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 2cli_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTLLNPYFGE FGGMYVPQIL MPALNQLEEA FVSAQKDPEF QAQFADLLKN DATA SEQUENCE YAGRPTALTK CQNITAGTRT TLYLKREDLL HGGAHKTNQV LGQALLAKRM DATA SEQUENCE GKSEIIAETG AGQHGVASAL ASALLGLKCR IYMGAKDVER QSPNVFRMRL DATA SEQUENCE MGAEVIPVHS GSATLKDACN EALRDWSGSY ETAHYMLGTA AGPHPYPTIV DATA SEQUENCE REFQRMIGEE TKAQILDKEG RLPDAVIACV GGGSNAIGMF ADFINDTSVG DATA SEQUENCE LIGVEPGGHG IETGEHGAPL KHGRVGIYFG MKAPMMQTAD GQIEESYSIS DATA SEQUENCE AGLDFPSVGP QHAYLNSIGR ADYVSITDDE ALEAFKTLCR HEGIIPALES DATA SEQUENCE SHALAHALKM MREQPEKEQL LVVNLSGRGD KDIFTVHDIL KARGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.686 174.700 -0.023 0.000 1.109 2 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 2 T CB 0.000 68.851 68.868 -0.029 0.000 0.612 3 T N -1.326 113.213 114.554 -0.024 0.000 2.887 3 T HA 0.691 5.041 4.350 -0.000 0.000 0.292 3 T C 0.965 175.665 174.700 -0.000 0.000 1.087 3 T CA -1.118 60.982 62.100 -0.000 0.000 1.009 3 T CB 1.319 70.193 68.868 0.010 0.000 1.203 3 T HN 0.600 nan 8.240 nan 0.000 0.518 4 L N -0.356 120.884 121.223 0.030 0.000 2.131 4 L HA 0.322 4.662 4.340 -0.000 0.000 0.206 4 L C 0.430 177.311 176.870 0.018 0.000 1.087 4 L CA 0.720 55.572 54.840 0.020 0.000 0.767 4 L CB -0.308 41.767 42.059 0.027 0.000 0.917 4 L HN 0.413 nan 8.230 nan 0.000 0.441 5 L N -1.017 120.238 121.223 0.053 0.000 2.319 5 L HA 0.346 4.686 4.340 -0.000 0.000 0.267 5 L C -0.125 176.638 176.870 -0.179 0.000 1.011 5 L CA -0.914 53.929 54.840 0.005 0.000 0.818 5 L CB 1.174 43.316 42.059 0.138 0.000 1.316 5 L HN -0.085 nan 8.230 nan 0.000 0.432 6 N N 1.777 120.335 118.700 -0.236 0.000 2.452 6 N HA 0.098 4.837 4.740 -0.000 0.000 0.266 6 N C -2.007 173.114 175.510 -0.649 0.000 1.209 6 N CA -1.232 51.612 53.050 -0.343 0.000 0.929 6 N CB 1.326 39.641 38.487 -0.286 0.000 1.063 6 N HN 0.296 nan 8.380 nan 0.000 0.472 7 P HA 0.077 nan 4.420 nan 0.000 0.241 7 P C -0.778 176.108 177.300 -0.690 0.000 1.191 7 P CA 0.790 63.311 63.100 -0.965 0.000 0.771 7 P CB 0.084 31.377 31.700 -0.678 0.000 0.929 8 Y N -1.326 118.692 120.300 -0.471 0.000 2.468 8 Y HA 0.497 5.046 4.550 -0.001 0.000 0.342 8 Y C -0.019 175.522 175.900 -0.599 0.000 1.021 8 Y CA -0.909 56.986 58.100 -0.342 0.000 1.079 8 Y CB 1.205 39.549 38.460 -0.194 0.000 1.226 8 Y HN -0.297 nan 8.280 nan 0.000 0.460 9 F N 2.080 122.053 119.950 0.038 0.000 2.359 9 F HA 0.519 5.045 4.527 -0.000 0.000 0.370 9 F C 0.834 176.491 175.800 -0.240 0.000 1.077 9 F CA -0.332 57.498 58.000 -0.282 0.000 1.136 9 F CB 0.806 39.770 39.000 -0.060 0.000 1.387 9 F HN 0.778 nan 8.300 nan 0.000 0.468 10 G N 2.797 111.427 108.800 -0.283 0.000 2.536 10 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.280 10 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.280 10 G C 1.148 176.049 174.900 0.003 0.000 1.152 10 G CA 0.495 45.614 45.100 0.031 0.000 0.970 10 G HN 0.651 nan 8.290 nan 0.000 0.549 11 E N 0.175 120.289 120.200 -0.144 0.000 2.442 11 E HA 0.293 4.643 4.350 -0.000 0.000 0.195 11 E C 0.352 176.870 176.600 -0.138 0.000 1.030 11 E CA 0.085 56.297 56.400 -0.313 0.000 0.869 11 E CB 0.052 29.435 29.700 -0.528 0.000 0.857 11 E HN 0.368 nan 8.360 nan 0.000 0.505 12 F N 1.120 121.305 119.950 0.392 0.000 2.379 12 F HA 0.574 5.101 4.527 -0.000 0.000 0.332 12 F C 1.318 177.347 175.800 0.381 0.000 1.096 12 F CA 0.444 58.675 58.000 0.384 0.000 1.105 12 F CB 1.640 40.821 39.000 0.301 0.000 1.189 12 F HN 0.154 nan 8.300 nan 0.000 0.515 13 G N 0.375 109.414 108.800 0.400 0.000 2.395 13 G HA2 0.449 4.409 3.960 -0.000 0.000 0.201 13 G HA3 0.449 4.409 3.960 -0.000 0.000 0.201 13 G C -0.115 174.624 174.900 -0.268 0.000 1.206 13 G CA -0.121 45.021 45.100 0.070 0.000 1.210 13 G HN 1.926 nan 8.290 nan 0.000 0.557 14 G N -1.409 106.875 108.800 -0.859 0.000 2.660 14 G HA2 0.353 4.312 3.960 -0.000 0.000 0.247 14 G HA3 0.353 4.312 3.960 -0.000 0.000 0.247 14 G C -0.158 174.575 174.900 -0.279 0.000 1.328 14 G CA 0.448 45.063 45.100 -0.807 0.000 0.884 14 G HN 1.626 nan 8.290 nan 0.000 0.531 15 M N 0.306 119.702 119.600 -0.341 0.000 2.389 15 M HA 0.327 4.807 4.480 -0.000 0.000 0.206 15 M C -1.140 175.022 176.300 -0.229 0.000 0.976 15 M CA -0.111 55.086 55.300 -0.172 0.000 0.648 15 M CB 1.255 33.782 32.600 -0.121 0.000 1.474 15 M HN 0.411 nan 8.290 nan 0.000 0.398 16 Y N 1.729 122.024 120.300 -0.009 0.000 2.736 16 Y HA 0.398 4.947 4.550 -0.000 0.000 0.339 16 Y C 0.386 176.285 175.900 -0.002 0.000 1.301 16 Y CA -0.742 57.366 58.100 0.012 0.000 1.676 16 Y CB -0.084 38.400 38.460 0.040 0.000 1.725 16 Y HN 0.326 nan 8.280 nan 0.000 0.466 17 V N -1.194 118.758 119.914 0.064 0.000 3.074 17 V HA 0.756 4.876 4.120 -0.000 0.000 0.314 17 V C -2.640 173.458 176.094 0.008 0.000 1.117 17 V CA -3.341 58.979 62.300 0.034 0.000 1.014 17 V CB 1.646 33.472 31.823 0.005 0.000 1.057 17 V HN 0.104 nan 8.190 nan 0.000 0.438 18 P HA 0.184 nan 4.420 nan 0.000 0.267 18 P C 0.435 177.701 177.300 -0.055 0.000 1.200 18 P CA 0.068 63.157 63.100 -0.017 0.000 0.772 18 P CB 0.570 32.259 31.700 -0.018 0.000 0.855 19 Q N 2.187 121.958 119.800 -0.049 0.000 2.173 19 Q HA -0.211 4.128 4.340 -0.000 0.000 0.208 19 Q C 1.590 177.525 176.000 -0.110 0.000 0.989 19 Q CA 1.633 57.394 55.803 -0.069 0.000 0.872 19 Q CB -0.948 27.762 28.738 -0.047 0.000 0.909 19 Q HN 0.470 nan 8.270 nan 0.000 0.420 20 I N -0.641 119.862 120.570 -0.110 0.000 2.423 20 I HA -0.187 3.983 4.170 -0.000 0.000 0.254 20 I C 1.409 177.335 176.117 -0.318 0.000 1.151 20 I CA 1.240 62.447 61.300 -0.155 0.000 1.421 20 I CB 0.028 37.969 38.000 -0.098 0.000 1.079 20 I HN 0.284 nan 8.210 nan 0.000 0.431 21 L N -0.770 120.267 121.223 -0.310 0.000 2.567 21 L HA 0.019 4.358 4.340 -0.000 0.000 0.225 21 L C 2.114 178.736 176.870 -0.414 0.000 1.119 21 L CA -0.095 54.462 54.840 -0.471 0.000 0.871 21 L CB -0.290 41.584 42.059 -0.308 0.000 1.036 21 L HN 0.195 nan 8.230 nan 0.000 0.459 22 M N 0.052 119.489 119.600 -0.271 0.000 2.159 22 M HA -0.109 4.370 4.480 -0.000 0.000 0.263 22 M C -0.242 175.927 176.300 -0.218 0.000 1.063 22 M CA 1.904 57.088 55.300 -0.194 0.000 1.110 22 M CB -1.966 30.556 32.600 -0.130 0.000 1.374 22 M HN 0.023 nan 8.290 nan 0.000 0.411 23 P HA -0.062 nan 4.420 nan 0.000 0.217 23 P C 1.304 178.461 177.300 -0.239 0.000 1.150 23 P CA 1.814 64.786 63.100 -0.214 0.000 0.832 23 P CB -0.157 31.430 31.700 -0.187 0.000 0.787 24 A N -0.622 121.890 122.820 -0.514 0.000 1.902 24 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 24 A C 2.170 179.695 177.584 -0.097 0.000 1.181 24 A CA 1.382 53.171 52.037 -0.414 0.000 0.623 24 A CB -1.589 16.738 19.000 -1.121 0.000 0.818 24 A HN 0.110 nan 8.150 nan 0.000 0.443 25 L N -0.721 120.434 121.223 -0.113 0.000 2.056 25 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 25 L C 2.317 179.161 176.870 -0.042 0.000 1.078 25 L CA 1.622 56.461 54.840 -0.002 0.000 0.749 25 L CB -0.729 41.327 42.059 -0.006 0.000 0.901 25 L HN 0.493 nan 8.230 nan 0.000 0.433 26 N N -0.516 118.153 118.700 -0.051 0.000 2.120 26 N HA -0.251 4.489 4.740 -0.000 0.000 0.188 26 N C 1.898 177.399 175.510 -0.015 0.000 1.024 26 N CA 0.919 53.950 53.050 -0.031 0.000 0.852 26 N CB -0.053 38.414 38.487 -0.034 0.000 1.003 26 N HN 0.362 nan 8.380 nan 0.000 0.424 27 Q N 0.919 120.721 119.800 0.002 0.000 2.050 27 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 27 Q C 2.164 178.184 176.000 0.033 0.000 0.980 27 Q CA 1.182 57.005 55.803 0.034 0.000 0.840 27 Q CB -0.086 28.701 28.738 0.081 0.000 0.898 27 Q HN 0.297 nan 8.270 nan 0.000 0.424 28 L N 1.369 122.620 121.223 0.046 0.000 2.042 28 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 28 L C 2.268 179.105 176.870 -0.055 0.000 1.076 28 L CA 2.297 57.142 54.840 0.009 0.000 0.749 28 L CB -0.680 41.385 42.059 0.010 0.000 0.893 28 L HN 0.366 nan 8.230 nan 0.000 0.432 29 E N -0.666 119.481 120.200 -0.088 0.000 2.077 29 E HA -0.304 4.046 4.350 -0.000 0.000 0.193 29 E C 2.113 178.725 176.600 0.019 0.000 0.989 29 E CA 1.489 57.847 56.400 -0.071 0.000 0.800 29 E CB -0.145 29.504 29.700 -0.084 0.000 0.746 29 E HN 0.705 nan 8.360 nan 0.000 0.452 30 E N -0.211 119.988 120.200 -0.002 0.000 2.077 30 E HA -0.189 4.160 4.350 -0.000 0.000 0.193 30 E C 1.930 178.511 176.600 -0.032 0.000 0.989 30 E CA 0.986 57.379 56.400 -0.012 0.000 0.800 30 E CB -0.125 29.569 29.700 -0.010 0.000 0.746 30 E HN 0.328 nan 8.360 nan 0.000 0.452 31 A N 0.565 123.371 122.820 -0.022 0.000 1.933 31 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 31 A C 1.968 179.493 177.584 -0.098 0.000 1.175 31 A CA 1.234 53.239 52.037 -0.053 0.000 0.628 31 A CB -0.811 18.173 19.000 -0.028 0.000 0.814 31 A HN 0.510 nan 8.150 nan 0.000 0.444 32 F N 0.880 120.708 119.950 -0.203 0.000 2.102 32 F HA -0.141 4.385 4.527 -0.001 0.000 0.298 32 F C 2.189 177.854 175.800 -0.224 0.000 1.105 32 F CA 1.937 59.785 58.000 -0.252 0.000 1.239 32 F CB -0.520 38.313 39.000 -0.277 0.000 0.991 32 F HN 0.015 nan 8.300 nan 0.000 0.474 33 V N -0.434 119.304 119.914 -0.294 0.000 2.332 33 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 33 V C 2.708 178.608 176.094 -0.324 0.000 1.055 33 V CA 2.070 64.160 62.300 -0.349 0.000 1.038 33 V CB -1.168 30.581 31.823 -0.123 0.000 0.651 33 V HN 0.536 nan 8.190 nan 0.000 0.450 34 S N -0.275 115.281 115.700 -0.240 0.000 2.355 34 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 34 S C 2.166 176.603 174.600 -0.271 0.000 1.031 34 S CA 1.565 59.647 58.200 -0.198 0.000 0.993 34 S CB -0.351 62.768 63.200 -0.135 0.000 0.859 34 S HN 0.614 nan 8.310 nan 0.000 0.453 35 A N 1.268 123.830 122.820 -0.431 0.000 1.908 35 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 35 A C 2.177 179.445 177.584 -0.527 0.000 1.181 35 A CA 1.546 53.159 52.037 -0.706 0.000 0.627 35 A CB -0.722 17.444 19.000 -1.390 0.000 0.818 35 A HN 0.584 nan 8.150 nan 0.000 0.445 36 Q N -0.986 118.499 119.800 -0.525 0.000 2.291 36 Q HA -0.131 4.209 4.340 -0.000 0.000 0.206 36 Q C 1.982 177.886 176.000 -0.160 0.000 0.976 36 Q CA 1.970 57.569 55.803 -0.339 0.000 0.875 36 Q CB -0.409 28.002 28.738 -0.546 0.000 0.927 36 Q HN 0.799 nan 8.270 nan 0.000 0.450 37 K N 0.869 121.173 120.400 -0.161 0.000 2.358 37 K HA 0.022 4.342 4.320 -0.000 0.000 0.197 37 K C 0.031 176.609 176.600 -0.038 0.000 1.025 37 K CA 0.315 56.553 56.287 -0.082 0.000 1.104 37 K CB 0.267 32.715 32.500 -0.087 0.000 0.855 37 K HN 0.014 nan 8.250 nan 0.000 0.531 38 D N 0.667 121.051 120.400 -0.027 0.000 2.396 38 D HA 0.241 4.881 4.640 -0.000 0.000 0.225 38 D C -2.066 174.294 176.300 0.101 0.000 1.121 38 D CA -2.437 51.584 54.000 0.035 0.000 0.853 38 D CB 1.929 42.755 40.800 0.044 0.000 1.043 38 D HN -0.057 nan 8.370 nan 0.000 0.500 39 P HA -0.134 nan 4.420 nan 0.000 0.218 39 P C 1.076 178.428 177.300 0.088 0.000 1.148 39 P CA 0.853 63.997 63.100 0.073 0.000 0.822 39 P CB 0.379 32.104 31.700 0.042 0.000 0.784 40 E N -1.579 118.674 120.200 0.088 0.000 2.106 40 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 40 E C 1.744 178.403 176.600 0.099 0.000 0.984 40 E CA 0.686 57.130 56.400 0.074 0.000 0.806 40 E CB -0.445 29.293 29.700 0.062 0.000 0.750 40 E HN 0.142 nan 8.360 nan 0.000 0.458 41 F N 1.446 121.403 119.950 0.011 0.000 2.113 41 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 41 F C 2.320 178.157 175.800 0.062 0.000 1.103 41 F CA 1.237 59.246 58.000 0.014 0.000 1.248 41 F CB -0.033 38.965 39.000 -0.002 0.000 0.999 41 F HN -0.011 nan 8.300 nan 0.000 0.475 42 Q N 0.658 120.647 119.800 0.315 0.000 2.124 42 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 42 Q C 2.489 178.543 176.000 0.091 0.000 0.977 42 Q CA 1.505 57.457 55.803 0.248 0.000 0.850 42 Q CB -1.183 27.681 28.738 0.210 0.000 0.901 42 Q HN 0.551 nan 8.270 nan 0.000 0.429 43 A N 0.911 123.759 122.820 0.046 0.000 1.898 43 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 43 A C 2.119 179.682 177.584 -0.035 0.000 1.181 43 A CA 1.400 53.439 52.037 0.003 0.000 0.620 43 A CB -0.438 18.565 19.000 0.005 0.000 0.819 43 A HN 0.381 nan 8.150 nan 0.000 0.442 44 Q N -1.855 117.899 119.800 -0.076 0.000 2.079 44 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 44 Q C 1.976 177.916 176.000 -0.100 0.000 0.974 44 Q CA 1.432 57.163 55.803 -0.121 0.000 0.840 44 Q CB -0.291 28.326 28.738 -0.202 0.000 0.898 44 Q HN 0.686 nan 8.270 nan 0.000 0.430 45 F N 1.268 120.990 119.950 -0.381 0.000 2.102 45 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 45 F C 2.133 177.825 175.800 -0.179 0.000 1.105 45 F CA 1.218 59.004 58.000 -0.357 0.000 1.239 45 F CB -0.760 37.978 39.000 -0.436 0.000 0.991 45 F HN -0.006 nan 8.300 nan 0.000 0.474 46 A N -0.309 122.437 122.820 -0.124 0.000 1.933 46 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 46 A C 1.993 179.505 177.584 -0.119 0.000 1.175 46 A CA 1.925 53.849 52.037 -0.188 0.000 0.628 46 A CB -1.143 17.795 19.000 -0.103 0.000 0.814 46 A HN 0.457 nan 8.150 nan 0.000 0.444 47 D N -0.080 120.278 120.400 -0.071 0.000 2.117 47 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 47 D C 1.833 178.117 176.300 -0.027 0.000 0.987 47 D CA 1.286 55.259 54.000 -0.046 0.000 0.829 47 D CB -0.226 40.548 40.800 -0.042 0.000 0.961 47 D HN 0.422 nan 8.370 nan 0.000 0.460 48 L N -0.189 121.023 121.223 -0.020 0.000 2.056 48 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 48 L C 2.693 179.606 176.870 0.072 0.000 1.078 48 L CA 0.597 55.457 54.840 0.034 0.000 0.749 48 L CB -0.413 41.663 42.059 0.028 0.000 0.901 48 L HN 0.148 nan 8.230 nan 0.000 0.433 49 L N -0.084 121.115 121.223 -0.040 0.000 2.042 49 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 49 L C 2.723 179.565 176.870 -0.046 0.000 1.076 49 L CA 1.524 56.315 54.840 -0.082 0.000 0.749 49 L CB -0.476 41.409 42.059 -0.289 0.000 0.893 49 L HN 0.283 nan 8.230 nan 0.000 0.432 50 K N 0.053 120.420 120.400 -0.055 0.000 2.005 50 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 50 K C 1.745 178.333 176.600 -0.020 0.000 1.044 50 K CA 1.387 57.649 56.287 -0.040 0.000 0.942 50 K CB 0.065 32.538 32.500 -0.046 0.000 0.727 