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 2j4j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDNL IVLRQSIKEL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPR DATA SEQUENCE IYADVKLIPH LTTQDLRKIL EXXXXXXXXX XELLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.446 176.300 0.243 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.458 32.600 -0.236 0.000 1.302 2 N N 2.750 121.630 118.700 0.300 0.000 2.456 2 N HA 0.743 5.483 4.740 0.000 0.000 0.288 2 N C -1.065 174.644 175.510 0.333 0.000 1.059 2 N CA -0.282 53.004 53.050 0.394 0.000 0.946 2 N CB 2.214 40.945 38.487 0.407 0.000 1.150 2 N HN 0.741 nan 8.380 nan 0.000 0.479 3 I N 1.865 122.620 120.570 0.308 0.000 2.647 3 I HA 0.440 4.610 4.170 0.000 0.000 0.295 3 I C -1.341 174.816 176.117 0.066 0.000 1.078 3 I CA -0.810 60.561 61.300 0.119 0.000 1.048 3 I CB 1.514 39.478 38.000 -0.060 0.000 1.239 3 I HN 0.227 nan 8.210 nan 0.000 0.421 4 I N 7.355 127.913 120.570 -0.019 0.000 2.404 4 I HA 0.362 4.532 4.170 0.000 0.000 0.293 4 I C -0.803 175.274 176.117 -0.067 0.000 0.992 4 I CA -0.802 60.465 61.300 -0.055 0.000 1.149 4 I CB 1.514 39.436 38.000 -0.131 0.000 1.315 4 I HN 0.352 nan 8.210 nan 0.000 0.446 5 L N 6.893 128.080 121.223 -0.060 0.000 2.298 5 L HA 0.439 4.779 4.340 0.000 0.000 0.284 5 L C -0.264 176.553 176.870 -0.088 0.000 1.013 5 L CA -0.736 54.060 54.840 -0.074 0.000 0.824 5 L CB 0.993 43.011 42.059 -0.069 0.000 1.221 5 L HN 0.503 nan 8.230 nan 0.000 0.418 6 K N 5.918 126.265 120.400 -0.089 0.000 2.227 6 K HA 0.499 4.819 4.320 0.000 0.000 0.280 6 K C -1.113 175.441 176.600 -0.077 0.000 1.041 6 K CA -0.215 56.018 56.287 -0.089 0.000 0.905 6 K CB 0.496 32.946 32.500 -0.085 0.000 1.068 6 K HN 0.511 nan 8.250 nan 0.000 0.470 7 I N 3.809 124.324 120.570 -0.091 0.000 2.328 7 I HA 0.153 4.323 4.170 0.000 0.000 0.287 7 I C 0.220 176.337 176.117 0.000 0.000 1.012 7 I CA -0.529 60.682 61.300 -0.149 0.000 1.195 7 I CB 0.624 38.402 38.000 -0.370 0.000 1.350 7 I HN 0.734 nan 8.210 nan 0.000 0.464 8 S N 4.210 119.951 115.700 0.068 0.000 2.561 8 S HA 0.067 4.537 4.470 0.000 0.000 0.294 8 S C 1.635 176.367 174.600 0.219 0.000 1.294 8 S CA 0.469 58.763 58.200 0.156 0.000 1.055 8 S CB 0.784 64.150 63.200 0.278 0.000 0.819 8 S HN 0.884 nan 8.310 nan 0.000 0.503 9 G N 3.870 112.805 108.800 0.225 0.000 2.462 9 G HA2 -0.189 3.771 3.960 0.000 0.000 0.220 9 G HA3 -0.189 3.771 3.960 0.000 0.000 0.220 9 G C 1.331 176.413 174.900 0.303 0.000 1.121 9 G CA 0.777 46.062 45.100 0.310 0.000 0.758 9 G HN 0.834 nan 8.290 nan 0.000 0.559 10 K N -0.506 120.029 120.400 0.224 0.000 2.211 10 K HA -0.063 4.257 4.320 0.000 0.000 0.204 10 K C 1.991 178.635 176.600 0.074 0.000 1.047 10 K CA 0.925 57.330 56.287 0.197 0.000 0.935 10 K CB -0.308 32.352 32.500 0.267 0.000 0.728 10 K HN 0.401 nan 8.250 nan 0.000 0.452 11 F N 0.482 120.190 119.950 -0.403 0.000 2.161 11 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 11 F C 1.369 176.745 175.800 -0.707 0.000 1.089 11 F CA 1.470 58.851 58.000 -1.031 0.000 1.282 11 F CB -0.025 38.154 39.000 -1.369 0.000 1.010 11 F HN -0.090 nan 8.300 nan 0.000 0.485 12 F N 0.138 120.105 119.950 0.028 0.000 2.569 12 F HA -0.016 4.511 4.527 -0.000 0.000 0.295 12 F C 1.986 177.760 175.800 -0.043 0.000 1.115 12 F CA 0.456 58.454 58.000 -0.003 0.000 1.450 12 F CB -0.569 38.484 39.000 0.088 0.000 1.107 12 F HN -0.108 nan 8.300 nan 0.000 0.563 13 D N 0.588 121.057 120.400 0.114 0.000 2.178 13 D HA -0.141 4.499 4.640 0.000 0.000 0.202 13 D C 1.830 178.134 176.300 0.007 0.000 0.974 13 D CA 1.014 55.057 54.000 0.072 0.000 0.841 13 D CB -0.347 40.502 40.800 0.082 0.000 0.953 13 D HN 0.381 nan 8.370 nan 0.000 0.478 14 E N 0.323 120.483 120.200 -0.067 0.000 2.265 14 E HA -0.140 4.210 4.350 0.000 0.000 0.196 14 E C 0.053 176.599 176.600 -0.089 0.000 0.996 14 E CA 0.432 56.779 56.400 -0.088 0.000 0.832 14 E CB 0.010 29.619 29.700 -0.152 0.000 0.756 14 E HN 0.070 nan 8.360 nan 0.000 0.491 15 D N 1.013 121.358 120.400 -0.092 0.000 2.697 15 D HA -0.181 4.459 4.640 0.000 0.000 0.235 15 D C -1.214 175.037 176.300 -0.082 0.000 1.167 15 D CA 0.529 54.496 54.000 -0.055 0.000 0.656 15 D CB -1.184 39.610 40.800 -0.010 0.000 1.025 15 D HN 0.089 nan 8.370 nan 0.000 0.419 16 N N -0.048 118.558 118.700 -0.157 0.000 2.448 16 N HA 0.266 5.006 4.740 0.000 0.000 0.279 16 N C 0.766 176.172 175.510 -0.173 0.000 1.025 16 N CA -0.546 52.413 53.050 -0.152 0.000 0.898 16 N CB 1.754 40.136 38.487 -0.176 0.000 1.303 16 N HN -0.037 nan 8.380 nan 0.000 0.495 17 V N 3.201 123.059 119.914 -0.094 0.000 2.380 17 V HA -0.237 3.883 4.120 0.000 0.000 0.251 17 V C 1.088 177.137 176.094 -0.074 0.000 1.063 17 V CA 2.199 64.462 62.300 -0.063 0.000 1.055 17 V CB -0.197 31.612 31.823 -0.024 0.000 0.657 17 V HN 0.664 nan 8.190 nan 0.000 0.455 18 D N -0.085 120.265 120.400 -0.083 0.000 2.117 18 D HA -0.155 4.485 4.640 0.000 0.000 0.197 18 D C 1.944 178.195 176.300 -0.082 0.000 0.987 18 D CA 1.463 55.428 54.000 -0.058 0.000 0.829 18 D CB -0.552 40.222 40.800 -0.043 0.000 0.961 18 D HN 0.465 nan 8.370 nan 0.000 0.460 19 N N 0.932 119.492 118.700 -0.232 0.000 2.037 19 N HA -0.146 4.594 4.740 0.000 0.000 0.196 19 N C 2.097 177.558 175.510 -0.081 0.000 1.034 19 N CA 0.635 53.426 53.050 -0.432 0.000 0.861 19 N CB -0.706 36.928 38.487 -1.420 0.000 1.039 19 N HN 0.229 nan 8.380 nan 0.000 0.427 20 L N 0.378 121.542 121.223 -0.099 0.000 2.017 20 L HA -0.123 4.217 4.340 0.000 0.000 0.208 20 L C 2.169 179.115 176.870 0.127 0.000 1.073 20 L CA 0.890 55.816 54.840 0.144 0.000 0.745 20 L CB -0.389 41.723 42.059 0.089 0.000 0.894 20 L HN 0.148 nan 8.230 nan 0.000 0.432 21 I N -1.111 119.497 120.570 0.062 0.000 2.127 21 I HA -0.322 3.848 4.170 0.000 0.000 0.241 21 I C 2.524 178.684 176.117 0.071 0.000 1.075 21 I CA 1.304 62.639 61.300 0.058 0.000 1.334 21 I CB -0.345 37.674 38.000 0.032 0.000 1.040 21 I HN 0.032 nan 8.210 nan 0.000 0.405 22 V N 0.678 120.639 119.914 0.078 0.000 2.490 22 V HA -0.237 3.883 4.120 0.000 0.000 0.250 22 V C 2.253 178.405 176.094 0.098 0.000 1.061 22 V CA 1.731 64.083 62.300 0.086 0.000 1.064 22 V CB -0.108 31.774 31.823 0.098 0.000 0.670 22 V HN 0.358 nan 8.190 nan 0.000 0.461 23 L N 0.223 121.527 121.223 0.136 0.000 2.027 23 L HA -0.083 4.257 4.340 0.000 0.000 0.206 23 L C 2.536 179.442 176.870 0.060 0.000 1.074 23 L CA 2.065 56.952 54.840 0.078 0.000 0.745 23 L CB -1.029 41.068 42.059 0.062 0.000 0.898 23 L HN 0.204 nan 8.230 nan 0.000 0.433 24 R N -0.559 119.989 120.500 0.081 0.000 2.094 24 R HA -0.240 4.100 4.340 0.000 0.000 0.239 24 R C 2.301 178.636 176.300 0.058 0.000 1.137 24 R CA 2.437 58.580 56.100 0.071 0.000 0.943 24 R CB -0.429 29.917 30.300 0.077 0.000 0.850 24 R HN 0.583 nan 8.270 nan 0.000 0.433 25 Q N -0.540 119.293 119.800 0.056 0.000 2.096 25 Q HA -0.209 4.131 4.340 0.000 0.000 0.208 25 Q C 2.168 178.194 176.000 0.044 0.000 0.993 25 Q CA 2.297 58.129 55.803 0.048 0.000 0.862 25 Q CB -0.272 28.494 28.738 0.046 0.000 0.915 25 Q HN 0.295 nan 8.270 nan 0.000 0.416 26 S N -0.116 115.608 115.700 0.040 0.000 2.382 26 S HA -0.130 4.340 4.470 0.000 0.000 0.228 26 S C 1.851 176.466 174.600 0.025 0.000 1.027 26 S CA 0.845 59.061 58.200 0.026 0.000 0.991 26 S CB -0.062 63.147 63.200 0.015 0.000 0.823 26 S HN 0.247 nan 8.310 nan 0.000 0.469 27 I N 1.743 122.333 120.570 0.034 0.000 2.233 27 I HA -0.045 4.125 4.170 0.000 0.000 0.243 27 I C 2.401 178.554 176.117 0.061 0.000 1.093 27 I CA 1.203 62.530 