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 1ryb_1_A DATA FIRST_RESID 1 DATA SEQUENCE YTPWLIAGLG NPGNKYYGTR HNVGFEMVDR IAAEEGITMN TIQSKSLLGI DATA SEQUENCE GSIGEVPVLV VKPQSYMNYS GEAIGPLAAY YQVPLRHILL IYDDTSLPNG DATA SEQUENCE VLRLQKKGGH GRHNGLQNVI EHLDGRREFP RLSIGIGSPP GKMDPRAFLL DATA SEQUENCE QKFSSEERVQ IDTALEQGVD AVRTLVLKGX XXXXERFNLV Q 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.972 175.900 0.120 0.000 1.272 1 Y CA 0.000 58.157 58.100 0.095 0.000 1.940 1 Y CB 0.000 38.502 38.460 0.070 0.000 1.050 2 T N 4.845 119.493 114.554 0.157 0.000 2.834 2 T HA 0.437 4.787 4.350 0.000 0.000 0.298 2 T C -2.218 172.634 174.700 0.254 0.000 0.966 2 T CA -0.769 61.436 62.100 0.175 0.000 1.141 2 T CB 1.527 70.487 68.868 0.154 0.000 0.905 2 T HN 0.552 nan 8.240 nan 0.000 0.535 3 P HA 0.318 nan 4.420 nan 0.000 0.274 3 P C -0.988 176.450 177.300 0.230 0.000 1.256 3 P CA -0.666 62.567 63.100 0.222 0.000 0.795 3 P CB 0.699 32.491 31.700 0.152 0.000 1.038 4 W N 0.024 121.331 121.300 0.012 0.000 2.706 4 W HA 0.618 5.278 4.660 0.000 0.000 0.346 4 W C -0.502 176.014 176.519 -0.005 0.000 1.071 4 W CA -0.431 56.912 57.345 -0.002 0.000 1.206 4 W CB 1.250 30.646 29.460 -0.108 0.000 1.413 4 W HN 0.124 nan 8.180 nan 0.000 0.542 5 L N 4.336 125.703 121.223 0.240 0.000 2.343 5 L HA 0.586 4.927 4.340 0.000 0.000 0.278 5 L C -1.210 175.759 176.870 0.165 0.000 0.996 5 L CA -0.588 54.330 54.840 0.130 0.000 0.831 5 L CB 0.575 42.676 42.059 0.071 0.000 1.232 5 L HN 0.365 nan 8.230 nan 0.000 0.413 6 I N 5.470 126.111 120.570 0.119 0.000 2.330 6 I HA 0.474 4.644 4.170 0.000 0.000 0.286 6 I C 0.081 176.239 176.117 0.068 0.000 1.025 6 I CA -0.204 61.164 61.300 0.112 0.000 1.197 6 I CB 1.590 39.628 38.000 0.063 0.000 1.358 6 I HN 0.658 nan 8.210 nan 0.000 0.467 7 A N 4.934 127.806 122.820 0.087 0.000 2.318 7 A HA 0.823 5.143 4.320 0.000 0.000 0.317 7 A C 0.005 177.658 177.584 0.114 0.000 1.159 7 A CA -0.537 51.545 52.037 0.075 0.000 0.799 7 A CB 1.226 20.258 19.000 0.053 0.000 1.194 7 A HN 0.747 nan 8.150 nan 0.000 0.479 8 G N 1.725 110.609 108.800 0.140 0.000 2.372 8 G HA2 0.549 4.509 3.960 0.000 0.000 0.323 8 G HA3 0.549 4.509 3.960 0.000 0.000 0.323 8 G C -0.393 174.712 174.900 0.342 0.000 1.152 8 G CA -0.551 44.680 45.100 0.217 0.000 0.906 8 G HN 0.696 nan 8.290 nan 0.000 0.460 9 L N 1.527 122.871 121.223 0.201 0.000 2.418 9 L HA 0.785 5.125 4.340 0.000 0.000 0.265 9 L C 0.939 177.611 176.870 -0.329 0.000 1.143 9 L CA -0.139 54.730 54.840 0.049 0.000 0.809 9 L CB 1.347 43.422 42.059 0.026 0.000 1.124 9 L HN 0.772 nan 8.230 nan 0.000 0.456 10 G N 1.510 109.904 108.800 -0.677 0.000 2.320 10 G HA2 0.143 4.103 3.960 0.000 0.000 0.296 10 G HA3 0.143 4.103 3.960 0.000 0.000 0.296 10 G C -1.884 172.472 174.900 -0.906 0.000 1.306 10 G CA -0.717 43.626 45.100 -1.261 0.000 0.836 10 G HN 0.442 nan 8.290 nan 0.000 0.517 11 N N 0.948 119.159 118.700 -0.815 0.000 2.430 11 N HA 0.664 5.405 4.740 0.000 0.000 0.298 11 N C -2.724 172.598 175.510 -0.314 0.000 1.130 11 N CA -1.048 51.616 53.050 -0.644 0.000 0.894 11 N CB 2.614 40.351 38.487 -1.251 0.000 1.209 11 N HN 0.320 nan 8.380 nan 0.000 0.503 12 P HA 0.395 nan 4.420 nan 0.000 0.286 12 P C -0.116 177.316 177.300 0.219 0.000 1.261 12 P CA 0.020 63.146 63.100 0.044 0.000 0.821 12 P CB 1.206 32.797 31.700 -0.181 0.000 1.013 13 G N 2.507 111.455 108.800 0.248 0.000 2.539 13 G HA2 -0.181 3.779 3.960 0.000 0.000 0.686 13 G HA3 -0.181 3.779 3.960 0.000 0.000 0.686 13 G C 0.572 175.602 174.900 0.216 0.000 1.258 13 G CA -0.633 44.595 45.100 0.213 0.000 0.846 13 G HN 0.411 nan 8.290 nan 0.000 0.647 14 N N 0.454 119.220 118.700 0.111 0.000 2.149 14 N HA -0.156 4.584 4.740 0.000 0.000 0.188 14 N C 2.325 177.865 175.510 0.050 0.000 1.019 14 N CA 1.811 54.908 53.050 0.079 0.000 0.857 14 N CB -0.263 38.231 38.487 0.012 0.000 0.997 14 N HN 0.898 nan 8.380 nan 0.000 0.426 15 K N 0.201 120.550 120.400 -0.086 0.000 2.211 15 K HA -0.154 4.166 4.320 0.000 0.000 0.204 15 K C 0.864 177.268 176.600 -0.325 0.000 1.047 15 K CA 1.362 57.483 56.287 -0.277 0.000 0.935 15 K CB -0.264 31.943 32.500 -0.487 0.000 0.728 15 K HN 0.210 nan 8.250 nan 0.000 0.452 16 Y N -0.810 119.551 120.300 0.101 0.000 2.449 16 Y HA 0.164 4.714 4.550 0.000 0.000 0.254 16 Y C 0.144 176.084 175.900 0.066 0.000 1.140 16 Y CA -1.133 57.001 58.100 0.057 0.000 1.272 16 Y CB -0.247 38.225 38.460 0.021 0.000 1.114 16 Y HN 0.022 nan 8.280 nan 0.000 0.525 17 Y N 1.366 121.752 120.300 0.144 0.000 2.620 17 Y HA 0.317 4.867 4.550 0.000 0.000 0.330 17 Y C 1.424 177.379 175.900 0.091 0.000 1.186 17 Y CA 0.919 59.096 58.100 0.128 0.000 1.467 17 Y CB 0.352 38.870 38.460 0.097 0.000 1.262 17 Y HN 0.412 nan 8.280 nan 0.000 0.550 18 G N 2.997 111.518 108.800 -0.466 0.000 2.205 18 G HA2 -0.321 3.639 3.960 0.000 0.000 0.261 18 G HA3 -0.321 3.639 3.960 0.000 0.000 0.261 18 G C 0.271 175.097 174.900 -0.123 0.000 0.980 18 G CA 0.385 45.337 45.100 -0.247 0.000 0.632 18 G HN 1.114 nan 8.290 nan 0.000 0.533 19 T N -1.789 112.691 114.554 -0.123 0.000 2.899 19 T HA 0.569 4.919 4.350 0.000 0.000 0.295 19 T C 1.530 176.018 174.700 -0.353 0.000 1.033 19 T CA 0.354 62.331 62.100 -0.204 0.000 1.084 19 T CB 1.332 70.169 68.868 -0.051 0.000 0.979 19 T HN 0.357 nan 8.240 nan 0.000 0.532 20 R N 0.104 120.229 120.500 -0.625 0.000 2.091 20 R HA -0.146 4.194 4.340 0.000 0.000 0.238 20 R C 2.097 178.281 176.300 -0.193 0.000 1.136 20 R CA 1.606 57.251 56.100 -0.759 0.000 0.959 20 R CB -0.708 29.038 30.300 -0.923 0.000 0.856 20 R HN 0.716 nan 8.270 nan 0.000 0.437 21 H N 0.397 119.316 119.070 -0.252 0.000 2.561 21 H HA 0.005 4.561 4.556 0.000 0.000 0.278 21 H C 0.741 175.972 175.328 -0.161 0.000 1.014 21 H CA 0.850 56.813 56.048 -0.141 0.000 1.211 21 H CB -0.090 29.572 29.762 -0.168 0.000 1.365 21 H HN 0.083 nan 8.280 nan 0.000 0.594 22 N N -1.000 117.624 118.700 -0.126 0.000 2.230 22 N HA -0.028 4.712 4.740 0.000 0.000 0.202 22 N C 1.679 177.154 175.510 -0.059 0.000 1.119 22 N CA 0.107 53.009 53.050 -0.247 0.000 0.851 22 N CB 0.299 38.662 38.487 -0.207 0.000 0.990 22 N HN 0.128 nan 8.380 nan 0.000 0.497 23 V N -0.027 119.919 119.914 0.053 0.000 2.594 23 V HA -0.126 3.994 4.120 0.000 0.000 0.253 23 V C 1.974 178.129 176.094 0.101 0.000 1.069 23 V CA 2.132 64.514 62.300 0.137 0.000 1.082 23 V CB -0.751 31.228 31.823 0.260 0.000 0.680 23 V HN 