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 2r0b_1_A DATA FIRST_RESID 26 DATA SEQUENCE RREMQEILPG LFLGPYSSAM KSKLPVLQKH GITHIICIRQ NIEANFIKPN DATA SEQUENCE FQQLFRYLVL DIADNPVENI IRFFPMTKEF IDGSLQMGGK VLVHGNAGIS DATA SEQUENCE RSAAFVIAYI METFGMKYRD AFAYVQERRF CINPNAGFVH QLQEYEAIYL DATA SEQUENCE A 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 26 R HA 0.000 nan 4.340 nan 0.000 0.208 26 R C 0.000 176.265 176.300 -0.058 0.000 0.893 26 R CA 0.000 56.044 56.100 -0.094 0.000 0.921 26 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 27 R N 1.458 121.940 120.500 -0.031 0.000 2.426 27 R HA 0.215 4.554 4.340 -0.003 0.000 0.263 27 R C -0.478 175.778 176.300 -0.073 0.000 0.961 27 R CA 0.525 56.586 56.100 -0.065 0.000 1.086 27 R CB 0.514 30.779 30.300 -0.058 0.000 1.186 27 R HN 0.467 nan 8.270 nan 0.000 0.537 28 E N 0.799 120.971 120.200 -0.047 0.000 2.392 28 E HA 0.329 4.677 4.350 -0.003 0.000 0.269 28 E C -0.519 176.063 176.600 -0.030 0.000 0.924 28 E CA -1.090 55.287 56.400 -0.038 0.000 0.784 28 E CB 1.346 31.040 29.700 -0.010 0.000 1.292 28 E HN -0.043 nan 8.360 nan 0.000 0.447 29 M N 0.607 120.194 119.600 -0.022 0.000 2.274 29 M HA 0.439 4.918 4.480 -0.003 0.000 0.344 29 M C -0.934 175.395 176.300 0.048 0.000 1.161 29 M CA -0.479 54.831 55.300 0.017 0.000 1.126 29 M CB 1.261 33.869 32.600 0.014 0.000 1.522 29 M HN 0.374 nan 8.290 nan 0.000 0.461 30 Q N 1.590 121.425 119.800 0.058 0.000 2.342 30 Q HA 0.363 4.701 4.340 -0.003 0.000 0.267 30 Q C -1.341 174.631 176.000 -0.045 0.000 1.038 30 Q CA -0.523 55.290 55.803 0.015 0.000 0.832 30 Q CB 2.311 31.025 28.738 -0.040 0.000 1.323 30 Q HN 0.749 nan 8.270 nan 0.000 0.448 31 E N 2.724 122.782 120.200 -0.236 0.000 2.299 31 E HA 0.005 4.354 4.350 -0.003 0.000 0.272 31 E C 0.188 176.579 176.600 -0.348 0.000 1.043 31 E CA 0.026 56.025 56.400 -0.667 0.000 0.895 31 E CB 0.448 29.672 29.700 -0.794 0.000 1.011 31 E HN 0.542 nan 8.360 nan 0.000 0.432 32 I N 4.542 124.938 120.570 -0.290 0.000 2.628 32 I HA 0.040 4.209 4.170 -0.003 0.000 0.255 32 I C 0.652 176.758 176.117 -0.019 0.000 1.119 32 I CA 0.734 61.968 61.300 -0.111 0.000 1.448 32 I CB -0.868 37.114 38.000 -0.030 0.000 1.133 32 I HN 0.467 nan 8.210 nan 0.000 0.438 33 L N -3.122 118.042 121.223 -0.099 0.000 2.491 33 L HA 0.662 5.001 4.340 -0.003 0.000 0.254 33 L C -2.965 173.840 176.870 -0.108 0.000 1.048 33 L CA -1.976 52.824 54.840 -0.067 0.000 0.855 33 L CB 0.592 42.585 42.059 -0.110 0.000 1.466 33 L HN -0.304 nan 8.230 nan 0.000 0.409 34 P HA 0.200 nan 