61.300 0.046 0.000 1.380 27 I CB -1.408 36.624 38.000 0.053 0.000 1.067 27 I HN 0.353 nan 8.210 nan 0.000 0.413 28 K N 0.664 121.099 120.400 0.057 0.000 2.059 28 K HA -0.265 4.055 4.320 0.000 0.000 0.212 28 K C 2.053 178.691 176.600 0.063 0.000 1.050 28 K CA 1.896 58.218 56.287 0.058 0.000 0.927 28 K CB -0.233 32.298 32.500 0.051 0.000 0.714 28 K HN 0.386 nan 8.250 nan 0.000 0.447 29 E N 1.083 121.319 120.200 0.060 0.000 2.047 29 E HA -0.151 4.199 4.350 0.000 0.000 0.191 29 E C 2.162 178.820 176.600 0.098 0.000 0.987 29 E CA 0.709 57.149 56.400 0.067 0.000 0.799 29 E CB -0.003 29.729 29.700 0.053 0.000 0.752 29 E HN 0.185 nan 8.360 nan 0.000 0.449 30 L N 0.595 121.875 121.223 0.095 0.000 2.043 30 L HA -0.261 4.079 4.340 0.000 0.000 0.212 30 L C 2.645 179.668 176.870 0.255 0.000 1.075 30 L CA 1.316 56.254 54.840 0.164 0.000 0.752 30 L CB -0.508 41.577 42.059 0.044 0.000 0.891 30 L HN 0.242 nan 8.230 nan 0.000 0.432 31 A N -0.087 122.830 122.820 0.162 0.000 1.865 31 A HA -0.264 4.056 4.320 0.000 0.000 0.217 31 A C 1.922 179.568 177.584 0.103 0.000 1.191 31 A CA 2.169 54.284 52.037 0.131 0.000 0.623 31 A CB -0.658 18.394 19.000 0.088 0.000 0.826 31 A HN 0.400 nan 8.150 nan 0.000 0.444 32 D N 0.082 120.536 120.400 0.089 0.000 2.218 32 D HA -0.098 4.542 4.640 0.000 0.000 0.204 32 D C 1.028 177.369 176.300 0.069 0.000 0.976 32 D CA 0.850 54.890 54.000 0.066 0.000 0.853 32 D CB -0.481 40.353 40.800 0.057 0.000 0.939 32 D HN 0.548 nan 8.370 nan 0.000 0.481 33 N N -0.214 118.556 118.700 0.117 0.000 2.313 33 N HA 0.111 4.851 4.740 0.000 0.000 0.207 33 N C 0.875 176.390 175.510 0.008 0.000 1.141 33 N CA 0.377 53.492 53.050 0.110 0.000 0.830 33 N CB 1.062 39.682 38.487 0.221 0.000 1.008 33 N HN 0.149 nan 8.380 nan 0.000 0.481 34 G N 0.876 109.674 108.800 -0.002 0.000 2.141 34 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 34 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 34 G C -0.148 174.648 174.900 -0.174 0.000 0.982 34 G CA -0.338 44.698 45.100 -0.108 0.000 0.662 34 G HN 0.261 nan 8.290 nan 0.000 0.527 35 F N 1.148 121.124 119.950 0.043 0.000 2.394 35 F HA 0.578 5.105 4.527 0.000 0.000 0.340 35 F C 1.348 177.191 175.800 0.072 0.000 1.105 35 F CA -0.698 57.341 58.000 0.066 0.000 1.124 35 F CB 0.921 39.964 39.000 0.072 0.000 1.145 35 F HN -0.109 nan 8.300 nan 0.000 0.505 36 R N 2.257 122.934 120.500 0.296 0.000 2.308 36 R HA 0.544 4.884 4.340 0.000 0.000 0.305 36 R C -1.207 175.343 176.300 0.417 0.000 1.053 36 R CA -0.587 55.660 56.100 0.244 0.000 0.957 36 R CB 1.353 31.742 30.300 0.148 0.000 1.022 36 R HN 0.365 nan 8.270 nan 0.000 0.461 37 V N 1.913 122.040 119.914 0.354 0.000 2.495 37 V HA 0.526 4.646 4.120 0.000 0.000 0.298 37 V C 0.478 176.878 176.094 0.510 0.000 1.031 37 V CA -0.857 61.655 62.300 0.354 0.000 0.871 37 V CB 1.933 33.867 31.823 0.185 0.000 0.988 37 V HN 0.945 nan 8.190 nan 0.000 0.432 38 G N 3.870 112.941 108.800 0.451 0.000 2.420 38 G HA2 0.808 4.768 3.960 0.000 0.000 0.331 38 G HA3 0.808 4.768 3.960 0.000 0.000 0.331 38 G C -1.122 173.870 174.900 0.153 0.000 1.168 38 G CA -0.574 44.763 45.100 0.395 0.000 0.936 38 G HN 0.599 nan 8.290 nan 0.000 0.479 39 I N 0.898 121.541 120.570 0.120 0.000 2.545 39 I HA 0.394 4.564 4.170 0.000 0.000 0.292 39 I C -0.676 175.417 176.117 -0.041 0.000 1.040 39 I CA -1.057 60.252 61.300 0.015 0.000 1.068 39 I CB 2.590 40.599 38.000 0.015 0.000 1.251 39 I HN 0.093 nan 8.210 nan 0.000 0.424 40 V N 3.645 123.498 119.914 -0.101 0.000 2.487 40 V HA 0.484 4.604 4.120 0.000 0.000 0.298 40 V C 0.031 176.050 176.094 -0.126 0.000 1.028 40 V CA -0.560 61.645 62.300 -0.158 0.000 0.860 40 V CB 1.954 33.642 31.823 -0.225 0.000 0.991 40 V HN 0.856 nan 8.190 nan 0.000 0.427 41 T N 1.470 115.937 114.554 -0.144 0.000 2.824 41 T HA 0.734 5.084 4.350 0.000 0.000 0.280 41 T C 0.394 175.016 174.700 -0.129 0.000 0.995 41 T CA -0.308 61.733 62.100 -0.098 0.000 1.009 41 T CB 1.691 70.419 68.868 -0.233 0.000 0.955 41 T HN 0.886 nan 8.240 nan 0.000 0.452 42 G N 0.458 109.248 108.800 -0.017 0.000 2.599 42 G HA2 0.484 4.444 3.960 0.000 0.000 0.264 42 G HA3 0.484 4.444 3.960 0.000 0.000 0.264 42 G C 0.925 175.787 174.900 -0.063 0.000 1.200 42 G CA -0.525 44.560 45.100 -0.024 0.000 0.896 42 G HN 1.017 nan 8.290 nan 0.000 0.536 43 G N -1.176 107.600 108.800 -0.041 0.000 2.539 43 G HA2 0.425 4.385 3.960 0.000 0.000 0.215 43 G HA3 0.425 4.385 3.960 0.000 0.000 0.215 43 G C 1.218 176.131 174.900 0.023 0.000 1.141 43 G CA 0.954 46.029 45.100 -0.042 0.000 0.806 43 G HN 1.879 nan 8.290 nan 0.000 0.533 44 G N 0.085 108.928 108.800 0.071 0.000 2.564 44 G HA2 -0.239 3.721 3.960 0.000 0.000 0.273 44 G HA3 -0.239 3.721 3.960 0.000 0.000 0.273 44 G C 1.513 176.469 174.900 0.094 0.000 1.242 44 G CA 1.421 46.589 45.100 0.112 0.000 0.951 44 G HN 1.334 nan 8.290 nan 0.000 0.564 45 S N -1.729 114.033 115.700 0.103 0.000 2.446 45 S HA 0.014 4.484 4.470 0.000 0.000 0.225 45 S C 2.223 176.891 174.600 0.113 0.000 1.016 45 S CA 2.088 60.344 58.200 0.092 0.000 0.943 45 S CB -0.477 62.771 63.200 0.080 0.000 0.786 45 S HN 1.094 nan 8.310 nan 0.000 0.508 46 T N 3.084 117.714 114.554 0.127 0.000 2.684 46 T HA -0.050 4.300 4.350 0.000 0.000 0.267 46 T C 2.215 177.052 174.700 0.227 0.000 1.036 46 T CA 1.666 63.876 62.100 0.185 0.000 1.148 46 T CB -0.940 68.002 68.868 0.122 0.000 0.863 46 T HN 0.648 nan 8.240 nan 0.000 0.436 47 A N 1.744 124.640 122.820 0.126 0.000 1.883 47 A HA -0.162 4.158 4.320 0.000 0.000 0.217 47 A C 2.403 180.074 177.584 0.145 0.000 1.186 47 A CA 1.631 53.737 52.037 0.115 0.000 0.624 47 A CB -0.539 18.493 19.000 0.053 0.000 0.822 47 A HN 0.432 nan 8.150 nan 0.000 0.444 48 R N -1.103 119.464 120.500 0.113 0.000 2.092 48 R HA -0.106 4.234 4.340 0.000 0.000 0.231 48 R C 2.533 178.887 176.300 0.090 0.000 1.119 48 R CA 1.448 57.602 56.100 0.089 0.000 0.970 48 R CB -0.307 30.032 30.300 0.065 0.000 0.864 48 R HN 0.654 nan 8.270 nan 0.000 0.440 49 R N 0.112 120.673 120.500 0.102 0.000 2.073 49 R HA -0.186 4.154 4.340 0.000 0.000 0.234 49 R C 1.694 177.988 176.300 -0.010 0.000 1.134 49 R CA 1.649 57.769 56.100 0.033 0.000 0.952 49 R CB -0.351 29.954 30.300 0.008 0.000 0.850 49 R HN 0.188 nan 8.270 nan 0.000 0.433 50 Y N 0.666 120.988 120.300 0.036 0.000 2.200 50 Y HA -0.119 4.431 4.550 -0.000 0.000 0.290 50 Y C 2.186 178.113 175.900 0.046 0.000 1.137 50 Y CA 1.551 59.676 58.100 0.042 0.000 1.163 50 Y CB -0.143 38.350 38.460 0.055 0.000 0.988 50 Y HN 0.045 nan 8.280 nan 0.000 0.518 51 I N -0.037 120.648 120.570 0.192 0.000 2.163 51 I HA -0.351 3.819 4.170 0.000 0.000 0.243 51 I C 2.554 178.715 176.117 0.074 0.000 1.085 51 I CA 1.598 62.971 61.300 0.122 0.000 1.347 51 I CB -0.343 37.716 38.000 0.098 0.000 1.044 51 I HN 0.146 nan 8.210 nan 0.000 0.408 52 K N 0.895 121.325 120.400 0.050 0.000 2.026 52 K HA -0.230 4.090 4.320 0.000 0.000 0.208 52 K C 2.241 178.846 176.600 0.007 0.000 1.048 52 K CA 1.536 57.837 56.287 0.023 0.000 0.929 52 K CB -0.142 32.364 32.500 0.010 0.000 0.713 52 K HN 0.101 nan 8.250 nan 0.000 0.439 53 L N 0.948 122.161 121.223 -0.016 0.000 2.046 53 L HA -0.121 4.219 4.340 0.000 0.000 0.208 53 L C 2.245 179.113 176.870 -0.003 0.000 1.077 53 L CA 2.018 56.837 54.840 -0.035 0.000 0.747 53 L CB -0.542 41.456 42.059 -0.102 0.000 0.896 53 L HN 0.247 nan 8.230 nan 0.000 0.432 54 A N -0.657 122.181 122.820 0.030 0.000 1.898 54 A HA -0.239 4.081 4.320 0.000 0.000 0.216 54 A C 2.507 180.118 177.584 0.046 0.000 1.181 