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 3bwr_1_B DATA FIRST_RESID 43 DATA SEQUENCE SFTEVECFLN PQMGNPDEHQ KGLSKSLAAE KQFTDDSPDK EQLPCYSVAR DATA SEQUENCE IPLPNINEDL TCGNILMWEA VTVKTEVIGV TAMLNLHSGT QKTHENGAGK DATA SEQUENCE PIQGSNFHFF AVGGEPLELQ GVLANYRTKY PAQTVTPKNA TVDSQQMNTD DATA SEQUENCE HKAVLDKDNA YPVECWVPDP SKNENTRYFG TYTGGENVPP VLHITNTATT DATA SEQUENCE VLLDEQGVGP LCKADSLYVS AVDICGLFTN TSGTQQWKGL PRYFKITLRK DATA SEQUENCE RSVKN 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 43 S HA 0.000 nan 4.470 nan 0.000 0.327 43 S C 0.000 174.510 174.600 -0.150 0.000 1.055 43 S CA 0.000 58.130 58.200 -0.117 0.000 1.107 43 S CB 0.000 63.048 63.200 -0.253 0.000 0.593 44 F N 1.745 121.816 119.950 0.201 0.000 2.556 44 F HA 0.884 5.412 4.527 0.001 0.000 0.327 44 F C 0.518 176.450 175.800 0.220 0.000 1.059 44 F CA -0.221 57.914 58.000 0.225 0.000 0.953 44 F CB 2.166 41.234 39.000 0.114 0.000 1.227 44 F HN 0.121 nan 8.300 nan 0.000 0.478 45 T N 0.763 115.506 114.554 0.314 0.000 2.840 45 T HA 0.370 4.722 4.350 0.003 0.000 0.317 45 T C -2.003 172.674 174.700 -0.038 0.000 1.401 45 T CA -0.588 61.523 62.100 0.020 0.000 1.028 45 T CB 1.645 70.303 68.868 -0.351 0.000 1.317 45 T HN 0.693 nan 8.240 nan 0.000 0.495 46 E N 1.543 121.697 120.200 -0.076 0.000 2.246 46 E HA 0.642 4.994 4.350 0.003 0.000 0.266 46 E C -1.092 175.442 176.600 -0.110 0.000 0.880 46 E CA -0.824 55.534 56.400 -0.070 0.000 0.762 46 E CB 1.583 31.266 29.700 -0.028 0.000 1.180 46 E HN 0.576 nan 8.360 nan 0.000 0.416 47 V N 1.164 121.001 119.914 -0.128 0.000 2.769 47 V HA 0.734 4.855 4.120 0.003 0.000 0.312 47 V C -0.736 175.281 176.094 -0.130 0.000 1.061 47 V CA -0.739 61.481 62.300 -0.132 0.000 0.931 47 V CB 1.615 33.332 31.823 -0.176 0.000 1.010 47 V HN 0.796 nan 8.190 nan 0.000 0.433 48 E N 2.222 122.352 120.200 -0.116 0.000 2.369 48 E HA 0.783 5.135 4.350 0.003 0.000 0.270 48 E C -1.520 174.981 176.600 -0.164 0.000 0.909 48 E CA -0.822 55.466 56.400 -0.186 0.000 0.775 48 E CB 2.311 31.982 29.700 -0.048 0.000 1.270 48 E HN 0.939 nan 8.360 nan 0.000 0.445 49 C N 2.329 121.452 119.300 -0.296 0.000 3.006 49 C HA 0.616 5.078 4.460 0.003 0.000 0.359 49 C C -1.923 172.987 174.990 -0.134 0.000 1.103 49 C CA -0.621 58.325 59.018 -0.119 0.000 1.286 49 C CB 0.500 28.181 27.740 -0.098 0.000 1.694 49 C HN 0.745 nan 8.230 nan 0.000 0.511 50 F N 5.002 125.059 119.950 0.178 0.000 2.411 50 F HA 0.616 5.145 4.527 0.003 0.000 0.352 50 F C 0.232 176.133 175.800 0.167 0.000 1.123 50 F CA -0.504 57.624 58.000 0.214 0.000 1.044 50 F CB 1.336 40.444 39.000 0.181 0.000 1.135 50 F HN 0.357 nan 8.300 nan 0.000 0.461 51 L N 4.933 126.383 121.223 0.378 0.000 2.294 51 L HA 0.365 4.707 4.340 0.003 0.000 0.283 51 L C -0.310 176.708 176.870 0.246 0.000 1.015 51 L CA -0.732 54.278 54.840 0.282 0.000 0.831 51 L CB 0.612 42.863 42.059 0.320 0.000 1.217 51 L HN 0.560 nan 8.230 nan 0.000 0.420 52 N N 5.419 124.230 118.700 0.185 0.000 2.441 52 N HA 0.136 4.878 4.740 0.003 0.000 0.251 52 N C -2.270 173.324 175.510 0.139 0.000 1.242 52 N CA -0.768 52.367 53.050 0.141 0.000 0.898 52 N CB 0.470 39.017 38.487 0.100 0.000 1.100 52 N HN 0.334 nan 8.380 nan 0.000 0.443 53 P HA 0.127 nan 4.420 nan 0.000 0.276 53 P C -0.837 176.520 177.300 0.095 0.000 1.244 53 P CA -0.226 62.940 63.100 0.110 0.000 0.801 53 P CB 0.804 32.561 31.700 0.095 0.000 1.006 54 Q N 1.825 121.679 119.800 0.089 0.000 2.965 54 Q HA 0.273 4.614 4.340 0.003 0.000 0.288 54 Q C 0.612 176.654 176.000 0.070 0.000 0.974 54 Q CA -0.473 55.380 55.803 0.083 0.000 0.849 54 Q CB 1.100 29.897 28.738 0.098 0.000 1.280 54 Q HN 0.413 nan 8.270 nan 0.000 0.441 55 M N -1.232 118.414 119.600 0.078 0.000 2.419 55 M HA 0.118 4.599 4.480 0.003 0.000 0.264 55 M C 1.116 177.487 176.300 0.118 0.000 1.082 55 M CA 1.247 56.605 55.300 0.097 0.000 1.119 55 M CB 0.046 32.728 32.600 0.137 0.000 1.398 55 M HN 0.614 nan 8.290 nan 0.000 0.453 56 G N -0.517 108.342 108.800 0.098 0.000 3.709 56 G HA2 -0.182 3.780 3.960 0.003 0.000 0.196 56 G HA3 -0.182 3.780 3.960 0.003 0.000 0.196 56 G C -0.109 174.837 174.900 0.076 0.000 1.177 56 G CA -0.252 44.905 45.100 0.096 0.000 0.906 56 G HN 0.288 nan 8.290 nan 0.000 0.416 57 N N 1.002 119.746 118.700 0.074 0.000 2.610 57 N HA -0.113 4.628 4.740 0.003 0.000 0.271 57 N C -1.283 174.257 175.510 0.050 0.000 1.146 57 N CA 1.159 54.241 53.050 0.054 0.000 0.711 57 N CB -0.494 38.017 38.487 0.041 0.000 0.883 57 N HN 0.471 nan 8.380 nan 0.000 0.548 58 P HA -0.166 nan 4.420 nan 0.000 0.215 58 P C 0.248 177.576 177.300 0.048 0.000 1.153 58 P CA 1.758 64.891 63.100 0.054 0.000 0.853 58 P CB 0.249 31.985 31.700 0.060 0.000 0.788 59 D N -2.798 117.631 120.400 0.048 0.000 2.626 59 D HA 0.062 4.704 4.640 0.003 0.000 0.278 59 D C 0.757 177.058 176.300 0.002 0.000 1.211 59 D CA -0.799 53.225 54.000 0.040 0.000 0.903 59 D CB 0.117 40.970 40.800 0.088 0.000 1.408 59 D HN -0.013 nan 8.370 nan 0.000 0.454 60 E N -1.031 119.121 120.200 -0.081 0.000 2.338 60 E HA -0.220 4.132 4.350 0.003 0.000 0.197 60 E C 0.579 177.034 176.600 -0.242 0.000 1.007 60 E CA 0.894 57.183 56.400 -0.185 0.000 0.849 60 E CB -0.380 29.155 29.700 -0.274 0.000 0.774 60 E HN 0.462 nan 8.360 nan 0.000 0.506 61 H N 0.438 119.508 119.070 -0.001 0.000 2.553 61 H HA 0.168 4.726 4.556 0.003 0.000 0.265 61 H C 0.480 175.797 175.328 -0.020 0.000 0.964 61 H CA 0.492 56.535 56.048 -0.009 0.000 1.156 61 H CB 0.462 30.221 29.762 -0.006 0.000 1.411 61 H HN 0.341 nan 8.280 nan 0.000 0.558 62 Q N 1.164 121.007 119.800 0.072 0.000 2.233 62 Q HA 0.186 4.527 4.340 0.003 0.000 0.340 62 Q C -0.311 175.696 176.000 0.012 0.000 0.899 62 Q CA -0.189 55.632 55.803 0.030 0.000 1.139 62 Q CB 1.059 29.822 28.738 0.043 0.000 1.273 62 Q HN 0.178 nan 8.270 nan 0.000 0.431 63 K N -0.046 120.355 120.400 0.002 0.000 2.350 63 K HA 0.278 4.599 4.320 0.003 0.000 0.279 63 K C 0.938 177.541 176.600 0.004 0.000 1.027 63 K CA 0.687 56.977 56.287 0.006 0.000 0.969 63 K CB 0.782 33.280 32.500 -0.003 0.000 0.954 63 K HN 0.479 nan 8.250 nan 0.000 0.474 64 G N 1.890 110.706 108.800 0.026 0.000 2.195 64 G HA2 -0.239 3.723 3.960 0.003 0.000 0.246 64 G HA3 -0.239 3.723 3.960 0.003 0.000 0.246 64 G C -0.074 174.854 174.900 0.047 0.000 0.984 64 G CA -0.311 44.809 45.100 0.033 0.000 0.633 64 G HN 0.438 nan 8.290 nan 0.000 0.525 65 L N 1.112 122.362 121.223 0.046 0.000 2.319 65 L HA 0.750 5.091 4.340 0.003 0.000 0.267 65 L C 1.032 177.974 176.870 0.119 0.000 1.011 65 L CA -0.490 54.396 54.840 0.077 0.000 0.818 65 L CB 2.015 44.087 42.059 0.022 0.000 1.316 65 L HN 0.350 nan 8.230 nan 0.000 0.432 66 S N 0.212 116.018 115.700 0.178 0.000 2.707 66 S HA 0.374 4.845 4.470 0.003 0.000 0.276 66 S C -0.302 174.377 174.600 0.132 0.000 1.179 66 S CA -0.757 57.558 58.200 0.192 0.000 0.992 66 S CB 1.487 64.891 63.200 0.340 0.000 1.030 66 S HN 0.588 nan 8.310 nan 0.000 0.554 67 K N 0.457 120.927 120.400 0.117 0.000 2.230 67 K HA 0.167 4.489 4.320 0.003 0.000 0.253 67 K C -0.166 176.473 176.600 0.064 0.000 1.008 67 K CA -0.265 56.071 56.287 0.082 0.000 0.910 67 K CB 0.156 32.700 32.500 0.072 0.000 0.994 67 K HN 0.686 nan 8.250 nan 0.000 0.495 68 S N 2.012 117.736 115.700 0.040 0.000 2.573 68 S HA -0.013 4.459 4.470 0.003 0.000 0.297 68 S C 0.085 174.680 174.600 -0.008 0.000 1.280 68 S CA -0.199 58.006 58.200 0.009 0.000 1.061 68 S CB 0.026 63.228 63.200 0.004 0.000 0.812 68 S HN 0.351 nan 8.310 nan 0.000 0.500 69 L N 2.538 123.727 121.223 -0.057 0.000 2.326 69 L HA 0.545 4.886 4.340 0.003 0.000 0.278 69 L C 0.603 177.439 176.870 -0.057 0.000 1.092 69 L CA -0.650 54.149 54.840 -0.067 0.000 0.810 69 L CB 0.750 42.699 42.059 -0.182 0.000 1.153 69 L HN 0.691 nan 8.230 nan 0.000 0.439 70 A N 2.544 125.343 122.820 -0.035 0.000 2.279 70 A HA 0.883 5.205 4.320 0.003 0.000 0.303 70 A C -0.292 177.260 177.584 -0.053 0.000 1.108 70 A CA -0.201 51.810 52.037 -0.043 0.000 0.830 70 A CB 1.290 20.267 19.000 -0.038 0.000 1.106 70 A HN 0.811 nan 8.150 nan 0.000 0.493 71 A N 0.002 122.785 122.820 -0.063 0.000 2.527 71 A HA 0.730 5.051 4.320 0.003 0.000 0.293 71 A C -0.074 177.458 177.584 -0.086 0.000 1.117 71 A CA -0.126 51.869 52.037 -0.070 0.000 0.723 71 A CB 0.441 19.402 19.000 -0.064 0.000 1.313 71 A HN 1.151 nan 8.150 nan 0.000 0.411 72 E N -0.377 119.760 120.200 -0.105 0.000 2.586 72 E HA -0.163 4.189 4.350 0.003 0.000 0.259 72 E C -0.395 176.113 176.600 -0.153 0.000 1.107 72 E CA 0.966 57.291 56.400 -0.125 0.000 0.754 72 E CB -1.273 28.375 29.700 -0.086 0.000 1.335 72 E HN 0.546 nan 8.360 nan 0.000 0.411 73 K N 0.957 121.247 120.400 -0.183 0.000 2.118 73 K HA 0.261 4.582 4.320 0.003 0.000 0.264 73 K C 0.453 176.879 176.600 -0.291 0.000 1.000 73 K CA -0.368 55.806 56.287 -0.189 0.000 0.929 73 K CB 0.802 33.209 32.500 -0.155 0.000 1.021 73 K HN 0.112 nan 8.250 nan 0.000 0.463 74 Q N 1.115 120.782 