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 1k3u_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 KARG 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 0.000 174.680 174.700 -0.033 0.000 1.109 2 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 2 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 3 T N -0.099 114.433 114.554 -0.035 0.000 2.841 3 T HA 0.692 5.042 4.350 -0.000 0.000 0.296 3 T C 0.915 175.609 174.700 -0.010 0.000 1.166 3 T CA -1.020 61.074 62.100 -0.010 0.000 1.007 3 T CB 1.089 69.948 68.868 -0.015 0.000 1.253 3 T HN 0.329 nan 8.240 nan 0.000 0.511 4 L N -0.443 120.793 121.223 0.022 0.000 2.209 4 L HA 0.341 4.681 4.340 -0.000 0.000 0.207 4 L C 0.360 177.236 176.870 0.010 0.000 1.094 4 L CA 0.698 55.545 54.840 0.012 0.000 0.790 4 L CB -0.243 41.829 42.059 0.022 0.000 0.932 4 L HN 0.391 nan 8.230 nan 0.000 0.447 5 L N -0.933 120.316 121.223 0.042 0.000 2.323 5 L HA 0.350 4.690 4.340 -0.000 0.000 0.265 5 L C -0.224 176.543 176.870 -0.171 0.000 1.012 5 L CA -0.896 53.949 54.840 0.008 0.000 0.820 5 L CB 1.366 43.515 42.059 0.150 0.000 1.334 5 L HN -0.089 nan 8.230 nan 0.000 0.427 6 N N 1.996 120.564 118.700 -0.221 0.000 2.452 6 N HA 0.132 4.871 4.740 -0.000 0.000 0.266 6 N C -2.010 173.129 175.510 -0.618 0.000 1.175 6 N CA -1.382 51.467 53.050 -0.334 0.000 0.945 6 N CB 1.340 39.649 38.487 -0.296 0.000 1.063 6 N HN 0.281 nan 8.380 nan 0.000 0.472 7 P HA 0.086 nan 4.420 nan 0.000 0.245 7 P C -0.794 176.106 177.300 -0.667 0.000 1.212 7 P CA 0.710 63.237 63.100 -0.954 0.000 0.774 7 P CB 0.033 31.305 31.700 -0.714 0.000 0.999 8 Y N -1.042 118.979 120.300 -0.466 0.000 2.468 8 Y HA 0.492 5.042 4.550 -0.000 0.000 0.342 8 Y C 0.033 175.565 175.900 -0.613 0.000 1.021 8 Y CA -0.899 57.008 58.100 -0.322 0.000 1.079 8 Y CB 1.249 39.592 38.460 -0.194 0.000 1.226 8 Y HN -0.298 nan 8.280 nan 0.000 0.460 9 F N 2.079 122.061 119.950 0.053 0.000 2.359 9 F HA 0.508 5.035 4.527 -0.000 0.000 0.370 9 F C 0.877 176.547 175.800 -0.217 0.000 1.077 9 F CA -0.368 57.482 58.000 -0.251 0.000 1.136 9 F CB 0.738 39.712 39.000 -0.043 0.000 1.387 9 F HN 0.783 nan 8.300 nan 0.000 0.468 10 G N 2.277 110.896 108.800 -0.302 0.000 2.583 10 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.292 10 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.292 10 G C 1.112 176.017 174.900 0.008 0.000 1.203 10 G CA 0.582 45.696 45.100 0.024 0.000 0.987 10 G HN 0.618 nan 8.290 nan 0.000 0.554 11 E N 0.194 120.295 120.200 -0.165 0.000 2.481 11 E HA 0.178 4.527 4.350 -0.000 0.000 0.195 11 E C 0.025 176.546 176.600 -0.132 0.000 1.047 11 E CA -0.033 56.169 56.400 -0.329 0.000 0.867 11 E CB -0.013 29.337 29.700 -0.583 0.000 0.858 11 E HN 0.307 nan 8.360 nan 0.000 0.513 12 F N -0.243 119.964 119.950 0.429 0.000 2.425 12 F HA 0.564 5.091 4.527 -0.000 0.000 0.331 12 F C 1.212 177.235 175.800 0.371 0.000 1.085 12 F CA 0.387 58.623 58.000 0.394 0.000 1.028 12 F CB 1.888 41.076 39.000 0.312 0.000 1.177 12 F HN 0.069 nan 8.300 nan 0.000 0.487 13 G N 0.553 109.587 108.800 0.390 0.000 2.456 13 G HA2 0.447 4.407 3.960 -0.000 0.000 0.204 13 G HA3 0.447 4.407 3.960 -0.000 0.000 0.204 13 G C -0.074 174.667 174.900 -0.264 0.000 1.193 13 G CA -0.073 45.068 45.100 0.069 0.000 1.220 13 G HN 1.916 nan 8.290 nan 0.000 0.565 14 G N -1.309 106.982 108.800 -0.849 0.000 2.660 14 G HA2 0.345 4.305 3.960 -0.000 0.000 0.247 14 G HA3 0.345 4.305 3.960 -0.000 0.000 0.247 14 G C -0.159 174.568 174.900 -0.288 0.000 1.328 14 G CA 0.428 45.026 45.100 -0.838 0.000 0.884 14 G HN 1.594 nan 8.290 nan 0.000 0.531 15 M N 0.336 119.731 119.600 -0.342 0.000 2.389 15 M HA 0.333 4.813 4.480 -0.000 0.000 0.206 15 M C -1.150 175.030 176.300 -0.200 0.000 0.976 15 M CA -0.089 55.112 55.300 -0.164 0.000 0.648 15 M CB 1.253 33.781 32.600 -0.120 0.000 1.474 15 M HN 0.411 nan 8.290 nan 0.000 0.398 16 Y N 1.729 122.029 120.300 0.001 0.000 2.736 16 Y HA 0.402 4.952 4.550 -0.000 0.000 0.339 16 Y C 0.323 176.229 175.900 0.010 0.000 1.301 16 Y CA -0.735 57.379 58.100 0.023 0.000 1.676 16 Y CB 0.095 38.583 38.460 0.047 0.000 1.725 16 Y HN 0.318 nan 8.280 nan 0.000 0.466 17 V N -0.938 119.026 119.914 0.083 0.000 2.960 17 V HA 0.752 4.872 4.120 -0.000 0.000 0.315 17 V C -2.618 173.493 176.094 0.028 0.000 1.087 17 V CA -3.366 58.967 62.300 0.055 0.000 0.982 17 V CB 1.623 33.460 31.823 0.024 0.000 1.039 17 V HN 0.141 nan 8.190 nan 0.000 0.437 18 P HA 0.155 nan 4.420 nan 0.000 0.267 18 P C 0.455 177.728 177.300 -0.045 0.000 1.200 18 P CA 0.105 63.205 63.100 0.000 0.000 0.772 18 P CB 0.559 32.260 31.700 0.002 0.000 0.855 19 Q N 2.404 122.179 119.800 -0.042 0.000 2.173 19 Q HA -0.211 4.129 4.340 -0.000 0.000 0.208 19 Q C 1.584 177.513 176.000 -0.118 0.000 0.989 19 Q CA 1.647 57.409 55.803 -0.069 0.000 0.872 19 Q CB -0.930 27.780 28.738 -0.047 0.000 0.909 19 Q HN 0.458 nan 8.270 nan 0.000 0.420 20 I N -0.533 119.968 120.570 -0.115 0.000 2.530 20 I HA -0.178 3.992 4.170 -0.000 0.000 0.257 20 I C 1.428 177.320 176.117 -0.375 0.000 1.179 20 I CA 1.191 62.383 61.300 -0.180 0.000 1.440 20 I CB -0.002 37.946 38.000 -0.087 0.000 1.087 20 I HN 0.299 nan 8.210 nan 0.000 0.440 21 L N -0.784 120.243 121.223 -0.327 0.000 2.567 21 L HA 0.011 4.351 4.340 -0.000 0.000 0.225 21 L C 2.127 178.754 176.870 -0.404 0.000 1.119 21 L CA -0.070 54.483 54.840 -0.478 0.000 0.871 21 L CB -0.241 41.645 42.059 -0.290 0.000 1.036 21 L HN 0.199 nan 8.230 nan 0.000 0.459 22 M N 0.087 119.523 119.600 -0.273 0.000 2.117 22 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 22 M C -0.206 175.962 176.300 -0.220 0.000 1.065 22 M CA 1.954 57.137 55.300 -0.195 0.000 1.114 22 M CB -2.042 30.478 32.600 -0.134 0.000 1.361 22 M HN 0.028 nan 8.290 nan 0.000 0.408 23 P HA -0.090 nan 4.420 nan 0.000 0.216 23 P C 1.317 178.474 177.300 -0.238 0.000 1.150 23 P CA 1.946 64.912 63.100 -0.224 0.000 0.837 23 P CB -0.224 31.341 31.700 -0.225 0.000 0.786 24 A N -0.535 122.026 122.820 -0.432 0.000 1.902 24 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 24 A C 2.204 179.718 177.584 -0.117 0.000 1.181 24 A CA 1.495 53.314 52.037 -0.364 0.000 0.623 24 A CB -1.650 16.800 19.000 -0.917 0.000 0.818 24 A HN 0.119 nan 8.150 nan 0.000 0.443 25 L N -0.440 120.706 121.223 -0.128 0.000 2.046 25 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 25 L C 2.285 179.130 176.870 -0.043 0.000 1.077 25 L CA 1.218 56.052 54.840 -0.010 0.000 0.747 25 L CB -0.659 41.399 42.059 -0.002 0.000 0.896 25 L HN 0.378 nan 8.230 nan 0.000 0.432 26 N N -0.227 118.440 118.700 -0.055 0.000 2.216 26 N HA -0.202 4.538 4.740 -0.000 0.000 0.183 26 N C 1.827 177.321 175.510 -0.026 0.000 1.017 26 N CA 0.967 53.996 53.050 -0.036 0.000 0.861 26 N CB -0.138 38.323 38.487 -0.043 0.000 0.986 26 N HN 0.426 nan 8.380 nan 0.000 0.428 27 Q N 0.499 120.287 119.800 -0.019 0.000 2.084 27 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 27 Q C 2.046 178.055 176.000 0.016 0.000 0.978 27 Q CA 1.076 56.884 55.803 0.008 0.000 0.844 27 Q CB -0.118 28.641 28.738 0.035 0.000 0.898 27 Q HN 0.218 nan 8.270 nan 0.000 0.426 28 L N 1.250 122.490 121.223 0.029 0.000 2.046 28 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 28 L C 2.269 179.104 176.870 -0.059 0.000 1.077 28 L CA 2.201 57.041 54.840 0.000 0.000 0.747 28 L CB -0.612 41.458 42.059 0.020 0.000 0.896 28 L HN 0.339 nan 8.230 nan 0.000 0.432 29 E N -0.513 119.634 120.200 -0.089 0.000 2.051 29 E HA -0.321 4.029 4.350 -0.000 0.000 0.192 29 E C 2.062 178.671 176.600 0.016 0.000 0.991 29 E CA 1.395 57.757 56.400 -0.065 0.000 0.799 29 E CB -0.090 29.568 29.700 -0.069 0.000 0.748 29 E HN 0.680 nan 8.360 nan 0.000 0.449 30 E N 0.706 120.902 120.200 -0.008 0.000 2.085 30 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 30 E C 1.776 178.350 176.600 -0.042 0.000 0.994 30 E CA 1.716 58.103 56.400 -0.021 0.000 0.801 30 E CB -0.390 29.298 29.700 -0.021 0.000 0.743 30 E HN 0.295 nan 8.360 nan 0.000 0.453 31 A N -0.080 122.720 122.820 -0.033 0.000 1.933 31 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 31 A C 2.160 179.671 177.584 -0.121 0.000 1.175 31 A CA 1.350 53.346 52.037 -0.068 0.000 0.628 31 A CB -0.960 18.015 19.000 -0.042 0.000 0.814 31 A HN 0.508 nan 8.150 nan 0.000 0.444 32 F N 0.733 120.555 119.950 -0.215 0.000 2.113 32 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 32 F C 2.179 177.845 175.800 -0.224 0.000 1.103 32 F CA 1.867 59.714 58.000 -0.255 0.000 1.248 32 F CB -0.461 38.371 39.000 -0.280 0.000 0.999 32 F HN 0.015 nan 8.300 nan 0.000 0.475 33 V N -0.457 119.259 119.914 -0.331 0.000 2.343 33 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 33 V C 2.708 178.599 176.094 -0.338 0.000 1.051 33 V CA 2.035 64.115 62.300 -0.367 0.000 1.036 33 V CB -1.099 30.642 31.823 -0.137 0.000 0.654 33 V HN 0.532 nan 8.190 nan 0.000 0.451 34 S N -0.142 115.404 115.700 -0.257 0.000 2.356 34 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 34 S C 2.149 176.569 174.600 -0.300 0.000 1.032 34 S CA 1.706 59.774 58.200 -0.220 0.000 1.005 34 S CB -0.365 62.743 63.200 -0.153 0.000 0.867 34 S HN 0.619 nan 8.310 nan 0.000 0.449 35 A N 1.017 123.550 122.820 -0.478 0.000 1.933 35 A HA -0.089 4.230 4.320 -0.000 0.000 0.218 35 A C 2.179 179.449 177.584 -0.525 0.000 1.175 35 A CA 1.457 53.036 52.037 -0.765 0.000 0.628 35 A CB -0.664 17.411 19.000 -1.541 0.000 0.814 35 A HN 0.562 nan 8.150 nan 0.000 0.444 36 Q N -0.202 119.284 119.800 -0.523 0.000 2.291 36 Q HA -0.058 4.281 4.340 -0.000 0.000 0.205 36 Q C 1.199 177.105 176.000 -0.158 0.000 0.970 36 Q CA 1.271 56.878 55.803 -0.327 0.000 0.876 36 Q CB -0.164 28.248 28.738 -0.544 0.000 0.935 36 Q HN 0.725 nan 8.270 nan 0.000 0.455 37 K N 0.531 120.831 120.400 -0.168 0.000 2.374 37 K HA 0.027 4.347 4.320 -0.000 0.000 0.196 37 K C -0.057 176.518 176.600 -0.042 0.000 1.023 37 K CA -0.087 56.149 56.287 -0.085 0.000 1.103 37 K CB 0.537 32.982 32.500 -0.090 0.000 0.848 37 K HN -0.057 nan 8.250 nan 0.000 0.528 38 D N 1.635 122.017 120.400 -0.030 0.000 2.443 38 D HA 0.075 4.715 4.640 -0.000 0.000 0.221 38 D C -1.586 174.766 176.300 0.088 0.000 1.097 38 D CA -2.524 51.488 54.000 0.020 0.000 0.865 38 D CB 1.435 42.242 40.800 0.013 0.000 1.034 38 D HN -0.084 nan 8.370 nan 0.000 0.511 39 P HA -0.138 nan 4.420 nan 0.000 0.220 39 P C 0.812 178.165 177.300 0.087 0.000 1.148 39 P CA 0.876 64.020 63.100 0.074 0.000 0.803 39 P CB 0.683 32.408 31.700 0.041 0.000 0.782 40 E N -0.880 119.372 120.200 0.087 0.000 2.072 40 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 40 E C 1.908 178.572 176.600 0.108 0.000 0.985 40 E CA 0.683 57.129 56.400 0.076 0.000 0.801 40 E CB -0.606 29.131 29.700 0.061 0.000 0.750 40 E HN 0.178 nan 8.360 nan 0.000 0.452 41 F N 1.920 121.875 119.950 0.008 0.000 2.095 41 F HA -0.258 4.268 4.527 -0.000 0.000 0.298 41 F C 2.310 178.146 175.800 0.062 0.000 1.104 41 F CA 1.397 59.404 58.000 0.012 0.000 1.232 41 F CB 0.121 39.118 39.000 -0.005 0.000 0.987 41 F HN -0.066 nan 8.300 nan 0.000 0.475 42 Q N 0.433 120.413 119.800 0.301 0.000 2.084 42 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 42 Q C 2.506 178.563 176.000 0.094 0.000 0.978 42 Q CA 1.509 57.456 55.803 0.241 0.000 0.844 42 Q CB -1.137 27.727 28.738 0.211 0.000 0.898 42 Q HN 0.550 nan 8.270 nan 0.000 0.426 43 A N 0.776 123.627 122.820 0.051 0.000 1.930 43 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 43 A C 2.106 179.676 177.584 -0.025 0.000 1.175 43 A CA 1.634 53.676 52.037 0.009 0.000 0.627 43 A CB -0.517 18.488 19.000 0.009 0.000 0.815 43 A HN 0.420 nan 8.150 nan 0.000 0.443 44 Q N -1.798 117.968 119.800 -0.056 0.000 2.079 44 Q HA -0.171 4.168 4.340 -0.000 0.000 0.200 44 Q C 1.863 177.816 176.000 -0.079 0.000 0.974 44 Q CA 1.698 57.441 55.803 -0.100 0.000 0.840 44 Q CB -0.272 28.363 28.738 -0.171 0.000 0.898 44 Q HN 0.585 nan 8.270 nan 0.000 0.430 45 F N 0.768 120.507 119.950 -0.353 0.000 2.113 45 F HA -0.040 4.487 4.527 -0.000 0.000 0.297 45 F C 2.051 177.744 175.800 -0.178 0.000 1.103 45 F CA 1.259 59.054 58.000 -0.341 0.000 1.248 45 F CB -1.008 37.734 39.000 -0.430 0.000 0.999 45 F HN 0.160 nan 8.300 nan 0.000 0.475 46 A N -0.217 122.521 122.820 -0.137 0.000 1.940 46 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 46 A C 1.962 179.470 177.584 -0.126 0.000 1.176 46 A CA 2.074 53.991 52.037 -0.199 0.000 0.631 46 A CB -1.249 17.686 19.000 -0.107 0.000 0.814 46 A HN 0.487 nan 8.150 nan 0.000 0.446 47 D N -0.379 119.978 120.400 -0.073 0.000 2.117 47 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 47 D C 1.816 178.099 176.300 -0.028 0.000 0.982 47 D CA 1.182 55.154 54.000 -0.046 0.000 0.828 47 D CB -0.170 40.608 40.800 -0.038 0.000 0.967 47 D HN 0.424 nan 8.370 nan 0.000 0.464 48 L N -0.119 121.091 121.223 -0.022 0.000 2.093 48 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 48 L C 2.507 179.416 176.870 0.065 0.000 1.085 48 L CA 0.498 55.358 54.840 0.033 0.000 0.755 48 L CB -0.322 41.751 42.059 0.023 0.000 0.904 48 L HN 0.193 nan 8.230 nan 0.000 0.435 49 L N -0.168 121.022 121.223 -0.056 0.000 2.093 49 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 49 L C 2.695 179.539 176.870 -0.044 0.000 1.085 49 L CA 1.253 56.044 54.840 -0.083 0.000 0.755 49 L CB -0.364 41.520 42.059 -0.291 0.000 0.904 49 L HN 0.260 nan 8.230 nan 0.000 0.435 50 K N 0.069 120.437 120.400 -0.054 0.000 2.007 50 K HA -0.098 4.221 4.320 -0.000 0.000 0.206 50 K C 1.601 178.190 176.600 -0.018 0.000 1.047 50 K CA 1.321 57.585 56.287 -0.039 0.000 0.937 50 K CB 0.136 32.610 32.500 -0.044 0.000 0.718 50 K HN 0.262 nan 8.250 nan 0.000 0.438 51 N N -0.745 117.957 118.700 0.004 0.000 2.353 51 N HA -0.056 4.684 4.740 -0.000 0.000 0.185 51 N C 0.940 176.472 175.510 0.038 0.000 1.098 51 N CA 0.473 53.528 53.050 0.009 0.000 0.872 51 N CB 0.418 38.911 38.487 0.010 0.000 0.970 51 N HN 0.290 nan 8.380 nan 0.000 0.467 52 Y N 0.718 120.969 120.300 -0.081 0.000 2.576 52 Y HA 0.392 4.942 4.550 -0.000 0.000 0.282 52 Y C 2.118 177.943 175.900 -0.126 