0.377 nan 8.190 nan 0.000 0.469 24 G N -0.994 107.857 108.800 0.085 0.000 2.442 24 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 24 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 24 G C 1.416 176.457 174.900 0.236 0.000 1.141 24 G CA 0.941 46.116 45.100 0.125 0.000 0.763 24 G HN 0.491 nan 8.290 nan 0.000 0.554 25 F N 1.414 121.366 119.950 0.002 0.000 2.134 25 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 25 F C 2.694 178.489 175.800 -0.010 0.000 1.097 25 F CA 0.999 58.995 58.000 -0.006 0.000 1.264 25 F CB -0.772 38.220 39.000 -0.013 0.000 1.001 25 F HN 0.298 nan 8.300 nan 0.000 0.479 26 E N -0.739 119.569 120.200 0.179 0.000 2.085 26 E HA -0.297 4.053 4.350 0.000 0.000 0.194 26 E C 2.139 178.769 176.600 0.049 0.000 0.994 26 E CA 1.596 58.042 56.400 0.076 0.000 0.801 26 E CB -0.349 29.374 29.700 0.038 0.000 0.743 26 E HN 0.253 nan 8.360 nan 0.000 0.453 27 M N 1.102 120.733 119.600 0.052 0.000 2.086 27 M HA -0.156 4.324 4.480 0.000 0.000 0.261 27 M C 2.383 178.692 176.300 0.016 0.000 1.067 27 M CA 1.411 56.724 55.300 0.021 0.000 1.116 27 M CB -0.313 32.296 32.600 0.015 0.000 1.348 27 M HN 0.105 nan 8.290 nan 0.000 0.407 28 V N -2.150 117.785 119.914 0.034 0.000 2.407 28 V HA -0.210 3.910 4.120 0.000 0.000 0.248 28 V C 1.768 177.851 176.094 -0.018 0.000 1.055 28 V CA 2.257 64.560 62.300 0.005 0.000 1.049 28 V CB -1.427 30.399 31.823 0.005 0.000 0.662 28 V HN 0.368 nan 8.190 nan 0.000 0.455 29 D N 0.618 121.013 120.400 -0.009 0.000 2.144 29 D HA -0.171 4.469 4.640 0.000 0.000 0.199 29 D C 2.279 178.574 176.300 -0.009 0.000 0.984 29 D CA 1.950 55.943 54.000 -0.013 0.000 0.834 29 D CB -0.235 40.575 40.800 0.017 0.000 0.955 29 D HN 0.486 nan 8.370 nan 0.000 0.465 30 R N 0.747 121.244 120.500 -0.005 0.000 2.090 30 R HA 0.042 4.382 4.340 0.000 0.000 0.228 30 R C 2.241 178.527 176.300 -0.024 0.000 1.110 30 R CA 0.743 56.836 56.100 -0.012 0.000 0.973 30 R CB -0.639 29.653 30.300 -0.013 0.000 0.869 30 R HN 0.156 nan 8.270 nan 0.000 0.440 31 I N 0.392 120.944 120.570 -0.029 0.000 2.226 31 I HA -0.211 3.959 4.170 0.000 0.000 0.245 31 I C 2.303 178.393 176.117 -0.044 0.000 1.100 31 I CA 1.337 62.611 61.300 -0.043 0.000 1.374 31 I CB -0.430 37.542 38.000 -0.048 0.000 1.057 31 I HN 0.293 nan 8.210 nan 0.000 0.413 32 A N 0.782 123.578 122.820 -0.040 0.000 1.908 32 A HA -0.203 4.118 4.320 0.000 0.000 0.218 32 A C 2.550 180.112 177.584 -0.036 0.000 1.181 32 A CA 1.990 54.001 52.037 -0.043 0.000 0.627 32 A CB -0.921 18.052 19.000 -0.046 0.000 0.818 32 A HN 0.434 nan 8.150 nan 0.000 0.445 33 A N -0.223 122.579 122.820 -0.029 0.000 1.865 33 A HA -0.196 4.124 4.320 0.000 0.000 0.217 33 A C 1.983 179.551 177.584 -0.027 0.000 1.191 33 A CA 2.187 54.209 52.037 -0.024 0.000 0.623 33 A CB -0.604 18.387 19.000 -0.015 0.000 0.826 33 A HN 0.584 nan 8.150 nan 0.000 0.444 34 E N 0.122 120.303 120.200 -0.032 0.000 2.153 34 E HA -0.160 4.190 4.350 0.000 0.000 0.194 34 E C 1.184 177.760 176.600 -0.040 0.000 0.988 34 E CA 1.465 57.844 56.400 -0.035 0.000 0.811 34 E CB -0.033 29.642 29.700 -0.041 0.000 0.746 34 E HN 0.567 nan 8.360 nan 0.000 0.466 35 E N -0.816 119.358 120.200 -0.044 0.000 2.465 35 E HA 0.172 4.522 4.350 0.000 0.000 0.195 35 E C 0.543 177.120 176.600 -0.039 0.000 1.028 35 E CA 0.490 56.862 56.400 -0.047 0.000 0.899 35 E CB 0.544 30.209 29.700 -0.058 0.000 1.032 35 E HN 0.321 nan 8.360 nan 0.000 0.468 36 G N 2.093 110.873 108.800 -0.033 0.000 2.272 36 G HA2 -0.282 3.678 3.960 0.000 0.000 0.280 36 G HA3 -0.282 3.678 3.960 0.000 0.000 0.280 36 G C 0.071 174.953 174.900 -0.030 0.000 1.067 36 G CA 0.169 45.252 45.100 -0.028 0.000 0.902 36 G HN 0.264 nan 8.290 nan 0.000 0.500 37 I N 0.957 121.506 120.570 -0.035 0.000 2.404 37 I HA 0.425 4.595 4.170 0.000 0.000 0.293 37 I C 0.487 176.582 176.117 -0.038 0.000 0.992 37 I CA -0.770 60.508 61.300 -0.038 0.000 1.149 37 I CB 2.025 39.997 38.000 -0.047 0.000 1.315 37 I HN 0.151 nan 8.210 nan 0.000 0.446 38 T N 4.821 119.353 114.554 -0.036 0.000 2.749 38 T HA 0.423 4.773 4.350 0.000 0.000 0.287 38 T C 0.153 174.826 174.700 -0.045 0.000 0.970 38 T CA -0.678 61.401 62.100 -0.036 0.000 0.980 38 T CB 1.178 70.030 68.868 -0.028 0.000 0.924 38 T HN 0.444 nan 8.240 nan 0.000 0.456 39 M N 4.400 123.967 119.600 -0.054 0.000 3.586 39 M HA 0.143 4.623 4.480 0.000 0.000 0.225 39 M C 0.621 176.883 176.300 -0.063 0.000 1.428 39 M CA -0.387 54.872 55.300 -0.069 0.000 1.613 39 M CB -0.459 32.085 32.600 -0.092 0.000 1.063 39 M HN 0.638 nan 8.290 nan 0.000 0.593 40 N N -0.783 117.887 118.700 -0.049 0.000 2.282 40 N HA 0.072 4.812 4.740 0.000 0.000 0.240 40 N C -0.672 174.817 175.510 -0.036 0.000 1.182 40 N CA -0.322 52.703 53.050 -0.041 0.000 0.874 40 N CB 0.328 38.796 38.487 -0.031 0.000 1.126 40 N HN -0.003 nan 8.380 nan 0.000 0.516 41 T N 1.431 115.960 114.554 -0.042 0.000 2.795 41 T HA 0.456 4.806 4.350 0.000 0.000 0.282 41 T C 0.150 174.825 174.700 -0.042 0.000 0.980 41 T CA -0.394 61.685 62.100 -0.035 0.000 1.012 41 T CB 1.333 70.183 68.868 -0.029 0.000 0.936 41 T HN 0.106 nan 8.240 nan 0.000 0.457 42 I N 3.642 124.190 120.570 -0.037 0.000 2.312 42 I HA 0.426 4.596 4.170 0.000 0.000 0.290 42 I C 0.111 176.200 176.117 -0.045 0.000 1.008 42 I CA -0.200 61.076 61.300 -0.040 0.000 1.226 42 I CB 1.001 38.982 38.000 -0.032 0.000 1.371 42 I HN 0.493 nan 8.210 nan 0.000 0.468 43 Q N 4.022 123.791 119.800 -0.051 0.000 2.438 43 Q HA 0.196 4.536 4.340 0.000 0.000 0.272 43 Q C -0.629 175.337 176.000 -0.058 0.000 0.994 43 Q CA -0.521 55.240 55.803 -0.071 0.000 0.887 43 Q CB 2.006 30.684 28.738 -0.099 0.000 1.432 43 Q HN 0.613 nan 8.270 nan 0.000 0.392 44 S N 2.732 118.396 115.700 -0.060 0.000 3.550 44 S HA -0.217 4.253 4.470 0.000 0.000 0.372 44 S C -0.315 174.269 174.600 -0.027 0.000 0.966 44 S CA 1.513 59.690 58.200 -0.039 0.000 1.229 44 S CB -1.180 62.000 63.200 -0.034 0.000 0.917 44 S HN 0.757 nan 8.310 nan 0.000 0.496 45 K N -1.894 118.491 120.400 -0.025 0.000 3.088 45 K HA -0.194 4.126 4.320 0.000 0.000 0.273 45 K C -0.123 176.466 176.600 -0.018 0.000 1.111 45 K CA 1.069 57.345 56.287 -0.018 0.000 0.803 45 K CB -1.816 30.677 32.500 -0.011 0.000 1.226 45 K HN 0.571 nan 8.250 nan 0.000 0.485 46 S N -0.297 115.386 115.700 -0.029 0.000 2.661 46 S HA 0.639 5.109 4.470 0.000 0.000 0.285 46 S C -0.590 173.976 174.600 -0.058 0.000 1.138 46 S CA -0.995 