB 0.488 42.563 42.059 0.027 0.000 1.413 259 L HN -0.025 nan 8.230 nan 0.000 0.594 260 D N 1.580 121.985 120.400 0.007 0.000 2.133 260 D HA -0.247 4.394 4.640 0.002 0.000 0.192 260 D C 2.158 178.460 176.300 0.003 0.000 1.001 260 D CA 1.870 55.868 54.000 -0.002 0.000 0.844 260 D CB 0.193 40.982 40.800 -0.019 0.000 0.944 260 D HN 0.401 nan 8.370 nan 0.000 0.447 261 A N 0.382 123.191 122.820 -0.018 0.000 1.930 261 A HA -0.105 4.217 4.320 0.002 0.000 0.217 261 A C 2.565 180.182 177.584 0.056 0.000 1.175 261 A CA 1.179 53.227 52.037 0.018 0.000 0.627 261 A CB -0.651 18.353 19.000 0.007 0.000 0.815 261 A HN 0.156 nan 8.150 nan 0.000 0.443 262 V N 0.287 120.182 119.914 -0.033 0.000 2.295 262 V HA -0.250 3.872 4.120 0.002 0.000 0.246 262 V C 2.571 178.765 176.094 0.167 0.000 1.049 262 V CA 1.944 64.250 62.300 0.011 0.000 1.024 262 V CB -0.774 31.023 31.823 -0.044 0.000 0.648 262 V HN 0.570 nan 8.190 nan 0.000 0.447 263 L N 0.097 121.387 121.223 0.112 0.000 2.046 263 L HA -0.152 4.189 4.340 0.002 0.000 0.208 263 L C 2.772 179.716 176.870 0.122 0.000 1.077 263 L CA 1.558 56.470 54.840 0.121 0.000 0.747 263 L CB -0.925 41.177 42.059 0.071 0.000 0.896 263 L HN 0.367 nan 8.230 nan 0.000 0.432 264 A N 0.197 123.074 122.820 0.095 0.000 1.908 264 A HA -0.265 4.056 4.320 0.002 0.000 0.218 264 A C 2.319 179.974 177.584 0.118 0.000 1.181 264 A CA 2.062 54.151 52.037 0.086 0.000 0.627 264 A CB -0.404 18.631 19.000 0.058 0.000 0.818 264 A HN 0.200 nan 8.150 nan 0.000 0.445 265 K N -0.104 120.391 120.400 0.158 0.000 2.097 265 K HA 0.061 4.382 4.320 0.002 0.000 0.205 265 K C 1.730 178.518 176.600 0.313 0.000 1.050 265 K CA 1.156 57.563 56.287 0.199 0.000 0.938 265 K CB -0.533 32.048 32.500 0.135 0.000 0.718 265 K HN 0.491 nan 8.250 nan 0.000 0.442 266 L N 0.011 121.445 121.223 0.351 0.000 2.093 266 L HA -0.124 4.218 4.340 0.002 0.000 0.208 266 L C 2.396 179.364 176.870 0.164 0.000 1.085 266 L CA 1.230 56.232 54.840 0.271 0.000 0.755 266 L CB -0.284 41.917 42.059 0.237 0.000 0.904 266 L HN 0.137 nan 8.230 nan 0.000 0.435 267 R N 0.050 120.633 120.500 0.140 0.000 2.096 267 R HA -0.167 4.174 4.340 0.002 0.000 0.235 267 R C 2.099 178.455 176.300 0.093 0.000 1.127 267 R CA 1.320 57.482 56.100 0.103 0.000 0.968 267 R CB -0.244 30.107 30.300 0.085 0.000 0.861 267 R HN 0.470 nan 8.270 nan 0.000 0.440 268 E N 0.433 120.693 120.200 0.101 0.000 2.150 268 E HA -0.119 4.232 4.350 0.002 0.000 0.193 268 E C 1.678 178.328 176.600 0.084 0.000 0.985 268 E CA 1.010 57.459 56.400 0.082 0.000 0.814 268 E CB -0.002 29.744 29.700 0.077 0.000 0.752 268 E HN 0.325 nan 8.360 nan 0.000 0.466 269 A N 0.123 123.008 122.820 0.108 0.000 2.235 269 A HA 0.196 4.518 4.320 0.002 0.000 0.208 269 A C 1.707 179.331 177.584 0.067 0.000 1.172 269 A CA 0.941 53.030 52.037 0.086 0.000 0.786 269 A CB -0.289 18.766 19.000 0.091 0.000 0.804 269 A HN 0.357 nan 8.150 nan 0.000 0.479 270 G N -2.481 106.362 108.800 0.073 0.000 2.179 270 G HA2 0.143 4.104 3.960 0.002 0.000 0.220 270 G HA3 0.143 4.104 3.960 0.002 0.000 0.220 270 G C 0.389 175.341 174.900 0.087 0.000 0.990 270 G CA 0.095 45.238 45.100 0.071 0.000 0.646 270 G HN 1.524 nan 8.290 nan 0.000 0.517 271 A N 0.227 123.099 122.820 0.086 0.000 2.425 271 A HA 0.531 4.853 4.320 0.002 0.000 0.249 271 A C 0.140 177.789 177.584 0.108 0.000 1.084 271 A CA 0.583 52.674 52.037 0.090 0.000 0.781 271 A CB 0.522 19.569 19.000 0.078 0.000 1.019 271 A HN 0.422 nan 8.150 nan 0.000 0.490 272 D N 2.037 122.513 120.400 0.126 0.000 2.359 272 D HA 0.476 5.118 4.640 0.002 0.000 0.230 272 D C -0.625 175.743 176.300 0.114 0.000 1.118 272 D CA 0.112 54.204 54.000 0.153 0.000 0.844 272 D CB 0.105 41.077 40.800 0.287 0.000 1.059 272 D HN 0.356 nan 8.370 nan 0.000 0.493 273 I N 2.818 123.453 120.570 0.108 0.000 2.569 273 I HA 0.356 4.527 4.170 0.002 0.000 0.296 273 I C 0.241 176.422 176.117 0.107 0.000 1.028 273 I CA -0.773 60.590 61.300 0.106 0.000 1.082 273 I CB 1.947 40.002 38.000 0.090 0.000 1.264 273 I HN 0.235 nan 8.210 nan 0.000 0.429 274 E N 3.118 123.404 120.200 0.143 0.000 2.343 274 E HA 0.595 4.946 4.350 0.002 0.000 0.270 274 E C -1.178 175.422 176.600 -0.000 0.000 0.895 274 E CA -0.828 55.649 56.400 0.129 0.000 0.767 274 E CB 2.819 32.686 29.700 0.278 0.000 1.248 274 E HN 0.648 nan 8.360 nan 0.000 0.440 275 T N -1.476 112.907 114.554 -0.285 0.000 2.909 275 T HA 0.740 5.092 4.350 0.002 0.000 0.299 275 T C 0.055 174.070 174.700 -1.142 0.000 1.073 275 T CA -0.758 60.943 62.100 -0.665 0.000 0.999 275 T CB 1.855 70.517 68.868 -0.343 0.000 1.098 275 T HN 0.521 nan 8.240 nan 0.000 0.477 276 G N 0.118 107.781 108.800 -1.895 0.000 3.107 276 G HA2 0.475 4.436 3.960 0.002 0.000 0.232 276 G HA3 0.475 4.436 3.960 0.002 0.000 0.232 276 G C 0.366 174.809 174.900 -0.761 0.000 1.339 276 G CA -0.505 43.665 45.100 -1.551 0.000 1.033 276 G HN 0.829 nan 8.290 nan 0.000 0.567 277 E N -0.621 119.344 120.200 -0.391 0.000 2.072 277 E HA -0.116 4.236 4.350 0.002 0.000 0.191 277 E C 0.468 176.980 176.600 -0.146 0.000 0.985 277 E CA 1.613 57.908 56.400 -0.176 0.000 0.801 277 E CB 0.161 29.837 29.700 -0.040 0.000 0.750 277 E HN 0.476 nan 8.360 nan 0.000 0.452 278 D N -0.929 119.421 120.400 -0.084 0.000 2.819 278 D HA 0.054 4.696 4.640 0.002 0.000 0.326 278 D C -0.425 175.958 176.300 0.137 0.000 1.408 278 D CA -0.545 53.468 54.000 0.021 0.000 0.811 278 D CB -0.724 40.123 40.800 0.077 0.000 1.148 278 D HN 0.242 nan 8.370 nan 0.000 0.457 279 W N -0.268 121.033 121.300 0.002 0.000 3.146 279 W HA 0.646 5.307 4.660 0.001 0.000 0.319 279 W C -2.140 174.387 176.519 0.013 0.000 1.258 279 W CA -1.313 56.034 