0.000 1.139 52 Y CA 0.613 58.642 58.100 -0.118 0.000 1.265 52 Y CB -0.204 38.200 38.460 -0.093 0.000 1.376 52 Y HN -0.062 nan 8.280 nan 0.000 0.511 53 A N -0.215 122.602 122.820 -0.005 0.000 2.072 53 A HA 0.326 4.646 4.320 -0.000 0.000 0.216 53 A C 1.788 179.350 177.584 -0.037 0.000 1.156 53 A CA 1.095 53.119 52.037 -0.021 0.000 0.701 53 A CB -1.140 17.927 19.000 0.111 0.000 0.816 53 A HN 1.089 nan 8.150 nan 0.000 0.458 54 G N -0.924 107.848 108.800 -0.046 0.000 2.131 54 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.223 54 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.223 54 G C 0.199 175.087 174.900 -0.020 0.000 0.990 54 G CA 0.062 45.139 45.100 -0.038 0.000 0.671 54 G HN 0.562 nan 8.290 nan 0.000 0.521 55 R N 0.792 121.278 120.500 -0.022 0.000 2.694 55 R HA 0.371 4.711 4.340 -0.000 0.000 0.268 55 R C -1.956 174.327 176.300 -0.028 0.000 1.061 55 R CA -0.851 55.234 56.100 -0.026 0.000 1.133 55 R CB 0.399 30.669 30.300 -0.050 0.000 1.020 55 R HN 0.230 nan 8.270 nan 0.000 0.475 56 P HA 0.058 nan 4.420 nan 0.000 0.276 56 P C -0.449 176.851 177.300 0.000 0.000 1.244 56 P CA -0.371 62.721 63.100 -0.012 0.000 0.801 56 P CB 0.790 32.484 31.700 -0.010 0.000 1.006 57 T N -1.707 112.854 114.554 0.012 0.000 2.899 57 T HA 0.599 4.948 4.350 -0.000 0.000 0.284 57 T C 0.461 175.178 174.700 0.027 0.000 1.004 57 T CA -0.784 61.329 62.100 0.022 0.000 1.043 57 T CB 0.600 69.488 68.868 0.033 0.000 1.013 57 T HN 0.523 nan 8.240 nan 0.000 0.518 58 A N 1.356 124.195 122.820 0.031 0.000 2.406 58 A HA 0.543 4.863 4.320 -0.000 0.000 0.243 58 A C -0.192 177.428 177.584 0.060 0.000 1.082 58 A CA -0.635 51.427 52.037 0.041 0.000 0.786 58 A CB -0.169 18.855 19.000 0.039 0.000 1.029 58 A HN 0.927 nan 8.150 nan 0.000 0.495 59 L N 1.457 122.726 121.223 0.078 0.000 2.316 59 L HA 0.524 4.864 4.340 -0.000 0.000 0.280 59 L C -0.268 176.730 176.870 0.214 0.000 1.006 59 L CA 0.304 55.217 54.840 0.120 0.000 0.836 59 L CB 1.686 43.779 42.059 0.056 0.000 1.221 59 L HN 0.627 nan 8.230 nan 0.000 0.418 60 T N 4.366 119.043 114.554 0.206 0.000 2.794 60 T HA 0.344 4.693 4.350 -0.000 0.000 0.280 60 T C -0.391 174.347 174.700 0.064 0.000 0.987 60 T CA -0.496 61.685 62.100 0.135 0.000 0.993 60 T CB 1.177 70.077 68.868 0.053 0.000 0.939 60 T HN 0.497 nan 8.240 nan 0.000 0.449 61 K N 1.519 121.853 120.400 -0.110 0.000 2.174 61 K HA 0.396 4.716 4.320 -0.000 0.000 0.275 61 K C -0.834 175.604 176.600 -0.272 0.000 1.015 61 K CA -0.616 55.333 56.287 -0.563 0.000 0.933 61 K CB 0.509 32.644 32.500 -0.607 0.000 1.025 61 K HN 0.603 nan 8.250 nan 0.000 0.463 62 C N 5.075 124.218 119.300 -0.262 0.000 2.503 62 C HA 0.222 4.682 4.460 -0.000 0.000 0.356 62 C C 1.075 175.983 174.990 -0.136 0.000 1.168 62 C CA -0.629 58.303 59.018 -0.143 0.000 1.655 62 C CB -0.742 26.938 27.740 -0.100 0.000 1.660 62 C HN 0.939 nan 8.230 nan 0.000 0.484 63 Q N 0.706 120.430 119.800 -0.127 0.000 2.172 63 Q HA -0.119 4.220 4.340 -0.000 0.000 0.200 63 Q C 1.658 177.612 176.000 -0.076 0.000 0.964 63 Q CA 1.121 56.862 55.803 -0.103 0.000 0.855 63 Q CB 0.090 28.778 28.738 -0.084 0.000 0.918 63 Q HN 0.658 nan 8.270 nan 0.000 0.444 64 N N 1.169 119.837 118.700 -0.053 0.000 2.104 64 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 64 N C 1.743 177.196 175.510 -0.095 0.000 1.024 64 N CA 1.096 54.124 53.050 -0.036 0.000 0.853 64 N CB -0.166 38.343 38.487 0.036 0.000 1.008 64 N HN 0.275 nan 8.380 nan 0.000 0.424 65 I N 0.733 121.245 120.570 -0.097 0.000 2.286 65 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 65 I C 1.729 177.762 176.117 -0.140 0.000 1.115 65 I CA 1.393 62.605 61.300 -0.147 0.000 1.392 65 I CB -0.375 37.571 38.000 -0.091 0.000 1.065 65 I HN 0.263 nan 8.210 nan 0.000 0.418 66 T N -1.408 113.081 114.554 -0.109 0.000 3.107 66 T HA 0.386 4.736 4.350 -0.000 0.000 0.249 66 T C 0.788 175.438 174.700 -0.083 0.000 1.096 66 T CA -0.148 61.896 62.100 -0.093 0.000 1.012 66 T CB -0.248 68.568 68.868 -0.086 0.000 0.977 66 T HN 0.194 nan 8.240 nan 0.000 0.527 67 A N 0.738 123.506 122.820 -0.086 0.000 2.567 67 A HA 0.502 4.822 4.320 -0.000 0.000 0.240 67 A C 1.718 179.265 177.584 -0.062 0.000 1.053 67 A CA 0.346 52.342 52.037 -0.068 0.000 0.755 67 A CB -1.107 17.856 19.000 -0.062 0.000 0.978 67 A HN 1.514 nan 8.150 nan 0.000 0.507 68 G N 1.496 110.267 108.800 -0.048 0.000 2.176 68 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.253 68 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.253 68 G C 0.520 175.395 174.900 -0.040 0.000 0.979 68 G CA 1.162 46.237 45.100 -0.041 0.000 0.641 68 G HN 2.313 nan 8.290 nan 0.000 0.530 69 T N -3.340 111.187 114.554 -0.045 0.000 2.910 69 T HA 0.725 5.075 4.350 -0.000 0.000 0.287 69 T C 0.660 175.338 174.700 -0.037 0.000 1.050 69 T CA -0.593 61.482 62.100 -0.042 0.000 1.011 69 T CB 1.691 70.529 68.868 -0.050 0.000 1.195 69 T HN 0.122 nan 8.240 nan 0.000 0.540 70 R N 0.112 120.592 120.500 -0.032 0.000 2.515 70 R HA 0.242 4.582 4.340 -0.000 0.000 0.294 70 R C -0.144 176.140 176.300 -0.026 0.000 1.021 70 R CA -0.257 55.827 56.100 -0.026 0.000 1.081 70 R CB 0.179 30.467 30.300 -0.020 0.000 1.263 70 R HN 0.557 nan 8.270 nan 0.000 0.557 71 T N 1.098 115.631 114.554 -0.035 0.000 2.806 71 T HA 0.191 4.541 4.350 -0.000 0.000 0.290 71 T C 0.143 174.820 174.700 -0.038 0.000 0.966 71 T CA 0.287 62.367 62.100 -0.034 0.000 1.060 71 T CB 1.790 70.631 68.868 -0.045 0.000 0.927 71 T HN -0.070 nan 8.240 nan 0.000 0.485 72 T N 3.960 118.501 114.554 -0.022 0.000 2.797 72 T HA 0.590 4.940 4.350 -0.000 0.000 0.279 72 T C -0.937 173.748 174.700 -0.025 0.000 0.991 72 T CA -0.572 61.503 62.100 -0.041 0.000 0.979 72 T CB 0.982 69.859 68.868 0.015 0.000 0.943 72 T HN 0.314 nan 8.240 nan 0.000 0.444 73 L N 4.107 125.265 121.223 -0.108 0.000 2.385 73 L HA 0.676 5.016 4.340 -0.000 0.000 0.273 73 L C -1.880 174.899 176.870 -0.152 0.000 0.990 73 L CA -0.662 54.146 54.840 -0.053 0.000 0.821 73 L CB 1.105 43.127 42.059 -0.061 0.000 1.279 73 L HN 0.602 nan 8.230 nan 0.000 0.412 74 Y N 4.305 124.600 120.300 -0.008 0.000 2.509 74 Y HA 0.687 5.237 4.550 -0.000 0.000 0.341 74 Y C -0.630 175.273 175.900 0.005 0.000 1.038 74 Y CA -0.673 57.427 58.100 0.001 0.000 1.089 74 Y CB 2.095 40.559 38.460 0.007 0.000 1.241 74 Y HN 0.399 nan 8.280 nan 0.000 0.468 75 L N 2.864 124.192 121.223 0.175 0.000 2.333 75 L HA 0.461 4.801 4.340 -0.000 0.000 0.280 75 L C -0.631 176.307 176.870 0.114 0.000 1.004 75 L CA -1.231 53.674 54.840 0.108 0.000 0.820 75 L CB 1.657 43.750 42.059 0.056 0.000 1.247 75 L HN 0.394 nan 8.230 nan 0.000 0.416 76 K N 3.479 123.936 120.400 0.095 0.000 2.312 76 K HA 0.170 4.490 4.320 -0.000 0.000 0.287 76 K C -0.096 176.543 176.600 0.065 0.000 1.062 76 K CA -0.092 56.244 56.287 0.082 0.000 0.934 76 K CB 0.520 33.070 32.500 0.083 0.000 1.027 76 K HN 0.272 nan 8.250 nan 0.000 0.478 77 R N 4.385 124.921 120.500 0.060 0.000 4.390 77 R HA 0.066 4.405 4.340 -0.000 0.000 0.229 77 R C -0.173 176.157 176.300 0.049 0.000 1.674 77 R CA -0.132 55.996 56.100 0.048 0.000 1.526 77 R CB 0.164 30.488 30.300 0.040 0.000 1.418 77 R HN 0.667 nan 8.270 nan 0.000 0.790 78 E N 0.915 121.150 120.200 0.060 0.000 2.418 78 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 78 E C 1.008 177.649 176.600 0.068 0.000 1.026 78 E CA 0.627 57.074 56.400 0.078 0.000 0.862 78 E CB 0.225 29.994 29.700 0.115 0.000 0.799 78 E HN 0.510 nan 8.360 nan 0.000 0.518 79 D N 0.230 120.660 120.400 0.051 0.000 2.310 79 D HA -0.161 4.479 4.640 -0.000 0.000 0.212 79 D C 1.624 177.937 176.300 0.023 0.000 0.965 79 D CA 0.456 54.478 54.000 0.037 0.000 0.879 79 D CB -0.250 40.565 40.800 0.024 0.000 0.921 79 D HN 0.259 nan 8.370 nan 0.000 0.510 80 L N -0.164 121.074 121.223 0.025 0.000 2.592 80 L HA 0.174 4.514 4.340 -0.000 0.000 0.227 80 L C 0.784 177.666 176.870 0.020 0.000 1.127 80 L CA -0.488 54.362 54.840 0.017 0.000 0.884 80 L CB -0.027 42.041 42.059 0.015 0.000 1.065 80 L HN 0.012 nan 8.230 nan 0.000 0.457 81 L N -0.055 121.185 121.223 0.028 0.000 2.417 81 L HA 0.134 4.473 4.340 -0.000 0.000 0.268 81 L C 0.526 177.414 176.870 0.030 0.000 1.158 81 L CA -0.081 54.780 54.840 0.035 0.000 0.819 81 L CB 0.356 42.444 42.059 0.048 0.000 1.112 81 L HN 0.048 nan 8.230 nan 0.000 0.458 82 H N 3.145 122.168 119.070 -0.079 0.000 3.034 82 H HA 0.364 4.920 4.556 -0.000 0.000 0.324 82 H C 1.081 176.364 175.328 -0.074 0.000 1.015 82 H CA 0.922 56.894 56.048 -0.126 0.000 1.429 82 H CB 0.410 30.008 29.762 -0.273 0.000 1.429 82 H HN 0.783 nan 8.280 nan 0.000 0.585 83 G N 2.432 110.886 108.800 -0.576 0.000 2.258 83 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.233 83 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.233 83 G C 1.261 176.060 174.900 -0.168 0.000 1.006 83 G CA 0.668 45.531 45.100 -0.395 0.000 0.620 83 G HN 1.861 nan 8.290 nan 0.000 0.511 84 G N -0.920 107.822 108.800 -0.097 0.000 2.157 84 G HA2 0.363 4.323 3.960 -0.000 0.000 0.248 84 G HA3 0.363 4.323 3.960 -0.000 0.000 0.248 84 G C 0.582 175.483 174.900 0.002 0.000 0.979 84 G CA 1.153 46.234 45.100 -0.033 0.000 0.650 84 G HN 2.579 nan 8.290 nan 0.000 0.529 85 A N -0.943 121.875 122.820 -0.003 0.000 2.612 85 A HA 0.711 5.030 4.320 -0.000 0.000 0.293 85 A C 0.798 178.399 177.584 0.027 0.000 1.075 85 A CA 0.545 52.612 52.037 0.049 0.000 0.680 85 A CB 0.176 19.189 19.000 0.022 0.000 1.279 85 A HN 1.184 nan 8.150 nan 0.000 0.411 86 H N 0.655 119.743 119.070 0.030 0.000 2.518 86 H HA -0.058 4.498 4.556 -0.000 0.000 0.292 86 H C 0.875 176.242 175.328 0.065 0.000 1.068 86 H CA 1.708 57.782 56.048 0.045 0.000 1.275 86 H CB -0.114 29.672 29.762 0.040 0.000 1.375 86 H HN 0.700 nan 8.280 nan 0.000 0.563 87 K N 0.335 120.352 120.400 -0.638 0.000 2.281 87 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 87 K C 2.023 178.580 176.600 -0.071 0.000 1.046 87 K CA 1.418 57.472 56.287 -0.388 0.000 0.938 87 K CB 0.009 32.358 32.500 -0.252 0.000 0.737 87 K HN 0.273 nan 8.250 nan 0.000 0.458 88 T N 1.638 116.170 114.554 -0.036 0.000 2.759 88 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 88 T C 1.477 176.256 174.700 0.132 0.000 1.042 88 T CA 1.198 63.333 62.100 0.058 0.000 1.140 88 T CB -0.217 68.689 68.868 0.063 0.000 0.864 88 T HN 0.273 nan 8.240 nan 0.000 0.455 89 N N 1.802 120.584 118.700 0.138 0.000 2.061 89 N HA -0.172 4.568 4.740 -0.000 0.000 0.193 89 N C 2.075 177.773 175.510 0.314 0.000 1.030 89 N CA 1.811 54.988 53.050 0.211 0.000 0.856 89 N CB -0.431 38.175 38.487 0.198 0.000 1.023 89 N HN 0.654 nan 8.380 nan 0.000 0.424 90 Q N 0.883 120.844 119.800 0.269 0.000 2.302 90 Q HA 0.033 4.372 4.340 -0.000 0.000 0.202 90 Q C 1.947 178.082 176.000 0.224 0.000 0.936 90 Q CA 0.787 56.790 55.803 0.334 0.000 0.886 90 Q CB -0.514 28.425 28.738 0.335 0.000 0.986 90 Q HN 0.267 nan 8.270 nan 0.000 0.487 91 V N -1.198 118.816 119.914 0.167 0.000 2.515 91 V HA -0.142 3.978 4.120 -0.000 0.000 0.250 91 V C 2.056 178.177 176.094 0.045 0.000 1.058 91 V CA 1.328 63.697 62.300 0.116 0.000 1.064 91 V CB -0.741 31.123 31.823 0.068 0.000 0.675 91 V HN 0.363 nan 8.190 nan 0.000 0.461 92 L N 1.273 122.530 121.223 0.057 0.000 2.027 92 L HA 0.058 4.397 4.340 -0.000 0.000 0.206 92 L C 2.935 179.633 176.870 -0.287 0.000 1.074 92 L CA 1.809 56.646 54.840 -0.004 0.000 0.745 92 L CB -1.316 40.854 42.059 0.185 0.000 0.898 92 L HN 0.471 nan 8.230 nan 0.000 0.433 93 G N -1.004 107.429 108.800 -0.611 0.000 2.446 93 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 93 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 93 G C 1.503 176.052 174.900 -0.585 0.000 1.168 93 G CA 0.394 44.494 45.100 -1.666 0.000 0.771 93 G HN 0.369 nan 8.290 nan 0.000 0.551 94 Q N 0.037 119.814 119.800 -0.039 0.000 2.170 94 Q HA -0.001 4.339 4.340 -0.000 0.000 0.203 94 Q C 3.006 179.032 176.000 0.043 0.000 0.976 94 Q CA 1.008 56.918 55.803 0.179 0.000 0.858 94 Q CB -0.205 28.712 28.738 0.299 0.000 0.907 94 Q HN 0.503 nan 8.270 nan 0.000 0.433 95 A N 0.810 123.625 122.820 -0.009 0.000 1.930 95 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 95 A C 2.036 179.586 177.584 -0.058 0.000 1.175 95 A CA 0.932 52.957 52.037 -0.020 0.000 0.627 95 A CB -0.537 18.438 19.000 -0.042 0.000 0.815 95 A HN 0.272 nan 8.150 nan 0.000 0.443 96 L N -0.649 120.493 121.223 -0.134 0.000 2.093 96 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 96 L C 2.542 179.502 176.870 0.150 0.000 1.085 96 L CA 0.812 55.586 54.840 -0.110 0.000 0.755 96 L CB -0.514 41.250 42.059 -0.492 0.000 0.904 96 L HN 0.370 nan 8.230 nan 0.000 0.435 97 L N -0.309 121.028 121.223 0.191 0.000 2.042 97 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 97 L C 2.902 179.748 176.870 -0.040 0.000 1.076 97 L CA 1.308 56.223 54.840 0.125 0.000 0.749 97 L CB -0.705 41.393 42.059 0.064 0.000 0.893 97 L HN 0.271 nan 8.230 nan 0.000 0.432 98 A N 0.192 122.930 122.820 -0.136 0.000 1.902 98 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 98 A C 2.286 179.877 177.584 0.012 0.000 1.181 98 A CA 1.799 53.776 52.037 -0.101 0.000 0.623 98 A CB -0.345 18.654 19.000 -0.002 0.000 0.818 98 A HN 0.339 nan 8.150 nan 0.000 0.443 99 K N -0.837 119.575 120.400 0.020 0.000 2.097 99 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 99 K C 2.306 178.934 176.600 0.046 0.000 1.050 99 K CA 1.333 57.639 56.287 0.031 0.000 0.938 99 K CB -0.172 32.335 32.500 0.012 0.000 0.718 99 K HN 0.466 nan 8.250 nan 0.000 0.442 100 R N 0.915 121.460 120.500 0.075 0.000 2.127 100 R HA -0.057 4.283 4.340 -0.000 0.000 0.238 100 R C 1.813 178.135 176.300 0.037 0.000 1.134 100 R CA 1.358 57.501 56.100 0.073 0.000 0.975 100 R CB -0.011 30.345 30.300 0.093 0.000 0.865 100 R HN 0.172 nan 8.270 nan 0.000 0.447 101 M N -0.838 118.781 119.600 0.032 0.000 2.561 101 M HA 0.128 4.608 4.480 -0.000 0.000 0.238 101 M C 0.850 177.181 176.300 0.052 0.000 1.131 101 M CA 0.851 56.175 55.300 0.040 0.000 1.046 101 M CB 0.971 33.603 32.600 0.053 0.000 1.532 101 M HN 0.525 nan 8.290 nan 0.000 0.497 102 G N 1.071 109.900 108.800 0.048 