4.420 nan 0.000 0.258 34 P C 0.837 178.122 177.300 -0.024 0.000 1.187 34 P CA 1.606 64.688 63.100 -0.030 0.000 0.767 34 P CB 0.380 32.103 31.700 0.038 0.000 0.770 35 G N 2.162 110.923 108.800 -0.065 0.000 2.179 35 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.260 35 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.260 35 G C -0.353 174.579 174.900 0.054 0.000 0.977 35 G CA -0.085 45.051 45.100 0.060 0.000 0.641 35 G HN 0.587 nan 8.290 nan 0.000 0.533 36 L N 0.670 121.814 121.223 -0.132 0.000 2.372 36 L HA 0.859 5.198 4.340 -0.003 0.000 0.274 36 L C -0.776 175.990 176.870 -0.174 0.000 0.988 36 L CA -1.499 53.305 54.840 -0.060 0.000 0.833 36 L CB 0.849 42.849 42.059 -0.099 0.000 1.236 36 L HN 0.034 nan 8.230 nan 0.000 0.410 37 F N 5.119 125.041 119.950 -0.047 0.000 2.507 37 F HA 0.708 5.233 4.527 -0.003 0.000 0.327 37 F C -0.529 175.254 175.800 -0.028 0.000 1.068 37 F CA -0.874 57.094 58.000 -0.053 0.000 0.965 37 F CB 2.026 40.973 39.000 -0.089 0.000 1.192 37 F HN 0.355 nan 8.300 nan 0.000 0.476 38 L N 1.670 122.983 121.223 0.150 0.000 2.410 38 L HA 0.949 5.288 4.340 -0.003 0.000 0.270 38 L C -0.644 176.276 176.870 0.083 0.000 0.983 38 L CA -0.032 54.869 54.840 0.101 0.000 0.822 38 L CB 1.703 43.797 42.059 0.058 0.000 1.285 38 L HN 0.674 nan 8.230 nan 0.000 0.409 39 G N 3.813 112.671 108.800 0.096 0.000 2.649 39 G HA2 0.673 4.631 3.960 -0.003 0.000 0.290 39 G HA3 0.673 4.631 3.960 -0.003 0.000 0.290 39 G C -3.341 171.609 174.900 0.084 0.000 1.426 39 G CA -0.960 44.175 45.100 0.059 0.000 0.794 39 G HN 0.474 nan 8.290 nan 0.000 0.483 40 P HA 0.153 nan 4.420 nan 0.000 0.282 40 P C 0.351 177.630 177.300 -0.034 0.000 1.287 40 P CA -0.465 62.654 63.100 0.031 0.000 0.792 40 P CB 0.764 32.426 31.700 -0.064 0.000 1.163 41 Y N -1.113 119.191 120.300 0.007 0.000 2.333 41 Y HA -0.130 4.419 4.550 -0.003 0.000 0.290 41 Y C 1.950 177.729 175.900 -0.201 0.000 1.144 41 Y CA 1.602 59.589 58.100 -0.188 0.000 1.228 41 Y CB -1.940 36.506 38.460 -0.023 0.000 0.985 41 Y HN 0.095 nan 8.280 nan 0.000 0.542 42 S N 0.545 115.686 115.700 -0.932 0.000 2.440 42 S HA -0.228 4.240 4.470 -0.003 0.000 0.238 42 S C 2.023 176.459 174.600 -0.273 0.000 1.010 42 S CA 1.341 59.160 58.200 -0.634 0.000 0.972 42 S CB -0.708 62.161 63.200 -0.553 0.000 0.774 42 S HN 0.780 nan 8.310 nan 0.000 0.501 43 S N 1.050 116.607 115.700 -0.239 0.000 2.515 43 S HA 0.273 4.742 4.470 -0.003 0.000 0.231 43 S C 1.200 175.738 174.600 -0.104 0.000 0.987 43 S CA 0.418 58.533 58.200 -0.141 0.000 0.936 43 S CB -0.114 63.020 63.200 -0.110 0.000 0.766 43 S HN 0.494 nan 8.310 nan 0.000 0.528 44 A N 0.499 123.239 122.820 -0.133 0.000 2.606 44 A HA 0.590 4.908 4.320 -0.003 0.000 0.290 44 A C 0.407 178.063 177.584 0.121 0.000 1.174 44 A CA -0.639 51.405 52.037 0.012 0.000 0.958 44 A CB -0.165 18.797 19.000 -0.063 0.000 1.194 44 A HN 0.471 nan 8.150 nan 0.000 0.526 45 M N -0.003 119.642 119.600 0.075 0.000 2.198 45 M HA 0.171 4.649 4.480 -0.003 0.000 0.315 45 M C 1.233 177.627 176.300 0.157 0.000 1.134 45 M CA -0.446 54.893 55.300 0.066 0.000 1.171 45 M CB 0.577 33.214 32.600 0.062 0.000 1.413 45 M HN 0.049 nan 8.290 nan 0.000 0.467 46 K N 0.607 121.017 120.400 0.017 0.000 2.059 46 K HA -0.151 4.167 4.320 -0.003 0.000 0.212 46 K C 1.965 178.766 176.600 0.336 0.000 1.050 46 K CA 2.191 58.554 56.287 0.127 0.000 0.927 46 K CB -0.863 31.646 32.500 0.016 0.000 0.714 46 K HN 0.856 nan 8.250 nan 0.000 0.447 47 S N 0.691 116.501 115.700 0.183 0.000 2.474 47 S HA -0.026 4.442 4.470 -0.003 0.000 0.235 47 S C 1.438 176.120 174.600 0.135 0.000 0.997 47 S CA 0.739 59.021 58.200 0.138 0.000 0.949 47 S CB 0.031 63.280 63.200 0.080 0.000 0.766 47 S HN 0.096 nan 8.310 nan 0.000 0.517 48 K N 0.658 121.163 120.400 0.175 0.000 2.444 48 K HA 0.289 4.607 4.320 -0.003 0.000 0.193 48 K C 1.481 178.125 176.600 0.074 0.000 1.024 48 K CA -0.116 56.236 56.287 0.109 0.000 1.077 48 K CB -0.325 32.218 32.500 0.072 0.000 0.833 48 K HN 0.330 nan 8.250 nan 0.000 0.517 49 L N 2.412 123.692 121.223 0.096 0.000 1.997 49 L HA -0.167 4.171 4.340 -0.003 0.000 0.216 49 L C -1.115 175.713 176.870 -0.069 0.000 1.074 49 L CA 2.169 56.931 54.840 -0.129 0.000 0.763 49 L CB -1.258 40.712 42.059 -0.149 0.000 0.890 49 L HN 0.051 nan 8.230 nan 0.000 0.434 50 P HA -0.161 nan 4.420 nan 0.000 0.216 50 P C 2.068 179.358 177.300 -0.018 0.000 1.153 50 P CA 1.617 64.705 63.100 -0.020 0.000 0.858 50 P CB -0.047 31.651 31.700 -0.002 0.000 0.789 51 V N -0.775 119.142 119.914 0.004 0.000 2.358 51 V HA -0.216 3.902 4.120 -0.003 0.000 0.246 51 V C 2.443 178.567 176.094 0.050 0.000 1.047 51 V CA 1.608 63.935 62.300 0.045 0.000 1.035 51 V CB -1.257 30.598 31.823 0.052 0.000 0.658 51 V HN 0.058 nan 8.190 nan 0.000 0.452 52 L N -0.476 120.726 121.223 -0.036 0.000 2.046 52 L HA -0.242 4.097 4.340 -0.003 0.000 0.208 52 L C 2.682 179.540 176.870 -0.019 0.000 1.077 52 L CA 1.732 56.515 54.840 -0.095 0.000 0.747 52 L CB -0.644 41.305 42.059 -0.184 0.000 0.896 52 L HN 0.373 nan 8.230 nan 0.000 0.432 53 Q N -0.114 119.684 119.800 -0.004 0.000 