54 A CA 1.717 53.786 52.037 0.053 0.000 0.620 54 A CB -0.640 18.421 19.000 0.101 0.000 0.819 54 A HN 0.479 nan 8.150 nan 0.000 0.442 55 R N -0.059 120.469 120.500 0.046 0.000 2.091 55 R HA -0.166 4.174 4.340 0.000 0.000 0.238 55 R C 1.891 178.205 176.300 0.024 0.000 1.136 55 R CA 1.796 57.920 56.100 0.040 0.000 0.959 55 R CB -0.284 30.039 30.300 0.038 0.000 0.856 55 R HN 0.667 nan 8.270 nan 0.000 0.437 56 E N 0.251 120.460 120.200 0.015 0.000 2.265 56 E HA -0.164 4.186 4.350 0.000 0.000 0.196 56 E C 1.536 178.138 176.600 0.004 0.000 0.996 56 E CA 1.262 57.665 56.400 0.006 0.000 0.832 56 E CB -0.078 29.621 29.700 -0.002 0.000 0.756 56 E HN 0.608 nan 8.360 nan 0.000 0.491 57 I N -4.183 116.391 120.570 0.006 0.000 3.904 57 I HA 0.400 4.570 4.170 0.000 0.000 0.333 57 I C 0.986 177.106 176.117 0.005 0.000 1.361 57 I CA 0.231 61.533 61.300 0.002 0.000 1.116 57 I CB 0.408 38.407 38.000 -0.002 0.000 1.028 57 I HN 0.038 nan 8.210 nan 0.000 0.398 58 G N 2.187 110.995 108.800 0.013 0.000 2.136 58 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 58 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 58 G C 0.069 174.983 174.900 0.023 0.000 0.989 58 G CA 0.020 45.130 45.100 0.017 0.000 0.682 58 G HN 0.483 nan 8.290 nan 0.000 0.522 59 I N 1.716 122.305 120.570 0.032 0.000 2.556 59 I HA 0.385 4.555 4.170 0.000 0.000 0.284 59 I C 1.613 177.790 176.117 0.101 0.000 1.114 59 I CA 0.443 61.772 61.300 0.048 0.000 1.418 59 I CB 0.757 38.792 38.000 0.059 0.000 1.394 59 I HN 0.193 nan 8.210 nan 0.000 0.552 60 G N 3.811 112.701 108.800 0.150 0.000 2.636 60 G HA2 0.013 3.973 3.960 0.000 0.000 0.246 60 G HA3 0.013 3.973 3.960 0.000 0.000 0.246 60 G C 0.649 175.667 174.900 0.197 0.000 1.216 60 G CA -0.280 44.930 45.100 0.183 0.000 0.854 60 G HN 0.741 nan 8.290 nan 0.000 0.572 61 E N 0.541 120.810 120.200 0.115 0.000 2.153 61 E HA -0.101 4.249 4.350 0.000 0.000 0.194 61 E C 2.662 179.280 176.600 0.030 0.000 0.988 61 E CA 1.701 58.142 56.400 0.067 0.000 0.811 61 E CB -0.241 29.482 29.700 0.039 0.000 0.746 61 E HN 0.501 nan 8.360 nan 0.000 0.466 62 A N -0.479 122.327 122.820 -0.022 0.000 1.877 62 A HA -0.198 4.122 4.320 0.000 0.000 0.216 62 A C 1.941 179.377 177.584 -0.246 0.000 1.186 62 A CA 1.669 53.585 52.037 -0.203 0.000 0.620 62 A CB -0.922 17.836 19.000 -0.402 0.000 0.822 62 A HN 0.415 nan 8.150 nan 0.000 0.443 63 Y N 0.048 120.381 120.300 0.054 0.000 2.314 63 Y HA -0.002 4.548 4.550 -0.000 0.000 0.293 63 Y C 2.177 178.125 175.900 0.081 0.000 1.129 63 Y CA 0.925 59.069 58.100 0.073 0.000 1.201 63 Y CB -0.443 38.058 38.460 0.068 0.000 0.999 63 Y HN 0.158 nan 8.280 nan 0.000 0.541 64 L N -0.336 121.000 121.223 0.188 0.000 1.989 64 L HA -0.258 4.082 4.340 0.000 0.000 0.211 64 L C 2.003 178.929 176.870 0.092 0.000 1.071 64 L CA 1.513 56.433 54.840 0.134 0.000 0.749 64 L CB -0.575 41.544 42.059 0.101 0.000 0.890 64 L HN 0.164 nan 8.230 nan 0.000 0.431 65 D N 0.214 120.640 120.400 0.043 0.000 2.123 65 D HA -0.165 4.475 4.640 0.000 0.000 0.196 65 D C 2.406 178.708 176.300 0.003 0.000 0.992 65 D CA 1.194 55.197 54.000 0.006 0.000 0.833 65 D CB -0.172 40.610 40.800 -0.030 0.000 0.954 65 D HN 0.256 nan 8.370 nan 0.000 0.455 66 L N 0.169 121.406 121.223 0.023 0.000 2.083 66 L HA -0.149 4.191 4.340 0.000 0.000 0.209 66 L C 2.547 179.518 176.870 0.169 0.000 1.083 66 L CA 0.545 55.419 54.840 0.056 0.000 0.752 66 L CB -0.302 41.831 42.059 0.122 0.000 0.899 66 L HN 0.064 nan 8.230 nan 0.000 0.433 67 L N -0.599 120.745 121.223 0.202 0.000 2.046 67 L HA -0.143 4.197 4.340 0.000 0.000 0.208 67 L C 2.684 179.624 176.870 0.117 0.000 1.077 67 L CA 1.394 56.356 54.840 0.205 0.000 0.747 67 L CB -1.133 41.050 42.059 0.207 0.000 0.896 67 L HN 0.312 nan 8.230 nan 0.000 0.432 68 G N 0.263 109.106 108.800 0.073 0.000 2.440 68 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 68 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 68 G C 1.590 176.466 174.900 -0.040 0.000 1.154 68 G CA 0.751 45.864 45.100 0.022 0.000 0.767 68 G HN 0.282 nan 8.290 nan 0.000 0.552 69 I N -0.957 119.561 120.570 -0.088 0.000 2.179 69 I HA -0.171 3.999 4.170 0.000 0.000 0.242 69 I C 2.601 178.563 176.117 -0.259 0.000 1.088 69 I CA 1.052 62.222 61.300 -0.217 0.000 1.357 69 I CB -0.240 37.577 38.000 -0.305 0.000 1.051 69 I HN 0.269 nan 8.210 nan 0.000 0.409 70 W N 0.567 121.830 121.300 -0.062 0.000 2.363 70 W HA -0.168 4.492 4.660 -0.000 0.000 0.296 70 W C 2.741 179.186 176.519 -0.124 0.000 1.212 70 W CA 1.041 58.339 57.345 -0.078 0.000 1.260 70 W CB -0.344 29.066 29.460 -0.083 0.000 1.131 70 W HN 0.083 nan 8.180 nan 0.000 0.530 71 A N 0.379 123.228 122.820 0.048 0.000 1.908 71 A HA -0.284 4.036 4.320 0.000 0.000 0.218 71 A C 2.073 179.602 177.584 -0.090 0.000 1.181 71 A CA 2.598 54.606 52.037 -0.049 0.000 0.627 71 A CB -1.426 17.543 19.000 -0.052 0.000 0.818 71 A HN 0.285 nan 8.150 nan 0.000 0.445 72 S N -0.203 115.427 115.700 -0.117 0.000 2.399 72 S HA -0.192 4.279 4.470 0.000 0.000 0.231 72 S C 1.987 176.453 174.600 -0.223 0.000 1.022 72 S CA 1.305 59.389 58.200 -0.194 0.000 0.983 72 S CB -0.458 62.625 63.200 -0.195 0.000 0.803 72 S HN 0.614 nan 8.310 nan 0.000 0.480 73 R N 0.141 120.550 120.500 -0.152 0.000 2.115 73 R HA 0.131 4.471 4.340 0.000 0.000 0.226 73 R C 2.323 178.632 176.300 0.014 0.000 1.100 73 R CA 1.076 57.108 56.100 -0.114 0.000 0.980 73 R CB -0.596 29.687 30.300 -0.029 0.000 0.875 73 R HN 0.388 nan 8.270 nan 0.000 0.445 74 L N 1.586 122.843 121.223 0.057 0.000 2.042 74 L HA -0.184 4.156 4.340 0.000 0.000 0.210 74 L C 1.124 177.929 176.870 -0.108 0.000 1.076 74 L CA 1.891 56.758 54.840 0.045 0.000 0.749 74 L CB -0.601 41.458 42.059 -0.000 0.000 0.893 74 L HN 0.142 nan 8.230 nan 0.000 0.432 75 N N -0.633 117.883 118.700 -0.307 0.000 2.166 75 N HA -0.137 4.603 4.740 0.000 0.000 0.186 75 N C 1.850 177.073 175.510 -0.479 0.000 1.019 75 N CA 1.040 53.702 53.050 -0.646 0.000 0.856 75 N CB -0.280 37.396 38.487 -1.351 0.000 0.993 75 N HN 0.510 nan 8.380 nan 0.000 0.426 76 A N 0.608 123.199 122.820 -0.382 0.000 1.902 76 A HA -0.166 4.154 4.320 0.000 0.000 0.217 76 A C 1.662 178.994 177.584 -0.420 0.000 1.181 76 A CA 1.197 53.018 52.037 -0.359 0.000 0.623 76 A CB -0.884 17.872 19.000 -0.406 0.000 0.818 76 A HN 0.301 nan 8.150 nan 0.000 0.443 77 Y N -0.791 119.288 120.300 -0.369 0.000 2.181 77 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 77 Y C 2.250 177.697 175.900 -0.756 0.000 1.146 77 Y CA 1.385 59.064 58.100 -0.701 0.000 1.164 77 Y CB -0.618 37.439 38.460 -0.671 0.000 0.982 77 Y HN 0.333 nan 8.280 nan 0.000 0.515 78 L N -0.552 120.552 121.223 -0.198 0.000 1.989 78 L HA -0.195 4.145 4.340 0.000 0.000 0.211 78 L C 2.215 179.121 176.870 0.061 0.000 1.071 78 L CA 1.600 56.439 54.840 -0.003 0.000 0.749 78 L CB -1.013 41.100 42.059 0.089 0.000 0.890 78 L HN 0.054 nan 8.230 nan 0.000 0.431 79 V N -0.475 119.468 119.914 0.048 0.000 2.295 79 V HA -0.357 3.763 4.120 0.000 0.000 0.246 79 V C 2.613 178.735 176.094 0.047 0.000 1.049 79 V CA 2.241 64.599 62.300 0.096 0.000 1.024 79 V CB -0.580 31.301 31.823 0.095 0.000 0.648 79 V HN 0.608 nan 8.190 nan 0.000 0.447 80 M N -0.622 118.942 119.600 -0.060 0.000 2.106 80 M HA -0.230 4.250 4.480 0.000 0.000 0.259 80 M C 2.144 178.548 176.300 0.173 0.000 1.068 80 M CA 2.227 57.518 55.300 -0.015 0.000 1.100 80 M CB -0.291 32.219 32.600 -0.149 0.000 1.351 80 M HN 0.350 nan 8.290 nan 0.000 0.404 81 F N -0.456 119.550 119.950 0.092 0.000 2.293 81 F