0.000 2.143 102 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.249 102 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.249 102 G C -0.080 174.856 174.900 0.059 0.000 0.981 102 G CA -0.153 44.975 45.100 0.046 0.000 0.665 102 G HN 0.336 nan 8.290 nan 0.000 0.528 103 K N 0.634 121.081 120.400 0.078 0.000 2.185 103 K HA 0.560 4.880 4.320 -0.000 0.000 0.271 103 K C 1.284 177.934 176.600 0.084 0.000 1.013 103 K CA 0.257 56.607 56.287 0.105 0.000 0.943 103 K CB 1.513 34.117 32.500 0.172 0.000 0.998 103 K HN 0.492 nan 8.250 nan 0.000 0.468 104 S N -0.078 115.669 115.700 0.079 0.000 2.540 104 S HA 0.136 4.605 4.470 -0.000 0.000 0.222 104 S C 0.066 174.704 174.600 0.063 0.000 1.008 104 S CA -0.377 57.857 58.200 0.057 0.000 0.939 104 S CB 0.352 63.577 63.200 0.041 0.000 0.865 104 S HN 0.587 nan 8.310 nan 0.000 0.499 105 E N 0.854 121.109 120.200 0.092 0.000 2.288 105 E HA 0.562 4.912 4.350 -0.000 0.000 0.268 105 E C -1.386 175.287 176.600 0.121 0.000 0.885 105 E CA -0.885 55.568 56.400 0.088 0.000 0.767 105 E CB 1.735 31.488 29.700 0.089 0.000 1.220 105 E HN 0.127 nan 8.360 nan 0.000 0.427 106 I N 2.837 123.458 120.570 0.085 0.000 2.465 106 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 106 I C -0.354 175.790 176.117 0.045 0.000 1.014 106 I CA -0.600 60.747 61.300 0.078 0.000 1.093 106 I CB 1.467 39.500 38.000 0.055 0.000 1.267 106 I HN 0.496 nan 8.210 nan 0.000 0.431 107 I N 4.749 125.349 120.570 0.050 0.000 2.441 107 I HA 0.726 4.896 4.170 -0.000 0.000 0.295 107 I C 0.024 176.239 176.117 0.165 0.000 0.994 107 I CA -0.384 60.967 61.300 0.085 0.000 1.144 107 I CB 2.048 40.105 38.000 0.094 0.000 1.314 107 I HN 0.689 nan 8.210 nan 0.000 0.445 108 A N 5.444 128.357 122.820 0.155 0.000 2.572 108 A HA 0.731 5.051 4.320 -0.000 0.000 0.295 108 A C -1.082 176.675 177.584 0.289 0.000 1.072 108 A CA -0.632 51.552 52.037 0.246 0.000 0.691 108 A CB 1.789 20.815 19.000 0.043 0.000 1.291 108 A HN 0.635 nan 8.150 nan 0.000 0.404 109 E N 0.573 120.997 120.200 0.373 0.000 2.222 109 E HA 0.769 5.118 4.350 -0.000 0.000 0.267 109 E C -0.906 175.833 176.600 0.232 0.000 0.963 109 E CA -0.542 56.026 56.400 0.279 0.000 0.837 109 E CB 1.895 31.741 29.700 0.244 0.000 1.183 109 E HN 0.593 nan 8.360 nan 0.000 0.403 110 T N 0.020 114.663 114.554 0.149 0.000 2.889 110 T HA 0.569 4.919 4.350 -0.000 0.000 0.315 110 T C 0.047 174.790 174.700 0.073 0.000 1.291 110 T CA 0.023 62.194 62.100 0.119 0.000 1.028 110 T CB 1.284 70.213 68.868 0.101 0.000 1.235 110 T HN 0.501 nan 8.240 nan 0.000 0.491 111 G N 1.079 109.913 108.800 0.057 0.000 2.728 111 G HA2 0.435 4.395 3.960 -0.000 0.000 0.223 111 G HA3 0.435 4.395 3.960 -0.000 0.000 0.223 111 G C 1.512 176.432 174.900 0.033 0.000 1.379 111 G CA 0.627 45.751 45.100 0.040 0.000 0.870 111 G HN 0.951 nan 8.290 nan 0.000 0.591 112 A N -0.601 122.238 122.820 0.032 0.000 2.167 112 A HA 0.448 4.768 4.320 -0.000 0.000 0.214 112 A C 1.968 179.572 177.584 0.034 0.000 1.151 112 A CA 1.612 53.667 52.037 0.030 0.000 0.735 112 A CB -0.440 18.575 19.000 0.026 0.000 0.802 112 A HN 1.828 nan 8.150 nan 0.000 0.467 113 G N -1.415 107.407 108.800 0.037 0.000 2.259 113 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 113 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 113 G C 1.091 176.002 174.900 0.018 0.000 1.001 113 G CA 0.849 45.966 45.100 0.028 0.000 0.627 113 G HN 0.472 nan 8.290 nan 0.000 0.501 114 Q N 0.381 120.196 119.800 0.026 0.000 2.084 114 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 114 Q C 2.011 178.015 176.000 0.008 0.000 0.978 114 Q CA 2.611 58.419 55.803 0.007 0.000 0.844 114 Q CB -0.560 28.183 28.738 0.007 0.000 0.898 114 Q HN 0.766 nan 8.270 nan 0.000 0.426 115 H N -0.993 118.045 119.070 -0.054 0.000 2.421 115 H HA -0.009 4.547 4.556 -0.000 0.000 0.298 115 H C 1.644 176.946 175.328 -0.043 0.000 1.087 115 H CA 1.907 57.917 56.048 -0.062 0.000 1.330 115 H CB -0.467 29.256 29.762 -0.065 0.000 1.388 115 H HN 0.374 nan 8.280 nan 0.000 0.526 116 G N -0.382 108.356 108.800 -0.103 0.000 2.421 116 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.216 116 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.216 116 G C 1.863 176.674 174.900 -0.147 0.000 1.171 116 G CA 1.086 46.104 45.100 -0.137 0.000 0.775 116 G HN 0.375 nan 8.290 nan 0.000 0.543 117 V N 1.625 121.477 119.914 -0.103 0.000 2.295 117 V HA -0.141 3.978 4.120 -0.000 0.000 0.246 117 V C 3.344 179.370 176.094 -0.112 0.000 1.049 117 V CA 2.070 64.314 62.300 -0.093 0.000 1.024 117 V CB -0.907 30.873 31.823 -0.072 0.000 0.648 117 V HN 0.475 nan 8.190 nan 0.000 0.447 118 A N -0.640 122.099 122.820 -0.135 0.000 1.902 118 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 118 A C 2.478 179.979 177.584 -0.139 0.000 1.181 118 A CA 2.367 54.333 52.037 -0.119 0.000 0.623 118 A CB -0.638 18.305 19.000 -0.094 0.000 0.818 118 A HN 0.502 nan 8.150 nan 0.000 0.443 119 S N -0.615 114.923 115.700 -0.271 0.000 2.395 119 S HA 0.123 4.593 4.470 -0.000 0.000 0.225 119 S C 2.265 176.790 174.600 -0.125 0.000 1.027 119 S CA 0.850 58.907 58.200 -0.238 0.000 0.965 119 S CB -0.300 62.667 63.200 -0.390 0.000 0.812 119 S HN 0.765 nan 8.310 nan 0.000 0.482 120 A N 2.016 124.765 122.820 -0.119 0.000 1.898 120 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 120 A C 2.150 179.713 177.584 -0.035 0.000 1.181 120 A CA 1.559 53.552 52.037 -0.074 0.000 0.620 120 A CB -0.754 18.201 19.000 -0.076 0.000 0.819 120 A HN 0.538 nan 8.150 nan 0.000 0.442 121 L N -1.832 119.383 121.223 -0.013 0.000 2.056 121 L HA 0.120 4.460 4.340 -0.000 0.000 0.207 121 L C 2.435 179.347 176.870 0.070 0.000 1.078 121 L CA 2.080 56.964 54.840 0.072 0.000 0.749 121 L CB -1.206 40.940 42.059 0.146 0.000 0.901 121 L HN 0.166 nan 8.230 nan 0.000 0.433 122 A N -0.076 122.764 122.820 0.032 0.000 1.898 122 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 122 A C 2.443 179.998 177.584 -0.049 0.000 1.181 122 A CA 1.854 53.884 52.037 -0.012 0.000 0.620 122 A CB -0.965 18.033 19.000 -0.004 0.000 0.819 122 A HN 0.528 nan 8.150 nan 0.000 0.442 123 S N -0.089 115.591 115.700 -0.034 0.000 2.368 123 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 123 S C 2.309 176.887 174.600 -0.038 0.000 1.030 123 S CA 1.155 59.336 58.200 -0.032 0.000 0.999 123 S CB -0.446 62.738 63.200 -0.028 0.000 0.844 123 S HN 0.787 nan 8.310 nan 0.000 0.459 124 A N 1.370 124.172 122.820 -0.031 0.000 1.877 124 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 124 A C 2.125 179.679 177.584 -0.050 0.000 1.186 124 A CA 1.447 53.468 52.037 -0.027 0.000 0.620 124 A CB -0.750 18.248 19.000 -0.003 0.000 0.822 124 A HN 0.425 nan 8.150 nan 0.000 0.443 125 L N -0.697 120.474 121.223 -0.088 0.000 2.093 125 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 125 L C 1.722 178.496 176.870 -0.160 0.000 1.085 125 L CA 1.684 56.416 54.840 -0.180 0.000 0.755 125 L CB -0.255 41.551 42.059 -0.421 0.000 0.904 125 L HN 0.366 nan 8.230 nan 0.000 0.435 126 L N -0.679 120.466 121.223 -0.130 0.000 2.667 126 L HA 0.365 4.704 4.340 -0.000 0.000 0.232 126 L C 1.123 177.956 176.870 -0.062 0.000 1.138 126 L CA 0.337 55.114 54.840 -0.105 0.000 0.921 126 L CB -0.349 41.643 42.059 -0.111 0.000 1.180 126 L HN 0.433 nan 8.230 nan 0.000 0.487 127 G N 1.166 109.936 108.800 -0.050 0.000 2.225 127 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 127 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 127 G C -0.231 174.660 174.900 -0.016 0.000 1.060 127 G CA -0.055 45.028 45.100 -0.030 0.000 0.833 127 G HN 0.234 nan 8.290 nan 0.000 0.498 128 L N -0.782 120.433 121.223 -0.013 0.000 2.334 128 L HA 0.581 4.921 4.340 -0.000 0.000 0.273 128 L C 0.640 177.511 176.870 0.001 0.000 1.013 128 L CA -1.074 53.769 54.840 0.004 0.000 0.816 128 L CB 1.907 43.975 42.059 0.014 0.000 1.278 128 L HN 0.104 nan 8.230 nan 0.000 0.431 129 K N 1.864 122.270 120.400 0.010 0.000 2.285 129 K HA 0.305 4.624 4.320 -0.000 0.000 0.286 129 K C -1.161 175.439 176.600 0.000 0.000 1.072 129 K CA -0.343 55.946 56.287 0.002 0.000 0.913 129 K CB 0.929 33.434 32.500 0.009 0.000 1.067 129 K HN 0.607 nan 8.250 nan 0.000 0.479 130 C N 5.971 125.260 119.300 -0.019 0.000 2.351 130 C HA 0.597 5.057 4.460 -0.000 0.000 0.326 130 C C -0.729 174.226 174.990 -0.059 0.000 1.272 130 C CA -0.722 58.277 59.018 -0.031 0.000 1.650 130 C CB 0.144 27.858 27.740 -0.044 0.000 2.257 130 C HN 1.027 nan 8.230 nan 0.000 0.505 131 R N 5.409 125.861 120.500 -0.081 0.000 2.599 131 R HA 0.847 5.187 4.340 -0.000 0.000 0.295 131 R C -1.612 174.549 176.300 -0.231 0.000 0.963 131 R CA -0.727 55.273 56.100 -0.166 0.000 0.883 131 R CB 1.130 31.314 30.300 -0.194 0.000 1.171 131 R HN 0.667 nan 8.270 nan 0.000 0.450 132 I N 2.674 123.075 120.570 -0.282 0.000 2.509 132 I HA 0.356 4.526 4.170 -0.000 0.000 0.293 132 I C -1.034 174.892 176.117 -0.319 0.000 1.020 132 I CA -1.219 59.952 61.300 -0.215 0.000 1.088 132 I CB 1.782 39.714 38.000 -0.113 0.000 1.267 132 I HN 0.548 nan 8.210 nan 0.000 0.430 133 Y N 5.911 126.225 120.300 0.023 0.000 2.387 133 Y HA 0.668 5.218 4.550 -0.000 0.000 0.336 133 Y C 0.007 175.913 175.900 0.009 0.000 1.067 133 Y CA -0.691 57.416 58.100 0.011 0.000 1.114 133 Y CB 1.855 40.320 38.460 0.009 0.000 1.208 133 Y HN 0.408 nan 8.280 nan 0.000 0.458 134 M N 2.038 121.727 119.600 0.149 0.000 2.284 134 M HA 0.529 5.009 4.480 -0.000 0.000 0.281 134 M C -0.381 175.932 176.300 0.023 0.000 1.083 134 M CA -0.568 54.774 55.300 0.071 0.000 0.965 134 M CB 1.452 34.072 32.600 0.034 0.000 1.717 134 M HN 0.806 nan 8.290 nan 0.000 0.479 135 G N 2.162 110.967 108.800 0.007 0.000 2.391 135 G HA2 0.326 4.286 3.960 -0.000 0.000 0.234 135 G HA3 0.326 4.286 3.960 -0.000 0.000 0.234 135 G C 0.781 175.635 174.900 -0.077 0.000 1.284 135 G CA 0.307 45.384 45.100 -0.039 0.000 0.873 135 G HN 1.056 nan 8.290 nan 0.000 0.549 136 A N 2.201 124.922 122.820 -0.166 0.000 1.972 136 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 136 A C 2.218 179.773 177.584 -0.048 0.000 1.169 136 A CA 2.005 53.938 52.037 -0.174 0.000 0.635 136 A CB -0.294 18.512 19.000 -0.323 0.000 0.810 136 A HN 0.716 nan 8.150 nan 0.000 0.446 137 K N -0.485 119.901 120.400 -0.022 0.000 2.097 137 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 137 K C 1.119 177.725 176.600 0.009 0.000 1.050 137 K CA 1.624 57.915 56.287 0.006 0.000 0.938 137 K CB -0.145 32.362 32.500 0.012 0.000 0.718 137 K HN 0.378 nan 8.250 nan 0.000 0.442 138 D N 0.221 120.622 120.400 0.003 0.000 2.149 138 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 138 D C 1.960 178.268 176.300 0.013 0.000 0.972 138 D CA 0.781 54.788 54.000 0.012 0.000 0.835 138 D CB -0.072 40.736 40.800 0.013 0.000 0.966 138 D HN 0.019 nan 8.370 nan 0.000 0.476 139 V N 1.627 121.542 119.914 0.002 0.000 2.282 139 V HA -0.218 3.902 4.120 -0.000 0.000 0.249 139 V C 2.513 178.618 176.094 0.018 0.000 1.057 139 V CA 1.640 63.946 62.300 0.009 0.000 1.032 139 V CB -0.376 31.444 31.823 -0.004 0.000 0.645 139 V HN 0.205 nan 8.190 nan 0.000 0.447 140 E N 1.114 121.324 120.200 0.016 0.000 2.110 140 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 140 E C 2.247 178.858 176.600 0.018 0.000 0.988 140 E CA 1.502 57.913 56.400 0.019 0.000 0.804 140 E CB -0.049 29.664 29.700 0.022 0.000 0.745 140 E HN 0.772 nan 8.360 nan 0.000 0.458 141 R N -0.457 120.057 120.500 0.022 0.000 2.359 141 R HA 0.131 4.471 4.340 -0.000 0.000 0.231 141 R C 0.441 176.762 176.300 0.035 0.000 0.913 141 R CA 0.013 56.130 56.100 0.027 0.000 1.075 141 R CB 0.381 30.700 30.300 0.032 0.000 1.087 141 R HN -0.089 nan 8.270 nan 0.000 0.515 142 Q N 0.640 120.461 119.800 0.035 0.000 2.215 142 Q HA 0.260 4.599 4.340 -0.000 0.000 0.337 142 Q C 0.179 176.210 176.000 0.051 0.000 0.887 142 Q CA -0.117 55.713 55.803 0.045 0.000 1.134 142 Q CB 1.664 30.426 28.738 0.041 0.000 1.303 142 Q HN 0.180 nan 8.270 nan 0.000 0.421 143 S N 1.439 117.166 115.700 0.044 0.000 2.372 143 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 143 S C -0.775 173.880 174.600 0.091 0.000 1.044 143 S CA 1.487 59.716 58.200 0.050 0.000 1.050 143 S CB -0.927 62.281 63.200 0.013 0.000 0.901 143 S HN 0.352 nan 8.310 nan 0.000 0.447 144 P HA -0.078 nan 4.420 nan 0.000 0.214 144 P C 1.127 178.506 177.300 0.131 0.000 1.163 144 P CA 1.106 64.285 63.100 0.131 0.000 0.889 144 P CB -0.154 31.617 31.700 0.117 0.000 0.790 145 N N -0.852 117.900 118.700 0.087 0.000 2.120 145 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 145 N C 1.788 177.332 175.510 0.056 0.000 1.024 145 N CA 0.908 53.991 53.050 0.055 0.000 0.852 145 N CB -1.198 37.311 38.487 0.037 0.000 1.003 145 N HN -0.042 nan 8.380 nan 0.000 0.424 146 V N 0.941 120.900 119.914 0.076 0.000 2.332 146 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 146 V C 2.030 178.200 176.094 0.125 0.000 1.055 146 V CA 1.344 63.690 62.300 0.077 0.000 1.038 146 V CB -0.649 31.222 31.823 0.079 0.000 0.651 146 V HN 0.169 nan 8.190 nan 0.000 0.450 147 F N 1.130 121.081 119.950 0.000 0.000 2.186 147 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 147 F C 2.484 178.284 175.800 0.000 0.000 1.090 147 F CA 1.404 59.405 58.000 0.001 0.000 1.307 147 F CB -0.375 38.629 39.000 0.006 0.000 1.019 147 F HN 0.008 nan 8.300 nan 0.000 0.489 148 R N -0.415 120.043 120.500 -0.069 0.000 2.073 148 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 148 R C 2.306 178.511 176.300 -0.158 0.000 1.134 148 R CA 2.057 58.063 56.100 -0.155 0.000 0.952 148 R CB -0.522 29.745 30.300 -0.056 0.000 0.850 148 R HN 0.326 nan 8.270 nan 0.000 0.433 149 M N -0.073 119.472 119.600 -0.091 0.000 2.080 149 M HA -0.214 4.266 4.480 -0.000 0.000 0.260 149 M C 2.300 178.536 176.300 -0.107 0.000 1.068 149 M CA 1.816 57.065 55.300 -0.085 0.000 1.109 149 M CB -0.292 32.275 32.600 -0.056 0.000 1.342 149 M HN 0.093 nan 8.290 nan 0.000 0.405 150 R N 0.168 120.597 120.500 -0.117 0.000 2.092 150 R HA -0.040 4.300 4.340 -0.000 0.000 0.231 150 R C 2.116 178.298 176.300 -0.197 0.000 1.119 150 R CA 