119.800 -0.222 0.000 2.364 74 Q HA 0.028 4.370 4.340 0.003 0.000 0.267 74 Q C 0.652 176.513 176.000 -0.233 0.000 0.999 74 Q CA 0.082 55.750 55.803 -0.224 0.000 0.886 74 Q CB 0.328 29.008 28.738 -0.098 0.000 1.243 74 Q HN 0.509 nan 8.270 nan 0.000 0.415 75 F N 0.334 120.238 119.950 -0.076 0.000 2.171 75 F HA -0.200 4.329 4.527 0.002 0.000 0.300 75 F C 2.467 178.182 175.800 -0.142 0.000 1.090 75 F CA 1.440 59.376 58.000 -0.108 0.000 1.293 75 F CB -0.071 38.871 39.000 -0.097 0.000 1.013 75 F HN 0.624 nan 8.300 nan 0.000 0.486 76 T N -4.166 110.422 114.554 0.057 0.000 3.129 76 T HA 0.017 4.369 4.350 0.003 0.000 0.251 76 T C 0.343 175.014 174.700 -0.049 0.000 1.117 76 T CA 0.477 62.566 62.100 -0.019 0.000 1.034 76 T CB -0.021 68.844 68.868 -0.006 0.000 0.968 76 T HN 0.033 nan 8.240 nan 0.000 0.526 77 D N 1.132 121.495 120.400 -0.061 0.000 2.945 77 D HA 0.228 4.870 4.640 0.003 0.000 0.340 77 D C -1.670 174.571 176.300 -0.097 0.000 1.240 77 D CA -0.455 53.502 54.000 -0.073 0.000 0.749 77 D CB 0.259 41.025 40.800 -0.057 0.000 1.217 77 D HN 0.196 nan 8.370 nan 0.000 0.514 78 D N -0.195 120.132 120.400 -0.122 0.000 2.460 78 D HA 0.338 4.979 4.640 0.003 0.000 0.232 78 D C -0.961 175.238 176.300 -0.168 0.000 1.079 78 D CA -0.425 53.487 54.000 -0.147 0.000 0.864 78 D CB 0.817 41.516 40.800 -0.170 0.000 1.048 78 D HN -0.167 nan 8.370 nan 0.000 0.523 79 S N 5.544 121.168 115.700 -0.127 0.000 2.426 79 S HA 0.371 4.842 4.470 0.003 0.000 0.236 79 S C -2.360 172.190 174.600 -0.084 0.000 1.368 79 S CA -1.037 57.094 58.200 -0.116 0.000 1.154 79 S CB 0.991 64.146 63.200 -0.074 0.000 1.037 79 S HN 0.464 nan 8.310 nan 0.000 0.481 80 P HA 0.299 nan 4.420 nan 0.000 0.275 80 P C -0.785 176.523 177.300 0.014 0.000 1.228 80 P CA -0.406 62.675 63.100 -0.031 0.000 0.786 80 P CB 0.662 32.349 31.700 -0.020 0.000 0.927 81 D N 1.526 121.945 120.400 0.033 0.000 2.339 81 D HA 0.039 4.680 4.640 0.003 0.000 0.245 81 D C 1.252 177.597 176.300 0.075 0.000 1.115 81 D CA -0.294 53.734 54.000 0.047 0.000 0.917 81 D CB 1.177 42.001 40.800 0.040 0.000 1.192 81 D HN 0.389 nan 8.370 nan 0.000 0.428 82 K N 0.833 121.277 120.400 0.073 0.000 2.103 82 K HA -0.207 4.114 4.320 0.003 0.000 0.207 82 K C 1.021 177.675 176.600 0.090 0.000 1.048 82 K CA 1.377 57.715 56.287 0.084 0.000 0.930 82 K CB 0.152 32.692 32.500 0.066 0.000 0.716 82 K HN 0.235 nan 8.250 nan 0.000 0.444 83 E N 0.421 120.669 120.200 0.080 0.000 2.338 83 E HA -0.126 4.226 4.350 0.003 0.000 0.197 83 E C 1.456 178.127 176.600 0.117 0.000 1.007 83 E CA 0.853 57.306 56.400 0.088 0.000 0.849 83 E CB 0.154 29.897 29.700 0.071 0.000 0.774 83 E HN 0.369 nan 8.360 nan 0.000 0.506 84 Q N -0.458 119.415 119.800 0.122 0.000 2.425 84 Q HA 0.153 4.494 4.340 0.003 0.000 0.204 84 Q C -0.232 175.901 176.000 0.223 0.000 0.933 84 Q CA 0.186 56.086 55.803 0.162 0.000 0.939 84 Q CB 0.453 29.262 28.738 0.118 0.000 1.044 84 Q HN 0.227 nan 8.270 nan 0.000 0.513 85 L N 2.057 123.382 121.223 0.170 0.000 2.294 85 L HA 0.428 4.769 4.340 0.003 0.000 0.283 85 L C -2.424 174.497 176.870 0.086 0.000 1.015 85 L CA -2.293 52.632 54.840 0.142 0.000 0.831 85 L CB 1.173 43.320 42.059 0.146 0.000 1.217 85 L HN -0.215 nan 8.230 nan 0.000 0.420 86 P HA 0.130 nan 4.420 nan 0.000 0.271 86 P C -0.817 176.465 177.300 -0.030 0.000 1.218 86 P CA -0.299 62.772 63.100 -0.049 0.000 0.780 86 P CB 0.778 32.334 31.700 -0.240 0.000 0.901 87 C N 2.027 121.340 119.300 0.022 0.000 2.667 87 C HA 0.418 4.880 4.460 0.003 0.000 0.323 87 C C -0.221 174.828 174.990 0.098 0.000 1.214 87 C CA -0.508 58.570 59.018 0.100 0.000 1.721 87 C CB 0.546 28.377 27.740 0.151 0.000 2.275 87 C HN 0.507 nan 8.230 nan 0.000 0.491 88 Y N 1.325 121.697 120.300 0.120 0.000 2.702 88 Y HA 0.143 4.694 4.550 0.002 0.000 0.336 88 Y C 1.202 177.185 175.900 0.138 0.000 1.235 88 Y CA 1.051 59.226 58.100 0.125 0.000 1.492 88 Y CB 0.430 38.934 38.460 0.073 0.000 1.308 88 Y HN 0.609 nan 8.280 nan 0.000 0.589 89 S N 2.164 118.043 115.700 0.298 0.000 2.554 89 S HA 0.615 5.086 4.470 0.003 0.000 0.278 89 S C -0.845 173.898 174.600 0.238 0.000 1.242 89 S CA -0.733 57.611 58.200 0.240 0.000 1.051 89 S CB 1.456 64.789 63.200 0.222 0.000 0.986 89 S HN 0.483 nan 8.310 nan 0.000 0.502 90 V N 1.497 121.510 119.914 0.165 0.000 2.969 90 V HA 0.857 4.979 4.120 0.003 0.000 0.304 90 V C -1.613 174.519 176.094 0.063 0.000 1.192 90 V CA -0.429 61.942 62.300 0.119 0.000 0.962 90 V CB 1.853 33.753 31.823 0.127 0.000 1.045 90 V HN 1.054 nan 8.190 nan 0.000 0.428 91 A N 5.829 128.643 122.820 -0.009 0.000 2.427 91 A HA 0.827 5.149 4.320 0.003 0.000 0.298 91 A C -0.802 176.658 177.584 -0.207 0.000 1.036 91 A CA -0.777 51.215 52.037 -0.076 0.000 0.701 91 A CB 1.678 20.630 19.000 -0.080 0.000 1.250 91 A HN 0.967 nan 8.150 nan 0.000 0.412 92 R N 2.730 123.050 120.500 -0.300 0.000 2.254 92 R HA 0.566 4.907 4.340 0.003 0.000 0.318 92 R C -1.206 174.880 176.300 -0.358 0.000 1.031 92 R CA -0.347 55.398 56.100 -0.592 0.000 0.905 92 R CB 0.339 30.219 30.300 -0.700 0.000 1.050 92 R HN 0.677 nan 8.270 nan 0.000 0.456 93 I N 7.752 128.113 120.570 -0.349 0.000 2.307 93 I HA 0.287 4.459 4.170 0.003 0.000 0.289 93 I C -1.896 174.099 176.117 -0.205 0.000 1.021 93 I CA -2.451 58.710 61.300 -0.231 0.000 1.224 93 I CB 1.656 39.529 38.000 -0.212 0.000 1.376 93 I HN 0.424 nan 8.210 nan 0.000 0.470 94 P HA 0.218 nan 4.420 nan 0.000 0.271 94 P C -0.853 176.376 177.300 -0.119 0.000 1.216 94 P CA 0.036 63.070 63.100 -0.111 0.000 0.771 94 P CB 1.054 32.709 31.700 -0.075 0.000 0.864 95 L N 4.806 125.971 121.223 -0.096 0.000 2.322 95 L HA 0.522 4.863 4.340 0.003 0.000 0.269 95 L C -2.091 174.785 176.870 0.010 0.000 1.012 95 L CA -2.735 52.005 54.840 -0.166 0.000 0.815 95 L CB 1.259 43.123 42.059 -0.326 0.000 1.295 95 L HN 0.170 nan 8.230 nan 0.000 0.438 96 P HA -0.017 nan 4.420 nan 0.000 0.265 96 P C -0.948 176.568 177.300 0.359 0.000 1.187 96 P CA -0.074 63.157 63.100 0.219 0.000 0.766 96 P CB 0.277 32.155 31.700 0.295 0.000 0.820 97 N N 2.304 121.120 118.700 0.194 0.000 2.497 97 N HA 0.097 4.839 4.740 0.003 0.000 0.268 97 N C 0.610 176.175 175.510 0.092 0.000 1.171 97 N CA 0.024 53.155 53.050 0.136 0.000 0.948 97 N CB -0.032 38.499 38.487 0.073 0.000 1.069 97 N HN 0.349 nan 8.380 nan 0.000 0.460 98 I N -1.668 118.909 120.570 0.012 0.000 4.338 98 I HA 0.451 4.623 4.170 0.003 0.000 0.329 98 I C -0.441 175.622 176.117 -0.090 0.000 1.378 98 I CA -0.491 60.754 61.300 -0.092 0.000 1.170 98 I CB 0.111 37.924 38.000 -0.310 0.000 1.206 98 I HN 0.133 nan 8.210 nan 0.000 0.432 99 N N 2.292 120.962 118.700 -0.052 0.000 2.328 99 N HA 0.330 5.071 4.740 0.003 0.000 0.299 99 N C -0.037 175.460 175.510 -0.023 0.000 1.179 99 N CA -0.295 52.728 53.050 -0.045 0.000 0.793 99 N CB 1.916 40.376 38.487 -0.045 0.000 1.366 99 N HN 0.346 nan 8.380 nan 0.000 0.493 100 E N -1.327 118.859 120.200 -0.023 0.000 2.639 100 E HA 0.169 4.520 4.350 0.003 0.000 0.225 100 E C -0.898 175.694 176.600 -0.012 0.000 0.921 100 E CA -0.167 56.225 56.400 -0.013 0.000 1.184 100 E CB 1.039 30.732 29.700 -0.013 0.000 1.160 100 E HN 0.268 nan 8.360 nan 0.000 0.547 101 D N 0.753 121.143 120.400 -0.017 0.000 2.763 101 D HA 0.235 4.876 4.640 0.003 0.000 0.235 101 D C 0.088 176.379 176.300 -0.016 0.000 1.334 101 D CA -0.520 53.472 54.000 -0.014 0.000 0.950 101 D CB 1.858 42.649 40.800 -0.015 0.000 1.433 101 D HN 0.056 nan 8.370 nan 0.000 0.580 102 L N 2.270 123.486 121.223 -0.012 0.000 2.558 102 L HA 0.063 4.404 4.340 0.003 0.000 0.225 102 L C 2.060 178.923 176.870 -0.012 0.000 1.128 102 L CA 0.809 55.642 54.840 -0.012 0.000 0.868 102 L CB 0.042 42.097 42.059 -0.007 0.000 1.006 102 L HN 0.484 nan 8.230 nan 0.000 0.454 103 T N -4.280 110.267 114.554 -0.011 0.000 3.113 103 T HA 0.030 4.381 4.350 0.003 0.000 0.256 103 T C 0.892 175.584 174.700 -0.013 0.000 1.131 103 T CA -0.312 61.782 62.100 -0.011 0.000 1.074 103 T CB -0.739 68.123 68.868 -0.009 0.000 0.944 103 T HN 0.127 nan 8.240 nan 0.000 0.516 104 C N 2.264 121.554 119.300 -0.016 0.000 2.676 104 C HA 0.536 4.997 4.460 0.003 0.000 0.416 104 C C 2.293 177.271 174.990 -0.020 0.000 1.299 104 C CA -0.113 58.893 59.018 -0.019 0.000 2.048 104 C CB 0.082 27.808 27.740 -0.024 0.000 2.713 104 C HN 0.684 nan 8.230 nan 0.000 0.624 105 G N 1.718 110.506 108.800 -0.020 0.000 2.650 105 G HA2 0.031 3.992 3.960 0.003 0.000 0.214 105 G HA3 0.031 3.992 3.960 0.003 0.000 0.214 105 G C 0.167 175.052 174.900 -0.024 0.000 1.136 105 G CA 0.218 45.307 45.100 -0.020 0.000 0.789 105 G HN 0.865 nan 8.290 nan 0.000 0.536 106 N N -0.232 118.451 118.700 -0.029 0.000 2.430 106 N HA 0.547 5.289 4.740 0.003 0.000 0.290 106 N C -0.853 174.630 175.510 -0.044 0.000 1.063 106 N CA -0.675 52.353 53.050 -0.036 0.000 0.883 106 N CB 2.382 40.847 38.487 -0.036 0.000 1.465 106 N HN 0.261 nan 8.380 nan 0.000 0.493 107 I N -1.825 118.713 