57.182 58.200 -0.038 0.000 0.855 46 S CB 1.963 65.143 63.200 -0.034 0.000 1.136 46 S HN 0.213 nan 8.310 nan 0.000 0.484 47 L N 2.284 123.455 121.223 -0.087 0.000 2.295 47 L HA 0.709 5.049 4.340 0.000 0.000 0.285 47 L C -1.135 175.671 176.870 -0.106 0.000 1.035 47 L CA -0.629 54.151 54.840 -0.101 0.000 0.806 47 L CB 1.091 43.065 42.059 -0.142 0.000 1.214 47 L HN 0.608 nan 8.230 nan 0.000 0.426 48 L N 1.579 122.749 121.223 -0.088 0.000 2.491 48 L HA 1.069 5.409 4.340 0.000 0.000 0.254 48 L C -0.571 176.247 176.870 -0.087 0.000 1.048 48 L CA -0.424 54.361 54.840 -0.093 0.000 0.855 48 L CB 1.917 43.920 42.059 -0.093 0.000 1.466 48 L HN 0.425 nan 8.230 nan 0.000 0.409 49 G N 0.233 108.976 108.800 -0.095 0.000 2.659 49 G HA2 0.772 4.732 3.960 0.000 0.000 0.296 49 G HA3 0.772 4.732 3.960 0.000 0.000 0.296 49 G C -1.695 173.144 174.900 -0.102 0.000 1.369 49 G CA -0.702 44.349 45.100 -0.082 0.000 0.937 49 G HN 0.660 nan 8.290 nan 0.000 0.485 50 I N 1.005 121.524 120.570 -0.086 0.000 2.433 50 I HA 0.751 4.921 4.170 0.000 0.000 0.292 50 I C 0.711 176.794 176.117 -0.056 0.000 1.001 50 I CA -0.177 61.066 61.300 -0.094 0.000 1.119 50 I CB 2.225 40.173 38.000 -0.087 0.000 1.289 50 I HN 0.802 nan 8.210 nan 0.000 0.438 51 G N 3.402 112.171 108.800 -0.052 0.000 2.604 51 G HA2 0.668 4.628 3.960 0.000 0.000 0.242 51 G HA3 0.668 4.628 3.960 0.000 0.000 0.242 51 G C -1.511 173.371 174.900 -0.031 0.000 1.208 51 G CA -0.152 44.927 45.100 -0.036 0.000 0.912 51 G HN 0.629 nan 8.290 nan 0.000 0.502 52 S N -1.335 114.345 115.700 -0.034 0.000 2.579 52 S HA 0.753 5.223 4.470 0.000 0.000 0.272 52 S C -1.293 173.272 174.600 -0.059 0.000 1.141 52 S CA -0.744 57.434 58.200 -0.037 0.000 0.843 52 S CB 1.898 65.085 63.200 -0.022 0.000 1.122 52 S HN 0.715 nan 8.310 nan 0.000 0.468 53 I N 2.389 122.910 120.570 -0.081 0.000 2.382 53 I HA 0.571 4.742 4.170 0.000 0.000 0.285 53 I C 1.100 177.159 176.117 -0.097 0.000 1.007 53 I CA 0.060 61.294 61.300 -0.110 0.000 1.142 53 I CB 0.665 38.557 38.000 -0.179 0.000 1.289 53 I HN 1.260 nan 8.210 nan 0.000 0.453 54 G N 5.935 114.691 108.800 -0.073 0.000 2.574 54 G HA2 -0.303 3.657 3.960 0.000 0.000 0.286 54 G HA3 -0.303 3.657 3.960 0.000 0.000 0.286 54 G C 0.417 175.293 174.900 -0.039 0.000 1.212 54 G CA 0.301 45.367 45.100 -0.057 0.000 0.979 54 G HN 0.694 nan 8.290 nan 0.000 0.557 55 E N -0.333 119.850 120.200 -0.028 0.000 2.479 55 E HA 0.321 4.671 4.350 0.000 0.000 0.193 55 E C 0.423 177.024 176.600 0.002 0.000 1.049 55 E CA 0.074 56.469 56.400 -0.008 0.000 0.870 55 E CB 0.520 30.221 29.700 0.002 0.000 0.944 55 E HN 0.335 nan 8.360 nan 0.000 0.492 56 V N 3.312 123.217 119.914 -0.015 0.000 2.432 56 V HA 0.196 4.316 4.120 0.000 0.000 0.275 56 V C -2.253 173.851 176.094 0.017 0.000 1.043 56 V CA -2.218 60.090 62.300 0.013 0.000 0.925 56 V CB 0.838 32.640 31.823 -0.034 0.000 0.985 56 V HN -0.037 nan 8.190 nan 0.000 0.466 57 P HA 0.347 nan 4.420 nan 0.000 0.276 57 P C -0.686 176.656 177.300 0.069 0.000 1.230 57 P CA 0.038 63.167 63.100 0.048 0.000 0.776 57 P CB 1.177 32.916 31.700 0.066 0.000 0.888 58 V N 1.415 121.342 119.914 0.022 0.000 3.159 58 V HA 0.770 4.890 4.120 0.000 0.000 0.308 58 V C -0.942 175.127 176.094 -0.043 0.000 1.190 58 V CA -1.342 60.978 62.300 0.034 0.000 1.037 58 V CB 1.841 33.667 31.823 0.004 0.000 1.060 58 V HN 0.401 nan 8.190 nan 0.000 0.437 59 L N 0.972 122.160 121.223 -0.058 0.000 2.346 59 L HA 0.997 5.337 4.340 0.000 0.000 0.276 59 L C -0.838 175.988 176.870 -0.073 0.000 1.006 59 L CA -0.845 53.912 54.840 -0.138 0.000 0.817 59 L CB 1.954 43.824 42.059 -0.316 0.000 1.272 59 L HN 0.481 nan 8.230 nan 0.000 0.421 60 V N 3.702 123.567 119.914 -0.080 0.000 2.417 60 V HA 0.638 4.758 4.120 0.000 0.000 0.291 60 V C -0.085 175.965 176.094 -0.072 0.000 1.024 60 V CA -0.404 61.862 62.300 -0.057 0.000 0.861 60 V CB 1.882 33.671 31.823 -0.056 0.000 0.985 60 V HN 0.643 nan 8.190 nan 0.000 0.436 61 V N 5.032 124.914 119.914 -0.054 0.000 2.789 61 V HA 0.540 4.660 4.120 0.000 0.000 0.311 61 V C -0.458 175.589 176.094 -0.078 0.000 1.073 61 V CA -1.025 61.236 62.300 -0.066 0.000 0.921 61 V CB 2.365 34.169 31.823 -0.031 0.000 1.009 61 V HN 0.809 nan 8.190 nan 0.000 0.426 62 K N 4.367 124.672 120.400 -0.158 0.000 2.572 62 K HA 0.432 4.753 4.320 0.000 0.000 0.244 62 K C -2.900 173.637 176.600 -0.105 0.000 0.965 62 K CA -1.720 54.395 56.287 -0.286 0.000 0.943 62 K CB 2.201 34.167 32.500 -0.890 0.000 1.154 62 K HN 0.356 nan 8.250 nan 0.000 0.447 63 P HA 0.003 nan 4.420 nan 0.000 0.268 63 P C -0.389 176.994 177.300 0.138 0.000 1.204 63 P CA -0.140 63.011 63.100 0.084 0.000 0.768 63 P CB 0.662 32.418 31.700 0.094 0.000 0.842 64 Q N 1.010 120.837 119.800 0.045 0.000 2.302 64 Q HA 0.127 4.467 4.340 0.000 0.000 0.332 64 Q C 0.443 176.413 176.000 -0.050 0.000 0.913 64 Q CA 0.107 55.914 55.803 0.007 0.000 1.098 64 Q CB 0.043 28.767 28.738 -0.024 0.000 1.236 64 Q HN 0.495 nan 8.270 nan 0.000 0.436 65 S N -1.604 114.098 115.700 0.004 0.000 2.524 65 S HA 0.184 4.654 4.470 0.000 0.000 0.215 65 S C -0.096 174.669 174.600 0.276 0.000 0.986 65 S CA -0.365 57.892 58.200 0.095 0.000 0.911 65 S CB -0.133 63.144 63.200 0.129 0.000 0.805 65 S HN 0.347 nan 8.310 nan 0.000 0.501 66 Y N -1.091 119.266 120.300 0.094 0.000 2.527 66 Y HA -0.221 4.329 4.550 0.000 0.000 0.021 66 Y C 1.047 176.927 175.900 -0.033 0.000 1.725 66 Y CA -0.035 58.078 58.100 0.023 0.000 1.405 66 Y CB -0.912 37.619 38.460 0.118 0.000 2.052 66 Y HN 0.197 nan 8.280 nan 0.000 0.257 67 M N 1.801 121.401 119.600 0.000 0.000 2.108 67 M HA -0.220 4.260 4.480 0.000 0.000 0.257 67 M C 1.313 177.533 176.300 -0.133 0.000 1.071 67 M CA 2.581 57.804 55.300 -0.127 0.000 1.093 67 M CB -0.500 31.961 32.600 -0.232 0.000 1.345 67 M HN 0.603 nan 8.290 nan 0.000 0.403 68 N N -1.136 117.425 118.700 -0.232 0.000 2.453 68 N HA -0.083 4.657 4.740 0.000 0.000 0.183 68 N C 0.159 175.267 175.510 -0.669 0.000 1.041 68 N CA 0.994 53.745 53.050 -0.498 0.000 0.900 68 N CB -0.199 37.817 38.487 -0.784 0.000 0.961 68 N HN 0.542 nan 8.380 nan 0.000 0.443 69 Y N -0.547 119.763 120.300 0.017 0.000 2.696 69 Y HA 0.354 4.904 4.550 -0.000 0.000 0.260 69 Y C 1.652 177.506 175.900 -0.077 0.000 1.165 69 Y CA -0.451 57.636 58.100 -0.022 0.000 1.189 69 Y CB 0.100 38.565 38.460 0.009 0.000 1.180 69 Y HN -0.107 nan 8.280 nan 0.000 0.538 70 S N 0.215 115.918 