57.345 0.004 0.000 1.189 279 W CB 0.423 29.882 29.460 -0.002 0.000 1.412 279 W HN -0.270 nan 8.180 nan 0.000 0.567 280 I N 3.061 123.861 120.570 0.384 0.000 2.534 280 I HA 0.286 4.457 4.170 0.002 0.000 0.288 280 I C -0.095 176.253 176.117 0.386 0.000 1.077 280 I CA -0.658 60.805 61.300 0.271 0.000 1.051 280 I CB 2.467 40.543 38.000 0.127 0.000 1.234 280 I HN 0.451 nan 8.210 nan 0.000 0.425 281 S N 6.884 122.835 115.700 0.418 0.000 2.537 281 S HA 0.870 5.341 4.470 0.002 0.000 0.301 281 S C -0.945 173.753 174.600 0.164 0.000 1.092 281 S CA -0.746 57.611 58.200 0.262 0.000 1.048 281 S CB 2.456 65.804 63.200 0.247 0.000 1.053 281 S HN 0.632 nan 8.310 nan 0.000 0.501 282 L N 1.761 123.042 121.223 0.097 0.000 2.436 282 L HA 0.710 5.051 4.340 0.002 0.000 0.268 282 L C -2.050 174.819 176.870 -0.002 0.000 0.974 282 L CA -0.297 54.580 54.840 0.062 0.000 0.826 282 L CB 2.051 44.150 42.059 0.067 0.000 1.291 282 L HN 0.851 nan 8.230 nan 0.000 0.406 283 D N 4.635 125.005 120.400 -0.049 0.000 2.788 283 D HA 0.322 4.964 4.640 0.002 0.000 0.247 283 D C 0.166 176.346 176.300 -0.200 0.000 1.236 283 D CA -0.434 53.446 54.000 -0.200 0.000 0.898 283 D CB 1.716 42.281 40.800 -0.392 0.000 1.401 283 D HN 0.450 nan 8.370 nan 0.000 0.549 284 M N 1.797 121.316 119.600 -0.136 0.000 2.495 284 M HA 0.048 4.529 4.480 0.002 0.000 0.237 284 M C 0.218 176.542 176.300 0.041 0.000 1.131 284 M CA 0.161 55.450 55.300 -0.019 0.000 1.032 284 M CB -0.773 31.825 32.600 -0.003 0.000 1.513 284 M HN 0.513 nan 8.290 nan 0.000 0.488 285 H N 0.241 119.322 119.070 0.019 0.000 2.741 285 H HA -0.176 4.381 4.556 0.002 0.000 0.305 285 H C 1.352 176.687 175.328 0.011 0.000 1.169 285 H CA 0.920 56.977 56.048 0.015 0.000 1.144 285 H CB -2.055 27.717 29.762 0.017 0.000 1.397 285 H HN 0.669 nan 8.280 nan 0.000 0.409 286 G N -0.420 108.410 108.800 0.050 0.000 2.189 286 G HA2 -0.349 3.613 3.960 0.002 0.000 0.267 286 G HA3 -0.349 3.613 3.960 0.002 0.000 0.267 286 G C 0.350 175.274 174.900 0.039 0.000 0.975 286 G CA 0.956 46.078 45.100 0.038 0.000 0.644 286 G HN 0.537 nan 8.290 nan 0.000 0.537 287 K N -0.080 120.353 120.400 0.054 0.000 2.098 287 K HA 0.563 4.884 4.320 0.002 0.000 0.261 287 K C 0.730 177.346 176.600 0.028 0.000 0.987 287 K CA -0.871 55.442 56.287 0.044 0.000 0.916 287 K CB 1.219 33.754 32.500 0.059 0.000 1.039 287 K HN 0.251 nan 8.250 nan 0.000 0.455 288 R N 2.421 122.934 120.500 0.021 0.000 2.594 288 R HA 0.128 4.470 4.340 0.002 0.000 0.272 288 R C -2.108 174.201 176.300 0.016 0.000 1.074 288 R CA -1.201 54.906 56.100 0.012 0.000 1.105 288 R CB 0.370 30.677 30.300 0.010 0.000 1.008 288 R HN 0.421 nan 8.270 nan 0.000 0.472 289 P HA 0.118 nan 4.420 nan 0.000 0.274 289 P C -1.278 176.034 177.300 0.020 0.000 1.246 289 P CA -0.215 62.893 63.100 0.012 0.000 0.795 289 P CB 0.776 32.471 31.700 -0.008 0.000 1.006 290 K N 0.471 120.890 120.400 0.031 0.000 2.130 290 K HA 0.529 4.851 4.320 0.002 0.000 0.268 290 K C 0.187 176.809 176.600 0.037 0.000 0.983 290 K CA -0.654 55.652 56.287 0.033 0.000 0.893 290 K CB 1.498 34.020 32.500 0.038 0.000 1.066 290 K HN 0.561 nan 8.250 nan 0.000 0.450 291 A N 1.977 124.816 122.820 0.031 0.000 2.483 291 A HA 0.330 4.652 4.320 0.002 0.000 0.238 291 A C 0.292 177.899 177.584 0.038 0.000 1.070 291 A CA -0.298 51.758 52.037 0.031 0.000 0.770 291 A CB 0.064 19.075 19.000 0.018 0.000 1.008 291 A HN 0.528 nan 8.150 nan 0.000 0.497 292 V N -0.949 118.993 119.914 0.047 0.000 3.141 292 V HA 0.861 4.982 4.120 0.002 0.000 0.312 292 V C -0.134 175.959 176.094 -0.002 0.000 1.157 292 V CA -0.637 61.688 62.300 0.041 0.000 1.041 292 V CB 1.675 33.555 31.823 0.094 0.000 1.071 292 V HN 0.780 nan 8.190 nan 0.000 0.441 293 T N 1.769 116.303 114.554 -0.033 0.000 2.771 293 T HA 0.716 5.068 4.350 0.002 0.000 0.281 293 T C -0.575 174.040 174.700 -0.141 0.000 0.982 293 T CA -0.291 61.769 62.100 -0.067 0.000 0.978 293 T CB 1.255 70.095 68.868 -0.047 0.000 0.930 293 T HN 0.747 nan 8.240 nan 0.000 0.447 294 V N 4.020 123.816 119.914 -0.196 0.000 2.588 294 V HA 0.608 4.729 4.120 0.002 0.000 0.304 294 V C -0.119 175.815 176.094 -0.266 0.000 1.042 294 V CA -0.968 61.098 62.300 -0.390 0.000 0.877 294 V CB 2.027 33.474 31.823 -0.626 0.000 0.996 294 V HN 0.723 nan 8.190 nan 0.000 0.425 295 R N 2.536 122.885 120.500 -0.252 0.000 2.483 295 R HA 0.527 4.868 4.340 0.002 0.000 0.303 295 R C -0.019 176.256 176.300 -0.041 0.000 0.987 295 R CA -0.318 55.722 56.100 -0.100 0.000 0.881 295 R CB 1.685 31.954 30.300 -0.053 0.000 1.177 295 R HN 0.938 nan 8.270 nan 0.000 0.451 296 T N 0.895 115.473 114.554 0.040 0.000 2.898 296 T HA 0.701 5.053 4.350 0.002 0.000 0.301 296 T C 0.116 174.865 174.700 0.082 0.000 1.049 296 T CA -0.332 61.870 62.100 0.170 0.000 1.095 296 T CB 1.650 70.629 68.868 0.184 0.000 0.976 296 T HN 0.648 nan 8.240 nan 0.000 0.539 297 A N 2.501 125.370 122.820 0.081 0.000 2.586 297 A HA 0.747 5.069 4.320 0.002 0.000 0.290 297 A C -3.148 174.445 177.584 0.015 0.000 1.086 297 A CA -1.759 50.292 52.037 0.023 0.000 0.665 297 A CB 0.300 19.309 19.000 0.014 0.000 1.279 297 A HN 0.656 nan 8.150 nan 0.000 0.423 298 P HA 0.236 nan 4.420 nan 0.000 0.267 298 P C -0.355 176.960 177.300 0.024 0.000 1.200 298 P CA 0.410 63.517 63.100 0.011 0.000 0.772 298 P CB 0.137 31.837 31.700 0.000 0.000 0.855 299 H N 4.669 123.727 119.070 -0.020 0.000 3.038 299 H HA -0.000 4.557 4.556 0.002 0.000 0.338 299 H C -1.120 174.200 175.328 -0.014 0.000 1.041 299 H CA -0.564 55.471 56.048 -0.022 0.000 1.394 299 H CB 0.258 30.007 29.762 -0.021 0.000 1.357 299 H HN 0.339 nan 8.280 nan 0.000 0.600 300 P HA 0.120 nan 4.420 nan 0.000 