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 2nu9_1_D DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNTPGVITPG ECKIGIQPGH IHKPGKVGIV DATA SEQUENCE SRSGTLTYEA VKQTTDYGFG QSTCVGIGGD PIPGSNFIDI LEMFEKDPQT DATA SEQUENCE EAIVMIGEIG GSAEEEAAAY IKEHVTKPVV GYIAGVTAPK GKRMGXAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.672 174.600 0.120 0.000 1.055 1 S CA 0.000 58.282 58.200 0.137 0.000 1.107 1 S CB 0.000 63.262 63.200 0.103 0.000 0.593 2 I N -1.264 119.371 120.570 0.109 0.000 3.174 2 I HA 0.667 4.837 4.170 -0.000 0.000 0.313 2 I C 0.961 177.077 176.117 -0.001 0.000 1.155 2 I CA -1.554 59.761 61.300 0.025 0.000 0.977 2 I CB 1.290 39.244 38.000 -0.075 0.000 1.248 2 I HN 0.892 nan 8.210 nan 0.000 0.453 3 L N 0.528 121.730 121.223 -0.034 0.000 3.447 3 L HA -0.299 4.041 4.340 -0.000 0.000 0.337 3 L C 0.330 177.191 176.870 -0.015 0.000 4.145 3 L CA 2.296 57.115 54.840 -0.036 0.000 1.229 3 L CB -1.438 40.590 42.059 -0.052 0.000 3.307 3 L HN 0.836 nan 8.230 nan 0.000 0.751 4 I N -2.088 118.484 120.570 0.003 0.000 2.969 4 I HA 0.794 4.964 4.170 -0.000 0.000 0.307 4 I C -1.146 174.988 176.117 0.029 0.000 1.149 4 I CA -0.641 60.666 61.300 0.011 0.000 1.008 4 I CB 2.275 40.280 38.000 0.008 0.000 1.232 4 I HN 0.252 nan 8.210 nan 0.000 0.435 5 D N 1.503 121.922 120.400 0.031 0.000 2.759 5 D HA 0.237 4.877 4.640 -0.000 0.000 0.321 5 D C 0.134 176.459 176.300 0.041 0.000 1.267 5 D CA -0.782 53.243 54.000 0.041 0.000 0.933 5 D CB 1.002 41.824 40.800 0.035 0.000 1.431 5 D HN 0.707 nan 8.370 nan 0.000 0.504 6 K N -0.742 119.684 120.400 0.042 0.000 2.362 6 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 6 K C 0.423 177.039 176.600 0.027 0.000 1.045 6 K CA 1.177 57.486 56.287 0.037 0.000 0.936 6 K CB -0.430 32.087 32.500 0.029 0.000 0.747 6 K HN 0.210 nan 8.250 nan 0.000 0.467 7 N N 0.498 119.211 118.700 0.021 0.000 2.254 7 N HA 0.006 4.746 4.740 -0.000 0.000 0.190 7 N C -0.467 175.049 175.510 0.010 0.000 1.107 7 N CA 0.258 53.317 53.050 0.014 0.000 0.869 7 N CB 0.636 39.129 38.487 0.010 0.000 0.983 7 N HN 0.115 nan 8.380 nan 0.000 0.487 8 T N 2.193 116.754 114.554 0.012 0.000 2.829 8 T HA 0.066 4.416 4.350 -0.000 0.000 0.293 8 T C 0.514 175.216 174.700 0.003 0.000 0.970 8 T CA 0.387 62.490 62.100 0.005 0.000 1.168 8 T CB 0.675 69.546 68.868 0.006 0.000 0.911 8 T HN -0.054 nan 8.240 nan 0.000 0.535 9 K N 2.834 123.230 120.400 -0.007 0.000 2.227 9 K HA 0.511 4.831 4.320 -0.000 0.000 0.280 9 K C -0.677 175.910 176.600 -0.022 0.000 1.041 9 K CA -0.593 55.687 56.287 -0.013 0.000 0.905 9 K CB 1.216 33.704 32.500 -0.020 0.000 1.068 9 K HN 0.295 nan 8.250 nan 0.000 0.470 10 V N 5.045 124.946 119.914 -0.021 0.000 2.604 10 V HA 0.477 4.597 4.120 -0.000 0.000 0.305 10 V C -0.037 176.025 176.094 -0.054 0.000 1.043 10 V CA -1.005 61.279 62.300 -0.027 0.000 0.888 10 V CB 1.520 33.342 31.823 -0.002 0.000 0.995 10 V HN 0.674 nan 8.190 nan 0.000 0.429 11 I N 1.039 121.569 120.570 -0.067 0.000 2.750 11 I HA 0.817 4.987 4.170 -0.000 0.000 0.308 11 I C -0.528 175.550 176.117 -0.065 0.000 1.016 11 I CA -0.511 60.723 61.300 -0.109 0.000 1.098 11 I CB 2.009 39.941 38.000 -0.114 0.000 1.279 11 I HN 0.674 nan 8.210 nan 0.000 0.454 12 C N 3.962 123.203 119.300 -0.099 0.000 2.340 12 C HA 0.450 4.910 4.460 -0.000 0.000 0.323 12 C C -0.263 174.821 174.990 0.156 0.000 1.260 12 C CA -0.158 58.913 59.018 0.088 0.000 1.464 12 C CB 1.048 28.936 27.740 0.246 0.000 2.156 12 C HN 0.895 nan 8.230 nan 0.000 0.476 13 Q N 3.179 123.079 119.800 0.167 0.000 2.322 13 Q HA 0.484 4.824 4.340 -0.000 0.000 0.256 13 Q C 0.878 177.021 176.000 0.238 0.000 0.960 13 Q CA 0.631 56.531 55.803 0.161 0.000 0.934 13 Q CB 1.437 30.230 28.738 0.092 0.000 1.200 13 Q HN 1.257 nan 8.270 nan 0.000 0.435 14 G N 2.156 111.101 108.800 0.243 0.000 2.138 14 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.193 14 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.193 14 G C 0.218 175.282 174.900 0.273 0.000 0.998 14 G CA -0.136 45.105 45.100 0.235 0.000 0.668 14 G HN 0.672 nan 8.290 nan 0.000 0.516 15 F N 2.680 122.704 119.950 0.123 0.000 2.115 15 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 15 F C 2.696 178.519 175.800 0.039 0.000 1.092 15 F CA 3.006 61.081 58.000 0.125 0.000 1.245 15 F CB -0.508 38.580 39.000 0.146 0.000 0.995 15 F HN 0.411 nan 8.300 nan 0.000 0.481 16 T N -2.060 112.387 114.554 -0.178 0.000 3.129 16 T HA 0.327 4.677 4.350 -0.000 0.000 0.251 16 T C 1.235 175.783 174.700 -0.253 0.000 1.117 16 T CA 0.238 62.033 62.100 -0.508 0.000 1.034 16 T CB -0.969 67.642 68.868 -0.428 0.000 0.968 16 T HN 0.313 nan 8.240 nan 0.000 0.526 17 G N 0.664 109.411 108.800 -0.089 0.000 2.588 17 G HA2 0.400 4.360 3.960 -0.000 0.000 0.281 17 G HA3 0.400 4.360 3.960 -0.000 0.000 0.281 17 G C 0.862 175.747 174.900 -0.025 0.000 1.236 17 G CA -0.280 44.801 45.100 -0.030 0.000 0.969 17 G HN 0.196 nan 8.290 nan 0.000 0.504 18 S N -0.404 115.295 115.700 -0.001 0.000 2.344 18 S HA -0.141 4.329 4.470 -0.000 0.000 0.217 18 S C 2.508 177.111 174.600 0.004 0.000 1.033 18 S CA 1.299 59.499 58.200 0.000 0.000 1.017 18 S CB -0.254 62.946 63.200 -0.001 0.000 0.941 18 S HN 0.550 nan 8.310 nan 0.000 0.430 19 Q N 0.599 120.407 119.800 0.012 0.000 2.079 19 Q HA 0.010 4.350 4.340 -0.000 0.000 0.200 19 Q C 2.455 178.294 176.000 -0.268 0.000 0.974 19 Q CA 1.474 57.285 55.803 0.012 0.000 0.840 19 Q CB -1.228 27.586 28.738 0.127 0.000 0.898 19 Q HN 0.599 nan 8.270 nan 0.000 0.430 20 G N 0.234 108.846 108.800 -0.314 0.000 2.440 20 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 20 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 20 G C 1.503 176.327 174.900 -0.126 0.000 1.154 20 G CA 1.509 46.395 45.100 -0.356 0.000 0.767 20 G HN 0.336 nan 8.290 nan 0.000 0.552 21 T N 0.537 115.057 114.554 -0.057 0.000 2.668 21 T HA -0.076 4.274 4.350 -0.000 0.000 0.262 21 T C 1.915 176.584 174.700 -0.052 0.000 1.045 21 T CA 1.108 63.196 62.100 -0.020 0.000 1.152 21 T CB -0.356 68.552 68.868 0.067 0.000 0.864 21 T HN 0.212 nan 8.240 nan 0.000 0.419 22 F N 1.975 121.815 119.950 -0.183 0.000 2.043 22 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 22 F C 2.532 178.157 175.800 -0.291 0.000 1.118 22 F CA 1.808 59.653 58.000 -0.259 0.000 1.202 22 F CB -0.417 38.366 39.000 -0.361 0.000 0.965 22 F HN 0.311 nan 8.300 nan 0.000 0.482 23 H N -1.267 117.766 119.070 -0.061 0.000 2.495 23 H HA 0.002 4.558 4.556 -0.000 0.000 0.287 23 H C 2.485 177.774 175.328 -0.066 0.000 1.033 23 H CA 1.204 57.195 56.048 -0.095 0.000 1.307 23 H CB -0.365 29.417 29.762 0.033 0.000 1.401 23 H HN 0.288 nan 8.280 nan 0.000 0.555 24 S N 0.306 116.039 115.700 0.056 0.000 2.406 24 S HA -0.116 4.354 4.470 -0.000 0.000 0.228 24 S C 2.098 176.731 174.600 0.056 0.000 1.020 24 S CA 0.788 59.083 58.200 0.158 0.000 0.965 24 S CB 0.231 63.645 63.200 0.355 0.000 0.798 24 S HN 0.506 nan 8.310 nan 0.000 0.488 25 E N 0.943 121.096 120.200 -0.079 0.000 2.051 25 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 25 E C 2.134 178.649 176.600 -0.142 0.000 0.991 25 E CA 1.009 57.325 56.400 -0.141 0.000 0.799 25 E CB 0.003 29.552 29.700 -0.252 0.000 0.748 25 E HN 0.373 nan 8.360 nan 0.000 0.449 26 Q N -0.107 119.556 119.800 -0.227 0.000 2.084 26 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 26 Q C 2.188 178.192 176.000 0.006 0.000 0.978 26 Q CA 1.375 57.088 55.803 -0.150 0.000 0.844 26 Q CB -0.317 28.311 28.738 -0.184 0.000 0.898 26 Q HN 0.360 nan 8.270 nan 0.000 0.426 27 A N 1.152 123.994 122.820 0.037 0.000 1.877 27 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 27 A C 2.182 179.832 177.584 0.111 0.000 1.186 27 A CA 1.026 53.117 52.037 0.091 0.000 0.620 27 A CB -0.688 18.373 19.000 0.101 0.000 0.822 27 A HN 0.283 nan 8.150 nan 0.000 0.443 28 I N -0.187 120.425 120.570 0.071 0.000 2.163 28 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 28 I C 3.004 179.151 176.117 0.049 0.000 1.085 28 I CA 1.178 62.513 61.300 0.057 0.000 1.347 28 I CB -0.400 37.622 38.000 0.036 0.000 1.044 28 I HN 0.388 nan 8.210 nan 0.000 0.408 29 A N 0.047 122.890 122.820 0.038 0.000 1.883 29 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 29 A C 2.267 179.887 177.584 0.060 0.000 1.186 29 A CA 1.602 53.657 52.037 0.030 0.000 0.624 29 A CB -1.177 17.832 19.000 0.014 0.000 0.822 29 A HN 0.518 nan 8.150 nan 0.000 0.444 30 Y N -0.037 120.255 120.300 -0.013 0.000 2.483 30 Y HA 0.104 4.654 4.550 -0.000 0.000 0.291 30 Y C 1.678 177.577 175.900 -0.002 0.000 1.143 30 Y CA 1.318 59.414 58.100 -0.006 0.000 1.289 30 Y CB -0.090 38.364 38.460 -0.010 0.000 0.983 30 Y HN 0.533 nan 8.280 nan 0.000 0.556 31 G N -0.676 108.169 108.800 0.076 0.000 2.168 31 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.197 31 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.197 31 G C 0.257 175.206 174.900 0.081 0.000 0.997 31 G CA 0.121 45.236 45.100 0.026 0.000 0.658 31 G HN 0.314 nan 8.290 nan 0.000 0.513 32 T N 1.097 115.734 114.554 0.138 0.000 2.930 32 T HA 0.284 4.634 4.350 -0.000 0.000 0.306 32 T C 0.875 175.614 174.700 0.066 0.000 1.045 32 T CA 0.326 62.492 62.100 0.110 0.000 1.134 32 T CB 1.032 69.965 68.868 0.109 0.000 0.961 32 T HN 0.218 nan 8.240 nan 0.000 0.545 33 K N 3.284 123.713 120.400 0.047 0.000 2.737 33 K HA 0.131 4.451 4.320 -0.000 0.000 0.251 33 K C 0.012 176.623 176.600 0.020 0.000 1.280 33 K CA -0.253 56.051 56.287 0.029 0.000 1.219 33 K CB -0.031 32.481 32.500 0.020 0.000 1.587 33 K HN 0.364 nan 8.250 nan 0.000 0.279 34 M N 1.954 121.569 119.600 0.026 0.000 2.217 34 M HA -0.016 4.464 4.480 -0.000 0.000 0.352 34 M C 1.147 177.440 176.300 -0.011 0.000 1.376 34 M CA 0.313 55.616 55.300 0.004 0.000 1.107 34 M CB 0.720 33.340 32.600 0.034 0.000 1.723 34 M HN 0.176 nan 8.290 nan 0.000 0.461 35 V N 0.789 120.680 119.914 -0.038 0.000 3.528 35 V HA 0.705 4.825 4.120 -0.000 0.000 0.294 35 V C 0.540 176.632 176.094 -0.004 0.000 1.404 35 V CA 0.544 62.836 62.300 -0.012 0.000 1.065 35 V CB 0.063 31.882 31.823 -0.006 0.000 0.904 35 V HN 0.970 nan 8.190 nan 