HA -0.184 4.343 4.527 0.000 0.000 0.300 81 F C 2.767 178.610 175.800 0.071 0.000 1.086 81 F CA 0.738 58.788 58.000 0.083 0.000 1.375 81 F CB -0.468 38.587 39.000 0.092 0.000 1.045 81 F HN 0.394 nan 8.300 nan 0.000 0.516 82 S N 0.394 116.244 115.700 0.250 0.000 2.481 82 S HA -0.067 4.403 4.470 0.000 0.000 0.231 82 S C 1.488 176.168 174.600 0.133 0.000 0.996 82 S CA 0.629 58.932 58.200 0.171 0.000 0.942 82 S CB -0.556 62.737 63.200 0.154 0.000 0.768 82 S HN 0.451 nan 8.310 nan 0.000 0.520 83 L N -0.084 121.220 121.223 0.135 0.000 2.554 83 L HA 0.134 4.474 4.340 0.000 0.000 0.225 83 L C 1.831 178.761 176.870 0.100 0.000 1.104 83 L CA -0.093 54.811 54.840 0.106 0.000 0.866 83 L CB -0.336 41.780 42.059 0.096 0.000 1.047 83 L HN 0.161 nan 8.230 nan 0.000 0.468 84 Q N 0.403 120.274 119.800 0.118 0.000 2.568 84 Q HA -0.407 3.933 4.340 0.000 0.000 0.445 84 Q C 1.252 177.295 176.000 0.072 0.000 0.761 84 Q CA 2.678 58.536 55.803 0.091 0.000 1.001 84 Q CB -1.215 27.561 28.738 0.064 0.000 1.716 84 Q HN 0.387 nan 8.270 nan 0.000 1.044 85 D N 0.276 120.711 120.400 0.057 0.000 2.234 85 D HA 0.087 4.727 4.640 0.000 0.000 0.205 85 D C 2.172 178.506 176.300 0.056 0.000 0.962 85 D CA 0.490 54.520 54.000 0.050 0.000 0.855 85 D CB -0.137 40.686 40.800 0.039 0.000 0.951 85 D HN 0.269 nan 8.370 nan 0.000 0.500 86 L N 0.258 121.517 121.223 0.060 0.000 2.131 86 L HA -0.035 4.305 4.340 0.000 0.000 0.210 86 L C 1.102 178.014 176.870 0.070 0.000 1.092 86 L CA 0.437 55.313 54.840 0.060 0.000 0.759 86 L CB -0.221 41.876 42.059 0.063 0.000 0.903 86 L HN -0.069 nan 8.230 nan 0.000 0.435 87 A N -1.472 121.399 122.820 0.085 0.000 2.312 87 A HA 0.289 4.609 4.320 0.000 0.000 0.326 87 A C -1.006 176.649 177.584 0.119 0.000 1.172 87 A CA -0.432 51.668 52.037 0.104 0.000 0.821 87 A CB 0.217 19.277 19.000 0.099 0.000 1.166 87 A HN 0.139 nan 8.150 nan 0.000 0.493 88 Y N 3.136 123.439 120.300 0.005 0.000 2.632 88 Y HA 0.171 4.721 4.550 -0.000 0.000 0.329 88 Y C 0.537 176.452 175.900 0.025 0.000 1.174 88 Y CA -0.217 57.862 58.100 -0.034 0.000 1.469 88 Y CB 0.464 38.854 38.460 -0.116 0.000 1.242 88 Y HN 0.542 nan 8.280 nan 0.000 0.540 89 M N 8.301 127.575 119.600 -0.543 0.000 3.586 89 M HA 0.100 4.580 4.480 0.000 0.000 0.225 89 M C -0.731 175.404 176.300 -0.274 0.000 1.428 89 M CA 0.578 55.723 55.300 -0.259 0.000 1.613 89 M CB -1.484 31.058 32.600 -0.096 0.000 1.063 89 M HN 0.676 nan 8.290 nan 0.000 0.593 90 H N -0.189 118.668 119.070 -0.355 0.000 3.087 90 H HA 0.342 4.898 4.556 0.000 0.000 0.348 90 H C -1.878 173.421 175.328 -0.049 0.000 1.092 90 H CA -0.392 55.574 56.048 -0.137 0.000 1.285 90 H CB 2.149 31.826 29.762 -0.141 0.000 1.875 90 H HN 0.059 nan 8.280 nan 0.000 0.512 91 V N 7.639 127.219 119.914 -0.557 0.000 2.334 91 V HA 0.197 4.317 4.120 0.000 0.000 0.267 91 V C -1.943 173.825 176.094 -0.544 0.000 1.040 91 V CA -1.305 60.669 62.300 -0.543 0.000 0.866 91 V CB 0.775 32.073 31.823 -0.875 0.000 1.019 91 V HN 0.572 nan 8.190 nan 0.000 0.468 92 P HA 0.142 nan 4.420 nan 0.000 0.271 92 P C -0.147 177.202 177.300 0.081 0.000 1.216 92 P CA -0.038 63.103 63.100 0.068 0.000 0.776 92 P CB 0.997 32.879 31.700 0.304 0.000 0.881 93 Q N 0.360 120.189 119.800 0.048 0.000 2.319 93 Q HA 0.115 4.455 4.340 0.000 0.000 0.209 93 Q C 0.587 176.548 176.000 -0.065 0.000 0.884 93 Q CA 0.241 56.051 55.803 0.013 0.000 0.938 93 Q CB 0.372 29.093 28.738 -0.029 0.000 1.098 93 Q HN 0.614 nan 8.270 nan 0.000 0.517 94 S N -1.516 113.971 115.700 -0.355 0.000 2.651 94 S HA 0.268 4.738 4.470 0.000 0.000 0.279 94 S C 0.365 174.171 174.600 -1.322 0.000 1.148 94 S CA -0.887 56.776 58.200 -0.894 0.000 0.837 94 S CB 1.050 64.021 63.200 -0.382 0.000 1.138 94 S HN 0.053 nan 8.310 nan 0.000 0.478 95 L N 1.135 121.528 121.223 -1.384 0.000 2.012 95 L HA -0.077 4.263 4.340 0.000 0.000 0.210 95 L C 2.247 179.015 176.870 -0.170 0.000 1.073 95 L CA 2.219 56.695 54.840 -0.606 0.000 0.748 95 L CB -1.394 40.502 42.059 -0.272 0.000 0.891 95 L HN 0.967 nan 8.230 nan 0.000 0.431 96 E N -0.162 119.934 120.200 -0.173 0.000 2.070 96 E HA -0.281 4.069 4.350 0.000 0.000 0.197 96 E C 1.951 178.546 176.600 -0.009 0.000 1.004 96 E CA 1.743 58.107 56.400 -0.060 0.000 0.805 96 E CB -0.093 29.569 29.700 -0.065 0.000 0.744 96 E HN 0.608 nan 8.360 nan 0.000 0.451 97 E N -0.011 120.177 120.200 -0.020 0.000 2.110 97 E HA -0.185 4.165 4.350 0.000 0.000 0.193 97 E C 1.880 178.566 176.600 0.144 0.000 0.988 97 E CA 0.734 57.181 56.400 0.079 0.000 0.804 97 E CB -0.191 29.590 29.700 0.135 0.000 0.745 97 E HN 0.219 nan 8.360 nan 0.000 0.458 98 F N 1.501 121.467 119.950 0.026 0.000 2.126 98 F HA -0.200 4.327 4.527 0.000 0.000 0.299 98 F C 1.966 177.856 175.800 0.150 0.000 1.096 98 F CA 1.309 59.383 58.000 0.123 0.000 1.255 98 F CB -0.114 38.958 39.000 0.121 0.000 0.997 98 F HN -0.101 nan 8.300 nan 0.000 0.479 99 I N 0.304 120.928 120.570 0.090 0.000 2.208 99 I HA -0.344 3.826 4.170 0.000 0.000 0.245 99 I C 2.617 178.722 176.117 -0.019 0.000 1.097 99 I CA 1.869 63.187 61.300 0.029 0.000 1.363 99 I CB -0.665 37.391 38.000 0.093 0.000 1.051 99 I HN 0.331 nan 8.210 nan 0.000 0.413 100 Q N 0.830 120.629 119.800 -0.003 0.000 2.050 100 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 100 Q C 1.706 177.704 176.000 -0.003 0.000 0.980 100 Q CA 2.035 57.832 55.803 -0.010 0.000 0.840 100 Q CB 0.047 28.797 28.738 0.019 0.000 0.898 100 Q HN 0.423 nan 8.270 nan 0.000 0.424 101 D N -0.191 120.217 120.400 0.013 0.000 2.144 101 D HA -0.188 4.452 4.640 0.000 0.000 0.199 101 D C 1.317 177.587 176.300 -0.051 0.000 0.984 101 D CA 0.777 54.767 54.000 -0.017 0.000 0.834 101 D CB -0.585 40.328 40.800 0.189 0.000 0.955 101 D HN 0.485 nan 8.370 nan 0.000 0.465 102 W N 1.385 122.435 121.300 -0.417 0.000 2.392 102 W HA -0.125 4.535 4.660 0.000 0.000 0.279 102 W C 1.674 178.064 176.519 -0.216 0.000 1.225 102 W CA 0.750 57.853 57.345 -0.403 0.000 1.233 102 W CB 0.039 29.108 29.460 -0.652 0.000 1.122 102 W HN -0.100 nan 8.180 nan 0.000 0.561 103 S N -0.136 115.477 115.700 -0.146 0.000 2.500 103 S HA -0.200 4.270 4.470 0.000 0.000 0.239 103 S C 0.739 175.076 174.600 -0.437 0.000 0.989 103 S CA 1.183 59.215 58.200 -0.281 0.000 0.951 103 S CB -0.402 62.611 63.200 -0.312 0.000 0.759 103 S HN 0.381 nan 8.310 nan 0.000 0.523 104 H N -0.247 118.584 119.070 -0.399 0.000 2.539 104 H HA 0.301 4.857 4.556 -0.000 0.000 0.267 104 H C 1.716 176.870 175.328 -0.290 0.000 0.982 104 H CA 0.359 56.190 56.048 -0.362 0.000 1.146 104 H CB -0.219 29.219 29.762 -0.540 0.000 1.382 104 H HN 0.372 nan 8.280 nan 0.000 0.577 105 G N 0.235 108.857 108.800 -0.296 0.000 2.189 105 G HA2 -0.334 3.626 3.960 0.000 0.000 0.267 105 G HA3 -0.334 3.626 3.960 0.000 0.000 0.267 105 G C 0.375 175.107 174.900 -0.281 0.000 0.975 105 G CA 0.534 45.446 45.100 -0.314 0.000 0.644 105 G HN 0.411 nan 8.290 nan 0.000 0.537 106 K N -0.690 119.572 120.400 -0.232 0.000 2.303 106 K HA 0.665 4.985 4.320 0.000 0.000 0.233 106 K C 0.560 177.079 176.600 -0.134 0.000 1.046 106 K CA -0.964 55.255 56.287 -0.113 0.000 0.895 106 K CB 1.823 34.344 32.500 0.035 0.000 1.220 106 K HN 0.004 nan 8.250 nan 0.000 0.470 107 V N 1.951 121.868 119.914 0.005 0.000 2.599 107 V HA 0.019 4.139 4.120 0.000 0.000 0.300 107 V C -0.150 176.058 176.094 0.189 0.000 1.034 107 V CA -0.007 62.359 62.300 0.111 0.000 1.115 107 V CB 0.717 32.612 31.823 0.120 0.000 0.934 107 V HN 0.343 nan 8.190 nan 0.000 0.485 108 V N 5.788 125.904 119.914 0.337 0.000 2.448 