50 K HN 0.259 nan 8.250 nan 0.000 0.439 51 N N -0.642 118.057 118.700 -0.001 0.000 2.422 51 N HA -0.087 4.653 4.740 -0.000 0.000 0.181 51 N C 1.117 176.650 175.510 0.038 0.000 1.080 51 N CA 0.661 53.716 53.050 0.009 0.000 0.893 51 N CB 0.263 38.755 38.487 0.009 0.000 0.973 51 N HN 0.310 nan 8.380 nan 0.000 0.456 52 Y N 0.636 120.886 120.300 -0.084 0.000 2.594 52 Y HA 0.405 4.955 4.550 -0.000 0.000 0.283 52 Y C 2.119 177.936 175.900 -0.139 0.000 1.140 52 Y CA 0.554 58.580 58.100 -0.124 0.000 1.261 52 Y CB -0.254 38.147 38.460 -0.098 0.000 1.358 52 Y HN -0.062 nan 8.280 nan 0.000 0.513 53 A N -0.248 122.534 122.820 -0.063 0.000 2.072 53 A HA 0.346 4.666 4.320 -0.000 0.000 0.216 53 A C 1.767 179.315 177.584 -0.060 0.000 1.156 53 A CA 1.100 53.095 52.037 -0.071 0.000 0.701 53 A CB -1.087 17.961 19.000 0.080 0.000 0.816 53 A HN 1.076 nan 8.150 nan 0.000 0.458 54 G N -0.926 107.838 108.800 -0.059 0.000 2.131 54 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.201 54 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.201 54 G C 0.137 175.023 174.900 -0.024 0.000 1.000 54 G CA 0.012 45.086 45.100 -0.044 0.000 0.680 54 G HN 0.550 nan 8.290 nan 0.000 0.514 55 R N 0.795 121.279 120.500 -0.026 0.000 2.582 55 R HA 0.427 4.767 4.340 -0.000 0.000 0.271 55 R C -1.965 174.318 176.300 -0.029 0.000 1.078 55 R CA -1.082 55.001 56.100 -0.027 0.000 1.127 55 R CB 0.687 30.957 30.300 -0.050 0.000 1.038 55 R HN 0.237 nan 8.270 nan 0.000 0.500 56 P HA 0.043 nan 4.420 nan 0.000 0.277 56 P C -0.470 176.830 177.300 0.001 0.000 1.240 56 P CA -0.316 62.777 63.100 -0.012 0.000 0.798 56 P CB 0.877 32.572 31.700 -0.010 0.000 0.979 57 T N -1.377 113.185 114.554 0.013 0.000 2.899 57 T HA 0.595 4.945 4.350 -0.000 0.000 0.284 57 T C 0.492 175.209 174.700 0.029 0.000 1.004 57 T CA -0.781 61.333 62.100 0.022 0.000 1.043 57 T CB 0.669 69.558 68.868 0.034 0.000 1.013 57 T HN 0.541 nan 8.240 nan 0.000 0.518 58 A N 1.322 124.162 122.820 0.033 0.000 2.386 58 A HA 0.566 4.885 4.320 -0.000 0.000 0.246 58 A C -0.213 177.409 177.584 0.063 0.000 1.089 58 A CA -0.664 51.399 52.037 0.043 0.000 0.790 58 A CB -0.100 18.924 19.000 0.040 0.000 1.042 58 A HN 0.907 nan 8.150 nan 0.000 0.497 59 L N 1.337 122.612 121.223 0.085 0.000 2.353 59 L HA 0.449 4.788 4.340 -0.000 0.000 0.270 59 L C -0.248 176.752 176.870 0.215 0.000 1.003 59 L CA 0.259 55.179 54.840 0.132 0.000 0.862 59 L CB 1.323 43.430 42.059 0.080 0.000 1.221 59 L HN 0.613 nan 8.230 nan 0.000 0.430 60 T N 4.125 118.787 114.554 0.181 0.000 2.771 60 T HA 0.255 4.605 4.350 -0.000 0.000 0.291 60 T C -0.148 174.574 174.700 0.036 0.000 0.954 60 T CA -0.367 61.801 62.100 0.115 0.000 1.045 60 T CB 0.817 69.711 68.868 0.044 0.000 0.917 60 T HN 0.447 nan 8.240 nan 0.000 0.484 61 K N 2.395 122.716 120.400 -0.131 0.000 2.258 61 K HA 0.296 4.616 4.320 -0.000 0.000 0.284 61 K C -0.900 175.528 176.600 -0.288 0.000 1.051 61 K CA -0.592 55.357 56.287 -0.563 0.000 0.923 61 K CB 0.265 32.380 32.500 -0.642 0.000 1.046 61 K HN 0.619 nan 8.250 nan 0.000 0.474 62 C N 4.913 124.052 119.300 -0.269 0.000 2.146 62 C HA 0.240 4.700 4.460 -0.000 0.000 0.338 62 C C 1.470 176.372 174.990 -0.148 0.000 1.074 62 C CA -0.515 58.413 59.018 -0.150 0.000 1.527 62 C CB -0.054 27.625 27.740 -0.102 0.000 1.915 62 C HN 1.031 nan 8.230 nan 0.000 0.453 63 Q N 1.876 121.601 119.800 -0.125 0.000 2.187 63 Q HA -0.108 4.231 4.340 -0.000 0.000 0.199 63 Q C 1.601 177.555 176.000 -0.077 0.000 0.957 63 Q CA 1.766 57.507 55.803 -0.103 0.000 0.857 63 Q CB -0.744 27.943 28.738 -0.085 0.000 0.929 63 Q HN 0.885 nan 8.270 nan 0.000 0.453 64 N N 0.403 119.069 118.700 -0.056 0.000 2.058 64 N HA -0.081 4.659 4.740 -0.000 0.000 0.191 64 N C 1.928 177.375 175.510 -0.104 0.000 1.037 64 N CA 1.537 54.565 53.050 -0.038 0.000 0.848 64 N CB -0.283 38.224 38.487 0.033 0.000 1.021 64 N HN 0.695 nan 8.380 nan 0.000 0.422 65 I N -0.466 120.035 120.570 -0.115 0.000 2.567 65 I HA -0.097 4.073 4.170 -0.000 0.000 0.257 65 I C 1.800 177.819 176.117 -0.164 0.000 1.184 65 I CA 1.210 62.394 61.300 -0.193 0.000 1.451 65 I CB -0.677 37.251 38.000 -0.120 0.000 1.089 65 I HN 0.046 nan 8.210 nan 0.000 0.441 66 T N -1.320 113.162 114.554 -0.121 0.000 3.122 66 T HA 0.586 4.935 4.350 -0.000 0.000 0.250 66 T C 0.931 175.578 174.700 -0.089 0.000 1.067 66 T CA 0.003 62.043 62.100 -0.100 0.000 0.966 66 T CB -0.641 68.174 68.868 -0.088 0.000 1.002 66 T HN 0.458 nan 8.240 nan 0.000 0.542 67 A N 0.699 123.463 122.820 -0.094 0.000 2.565 67 A HA 0.502 4.821 4.320 -0.000 0.000 0.237 67 A C 1.743 179.288 177.584 -0.065 0.000 1.053 67 A CA 0.382 52.376 52.037 -0.072 0.000 0.755 67 A CB -1.077 17.883 19.000 -0.067 0.000 0.980 67 A HN 1.525 nan 8.150 nan 0.000 0.506 68 G N 1.237 110.007 108.800 -0.049 0.000 2.179 68 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.260 68 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.260 68 G C 0.549 175.425 174.900 -0.041 0.000 0.977 68 G CA 1.265 46.340 45.100 -0.042 0.000 0.641 68 G HN 2.375 nan 8.290 nan 0.000 0.533 69 T N -3.560 110.967 114.554 -0.046 0.000 2.888 69 T HA 0.731 5.081 4.350 -0.000 0.000 0.288 69 T C 0.695 175.372 174.700 -0.037 0.000 1.063 69 T CA -0.630 61.444 62.100 -0.043 0.000 1.010 69 T CB 1.683 70.521 68.868 -0.051 0.000 1.214 69 T HN 0.044 nan 8.240 nan 0.000 0.533 70 R N 0.242 120.722 120.500 -0.033 0.000 2.466 70 R HA 0.225 4.565 4.340 -0.000 0.000 0.279 70 R C -0.105 176.179 176.300 -0.026 0.000 0.976 70 R CA -0.174 55.911 56.100 -0.026 0.000 1.081 70 R CB 0.115 30.402 30.300 -0.021 0.000 1.215 70 R HN 0.597 nan 8.270 nan 0.000 0.546 71 T N 1.283 115.816 114.554 -0.035 0.000 2.806 71 T HA 0.216 4.566 4.350 -0.000 0.000 0.290 71 T C 0.097 174.775 174.700 -0.037 0.000 0.966 71 T CA 0.265 62.345 62.100 -0.034 0.000 1.060 71 T CB 1.943 70.784 68.868 -0.044 0.000 0.927 71 T HN -0.098 nan 8.240 nan 0.000 0.485 72 T N 4.120 118.663 114.554 -0.018 0.000 2.772 72 T HA 0.522 4.871 4.350 -0.000 0.000 0.288 72 T C -0.823 173.870 174.700 -0.012 0.000 0.994 72 T CA -0.540 61.543 62.100 -0.028 0.000 0.951 72 T CB 0.670 69.556 68.868 0.030 0.000 0.933 72 T HN 0.296 nan 8.240 nan 0.000 0.447 73 L N 4.617 125.784 121.223 -0.093 0.000 2.341 73 L HA 0.674 5.013 4.340 -0.000 0.000 0.278 73 L C -1.727 175.054 176.870 -0.149 0.000 1.005 73 L CA -0.638 54.170 54.840 -0.053 0.000 0.818 73 L CB 0.891 42.917 42.059 -0.055 0.000 1.259 73 L HN 0.576 nan 8.230 nan 0.000 0.418 74 Y N 4.523 124.818 120.300 -0.008 0.000 2.485 74 Y HA 0.672 5.222 4.550 -0.000 0.000 0.345 74 Y C -0.682 175.222 175.900 0.006 0.000 0.998 74 Y CA -0.657 57.444 58.100 0.001 0.000 1.059 74 Y CB 2.078 40.542 38.460 0.007 0.000 1.234 74 Y HN 0.388 nan 8.280 nan 0.000 0.461 75 L N 3.307 124.630 121.223 0.167 0.000 2.349 75 L HA 0.453 4.793 4.340 -0.000 0.000 0.278 75 L C -0.667 176.270 176.870 0.112 0.000 0.996 75 L CA -1.219 53.684 54.840 0.105 0.000 0.825 75 L CB 1.620 43.711 42.059 0.053 0.000 1.243 75 L HN 0.378 nan 8.230 nan 0.000 0.412 76 K N 3.728 124.186 120.400 0.097 0.000 2.349 76 K HA 0.151 4.471 4.320 -0.000 0.000 0.289 76 K C 0.017 176.658 176.600 0.067 0.000 1.064 76 K CA -0.114 56.224 56.287 0.086 0.000 0.947 76 K CB 0.436 32.988 32.500 0.087 0.000 1.007 76 K HN 0.274 nan 8.250 nan 0.000 0.478 77 R N 4.408 124.945 120.500 0.062 0.000 4.164 77 R HA 0.035 4.375 4.340 -0.000 0.000 0.195 77 R C -0.145 176.185 176.300 0.050 0.000 1.712 77 R CA -0.078 56.051 56.100 0.049 0.000 1.457 77 R CB -0.023 30.302 30.300 0.041 0.000 1.387 77 R HN 0.630 nan 8.270 nan 0.000 0.785 78 E N 0.999 121.235 120.200 0.061 0.000 2.478 78 E HA -0.123 4.227 4.350 -0.000 0.000 0.198 78 E C 1.032 177.673 176.600 0.069 0.000 1.046 78 E CA 0.603 57.050 56.400 0.078 0.000 0.870 78 E CB 0.199 29.967 29.700 0.113 0.000 0.818 78 E HN 0.519 nan 8.360 nan 0.000 0.527 79 D N 0.066 120.498 120.400 0.052 0.000 2.312 79 D HA -0.146 4.493 4.640 -0.000 0.000 0.211 79 D C 1.609 177.923 176.300 0.025 0.000 0.964 79 D CA 0.371 54.395 54.000 0.039 0.000 0.877 79 D CB -0.194 40.623 40.800 0.027 0.000 0.924 79 D HN 0.251 nan 8.370 nan 0.000 0.515 80 L N -0.135 121.104 121.223 0.026 0.000 2.592 80 L HA 0.180 4.519 4.340 -0.000 0.000 0.227 80 L C 0.804 177.686 176.870 0.020 0.000 1.127 80 L CA -0.465 54.385 54.840 0.018 0.000 0.884 80 L CB 0.021 42.090 42.059 0.016 0.000 1.065 80 L HN 0.013 nan 8.230 nan 0.000 0.457 81 L N -0.085 121.154 121.223 0.028 0.000 2.439 81 L HA 0.117 4.457 4.340 -0.000 0.000 0.269 81 L C 0.536 177.423 176.870 0.030 0.000 1.179 81 L CA -0.074 54.786 54.840 0.033 0.000 0.828 81 L CB 0.328 42.414 42.059 0.046 0.000 1.106 81 L HN 0.039 nan 8.230 nan 0.000 0.467 82 H N 3.180 122.199 119.070 -0.085 0.000 3.125 82 H HA 0.363 4.918 4.556 -0.000 0.000 0.310 82 H C 1.023 176.304 175.328 -0.078 0.000 0.980 82 H CA 0.898 56.866 56.048 -0.134 0.000 1.422 82 H CB 0.307 29.895 29.762 -0.290 0.000 1.432 82 H HN 0.764 nan 8.280 nan 0.000 0.577 83 G N 2.517 111.031 108.800 -0.477 0.000 2.254 83 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.225 83 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.225 83 G C 1.241 176.050 174.900 -0.152 0.000 1.003 83 G CA 0.568 45.452 45.100 -0.361 0.000 0.622 83 G HN 1.815 nan 8.290 nan 0.000 0.507 84 G N -0.807 107.941 108.800 -0.087 0.000 2.176 84 G HA2 0.352 4.312 3.960 -0.000 0.000 0.253 84 G HA3 0.352 4.312 3.960 -0.000 0.000 0.253 84 G C 0.597 175.501 174.900 0.006 0.000 0.979 84 G CA 1.192 46.276 45.100 -0.028 0.000 0.641 84 G HN 2.540 nan 8.290 nan 0.000 0.530 85 A N -0.930 121.890 122.820 0.001 0.000 2.606 85 A HA 0.725 5.045 4.320 -0.000 0.000 0.293 85 A C 0.834 178.434 177.584 0.028 0.000 1.082 85 A CA 0.562 52.628 52.037 0.049 0.000 0.685 85 A CB 0.230 19.246 19.000 0.026 0.000 1.284 85 A HN 1.142 nan 8.150 nan 0.000 0.408 86 H N 0.666 119.754 119.070 0.030 0.000 2.489 86 H HA -0.069 4.486 4.556 -0.000 0.000 0.293 86 H C 0.964 176.330 175.328 0.064 0.000 1.066 86 H CA 1.730 57.804 56.048 0.044 0.000 1.305 86 H CB -0.180 29.606 29.762 0.039 0.000 1.386 86 H HN 0.723 nan 8.280 nan 0.000 0.551 87 K N 0.373 120.346 120.400 -0.713 0.000 2.173 87 K HA -0.126 4.193 4.320 -0.000 0.000 0.207 87 K C 2.123 178.671 176.600 -0.087 0.000 1.046 87 K CA 1.890 57.931 56.287 -0.410 0.000 0.929 87 K CB -0.115 32.231 32.500 -0.256 0.000 0.720 87 K HN 0.320 nan 8.250 nan 0.000 0.453 88 T N 1.551 116.081 114.554 -0.041 0.000 2.737 88 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 88 T C 1.496 176.270 174.700 0.124 0.000 1.040 88 T CA 1.339 63.470 62.100 0.053 0.000 1.142 88 T CB -0.272 68.632 68.868 0.060 0.000 0.861 88 T HN 0.263 nan 8.240 nan 0.000 0.456 89 N N 1.782 120.559 118.700 0.129 0.000 2.018 89 N HA -0.175 4.564 4.740 -0.000 0.000 0.196 89 N C 2.104 177.800 175.510 0.310 0.000 1.043 89 N CA 1.939 55.110 53.050 0.201 0.000 0.856 89 N CB -0.538 38.064 38.487 0.191 0.000 1.042 89 N HN 0.670 nan 8.380 nan 0.000 0.423 90 Q N 1.005 120.969 119.800 0.274 0.000 2.245 90 Q HA -0.009 4.331 4.340 -0.000 0.000 0.201 90 Q C 1.927 178.063 176.000 0.226 0.000 0.955 90 Q CA 1.186 57.187 55.803 0.330 0.000 0.870 90 Q CB -0.530 28.399 28.738 0.318 0.000 0.945 90 Q HN 0.305 nan 8.270 nan 0.000 0.461 91 V N -1.399 118.614 119.914 0.165 0.000 2.515 91 V HA -0.126 3.994 4.120 -0.000 0.000 0.250 91 V C 2.114 178.247 176.094 0.064 0.000 1.058 91 V CA 1.290 63.664 62.300 0.123 0.000 1.064 91 V CB -0.746 31.123 31.823 0.078 0.000 0.675 91 V HN 0.365 nan 8.190 nan 0.000 0.461 92 L N 1.243 122.512 121.223 0.077 0.000 2.056 92 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 92 L C 2.872 179.595 176.870 -0.244 0.000 1.078 92 L CA 1.724 56.577 54.840 0.021 0.000 0.749 92 L CB -1.178 40.998 42.059 0.195 0.000 0.901 92 L HN 0.482 nan 8.230 nan 0.000 0.433 93 G N -1.123 107.348 108.800 -0.549 0.000 2.418 93 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 93 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 93 G C 1.502 176.096 174.900 -0.509 0.000 1.158 93 G CA 0.253 44.446 45.100 -1.511 0.000 0.771 93 G HN 0.346 nan 8.290 nan 0.000 0.545 94 Q N 0.038 119.836 119.800 -0.002 0.000 2.167 94 Q HA 0.010 4.350 4.340 -0.000 0.000 0.202 94 Q C 3.002 179.035 176.000 0.055 0.000 0.970 94 Q CA 1.015 56.936 55.803 0.196 0.000 0.855 94 Q CB -0.198 28.727 28.738 0.311 0.000 0.911 94 Q HN 0.491 nan 8.270 nan 0.000 0.438 95 A N 0.800 123.625 122.820 0.008 0.000 1.930 95 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 95 A C 2.026 179.586 177.584 -0.041 0.000 1.175 95 A CA 0.931 52.967 52.037 -0.002 0.000 0.627 95 A CB -0.519 18.464 19.000 -0.027 0.000 0.815 95 A HN 0.271 nan 8.150 nan 0.000 0.443 96 L N -0.742 120.420 121.223 -0.102 0.000 2.093 96 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 96 L C 2.526 179.478 176.870 0.136 0.000 1.085 96 L CA 0.776 55.570 54.840 -0.077 0.000 0.755 96 L CB -0.468 41.367 42.059 -0.375 0.000 0.904 96 L HN 0.372 nan 8.230 nan 0.000 0.435 97 L N -0.374 120.947 121.223 0.164 0.000 2.046 97 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 97 L C 2.898 179.742 176.870 -0.043 0.000 1.077 97 L CA 1.189 56.090 54.840 0.102 0.000 0.747 97 L CB -0.670 41.416 42.059 0.046 0.000 0.896 97 L HN 0.259 nan 8.230 nan 0.000 0.432 98 A N 0.302 123.043 122.820 -0.132 0.000 1.908 98 A HA -0.239 4.080 4.320 -0.000 0.000 0.218 98 A C 2.282 179.875 177.584 0.014 0.000 1.181 98 A CA 1.824 53.808 52.037 -0.089 0.000 0.627 98 A CB -0.356 18.648 19.000 0.008 0.000 0.818 98 A HN 0.359 nan 8.150 nan 0.000 0.445 99 K N -0.939 119.474 120.400 0.021 0.000 2.148 99 K HA -0.096 4.223 4.320 -0.000 0.000 0.204 99 K C 2.296 178.921 176.600 0.042 0.000 1.050 99 K CA 1.149 57.454 56.287 0.029 0.000 0.942 99 K CB -0.147 32.359 32.500 0.010 0.000 0.724 99 K HN 0.468 nan 8.250 nan 0.000 0.446 100 R N 1.106 121.645 120.500 0.064 0.000 2.096 100 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 100 R C 1.837 178.161 176.300 0.039 0.000 1.127 100 R CA 1.202 57.344 56.100 0.070 0.000 0.968 100 R CB 0.006 30.364 30.300 0.097 0.000 0.861 100 R HN 0.147 nan 8.270 nan 0.000 