2.123 53 Q HA -0.215 4.123 4.340 -0.003 0.000 0.199 53 Q C 2.204 178.181 176.000 -0.038 0.000 0.966 53 Q CA 1.134 56.931 55.803 -0.010 0.000 0.845 53 Q CB -0.100 28.609 28.738 -0.048 0.000 0.907 53 Q HN 0.383 nan 8.270 nan 0.000 0.439 54 K N 0.514 120.871 120.400 -0.071 0.000 2.152 54 K HA -0.190 4.128 4.320 -0.003 0.000 0.206 54 K C 1.011 177.477 176.600 -0.222 0.000 1.048 54 K CA 1.386 57.581 56.287 -0.153 0.000 0.933 54 K CB 0.017 32.392 32.500 -0.210 0.000 0.721 54 K HN 0.308 nan 8.250 nan 0.000 0.447 55 H N -1.402 117.622 119.070 -0.078 0.000 2.539 55 H HA 0.190 4.744 4.556 -0.002 0.000 0.269 55 H C 0.683 175.972 175.328 -0.064 0.000 0.980 55 H CA 0.542 56.539 56.048 -0.084 0.000 1.152 55 H CB 0.828 30.424 29.762 -0.277 0.000 1.407 55 H HN 0.505 nan 8.280 nan 0.000 0.564 56 G N 1.081 109.900 108.800 0.032 0.000 2.221 56 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.265 56 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.265 56 G C -0.054 174.876 174.900 0.050 0.000 1.041 56 G CA -0.072 45.055 45.100 0.045 0.000 0.807 56 G HN 0.194 nan 8.290 nan 0.000 0.502 57 I N 1.283 121.851 120.570 -0.003 0.000 2.618 57 I HA 0.214 4.382 4.170 -0.003 0.000 0.284 57 I C 1.734 177.942 176.117 0.151 0.000 1.146 57 I CA 1.410 62.685 61.300 -0.041 0.000 1.425 57 I CB 0.654 38.495 38.000 -0.266 0.000 1.383 57 I HN 0.405 nan 8.210 nan 0.000 0.562 58 T N 1.646 116.294 114.554 0.157 0.000 2.969 58 T HA 0.223 4.571 4.350 -0.003 0.000 0.258 58 T C 0.310 175.030 174.700 0.032 0.000 0.962 58 T CA -0.026 62.198 62.100 0.207 0.000 0.903 58 T CB 0.140 69.112 68.868 0.173 0.000 1.177 58 T HN 0.541 nan 8.240 nan 0.000 0.511 59 H N -0.112 118.934 119.070 -0.039 0.000 2.717 59 H HA 0.749 5.304 4.556 -0.003 0.000 0.366 59 H C -1.204 174.076 175.328 -0.080 0.000 1.132 59 H CA -0.798 55.209 56.048 -0.068 0.000 1.180 59 H CB 1.833 31.454 29.762 -0.236 0.000 1.678 59 H HN 0.189 nan 8.280 nan 0.000 0.537 60 I N 3.621 124.204 120.570 0.020 0.000 2.534 60 I HA 0.293 4.461 4.170 -0.003 0.000 0.288 60 I C -0.589 175.538 176.117 0.017 0.000 1.077 60 I CA -0.521 60.739 61.300 -0.066 0.000 1.051 60 I CB 2.011 39.814 38.000 -0.328 0.000 1.234 60 I HN 0.396 nan 8.210 nan 0.000 0.425 61 I N 5.575 126.123 120.570 -0.037 0.000 2.312 61 I HA 0.192 4.360 4.170 -0.003 0.000 0.291 61 I C -0.079 175.812 176.117 -0.376 0.000 1.031 61 I CA -0.295 60.851 61.300 -0.257 0.000 1.293 61 I CB 1.145 38.974 38.000 -0.285 0.000 1.403 61 I HN 0.579 nan 8.210 nan 0.000 0.484 62 C N 8.796 127.870 119.300 -0.377 