115.700 0.005 0.000 2.387 70 S HA -0.218 4.252 4.470 0.000 0.000 0.230 70 S C 2.382 176.937 174.600 -0.075 0.000 1.035 70 S CA 1.662 59.855 58.200 -0.012 0.000 1.014 70 S CB -0.509 62.684 63.200 -0.011 0.000 0.836 70 S HN 0.772 nan 8.310 nan 0.000 0.466 71 G N 1.112 109.831 108.800 -0.134 0.000 2.422 71 G HA2 -0.147 3.813 3.960 0.000 0.000 0.218 71 G HA3 -0.147 3.813 3.960 0.000 0.000 0.218 71 G C 1.196 175.788 174.900 -0.515 0.000 1.140 71 G CA 0.415 45.385 45.100 -0.217 0.000 0.775 71 G HN 0.529 nan 8.290 nan 0.000 0.545 72 E N 0.428 120.225 120.200 -0.671 0.000 2.160 72 E HA -0.081 4.269 4.350 0.000 0.000 0.195 72 E C 2.787 179.276 176.600 -0.184 0.000 0.991 72 E CA 0.823 56.924 56.400 -0.498 0.000 0.810 72 E CB -0.085 29.486 29.700 -0.215 0.000 0.742 72 E HN 0.466 nan 8.360 nan 0.000 0.466 73 A N 0.748 123.500 122.820 -0.112 0.000 1.878 73 A HA -0.028 4.292 4.320 0.000 0.000 0.213 73 A C 2.101 179.666 177.584 -0.033 0.000 1.192 73 A CA 0.530 52.539 52.037 -0.047 0.000 0.619 73 A CB -0.265 18.725 19.000 -0.017 0.000 0.837 73 A HN 0.072 nan 8.150 nan 0.000 0.446 74 I N -0.053 120.489 120.570 -0.046 0.000 2.286 74 I HA -0.117 4.053 4.170 0.000 0.000 0.245 74 I C 2.687 178.797 176.117 -0.011 0.000 1.104 74 I CA 0.980 62.262 61.300 -0.030 0.000 1.397 74 I CB -0.517 37.448 38.000 -0.059 0.000 1.072 74 I HN 0.375 nan 8.210 nan 0.000 0.417 75 G N 1.835 110.630 108.800 -0.008 0.000 2.491 75 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 75 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 75 G C -0.574 174.358 174.900 0.054 0.000 1.180 75 G CA 0.871 45.995 45.100 0.040 0.000 0.774 75 G HN 0.293 nan 8.290 nan 0.000 0.562 76 P HA -0.010 nan 4.420 nan 0.000 0.218 76 P C 2.050 179.408 177.300 0.095 0.000 1.149 76 P CA 0.625 63.764 63.100 0.066 0.000 0.817 76 P CB -0.092 31.637 31.700 0.047 0.000 0.785 77 L N -1.005 120.276 121.223 0.097 0.000 2.056 77 L HA -0.145 4.195 4.340 0.000 0.000 0.207 77 L C 2.475 179.500 176.870 0.258 0.000 1.078 77 L CA 1.536 56.492 54.840 0.193 0.000 0.749 77 L CB -1.151 41.003 42.059 0.159 0.000 0.901 77 L HN -0.057 nan 8.230 nan 0.000 0.433 78 A N -0.088 122.819 122.820 0.145 0.000 1.972 78 A HA -0.175 4.145 4.320 0.000 0.000 0.219 78 A C 2.486 180.139 177.584 0.116 0.000 1.169 78 A CA 1.757 53.866 52.037 0.121 0.000 0.635 78 A CB -0.601 18.422 19.000 0.039 0.000 0.810 78 A HN 0.423 nan 8.150 nan 0.000 0.446 79 A N -1.573 121.304 122.820 0.096 0.000 1.872 79 A HA -0.057 4.263 4.320 0.000 0.000 0.214 79 A C 2.133 179.744 177.584 0.046 0.000 1.187 79 A CA 1.465 53.536 52.037 0.057 0.000 0.614 79 A CB -0.877 18.149 19.000 0.043 0.000 0.826 79 A HN 0.663 nan 8.150 nan 0.000 0.442 80 Y N -0.998 119.254 120.300 -0.079 0.000 2.128 80 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 80 Y C 1.864 177.581 175.900 -0.306 0.000 1.154 80 Y CA 2.240 60.194 58.100 -0.243 0.000 1.149 80 Y CB -0.260 37.963 38.460 -0.396 0.000 0.976 80 Y HN 0.395 nan 8.280 nan 0.000 0.505 81 Y N 0.575 121.018 120.300 0.239 0.000 2.461 81 Y HA 0.080 4.630 4.550 -0.000 0.000 0.277 81 Y C 0.425 176.360 175.900 0.058 0.000 1.182 81 Y CA 0.219 58.415 58.100 0.161 0.000 1.276 81 Y CB -0.140 38.425 38.460 0.176 0.000 1.087 81 Y HN 0.178 nan 8.280 nan 0.000 0.519 82 Q N -0.377 119.490 119.800 0.111 0.000 2.468 82 Q HA -0.170 4.170 4.340 0.000 0.000 0.289 82 Q C -0.886 175.149 176.000 0.060 0.000 1.299 82 Q CA 0.174 56.008 55.803 0.052 0.000 0.838 82 Q CB -1.999 26.751 28.738 0.020 0.000 1.195 82 Q HN 0.138 nan 8.270 nan 0.000 0.456 83 V N 1.845 121.806 119.914 0.077 0.000 2.406 83 V HA 0.305 4.425 4.120 0.000 0.000 0.272 83 V C -1.224 174.843 176.094 -0.044 0.000 1.043 83 V CA -1.233 61.087 62.300 0.033 0.000 0.915 83 V CB 0.699 32.561 31.823 0.064 0.000 0.988 83 V HN 0.155 nan 8.190 nan 0.000 0.466 84 P HA 0.115 nan 4.420 nan 0.000 0.272 84 P C 0.880 178.076 177.300 -0.173 0.000 1.223 84 P CA -0.471 62.519 63.100 -0.183 0.000 0.784 84 P CB 1.104 32.607 31.700 -0.328 0.000 0.923 85 L N 3.043 124.202 121.223 -0.106 0.000 2.034 85 L HA -0.245 4.096 4.340 0.000 0.000 0.217 85 L C 2.595 179.445 176.870 -0.033 0.000 1.077 85 L CA 2.233 57.054 54.840 -0.033 0.000 0.769 85 L CB -0.923 41.149 42.059 0.022 0.000 0.890 85 L HN 0.454 nan 8.230 nan 0.000 0.435 86 R N -1.926 118.494 120.500 -0.135 0.000 2.293 86 R HA -0.130 4.210 4.340 0.000 0.000 0.219 86 R C 1.030 177.185 176.300 -0.241 0.000 1.091 86 R CA 1.845 57.864 56.100 -0.135 0.000 1.004 86 R CB -0.889 29.306 30.300 -0.175 0.000 0.865 86 R HN 0.618 nan 8.270 nan 0.000 0.469 87 H N -0.038 118.683 119.070 -0.581 0.000 2.592 87 H HA 0.333 4.890 4.556 0.000 0.000 0.279 87 H C -0.238 174.806 175.328 -0.474 0.000 1.089 87 H CA -0.629 54.701 56.048 -1.195 0.000 1.150 87 H CB 0.622 29.592 29.762 -1.320 0.000 1.575 87 H HN 0.055 nan 8.280 nan 0.000 0.547 88 I N 2.690 123.228 120.570 -0.053 0.000 2.287 88 I HA 0.050 4.220 4.170 0.000 0.000 0.290 88 I C -0.783 175.450 176.117 0.193 0.000 1.069 88 I CA -0.598 60.729 61.300 0.046 0.000 1.237 88 I CB 0.950 38.908 38.000 -0.071 0.000 1.418 88 I HN 0.042 nan 8.210 nan 0.000 0.481 89 L N 8.206 129.601 121.223 0.287 0.000 2.264 89 L HA 0.443 4.783 4.340 0.000 0.000 0.289 89 L C -0.817 176.207 176.870 0.257 0.000 1.044 89 L CA -0.074 54.974 54.840 0.347 0.000 0.807 89 L CB 0.753 43.051 42.059 0.399 0.000 1.192 89 L HN 0.378 nan 8.230 nan 0.000 0.425 90 L N 6.795 128.213 121.223 0.325 0.000 2.295 90 L HA 0.492 4.832 4.340 0.000 0.000 0.285 90 L C -0.289 176.771 176.870 0.317 0.000 1.035 90 L CA -0.270 54.744 54.840 0.290 0.000 0.806 90 L CB 1.597 43.860 42.059 0.341 0.000 1.214 90 L HN 0.629 nan 8.230 nan 0.000 0.426 91 I N 5.164 125.886 120.570 0.254 0.000 2.436 91 I HA 0.435 4.605 4.170 0.000 0.000 0.289 91 I C -0.901 175.334 176.117 0.196 0.000 1.010 91 I CA -0.739 60.664 61.300 0.172 0.000 1.098 91 I CB 1.712 39.769 38.000 0.095 0.000 1.266 91 I HN 0.555 nan 8.210 nan 0.000 0.434 92 Y N 3.549 123.839 120.300 -0.017 0.000 2.713 92 Y HA 0.416 4.966 4.550 0.000 0.000 0.335 92 Y C -1.456 174.444 175.900 -0.001 0.000 1.222 92 Y CA -1.608 56.451 58.100 -0.070 0.000 1.061 92 Y CB 0.521 38.789 38.460 -0.320 0.000 1.314 92 Y HN 0.556 nan 8.280 nan 0.000 0.453 93 D N 0.904 121.385 120.400 0.136 0.000 2.350 93 D HA 0.219 4.859 4.640 0.000 0.000 0.249 93 D C -1.053 175.398 176.300 0.252 0.000 