120.570 -0.052 0.000 3.145 107 I HA 0.605 4.777 4.170 0.003 0.000 0.313 107 I C -1.345 174.717 176.117 -0.091 0.000 1.122 107 I CA -1.196 60.065 61.300 -0.067 0.000 0.987 107 I CB 1.760 39.726 38.000 -0.056 0.000 1.236 107 I HN 0.173 nan 8.210 nan 0.000 0.453 108 L N 2.759 123.906 121.223 -0.127 0.000 2.309 108 L HA 0.597 4.939 4.340 0.003 0.000 0.282 108 L C -0.462 176.287 176.870 -0.203 0.000 1.036 108 L CA -0.412 54.316 54.840 -0.187 0.000 0.806 108 L CB 1.637 43.541 42.059 -0.258 0.000 1.220 108 L HN 0.547 nan 8.230 nan 0.000 0.429 109 M N 1.439 120.924 119.600 -0.191 0.000 2.465 109 M HA 0.329 4.811 4.480 0.003 0.000 0.316 109 M C -1.276 174.933 176.300 -0.151 0.000 1.121 109 M CA -0.450 54.767 55.300 -0.138 0.000 0.934 109 M CB 2.351 34.930 32.600 -0.036 0.000 1.692 109 M HN 0.397 nan 8.290 nan 0.000 0.444 110 W N 2.049 123.336 121.300 -0.022 0.000 2.251 110 W HA 0.150 4.811 4.660 0.001 0.000 0.327 110 W C 0.451 176.962 176.519 -0.014 0.000 1.361 110 W CA 0.199 57.531 57.345 -0.023 0.000 1.234 110 W CB 0.269 29.721 29.460 -0.013 0.000 1.212 110 W HN 0.468 nan 8.180 nan 0.000 0.557 111 E N 2.778 123.137 120.200 0.265 0.000 2.185 111 E HA 0.513 4.865 4.350 0.003 0.000 0.261 111 E C -0.851 175.845 176.600 0.160 0.000 0.879 111 E CA -0.829 55.663 56.400 0.154 0.000 0.756 111 E CB 1.111 30.858 29.700 0.078 0.000 1.152 111 E HN 0.484 nan 8.360 nan 0.000 0.416 112 A N 3.955 126.852 122.820 0.128 0.000 2.451 112 A HA 0.250 4.571 4.320 0.003 0.000 0.266 112 A C 0.599 178.250 177.584 0.112 0.000 1.119 112 A CA -0.270 51.834 52.037 0.112 0.000 0.786 112 A CB 0.690 19.746 19.000 0.093 0.000 1.061 112 A HN 0.542 nan 8.150 nan 0.000 0.503 113 V N 2.229 122.218 119.914 0.125 0.000 2.908 113 V HA 0.127 4.248 4.120 0.003 0.000 0.240 113 V C 1.191 177.348 176.094 0.106 0.000 1.117 113 V CA 1.769 64.144 62.300 0.125 0.000 1.133 113 V CB -0.220 31.707 31.823 0.174 0.000 0.857 113 V HN 1.040 nan 8.190 nan 0.000 0.478 114 T N -2.147 112.464 114.554 0.095 0.000 2.883 114 T HA 0.716 5.067 4.350 0.003 0.000 0.301 114 T C -1.426 173.309 174.700 0.058 0.000 1.158 114 T CA -0.585 61.556 62.100 0.069 0.000 1.007 114 T CB 2.325 71.218 68.868 0.043 0.000 1.186 114 T HN 0.033 nan 8.240 nan 0.000 0.499 115 V N 1.082 121.021 119.914 0.042 0.000 2.686 115 V HA 0.645 4.766 4.120 0.003 0.000 0.306 115 V C -1.396 174.651 176.094 -0.078 0.000 1.065 115 V CA -0.796 61.512 62.300 0.013 0.000 0.894 115 V CB 1.965 33.856 31.823 0.114 0.000 1.004 115 V HN 0.998 nan 8.190 nan 0.000 0.424 116 K N 3.530 123.860 120.400 -0.117 0.000 2.213 116 K HA 0.656 4.978 4.320 0.003 0.000 0.270 116 K C -0.709 175.723 176.600 -0.281 0.000 1.002 116 K CA -0.302 55.891 56.287 -0.157 0.000 0.868 116 K CB 1.867 34.331 32.500 -0.061 0.000 1.093 116 K HN 0.733 nan 8.250 nan 0.000 0.454 117 T N 1.902 116.216 114.554 -0.400 0.000 2.909 117 T HA 0.387 4.738 4.350 0.003 0.000 0.299 117 T C -1.887 172.563 174.700 -0.417 0.000 1.073 117 T CA -0.636 61.092 62.100 -0.621 0.000 0.999 117 T CB 1.470 69.629 68.868 -1.182 0.000 1.098 117 T HN 0.661 nan 8.240 nan 0.000 0.477 118 E N 2.433 122.437 120.200 -0.328 0.000 2.321 118 E HA 0.528 4.879 4.350 0.003 0.000 0.281 118 E C -1.572 174.964 176.600 -0.106 0.000 0.910 118 E CA -0.662 55.645 56.400 -0.155 0.000 0.770 118 E CB 1.635 31.309 29.700 -0.043 0.000 1.225 118 E HN 0.466 nan 8.360 nan 0.000 0.417 119 V N 5.208 125.074 119.914 -0.080 0.000 2.508 119 V HA 0.249 4.371 4.120 0.003 0.000 0.281 119 V C 0.070 176.182 176.094 0.031 0.000 1.041 119 V CA -0.324 61.972 62.300 -0.007 0.000 1.016 119 V CB 0.690 32.510 31.823 -0.006 0.000 0.984 119 V HN 0.597 nan 8.190 nan 0.000 0.478 120 I N 4.383 125.002 120.570 0.083 0.000 2.330 120 I HA 0.556 4.728 4.170 0.003 0.000 0.289 120 I C 1.031 177.180 176.117 0.053 0.000 1.001 120 I CA 0.060 61.414 61.300 0.091 0.000 1.193 120 I CB 0.368 38.475 38.000 0.179 0.000 1.345 120 I HN 0.907 nan 8.210 nan 0.000 0.461 121 G N 4.519 113.334 108.800 0.024 0.000 2.135 121 G HA2 -0.202 3.760 3.960 0.003 0.000 0.183 121 G HA3 -0.202 3.760 3.960 0.003 0.000 0.183 121 G C 0.706 175.613 174.900 0.012 0.000 1.004 121 G CA 0.124 45.230 45.100 0.011 0.000 0.677 121 G HN 0.638 nan 8.290 nan 0.000 0.512 122 V N -1.235 118.684 119.914 0.009 0.000 2.469 122 V HA -0.129 3.993 4.120 0.003 0.000 0.251 122 V C 2.763 178.858 176.094 0.003 0.000 1.064 122 V CA 3.153 65.456 62.300 0.005 0.000 1.066 122 V CB -1.371 30.441 31.823 -0.019 0.000 0.667 122 V HN 1.103 nan 8.190 nan 0.000 0.461 123 T N -1.791 112.763 114.554 -0.001 0.000 3.035 123 T HA 0.184 4.536 4.350 0.003 0.000 0.268 123 T C 1.946 176.649 174.700 0.005 0.000 1.109 123 T CA 1.113 63.214 62.100 0.002 0.000 1.119 123 T CB -0.395 68.473 68.868 -0.000 0.000 0.900 123 T HN 0.871 nan 8.240 nan 0.000 0.503 124 A N 1.848 124.669 122.820 0.002 0.000 2.024 124 A HA 0.094 4.415 4.320 0.003 0.000 0.220 124 A C 2.299 179.878 177.584 -0.008 0.000 1.164 124 A CA 1.356 53.389 52.037 -0.007 0.000 0.643 124 A CB -0.843 18.149 19.000 -0.014 0.000 0.806 124 A HN 0.577 nan 8.150 nan 0.000 0.451 125 M N -0.589 119.017 119.600 0.009 0.000 2.659 125 M HA 0.105 4.586 4.480 0.003 0.000 0.243 125 M C 1.053 177.367 176.300 0.023 0.000 1.111 125 M CA 0.503 55.817 55.300 0.024 0.000 1.070 125 M CB -0.177 32.449 32.600 0.044 0.000 1.525 125 M HN 0.334 nan 8.290 nan 0.000 0.517 126 L N -0.091 121.142 121.223 0.016 0.000 2.610 126 L HA -0.022 4.320 4.340 0.003 0.000 0.232 126 L C 0.977 177.863 176.870 0.027 0.000 1.149 126 L CA -0.110 54.745 54.840 0.026 0.000 0.872 126 L CB -0.568 41.508 42.059 0.029 0.000 0.992 126 L HN 0.249 nan 8.230 nan 0.000 0.447 127 N N 1.236 119.924 118.700 -0.019 0.000 2.399 127 N HA 0.067 4.809 4.740 0.003 0.000 0.259 127 N C 0.188 175.603 175.510 -0.157 0.000 1.160 127 N CA 0.309 53.270 53.050 -0.148 0.000 0.946 127 N CB 0.759 39.096 38.487 -0.251 0.000 1.156 127 N HN 0.195 nan 8.380 nan 0.000 0.489 128 L N 3.332 124.506 121.223 -0.082 0.000 2.857 128 L HA 0.179 4.521 4.340 0.003 0.000 0.249 128 L C 0.762 177.642 176.870 0.017 0.000 1.172 128 L CA -0.090 54.746 54.840 -0.006 0.000 0.980 128 L CB -0.193 41.893 42.059 0.044 0.000 1.299 128 L HN 0.630 nan 8.230 nan 0.000 0.535 129 H N -3.525 115.575 119.070 0.049 0.000 2.506 129 H HA 0.237 4.794 4.556 0.003 0.000 0.289 129 H C 0.951 176.312 175.328 0.056 0.000 1.009 129 H CA -0.152 55.917 56.048 0.036 0.000 1.303 129 H CB -0.147 29.627 29.762 0.020 0.000 1.453 129 H HN -0.022 nan 8.280 nan 0.000 0.526 130 S N 1.316 116.918 115.700 -0.164 0.000 2.443 130 S HA 0.340 4.812 4.470 0.003 0.000 0.284 130 S C 1.166 175.839 174.600 0.122 0.000 1.206 130 S CA 0.283 58.481 58.200 -0.003 0.000 1.074 130 S CB 0.164 63.305 63.200 -0.097 0.000 0.963 130 S HN 0.919 nan 8.310 nan 0.000 0.501 131 G N 3.485 112.367 108.800 0.135 0.000 2.233 131 G HA2 -0.306 3.656 3.960 0.003 0.000 0.270 131 G HA3 -0.306 3.656 3.960 0.003 0.000 0.270 131 G C 0.340 175.358 174.900 0.198 0.000 1.011 131 G CA 0.651 45.864 45.100 0.188 0.000 0.762 131 G HN 0.886 nan 8.290 nan 0.000 0.511 132 T N -3.081 111.535 114.554 0.102 0.000 2.847 132 T HA 0.606 4.958 4.350 0.003 0.000 0.279 132 T C 0.107 174.744 174.700 -0.105 0.000 0.984 132 T CA -0.186 61.882 62.100 -0.053 0.000 0.988 132 T CB 2.020 70.884 68.868 -0.007 0.000 1.040 132 T HN 0.375 nan 8.240 nan 0.000 0.528 133 Q N 0.438 120.136 119.800 -0.171 0.000 2.271 133 Q HA 0.285 4.627 4.340 0.003 0.000 0.258 133 Q C -0.422 175.521 176.000 -0.095 0.000 0.936 133 Q CA -0.746 54.982 55.803 -0.125 0.000 0.909 133 Q CB 1.091 29.740 28.738 -0.148 0.000 1.253 133 Q HN 0.643 nan 8.270 nan 0.000 0.440 134 K N 1.439 121.791 120.400 -0.080 0.000 2.451 134 K HA -0.029 4.293 4.320 0.003 0.000 0.280 134 K C 1.031 177.583 176.600 -0.080 0.000 1.020 134 K CA 0.609 56.839 56.287 -0.095 0.000 1.008 134 K CB 0.661 33.101 32.500 -0.100 0.000 0.917 134 K HN 0.778 nan 8.250 nan 0.000 0.478 135 T N 1.245 115.749 114.554 -0.084 0.000 2.904 135 T HA -0.082 4.269 4.350 0.003 0.000 0.267 135 T C 0.642 175.412 174.700 0.117 0.000 1.059 135 T CA 0.716 62.834 62.100 0.030 0.000 1.137 135 T CB -0.374 68.575 68.868 0.136 0.000 0.879 135 T HN 0.820 nan 8.240 nan 0.000 0.467 136 H N -1.091 117.970 119.070 -0.014 0.000 2.967 136 H HA 0.426 4.984 4.556 0.003 0.000 0.318 136 H C -1.564 173.759 175.328 -0.009 0.000 1.375 136 H CA -0.992 55.050 56.048 -0.012 0.000 1.132 136 H CB 0.405 30.162 29.762 -0.009 0.000 1.848 136 H HN 0.143 nan 8.280 nan 0.000 0.524 137 E N 1.088 121.334 120.200 0.078 0.000 2.558 137 E HA -0.099 4.252 4.350 0.003 0.000 0.255 137 E C -0.046 176.543 176.600 -0.018 0.000 0.968 137 E CA 0.589 57.000 56.400 0.017 0.000 0.939 137 E CB 0.127 29.860 29.700 0.053 0.000 0.921 137 E HN 0.541 nan 8.360 nan 0.000 0.477 138 N N 0.446 119.099 118.700 -0.079 0.000 2.936 138 N HA -0.150 4.591 4.740 