0.440 101 M N -0.542 119.079 119.600 0.035 0.000 2.618 101 M HA 0.134 4.614 4.480 -0.000 0.000 0.240 101 M C 0.792 177.122 176.300 0.050 0.000 1.123 101 M CA 0.830 56.156 55.300 0.042 0.000 1.060 101 M CB 0.875 33.510 32.600 0.059 0.000 1.535 101 M HN 0.489 nan 8.290 nan 0.000 0.507 102 G N 1.781 110.607 108.800 0.044 0.000 2.147 102 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.244 102 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.244 102 G C -0.187 174.744 174.900 0.051 0.000 1.005 102 G CA -0.008 45.116 45.100 0.040 0.000 0.713 102 G HN 0.451 nan 8.290 nan 0.000 0.515 103 K N 0.116 120.558 120.400 0.070 0.000 2.110 103 K HA 0.594 4.913 4.320 -0.000 0.000 0.263 103 K C 1.099 177.746 176.600 0.077 0.000 0.975 103 K CA 0.013 56.356 56.287 0.093 0.000 0.895 103 K CB 1.488 34.082 32.500 0.157 0.000 1.060 103 K HN 0.364 nan 8.250 nan 0.000 0.448 104 S N 0.613 116.356 115.700 0.072 0.000 2.629 104 S HA 0.130 4.599 4.470 -0.000 0.000 0.236 104 S C -0.174 174.463 174.600 0.061 0.000 1.010 104 S CA -0.543 57.689 58.200 0.054 0.000 0.981 104 S CB 0.158 63.379 63.200 0.035 0.000 0.919 104 S HN 0.583 nan 8.310 nan 0.000 0.514 105 E N 1.047 121.302 120.200 0.091 0.000 2.256 105 E HA 0.562 4.912 4.350 -0.000 0.000 0.267 105 E C -1.272 175.401 176.600 0.122 0.000 0.892 105 E CA -0.924 55.532 56.400 0.093 0.000 0.775 105 E CB 1.685 31.444 29.700 0.099 0.000 1.207 105 E HN 0.163 nan 8.360 nan 0.000 0.420 106 I N 2.910 123.532 120.570 0.087 0.000 2.509 106 I HA 0.436 4.606 4.170 -0.000 0.000 0.293 106 I C -0.376 175.773 176.117 0.053 0.000 1.020 106 I CA -0.644 60.702 61.300 0.077 0.000 1.088 106 I CB 1.537 39.567 38.000 0.049 0.000 1.267 106 I HN 0.505 nan 8.210 nan 0.000 0.430 107 I N 4.695 125.295 120.570 0.050 0.000 2.433 107 I HA 0.732 4.901 4.170 -0.000 0.000 0.292 107 I C -0.043 176.159 176.117 0.141 0.000 1.001 107 I CA -0.414 60.958 61.300 0.118 0.000 1.119 107 I CB 2.075 40.184 38.000 0.180 0.000 1.289 107 I HN 0.676 nan 8.210 nan 0.000 0.438 108 A N 5.400 128.318 122.820 0.163 0.000 2.556 108 A HA 0.816 5.135 4.320 -0.000 0.000 0.294 108 A C -1.263 176.484 177.584 0.270 0.000 1.091 108 A CA -0.565 51.573 52.037 0.168 0.000 0.704 108 A CB 1.989 20.979 19.000 -0.017 0.000 1.300 108 A HN 0.637 nan 8.150 nan 0.000 0.406 109 E N 0.414 120.802 120.200 0.313 0.000 2.277 109 E HA 0.794 5.144 4.350 -0.000 0.000 0.266 109 E C -1.207 175.530 176.600 0.228 0.000 0.901 109 E CA -0.629 55.935 56.400 0.274 0.000 0.782 109 E CB 2.012 31.874 29.700 0.270 0.000 1.228 109 E HN 0.659 nan 8.360 nan 0.000 0.424 110 T N 0.488 115.132 114.554 0.151 0.000 3.047 110 T HA 0.561 4.911 4.350 -0.000 0.000 0.340 110 T C -0.062 174.682 174.700 0.073 0.000 1.421 110 T CA 0.066 62.236 62.100 0.116 0.000 1.090 110 T CB 1.164 70.086 68.868 0.090 0.000 1.292 110 T HN 0.521 nan 8.240 nan 0.000 0.480 111 G N 1.424 110.258 108.800 0.058 0.000 2.765 111 G HA2 0.430 4.390 3.960 -0.000 0.000 0.218 111 G HA3 0.430 4.390 3.960 -0.000 0.000 0.218 111 G C 1.640 176.561 174.900 0.034 0.000 1.271 111 G CA 0.668 45.792 45.100 0.041 0.000 0.865 111 G HN 0.964 nan 8.290 nan 0.000 0.604 112 A N -0.426 122.414 122.820 0.034 0.000 2.121 112 A HA 0.395 4.714 4.320 -0.000 0.000 0.218 112 A C 2.108 179.713 177.584 0.034 0.000 1.154 112 A CA 1.807 53.862 52.037 0.031 0.000 0.679 112 A CB -0.579 18.438 19.000 0.029 0.000 0.795 112 A HN 1.850 nan 8.150 nan 0.000 0.458 113 G N -1.570 107.251 108.800 0.036 0.000 2.213 113 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.226 113 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.226 113 G C 1.021 175.931 174.900 0.016 0.000 0.992 113 G CA 1.046 46.161 45.100 0.026 0.000 0.632 113 G HN 0.579 nan 8.290 nan 0.000 0.511 114 Q N 0.589 120.405 119.800 0.027 0.000 2.050 114 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 114 Q C 2.003 178.009 176.000 0.010 0.000 0.980 114 Q CA 2.754 58.565 55.803 0.013 0.000 0.840 114 Q CB -0.609 28.142 28.738 0.020 0.000 0.898 114 Q HN 0.791 nan 8.270 nan 0.000 0.424 115 H N -0.953 118.086 119.070 -0.052 0.000 2.423 115 H HA 0.064 4.619 4.556 -0.000 0.000 0.297 115 H C 1.654 176.952 175.328 -0.050 0.000 1.075 115 H CA 1.837 57.845 56.048 -0.066 0.000 1.342 115 H CB -0.474 29.243 29.762 -0.075 0.000 1.395 115 H HN 0.371 nan 8.280 nan 0.000 0.530 116 G N -0.205 108.513 108.800 -0.135 0.000 2.418 116 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 116 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 116 G C 1.812 176.615 174.900 -0.162 0.000 1.158 116 G CA 1.072 46.072 45.100 -0.166 0.000 0.771 116 G HN 0.378 nan 8.290 nan 0.000 0.545 117 V N 1.507 121.356 119.914 -0.109 0.000 2.358 117 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 117 V C 3.313 179.340 176.094 -0.111 0.000 1.047 117 V CA 1.962 64.206 62.300 -0.092 0.000 1.035 117 V CB -0.803 30.981 31.823 -0.065 0.000 0.658 117 V HN 0.471 nan 8.190 nan 0.000 0.452 118 A N -0.241 122.498 122.820 -0.134 0.000 1.902 118 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 118 A C 2.487 179.993 177.584 -0.130 0.000 1.181 118 A CA 2.260 54.229 52.037 -0.113 0.000 0.623 118 A CB -0.710 18.237 19.000 -0.088 0.000 0.818 118 A HN 0.513 nan 8.150 nan 0.000 0.443 119 S N -0.015 115.525 115.700 -0.266 0.000 2.368 119 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 119 S C 2.294 176.822 174.600 -0.120 0.000 1.030 119 S CA 1.181 59.243 58.200 -0.231 0.000 0.999 119 S CB -0.476 62.503 63.200 -0.368 0.000 0.844 119 S HN 0.799 nan 8.310 nan 0.000 0.459 120 A N 2.007 124.758 122.820 -0.115 0.000 1.902 120 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 120 A C 2.212 179.776 177.584 -0.033 0.000 1.181 120 A CA 1.673 53.666 52.037 -0.072 0.000 0.623 120 A CB -0.786 18.168 19.000 -0.078 0.000 0.818 120 A HN 0.530 nan 8.150 nan 0.000 0.443 121 L N -1.677 119.540 121.223 -0.010 0.000 2.056 121 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 121 L C 2.427 179.345 176.870 0.080 0.000 1.078 121 L CA 2.177 57.059 54.840 0.070 0.000 0.749 121 L CB -1.326 40.803 42.059 0.117 0.000 0.901 121 L HN 0.177 nan 8.230 nan 0.000 0.433 122 A N -0.081 122.767 122.820 0.047 0.000 1.902 122 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 122 A C 2.430 179.991 177.584 -0.038 0.000 1.181 122 A CA 1.962 54.003 52.037 0.007 0.000 0.623 122 A CB -1.025 17.983 19.000 0.013 0.000 0.818 122 A HN 0.560 nan 8.150 nan 0.000 0.443 123 S N -0.160 115.523 115.700 -0.028 0.000 2.383 123 S HA -0.000 4.470 4.470 -0.000 0.000 0.227 123 S C 2.287 176.866 174.600 -0.035 0.000 1.026 123 S CA 1.091 59.274 58.200 -0.029 0.000 0.981 123 S CB -0.407 62.778 63.200 -0.026 0.000 0.818 123 S HN 0.784 nan 8.310 nan 0.000 0.472 124 A N 1.370 124.172 122.820 -0.028 0.000 1.898 124 A HA -0.016 4.303 4.320 -0.000 0.000 0.216 124 A C 2.121 179.677 177.584 -0.047 0.000 1.181 124 A CA 1.301 53.322 52.037 -0.026 0.000 0.620 124 A CB -0.702 18.294 19.000 -0.006 0.000 0.819 124 A HN 0.421 nan 8.150 nan 0.000 0.442 125 L N -0.441 120.735 121.223 -0.078 0.000 2.046 125 L HA -0.011 4.328 4.340 -0.000 0.000 0.208 125 L C 1.736 178.513 176.870 -0.156 0.000 1.077 125 L CA 1.748 56.485 54.840 -0.170 0.000 0.747 125 L CB -0.286 41.533 42.059 -0.401 0.000 0.896 125 L HN 0.361 nan 8.230 nan 0.000 0.432 126 L N -0.228 120.918 121.223 -0.128 0.000 2.629 126 L HA 0.316 4.655 4.340 -0.000 0.000 0.230 126 L C 1.140 177.974 176.870 -0.060 0.000 1.151 126 L CA 0.303 55.082 54.840 -0.101 0.000 0.924 126 L CB -0.765 41.235 42.059 -0.099 0.000 1.137 126 L HN 0.495 nan 8.230 nan 0.000 0.457 127 G N 1.273 110.043 108.800 -0.050 0.000 2.295 127 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.287 127 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.287 127 G C -0.169 174.721 174.900 -0.016 0.000 1.055 127 G CA 0.062 45.143 45.100 -0.031 0.000 0.922 127 G HN 0.279 nan 8.290 nan 0.000 0.503 128 L N -0.809 120.406 121.223 -0.014 0.000 2.334 128 L HA 0.506 4.846 4.340 -0.000 0.000 0.276 128 L C 0.683 177.554 176.870 0.002 0.000 1.014 128 L CA -1.044 53.799 54.840 0.004 0.000 0.815 128 L CB 1.636 43.703 42.059 0.013 0.000 1.268 128 L HN 0.001 nan 8.230 nan 0.000 0.428 129 K N 1.801 122.208 120.400 0.013 0.000 2.310 129 K HA 0.234 4.553 4.320 -0.000 0.000 0.290 129 K C -0.799 175.805 176.600 0.006 0.000 1.077 129 K CA -0.273 56.018 56.287 0.007 0.000 0.922 129 K CB 0.946 33.455 32.500 0.015 0.000 1.057 129 K HN 0.477 nan 8.250 nan 0.000 0.479 130 C N 5.012 124.304 119.300 -0.014 0.000 2.295 130 C HA 0.446 4.906 4.460 -0.000 0.000 0.331 130 C C -0.222 174.738 174.990 -0.050 0.000 1.280 130 C CA -0.714 58.288 59.018 -0.026 0.000 1.746 130 C CB -0.300 27.416 27.740 -0.041 0.000 2.328 130 C HN 0.941 nan 8.230 nan 0.000 0.521 131 R N 5.912 126.376 120.500 -0.061 0.000 2.480 131 R HA 0.804 5.144 4.340 -0.000 0.000 0.306 131 R C -1.666 174.522 176.300 -0.187 0.000 0.958 131 R CA -0.648 55.372 56.100 -0.134 0.000 0.861 131 R CB 0.850 31.072 30.300 -0.131 0.000 1.171 131 R HN 0.688 nan 8.270 nan 0.000 0.445 132 I N 3.295 123.720 120.570 -0.243 0.000 2.465 132 I HA 0.335 4.505 4.170 -0.000 0.000 0.291 132 I C -0.956 174.988 176.117 -0.289 0.000 1.014 132 I CA -1.286 59.900 61.300 -0.191 0.000 1.093 132 I CB 1.668 39.608 38.000 -0.100 0.000 1.267 132 I HN 0.548 nan 8.210 nan 0.000 0.431 133 Y N 6.142 126.468 120.300 0.044 0.000 2.320 133 Y HA 0.635 5.184 4.550 -0.000 0.000 0.334 133 Y C 0.106 176.025 175.900 0.031 0.000 1.055 133 Y CA -0.475 57.649 58.100 0.040 0.000 1.143 133 Y CB 1.661 40.151 38.460 0.050 0.000 1.193 133 Y HN 0.455 nan 8.280 nan 0.000 0.477 134 M N 2.015 121.706 119.600 0.152 0.000 2.371 134 M HA 0.599 5.078 4.480 -0.000 0.000 0.287 134 M C -0.344 175.976 176.300 0.034 0.000 1.149 134 M CA -0.653 54.694 55.300 0.078 0.000 0.929 134 M CB 1.672 34.294 32.600 0.037 0.000 1.683 134 M HN 0.787 nan 8.290 nan 0.000 0.470 135 G N 1.939 110.747 108.800 0.013 0.000 2.380 135 G HA2 0.383 4.343 3.960 -0.000 0.000 0.242 135 G HA3 0.383 4.343 3.960 -0.000 0.000 0.242 135 G C 0.785 175.630 174.900 -0.092 0.000 1.298 135 G CA 0.246 45.323 45.100 -0.037 0.000 0.878 135 G HN 1.070 nan 8.290 nan 0.000 0.542 136 A N 2.562 125.253 122.820 -0.215 0.000 1.986 136 A HA -0.034 4.286 4.320 -0.000 0.000 0.220 136 A C 2.625 180.146 177.584 -0.105 0.000 1.171 136 A CA 2.719 54.597 52.037 -0.265 0.000 0.640 136 A CB -0.703 17.962 19.000 -0.558 0.000 0.811 136 A HN 1.071 nan 8.150 nan 0.000 0.451 137 K N -0.137 120.223 120.400 -0.067 0.000 2.148 137 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 137 K C 1.457 178.051 176.600 -0.011 0.000 1.050 137 K CA 1.928 58.202 56.287 -0.023 0.000 0.942 137 K CB -0.969 31.526 32.500 -0.009 0.000 0.724 137 K HN 0.701 nan 8.250 nan 0.000 0.446 138 D N -0.466 119.925 120.400 -0.014 0.000 2.271 138 D HA 0.011 4.651 4.640 -0.000 0.000 0.206 138 D C 1.826 178.128 176.300 0.002 0.000 0.967 138 D CA 0.759 54.760 54.000 0.002 0.000 0.867 138 D CB 0.303 41.109 40.800 0.009 0.000 0.960 138 D HN 0.155 nan 8.370 nan 0.000 0.509 139 V N 1.143 121.050 119.914 -0.012 0.000 2.295 139 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 139 V C 2.688 178.785 176.094 0.004 0.000 1.049 139 V CA 2.505 64.803 62.300 -0.004 0.000 1.024 139 V CB -1.026 30.785 31.823 -0.019 0.000 0.648 139 V HN 0.424 nan 8.190 nan 0.000 0.447 140 E N 0.027 120.226 120.200 -0.001 0.000 2.358 140 E HA -0.085 4.264 4.350 -0.000 0.000 0.195 140 E C 2.167 178.768 176.600 0.002 0.000 1.010 140 E CA 1.227 57.629 56.400 0.002 0.000 0.856 140 E CB -0.667 29.035 29.700 0.004 0.000 0.795 140 E HN 0.720 nan 8.360 nan 0.000 0.504 141 R N 0.069 120.572 120.500 0.006 0.000 2.312 141 R HA 0.189 4.529 4.340 -0.000 0.000 0.205 141 R C 1.454 177.766 176.300 0.019 0.000 0.904 141 R CA 0.698 56.805 56.100 0.011 0.000 1.052 141 R CB -0.040 30.271 30.300 0.018 0.000 1.014 141 R HN 0.345 nan 8.270 nan 0.000 0.503 142 Q N -0.615 119.197 119.800 0.021 0.000 2.333 142 Q HA 0.199 4.539 4.340 -0.000 0.000 0.365 142 Q C 0.485 176.508 176.000 0.037 0.000 0.882 142 Q CA 0.110 55.933 55.803 0.033 0.000 1.124 142 Q CB 0.729 29.487 28.738 0.034 0.000 1.345 142 Q HN 0.365 nan 8.270 nan 0.000 0.409 143 S N 1.869 117.584 115.700 0.026 0.000 2.380 143 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 143 S C -0.778 173.863 174.600 0.068 0.000 1.043 143 S CA 1.605 59.823 58.200 0.030 0.000 1.038 143 S CB -0.218 62.977 63.200 -0.009 0.000 0.872 143 S HN 0.256 nan 8.310 nan 0.000 0.456 144 P HA -0.046 nan 4.420 nan 0.000 0.214 144 P C 0.914 178.292 177.300 0.130 0.000 1.163 144 P CA 1.413 64.579 63.100 0.110 0.000 0.883 144 P CB -0.216 31.546 31.700 0.102 0.000 0.788 145 N N -0.965 117.787 118.700 0.087 0.000 2.223 145 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 145 N C 1.509 177.054 175.510 0.059 0.000 1.016 145 N CA 0.608 53.695 53.050 0.061 0.000 0.863 145 N CB -0.368 38.143 38.487 0.040 0.000 0.983 145 N HN -0.081 nan 8.380 nan 0.000 0.429 146 V N 0.618 120.578 119.914 0.077 0.000 2.343 146 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 146 V C 1.787 177.951 176.094 0.116 0.000 1.051 146 V CA 1.404 63.749 62.300 0.074 0.000 1.036 146 V CB -0.602 31.266 31.823 0.076 0.000 0.654 146 V HN 0.287 nan 8.190 nan 0.000 0.451 147 F N 1.123 121.070 119.950 -0.004 0.000 2.186 147 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 147 F C 2.509 178.308 175.800 -0.003 0.000 1.090 147 F CA 1.383 59.381 58.000 -0.003 0.000 1.307 147 F CB -0.294 38.707 39.000 0.001 0.000 1.019 147 F HN -0.017 nan 8.300 nan 0.000 0.489 148 R N -0.473 120.027 120.500 0.000 0.000 2.081 148 R HA -0.176 4.163 4.340 -0.000 0.000 0.235 148 R C 2.288 178.512 176.300 -0.126 0.000 1.131 148 R CA 1.938 57.985 56.100 -0.087 0.000 0.960 148 R CB -0.492 29.801 30.300 -0.012 0.000 0.856 148 R HN 0.336 nan 8.270 nan 0.000 0.436 149 M N -0.109 119.442 119.600 -0.082 0.000 2.080 149 M HA -0.184 4.296 4.480 -0.000 0.000 0.260 149 M C 2.268 178.501 176.300 -0.113 0.000 1.068 149 M CA 1.799 57.048 55.300 -0.085 0.000 1.109 149 M CB -0.234 32.330 32.600 -0.060 0.000 1.342 149 M HN 0.067 nan 8.290 nan 0.000 0.405 150 R N 0.153 120.571 120.500 -0.136 0.000 2.092 150 R HA -0.025 4.315 4.340 -0.000 0.000 0.231 150 R C 2.107 178.273 176.300 -0.224 0.000 1.119 150 R CA 1.020 57.029 56.100 -0.151 0.000 0.970 150 R CB -0.415 29.817 30.300 -0.112 0.000 0.864 150 R HN 0.356 nan 8.270 nan 0.000 0.440 151 L N 0.190 121.194 121.223 -0.364 0.000 2.127 151 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 151 L C 1.958 178.722 176.870 -0.177 0.000 1.089 151 L CA 1.245 55.874 54.840 -0.350 0.000 0.757 151 L CB -0.128 41.672 42.059 -0.431 0.000 0.899 151 L HN 0.261 nan 8.230 nan 0.000 0.434 152 M N -0.986 118.533 119.600 -0.136 0.000 2.568 152 M HA 0.152 4.632 4.480 -0.000 0.000 0.226 152 M C 1.222 177.483 176.300 -0.065 0.000 1.148 152 M CA 0.605 55.859 55.300 -0.077 0.000 1.007 152 M CB 0.282 32.850 32.600 -0.053 0.000 1.651 152 M HN 0.368 nan 8.290 nan 0.000 0.488 153 G N 0.739 109.492 108.800 -0.078 0.000 2.159 153 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.256 153 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.256 153 G C 0.141 175.008 174.900 -0.055 0.000 0.977 153 G CA 0.123 45.188 45.100 -0.059 0.000 0.652 153 G HN 0.677 nan 8.290 nan 0.000 0.531 154 A N -0.122 122.659 122.820 -0.066 0.000 2.316 154 A HA 0.684 5.003 4.320 -0.000 0.000 0.284 154 A C 0.372 177.916 177.584 -0.067 0.000 1.115 154 A CA 0.398 52.395 52.037 -0.066 0.000 0.812 154 A CB 0.631 19.586 19.000 -0.075 0.000 1.064 154 A HN 0.706 nan 8.150 nan 0.000 0.489 155 E N 1.879 122.036 120.200 -0.073 0.000 2.167 155 E HA 0.465 4.815 4.350 -0.000 0.000 0.284 155 E C -1.350 175.185 176.600 -0.109 0.000 1.016 155 E CA -0.443 55.911 56.400 -0.077 0.000 0.817 155 E CB 0.904 30.559 29.700 -0.075 0.000 1.080 155 E HN 0.351 nan 8.360 nan 0.000 0.397 156 V N 6.885 126.750 119.914 -0.082 0.000 2.394 156 V HA 0.329 4.449 4.120 -0.000 0.000 0.282 156 V C 0.064 176.109 176.094 -0.081 0.000 1.031 156 V CA -0.515 61.733 62.300 -0.086 0.000 0.881 156 V CB 1.098 32.899 31.823 -0.038 0.000 0.982 156 V HN 0.648 nan 8.190 nan 0.000 0.451 157 I N 7.221 127.713 120.570 -0.131 0.000 2.382 157 I HA 0.375 4.545 4.170 -0.000 0.000 0.285 157 I C -2.533 173.619 176.117 0.058 0.000 1.007 157 I CA -2.019 59.246 61.300 -0.058 0.000 1.142 157 I CB 2.106 39.998 38.000 -0.180 0.000 1.289 157 I HN 0.406 nan 8.210 nan 0.000 0.453 158 P HA 0.111 nan 4.420 nan 0.000 0.271 158 P C -0.792 176.533 177.300 0.041 0.000 1.216 158 P CA -0.149 62.958 63.100 0.011 0.000 0.776 158 P CB 0.865 32.553 31.700 -0.021 0.000 0.881 159 V N 3.808 123.682 119.914 -0.067 0.000 2.378 159 V HA 0.176 4.296 4.120 -0.000 0.000 0.288 159 V C 0.353 176.366 176.094 -0.134 0.000 1.016 159 V CA -0.161 62.146 62.300 0.011 0.000 0.840 159 V CB 0.902 32.760 31.823 0.058 0.000 0.994 159 V HN 0.601 nan 8.190 nan 0.000 0.431 160 H N 0.832 119.930 119.070 0.047 0.000 2.622 160 H HA 0.158 4.713 4.556 -0.000 0.000 0.269 160 H C 1.402 176.744 175.328 0.022 0.000 0.977 160 H CA 0.386 56.453 56.048 0.032 0.000 1.179 160 H CB 0.274 30.053 29.762 0.029 0.000 1.458 160 H HN 0.656 nan 8.280 nan 0.000 0.531 161 S N 0.403 116.178 115.700 0.124 0.000 2.572 161 S HA 0.416 4.886 4.470 -0.000 0.000 0.279 161 S C 1.373 175.997 174.600 0.041 0.000 1.341 161 S CA -0.110 58.132 58.200 0.071 0.000 1.043 161 S CB 1.036 64.267 63.200 0.051 0.000 0.887 161 S HN 0.691 nan 8.310 nan 0.000 0.516 162 G N 2.190 111.006 108.800 0.027 0.000 2.574 162 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.286 162 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.286 162 G C 0.851 175.755 174.900 0.007 0.000 1.212 162 G CA 0.743 45.848 45.100 0.008 0.000 0.979 162 G HN 2.071 nan 8.290 nan 0.000 0.557 163 S N 0.408 116.104 115.700 -0.007 0.000 2.603 163 S HA 0.458 4.927 4.470 -0.000 0.000 0.220 163 S C 1.663 176.262 174.600 -0.003 0.000 0.967 163 S CA 1.370 59.566 58.200 -0.007 0.000 0.920 163 S CB -0.127 63.061 63.200 -0.020 0.000 0.773 163 S HN 2.621 nan 8.310 nan 0.000 0.529 164 A N 0.595 123.415 122.820 -0.000 0.000 2.739 164 A HA -0.114 4.206 4.320 -0.000 0.000 0.296 164 A C 0.776 178.349 177.584 -0.018 0.000 1.488 164 A CA 0.990 53.018 52.037 -0.015 0.000 0.746 164 A CB -2.578 16.407 19.000 -0.026 0.000 1.047 164 A HN 1.218 nan 8.150 nan 0.000 0.477 165 T N -4.488 110.062 114.554 -0.008 0.000 2.633 165 T HA 0.665 5.014 4.350 -0.000 0.000 0.262 165 T C 1.083 175.786 174.700 0.006 0.000 0.920 165 T CA -0.083 62.015 62.100 -0.002 0.000 1.062 165 T CB 0.225 69.090 68.868 -0.005 0.000 1.390 165 T HN 1.154 nan 8.240 nan 0.000 0.549 166 L N 1.738 122.967 121.223 0.009 0.000 1.971 166 L HA -0.067 4.272 4.340 -0.000 0.000 0.215 166 L C 2.784 179.652 176.870 -0.004 0.000 1.072 166 L CA 2.711 57.561 54.840 0.017 0.000 0.758 166 L CB -1.118 40.963 42.059 0.037 0.000 0.889 166 L HN 0.920 nan 8.230 nan 0.000 0.433 167 K N -1.410 118.979 120.400 -0.020 0.000 2.113 167 K HA -0.219 4.100 4.320 -0.000 0.000 0.208 167 K C 1.624 178.249 176.600 0.043 0.000 1.047 167 K CA 1.957 58.245 56.287 0.001 0.000 0.928 167 K CB -0.832 31.678 32.500 0.016 0.000 0.716 167 K HN 0.435 nan 8.250 nan 0.000 0.446 168 D N 1.150 121.564 120.400 0.022 0.000 2.178 168 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 168 D C 2.020 178.331 176.300 0.019 0.000 0.974 168 D CA 1.450 55.465 54.000 0.025 0.000 0.841 168 D CB -0.008 40.800 40.800 0.013 0.000 0.953 168 D HN 0.486 nan 8.370 nan 0.000 0.478 169 A N 0.611 123.446 122.820 0.026 0.000 1.929 169 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 169 A C 2.506 180.110 177.584 0.033 0.000 1.176 169 A CA 0.652 52.719 52.037 0.050 0.000 0.628 169 A CB -0.751 18.305 19.000 0.093 0.000 0.816 169 A HN 0.284 nan 8.150 nan 0.000 0.444 170 C N 0.290 119.598 119.300 0.013 0.000 2.413 170 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 170 C C 2.653 177.671 174.990 0.047 0.000 1.265 170 C CA 1.163 60.193 59.018 0.019 0.000 1.752 170 C CB -1.340 26.240 27.740 -0.267 0.000 1.998 170 C HN 0.641 nan 8.230 nan 0.000 0.489 171 N N 0.842 119.561 118.700 0.031 0.000 2.135 171 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 171 N C 1.706 177.165 175.510 -0.084 0.000 1.027 171 N CA 1.152 54.217 53.050 0.025 0.000 0.849 171 N CB -0.618 37.911 38.487 0.070 0.000 1.002 171 N HN 0.520 nan 8.380 nan 0.000 0.425 172 E N 1.322 121.428 120.200 -0.156 0.000 2.153 172 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 172 E C 1.744 177.989 176.600 -0.592 0.000 0.988 172 E CA 1.104 57.290 56.400 -0.358 0.000 0.811 172 E CB -0.270 29.179 29.700 -0.419 0.000 0.746 172 E HN 0.336 nan 8.360 nan 0.000 0.466 173 A N 0.185 122.739 122.820 -0.443 0.000 1.898 173 A HA -0.105 4.214 4.320 -0.000 0.000 0.216 173 A C 2.269 179.647 177.584 -0.343 0.000 1.181 173 A CA 1.287 53.118 52.037 -0.342 0.000 0.620 173 A CB -0.661 18.268 19.000 -0.118 0.000 0.819 173 A HN 0.319 nan 8.150 nan 0.000 0.442 174 L N -1.042 119.991 121.223 -0.317 0.000 2.017 174 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 174 L C 2.854 179.702 176.870 -0.036 0.000 1.073 174 L CA 1.605 56.342 54.840 -0.171 0.000 0.745 174 L CB -0.532 41.475 42.059 -0.087 0.000 0.894 174 L HN 0.344 nan 8.230 nan 0.000 0.432 175 R N -0.182 120.274 120.500 -0.074 0.000 2.103 175 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 175 R C 2.084 178.387 176.300 0.004 0.000 1.142 175 R CA 1.780 57.857 56.100 -0.038 0.000 0.960 175 R CB -0.493 29.766 30.300 -0.068 0.000 0.858 175 R HN 0.371 nan 8.270 nan 0.000 0.439 176 D N -0.142 120.251 120.400 -0.011 0.000 2.097 176 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 176 D C 1.614 178.044 176.300 0.217 0.000 0.984 176 D CA 0.924 54.985 54.000 0.102 0.000 0.826 176 D CB -0.174 40.722 40.800 0.160 0.000 0.973 176 D HN 0.207 nan 8.370 nan 0.000 0.460 177 W N 1.900 123.194 121.300 -0.010 0.000 2.374 177 W HA -0.078 4.582 4.660 0.000 0.000 0.288 177 W C 2.276 178.864 176.519 0.114 0.000 1.218 177 W CA 2.203 59.581 57.345 0.053 0.000 1.245 177 W CB -0.751 28.686 29.460 -0.037 0.000 1.126 177 W HN 0.072 nan 8.180 nan 0.000 0.545 178 S N -0.853 114.914 115.700 0.113 0.000 2.723 178 S HA 0.155 4.625 4.470 -0.000 0.000 0.231 178 S C 1.233 175.875 174.600 0.070 0.000 0.967 178 S CA 0.721 58.913 58.200 -0.015 0.000 0.958 178 S CB -0.620 62.567 63.200 -0.021 0.000 0.778 178 S HN 0.285 nan 8.310 nan 0.000 0.537 179 G N -0.025 108.853 108.800 0.130 0.000 4.956 179 G HA2 0.391 4.350 3.960 -0.000 0.000 0.263 179 G HA3 0.391 4.350 3.960 -0.000 0.000 0.263 179 G C 0.190 175.142 174.900 0.087 0.000 0.958 179 G CA 0.111 45.277 45.100 0.109 0.000 0.749 179 G HN 0.865 nan 8.290 nan 0.000 0.356 180 S N -1.018 114.751 115.700 0.115 0.000 2.857 180 S HA 0.009 4.479 4.470 -0.000 0.000 0.238 180 S C 1.309 175.957 174.600 0.081 0.000 0.875 180 S CA 0.256 58.495 58.200 0.066 0.000 1.368 180 S CB -1.224 62.065 63.200 0.148 0.000 1.238 180 S HN 0.653 nan 8.310 nan 0.000 0.635 181 Y N 1.944 122.222 120.300 -0.038 0.000 2.556 181 Y HA 0.239 4.789 4.550 -0.001 0.000 0.290 181 Y C 1.524 177.466 175.900 0.071 0.000 1.149 181 Y CA 1.023 59.081 58.100 -0.071 0.000 1.329 181 Y CB -0.914 37.152 38.460 -0.657 0.000 0.975 181 Y HN 0.358 nan 8.280 nan 0.000 0.561 182 E N 0.524 120.405 120.200 -0.531 0.000 2.150 182 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 182 E C 1.546 178.105 176.600 -0.067 0.000 0.985 182 E CA 1.793 57.981 56.400 -0.353 0.000 0.814 182 E CB -0.079 29.382 29.700 -0.398 0.000 0.752 182 E HN 0.716 nan 8.360 nan 0.000 0.466 183 T N -3.083 111.476 114.554 0.007 0.000 3.058 183 T HA 0.537 4.887 4.350 -0.000 0.000 0.278 183 T C 0.139 174.928 174.700 0.149 0.000 0.974 183 T CA -0.189 61.952 62.100 0.068 0.000 0.893 183 T CB 0.925 69.816 68.868 0.039 0.000 1.138 183 T HN 0.102 nan 8.240 nan 0.000 0.529 184 A N 1.186 124.153 122.820 0.244 0.000 2.386 184 A HA 0.730 5.050 4.320 -0.000 0.000 0.311 184 A C -1.323 176.573 177.584 0.520 0.000 1.068 184 A CA -0.762 51.469 52.037 0.323 0.000 0.743 184 A CB 1.163 20.346 19.000 0.304 0.000 1.258 184 A HN 0.548 nan 8.150 nan 0.000 0.429 185 H N 0.702 119.938 119.070 0.276 0.000 2.466 185 H HA 0.528 5.084 4.556 -0.000 0.000 0.338 185 H C -1.661 173.630 175.328 -0.061 0.000 1.091 185 H CA -0.615 55.567 56.048 0.224 0.000 1.207 185 H CB 0.940 30.802 29.762 0.166 0.000 1.466 185 H HN 0.582 nan 8.280 nan 0.000 0.493 186 Y N 5.968 125.437 120.300 -1.384 0.000 2.504 186 Y HA 0.193 4.743 4.550 -0.000 0.000 0.351 186 Y C -0.378 174.871 175.900 -1.086 0.000 0.988 186 Y CA -1.019 56.297 58.100 -1.306 0.000 1.239 186 Y CB 0.278 37.599 38.460 -1.898 0.000 1.128 186 Y HN 0.763 nan 8.280 nan 0.000 0.525 187 M N 8.898 127.998 119.600 -0.833 0.000 2.725 187 M HA 0.235 4.714 4.480 -0.000 0.000 0.322 187 M C -1.159 174.752 176.300 -0.649 0.000 1.393 187 M CA -0.293 54.715 55.300 -0.486 0.000 1.452 187 M CB -0.263 32.282 32.600 -0.092 0.000 1.242 187 M HN 0.755 nan 8.290 nan 0.000 0.487 188 L N 3.304 123.882 121.223 -1.074 0.000 2.456 188 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 188 L C 1.233 177.716 176.870 -0.646 0.000 1.189 188 L CA 0.218 54.424 54.840 -1.056 0.000 0.846 188 L CB 0.981 42.253 42.059 -1.312 0.000 1.111 188 L HN 0.811 nan 8.230 nan 0.000 0.475 189 G N 1.943 110.236 108.800 -0.845 0.000 3.042 189 G HA2 0.094 4.054 3.960 -0.000 0.000 0.212 189 G HA3 0.094 4.054 3.960 -0.000 0.000 0.212 189 G C 0.304 174.848 174.900 -0.594 0.000 1.166 189 G CA 0.503 44.849 45.100 -1.257 0.000 0.767 189 G HN 0.586 nan 8.290 nan 0.000 0.546 190 T N -1.845 112.465 114.554 -0.408 0.000 2.762 190 T HA 0.512 4.862 4.350 -0.000 0.000 0.301 190 T C -0.554 174.036 174.700 -0.184 0.000 1.299 190 T CA 0.243 62.172 62.100 -0.286 0.000 1.005 190 T CB 1.164 69.773 68.868 -0.431 0.000 1.377 190 T HN 0.223 nan 8.240 nan 0.000 0.504 191 A N 1.209 123.961 122.820 -0.113 0.000 3.033 191 A HA 0.696 5.016 4.320 -0.000 0.000 0.250 191 A C 0.600 178.161 177.584 -0.038 0.000 1.633 191 A CA 0.497 52.500 52.037 -0.057 0.000 1.290 191 A CB -1.577 17.404 19.000 -0.032 0.000 1.048 191 A HN 1.139 nan 8.150 nan 0.000 0.648 192 A N -0.864 121.930 122.820 -0.043 0.000 2.525 192 A HA 0.972 5.292 4.320 -0.000 0.000 0.291 192 A C 0.520 178.121 177.584 0.029 0.000 1.268 192 A CA -0.093 51.979 52.037 0.058 0.000 0.712 192 A CB 0.170 19.243 19.000 0.121 0.000 1.320 192 A HN 2.282 nan 8.150 nan 0.000 0.456 193 G N -1.422 107.384 108.800 0.011 0.000 2.698 193 G HA2 0.069 4.029 3.960 -0.000 0.000 0.225 193 G HA3 0.069 4.029 3.960 -0.000 0.000 0.225 193 G C -3.063 171.743 174.900 -0.156 0.000 1.345 193 G CA -0.234 44.581 45.100 -0.475 0.000 0.871 193 G HN 0.991 nan 8.290 nan 0.000 0.540 194 P HA 0.269 nan 4.420 nan 0.000 0.275 194 P C -0.139 177.234 177.300 0.121 0.000 1.228 194 P CA -0.039 63.082 63.100 0.035 0.000 0.786 194 P CB 0.789 32.513 31.700 0.041 0.000 0.927 195 H N 4.671 123.723 119.070 -0.031 0.000 2.948 195 H HA 0.031 4.587 4.556 -0.001 0.000 0.351 195 H C -1.389 173.884 175.328 -0.093 0.000 1.079 195 H CA -0.594 55.407 56.048 -0.077 0.000 1.407 195 H CB 0.273 29.947 29.762 -0.147 0.000 1.373 195 H HN 0.271 nan 8.280 nan 0.000 0.605 196 P HA -0.035 nan 4.420 nan 0.000 0.257 196 P C 0.321 177.254 177.300 -0.612 0.000 1.325 196 P CA 0.345 62.792 63.100 -1.089 0.000 0.850 196 P CB -0.044 30.989 31.700 -1.111 0.000 1.324 197 Y N 1.618 121.743 120.300 -0.292 0.000 2.128 197 Y HA -0.115 4.435 4.550 -0.000 0.000 0.284 197 Y C -0.207 175.568 175.900 -0.207 0.000 1.154 197 Y CA 2.070 60.018 58.100 -0.253 0.000 1.149 197 Y CB -2.440 35.896 38.460 -0.206 0.000 0.976 197 Y HN 0.182 nan 8.280 nan 0.000 0.505 198 P HA -0.139 nan 4.420 nan 0.000 0.216 198 P C 1.524 178.828 177.300 0.007 0.000 1.150 198 P CA 2.368 65.497 63.100 0.047 0.000 0.837 198 P CB -0.057 31.743 31.700 0.168 0.000 0.786 199 T N -0.839 113.719 114.554 0.007 0.000 2.770 199 T HA -0.034 4.315 4.350 -0.000 0.000 0.263 199 T C 1.767 176.243 174.700 -0.374 0.000 1.039 199 T CA 0.938 63.008 62.100 -0.052 0.000 1.142 199 T CB -0.811 68.049 68.868 -0.015 0.000 0.868 199 T HN 0.045 nan 8.240 nan 0.000 0.435 200 I N 0.981 121.105 120.570 -0.743 0.000 2.179 200 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 200 I C 2.448 178.171 176.117 -0.656 0.000 1.088 200 I CA 0.989 61.586 61.300 -1.172 0.000 1.357 200 I CB -0.440 36.857 38.000 -1.171 0.000 1.051 200 I HN 0.084 nan 8.210 nan 0.000 0.409 201 V N 0.905 120.645 119.914 -0.290 0.000 2.407 201 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 201 V C 2.625 178.726 176.094 0.012 0.000 1.055 201 V CA 1.916 64.180 62.300 -0.060 0.000 1.049 201 V CB -0.856 30.957 31.823 -0.017 0.000 0.662 201 V HN 0.439 nan 8.190 nan 0.000 0.455 202 R N 0.184 120.666 120.500 -0.030 0.000 2.073 202 R HA -0.180 4.159 4.340 -0.000 0.000 0.234 202 R C 2.266 178.627 176.300 0.101 0.000 1.134 202 R CA 1.738 57.858 56.100 0.032 0.000 0.952 202 R CB -0.209 30.099 30.300 0.013 0.000 0.850 202 R HN 0.446 nan 8.270 nan 0.000 0.433 203 E N -0.004 120.238 120.200 0.070 0.000 2.153 203 E HA -0.153 4.196 4.350 -0.000 0.000 0.194 203 E C 1.505 178.373 176.600 0.448 0.000 0.988 203 E CA 0.856 57.382 56.400 0.210 0.000 0.811 203 E CB -0.093 29.762 29.700 0.258 0.000 0.746 203 E HN 0.348 nan 8.360 nan 0.000 0.466 204 F N 0.329 120.438 119.950 0.265 0.000 2.797 204 F HA 0.110 4.637 4.527 -0.000 0.000 0.302 204 F C 1.754 177.737 175.800 0.304 0.000 1.130 204 F CA 0.358 58.582 58.000 0.373 0.000 1.387 204 F CB 0.251 39.422 39.000 0.285 0.000 1.107 204 F HN -0.055 nan 8.300 nan 0.000 0.577 205 Q N -0.505 119.520 119.800 0.374 0.000 2.185 205 Q HA 0.105 4.445 4.340 -0.000 0.000 0.234 205 Q C 2.018 178.128 176.000 0.184 0.000 0.819 205 Q CA -0.005 55.951 55.803 0.255 0.000 0.961 205 Q CB 0.336 29.203 28.738 0.214 0.000 1.140 205 Q HN 0.485 nan 8.270 nan 0.000 0.492 206 R N 0.921 121.535 120.500 0.188 0.000 2.328 206 R HA -0.023 4.317 4.340 -0.000 0.000 0.207 206 R C 1.851 178.204 176.300 0.088 0.000 1.056 206 R CA 0.877 57.055 56.100 0.129 0.000 1.016 206 R CB -0.355 30.023 30.300 0.129 0.000 0.872 206 R HN 0.080 nan 8.270 nan 0.000 0.471 207 M N 0.153 119.807 119.600 0.090 0.000 2.374 207 M HA -0.019 4.460 4.480 -0.000 0.000 0.264 207 M C 1.643 177.964 176.300 0.036 0.000 1.067 207 M CA 1.374 56.695 55.300 0.035 0.000 1.103 207 M CB -0.697 31.897 32.600 -0.010 0.000 1.402 207 M HN 0.190 nan 8.290 nan 0.000 0.444 208 I N 1.552 122.162 120.570 0.067 0.000 2.142 208 I HA -0.173 3.997 4.170 -0.000 0.000 0.240 208 I C 2.819 178.989 176.117 0.088 0.000 1.078 208 I CA 1.609 62.956 61.300 0.078 0.000 1.343 208 I CB -1.133 36.921 38.000 0.090 0.000 1.046 208 I HN 0.424 nan 8.210 nan 0.000 0.405 209 G N 0.127 108.980 108.800 0.089 0.000 2.408 209 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 209 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 209 G C 1.507 176.329 174.900 -0.130 0.000 1.150 209 G CA 0.438 45.581 45.100 0.071 0.000 0.776 209 G HN 0.408 nan 8.290 nan 0.000 0.542 210 E N 0.408 120.546 120.200 -0.104 0.000 2.051 210 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 210 E C 2.405 178.963 176.600 -0.069 0.000 0.991 210 E CA 1.090 57.417 56.400 -0.122 0.000 0.799 210 E CB -0.097 29.566 29.700 -0.061 0.000 0.748 210 E HN 0.543 nan 8.360 nan 0.000 0.449 211 E N 0.113 120.301 120.200 -0.020 0.000 2.072 211 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 211 E C 2.177 178.791 176.600 0.023 0.000 0.985 211 E CA 1.425 57.825 56.400 0.000 0.000 0.801 211 E CB -0.037 29.669 29.700 0.012 0.000 0.750 211 E HN 0.161 nan 8.360 nan 0.000 0.452 212 T N 1.295 115.890 114.554 0.068 0.000 2.720 212 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 212 T C 1.808 176.606 174.700 0.164 0.000 1.037 212 T CA 1.592 63.772 62.100 0.134 0.000 1.144 212 T CB -0.144 68.883 68.868 0.266 0.000 0.864 212 T HN 0.138 nan 8.240 nan 0.000 0.444 213 K N 1.057 121.540 120.400 0.139 0.000 2.002 213 K HA -0.048 4.272 4.320 -0.000 0.000 0.209 213 K C 2.537 179.163 176.600 0.045 0.000 1.048 213 K CA 1.332 57.691 56.287 0.121 0.000 0.930 213 K CB -0.364 32.038 32.500 -0.163 0.000 0.714 213 K HN 0.270 nan 8.250 nan 0.000 0.438 214 A N 1.008 123.827 122.820 -0.001 0.000 1.902 214 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 214 A C 2.035 179.613 177.584 -0.010 0.000 1.181 214 A CA 1.589 53.621 52.037 -0.008 0.000 0.623 214 A CB -0.513 18.478 19.000 -0.015 0.000 0.818 214 A HN 0.516 nan 8.150 nan 0.000 0.443 215 Q N -1.312 118.480 119.800 -0.013 0.000 2.079 215 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 215 Q C 2.009 177.952 176.000 -0.095 0.000 0.974 215 Q CA 1.367 57.148 55.803 -0.037 0.000 0.840 215 Q CB -0.261 28.460 28.738 -0.028 0.000 0.898 215 Q HN 0.643 nan 8.270 nan 0.000 0.430 216 I N 0.460 120.963 120.570 -0.112 0.000 2.394 216 I HA -0.201 3.968 4.170 -0.000 0.000 0.251 216 I C 1.730 177.783 176.117 -0.107 0.000 1.136 216 I CA 1.104 62.282 61.300 -0.203 0.000 1.425 216 I CB 0.042 37.942 38.000 -0.167 0.000 1.079 216 I HN 0.148 nan 8.210 nan 0.000 0.425 217 L N -0.102 121.099 121.223 -0.037 0.000 2.093 217 L HA -0.188 4.151 4.340 -0.000 0.000 0.208 217 L C 2.155 179.013 176.870 -0.019 0.000 1.085 217 L CA 1.728 56.560 54.840 -0.014 0.000 0.755 217 L CB -0.694 41.369 42.059 0.006 0.000 0.904 217 L HN 0.292 nan 8.230 nan 0.000 0.435 218 D N 0.180 120.566 120.400 -0.023 0.000 2.117 218 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 218 D C 2.089 178.384 176.300 -0.010 0.000 0.982 218 D CA 1.423 55.415 54.000 -0.013 0.000 0.828 218 D CB 0.212 41.006 40.800 -0.010 0.000 0.967 218 D HN 0.125 nan 8.370 nan 0.000 0.464 219 K N -0.651 119.731 120.400 -0.030 0.000 2.186 219 K HA 0.064 4.384 4.320 -0.000 0.000 0.202 219 K C 1.466 178.078 176.600 0.020 0.000 1.052 219 K CA 0.751 57.038 56.287 -0.000 0.000 0.965 219 K CB 0.335 32.826 32.500 -0.014 0.000 0.746 219 K HN 0.081 nan 8.250 nan 0.000 0.457 220 E N -0.909 119.278 120.200 -0.021 0.000 2.514 220 E HA 0.087 4.437 4.350 -0.000 0.000 0.215 220 E C 0.778 177.381 176.600 0.006 0.000 0.946 220 E CA 0.470 56.876 56.400 0.009 0.000 1.038 220 E CB 1.417 31.115 29.700 -0.004 0.000 1.069 220 E HN 0.365 nan 8.360 nan 0.000 0.503 221 G N 3.009 111.807 108.800 -0.003 0.000 2.153 221 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 221 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 221 G C 0.316 175.219 174.900 0.005 0.000 0.994 221 G CA 1.080 46.182 45.100 0.003 0.000 0.698 221 G HN 0.356 nan 8.290 nan 0.000 0.521 222 R N -1.851 118.649 120.500 0.001 0.000 2.728 222 R HA 0.710 5.050 4.340 -0.000 0.000 0.274 222 R C -0.691 175.612 176.300 0.006 0.000 1.030 222 R CA -1.291 54.813 56.100 0.007 0.000 0.876 222 R CB 0.644 30.947 30.300 0.005 0.000 1.259 222 R HN 0.165 nan 8.270 nan 0.000 0.468 223 L N 0.812 122.046 121.223 0.019 0.000 2.439 223 L HA 0.480 4.820 4.340 -0.000 0.000 0.261 223 L C -1.973 174.869 176.870 -0.046 0.000 1.153 223 L CA -2.247 52.607 54.840 0.023 0.000 0.808 223 L CB 0.784 42.883 42.059 0.068 0.000 1.126 223 L HN 0.457 nan 8.230 nan 0.000 0.460 224 P HA 0.052 nan 4.420 nan 0.000 0.272 224 P C -0.339 176.879 177.300 -0.138 0.000 1.230 224 P CA -0.280 62.732 63.100 -0.146 0.000 0.788 224 P CB 0.627 32.179 31.700 -0.246 0.000 0.949 225 D N -0.070 120.273 120.400 -0.095 0.000 2.234 225 D HA 0.116 4.755 4.640 -0.000 0.000 0.205 225 D C 0.460 176.690 176.300 -0.117 0.000 0.962 225 D CA 1.154 55.104 54.000 -0.084 0.000 0.855 225 D CB 0.276 41.045 40.800 -0.052 0.000 0.951 225 D HN 0.411 nan 8.370 nan 0.000 0.500 226 A N -0.014 122.723 122.820 -0.139 0.000 2.594 226 A HA 0.481 4.801 4.320 -0.000 0.000 0.296 226 A C -1.098 176.386 177.584 -0.165 0.000 1.061 226 A CA -0.766 51.174 52.037 -0.161 0.000 0.689 226 A CB 1.358 20.299 19.000 -0.099 0.000 1.280 226 A HN -0.055 nan 8.150 nan 0.000 0.406 227 V N -0.254 119.546 119.914 -0.192 0.000 2.495 227 V HA 0.886 5.006 4.120 -0.000 0.000 0.298 227 V C -0.527 175.602 176.094 0.058 0.000 1.031 227 V CA -0.642 61.605 62.300 -0.089 0.000 0.871 227 V CB 1.075 32.819 31.823 -0.132 0.000 0.988 227 V HN 0.691 nan 8.190 nan 0.000 0.432 228 I N 3.968 124.603 120.570 0.108 0.000 2.465 228 I HA 0.905 5.075 4.170 -0.000 0.000 0.291 228 I C 0.160 176.355 176.117 0.131 0.000 1.014 228 I CA -0.693 60.691 61.300 0.140 0.000 1.093 228 I CB 1.921 39.989 38.000 0.115 0.000 1.267 228 I HN 0.984 nan 8.210 nan 0.000 0.431 229 A N 4.300 127.188 122.820 0.114 0.000 2.549 229 A HA 0.684 5.004 4.320 -0.000 0.000 0.297 229 A C -0.444 177.113 177.584 -0.045 0.000 1.061 229 A CA -0.697 51.334 52.037 -0.010 0.000 0.690 229 A CB 1.183 20.094 19.000 -0.150 0.000 1.287 229 A HN 0.944 nan 8.150 nan 0.000 0.402 230 C N 0.516 119.783 119.300 -0.055 0.000 2.595 230 C HA 0.759 5.219 4.460 -0.000 0.000 0.384 230 C C 0.127 175.039 174.990 -0.131 0.000 1.289 230 C CA -0.529 58.454 59.018 -0.057 0.000 2.372 230 C CB -0.201 27.521 27.740 -0.031 0.000 2.593 230 C HN 0.697 nan 8.230 nan 0.000 0.639 231 V N 3.743 123.583 119.914 -0.123 0.000 2.419 231 V HA 0.580 4.699 4.120 -0.000 0.000 0.287 231 V C 0.806 176.832 176.094 -0.113 0.000 1.017 231 V CA 0.674 62.877 62.300 -0.162 0.000 0.844 231 V CB 0.801 32.517 31.823 -0.178 0.000 1.011 231 V HN 1.272 nan 8.190 nan 0.000 0.429 232 G N 3.169 111.914 108.800 -0.092 0.000 2.729 232 G HA2 0.276 4.235 3.960 -0.000 0.000 0.211 232 G HA3 0.276 4.235 3.960 -0.000 0.000 0.211 232 G C 1.171 176.099 174.900 0.047 0.000 1.182 232 G CA 0.938 46.021 45.100 -0.028 0.000 0.851 232 G HN 0.819 nan 8.290 nan 0.000 0.607 233 G N -1.311 107.446 108.800 -0.071 0.000 2.748 233 G HA2 0.406 4.366 3.960 -0.000 0.000 0.204 233 G HA3 0.406 4.366 3.960 -0.000 0.000 0.204 233 G C 1.036 175.878 174.900 -0.097 0.000 1.095 233 G CA 0.859 45.841 45.100 -0.196 0.000 0.775 233 G HN 1.621 nan 8.290 nan 0.000 0.531 234 G N 0.152 108.892 108.800 -0.099 0.000 2.205 234 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.180 234 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.180 234 G C 1.509 176.457 174.900 0.080 0.000 1.004 234 G CA 1.045 46.124 45.100 -0.036 0.000 0.670 234 G HN 1.188 nan 8.290 nan 0.000 0.496 235 S N 1.412 117.119 115.700 0.011 0.000 2.357 235 S HA -0.140 4.330 4.470 -0.000 0.000 0.221 235 S C 2.185 176.790 174.600 0.008 0.000 1.031 235 S CA 1.692 59.927 58.200 0.057 0.000 0.982 235 S CB -0.603 62.668 63.200 0.119 0.000 0.853 235 S HN 0.943 nan 8.310 nan 0.000 0.458 236 N N 2.958 121.543 118.700 -0.190 0.000 2.244 236 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 236 N C 1.911 177.238 175.510 -0.304 0.000 1.016 236 N CA 1.316 54.080 53.050 -0.478 0.000 0.866 236 N CB -0.563 37.233 38.487 -1.153 0.000 0.980 236 N HN 0.557 nan 8.380 nan 0.000 0.430 237 A N 1.475 124.099 122.820 -0.327 0.000 1.855 237 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 237 A C 2.239 179.425 177.584 -0.663 0.000 1.191 237 A CA 0.951 52.636 52.037 -0.587 0.000 0.613 237 A CB -0.691 17.937 19.000 -0.619 0.000 0.829 237 A HN 0.273 nan 8.150 nan 0.000 0.442 238 I N 0.236 120.688 120.570 -0.197 0.000 2.493 238 I HA -0.074 4.096 4.170 -0.000 0.000 0.254 238 I C 2.265 178.373 176.117 -0.014 0.000 1.160 238 I CA 1.192 62.423 61.300 -0.114 0.000 1.445 238 I CB -0.461 37.457 38.000 -0.137 0.000 1.086 238 I HN 0.248 nan 8.210 nan 0.000 0.433 239 G N -0.021 108.769 108.800 -0.016 0.000 2.408 239 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 239 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 239 G C 1.594 176.546 174.900 0.088 0.000 1.150 239 G CA 1.033 46.168 45.100 0.058 0.000 0.776 239 G HN 0.385 nan 8.290 nan 0.000 0.542 240 M N -0.165 119.471 119.600 0.060 0.000 2.193 240 M HA 0.272 4.752 4.480 -0.000 0.000 0.265 240 M C 1.956 178.540 176.300 0.475 0.000 1.071 240 M CA 0.906 56.335 55.300 0.214 0.000 1.140 240 M CB -0.416 32.279 32.600 0.158 0.000 1.369 240 M HN 0.082 nan 8.290 nan 0.000 0.423 241 F N 0.783 120.855 119.950 0.204 0.000 2.113 241 F HA 0.074 4.601 4.527 -0.000 0.000 0.297 241 F C 2.568 178.487 175.800 0.199 0.000 1.103 241 F CA 0.710 58.846 58.000 0.227 0.000 1.248 241 F CB -2.045 37.045 39.000 0.151 0.000 0.999 241 F HN 0.286 nan 8.300 nan 0.000 0.475 242 A N 0.480 123.491 122.820 0.319 0.000 1.893 242 A HA -0.370 3.949 4.320 -0.000 0.000 0.222 242 A C 1.982 179.625 177.584 0.098 0.000 1.309 242 A CA 2.664 54.809 52.037 0.178 0.000 0.681 242 A CB -1.467 17.607 19.000 0.124 0.000 0.842 242 A HN 0.347 nan 8.150 nan 0.000 0.468 243 D N -2.389 117.996 120.400 -0.025 0.000 2.378 243 D HA -0.016 4.623 4.640 -0.000 0.000 0.222 243 D C 1.031 177.159 176.300 -0.286 0.000 0.980 243 D CA 0.712 54.592 54.000 -0.200 0.000 0.907 243 D CB -0.156 40.429 40.800 -0.359 0.000 0.899 243 D HN 0.451 nan 8.370 nan 0.000 0.527 244 F N -0.619 119.376 119.950 0.074 0.000 2.731 244 F HA 0.306 4.833 4.527 -0.000 0.000 0.298 244 F C 1.802 177.614 175.800 0.019 0.000 1.106 244 F CA -0.255 57.768 58.000 0.037 0.000 1.329 244 F CB -0.091 38.923 39.000 0.024 0.000 1.100 244 F HN -0.041 nan 8.300 nan 0.000 0.592 245 I N 0.521 121.205 120.570 0.190 0.000 2.185 245 I HA -0.378 3.791 4.170 -0.000 0.000 0.246 245 I C 1.643 177.819 176.117 0.098 0.000 1.088 245 I CA 1.429 62.805 61.300 0.126 0.000 1.347 245 I CB -0.339 37.742 38.000 0.135 0.000 1.041 245 I HN 0.144 nan 8.210 nan 0.000 0.415 246 N N 0.376 119.132 118.700 0.092 0.000 2.461 246 N HA -0.041 4.699 4.740 -0.000 0.000 0.188 246 N C -0.154 175.399 175.510 0.071 0.000 1.134 246 N CA 0.678 53.772 53.050 0.073 0.000 0.878 246 N CB -0.165 38.358 38.487 0.059 0.000 0.972 246 N HN 0.330 nan 8.380 nan 0.000 0.456 247 D N 0.692 121.152 120.400 0.100 0.000 2.524 247 D HA 0.030 4.670 4.640 -0.000 0.000 0.222 247 D C 1.303 177.641 176.300 0.064 0.000 1.142 247 D CA 0.040 54.101 54.000 0.101 0.000 0.973 247 D CB 0.626 41.538 40.800 0.187 0.000 1.025 247 D HN 0.224 nan 8.370 nan 0.000 0.519 248 T N -1.598 112.980 114.554 0.038 0.000 2.802 248 T HA -0.266 4.083 4.350 -0.000 0.000 0.269 248 T C 1.890 176.587 174.700 -0.005 0.000 1.062 248 T CA 1.693 63.802 62.100 0.014 0.000 1.133 248 T CB -0.117 68.759 