0.000 0.435 36 G N -1.414 107.313 108.800 -0.122 0.000 2.350 36 G HA2 0.522 4.482 3.960 -0.000 0.000 0.304 36 G HA3 0.522 4.482 3.960 -0.000 0.000 0.304 36 G C -0.584 174.040 174.900 -0.460 0.000 1.421 36 G CA -0.038 44.975 45.100 -0.145 0.000 0.934 36 G HN 0.990 nan 8.290 nan 0.000 0.632 37 G N -1.792 106.719 108.800 -0.482 0.000 2.658 37 G HA2 0.807 4.767 3.960 -0.000 0.000 0.292 37 G HA3 0.807 4.767 3.960 -0.000 0.000 0.292 37 G C -1.391 173.617 174.900 0.180 0.000 1.320 37 G CA -0.554 44.315 45.100 -0.385 0.000 0.933 37 G HN 1.367 nan 8.290 nan 0.000 0.476 38 V N 0.185 120.215 119.914 0.193 0.000 2.487 38 V HA 0.711 4.831 4.120 -0.000 0.000 0.298 38 V C -0.382 175.816 176.094 0.174 0.000 1.028 38 V CA -0.519 61.901 62.300 0.200 0.000 0.860 38 V CB 1.793 33.688 31.823 0.120 0.000 0.991 38 V HN 0.777 nan 8.190 nan 0.000 0.427 39 T N 6.332 120.970 114.554 0.140 0.000 3.187 39 T HA 0.320 4.670 4.350 -0.000 0.000 0.328 39 T C -2.865 171.859 174.700 0.039 0.000 0.951 39 T CA -1.007 61.139 62.100 0.076 0.000 1.049 39 T CB 1.781 70.684 68.868 0.057 0.000 1.015 39 T HN 0.339 nan 8.240 nan 0.000 0.461 40 P HA 0.190 nan 4.420 nan 0.000 0.258 40 P C 1.112 178.403 177.300 -0.015 0.000 1.172 40 P CA 1.398 64.498 63.100 -0.000 0.000 0.762 40 P CB 0.201 31.885 31.700 -0.028 0.000 0.764 41 G N 3.140 111.937 108.800 -0.005 0.000 2.213 41 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.236 41 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.236 41 G C 0.696 175.587 174.900 -0.016 0.000 0.991 41 G CA -0.081 45.010 45.100 -0.015 0.000 0.629 41 G HN 0.542 nan 8.290 nan 0.000 0.517 42 K N 0.688 121.082 120.400 -0.010 0.000 2.478 42 K HA 0.379 4.699 4.320 -0.000 0.000 0.205 42 K C 1.334 177.924 176.600 -0.017 0.000 1.033 42 K CA 0.107 56.383 56.287 -0.019 0.000 1.091 42 K CB 1.097 33.578 32.500 -0.030 0.000 0.844 42 K HN 0.393 nan 8.250 nan 0.000 0.507 43 G N -0.135 108.662 108.800 -0.006 0.000 2.554 43 G HA2 0.299 4.259 3.960 -0.000 0.000 0.238 43 G HA3 0.299 4.259 3.960 -0.000 0.000 0.238 43 G C 0.958 175.818 174.900 -0.066 0.000 1.259 43 G CA 0.532 45.615 45.100 -0.028 0.000 0.843 43 G HN 0.320 nan 8.290 nan 0.000 0.582 44 G N -0.222 108.494 108.800 -0.139 0.000 2.225 44 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.254 44 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.254 44 G C 0.735 175.574 174.900 -0.102 0.000 0.988 44 G CA 1.327 46.356 45.100 -0.117 0.000 0.625 44 G HN 1.777 nan 8.290 nan 0.000 0.527 45 T N -1.339 113.161 114.554 -0.090 0.000 2.910 45 T HA 0.754 5.104 4.350 -0.000 0.000 0.279 45 T C 0.181 174.858 174.700 -0.038 0.000 0.989 45 T CA 0.546 62.617 62.100 -0.050 0.000 0.968 45 T CB 2.021 70.873 68.868 -0.027 0.000 1.135 45 T HN 1.381 nan 8.240 nan 0.000 0.562 46 T N -1.174 113.389 114.554 0.014 0.000 2.893 46 T HA 0.606 4.956 4.350 -0.000 0.000 0.291 46 T C -1.308 173.482 174.700 0.150 0.000 1.028 46 T CA -0.751 61.389 62.100 0.067 0.000 0.995 46 T CB 1.432 70.320 68.868 0.034 0.000 1.051 46 T HN 1.044 nan 8.240 nan 0.000 0.470 47 H N 2.248 121.371 119.070 0.089 0.000 2.856 47 H HA 0.506 5.062 4.556 -0.000 0.000 0.355 47 H C 0.328 175.691 175.328 0.058 0.000 1.079 47 H CA -1.128 54.914 56.048 -0.009 0.000 1.240 47 H CB 0.861 30.513 29.762 -0.184 0.000 1.701 47 H HN 0.876 nan 8.280 nan 0.000 0.527 48 L N 4.341 125.330 121.223 -0.390 0.000 3.843 48 L HA -0.285 4.055 4.340 -0.000 0.000 0.411 48 L C 1.181 178.040 176.870 -0.018 0.000 1.205 48 L CA 0.918 55.613 54.840 -0.241 0.000 0.945 48 L CB -1.668 40.245 42.059 -0.244 0.000 1.929 48 L HN 1.138 nan 8.230 nan 0.000 0.934 49 G N -0.970 107.833 108.800 0.005 0.000 2.168 49 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.263 49 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.263 49 G C 0.134 175.078 174.900 0.073 0.000 0.977 49 G CA 0.766 45.886 45.100 0.033 0.000 0.659 49 G HN 0.381 nan 8.290 nan 0.000 0.533 50 L N 0.981 122.291 121.223 0.144 0.000 2.319 50 L HA 0.603 4.943 4.340 -0.000 0.000 0.267 50 L C -1.934 175.026 176.870 0.150 0.000 1.011 50 L CA -2.699 52.231 54.840 0.149 0.000 0.818 50 L CB 2.239 44.400 42.059 0.169 0.000 1.316 50 L HN -0.125 nan 8.230 nan 0.000 0.432 51 P HA 0.143 nan 4.420 nan 0.000 0.280 51 P C -0.995 176.195 177.300 -0.183 0.000 1.244 51 P CA -0.190 62.832 63.100 -0.130 0.000 0.784 51 P CB 1.552 33.117 31.700 -0.226 0.000 0.913 52 V N 4.507 124.268 119.914 -0.257 0.000 2.483 52 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 52 V C 0.120 175.984 176.094 -0.383 0.000 1.035 52 V CA -0.240 62.011 62.300 -0.083 0.000 0.896 52 V CB 0.625 32.498 31.823 0.083 0.000 0.986 52 V HN 0.392 nan 8.190 nan 0.000 0.447 53 F N 1.724 121.706 119.950 0.054 0.000 2.598 53 F HA 0.536 5.063 4.527 -0.000 0.000 0.327 53 F C 1.236 177.050 175.800 0.024 0.000 1.057 53 F CA -0.938 57.078 58.000 0.027 0.000 0.957 53 F CB 1.319 40.324 39.000 0.009 0.000 1.278 53 F HN 0.288 nan 8.300 nan 0.000 0.484 54 N N -0.558 118.267 118.700 0.209 0.000 2.395 54 N HA -0.001 4.739 4.740 -0.000 0.000 0.175 54 N C 0.155 175.722 175.510 0.096 0.000 1.029 54 N CA 0.871 53.988 53.050 0.112 0.000 0.897 54 N CB 0.220 38.750 38.487 0.071 0.000 0.991 54 N HN 0.742 nan 8.380 nan 0.000 0.441 55 T N -3.720 110.900 114.554 0.110 0.000 2.903 55 T HA 0.367 4.717 4.350 -0.000 0.000 0.299 55 T C 1.195 175.902 174.700 0.012 0.000 1.093 55 T CA -0.761 61.370 62.100 0.050 0.000 1.002 55 T CB 1.693 70.578 68.868 0.028 0.000 1.127 55 T HN -0.260 nan 8.240 nan 0.000 0.488 56 V N 1.708 121.612 119.914 -0.016 0.000 2.392 56 V HA -0.122 3.998 4.120 -0.000 0.000 0.249 56 V C 2.960 178.985 176.094 -0.115 0.000 1.059 56 V CA 2.179 64.440 62.300 -0.066 0.000 1.051 56 V CB -0.926 30.871 31.823 -0.044 0.000 0.658 56 V HN 0.957 nan 8.190 nan 0.000 0.455 57 R N -0.000 120.454 120.500 -0.077 0.000 2.073 57 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 57 R C 2.360 178.587 176.300 -0.123 0.000 1.134 57 R CA 2.002 58.053 56.100 -0.082 0.000 0.952 57 R CB -0.187 30.087 30.300 -0.044 0.000 0.850 57 R HN 0.648 nan 8.270 nan 0.000 0.433 58 E N -0.193 119.943 120.200 -0.106 0.000 2.051 58 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 58 E C 1.990 178.313 176.600 -0.462 0.000 0.991 58 E CA 1.237 57.569 56.400 -0.114 0.000 0.799 58 E CB -0.176 29.578 29.700 0.090 0.000 0.748 58 E HN 0.446 nan 8.360 nan 0.000 0.449 59 A N 1.060 123.403 122.820 -0.795 0.000 1.908 59 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 59 A C 2.529 179.696 177.584 -0.694 0.000 1.181 59 A CA 1.350 52.528 52.037 -1.433 0.000 0.627 59 A CB -0.697 17.763 19.000 -0.900 0.000 0.818 59 A HN 0.125 nan 8.150 nan 0.000 0.445 60 V N -0.249 119.439 119.914 -0.378 0.000 2.358 60 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 60 V C 3.047 179.032 176.094 -0.181 0.000 1.047 60 V CA 1.793 63.958 62.300 -0.225 0.000 1.035 60 V CB -1.216 30.520 31.823 -0.146 0.000 0.658 60 V HN 0.616 nan 8.190 nan 0.000 0.452 61 A N -0.065 122.653 122.820 -0.170 0.000 1.940 61 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 61 A C 2.305 179.838 177.584 -0.084 0.000 1.176 61 A CA 2.237 54.214 52.037 -0.101 0.000 0.631 61 A CB -0.565 18.393 19.000 -0.070 0.000 0.814 61 A HN 0.589 nan 8.150 nan 0.000 0.446 62 A N -1.309 121.432 122.820 -0.132 0.000 2.030 62 A HA 0.153 4.473 4.320 -0.000 0.000 0.215 62 A C 2.136 179.704 177.584 -0.026 0.000 1.164 62 A CA 1.931 53.949 52.037 -0.031 0.000 0.697 62 A CB -0.430 18.637 19.000 0.113 0.000 0.827 62 A HN 0.764 nan 8.150 nan 0.000 0.457 63 T N -6.023 108.469 114.554 -0.103 0.000 2.975 63 T HA 0.406 4.756 4.350 -0.000 0.000 0.257 63 T C 1.369 176.034 174.700 -0.060 0.000 1.003 63 T CA 1.154 63.220 62.100 -0.057 0.000 0.932 63 T CB 0.188 69.017 68.868 -0.065 0.000 1.087 63 T HN 1.608 nan 8.240 nan 0.000 0.512 64 G N 1.980 110.733 108.800 -0.080 0.000 2.168 64 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.257 64 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.257 64 G C 0.397 175.261 174.900 -0.061 0.000 0.997 64 G CA 0.122 45.185 45.100 -0.061 0.000 0.708 64 G HN 1.287 nan 8.290 nan 0.000 0.520 65 A N -0.374 122.398 122.820 -0.080 0.000 2.520 65 A HA 0.610 4.930 4.320 -0.000 0.000 0.235 65 A C 1.539 179.086 177.584 -0.062 0.000 1.065 65 A CA 1.590 53.585 52.037 -0.069 0.000 0.764 65 A CB 0.287 19.234 19.000 -0.089 0.000 1.002 65 A HN 1.567 nan 8.150 nan 0.000 0.502 66 T N -1.607 112.918 114.554 -0.048 0.000 3.003 66 T HA 0.571 4.921 4.350 -0.000 0.000 0.261 66 T C 0.338 175.013 174.700 -0.042 0.000 1.003 66 T CA 0.560 62.634 62.100 -0.043 0.000 0.917 66 T CB 0.018 68.865 68.868 -0.034 0.000 1.084 66 T HN 1.506 nan 8.240 nan 0.000 0.522 67 A N 0.686 123.481 122.820 -0.042 0.000 2.401 67 A HA 0.844 5.164 4.320 -0.000 0.000 0.310 67 A C -0.584 176.976 177.584 -0.041 0.000 1.075 67 A CA -0.779 51.235 52.037 -0.039 0.000 0.746 67 A CB 2.028 21.010 19.000 -0.030 0.000 1.277 67 A HN 0.254 nan 8.150 nan 0.000 0.425 68 S N 0.333 116.009 115.700 -0.040 0.000 2.575 68 S HA 0.565 5.035 4.470 -0.000 0.000 0.278 68 S C -1.447 173.131 174.600 -0.038 0.000 1.139 68 S CA -0.404 57.775 58.200 -0.034 0.000 0.954 68 S CB 1.415 64.593 63.200 -0.036 0.000 1.054 68 S HN 1.784 nan 8.310 nan 0.000 0.483 69 V N 6.794 126.695 119.914 -0.021 0.000 2.427 69 V HA 0.639 4.759 4.120 -0.000 0.000 0.286 69 V C -0.768 175.274 176.094 -0.087 0.000 1.034 69 V CA -0.683 61.572 62.300 -0.075 0.000 0.893 69 V CB 1.090 32.895 31.823 -0.030 0.000 0.982 69 V HN 0.876 nan 8.190 nan 0.000 0.452 70 I N 7.259 127.712 120.570 -0.195 0.000 2.354 70 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 70 I C -0.931 175.024 176.117 -0.269 0.000 0.989 70 I CA -0.308 60.914 61.300 -0.129 0.000 1.188 70 I CB 1.374 39.333 38.000 -0.069 0.000 1.342 70 I HN 0.657 nan 8.210 nan 0.000 0.457 71 Y N 5.099 125.453 120.300 0.091 0.000 2.713 71 Y HA 0.313 4.863 4.550 -0.000 0.000 0.269 71 Y C 0.007 175.970 175.900 0.106 0.000 1.106 71 Y CA -0.376 57.785 58.100 0.102 0.000 1.174 71 Y CB 0.759 39.302 38.460 0.139 0.000 