108 V HA 0.467 4.587 4.120 0.000 0.000 0.295 108 V C -0.203 176.073 176.094 0.303 0.000 1.025 108 V CA -0.560 61.956 62.300 0.358 0.000 0.859 108 V CB 1.931 34.041 31.823 0.478 0.000 0.988 108 V HN 0.609 nan 8.190 nan 0.000 0.431 109 V N 3.476 123.485 119.914 0.158 0.000 2.459 109 V HA 0.697 4.817 4.120 0.000 0.000 0.295 109 V C 0.078 176.158 176.094 -0.023 0.000 1.029 109 V CA -0.258 62.067 62.300 0.041 0.000 0.874 109 V CB 1.774 33.566 31.823 -0.052 0.000 0.985 109 V HN 0.927 nan 8.190 nan 0.000 0.438 110 T N 2.817 117.340 114.554 -0.051 0.000 2.906 110 T HA 0.765 5.115 4.350 0.000 0.000 0.295 110 T C 0.275 174.840 174.700 -0.224 0.000 1.061 110 T CA 0.335 62.377 62.100 -0.098 0.000 1.000 110 T CB 1.833 70.723 68.868 0.036 0.000 1.103 110 T HN 0.926 nan 8.240 nan 0.000 0.486 111 G N 1.078 109.721 108.800 -0.263 0.000 2.849 111 G HA2 0.652 4.612 3.960 0.000 0.000 0.174 111 G HA3 0.652 4.612 3.960 0.000 0.000 0.174 111 G C 0.531 175.186 174.900 -0.408 0.000 1.370 111 G CA -0.192 44.724 45.100 -0.307 0.000 1.040 111 G HN 0.983 nan 8.290 nan 0.000 0.582 112 G N -1.766 106.816 108.800 -0.364 0.000 2.667 112 G HA2 0.388 4.348 3.960 0.000 0.000 0.250 112 G HA3 0.388 4.348 3.960 0.000 0.000 0.250 112 G C -0.190 174.579 174.900 -0.218 0.000 1.212 112 G CA -0.116 44.753 45.100 -0.385 0.000 0.874 112 G HN 0.201 nan 8.290 nan 0.000 0.561 113 F N -1.334 118.506 119.950 -0.184 0.000 2.537 113 F HA 0.369 4.896 4.527 -0.000 0.000 0.275 113 F C 1.052 176.763 175.800 -0.150 0.000 0.947 113 F CA 0.062 57.965 58.000 -0.161 0.000 1.238 113 F CB -0.024 38.904 39.000 -0.120 0.000 1.071 113 F HN 0.406 nan 8.300 nan 0.000 0.749 114 Q N 0.436 120.277 119.800 0.069 0.000 2.320 114 Q HA 0.360 4.700 4.340 0.000 0.000 0.272 114 Q C -2.927 173.054 176.000 -0.031 0.000 1.023 114 Q CA -2.019 53.789 55.803 0.008 0.000 0.855 114 Q CB 2.823 31.580 28.738 0.032 0.000 1.367 114 Q HN -0.175 nan 8.270 nan 0.000 0.406 115 P HA 0.114 nan 4.420 nan 0.000 0.268 115 P C 0.222 177.498 177.300 -0.040 0.000 1.208 115 P CA 1.430 64.497 63.100 -0.056 0.000 0.777 115 P CB 0.479 32.132 31.700 -0.078 0.000 0.875 116 G N -0.079 108.700 108.800 -0.035 0.000 2.157 116 G HA2 -0.151 3.809 3.960 0.000 0.000 0.239 116 G HA3 -0.151 3.809 3.960 0.000 0.000 0.239 116 G C -0.126 174.758 174.900 -0.027 0.000 0.982 116 G CA 0.281 45.365 45.100 -0.026 0.000 0.650 116 G HN 0.819 nan 8.290 nan 0.000 0.527 117 Q N -0.673 119.105 119.800 -0.037 0.000 2.626 117 Q HA 0.774 5.114 4.340 0.000 0.000 0.300 117 Q C -0.159 175.805 176.000 -0.061 0.000 0.988 117 Q CA -0.197 55.579 55.803 -0.045 0.000 0.761 117 Q CB 1.306 30.016 28.738 -0.046 0.000 1.494 117 Q HN 0.889 nan 8.270 nan 0.000 0.439 118 S N -0.864 114.792 115.700 -0.072 0.000 2.747 118 S HA 0.352 4.822 4.470 0.000 0.000 0.300 118 S C 0.922 175.441 174.600 -0.135 0.000 1.121 118 S CA 0.129 58.278 58.200 -0.085 0.000 0.995 118 S CB 1.149 64.312 63.200 -0.061 0.000 1.113 118 S HN 0.824 nan 8.310 nan 0.000 0.547 119 T N -2.093 112.374 114.554 -0.145 0.000 3.007 119 T HA 0.055 4.405 4.350 0.000 0.000 0.270 119 T C 1.860 176.450 174.700 -0.183 0.000 1.107 119 T CA 0.833 62.811 62.100 -0.203 0.000 1.118 119 T CB -0.840 67.919 68.868 -0.181 0.000 0.889 119 T HN 0.856 nan 8.240 nan 0.000 0.506 120 A N 1.730 124.476 122.820 -0.124 0.000 1.930 120 A HA 0.370 4.690 4.320 0.000 0.000 0.217 120 A C 2.794 180.303 177.584 -0.125 0.000 1.175 120 A CA 1.565 53.537 52.037 -0.108 0.000 0.627 120 A CB -1.299 17.660 19.000 -0.068 0.000 0.815 120 A HN 0.703 nan 8.150 nan 0.000 0.443 121 A N -0.482 122.264 122.820 -0.123 0.000 1.898 121 A HA 0.018 4.338 4.320 0.000 0.000 0.216 121 A C 2.207 179.693 177.584 -0.162 0.000 1.181 121 A CA 1.686 53.654 52.037 -0.115 0.000 0.620 121 A CB -0.927 18.021 19.000 -0.087 0.000 0.819 121 A HN 0.374 nan 8.150 nan 0.000 0.442 122 V N 0.017 119.775 119.914 -0.260 0.000 2.287 122 V HA -0.297 3.823 4.120 0.000 0.000 0.248 122 V C 3.064 178.933 176.094 -0.374 0.000 1.053 122 V CA 2.053 64.085 62.300 -0.447 0.000 1.027 122 V CB -1.308 30.034 31.823 -0.802 0.000 0.646 122 V HN 0.622 nan 8.190 nan 0.000 0.447 123 A N -0.071 122.568 122.820 -0.302 0.000 1.908 123 A HA -0.142 4.178 4.320 0.000 0.000 0.218 123 A C 2.438 179.889 177.584 -0.221 0.000 1.181 123 A CA 2.223 54.105 52.037 -0.258 0.000 0.627 123 A CB -0.819 18.067 19.000 -0.189 0.000 0.818 123 A HN 0.589 nan 8.150 nan 0.000 0.445 124 A N -0.279 122.440 122.820 -0.169 0.000 1.877 124 A HA -0.058 4.262 4.320 0.000 0.000 0.216 124 A C 2.180 179.681 177.584 -0.139 0.000 1.186 124 A CA 1.550 53.508 52.037 -0.131 0.000 0.620 124 A CB -0.653 18.290 19.000 -0.094 0.000 0.822 124 A HN 0.472 nan 8.150 nan 0.000 0.443 125 L N -0.798 120.344 121.223 -0.135 0.000 2.046 125 L HA -0.159 4.181 4.340 0.000 0.000 0.208 125 L C 2.501 179.258 176.870 -0.188 0.000 1.077 125 L CA 1.042 55.822 54.840 -0.101 0.000 0.747 125 L CB -0.471 41.587 42.059 -0.002 0.000 0.896 125 L HN 0.250 nan 8.230 nan 0.000 0.432 126 V N -0.310 119.399 119.914 -0.342 0.000 2.453 126 V HA -0.219 3.901 4.120 0.000 0.000 0.247 126 V C 2.656 178.439 176.094 -0.519 0.000 1.048 126 V CA 1.578 63.448 62.300 -0.716 0.000 1.049 126 V CB -0.412 30.815 31.823 -0.993 0.000 0.672 126 V HN 0.459 nan 8.190 nan 0.000 0.457 127 A N -0.410 122.214 122.820 -0.328 0.000 1.877 127 A HA -0.286 4.034 4.320 0.000 0.000 0.216 127 A C 2.252 179.744 177.584 -0.154 0.000 1.186 127 A CA 2.085 53.993 52.037 -0.215 0.000 0.620 127 A CB -0.540 18.373 19.000 -0.144 0.000 0.822 127 A HN 0.619 nan 8.150 nan 0.000 0.443 128 E N -0.201 119.921 120.200 -0.129 0.000 2.058 128 E HA -0.155 4.195 4.350 0.000 0.000 0.194 128 E C 2.076 178.637 176.600 -0.065 0.000 0.997 128 E CA 1.172 57.526 56.400 -0.078 0.000 0.801 128 E CB -0.262 29.400 29.700 -0.063 0.000 0.746 128 E HN 0.533 nan 8.360 nan 0.000 0.450 129 A N 0.555 123.325 122.820 -0.083 0.000 2.015 129 A HA -0.105 4.215 4.320 0.000 0.000 0.219 129 A C 2.148 179.715 177.584 -0.027 0.000 1.163 129 A CA 1.511 53.539 52.037 -0.016 0.000 0.646 129 A CB -0.298 18.735 19.000 0.057 0.000 0.806 129 A HN 0.373 nan 8.150 nan 0.000 0.448 130 S N -1.571 114.040 115.700 -0.148 0.000 2.605 130 S HA 0.221 4.691 4.470 0.000 0.000 0.217 130 S C 0.590 175.171 174.600 -0.032 0.000 0.958 130 S CA 0.634 58.668 58.200 -0.277 0.000 0.919 130 S CB -0.428 62.291 63.200 -0.802 0.000 0.780 130 S HN 0.659 nan 8.310 nan 0.000 0.507 131 S N 1.016 116.710 115.700 -0.010 0.000 3.581 131 S HA -0.150 4.320 4.470 0.000 0.000 0.354 131 S C 0.154 174.780 174.600 0.044 0.000 1.059 131 S CA 0.613 58.831 58.200 0.030 0.000 1.060 131 S CB -2.209 61.031 63.200 0.066 0.000 0.908 131 S HN 0.703 nan 8.310 nan 0.000 0.475 132 S N 0.746 116.450 115.700 0.007 0.000 2.499 132 S HA 0.211 4.681 4.470 0.000 0.000 0.275 132 S C 1.316 175.932 174.600 0.026 0.000 1.257 132 S CA -0.657 57.564 58.200 0.035 0.000 1.050 132 S CB 1.123 64.317 63.200 -0.011 0.000 0.937 132 S HN 0.446 nan 8.310 nan 0.000 0.490 133 K N 1.336 121.770 120.400 0.057 0.000 2.361 133 K HA 0.062 4.382 4.320 0.000 0.000 0.196 133 K C 0.013 176.633 176.600 0.034 0.000 1.039 133 K CA 0.650 56.964 56.287 0.044 0.000 1.001 133 K CB 0.286 32.822 32.500 0.060 0.000 0.795 133 K HN 0.434 nan 8.250 nan 0.000 0.495 134 T N 1.406 115.981 114.554 0.035 0.000 2.881 134 T HA 0.355 4.705 4.350 0.000 0.000 0.290 134 T C -1.470 173.218 174.700 -0.019 0.000 1.000 134 T CA -0.729 61.378 62.100 0.012 0.000 0.978 134 T