68.868 0.013 0.000 0.852 248 T HN 0.250 nan 8.240 nan 0.000 0.485 249 S N 0.277 115.977 115.700 -0.000 0.000 2.522 249 S HA 0.167 4.636 4.470 -0.000 0.000 0.227 249 S C 0.674 175.247 174.600 -0.045 0.000 0.986 249 S CA -0.284 57.905 58.200 -0.017 0.000 0.929 249 S CB -0.488 62.708 63.200 -0.007 0.000 0.769 249 S HN 0.404 nan 8.310 nan 0.000 0.529 250 V N 2.685 122.568 119.914 -0.051 0.000 2.408 250 V HA 0.586 4.706 4.120 -0.000 0.000 0.267 250 V C 1.098 177.095 176.094 -0.162 0.000 1.047 250 V CA -0.436 61.788 62.300 -0.126 0.000 0.937 250 V CB 0.327 32.055 31.823 -0.159 0.000 0.999 250 V HN 0.446 nan 8.190 nan 0.000 0.472 251 G N 5.222 113.915 108.800 -0.177 0.000 2.483 251 G HA2 0.512 4.472 3.960 -0.000 0.000 0.248 251 G HA3 0.512 4.472 3.960 -0.000 0.000 0.248 251 G C -0.621 174.091 174.900 -0.312 0.000 1.248 251 G CA -0.470 44.509 45.100 -0.201 0.000 0.838 251 G HN 0.640 nan 8.290 nan 0.000 0.566 252 L N 2.250 123.215 121.223 -0.430 0.000 2.343 252 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 252 L C -0.443 176.031 176.870 -0.659 0.000 0.996 252 L CA -0.469 53.877 54.840 -0.822 0.000 0.831 252 L CB 1.681 42.996 42.059 -1.240 0.000 1.232 252 L HN 0.318 nan 8.230 nan 0.000 0.413 253 I N 2.578 122.918 120.570 -0.382 0.000 2.410 253 I HA 0.457 4.627 4.170 -0.000 0.000 0.286 253 I C 0.490 176.598 176.117 -0.015 0.000 1.009 253 I CA -0.369 60.792 61.300 -0.232 0.000 1.111 253 I CB 1.972 39.903 38.000 -0.115 0.000 1.262 253 I HN 0.617 nan 8.210 nan 0.000 0.443 254 G N 5.541 114.186 108.800 -0.259 0.000 2.356 254 G HA2 0.587 4.547 3.960 -0.000 0.000 0.322 254 G HA3 0.587 4.547 3.960 -0.000 0.000 0.322 254 G C -0.789 174.086 174.900 -0.041 0.000 1.125 254 G CA -0.345 44.716 45.100 -0.065 0.000 0.885 254 G HN 0.328 nan 8.290 nan 0.000 0.467 255 V N 2.842 122.751 119.914 -0.009 0.000 2.350 255 V HA 0.301 4.421 4.120 -0.000 0.000 0.285 255 V C 0.056 176.156 176.094 0.010 0.000 1.014 255 V CA -0.731 61.564 62.300 -0.009 0.000 0.831 255 V CB 1.068 32.904 31.823 0.021 0.000 1.000 255 V HN 0.790 nan 8.190 nan 0.000 0.433 256 E N 6.405 126.622 120.200 0.027 0.000 2.283 256 E HA 0.365 4.715 4.350 -0.000 0.000 0.271 256 E C -2.467 174.133 176.600 0.001 0.000 1.031 256 E CA -1.965 54.435 56.400 -0.001 0.000 0.868 256 E CB 1.502 31.220 29.700 0.031 0.000 1.094 256 E HN 0.433 nan 8.360 nan 0.000 0.401 257 P HA 0.032 nan 4.420 nan 0.000 0.281 257 P C -0.012 177.328 177.300 0.066 0.000 1.252 257 P CA -0.021 63.036 63.100 -0.071 0.000 0.778 257 P CB 1.108 32.646 31.700 -0.270 0.000 0.895 258 G N 2.290 111.165 108.800 0.125 0.000 3.042 258 G HA2 0.279 4.239 3.960 -0.000 0.000 0.212 258 G HA3 0.279 4.239 3.960 -0.000 0.000 0.212 258 G C 0.967 175.957 174.900 0.149 0.000 1.166 258 G CA 0.480 45.643 45.100 0.104 0.000 0.767 258 G HN 0.795 nan 8.290 nan 0.000 0.546 259 G N 0.882 109.746 108.800 0.107 0.000 2.651 259 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.315 259 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.315 259 G C 0.909 175.886 174.900 0.129 0.000 1.258 259 G CA 0.603 45.753 45.100 0.083 0.000 1.002 259 G HN 0.404 nan 8.290 nan 0.000 0.551 260 H N 2.514 121.777 119.070 0.321 0.000 2.547 260 H HA 0.403 4.959 4.556 -0.000 0.000 0.266 260 H C 1.493 176.886 175.328 0.107 0.000 0.988 260 H CA 1.445 57.593 56.048 0.167 0.000 1.147 260 H CB -0.099 29.707 29.762 0.074 0.000 1.365 260 H HN 1.770 nan 8.280 nan 0.000 0.589 261 G N 0.340 109.261 108.800 0.202 0.000 2.521 261 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.589 261 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.589 261 G C 0.442 175.390 174.900 0.081 0.000 1.501 261 G CA -0.558 44.607 45.100 0.109 0.000 0.887 261 G HN -0.018 nan 8.290 nan 0.000 0.654 262 I N 1.541 122.075 120.570 -0.060 0.000 2.194 262 I HA -0.172 3.998 4.170 -0.000 0.000 0.246 262 I C 2.867 178.948 176.117 -0.060 0.000 1.093 262 I CA 2.400 63.558 61.300 -0.236 0.000 1.355 262 I CB -0.788 36.848 38.000 -0.608 0.000 1.046 262 I HN 0.868 nan 8.210 nan 0.000 0.413 263 E N 1.164 121.339 120.200 -0.041 0.000 2.333 263 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 263 E C 1.736 178.360 176.600 0.041 0.000 1.007 263 E CA 1.718 58.118 56.400 -0.001 0.000 0.845 263 E CB -1.044 28.654 29.700 -0.003 0.000 0.766 263 E HN 0.614 nan 8.360 nan 0.000 0.507 264 T N -3.333 111.265 114.554 0.074 0.000 3.067 264 T HA 0.264 4.614 4.350 -0.000 0.000 0.261 264 T C 1.675 176.424 174.700 0.081 0.000 1.110 264 T CA 1.094 63.239 62.100 0.075 0.000 1.113 264 T CB -0.215 68.716 68.868 0.105 0.000 0.917 264 T HN 0.390 nan 8.240 nan 0.000 0.499 265 G N 1.471 110.354 108.800 0.138 0.000 2.234 265 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 265 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 265 G C -0.047 174.828 174.900 -0.042 0.000 0.987 265 G CA 0.181 45.329 45.100 0.080 0.000 0.625 265 G HN 0.657 nan 8.290 nan 0.000 0.532 266 E N 1.218 121.458 120.200 0.068 0.000 1.998 266 E HA 0.509 4.858 4.350 -0.000 0.000 0.257 266 E C 0.325 177.056 176.600 0.219 0.000 1.038 266 E CA -0.032 56.410 56.400 0.070 0.000 0.869 266 E CB 0.151 29.905 29.700 0.090 0.000 1.135 266 E HN 0.883 nan 8.360 nan 0.000 0.430 267 H N -1.246 117.915 119.070 0.152 0.000 2.984 267 H HA 0.638 5.194 4.556 -0.000 0.000 0.277 267 H C -0.074 175.276 175.328 0.036 0.000 1.502 267 H CA -1.224 54.879 56.048 0.092 0.000 1.195 267 H CB 1.017 30.806 29.762 0.045 0.000 1.866 267 H HN 0.188 nan 8.280 nan 0.000 0.594 268 G N -1.042 107.907 108.800 0.249 0.000 4.885 268 G HA2 0.540 4.500 3.960 -0.000 0.000 0.263 268 G HA3 0.540 4.500 3.960 -0.000 0.000 0.263 268 G C -0.608 174.402 174.900 0.183 0.000 1.168 268 G CA -0.006 45.169 45.100 0.126 0.000 0.906 268 G HN 0.852 nan 8.290 nan 0.000 0.575 269 A N 1.769 124.824 122.820 0.392 0.000 3.150 269 A HA 0.665 4.985 4.320 -0.000 0.000 0.328 269 A C -0.962 176.731 177.584 0.181 0.000 1.104 269 A CA -1.216 50.937 52.037 0.193 0.000 0.937 269 A CB 0.946 20.025 19.000 0.132 0.000 1.073 269 A HN 0.187 nan 8.150 nan 0.000 0.497 270 P HA -0.176 nan 4.420 nan 0.000 0.219 270 P C 1.627 178.921 177.300 -0.011 0.000 1.150 270 P CA 0.556 63.698 63.100 0.070 0.000 0.814 270 P CB 0.275 31.988 31.700 0.021 0.000 0.787 271 L N -0.568 120.608 121.223 -0.078 0.000 2.012 271 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 271 L C 2.184 178.943 176.870 -0.185 0.000 1.073 271 L CA 1.846 56.576 54.840 -0.184 0.000 0.748 271 L CB -0.251 41.612 42.059 -0.326 0.000 0.891 271 L HN -0.143 nan 8.230 nan 0.000 0.431 272 K N -1.749 118.525 120.400 -0.209 0.000 2.352 272 K HA 0.115 4.435 4.320 -0.000 0.000 0.194 272 K C 0.915 177.144 176.600 -0.619 0.000 1.038 272 K CA 0.540 56.592 56.287 -0.391 0.000 1.023 272 K CB 0.296 32.516 32.500 -0.467 0.000 0.840 272 K HN 0.480 nan 8.250 nan 0.000 0.519 273 H N -1.256 117.802 119.070 -0.019 0.000 3.230 273 H HA 0.257 4.813 4.556 -0.000 0.000 0.259 273 H C 0.867 176.240 175.328 0.075 0.000 1.195 273 H CA 0.013 56.063 56.048 0.004 0.000 1.112 273 H CB 1.015 30.716 29.762 -0.102 0.000 1.638 273 H HN 0.068 nan 8.280 nan 0.000 0.624 274 G N 0.588 109.462 108.800 0.123 0.000 2.641 274 G HA2 0.487 4.447 3.960 -0.000 0.000 0.239 274 G HA3 0.487 4.447 3.960 -0.000 0.000 0.239 274 G C -0.475 174.465 174.900 0.067 0.000 1.402 274 G CA -0.599 44.563 45.100 0.103 0.000 1.046 274 G HN 0.144 nan 8.290 nan 0.000 0.565 275 R N -1.352 119.182 120.500 0.055 0.000 2.621 275 R HA 0.469 4.808 4.340 -0.000 0.000 0.284 275 R C -0.986 175.355 176.300 0.068 0.000 0.998 275 R CA -0.606 55.529 56.100 0.057 0.000 0.895 275 R CB 2.127 32.455 30.300 0.047 0.000 1.195 275 R HN 0.344 nan 8.270 nan 0.000 0.450 276 V N 3.437 123.410 119.914 0.099 0.000 2.599 276 V HA 0.380 4.500 4.120 -0.000 0.000 0.300 276 V C 0.927 177.075 176.094 0.089 0.000 1.034 276 V CA 0.979 63.362 62.300 0.138 0.000 1.115 276 V CB 0.849 32.795 31.823 0.205 0.000 0.934 276 V HN 0.971 nan 8.190 nan 0.000 0.485 277 G N 4.121 112.972 108.800 0.086 0.000 2.827 277 G HA2 0.730 4.690 3.960 -0.000 0.000 0.296 277 G HA3 0.730 4.690 3.960 -0.000 0.000 0.296 277 G C -1.448 173.467 174.900 0.024 0.000 1.362 277 G CA -0.800 44.326 45.100 0.044 0.000 0.809 277 G HN 0.541 nan 8.290 nan 0.000 0.522 278 I N 0.894 121.455 120.570 -0.014 0.000 2.439 278 I HA 0.482 4.652 4.170 -0.000 0.000 0.283 278 I C -1.366 174.802 176.117 0.085 0.000 1.023 278 I CA -0.574 60.662 61.300 -0.107 0.000 1.100 278 I CB 1.651 39.442 38.000 -0.348 0.000 1.238 278 I HN 0.531 nan 8.210 nan 0.000 0.445 279 Y N 6.686 126.983 120.300 -0.006 0.000 2.624 279 Y HA 0.342 4.892 4.550 -0.000 0.000 0.334 279 Y C -0.171 175.862 175.900 0.222 0.000 1.155 279 Y CA -1.584 56.564 58.100 0.080 0.000 1.046 279 Y CB 1.130 39.617 38.460 0.045 0.000 1.316 279 Y HN 0.434 nan 8.280 nan 0.000 0.457 280 F N 3.443 122.796 119.950 -0.995 0.000 3.090 280 F HA -0.135 4.391 4.527 -0.000 0.000 0.282 280 F C 1.016 176.722 175.800 -0.157 0.000 0.923 280 F CA 2.162 59.768 58.000 -0.658 0.000 0.977 280 F CB -0.977 37.691 39.000 -0.554 0.000 0.954 280 F HN 1.500 nan 8.300 nan 0.000 0.695 281 G N 0.819 109.557 108.800 -0.103 0.000 2.148 281 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 281 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 281 G C 0.249 175.236 174.900 0.144 0.000 0.981 281 G CA 0.748 45.846 45.100 -0.002 0.000 0.670 281 G HN 1.496 nan 8.290 nan 0.000 0.528 282 M N -2.403 117.286 119.600 0.148 0.000 2.622 282 M HA 0.757 5.237 4.480 -0.000 0.000 0.276 282 M C -0.819 175.544 176.300 0.105 0.000 1.265 282 M CA -1.231 54.200 55.300 0.218 0.000 0.850 282 M CB 1.782 34.485 32.600 0.172 0.000 1.720 282 M HN -0.009 nan 8.290 nan 0.000 0.465 283 K N 1.573 122.071 120.400 0.164 0.000 2.263 283 K HA 0.832 5.152 4.320 -0.000 0.000 0.272 283 K C -1.569 175.224 176.600 0.321 0.000 1.033 283 K CA -0.135 56.229 56.287 0.128 0.000 0.884 283 K CB 1.169 33.781 32.500 0.187 0.000 1.107 283 K HN 0.878 nan 8.250 nan 0.000 0.460 284 A N 4.891 127.874 122.820 0.272 0.000 2.586 284 A HA 0.511 4.831 4.320 -0.000 0.000 0.290 284 A C -2.998 174.686 177.584 0.167 0.000 1.086 284 A CA -1.373 50.827 52.037 0.273 0.000 0.665 284 A CB 1.292 20.405 19.000 0.189 0.000 1.279 284 A HN 0.530 nan 8.150 nan 0.000 0.423 285 P HA 0.440 nan 4.420 nan 0.000 0.268 285 P C -0.490 176.829 177.300 0.032 0.000 1.205 285 P CA 0.430 63.554 63.100 0.040 0.000 0.771 285 P CB 0.395 32.065 31.700 -0.050 0.000 0.858 286 M N -0.029 119.589 119.600 0.030 0.000 2.721 286 M HA 0.556 5.035 4.480 -0.000 0.000 0.271 286 M C -1.110 175.184 176.300 -0.010 0.000 1.259 286 M CA -1.126 54.173 55.300 -0.002 0.000 0.835 286 M CB 1.600 34.205 32.600 0.009 0.000 1.689 286 M HN -0.094 nan 8.290 nan 0.000 0.470 287 M N 3.052 122.623 119.600 -0.049 0.000 2.143 287 M HA 0.360 4.840 4.480 -0.000 0.000 0.348 287 M C -0.781 175.473 176.300 -0.076 0.000 1.375 287 M CA 0.366 55.634 55.300 -0.054 0.000 1.124 287 M CB -0.061 32.484 32.600 -0.091 0.000 1.669 287 M HN 0.779 nan 8.290 nan 0.000 0.469 288 Q N 1.270 121.039 119.800 -0.052 0.000 2.482 288 Q HA 0.646 4.986 4.340 -0.000 0.000 0.286 288 Q C -0.607 175.366 176.000 -0.044 0.000 1.007 288 Q CA -1.044 54.720 55.803 -0.065 0.000 0.801 288 Q CB 1.205 29.908 28.738 -0.059 0.000 1.455 288 Q HN 0.628 nan 8.270 nan 0.000 0.398 289 T N -1.815 112.709 114.554 -0.050 0.000 2.726 289 T HA 0.456 4.806 4.350 -0.000 0.000 0.294 289 T C 1.246 175.934 174.700 -0.021 0.000 1.013 289 T CA -0.006 62.074 62.100 -0.035 0.000 0.996 289 T CB 0.835 69.679 68.868 -0.039 0.000 1.016 289 T HN 0.797 nan 8.240 nan 0.000 0.529 290 A N 0.257 123.070 122.820 -0.013 0.000 2.019 290 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 290 A C 1.907 179.486 177.584 -0.008 0.000 1.164 290 A CA 1.481 53.515 52.037 -0.005 0.000 0.644 290 A CB -0.852 18.147 19.000 -0.002 0.000 0.805 290 A HN 0.859 nan 8.150 nan 0.000 0.449 291 D N -1.616 118.775 120.400 -0.015 0.000 2.347 291 D HA 0.234 4.874 4.640 -0.000 0.000 0.213 291 D C 1.363 177.651 176.300 -0.021 0.000 0.985 291 D CA 1.228 55.218 54.000 -0.016 0.000 0.879 291 D CB 0.179 40.968 40.800 -0.019 0.000 0.919 291 D HN 0.599 nan 8.370 nan 0.000 0.526 292 G N 0.507 109.290 108.800 -0.028 0.000 2.138 292 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.193 292 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.193 292 G C 0.055 174.916 174.900 -0.065 0.000 0.998 292 G CA -0.452 44.626 45.100 -0.037 0.000 0.668 292 G HN 0.125 nan 8.290 nan 0.000 0.516 293 Q N 0.488 120.244 119.800 -0.073 0.000 2.261 293 Q HA 0.449 4.789 4.340 -0.000 0.000 0.252 293 Q C 0.867 176.781 176.000 -0.144 0.000 0.915 293 Q CA -0.462 55.278 55.803 -0.104 0.000 0.915 293 Q CB 1.373 30.063 28.738 -0.081 0.000 1.204 293 Q HN 0.361 nan 8.270 nan 0.000 0.421 294 I N 2.177 122.608 120.570 -0.231 0.000 2.556 294 I HA 0.063 4.233 4.170 -0.000 0.000 0.284 294 I C 0.977 176.968 176.117 -0.211 0.000 1.114 294 I CA 0.414 61.538 61.300 -0.293 0.000 1.418 294 I CB -0.006 37.637 38.000 -0.594 0.000 1.394 294 I HN 0.499 nan 8.210 nan 0.000 0.552 295 E N 4.720 124.819 120.200 -0.168 0.000 2.285 295 E HA 0.463 4.813 4.350 -0.000 0.000 0.254 295 E C -0.676 175.847 176.600 -0.128 0.000 1.011 295 E CA -0.827 55.496 56.400 -0.128 0.000 0.873 295 E CB 1.343 30.982 29.700 -0.103 0.000 1.229 295 E HN 0.495 nan 8.360 nan 0.000 0.422 296 E N 0.200 120.342 120.200 -0.096 0.000 2.222 296 E HA 0.380 4.729 4.350 -0.000 0.000 0.272 296 E C -1.074 175.482 176.600 -0.073 0.000 0.982 296 E CA -0.569 55.783 56.400 -0.080 0.000 0.842 296 E CB 1.785 31.459 29.700 -0.043 0.000 1.144 296 E HN 0.126 nan 8.360 nan 0.000 0.397 297 S N 1.266 116.926 115.700 -0.067 0.000 2.480 297 S HA 0.222 4.692 4.470 -0.000 0.000 0.286 297 S C -1.216 173.372 174.600 -0.020 0.000 1.180 297 S CA -0.551 57.614 58.200 -0.058 0.000 1.075 297 S CB 0.275 63.439 63.200 -0.060 0.000 0.996 297 S HN 0.400 nan 8.310 nan 0.000 0.487 298 Y N 2.504 122.748 120.300 -0.094 0.000 2.361 298 Y HA 0.677 5.227 4.550 -0.000 0.000 0.332 298 Y C -0.083 175.770 175.900 -0.078 