1.186 71 Y HN 0.213 nan 8.280 nan 0.000 0.555 72 V N 3.909 123.938 119.914 0.191 0.000 2.465 72 V HA 0.284 4.404 4.120 -0.000 0.000 0.279 72 V C -1.949 174.258 176.094 0.188 0.000 1.045 72 V CA -2.211 60.207 62.300 0.197 0.000 0.938 72 V CB 1.194 33.127 31.823 0.184 0.000 0.986 72 V HN 0.108 nan 8.190 nan 0.000 0.467 73 P HA 0.035 nan 4.420 nan 0.000 0.266 73 P C 0.734 178.069 177.300 0.059 0.000 1.195 73 P CA 0.253 63.445 63.100 0.154 0.000 0.768 73 P CB 0.853 32.668 31.700 0.193 0.000 0.838 74 A N 5.721 128.530 122.820 -0.019 0.000 1.923 74 A HA -0.212 4.108 4.320 -0.000 0.000 0.222 74 A C -0.350 177.120 177.584 -0.189 0.000 1.258 74 A CA 2.390 54.380 52.037 -0.079 0.000 0.670 74 A CB -2.722 16.233 19.000 -0.075 0.000 0.834 74 A HN 0.478 nan 8.150 nan 0.000 0.470 75 P HA -0.144 nan 4.420 nan 0.000 0.218 75 P C 0.504 177.397 177.300 -0.678 0.000 1.146 75 P CA 1.220 63.931 63.100 -0.649 0.000 0.820 75 P CB -0.149 30.927 31.700 -1.039 0.000 0.778 76 F N -3.936 116.020 119.950 0.010 0.000 2.661 76 F HA 0.196 4.723 4.527 -0.000 0.000 0.306 76 F C 1.856 177.660 175.800 0.008 0.000 1.094 76 F CA -0.378 57.628 58.000 0.011 0.000 1.254 76 F CB -1.300 37.710 39.000 0.018 0.000 1.040 76 F HN -0.091 nan 8.300 nan 0.000 0.562 77 C N 0.449 119.807 119.300 0.096 0.000 2.446 77 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 77 C C 2.923 177.937 174.990 0.040 0.000 1.275 77 C CA 1.010 60.065 59.018 0.063 0.000 1.727 77 C CB -0.610 27.141 27.740 0.018 0.000 2.010 77 C HN 0.520 nan 8.230 nan 0.000 0.486 78 K N 0.816 121.229 120.400 0.021 0.000 2.113 78 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 78 K C 1.562 178.180 176.600 0.029 0.000 1.047 78 K CA 2.293 58.587 56.287 0.012 0.000 0.928 78 K CB -0.315 32.185 32.500 0.001 0.000 0.716 78 K HN 0.482 nan 8.250 nan 0.000 0.446 79 D N -0.139 120.297 120.400 0.060 0.000 2.103 79 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 79 D C 1.893 178.226 176.300 0.054 0.000 0.978 79 D CA 1.846 55.886 54.000 0.067 0.000 0.829 79 D CB -0.031 40.836 40.800 0.111 0.000 0.981 79 D HN 0.290 nan 8.370 nan 0.000 0.464 80 S N -0.457 115.285 115.700 0.070 0.000 2.428 80 S HA -0.061 4.409 4.470 -0.000 0.000 0.230 80 S C 2.268 176.883 174.600 0.024 0.000 1.014 80 S CA 0.442 58.672 58.200 0.049 0.000 0.957 80 S CB -0.559 62.681 63.200 0.068 0.000 0.784 80 S HN 0.352 nan 8.310 nan 0.000 0.499 81 I N 1.275 121.855 120.570 0.017 0.000 2.286 81 I HA -0.072 4.098 4.170 -0.000 0.000 0.245 81 I C 2.303 178.416 176.117 -0.007 0.000 1.104 81 I CA 1.046 62.344 61.300 -0.003 0.000 1.397 81 I CB -0.348 37.644 38.000 -0.012 0.000 1.072 81 I HN 0.267 nan 8.210 nan 0.000 0.417 82 L N 0.348 121.571 121.223 -0.000 0.000 2.201 82 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 82 L C 2.538 179.406 176.870 -0.004 0.000 1.105 82 L CA 1.138 55.976 54.840 -0.004 0.000 0.775 82 L CB -0.499 41.561 42.059 0.001 0.000 0.913 82 L HN 0.330 nan 8.230 nan 0.000 0.440 83 E N 0.461 120.662 120.200 0.002 0.000 2.072 83 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 83 E C 2.237 178.830 176.600 -0.012 0.000 0.985 83 E CA 1.076 57.476 56.400 -0.001 0.000 0.801 83 E CB 0.099 29.803 29.700 0.007 0.000 0.750 83 E HN 0.458 nan 8.360 nan 0.000 0.452 84 A N 1.253 124.065 122.820 -0.014 0.000 1.898 84 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 84 A C 2.146 179.713 177.584 -0.029 0.000 1.181 84 A CA 1.066 53.088 52.037 -0.025 0.000 0.620 84 A CB -0.600 18.385 19.000 -0.025 0.000 0.819 84 A HN 0.287 nan 8.150 nan 0.000 0.442 85 I N -0.260 120.295 120.570 -0.025 0.000 2.208 85 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 85 I C 2.266 178.368 176.117 -0.025 0.000 1.097 85 I CA 2.068 63.352 61.300 -0.026 0.000 1.363 85 I CB -0.414 37.572 38.000 -0.024 0.000 1.051 85 I HN 0.414 nan 8.210 nan 0.000 0.413 86 D N 0.860 121.247 120.400 -0.021 0.000 2.144 86 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 86 D C 2.098 178.383 176.300 -0.026 0.000 0.978 86 D CA 1.192 55.179 54.000 -0.020 0.000 0.833 86 D CB 0.113 40.904 40.800 -0.015 0.000 0.961 86 D HN 0.281 nan 8.370 nan 0.000 0.470 87 A N -0.854 121.947 122.820 -0.031 0.000 2.119 87 A HA 0.335 4.655 4.320 -0.000 0.000 0.217 87 A C 1.953 179.510 177.584 -0.046 0.000 1.153 87 A CA 1.406 53.418 52.037 -0.041 0.000 0.692 87 A CB -0.447 18.522 19.000 -0.052 0.000 0.799 87 A HN 0.509 nan 8.150 nan 0.000 0.458 88 G N -1.762 107.014 108.800 -0.040 0.000 2.184 88 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.206 88 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.206 88 G C 0.091 174.965 174.900 -0.043 0.000 0.995 88 G CA -0.082 44.994 45.100 -0.040 0.000 0.651 88 G HN 0.254 nan 8.290 nan 0.000 0.511 89 I N 0.728 121.271 120.570 -0.046 0.000 2.815 89 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 89 I C 1.456 177.548 176.117 -0.041 0.000 1.209 89 I CA 1.102 62.374 61.300 -0.047 0.000 1.431 89 I CB 1.058 39.029 38.000 -0.047 0.000 1.351 89 I HN 0.237 nan 8.210 nan 0.000 0.585 90 K N 4.099 124.474 120.400 -0.041 0.000 2.370 90 K HA 0.204 4.524 4.320 -0.000 0.000 0.194 90 K C -0.324 176.251 176.600 -0.043 0.000 1.070 90 K CA 0.081 56.344 56.287 -0.039 0.000 0.998 90 K CB 0.363 32.842 32.500 -0.036 0.000 0.911 90 K HN 0.319 nan 8.250 nan 0.000 0.533 91 L N 1.419 122.616 121.223 -0.044 0.000 2.376 91 L HA 0.509 4.849 4.340 -0.000 0.000 0.275 91 L C -1.628 175.212 176.870 -0.049 0.000 0.987 91 L CA -0.659 54.153 54.840 -0.048 0.000 0.828 91 L CB 1.318 43.351 42.059 -0.044 0.000 1.249 91 L HN -0.019 nan 8.230 nan 0.000 0.409 92 I N 6.016 126.553 120.570 -0.055 0.000 2.465 92 I HA 0.451 4.621 4.170 -0.000 0.000 0.291 92 I C -0.868 175.206 176.117 -0.071 0.000 1.014 92 I CA -0.671 60.594 61.300 -0.059 0.000 1.093 92 I CB 1.988 39.955 38.000 -0.055 0.000 1.267 92 I HN 0.384 nan 8.210 nan 0.000 0.431 93 I N 5.052 125.572 120.570 -0.083 0.000 2.382 93 I HA 0.250 4.420 4.170 -0.000 0.000 0.285 93 I C -0.162 175.871 176.117 -0.141 0.000 1.007 93 I CA -0.288 60.950 61.300 -0.104 0.000 1.142 93 I CB 1.343 39.282 38.000 -0.101 0.000 1.289 93 I HN 0.482 nan 8.210 nan 0.000 0.453 94 T N 6.746 121.221 114.554 -0.131 0.000 2.781 94 T HA 0.359 4.709 4.350 -0.000 0.000 0.305 94 T C 1.657 176.259 174.700 -0.164 0.000 1.001 94 T CA -0.345 61.668 62.100 -0.145 0.000 0.950 94 T CB 1.382 70.193 68.868 -0.095 0.000 0.955 94 T HN 0.244 nan 8.240 nan 0.000 0.471 95 I N 1.678 122.095 120.570 -0.254 0.000 2.500 95 I HA -0.030 4.140 4.170 -0.000 0.000 0.252 95 I C 1.540 177.593 176.117 -0.108 0.000 1.142 95 I CA 0.610 61.778 61.300 -0.219 0.000 1.451 95 I CB -1.324 36.440 38.000 -0.393 0.000 1.093 95 I HN 0.484 nan 8.210 nan 0.000 0.430 96 T N 3.322 117.824 114.554 -0.087 0.000 2.903 96 T HA -0.084 4.266 4.350 -0.000 0.000 0.299 96 T C 0.532 175.218 174.700 -0.024 0.000 1.041 96 T CA 0.461 62.549 62.100 -0.021 0.000 1.138 96 T CB 0.783 69.647 68.868 -0.006 0.000 1.040 96 T HN 0.182 nan 8.240 nan 0.000 0.524 97 E N 0.857 121.054 120.200 -0.006 0.000 2.212 97 E HA 0.492 4.842 4.350 -0.000 0.000 0.268 97 E C 0.678 177.269 176.600 -0.015 0.000 0.902 97 E CA -0.091 56.301 56.400 -0.014 0.000 0.779 97 E CB 1.418 31.114 29.700 -0.005 0.000 1.172 97 E HN 0.856 nan 8.360 nan 0.000 0.409 98 G N 3.917 112.702 108.800 -0.025 0.000 2.163 98 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.213 98 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.213 98 G C 0.307 175.182 174.900 -0.041 0.000 0.991 98 G CA 0.011 45.093 45.100 -0.030 0.000 0.653 98 G HN 0.478 nan 8.290 nan 0.000 0.518 99 I N 2.077 122.622 120.570 -0.041 0.000 2.556 99 I HA 0.216 4.386 4.170 -0.000 0.000 0.284 99 I C -1.491 174.598 176.117 -0.046 0.000 1.114 99 I CA -1.688 59.583 61.300 -0.047 0.000 1.418 99 I CB 0.731 38.705 38.000 -0.043 0.000 1.394 99 I HN -0.094 nan 8.210 nan 0.000 0.552 100 P HA 0.034 nan 4.420 nan 0.000 0.265 100 P C 0.634 177.910 177.300 -0.039 0.000 1.193 100 P CA 0.060 63.134 63.100 -0.044 0.000 0.765 100 P CB 0.570 32.242 31.700 -0.047 0.000 0.823 101 T N 2.359 116.892 114.554 -0.035 0.000 2.684 101 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 101 T C 1.695 176.376 174.700 -0.031 0.000 1.036 101 T CA 1.301 63.381 62.100 -0.033 0.000 1.148 101 T CB -0.628 68.222 68.868 -0.030 0.000 0.863 101 T HN 0.331 nan 8.240 nan 0.000 0.436 102 L N 0.813 122.019 121.223 -0.029 0.000 2.261 102 L HA -0.132 4.208 4.340 -0.000 0.000 0.216 102 L C 2.360 179.214 176.870 -0.026 0.000 1.114 102 L CA 0.969 55.793 54.840 -0.026 0.000 0.777 102 L CB -0.551 41.494 42.059 -0.023 0.000 0.910 102 L HN 0.193 nan 8.230 nan 0.000 0.440 103 D N -0.493 119.890 120.400 -0.030 0.000 2.103 103 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 103 D C 2.281 178.563 176.300 -0.029 0.000 0.978 103 D CA 1.033 55.016 54.000 -0.029 0.000 0.829 103 D CB 0.033 40.813 40.800 -0.033 0.000 0.981 103 D HN 0.117 nan 8.370 nan 0.000 0.464 104 M N 0.388 119.967 119.600 -0.034 0.000 2.229 104 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 104 M C 2.293 178.572 176.300 -0.036 0.000 1.063 104 M CA 0.584 55.861 55.300 -0.037 0.000 1.114 104 M CB -0.832 31.742 32.600 -0.043 0.000 1.387 104 M HN 0.086 nan 8.290 nan 0.000 0.420 105 L N -0.320 120.884 121.223 -0.032 0.000 2.012 105 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 105 L C 2.212 179.066 176.870 -0.027 0.000 1.073 105 L CA 1.572 56.395 54.840 -0.030 0.000 0.748 105 L CB -0.394 41.649 42.059 -0.026 0.000 0.891 105 L HN 0.251 nan 8.230 nan 0.000 0.431 106 T N -1.150 113.389 114.554 -0.024 0.000 2.737 106 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 106 T C 1.880 176.566 174.700 -0.023 0.000 1.038 106 T CA 1.395 63.482 62.100 -0.021 0.000 1.144 106 T CB -0.176 68.682 68.868 -0.018 0.000 0.866 106 T HN 0.148 nan 8.240 nan 0.000 0.434 107 V N 1.816 121.715 119.914 -0.025 0.000 2.332 107 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 107 V C 2.520 178.595 176.094 -0.032 0.000 1.055 107 V CA 1.810 64.094 62.300 -0.027 0.000 1.038 107 V CB -0.519 