0.255 300 P C -0.372 176.673 177.300 -0.424 0.000 1.357 300 P CA 0.204 62.695 63.100 -1.015 0.000 0.839 300 P CB -0.048 31.240 31.700 -0.687 0.000 1.356 301 A N 0.448 123.145 122.820 -0.205 0.000 2.251 301 A HA 0.279 4.601 4.320 0.002 0.000 0.278 301 A C -0.195 177.375 177.584 -0.023 0.000 1.206 301 A CA -0.590 51.405 52.037 -0.069 0.000 0.822 301 A CB -0.521 18.471 19.000 -0.014 0.000 1.187 301 A HN 0.172 nan 8.150 nan 0.000 0.504 302 F N 1.604 121.499 119.950 -0.092 0.000 2.602 302 F HA 0.279 4.807 4.527 0.002 0.000 0.385 302 F C -1.662 174.105 175.800 -0.054 0.000 1.063 302 F CA -1.294 56.645 58.000 -0.102 0.000 1.233 302 F CB 0.637 39.546 39.000 -0.152 0.000 1.067 302 F HN 0.255 nan 8.300 nan 0.000 0.564 303 P HA 0.008 nan 4.420 nan 0.000 0.281 303 P C 0.232 177.504 177.300 -0.048 0.000 1.252 303 P CA -0.164 62.815 63.100 -0.201 0.000 0.778 303 P CB 1.613 33.183 31.700 -0.218 0.000 0.895 304 T N 1.341 115.956 114.554 0.102 0.000 2.881 304 T HA -0.132 4.219 4.350 0.002 0.000 0.270 304 T C 0.992 175.790 174.700 0.164 0.000 1.068 304 T CA 1.571 63.786 62.100 0.193 0.000 1.131 304 T CB -0.667 68.341 68.868 0.234 0.000 0.871 304 T HN 0.288 nan 8.240 nan 0.000 0.479 305 D N 0.353 120.810 120.400 0.094 0.000 2.371 305 D HA 0.047 4.689 4.640 0.002 0.000 0.221 305 D C 1.338 177.674 176.300 0.060 0.000 0.986 305 D CA 0.516 54.556 54.000 0.066 0.000 0.899 305 D CB 0.069 40.892 40.800 0.037 0.000 0.902 305 D HN 0.405 nan 8.370 nan 0.000 0.530 306 M N -0.227 119.405 119.600 0.052 0.000 2.333 306 M HA 0.057 4.538 4.480 0.002 0.000 0.257 306 M C 1.657 178.207 176.300 0.417 0.000 1.078 306 M CA 0.110 55.501 55.300 0.152 0.000 1.005 306 M CB 0.318 32.856 32.600 -0.103 0.000 1.444 306 M HN -0.012 nan 8.290 nan 0.000 0.496 307 Q N 1.081 121.105 119.800 0.372 0.000 2.050 307 Q HA -0.127 4.214 4.340 0.002 0.000 0.202 307 Q C 1.751 177.898 176.000 0.245 0.000 0.980 307 Q CA 2.198 58.238 55.803 0.394 0.000 0.840 307 Q CB 0.070 28.992 28.738 0.307 0.000 0.898 307 Q HN 0.456 nan 8.270 nan 0.000 0.424 308 A N 1.247 124.063 122.820 -0.007 0.000 1.902 308 A HA -0.217 4.105 4.320 0.002 0.000 0.217 308 A C 2.040 179.553 177.584 -0.117 0.000 1.181 308 A CA 1.610 53.379 52.037 -0.447 0.000 0.623 308 A CB -0.479 18.141 19.000 -0.633 0.000 0.818 308 A HN 0.513 nan 8.150 nan 0.000 0.443 309 Q N -1.240 118.585 119.800 0.042 0.000 2.084 309 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 309 Q C 1.826 177.854 176.000 0.047 0.000 0.978 309 Q CA 1.349 57.178 55.803 0.044 0.000 0.844 309 Q CB -0.558 28.230 28.738 0.083 0.000 0.898 309 Q HN 0.694 nan 8.270 nan 0.000 0.426 310 F N 1.511 121.533 119.950 0.120 0.000 2.325 310 F HA -0.071 4.457 4.527 0.002 0.000 0.299 310 F C 2.478 178.323 175.800 0.076 0.000 1.090 310 F CA 1.118 59.189 58.000 0.118 0.000 1.392 310 F CB -0.371 38.731 39.000 0.170 0.000 1.053 310 F HN 0.017 nan 8.300 nan 0.000 0.521 311 T N 0.630 115.335 114.554 0.251 0.000 2.708 311 T HA -0.203 4.148 4.350 0.002 0.000 0.266 311 T C 2.032 176.804 174.700 0.120 0.000 1.037 311 T CA 1.405 63.629 62.100 0.207 0.000 1.146 311 T CB -0.578 68.524 68.868 0.390 0.000 0.865 311 T HN 0.151 nan 8.240 nan 0.000 0.435 312 L N 1.293 122.574 121.223 0.097 0.000 2.012 312 L HA 0.026 4.368 4.340 0.002 0.000 0.210 312 L C 2.218 179.078 176.870 -0.016 0.000 1.073 312 L CA 1.547 56.408 54.840 0.035 0.000 0.748 312 L CB -0.957 41.104 42.059 0.003 0.000 0.891 312 L HN 0.273 nan 8.230 nan 0.000 0.431 313 L N -0.344 120.842 121.223 -0.062 0.000 1.989 313 L HA -0.277 4.064 4.340 0.002 0.000 0.211 313 L C 2.278 179.126 176.870 -0.036 0.000 1.071 313 L CA 1.912 56.690 54.840 -0.103 0.000 0.749 313 L CB -0.589 41.315 42.059 -0.257 0.000 0.890 313 L HN 0.392 nan 8.230 nan 0.000 0.431 314 N N -0.001 118.703 118.700 0.006 0.000 2.166 314 N HA -0.172 4.569 4.740 0.002 0.000 0.186 314 N C 1.791 177.298 175.510 -0.005 0.000 1.019 314 N CA 1.417 54.473 53.050 0.010 0.000 0.856 314 N CB -0.419 38.078 38.487 0.016 0.000 0.993 314 N HN 0.383 nan 8.380 nan 0.000 0.426 315 L N 0.395 121.615 121.223 -0.006 0.000 2.456 315 L HA -0.039 4.302 4.340 0.002 0.000 0.224 315 L C 1.333 178.188 176.870 -0.025 0.000 1.148 315 L CA 0.511 55.342 54.840 -0.015 0.000 0.825 315 L CB -0.042 42.011 42.059 -0.011 0.000 0.937 315 L HN 0.089 nan 8.230 nan 0.000 0.450 316 V N -5.118 114.782 119.914 -0.023 0.000 3.253 316 V HA 0.521 4.642 4.120 0.002 0.000 0.320 316 V C 0.789 176.874 176.094 -0.014 0.000 1.442 316 V CA -0.205 62.079 62.300 -0.026 0.000 1.097 316 V CB -0.264 31.540 31.823 -0.032 0.000 1.008 316 V HN 0.093 nan 8.190 nan 0.000 0.463 317 A N 0.596 123.413 122.820 -0.006 0.000 2.240 317 A HA 0.676 4.997 4.320 0.002 0.000 0.292 317 A C 0.135 177.728 177.584 0.016 0.000 1.121 317 A CA -0.585 51.455 52.037 0.004 0.000 0.851 317 A CB 0.335 19.340 19.000 0.009 0.000 1.167 317 A HN 0.558 nan 8.150 nan 0.000 0.503 318 E N -0.098 120.115 120.200 0.021 0.000 2.130 318 E HA 0.473 4.824 4.350 0.002 0.000 0.284 318 E C 0.298 176.919 176.600 0.034 0.000 1.018 318 E CA 0.522 56.939 56.400 0.028 0.000 0.817 318 E CB 0.856 30.572 29.700 0.026 0.000 1.078 318 E HN 1.263 nan 8.360 nan 0.000 0.396 319 G N 2.446 111.273 108.800 0.046 0.000 2.498 319 G HA2 -0.167 3.794 3.960 0.002 0.000 0.651 319 G HA3 -0.167 3.794 3.960 0.002 0.000 0.651 319 G C -0.571 174.365 174.900 0.060 0.000 1.284 319 G CA -0.991 44.140 45.100 0.053 0.000 0.950 319 G HN 0.401 nan 8.290 nan 0.000 0.511 320 T N 0.613 115.203 114.554 0.060 0.000 2.794 320 T HA 0.728 5.080 4.350 0.002 0.000 0.280 320 T C 0.545 175.231 174.700 -0.024 0.000 0.987 320 T CA 0.471 