CB 1.810 70.690 68.868 0.020 0.000 0.997 134 T HN -0.090 nan 8.240 nan 0.000 0.443 135 L N 4.605 125.807 121.223 -0.035 0.000 2.305 135 L HA 0.722 5.062 4.340 0.000 0.000 0.284 135 L C -1.018 175.820 176.870 -0.052 0.000 1.013 135 L CA -0.588 54.219 54.840 -0.056 0.000 0.819 135 L CB 1.206 43.225 42.059 -0.065 0.000 1.227 135 L HN 0.449 nan 8.230 nan 0.000 0.417 136 V N 6.075 125.951 119.914 -0.063 0.000 2.383 136 V HA 0.398 4.518 4.120 0.000 0.000 0.275 136 V C -0.134 175.930 176.094 -0.051 0.000 1.036 136 V CA -0.620 61.646 62.300 -0.057 0.000 0.889 136 V CB 1.507 33.286 31.823 -0.072 0.000 0.985 136 V HN 0.537 nan 8.190 nan 0.000 0.459 137 V N 4.981 124.874 119.914 -0.034 0.000 2.318 137 V HA 0.568 4.688 4.120 0.000 0.000 0.271 137 V C 0.571 176.666 176.094 0.002 0.000 1.030 137 V CA -0.439 61.849 62.300 -0.020 0.000 0.844 137 V CB 1.264 33.078 31.823 -0.014 0.000 1.015 137 V HN 0.946 nan 8.190 nan 0.000 0.460 138 A N 3.951 126.781 122.820 0.017 0.000 2.294 138 A HA 0.726 5.046 4.320 0.000 0.000 0.316 138 A C 0.157 177.858 177.584 0.195 0.000 1.359 138 A CA -0.137 51.944 52.037 0.073 0.000 0.956 138 A CB 0.902 19.938 19.000 0.059 0.000 1.155 138 A HN 0.704 nan 8.150 nan 0.000 0.544 139 T N 0.375 115.003 114.554 0.123 0.000 2.693 139 T HA 0.346 4.696 4.350 0.000 0.000 0.278 139 T C 0.716 175.253 174.700 -0.271 0.000 0.994 139 T CA -0.070 62.104 62.100 0.124 0.000 1.033 139 T CB 0.858 69.772 68.868 0.077 0.000 1.342 139 T HN 0.655 nan 8.240 nan 0.000 0.538 140 N N 0.979 119.560 118.700 -0.198 0.000 2.313 140 N HA 0.134 4.874 4.740 0.000 0.000 0.207 140 N C 0.136 175.518 175.510 -0.213 0.000 1.141 140 N CA -0.020 52.796 53.050 -0.389 0.000 0.830 140 N CB -0.419 38.023 38.487 -0.075 0.000 1.008 140 N HN 0.477 nan 8.380 nan 0.000 0.481 141 V N -3.862 115.977 119.914 -0.125 0.000 3.102 141 V HA 0.469 4.589 4.120 0.000 0.000 0.312 141 V C 0.174 176.285 176.094 0.028 0.000 1.135 141 V CA -0.744 61.544 62.300 -0.020 0.000 1.022 141 V CB 1.909 33.756 31.823 0.040 0.000 1.056 141 V HN -0.271 nan 8.190 nan 0.000 0.436 142 D N 1.210 121.692 120.400 0.136 0.000 2.269 142 D HA 0.372 5.012 4.640 0.000 0.000 0.208 142 D C 0.783 177.101 176.300 0.031 0.000 0.963 142 D CA 2.039 56.085 54.000 0.077 0.000 0.864 142 D CB 0.627 41.490 40.800 0.104 0.000 0.936 142 D HN 1.127 nan 8.370 nan 0.000 0.505 143 G N -1.328 107.517 108.800 0.075 0.000 2.348 143 G HA2 0.271 4.231 3.960 0.000 0.000 0.296 143 G HA3 0.271 4.231 3.960 0.000 0.000 0.296 143 G C -1.529 173.386 174.900 0.025 0.000 1.258 143 G CA -0.646 44.436 45.100 -0.031 0.000 0.868 143 G HN -0.083 nan 8.290 nan 0.000 0.488 144 V N 1.012 120.896 119.914 -0.051 0.000 2.530 144 V HA 0.481 4.601 4.120 0.000 0.000 0.282 144 V C -0.479 175.563 176.094 -0.086 0.000 1.048 144 V CA -0.006 62.303 62.300 0.015 0.000 0.997 144 V CB 0.226 32.045 31.823 -0.006 0.000 0.987 144 V HN 0.528 nan 8.190 nan 0.000 0.477 145 Y N 1.803 122.105 120.300 0.004 0.000 2.568 145 Y HA 0.288 4.838 4.550 -0.000 0.000 0.327 145 Y C 1.488 177.385 175.900 -0.005 0.000 1.163 145 Y CA -0.772 57.330 58.100 0.004 0.000 1.219 145 Y CB 1.142 39.611 38.460 0.016 0.000 1.308 145 Y HN 0.599 nan 8.280 nan 0.000 0.503 146 E N 0.736 121.027 120.200 0.152 0.000 2.097 146 E HA -0.166 4.184 4.350 0.000 0.000 0.196 146 E C -0.343 176.271 176.600 0.024 0.000 1.000 146 E CA 1.495 57.925 56.400 0.049 0.000 0.804 146 E CB 0.131 29.840 29.700 0.015 0.000 0.740 146 E HN 0.393 nan 8.360 nan 0.000 0.454 147 K N -0.218 120.214 120.400 0.055 0.000 2.499 147 K HA 0.131 4.451 4.320 0.000 0.000 0.277 147 K C -1.320 175.381 176.600 0.168 0.000 1.025 147 K CA -0.914 55.395 56.287 0.037 0.000 0.900 147 K CB 1.399 33.747 32.500 -0.253 0.000 1.494 147 K HN -0.172 nan 8.250 nan 0.000 0.442 148 D N 3.228 123.775 120.400 0.246 0.000 2.426 148 D HA -0.006 4.634 4.640 0.000 0.000 0.261 148 D C -1.508 174.839 176.300 0.078 0.000 1.245 148 D CA -1.273 52.817 54.000 0.150 0.000 0.917 148 D CB 0.860 41.731 40.800 0.118 0.000 1.123 148 D HN 0.123 nan 8.370 nan 0.000 0.508 149 P HA -0.034 nan 4.420 nan 0.000 0.233 149 P C 0.738 177.919 177.300 -0.199 0.000 1.167 149 P CA 0.499 63.416 63.100 -0.305 0.000 0.770 149 P CB 0.356 31.535 31.700 -0.868 0.000 0.837 150 R N -1.111 119.305 120.500 -0.140 0.000 2.334 150 R HA 0.291 4.631 4.340 0.000 0.000 0.216 150 R C 1.889 178.103 176.300 -0.142 0.000 0.905 150 R CA 0.050 56.078 56.100 -0.121 0.000 1.064 150 R CB -0.071 30.175 30.300 -0.090 0.000 1.046 150 R HN 0.260 nan 8.270 nan 0.000 0.508 151 I N -1.062 119.389 120.570 -0.198 0.000 2.834 151 I HA -0.010 4.160 4.170 0.000 0.000 0.239 151 I C -0.051 175.851 176.117 -0.358 0.000 1.073 151 I CA 0.253 61.317 61.300 -0.392 0.000 1.459 151 I CB 0.146 37.689 38.000 -0.761 0.000 1.288 151 I HN -0.067 nan 8.210 nan 0.000 0.455 152 Y N 2.159 122.423 120.300 -0.060 0.000 2.425 152 Y HA 0.531 5.081 4.550 -0.000 0.000 0.347 152 Y C 0.594 176.457 175.900 -0.061 0.000 0.976 152 Y CA -1.073 56.998 58.100 -0.047 0.000 1.190 152 Y CB 0.320 38.761 38.460 -0.031 0.000 1.136 152 Y HN 0.062 nan 8.280 nan 0.000 0.517 153 A N 2.008 124.877 122.820 0.081 0.000 2.366 153 A HA 0.262 4.582 4.320 0.000 0.000 0.249 153 A C 0.227 177.845 177.584 0.056 0.000 1.084 153 A CA -0.319 51.739 52.037 0.034 0.000 0.794 153 A CB -0.256 18.753 19.000 0.015 0.000 1.034 153 A HN 0.938 nan 8.150 nan 0.000 0.491 154 D N -1.499 118.923 120.400 0.037 0.000 2.735 154 D HA -0.094 4.546 4.640 0.000 0.000 0.235 154 D C -0.540 175.801 176.300 0.069 0.000 1.175 154 D CA 1.222 55.252 54.000 0.050 0.000 0.683 154 D CB -0.978 39.845 40.800 0.039 0.000 1.008 154 D HN 0.417 nan 8.370 nan 0.000 0.416 155 V N 0.309 120.278 119.914 0.091 0.000 2.667 155 V HA 0.414 4.534 4.120 0.000 0.000 0.308 155 V C 0.058 176.321 176.094 0.281 0.000 1.048 155 V CA -0.642 61.740 62.300 0.136 0.000 0.928 155 V CB 1.959 33.850 31.823 0.113 0.000 1.004 155 V HN 0.053 nan 8.190 nan 0.000 0.444 156 K N 4.831 125.369 120.400 0.230 0.000 2.185 156 K HA 0.487 4.807 4.320 0.000 0.000 0.269 156 K C -0.622 175.970 176.600 -0.013 0.000 0.987 156 K CA -0.508 55.866 56.287 0.145 0.000 0.865 156 K CB 1.941 34.466 32.500 0.041 0.000 1.090 156 K HN 0.596 nan 8.250 nan 0.000 0.450 157 L N 4.183 125.204 121.223 -0.337 0.000 2.453 157 L HA 0.197 4.537 4.340 0.000 0.000 0.272 157 L C -0.667 176.001 176.870 -0.336 0.000 1.182 157 L CA -0.023 54.338 54.840 -0.797 0.000 0.858 157 L CB 0.306 41.890 42.059 -0.792 0.000 1.120 157 L HN 0.552 nan 8.230 nan 0.000 0.474 158 I N 7.778 128.180 120.570 -0.281 0.000 2.307 158 I HA 0.232 4.402 4.170 0.000 0.000 0.287 158 I C -1.435 174.622 176.117 -0.100 0.000 1.054 158 I CA -1.641 59.580 61.300 -0.132 0.000 1.218 158 I CB 1.014 38.964 38.000 -0.084 0.000 1.398 158 I HN 0.576 nan 8.210 nan 0.000 0.475 159 P HA -0.122 nan 4.420 nan 0.000 0.221 159 P C 0.141 177.481 177.300 0.068 0.000 1.150 159 P CA 1.411 64.495 63.100 -0.027 0.000 0.800 159 P CB 0.281 31.961 31.700 -0.033 0.000 0.787 160 H N -0.621 118.416 119.070 -0.055 0.000 2.877 160 H HA 0.517 5.073 4.556 0.000 0.000 0.347 160 H C -0.741 174.565 175.328 -0.037 0.000 1.042 160 H CA -0.837 55.187 56.048 -0.040 0.000 1.276 160 H CB 1.435 31.178 29.762 -0.032 0.000 1.681 160 H HN -0.148 nan 8.280 nan 0.000 0.521 161 L N 1.338 122.459 121.223 -0.169 0.000 2.654 161 L HA 0.666 5.006 4.340 0.000 0.000 0.257 161 L C -0.735 176.013 176.870 -0.204 0.000 1.093 161 L CA -0.993 53.742 54.840 -0.174 0.000 