1.082 57.113 56.100 -0.115 0.000 0.970 150 R CB -0.428 29.855 30.300 -0.027 0.000 0.864 150 R HN 0.375 nan 8.270 nan 0.000 0.440 151 L N 0.166 121.169 121.223 -0.368 0.000 2.191 151 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 151 L C 2.019 178.782 176.870 -0.179 0.000 1.103 151 L CA 1.094 55.721 54.840 -0.355 0.000 0.769 151 L CB -0.100 41.666 42.059 -0.489 0.000 0.908 151 L HN 0.245 nan 8.230 nan 0.000 0.438 152 M N -1.004 118.510 119.600 -0.145 0.000 2.568 152 M HA 0.137 4.617 4.480 -0.000 0.000 0.226 152 M C 1.266 177.529 176.300 -0.062 0.000 1.148 152 M CA 0.632 55.884 55.300 -0.080 0.000 1.007 152 M CB 0.276 32.840 32.600 -0.059 0.000 1.651 152 M HN 0.383 nan 8.290 nan 0.000 0.488 153 G N 0.630 109.388 108.800 -0.069 0.000 2.176 153 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 153 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 153 G C 0.159 175.031 174.900 -0.047 0.000 0.979 153 G CA 0.109 45.180 45.100 -0.049 0.000 0.641 153 G HN 0.664 nan 8.290 nan 0.000 0.530 154 A N -0.115 122.670 122.820 -0.057 0.000 2.302 154 A HA 0.685 5.005 4.320 -0.000 0.000 0.285 154 A C 0.389 177.939 177.584 -0.058 0.000 1.105 154 A CA 0.361 52.362 52.037 -0.059 0.000 0.816 154 A CB 0.610 19.568 19.000 -0.070 0.000 1.067 154 A HN 0.610 nan 8.150 nan 0.000 0.489 155 E N 1.280 121.440 120.200 -0.067 0.000 2.229 155 E HA 0.456 4.806 4.350 -0.000 0.000 0.283 155 E C -1.338 175.201 176.600 -0.102 0.000 1.030 155 E CA -0.336 56.022 56.400 -0.071 0.000 0.836 155 E CB 0.791 30.447 29.700 -0.074 0.000 1.068 155 E HN 0.347 nan 8.360 nan 0.000 0.401 156 V N 6.891 126.762 119.914 -0.073 0.000 2.384 156 V HA 0.358 4.477 4.120 -0.000 0.000 0.287 156 V C -0.076 175.978 176.094 -0.067 0.000 1.020 156 V CA -0.592 61.661 62.300 -0.077 0.000 0.850 156 V CB 1.293 33.098 31.823 -0.030 0.000 0.987 156 V HN 0.629 nan 8.190 nan 0.000 0.436 157 I N 7.226 127.731 120.570 -0.108 0.000 2.382 157 I HA 0.383 4.552 4.170 -0.000 0.000 0.285 157 I C -2.519 173.627 176.117 0.049 0.000 1.007 157 I CA -1.991 59.288 61.300 -0.036 0.000 1.142 157 I CB 2.200 40.131 38.000 -0.116 0.000 1.289 157 I HN 0.413 nan 8.210 nan 0.000 0.453 158 P HA 0.132 nan 4.420 nan 0.000 0.271 158 P C -0.748 176.493 177.300 -0.099 0.000 1.218 158 P CA -0.189 62.867 63.100 -0.074 0.000 0.780 158 P CB 0.922 32.540 31.700 -0.137 0.000 0.901 159 V N 4.006 123.815 119.914 -0.176 0.000 2.409 159 V HA 0.188 4.308 4.120 -0.000 0.000 0.291 159 V C 0.810 176.771 176.094 -0.222 0.000 1.020 159 V CA -0.227 62.010 62.300 -0.105 0.000 0.848 159 V CB 1.002 32.823 31.823 -0.004 0.000 0.990 159 V HN 0.679 nan 8.190 nan 0.000 0.430 160 H N 1.337 120.429 119.070 0.037 0.000 2.652 160 H HA 0.159 4.715 4.556 -0.000 0.000 0.274 160 H C 1.180 176.517 175.328 0.014 0.000 1.021 160 H CA 0.259 56.322 56.048 0.025 0.000 1.187 160 H CB 0.889 30.666 29.762 0.025 0.000 1.505 160 H HN 0.662 nan 8.280 nan 0.000 0.530 161 S N -0.015 115.744 115.700 0.098 0.000 2.603 161 S HA 0.419 4.889 4.470 -0.000 0.000 0.268 161 S C 1.315 175.930 174.600 0.026 0.000 1.317 161 S CA 0.053 58.285 58.200 0.055 0.000 1.012 161 S CB 1.959 65.180 63.200 0.034 0.000 0.926 161 S HN 0.566 nan 8.310 nan 0.000 0.539 162 G N 1.816 110.624 108.800 0.014 0.000 2.622 162 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.307 162 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.307 162 G C 0.970 175.867 174.900 -0.005 0.000 1.226 162 G CA 1.211 46.307 45.100 -0.006 0.000 0.997 162 G HN 2.047 nan 8.290 nan 0.000 0.551 163 S N 0.405 116.095 115.700 -0.018 0.000 2.575 163 S HA 0.502 4.972 4.470 -0.000 0.000 0.215 163 S C 1.671 176.268 174.600 -0.005 0.000 0.966 163 S CA 1.411 59.602 58.200 -0.014 0.000 0.911 163 S CB 0.131 63.313 63.200 -0.030 0.000 0.780 163 S HN 2.639 nan 8.310 nan 0.000 0.514 164 A N 0.485 123.302 122.820 -0.005 0.000 2.869 164 A HA -0.113 4.207 4.320 -0.000 0.000 0.280 164 A C 0.799 178.372 177.584 -0.018 0.000 1.458 164 A CA 1.064 53.092 52.037 -0.016 0.000 0.776 164 A CB -2.646 16.352 19.000 -0.004 0.000 1.028 164 A HN 1.289 nan 8.150 nan 0.000 0.547 165 T N -4.812 109.733 114.554 -0.015 0.000 2.551 165 T HA 0.646 4.996 4.350 -0.000 0.000 0.249 165 T C 1.054 175.751 174.700 -0.005 0.000 0.851 165 T CA 0.005 62.100 62.100 -0.008 0.000 1.149 165 T CB 0.043 68.907 68.868 -0.007 0.000 1.456 165 T HN 1.206 nan 8.240 nan 0.000 0.514 166 L N 1.672 122.895 121.223 -0.000 0.000 2.046 166 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 166 L C 2.654 179.517 176.870 -0.011 0.000 1.077 166 L CA 2.353 57.200 54.840 0.011 0.000 0.747 166 L CB -1.098 40.981 42.059 0.033 0.000 0.896 166 L HN 0.849 nan 8.230 nan 0.000 0.432 167 K N -1.410 118.971 120.400 -0.031 0.000 2.147 167 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 167 K C 1.452 178.063 176.600 0.019 0.000 1.049 167 K CA 1.750 58.026 56.287 -0.019 0.000 0.936 167 K CB -0.695 31.773 32.500 -0.053 0.000 0.722 167 K HN 0.405 nan 8.250 nan 0.000 0.446 168 D N 1.395 121.792 120.400 -0.004 0.000 2.183 168 D HA -0.068 4.572 4.640 -0.000 0.000 0.203 168 D C 2.034 178.326 176.300 -0.014 0.000 0.969 168 D CA 1.294 55.293 54.000 -0.002 0.000 0.842 168 D CB 0.024 40.816 40.800 -0.012 0.000 0.957 168 D HN 0.445 nan 8.370 nan 0.000 0.484 169 A N 0.852 123.671 122.820 -0.001 0.000 1.930 169 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 169 A C 2.531 180.116 177.584 0.001 0.000 1.175 169 A CA 0.828 52.879 52.037 0.023 0.000 0.627 169 A CB -0.873 18.177 19.000 0.083 0.000 0.815 169 A HN 0.289 nan 8.150 nan 0.000 0.443 170 C N 0.059 119.347 119.300 -0.019 0.000 2.413 170 C HA -0.127 4.333 4.460 -0.000 0.000 0.276 170 C C 2.688 177.698 174.990 0.034 0.000 1.248 170 C CA 1.240 60.231 59.018 -0.046 0.000 1.742 170 C CB -1.430 26.050 27.740 -0.433 0.000 2.017 170 C HN 0.652 nan 8.230 nan 0.000 0.481 171 N N 0.826 119.547 118.700 0.036 0.000 2.084 171 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 171 N C 1.667 177.131 175.510 -0.077 0.000 1.030 171 N CA 1.379 54.461 53.050 0.054 0.000 0.849 171 N CB -0.655 37.874 38.487 0.070 0.000 1.012 171 N HN 0.570 nan 8.380 nan 0.000 0.423 172 E N 0.945 121.030 120.200 -0.192 0.000 2.110 172 E HA 0.002 4.351 4.350 -0.000 0.000 0.193 172 E C 1.786 177.994 176.600 -0.654 0.000 0.988 172 E CA 1.122 57.251 56.400 -0.451 0.000 0.804 172 E CB -0.299 29.021 29.700 -0.634 0.000 0.745 172 E HN 0.337 nan 8.360 nan 0.000 0.458 173 A N 0.285 122.822 122.820 -0.472 0.000 1.902 173 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 173 A C 2.239 179.591 177.584 -0.387 0.000 1.181 173 A CA 1.412 53.216 52.037 -0.388 0.000 0.623 173 A CB -0.698 18.060 19.000 -0.404 0.000 0.818 173 A HN 0.337 nan 8.150 nan 0.000 0.443 174 L N -1.282 119.784 121.223 -0.262 0.000 2.141 174 L HA -0.141 4.198 4.340 -0.000 0.000 0.209 174 L C 2.853 179.735 176.870 0.020 0.000 1.094 174 L CA 1.058 55.859 54.840 -0.064 0.000 0.763 174 L CB -0.413 41.672 42.059 0.043 0.000 0.908 174 L HN 0.363 nan 8.230 nan 0.000 0.437 175 R N -0.227 120.245 120.500 -0.046 0.000 2.066 175 R HA -0.182 4.157 4.340 -0.000 0.000 0.232 175 R C 2.022 178.339 176.300 0.030 0.000 1.131 175 R CA 1.606 57.699 56.100 -0.012 0.000 0.955 175 R CB -0.424 29.839 30.300 -0.061 0.000 0.851 175 R HN 0.310 nan 8.270 nan 0.000 0.432 176 D N 0.081 120.479 120.400 -0.003 0.000 2.117 176 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 176 D C 1.618 178.053 176.300 0.225 0.000 0.987 176 D CA 0.922 54.987 54.000 0.108 0.000 0.829 176 D CB -0.142 40.763 40.800 0.175 0.000 0.961 176 D HN 0.179 nan 8.370 nan 0.000 0.460 177 W N 1.558 122.853 121.300 -0.008 0.000 2.374 177 W HA -0.031 4.629 4.660 0.000 0.000 0.288 177 W C 2.538 179.180 176.519 0.205 0.000 1.218 177 W CA 1.322 58.713 57.345 0.078 0.000 1.245 177 W CB -0.709 28.750 29.460 -0.002 0.000 1.126 177 W HN -0.098 nan 8.180 nan 0.000 0.545 178 S N -0.596 115.236 115.700 0.220 0.000 2.440 178 S HA -0.125 4.345 4.470 -0.000 0.000 0.240 178 S C 1.852 176.595 174.600 0.239 0.000 1.014 178 S CA 1.405 59.690 58.200 0.142 0.000 0.980 178 S CB -0.596 62.653 63.200 0.081 0.000 0.775 178 S HN 0.441 nan 8.310 nan 0.000 0.499 179 G N -0.053 108.849 108.800 0.171 0.000 2.848 179 G HA2 0.116 4.075 3.960 -0.000 0.000 0.213 179 G HA3 0.116 4.075 3.960 -0.000 0.000 0.213 179 G C 0.959 175.817 174.900 -0.069 0.000 1.101 179 G CA 0.497 45.639 45.100 0.070 0.000 0.778 179 G HN 0.579 nan 8.290 nan 0.000 0.536 180 S N -0.119 115.577 115.700 -0.007 0.000 2.701 180 S HA 0.118 4.588 4.470 -0.000 0.000 0.242 180 S C 1.708 176.283 174.600 -0.042 0.000 1.025 180 S CA -0.074 58.101 58.200 -0.042 0.000 1.016 180 S CB -0.602 62.666 63.200 0.113 0.000 0.977 180 S HN 0.478 nan 8.310 nan 0.000 0.546 181 Y N 1.580 121.889 120.300 0.015 0.000 2.465 181 Y HA 0.168 4.718 4.550 -0.001 0.000 0.289 181 Y C 1.659 177.595 175.900 0.061 0.000 1.150 181 Y CA 1.032 59.099 58.100 -0.054 0.000 1.293 181 Y CB -0.907 37.175 38.460 -0.629 0.000 0.977 181 Y HN 0.314 nan 8.280 nan 0.000 0.556 182 E N 0.345 120.284 120.200 -0.434 0.000 2.274 182 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 182 E C 1.575 178.174 176.600 -0.001 0.000 0.996 182 E CA 1.507 57.815 56.400 -0.153 0.000 0.840 182 E CB -0.011 29.544 29.700 -0.242 0.000 0.772 182 E HN 0.758 nan 8.360 nan 0.000 0.491 183 T N -2.778 111.788 114.554 0.020 0.000 2.959 183 T HA 0.448 4.798 4.350 -0.000 0.000 0.254 183 T C 0.412 175.206 174.700 0.157 0.000 1.003 183 T CA -0.157 61.988 62.100 0.075 0.000 0.950 183 T CB 0.794 69.685 68.868 0.038 0.000 1.090 183 T HN 0.064 nan 8.240 nan 0.000 0.503 184 A N 1.252 124.224 122.820 0.252 0.000 2.365 184 A HA 0.709 5.029 4.320 -0.000 0.000 0.318 184 A C -1.175 176.719 177.584 0.517 0.000 1.091 184 A CA -0.728 51.498 52.037 0.315 0.000 0.763 184 A CB 0.957 20.137 19.000 0.299 0.000 1.248 184 A HN 0.519 nan 8.150 nan 0.000 0.442 185 H N 0.813 120.049 119.070 0.277 0.000 2.458 185 H HA 0.504 5.060 4.556 -0.000 0.000 0.330 185 H C -1.529 173.788 175.328 -0.018 0.000 1.111 185 H CA -0.490 55.706 56.048 0.246 0.000 1.245 185 H CB 0.808 30.674 29.762 0.174 0.000 1.456 185 H HN 0.552 nan 8.280 nan 0.000 0.488 186 Y N 5.985 125.453 120.300 -1.386 0.000 2.425 186 Y HA 0.190 4.740 4.550 -0.000 0.000 0.347 186 Y C -0.461 174.776 175.900 -1.105 0.000 0.976 186 Y CA -1.227 56.080 58.100 -1.321 0.000 1.190 186 Y CB 0.298 37.559 38.460 -1.999 0.000 1.136 186 Y HN 0.767 nan 8.280 nan 0.000 0.517 187 M N 9.095 128.306 119.600 -0.647 0.000 2.923 187 M HA 0.263 4.743 4.480 -0.000 0.000 0.311 187 M C -1.325 174.685 176.300 -0.484 0.000 1.376 187 M CA -0.349 54.739 55.300 -0.353 0.000 1.468 187 M CB -0.266 32.329 32.600 -0.007 0.000 1.151 187 M HN 0.746 nan 8.290 nan 0.000 0.517 188 L N 3.047 123.643 121.223 -1.046 0.000 2.456 188 L HA 0.298 4.638 4.340 -0.000 0.000 0.272 188 L C 1.179 177.666 176.870 -0.639 0.000 1.189 188 L CA 0.211 54.389 54.840 -1.104 0.000 0.846 188 L CB 1.063 42.173 42.059 -1.582 0.000 1.111 188 L HN 0.797 nan 8.230 nan 0.000 0.475 189 G N 1.820 110.150 108.800 -0.782 0.000 3.088 189 G HA2 0.088 4.048 3.960 -0.000 0.000 0.217 189 G HA3 0.088 4.048 3.960 -0.000 0.000 0.217 189 G C 0.324 174.836 174.900 -0.646 0.000 1.159 189 G CA 0.484 44.803 45.100 -1.302 0.000 0.760 189 G HN 0.584 nan 8.290 nan 0.000 0.550 190 T N -1.635 112.638 114.554 -0.469 0.000 2.754 190 T HA 0.535 4.885 4.350 -0.000 0.000 0.296 190 T C -0.575 173.987 174.700 -0.231 0.000 1.205 190 T CA 0.231 62.128 62.100 -0.340 0.000 1.009 190 T CB 1.271 69.848 68.868 -0.485 0.000 1.368 190 T HN 0.197 nan 8.240 nan 0.000 0.509 191 A N 1.106 123.837 122.820 -0.148 0.000 3.074 191 A HA 0.715 5.035 4.320 -0.000 0.000 0.251 191 A C 0.515 178.058 177.584 -0.067 0.000 1.695 191 A CA 0.414 52.402 52.037 -0.083 0.000 1.343 191 A CB -1.577 17.395 19.000 -0.046 0.000 1.078 191 A HN 1.141 nan 8.150 nan 0.000 0.644 192 A N -0.804 121.963 122.820 -0.088 0.000 2.535 192 A HA 0.959 5.279 4.320 -0.000 0.000 0.296 192 A C 0.519 178.102 177.584 -0.002 0.000 1.248 192 A CA -0.041 52.007 52.037 0.019 0.000 0.686 192 A CB 0.044 19.087 19.000 0.071 0.000 1.315 192 A HN 2.306 nan 8.150 nan 0.000 0.460 193 G N -1.367 107.455 108.800 0.036 0.000 2.725 193 G HA2 0.058 4.018 3.960 -0.000 0.000 0.220 193 G HA3 0.058 4.018 3.960 -0.000 0.000 0.220 193 G C -3.023 171.793 174.900 -0.141 0.000 1.357 193 G CA -0.212 44.621 45.100 -0.445 0.000 0.866 193 G HN 0.992 nan 8.290 nan 0.000 0.548 194 P HA 0.275 nan 4.420 nan 0.000 0.274 194 P C -0.118 177.255 177.300 0.123 0.000 1.231 194 P CA -0.077 63.047 63.100 0.041 0.000 0.790 194 P CB 0.697 32.432 31.700 0.058 0.000 0.951 195 H N 4.494 123.543 119.070 -0.034 0.000 2.972 195 H HA 0.026 4.582 4.556 -0.000 0.000 0.343 195 H C -1.429 173.841 175.328 -0.096 0.000 1.054 195 H CA -0.483 55.518 56.048 -0.078 0.000 1.412 195 H CB 0.308 29.984 29.762 -0.144 0.000 1.385 195 H HN 0.265 nan 8.280 nan 0.000 0.600 196 P HA -0.011 nan 4.420 nan 0.000 0.263 196 P C 0.260 177.180 177.300 -0.635 0.000 1.448 196 P CA 0.269 62.688 63.100 -1.135 0.000 0.983 196 P CB 0.019 31.069 31.700 -1.084 0.000 1.481 197 Y N 1.578 121.688 120.300 -0.317 0.000 2.181 197 Y HA -0.092 4.457 4.550 -0.000 0.000 0.288 197 Y C -0.248 175.511 175.900 -0.235 0.000 1.146 197 Y CA 1.984 59.910 58.100 -0.290 0.000 1.164 197 Y CB -2.383 35.922 38.460 -0.258 0.000 0.982 197 Y HN 0.173 nan 8.280 nan 0.000 0.515 198 P HA -0.132 nan 4.420 nan 0.000 0.216 198 P C 1.513 178.814 177.300 0.002 0.000 1.150 198 P CA 2.215 65.335 63.100 0.033 0.000 0.837 198 P CB -0.044 31.744 31.700 0.146 0.000 0.786 199 T N -0.807 113.745 114.554 -0.003 0.000 2.770 199 T HA -0.033 4.317 4.350 -0.000 0.000 0.263 199 T C 1.761 176.231 174.700 -0.384 0.000 1.039 199 T CA 0.931 62.996 62.100 -0.058 0.000 1.142 199 T CB -0.800 68.043 68.868 -0.041 0.000 0.868 199 T HN 0.039 nan 8.240 nan 0.000 0.435 200 I N 0.908 121.020 120.570 -0.762 0.000 2.179 200 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 