0.000 1.101 298 Y CA -0.363 57.687 58.100 -0.083 0.000 1.137 298 Y CB 1.282 39.684 38.460 -0.097 0.000 1.207 298 Y HN 0.600 nan 8.280 nan 0.000 0.463 299 S N 5.743 120.532 115.700 -1.519 0.000 2.558 299 S HA 0.240 4.710 4.470 -0.000 0.000 0.277 299 S C 0.177 174.228 174.600 -0.916 0.000 1.143 299 S CA -0.641 56.898 58.200 -1.100 0.000 0.865 299 S CB 0.717 63.642 63.200 -0.458 0.000 1.102 299 S HN 0.989 nan 8.310 nan 0.000 0.454 300 I N 2.762 123.042 120.570 -0.482 0.000 2.423 300 I HA 0.019 4.189 4.170 -0.000 0.000 0.254 300 I C 0.780 176.842 176.117 -0.093 0.000 1.151 300 I CA 1.233 62.444 61.300 -0.148 0.000 1.421 300 I CB -0.025 37.966 38.000 -0.015 0.000 1.079 300 I HN 0.538 nan 8.210 nan 0.000 0.431 301 S N 0.310 115.955 115.700 -0.092 0.000 2.410 301 S HA 0.489 4.959 4.470 -0.000 0.000 0.304 301 S C 1.097 175.644 174.600 -0.089 0.000 1.095 301 S CA -0.024 58.149 58.200 -0.044 0.000 1.089 301 S CB 1.400 64.610 63.200 0.018 0.000 0.968 301 S HN 0.406 nan 8.310 nan 0.000 0.480 302 A N 4.713 127.505 122.820 -0.047 0.000 1.978 302 A HA 0.024 4.344 4.320 -0.000 0.000 0.220 302 A C 2.086 179.654 177.584 -0.026 0.000 1.170 302 A CA 1.824 53.841 52.037 -0.034 0.000 0.636 302 A CB -1.203 17.798 19.000 0.001 0.000 0.810 302 A HN 0.982 nan 8.150 nan 0.000 0.448 303 G N -0.761 108.029 108.800 -0.016 0.000 2.498 303 G HA2 0.020 3.980 3.960 -0.000 0.000 0.219 303 G HA3 0.020 3.980 3.960 -0.000 0.000 0.219 303 G C 1.027 175.911 174.900 -0.027 0.000 1.119 303 G CA 0.710 45.807 45.100 -0.005 0.000 0.766 303 G HN 0.471 nan 8.290 nan 0.000 0.552 304 L N 1.513 122.691 121.223 -0.074 0.000 2.928 304 L HA 0.191 4.531 4.340 -0.000 0.000 0.246 304 L C 1.133 177.964 176.870 -0.065 0.000 1.239 304 L CA -0.094 54.688 54.840 -0.097 0.000 1.035 304 L CB 0.404 42.327 42.059 -0.226 0.000 1.360 304 L HN 0.194 nan 8.230 nan 0.000 0.529 305 D N -0.406 119.979 120.400 -0.024 0.000 2.349 305 D HA -0.143 4.497 4.640 -0.000 0.000 0.224 305 D C 0.681 177.006 176.300 0.043 0.000 1.029 305 D CA -0.351 53.640 54.000 -0.014 0.000 0.879 305 D CB 0.037 40.828 40.800 -0.015 0.000 0.906 305 D HN 0.088 nan 8.370 nan 0.000 0.528 306 F N 2.353 122.257 119.950 -0.077 0.000 2.557 306 F HA 0.179 4.706 4.527 -0.001 0.000 0.384 306 F C -1.573 174.200 175.800 -0.046 0.000 1.057 306 F CA -2.304 55.651 58.000 -0.074 0.000 1.169 306 F CB 1.069 40.024 39.000 -0.076 0.000 1.070 306 F HN -0.207 nan 8.300 nan 0.000 0.554 307 P HA -0.082 nan 4.420 nan 0.000 0.231 307 P C 0.222 177.305 177.300 -0.362 0.000 1.158 307 P CA 0.976 63.863 63.100 -0.356 0.000 0.763 307 P CB 0.288 31.802 31.700 -0.309 0.000 0.805 308 S N -2.067 113.261 115.700 -0.620 0.000 3.255 308 S HA 0.691 5.161 4.470 -0.000 0.000 0.305 308 S C -1.281 173.406 174.600 0.145 0.000 1.067 308 S CA -0.698 57.369 58.200 -0.222 0.000 0.966 308 S CB 0.829 63.919 63.200 -0.182 0.000 1.366 308 S HN -0.204 nan 8.310 nan 0.000 0.717 309 V N 0.242 120.319 119.914 0.271 0.000 3.098 309 V HA 0.671 4.791 4.120 -0.000 0.000 0.294 309 V C 0.015 176.232 176.094 0.204 0.000 1.351 309 V CA -0.008 62.431 62.300 0.232 0.000 0.999 309 V CB 1.254 33.085 31.823 0.013 0.000 1.104 309 V HN 1.151 nan 8.190 nan 0.000 0.438 310 G N 5.248 114.150 108.800 0.170 0.000 2.321 310 G HA2 0.301 4.260 3.960 -0.000 0.000 0.237 310 G HA3 0.301 4.260 3.960 -0.000 0.000 0.237 310 G C -1.165 173.753 174.900 0.030 0.000 1.282 310 G CA 0.030 45.200 45.100 0.118 0.000 0.886 310 G HN 0.710 nan 8.290 nan 0.000 0.528 311 P HA -0.182 nan 4.420 nan 0.000 0.218 311 P C 1.394 178.625 177.300 -0.115 0.000 1.149 311 P CA 1.125 64.262 63.100 0.061 0.000 0.817 311 P CB 0.253 32.138 31.700 0.308 0.000 0.785 312 Q N -1.080 118.383 119.800 -0.561 0.000 2.224 312 Q HA -0.177 4.163 4.340 -0.000 0.000 0.203 312 Q C 2.252 178.087 176.000 -0.274 0.000 0.970 312 Q CA 1.102 56.445 55.803 -0.767 0.000 0.865 312 Q CB -0.286 27.712 28.738 -1.235 0.000 0.922 312 Q HN 0.355 nan 8.270 nan 0.000 0.445 313 H N -0.680 118.302 119.070 -0.148 0.000 2.363 313 H HA -0.005 4.551 4.556 -0.000 0.000 0.301 313 H C 1.941 177.087 175.328 -0.304 0.000 1.074 313 H CA 1.332 57.317 56.048 -0.105 0.000 1.354 313 H CB -0.104 29.549 29.762 -0.181 0.000 1.397 313 H HN 0.427 nan 8.280 nan 0.000 0.516 314 A N 0.756 123.383 122.820 -0.322 0.000 1.933 314 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 314 A C 2.274 179.608 177.584 -0.417 0.000 1.175 314 A CA 1.487 53.114 52.037 -0.684 0.000 0.628 314 A CB -0.858 17.294 19.000 -1.414 0.000 0.814 314 A HN 0.467 nan 8.150 nan 0.000 0.444 315 Y N 0.361 120.582 120.300 -0.131 0.000 2.184 315 Y HA -0.058 4.492 4.550 -0.000 0.000 0.290 315 Y C 1.896 177.904 175.900 0.181 0.000 1.129 315 Y CA 1.574 59.834 58.100 0.267 0.000 1.144 315 Y CB -0.396 38.301 38.460 0.395 0.000 0.995 315 Y HN 0.187 nan 8.280 nan 0.000 0.513 316 L N 0.693 121.913 121.223 -0.004 0.000 2.127 316 L HA -0.268 4.071 4.340 -0.000 0.000 0.211 316 L C 2.538 179.424 176.870 0.027 0.000 1.089 316 L CA 1.808 56.631 54.840 -0.028 0.000 0.757 316 L CB -0.708 41.459 42.059 0.181 0.000 0.899 316 L HN 0.446 nan 8.230 nan 0.000 0.434 317 N N -0.157 118.604 118.700 0.102 0.000 2.106 317 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 317 N C 2.092 177.622 175.510 0.033 0.000 1.029 317 N CA 1.573 54.701 53.050 0.131 0.000 0.848 317 N CB 0.112 38.599 38.487 -0.000 0.000 1.007 317 N HN 0.351 nan 8.380 nan 0.000 0.423 318 S N 1.666 117.377 115.700 0.018 0.000 2.383 318 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 318 S C 2.126 176.719 174.600 -0.012 0.000 1.030 318 S CA 1.352 59.591 58.200 0.065 0.000 1.002 318 S CB -0.911 62.432 63.200 0.238 0.000 0.829 318 S HN 0.583 nan 8.310 nan 0.000 0.467 319 I N -2.239 118.251 120.570 -0.133 0.000 3.684 319 I HA 0.492 4.661 4.170 -0.000 0.000 0.304 319 I C 1.522 177.596 176.117 -0.070 0.000 1.278 319 I CA 0.299 61.522 61.300 -0.128 0.000 1.272 319 I CB -0.762 37.084 38.000 -0.258 0.000 1.029 319 I HN 0.428 nan 8.210 nan 0.000 0.458 320 G N 2.448 111.221 108.800 -0.045 0.000 2.148 320 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.254 320 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.254 320 G C 0.966 175.842 174.900 -0.039 0.000 0.981 320 G CA 0.623 45.709 45.100 -0.023 0.000 0.670 320 G HN 0.518 nan 8.290 nan 0.000 0.528 321 R N 0.625 121.094 120.500 -0.053 0.000 2.119 321 R HA 0.543 4.883 4.340 -0.000 0.000 0.222 321 R C 1.322 177.565 176.300 -0.096 0.000 1.088 321 R CA 2.193 58.258 56.100 -0.059 0.000 0.984 321 R CB -0.210 30.064 30.300 -0.044 0.000 0.884 321 R HN 1.181 nan 8.270 nan 0.000 0.447 322 A N -0.066 122.714 122.820 -0.066 0.000 2.401 322 A HA 0.574 4.894 4.320 -0.000 0.000 0.310 322 A C -1.568 175.925 177.584 -0.152 0.000 1.075 322 A CA -0.896 51.029 52.037 -0.185 0.000 0.746 322 A CB 1.242 20.150 19.000 -0.153 0.000 1.277 322 A HN 0.259 nan 8.150 nan 0.000 0.425 323 D N 0.463 120.659 120.400 -0.339 0.000 2.256 323 D HA 0.533 5.173 4.640 -0.000 0.000 0.246 323 D C -1.484 174.529 176.300 -0.479 0.000 1.042 323 D CA 0.434 54.298 54.000 -0.226 0.000 0.841 323 D CB 1.476 42.188 40.800 -0.146 0.000 1.223 323 D HN 0.410 nan 8.370 nan 0.000 0.470 324 Y N 0.006 120.272 120.300 -0.057 0.000 2.446 324 Y HA 0.456 5.005 4.550 -0.000 0.000 0.345 324 Y C 0.549 176.386 175.900 -0.105 0.000 0.984 324 Y CA -0.872 57.185 58.100 -0.072 0.000 1.058 324 Y CB 1.864 40.287 38.460 -0.060 0.000 1.220 324 Y HN 0.149 nan 8.280 nan 0.000 0.455 325 V N -1.183 118.709 119.914 -0.037 0.000 3.156 325 V HA 0.952 5.072 4.120 -0.000 0.000 0.310 325 V C -0.615 175.471 176.094 -0.013 0.000 1.234 325 V CA -1.089 61.168 62.300 -0.071 0.000 1.065 325 V CB 1.692 33.349 31.823 -0.276 0.000 1.088 325 V HN 0.750 nan 8.190 nan 0.000 0.451 326 S N 0.500 116.219 115.700 0.031 0.000 2.599 326 S HA 0.881 5.351 4.470 -0.000 0.000 0.287 326 S C -1.160 173.500 174.600 0.101 0.000 1.105 326 S CA -0.730 57.514 58.200 0.073 0.000 0.899 326 S CB 1.973 65.223 63.200 0.082 0.000 1.100 326 S HN 0.869 nan 8.310 nan 0.000 0.482 327 I N 2.551 123.212 120.570 0.152 0.000 2.533 327 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 327 I C 0.682 176.889 176.117 0.152 0.000 1.056 327 I CA -0.182 61.208 61.300 0.150 0.000 1.057 327 I CB 2.074 40.168 38.000 0.156 0.000 1.240 327 I HN 1.069 nan 8.210 nan 0.000 0.423 328 T N 0.716 115.316 114.554 0.077 0.000 2.788 328 T HA 0.187 4.537 4.350 -0.000 0.000 0.287 328 T C 0.900 175.612 174.700 0.019 0.000 1.007 328 T CA -0.364 61.782 62.100 0.076 0.000 1.005 328 T CB 1.215 70.129 68.868 0.075 0.000 1.012 328 T HN 0.446 nan 8.240 nan 0.000 0.530 329 D N 0.566 121.002 120.400 0.059 0.000 2.116 329 D HA -0.110 4.530 4.640 -0.000 0.000 0.193 329 D C 1.741 178.035 176.300 -0.010 0.000 0.998 329 D CA 1.447 55.463 54.000 0.027 0.000 0.836 329 D CB -0.341 40.517 40.800 0.097 0.000 0.951 329 D HN 0.620 nan 8.370 nan 0.000 0.449 330 D N 0.339 120.758 120.400 0.031 0.000 2.144 330 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 330 D C 1.936 178.231 176.300 -0.009 0.000 0.984 330 D CA 0.666 54.677 54.000 0.019 0.000 0.834 330 D CB -0.180 40.644 40.800 0.040 0.000 0.955 330 D HN 0.413 nan 8.370 nan 0.000 0.465 331 E N 0.491 120.678 120.200 -0.022 0.000 2.106 331 E HA -0.072 4.277 4.350 -0.000 0.000 0.192 331 E C 2.075 178.628 176.600 -0.078 0.000 0.984 331 E CA 0.858 57.239 56.400 -0.031 0.000 0.806 331 E CB 0.022 29.714 29.700 -0.014 0.000 0.750 331 E HN 0.178 nan 8.360 nan 0.000 0.458 332 A N 1.119 123.823 122.820 -0.194 0.000 1.898 332 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 332 A C 2.171 179.707 177.584 -0.081 0.000 1.181 332 A CA 0.879 52.743 52.037 -0.288 0.000 0.620 332 A CB -0.559 17.974 19.000 -0.778 0.000 0.819 332 A HN 0.118 nan 8.150 nan 0.000 0.442 333 L N -0.581 120.605 121.223 -0.063 0.000 2.046 333 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 333 L C 2.762 179.678 176.870 0.077 0.000 1.077 333 L CA 1.650 56.484 54.840 -0.009 0.000 0.747 333 L CB -0.419 41.620 42.059 -0.034 0.000 0.896 333 L HN 0.494 nan 8.230 nan 0.000 0.432 334 E N 0.625 120.852 120.200 0.045 0.000 2.077 334 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 334 E C 2.148 178.797 176.600 0.082 0.000 0.989 334 E CA 1.432 57.868 56.400 0.060 0.000 0.800 334 E CB 0.092 29.811 29.700 0.032 0.000 0.746 334 E HN 0.435 nan 8.360 nan 0.000 0.452 335 A N 0.618 123.477 122.820 0.066 0.000 1.933 335 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 335 A C 2.089 179.735 177.584 0.103 0.000 1.175 335 A CA 1.293 53.368 52.037 0.064 0.000 0.628 335 A CB -0.941 18.081 19.000 0.037 0.000 0.814 335 A HN 0.425 nan 8.150 nan 0.000 0.444 336 F N 0.900 120.843 119.950 -0.012 0.000 2.069 336 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 336 F C 2.145 177.946 175.800 0.003 0.000 1.113 336 F CA 2.305 60.304 58.000 -0.003 0.000 1.214 336 F CB -0.210 38.785 39.000 -0.007 0.000 0.978 336 F HN 0.133 nan 8.300 nan 0.000 0.474 337 K N -0.590 119.990 120.400 0.300 0.000 2.057 337 K HA -0.128 4.191 4.320 -0.000 0.000 0.207 337 K C 1.974 178.601 176.600 0.045 0.000 1.049 337 K CA 1.909 58.297 56.287 0.168 0.000 0.931 337 K CB -0.595 32.002 32.500 0.163 0.000 0.714 337 K HN 0.254 nan 8.250 nan 0.000 0.440 338 T N 1.744 116.344 114.554 0.077 0.000 2.746 338 T HA -0.118 4.231 4.350 -0.000 0.000 0.267 338 T C 1.723 176.488 174.700 0.108 0.000 1.039 338 T CA 0.954 63.138 62.100 0.139 0.000 1.142 338 T CB -0.153 68.789 68.868 0.123 0.000 0.866 338 T HN 0.064 nan 8.240 nan 0.000 0.444 339 L N 0.609 121.830 121.223 -0.004 0.000 2.093 339 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 339 L C 2.505 179.313 176.870 -0.104 0.000 1.085 339 L CA 1.390 56.201 54.840 -0.047 0.000 0.755 339 L CB -0.724 41.276 42.059 -0.098 0.000 0.904 339 L HN 0.308 nan 8.230 nan 0.000 0.435 340 C N -0.659 118.528 119.300 -0.189 0.000 2.413 340 C HA -0.171 4.289 4.460 -0.000 0.000 0.277 340 C C 2.922 177.826 174.990 -0.143 0.000 1.228 340 C CA 1.190 60.086 59.018 -0.202 0.000 1.731 340 C CB -0.987 26.609 27.740 -0.241 0.000 2.042 340 C HN 0.528 nan 8.230 nan 0.000 0.468 341 R N -0.661 119.743 120.500 -0.159 0.000 2.119 341 R HA -0.047 4.293 4.340 -0.000 0.000 0.222 341 R C 1.929 178.016 176.300 -0.354 0.000 1.088 341 R CA 1.018 56.962 56.100 -0.260 0.000 0.984 341 R CB -0.220 29.874 30.300 -0.343 0.000 0.884 341 R HN 0.674 nan 8.270 nan 0.000 0.447 342 H N -0.987 118.052 119.070 -0.052 0.000 2.582 342 H HA 0.145 4.701 4.556 -0.000 0.000 0.269 342 H C 0.776 176.072 175.328 -0.053 0.000 0.962 342 H CA 0.515 56.535 56.048 -0.048 0.000 1.230 342 H CB 0.967 30.702 29.762 -0.045 0.000 1.445 342 H HN 0.172 nan 8.280 nan 0.000 0.528 343 E N -0.498 119.718 120.200 0.026 0.000 2.606 343 E HA 0.143 4.493 4.350 -0.000 0.000 0.224 343 E C 1.023 177.601 176.600 -0.037 0.000 0.930 343 E CA 0.388 56.784 56.400 -0.007 0.000 1.125 343 E CB 1.239 30.931 29.700 -0.014 0.000 1.123 343 E HN 0.440 nan 8.360 nan 0.000 0.522 344 G N 2.313 111.078 108.800 -0.059 0.000 2.221 344 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.265 344 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.265 344 G C 0.152 175.008 174.900 -0.074 0.000 1.041 344 G CA 0.539 45.599 45.100 -0.067 0.000 0.807 344 G HN 0.238 nan 8.290 nan 0.000 0.502 345 I N 0.133 120.646 120.570 -0.095 0.000 2.466 345 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 345 I C 0.320 176.330 176.117 -0.179 0.000 1.026 345 I CA -1.082 60.156 61.300 -0.102 0.000 1.078 345 I CB 1.847 39.803 38.000 -0.073 0.000 1.249 345 I HN -0.055 nan 8.210 nan 0.000 0.429 346 I N 8.416 128.874 120.570 -0.188 0.000 2.291 346 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 346 I C -2.149 173.832 176.117 -0.228 0.000 1.050 346 I CA -1.661 59.446 61.300 -0.321 0.000 1.245 346 I CB 0.846 38.717 38.000 -0.214 0.000 1.405 346 I HN 0.237 nan 8.210 nan 0.000 0.478 347 P HA 0.269 nan 4.420 nan 0.000 0.284 347 P C -0.548 176.825 177.300 0.121 0.000 1.258 347 P CA -0.428 62.634 63.100 -0.064 0.000 0.824 347 P CB 1.504 33.171 31.700 -0.055 0.000 1.038 348 