0.000 2.239 62 C HA 0.594 5.052 4.460 -0.003 0.000 0.323 62 C C -0.102 174.630 174.990 -0.430 0.000 1.205 62 C CA -0.500 58.176 59.018 -0.570 0.000 1.584 62 C CB -1.119 26.551 27.740 -0.117 0.000 2.201 62 C HN 0.665 nan 8.230 nan 0.000 0.475 63 I N 8.134 128.446 120.570 -0.431 0.000 2.377 63 I HA 0.687 4.855 4.170 -0.003 0.000 0.293 63 I C 0.005 176.032 176.117 -0.150 0.000 0.987 63 I CA -0.045 61.090 61.300 -0.275 0.000 1.185 63 I CB 0.946 38.810 38.000 -0.226 0.000 1.341 63 I HN 0.729 nan 8.210 nan 0.000 0.455 64 R N 5.048 125.468 120.500 -0.134 0.000 2.709 64 R HA 0.380 4.718 4.340 -0.003 0.000 0.270 64 R C -1.827 174.422 176.300 -0.085 0.000 1.038 64 R CA -0.962 55.070 56.100 -0.113 0.000 0.872 64 R CB 0.819 31.005 30.300 -0.190 0.000 1.259 64 R HN 0.579 nan 8.270 nan 0.000 0.473 65 Q N 0.820 120.583 119.800 -0.061 0.000 2.368 65 Q HA 0.274 4.612 4.340 -0.003 0.000 0.237 65 Q C 0.561 176.522 176.000 -0.065 0.000 0.987 65 Q CA -0.565 55.217 55.803 -0.034 0.000 0.896 65 Q CB 0.801 29.537 28.738 -0.003 0.000 1.241 65 Q HN 0.527 nan 8.270 nan 0.000 0.485 66 N N 1.191 119.865 118.700 -0.043 0.000 2.149 66 N HA -0.160 4.578 4.740 -0.003 0.000 0.188 66 N C 1.728 177.210 175.510 -0.048 0.000 1.019 66 N CA 1.342 54.361 53.050 -0.051 0.000 0.857 66 N CB -0.336 38.132 38.487 -0.031 0.000 0.997 66 N HN 0.629 nan 8.380 nan 0.000 0.426 67 I N -1.062 119.493 120.570 -0.025 0.000 2.614 67 I HA -0.067 4.102 4.170 -0.003 0.000 0.258 67 I C 1.151 177.269 176.117 0.002 0.000 1.189 67 I CA 1.338 62.637 61.300 -0.001 0.000 1.462 67 I CB -0.307 37.707 38.000 0.023 0.000 1.092 67 I HN -0.069 nan 8.210 nan 0.000 0.442 68 E N 1.619 121.773 120.200 -0.075 0.000 2.489 68 E HA 0.134 4.482 4.350 -0.003 0.000 0.193 68 E C 2.196 178.545 176.600 -0.418 0.000 1.057 68 E CA 0.538 56.780 56.400 -0.264 0.000 0.866 68 E CB 0.132 29.591 29.700 -0.402 0.000 0.916 68 E HN 0.645 nan 8.360 nan 0.000 0.500 69 A N 2.267 124.958 122.820 -0.215 0.000 2.172 69 A HA -0.170 4.149 4.320 -0.003 0.000 0.216 69 A C 1.793 179.292 177.584 -0.143 0.000 1.154 69 A CA 1.023 52.942 52.037 -0.196 0.000 0.701 69 A CB -0.435 18.487 19.000 -0.129 0.000 0.789 69 A HN 0.302 nan 8.150 nan 0.000 0.465 70 N N 0.414 119.075 118.700 -0.065 0.000 2.244 70 N HA -0.149 4.589 4.740 -0.003 0.000 0.183 70 N C 1.152 176.701 175.510 0.065 0.000 1.016 70 N CA 1.906 54.968 53.050 0.021 0.000 0.866 70 N CB -0.755 37.784 38.487 0.087 0.000 0.980 70 N HN 0.752 nan 8.380 nan 0.000 0.430 71 F N -1.495 118.365 119.950 -0.150 0.000 2.784 71 