1.119 93 D CA 0.139 54.242 54.000 0.171 0.000 0.886 93 D CB 1.848 42.827 40.800 0.299 0.000 1.195 93 D HN 0.637 nan 8.370 nan 0.000 0.437 94 D N 1.515 121.989 120.400 0.123 0.000 2.469 94 D HA 0.085 4.725 4.640 0.000 0.000 0.251 94 D C 0.833 177.251 176.300 0.197 0.000 1.173 94 D CA -0.616 53.505 54.000 0.201 0.000 0.882 94 D CB 1.417 42.251 40.800 0.056 0.000 1.129 94 D HN 0.352 nan 8.370 nan 0.000 0.549 95 T N -0.310 114.389 114.554 0.241 0.000 3.163 95 T HA -0.086 4.264 4.350 0.000 0.000 0.260 95 T C 1.444 176.232 174.700 0.147 0.000 1.156 95 T CA 0.858 63.087 62.100 0.214 0.000 1.072 95 T CB -0.128 68.870 68.868 0.217 0.000 0.937 95 T HN 0.223 nan 8.240 nan 0.000 0.528 96 S N 0.175 115.955 115.700 0.134 0.000 2.575 96 S HA 0.375 4.845 4.470 0.000 0.000 0.215 96 S C 0.318 174.963 174.600 0.075 0.000 0.966 96 S CA -0.748 57.510 58.200 0.095 0.000 0.911 96 S CB -0.437 62.821 63.200 0.096 0.000 0.780 96 S HN 0.521 nan 8.310 nan 0.000 0.514 97 L N 1.300 122.570 121.223 0.079 0.000 2.341 97 L HA 0.611 4.951 4.340 0.000 0.000 0.267 97 L C -2.706 174.204 176.870 0.067 0.000 1.009 97 L CA -2.965 51.910 54.840 0.057 0.000 0.819 97 L CB 2.037 44.120 42.059 0.039 0.000 1.323 97 L HN -0.090 nan 8.230 nan 0.000 0.425 98 P HA 0.012 nan 4.420 nan 0.000 0.270 98 P C -0.873 176.466 177.300 0.065 0.000 1.223 98 P CA -0.335 62.800 63.100 0.059 0.000 0.785 98 P CB 0.368 32.090 31.700 0.038 0.000 0.923 99 N N 1.078 119.830 118.700 0.088 0.000 2.359 99 N HA 0.155 4.896 4.740 0.000 0.000 0.261 99 N C 1.370 176.886 175.510 0.009 0.000 1.267 99 N CA 1.929 55.028 53.050 0.081 0.000 0.864 99 N CB -0.381 38.175 38.487 0.115 0.000 1.063 99 N HN 0.697 nan 8.380 nan 0.000 0.474 100 G N 1.374 110.157 108.800 -0.028 0.000 2.225 100 G HA2 -0.262 3.699 3.960 0.000 0.000 0.254 100 G HA3 -0.262 3.699 3.960 0.000 0.000 0.254 100 G C -0.006 174.868 174.900 -0.043 0.000 0.988 100 G CA 0.289 45.347 45.100 -0.070 0.000 0.625 100 G HN 0.596 nan 8.290 nan 0.000 0.527 101 V N 2.290 122.193 119.914 -0.019 0.000 2.530 101 V HA 0.544 4.664 4.120 0.000 0.000 0.282 101 V C 1.017 177.095 176.094 -0.026 0.000 1.048 101 V CA -0.235 62.056 62.300 -0.016 0.000 0.997 101 V CB 1.449 33.273 31.823 0.000 0.000 0.987 101 V HN 0.341 nan 8.190 nan 0.000 0.477 102 L N 5.548 126.754 121.223 -0.029 0.000 2.360 102 L HA 0.737 5.077 4.340 0.000 0.000 0.271 102 L C 0.095 176.952 176.870 -0.022 0.000 1.057 102 L CA -0.577 54.240 54.840 -0.038 0.000 0.803 102 L CB 1.445 43.482 42.059 -0.036 0.000 1.207 102 L HN 0.647 nan 8.230 nan 0.000 0.445 103 R N 1.986 122.469 120.500 -0.028 0.000 2.626 103 R HA 0.602 4.942 4.340 0.000 0.000 0.274 103 R C -2.138 174.172 176.300 0.017 0.000 1.031 103 R CA -0.767 55.334 56.100 0.002 0.000 0.898 103 R CB 2.076 32.382 30.300 0.009 0.000 1.222 103 R HN 0.470 nan 8.270 nan 0.000 0.455 104 L N 2.790 124.044 121.223 0.053 0.000 2.333 104 L HA 0.504 4.844 4.340 0.000 0.000 0.280 104 L C -1.299 175.634 176.870 0.105 0.000 1.004 104 L CA 0.059 54.946 54.840 0.078 0.000 0.820 104 L CB 1.952 44.065 42.059 0.090 0.000 1.247 104 L HN 0.732 nan 8.230 nan 0.000 0.416 105 Q N 3.716 123.578 119.800 0.102 0.000 2.413 105 Q HA 0.497 4.837 4.340 0.000 0.000 0.276 105 Q C -0.364 175.688 176.000 0.087 0.000 1.099 105 Q CA -0.877 54.979 55.803 0.088 0.000 0.814 105 Q CB 2.359 31.127 28.738 0.051 0.000 1.379 105 Q HN 0.481 nan 8.270 nan 0.000 0.436 106 K N 0.939 121.383 120.400 0.074 0.000 2.358 106 K HA 0.156 4.476 4.320 0.000 0.000 0.200 106 K C -0.099 176.484 176.600 -0.028 0.000 1.030 106 K CA 0.374 56.702 56.287 0.067 0.000 1.097 106 K CB 0.588 33.163 32.500 0.125 0.000 0.862 106 K HN 0.595 nan 8.250 nan 0.000 0.534 107 K N -1.387 118.966 120.400 -0.080 0.000 2.680 107 K HA 0.563 4.883 4.320 0.000 0.000 0.295 107 K C -0.716 175.782 176.600 -0.170 0.000 1.052 107 K CA -0.906 55.275 56.287 -0.176 0.000 0.863 107 K CB 1.281 33.717 32.500 -0.106 0.000 1.549 107 K HN -0.036 nan 8.250 nan 0.000 0.391 108 G N -0.753 107.930 108.800 -0.195 0.000 2.347 108 G HA2 0.365 4.325 3.960 0.000 0.000 0.321 108 G HA3 0.365 4.325 3.960 0.000 0.000 0.321 108 G C -0.383 174.421 174.900 -0.160 0.000 1.412 108 G CA -0.462 44.554 45.100 -0.140 0.000 0.990 108 G HN 0.880 nan 8.290 nan 0.000 0.637 109 G N -1.494 107.223 108.800 -0.139 0.000 2.516 109 G HA2 0.502 4.463 3.960 0.000 0.000 0.276 109 G HA3 0.502 4.463 3.960 0.000 0.000 0.276 109 G C 0.827 175.628 174.900 -0.165 0.000 1.390 109 G CA 0.708 45.688 45.100 -0.201 0.000 1.050 109 G HN 1.597 nan 8.290 nan 0.000 0.519 110 H N -2.975 116.089 119.070 -0.011 0.000 2.553 110 H HA 0.329 4.885 4.556 0.000 0.000 0.265 110 H C 1.757 177.102 175.328 0.029 0.000 0.964 110 H CA 0.088 56.125 56.048 -0.018 0.000 1.156 110 H CB -0.122 29.651 29.762 0.018 0.000 1.411 110 H HN 0.974 nan 8.280 nan 0.000 0.558 111 G N 1.647 110.496 108.800 0.082 0.000 2.258 111 G HA2 -0.445 3.515 3.960 0.000 0.000 0.274 111 G HA3 -0.445 3.515 3.960 0.000 0.000 0.274 111 G C 0.508 175.582 174.900 0.291 0.000 1.021 111 G CA 0.397 45.596 45.100 0.165 0.000 0.798 111 G HN 0.635 nan 8.290 nan 0.000 0.507 112 R N -2.153 118.688 120.500 0.568 0.000 3.936 112 R HA -0.211 4.129 4.340 0.000 0.000 0.366 112 R C 0.491 176.883 176.300 0.153 0.000 1.158 112 R CA 1.102 57.385 56.100 0.306 0.000 0.969 112 R CB -2.019 28.382 30.300 0.169 0.000 1.504 112 R HN 0.761 nan 8.270 nan 0.000 0.538 113 H N 1.333 120.473 119.070 0.116 0.000 2.800 113 H HA 0.141 4.697 4.556 0.000 0.000 0.291 113 H C 0.849 176.141 175.328 -0.060 0.000 1.076 113 H CA 0.075 56.158 56.048 0.057 0.000 1.452 113 H CB 0.690 30.474 29.762 0.037 0.000 1.461 113 H HN 0.066 nan 8.280 nan 0.000 0.488 114 N N 3.372 121.978 118.700 -0.157 0.000 2.149 114 N HA -0.128 4.612 4.740 0.000 0.000 0.188 114 N C 2.052 177.534 175.510 -0.046 0.000 1.019 114 N CA 1.367 54.337 53.050 -0.135 0.000 0.857 114 N CB -0.301 38.093 38.487 -0.156 0.000 0.997 114 N HN 0.803 nan 8.380 nan 0.000 0.426 115 G N 0.514 109.381 108.800 0.111 0.000 2.394 115 G HA2 -0.157 3.803 3.960 0.000 0.000 0.214 115 G HA3 -0.157 3.803 3.960 0.000 0.000 0.214 115 G C 1.485 176.444 174.900 0.098 0.000 1.176 115 G CA 0.288 45.458 45.100 0.117 0.000 0.786 115 G HN 0.218 nan 8.290 nan 0.000 0.533 116 L N 0.614 121.924 121.223 0.145 0.000 2.083 116 L HA -0.032 4.308 4.340 0.000 0.000 0.209 116 L C 2.829 179.748 176.870 