0.003 0.000 0.236 138 N C 0.188 175.596 175.510 -0.169 0.000 0.930 138 N CA 1.335 54.341 53.050 -0.073 0.000 0.966 138 N CB -1.492 36.998 38.487 0.005 0.000 1.090 138 N HN 0.597 nan 8.380 nan 0.000 0.592 139 G N -0.629 107.887 108.800 -0.473 0.000 2.562 139 G HA2 0.673 4.634 3.960 0.003 0.000 0.275 139 G HA3 0.673 4.634 3.960 0.003 0.000 0.275 139 G C 0.420 175.139 174.900 -0.302 0.000 1.196 139 G CA 0.200 44.897 45.100 -0.672 0.000 0.908 139 G HN 0.430 nan 8.290 nan 0.000 0.524 140 A N -0.561 122.166 122.820 -0.155 0.000 2.366 140 A HA 0.627 4.949 4.320 0.003 0.000 0.250 140 A C 1.146 178.691 177.584 -0.066 0.000 1.099 140 A CA 0.407 52.408 52.037 -0.059 0.000 0.794 140 A CB -0.239 18.763 19.000 0.003 0.000 1.056 140 A HN 1.405 nan 8.150 nan 0.000 0.499 141 G N -0.562 108.224 108.800 -0.024 0.000 2.569 141 G HA2 0.416 4.377 3.960 0.003 0.000 0.249 141 G HA3 0.416 4.377 3.960 0.003 0.000 0.249 141 G C 0.048 174.932 174.900 -0.027 0.000 1.216 141 G CA -0.474 44.608 45.100 -0.031 0.000 0.845 141 G HN 0.845 nan 8.290 nan 0.000 0.568 142 K N 1.600 121.967 120.400 -0.054 0.000 2.339 142 K HA 0.262 4.583 4.320 0.003 0.000 0.286 142 K C -2.107 174.471 176.600 -0.036 0.000 1.050 142 K CA -1.187 55.071 56.287 -0.048 0.000 0.956 142 K CB 0.658 33.109 32.500 -0.081 0.000 0.990 142 K HN 0.154 nan 8.250 nan 0.000 0.475 143 P HA 0.083 nan 4.420 nan 0.000 0.274 143 P C -0.340 176.982 177.300 0.038 0.000 1.231 143 P CA -0.281 62.837 63.100 0.031 0.000 0.790 143 P CB 0.470 32.189 31.700 0.032 0.000 0.951 144 I N 1.948 122.574 120.570 0.092 0.000 2.775 144 I HA -0.016 4.156 4.170 0.003 0.000 0.290 144 I C 1.130 177.294 176.117 0.079 0.000 1.203 144 I CA 1.100 62.468 61.300 0.114 0.000 1.433 144 I CB -0.291 37.812 38.000 0.172 0.000 1.354 144 I HN 0.487 nan 8.210 nan 0.000 0.579 145 Q N 4.848 124.689 119.800 0.068 0.000 2.804 145 Q HA 0.705 5.047 4.340 0.003 0.000 0.302 145 Q C -0.470 175.567 176.000 0.063 0.000 0.885 145 Q CA -0.659 55.180 55.803 0.061 0.000 0.759 145 Q CB 1.959 30.717 28.738 0.032 0.000 1.465 145 Q HN 0.852 nan 8.270 nan 0.000 0.432 146 G N 0.366 109.205 108.800 0.065 0.000 2.447 146 G HA2 -0.083 3.878 3.960 0.003 0.000 0.220 146 G HA3 -0.083 3.878 3.960 0.003 0.000 0.220 146 G C -0.883 174.091 174.900 0.123 0.000 1.261 146 G CA -0.464 44.679 45.100 0.072 0.000 1.000 146 G HN 0.816 nan 8.290 nan 0.000 0.515 147 S N 0.847 116.655 115.700 0.180 0.000 2.558 147 S HA 0.406 4.878 4.470 0.003 0.000 0.293 147 S C 0.551 175.310 174.600 0.264 0.000 1.292 147 S CA 1.040 59.362 58.200 0.203 0.000 1.063 147 S CB 0.095 63.532 63.200 0.395 0.000 0.831 147 S HN 1.220 nan 8.310 nan 0.000 0.499 148 N N 0.416 119.161 118.700 0.075 0.000 2.455 148 N HA 0.710 5.452 4.740 0.003 0.000 0.278 148 N C -1.567 174.026 175.510 0.138 0.000 1.291 148 N CA -0.945 52.166 53.050 0.101 0.000 0.780 148 N CB 0.918 39.490 38.487 0.142 0.000 1.520 148 N HN 0.417 nan 8.380 nan 0.000 0.486 149 F N 0.696 120.566 119.950 -0.135 0.000 2.730 149 F HA 0.393 4.922 4.527 0.003 0.000 0.335 149 F C -1.608 174.090 175.800 -0.170 0.000 1.212 149 F CA -0.368 57.614 58.000 -0.029 0.000 1.016 149 F CB 1.137 40.147 39.000 0.017 0.000 1.290 149 F HN 0.554 nan 8.300 nan 0.000 0.495 150 H N 6.778 125.663 119.070 -0.308 0.000 2.481 150 H HA 0.507 5.064 4.556 0.003 0.000 0.333 150 H C -1.552 173.605 175.328 -0.284 0.000 1.066 150 H CA -0.454 55.465 56.048 -0.214 0.000 1.209 150 H CB 2.220 31.960 29.762 -0.038 0.000 1.445 150 H HN 0.663 nan 8.280 nan 0.000 0.488 151 F N 5.254 125.070 119.950 -0.224 0.000 2.615 151 F HA 0.416 4.945 4.527 0.003 0.000 0.312 151 F C -2.104 173.852 175.800 0.260 0.000 1.119 151 F CA -1.034 56.893 58.000 -0.121 0.000 0.979 151 F CB 1.337 40.069 39.000 -0.447 0.000 1.266 151 F HN 0.389 nan 8.300 nan 0.000 0.444 152 F N 3.336 122.874 119.950 -0.687 0.000 2.645 152 F HA 0.988 5.516 4.527 0.001 0.000 0.310 152 F C -1.596 173.925 175.800 -0.466 0.000 1.102 152 F CA -1.061 56.729 58.000 -0.349 0.000 0.952 152 F CB 1.360 40.368 39.000 0.013 0.000 1.326 152 F HN 0.746 nan 8.300 nan 0.000 0.456 153 A N 1.766 124.549 122.820 -0.061 0.000 2.515 153 A HA 0.819 5.141 4.320 0.003 0.000 0.298 153 A C -2.091 175.599 177.584 0.177 0.000 1.059 153 A CA -0.854 51.157 52.037 -0.043 0.000 0.698 153 A CB 1.786 20.804 19.000 0.029 0.000 1.289 153 A HN 1.015 nan 8.150 nan 0.000 0.404 154 V N 0.985 120.999 119.914 0.168 0.000 2.588 154 V HA 0.877 4.999 4.120 0.003 0.000 0.304 154 V C 0.500 176.652 176.094 0.098 0.000 1.042 154 V CA 0.285 62.672 62.300 0.144 0.000 0.877 154 V CB 1.605 33.559 31.823 0.217 0.000 0.996 154 V HN 1.585 nan 8.190 nan 0.000 0.425 155 G N 2.059 110.912 108.800 0.089 0.000 2.660 155 G HA2 0.549 4.511 3.960 0.003 0.000 0.290 155 G HA3 0.549 4.511 3.960 0.003 0.000 0.290 155 G C 0.256 175.226 174.900 0.117 0.000 1.432 155 G CA 0.076 45.223 45.100 0.079 0.000 0.807 155 G HN 0.910 nan 8.290 nan 0.000 0.485 156 G N -1.203 107.654 108.800 0.095 0.000 3.189 156 G HA2 0.487 4.449 3.960 0.003 0.000 0.225 156 G HA3 0.487 4.449 3.960 0.003 0.000 0.225 156 G C 0.217 175.196 174.900 0.131 0.000 1.159 156 G CA 0.113 45.291 45.100 0.130 0.000 0.763 156 G HN 0.591 nan 8.290 nan 0.000 0.549 157 E N -0.390 119.819 120.200 0.014 0.000 2.446 157 E HA 0.348 4.700 4.350 0.003 0.000 0.276 157 E C -2.990 173.215 176.600 -0.659 0.000 0.969 157 E CA -2.380 53.869 56.400 -0.251 0.000 0.800 157 E CB 1.637 31.225 29.700 -0.186 0.000 1.341 157 E HN -0.161 nan 8.360 nan 0.000 0.460 158 P HA -0.012 nan 4.420 nan 0.000 0.267 158 P C -0.689 176.347 177.300 -0.439 0.000 1.200 158 P CA -0.366 62.188 63.100 -0.909 0.000 0.772 158 P CB 0.346 31.612 31.700 -0.724 0.000 0.855 159 L N 3.017 124.049 121.223 -0.318 0.000 2.499 159 L HA 0.017 4.359 4.340 0.003 0.000 0.273 159 L C 0.239 176.914 176.870 -0.325 0.000 1.195 159 L CA 0.754 55.453 54.840 -0.234 0.000 0.882 159 L CB -0.412 41.547 42.059 -0.167 0.000 1.133 159 L HN 0.338 nan 8.230 nan 0.000 0.483 160 E N 5.604 125.657 120.200 -0.244 0.000 2.227 160 E HA 0.443 4.795 4.350 0.003 0.000 0.282 160 E C -0.959 175.482 176.600 -0.264 0.000 1.015 160 E CA -0.322 55.929 56.400 -0.248 0.000 0.823 160 E CB 1.099 30.709 29.700 -0.149 0.000 1.081 160 E HN 0.540 nan 8.360 nan 0.000 0.396 161 L N 2.390 123.430 121.223 -0.305 0.000 2.333 161 L HA 0.449 4.790 4.340 0.003 0.000 0.269 161 L C -0.405 176.476 176.870 0.018 0.000 1.010 161 L CA -1.070 53.629 54.840 -0.236 0.000 0.818 161 L CB 1.692 43.465 42.059 -0.476 0.000 1.306 161 L HN 0.417 nan 8.230 nan 0.000 0.430 162 Q N 0.698 120.583 119.800 0.142 0.000 2.340 162 Q HA 0.562 4.903 4.340 0.003 0.000 0.268 162 Q C -0.541 175.615 176.000 0.259 0.000 1.031 162 Q CA -0.390 55.538 55.803 0.209 0.000 0.804 162 Q CB 2.168 30.951 28.738 0.076 0.000 1.286 162 Q HN 0.683 nan 8.270 nan 0.000 0.448 163 G N 2.162 111.068 108.800 0.177 0.000 2.355 163 G HA2 0.552 4.513 3.960 0.003 0.000 0.276 163 G HA3 0.552 4.513 3.960 0.003 0.000 0.276 163 G C -1.088 173.701 174.900 -0.186 0.000 1.198 163 G CA -0.287 44.596 45.100 -0.362 0.000 0.876 163 G HN 0.492 nan 8.290 nan 0.000 0.478 164 V N 3.514 123.273 119.914 -0.258 0.000 2.686 164 V HA 0.502 4.624 4.120 0.003 0.000 0.306 164 V C -0.215 175.764 176.094 -0.191 0.000 1.065 164 V CA -0.650 61.558 62.300 -0.154 0.000 0.894 164 V CB 1.778 33.540 31.823 -0.101 0.000 1.004 164 V HN 0.653 nan 8.190 nan 0.000 0.424 165 L N 2.718 123.875 121.223 -0.109 0.000 2.362 165 L HA 0.669 5.011 4.340 0.003 0.000 0.271 165 L C 1.256 178.128 176.870 0.004 0.000 1.002 165 L CA -0.567 54.239 54.840 -0.057 0.000 0.818 165 L CB 2.008 44.065 42.059 -0.003 0.000 1.298 165 L HN 0.734 nan 8.230 nan 0.000 0.420 166 A N 2.196 125.027 122.820 0.019 0.000 1.898 166 A HA -0.090 4.232 4.320 0.003 0.000 0.216 166 A C 0.823 178.465 177.584 0.095 0.000 1.181 166 A CA 1.455 53.521 52.037 0.049 0.000 0.620 166 A CB -0.284 18.750 19.000 0.056 0.000 0.819 166 A HN 0.720 nan 8.150 nan 0.000 0.442 167 N N -1.144 117.622 118.700 0.109 0.000 2.491 167 N HA 0.319 5.060 4.740 0.003 0.000 0.274 167 N C 0.000 175.554 175.510 0.073 0.000 1.023 167 N CA -0.746 52.370 53.050 0.110 0.000 0.902 167 N CB 0.952 39.540 38.487 0.169 0.000 1.267 167 N HN 0.302 nan 8.380 nan 0.000 0.503 168 Y N 2.622 122.931 120.300 0.016 0.000 2.571 168 Y HA 0.217 4.769 4.550 0.003 0.000 0.294 168 Y C 0.839 176.751 175.900 0.021 0.000 1.141 168 Y CA 0.740 58.849 58.100 0.016 0.000 1.308 168 Y CB 0.123 38.588 38.460 0.007 0.000 1.002 168 Y HN 0.366 nan 8.280 nan 0.000 0.551 169 R N 0.495 120.653 120.500 -0.570 0.000 2.388 169 R HA 0.173 4.515 4.340 0.003 0.000 0.247 169 R C -0.014 176.143 176.300 -0.238 0.000 0.931 169 R CA 0.110 55.927 56.100 -0.473 0.000 1.082 169 R CB -0.003 29.956 30.300 -0.567 0.000 1.135 169 R HN 0.118 nan 8.270 nan 0.000 0.525 170 T N 1.742 116.167 114.554 -0.215 