F HA 0.550 5.075 4.527 -0.004 0.000 0.323 71 F C 0.130 175.771 175.800 -0.265 0.000 1.085 71 F CA -0.919 56.952 58.000 -0.215 0.000 1.196 71 F CB 0.330 39.150 39.000 -0.300 0.000 1.053 71 F HN -0.207 nan 8.300 nan 0.000 0.578 72 I N 3.935 124.104 120.570 -0.667 0.000 2.390 72 I HA 0.394 4.562 4.170 -0.003 0.000 0.283 72 I C -0.876 175.116 176.117 -0.208 0.000 1.016 72 I CA -0.570 60.472 61.300 -0.429 0.000 1.151 72 I CB 1.312 38.993 38.000 -0.531 0.000 1.293 72 I HN 0.227 nan 8.210 nan 0.000 0.458 73 K N 5.499 125.842 120.400 -0.095 0.000 2.607 73 K HA 0.600 4.918 4.320 -0.003 0.000 0.287 73 K C -3.263 173.254 176.600 -0.137 0.000 0.996 73 K CA -1.767 54.445 56.287 -0.125 0.000 0.876 73 K CB 1.553 33.963 32.500 -0.150 0.000 1.496 73 K HN -0.042 nan 8.250 nan 0.000 0.415 74 P HA 0.163 nan 4.420 nan 0.000 0.267 74 P C -0.671 176.398 177.300 -0.385 0.000 1.209 74 P CA -0.368 62.331 63.100 -0.668 0.000 0.763 74 P CB 0.376 31.306 31.700 -1.283 0.000 0.816 75 N N 1.670 120.213 118.700 -0.262 0.000 2.254 75 N HA 0.101 4.839 4.740 -0.003 0.000 0.190 75 N C -0.468 174.654 175.510 -0.646 0.000 1.107 75 N CA 0.506 53.249 53.050 -0.512 0.000 0.869 75 N CB 0.315 38.356 38.487 -0.744 0.000 0.983 75 N HN 0.346 nan 8.380 nan 0.000 0.487 76 F N 1.402 121.531 119.950 0.299 0.000 2.686 76 F HA 0.362 4.887 4.527 -0.003 0.000 0.365 76 F C 1.218 177.205 175.800 0.311 0.000 1.196 76 F CA -0.779 57.416 58.000 0.324 0.000 1.198 76 F CB 1.211 40.516 39.000 0.509 0.000 1.454 76 F HN -0.335 nan 8.300 nan 0.000 0.539 77 Q N 0.464 120.400 119.800 0.227 0.000 2.135 77 Q HA -0.145 4.193 4.340 -0.003 0.000 0.204 77 Q C 1.377 177.477 176.000 0.167 0.000 0.981 77 Q CA 1.372 57.263 55.803 0.146 0.000 0.856 77 Q CB 0.054 28.817 28.738 0.042 0.000 0.902 77 Q HN 0.604 nan 8.270 nan 0.000 0.425 78 Q N -0.679 119.198 119.800 0.128 0.000 2.352 78 Q HA 0.205 4.543 4.340 -0.003 0.000 0.212 78 Q C 1.816 177.796 176.000 -0.034 0.000 0.888 78 Q CA 0.171 56.002 55.803 0.046 0.000 0.934 78 Q CB 0.829 29.580 28.738 0.021 0.000 1.093 78 Q HN 0.354 nan 8.270 nan 0.000 0.523 79 L N -1.227 119.941 121.223 -0.093 0.000 2.609 79 L HA 0.240 4.579 4.340 -0.003 0.000 0.230 79 L C -0.185 176.257 176.870 -0.713 0.000 1.087 79 L CA 0.325 54.875 54.840 -0.484 0.000 0.874 79 L CB 0.469 42.048 42.059 -0.800 0.000 1.114 79 L HN -0.065 nan 8.230 nan 0.000 0.488 80 F N -1.025 118.935 119.950 0.017 0.000 2.613 80 F HA 0.481 5.006 4.527 -0.002 0.000 0.314 80 F C 0.070 175.776 175.800 -0.157 0.000 1.075 80 F CA -1.132 56.768 