0.903 161 L CB 1.990 44.001 42.059 -0.080 0.000 1.520 161 L HN 0.572 nan 8.230 nan 0.000 0.402 162 T N -4.048 110.422 114.554 -0.141 0.000 2.938 162 T HA 0.402 4.752 4.350 0.000 0.000 0.285 162 T C 1.051 175.711 174.700 -0.067 0.000 1.028 162 T CA 0.131 62.166 62.100 -0.109 0.000 1.005 162 T CB 1.402 70.212 68.868 -0.095 0.000 1.157 162 T HN 0.919 nan 8.240 nan 0.000 0.550 163 T N -1.562 112.961 114.554 -0.052 0.000 2.915 163 T HA -0.189 4.161 4.350 0.000 0.000 0.269 163 T C 1.857 176.538 174.700 -0.033 0.000 1.071 163 T CA 1.462 63.539 62.100 -0.037 0.000 1.132 163 T CB -0.568 68.281 68.868 -0.031 0.000 0.878 163 T HN 0.797 nan 8.240 nan 0.000 0.479 164 Q N 1.225 121.003 119.800 -0.036 0.000 2.123 164 Q HA -0.163 4.177 4.340 0.000 0.000 0.199 164 Q C 1.555 177.536 176.000 -0.031 0.000 0.966 164 Q CA 1.614 57.399 55.803 -0.031 0.000 0.845 164 Q CB -0.285 28.435 28.738 -0.031 0.000 0.907 164 Q HN 0.427 nan 8.270 nan 0.000 0.439 165 D N 1.079 121.456 120.400 -0.039 0.000 2.097 165 D HA -0.171 4.469 4.640 0.000 0.000 0.195 165 D C 2.018 178.302 176.300 -0.027 0.000 0.989 165 D CA 1.040 55.018 54.000 -0.036 0.000 0.827 165 D CB -0.248 40.523 40.800 -0.048 0.000 0.966 165 D HN 0.265 nan 8.370 nan 0.000 0.456 166 L N 1.062 122.269 121.223 -0.027 0.000 2.017 166 L HA -0.122 4.218 4.340 0.000 0.000 0.208 166 L C 2.364 179.227 176.870 -0.012 0.000 1.073 166 L CA 1.589 56.419 54.840 -0.017 0.000 0.745 166 L CB -0.314 41.734 42.059 -0.018 0.000 0.894 166 L HN -0.138 nan 8.230 nan 0.000 0.432 167 R N -0.416 120.075 120.500 -0.015 0.000 2.096 167 R HA -0.238 4.102 4.340 0.000 0.000 0.240 167 R C 2.341 178.635 176.300 -0.009 0.000 1.139 167 R CA 2.215 58.308 56.100 -0.012 0.000 0.952 167 R CB -0.162 30.129 30.300 -0.015 0.000 0.854 167 R HN 0.379 nan 8.270 nan 0.000 0.436 168 K N -0.012 120.381 120.400 -0.013 0.000 2.057 168 K HA -0.120 4.200 4.320 0.000 0.000 0.207 168 K C 2.068 178.663 176.600 -0.009 0.000 1.049 168 K CA 1.551 57.831 56.287 -0.012 0.000 0.931 168 K CB -0.153 32.337 32.500 -0.017 0.000 0.714 168 K HN 0.198 nan 8.250 nan 0.000 0.440 169 I N 0.862 121.427 120.570 -0.008 0.000 2.226 169 I HA -0.277 3.893 4.170 0.000 0.000 0.245 169 I C 1.828 177.951 176.117 0.010 0.000 1.100 169 I CA 1.311 62.611 61.300 -0.000 0.000 1.374 169 I CB -0.096 37.908 38.000 0.006 0.000 1.057 169 I HN 0.124 nan 8.210 nan 0.000 0.413 170 L N -0.409 120.820 121.223 0.010 0.000 2.567 170 L HA 0.144 4.484 4.340 0.000 0.000 0.225 170 L C 0.305 177.182 176.870 0.012 0.000 1.119 170 L CA -0.013 54.836 54.840 0.015 0.000 0.871 170 L CB -0.424 41.642 42.059 0.012 0.000 1.036 170 L HN 0.251 nan 8.230 nan 0.000 0.459 183 L N -0.812 120.420 121.223 0.016 0.000 3.572 183 L HA -0.314 4.026 4.340 0.000 0.000 0.053 183 L C -0.381 176.487 176.870 -0.004 0.000 4.349 183 L CA 1.819 56.667 54.840 0.013 0.000 0.629 183 L CB -0.731 41.341 42.059 0.022 0.000 3.504 183 L HN 0.138 nan 8.230 nan 0.000 0.812 184 L N 0.741 121.960 121.223 -0.007 0.000 2.436 184 L HA 0.360 4.700 4.340 0.000 0.000 0.268 184 L C -0.745 176.113 176.870 -0.019 0.000 0.974 184 L CA -0.875 53.953 54.840 -0.020 0.000 0.826 184 L CB 1.884 43.930 42.059 -0.022 0.000 1.291 184 L HN 0.326 nan 8.230 nan 0.000 0.406 185 D N 2.590 122.974 120.400 -0.027 0.000 2.466 185 D HA 0.332 4.972 4.640 0.000 0.000 0.262 185 D C -2.197 174.088 176.300 -0.024 0.000 1.177 185 D CA -1.999 51.987 54.000 -0.023 0.000 1.035 185 D CB 0.637 41.420 40.800 -0.028 0.000 1.105 185 D HN 0.099 nan 8.370 nan 0.000 0.551 186 P HA -0.124 nan 4.420 nan 0.000 0.216 186 P C 1.633 178.919 177.300 -0.023 0.000 1.153 186 P CA 0.765 63.854 63.100 -0.019 0.000 0.858 186 P CB 0.049 31.739 31.700 -0.015 0.000 0.789 187 L N -0.269 120.938 121.223 -0.026 0.000 2.046 187 L HA -0.088 4.252 4.340 0.000 0.000 0.208 187 L C 2.226 179.074 176.870 -0.036 0.000 1.077 187 L CA 2.076 56.898 54.840 -0.029 0.000 0.747 187 L CB -1.618 40.423 42.059 -0.030 0.000 0.896 187 L HN -0.115 nan 8.230 nan 0.000 0.432 188 A N -0.148 122.646 122.820 -0.044 0.000 1.883 188 A HA -0.227 4.093 4.320 0.000 0.000 0.217 188 A C 2.275 179.835 177.584 -0.041 0.000 1.186 188 A CA 2.377 54.383 52.037 -0.051 0.000 0.624 188 A CB -0.954 18.013 19.000 -0.055 0.000 0.822 188 A HN 0.538 nan 8.150 nan 0.000 0.444 189 I N -0.609 119.941 120.570 -0.033 0.000 2.252 189 I HA -0.238 3.932 4.170 0.000 0.000 0.245 189 I C 2.509 178.610 176.117 -0.027 0.000 1.102 189 I CA 1.730 63.013 61.300 -0.028 0.000 1.385 189 I CB -0.263 37.723 38.000 -0.023 0.000 1.064 189 I HN 0.395 nan 8.210 nan 0.000 0.414 190 K N 1.361 121.746 120.400 -0.025 0.000 2.063 190 K HA -0.217 4.103 4.320 0.000 0.000 0.208 190 K C 2.140 178.725 176.600 -0.025 0.000 1.048 190 K CA 1.619 57.893 56.287 -0.022 0.000 0.928 190 K CB 0.041 32.529 32.500 -0.020 0.000 0.713 190 K HN 0.171 nan 8.250 nan 0.000 0.442 191 I N 1.565 122.117 120.570 -0.030 0.000 2.233 191 I HA -0.202 3.968 4.170 0.000 0.000 0.243 191 I C 2.583 178.680 176.117 -0.034 0.000 1.093 191 I CA 1.134 62.414 61.300 -0.033 0.000 1.380 191 I CB -1.191 36.783 38.000 -0.043 0.000 1.067 191 I HN 0.197 nan 8.210 nan 0.000 0.413 192 V N -0.988 118.904 119.914 -0.036 0.000 2.515 192 V HA -0.184 3.936 4.120 0.000 0.000 0.250 192 V C 2.129 178.209 176.094 -0.025 0.000 1.058 192 V CA 1.418 63.698 62.300 -0.033 0.000 1.064 192 V CB -0.945 30.857 31.823 -0.034 0.000 0.675 192 V HN 0.364 nan 8.190 nan 0.000 0.461 193 E N 1.433 121.619 120.200 -0.023 0.000 2.028 193 E HA -0.220 4.130 4.350 0.000 0.000 0.191 193 E C 2.464 179.054 176.600 -0.017 0.000 0.988 193 E CA 1.771 58.159 56.400 -0.020 0.000 0.799 193 E CB -0.299 29.389 29.700 -0.020 0.000 0.755 193 E HN 0.804 nan 8.360 nan 0.000 0.447 194 R N 0.312 120.802 120.500 -0.017 0.000 2.115 194 R HA 0.020 4.360 4.340 0.000 0.000 0.230 194 R C 1.604 177.896 176.300 -0.013 0.000 1.111 194 R CA 1.539 57.630 56.100 -0.014 0.000 0.976 194 R CB -0.096 30.196 30.300 -0.014 0.000 0.870 194 R HN -0.110 nan 8.270 nan 0.000 0.445 195 S N 0.275 115.966 115.700 -0.016 0.000 2.557 195 S HA 0.185 4.655 4.470 0.000 0.000 0.223 195 S C -0.585 174.010 174.600 -0.010 0.000 0.969 195 S CA -0.464 57.728 58.200 -0.013 0.000 0.927 195 S CB 0.461 63.650 63.200 -0.019 0.000 0.806 195 S HN 0.227 nan 8.310 nan 0.000 0.489 196 K N 1.307 121.701 120.400 -0.010 0.000 3.419 196 K HA -0.160 4.160 4.320 0.000 0.000 0.272 196 K C -0.713 175.885 176.600 -0.003 0.000 0.973 196 K CA 0.539 56.823 56.287 -0.006 0.000 0.749 196 K CB -2.184 30.316 32.500 -0.001 0.000 1.403 196 K HN 0.459 nan 8.250 nan 0.000 0.456 197 I N 0.901 121.465 120.570 -0.010 0.000 2.359 197 I HA 0.228 4.398 4.170 0.000 0.000 0.294 197 I C 1.104 177.217 176.117 -0.007 0.000 0.987 197 I CA -0.737 60.557 61.300 -0.010 0.000 1.225 197 I CB 1.361 39.346 38.000 -0.025 0.000 1.366 197 I HN 0.120 nan 8.210 nan 0.000 0.466 198 R N 5.903 126.405 120.500 0.003 0.000 2.390 198 R HA 0.550 4.890 4.340 0.000 0.000 0.291 198 R C -1.487 174.812 176.300 -0.002 0.000 1.070 198 R CA -0.333 55.773 56.100 0.009 0.000 1.014 198 R CB 1.081 31.397 30.300 0.027 0.000 1.007 198 R HN 0.464 nan 8.270 nan 0.000 0.466 199 V N 6.689 126.601 119.914 -0.003 0.000 2.448 199 V HA 0.387 4.507 4.120 0.000 0.000 0.295 199 V C 0.009 176.100 176.094 -0.005 0.000 1.025 199 V CA -0.697 61.596 62.300 -0.013 0.000 0.859 199 V CB 1.649 33.461 31.823 -0.020 0.000 0.988 199 V HN 0.704 nan 8.190 nan 0.000 0.431 200 I N 4.953 125.514 120.570 -0.013 