62.586 62.100 0.025 0.000 0.993 320 T CB 1.549 70.483 68.868 0.111 0.000 0.939 320 T HN 1.691 nan 8.240 nan 0.000 0.449 321 G N 1.213 109.968 108.800 -0.074 0.000 2.620 321 G HA2 0.617 4.579 3.960 0.002 0.000 0.301 321 G HA3 0.617 4.579 3.960 0.002 0.000 0.301 321 G C -1.411 173.436 174.900 -0.087 0.000 1.347 321 G CA -0.509 44.559 45.100 -0.054 0.000 0.971 321 G HN 0.671 nan 8.290 nan 0.000 0.488 322 V N 2.838 122.712 119.914 -0.066 0.000 2.459 322 V HA 0.453 4.575 4.120 0.002 0.000 0.295 322 V C -0.425 175.640 176.094 -0.049 0.000 1.029 322 V CA -0.879 61.379 62.300 -0.071 0.000 0.874 322 V CB 1.618 33.409 31.823 -0.054 0.000 0.985 322 V HN 0.560 nan 8.190 nan 0.000 0.438 323 I N 3.575 124.127 120.570 -0.029 0.000 2.339 323 I HA 0.396 4.567 4.170 0.002 0.000 0.290 323 I C 0.275 176.461 176.117 0.116 0.000 0.994 323 I CA 0.009 61.326 61.300 0.029 0.000 1.191 323 I CB 1.489 39.559 38.000 0.117 0.000 1.343 323 I HN 0.546 nan 8.210 nan 0.000 0.458 324 T N 5.239 119.846 114.554 0.088 0.000 2.770 324 T HA 0.280 4.631 4.350 0.002 0.000 0.283 324 T C -0.053 174.727 174.700 0.134 0.000 0.988 324 T CA -0.467 61.711 62.100 0.130 0.000 0.957 324 T CB 1.488 70.386 68.868 0.051 0.000 0.930 324 T HN 0.406 nan 8.240 nan 0.000 0.443 325 E N 2.123 122.424 120.200 0.168 0.000 2.092 325 E HA 0.339 4.690 4.350 0.002 0.000 0.271 325 E C 0.949 177.552 176.600 0.005 0.000 0.919 325 E CA -0.591 55.835 56.400 0.043 0.000 0.760 325 E CB 0.687 30.283 29.700 -0.174 0.000 1.106 325 E HN 0.643 nan 8.360 nan 0.000 0.408 326 T N 2.184 116.737 114.554 -0.002 0.000 3.040 326 T HA 0.148 4.499 4.350 0.002 0.000 0.250 326 T C 1.206 175.853 174.700 -0.088 0.000 1.058 326 T CA -0.053 62.030 62.100 -0.029 0.000 0.988 326 T CB -0.011 68.845 68.868 -0.020 0.000 0.993 326 T HN 0.391 nan 8.240 nan 0.000 0.519 327 I N -0.160 120.329 120.570 -0.134 0.000 2.556 327 I HA 0.380 4.551 4.170 0.002 0.000 0.251 327 I C 0.345 176.148 176.117 -0.523 0.000 1.105 327 I CA 0.130 61.221 61.300 -0.349 0.000 1.436 327 I CB -0.631 37.111 38.000 -0.430 0.000 1.139 327 I HN 0.223 nan 8.210 nan 0.000 0.438 328 F N 0.711 120.623 119.950 -0.063 0.000 2.508 328 F HA 0.305 4.834 4.527 0.002 0.000 0.325 328 F C 1.417 177.147 175.800 -0.117 0.000 1.090 328 F CA -0.598 57.353 58.000 -0.080 0.000 0.945 328 F CB 1.544 40.491 39.000 -0.088 0.000 1.156 328 F HN -0.113 nan 8.300 nan 0.000 0.463 329 E N 0.628 120.894 120.200 0.109 0.000 2.478 329 E HA 0.055 4.406 4.350 0.002 0.000 0.194 329 E C -0.269 176.324 176.600 -0.011 0.000 1.045 329 E CA 0.358 56.773 56.400 0.024 0.000 0.868 329 E CB 0.116 29.838 29.700 0.037 0.000 0.885 329 E HN 0.458 nan 8.360 nan 0.000 0.505 330 N N 0.967 119.652 118.700 -0.024 0.000 2.622 330 N HA 0.081 4.822 4.740 0.002 0.000 0.293 330 N C -0.580 174.878 175.510 -0.088 0.000 1.788 330 N CA -0.032 52.995 53.050 -0.038 0.000 0.860 330 N CB 0.813 39.301 38.487 0.003 0.000 1.388 330 N HN -0.071 nan 8.380 nan 0.000 0.496 331 R N 0.511 120.872 120.500 -0.232 0.000 3.585 331 R HA 0.332 4.674 4.340 0.002 0.000 0.324 331 R C -0.514 175.740 176.300 -0.076 0.000 1.372 331 R CA -0.118 55.879 56.100 -0.171 0.000 1.291 331 R CB -0.382 29.831 30.300 -0.145 0.000 1.470 331 R HN 0.122 nan 8.270 nan 0.000 0.633 332 F N -0.106 119.904 119.950 0.098 0.000 2.775 332 F HA 0.129 4.657 4.527 0.002 0.000 0.313 332 F C 1.221 176.925 175.800 -0.160 0.000 1.121 332 F CA -0.696 57.285 58.000 -0.032 0.000 1.206 332 F CB 0.835 39.790 39.000 -0.074 0.000 1.052 332 F HN 0.130 nan 8.300 nan 0.000 0.524 333 M N 0.093 119.790 119.600 0.163 0.000 2.446 333 M HA -0.167 4.314 4.480 0.002 0.000 0.263 333 M C 2.366 178.701 176.300 0.059 0.000 1.066 333 M CA 1.413 56.760 55.300 0.078 0.000 1.087 333 M CB -1.436 31.199 32.600 0.058 0.000 1.406 333 M HN 0.361 nan 8.290 nan 0.000 0.459 334 H N -0.915 118.201 119.070 0.076 0.000 2.491 334 H HA 0.057 4.614 4.556 0.003 0.000 0.290 334 H C 2.025 177.380 175.328 0.045 0.000 1.050 334 H CA 1.032 57.111 56.048 0.053 0.000 1.309 334 H CB -1.296 28.505 29.762 0.064 0.000 1.392 334 H HN 0.227 nan 8.280 nan 0.000 0.554 335 V N 2.325 121.988 119.914 -0.419 0.000 2.295 335 V HA -0.152 3.969 4.120 0.002 0.000 0.246 335 V C -0.278 175.750 176.094 -0.109 0.000 1.049 335 V CA 2.031 64.163 62.300 -0.279 0.000 1.024 335 V CB -1.314 30.294 31.823 -0.358 0.000 0.648 335 V HN 0.408 nan 8.190 nan 0.000 0.447 336 P HA -0.117 nan 4.420 nan 0.000 0.216 336 P C 1.602 178.895 177.300 -0.011 0.000 1.150 336 P CA 1.169 64.251 63.100 -0.030 0.000 0.837 336 P CB -0.024 31.666 31.700 -0.016 0.000 0.786 337 E N -0.370 119.830 120.200 -0.001 0.000 2.077 337 E HA -0.114 4.238 4.350 0.002 0.000 0.193 337 E C 2.136 178.744 176.600 0.013 0.000 0.989 337 E CA 1.025 57.434 56.400 0.014 0.000 0.800 337 E CB -0.920 28.799 29.700 0.031 0.000 0.746 337 E HN 0.317 nan 8.360 nan 0.000 0.452 338 L N 0.393 121.623 121.223 0.012 0.000 2.093 338 L HA -0.091 4.250 4.340 0.002 0.000 0.208 338 L C 2.555 179.422 176.870 -0.006 0.000 1.085 338 L CA 0.619 55.464 54.840 0.009 0.000 0.755 338 L CB -0.325 41.747 42.059 0.022 0.000 0.904 338 L HN 0.076 nan 8.230 nan 0.000 0.435 339 I N -0.332 120.234 120.570 -0.007 0.000 2.286 339 I HA -0.288 3.883 4.170 0.002 0.000 0.248 339 I C 2.579 178.703 176.117 0.011 0.000 1.115 339 I CA 1.240 62.544 61.300 0.007 0.000 1.392 339 I CB -0.241 37.766 38.000 0.011 0.000 1.065 339 I HN 0.213 nan 8.210 nan 0.000 0.418 340 R N 0.089 120.593 120.500 0.007 0.000 2.237 340 R HA -0.035 4.306 4.340 0.002 0.000 0.219 340 R C 1.771 178.073 176.300 0.004 0.000 1.080 340 R CA 0.914 57.019 56.100 0.009 0.000 0.995 