200 I C 2.440 178.155 176.117 -0.669 0.000 1.088 200 I CA 1.011 61.584 61.300 -1.211 0.000 1.357 200 I CB -0.402 36.861 38.000 -1.228 0.000 1.051 200 I HN 0.083 nan 8.210 nan 0.000 0.409 201 V N 0.863 120.598 119.914 -0.298 0.000 2.427 201 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 201 V C 2.620 178.716 176.094 0.004 0.000 1.051 201 V CA 1.860 64.118 62.300 -0.070 0.000 1.048 201 V CB -0.827 30.979 31.823 -0.030 0.000 0.666 201 V HN 0.432 nan 8.190 nan 0.000 0.456 202 R N 0.176 120.655 120.500 -0.034 0.000 2.083 202 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 202 R C 2.261 178.620 176.300 0.097 0.000 1.137 202 R CA 1.789 57.908 56.100 0.030 0.000 0.951 202 R CB -0.200 30.111 30.300 0.018 0.000 0.851 202 R HN 0.434 nan 8.270 nan 0.000 0.434 203 E N -0.029 120.207 120.200 0.059 0.000 2.150 203 E HA -0.145 4.204 4.350 -0.000 0.000 0.193 203 E C 1.506 178.372 176.600 0.444 0.000 0.985 203 E CA 0.841 57.361 56.400 0.201 0.000 0.814 203 E CB -0.089 29.751 29.700 0.233 0.000 0.752 203 E HN 0.344 nan 8.360 nan 0.000 0.466 204 F N 0.492 120.605 119.950 0.272 0.000 2.797 204 F HA 0.098 4.625 4.527 -0.000 0.000 0.302 204 F C 1.759 177.741 175.800 0.305 0.000 1.130 204 F CA 0.373 58.603 58.000 0.383 0.000 1.387 204 F CB 0.185 39.360 39.000 0.292 0.000 1.107 204 F HN -0.045 nan 8.300 nan 0.000 0.577 205 Q N -0.414 119.606 119.800 0.366 0.000 2.214 205 Q HA 0.101 4.441 4.340 -0.000 0.000 0.229 205 Q C 2.013 178.123 176.000 0.183 0.000 0.835 205 Q CA -0.006 55.949 55.803 0.254 0.000 0.953 205 Q CB 0.277 29.139 28.738 0.206 0.000 1.131 205 Q HN 0.497 nan 8.270 nan 0.000 0.501 206 R N 0.878 121.492 120.500 0.190 0.000 2.285 206 R HA -0.022 4.318 4.340 -0.000 0.000 0.213 206 R C 1.919 178.273 176.300 0.090 0.000 1.068 206 R CA 0.814 56.992 56.100 0.130 0.000 1.004 206 R CB -0.415 29.964 30.300 0.132 0.000 0.873 206 R HN 0.083 nan 8.270 nan 0.000 0.467 207 M N 0.426 120.080 119.600 0.090 0.000 2.358 207 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 207 M C 1.712 178.035 176.300 0.039 0.000 1.064 207 M CA 1.458 56.780 55.300 0.036 0.000 1.093 207 M CB -0.834 31.761 32.600 -0.009 0.000 1.401 207 M HN 0.191 nan 8.290 nan 0.000 0.440 208 I N 1.466 122.079 120.570 0.071 0.000 2.179 208 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 208 I C 2.795 178.970 176.117 0.096 0.000 1.088 208 I CA 1.621 62.969 61.300 0.080 0.000 1.357 208 I CB -1.061 36.993 38.000 0.090 0.000 1.051 208 I HN 0.444 nan 8.210 nan 0.000 0.409 209 G N -0.058 108.804 108.800 0.103 0.000 2.403 209 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 209 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 209 G C 1.487 176.329 174.900 -0.096 0.000 1.154 209 G CA 0.307 45.477 45.100 0.117 0.000 0.784 209 G HN 0.385 nan 8.290 nan 0.000 0.538 210 E N 0.529 120.675 120.200 -0.091 0.000 2.058 210 E HA -0.130 4.219 4.350 -0.000 0.000 0.194 210 E C 2.400 178.958 176.600 -0.070 0.000 0.997 210 E CA 1.238 57.566 56.400 -0.120 0.000 0.801 210 E CB -0.102 29.561 29.700 -0.062 0.000 0.746 210 E HN 0.540 nan 8.360 nan 0.000 0.450 211 E N 0.070 120.259 120.200 -0.018 0.000 2.077 211 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 211 E C 2.200 178.814 176.600 0.024 0.000 0.989 211 E CA 1.442 57.842 56.400 -0.000 0.000 0.800 211 E CB -0.084 29.623 29.700 0.012 0.000 0.746 211 E HN 0.168 nan 8.360 nan 0.000 0.452 212 T N 1.303 115.902 114.554 0.074 0.000 2.699 212 T HA -0.226 4.123 4.350 -0.000 0.000 0.268 212 T C 1.815 176.624 174.700 0.181 0.000 1.036 212 T CA 1.623 63.810 62.100 0.144 0.000 1.147 212 T CB -0.140 68.894 68.868 0.278 0.000 0.862 212 T HN 0.140 nan 8.240 nan 0.000 0.446 213 K N 0.926 121.412 120.400 0.143 0.000 2.057 213 K HA 0.011 4.330 4.320 -0.000 0.000 0.206 213 K C 2.502 179.126 176.600 0.039 0.000 1.050 213 K CA 1.196 57.551 56.287 0.114 0.000 0.935 213 K CB -0.297 32.063 32.500 -0.234 0.000 0.715 213 K HN 0.277 nan 8.250 nan 0.000 0.439 214 A N 0.988 123.805 122.820 -0.006 0.000 1.930 214 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 214 A C 2.010 179.585 177.584 -0.014 0.000 1.175 214 A CA 1.342 53.372 52.037 -0.012 0.000 0.627 214 A CB -0.437 18.552 19.000 -0.019 0.000 0.815 214 A HN 0.470 nan 8.150 nan 0.000 0.443 215 Q N -1.226 118.564 119.800 -0.017 0.000 2.079 215 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 215 Q C 2.000 177.935 176.000 -0.108 0.000 0.974 215 Q CA 1.432 57.207 55.803 -0.046 0.000 0.840 215 Q CB -0.246 28.469 28.738 -0.038 0.000 0.898 215 Q HN 0.651 nan 8.270 nan 0.000 0.430 216 I N 0.369 120.867 120.570 -0.119 0.000 2.353 216 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 216 I C 1.767 177.827 176.117 -0.095 0.000 1.119 216 I CA 1.014 62.191 61.300 -0.205 0.000 1.417 216 I CB 0.066 37.965 38.000 -0.168 0.000 1.078 216 I HN 0.147 nan 8.210 nan 0.000 0.421 217 L N -0.060 121.145 121.223 -0.030 0.000 2.046 217 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 217 L C 2.208 179.069 176.870 -0.016 0.000 1.077 217 L CA 1.807 56.642 54.840 -0.009 0.000 0.747 217 L CB -0.789 41.274 42.059 0.007 0.000 0.896 217 L HN 0.286 nan 8.230 nan 0.000 0.432 218 D N 0.303 120.690 120.400 -0.021 0.000 2.104 218 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 218 D C 2.091 178.387 176.300 -0.008 0.000 0.994 218 D CA 1.605 55.597 54.000 -0.013 0.000 0.830 218 D CB 0.163 40.956 40.800 -0.012 0.000 0.959 218 D HN 0.154 nan 8.370 nan 0.000 0.452 219 K N -0.830 119.553 120.400 -0.028 0.000 2.262 219 K HA 0.067 4.386 4.320 -0.000 0.000 0.200 219 K C 1.404 178.024 176.600 0.033 0.000 1.049 219 K CA 0.691 56.984 56.287 0.009 0.000 0.979 219 K CB 0.397 32.893 32.500 -0.005 0.000 0.773 219 K HN 0.121 nan 8.250 nan 0.000 0.474 220 E N -0.965 119.234 120.200 -0.002 0.000 2.541 220 E HA 0.083 4.433 4.350 -0.000 0.000 0.219 220 E C 0.752 177.361 176.600 0.016 0.000 0.922 220 E CA 0.471 56.887 56.400 0.026 0.000 1.095 220 E CB 1.514 31.228 29.700 0.023 0.000 1.112 220 E HN 0.352 nan 8.360 nan 0.000 0.516 221 G N 2.975 111.778 108.800 0.005 0.000 2.153 221 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.252 221 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.252 221 G C 0.308 175.215 174.900 0.012 0.000 0.994 221 G CA 1.037 46.143 45.100 0.009 0.000 0.698 221 G HN 0.349 nan 8.290 nan 0.000 0.521 222 R N -1.954 118.552 120.500 0.010 0.000 2.741 222 R HA 0.748 5.088 4.340 -0.000 0.000 0.274 222 R C -0.585 175.728 176.300 0.021 0.000 1.029 222 R CA -1.317 54.793 56.100 0.017 0.000 0.880 222 R CB 0.693 31.001 30.300 0.014 0.000 1.264 222 R HN 0.146 nan 8.270 nan 0.000 0.465 223 L N 0.665 121.908 121.223 0.034 0.000 2.439 223 L HA 0.508 4.848 4.340 -0.000 0.000 0.259 223 L C -2.015 174.840 176.870 -0.026 0.000 1.129 223 L CA -2.324 52.544 54.840 0.047 0.000 0.803 223 L CB 0.776 42.893 42.059 0.096 0.000 1.161 223 L HN 0.429 nan 8.230 nan 0.000 0.462 224 P HA 0.032 nan 4.420 nan 0.000 0.269 224 P C -0.341 176.886 177.300 -0.123 0.000 1.215 224 P CA -0.220 62.802 63.100 -0.130 0.000 0.780 224 P CB 0.570 32.122 31.700 -0.246 0.000 0.898 225 D N 0.171 120.521 120.400 -0.083 0.000 2.183 225 D HA 0.040 4.679 4.640 -0.000 0.000 0.203 225 D C 0.562 176.794 176.300 -0.113 0.000 0.969 225 D CA 1.366 55.319 54.000 -0.078 0.000 0.842 225 D CB 0.225 40.996 40.800 -0.048 0.000 0.957 225 D HN 0.430 nan 8.370 nan 0.000 0.484 226 A N 0.035 122.777 122.820 -0.130 0.000 2.589 226 A HA 0.503 4.823 4.320 -0.000 0.000 0.296 226 A C -0.992 176.491 177.584 -0.168 0.000 1.062 226 A CA -0.760 51.183 52.037 -0.157 0.000 0.686 226 A CB 1.637 20.581 19.000 -0.093 0.000 1.282 226 A HN -0.042 nan 8.150 nan 0.000 0.404 227 V N -0.491 119.302 119.914 -0.203 0.000 2.555 227 V HA 0.912 5.032 4.120 -0.000 0.000 0.302 227 V C -0.639 175.487 176.094 0.053 0.000 1.038 227 V CA -0.672 61.566 62.300 -0.103 0.000 0.887 227 V CB 1.099 32.816 31.823 -0.177 0.000 0.991 227 V HN 0.691 nan 8.190 nan 0.000 0.434 228 I N 3.824 124.460 120.570 0.109 0.000 2.533 228 I HA 0.898 5.068 4.170 -0.000 0.000 0.290 228 I C 0.063 176.259 176.117 0.131 0.000 1.056 228 I CA -0.615 60.767 61.300 0.137 0.000 1.057 228 I CB 1.999 40.067 38.000 0.113 0.000 1.240 228 I HN 1.039 nan 8.210 nan 0.000 0.423 229 A N 4.186 127.078 122.820 0.120 0.000 2.520 229 A HA 0.698 5.018 4.320 -0.000 0.000 0.298 229 A C -0.412 177.150 177.584 -0.036 0.000 1.051 229 A CA -0.721 51.315 52.037 -0.003 0.000 0.690 229 A CB 1.111 20.027 19.000 -0.140 0.000 1.281 229 A HN 0.948 nan 8.150 nan 0.000 0.402 230 C N 0.533 119.807 119.300 -0.044 0.000 2.656 230 C HA 0.742 5.201 4.460 -0.000 0.000 0.391 230 C C 0.153 175.069 174.990 -0.123 0.000 1.300 230 C CA -0.478 58.511 59.018 -0.047 0.000 2.302 230 C CB -0.204 27.523 27.740 -0.021 0.000 2.655 230 C HN 0.721 nan 8.230 nan 0.000 0.656 231 V N 3.806 123.650 119.914 -0.117 0.000 2.419 231 V HA 0.559 4.679 4.120 -0.000 0.000 0.287 231 V C 0.828 176.856 176.094 -0.110 0.000 1.017 231 V CA 0.681 62.884 62.300 -0.161 0.000 0.844 231 V CB 0.733 32.456 31.823 -0.167 0.000 1.011 231 V HN 1.282 nan 8.190 nan 0.000 0.429 232 G N 3.288 112.035 108.800 -0.088 0.000 2.724 232 G HA2 0.258 4.218 3.960 -0.000 0.000 0.217 232 G HA3 0.258 4.218 3.960 -0.000 0.000 0.217 232 G C 1.206 176.140 174.900 0.057 0.000 1.251 232 G CA 0.921 46.006 45.100 -0.026 0.000 0.867 232 G HN 0.812 nan 8.290 nan 0.000 0.590 233 G N -1.367 107.416 108.800 -0.028 0.000 2.784 233 G HA2 0.409 4.369 3.960 -0.000 0.000 0.208 233 G HA3 0.409 4.369 3.960 -0.000 0.000 0.208 233 G C 1.013 175.866 174.900 -0.079 0.000 1.120 233 G CA 0.853 45.892 45.100 -0.100 0.000 0.774 233 G HN 1.659 nan 8.290 nan 0.000 0.528 234 G N 0.098 108.842 108.800 -0.095 0.000 2.227 234 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.168 234 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.168 234 G C 1.518 176.454 174.900 0.061 0.000 1.006 234 G CA 0.967 46.036 45.100 -0.052 0.000 0.684 234 G HN 1.099 nan 8.290 nan 0.000 0.489 235 S N 1.475 117.174 115.700 -0.001 0.000 2.357 235 S HA -0.131 4.339 4.470 -0.000 0.000 0.221 235 S C 2.179 176.771 174.600 -0.014 0.000 1.031 235 S CA 1.667 59.892 58.200 0.043 0.000 0.982 235 S CB -0.602 62.662 63.200 0.106 0.000 0.853 235 S HN 0.905 nan 8.310 nan 0.000 0.458 236 N N 3.037 121.613 118.700 -0.207 0.000 2.188 236 N HA -0.070 4.669 4.740 -0.000 0.000 0.184 236 N C 1.928 177.257 175.510 -0.303 0.000 1.018 236 N CA 1.369 54.127 53.050 -0.488 0.000 0.858 236 N CB -0.598 37.223 38.487 -1.110 0.000 0.989 236 N HN 0.549 nan 8.380 nan 0.000 0.426 237 A N 1.306 123.927 122.820 -0.331 0.000 1.873 237 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 237 A C 2.239 179.430 177.584 -0.655 0.000 1.186 237 A CA 0.878 52.558 52.037 -0.596 0.000 0.616 237 A CB -0.631 17.961 19.000 -0.680 0.000 0.823 237 A HN 0.285 nan 8.150 nan 0.000 0.442 238 I N 0.172 120.631 120.570 -0.186 0.000 2.493 238 I HA -0.053 4.117 4.170 -0.000 0.000 0.254 238 I C 2.288 178.397 176.117 -0.013 0.000 1.160 238 I CA 1.181 62.413 61.300 -0.113 0.000 1.445 238 I CB -0.494 37.426 38.000 -0.133 0.000 1.086 238 I HN 0.241 nan 8.210 nan 0.000 0.433 239 G N 0.167 108.959 108.800 -0.013 0.000 2.418 239 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 239 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 239 G C 1.616 176.571 174.900 0.093 0.000 1.158 239 G CA 1.152 46.288 45.100 0.060 0.000 0.771 239 G HN 0.383 nan 8.290 nan 0.000 0.545 240 M N -0.109 119.527 119.600 0.060 0.000 2.156 240 M HA 0.216 4.696 4.480 -0.000 0.000 0.264 240 M C 1.884 178.468 176.300 0.472 0.000 1.067 240 M CA 1.062 56.492 55.300 0.217 0.000 1.131 240 M CB -0.460 32.230 32.600 0.149 0.000 1.368 240 M HN 0.104 nan 8.290 nan 0.000 0.416 241 F N 0.288 120.363 119.950 0.207 0.000 2.367 241 F HA 0.226 4.753 4.527 -0.000 0.000 0.298 241 F C 2.464 178.393 175.800 0.215 0.000 1.094 241 F CA 0.470 58.613 58.000 0.239 0.000 1.409 241 F CB -1.952 37.142 39.000 0.157 0.000 1.064 241 F HN 0.266 nan 8.300 nan 0.000 0.528 242 A N 0.149 123.162 122.820 0.323 0.000 1.865 242 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 242 A C 1.971 179.625 177.584 0.117 0.000 1.191 242 A CA 2.233 54.387 52.037 0.195 0.000 0.623 242 A CB -1.079 18.002 19.000 0.135 0.000 0.826 242 A HN 0.284 nan 8.150 nan 0.000 0.444 243 D N -2.074 118.330 120.400 0.006 0.000 2.348 243 D HA -0.020 4.619 4.640 -0.000 0.000 0.216 243 D C 0.896 177.033 176.300 -0.272 0.000 0.970 243 D CA 0.664 54.556 54.000 -0.180 0.000 0.889 243 D CB -0.164 40.424 40.800 -0.353 0.000 0.912 243 D HN 0.420 nan 8.370 nan 0.000 0.524 244 F N -0.451 119.545 119.950 0.076 0.000 2.727 244 F HA 0.313 4.840 4.527 -0.000 0.000 0.302 244 F C 1.752 177.566 175.800 0.022 0.000 1.097 244 F CA -0.192 57.831 58.000 0.039 0.000 1.330 244 F CB -0.061 38.954 39.000 0.026 0.000 1.084 244 F HN -0.020 nan 8.300 nan 0.000 0.578 245 I N 0.295 120.976 120.570 0.186 0.000 2.226 245 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 245 I C 1.446 177.622 176.117 0.099 0.000 1.100 245 I CA 1.656 63.033 61.300 0.129 0.000 1.374 245 I CB -0.382 37.701 38.000 0.139 0.000 1.057 245 I HN 0.194 nan 8.210 nan 0.000 0.413 246 N N 0.093 118.849 118.700 0.093 0.000 2.461 246 N HA -0.052 4.688 4.740 -0.000 0.000 0.188 246 N C -0.342 175.210 175.510 0.070 0.000 1.134 246 N CA 0.079 53.173 53.050 0.072 0.000 0.878 246 N CB 0.178 38.700 38.487 0.059 0.000 0.972 246 N HN 0.228 nan 8.380 nan 0.000 0.456 247 D N 0.744 121.203 120.400 0.099 0.000 2.468 247 D HA 0.010 4.650 4.640 -0.000 0.000 0.218 247 D C 1.231 177.572 176.300 0.068 0.000 1.155 247 D CA 0.162 54.224 54.000 0.102 0.000 0.924 247 D CB 1.052 41.967 40.800 0.191 0.000 1.029 247 D HN 0.270 nan 8.370 nan 0.000 0.515 248 T N -1.928 112.650 114.554 0.040 0.000 2.962 248 T HA -0.184 4.165 4.350 -0.000 0.000 0.270 248 T C 1.851 176.549 174.700 -0.003 0.000 1.088 248 T CA 0.973 63.083 62.100 0.016 0.000 1.127 248 T CB -0.028 68.848 68.868 0.014 0.000 0.883 248 T HN 0.231 