31.287 31.823 -0.028 0.000 0.651 107 V HN 0.351 nan 8.190 nan 0.000 0.450 108 K N 0.325 120.703 120.400 -0.036 0.000 2.057 108 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 108 K C 1.852 178.430 176.600 -0.036 0.000 1.049 108 K CA 1.860 58.123 56.287 -0.041 0.000 0.931 108 K CB -0.778 31.696 32.500 -0.044 0.000 0.714 108 K HN 0.277 nan 8.250 nan 0.000 0.440 109 V N 0.968 120.864 119.914 -0.031 0.000 2.343 109 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 109 V C 2.370 178.448 176.094 -0.026 0.000 1.051 109 V CA 2.147 64.431 62.300 -0.027 0.000 1.036 109 V CB -0.540 31.270 31.823 -0.023 0.000 0.654 109 V HN 0.376 nan 8.190 nan 0.000 0.451 110 K N 0.310 120.695 120.400 -0.025 0.000 2.057 110 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 110 K C 1.922 178.506 176.600 -0.027 0.000 1.049 110 K CA 1.585 57.858 56.287 -0.023 0.000 0.931 110 K CB -0.592 31.896 32.500 -0.021 0.000 0.714 110 K HN 0.385 nan 8.250 nan 0.000 0.440 111 L N 0.654 121.857 121.223 -0.032 0.000 1.989 111 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 111 L C 1.992 178.840 176.870 -0.037 0.000 1.071 111 L CA 1.768 56.586 54.840 -0.037 0.000 0.749 111 L CB -0.615 41.417 42.059 -0.044 0.000 0.890 111 L HN 0.291 nan 8.230 nan 0.000 0.431 112 D N -0.394 119.983 120.400 -0.038 0.000 2.087 112 D HA -0.247 4.393 4.640 -0.000 0.000 0.192 112 D C 1.987 178.268 176.300 -0.031 0.000 0.993 112 D CA 1.408 55.386 54.000 -0.037 0.000 0.828 112 D CB -0.299 40.479 40.800 -0.036 0.000 0.968 112 D HN 0.374 nan 8.370 nan 0.000 0.448 113 E N 0.631 120.814 120.200 -0.027 0.000 2.097 113 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 113 E C 1.650 178.236 176.600 -0.023 0.000 1.000 113 E CA 1.363 57.749 56.400 -0.023 0.000 0.804 113 E CB -0.028 29.659 29.700 -0.020 0.000 0.740 113 E HN 0.182 nan 8.360 nan 0.000 0.454 114 A N -0.044 122.761 122.820 -0.025 0.000 2.218 114 A HA 0.252 4.572 4.320 -0.000 0.000 0.209 114 A C 1.580 179.148 177.584 -0.027 0.000 1.168 114 A CA 0.923 52.945 52.037 -0.025 0.000 0.804 114 A CB -0.219 18.766 19.000 -0.025 0.000 0.834 114 A HN 0.471 nan 8.150 nan 0.000 0.482 115 G N -0.822 107.960 108.800 -0.030 0.000 2.246 115 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.273 115 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.273 115 G C -0.060 174.818 174.900 -0.036 0.000 1.055 115 G CA 0.307 45.388 45.100 -0.033 0.000 0.851 115 G HN 0.840 nan 8.290 nan 0.000 0.500 116 V N -0.421 119.470 119.914 -0.039 0.000 2.581 116 V HA 0.733 4.853 4.120 -0.000 0.000 0.303 116 V C 0.542 176.607 176.094 -0.049 0.000 1.041 116 V CA -0.985 61.290 62.300 -0.041 0.000 0.907 116 V CB 1.920 33.720 31.823 -0.039 0.000 0.994 116 V HN 0.551 nan 8.190 nan 0.000 0.442 117 R N 3.885 124.354 120.500 -0.053 0.000 2.294 117 R HA 0.719 5.059 4.340 -0.000 0.000 0.319 117 R C -0.820 175.441 176.300 -0.065 0.000 0.984 117 R CA -0.274 55.788 56.100 -0.062 0.000 0.861 117 R CB 1.143 31.404 30.300 -0.065 0.000 1.104 117 R HN 0.807 nan 8.270 nan 0.000 0.451 118 M N 5.965 125.522 119.600 -0.071 0.000 2.326 118 M HA 0.441 4.921 4.480 -0.000 0.000 0.306 118 M C -1.514 174.735 176.300 -0.086 0.000 1.054 118 M CA -0.941 54.315 55.300 -0.074 0.000 0.922 118 M CB 1.444 34.003 32.600 -0.068 0.000 1.632 118 M HN 0.527 nan 8.290 nan 0.000 0.436 119 I N 4.252 124.769 120.570 -0.088 0.000 2.354 119 I HA 0.777 4.947 4.170 -0.000 0.000 0.292 119 I C 0.693 176.752 176.117 -0.098 0.000 0.989 119 I CA 0.198 61.439 61.300 -0.097 0.000 1.188 119 I CB 0.337 38.284 38.000 -0.089 0.000 1.342 119 I HN 0.968 nan 8.210 nan 0.000 0.457 120 G N 8.824 117.561 108.800 -0.104 0.000 2.384 120 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.204 120 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.204 120 G C -3.183 171.661 174.900 -0.094 0.000 1.237 120 G CA -0.783 44.258 45.100 -0.099 0.000 1.060 120 G HN 0.416 nan 8.290 nan 0.000 0.514 121 P HA 0.298 nan 4.420 nan 0.000 0.297 121 P C 0.255 177.509 177.300 -0.076 0.000 1.303 121 P CA 0.463 63.516 63.100 -0.078 0.000 0.753 121 P CB 0.389 32.050 31.700 -0.065 0.000 1.281 122 N N -2.214 116.446 118.700 -0.067 0.000 2.727 122 N HA -0.145 4.595 4.740 -0.000 0.000 0.251 122 N C -1.059 174.413 175.510 -0.062 0.000 1.040 122 N CA 1.126 54.142 53.050 -0.056 0.000 0.712 122 N CB -1.761 36.695 38.487 -0.051 0.000 0.912 122 N HN 0.687 nan 8.380 nan 0.000 0.545 123 T N -1.029 113.484 114.554 -0.068 0.000 2.906 123 T HA 0.647 4.997 4.350 -0.000 0.000 0.295 123 T C -2.028 172.642 174.700 -0.051 0.000 1.075 123 T CA -1.242 60.820 62.100 -0.064 0.000 1.005 123 T CB 1.789 70.612 68.868 -0.074 0.000 1.136 123 T HN 0.004 nan 8.240 nan 0.000 0.498 124 P HA 0.297 nan 4.420 nan 0.000 0.231 124 P C 0.855 178.157 177.300 0.003 0.000 1.168 124 P CA 0.890 63.997 63.100 0.012 0.000 0.779 124 P CB 0.017 31.750 31.700 0.055 0.000 0.844 125 G N -1.365 107.423 108.800 -0.019 0.000 2.280 125 G HA2 0.074 4.034 3.960 -0.000 0.000 0.277 125 G HA3 0.074 4.034 3.960 -0.000 0.000 0.277 125 G C -1.789 173.101 174.900 -0.017 0.000 1.288 125 G CA -0.442 44.638 45.100 -0.034 0.000 1.075 125 G HN 0.046 nan 8.290 nan 0.000 0.480 126 V N 0.600 120.498 119.914 -0.026 0.000 2.841 126 V HA 0.837 4.957 4.120 -0.000 0.000 0.310 126 V C -0.350 175.720 176.094 -0.040 0.000 1.090 126 V CA -0.447 61.845 62.300 -0.014 0.000 0.930 126 V CB 1.855 33.666 31.823 -0.021 0.000 1.014 126 V HN 1.148 nan 8.190 nan 0.000 0.425 127 I N 2.231 122.784 120.570 -0.029 0.000 2.722 127 I HA 0.515 4.685 4.170 -0.000 0.000 0.292 127 I C -0.887 175.225 176.117 -0.008 0.000 1.267 127 I CA 0.041 61.285 61.300 -0.094 0.000 1.036 127 I CB 2.569 40.392 38.000 -0.295 0.000 1.281 127 I HN 0.652 nan 8.210 nan 0.000 0.423 128 T N 7.950 122.516 114.554 0.019 0.000 3.053 128 T HA 0.374 4.724 4.350 -0.000 0.000 0.363 128 T C -2.585 172.185 174.700 0.117 0.000 1.239 128 T CA -1.078 61.071 62.100 0.082 0.000 1.071 128 T CB 0.752 69.672 68.868 0.086 0.000 1.089 128 T HN 0.337 nan 8.240 nan 0.000 0.527 129 P HA 0.052 nan 4.420 nan 0.000 0.259 129 P C 1.189 178.608 177.300 0.198 0.000 1.155 129 P CA 1.382 64.606 63.100 0.208 0.000 0.759 129 P CB 0.196 32.023 31.700 0.213 0.000 0.753 130 G N 2.896 111.832 108.800 0.227 0.000 2.284 130 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.247 130 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.247 130 G C 0.920 175.852 174.900 0.054 0.000 1.012 130 G CA 0.413 45.549 45.100 0.060 0.000 0.618 130 G HN 0.553 nan 8.290 nan 0.000 0.521 131 E N -1.560 118.724 120.200 0.140 0.000 2.279 131 E HA 0.389 4.739 4.350 -0.000 0.000 0.199 131 E C 0.512 177.204 176.600 0.153 0.000 0.893 131 E CA 0.702 57.166 56.400 0.108 0.000 0.978 131 E CB 1.076 30.826 29.700 0.083 0.000 0.964 131 E HN 0.475 nan 8.360 nan 0.000 0.486 132 C N 1.173 120.589 119.300 0.194 0.000 2.985 132 C HA 0.476 4.936 4.460 -0.000 0.000 0.332 132 C C -1.803 173.221 174.990 0.057 0.000 1.164 132 C CA -0.679 58.430 59.018 0.153 0.000 1.347 132 C CB 1.156 28.942 27.740 0.077 0.000 1.764 132 C HN 0.220 nan 8.230 nan 0.000 0.489 133 K N 5.488 125.883 120.400 -0.009 0.000 2.507 133 K HA 0.760 5.080 4.320 -0.000 0.000 0.252 133 K C -1.685 174.863 176.600 -0.087 0.000 0.943 133 K CA -0.459 55.696 56.287 -0.220 0.000 0.808 133 K CB 0.997 33.092 32.500 -0.674 0.000 1.142 133 K HN 0.762 nan 8.250 nan 0.000 0.426 134 I N 4.281 124.811 120.570 -0.068 0.000 2.476 134 I HA 0.526 4.696 4.170 -0.000 0.000 0.281 134 I C 0.136 176.246 176.117 -0.011 0.000 1.040 134 I CA -0.445 60.851 61.300 -0.007 0.000 1.094 134 I CB 1.702 39.697 38.000 -0.009 0.000 1.219 134 I HN 0.991 nan 8.210 nan 0.000 0.450 135 G N 5.494 114.321 108.800 0.046 0.000 2.302 135 G HA2 0.054 4.014 3.960 -0.000 0.000 0.264 135 G HA3 0.054 4.014 3.960 -0.000 0.000 0.264 135 G C -0.282 174.628 174.900 0.018 0.000 1.335 135 G CA -0.305 44.810 45.100 0.026 0.000 0.982 135 G HN 0.657 nan 8.290 nan 0.000 0.473 136 I N -1.136 119.404 120.570 -0.050 0.000 4.009 136 I HA 0.382 4.552 4.170 -0.000 0.000 0.331 136 I C 0.572 176.760 176.117 0.118 0.000 1.462 136 I CA -0.274 60.962 61.300 -0.108 0.000 1.117 136 I CB 0.717 38.560 38.000 -0.262 0.000 1.091 136 I HN 0.467 nan 8.210 nan 0.000 0.410 137 Q N 3.506 123.365 119.800 0.099 0.000 2.340 137 Q HA 0.395 4.735 4.340 -0.000 0.000 0.249 137 Q C -2.558 173.394 176.000 -0.079 0.000 0.957 137 Q CA -2.149 53.702 55.803 0.080 0.000 0.882 137 Q CB 0.324 29.173 28.738 0.185 0.000 1.235 137 Q HN 0.158 nan 8.270 nan 0.000 0.439 138 P HA 0.066 nan 4.420 nan 0.000 0.275 138 P C 0.556 177.738 177.300 -0.196 0.000 1.276 138 P CA 0.107 63.067 63.100 -0.232 0.000 0.782 138 P CB 0.560 32.015 31.700 -0.409 0.000 0.851 139 G N 3.745 112.475 108.800 -0.117 0.000 2.422 139 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 139 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 139 G C 1.177 176.204 174.900 0.211 0.000 1.146 139 G CA 0.848 45.933 45.100 -0.025 0.000 0.769 139 G HN 0.699 nan 8.290 nan 0.000 0.547 140 H N 0.488 119.676 119.070 0.197 0.000 2.568 140 H HA 0.070 4.626 4.556 -0.000 0.000 0.281 140 H C 1.929 177.329 175.328 0.120 0.000 1.028 140 H CA 1.056 57.194 56.048 0.151 0.000 1.199 140 H CB -0.517 29.299 29.762 0.089 0.000 1.352 140 H HN 0.537 nan 8.280 nan 0.000 0.605 141 I N -3.075 117.433 120.570 -0.104 0.000 3.956 141 I HA 0.299 4.469 4.170 -0.000 0.000 0.333 141 I C -0.284 175.779 176.117 -0.091 0.000 1.302 141 I CA -0.576 60.668 61.300 -0.093 0.000 1.122 141 I CB -0.035 37.792 38.000 -0.289 0.000 1.013 141 I HN 0.025 nan 8.210 nan 0.000 0.405 142 H N 2.218 121.293 119.070 0.008 0.000 2.495 142 H HA 0.647 5.203 4.556 -0.000 0.000 0.350 142 H C -0.547 174.834 175.328 0.088 0.000 1.202 142 H CA -0.609 55.471 56.048 0.054 0.000 1.322 142 H CB 1.083 30.882 29.762 0.061 0.000 1.544 142 H HN 0.058 nan 8.280 nan 0.000 0.565 143 K N 1.665 122.188 120.400 0.205 0.000 2.553 143 K HA 0.310 4.630 4.320 -0.000 0.000 0.250 143 K C -3.188 173.496 176.600 0.139 0.000 0.953 143 K CA -2.049 54.326 56.287 0.146 0.000 