0.000 2.888 170 T HA 0.064 4.415 4.350 0.003 0.000 0.301 170 T C 0.145 174.605 174.700 -0.399 0.000 1.001 170 T CA 0.216 62.098 62.100 -0.362 0.000 1.147 170 T CB 0.706 69.213 68.868 -0.601 0.000 0.931 170 T HN 0.037 nan 8.240 nan 0.000 0.541 171 K N 3.546 123.740 120.400 -0.343 0.000 2.231 171 K HA 0.232 4.554 4.320 0.003 0.000 0.275 171 K C -0.753 175.708 176.600 -0.232 0.000 1.105 171 K CA -0.306 55.859 56.287 -0.204 0.000 0.931 171 K CB 0.218 32.647 32.500 -0.120 0.000 1.296 171 K HN 0.515 nan 8.250 nan 0.000 0.446 172 Y N 3.404 123.689 120.300 -0.026 0.000 2.346 172 Y HA 0.123 4.675 4.550 0.003 0.000 0.330 172 Y C -1.367 174.528 175.900 -0.010 0.000 1.178 172 Y CA -1.933 56.156 58.100 -0.018 0.000 1.331 172 Y CB 0.105 38.549 38.460 -0.025 0.000 1.253 172 Y HN 0.510 nan 8.280 nan 0.000 0.529 173 P HA 0.287 nan 4.420 nan 0.000 0.276 173 P C -0.948 176.396 177.300 0.073 0.000 1.261 173 P CA -0.556 62.595 63.100 0.084 0.000 0.800 173 P CB 0.798 32.543 31.700 0.075 0.000 1.066 174 A N 0.736 123.582 122.820 0.045 0.000 2.386 174 A HA 0.189 4.511 4.320 0.003 0.000 0.248 174 A C 0.666 178.263 177.584 0.022 0.000 1.082 174 A CA 0.042 52.096 52.037 0.029 0.000 0.789 174 A CB -0.351 18.662 19.000 0.021 0.000 1.025 174 A HN 0.634 nan 8.150 nan 0.000 0.490 175 Q N -1.828 117.974 119.800 0.004 0.000 2.431 175 Q HA -0.141 4.200 4.340 0.003 0.000 0.230 175 Q C 0.193 176.179 176.000 -0.025 0.000 0.701 175 Q CA 1.623 57.422 55.803 -0.008 0.000 1.290 175 Q CB -2.845 25.898 28.738 0.008 0.000 1.362 175 Q HN 1.386 nan 8.270 nan 0.000 0.762 176 T N -3.144 111.392 114.554 -0.029 0.000 2.863 176 T HA 0.705 5.057 4.350 0.003 0.000 0.285 176 T C 0.062 174.686 174.700 -0.127 0.000 1.009 176 T CA -0.703 61.358 62.100 -0.066 0.000 0.989 176 T CB 2.700 71.568 68.868 -0.000 0.000 1.004 176 T HN -0.034 nan 8.240 nan 0.000 0.455 177 V N 3.967 123.711 119.914 -0.283 0.000 2.348 177 V HA 0.589 4.711 4.120 0.003 0.000 0.270 177 V C 0.773 176.899 176.094 0.053 0.000 1.037 177 V CA -0.466 61.650 62.300 -0.307 0.000 0.872 177 V CB 0.235 31.524 31.823 -0.890 0.000 1.002 177 V HN 1.248 nan 8.190 nan 0.000 0.464 178 T N 3.338 117.960 114.554 0.114 0.000 2.907 178 T HA 0.662 5.013 4.350 0.003 0.000 0.290 178 T C -3.060 171.665 174.700 0.042 0.000 1.066 178 T CA -2.582 59.530 62.100 0.020 0.000 1.012 178 T CB 1.932 70.536 68.868 -0.439 0.000 1.184 178 T HN 0.316 nan 8.240 nan 0.000 0.522 179 P HA 0.159 nan 4.420 nan 0.000 0.260 179 P C -0.507 176.686 177.300 -0.179 0.000 1.185 179 P CA 0.002 62.807 63.100 -0.493 0.000 0.763 179 P CB 0.152 31.104 31.700 -1.246 0.000 0.776 180 K N 3.321 123.764 120.400 0.071 0.000 2.249 180 K HA 0.138 4.459 4.320 0.003 0.000 0.280 180 K C 0.324 177.033 176.600 0.181 0.000 1.033 180 K CA -0.290 56.068 56.287 0.119 0.000 0.946 180 K CB 0.023 32.604 32.500 0.135 0.000 1.005 180 K HN 0.438 nan 8.250 nan 0.000 0.469 181 N N 0.340 119.122 118.700 0.137 0.000 2.738 181 N HA -0.222 4.520 4.740 0.003 0.000 0.249 181 N C -0.854 174.786 175.510 0.217 0.000 1.047 181 N CA 0.151 53.289 53.050 0.147 0.000 0.707 181 N CB -0.879 37.678 38.487 0.117 0.000 0.937 181 N HN 0.706 nan 8.380 nan 0.000 0.545 182 A N 0.613 123.553 122.820 0.200 0.000 2.546 182 A HA 0.393 4.715 4.320 0.003 0.000 0.243 182 A C 1.135 178.869 177.584 0.249 0.000 1.063 182 A CA 1.001 53.181 52.037 0.238 0.000 0.757 182 A CB 0.193 19.283 19.000 0.150 0.000 0.991 182 A HN 0.453 nan 8.150 nan 0.000 0.503 183 T N -1.063 113.575 114.554 0.141 0.000 2.804 183 T HA 0.427 4.778 4.350 0.003 0.000 0.272 183 T C 1.041 175.388 174.700 -0.589 0.000 0.986 183 T CA 0.049 62.088 62.100 -0.102 0.000 0.999 183 T CB 0.541 69.349 68.868 -0.099 0.000 1.307 183 T HN 0.372 nan 8.240 nan 0.000 0.586 184 V N 1.168 120.636 119.914 -0.743 0.000 2.469 184 V HA -0.115 4.006 4.120 0.003 0.000 0.251 184 V C 1.862 177.682 176.094 -0.456 0.000 1.064 184 V CA 2.140 63.921 62.300 -0.865 0.000 1.066 184 V CB -0.721 30.830 31.823 -0.453 0.000 0.667 184 V HN 0.819 nan 8.190 nan 0.000 0.461 185 D N -0.876 119.360 120.400 -0.273 0.000 2.340 185 D HA 0.016 4.658 4.640 0.003 0.000 0.220 185 D C 2.109 178.353 176.300 -0.092 0.000 1.039 185 D CA 0.486 54.393 54.000 -0.155 0.000 0.866 185 D CB 0.307 41.031 40.800 -0.127 0.000 0.913 185 D HN 0.348 nan 8.370 nan 0.000 0.523 186 S N 0.473 116.137 115.700 -0.059 0.000 2.561 186 S HA -0.048 4.423 4.470 0.003 0.000 0.225 186 S C 1.670 176.288 174.600 0.031 0.000 0.977 186 S CA 0.404 58.650 58.200 0.077 0.000 0.926 186 S CB 0.131 63.458 63.200 0.211 0.000 0.769 186 S HN 0.352 nan 8.310 nan 0.000 0.533 187 Q N 0.438 120.236 119.800 -0.003 0.000 2.424 187 Q HA 0.049 4.390 4.340 0.003 0.000 0.204 187 Q C 1.454 177.442 176.000 -0.021 0.000 0.933 187 Q CA 0.302 56.108 55.803 0.004 0.000 0.929 187 Q CB 0.243 28.996 28.738 0.024 0.000 1.037 187 Q HN 0.728 nan 8.270 nan 0.000 0.511 188 Q N -1.114 118.666 119.800 -0.032 0.000 3.106 188 Q HA 0.362 4.704 4.340 0.003 0.000 0.219 188 Q C -0.466 175.517 176.000 -0.029 0.000 1.139 188 Q CA -0.814 54.970 55.803 -0.032 0.000 0.458 188 Q CB 0.335 29.050 28.738 -0.038 0.000 5.120 188 Q HN -0.051 nan 8.270 nan 0.000 0.295 189 M N 2.220 121.799 119.600 -0.036 0.000 2.108 189 M HA 0.296 4.778 4.480 0.003 0.000 0.347 189 M C -1.341 174.923 176.300 -0.060 0.000 1.326 189 M CA 0.038 55.316 55.300 -0.036 0.000 1.126 189 M CB -0.138 32.443 32.600 -0.032 0.000 1.606 189 M HN 0.628 nan 8.290 nan 0.000 0.462 190 N N 1.804 120.463 118.700 -0.069 0.000 2.623 190 N HA 0.182 4.923 4.740 0.003 0.000 0.256 190 N C 0.350 175.738 175.510 -0.203 0.000 1.045 190 N CA -0.077 52.868 53.050 -0.175 0.000 0.863 190 N CB 0.870 39.195 38.487 -0.269 0.000 1.182 190 N HN 0.745 nan 8.380 nan 0.000 0.523 191 T N -0.669 113.802 114.554 -0.139 0.000 3.163 191 T HA -0.038 4.314 4.350 0.003 0.000 0.260 191 T C 0.788 175.432 174.700 -0.093 0.000 1.156 191 T CA 0.635 62.686 62.100 -0.082 0.000 1.072 191 T CB 0.036 68.871 68.868 -0.054 0.000 0.937 191 T HN 0.349 nan 8.240 nan 0.000 0.528 192 D N 1.134 121.413 120.400 -0.201 0.000 2.224 192 D HA -0.047 4.594 4.640 0.003 0.000 0.205 192 D C 0.365 176.643 176.300 -0.036 0.000 0.965 192 D CA 0.766 54.674 54.000 -0.154 0.000 0.852 192 D CB -0.217 40.456 40.800 -0.212 0.000 0.947 192 D HN 0.525 nan 8.370 nan 0.000 0.494 193 H N 1.774 120.877 119.070 0.056 0.000 3.045 193 H HA 0.191 4.749 4.556 0.002 0.000 0.254 193 H C 0.240 175.707 175.328 0.231 0.000 1.747 193 H CA 0.206 56.331 56.048 0.128 0.000 1.444 193 H CB -0.354 29.411 29.762 0.004 0.000 1.778 193 H HN -0.148 nan 8.280 nan 0.000 0.544 194 K N 1.394 121.964 120.400 0.283 0.000 2.221 194 K HA 0.810 5.132 4.320 0.003 0.000 0.258 194 K C -0.075 176.574 176.600 0.083 0.000 0.944 194 K CA -0.744 55.643 56.287 0.166 0.000 0.823 194 K CB 3.089 35.624 32.500 0.059 0.000 1.113 194 K HN 0.482 nan 8.250 nan 0.000 0.431 195 A N 0.983 123.730 122.820 -0.120 0.000 2.568 195 A HA 0.728 5.049 4.320 0.003 0.000 0.291 195 A C -1.215 176.101 177.584 -0.446 0.000 1.159 195 A CA -0.706 51.122 52.037 -0.348 0.000 0.679 195 A CB 1.315 19.855 19.000 -0.767 0.000 1.285 195 A HN 0.425 nan 8.150 nan 0.000 0.428 196 V N -1.809 117.802 119.914 -0.506 0.000 2.735 196 V HA 0.754 4.876 4.120 0.003 0.000 0.310 196 V C -0.611 174.992 176.094 -0.820 0.000 1.061 196 V CA -0.795 61.180 62.300 -0.541 0.000 0.913 196 V CB 1.507 33.120 31.823 -0.351 0.000 1.005 196 V HN 1.203 nan 8.190 nan 0.000 0.428 197 L N 4.972 125.715 121.223 -0.801 0.000 2.448 197 L HA 0.450 4.791 4.340 0.003 0.000 0.278 197 L C 0.669 177.309 176.870 -0.383 0.000 1.201 197 L CA 0.697 55.050 54.840 -0.811 0.000 1.036 197 L CB -0.565 41.134 42.059 -0.600 0.000 1.325 197 L HN 0.957 nan 8.230 nan 0.000 0.441 198 D N 1.051 121.312 120.400 -0.231 0.000 2.433 198 D HA 0.121 4.762 4.640 0.003 0.000 0.211 198 D C 0.202 176.570 176.300 0.112 0.000 1.114 198 D CA -0.082 53.909 54.000 -0.016 0.000 0.837 198 D CB 0.272 41.056 40.800 -0.025 0.000 0.984 198 D HN 0.237 nan 8.370 nan 0.000 0.505 199 K N 0.608 121.124 120.400 0.194 0.000 2.443 199 K HA 0.352 4.674 4.320 0.003 0.000 0.252 199 K C -1.811 174.908 176.600 0.199 0.000 0.933 199 K CA -0.615 55.785 56.287 0.189 0.000 0.792 199 K CB 2.236 34.834 32.500 0.164 0.000 1.185 199 K HN -0.174 nan 8.250 nan 0.000 0.425 200 D N 2.392 122.875 120.400 0.138 0.000 2.345 200 D HA 0.136 4.777 4.640 0.003 0.000 0.247 200 D C -0.252 176.123 176.300 0.126 0.000 1.108 200 D CA 0.787 54.870 54.000 0.138 0.000 0.894 200 D CB 0.433 41.296 40.800 0.106 0.000 1.203 200 D HN 0.707 nan 8.370 nan 0.000 0.430 201 N N 1.971 120.757 118.700 0.143 0.000 2.738 201 N HA -0.301 4.441 4.740 0.003 0.000 0.249 201 N C -0.451 175.110 175.510 0.085 0.000 1.047 201 N CA 0.440 53.558 53.050 0.113 0.000 0.707 201 N CB -0.753 37.785 38.487 0.084 0.000 0.937 201 N HN 0.434 nan 8.380 nan 0.000 