nan 8.240 nan 0.000 0.493 249 S N 0.520 116.222 115.700 0.003 0.000 2.515 249 S HA 0.133 4.603 4.470 -0.000 0.000 0.231 249 S C 0.650 175.226 174.600 -0.039 0.000 0.987 249 S CA -0.375 57.817 58.200 -0.014 0.000 0.936 249 S CB -0.598 62.600 63.200 -0.004 0.000 0.766 249 S HN 0.372 nan 8.310 nan 0.000 0.528 250 V N 2.521 122.408 119.914 -0.044 0.000 2.385 250 V HA 0.598 4.718 4.120 -0.000 0.000 0.269 250 V C 1.061 177.058 176.094 -0.162 0.000 1.043 250 V CA -0.448 61.781 62.300 -0.118 0.000 0.906 250 V CB 0.494 32.233 31.823 -0.140 0.000 0.995 250 V HN 0.444 nan 8.190 nan 0.000 0.467 251 G N 5.197 113.891 108.800 -0.177 0.000 2.442 251 G HA2 0.514 4.474 3.960 -0.000 0.000 0.249 251 G HA3 0.514 4.474 3.960 -0.000 0.000 0.249 251 G C -0.617 174.092 174.900 -0.318 0.000 1.263 251 G CA -0.479 44.500 45.100 -0.203 0.000 0.846 251 G HN 0.641 nan 8.290 nan 0.000 0.555 252 L N 2.579 123.531 121.223 -0.453 0.000 2.316 252 L HA 0.467 4.806 4.340 -0.000 0.000 0.280 252 L C -0.325 176.133 176.870 -0.687 0.000 1.006 252 L CA -0.447 53.875 54.840 -0.864 0.000 0.836 252 L CB 1.500 42.752 42.059 -1.346 0.000 1.221 252 L HN 0.310 nan 8.230 nan 0.000 0.418 253 I N 2.484 122.841 120.570 -0.355 0.000 2.389 253 I HA 0.479 4.649 4.170 -0.000 0.000 0.288 253 I C 0.482 176.590 176.117 -0.014 0.000 0.999 253 I CA -0.403 60.755 61.300 -0.238 0.000 1.129 253 I CB 2.025 39.949 38.000 -0.126 0.000 1.288 253 I HN 0.608 nan 8.210 nan 0.000 0.444 254 G N 5.511 114.169 108.800 -0.237 0.000 2.372 254 G HA2 0.593 4.553 3.960 -0.000 0.000 0.323 254 G HA3 0.593 4.553 3.960 -0.000 0.000 0.323 254 G C -0.881 174.012 174.900 -0.013 0.000 1.152 254 G CA -0.341 44.741 45.100 -0.031 0.000 0.906 254 G HN 0.334 nan 8.290 nan 0.000 0.460 255 V N 2.900 122.823 119.914 0.015 0.000 2.350 255 V HA 0.295 4.415 4.120 -0.000 0.000 0.285 255 V C 0.034 176.143 176.094 0.025 0.000 1.014 255 V CA -0.766 61.542 62.300 0.014 0.000 0.831 255 V CB 1.006 32.857 31.823 0.047 0.000 1.000 255 V HN 0.800 nan 8.190 nan 0.000 0.433 256 E N 6.328 126.551 120.200 0.039 0.000 2.318 256 E HA 0.343 4.692 4.350 -0.000 0.000 0.265 256 E C -2.463 174.137 176.600 -0.001 0.000 1.069 256 E CA -1.980 54.420 56.400 0.001 0.000 0.893 256 E CB 1.206 30.925 29.700 0.031 0.000 1.076 256 E HN 0.420 nan 8.360 nan 0.000 0.414 257 P HA 0.018 nan 4.420 nan 0.000 0.276 257 P C 0.077 177.418 177.300 0.068 0.000 1.253 257 P CA 0.040 63.097 63.100 -0.071 0.000 0.766 257 P CB 0.990 32.533 31.700 -0.263 0.000 0.845 258 G N 2.582 111.460 108.800 0.130 0.000 2.985 258 G HA2 0.257 4.217 3.960 -0.000 0.000 0.209 258 G HA3 0.257 4.217 3.960 -0.000 0.000 0.209 258 G C 0.965 175.961 174.900 0.160 0.000 1.165 258 G CA 0.507 45.666 45.100 0.098 0.000 0.776 258 G HN 0.801 nan 8.290 nan 0.000 0.541 259 G N 0.723 109.615 108.800 0.153 0.000 2.622 259 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.307 259 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.307 259 G C 0.846 175.834 174.900 0.148 0.000 1.226 259 G CA 0.486 45.697 45.100 0.186 0.000 0.997 259 G HN 0.394 nan 8.290 nan 0.000 0.551 260 H N 2.601 121.851 119.070 0.299 0.000 2.547 260 H HA 0.398 4.954 4.556 -0.000 0.000 0.266 260 H C 1.512 176.893 175.328 0.088 0.000 0.988 260 H CA 1.536 57.661 56.048 0.129 0.000 1.147 260 H CB -0.239 29.526 29.762 0.005 0.000 1.365 260 H HN 1.818 nan 8.280 nan 0.000 0.589 261 G N 0.235 109.149 108.800 0.191 0.000 2.653 261 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.656 261 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.656 261 G C 0.452 175.398 174.900 0.077 0.000 1.419 261 G CA -0.535 44.627 45.100 0.103 0.000 0.862 261 G HN -0.007 nan 8.290 nan 0.000 0.639 262 I N 1.529 122.069 120.570 -0.051 0.000 2.151 262 I HA -0.162 4.008 4.170 -0.000 0.000 0.243 262 I C 2.894 178.995 176.117 -0.027 0.000 1.080 262 I CA 2.418 63.600 61.300 -0.196 0.000 1.339 262 I CB -0.852 36.825 38.000 -0.537 0.000 1.039 262 I HN 0.870 nan 8.210 nan 0.000 0.409 263 E N 1.196 121.381 120.200 -0.024 0.000 2.267 263 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 263 E C 1.753 178.378 176.600 0.042 0.000 0.998 263 E CA 1.803 58.209 56.400 0.010 0.000 0.830 263 E CB -1.211 28.492 29.700 0.004 0.000 0.751 263 E HN 0.619 nan 8.360 nan 0.000 0.491 264 T N -3.185 111.410 114.554 0.067 0.000 3.055 264 T HA 0.241 4.591 4.350 -0.000 0.000 0.265 264 T C 1.669 176.408 174.700 0.064 0.000 1.111 264 T CA 1.117 63.255 62.100 0.062 0.000 1.118 264 T CB -0.321 68.597 68.868 0.084 0.000 0.909 264 T HN 0.413 nan 8.240 nan 0.000 0.501 265 G N 1.085 109.956 108.800 0.119 0.000 2.184 265 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.264 265 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.264 265 G C -0.014 174.850 174.900 -0.060 0.000 0.975 265 G CA 0.174 45.309 45.100 0.059 0.000 0.642 265 G HN 0.580 nan 8.290 nan 0.000 0.536 266 E N 1.144 121.374 120.200 0.051 0.000 2.167 266 E HA 0.482 4.832 4.350 -0.000 0.000 0.247 266 E C 0.390 177.114 176.600 0.207 0.000 0.961 266 E CA 0.020 56.440 56.400 0.034 0.000 0.797 266 E CB 0.453 30.166 29.700 0.021 0.000 1.182 266 E HN 0.911 nan 8.360 nan 0.000 0.437 267 H N -1.709 117.460 119.070 0.165 0.000 2.984 267 H HA 0.694 5.250 4.556 -0.000 0.000 0.277 267 H C 0.123 175.489 175.328 0.064 0.000 1.502 267 H CA -1.032 55.090 56.048 0.124 0.000 1.195 267 H CB 0.962 30.755 29.762 0.052 0.000 1.866 267 H HN 0.160 nan 8.280 nan 0.000 0.594 268 G N -1.104 107.862 108.800 0.275 0.000 4.885 268 G HA2 0.532 4.492 3.960 -0.000 0.000 0.263 268 G HA3 0.532 4.492 3.960 -0.000 0.000 0.263 268 G C -0.556 174.453 174.900 0.181 0.000 1.168 268 G CA 0.008 45.193 45.100 0.141 0.000 0.906 268 G HN 0.846 nan 8.290 nan 0.000 0.575 269 A N 1.725 124.773 122.820 0.379 0.000 3.150 269 A HA 0.660 4.980 4.320 -0.000 0.000 0.328 269 A C -0.944 176.749 177.584 0.182 0.000 1.104 269 A CA -1.215 50.929 52.037 0.178 0.000 0.937 269 A CB 0.922 19.977 19.000 0.092 0.000 1.073 269 A HN 0.170 nan 8.150 nan 0.000 0.497 270 P HA -0.179 nan 4.420 nan 0.000 0.218 270 P C 1.621 178.916 177.300 -0.009 0.000 1.149 270 P CA 0.574 63.718 63.100 0.073 0.000 0.817 270 P CB 0.268 31.981 31.700 0.022 0.000 0.785 271 L N -0.557 120.621 121.223 -0.076 0.000 2.017 271 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 271 L C 2.185 178.944 176.870 -0.184 0.000 1.073 271 L CA 1.892 56.619 54.840 -0.187 0.000 0.745 271 L CB -0.289 41.570 42.059 -0.333 0.000 0.894 271 L HN -0.172 nan 8.230 nan 0.000 0.432 272 K N -1.605 118.672 120.400 -0.205 0.000 2.352 272 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 272 K C 0.588 176.764 176.600 -0.707 0.000 1.038 272 K CA 0.542 56.575 56.287 -0.424 0.000 1.023 272 K CB 0.292 32.508 32.500 -0.473 0.000 0.840 272 K HN 0.498 nan 8.250 nan 0.000 0.519 273 H N -1.183 117.875 119.070 -0.020 0.000 2.865 273 H HA 0.276 4.832 4.556 -0.000 0.000 0.247 273 H C 0.700 176.084 175.328 0.093 0.000 1.181 273 H CA -0.038 56.015 56.048 0.008 0.000 0.975 273 H CB 0.978 30.671 29.762 -0.114 0.000 1.899 273 H HN 0.076 nan 8.280 nan 0.000 0.651 274 G N 0.442 109.314 108.800 0.120 0.000 2.940 274 G HA2 0.569 4.529 3.960 -0.000 0.000 0.164 274 G HA3 0.569 4.529 3.960 -0.000 0.000 0.164 274 G C -0.605 174.335 174.900 0.067 0.000 1.326 274 G CA -0.618 44.545 45.100 0.105 0.000 1.020 274 G HN 0.113 nan 8.290 nan 0.000 0.586 275 R N -1.255 119.277 120.500 0.054 0.000 2.548 275 R HA 0.451 4.791 4.340 -0.000 0.000 0.280 275 R C -1.041 175.299 176.300 0.068 0.000 1.061 275 R CA -0.570 55.564 56.100 0.057 0.000 0.915 275 R CB 2.328 32.656 30.300 0.046 0.000 1.210 275 R HN 0.357 nan 8.270 nan 0.000 0.442 276 V N 3.114 123.088 119.914 0.100 0.000 2.694 276 V HA 0.342 4.461 4.120 -0.000 0.000 0.306 276 V C 0.947 177.094 176.094 0.089 0.000 1.054 276 V CA 0.943 63.327 62.300 0.140 0.000 1.161 276 V CB 0.930 32.874 31.823 0.202 0.000 0.916 276 V HN 0.960 nan 8.190 nan 0.000 0.490 277 G N 4.067 112.919 108.800 0.087 0.000 2.788 277 G HA2 0.737 4.696 3.960 -0.000 0.000 0.293 277 G HA3 0.737 4.696 3.960 -0.000 0.000 0.293 277 G C -1.406 173.509 174.900 0.025 0.000 1.392 277 G CA -0.838 44.289 45.100 0.046 0.000 0.810 277 G HN 0.549 nan 8.290 nan 0.000 0.508 278 I N 0.852 121.411 120.570 -0.018 0.000 2.410 278 I HA 0.514 4.683 4.170 -0.000 0.000 0.286 278 I C -1.223 174.946 176.117 0.085 0.000 1.009 278 I CA -0.631 60.608 61.300 -0.103 0.000 1.111 278 I CB 1.687 39.471 38.000 -0.359 0.000 1.262 278 I HN 0.567 nan 8.210 nan 0.000 0.443 279 Y N 6.876 127.179 120.300 0.004 0.000 2.641 279 Y HA 0.304 4.854 4.550 -0.000 0.000 0.333 279 Y C -0.268 175.774 175.900 0.236 0.000 1.174 279 Y CA -1.589 56.564 58.100 0.088 0.000 1.057 279 Y CB 0.942 39.429 38.460 0.045 0.000 1.322 279 Y HN 0.457 nan 8.280 nan 0.000 0.457 280 F N 3.687 122.986 119.950 -1.085 0.000 3.090 280 F HA -0.112 4.415 4.527 -0.000 0.000 0.282 280 F C 1.036 176.736 175.800 -0.167 0.000 0.923 280 F CA 2.297 59.870 58.000 -0.710 0.000 0.977 280 F CB -0.946 37.613 39.000 -0.734 0.000 0.954 280 F HN 1.599 nan 8.300 nan 0.000 0.695 281 G N 0.682 109.434 108.800 -0.080 0.000 2.159 281 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.256 281 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.256 281 G C 0.234 175.231 174.900 0.162 0.000 0.977 281 G CA 0.593 45.702 45.100 0.014 0.000 0.652 281 G HN 1.448 nan 8.290 nan 0.000 0.531 282 M N -2.212 117.491 119.600 0.171 0.000 2.569 282 M HA 0.748 5.227 4.480 -0.000 0.000 0.279 282 M C -0.791 175.592 176.300 0.138 0.000 1.253 282 M CA -1.199 54.248 55.300 0.245 0.000 0.867 282 M CB 1.811 34.523 32.600 0.188 0.000 1.727 282 M HN -0.015 nan 8.290 nan 0.000 0.467 283 K N 1.543 122.062 120.400 0.198 0.000 2.234 283 K HA 0.829 5.149 4.320 -0.000 0.000 0.277 283 K C -1.475 175.329 176.600 0.340 0.000 1.038 283 K CA -0.117 56.267 56.287 0.161 0.000 0.888 283 K CB 1.144 33.783 32.500 0.232 0.000 1.091 283 K HN 0.873 nan 8.250 nan 0.000 0.467 284 A N 4.883 127.875 122.820 0.287 0.000 2.586 284 A HA 0.491 4.811 4.320 -0.000 0.000 0.291 284 A C -2.981 174.706 177.584 0.172 0.000 1.062 284 A CA -1.349 50.856 52.037 0.280 0.000 0.666 284 A CB 1.234 20.346 19.000 0.186 0.000 1.281 284 A HN 0.523 nan 8.150 nan 0.000 0.421 285 P HA 0.425 nan 4.420 nan 0.000 0.268 285 P C -0.722 176.597 177.300 0.032 0.000 1.204 285 P CA 0.364 63.492 63.100 0.046 0.000 0.768 285 P CB 0.299 31.976 31.700 -0.037 0.000 0.842 286 M N 2.439 122.056 119.600 0.028 0.000 2.572 286 M HA 0.426 4.906 4.480 -0.000 0.000 0.299 286 M C -0.329 175.961 176.300 -0.017 0.000 1.205 286 M CA -1.019 54.278 55.300 -0.005 0.000 0.876 286 M CB 1.744 34.348 32.600 0.007 0.000 1.728 286 M HN 0.205 nan 8.290 nan 0.000 0.458 287 M N 2.937 122.503 119.600 -0.057 0.000 2.146 287 M HA 0.305 4.785 4.480 -0.000 0.000 0.352 287 M C -0.277 175.974 176.300 -0.083 0.000 1.343 287 M CA 0.256 55.521 55.300 -0.059 0.000 1.115 287 M CB -0.373 32.171 32.600 -0.093 0.000 1.657 287 M HN 0.587 nan 8.290 nan 0.000 0.471 288 Q N 1.124 120.888 119.800 -0.059 0.000 2.472 288 Q HA 0.557 4.897 4.340 -0.000 0.000 0.281 288 Q C -0.574 175.398 176.000 -0.047 0.000 0.997 288 Q CA -1.037 54.724 55.803 -0.069 0.000 0.828 288 Q CB 0.915 29.618 28.738 -0.059 0.000 1.443 288 Q HN 0.661 nan 8.270 nan 0.000 0.390 289 T N -1.414 113.109 114.554 -0.052 0.000 2.680 289 T HA 0.364 4.714 4.350 -0.000 0.000 0.314 289 T C 1.280 175.968 174.700 -0.021 0.000 1.045 289 T CA 0.140 62.219 62.100 -0.035 0.000 1.025 289 T CB 0.672 69.517 68.868 -0.038 0.000 1.000 289 T HN 0.821 nan 8.240 nan 0.000 0.535 290 A N 0.170 122.983 122.820 -0.013 0.000 1.972 290 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 290 A C 1.993 179.573 177.584 -0.007 0.000 1.169 290 A CA 1.465 53.500 52.037 -0.004 0.000 0.635 290 A CB -0.835 18.164 19.000 -0.001 0.000 0.810 290 A HN 0.866 nan 8.150 nan 0.000 0.446 291 D N -1.623 118.770 120.400 -0.013 0.000 2.355 291 D HA 0.241 4.881 4.640 -0.000 0.000 0.218 291 D C 1.260 177.549 176.300 -0.017 0.000 1.004 291 D CA 1.167 55.159 54.000 -0.013 0.000 0.880 291 D CB 0.202 40.992 40.800 -0.017 0.000 0.911 291 D HN 0.570 nan 8.370 nan 0.000 0.528 292 G N 0.602 109.387 108.800 -0.024 0.000 2.134 292 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.209 292 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.209 292 G C 0.068 174.934 174.900 -0.057 0.000 0.993 292 G CA -0.432 44.650 45.100 -0.031 0.000 0.669 292 G HN 0.151 nan 8.290 nan 0.000 0.519 293 Q N 0.296 120.057 119.800 -0.066 0.000 2.259 293 Q HA 0.500 4.840 4.340 -0.000 0.000 0.249 293 Q C 0.836 176.753 176.000 -0.139 0.000 0.914 293 Q CA -0.510 55.235 55.803 -0.097 0.000 0.904 293 Q CB 1.500 30.191 28.738 -0.078 0.000 1.213 293 Q HN 0.350 nan 8.270 nan 0.000 0.428 294 I N 1.654 122.091 120.570 -0.221 0.000 2.575 294 I HA 0.150 4.320 4.170 -0.000 0.000 0.285 294 I C 0.829 176.817 176.117 -0.216 0.000 1.085 294 I CA 0.284 61.410 61.300 -0.290 0.000 1.403 294 I CB 0.212 37.860 38.000 -0.587 0.000 1.409 294 I HN 0.497 nan 8.210 nan 0.000 0.557 295 E N 3.683 123.776 120.200 -0.178 0.000 2.339 295 E HA 0.423 4.773 4.350 -0.000 0.000 0.262 295 E C -0.826 175.694 176.600 -0.134 0.000 0.934 295 E CA -0.862 55.457 56.400 -0.134 0.000 0.802 295 E CB 1.761 31.398 29.700 -0.106 0.000 1.275 295 E HN 0.470 nan 8.360 nan 0.000 0.427 296 E N 0.359 120.501 120.200 -0.097 0.000 2.349 296 E HA 0.240 4.590 4.350 -0.000 0.000 0.262 296 E C -0.772 175.786 176.600 -0.069 0.000 1.088 296 E CA -0.175 56.178 56.400 -0.078 0.000 0.899 296 E CB 1.213 30.892 29.700 -0.036 0.000 1.044 296 E HN 0.137 nan 8.360 nan 0.000 0.420 297 S N 0.928 116.590 115.700 -0.064 0.000 2.585 297 S HA 0.240 4.710 4.470 -0.000 0.000 0.277 297 S C -1.236 173.353 174.600 -0.018 0.000 1.241 297 S CA -0.466 57.704 58.200 -0.049 0.000 1.041 297 S CB 0.377 63.544 63.200 -0.055 0.000 0.987 297 S HN 0.391 nan 8.310 nan 0.000 0.512 298 Y N 1.834 122.088 120.300 -0.076 0.000 2.364 298 Y HA 0.648 5.198 4.550 -0.000 0.000 