A N 2.740 125.646 122.820 0.143 0.000 2.445 348 A HA 0.108 4.428 4.320 -0.000 0.000 0.242 348 A C 1.698 179.431 177.584 0.248 0.000 1.075 348 A CA -0.293 51.859 52.037 0.191 0.000 0.777 348 A CB -0.623 18.454 19.000 0.129 0.000 1.013 348 A HN 0.649 nan 8.150 nan 0.000 0.493 349 L N 0.690 122.052 121.223 0.232 0.000 2.191 349 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 349 L C 2.284 179.314 176.870 0.266 0.000 1.103 349 L CA 1.523 56.487 54.840 0.207 0.000 0.769 349 L CB -0.399 41.707 42.059 0.079 0.000 0.908 349 L HN 0.871 nan 8.230 nan 0.000 0.438 350 E N -0.239 120.070 120.200 0.182 0.000 2.017 350 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 350 E C 2.280 178.986 176.600 0.177 0.000 0.997 350 E CA 1.648 58.126 56.400 0.129 0.000 0.804 350 E CB -0.181 29.552 29.700 0.055 0.000 0.757 350 E HN 0.271 nan 8.360 nan 0.000 0.448 351 S N 0.443 116.226 115.700 0.139 0.000 2.399 351 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 351 S C 2.016 176.700 174.600 0.139 0.000 1.022 351 S CA 0.995 59.261 58.200 0.111 0.000 0.983 351 S CB -0.245 63.005 63.200 0.084 0.000 0.803 351 S HN 0.116 nan 8.310 nan 0.000 0.480 352 S N 0.843 116.649 115.700 0.177 0.000 2.440 352 S HA -0.119 4.351 4.470 -0.000 0.000 0.238 352 S C 1.493 176.139 174.600 0.076 0.000 1.010 352 S CA 1.065 59.345 58.200 0.133 0.000 0.972 352 S CB -0.317 62.988 63.200 0.176 0.000 0.774 352 S HN 0.602 nan 8.310 nan 0.000 0.501 353 H N 1.282 120.389 119.070 0.061 0.000 2.389 353 H HA 0.167 4.723 4.556 -0.000 0.000 0.299 353 H C 2.314 177.682 175.328 0.067 0.000 1.081 353 H CA 1.269 57.349 56.048 0.053 0.000 1.345 353 H CB -0.404 29.375 29.762 0.027 0.000 1.393 353 H HN 0.404 nan 8.280 nan 0.000 0.520 354 A N 0.607 123.534 122.820 0.177 0.000 1.873 354 A HA -0.119 4.200 4.320 -0.000 0.000 0.215 354 A C 2.254 179.910 177.584 0.119 0.000 1.186 354 A CA 1.436 53.550 52.037 0.129 0.000 0.616 354 A CB -0.817 18.233 19.000 0.084 0.000 0.823 354 A HN 0.341 nan 8.150 nan 0.000 0.442 355 L N -0.024 121.252 121.223 0.087 0.000 2.042 355 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 355 L C 2.661 179.559 176.870 0.047 0.000 1.076 355 L CA 2.263 57.137 54.840 0.056 0.000 0.749 355 L CB -0.838 41.246 42.059 0.041 0.000 0.893 355 L HN 0.362 nan 8.230 nan 0.000 0.432 356 A N -1.362 121.490 122.820 0.052 0.000 1.908 356 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 356 A C 2.303 179.916 177.584 0.047 0.000 1.181 356 A CA 1.996 54.052 52.037 0.032 0.000 0.627 356 A CB -1.090 17.913 19.000 0.005 0.000 0.818 356 A HN 0.732 nan 8.150 nan 0.000 0.445 357 H N -0.307 118.772 119.070 0.017 0.000 2.389 357 H HA 0.135 4.691 4.556 -0.000 0.000 0.299 357 H C 2.146 177.476 175.328 0.004 0.000 1.081 357 H CA 1.553 57.610 56.048 0.015 0.000 1.345 357 H CB -0.215 29.562 29.762 0.025 0.000 1.393 357 H HN 0.395 nan 8.280 nan 0.000 0.520 358 A N 0.474 123.279 122.820 -0.024 0.000 1.902 358 A HA -0.088 4.231 4.320 -0.000 0.000 0.217 358 A C 2.443 179.963 177.584 -0.106 0.000 1.181 358 A CA 1.402 53.398 52.037 -0.068 0.000 0.623 358 A CB -0.801 18.199 19.000 0.000 0.000 0.818 358 A HN 0.472 nan 8.150 nan 0.000 0.443 359 L N -0.712 120.465 121.223 -0.076 0.000 2.131 359 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 359 L C 2.614 179.424 176.870 -0.101 0.000 1.092 359 L CA 1.843 56.638 54.840 -0.075 0.000 0.759 359 L CB -0.400 41.631 42.059 -0.046 0.000 0.903 359 L HN 0.480 nan 8.230 nan 0.000 0.435 360 K N 0.460 120.774 120.400 -0.143 0.000 2.057 360 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 360 K C 2.201 178.689 176.600 -0.187 0.000 1.050 360 K CA 1.236 57.429 56.287 -0.156 0.000 0.935 360 K CB -0.019 32.374 32.500 -0.178 0.000 0.715 360 K HN 0.167 nan 8.250 nan 0.000 0.439 361 M N 0.466 119.901 119.600 -0.275 0.000 2.149 361 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 361 M C 2.414 178.644 176.300 -0.117 0.000 1.064 361 M CA 1.690 56.868 55.300 -0.204 0.000 1.102 361 M CB -0.197 32.278 32.600 -0.209 0.000 1.369 361 M HN 0.336 nan 8.290 nan 0.000 0.408 362 M N 0.119 119.655 119.600 -0.106 0.000 2.098 362 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 362 M C 2.133 178.392 176.300 -0.068 0.000 1.072 362 M CA 1.816 57.070 55.300 -0.077 0.000 1.133 362 M CB -0.116 32.440 32.600 -0.074 0.000 1.344 362 M HN 0.065 nan 8.290 nan 0.000 0.414 363 R N 0.161 120.618 120.500 -0.071 0.000 2.096 363 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 363 R C 1.970 178.241 176.300 -0.049 0.000 1.127 363 R CA 1.799 57.865 56.100 -0.057 0.000 0.968 363 R CB -0.353 29.915 30.300 -0.054 0.000 0.861 363 R HN 0.583 nan 8.270 nan 0.000 0.440 364 E N 0.421 120.589 120.200 -0.054 0.000 2.208 364 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 364 E C 0.263 176.841 176.600 -0.036 0.000 0.988 364 E CA 0.805 57.180 56.400 -0.042 0.000 0.828 364 E CB 0.239 29.913 29.700 -0.044 0.000 0.763 364 E HN 0.389 nan 8.360 nan 0.000 0.478 365 Q N 0.064 119.840 119.800 -0.041 0.000 3.300 365 Q HA 0.126 4.465 4.340 -0.000 0.000 0.271 365 Q C -2.157 173.821 176.000 -0.036 0.000 0.926 365 Q CA -1.189 54.593 55.803 -0.034 0.000 0.788 365 Q CB 1.374 30.093 28.738 -0.032 0.000 1.385 365 Q HN 0.064 nan 8.270 nan 0.000 0.424 366 P HA -0.174 nan 4.420 nan 0.000 0.221 366 P C 0.369 177.651 177.300 -0.031 0.000 1.145 366 P CA 1.208 64.286 63.100 -0.036 0.000 0.795 366 P CB 0.541 32.220 31.700 -0.035 0.000 0.775 367 E N -0.249 119.936 120.200 -0.026 0.000 2.463 367 E HA 0.066 4.415 4.350 -0.000 0.000 0.193 367 E C 0.679 177.266 176.600 -0.020 0.000 1.041 367 E CA -0.087 56.300 56.400 -0.022 0.000 0.879 367 E CB 0.087 29.776 29.700 -0.018 0.000 0.997 367 E HN 0.364 nan 8.360 nan 0.000 0.478 368 K N 2.119 122.505 120.400 -0.023 0.000 2.312 368 K HA 0.054 4.374 4.320 -0.000 0.000 0.287 368 K C -0.098 176.489 176.600 -0.022 0.000 1.062 368 K CA -0.159 56.115 56.287 -0.022 0.000 0.934 368 K CB 0.604 33.089 32.500 -0.025 0.000 1.027 368 K HN -0.154 nan 8.250 nan 0.000 0.478 369 E N 4.929 125.119 120.200 -0.017 0.000 2.217 369 E HA -0.032 4.318 4.350 -0.000 0.000 0.279 369 E C -1.137 175.455 176.600 -0.014 0.000 1.068 369 E CA -0.065 56.327 56.400 -0.014 0.000 0.882 369 E CB 0.522 30.216 29.700 -0.010 0.000 1.039 369 E HN 0.624 nan 8.360 nan 0.000 0.418 370 Q N 3.630 123.422 119.800 -0.013 0.000 2.353 370 Q HA 0.372 4.712 4.340 -0.000 0.000 0.275 370 Q C -1.719 174.281 176.000 -0.001 0.000 1.029 370 Q CA -1.065 54.730 55.803 -0.013 0.000 0.848 370 Q CB 1.205 29.929 28.738 -0.023 0.000 1.390 370 Q HN 0.442 nan 8.270 nan 0.000 0.401 371 L N 3.512 124.737 121.223 0.005 0.000 2.276 371 L HA 0.535 4.875 4.340 -0.000 0.000 0.286 371 L C -1.816 175.065 176.870 0.018 0.000 1.024 371 L CA -0.356 54.505 54.840 0.035 0.000 0.826 371 L CB 0.994 43.075 42.059 0.036 0.000 1.211 371 L HN 0.725 nan 8.230 nan 0.000 0.422 372 L N 5.462 126.711 121.223 0.044 0.000 2.342 372 L HA 0.736 5.075 4.340 -0.000 0.000 0.271 372 L C -0.823 176.089 176.870 0.071 0.000 1.008 372 L CA -1.074 53.781 54.840 0.024 0.000 0.818 372 L CB 2.150 44.214 42.059 0.010 0.000 1.296 372 L HN 0.217 nan 8.230 nan 0.000 0.427 373 V N 2.946 122.879 119.914 0.032 0.000 2.487 373 V HA 0.414 4.534 4.120 -0.000 0.000 0.298 373 V C -0.222 175.908 176.094 0.060 0.000 1.028 373 V CA -0.626 61.713 62.300 0.066 0.000 0.860 373 V CB 2.310 34.145 31.823 0.020 0.000 0.991 373 V HN 0.426 nan 8.190 nan 0.000 0.427 374 V N 4.426 124.386 119.914 0.076 0.000 2.435 374 V HA 0.336 4.456 4.120 -0.000 0.000 0.290 374 V C 0.389 176.523 176.094 0.067 0.000 1.030 374 V CA -0.623 61.718 62.300 0.068 0.000 0.881 374 V CB 1.711 33.569 31.823 0.058 0.000 0.983 374 V HN 0.925 nan 8.190 nan 0.000 0.445 375 N N 3.969 122.703 118.700 0.056 0.000 2.402 375 N HA 0.162 4.901 4.740 -0.000 0.000 0.252 375 N C -0.534 174.989 175.510 0.022 0.000 1.118 375 N CA -0.693 52.379 53.050 0.036 0.000 0.945 375 N CB 0.602 39.087 38.487 -0.003 0.000 1.147 375 N HN 0.507 nan 8.380 nan 0.000 0.495 376 L N 4.902 126.147 121.223 0.036 0.000 2.387 376 L HA 0.081 4.420 4.340 -0.000 0.000 0.267 376 L C 1.613 178.507 176.870 0.040 0.000 1.197 376 L CA 0.168 55.030 54.840 0.037 0.000 1.070 376 L CB -0.064 42.018 42.059 0.037 0.000 1.349 376 L HN 0.579 nan 8.230 nan 0.000 0.422 377 S N 1.003 116.715 115.700 0.020 0.000 2.420 377 S HA 0.063 4.533 4.470 -0.000 0.000 0.237 377 S C 0.926 175.611 174.600 0.142 0.000 1.023 377 S CA 0.601 58.825 58.200 0.039 0.000 0.991 377 S CB -0.395 62.762 63.200 -0.072 0.000 0.792 377 S HN 0.687 nan 8.310 nan 0.000 0.488 378 G N 0.571 109.431 108.800 0.101 0.000 2.559 378 G HA2 0.551 4.510 3.960 -0.000 0.000 0.291 378 G HA3 0.551 4.510 3.960 -0.000 0.000 0.291 378 G C -1.368 173.571 174.900 0.066 0.000 1.424 378 G CA -1.241 43.915 45.100 0.092 0.000 0.786 378 G HN 0.484 nan 8.290 nan 0.000 0.485 379 R N -1.047 119.484 120.500 0.051 0.000 2.532 379 R HA 0.655 4.994 4.340 -0.000 0.000 0.272 379 R C 0.626 176.967 176.300 0.068 0.000 1.032 379 R CA -0.103 56.019 56.100 0.037 0.000 1.089 379 R CB 1.544 31.854 30.300 0.017 0.000 1.098 379 R HN 0.713 nan 8.270 nan 0.000 0.526 380 G N 0.354 109.203 108.800 0.081 0.000 3.502 380 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.267 380 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.267 380 G C 0.308 175.304 174.900 0.161 0.000 1.090 380 G CA -0.310 44.905 45.100 0.192 0.000 0.795 380 G HN 0.712 nan 8.290 nan 0.000 0.535 381 D N 1.883 122.321 120.400 0.064 0.000 2.182 381 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 381 D C 2.384 178.676 176.300 -0.013 0.000 0.986 381 D CA 1.121 55.129 54.000 0.013 0.000 0.847 381 D CB 0.149 40.945 40.800 -0.007 0.000 0.942 381 D HN 0.618 nan 8.370 nan 0.000 0.467 382 K N 0.501 120.920 120.400 0.031 0.000 2.365 382 K HA -0.075 4.244 4.320 -0.000 0.000 0.199 382 K C 0.818 177.443 176.600 0.042 0.000 1.045 382 K CA 1.012 57.324 56.287 0.043 0.000 0.962 382 K CB 0.219 32.756 32.500 0.062 0.000 0.759 382 K HN -0.052 nan 8.250 nan 0.000 0.469 383 D N 0.918 121.343 120.400 0.041 0.000 2.349 383 D HA 0.066 4.706 4.640 -0.000 0.000 0.214 383 D C 1.655 177.902 176.300 -0.088 0.000 1.063 383 D CA 0.008 54.002 54.000 -0.009 0.000 0.847 383 D CB 0.279 41.063 40.800 -0.026 0.000 0.933 383 D HN 0.118 nan 8.370 nan 0.000 0.513 384 I N 0.887 121.388 120.570 -0.115 0.000 2.113 384 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 384 I C 2.137 178.153 176.117 -0.168 0.000 1.064 384 I CA 1.333 62.520 61.300 -0.188 0.000 1.320 384 I CB -1.204 36.544 38.000 -0.419 0.000 1.028 384 I HN -0.039 nan 8.210 nan 0.000 0.406 385 F N 1.306 121.269 119.950 0.023 0.000 2.134 385 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 385 F C 2.780 178.602 175.800 0.037 0.000 1.097 385 F CA 1.540 59.546 58.000 0.010 0.000 1.264 385 F CB -1.864 37.124 39.000 -0.020 0.000 1.001 385 F HN 0.039 nan 8.300 nan 0.000 0.479 386 T N 0.009 114.663 114.554 0.167 0.000 2.684 386 T HA -0.153 4.196 4.350 -0.000 0.000 0.267 386 T C 2.272 176.979 174.700 0.011 0.000 1.036 386 T CA 1.683 63.828 62.100 0.074 0.000 1.148 386 T CB -0.670 68.206 68.868 0.013 0.000 0.863 386 T HN 0.059 nan 8.240 nan 0.000 0.436 387 V N 1.277 121.135 119.914 -0.093 0.000 2.427 387 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 387 V C 2.381 178.469 176.094 -0.009 0.000 1.051 387 V CA 1.664 63.869 62.300 -0.158 0.000 1.048 387 V CB -0.753 30.826 31.823 -0.406 0.000 0.666 387 V HN 0.614 nan 8.190 nan 0.000 0.456 388 H N 1.013 120.072 119.070 -0.018 0.000 2.270 388 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 388 H C 2.102 177.454 175.328 0.040 0.000 1.077 388 H CA 2.397 58.464 56.048 0.031 0.000 1.294 388 H CB -0.269 29.539 29.762 0.078 0.000 1.371 388 H HN 0.419 nan 8.280 nan 0.000 0.491 389 D N 0.446 121.026 120.400 0.301 0.000 2.158 389 D HA -0.133 4.506 4.640 -0.000 0.000 0.197 389 D C 2.503 178.840 176.300 0.061 0.000 0.995 389 D CA 1.346 55.465 54.000 0.199 0.000 0.846 389 D CB -0.222 40.676 40.800 0.165 0.000 0.941 389 D HN 0.457 nan 8.370 nan 0.000 0.456 390 I N 0.036 120.626 120.570 0.034 0.000 2.133 390 I HA -0.209 3.960 4.170 -0.000 0.000 0.238 390 I C 2.257 178.359 176.117 -0.025 0.000 1.074 390 I CA 0.717 62.022 61.300 0.008 0.000 1.342 390 I CB -0.260 37.742 38.000 0.003 0.000 1.053 390 I HN 0.006 nan 8.210 nan 0.000 0.404 391 L N 1.107 122.295 121.223 -0.058 0.000 2.129 391 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 391 L C 3.090 179.900 176.870 -0.101 0.000 1.087 391 L CA 1.887 56.680 54.840 -0.079 0.000 0.757 391 L CB -1.040 40.957 42.059 -0.104 0.000 0.896 391 L HN 0.300 nan 8.230 nan 0.000 0.434 392 K N 0.311 120.627 120.400 -0.141 0.000 2.007 392 K HA 0.072 4.392 4.320 -0.000 0.000 0.206 392 K C 2.163 178.738 176.600 -0.041 0.000 1.047 392 K CA 1.161 57.380 56.287 -0.115 0.000 0.937 392 K CB -1.239 31.189 32.500 -0.120 0.000 0.718 392 K HN 0.370 nan 8.250 nan 0.000 0.438 393 A N 0.819 123.629 122.820 -0.017 0.000 2.225 393 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 393 A C 2.129 179.709 177.584 -0.008 0.000 1.164 393 A CA 1.341 53.377 52.037 -0.002 0.000 0.710 393 A CB -0.272 18.735 19.000 0.011 0.000 0.780 393 A HN 0.539 nan 8.150 nan 0.000 0.473 394 R N -1.643 118.848 120.500 -0.016 0.000 2.437 394 R HA 0.339 4.678 4.340 -0.000 0.000 0.257 394 R C 1.021 177.311 176.300 -0.017 0.000 0.927 394 R CA 0.380 56.472 56.100 -0.014 0.000 1.078 394 R CB 0.292 30.585 30.300 -0.011 0.000 1.161 394 R HN 0.573 nan 8.270 nan 0.000 0.529 395 G N 0.704 109.490 108.800 -0.023 0.000 2.796 395 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.226 395 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.226 395 G C -0.438 174.448 174.900 -0.023 0.000 1.381 395 G CA -0.182 44.905 45.100 -0.021 0.000 0.867 395 G HN 0.491 nan 8.290 nan 0.000 0.552 396 E N 0.000 120.189 120.200 -0.018 0.000 2.725 396 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 396 E CA 0.000 nan 56.400 nan 0.000 0.976 396 E CB 0.000 nan 29.700 nan 0.000 0.812 396 E HN 0.000 nan 8.360 nan 0.000 0.440