0.081 0.000 1.083 116 L CA 2.232 57.056 54.840 -0.026 0.000 0.752 116 L CB -0.690 41.202 42.059 -0.279 0.000 0.899 116 L HN 0.429 nan 8.230 nan 0.000 0.433 117 Q N -0.746 119.064 119.800 0.017 0.000 2.050 117 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 117 Q C 2.155 178.162 176.000 0.012 0.000 0.980 117 Q CA 2.014 57.767 55.803 -0.083 0.000 0.840 117 Q CB -0.341 28.113 28.738 -0.472 0.000 0.898 117 Q HN 0.658 nan 8.270 nan 0.000 0.424 118 N N -0.414 118.287 118.700 0.001 0.000 2.223 118 N HA -0.144 4.596 4.740 0.000 0.000 0.185 118 N C 1.765 177.358 175.510 0.138 0.000 1.016 118 N CA 1.299 54.392 53.050 0.071 0.000 0.863 118 N CB 0.150 38.638 38.487 0.002 0.000 0.983 118 N HN 0.147 nan 8.380 nan 0.000 0.429 119 V N 1.590 121.544 119.914 0.065 0.000 2.295 119 V HA -0.206 3.914 4.120 0.000 0.000 0.246 119 V C 2.380 178.507 176.094 0.055 0.000 1.049 119 V CA 1.251 63.559 62.300 0.014 0.000 1.024 119 V CB -0.359 31.408 31.823 -0.094 0.000 0.648 119 V HN 0.258 nan 8.190 nan 0.000 0.447 120 I N 0.293 120.954 120.570 0.151 0.000 2.163 120 I HA -0.300 3.870 4.170 0.000 0.000 0.243 120 I C 2.654 178.854 176.117 0.138 0.000 1.085 120 I CA 2.197 63.631 61.300 0.224 0.000 1.347 120 I CB -0.405 37.771 38.000 0.294 0.000 1.044 120 I HN 0.469 nan 8.210 nan 0.000 0.408 121 E N 0.702 120.972 120.200 0.116 0.000 2.058 121 E HA -0.284 4.066 4.350 0.000 0.000 0.194 121 E C 1.972 178.557 176.600 -0.026 0.000 0.997 121 E CA 1.508 57.933 56.400 0.042 0.000 0.801 121 E CB -0.219 29.497 29.700 0.028 0.000 0.746 121 E HN 0.589 nan 8.360 nan 0.000 0.450 122 H N -0.363 118.717 119.070 0.017 0.000 2.563 122 H HA 0.035 4.591 4.556 0.000 0.000 0.272 122 H C 0.885 176.207 175.328 -0.010 0.000 1.005 122 H CA 0.577 56.628 56.048 0.006 0.000 1.171 122 H CB 0.265 30.031 29.762 0.006 0.000 1.351 122 H HN 0.253 nan 8.280 nan 0.000 0.602 123 L N 0.698 121.963 121.223 0.070 0.000 2.984 123 L HA 0.066 4.406 4.340 0.000 0.000 0.246 123 L C 0.213 177.108 176.870 0.041 0.000 1.268 123 L CA -0.089 54.769 54.840 0.031 0.000 1.054 123 L CB 0.295 42.341 42.059 -0.022 0.000 1.393 123 L HN 0.066 nan 8.230 nan 0.000 0.532 124 D N 1.193 121.605 120.400 0.020 0.000 2.945 124 D HA -0.201 4.439 4.640 0.000 0.000 0.225 124 D C 1.337 177.654 176.300 0.029 0.000 1.158 124 D CA 1.176 55.182 54.000 0.011 0.000 0.805 124 D CB -0.607 40.201 40.800 0.014 0.000 1.098 124 D HN 0.719 nan 8.370 nan 0.000 0.426 125 G N -0.269 108.559 108.800 0.047 0.000 2.212 125 G HA2 -0.396 3.564 3.960 0.000 0.000 0.266 125 G HA3 -0.396 3.564 3.960 0.000 0.000 0.266 125 G C 0.465 175.423 174.900 0.096 0.000 0.978 125 G CA 0.650 45.791 45.100 0.067 0.000 0.632 125 G HN 0.523 nan 8.290 nan 0.000 0.537 126 R N 0.005 120.571 120.500 0.110 0.000 2.623 126 R HA 0.457 4.797 4.340 0.000 0.000 0.271 126 R C 1.255 177.699 176.300 0.240 0.000 1.043 126 R CA 0.275 56.458 56.100 0.138 0.000 1.083 126 R CB 0.380 30.757 30.300 0.128 0.000 0.974 126 R HN 0.345 nan 8.270 nan 0.000 0.436 127 R N 1.412 121.989 120.500 0.129 0.000 2.446 127 R HA 0.020 4.360 4.340 0.000 0.000 0.254 127 R C -0.240 175.930 176.300 -0.216 0.000 0.918 127 R CA 0.013 56.094 56.100 -0.031 0.000 1.069 127 R CB 0.633 30.883 30.300 -0.084 0.000 1.194 127 R HN 0.499 nan 8.270 nan 0.000 0.534 128 E N 1.583 121.771 120.200 -0.019 0.000 2.594 128 E HA 0.050 4.400 4.350 0.000 0.000 0.300 128 E C -0.722 175.905 176.600 0.044 0.000 1.568 128 E CA 0.065 56.444 56.400 -0.034 0.000 1.811 128 E CB -0.554 29.151 29.700 0.009 0.000 1.458 128 E HN 0.186 nan 8.360 nan 0.000 0.470 129 F N -1.397 118.571 119.950 0.030 0.000 2.522 129 F HA 0.760 5.287 4.527 -0.000 0.000 0.324 129 F C -2.621 173.226 175.800 0.080 0.000 1.077 129 F CA -3.878 54.145 58.000 0.037 0.000 0.944 129 F CB 1.059 40.077 39.000 0.030 0.000 1.175 129 F HN -0.212 nan 8.300 nan 0.000 0.468 130 P HA 0.379 nan 4.420 nan 0.000 0.274 130 P C -1.322 176.148 177.300 0.284 0.000 1.231 130 P CA -0.369 62.862 63.100 0.219 0.000 0.790 130 P CB 1.156 33.041 31.700 0.308 0.000 0.951 131 R N 1.210 121.832 120.500 0.203 0.000 2.673 131 R HA 0.638 4.978 4.340 0.000 0.000 0.281 131 R C -1.030 175.383 176.300 0.188 0.000 0.991 131 R CA -0.849 55.412 56.100 0.268 0.000 0.896 131 R CB 1.211 31.707 30.300 0.327 0.000 1.201 131 R HN 0.322 nan 8.270 nan 0.000 0.457 132 L N 1.182 122.493 121.223 0.147 0.000 2.318 132 L HA 0.541 4.881 4.340 0.000 0.000 0.277 132 L C -0.947 175.818 176.870 -0.175 0.000 1.008 132 L CA 0.069 54.917 54.840 0.013 0.000 0.846 132 L CB 1.752 43.814 42.059 0.005 0.000 1.220 132 L HN 0.613 nan 8.230 nan 0.000 0.423 133 S N 5.756 121.304 115.700 -0.253 0.000 2.537 133 S HA 0.581 5.051 4.470 0.000 0.000 0.275 133 S C -0.068 174.343 174.600 -0.315 0.000 1.272 133 S CA -0.253 57.612 58.200 -0.557 0.000 1.050 133 S CB 0.698 63.718 63.200 -0.301 0.000 0.961 133 S HN 0.507 nan 8.310 nan 0.000 0.496 134 I N 2.786 123.161 120.570 -0.326 0.000 2.359 134 I HA 0.304 4.474 4.170 0.000 0.000 0.284 134 I C 0.975 177.057 176.117 -0.058 0.000 1.018 134 I CA -0.523 60.693 61.300 -0.139 0.000 1.173 134 I CB 1.026 38.974 38.000 -0.088 0.000 1.326 134 I HN 0.694 nan 8.210 nan 0.000 0.462 135 G N 5.883 114.670 108.800 -0.022 0.000 2.380 135 G HA2 0.297 4.257 3.960 0.000 0.000 0.242 135 G HA3 0.297 4.257 3.960 0.000 0.000 0.242 135 G C 0.645 175.611 174.900 0.110 0.000 1.298 135 G CA -0.156 44.970 45.100 0.044 0.000 0.878 135 G HN 0.874 nan 8.290 nan 0.000 0.542 136 I N -0.126 120.553 120.570 0.182 0.000 4.338 136 I HA 0.520 4.690 4.170 0.000 0.000 0.329 136 I C 1.004 177.329 176.117 0.346 0.000 1.378 136 I CA 0.128 61.603 61.300 0.292 0.000 1.170 136 I CB -0.009 38.163 38.000 0.287 0.000 1.206 136 I HN 0.971 nan 8.210 nan 0.000 0.432 137 G N 2.310 111.258 108.800 0.246 0.000 2.750 137 G HA2 -0.204 3.756 3.960 0.000 0.000 0.228 137 G HA3 -0.204 3.756 3.960 0.000 0.000 0.228 137 G C -0.182 174.829 174.900 0.185 0.000 1.367 137 G CA -0.063 45.151 45.100 0.190 0.000 0.871 137 G HN 0.846 nan 8.290 nan 0.000 0.560 138 S N 0.082 115.777 115.700 -0.008 0.000 2.745 138 S HA 0.818 5.288 4.470 0.000 0.000 0.292 138 S C -2.720 171.453 174.600 -0.711 0.000 1.133 138 S CA -1.044 57.033 58.200 -0.204 0.000 0.998 138 S CB 2.103 65.217 63.200 -0.143 0.000 1.087 138 S HN 0.738 nan 8.310 nan 0.000 0.551 139 P HA 0.302 nan 4.420 nan 0.000 0.271 139 P C -2.414 174.539 