0.800 143 K CB 1.657 34.216 32.500 0.099 0.000 1.243 143 K HN 0.301 nan 8.250 nan 0.000 0.435 144 P HA 0.034 nan 4.420 nan 0.000 0.260 144 P C -0.470 176.890 177.300 0.099 0.000 1.172 144 P CA 0.401 63.566 63.100 0.107 0.000 0.760 144 P CB 0.881 32.631 31.700 0.083 0.000 0.773 145 G N 2.716 111.575 108.800 0.099 0.000 2.677 145 G HA2 0.351 4.311 3.960 -0.000 0.000 0.283 145 G HA3 0.351 4.311 3.960 -0.000 0.000 0.283 145 G C -0.362 174.583 174.900 0.075 0.000 1.221 145 G CA -0.659 44.500 45.100 0.099 0.000 0.851 145 G HN 0.398 nan 8.290 nan 0.000 0.504 146 K N -1.002 119.439 120.400 0.069 0.000 2.373 146 K HA 0.481 4.801 4.320 -0.000 0.000 0.200 146 K C -0.059 176.510 176.600 -0.051 0.000 1.054 146 K CA 0.003 56.298 56.287 0.014 0.000 1.065 146 K CB 1.086 33.591 32.500 0.009 0.000 0.886 146 K HN 0.168 nan 8.250 nan 0.000 0.546 147 V N 2.033 121.923 119.914 -0.039 0.000 2.439 147 V HA 0.449 4.569 4.120 -0.000 0.000 0.282 147 V C 0.413 176.397 176.094 -0.184 0.000 1.039 147 V CA -0.782 61.445 62.300 -0.121 0.000 0.913 147 V CB 1.332 33.115 31.823 -0.065 0.000 0.983 147 V HN 0.343 nan 8.190 nan 0.000 0.460 148 G N 4.661 113.201 108.800 -0.432 0.000 2.356 148 G HA2 0.729 4.689 3.960 -0.000 0.000 0.322 148 G HA3 0.729 4.689 3.960 -0.000 0.000 0.322 148 G C -0.847 173.760 174.900 -0.489 0.000 1.125 148 G CA -0.519 44.113 45.100 -0.780 0.000 0.885 148 G HN 0.614 nan 8.290 nan 0.000 0.467 149 I N 1.314 121.841 120.570 -0.073 0.000 2.509 149 I HA 0.401 4.571 4.170 -0.000 0.000 0.293 149 I C -0.680 175.622 176.117 0.308 0.000 1.020 149 I CA -1.083 60.281 61.300 0.108 0.000 1.088 149 I CB 2.472 40.537 38.000 0.107 0.000 1.267 149 I HN 0.094 nan 8.210 nan 0.000 0.430 150 V N 3.905 124.004 119.914 0.307 0.000 2.443 150 V HA 0.564 4.684 4.120 -0.000 0.000 0.293 150 V C -0.321 175.962 176.094 0.315 0.000 1.021 150 V CA -0.424 62.078 62.300 0.336 0.000 0.848 150 V CB 1.466 33.560 31.823 0.451 0.000 0.998 150 V HN 0.804 nan 8.190 nan 0.000 0.424 151 S N 3.631 119.453 115.700 0.203 0.000 2.569 151 S HA 0.575 5.045 4.470 -0.000 0.000 0.280 151 S C 0.308 174.935 174.600 0.046 0.000 1.111 151 S CA -0.746 57.559 58.200 0.174 0.000 0.887 151 S CB 2.340 65.605 63.200 0.108 0.000 1.095 151 S HN 0.706 nan 8.310 nan 0.000 0.476 152 R N 0.949 121.484 120.500 0.057 0.000 2.317 152 R HA 0.222 4.562 4.340 -0.000 0.000 0.208 152 R C 0.306 176.586 176.300 -0.033 0.000 0.914 152 R CA 0.349 56.423 56.100 -0.043 0.000 1.060 152 R CB 0.295 30.589 30.300 -0.009 0.000 1.015 152 R HN 0.718 nan 8.270 nan 0.000 0.498 153 S N -2.295 113.395 115.700 -0.016 0.000 2.751 153 S HA 0.646 5.116 4.470 -0.000 0.000 0.310 153 S C 0.658 175.198 174.600 -0.099 0.000 1.128 153 S CA -0.713 57.459 58.200 -0.047 0.000 0.931 153 S CB 1.784 64.967 63.200 -0.027 0.000 1.177 153 S HN 0.075 nan 8.310 nan 0.000 0.530 154 G N 0.592 109.301 108.800 -0.152 0.000 2.571 154 G HA2 0.154 4.114 3.960 -0.000 0.000 0.225 154 G HA3 0.154 4.114 3.960 -0.000 0.000 0.225 154 G C 1.382 175.906 174.900 -0.628 0.000 1.731 154 G CA 0.611 45.536 45.100 -0.291 0.000 0.858 154 G HN 0.921 nan 8.290 nan 0.000 0.611 155 T N 0.208 114.441 114.554 -0.535 0.000 2.778 155 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 155 T C 2.354 176.847 174.700 -0.345 0.000 1.050 155 T CA 1.249 62.996 62.100 -0.588 0.000 1.137 155 T CB -0.345 68.455 68.868 -0.113 0.000 0.860 155 T HN 0.097 nan 8.240 nan 0.000 0.468 156 L N 0.972 122.081 121.223 -0.189 0.000 2.127 156 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 156 L C 2.550 179.381 176.870 -0.066 0.000 1.089 156 L CA 1.882 56.683 54.840 -0.065 0.000 0.757 156 L CB -0.995 41.071 42.059 0.011 0.000 0.899 156 L HN 0.373 nan 8.230 nan 0.000 0.434 157 T N -0.869 113.595 114.554 -0.151 0.000 2.788 157 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 157 T C 1.634 176.367 174.700 0.055 0.000 1.044 157 T CA 1.234 63.301 62.100 -0.054 0.000 1.139 157 T CB -0.330 68.498 68.868 -0.067 0.000 0.867 157 T HN 0.315 nan 8.240 nan 0.000 0.454 158 Y N 2.053 122.353 120.300 0.001 0.000 2.256 158 Y HA -0.063 4.487 4.550 -0.000 0.000 0.288 158 Y C 2.477 178.346 175.900 -0.052 0.000 1.155 158 Y CA -0.113 57.961 58.100 -0.044 0.000 1.203 158 Y CB -0.815 37.630 38.460 -0.024 0.000 0.980 158 Y HN 0.254 nan 8.280 nan 0.000 0.530 159 E N -0.058 120.208 120.200 0.110 0.000 2.051 159 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 159 E C 2.492 179.100 176.600 0.014 0.000 0.991 159 E CA 1.211 57.636 56.400 0.042 0.000 0.799 159 E CB -0.507 29.190 29.700 -0.004 0.000 0.748 159 E HN 0.407 nan 8.360 nan 0.000 0.449 160 A N 1.081 123.907 122.820 0.011 0.000 1.933 160 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 160 A C 2.621 180.210 177.584 0.008 0.000 1.175 160 A CA 1.350 53.388 52.037 0.002 0.000 0.628 160 A CB -0.629 18.382 19.000 0.019 0.000 0.814 160 A HN 0.125 nan 8.150 nan 0.000 0.444 161 V N 0.306 120.224 119.914 0.007 0.000 2.343 161 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 161 V C 2.549 178.604 176.094 -0.064 0.000 1.051 161 V CA 2.384 64.648 62.300 -0.060 0.000 1.036 161 V CB -0.628 31.064 31.823 -0.217 0.000 0.654 161 V HN 0.723 nan 8.190 nan 0.000 0.451 162 K N -0.203 120.173 120.400 -0.040 0.000 2.026 162 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 162 K C 2.253 178.869 176.600 0.026 0.000 1.048 162 K CA 1.919 58.198 56.287 -0.014 0.000 0.929 162 K CB -0.175 32.331 32.500 0.010 0.000 0.713 162 K HN 0.509 nan 8.250 nan 0.000 0.439 163 Q N -0.151 119.668 119.800 0.030 0.000 2.030 163 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 163 Q C 2.146 178.185 176.000 0.064 0.000 0.986 163 Q CA 2.587 58.422 55.803 0.054 0.000 0.843 163 Q CB -0.315 28.407 28.738 -0.028 0.000 0.904 163 Q HN 0.605 nan 8.270 nan 0.000 0.420 164 T N -2.382 112.201 114.554 0.049 0.000 2.881 164 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 164 T C 1.877 176.633 174.700 0.094 0.000 1.068 164 T CA 1.608 63.786 62.100 0.130 0.000 1.131 164 T CB -0.402 68.554 68.868 0.146 0.000 0.871 164 T HN 0.108 nan 8.240 nan 0.000 0.479 165 T N 1.632 116.218 114.554 0.054 0.000 2.851 165 T HA -0.034 4.316 4.350 -0.000 0.000 0.262 165 T C 1.694 176.404 174.700 0.017 0.000 1.043 165 T CA 1.124 63.246 62.100 0.037 0.000 1.140 165 T CB -0.434 68.446 68.868 0.021 0.000 0.872 165 T HN 0.401 nan 8.240 nan 0.000 0.446 166 D N 0.516 120.941 120.400 0.041 0.000 2.097 166 D HA -0.056 4.584 4.640 -0.000 0.000 0.195 166 D C 1.414 177.681 176.300 -0.055 0.000 0.989 166 D CA 1.108 55.120 54.000 0.019 0.000 0.827 166 D CB -0.342 40.499 40.800 0.067 0.000 0.966 166 D HN 0.400 nan 8.370 nan 0.000 0.456 167 Y N 0.292 120.414 120.300 -0.297 0.000 2.632 167 Y HA 0.128 4.678 4.550 -0.000 0.000 0.301 167 Y C 2.000 177.471 175.900 -0.716 0.000 1.172 167 Y CA 0.693 58.448 58.100 -0.574 0.000 1.328 167 Y CB -0.214 37.700 38.460 -0.910 0.000 1.016 167 Y HN 0.106 nan 8.280 nan 0.000 0.529 168 G N -1.231 107.412 108.800 -0.262 0.000 2.212 168 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.266 168 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.266 168 G C 0.985 175.859 174.900 -0.043 0.000 0.978 168 G CA 0.592 45.599 45.100 -0.155 0.000 0.632 168 G HN 0.340 nan 8.290 nan 0.000 0.537 169 F N 1.419 121.423 119.950 0.090 0.000 2.161 169 F HA 0.307 4.834 4.527 -0.000 0.000 0.300 169 F C 2.300 178.124 175.800 0.040 0.000 1.089 169 F CA 1.712 59.744 58.000 0.054 0.000 1.282 169 F CB -1.120 37.901 39.000 0.034 0.000 1.010 169 F HN 1.268 nan 8.300 nan 0.000 0.485 170 G N -0.149 108.778 108.800 0.212 0.000 2.855 170 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.352 170 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.352 170 G C -0.961 174.021 174.900 0.137 0.000 1.415 170 G CA -0.711 44.477 45.100 0.146 0.000 0.871 170 G HN 0.384 nan 8.290 nan 0.000 0.543 171 Q N -0.747 119.126 119.800 0.123 0.000 2.365 171 Q HA 0.699 5.039 4.340 -0.000 0.000 0.269 171 Q C 1.089 177.148 176.000 0.100 0.000 1.061 171 Q CA -0.180 55.685 55.803 0.104 0.000 0.816 171 Q CB 2.001 30.826 28.738 0.145 0.000 1.325 171 Q HN 0.942 nan 8.270 nan 0.000 0.446 172 S N 0.116 115.855 115.700 0.065 0.000 2.327 172 S HA 0.172 4.642 4.470 -0.000 0.000 0.213 172 S C 0.392 175.076 174.600 0.140 0.000 1.032 172 S CA 0.570 58.824 58.200 0.088 0.000 0.960 172 S CB 0.170 63.408 63.200 0.063 0.000 0.900 172 S HN 0.551 nan 8.310 nan 0.000 0.469 173 T N 0.343 115.009 114.554 0.185 0.000 2.982 173 T HA 0.472 4.822 4.350 -0.000 0.000 0.321 173 T C -1.582 173.287 174.700 0.281 0.000 1.229 173 T CA -0.600 61.639 62.100 0.233 0.000 1.044 173 T CB 1.600 70.632 68.868 0.274 0.000 1.184 173 T HN 0.372 nan 8.240 nan 0.000 0.477 174 C N 3.233 122.663 119.300 0.217 0.000 2.264 174 C HA 0.737 5.197 4.460 -0.000 0.000 0.324 174 C C 0.026 175.120 174.990 0.173 0.000 1.267 174 C CA -0.520 58.632 59.018 0.223 0.000 1.618 174 C CB -0.248 27.631 27.740 0.232 0.000 2.278 174 C HN 0.712 nan 8.230 nan 0.000 0.499 175 V N 3.751 123.778 119.914 0.188 0.000 2.409 175 V HA 0.649 4.769 4.120 -0.000 0.000 0.291 175 V C 0.622 176.752 176.094 0.061 0.000 1.020 175 V CA -0.194 62.158 62.300 0.087 0.000 0.848 175 V CB 1.584 33.424 31.823 0.027 0.000 0.990 175 V HN 1.014 nan 8.190 nan 0.000 0.430 176 G N 4.021 112.831 108.800 0.017 0.000 2.377 176 G HA2 0.493 4.453 3.960 -0.000 0.000 0.316 176 G HA3 0.493 4.453 3.960 -0.000 0.000 0.316 176 G C 0.698 175.556 174.900 -0.071 0.000 1.115 176 G CA -0.486 44.605 45.100 -0.014 0.000 0.952 176 G HN 0.946 nan 8.290 nan 0.000 0.441 177 I N 1.211 121.707 120.570 -0.123 0.000 3.444 177 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 177 I C 0.982 176.999 176.117 -0.166 0.000 1.302 177 I CA 0.351 61.542 61.300 -0.182 0.000 1.368 177 I CB -0.590 37.222 38.000 -0.312 0.000 1.048 177 I HN 0.671 nan 8.210 nan 0.000 0.487 178 G N 0.792 109.514 108.800 -0.130 0.000 2.699 178 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 178 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 178 G C 0.207 175.042 