340 R CB -0.083 30.223 30.300 0.010 0.000 0.875 340 R HN 0.383 nan 8.270 nan 0.000 0.462 341 M N -0.844 118.755 119.600 -0.002 0.000 2.431 341 M HA 0.166 4.647 4.480 0.002 0.000 0.237 341 M C 0.605 176.888 176.300 -0.028 0.000 1.130 341 M CA 0.337 55.631 55.300 -0.010 0.000 1.002 341 M CB 1.298 33.893 32.600 -0.009 0.000 1.524 341 M HN 0.387 nan 8.290 nan 0.000 0.482 342 G N 0.558 109.340 108.800 -0.030 0.000 2.159 342 G HA2 -0.165 3.796 3.960 0.002 0.000 0.227 342 G HA3 -0.165 3.796 3.960 0.002 0.000 0.227 342 G C 0.141 174.934 174.900 -0.177 0.000 0.986 342 G CA -0.048 45.011 45.100 -0.069 0.000 0.651 342 G HN 0.637 nan 8.290 nan 0.000 0.523 343 A N -0.129 122.623 122.820 -0.113 0.000 2.332 343 A HA 0.705 5.026 4.320 0.002 0.000 0.258 343 A C -0.008 177.547 177.584 -0.049 0.000 1.087 343 A CA -0.005 51.948 52.037 -0.140 0.000 0.802 343 A CB 0.341 19.309 19.000 -0.053 0.000 1.042 343 A HN 0.637 nan 8.150 nan 0.000 0.489 344 H N -0.097 118.993 119.070 0.033 0.000 2.638 344 H HA 0.591 5.148 4.556 0.002 0.000 0.317 344 H C -0.074 175.306 175.328 0.086 0.000 1.006 344 H CA 0.091 56.181 56.048 0.069 0.000 1.222 344 H CB 1.446 31.269 29.762 0.101 0.000 1.419 344 H HN 0.927 nan 8.280 nan 0.000 0.489 345 A N 3.189 126.109 122.820 0.166 0.000 2.604 345 A HA 0.546 4.868 4.320 0.002 0.000 0.295 345 A C -1.276 176.316 177.584 0.013 0.000 1.067 345 A CA -0.928 51.130 52.037 0.036 0.000 0.683 345 A CB 1.750 20.709 19.000 -0.068 0.000 1.281 345 A HN 0.640 nan 8.150 nan 0.000 0.407 346 E N 0.977 121.157 120.200 -0.033 0.000 2.222 346 E HA 0.570 4.922 4.350 0.002 0.000 0.267 346 E C -0.851 175.680 176.600 -0.115 0.000 0.884 346 E CA -0.486 55.892 56.400 -0.038 0.000 0.764 346 E CB 1.921 31.631 29.700 0.017 0.000 1.169 346 E HN 0.488 nan 8.360 nan 0.000 0.413 347 I N 2.472 122.973 120.570 -0.115 0.000 2.342 347 I HA 0.229 4.400 4.170 0.002 0.000 0.291 347 I C -0.155 175.926 176.117 -0.059 0.000 1.010 347 I CA -0.196 61.015 61.300 -0.149 0.000 1.308 347 I CB 0.926 38.859 38.000 -0.113 0.000 1.400 347 I HN 0.563 nan 8.210 nan 0.000 0.488 348 E N 4.563 124.738 120.200 -0.041 0.000 2.331 348 E HA 0.326 4.678 4.350 0.002 0.000 0.243 348 E C 0.131 176.760 176.600 0.049 0.000 0.925 348 E CA -0.167 56.236 56.400 0.005 0.000 0.760 348 E CB 1.565 31.265 29.700 0.000 0.000 1.254 348 E HN 0.731 nan 8.360 nan 0.000 0.419 349 S N 3.344 119.086 115.700 0.070 0.000 4.059 349 S HA -0.290 4.181 4.470 0.002 0.000 0.624 349 S C 0.910 175.623 174.600 0.188 0.000 2.019 349 S CA 1.884 60.145 58.200 0.100 0.000 4.197 349 S CB -0.863 62.380 63.200 0.072 0.000 0.215 349 S HN 0.882 nan 8.310 nan 0.000 0.609 350 N N 2.405 121.212 118.700 0.179 0.000 2.421 350 N HA 0.151 4.893 4.740 0.002 0.000 0.201 350 N C 0.134 175.890 175.510 0.410 0.000 1.198 350 N CA 1.096 54.299 53.050 0.255 0.000 0.838 350 N CB -0.589 37.968 38.487 0.116 0.000 1.011 350 N HN 0.905 nan 8.380 nan 0.000 0.463 351 T N -3.350 111.395 114.554 0.319 0.000 2.906 351 T HA 0.646 4.998 4.350 0.002 0.000 0.295 351 T C -0.854 173.735 174.700 -0.185 0.000 1.075 351 T CA -0.764 61.436 62.100 0.166 0.000 1.005 351 T CB 1.990 70.892 68.868 0.057 0.000 1.136 351 T HN -0.157 nan 8.240 nan 0.000 0.498 352 V N 2.461 122.168 119.914 -0.346 0.000 2.531 352 V HA 0.476 4.598 4.120 0.002 0.000 0.301 352 V C -0.333 175.609 176.094 -0.254 0.000 1.034 352 V CA -0.898 61.118 62.300 -0.474 0.000 0.865 352 V CB 1.497 32.885 31.823 -0.726 0.000 0.995 352 V HN 0.883 nan 8.190 nan 0.000 0.424 353 I N 4.138 124.574 120.570 -0.223 0.000 2.304 353 I HA 0.365 4.536 4.170 0.002 0.000 0.291 353 I C -0.212 175.675 176.117 -0.382 0.000 1.018 353 I CA -0.027 61.124 61.300 -0.248 0.000 1.260 353 I CB 0.913 38.808 38.000 -0.176 0.000 1.390 353 I HN 0.532 nan 8.210 nan 0.000 0.475 354 C N 4.961 124.026 119.300 -0.391 0.000 2.355 354 C HA 0.442 4.904 4.460 0.002 0.000 0.332 354 C C -0.031 174.682 174.990 -0.461 0.000 1.255 354 C CA -0.722 58.097 59.018 -0.332 0.000 1.792 354 C CB -0.073 27.580 27.740 -0.145 0.000 2.300 354 C HN 0.666 nan 8.230 nan 0.000 0.515 355 H N 0.399 119.491 119.070 0.036 0.000 2.786 355 H HA 0.438 4.996 4.556 0.002 0.000 0.284 355 H C 0.711 176.075 175.328 0.060 0.000 1.104 355 H CA 0.021 56.103 56.048 0.057 0.000 1.339 355 H CB 0.805 30.617 29.762 0.084 0.000 1.427 355 H HN 0.958 nan 8.280 nan 0.000 0.497 356 G N 2.029 110.889 108.800 0.100 0.000 2.353 356 G HA2 0.289 4.251 3.960 0.002 0.000 0.239 356 G HA3 0.289 4.251 3.960 0.002 0.000 0.239 356 G C 0.230 175.155 174.900 0.041 0.000 1.295 356 G CA -0.067 45.061 45.100 0.047 0.000 0.884 356 G HN 0.502 nan 8.290 nan 0.000 0.537 357 V N 0.208 120.108 119.914 -0.023 0.000 3.019 357 V HA 0.560 4.682 4.120 0.002 0.000 0.317 357 V C 1.035 177.107 176.094 -0.036 0.000 1.094 357 V CA -0.644 61.625 62.300 -0.052 0.000 1.000 357 V CB 2.028 33.736 31.823 -0.191 0.000 1.060 357 V HN 0.817 nan 8.190 nan 0.000 0.443 358 E N 1.438 121.623 120.200 -0.025 0.000 2.072 358 E HA -0.013 4.339 4.350 0.002 0.000 0.190 358 E C 0.473 177.058 176.600 -0.025 0.000 0.982 358 E CA 1.181 57.571 56.400 -0.017 0.000 0.803 358 E CB 0.249 29.945 29.700 -0.006 0.000 0.755 358 E HN 0.818 nan 8.360 nan 0.000 0.453 359 K N -0.307 120.072 120.400 -0.036 0.000 2.502 359 K HA 0.416 4.738 4.320 0.002 0.000 0.257 359 K C -0.960 175.611 176.600 -0.048 0.000 0.938 359 K CA -0.728 55.538 56.287 -0.035 0.000 0.819 359 K CB 1.668 34.155 32.500 -0.023 0.000 1.333 359 K HN -0.086 nan 8.250 nan 0.000 0.434 360 L N 0.891 122.089 121.223 -0.042 0.000 2.365 360 L HA 0.492 4.833 4.340 0.002 0.000 0.267 360 L C -0.184 176.669 176.870 -0.029 