177.300 -0.578 0.000 1.220 139 P CA -1.020 61.288 63.100 -1.322 0.000 0.768 139 P CB -0.720 30.531 31.700 -0.749 0.000 0.848 140 P HA -0.023 nan 4.420 nan 0.000 0.268 140 P C 1.113 178.335 177.300 -0.130 0.000 1.208 140 P CA 0.594 63.588 63.100 -0.176 0.000 0.777 140 P CB 0.264 31.919 31.700 -0.074 0.000 0.875 141 G N 3.001 111.751 108.800 -0.085 0.000 2.685 141 G HA2 -0.340 3.620 3.960 0.000 0.000 0.357 141 G HA3 -0.340 3.620 3.960 0.000 0.000 0.357 141 G C 0.775 175.633 174.900 -0.070 0.000 1.272 141 G CA 0.834 45.897 45.100 -0.061 0.000 0.972 141 G HN 0.610 nan 8.290 nan 0.000 0.550 142 K N 0.349 120.718 120.400 -0.052 0.000 2.358 142 K HA 0.277 4.597 4.320 0.000 0.000 0.197 142 K C 1.427 177.999 176.600 -0.047 0.000 1.025 142 K CA -0.012 56.246 56.287 -0.048 0.000 1.104 142 K CB 0.083 32.564 32.500 -0.030 0.000 0.855 142 K HN 0.620 nan 8.250 nan 0.000 0.531 143 M N 2.599 122.168 119.600 -0.051 0.000 2.209 143 M HA -0.143 4.337 4.480 0.000 0.000 0.361 143 M C -0.135 176.145 176.300 -0.033 0.000 1.211 143 M CA 0.675 55.957 55.300 -0.031 0.000 0.899 143 M CB 0.231 32.816 32.600 -0.025 0.000 1.817 143 M HN 0.053 nan 8.290 nan 0.000 0.476 144 D N 6.945 127.344 120.400 -0.001 0.000 2.450 144 D HA 0.086 4.726 4.640 0.000 0.000 0.247 144 D C -1.715 174.603 176.300 0.029 0.000 1.162 144 D CA -1.181 52.822 54.000 0.004 0.000 0.879 144 D CB 0.942 41.749 40.800 0.010 0.000 1.163 144 D HN 0.329 nan 8.370 nan 0.000 0.472 145 P HA -0.235 nan 4.420 nan 0.000 0.215 145 P C 1.365 178.712 177.300 0.078 0.000 1.157 145 P CA 1.158 64.283 63.100 0.042 0.000 0.874 145 P CB 0.066 31.767 31.700 0.001 0.000 0.790 146 R N 0.043 120.549 120.500 0.008 0.000 2.083 146 R HA -0.137 4.203 4.340 0.000 0.000 0.237 146 R C 2.245 178.538 176.300 -0.012 0.000 1.137 146 R CA 1.903 57.984 56.100 -0.033 0.000 0.951 146 R CB -0.895 29.384 30.300 -0.035 0.000 0.851 146 R HN 0.091 nan 8.270 nan 0.000 0.434 147 A N 0.372 123.209 122.820 0.029 0.000 1.902 147 A HA -0.193 4.127 4.320 0.000 0.000 0.217 147 A C 1.965 179.580 177.584 0.051 0.000 1.181 147 A CA 1.264 53.322 52.037 0.035 0.000 0.623 147 A CB -0.776 18.254 19.000 0.049 0.000 0.818 147 A HN 0.542 nan 8.150 nan 0.000 0.443 148 F N 0.693 120.598 119.950 -0.075 0.000 2.171 148 F HA -0.122 4.405 4.527 0.000 0.000 0.300 148 F C 1.794 177.519 175.800 -0.126 0.000 1.090 148 F CA 1.549 59.498 58.000 -0.085 0.000 1.293 148 F CB -0.289 38.670 39.000 -0.069 0.000 1.013 148 F HN 0.140 nan 8.300 nan 0.000 0.486 149 L N -0.239 120.858 121.223 -0.210 0.000 2.141 149 L HA -0.150 4.190 4.340 0.000 0.000 0.209 149 L C 1.670 178.369 176.870 -0.286 0.000 1.094 149 L CA 0.837 55.453 54.840 -0.373 0.000 0.763 149 L CB -0.509 41.260 42.059 -0.484 0.000 0.908 149 L HN 0.153 nan 8.230 nan 0.000 0.437 150 L N -0.721 120.404 121.223 -0.164 0.000 2.791 150 L HA 0.178 4.518 4.340 0.000 0.000 0.239 150 L C 0.361 177.184 176.870 -0.078 0.000 1.203 150 L CA -0.131 54.679 54.840 -0.051 0.000 1.002 150 L CB -0.014 42.075 42.059 0.051 0.000 1.295 150 L HN 0.235 nan 8.230 nan 0.000 0.504 151 Q N 0.565 120.255 119.800 -0.183 0.000 2.297 151 Q HA 0.442 4.782 4.340 0.000 0.000 0.269 151 Q C -0.411 175.422 176.000 -0.278 0.000 1.051 151 Q CA -0.554 55.144 55.803 -0.174 0.000 0.869 151 Q CB 2.835 31.493 28.738 -0.132 0.000 1.346 151 Q HN 0.120 nan 8.270 nan 0.000 0.457 152 K N 0.586 120.876 120.400 -0.183 0.000 2.107 152 K HA 0.302 4.622 4.320 0.000 0.000 0.251 152 K C -0.148 176.328 176.600 -0.208 0.000 1.012 152 K CA -0.228 55.946 56.287 -0.189 0.000 0.920 152 K CB 0.427 32.908 32.500 -0.032 0.000 1.033 152 K HN 0.334 nan 8.250 nan 0.000 0.478 153 F N 0.853 120.769 119.950 -0.058 0.000 2.459 153 F HA -0.035 4.492 4.527 0.000 0.000 0.346 153 F C 1.531 177.327 175.800 -0.007 0.000 1.128 153 F CA -0.093 57.881 58.000 -0.043 0.000 1.268 153 F CB 0.682 39.660 39.000 -0.037 0.000 1.161 153 F HN 0.511 nan 8.300 nan 0.000 0.583 154 S N 0.840 116.674 115.700 0.223 0.000 2.596 154 S HA 0.032 4.502 4.470 0.000 0.000 0.260 154 S C 1.126 175.799 174.600 0.121 0.000 1.336 154 S CA -0.377 57.907 58.200 0.140 0.000 0.993 154 S CB 1.009 64.282 63.200 0.121 0.000 0.923 154 S HN 0.634 nan 8.310 nan 0.000 0.567 155 S N 1.215 116.964 115.700 0.081 0.000 2.370 155 S HA -0.124 4.346 4.470 0.000 0.000 0.226 155 S C 1.793 176.419 174.600 0.043 0.000 1.033 155 S CA 1.816 60.051 58.200 0.058 0.000 1.011 155 S CB -0.680 62.546 63.200 0.044 0.000 0.852 155 S HN 0.824 nan 8.310 nan 0.000 0.457 156 E N 1.256 121.484 120.200 0.047 0.000 2.107 156 E HA -0.075 4.275 4.350 0.000 0.000 0.191 156 E C 2.016 178.627 176.600 0.018 0.000 0.982 156 E CA 0.901 57.320 56.400 0.031 0.000 0.809 156 E CB -0.217 29.504 29.700 0.035 0.000 0.756 156 E HN 0.549 nan 8.360 nan 0.000 0.459 157 E N 0.248 120.477 120.200 0.049 0.000 2.077 157 E HA -0.216 4.134 4.350 0.000 0.000 0.193 157 E C 2.034 178.555 176.600 -0.132 0.000 0.989 157 E CA 0.997 57.408 56.400 0.018 0.000 0.800 157 E CB -0.036 29.783 29.700 0.199 0.000 0.746 157 E HN -0.049 nan 8.360 nan 0.000 0.452 158 R N 1.033 121.493 120.500 -0.066 0.000 2.091 158 R HA -0.132 4.208 4.340 0.000 0.000 0.238 158 R C 1.986 178.207 176.300 -0.132 0.000 1.136 158 R CA 1.293 57.316 56.100 -0.128 0.000 0.959 158 R CB -0.898 29.404 30.300 0.003 0.000 0.856 158 R HN 0.066 nan 8.270 nan 0.000 0.437 159 V N 0.879 120.749 119.914 -0.074 0.000 2.407 159 V HA -0.229 3.891 4.120 0.000 0.000 0.248 159 V C 2.259 178.301 176.094 -0.085 0.000 1.055 159 V CA 2.167 64.430 62.300 -0.061 0.000 1.049 159 V CB -0.464 31.340 31.823 -0.032 0.000 0.662 159 V HN 0.439 nan 8.190 nan 0.000 0.455 160 Q N -0.953 118.785 119.800 -0.103 0.000 2.137 160 Q HA -0.071 4.269 4.340 0.000 0.000 0.198 160 Q C 2.267 178.169 176.000 -0.164 0.000 0.960 160 Q CA 1.083 56.822 55.803 -0.108 0.000 0.847 160 Q CB -0.074 28.611 28.738 -0.088 0.000 0.915 160 Q HN 0.449 nan 8.270 nan 0.000 0.448 161 I N 1.520 121.924 120.570 -0.276 0.000 2.226 161 I HA -0.233 3.937 4.170 0.000 0.000 0.245 161 I C 1.504 177.494 176.117 -0.212 0.000 1.100 161 I CA 1.355 62.443 61.300 -0.353 0.000 1.374 161 I CB -1.016 36.555 38.000 -0.715 0.000 1.057 161 I HN 0.192 nan 8.210 nan 0.000 0.413 162 D N 0.500 120.800 120.400 -0.166 0.000 2.149 162 D HA -0.148 4.492 4.640 0.000 0.000 0.198 162 D C 2.173 178.426 176.300 -0.078 0.000 0.990 162 D CA 1.513 55.454 