0.340 298 Y C -0.260 175.598 175.900 -0.070 0.000 0.975 298 Y CA -0.350 57.706 58.100 -0.073 0.000 1.089 298 Y CB 1.353 39.761 38.460 -0.086 0.000 1.192 298 Y HN 0.579 nan 8.280 nan 0.000 0.454 299 S N 5.883 120.675 115.700 -1.513 0.000 2.550 299 S HA 0.318 4.787 4.470 -0.000 0.000 0.270 299 S C 0.290 174.301 174.600 -0.982 0.000 1.145 299 S CA -0.740 56.785 58.200 -1.124 0.000 0.852 299 S CB 1.040 63.968 63.200 -0.454 0.000 1.119 299 S HN 0.974 nan 8.310 nan 0.000 0.465 300 I N 2.404 122.705 120.570 -0.450 0.000 2.454 300 I HA 0.005 4.175 4.170 -0.000 0.000 0.254 300 I C 0.846 176.906 176.117 -0.096 0.000 1.156 300 I CA 1.094 62.312 61.300 -0.136 0.000 1.433 300 I CB -0.059 37.942 38.000 0.003 0.000 1.082 300 I HN 0.553 nan 8.210 nan 0.000 0.432 301 S N 0.277 115.926 115.700 -0.085 0.000 2.465 301 S HA 0.438 4.908 4.470 -0.000 0.000 0.279 301 S C 1.076 175.618 174.600 -0.097 0.000 1.201 301 S CA 0.030 58.205 58.200 -0.043 0.000 1.053 301 S CB 1.519 64.728 63.200 0.015 0.000 0.953 301 S HN 0.389 nan 8.310 nan 0.000 0.488 302 A N 4.353 127.143 122.820 -0.050 0.000 2.067 302 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 302 A C 1.863 179.428 177.584 -0.033 0.000 1.158 302 A CA 1.368 53.380 52.037 -0.042 0.000 0.661 302 A CB -0.762 18.236 19.000 -0.002 0.000 0.801 302 A HN 0.951 nan 8.150 nan 0.000 0.452 303 G N -1.169 107.618 108.800 -0.022 0.000 2.985 303 G HA2 0.306 4.266 3.960 -0.000 0.000 0.209 303 G HA3 0.306 4.266 3.960 -0.000 0.000 0.209 303 G C 0.721 175.605 174.900 -0.027 0.000 1.165 303 G CA -0.075 45.020 45.100 -0.008 0.000 0.776 303 G HN 0.397 nan 8.290 nan 0.000 0.541 304 L N 1.792 122.968 121.223 -0.077 0.000 3.036 304 L HA 0.199 4.539 4.340 -0.000 0.000 0.237 304 L C 0.895 177.726 176.870 -0.065 0.000 1.319 304 L CA -0.210 54.571 54.840 -0.098 0.000 1.112 304 L CB 0.393 42.317 42.059 -0.224 0.000 1.480 304 L HN 0.189 nan 8.230 nan 0.000 0.506 305 D N -0.841 119.550 120.400 -0.015 0.000 2.350 305 D HA -0.107 4.533 4.640 -0.000 0.000 0.213 305 D C 0.646 176.978 176.300 0.053 0.000 1.031 305 D CA -0.368 53.628 54.000 -0.006 0.000 0.861 305 D CB 0.066 40.860 40.800 -0.011 0.000 0.926 305 D HN 0.081 nan 8.370 nan 0.000 0.520 306 F N 3.467 123.372 119.950 -0.075 0.000 2.541 306 F HA 0.195 4.722 4.527 -0.000 0.000 0.378 306 F C -1.621 174.152 175.800 -0.044 0.000 1.068 306 F CA -2.424 55.533 58.000 -0.072 0.000 1.199 306 F CB 1.004 39.960 39.000 -0.073 0.000 1.091 306 F HN -0.191 nan 8.300 nan 0.000 0.555 307 P HA 0.034 nan 4.420 nan 0.000 0.255 307 P C -0.166 176.904 177.300 -0.384 0.000 1.357 307 P CA 0.474 63.359 63.100 -0.358 0.000 0.839 307 P CB 0.425 31.953 31.700 -0.286 0.000 1.356 308 S N -1.504 113.843 115.700 -0.588 0.000 3.359 308 S HA 0.692 5.162 4.470 -0.000 0.000 0.323 308 S C -1.421 173.250 174.600 0.119 0.000 1.143 308 S CA -0.542 57.517 58.200 -0.234 0.000 0.989 308 S CB 1.279 64.353 63.200 -0.210 0.000 1.375 308 S HN -0.111 nan 8.310 nan 0.000 0.728 309 V N 0.295 120.363 119.914 0.256 0.000 3.167 309 V HA 0.682 4.801 4.120 -0.000 0.000 0.293 309 V C 0.050 176.264 176.094 0.201 0.000 1.379 309 V CA 0.060 62.490 62.300 0.216 0.000 1.019 309 V CB 1.300 33.121 31.823 -0.003 0.000 1.115 309 V HN 1.224 nan 8.190 nan 0.000 0.442 310 G N 4.689 113.587 108.800 0.163 0.000 2.432 310 G HA2 0.371 4.331 3.960 -0.000 0.000 0.239 310 G HA3 0.371 4.331 3.960 -0.000 0.000 0.239 310 G C -1.341 173.561 174.900 0.004 0.000 1.291 310 G CA -0.167 44.995 45.100 0.104 0.000 0.863 310 G HN 0.687 nan 8.290 nan 0.000 0.560 311 P HA -0.144 nan 4.420 nan 0.000 0.221 311 P C 1.348 178.539 177.300 -0.181 0.000 1.150 311 P CA 0.979 64.096 63.100 0.028 0.000 0.800 311 P CB 0.294 32.178 31.700 0.307 0.000 0.787 312 Q N -0.966 118.456 119.800 -0.630 0.000 2.167 312 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 312 Q C 2.212 178.018 176.000 -0.323 0.000 0.970 312 Q CA 1.066 56.352 55.803 -0.861 0.000 0.855 312 Q CB -0.253 27.720 28.738 -1.274 0.000 0.911 312 Q HN 0.360 nan 8.270 nan 0.000 0.438 313 H N -0.730 118.234 119.070 -0.177 0.000 2.363 313 H HA -0.014 4.542 4.556 -0.000 0.000 0.301 313 H C 1.920 177.058 175.328 -0.318 0.000 1.074 313 H CA 1.319 57.293 56.048 -0.124 0.000 1.354 313 H CB -0.043 29.590 29.762 -0.215 0.000 1.397 313 H HN 0.413 nan 8.280 nan 0.000 0.516 314 A N 0.764 123.376 122.820 -0.347 0.000 1.972 314 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 314 A C 2.252 179.580 177.584 -0.426 0.000 1.169 314 A CA 1.337 52.951 52.037 -0.705 0.000 0.635 314 A CB -0.795 17.343 19.000 -1.436 0.000 0.810 314 A HN 0.450 nan 8.150 nan 0.000 0.446 315 Y N 0.306 120.519 120.300 -0.145 0.000 2.184 315 Y HA -0.045 4.505 4.550 -0.000 0.000 0.290 315 Y C 1.888 177.900 175.900 0.186 0.000 1.129 315 Y CA 1.547 59.811 58.100 0.272 0.000 1.144 315 Y CB -0.393 38.313 38.460 0.410 0.000 0.995 315 Y HN 0.186 nan 8.280 nan 0.000 0.513 316 L N 0.420 121.631 121.223 -0.020 0.000 2.083 316 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 316 L C 2.288 179.181 176.870 0.038 0.000 1.083 316 L CA 1.754 56.572 54.840 -0.036 0.000 0.752 316 L CB -0.675 41.489 42.059 0.175 0.000 0.899 316 L HN 0.308 nan 8.230 nan 0.000 0.433 317 N N -0.519 118.267 118.700 0.143 0.000 2.084 317 N HA -0.223 4.517 4.740 -0.000 0.000 0.190 317 N C 2.037 177.573 175.510 0.044 0.000 1.030 317 N CA 1.678 54.828 53.050 0.168 0.000 0.849 317 N CB -0.114 38.394 38.487 0.035 0.000 1.012 317 N HN 0.123 nan 8.380 nan 0.000 0.423 318 S N -0.174 115.541 115.700 0.025 0.000 2.382 318 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 318 S C 1.792 176.390 174.600 -0.003 0.000 1.027 318 S CA 1.273 59.515 58.200 0.071 0.000 0.991 318 S CB -0.618 62.732 63.200 0.250 0.000 0.823 318 S HN 0.530 nan 8.310 nan 0.000 0.469 319 I N -2.334 118.164 120.570 -0.120 0.000 3.684 319 I HA 0.415 4.585 4.170 -0.000 0.000 0.304 319 I C 1.327 177.403 176.117 -0.067 0.000 1.278 319 I CA 0.468 61.696 61.300 -0.119 0.000 1.272 319 I CB -0.693 37.158 38.000 -0.247 0.000 1.029 319 I HN 0.370 nan 8.210 nan 0.000 0.458 320 G N 2.581 111.354 108.800 -0.044 0.000 2.160 320 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.251 320 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.251 320 G C 0.878 175.753 174.900 -0.043 0.000 1.008 320 G CA 0.667 45.753 45.100 -0.024 0.000 0.724 320 G HN 0.541 nan 8.290 nan 0.000 0.514 321 R N 0.250 120.716 120.500 -0.056 0.000 2.127 321 R HA 0.593 4.933 4.340 -0.000 0.000 0.217 321 R C 1.399 177.633 176.300 -0.110 0.000 1.074 321 R CA 2.004 58.064 56.100 -0.066 0.000 0.991 321 R CB -0.141 30.128 30.300 -0.052 0.000 0.895 321 R HN 1.098 nan 8.270 nan 0.000 0.450 322 A N 0.035 122.806 122.820 -0.082 0.000 2.356 322 A HA 0.583 4.902 4.320 -0.000 0.000 0.323 322 A C -1.434 176.024 177.584 -0.209 0.000 1.119 322 A CA -0.856 51.043 52.037 -0.230 0.000 0.790 322 A CB 1.069 19.960 19.000 -0.183 0.000 1.273 322 A HN 0.284 nan 8.150 nan 0.000 0.452 323 D N 0.100 120.260 120.400 -0.400 0.000 2.248 323 D HA 0.537 5.177 4.640 -0.000 0.000 0.246 323 D C -1.539 174.430 176.300 -0.551 0.000 1.027 323 D CA 0.444 54.274 54.000 -0.282 0.000 0.853 323 D CB 1.505 42.199 40.800 -0.176 0.000 1.243 323 D HN 0.422 nan 8.370 nan 0.000 0.462 324 Y N -0.061 120.206 120.300 -0.055 0.000 2.425 324 Y HA 0.432 4.982 4.550 -0.000 0.000 0.344 324 Y C 0.419 176.263 175.900 -0.093 0.000 0.969 324 Y CA -0.851 57.210 58.100 -0.065 0.000 1.052 324 Y CB 1.960 40.389 38.460 -0.051 0.000 1.215 324 Y HN 0.148 nan 8.280 nan 0.000 0.451 325 V N -1.023 118.879 119.914 -0.020 0.000 3.156 325 V HA 0.954 5.074 4.120 -0.000 0.000 0.310 325 V C -0.588 175.509 176.094 0.004 0.000 1.234 325 V CA -1.035 61.231 62.300 -0.057 0.000 1.065 325 V CB 1.674 33.324 31.823 -0.288 0.000 1.088 325 V HN 0.743 nan 8.190 nan 0.000 0.451 326 S N 0.491 116.215 115.700 0.041 0.000 2.632 326 S HA 0.887 5.357 4.470 -0.000 0.000 0.289 326 S C -1.131 173.531 174.600 0.103 0.000 1.115 326 S CA -0.771 57.473 58.200 0.073 0.000 0.889 326 S CB 2.032 65.271 63.200 0.066 0.000 1.116 326 S HN 0.871 nan 8.310 nan 0.000 0.486 327 I N 2.213 122.878 120.570 0.158 0.000 2.619 327 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 327 I C 0.584 176.791 176.117 0.150 0.000 1.100 327 I CA -0.192 61.197 61.300 0.150 0.000 1.043 327 I CB 2.210 40.303 38.000 0.155 0.000 1.239 327 I HN 1.076 nan 8.210 nan 0.000 0.420 328 T N 0.533 115.131 114.554 0.075 0.000 2.816 328 T HA 0.204 4.554 4.350 -0.000 0.000 0.282 328 T C 0.875 175.587 174.700 0.020 0.000 0.993 328 T CA -0.427 61.720 62.100 0.080 0.000 0.994 328 T CB 1.209 70.122 68.868 0.074 0.000 1.025 328 T HN 0.443 nan 8.240 nan 0.000 0.529 329 D N 0.543 120.984 120.400 0.068 0.000 2.116 329 D HA -0.108 4.531 4.640 -0.000 0.000 0.193 329 D C 1.679 177.973 176.300 -0.009 0.000 0.998 329 D CA 1.424 55.445 54.000 0.035 0.000 0.836 329 D CB -0.321 40.542 40.800 0.105 0.000 0.951 329 D HN 0.611 nan 8.370 nan 0.000 0.449 330 D N 0.222 120.640 120.400 0.030 0.000 2.178 330 D HA -0.079 4.561 4.640 -0.000 0.000 0.202 330 D C 1.928 178.223 176.300 -0.009 0.000 0.974 330 D CA 0.568 54.578 54.000 0.018 0.000 0.841 330 D CB -0.145 40.677 40.800 0.038 0.000 0.953 330 D HN 0.382 nan 8.370 nan 0.000 0.478 331 E N 0.520 120.707 120.200 -0.023 0.000 2.072 331 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 331 E C 2.088 178.638 176.600 -0.083 0.000 0.985 331 E CA 0.890 57.269 56.400 -0.035 0.000 0.801 331 E CB 0.014 29.701 29.700 -0.021 0.000 0.750 331 E HN 0.171 nan 8.360 nan 0.000 0.452 332 A N 1.067 123.766 122.820 -0.203 0.000 1.902 332 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 332 A C 2.169 179.701 177.584 -0.086 0.000 1.181 332 A CA 1.024 52.884 52.037 -0.295 0.000 0.623 332 A CB -0.623 17.892 19.000 -0.809 0.000 0.818 332 A HN 0.135 nan 8.150 nan 0.000 0.443 333 L N -0.592 120.591 121.223 -0.066 0.000 2.046 333 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 333 L C 2.754 179.667 176.870 0.072 0.000 1.077 333 L CA 1.656 56.489 54.840 -0.012 0.000 0.747 333 L CB -0.425 41.613 42.059 -0.035 0.000 0.896 333 L HN 0.503 nan 8.230 nan 0.000 0.432 334 E N 0.647 120.873 120.200 0.043 0.000 2.110 334 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 334 E C 2.122 178.770 176.600 0.080 0.000 0.988 334 E CA 1.398 57.834 56.400 0.059 0.000 0.804 334 E CB 0.119 29.838 29.700 0.031 0.000 0.745 334 E HN 0.445 nan 8.360 nan 0.000 0.458 335 A N 0.463 123.322 122.820 0.065 0.000 1.930 335 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 335 A C 2.045 179.693 177.584 0.106 0.000 1.175 335 A CA 1.082 53.157 52.037 0.063 0.000 0.627 335 A CB -0.866 18.155 19.000 0.035 0.000 0.815 335 A HN 0.416 nan 8.150 nan 0.000 0.443 336 F N 0.858 120.801 119.950 -0.011 0.000 2.102 336 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 336 F C 2.163 177.966 175.800 0.006 0.000 1.105 336 F CA 2.163 60.162 58.000 -0.001 0.000 1.239 336 F CB -0.126 38.871 39.000 -0.005 0.000 0.991 336 F HN 0.102 nan 8.300 nan 0.000 0.474 337 K N -0.563 120.024 120.400 0.313 0.000 2.057 337 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 337 K C 2.027 178.666 176.600 0.064 0.000 1.049 337 K CA 1.917 58.315 56.287 0.185 0.000 0.931 337 K CB -0.664 31.933 32.500 0.162 0.000 0.714 337 K HN 0.240 nan 8.250 nan 0.000 0.440 338 T N 1.918 116.527 114.554 0.092 0.000 2.746 338 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 338 T C 1.743 176.512 174.700 0.115 0.000 1.039 338 T CA 1.018 63.209 62.100 0.151 0.000 1.142 338 T CB -0.146 68.788 68.868 0.110 0.000 0.866 338 T HN 0.060 nan 8.240 nan 0.000 0.444 339 L N 0.494 121.718 121.223 0.001 0.000 2.072 339 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 339 L C 2.528 179.335 176.870 -0.106 0.000 1.079 339 L CA 1.411 56.222 54.840 -0.049 0.000 0.752 339 L CB -0.746 41.250 42.059 -0.104 0.000 0.906 339 L HN 0.308 nan 8.230 nan 0.000 0.436 340 C N -0.624 118.561 119.300 -0.192 0.000 2.413 340 C HA -0.160 4.300 4.460 -0.000 0.000 0.276 340 C C 2.900 177.803 174.990 -0.145 0.000 1.236 340 C CA 1.165 60.063 59.018 -0.199 0.000 1.735 340 C CB -0.987 26.616 27.740 -0.229 0.000 2.031 340 C HN 0.584 nan 8.230 nan 0.000 0.474 341 R N 0.060 120.462 120.500 -0.163 0.000 2.115 341 R HA -0.028 4.312 4.340 -0.000 0.000 0.226 341 R C 1.933 177.989 176.300 -0.408 0.000 1.100 341 R CA 1.613 57.536 56.100 -0.294 0.000 0.980 341 R CB -0.658 29.408 30.300 -0.389 0.000 0.875 341 R HN 0.642 nan 8.270 nan 0.000 0.445 342 H N -0.935 118.106 119.070 -0.049 0.000 2.648 342 H HA 0.263 4.819 4.556 -0.000 0.000 0.265 342 H C 0.396 175.693 175.328 -0.051 0.000 0.961 342 H CA 0.373 56.394 56.048 -0.045 0.000 1.185 342 H CB 1.020 30.757 29.762 -0.043 0.000 1.449 342 H HN 0.214 nan 8.280 nan 0.000 0.523 343 E N -0.437 119.773 120.200 0.017 0.000 2.676 343 E HA 0.135 4.485 4.350 -0.000 0.000 0.225 343 E C 1.019 177.595 176.600 -0.040 0.000 0.944 343 E CA 0.365 56.760 56.400 -0.009 0.000 1.156 343 E CB 1.278 30.969 29.700 -0.015 0.000 1.117 343 E HN 0.430 nan 8.360 nan 0.000 0.523 344 G N 2.325 111.088 108.800 -0.063 0.000 2.249 344 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.273 344 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.273 344 G C 0.170 175.025 174.900 -0.076 0.000 1.036 344 G CA 0.613 45.671 45.100 -0.071 0.000 0.824 344 G HN 0.241 nan 8.290 nan 0.000 0.504 345 I N 0.174 120.685 120.570 -0.098 0.000 2.466 345 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 345 I C 0.279 176.287 176.117 -0.182 0.000 1.026 345 I CA -1.047 60.190 61.300 -0.105 0.000 1.078 345 I CB 1.850 39.805 38.000 -0.074 0.000 1.249 345 I HN -0.067 nan 8.210 nan 0.000 0.429 346 I N 8.258 128.712 120.570 -0.193 0.000 2.297 346 I HA 0.315 4.484 4.170 -0.000 0.000 0.291 346 I C -2.251 173.716 176.117 -0.250 0.000 1.033 346 I CA -1.684 59.410 61.300 -0.343 0.000 1.253 346 I CB 1.123 38.990 38.000 -0.220 0.000 1.396 346 I HN 0.209 nan 8.210 nan 0.000 0.476 347 P HA 0.295 nan 4.420 nan 0.000 