174.900 -0.107 0.000 1.301 178 G CA -0.503 44.532 45.100 -0.108 0.000 0.816 178 G HN 0.515 nan 8.290 nan 0.000 0.595 179 G N -0.237 108.515 108.800 -0.079 0.000 3.434 179 G HA2 0.451 4.411 3.960 -0.000 0.000 0.258 179 G HA3 0.451 4.411 3.960 -0.000 0.000 0.258 179 G C 0.067 174.931 174.900 -0.061 0.000 1.128 179 G CA 0.634 45.695 45.100 -0.066 0.000 0.792 179 G HN 0.674 nan 8.290 nan 0.000 0.539 180 D N 0.314 120.673 120.400 -0.069 0.000 2.348 180 D HA 0.298 4.938 4.640 -0.000 0.000 0.249 180 D C -1.267 174.995 176.300 -0.063 0.000 1.110 180 D CA -1.904 52.059 54.000 -0.060 0.000 0.967 180 D CB 1.763 42.527 40.800 -0.060 0.000 1.139 180 D HN -0.140 nan 8.370 nan 0.000 0.466 181 P HA 0.027 nan 4.420 nan 0.000 0.217 181 P C 0.068 177.336 177.300 -0.053 0.000 1.150 181 P CA 1.033 64.105 63.100 -0.046 0.000 0.832 181 P CB 0.403 32.081 31.700 -0.037 0.000 0.787 182 I N 0.297 120.833 120.570 -0.057 0.000 2.595 182 I HA 0.264 4.434 4.170 -0.000 0.000 0.275 182 I C -2.420 173.654 176.117 -0.072 0.000 1.092 182 I CA -2.349 58.915 61.300 -0.060 0.000 1.145 182 I CB 1.876 39.847 38.000 -0.049 0.000 1.276 182 I HN -0.131 nan 8.210 nan 0.000 0.497 183 P HA 0.169 nan 4.420 nan 0.000 0.276 183 P C 0.851 178.092 177.300 -0.099 0.000 1.261 183 P CA -0.167 62.870 63.100 -0.106 0.000 0.800 183 P CB 1.518 33.131 31.700 -0.145 0.000 1.066 184 G N 0.494 109.234 108.800 -0.099 0.000 2.402 184 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.216 184 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.216 184 G C 0.302 175.140 174.900 -0.102 0.000 1.162 184 G CA 0.499 45.545 45.100 -0.090 0.000 0.777 184 G HN 0.562 nan 8.290 nan 0.000 0.539 185 S N -0.117 115.508 115.700 -0.125 0.000 2.548 185 S HA 0.525 4.995 4.470 -0.000 0.000 0.286 185 S C -0.629 173.861 174.600 -0.183 0.000 1.098 185 S CA -0.858 57.257 58.200 -0.140 0.000 0.930 185 S CB 2.067 65.183 63.200 -0.140 0.000 1.070 185 S HN 0.609 nan 8.310 nan 0.000 0.480 186 N N -0.009 118.581 118.700 -0.183 0.000 2.741 186 N HA 0.533 5.273 4.740 -0.000 0.000 0.310 186 N C 0.285 175.668 175.510 -0.211 0.000 1.295 186 N CA -0.944 51.962 53.050 -0.241 0.000 0.893 186 N CB -0.213 38.183 38.487 -0.152 0.000 1.247 186 N HN 0.299 nan 8.380 nan 0.000 0.596 187 F N 0.042 119.942 119.950 -0.084 0.000 2.063 187 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 187 F C 2.064 177.788 175.800 -0.127 0.000 1.109 187 F CA 1.317 59.273 58.000 -0.072 0.000 1.212 187 F CB -0.717 38.258 39.000 -0.042 0.000 0.973 187 F HN 0.399 nan 8.300 nan 0.000 0.480 188 I N -0.269 120.299 120.570 -0.003 0.000 2.194 188 I HA -0.332 3.838 4.170 -0.000 0.000 0.246 188 I C 2.121 178.042 176.117 -0.327 0.000 1.093 188 I CA 1.482 62.585 61.300 -0.327 0.000 1.355 188 I CB -0.595 37.119 38.000 -0.477 0.000 1.046 188 I HN 0.158 nan 8.210 nan 0.000 0.413 189 D N 1.036 121.310 120.400 -0.210 0.000 2.092 189 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 189 D C 2.222 178.415 176.300 -0.177 0.000 0.994 189 D CA 1.429 55.318 54.000 -0.185 0.000 0.828 189 D CB -0.120 40.587 40.800 -0.155 0.000 0.963 189 D HN 0.245 nan 8.370 nan 0.000 0.450 190 I N 0.964 121.433 120.570 -0.168 0.000 2.315 190 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 190 I C 2.684 178.656 176.117 -0.241 0.000 1.117 190 I CA 0.551 61.697 61.300 -0.256 0.000 1.404 190 I CB -1.120 36.749 38.000 -0.217 0.000 1.071 190 I HN 0.043 nan 8.210 nan 0.000 0.419 191 L N 0.536 121.748 121.223 -0.018 0.000 1.989 191 L HA -0.258 4.082 4.340 -0.000 0.000 0.211 191 L C 2.642 179.611 176.870 0.166 0.000 1.071 191 L CA 1.759 56.698 54.840 0.165 0.000 0.749 191 L CB -0.585 41.609 42.059 0.224 0.000 0.890 191 L HN 0.315 nan 8.230 nan 0.000 0.431 192 E N 0.088 120.341 120.200 0.089 0.000 2.130 192 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 192 E C 2.275 178.913 176.600 0.063 0.000 0.998 192 E CA 1.480 57.966 56.400 0.143 0.000 0.806 192 E CB -0.039 29.698 29.700 0.062 0.000 0.738 192 E HN 0.454 nan 8.360 nan 0.000 0.459 193 M N -0.491 119.075 119.600 -0.057 0.000 2.175 193 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 193 M C 1.857 178.154 176.300 -0.004 0.000 1.063 193 M CA 1.143 56.382 55.300 -0.100 0.000 1.119 193 M CB -0.200 32.247 32.600 -0.254 0.000 1.377 193 M HN 0.107 nan 8.290 nan 0.000 0.415 194 F N 0.704 120.686 119.950 0.055 0.000 2.234 194 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 194 F C 2.476 178.308 175.800 0.053 0.000 1.087 194 F CA 1.351 59.383 58.000 0.053 0.000 1.340 194 F CB -0.881 38.154 39.000 0.058 0.000 1.031 194 F HN 0.160 nan 8.300 nan 0.000 0.500 195 E N 0.869 121.221 120.200 0.253 0.000 2.051 195 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 195 E C 1.920 178.593 176.600 0.122 0.000 0.991 195 E CA 1.477 57.977 56.400 0.167 0.000 0.799 195 E CB -0.090 29.704 29.700 0.157 0.000 0.748 195 E HN 0.041 nan 8.360 nan 0.000 0.449 196 K N 0.706 121.171 120.400 0.107 0.000 2.439 196 K HA -0.047 4.273 4.320 -0.000 0.000 0.197 196 K C 0.063 176.712 176.600 0.081 0.000 1.041 196 K CA 0.530 56.862 56.287 0.076 0.000 0.970 196 K CB -0.397 32.135 32.500 0.053 0.000 0.773 196 K HN 0.158 nan 8.250 nan 0.000 0.479 197 D N 2.730 123.201 120.400 0.118 0.000 2.352 197 D HA 0.038 4.678 4.640 -0.000 0.000 0.245 197 D C -1.309 175.049 176.300 0.097 0.000 1.224 197 D CA -2.177 51.896 54.000 0.122 0.000 0.879 197 D CB 1.260 42.179 40.800 0.198 0.000 1.057 197 D HN -0.100 nan 8.370 nan 0.000 0.491 198 P HA -0.225 nan 4.420 nan 0.000 0.216 198 P C 1.236 178.564 177.300 0.047 0.000 1.150 198 P CA 0.983 64.114 63.100 0.050 0.000 0.837 198 P CB 0.258 31.983 31.700 0.041 0.000 0.786 199 Q N -0.077 119.758 119.800 0.057 0.000 2.364 199 Q HA -0.035 4.305 4.340 -0.000 0.000 0.207 199 Q C -0.061 175.962 176.000 0.038 0.000 0.970 199 Q CA 0.813 56.647 55.803 0.051 0.000 0.888 199 Q CB -0.250 28.526 28.738 0.064 0.000 0.951 199 Q HN 0.146 nan 8.270 nan 0.000 0.469 200 T N 0.985 115.563 114.554 0.041 0.000 2.733 200 T HA 0.160 4.510 4.350 -0.000 0.000 0.294 200 T C 0.015 174.694 174.700 -0.035 0.000 0.956 200 T CA -0.326 61.763 62.100 -0.019 0.000 0.987 200 T CB 1.260 70.111 68.868 -0.028 0.000 0.920 200 T HN 0.228 nan 8.240 nan 0.000 0.470 201 E N 1.576 121.736 120.200 -0.065 0.000 2.364 201 E HA 0.352 4.702 4.350 -0.000 0.000 0.196 201 E C 0.670 177.207 176.600 -0.105 0.000 0.990 201 E CA -0.131 56.228 56.400 -0.068 0.000 0.886 201 E CB 0.573 30.234 29.700 -0.065 0.000 0.866 201 E HN 0.654 nan 8.360 nan 0.000 0.493 202 A N 0.881 123.610 122.820 -0.151 0.000 2.594 202 A HA 0.709 5.029 4.320 -0.000 0.000 0.291 202 A C -1.401 176.053 177.584 -0.217 0.000 1.105 202 A CA -0.647 51.289 52.037 -0.169 0.000 0.694 202 A CB 1.326 20.199 19.000 -0.213 0.000 1.291 202 A HN 0.059 nan 8.150 nan 0.000 0.410 203 I N 0.685 121.150 120.570 -0.174 0.000 2.533 203 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 203 I C -1.042 175.013 176.117 -0.103 0.000 1.056 203 I CA -0.963 60.222 61.300 -0.192 0.000 1.057 203 I CB 2.209 40.151 38.000 -0.097 0.000 1.240 203 I HN 0.307 nan 8.210 nan 0.000 0.423 204 V N 6.596 126.459 119.914 -0.086 0.000 2.370 204 V HA 0.409 4.529 4.120 -0.000 0.000 0.283 204 V C -0.105 176.012 176.094 0.038 0.000 1.023 204 V CA -0.429 61.860 62.300 -0.019 0.000 0.857 204 V CB 1.658 33.475 31.823 -0.009 0.000 0.985 204 V HN 0.680 nan 8.190 nan 0.000 0.443 205 M N 6.741 126.356 119.600 0.025 0.000 2.114 205 M HA 0.592 5.072 4.480 -0.000 0.000 0.332 205 M C -1.391 174.916 176.300 0.011 0.000 1.014 205 M CA -0.364 54.941 55.300 0.009 0.000 0.956 205 M CB 0.909 33.427 32.600 -0.136 0.000 1.551 205 M HN 0.521 nan 8.290 nan 0.000 0.427 206 I N 4.794 125.431 120.570 0.112 0.000 2.355 206 I HA 0.545 4.715 4.170 -0.000 0.000 0.288 206 I C 0.364 176.572 176.117 0.153 0.000 0.999 206 I CA -0.493 60.884 61.300 0.127 0.000 1.163 206 I CB 1.557 39.658 38.000 0.168 0.000 1.316 206 I HN 0.800 nan 8.210 nan 0.000 0.454 207 G N 5.082 113.883 108.800 0.002 0.000 3.175 207 G HA2 0.850 4.810 3.960 -0.000 0.000 0.255 207 G HA3 0.850 4.810 3.960 -0.000 0.000 0.255 207 G C -1.154 173.699 174.900 -0.077 0.000 1.352 207 G CA -0.306 44.824 45.100 0.049 0.000 1.037 207 G HN 0.637 nan 8.290 nan 0.000 0.556 208 E N -1.910 118.252 120.200 -0.064 0.000 2.442 208 E HA 0.371 4.721 4.350 -0.000 0.000 0.278 208 E C -0.308 176.246 176.600 -0.077 0.000 1.082 208 E CA -0.993 55.350 56.400 -0.096 0.000 0.861 208 E CB 0.999 30.675 29.700 -0.041 0.000 1.462 208 E HN 0.756 nan 8.360 nan 0.000 0.458 209 I N -1.094 119.436 120.570 -0.066 0.000 3.112 209 I HA 0.518 4.688 4.170 -0.000 0.000 0.284 209 I C 0.635 176.736 176.117 -0.027 0.000 1.227 209 I CA 0.681 61.953 61.300 -0.047 0.000 1.369 209 I CB -0.187 37.794 38.000 -0.031 0.000 1.376 209 I HN 0.855 nan 8.210 nan 0.000 0.608 210 G N 2.116 110.903 108.800 -0.021 0.000 3.055 210 G HA2 0.436 4.396 3.960 -0.000 0.000 0.686 210 G HA3 0.436 4.396 3.960 -0.000 0.000 0.686 210 G C 0.031 174.927 174.900 -0.007 0.000 1.087 210 G CA -0.333 44.759 45.100 -0.014 0.000 0.779 210 G HN 2.479 nan 8.290 nan 0.000 0.599 211 G N 0.804 109.600 108.800 -0.006 0.000 2.598 211 G HA2 0.329 4.289 3.960 -0.000 0.000 0.244 211 G HA3 0.329 4.289 3.960 -0.000 0.000 0.244 211 G C 0.831 175.735 174.900 0.007 0.000 1.302 211 G CA 1.079 46.179 45.100 -0.000 0.000 0.903 211 G HN 2.607 nan 8.290 nan 0.000 0.575 212 S N -2.020 113.691 115.700 0.018 0.000 3.093 212 S HA 0.645 5.115 4.470 -0.000 0.000 0.251 212 S C 1.513 176.144 174.600 0.050 0.000 0.905 212 S CA 0.995 59.208 58.200 0.023 0.000 1.124 212 S CB 0.641 63.849 63.200 0.014 0.000 1.124 212 S HN 2.167 nan 8.310 nan 0.000 0.574 213 A N 2.144 125.019 122.820 0.092 0.000 1.933 213 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 213 A C 1.991 179.710 177.584 0.225 0.000 1.175 213 A CA 1.748 53.893 52.037 0.180 0.000 0.628 213 A CB -0.540 18.595 19.000 0.224 0.000 0.814 213 A HN 0.499 nan 8.150 nan 0.000 0.444 214 E N 0.063 120.338 120.200 0.125 0.000 2.047 214 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 