54.000 -0.099 0.000 0.839 162 D CB -0.260 40.499 40.800 -0.069 0.000 0.948 162 D HN 0.250 nan 8.370 nan 0.000 0.460 163 T N 0.312 114.819 114.554 -0.079 0.000 2.821 163 T HA -0.062 4.288 4.350 0.000 0.000 0.267 163 T C 1.956 176.619 174.700 -0.062 0.000 1.046 163 T CA 1.286 63.350 62.100 -0.060 0.000 1.139 163 T CB -0.175 68.660 68.868 -0.054 0.000 0.871 163 T HN 0.195 nan 8.240 nan 0.000 0.454 164 A N 1.180 123.952 122.820 -0.080 0.000 1.930 164 A HA 0.051 4.371 4.320 0.000 0.000 0.217 164 A C 2.228 179.772 177.584 -0.066 0.000 1.175 164 A CA 1.048 53.041 52.037 -0.074 0.000 0.627 164 A CB -0.723 18.222 19.000 -0.092 0.000 0.815 164 A HN 0.490 nan 8.150 nan 0.000 0.443 165 L N -0.678 120.502 121.223 -0.071 0.000 2.083 165 L HA -0.155 4.185 4.340 0.000 0.000 0.209 165 L C 2.523 179.366 176.870 -0.046 0.000 1.083 165 L CA 1.138 55.946 54.840 -0.054 0.000 0.752 165 L CB -0.574 41.456 42.059 -0.049 0.000 0.899 165 L HN 0.259 nan 8.230 nan 0.000 0.433 166 E N 0.079 120.252 120.200 -0.045 0.000 2.106 166 E HA -0.257 4.093 4.350 0.000 0.000 0.192 166 E C 2.070 178.646 176.600 -0.040 0.000 0.984 166 E CA 1.056 57.432 56.400 -0.039 0.000 0.806 166 E CB -0.160 29.519 29.700 -0.035 0.000 0.750 166 E HN 0.542 nan 8.360 nan 0.000 0.458 167 Q N 0.110 119.885 119.800 -0.042 0.000 2.119 167 Q HA -0.087 4.253 4.340 0.000 0.000 0.201 167 Q C 2.066 178.040 176.000 -0.044 0.000 0.972 167 Q CA 1.540 57.319 55.803 -0.039 0.000 0.847 167 Q CB -0.275 28.441 28.738 -0.037 0.000 0.903 167 Q HN 0.259 nan 8.270 nan 0.000 0.433 168 G N 0.311 109.083 108.800 -0.046 0.000 2.422 168 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 168 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 168 G C 1.422 176.288 174.900 -0.056 0.000 1.146 168 G CA 0.983 46.054 45.100 -0.049 0.000 0.769 168 G HN 0.288 nan 8.290 nan 0.000 0.547 169 V N 1.524 121.406 119.914 -0.054 0.000 2.287 169 V HA -0.206 3.914 4.120 0.000 0.000 0.248 169 V C 2.587 178.637 176.094 -0.074 0.000 1.053 169 V CA 2.267 64.530 62.300 -0.061 0.000 1.027 169 V CB -0.324 31.468 31.823 -0.052 0.000 0.646 169 V HN 0.540 nan 8.190 nan 0.000 0.447 170 D N 0.368 120.728 120.400 -0.066 0.000 2.123 170 D HA -0.136 4.504 4.640 0.000 0.000 0.200 170 D C 2.143 178.392 176.300 -0.086 0.000 0.976 170 D CA 1.554 55.512 54.000 -0.071 0.000 0.831 170 D CB 0.177 40.945 40.800 -0.054 0.000 0.974 170 D HN 0.375 nan 8.370 nan 0.000 0.469 171 A N 0.711 123.485 122.820 -0.077 0.000 1.908 171 A HA -0.108 4.212 4.320 0.000 0.000 0.218 171 A C 2.672 180.180 177.584 -0.127 0.000 1.181 171 A CA 1.592 53.577 52.037 -0.085 0.000 0.627 171 A CB -0.811 18.153 19.000 -0.060 0.000 0.818 171 A HN 0.237 nan 8.150 nan 0.000 0.445 172 V N -0.133 119.705 119.914 -0.127 0.000 2.358 172 V HA -0.243 3.877 4.120 0.000 0.000 0.246 172 V C 2.621 178.562 176.094 -0.255 0.000 1.047 172 V CA 2.100 64.293 62.300 -0.179 0.000 1.035 172 V CB -0.794 30.947 31.823 -0.137 0.000 0.658 172 V HN 0.516 nan 8.190 nan 0.000 0.452 173 R N -0.233 120.146 120.500 -0.203 0.000 2.096 173 R HA -0.176 4.164 4.340 0.000 0.000 0.240 173 R C 2.405 178.561 176.300 -0.239 0.000 1.139 173 R CA 2.096 58.065 56.100 -0.218 0.000 0.952 173 R CB -0.782 29.427 30.300 -0.151 0.000 0.854 173 R HN 0.508 nan 8.270 nan 0.000 0.436 174 T N 1.784 116.220 114.554 -0.196 0.000 2.708 174 T HA -0.136 4.214 4.350 0.000 0.000 0.266 174 T C 1.771 176.317 174.700 -0.257 0.000 1.037 174 T CA 1.191 63.178 62.100 -0.189 0.000 1.146 174 T CB -0.267 68.516 68.868 -0.141 0.000 0.865 174 T HN 0.122 nan 8.240 nan 0.000 0.435 175 L N 1.448 122.491 121.223 -0.301 0.000 2.013 175 L HA -0.091 4.249 4.340 0.000 0.000 0.212 175 L C 2.413 178.989 176.870 -0.489 0.000 1.073 175 L CA 1.665 56.288 54.840 -0.361 0.000 0.753 175 L CB -0.781 41.093 42.059 -0.308 0.000 0.890 175 L HN 0.075 nan 8.230 nan 0.000 0.432 176 V N -0.225 119.243 119.914 -0.743 0.000 2.343 176 V HA -0.297 3.823 4.120 0.000 0.000 0.247 176 V C 2.534 178.296 176.094 -0.554 0.000 1.051 176 V CA 2.117 63.736 62.300 -1.135 0.000 1.036 176 V CB -0.589 30.566 31.823 -1.112 0.000 0.654 176 V HN 0.479 nan 8.190 nan 0.000 0.451 177 L N 0.464 121.482 121.223 -0.342 0.000 2.109 177 L HA -0.161 4.179 4.340 0.000 0.000 0.207 177 L C 2.600 179.409 176.870 -0.101 0.000 1.086 177 L CA 1.805 56.536 54.840 -0.181 0.000 0.760 177 L CB -0.797 41.175 42.059 -0.145 0.000 0.910 177 L HN 0.454 nan 8.230 nan 0.000 0.437 178 K N 0.990 121.321 120.400 -0.114 0.000 2.281 178 K HA 0.014 4.335 4.320 0.000 0.000 0.203 178 K C 1.099 177.704 176.600 0.009 0.000 1.046 178 K CA 0.745 56.996 56.287 -0.060 0.000 0.938 178 K CB -0.528 31.913 32.500 -0.098 0.000 0.737 178 K HN 0.227 nan 8.250 nan 0.000 0.458 186 R N 2.185 122.520 120.500 -0.274 0.000 2.500 186 R HA 0.641 4.981 4.340 0.000 0.000 0.277 186 R C -0.677 175.258 176.300 -0.608 0.000 1.026 186 R CA -0.373 55.580 56.100 -0.244 0.000 1.058 186 R CB 0.991 31.217 30.300 -0.124 0.000 1.078 186 R HN 0.172 nan 8.270 nan 0.000 0.509 187 F N 0.120 120.081 119.950 0.019 0.000 2.565 187 F HA 0.360 4.887 4.527 -0.000 0.000 0.313 187 F C -0.074 175.731 175.800 0.009 0.000 1.091 187 F CA -0.855 57.154 58.000 0.015 0.000 0.915 187 F CB 1.963 40.974 39.000 0.020 0.000 1.208 187 F HN 0.444 nan 8.300 nan 0.000 0.453 188 N N 2.613 121.394 118.700 0.134 0.000 2.456 188 N HA 0.744 5.484 4.740 0.000 0.000 0.296 188 N C -1.527 174.038 175.510 0.091 0.000 1.102 188 N CA -0.845 52.253 53.050 0.081 0.000 0.924 188 N CB 1.792 40.301 38.487 0.036 0.000 1.186 188 N HN 0.355 nan 8.380 nan 0.000 0.492 189 L N 1.116 122.374 121.223 0.058 0.000 2.334 189 L HA 0.725 5.065 4.340 0.000 0.000 0.273 189 L C -0.775 176.108 176.870 0.022 0.000 1.013 189 L CA -1.127 53.736 54.840 0.039 0.000 0.816 189 L CB 1.627 43.699 42.059 0.022 0.000 1.278 189 L HN 0.207 nan 8.230 nan 0.000 0.431 190 V N 1.662 121.585 119.914 0.015 0.000 2.638 190 V HA 0.313 4.433 4.120 0.000 0.000 0.306 190 V C -0.223 175.870 176.094 -0.002 0.000 1.052 190 V CA -0.611 61.693 62.300 0.007 0.000 0.885 190 V CB 1.813 33.641 31.823 0.009 0.000 0.999 190 V HN 0.894 nan 8.190 nan 0.000 0.424 191 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 191 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 191 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 191 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481