0.287 347 P C -0.566 176.797 177.300 0.104 0.000 1.270 347 P CA -0.506 62.551 63.100 -0.071 0.000 0.844 347 P CB 1.406 33.073 31.700 -0.055 0.000 1.068 348 A N 2.389 125.289 122.820 0.133 0.000 2.483 348 A HA 0.069 4.389 4.320 -0.000 0.000 0.238 348 A C 1.645 179.376 177.584 0.246 0.000 1.070 348 A CA -0.136 52.012 52.037 0.184 0.000 0.770 348 A CB -0.722 18.354 19.000 0.126 0.000 1.008 348 A HN 0.636 nan 8.150 nan 0.000 0.497 349 L N 0.863 122.228 121.223 0.238 0.000 2.191 349 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 349 L C 2.269 179.300 176.870 0.268 0.000 1.103 349 L CA 1.483 56.454 54.840 0.217 0.000 0.769 349 L CB -0.450 41.664 42.059 0.091 0.000 0.908 349 L HN 0.860 nan 8.230 nan 0.000 0.438 350 E N -0.088 120.219 120.200 0.178 0.000 2.023 350 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 350 E C 2.277 178.986 176.600 0.182 0.000 1.003 350 E CA 1.800 58.278 56.400 0.130 0.000 0.809 350 E CB -0.283 29.450 29.700 0.054 0.000 0.755 350 E HN 0.304 nan 8.360 nan 0.000 0.449 351 S N 0.395 116.180 115.700 0.143 0.000 2.419 351 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 351 S C 2.016 176.701 174.600 0.140 0.000 1.016 351 S CA 0.954 59.222 58.200 0.113 0.000 0.974 351 S CB -0.222 63.028 63.200 0.084 0.000 0.786 351 S HN 0.106 nan 8.310 nan 0.000 0.492 352 S N 0.904 116.709 115.700 0.176 0.000 2.442 352 S HA -0.110 4.360 4.470 -0.000 0.000 0.236 352 S C 1.499 176.146 174.600 0.079 0.000 1.007 352 S CA 1.017 59.296 58.200 0.132 0.000 0.965 352 S CB -0.308 62.994 63.200 0.169 0.000 0.773 352 S HN 0.603 nan 8.310 nan 0.000 0.504 353 H N 1.367 120.475 119.070 0.064 0.000 2.357 353 H HA 0.133 4.689 4.556 -0.000 0.000 0.301 353 H C 2.337 177.708 175.328 0.073 0.000 1.082 353 H CA 1.341 57.424 56.048 0.058 0.000 1.342 353 H CB -0.431 29.351 29.762 0.033 0.000 1.389 353 H HN 0.403 nan 8.280 nan 0.000 0.511 354 A N 0.615 123.544 122.820 0.182 0.000 1.877 354 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 354 A C 2.271 179.926 177.584 0.119 0.000 1.186 354 A CA 1.539 53.657 52.037 0.135 0.000 0.620 354 A CB -0.806 18.247 19.000 0.088 0.000 0.822 354 A HN 0.348 nan 8.150 nan 0.000 0.443 355 L N -0.108 121.167 121.223 0.086 0.000 2.046 355 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 355 L C 2.654 179.547 176.870 0.039 0.000 1.077 355 L CA 2.271 57.143 54.840 0.052 0.000 0.747 355 L CB -0.846 41.236 42.059 0.038 0.000 0.896 355 L HN 0.347 nan 8.230 nan 0.000 0.432 356 A N -1.384 121.463 122.820 0.045 0.000 1.940 356 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 356 A C 2.291 179.892 177.584 0.028 0.000 1.176 356 A CA 1.952 54.002 52.037 0.022 0.000 0.631 356 A CB -1.072 17.924 19.000 -0.006 0.000 0.814 356 A HN 0.742 nan 8.150 nan 0.000 0.446 357 H N -0.251 118.829 119.070 0.016 0.000 2.357 357 H HA 0.132 4.688 4.556 -0.000 0.000 0.301 357 H C 2.158 177.488 175.328 0.004 0.000 1.082 357 H CA 1.630 57.687 56.048 0.015 0.000 1.342 357 H CB -0.248 29.530 29.762 0.027 0.000 1.389 357 H HN 0.382 nan 8.280 nan 0.000 0.511 358 A N 0.550 123.336 122.820 -0.058 0.000 1.933 358 A HA -0.104 4.215 4.320 -0.000 0.000 0.218 358 A C 2.474 179.986 177.584 -0.120 0.000 1.175 358 A CA 1.473 53.457 52.037 -0.088 0.000 0.628 358 A CB -0.842 18.153 19.000 -0.008 0.000 0.814 358 A HN 0.484 nan 8.150 nan 0.000 0.444 359 L N -0.752 120.416 121.223 -0.091 0.000 2.093 359 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 359 L C 2.627 179.429 176.870 -0.114 0.000 1.085 359 L CA 1.839 56.629 54.840 -0.084 0.000 0.755 359 L CB -0.370 41.656 42.059 -0.054 0.000 0.904 359 L HN 0.493 nan 8.230 nan 0.000 0.435 360 K N 0.379 120.684 120.400 -0.159 0.000 2.097 360 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 360 K C 2.166 178.652 176.600 -0.190 0.000 1.050 360 K CA 1.239 57.427 56.287 -0.165 0.000 0.938 360 K CB -0.008 32.382 32.500 -0.183 0.000 0.718 360 K HN 0.182 nan 8.250 nan 0.000 0.442 361 M N 0.469 119.904 119.600 -0.276 0.000 2.117 361 M HA -0.185 4.294 4.480 -0.000 0.000 0.262 361 M C 2.437 178.668 176.300 -0.114 0.000 1.065 361 M CA 1.754 56.935 55.300 -0.197 0.000 1.114 361 M CB -0.214 32.273 32.600 -0.187 0.000 1.361 361 M HN 0.317 nan 8.290 nan 0.000 0.408 362 M N -0.007 119.530 119.600 -0.105 0.000 2.077 362 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 362 M C 2.081 178.340 176.300 -0.068 0.000 1.070 362 M CA 1.865 57.119 55.300 -0.077 0.000 1.125 362 M CB -0.076 32.479 32.600 -0.074 0.000 1.339 362 M HN 0.076 nan 8.290 nan 0.000 0.409 363 R N -0.160 120.296 120.500 -0.072 0.000 2.153 363 R HA -0.038 4.302 4.340 -0.000 0.000 0.218 363 R C 1.998 178.269 176.300 -0.049 0.000 1.072 363 R CA 1.239 57.304 56.100 -0.058 0.000 0.990 363 R CB -0.166 30.101 30.300 -0.055 0.000 0.889 363 R HN 0.543 nan 8.270 nan 0.000 0.452 364 E N 0.603 120.770 120.200 -0.055 0.000 2.153 364 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 364 E C 0.160 176.740 176.600 -0.034 0.000 0.988 364 E CA 0.974 57.349 56.400 -0.041 0.000 0.811 364 E CB 0.249 29.922 29.700 -0.045 0.000 0.746 364 E HN 0.353 nan 8.360 nan 0.000 0.466 365 Q N -0.348 119.429 119.800 -0.039 0.000 3.300 365 Q HA 0.136 4.476 4.340 -0.000 0.000 0.271 365 Q C -2.207 173.773 176.000 -0.034 0.000 0.926 365 Q CA -1.231 54.553 55.803 -0.032 0.000 0.788 365 Q CB 1.482 30.203 28.738 -0.029 0.000 1.385 365 Q HN 0.077 nan 8.270 nan 0.000 0.424 366 P HA -0.110 nan 4.420 nan 0.000 0.229 366 P C 0.393 177.675 177.300 -0.030 0.000 1.160 366 P CA 0.950 64.028 63.100 -0.035 0.000 0.777 366 P CB 0.541 32.220 31.700 -0.035 0.000 0.814 367 E N -0.149 120.036 120.200 -0.025 0.000 2.465 367 E HA 0.081 4.431 4.350 -0.000 0.000 0.195 367 E C 0.481 177.069 176.600 -0.019 0.000 1.028 367 E CA -0.180 56.207 56.400 -0.021 0.000 0.899 367 E CB 0.184 29.873 29.700 -0.017 0.000 1.032 367 E HN 0.326 nan 8.360 nan 0.000 0.468 368 K N 1.955 122.342 120.400 -0.022 0.000 2.297 368 K HA 0.050 4.370 4.320 -0.000 0.000 0.286 368 K C -0.018 176.570 176.600 -0.020 0.000 1.053 368 K CA -0.144 56.131 56.287 -0.020 0.000 0.940 368 K CB 0.666 33.153 32.500 -0.023 0.000 1.019 368 K HN -0.116 nan 8.250 nan 0.000 0.475 369 E N 4.623 124.814 120.200 -0.015 0.000 2.217 369 E HA -0.027 4.323 4.350 -0.000 0.000 0.279 369 E C -1.133 175.460 176.600 -0.013 0.000 1.068 369 E CA -0.078 56.315 56.400 -0.013 0.000 0.882 369 E CB 0.530 30.225 29.700 -0.008 0.000 1.039 369 E HN 0.576 nan 8.360 nan 0.000 0.418 370 Q N 3.595 123.388 119.800 -0.013 0.000 2.320 370 Q HA 0.391 4.730 4.340 -0.000 0.000 0.272 370 Q C -1.657 174.343 176.000 -0.000 0.000 1.023 370 Q CA -1.061 54.735 55.803 -0.012 0.000 0.855 370 Q CB 1.297 30.022 28.738 -0.021 0.000 1.367 370 Q HN 0.413 nan 8.270 nan 0.000 0.406 371 L N 3.514 124.741 121.223 0.006 0.000 2.276 371 L HA 0.556 4.896 4.340 -0.000 0.000 0.286 371 L C -1.788 175.095 176.870 0.022 0.000 1.024 371 L CA -0.395 54.468 54.840 0.038 0.000 0.826 371 L CB 1.081 43.165 42.059 0.041 0.000 1.211 371 L HN 0.733 nan 8.230 nan 0.000 0.422 372 L N 5.504 126.756 121.223 0.049 0.000 2.354 372 L HA 0.725 5.065 4.340 -0.000 0.000 0.269 372 L C -0.885 176.029 176.870 0.073 0.000 1.005 372 L CA -1.101 53.754 54.840 0.024 0.000 0.819 372 L CB 2.225 44.292 42.059 0.012 0.000 1.311 372 L HN 0.227 nan 8.230 nan 0.000 0.423 373 V N 2.751 122.682 119.914 0.030 0.000 2.487 373 V HA 0.419 4.539 4.120 -0.000 0.000 0.298 373 V C -0.150 175.977 176.094 0.056 0.000 1.028 373 V CA -0.655 61.685 62.300 0.066 0.000 0.860 373 V CB 2.349 34.180 31.823 0.013 0.000 0.991 373 V HN 0.417 nan 8.190 nan 0.000 0.427 374 V N 4.239 124.197 119.914 0.073 0.000 2.427 374 V HA 0.315 4.434 4.120 -0.000 0.000 0.286 374 V C 0.437 176.570 176.094 0.064 0.000 1.034 374 V CA -0.620 61.719 62.300 0.066 0.000 0.893 374 V CB 1.635 33.492 31.823 0.057 0.000 0.982 374 V HN 0.928 nan 8.190 nan 0.000 0.452 375 N N 3.678 122.409 118.700 0.052 0.000 2.405 375 N HA 0.174 4.914 4.740 -0.000 0.000 0.260 375 N C -0.652 174.871 175.510 0.022 0.000 1.152 375 N CA -0.640 52.430 53.050 0.033 0.000 0.948 375 N CB 0.591 39.073 38.487 -0.008 0.000 1.111 375 N HN 0.514 nan 8.380 nan 0.000 0.485 376 L N 4.815 126.059 121.223 0.036 0.000 2.358 376 L HA 0.121 4.461 4.340 -0.000 0.000 0.274 376 L C 1.489 178.383 176.870 0.040 0.000 1.136 376 L CA 0.080 54.942 54.840 0.037 0.000 0.970 376 L CB 0.364 42.444 42.059 0.036 0.000 1.314 376 L HN 0.572 nan 8.230 nan 0.000 0.427 377 S N 1.503 117.218 115.700 0.026 0.000 2.419 377 S HA 0.202 4.672 4.470 -0.000 0.000 0.233 377 S C 0.883 175.572 174.600 0.148 0.000 1.016 377 S CA 0.410 58.634 58.200 0.040 0.000 0.974 377 S CB -0.254 62.902 63.200 -0.073 0.000 0.786 377 S HN 0.685 nan 8.310 nan 0.000 0.492 378 G N 0.697 109.560 108.800 0.104 0.000 2.608 378 G HA2 0.572 4.531 3.960 -0.000 0.000 0.291 378 G HA3 0.572 4.531 3.960 -0.000 0.000 0.291 378 G C -1.384 173.555 174.900 0.065 0.000 1.425 378 G CA -1.336 43.820 45.100 0.094 0.000 0.787 378 G HN 0.455 nan 8.290 nan 0.000 0.484 379 R N -1.281 119.249 120.500 0.049 0.000 2.549 379 R HA 0.694 5.034 4.340 -0.000 0.000 0.267 379 R C 0.586 176.923 176.300 0.062 0.000 1.045 379 R CA -0.183 55.937 56.100 0.033 0.000 1.115 379 R CB 1.525 31.832 30.300 0.012 0.000 1.121 379 R HN 0.717 nan 8.270 nan 0.000 0.543 380 G N -0.123 108.719 108.800 0.071 0.000 3.519 380 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.269 380 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.269 380 G C 0.252 175.244 174.900 0.154 0.000 1.028 380 G CA -0.294 44.916 45.100 0.183 0.000 0.809 380 G HN 0.675 nan 8.290 nan 0.000 0.521 381 D N 2.212 122.648 120.400 0.060 0.000 2.149 381 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 381 D C 2.409 178.708 176.300 -0.002 0.000 1.001 381 D CA 1.455 55.463 54.000 0.013 0.000 0.849 381 D CB 0.051 40.850 40.800 -0.002 0.000 0.939 381 D HN 0.616 nan 8.370 nan 0.000 0.449 382 K N 0.546 120.968 120.400 0.036 0.000 2.360 382 K HA -0.131 4.189 4.320 -0.000 0.000 0.201 382 K C 0.706 177.336 176.600 0.051 0.000 1.046 382 K CA 1.242 57.560 56.287 0.051 0.000 0.945 382 K CB 0.150 32.687 32.500 0.062 0.000 0.750 382 K HN 0.007 nan 8.250 nan 0.000 0.464 383 D N 0.371 120.800 120.400 0.048 0.000 2.369 383 D HA 0.078 4.717 4.640 -0.000 0.000 0.211 383 D C 1.469 177.721 176.300 -0.080 0.000 1.077 383 D CA -0.027 53.973 54.000 -0.000 0.000 0.842 383 D CB 0.189 40.984 40.800 -0.007 0.000 0.947 383 D HN 0.128 nan 8.370 nan 0.000 0.509 384 I N 0.351 120.854 120.570 -0.112 0.000 2.208 384 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 384 I C 1.913 177.892 176.117 -0.229 0.000 1.097 384 I CA 1.306 62.483 61.300 -0.206 0.000 1.363 384 I CB -0.171 37.607 38.000 -0.371 0.000 1.051 384 I HN -0.051 nan 8.210 nan 0.000 0.413 385 F N -0.637 119.334 119.950 0.035 0.000 2.206 385 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 385 F C 2.521 178.352 175.800 0.052 0.000 1.090 385 F CA 1.338 59.362 58.000 0.041 0.000 1.323 385 F CB -0.746 38.264 39.000 0.017 0.000 1.028 385 F HN -0.064 nan 8.300 nan 0.000 0.492 386 T N -0.309 114.359 114.554 0.191 0.000 2.746 386 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 386 T C 2.102 176.811 174.700 0.015 0.000 1.039 386 T CA 1.217 63.368 62.100 0.085 0.000 1.142 386 T CB -0.414 68.461 68.868 0.013 0.000 0.866 386 T HN 0.005 nan 8.240 nan 0.000 0.444 387 V N 0.979 120.845 119.914 -0.080 0.000 2.453 387 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 387 V C 2.355 178.448 176.094 -0.003 0.000 1.048 387 V CA 1.471 63.677 62.300 -0.156 0.000 1.049 387 V CB -0.655 30.916 31.823 -0.420 0.000 0.672 387 V HN 0.621 nan 8.190 nan 0.000 0.457 388 H N 0.587 119.653 119.070 -0.005 0.000 2.319 388 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 388 H C 2.060 177.422 175.328 0.057 0.000 1.092 388 H CA 2.191 58.268 56.048 0.049 0.000 1.302 388 H CB -0.017 29.814 29.762 0.115 0.000 1.373 388 H HN 0.403 nan 8.280 nan 0.000 0.497 389 D N 0.415 120.915 120.400 0.167 0.000 2.144 389 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 389 D C 2.507 178.807 176.300 -0.001 0.000 0.984 389 D CA 0.780 54.832 54.000 0.086 0.000 0.834 389 D CB -0.256 40.621 40.800 0.129 0.000 0.955 389 D HN 0.450 nan 8.370 nan 0.000 0.465 390 I N 0.518 121.089 120.570 0.001 0.000 2.163 390 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 390 I C 2.335 178.427 176.117 -0.042 0.000 1.081 390 I CA 0.755 62.048 61.300 -0.011 0.000 1.353 390 I CB -0.124 37.872 38.000 -0.007 0.000 1.054 390 I HN -0.044 nan 8.210 nan 0.000 0.407 391 L N 0.415 121.596 121.223 -0.070 0.000 2.191 391 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 391 L C 2.539 179.338 176.870 -0.118 0.000 1.103 391 L CA 1.204 55.995 54.840 -0.081 0.000 0.769 391 L CB -0.650 41.359 42.059 -0.084 0.000 0.908 391 L HN 0.279 nan 8.230 nan 0.000 0.438 392 K N 0.855 121.148 120.400 -0.179 0.000 2.057 392 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 392 K C 2.084 178.640 176.600 -0.073 0.000 1.050 392 K CA 1.150 57.338 56.287 -0.164 0.000 0.935 392 K CB -0.067 32.308 32.500 -0.208 0.000 0.715 392 K HN 0.243 nan 8.250 nan 0.000 0.439 393 A N 1.232 124.023 122.820 -0.048 0.000 2.245 393 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 393 A C 1.720 179.290 177.584 -0.024 0.000 1.171 393 A CA 1.320 53.343 52.037 -0.025 0.000 0.688 393 A CB -0.279 18.714 19.000 -0.011 0.000 0.781 393 A HN 0.366 nan 8.150 nan 0.000 0.479 394 R N -2.544 117.936 120.500 -0.032 0.000 2.276 394 R HA 0.416 4.756 4.340 -0.000 0.000 0.195 394 R C 0.869 177.153 176.300 -0.025 0.000 0.908 394 R CA 0.536 56.622 56.100 -0.024 0.000 1.083 394 R CB 0.570 30.858 30.300 -0.020 0.000 1.182 394 R HN 0.572 nan 8.270 nan 0.000 0.608 395 G N 0.000 108.777 108.800 -0.039 0.000 5.446 395 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 395 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 395 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 395 G HN 0.000 nan 8.290 nan 0.000 0.925