0.000 2.355 200 I HA 0.418 4.588 4.170 0.000 0.000 0.288 200 I C -0.472 175.635 176.117 -0.017 0.000 0.999 200 I CA -0.740 60.552 61.300 -0.013 0.000 1.163 200 I CB 1.886 39.873 38.000 -0.021 0.000 1.316 200 I HN 0.276 nan 8.210 nan 0.000 0.454 201 V N 7.743 127.650 119.914 -0.012 0.000 2.407 201 V HA 0.522 4.642 4.120 0.000 0.000 0.278 201 V C 0.142 176.229 176.094 -0.013 0.000 1.037 201 V CA -0.366 61.929 62.300 -0.008 0.000 0.900 201 V CB 1.219 33.042 31.823 0.000 0.000 0.983 201 V HN 0.803 nan 8.190 nan 0.000 0.459 202 M N 2.789 122.383 119.600 -0.010 0.000 2.618 202 M HA 0.638 5.118 4.480 0.000 0.000 0.281 202 M C -0.894 175.389 176.300 -0.029 0.000 1.267 202 M CA -0.746 54.544 55.300 -0.017 0.000 0.845 202 M CB 2.078 34.669 32.600 -0.016 0.000 1.732 202 M HN 0.349 nan 8.290 nan 0.000 0.461 203 N N 1.126 119.794 118.700 -0.053 0.000 2.488 203 N HA 0.141 4.881 4.740 0.000 0.000 0.274 203 N C 0.114 175.575 175.510 -0.080 0.000 1.111 203 N CA -0.010 52.956 53.050 -0.141 0.000 0.974 203 N CB 0.774 39.182 38.487 -0.132 0.000 1.089 203 N HN 0.844 nan 8.380 nan 0.000 0.465 204 Y N 3.166 123.493 120.300 0.045 0.000 2.403 204 Y HA 0.015 4.565 4.550 0.000 0.000 0.291 204 Y C 1.907 177.856 175.900 0.082 0.000 1.143 204 Y CA 0.683 58.823 58.100 0.066 0.000 1.257 204 Y CB -0.463 38.080 38.460 0.139 0.000 0.984 204 Y HN 0.446 nan 8.280 nan 0.000 0.550 205 R N 1.078 121.680 120.500 0.171 0.000 2.139 205 R HA -0.111 4.229 4.340 0.000 0.000 0.243 205 R C 1.441 177.791 176.300 0.082 0.000 1.145 205 R CA 1.794 57.970 56.100 0.126 0.000 0.976 205 R CB -0.241 30.072 30.300 0.021 0.000 0.866 205 R HN 0.397 nan 8.270 nan 0.000 0.449 206 K N 0.449 120.880 120.400 0.052 0.000 2.469 206 K HA 0.094 4.414 4.320 0.000 0.000 0.201 206 K C 1.216 177.842 176.600 0.044 0.000 1.028 206 K CA -0.054 56.254 56.287 0.035 0.000 1.170 206 K CB 0.289 32.795 32.500 0.010 0.000 0.874 206 K HN 0.168 nan 8.250 nan 0.000 0.507 207 L N 1.403 122.671 121.223 0.076 0.000 2.127 207 L HA -0.257 4.083 4.340 0.000 0.000 0.211 207 L C 1.949 178.844 176.870 0.042 0.000 1.089 207 L CA 1.673 56.548 54.840 0.059 0.000 0.757 207 L CB -0.665 41.446 42.059 0.086 0.000 0.899 207 L HN 0.461 nan 8.230 nan 0.000 0.434 208 N N 0.208 118.938 118.700 0.050 0.000 2.348 208 N HA -0.231 4.509 4.740 0.000 0.000 0.185 208 N C 1.397 176.923 175.510 0.027 0.000 1.019 208 N CA 0.961 54.034 53.050 0.038 0.000 0.880 208 N CB -0.172 38.338 38.487 0.039 0.000 0.965 208 N HN 0.295 nan 8.380 nan 0.000 0.437 209 R N -0.419 120.094 120.500 0.022 0.000 2.609 209 R HA 0.207 4.547 4.340 0.000 0.000 0.326 209 R C 0.840 177.143 176.300 0.005 0.000 1.090 209 R CA -0.316 55.792 56.100 0.014 0.000 1.072 209 R CB 0.025 30.332 30.300 0.011 0.000 1.330 209 R HN 0.218 nan 8.270 nan 0.000 0.572 210 I N 1.216 121.786 120.570 -0.000 0.000 2.264 210 I HA -0.283 3.887 4.170 0.000 0.000 0.248 210 I C 1.650 177.749 176.117 -0.030 0.000 1.111 210 I CA 1.571 62.856 61.300 -0.024 0.000 1.382 210 I CB 0.088 38.062 38.000 -0.042 0.000 1.060 210 I HN 0.149 nan 8.210 nan 0.000 0.418 211 I N 0.544 121.111 120.570 -0.005 0.000 2.286 211 I HA -0.250 3.920 4.170 0.000 0.000 0.248 211 I C 2.088 178.218 176.117 0.021 0.000 1.115 211 I CA 1.384 62.696 61.300 0.020 0.000 1.392 211 I CB -1.563 36.468 38.000 0.052 0.000 1.065 211 I HN 0.302 nan 8.210 nan 0.000 0.418 212 D N 0.820 121.228 120.400 0.013 0.000 2.144 212 D HA -0.122 4.518 4.640 0.000 0.000 0.200 212 D C 2.354 178.653 176.300 -0.001 0.000 0.978 212 D CA 1.066 55.071 54.000 0.009 0.000 0.833 212 D CB 0.049 40.853 40.800 0.007 0.000 0.961 212 D HN 0.320 nan 8.370 nan 0.000 0.470 213 I N 0.802 121.366 120.570 -0.009 0.000 2.179 213 I HA -0.244 3.926 4.170 0.000 0.000 0.242 213 I C 2.405 178.510 176.117 -0.020 0.000 1.088 213 I CA 0.724 62.013 61.300 -0.018 0.000 1.357 213 I CB -0.097 37.889 38.000 -0.024 0.000 1.051 213 I HN -0.051 nan 8.210 nan 0.000 0.409 214 L N 0.132 121.343 121.223 -0.021 0.000 2.191 214 L HA -0.202 4.138 4.340 0.000 0.000 0.212 214 L C 2.167 179.049 176.870 0.020 0.000 1.103 214 L CA 1.274 56.109 54.840 -0.009 0.000 0.769 214 L CB -0.437 41.609 42.059 -0.021 0.000 0.908 214 L HN 0.145 nan 8.230 nan 0.000 0.438 215 K N -0.183 120.228 120.400 0.020 0.000 2.459 215 K HA 0.090 4.410 4.320 0.000 0.000 0.193 215 K C 1.172 177.770 176.600 -0.004 0.000 1.030 215 K CA 0.618 56.916 56.287 0.018 0.000 1.026 215 K CB 0.187 32.701 32.500 0.023 0.000 0.809 215 K HN 0.341 nan 8.250 nan 0.000 0.504 216 G N 1.244 110.035 108.800 -0.015 0.000 2.137 216 G HA2 -0.281 3.679 3.960 0.000 0.000 0.237 216 G HA3 -0.281 3.679 3.960 0.000 0.000 0.237 216 G C 0.307 175.188 174.900 -0.031 0.000 1.002 216 G CA 0.364 45.444 45.100 -0.034 0.000 0.702 216 G HN 0.449 nan 8.290 nan 0.000 0.515 217 E N -0.613 119.575 120.200 -0.019 0.000 2.474 217 E HA 0.250 4.600 4.350 0.000 0.000 0.194 217 E C 0.873 177.463 176.600 -0.016 0.000 1.041 217 E CA 0.598 56.989 56.400 -0.016 0.000 0.874 217 E CB 0.435 30.132 29.700 -0.006 0.000 0.914 217 E HN 0.521 nan 8.360 nan 0.000 0.498 218 E N -0.264 119.924 120.200 -0.019 0.000 2.392 218 E HA 0.228 4.578 4.350 0.000 0.000 0.269 218 E C -1.150 175.436 176.600 -0.024 0.000 0.924 218 E CA -0.948 55.442 56.400 -0.017 0.000 0.784 218 E CB 1.630 31.323 29.700 -0.011 0.000 1.292 218 E HN -0.228 nan 8.360 nan 0.000 0.447 219 V N 2.888 122.789 119.914 -0.023 0.000 2.540 219 V HA 0.426 4.546 4.120 0.000 0.000 0.297 219 V C 0.121 176.194 176.094 -0.035 0.000 1.024 219 V CA 1.073 63.354 62.300 -0.031 0.000 1.105 219 V CB -0.312 31.496 31.823 -0.025 0.000 0.938 219 V HN 0.714 nan 8.190 nan 0.000 0.482 220 S N 3.575 119.247 115.700 -0.047 0.000 2.643 220 S HA 0.573 5.043 4.470 0.000 0.000 0.266 220 S C -1.001 173.566 174.600 -0.054 0.000 1.130 220 S CA -0.865 57.308 58.200 -0.044 0.000 0.817 220 S CB 1.866 65.047 63.200 -0.032 0.000 1.107 220 S HN 0.507 nan 8.310 nan 0.000 0.471 221 S N 0.568 116.242 115.700 -0.043 0.000 2.473 221 S HA 0.642 5.112 4.470 0.000 0.000 0.307 221 S C -0.723 173.881 174.600 0.006 0.000 1.094 221 S CA -0.677 57.505 58.200 -0.029 0.000 1.070 221 S CB 0.649 63.820 63.200 -0.049 0.000 1.019 221 S HN 0.609 nan 8.310 nan 0.000 0.480 222 I N 3.552 124.155 120.570 0.056 0.000 2.339 222 I HA 0.411 4.581 4.170 0.000 0.000 0.290 222 I C -0.747 175.442 176.117 0.120 0.000 0.994 222 I CA -0.445 60.916 61.300 0.102 0.000 1.191 222 I CB 0.978 39.059 38.000 0.135 0.000 1.343 222 I HN 0.461 nan 8.210 nan 0.000 0.458 223 I N 6.323 126.921 120.570 0.047 0.000 2.330 223 I HA 0.249 4.419 4.170 0.000 0.000 0.289 223 I C -0.054 176.059 176.117 -0.006 0.000 1.001 223 I CA -0.628 60.671 61.300 -0.002 0.000 1.193 223 I CB 0.923 38.915 38.000 -0.014 0.000 1.345 223 I HN 0.454 nan 8.210 nan 0.000 0.461 224 E N 8.154 128.325 120.200 -0.048 0.000 2.249 224 E HA 0.328 4.678 4.350 0.000 0.000 0.280 224 E C -2.391 174.185 176.600 -0.040 0.000 1.016 224 E CA -2.011 54.368 56.400 -0.035 0.000 0.830 224 E CB 1.069 30.725 29.700 -0.074 0.000 1.081 224 E HN 0.263 nan 8.360 nan 0.000 0.395 225 P HA 0.072 nan 4.420 nan 0.000 0.281 225 P C -0.192 177.093 177.300 -0.025 0.000 1.252 225 P CA -0.196 62.890 63.100 -0.023 0.000 0.778 225 P CB 0.996 32.687 31.700 -0.015 0.000 0.895 226 V N 0.000 119.897 119.914 -0.029 0.000 2.409 226 V HA 0.000 4.120 4.120 0.000 0.000 0.244 226 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 226 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556