58.000 -0.167 0.000 0.945 80 F CB 1.237 40.035 39.000 -0.336 0.000 1.310 80 F HN -0.318 nan 8.300 nan 0.000 0.467 81 R N 1.141 121.577 120.500 -0.106 0.000 2.254 81 R HA 0.455 4.794 4.340 -0.003 0.000 0.318 81 R C -1.623 174.717 176.300 0.067 0.000 1.031 81 R CA -0.580 55.502 56.100 -0.030 0.000 0.905 81 R CB 0.898 31.070 30.300 -0.215 0.000 1.050 81 R HN 0.570 nan 8.270 nan 0.000 0.456 82 Y N 1.700 122.125 120.300 0.209 0.000 2.487 82 Y HA 0.408 4.956 4.550 -0.003 0.000 0.337 82 Y C -0.250 175.606 175.900 -0.073 0.000 1.076 82 Y CA -1.020 57.150 58.100 0.115 0.000 1.115 82 Y CB 1.641 40.129 38.460 0.045 0.000 1.235 82 Y HN 0.336 nan 8.280 nan 0.000 0.468 83 L N 3.093 124.181 121.223 -0.226 0.000 2.372 83 L HA 0.620 4.958 4.340 -0.003 0.000 0.273 83 L C -1.618 175.031 176.870 -0.369 0.000 0.989 83 L CA -0.590 53.939 54.840 -0.519 0.000 0.841 83 L CB 1.143 42.458 42.059 -1.240 0.000 1.225 83 L HN 0.394 nan 8.230 nan 0.000 0.414 84 V N 6.495 126.243 119.914 -0.277 0.000 2.370 84 V HA 0.457 4.575 4.120 -0.003 0.000 0.279 84 V C -0.061 175.814 176.094 -0.365 0.000 1.029 84 V CA -0.410 61.727 62.300 -0.272 0.000 0.870 84 V CB 1.434 33.142 31.823 -0.190 0.000 0.984 84 V HN 0.569 nan 8.190 nan 0.000 0.451 85 L N 4.044 125.015 121.223 -0.419 0.000 2.343 85 L HA 0.463 4.802 4.340 -0.003 0.000 0.278 85 L C -0.394 176.287 176.870 -0.315 0.000 0.996 85 L CA -0.602 53.922 54.840 -0.526 0.000 0.831 85 L CB 1.813 43.431 42.059 -0.736 0.000 1.232 85 L HN 0.568 nan 8.230 nan 0.000 0.413 86 D N 5.443 125.709 120.400 -0.224 0.000 2.383 86 D HA 0.385 5.023 4.640 -0.003 0.000 0.245 86 D C -0.649 175.652 176.300 0.001 0.000 1.263 86 D CA 0.315 54.261 54.000 -0.090 0.000 0.936 86 D CB 0.233 41.002 40.800 -0.051 0.000 1.053 86 D HN 0.291 nan 8.370 nan 0.000 0.507 87 I N 2.432 123.010 120.570 0.015 0.000 2.569 87 I HA 0.447 4.616 4.170 -0.003 0.000 0.290 87 I C -0.089 176.105 176.117 0.128 0.000 1.088 87 I CA -1.220 60.149 61.300 0.114 0.000 1.047 87 I CB 2.042 40.131 38.000 0.148 0.000 1.237 87 I HN 0.354 nan 8.210 nan 0.000 0.421 88 A N 3.246 126.161 122.820 0.158 0.000 2.327 88 A HA 0.324 4.642 4.320 -0.003 0.000 0.283 88 A C -0.265 177.466 177.584 0.244 0.000 1.127 88 A CA -0.275 51.853 52.037 0.152 0.000 0.810 88 A CB 0.471 19.534 19.000 0.105 0.000 1.066 88 A HN 0.725 nan 8.150 nan 0.000 0.492 89 D N 1.273 121.787 120.400 0.191 0.000 2.558 89 D HA 0.301 4.940 4.640 -0.003 0.000 0.221 89 D C -0.382 175.904 176.300 -0.023 0.000 1.143 89 D CA 0.119 54.223 54.000 0.174 0.000 1.010 