0.545 202 A N -0.180 122.700 122.820 0.100 0.000 1.999 202 A HA 0.189 4.510 4.320 0.003 0.000 0.190 202 A C -0.309 177.209 177.584 -0.110 0.000 1.737 202 A CA 0.010 52.024 52.037 -0.039 0.000 1.257 202 A CB 0.226 19.145 19.000 -0.136 0.000 1.401 202 A HN 0.294 nan 8.150 nan 0.000 0.430 203 Y N 1.730 122.073 120.300 0.073 0.000 2.518 203 Y HA 0.429 4.981 4.550 0.003 0.000 0.344 203 Y C -2.605 173.482 175.900 0.312 0.000 0.982 203 Y CA -2.794 55.383 58.100 0.129 0.000 1.234 203 Y CB 0.351 38.715 38.460 -0.160 0.000 1.114 203 Y HN 0.145 nan 8.280 nan 0.000 0.515 204 P HA -0.043 nan 4.420 nan 0.000 0.267 204 P C 0.878 178.322 177.300 0.240 0.000 1.209 204 P CA 0.226 63.446 63.100 0.200 0.000 0.763 204 P CB 1.034 32.758 31.700 0.041 0.000 0.816 205 V N 4.326 124.269 119.914 0.048 0.000 2.380 205 V HA -0.277 3.845 4.120 0.003 0.000 0.251 205 V C 2.047 178.057 176.094 -0.140 0.000 1.063 205 V CA 2.405 64.613 62.300 -0.153 0.000 1.055 205 V CB -1.445 30.130 31.823 -0.412 0.000 0.657 205 V HN 0.670 nan 8.190 nan 0.000 0.455 206 E N -0.944 119.169 120.200 -0.145 0.000 2.472 206 E HA -0.153 4.198 4.350 0.003 0.000 0.200 206 E C 1.826 178.316 176.600 -0.184 0.000 1.046 206 E CA 1.385 57.688 56.400 -0.161 0.000 0.871 206 E CB -0.398 29.264 29.700 -0.064 0.000 0.806 206 E HN 0.630 nan 8.360 nan 0.000 0.533 207 C N -0.479 118.678 119.300 -0.239 0.000 2.609 207 C HA 0.267 4.728 4.460 0.003 0.000 0.305 207 C C 0.091 174.669 174.990 -0.686 0.000 1.319 207 C CA -0.568 58.103 59.018 -0.579 0.000 1.793 207 C CB -0.662 26.526 27.740 -0.920 0.000 2.260 207 C HN 0.467 nan 8.230 nan 0.000 0.535 208 W N 0.475 121.741 121.300 -0.057 0.000 2.736 208 W HA 0.614 5.276 4.660 0.002 0.000 0.335 208 W C -0.509 175.956 176.519 -0.090 0.000 1.059 208 W CA -0.699 56.596 57.345 -0.083 0.000 1.226 208 W CB 1.062 30.445 29.460 -0.128 0.000 1.416 208 W HN -0.106 nan 8.180 nan 0.000 0.505 209 V N 0.170 120.134 119.914 0.083 0.000 2.914 209 V HA 0.708 4.830 4.120 0.003 0.000 0.314 209 V C -2.541 173.452 176.094 -0.169 0.000 1.084 209 V CA -3.451 58.813 62.300 -0.060 0.000 0.963 209 V CB 1.679 33.450 31.823 -0.086 0.000 1.025 209 V HN 0.324 nan 8.190 nan 0.000 0.432 210 P HA 0.100 nan 4.420 nan 0.000 0.265 210 P C -0.895 176.227 177.300 -0.296 0.000 1.193 210 P CA 0.419 63.217 63.100 -0.503 0.000 0.765 210 P CB 0.457 31.453 31.700 -1.174 0.000 0.823 211 D N 4.378 124.676 120.400 -0.169 0.000 2.339 211 D HA 0.116 4.758 4.640 0.003 0.000 0.241 211 D C -1.328 175.012 176.300 0.067 0.000 1.183 211 D CA -2.360 51.620 54.000 -0.034 0.000 0.859 211 D CB 0.689 41.471 40.800 -0.030 0.000 1.067 211 D HN 0.187 nan 8.370 nan 0.000 0.484 212 P HA -0.078 nan 4.420 nan 0.000 0.231 212 P C 0.977 178.325 177.300 0.080 0.000 1.168 212 P CA 0.464 63.665 63.100 0.168 0.000 0.779 212 P CB 0.176 31.966 31.700 0.150 0.000 0.844 213 S N -1.850 113.879 115.700 0.049 0.000 2.522 213 S HA 0.057 4.528 4.470 0.003 0.000 0.227 213 S C 1.137 175.747 174.600 0.016 0.000 0.986 213 S CA 0.266 58.481 58.200 0.024 0.000 0.929 213 S CB -0.379 62.830 63.200 0.014 0.000 0.769 213 S HN 0.144 nan 8.310 nan 0.000 0.529 214 K N 0.275 120.689 120.400 0.023 0.000 2.041 214 K HA 0.402 4.724 4.320 0.003 0.000 0.277 214 K C -0.450 176.167 176.600 0.028 0.000 0.965 214 K CA -0.913 55.379 56.287 0.009 0.000 1.138 214 K CB -0.023 32.468 32.500 -0.015 0.000 3.194 214 K HN -0.039 nan 8.250 nan 0.000 1.085 215 N N 1.886 120.596 118.700 0.015 0.000 2.740 215 N HA -0.203 4.538 4.740 0.003 0.000 0.248 215 N C 0.385 175.901 175.510 0.011 0.000 1.062 215 N CA 0.958 54.030 53.050 0.037 0.000 0.704 215 N CB -0.792 37.791 38.487 0.160 0.000 0.968 215 N HN 0.618 nan 8.380 nan 0.000 0.547 216 E N 0.232 120.428 120.200 -0.008 0.000 2.204 216 E HA -0.107 4.245 4.350 0.003 0.000 0.194 216 E C 1.051 177.641 176.600 -0.016 0.000 0.989 216 E CA 0.933 57.323 56.400 -0.017 0.000 0.824 216 E CB 0.086 29.776 29.700 -0.015 0.000 0.756 216 E HN 0.290 nan 8.360 nan 0.000 0.477 217 N N -0.215 118.477 118.700 -0.013 0.000 2.238 217 N HA 0.070 4.811 4.740 0.003 0.000 0.222 217 N C -1.444 174.068 175.510 0.004 0.000 1.133 217 N CA 0.107 53.154 53.050 -0.004 0.000 0.854 217 N CB 0.885 39.368 38.487 -0.006 0.000 1.041 217 N HN -0.100 nan 8.380 nan 0.000 0.510 218 T N 0.137 114.691 114.554 -0.001 0.000 2.909 218 T HA 0.488 4.840 4.350 0.003 0.000 0.299 218 T C -1.019 173.658 174.700 -0.039 0.000 1.073 218 T CA -0.752 61.356 62.100 0.013 0.000 0.999 218 T CB 1.696 70.591 68.868 0.044 0.000 1.098 218 T HN -0.105 nan 8.240 nan 0.000 0.477 219 R N 2.431 122.895 120.500 -0.059 0.000 2.393 219 R HA 0.495 4.836 4.340 0.003 0.000 0.315 219 R C -1.274 174.798 176.300 -0.380 0.000 0.952 219 R CA -0.741 55.205 56.100 -0.257 0.000 0.842 219 R CB 0.892 31.137 30.300 -0.091 0.000 1.163 219 R HN 0.808 nan 8.270 nan 0.000 0.450 220 Y N 0.110 119.980 120.300 -0.716 0.000 2.536 220 Y HA 0.810 5.362 4.550 0.004 0.000 0.347 220 Y C -1.263 173.956 175.900 -1.136 0.000 1.000 220 Y CA -1.975 55.674 58.100 -0.751 0.000 1.051 220 Y CB 1.437 39.772 38.460 -0.208 0.000 1.259 220 Y HN 0.319 nan 8.280 nan 0.000 0.468 221 F N 1.276 120.963 119.950 -0.439 0.000 2.573 221 F HA 0.789 5.317 4.527 0.002 0.000 0.316 221 F C 0.119 175.872 175.800 -0.078 0.000 1.148 221 F CA -1.116 56.723 58.000 -0.269 0.000 0.940 221 F CB 2.490 41.217 39.000 -0.455 0.000 1.214 221 F HN 0.950 nan 8.300 nan 0.000 0.448 222 G N 0.635 109.680 108.800 0.407 0.000 2.706 222 G HA2 0.631 4.592 3.960 0.003 0.000 0.297 222 G HA3 0.631 4.592 3.960 0.003 0.000 0.297 222 G C -1.698 173.417 174.900 0.358 0.000 1.403 222 G CA -0.857 44.503 45.100 0.434 0.000 0.954 222 G HN 0.470 nan 8.290 nan 0.000 0.500 223 T N 1.002 115.705 114.554 0.247 0.000 2.881 223 T HA 0.398 4.750 4.350 0.003 0.000 0.291 223 T C -1.556 173.420 174.700 0.460 0.000 0.990 223 T CA -0.285 62.011 62.100 0.326 0.000 0.976 223 T CB 1.225 70.232 68.868 0.232 0.000 0.970 223 T HN 0.484 nan 8.240 nan 0.000 0.438 224 Y N 2.812 123.375 120.300 0.438 0.000 2.330 224 Y HA 0.592 5.143 4.550 0.002 0.000 0.336 224 Y C -0.332 175.714 175.900 0.244 0.000 1.036 224 Y CA -0.429 57.918 58.100 0.413 0.000 1.125 224 Y CB 1.161 39.788 38.460 0.277 0.000 1.194 224 Y HN 0.548 nan 8.280 nan 0.000 0.469 225 T N 5.254 119.461 114.554 -0.577 0.000 2.841 225 T HA 0.609 4.960 4.350 0.003 0.000 0.285 225 T C -0.155 174.048 174.700 -0.827 0.000 0.991 225 T CA -0.587 61.216 62.100 -0.494 0.000 0.966 225 T CB 1.245 70.034 68.868 -0.133 0.000 0.962 225 T HN 0.950 nan 8.240 nan 0.000 0.438 226 G N 0.476 108.950 108.800 -0.543 0.000 2.432 226 G HA2 0.763 4.725 3.960 0.003 0.000 0.331 226 G HA3 0.763 4.725 3.960 0.003 0.000 0.331 226 G C -0.146 174.748 174.900 -0.011 0.000 1.170 226 G CA -0.721 44.266 45.100 -0.188 0.000 0.943 226 G HN 1.089 nan 8.290 nan 0.000 0.483 227 G N 0.980 109.811 108.800 0.052 0.000 2.634 227 G HA2 0.213 4.175 3.960 0.003 0.000 0.568 227 G HA3 0.213 4.175 3.960 0.003 0.000 0.568 227 G C 0.360 175.288 174.900 0.045 0.000 1.495 227 G CA 0.225 45.354 45.100 0.049 0.000 0.903 227 G HN 0.812 nan 8.290 nan 0.000 0.646 228 E N 0.887 121.109 120.200 0.035 0.000 2.347 228 E HA -0.073 4.278 4.350 0.003 0.000 0.196 228 E C 0.799 177.404 176.600 0.009 0.000 1.008 228 E CA 0.897 57.306 56.400 0.015 0.000 0.852 228 E CB 0.080 29.777 29.700 -0.005 0.000 0.783 228 E HN 0.395 nan 8.360 nan 0.000 0.505 229 N N 1.021 119.729 118.700 0.015 0.000 2.214 229 N HA 0.101 4.842 4.740 0.003 0.000 0.214 229 N C -0.346 175.175 175.510 0.019 0.000 1.132 229 N CA -0.066 52.991 53.050 0.012 0.000 0.856 229 N CB 1.326 39.819 38.487 0.010 0.000 1.020 229 N HN -0.044 nan 8.380 nan 0.000 0.509 230 V N 3.707 123.636 119.914 0.025 0.000 2.493 230 V HA 0.076 4.197 4.120 0.003 0.000 0.292 230 V C -2.046 174.068 176.094 0.033 0.000 1.016 230 V CA -0.820 61.495 62.300 0.026 0.000 1.097 230 V CB 0.406 32.241 31.823 0.020 0.000 0.947 230 V HN 0.005 nan 8.190 nan 0.000 0.479 231 P HA 0.245 nan 4.420 nan 0.000 0.282 231 P C -2.438 174.879 177.300 0.028 0.000 1.274 231 P CA -1.503 61.612 63.100 0.026 0.000 0.770 231 P CB 0.013 31.723 31.700 0.016 0.000 0.867 232 P HA 0.022 nan 4.420 nan 0.000 0.267 232 P C -0.735 176.549 177.300 -0.026 0.000 1.205 232 P CA 0.364 63.488 63.100 0.039 0.000 0.765 232 P CB 0.462 32.203 31.700 0.069 0.000 0.828 233 V N 5.275 125.144 119.914 -0.075 0.000 2.376 233 V HA 0.354 4.476 4.120 0.003 0.000 0.287 233 V C 0.120 176.022 176.094 -0.321 0.000 1.015 233 V CA -0.395 61.797 62.300 -0.181 0.000 0.834 233 V CB 1.263 33.003 31.823 -0.139 0.000 1.001 233 V HN 0.383 nan 8.190 nan 0.000 0.428 234 L N 5.288 126.282 121.223 -0.382 0.000 2.376 234 L HA 0.611 4.952 4.340 0.003 0.000 0.275 234 L C -0.599 176.031 176.870 -0.400 0.000 0.987 234 L CA -0.579 54.041 54.840 -0.366 0.000 0.828 234 L CB 1.795 43.723 42.059 -0.218 