0.000 1.033 360 L CA -1.053 53.761 54.840 -0.043 0.000 0.802 360 L CB 2.000 44.037 42.059 -0.037 0.000 1.267 360 L HN 0.718 nan 8.230 nan 0.000 0.457 361 S N -0.622 115.064 115.700 -0.024 0.000 2.500 361 S HA 0.527 4.999 4.470 0.002 0.000 0.301 361 S C 0.024 174.620 174.600 -0.007 0.000 1.092 361 S CA -0.682 57.510 58.200 -0.013 0.000 1.030 361 S CB 1.808 65.002 63.200 -0.010 0.000 1.031 361 S HN 0.775 nan 8.310 nan 0.000 0.483 362 G N 1.255 110.053 108.800 -0.003 0.000 2.559 362 G HA2 0.506 4.468 3.960 0.002 0.000 0.235 362 G HA3 0.506 4.468 3.960 0.002 0.000 0.235 362 G C -0.220 174.683 174.900 0.005 0.000 1.266 362 G CA 0.239 45.340 45.100 0.002 0.000 0.847 362 G HN 1.024 nan 8.290 nan 0.000 0.583 363 A N 1.232 124.058 122.820 0.010 0.000 2.564 363 A HA 0.654 4.975 4.320 0.002 0.000 0.291 363 A C -0.604 176.990 177.584 0.016 0.000 1.102 363 A CA -0.710 51.334 52.037 0.012 0.000 0.660 363 A CB 0.937 19.943 19.000 0.010 0.000 1.283 363 A HN 0.617 nan 8.150 nan 0.000 0.430 364 Q N 0.603 120.414 119.800 0.017 0.000 2.314 364 Q HA 0.497 4.839 4.340 0.002 0.000 0.257 364 Q C -0.356 175.655 176.000 0.019 0.000 0.975 364 Q CA -0.383 55.431 55.803 0.019 0.000 0.933 364 Q CB 1.270 30.019 28.738 0.018 0.000 1.195 364 Q HN 0.895 nan 8.270 nan 0.000 0.426 365 V N -0.017 119.909 119.914 0.021 0.000 3.102 365 V HA 0.812 4.933 4.120 0.002 0.000 0.312 365 V C -0.691 175.414 176.094 0.019 0.000 1.135 365 V CA -1.049 61.263 62.300 0.020 0.000 1.022 365 V CB 2.652 34.488 31.823 0.023 0.000 1.056 365 V HN 0.746 nan 8.190 nan 0.000 0.436 366 M N 1.771 121.381 119.600 0.016 0.000 2.426 366 M HA 0.816 5.297 4.480 0.002 0.000 0.289 366 M C -1.818 174.482 176.300 -0.000 0.000 1.168 366 M CA -0.051 55.253 55.300 0.008 0.000 0.933 366 M CB 1.782 34.389 32.600 0.012 0.000 1.750 366 M HN 1.587 nan 8.290 nan 0.000 0.494 367 A N 1.914 124.719 122.820 -0.024 0.000 2.515 367 A HA 0.678 4.999 4.320 0.002 0.000 0.298 367 A C 0.367 177.851 177.584 -0.166 0.000 1.059 367 A CA 0.162 52.166 52.037 -0.055 0.000 0.698 367 A CB 1.194 20.183 19.000 -0.018 0.000 1.289 367 A HN 0.949 nan 8.150 nan 0.000 0.404 368 T N -1.649 112.752 114.554 -0.255 0.000 3.035 368 T HA 0.048 4.400 4.350 0.002 0.000 0.259 368 T C 0.512 174.808 174.700 -0.674 0.000 1.078 368 T CA 1.054 62.774 62.100 -0.633 0.000 1.132 368 T CB -0.265 68.364 68.868 -0.398 0.000 0.900 368 T HN 0.669 nan 8.240 nan 0.000 0.480 369 D N 1.225 121.433 120.400 -0.319 0.000 2.390 369 D HA 0.015 4.657 4.640 0.002 0.000 0.249 369 D C 1.225 177.429 176.300 -0.160 0.000 1.144 369 D CA -0.329 53.537 54.000 -0.224 0.000 0.880 369 D CB 1.302 42.017 40.800 -0.142 0.000 1.182 369 D HN 0.079 nan 8.370 nan 0.000 0.451 370 L N 6.121 127.287 121.223 -0.095 0.000 2.021 370 L HA -0.236 4.105 4.340 0.002 0.000 0.215 370 L C 2.198 179.117 176.870 0.082 0.000 1.074 370 L CA 1.732 56.592 54.840 0.033 0.000 0.760 370 L CB -0.331 41.776 42.059 0.080 0.000 0.889 370 L HN 0.422 nan 8.230 nan 0.000 0.433 371 R N -0.093 120.435 120.500 0.046 0.000 2.090 371 R HA 0.104 4.445 4.340 0.002 0.000 0.228 371 R C 2.225 178.508 176.300 -0.028 0.000 1.110 371 R CA 1.216 57.347 56.100 0.051 0.000 0.973 371 R CB -1.423 28.894 30.300 0.029 0.000 0.869 371 R HN 0.541 nan 8.270 nan 0.000 0.440 372 A N 0.532 123.319 122.820 -0.056 0.000 1.898 372 A HA -0.131 4.191 4.320 0.002 0.000 0.216 372 A C 2.420 179.990 177.584 -0.024 0.000 1.181 372 A CA 1.820 53.824 52.037 -0.054 0.000 0.620 372 A CB -0.607 18.404 19.000 0.018 0.000 0.819 372 A HN 0.313 nan 8.150 nan 0.000 0.442 373 S N -0.332 115.348 115.700 -0.034 0.000 2.348 373 S HA -0.068 4.404 4.470 0.002 0.000 0.221 373 S C 2.223 176.800 174.600 -0.038 0.000 1.033 373 S CA 1.629 59.812 58.200 -0.028 0.000 1.010 373 S CB -0.511 62.669 63.200 -0.033 0.000 0.891 373 S HN 0.831 nan 8.310 nan 0.000 0.442 374 A N 1.121 123.895 122.820 -0.076 0.000 1.978 374 A HA -0.090 4.232 4.320 0.002 0.000 0.220 374 A C 2.402 179.896 177.584 -0.151 0.000 1.170 374 A CA 2.285 54.205 52.037 -0.195 0.000 0.636 374 A CB -1.117 17.656 19.000 -0.378 0.000 0.810 374 A HN 0.809 nan 8.150 nan 0.000 0.448 375 S N -0.177 115.467 115.700 -0.093 0.000 2.402 375 S HA -0.038 4.433 4.470 0.002 0.000 0.229 375 S C 1.844 176.419 174.600 -0.042 0.000 1.021 375 S CA 1.255 59.410 58.200 -0.075 0.000 0.974 375 S CB -0.644 62.514 63.200 -0.070 0.000 0.800 375 S HN 0.463 nan 8.310 nan 0.000 0.484 376 L N 0.990 122.203 121.223 -0.017 0.000 2.093 376 L HA -0.013 4.329 4.340 0.002 0.000 0.208 376 L C 2.687 179.554 176.870 -0.005 0.000 1.085 376 L CA 0.788 55.632 54.840 0.005 0.000 0.755 376 L CB -0.632 41.440 42.059 0.022 0.000 0.904 376 L HN 0.243 nan 8.230 nan 0.000 0.435 377 V N 0.195 120.100 119.914 -0.015 0.000 2.343 377 V HA -0.275 3.846 4.120 0.002 0.000 0.247 377 V C 2.396 178.449 176.094 -0.068 0.000 1.051 377 V CA 1.548 63.836 62.300 -0.020 0.000 1.036 377 V CB -0.337 31.471 31.823 -0.026 0.000 0.654 377 V HN 0.348 nan 8.190 nan 0.000 0.451 378 L N 0.042 121.207 121.223 -0.097 0.000 2.046 378 L HA -0.147 4.195 4.340 0.002 0.000 0.208 378 L C 2.754 179.587 176.870 -0.062 0.000 1.077 378 L CA 1.550 56.331 54.840 -0.098 0.000 0.747 378 L CB -0.885 41.100 42.059 -0.123 0.000 0.896 378 L HN 0.373 nan 8.230 nan 0.000 0.432 379 A N 0.555 123.348 122.820 -0.044 0.000 1.902 379 A HA -0.131 4.191 4.320 0.002 0.000 0.217 379 A C 2.415 179.984 177.584 -0.024 0.000 1.181 379 A CA 1.702 53.723 52.037 -0.028 0.000 0.623 379 A CB -1.218 17.775 19.000 -0.011 0.000 0.818 379 A HN 0.443 nan 8.150 nan 0.000 0.443 380 G N -0.919 107.869 108.800 -0.020 0.000 2.442 380 G HA2 -0.275 3.686 3.960 0.002 0.000 0.219 380 G HA3 -0.275 3.686 3.960 0.002 0.000 0.219 380 G C 1.515 176.401 174.900 -0.024 0.000 1.141 380 G CA 1.315 46.407 45.100 -0.014 0.000 0.763 380 G HN 0.534 nan 8.290 nan 0.000 0.554 381 C N 0.636 119.913 119.300 -0.037 0.000 2.432 381 C HA 0.054 4.516 4.460 0.002 0.000 0.280 381 C C 2.602 177.574 174.990 -0.030 0.000 1.353 381 C CA 0.869 59.864 59.018 -0.038 0.000 1.766 381 C CB -0.925 26.787 27.740 -0.046 0.000 1.924 381 C HN 0.669 nan 8.230 nan 0.000 0.509 382 I N -1.327 119.225 120.570 -0.029 0.000 4.057 382 I HA 0.381 4.552 4.170 0.002 0.000 0.334 382 I C 1.060 177.164 176.117 -0.022 0.000 1.308 382 I CA -0.101 61.184 61.300 -0.025 0.000 1.125 382 I CB -0.389 37.593 38.000 -0.029 0.000 1.034 382 I HN 0.038 nan 8.210 nan 0.000 0.401 383 A N 1.822 124.630 122.820 -0.020 0.000 2.332 383 A HA 0.345 4.666 4.320 0.002 0.000 0.258 383 A C 0.029 177.604 177.584 -0.014 0.000 1.087 383 A CA -0.246 51.781 52.037 -0.018 0.000 0.802 383 A CB 0.147 19.139 19.000 -0.015 0.000 1.042 383 A HN 0.446 nan 8.150 nan 0.000 0.489 384 E N 0.261 120.453 120.200 -0.012 0.000 2.289 384 E HA 0.459 4.811 4.350 0.002 0.000 0.278 384 E C 0.679 177.276 176.600 -0.005 0.000 1.032 384 E CA 0.741 57.136 56.400 -0.009 0.000 0.854 384 E CB 0.817 30.512 29.700 -0.008 0.000 1.046 384 E HN 1.266 nan 8.360 nan 0.000 0.409 385 G N 2.623 111.420 108.800 -0.004 0.000 2.512 385 G HA2 -0.198 3.763 3.960 0.002 0.000 0.210 385 G HA3 -0.198 3.763 3.960 0.002 0.000 0.210 385 G C -0.526 174.374 174.900 0.001 0.000 1.295 385 G CA -0.684 44.416 45.100 -0.000 0.000 0.934 385 G HN 0.471 nan 8.290 nan 0.000 0.554 386 T N 1.217 115.774 114.554 0.005 0.000 2.794 386 T HA 0.668 5.020 4.350 0.002 0.000 0.280 386 T C -0.094 174.614 174.700 0.013 0.000 0.987 386 T CA 0.261 62.367 62.100 0.010 0.000 0.993 386 T CB 1.533 70.409 68.868 0.013 0.000 0.939 386 T HN 0.735 nan 8.240 nan 0.000 0.449 387 T N 2.860 117.425 114.554 0.017 0.000 2.792 387 T HA 0.509 4.861 4.350 0.002 0.000 0.280 387 T C -0.407 174.316 174.700 0.039 0.000 0.990 387 T CA -0.498 61.615 62.100 0.023 0.000 0.960 387 T CB 1.144 70.023 68.868 0.018 0.000 0.939 387 T HN 0.316 nan 8.240 nan 0.000 0.439 388 V N 4.371 124.309 119.914 0.040 0.000 2.357 388 V HA 0.370 4.491 4.120 0.002 0.000 0.284 388 V C -0.150 175.974 176.094 0.051 0.000 1.018 388 V CA -0.736 61.596 62.300 0.052 0.000 0.841 388 V CB 1.597 33.444 31.823 0.040 0.000 0.991 388 V HN 0.709 nan 8.190 nan 0.000 0.437 389 V N 4.231 124.189 119.914 0.074 0.000 2.350 389 V HA 0.329 4.451 4.120 0.002 0.000 0.276 389 V C 0.071 176.169 176.094 0.006 0.000 1.028 389 V CA -0.415 61.917 62.300 0.052 0.000 0.860 389 V CB 1.471 33.350 31.823 0.094 0.000 0.990 389 V HN 0.851 nan 8.190 nan 0.000 0.453 390 D N 3.617 124.015 120.400 -0.004 0.000 2.354 390 D HA 0.355 4.997 4.640 0.002 0.000 0.247 390 D C 0.693 176.965 176.300 -0.046 0.000 1.138 390 D CA -0.324 53.664 54.000 -0.020 0.000 0.958 390 D CB 0.584 41.388 40.800 0.007 0.000 1.144 390 D HN 0.498 nan 8.370 nan 0.000 0.458 391 R N 1.282 121.758 120.500 -0.039 0.000 3.333 391 R HA -0.208 4.134 4.340 0.002 0.000 0.256 391 R C 0.751 176.895 176.300 -0.259 0.000 1.010 391 R CA -0.113 55.945 56.100 -0.070 0.000 0.680 391 R CB -1.821 28.466 30.300 -0.022 0.000 1.102 391 R HN 0.398 nan 8.270 nan 0.000 0.440 392 I N 0.697 121.117 120.570 -0.249 0.000 3.083 392 I HA -0.214 3.958 4.170 0.002 0.000 0.273 392 I C 2.113 178.073 176.117 -0.262 0.000 1.297 392 I CA 0.961 62.045 61.300 -0.359 0.000 1.452 392 I CB -0.247 37.276 38.000 -0.795 0.000 1.078 392 I HN 0.435 nan 8.210 nan 0.000 0.484 393 Y N -1.447 118.725 120.300 -0.214 0.000 2.315 393 Y HA -0.257 4.294 4.550 0.002 0.000 0.288 393 Y C 2.357 178.183 175.900 -0.123 0.000 1.154 393 Y CA 1.452 59.443 58.100 -0.183 0.000 1.229 393 Y CB -1.451 36.874 38.460 -0.225 0.000 0.980 393 Y HN 0.244 nan 8.280 nan 0.000 0.540 394 H N 0.803 119.555 119.070 -0.530 0.000 2.352 394 H HA -0.133 4.425 4.556 0.002 0.000 0.299 394 H C 2.340 177.640 175.328 -0.046 0.000 1.097 394 H CA 2.063 57.937 56.048 -0.289 0.000 1.311 394 H CB -0.258 29.280 29.762 -0.375 0.000 1.377 394 H HN 0.464 nan 8.280 nan 0.000 0.504 395 I N 0.887 121.507 120.570 0.084 0.000 2.179 395 I HA -0.235 3.936 4.170 0.002 0.000 0.242 395 I C 2.015 178.277 176.117 0.242 0.000 1.088 395 I CA 1.179 62.586 61.300 0.178 0.000 1.357 395 I CB -0.215 37.848 38.000 0.105 0.000 1.051 395 I HN 0.081 nan 8.210 nan 0.000 0.409 396 D N 0.914 121.406 120.400 0.154 0.000 2.190 396 D HA -0.178 4.463 4.640 0.002 0.000 0.200 396 D C 2.219 178.616 176.300 0.161 0.000 0.992 396 D CA 1.182 55.282 54.000 0.167 0.000 0.854 396 D CB -0.257 40.611 40.800 0.113 0.000 0.936 396 D HN 0.356 nan 8.370 nan 0.000 0.462 397 R N -0.417 120.173 120.500 0.151 0.000 2.236 397 R HA 0.090 4.431 4.340 0.002 0.000 0.208 397 R C 1.911 178.275 176.300 0.106 0.000 1.036 397 R CA 0.921 57.096 56.100 0.125 0.000 1.001 397 R CB 0.171 30.550 30.300 0.132 0.000 0.896 397 R HN 0.121 nan 8.270 nan 0.000 0.464 398 G N -1.445 107.435 108.800 0.133 0.000 3.104 398 G HA2 0.078 4.040 3.960 0.002 0.000 0.237 398 G HA3 0.078 4.040 3.960 0.002 0.000 0.237 398 G C -0.411 174.420 174.900 -0.115 0.000 1.035 398 G CA -0.119 44.992 45.100 0.018 0.000 0.844 398 G HN 0.051 nan 8.290 nan 0.000 0.531 399 Y N 0.716 121.068 120.300 0.087 0.000 2.406 399 Y HA 0.407 4.958 4.550 0.002 0.000 0.340 399 Y C -0.127 175.842 175.900 0.116 0.000 0.975 399 Y CA -1.129 57.036 58.100 0.108 0.000 1.056 399 Y CB 1.748 40.280 38.460 0.120 0.000 1.210 399 Y HN -0.067 nan 8.280 nan 0.000 0.448 