214 E C 1.947 178.503 176.600 -0.074 0.000 0.987 214 E CA 1.545 57.884 56.400 -0.102 0.000 0.799 214 E CB -0.262 29.334 29.700 -0.172 0.000 0.752 214 E HN 0.693 nan 8.360 nan 0.000 0.449 215 E N 0.730 120.913 120.200 -0.027 0.000 2.085 215 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 215 E C 1.862 178.471 176.600 0.015 0.000 0.994 215 E CA 1.286 57.678 56.400 -0.013 0.000 0.801 215 E CB -0.059 29.639 29.700 -0.003 0.000 0.743 215 E HN 0.314 nan 8.360 nan 0.000 0.453 216 E N -0.026 120.196 120.200 0.037 0.000 2.150 216 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 216 E C 1.964 178.619 176.600 0.093 0.000 0.985 216 E CA 0.814 57.252 56.400 0.062 0.000 0.814 216 E CB -0.068 29.667 29.700 0.058 0.000 0.752 216 E HN 0.283 nan 8.360 nan 0.000 0.466 217 A N 1.375 124.239 122.820 0.073 0.000 1.929 217 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 217 A C 2.345 179.991 177.584 0.104 0.000 1.176 217 A CA 1.304 53.399 52.037 0.096 0.000 0.628 217 A CB -0.516 18.480 19.000 -0.006 0.000 0.816 217 A HN 0.281 nan 8.150 nan 0.000 0.444 218 A N 0.364 123.199 122.820 0.026 0.000 1.849 218 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 218 A C 2.567 180.179 177.584 0.046 0.000 1.202 218 A CA 2.674 54.719 52.037 0.014 0.000 0.629 218 A CB -1.359 17.634 19.000 -0.012 0.000 0.834 218 A HN 1.193 nan 8.150 nan 0.000 0.447 219 A N -1.765 121.090 122.820 0.057 0.000 1.917 219 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 219 A C 2.199 179.834 177.584 0.084 0.000 1.182 219 A CA 2.016 54.087 52.037 0.055 0.000 0.633 219 A CB -0.936 18.103 19.000 0.065 0.000 0.819 219 A HN 0.867 nan 8.150 nan 0.000 0.448 220 Y N 0.291 120.618 120.300 0.045 0.000 2.200 220 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 220 Y C 2.005 177.953 175.900 0.081 0.000 1.137 220 Y CA 1.699 59.860 58.100 0.102 0.000 1.163 220 Y CB -0.201 38.325 38.460 0.111 0.000 0.988 220 Y HN 0.281 nan 8.280 nan 0.000 0.518 221 I N 0.529 121.175 120.570 0.125 0.000 2.179 221 I HA -0.338 3.832 4.170 -0.000 0.000 0.242 221 I C 2.590 178.656 176.117 -0.084 0.000 1.088 221 I CA 1.882 63.201 61.300 0.032 0.000 1.357 221 I CB -0.521 37.517 38.000 0.063 0.000 1.051 221 I HN 0.179 nan 8.210 nan 0.000 0.409 222 K N 1.075 121.432 120.400 -0.072 0.000 2.044 222 K HA -0.294 4.026 4.320 -0.000 0.000 0.210 222 K C 2.083 178.573 176.600 -0.183 0.000 1.049 222 K CA 2.174 58.403 56.287 -0.097 0.000 0.927 222 K CB -0.055 32.403 32.500 -0.069 0.000 0.713 222 K HN 0.111 nan 8.250 nan 0.000 0.443 223 E N -0.469 119.565 120.200 -0.277 0.000 2.112 223 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 223 E C 0.947 177.052 176.600 -0.825 0.000 0.979 223 E CA 1.303 57.388 56.400 -0.525 0.000 0.814 223 E CB 0.269 29.632 29.700 -0.562 0.000 0.762 223 E HN 0.460 nan 8.360 nan 0.000 0.460 224 H N -1.764 117.043 119.070 -0.438 0.000 3.230 224 H HA 0.307 4.863 4.556 -0.000 0.000 0.259 224 H C -0.720 174.436 175.328 -0.287 0.000 1.195 224 H CA -0.040 55.748 56.048 -0.433 0.000 1.112 224 H CB 0.879 30.215 29.762 -0.709 0.000 1.638 224 H HN -0.096 nan 8.280 nan 0.000 0.624 225 V N 2.835 122.669 119.914 -0.134 0.000 2.357 225 V HA 0.093 4.213 4.120 -0.000 0.000 0.284 225 V C 1.402 177.484 176.094 -0.019 0.000 1.018 225 V CA 0.017 62.310 62.300 -0.012 0.000 0.841 225 V CB 1.713 33.568 31.823 0.055 0.000 0.991 225 V HN 0.423 nan 8.190 nan 0.000 0.437 226 T N 1.445 115.999 114.554 -0.000 0.000 3.040 226 T HA 0.188 4.538 4.350 -0.000 0.000 0.252 226 T C 0.726 175.423 174.700 -0.005 0.000 1.064 226 T CA 0.069 62.163 62.100 -0.010 0.000 1.110 226 T CB 0.109 68.974 68.868 -0.005 0.000 0.921 226 T HN 0.493 nan 8.240 nan 0.000 0.480 227 K N 2.894 123.299 120.400 0.008 0.000 2.219 227 K HA 0.316 4.636 4.320 -0.000 0.000 0.258 227 K C -2.470 174.120 176.600 -0.017 0.000 1.008 227 K CA -1.799 54.484 56.287 -0.005 0.000 0.928 227 K CB 0.032 32.533 32.500 0.002 0.000 0.983 227 K HN 0.235 nan 8.250 nan 0.000 0.484 228 P HA 0.065 nan 4.420 nan 0.000 0.276 228 P C -0.847 176.423 177.300 -0.050 0.000 1.230 228 P CA -0.195 62.877 63.100 -0.047 0.000 0.776 228 P CB 0.783 32.443 31.700 -0.066 0.000 0.888 229 V N 4.077 123.969 119.914 -0.035 0.000 2.483 229 V HA 0.196 4.316 4.120 -0.000 0.000 0.297 229 V C 0.172 176.250 176.094 -0.026 0.000 1.027 229 V CA -0.756 61.525 62.300 -0.030 0.000 0.855 229 V CB 2.214 34.032 31.823 -0.008 0.000 0.995 229 V HN 0.274 nan 8.190 nan 0.000 0.424 230 V N 3.987 123.883 119.914 -0.030 0.000 2.370 230 V HA 0.781 4.901 4.120 -0.000 0.000 0.279 230 V C 0.743 176.846 176.094 0.015 0.000 1.029 230 V CA -0.148 62.148 62.300 -0.007 0.000 0.870 230 V CB 1.534 33.344 31.823 -0.021 0.000 0.984 230 V HN 0.950 nan 8.190 nan 0.000 0.451 231 G N 3.214 112.039 108.800 0.041 0.000 2.452 231 G HA2 0.600 4.560 3.960 -0.000 0.000 0.324 231 G HA3 0.600 4.560 3.960 -0.000 0.000 0.324 231 G C -1.926 173.052 174.900 0.130 0.000 1.214 231 G CA -0.468 44.649 45.100 0.028 0.000 0.947 231 G HN 0.550 nan 8.290 nan 0.000 0.478 232 Y N 2.392 122.660 120.300 -0.052 0.000 2.442 232 Y HA 0.667 5.217 4.550 -0.000 0.000 0.344 232 Y C -1.158 174.617 175.900 -0.210 0.000 0.976 232 Y CA -1.719 56.368 58.100 -0.022 0.000 1.040 232 Y CB 1.631 40.112 38.460 0.036 0.000 1.228 232 Y HN 0.333 nan 8.280 nan 0.000 0.451 233 I N 5.534 125.267 120.570 -1.394 0.000 2.436 233 I HA 0.594 4.764 4.170 -0.000 0.000 0.289 233 I C -0.301 175.160 176.117 -1.092 0.000 1.010 233 I CA -0.839 59.745 61.300 -1.194 0.000 1.098 233 I CB 1.116 38.294 38.000 -1.370 0.000 1.266 233 I HN 0.807 nan 8.210 nan 0.000 0.434 234 A N 3.675 126.134 122.820 -0.601 0.000 2.312 234 A HA 0.781 5.101 4.320 -0.000 0.000 0.326 234 A C 0.675 178.192 177.584 -0.112 0.000 1.172 234 A CA 0.228 52.123 52.037 -0.237 0.000 0.821 234 A CB 1.152 20.152 19.000 -0.000 0.000 1.166 234 A HN 1.299 nan 8.150 nan 0.000 0.493 235 G N 0.593 109.383 108.800 -0.017 0.000 2.147 235 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.128 235 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.128 235 G C 0.540 175.452 174.900 0.021 0.000 1.026 235 G CA 0.159 45.258 45.100 -0.002 0.000 0.693 235 G HN 1.032 nan 8.290 nan 0.000 0.499 236 V N 1.235 121.184 119.914 0.058 0.000 2.343 236 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 236 V C 2.874 178.999 176.094 0.051 0.000 1.051 236 V CA 2.982 65.328 62.300 0.078 0.000 1.036 236 V CB -0.609 31.284 31.823 0.116 0.000 0.654 236 V HN 0.892 nan 8.190 nan 0.000 0.451 237 T N -1.719 112.865 114.554 0.049 0.000 3.169 237 T HA 0.419 4.769 4.350 -0.000 0.000 0.250 237 T C 0.564 175.281 174.700 0.027 0.000 1.111 237 T CA 0.503 62.625 62.100 0.037 0.000 1.010 237 T CB -0.228 68.664 68.868 0.039 0.000 0.984 237 T HN 0.420 nan 8.240 nan 0.000 0.537 238 A N 3.113 125.948 122.820 0.024 0.000 2.340 238 A HA 0.652 4.972 4.320 -0.000 0.000 0.268 238 A C -1.946 175.645 177.584 0.012 0.000 1.100 238 A CA -1.593 50.454 52.037 0.016 0.000 0.803 238 A CB 0.175 19.182 19.000 0.011 0.000 1.043 238 A HN 0.398 nan 8.150 nan 0.000 0.488 239 P HA 0.326 nan 4.420 nan 0.000 0.281 239 P C -0.961 176.342 177.300 0.004 0.000 1.249 239 P CA -0.462 62.642 63.100 0.007 0.000 0.810 239 P CB 0.906 32.610 31.700 0.007 0.000 1.008 240 K N 0.329 120.731 120.400 0.004 0.000 2.237 240 K HA 0.398 4.718 4.320 -0.000 0.000 0.270 240 K C 1.199 177.799 176.600 0.000 0.000 1.015 240 K CA 0.346 56.634 56.287 0.001 0.000 0.949 240 K CB -0.102 32.399 32.500 0.002 0.000 0.976 240 K HN 0.789 nan 8.250 nan 0.000 0.472 241 G N 0.980 109.779 108.800 -0.002 0.000 2.184 241 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.264 241 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.264 241 G C -0.013 174.885 174.900 -0.003 0.000 0.975 241 G CA 0.175 45.273 45.100 -0.003 0.000 0.642 241 G HN 0.401 nan 8.290 nan 0.000 0.536 242 K N 0.289 120.688 120.400 -0.002 0.000 2.164 242 K HA 0.468 4.788 4.320 -0.000 0.000 0.258 242 K C 0.277 176.875 176.600 -0.003 0.000 0.951 242 K CA -0.940 55.346 56.287 -0.002 0.000 0.844 242 K CB 1.377 33.877 32.500 0.000 0.000 1.099 242 K HN 0.325 nan 8.250 nan 0.000 0.435 243 R N 3.598 124.095 120.500 -0.004 0.000 2.298 243 R HA 0.169 4.509 4.340 -0.000 0.000 0.310 243 R C -0.284 176.013 176.300 -0.004 0.000 1.068 243 R CA -0.226 55.870 56.100 -0.006 0.000 0.957 243 R CB 0.438 30.733 30.300 -0.008 0.000 1.003 243 R HN 0.351 nan 8.270 nan 0.000 0.454 244 M N 4.560 124.158 119.600 -0.004 0.000 2.901 244 M HA 0.246 4.726 4.480 -0.000 0.000 0.294 244 M C 0.421 176.719 176.300 -0.002 0.000 1.255 244 M CA -0.174 55.125 55.300 -0.001 0.000 1.274 244 M CB -0.119 32.481 32.600 0.001 0.000 1.173 244 M HN 0.939 nan 8.290 nan 0.000 0.525 248 G N 0.206 108.989 108.800 -0.030 0.000 2.838 248 G HA2 0.404 4.364 3.960 -0.000 0.000 0.210 248 G HA3 0.404 4.364 3.960 -0.000 0.000 0.210 248 G C 0.836 175.722 174.900 -0.023 0.000 1.153 248 G CA 1.043 46.125 45.100 -0.030 0.000 0.778 248 G HN 1.268 nan 8.290 nan 0.000 0.539 249 A N 0.794 123.602 122.820 -0.020 0.000 3.048 249 A HA 0.608 4.928 4.320 -0.000 0.000 0.264 249 A C -0.275 177.301 177.584 -0.013 0.000 1.796 249 A CA -0.100 51.928 52.037 -0.016 0.000 1.445 249 A CB -0.715 18.277 19.000 -0.014 0.000 1.074 249 A HN 0.426 nan 8.150 nan 0.000 0.621 250 I N 0.972 121.534 120.570 -0.014 0.000 2.610 250 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 250 I C -1.172 174.939 176.117 -0.010 0.000 1.163 250 I CA -1.094 60.199 61.300 -0.011 0.000 1.044 250 I CB 1.638 39.632 38.000 -0.011 0.000 1.251 250 I HN 0.259 nan 8.210 nan 0.000 0.424 251 I N 7.791 128.356 120.570 -0.008 0.000 2.329 251 I HA 0.314 4.484 4.170 -0.000 0.000 0.295 251 I C 0.592 176.705 176.117 -0.006 0.000 1.109 251 I CA 0.109 61.405 61.300 -0.007 0.000 1.297 251 I CB 0.691 38.688 38.000 -0.005 0.000 1.433 251 I HN 0.594 nan 8.210 nan 0.000 0.509 252 A N 4.529 127.345 122.820 -0.007 0.000 2.312 252 A HA 0.652 4.972 4.320 -0.000 0.000 0.326 252 A C 1.120 178.701 177.584 -0.005 0.000 1.172 252 A CA 0.093 52.126 52.037 -0.006 0.000 0.821 252 A CB 0.942 19.938 19.000 -0.007 0.000 1.166 252 A HN 1.020 nan 8.150 nan 0.000 0.493 253 G N 0.530 109.327 108.800 -0.004 0.000 2.187 253 G HA2 0.097 4.057 3.960 -0.000 0.000 0.261 253 G HA3 0.097 4.057 3.960 -0.000 0.000 0.261 253 G C 1.646 176.545 174.900 -0.002 0.000 1.000 253 G CA 1.295 46.394 45.100 -0.003 0.000 0.718 253 G HN 2.780 nan 8.290 nan 0.000 0.519 254 G N -1.551 107.249 108.800 -0.002 0.000 2.168 254 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 254 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 254 G C 0.367 175.267 174.900 -0.000 0.000 0.977 254 G CA 1.299 46.399 45.100 -0.000 0.000 0.659 254 G HN 0.997 nan 8.290 nan 0.000 0.533 255 K N -0.188 120.211 120.400 -0.002 0.000 2.164 255 K HA 0.591 4.911 4.320 -0.000 0.000 0.258 255 K C 0.785 177.382 176.600 -0.005 0.000 0.951 255 K CA -0.186 56.100 56.287 -0.002 0.000 0.844 255 K CB 1.776 34.275 32.500 -0.002 0.000 1.099 255 K HN 1.272 nan 8.250 nan 0.000 0.435 256 G N 1.506 110.302 108.800 -0.007 0.000 2.215 256 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.198 256 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.198 256 G C 0.150 175.040 174.900 -0.018 0.000 1.047 256 G CA 0.174 45.267 45.100 -0.013 0.000 0.747 256 G HN 0.716 nan 8.290 nan 0.000 0.495 257 T N -2.882 111.664 114.554 -0.013 0.000 2.816 257 T HA 0.764 5.114 4.350 -0.000 0.000 0.282 257 T C 1.827 176.513 174.700 -0.023 0.000 0.993 257 T CA 0.437 62.531 62.100 -0.010 0.000 0.994 257 T CB 1.738 70.610 68.868 0.006 0.000 1.025 257 T HN 1.427 nan 8.240 nan 0.000 0.529 258 A N 0.983 123.793 122.820 -0.016 0.000 1.858 258 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 258 A C 2.088 179.710 177.584 0.063 0.000 1.190 258 A CA 1.699 53.713 52.037 -0.037 0.000 0.617 258 A CB -1.117 17.891 19.000 0.013 0.000 0.827 258 A HN 0.925 nan 8.150 nan 0.000 0.443 259 D N -0.700 119.790 120.400 0.149 0.000 2.123 259 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 259 D C 1.860 178.242 176.300 0.136 0.000 0.992 259 D CA 1.489 55.613 54.000 0.208 0.000 0.833 259 D CB -0.418 40.446 40.800 0.107 0.000 0.954 259 D HN 0.687 nan 8.370 nan 0.000 0.455 260 E N 0.661 120.896 120.200 0.059 0.000 2.097 260 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 260 E C 1.863 178.470 176.600 0.011 0.000 1.000 260 E CA 1.239 57.656 56.400 0.029 0.000 0.804 260 E CB 0.170 29.874 29.700 0.008 0.000 0.740 260 E HN 0.210 nan 8.360 nan 0.000 0.454 261 K N -0.633 119.745 120.400 -0.037 0.000 2.103 261 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 261 K C 1.977 178.515 176.600 -0.102 0.000 1.052 261 K CA 0.899 57.119 56.287 -0.110 0.000 0.945 261 K CB -0.154 32.217 32.500 -0.215 0.000 0.722 261 K HN 0.073 nan 8.250 nan 0.000 0.443 262 F N 1.600 121.508 119.950 -0.070 0.000 2.046 262 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 262 F C 2.586 178.359 175.800 -0.044 0.000 1.123 262 F CA 1.507 59.469 58.000 -0.064 0.000 1.199 262 F CB -0.926 38.041 39.000 -0.055 0.000 0.972 262 F HN 0.020 nan 8.300 nan 0.000 0.474 263 A N -0.012 122.918 122.820 0.183 0.000 1.903 263 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 263 A C 2.415 180.029 177.584 0.050 0.000 1.191 263 A CA 2.450 54.540 52.037 0.088 0.000 0.638 263 A CB -1.510 17.526 19.000 0.060 0.000 0.823 263 A HN 0.380 nan 8.150 nan 0.000 0.451 264 A N -0.642 122.195 122.820 0.029 0.000 1.902 264 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 264 A C 2.190 179.773 177.584 -0.000 0.000 1.181 264 A CA 1.574 53.614 52.037 0.005 0.000 0.623 264 A CB -0.594 18.399 19.000 -0.012 0.000 0.818 264 A HN 0.491 nan 8.150 nan 0.000 0.443 265 L N -1.030 120.190 121.223 -0.006 0.000 2.141 265 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 265 L C 2.540 179.420 176.870 0.015 0.000 1.094 265 L CA 1.435 56.268 54.840 -0.013 0.000 0.763 265 L CB -0.400 41.637 42.059 -0.037 0.000 0.908 265 L HN 0.464 nan 8.230 nan 0.000 0.437 266 E N -0.027 120.198 120.200 0.041 0.000 2.072 266 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 266 E C 2.239 178.848 176.600 0.015 0.000 0.982 266 E CA 0.969 57.390 56.400 0.035 0.000 0.803 266 E CB -0.136 29.592 29.700 0.046 0.000 0.755 266 E HN 0.451 nan 8.360 nan 0.000 0.453 267 A N 0.804 123.632 122.820 0.013 0.000 2.178 267 A HA -0.004 4.315 4.320 -0.000 0.000 0.218 267 A C 2.024 179.606 177.584 -0.004 0.000 1.157 267 A CA 1.369 53.408 52.037 0.003 0.000 0.689 267 A CB -0.241 18.761 19.000 0.004 0.000 0.787 267 A HN 0.242 nan 8.150 nan 0.000 0.465 268 A N -1.565 121.253 122.820 -0.004 0.000 2.423 268 A HA 0.472 4.792 4.320 -0.000 0.000 0.246 268 A C 1.410 178.985 177.584 -0.015 0.000 1.278 268 A CA 0.767 52.797 52.037 -0.013 0.000 0.903 268 A CB -0.843 18.151 19.000 -0.011 0.000 0.997 268 A HN 1.795 nan 8.150 nan 0.000 0.510 269 G N -0.393 108.402 108.800 -0.008 0.000 2.298 269 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.287 269 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.287 269 G C -0.142 174.754 174.900 -0.007 0.000 1.075 269 G CA 0.300 45.394 45.100 -0.009 0.000 0.960 269 G HN 0.825 nan 8.290 nan 0.000 0.502 270 V N 0.806 120.721 119.914 0.001 0.000 2.513 270 V HA 0.472 4.592 4.120 -0.000 0.000 0.299 270 V C 0.682 176.787 176.094 0.017 0.000 1.035 270 V CA -1.355 60.946 62.300 0.002 0.000 0.889 270 V CB 1.931 33.751 31.823 -0.005 0.000 0.988 270 V HN 0.273 nan 8.190 nan 0.000 0.440 271 K N 4.249 124.656 120.400 0.012 0.000 2.237 271 K HA 0.169 4.489 4.320 -0.000 0.000 0.283 271 K C 0.241 176.875 176.600 0.056 0.000 1.080 271 K CA 0.075 56.375 56.287 0.022 0.000 0.965 271 K CB 0.291 32.793 32.500 0.004 0.000 1.098 271 K HN 0.966 nan 8.250 nan 0.000 0.434 272 T N -0.375 114.234 114.554 0.091 0.000 2.907 272 T HA 0.489 4.839 4.350 -0.000 0.000 0.284 272 T C 0.159 174.961 174.700 0.171 0.000 1.004 272 T CA -0.846 61.366 62.100 0.187 0.000 1.063 272 T CB 1.669 70.730 68.868 0.322 0.000 0.992 272 T HN 0.050 nan 8.240 nan 0.000 0.483 273 V N 3.144 123.221 119.914 0.271 0.000 2.628 273 V HA 0.486 4.606 4.120 -0.000 0.000 0.306 273 V C 1.058 177.336 176.094 0.306 0.000 1.045 273 V CA -0.966 61.456 62.300 0.204 0.000 0.905 273 V CB 1.891 33.806 31.823 0.153 0.000 0.997 273 V HN 0.933 nan 8.190 nan 0.000 0.436 274 R N 1.314 121.875 120.500 0.101 0.000 2.362 274 R HA 0.240 4.580 4.340 -0.000 0.000 0.227 274 R C 0.313 176.725 176.300 0.188 0.000 0.905 274 R CA 0.160 56.302 56.100 0.071 0.000 1.067 274 R CB 0.871 31.067 30.300 -0.172 0.000 1.078 274 R HN 0.575 nan 8.270 nan 0.000 0.516 275 S N 0.766 116.535 115.700 0.116 0.000 2.779 275 S HA 0.116 4.586 4.470 -0.000 0.000 0.293 275 S C 0.816 175.300 174.600 -0.194 0.000 1.150 275 S CA -0.709 57.495 58.200 0.007 0.000 1.057 275 S CB 0.878 64.075 63.200 -0.005 0.000 1.021 275 S HN 0.270 nan 8.310 nan 0.000 0.485 276 L N 4.160 125.086 121.223 -0.496 0.000 2.351 276 L HA 0.136 4.476 4.340 -0.000 0.000 0.220 276 L C 2.026 178.707 176.870 -0.315 0.000 1.127 276 L CA 2.177 56.561 54.840 -0.760 0.000 0.786 276 L CB -0.870 40.740 42.059 -0.748 0.000 0.914 276 L HN 0.634 nan 8.230 nan 0.000 0.443 277 A N -0.428 122.288 122.820 -0.173 0.000 2.067 277 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 277 A C 1.460 179.010 177.584 -0.057 0.000 1.156 277 A CA 1.170 53.157 52.037 -0.083 0.000 0.683 277 A CB -0.434 18.543 19.000 -0.038 0.000 0.808 277 A HN 0.567 nan 8.150 nan 0.000 0.455 278 D N -0.418 119.940 120.400 -0.069 0.000 2.427 278 D HA 0.206 4.846 4.640 -0.000 0.000 0.224 278 D C 1.283 177.542 176.300 -0.069 0.000 1.157 278 D CA -0.076 53.899 54.000 -0.041 0.000 0.828 278 D CB 0.099 40.892 40.800 -0.012 0.000 0.974 278 D HN 0.470 nan 8.370 nan 0.000 0.498 279 I N 0.931 121.440 120.570 -0.102 0.000 2.202 279 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 279 I C 2.586 178.608 176.117 -0.158 0.000 1.091 279 I CA 1.223 62.465 61.300 -0.097 0.000 1.368 279 I CB -0.286 37.661 38.000 -0.089 0.000 1.058 279 I HN 0.070 nan 8.210 nan 0.000 0.410 280 G N 0.345 108.980 108.800 -0.275 0.000 2.440 280 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 280 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 280 G C 1.575 176.030 174.900 -0.743 0.000 1.154 280 G CA 0.572 45.277 45.100 -0.658 0.000 0.767 280 G HN 0.240 nan 8.290 nan 0.000 0.552 281 E N 0.875 120.837 120.200 -0.397 0.000 2.023 281 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 281 E C 3.027 179.620 176.600 -0.012 0.000 1.003 281 E CA 1.205 57.573 56.400 -0.053 0.000 0.809 281 E CB -0.829 28.910 29.700 0.065 0.000 0.755 281 E HN 0.292 nan 8.360 nan 0.000 0.449 282 A N 1.125 123.925 122.820 -0.034 0.000 1.986 282 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 282 A C 2.455 180.012 177.584 -0.043 0.000 1.171 282 A CA 1.322 53.348 52.037 -0.019 0.000 0.640 282 A CB -0.728 18.264 19.000 -0.013 0.000 0.811 282 A HN 0.224 nan 8.150 nan 0.000 0.451 283 L N -0.830 120.344 121.223 -0.081 0.000 1.994 283 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 283 L C 2.683 179.449 176.870 -0.174 0.000 1.071 283 L CA 1.971 56.711 54.840 -0.167 0.000 0.745 283 L CB -0.452 41.482 42.059 -0.208 0.000 0.892 283 L HN 0.449 nan 8.230 nan 0.000 0.431 284 K N -0.173 120.276 120.400 0.082 0.000 2.113 284 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 284 K C 1.568 178.225 176.600 0.096 0.000 1.047 284 K CA 1.806 58.262 56.287 0.281 0.000 0.928 284 K CB -0.123 32.682 32.500 0.508 0.000 0.716 284 K HN 0.260 nan 8.250 nan 0.000 0.446 285 T N 0.732 115.318 114.554 0.053 0.000 3.320 285 T HA 0.002 4.352 4.350 -0.000 0.000 0.262 285 T C 0.131 174.824 174.700 -0.012 0.000 1.187 285 T CA 0.374 62.490 62.100 0.027 0.000 1.038 285 T CB -0.180 68.700 68.868 0.020 0.000 0.939 285 T HN -0.017 nan 8.240 nan 0.000 0.550 286 V N 0.000 119.883 119.914 -0.052 0.000 2.409 286 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 286 V CA 0.000 62.255 62.300 -0.076 0.000 1.235 286 V CB 0.000 31.770 31.823 -0.089 0.000 1.184 286 V HN 0.000 nan 8.190 nan 0.000 0.556