0.000 1.249 234 L HN 0.584 nan 8.230 nan 0.000 0.409 235 H N 4.800 123.811 119.070 -0.097 0.000 2.463 235 H HA 0.620 5.178 4.556 0.004 0.000 0.332 235 H C -0.446 174.832 175.328 -0.084 0.000 1.127 235 H CA -0.457 55.545 56.048 -0.077 0.000 1.238 235 H CB 2.468 32.187 29.762 -0.072 0.000 1.478 235 H HN 0.530 nan 8.280 nan 0.000 0.499 236 I N -0.620 119.979 120.570 0.049 0.000 2.608 236 I HA 0.694 4.865 4.170 0.003 0.000 0.295 236 I C -0.434 175.677 176.117 -0.010 0.000 1.049 236 I CA -0.671 60.626 61.300 -0.005 0.000 1.063 236 I CB 2.744 40.731 38.000 -0.022 0.000 1.248 236 I HN 0.458 nan 8.210 nan 0.000 0.424 237 T N 2.207 116.739 114.554 -0.035 0.000 2.770 237 T HA 0.279 4.630 4.350 0.003 0.000 0.323 237 T C -1.045 173.622 174.700 -0.053 0.000 1.683 237 T CA -0.602 61.473 62.100 -0.041 0.000 1.024 237 T CB 1.413 70.256 68.868 -0.043 0.000 1.557 237 T HN 0.927 nan 8.240 nan 0.000 0.494 238 N N 0.639 119.309 118.700 -0.050 0.000 2.275 238 N HA 0.138 4.880 4.740 0.003 0.000 0.236 238 N C 0.811 176.295 175.510 -0.044 0.000 1.154 238 N CA 0.332 53.353 53.050 -0.049 0.000 0.866 238 N CB 0.275 38.732 38.487 -0.050 0.000 1.093 238 N HN 0.645 nan 8.380 nan 0.000 0.515 239 T N -4.707 109.818 114.554 -0.049 0.000 3.043 239 T HA 0.537 4.889 4.350 0.003 0.000 0.272 239 T C 0.421 175.088 174.700 -0.055 0.000 0.990 239 T CA -0.290 61.782 62.100 -0.047 0.000 0.897 239 T CB 0.137 68.980 68.868 -0.043 0.000 1.111 239 T HN 0.253 nan 8.240 nan 0.000 0.529 240 A N 1.449 124.228 122.820 -0.069 0.000 2.276 240 A HA 0.695 5.016 4.320 0.003 0.000 0.316 240 A C -0.106 177.422 177.584 -0.092 0.000 1.229 240 A CA -0.501 51.486 52.037 -0.083 0.000 0.851 240 A CB 0.693 19.632 19.000 -0.102 0.000 1.165 240 A HN 0.330 nan 8.150 nan 0.000 0.513 241 T N 1.917 116.423 114.554 -0.079 0.000 2.861 241 T HA 0.552 4.903 4.350 0.003 0.000 0.287 241 T C -0.280 174.378 174.700 -0.070 0.000 1.003 241 T CA -0.297 61.760 62.100 -0.072 0.000 0.977 241 T CB 1.575 70.416 68.868 -0.044 0.000 0.996 241 T HN 0.532 nan 8.240 nan 0.000 0.448 242 T N 2.544 117.057 114.554 -0.069 0.000 2.771 242 T HA 0.449 4.801 4.350 0.003 0.000 0.281 242 T C 0.254 174.968 174.700 0.022 0.000 0.982 242 T CA -0.522 61.547 62.100 -0.051 0.000 0.978 242 T CB 0.886 69.690 68.868 -0.107 0.000 0.930 242 T HN 0.364 nan 8.240 nan 0.000 0.447 243 V N 5.284 125.221 119.914 0.039 0.000 2.530 243 V HA 0.195 4.316 4.120 0.003 0.000 0.282 243 V C 1.036 177.197 176.094 0.111 0.000 1.048 243 V CA -0.139 62.202 62.300 0.068 0.000 0.997 243 V CB 0.899 32.754 31.823 0.054 0.000 0.987 243 V HN 0.849 nan 8.190 nan 0.000 0.477 244 L N 4.918 126.211 121.223 0.116 0.000 2.640 244 L HA 0.288 4.629 4.340 0.003 0.000 0.230 244 L C 0.459 177.384 176.870 0.091 0.000 1.123 244 L CA 0.081 55.001 54.840 0.134 0.000 0.900 244 L CB -0.010 42.132 42.059 0.139 0.000 1.146 244 L HN 0.478 nan 8.230 nan 0.000 0.484 245 L N 1.048 122.316 121.223 0.076 0.000 2.456 245 L HA 0.054 4.395 4.340 0.003 0.000 0.272 245 L C 0.376 177.270 176.870 0.040 0.000 1.189 245 L CA -0.387 54.486 54.840 0.054 0.000 0.846 245 L CB 0.102 42.192 42.059 0.051 0.000 1.111 245 L HN 0.167 nan 8.230 nan 0.000 0.475 246 D N 1.109 121.523 120.400 0.023 0.000 2.469 246 D HA 0.057 4.699 4.640 0.003 0.000 0.278 246 D C 0.671 176.976 176.300 0.009 0.000 1.231 246 D CA -0.458 53.546 54.000 0.007 0.000 1.075 246 D CB 0.436 41.232 40.800 -0.007 0.000 1.121 246 D HN 0.431 nan 8.370 nan 0.000 0.571 247 E N -1.319 118.881 120.200 0.000 0.000 2.204 247 E HA -0.136 4.216 4.350 0.003 0.000 0.195 247 E C 1.609 178.212 176.600 0.005 0.000 0.990 247 E CA 1.240 57.642 56.400 0.002 0.000 0.821 247 E CB -0.221 29.477 29.700 -0.003 0.000 0.750 247 E HN 0.380 nan 8.360 nan 0.000 0.477 248 Q N -1.106 118.697 119.800 0.004 0.000 2.360 248 Q HA 0.264 4.605 4.340 0.003 0.000 0.202 248 Q C 0.783 176.788 176.000 0.009 0.000 0.915 248 Q CA 0.596 56.402 55.803 0.004 0.000 0.943 248 Q CB 0.996 29.735 28.738 0.001 0.000 1.064 248 Q HN 0.315 nan 8.270 nan 0.000 0.511 249 G N -0.604 108.204 108.800 0.014 0.000 2.131 249 G HA2 -0.204 3.757 3.960 0.003 0.000 0.223 249 G HA3 -0.204 3.757 3.960 0.003 0.000 0.223 249 G C -0.269 174.644 174.900 0.022 0.000 0.990 249 G CA 0.038 45.150 45.100 0.020 0.000 0.671 249 G HN 0.171 nan 8.290 nan 0.000 0.521 250 V N 0.542 120.468 119.914 0.019 0.000 2.417 250 V HA 0.810 4.932 4.120 0.003 0.000 0.291 250 V C 1.099 177.211 176.094 0.030 0.000 1.024 250 V CA -0.139 62.174 62.300 0.021 0.000 0.861 250 V CB 1.446 33.276 31.823 0.012 0.000 0.985 250 V HN 0.679 nan 8.190 nan 0.000 0.436 251 G N 4.538 113.364 108.800 0.043 0.000 2.557 251 G HA2 0.565 4.527 3.960 0.003 0.000 0.292 251 G HA3 0.565 4.527 3.960 0.003 0.000 0.292 251 G C -2.845 172.085 174.900 0.051 0.000 1.237 251 G CA -1.682 43.451 45.100 0.055 0.000 0.978 251 G HN 0.554 nan 8.290 nan 0.000 0.498 252 P HA 0.112 nan 4.420 nan 0.000 0.264 252 P C -0.422 176.920 177.300 0.070 0.000 1.193 252 P CA 0.292 63.426 63.100 0.056 0.000 0.763 252 P CB 0.472 32.211 31.700 0.065 0.000 0.810 253 L N 4.061 125.319 121.223 0.059 0.000 2.264 253 L HA 0.282 4.624 4.340 0.003 0.000 0.289 253 L C 0.013 176.934 176.870 0.084 0.000 1.044 253 L CA -0.689 54.191 54.840 0.068 0.000 0.807 253 L CB 0.782 42.864 42.059 0.039 0.000 1.192 253 L HN 0.353 nan 8.230 nan 0.000 0.425 254 C N 3.951 123.325 119.300 0.123 0.000 2.345 254 C HA 0.142 4.604 4.460 0.003 0.000 0.349 254 C C 0.897 175.960 174.990 0.121 0.000 1.130 254 C CA -0.963 58.137 59.018 0.138 0.000 1.574 254 C CB -1.304 26.541 27.740 0.175 0.000 2.108 254 C HN 0.669 nan 8.230 nan 0.000 0.516 255 K N 2.460 122.921 120.400 0.101 0.000 2.436 255 K HA 0.325 4.646 4.320 0.003 0.000 0.275 255 K C 0.991 177.648 176.600 0.095 0.000 0.999 255 K CA 0.619 56.955 56.287 0.081 0.000 0.980 255 K CB 0.292 32.828 32.500 0.061 0.000 0.919 255 K HN 0.852 nan 8.250 nan 0.000 0.484 256 A N 3.607 126.470 122.820 0.072 0.000 2.783 256 A HA -0.206 4.115 4.320 0.003 0.000 0.292 256 A C -0.232 177.400 177.584 0.080 0.000 1.495 256 A CA 0.941 53.019 52.037 0.068 0.000 0.787 256 A CB -1.915 17.124 19.000 0.065 0.000 1.017 256 A HN 1.010 nan 8.150 nan 0.000 0.516 257 D N -1.379 119.089 120.400 0.112 0.000 2.686 257 D HA -0.147 4.495 4.640 0.003 0.000 0.235 257 D C -0.041 176.305 176.300 0.077 0.000 1.160 257 D CA 1.769 55.864 54.000 0.159 0.000 0.645 257 D CB -1.477 39.422 40.800 0.165 0.000 1.039 257 D HN 0.810 nan 8.370 nan 0.000 0.423 258 S N -0.074 115.663 115.700 0.062 0.000 2.557 258 S HA 0.618 5.090 4.470 0.003 0.000 0.291 258 S C -0.585 174.001 174.600 -0.022 0.000 1.116 258 S CA -0.774 57.407 58.200 -0.032 0.000 0.992 258 S CB 2.546 65.730 63.200 -0.026 0.000 1.028 258 S HN 0.247 nan 8.310 nan 0.000 0.484 259 L N 3.686 124.820 121.223 -0.149 0.000 2.333 259 L HA 0.622 4.964 4.340 0.003 0.000 0.280 259 L C -1.909 174.826 176.870 -0.224 0.000 1.004 259 L CA -0.348 54.434 54.840 -0.096 0.000 0.820 259 L CB 0.689 42.680 42.059 -0.114 0.000 1.247 259 L HN 0.632 nan 8.230 nan 0.000 0.416 260 Y N 4.370 124.620 120.300 -0.084 0.000 2.331 260 Y HA 0.580 5.131 4.550 0.002 0.000 0.338 260 Y C -0.039 175.762 175.900 -0.165 0.000 0.992 260 Y CA -0.647 57.388 58.100 -0.108 0.000 1.121 260 Y CB 1.852 40.265 38.460 -0.078 0.000 1.184 260 Y HN 0.445 nan 8.280 nan 0.000 0.469 261 V N 0.408 120.223 119.914 -0.166 0.000 2.448 261 V HA 0.796 4.917 4.120 0.003 0.000 0.295 261 V C -0.456 175.494 176.094 -0.240 0.000 1.025 261 V CA -0.707 61.330 62.300 -0.438 0.000 0.859 261 V CB 1.276 32.426 31.823 -1.123 0.000 0.988 261 V HN 0.680 nan 8.190 nan 0.000 0.431 262 S N 3.126 118.806 115.700 -0.032 0.000 2.536 262 S HA 0.993 5.465 4.470 0.003 0.000 0.298 262 S C -0.081 174.790 174.600 0.451 0.000 1.083 262 S CA -0.207 58.132 58.200 0.232 0.000 0.995 262 S CB 1.788 65.178 63.200 0.316 0.000 1.058 262 S HN 1.702 nan 8.310 nan 0.000 0.488 263 A N 1.505 124.644 122.820 0.532 0.000 2.606 263 A HA 0.853 5.174 4.320 0.003 0.000 0.293 263 A C -1.643 176.219 177.584 0.465 0.000 1.082 263 A CA -0.722 51.656 52.037 0.569 0.000 0.685 263 A CB 1.379 20.694 19.000 0.526 0.000 1.284 263 A HN 0.708 nan 8.150 nan 0.000 0.408 264 V N 1.388 121.532 119.914 0.383 0.000 2.711 264 V HA 0.505 4.627 4.120 0.003 0.000 0.304 264 V C -1.496 174.624 176.094 0.043 0.000 1.097 264 V CA -0.626 61.756 62.300 0.136 0.000 0.906 264 V CB 2.217 34.049 31.823 0.016 0.000 1.015 264 V HN 0.884 nan 8.190 nan 0.000 0.427 265 D N 4.695 125.092 120.400 -0.005 0.000 2.656 265 D HA 0.357 4.998 4.640 0.003 0.000 0.303 265 D C -0.281 175.904 176.300 -0.192 0.000 1.199 265 D CA -0.073 53.856 54.000 -0.118 0.000 0.797 265 D CB 1.508 42.386 40.800 0.131 0.000 1.170 265 D HN 0.414 nan 8.370 nan 0.000 0.509 266 I N 1.288 121.698 120.570 -0.267 0.000 2.406 266 I HA 0.023 4.194 4.170 0.003 0.000 0.293 266 I C 1.547 