400 E N 3.280 123.626 120.200 0.243 0.000 2.081 400 E HA 0.126 4.477 4.350 0.002 0.000 0.270 400 E C -0.270 176.450 176.600 0.200 0.000 1.180 400 E CA -0.254 56.253 56.400 0.177 0.000 0.926 400 E CB 0.215 29.985 29.700 0.118 0.000 1.035 400 E HN 0.455 nan 8.360 nan 0.000 0.418 401 R N 2.510 123.126 120.500 0.195 0.000 2.965 401 R HA -0.230 4.111 4.340 0.002 0.000 0.245 401 R C 0.731 177.138 176.300 0.177 0.000 0.861 401 R CA 0.078 56.288 56.100 0.182 0.000 0.614 401 R CB -1.599 28.775 30.300 0.124 0.000 1.229 401 R HN 0.726 nan 8.270 nan 0.000 0.503 402 I N 0.964 121.662 120.570 0.213 0.000 2.335 402 I HA -0.314 3.857 4.170 0.002 0.000 0.251 402 I C 2.298 178.427 176.117 0.019 0.000 1.129 402 I CA 1.993 63.392 61.300 0.165 0.000 1.402 402 I CB 0.001 38.002 38.000 0.001 0.000 1.069 402 I HN 0.638 nan 8.210 nan 0.000 0.424 403 E N 0.580 120.697 120.200 -0.137 0.000 2.153 403 E HA -0.284 4.068 4.350 0.002 0.000 0.194 403 E C 1.307 177.838 176.600 -0.113 0.000 0.988 403 E CA 1.686 57.900 56.400 -0.309 0.000 0.811 403 E CB -0.609 28.736 29.700 -0.592 0.000 0.746 403 E HN 0.504 nan 8.360 nan 0.000 0.466 404 D N 1.424 121.807 120.400 -0.029 0.000 2.144 404 D HA -0.064 4.577 4.640 0.002 0.000 0.200 404 D C 1.908 178.196 176.300 -0.021 0.000 0.978 404 D CA 1.139 55.130 54.000 -0.016 0.000 0.833 404 D CB -0.112 40.694 40.800 0.009 0.000 0.961 404 D HN 0.297 nan 8.370 nan 0.000 0.470 405 K N 0.252 120.654 120.400 0.003 0.000 2.057 405 K HA -0.012 4.310 4.320 0.002 0.000 0.206 405 K C 2.316 178.909 176.600 -0.011 0.000 1.050 405 K CA 0.524 56.775 56.287 -0.060 0.000 0.935 405 K CB -0.118 32.312 32.500 -0.118 0.000 0.715 405 K HN 0.142 nan 8.250 nan 0.000 0.439 406 L N 0.573 121.851 121.223 0.092 0.000 2.056 406 L HA -0.144 4.198 4.340 0.002 0.000 0.207 406 L C 2.743 179.610 176.870 -0.005 0.000 1.078 406 L CA 1.059 55.950 54.840 0.085 0.000 0.749 406 L CB -0.346 41.721 42.059 0.013 0.000 0.901 406 L HN 0.175 nan 8.230 nan 0.000 0.433 407 R N 0.439 120.915 120.500 -0.041 0.000 2.091 407 R HA -0.185 4.156 4.340 0.002 0.000 0.238 407 R C 2.189 178.468 176.300 -0.035 0.000 1.136 407 R CA 1.477 57.550 56.100 -0.045 0.000 0.959 407 R CB -0.242 30.028 30.300 -0.051 0.000 0.856 407 R HN 0.346 nan 8.270 nan 0.000 0.437 408 A N 0.296 123.092 122.820 -0.039 0.000 2.172 408 A HA -0.032 4.289 4.320 0.002 0.000 0.216 408 A C 1.769 179.327 177.584 -0.043 0.000 1.154 408 A CA 0.796 52.806 52.037 -0.045 0.000 0.701 408 A CB -0.150 18.813 19.000 -0.062 0.000 0.789 408 A HN 0.355 nan 8.150 nan 0.000 0.465 409 L N -1.852 119.353 121.223 -0.030 0.000 2.607 409 L HA 0.271 4.613 4.340 0.002 0.000 0.228 409 L C 1.518 178.380 176.870 -0.013 0.000 1.123 409 L CA 0.566 55.395 54.840 -0.018 0.000 0.890 409 L CB 0.218 42.287 42.059 0.017 0.000 1.103 409 L HN 0.536 nan 8.230 nan 0.000 0.468 410 G N -0.119 108.670 108.800 -0.019 0.000 2.184 410 G HA2 -0.205 3.757 3.960 0.002 0.000 0.206 410 G HA3 -0.205 3.757 3.960 0.002 0.000 0.206 410 G C 0.388 175.275 174.900 -0.022 0.000 0.995 410 G CA -0.123 44.966 45.100 -0.019 0.000 0.651 410 G HN 0.411 nan 8.290 nan 0.000 0.511 411 A N -0.220 122.585 122.820 -0.025 0.000 2.425 411 A HA 0.620 4.942 4.320 0.002 0.000 0.242 411 A C 0.337 177.895 177.584 -0.043 0.000 1.077 411 A CA 0.700 52.715 52.037 -0.037 0.000 0.781 411 A CB 0.280 19.249 19.000 -0.053 0.000 1.020 411 A HN 0.825 nan 8.150 nan 0.000 0.494 412 N N 0.442 119.116 118.700 -0.043 0.000 2.609 412 N HA 0.549 5.290 4.740 0.002 0.000 0.234 412 N C -1.065 174.414 175.510 -0.051 0.000 1.001 412 N CA -0.193 52.834 53.050 -0.037 0.000 0.926 412 N CB 0.333 38.806 38.487 -0.023 0.000 1.130 412 N HN 0.631 nan 8.380 nan 0.000 0.510 413 I N 1.344 121.871 120.570 -0.071 0.000 2.722 413 I HA 0.461 4.632 4.170 0.002 0.000 0.295 413 I C -1.593 174.476 176.117 -0.079 0.000 1.161 413 I CA -0.501 60.736 61.300 -0.105 0.000 1.032 413 I CB 1.659 39.522 38.000 -0.228 0.000 1.244 413 I HN 0.355 nan 8.210 nan 0.000 0.421 414 E N 5.850 126.039 120.200 -0.018 0.000 2.331 414 E HA 0.334 4.686 4.350 0.002 0.000 0.275 414 E C -1.376 175.337 176.600 0.188 0.000 0.895 414 E CA -0.842 55.589 56.400 0.051 0.000 0.753 414 E CB 2.613 32.343 29.700 0.049 0.000 1.216 414 E HN 0.552 nan 8.360 nan 0.000 0.434 415 R N 1.589 122.227 120.500 0.230 0.000 2.234 415 R HA 0.318 4.660 4.340 0.002 0.000 0.324 415 R C -0.260 176.132 176.300 0.153 0.000 1.054 415 R CA -0.382 55.907 56.100 0.314 0.000 0.912 415 R CB 0.398 30.872 30.300 0.290 0.000 1.030 415 R HN 0.318 nan 8.270 nan 0.000 0.455 416 V N 2.056 122.041 119.914 0.117 0.000 2.347 416 V HA 0.400 4.521 4.120 0.002 0.000 0.280 416 V C -0.425 175.689 176.094 0.034 0.000 1.021 416 V CA -0.910 61.429 62.300 0.065 0.000 0.847 416 V CB 1.270 33.128 31.823 0.058 0.000 0.990 416 V HN 0.706 nan 8.190 nan 0.000 0.444 417 K N 5.018 125.435 120.400 0.028 0.000 2.171 417 K HA 0.581 4.902 4.320 0.002 0.000 0.274 417 K C 1.119 177.724 176.600 0.008 0.000 1.110 417 K CA 0.492 56.786 56.287 0.012 0.000 0.952 417 K CB 0.511 33.019 32.500 0.014 0.000 1.309 417 K HN 1.289 nan 8.250 nan 0.000 0.414 418 G N 2.337 111.139 108.800 0.003 0.000 4.244 418 G HA2 -0.233 3.728 3.960 0.002 0.000 0.222 418 G HA3 -0.233 3.728 3.960 0.002 0.000 0.222 418 G C -0.467 174.438 174.900 0.008 0.000 1.665 418 G CA 0.054 45.156 45.100 0.003 0.000 1.315 418 G HN 0.592 nan 8.290 nan 0.000 0.637 419 E N 0.000 120.208 120.200 0.013 0.000 2.725 419 E HA 0.000 4.351 4.350 0.002 0.000 0.291 419 E CA 0.000 56.410 56.400 0.016 0.000 0.976 419 E CB 0.000 29.708 29.700 0.013 0.000 0.812 419 E HN 0.000 nan 8.360 nan 0.000 0.440