177.568 176.117 -0.160 0.000 1.101 266 I CA -0.328 60.888 61.300 -0.140 0.000 1.334 266 I CB 0.676 38.571 38.000 -0.175 0.000 1.421 266 I HN 0.258 nan 8.210 nan 0.000 0.513 267 C N 4.707 124.033 119.300 0.043 0.000 2.468 267 C HA 0.305 4.766 4.460 0.003 0.000 0.277 267 C C 1.367 176.488 174.990 0.219 0.000 1.400 267 C CA 0.614 59.746 59.018 0.190 0.000 1.770 267 C CB -1.410 26.457 27.740 0.211 0.000 1.905 267 C HN 1.061 nan 8.230 nan 0.000 0.519 268 G N -0.674 108.287 108.800 0.268 0.000 2.339 268 G HA2 0.246 4.208 3.960 0.003 0.000 0.275 268 G HA3 0.246 4.208 3.960 0.003 0.000 0.275 268 G C -1.771 173.312 174.900 0.305 0.000 1.323 268 G CA -0.856 44.418 45.100 0.291 0.000 0.927 268 G HN 0.095 nan 8.290 nan 0.000 0.486 269 L N 0.528 121.830 121.223 0.133 0.000 2.307 269 L HA 0.611 4.952 4.340 0.003 0.000 0.284 269 L C -0.398 176.517 176.870 0.074 0.000 1.023 269 L CA -0.729 54.111 54.840 0.001 0.000 0.810 269 L CB 1.771 43.711 42.059 -0.198 0.000 1.231 269 L HN 0.539 nan 8.230 nan 0.000 0.423 270 F N 2.264 122.192 119.950 -0.035 0.000 2.420 270 F HA 0.270 4.799 4.527 0.002 0.000 0.352 270 F C 0.272 176.038 175.800 -0.058 0.000 1.108 270 F CA -0.128 57.855 58.000 -0.029 0.000 1.162 270 F CB 0.997 39.993 39.000 -0.007 0.000 1.118 270 F HN 0.327 nan 8.300 nan 0.000 0.510 271 T N 6.820 120.917 114.554 -0.761 0.000 2.753 271 T HA 0.195 4.547 4.350 0.003 0.000 0.297 271 T C -0.017 174.159 174.700 -0.872 0.000 0.981 271 T CA -0.691 61.044 62.100 -0.610 0.000 0.956 271 T CB -0.016 68.639 68.868 -0.354 0.000 0.936 271 T HN 0.536 nan 8.240 nan 0.000 0.463 272 N N 1.858 120.224 118.700 -0.557 0.000 2.371 272 N HA 0.040 4.782 4.740 0.003 0.000 0.243 272 N C 1.548 176.933 175.510 -0.207 0.000 1.287 272 N CA 0.044 52.911 53.050 -0.305 0.000 0.911 272 N CB 0.750 39.202 38.487 -0.059 0.000 1.142 272 N HN 0.463 nan 8.380 nan 0.000 0.451 273 T N 0.260 114.746 114.554 -0.112 0.000 2.699 273 T HA -0.178 4.173 4.350 0.003 0.000 0.268 273 T C 1.891 176.548 174.700 -0.072 0.000 1.036 273 T CA 1.979 64.031 62.100 -0.079 0.000 1.147 273 T CB -0.286 68.561 68.868 -0.035 0.000 0.862 273 T HN 0.697 nan 8.240 nan 0.000 0.446 274 S N 0.373 116.037 115.700 -0.060 0.000 2.515 274 S HA 0.268 4.739 4.470 0.003 0.000 0.231 274 S C 1.955 176.516 174.600 -0.064 0.000 0.987 274 S CA 0.761 58.931 58.200 -0.050 0.000 0.936 274 S CB -0.356 62.823 63.200 -0.035 0.000 0.766 274 S HN 0.815 nan 8.310 nan 0.000 0.528 275 G N 0.276 109.021 108.800 -0.092 0.000 2.194 275 G HA2 -0.225 3.737 3.960 0.003 0.000 0.236 275 G HA3 -0.225 3.737 3.960 0.003 0.000 0.236 275 G C 0.193 175.029 174.900 -0.107 0.000 0.987 275 G CA 0.047 45.086 45.100 -0.102 0.000 0.635 275 G HN 0.600 nan 8.290 nan 0.000 0.520 276 T N 1.629 116.128 114.554 -0.092 0.000 2.930 276 T HA 0.503 4.854 4.350 0.003 0.000 0.306 276 T C 0.279 174.916 174.700 -0.105 0.000 1.045 276 T CA 0.509 62.560 62.100 -0.081 0.000 1.134 276 T CB 1.271 70.112 68.868 -0.045 0.000 0.961 276 T HN 0.475 nan 8.240 nan 0.000 0.545 277 Q N 1.334 121.066 119.800 -0.112 0.000 2.413 277 Q HA 0.529 4.870 4.340 0.003 0.000 0.276 277 Q C -0.807 175.120 176.000 -0.122 0.000 1.099 277 Q CA -1.025 54.693 55.803 -0.142 0.000 0.814 277 Q CB 2.303 30.913 28.738 -0.214 0.000 1.379 277 Q HN 0.661 nan 8.270 nan 0.000 0.436 278 Q N 0.340 120.097 119.800 -0.071 0.000 2.340 278 Q HA 0.367 4.709 4.340 0.003 0.000 0.276 278 Q C -1.395 174.606 176.000 0.002 0.000 1.048 278 Q CA -0.857 54.922 55.803 -0.039 0.000 0.832 278 Q CB 1.302 30.100 28.738 0.099 0.000 1.373 278 Q HN 0.520 nan 8.270 nan 0.000 0.409 279 W N 1.678 123.035 121.300 0.095 0.000 2.170 279 W HA 0.220 4.882 4.660 0.003 0.000 0.342 279 W C 0.636 177.207 176.519 0.086 0.000 1.294 279 W CA 0.082 57.479 57.345 0.087 0.000 1.246 279 W CB 0.526 30.027 29.460 0.068 0.000 1.156 279 W HN 0.260 nan 8.180 nan 0.000 0.572 280 K N 1.737 122.356 120.400 0.365 0.000 2.345 280 K HA 0.593 4.915 4.320 0.003 0.000 0.255 280 K C -0.328 176.379 176.600 0.177 0.000 0.934 280 K CA -0.504 55.912 56.287 0.215 0.000 0.801 280 K CB 1.566 34.173 32.500 0.179 0.000 1.137 280 K HN 0.686 nan 8.250 nan 0.000 0.424 281 G N 3.032 111.906 108.800 0.123 0.000 2.533 281 G HA2 0.722 4.684 3.960 0.003 0.000 0.304 281 G HA3 0.722 4.684 3.960 0.003 0.000 0.304 281 G C -1.306 173.647 174.900 0.089 0.000 1.263 281 G CA -0.603 44.554 45.100 0.096 0.000 0.964 281 G HN 0.459 nan 8.290 nan 0.000 0.479 282 L N 0.536 121.819 121.223 0.100 0.000 2.350 282 L HA 0.472 4.814 4.340 0.003 0.000 0.260 282 L C -2.348 174.593 176.870 0.118 0.000 1.015 282 L CA -2.169 52.730 54.840 0.099 0.000 0.821 282 L CB 3.136 45.256 42.059 0.103 0.000 1.370 282 L HN 0.291 nan 8.230 nan 0.000 0.416 283 P HA 0.164 nan 4.420 nan 0.000 0.269 283 P C -1.335 176.077 177.300 0.187 0.000 1.215 283 P CA -0.333 62.872 63.100 0.175 0.000 0.780 283 P CB 0.554 32.367 31.700 0.188 0.000 0.898 284 R N 1.946 122.572 120.500 0.210 0.000 2.534 284 R HA 0.410 4.751 4.340 0.003 0.000 0.301 284 R C -1.462 174.890 176.300 0.086 0.000 0.961 284 R CA -0.835 55.316 56.100 0.086 0.000 0.871 284 R CB 0.725 31.026 30.300 0.001 0.000 1.170 284 R HN 0.480 nan 8.270 nan 0.000 0.446 285 Y N 4.448 124.600 120.300 -0.248 0.000 2.323 285 Y HA 0.473 5.024 4.550 0.002 0.000 0.331 285 Y C -1.626 173.939 175.900 -0.558 0.000 1.092 285 Y CA -0.481 57.361 58.100 -0.431 0.000 1.150 285 Y CB 0.855 38.973 38.460 -0.570 0.000 1.200 285 Y HN 0.484 nan 8.280 nan 0.000 0.472 286 F N 4.568 123.910 119.950 -1.014 0.000 2.520 286 F HA 0.444 4.972 4.527 0.002 0.000 0.322 286 F C -0.678 174.472 175.800 -1.084 0.000 1.103 286 F CA -0.999 56.515 58.000 -0.811 0.000 0.926 286 F CB 2.047 40.803 39.000 -0.408 0.000 1.154 286 F HN 0.365 nan 8.300 nan 0.000 0.453 287 K N 3.928 124.014 120.400 -0.523 0.000 2.621 287 K HA 0.632 4.953 4.320 0.003 0.000 0.233 287 K C -1.896 174.626 176.600 -0.129 0.000 0.972 287 K CA -0.135 55.955 56.287 -0.329 0.000 0.988 287 K CB 0.348 32.743 32.500 -0.174 0.000 1.187 287 K HN 0.552 nan 8.250 nan 0.000 0.471 288 I N 2.697 123.211 120.570 -0.093 0.000 2.359 288 I HA 0.310 4.482 4.170 0.003 0.000 0.294 288 I C -0.077 176.023 176.117 -0.029 0.000 0.987 288 I CA -0.323 60.956 61.300 -0.034 0.000 1.225 288 I CB 2.190 40.177 38.000 -0.023 0.000 1.366 288 I HN 0.471 nan 8.210 nan 0.000 0.466 289 T N 7.149 121.714 114.554 0.018 0.000 2.837 289 T HA 0.733 5.085 4.350 0.003 0.000 0.285 289 T C -0.331 174.440 174.700 0.118 0.000 0.984 289 T CA -0.408 61.729 62.100 0.062 0.000 1.049 289 T CB 0.661 69.576 68.868 0.080 0.000 0.947 289 T HN 0.215 nan 8.240 nan 0.000 0.472 290 L N 3.414 124.725 121.223 0.147 0.000 2.381 290 L HA 0.705 5.046 4.340 0.003 0.000 0.268 290 L C 0.090 177.171 176.870 0.352 0.000 0.997 290 L CA -1.030 53.929 54.840 0.198 0.000 0.818 290 L CB 2.006 44.090 42.059 0.041 0.000 1.310 290 L HN 0.612 nan 8.230 nan 0.000 0.416 291 R N 0.653 121.317 120.500 0.274 0.000 2.807 291 R HA 0.645 4.986 4.340 0.003 0.000 0.276 291 R C -1.275 175.024 176.300 -0.003 0.000 0.979 291 R CA -1.070 55.026 56.100 -0.006 0.000 0.928 291 R CB 1.696 31.793 30.300 -0.338 0.000 1.191 291 R HN 0.368 nan 8.270 nan 0.000 0.471 292 K N 1.930 122.175 120.400 -0.258 0.000 2.297 292 K HA 0.195 4.517 4.320 0.003 0.000 0.286 292 K C -0.360 176.092 176.600 -0.247 0.000 1.053 292 K CA -0.266 55.782 56.287 -0.398 0.000 0.940 292 K CB 1.168 33.355 32.500 -0.520 0.000 1.019 292 K HN 0.439 nan 8.250 nan 0.000 0.475 293 R N 1.240 121.622 120.500 -0.196 0.000 2.686 293 R HA 0.191 4.532 4.340 0.003 0.000 0.286 293 R C -0.871 175.357 176.300 -0.121 0.000 0.969 293 R CA -0.509 55.515 56.100 -0.126 0.000 0.898 293 R CB 1.475 31.733 30.300 -0.070 0.000 1.183 293 R HN 0.762 nan 8.270 nan 0.000 0.456 294 S N 2.530 118.172 115.700 -0.096 0.000 2.537 294 S HA 0.557 5.029 4.470 0.003 0.000 0.275 294 S C 0.015 174.580 174.600 -0.058 0.000 1.272 294 S CA -0.574 57.578 58.200 -0.082 0.000 1.050 294 S CB 1.323 64.480 63.200 -0.072 0.000 0.961 294 S HN 0.490 nan 8.310 nan 0.000 0.496 295 V N -0.090 119.792 119.914 -0.053 0.000 3.078 295 V HA 0.641 4.762 4.120 0.003 0.000 0.311 295 V C -0.545 175.529 176.094 -0.033 0.000 1.138 295 V CA -1.462 60.816 62.300 -0.038 0.000 1.007 295 V CB 1.211 33.014 31.823 -0.032 0.000 1.045 295 V HN 0.923 nan 8.190 nan 0.000 0.432 296 K N 2.244 122.629 120.400 -0.026 0.000 2.355 296 K HA 0.401 4.723 4.320 0.003 0.000 0.270 296 K C -0.357 176.230 176.600 -0.021 0.000 1.003 296 K CA 0.129 56.403 56.287 -0.022 0.000 0.957 296 K CB 0.305 32.795 32.500 -0.018 0.000 0.939 296 K HN 0.830 nan 8.250 nan 0.000 0.482 297 N N 0.000 118.688 118.700 -0.020 0.000 1.763 297 N HA 0.000 4.742 4.740 0.003 0.000 0.220 297 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 297 N CB 0.000 38.475 38.487 -0.021 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667