89 D CB -0.626 40.273 40.800 0.164 0.000 1.068 89 D HN 0.632 nan 8.370 nan 0.000 0.511 90 N N 0.055 118.691 118.700 -0.107 0.000 2.396 90 N HA 0.423 5.161 4.740 -0.003 0.000 0.275 90 N C -2.492 172.836 175.510 -0.303 0.000 1.218 90 N CA -1.353 51.587 53.050 -0.185 0.000 0.812 90 N CB 1.697 40.146 38.487 -0.064 0.000 1.592 90 N HN -0.248 nan 8.380 nan 0.000 0.480 91 P HA -0.110 nan 4.420 nan 0.000 0.225 91 P C 1.062 178.298 177.300 -0.107 0.000 1.148 91 P CA 0.827 63.777 63.100 -0.249 0.000 0.779 91 P CB 0.080 31.668 31.700 -0.187 0.000 0.780 92 V N -3.506 116.372 119.914 -0.059 0.000 3.650 92 V HA 0.197 4.315 4.120 -0.003 0.000 0.271 92 V C 0.871 176.990 176.094 0.042 0.000 1.281 92 V CA -0.113 62.179 62.300 -0.013 0.000 1.120 92 V CB -1.117 30.691 31.823 -0.024 0.000 0.856 92 V HN -0.119 nan 8.190 nan 0.000 0.443 93 E N 3.047 123.307 120.200 0.100 0.000 2.415 93 E HA 0.064 4.413 4.350 -0.003 0.000 0.263 93 E C 0.072 176.779 176.600 0.179 0.000 0.995 93 E CA 0.149 56.651 56.400 0.170 0.000 0.915 93 E CB 0.274 30.142 29.700 0.281 0.000 0.951 93 E HN 0.570 nan 8.360 nan 0.000 0.449 94 N N 4.788 123.527 118.700 0.065 0.000 2.401 94 N HA 0.061 4.799 4.740 -0.003 0.000 0.255 94 N C 0.426 175.876 175.510 -0.100 0.000 1.110 94 N CA -0.106 52.919 53.050 -0.042 0.000 0.949 94 N CB 0.208 38.630 38.487 -0.107 0.000 1.110 94 N HN 0.687 nan 8.380 nan 0.000 0.490 95 I N 1.972 122.403 120.570 -0.232 0.000 3.939 95 I HA 0.206 4.374 4.170 -0.003 0.000 0.313 95 I C 1.758 177.274 176.117 -1.001 0.000 1.274 95 I CA -0.197 60.851 61.300 -0.419 0.000 1.301 95 I CB 0.040 37.647 38.000 -0.655 0.000 1.105 95 I HN 0.332 nan 8.210 nan 0.000 0.427 96 I N 3.398 123.365 120.570 -1.005 0.000 2.335 96 I HA -0.325 3.844 4.170 -0.003 0.000 0.251 96 I C 2.922 178.603 176.117 -0.726 0.000 1.129 96 I CA 1.639 62.239 61.300 -1.165 0.000 1.402 96 I CB -0.161 37.583 38.000 -0.426 0.000 1.069 96 I HN 0.354 nan 8.210 nan 0.000 0.424 97 R N -0.018 120.160 120.500 -0.537 0.000 2.211 97 R HA -0.201 4.137 4.340 -0.003 0.000 0.240 97 R C 1.398 177.430 176.300 -0.447 0.000 1.144 97 R CA 1.734 57.544 56.100 -0.484 0.000 0.992 97 R CB -0.800 29.133 30.300 -0.612 0.000 0.869 97 R HN 0.311 nan 8.270 nan 0.000 0.462 98 F N -0.631 119.210 119.950 -0.182 0.000 2.721 98 F HA 0.272 4.797 4.527 -0.003 0.000 0.301 98 F C 1.218 177.134 175.800 0.194 0.000 1.096 98 F CA -0.981 57.038 58.000 0.031 0.000 1.308 98 F CB 0.034 39.117 39.000 0.139 0.000 1.086 98 F HN -0.198 nan 8.300 nan 0.000 0.587 99 F N 1.214 121.199 119.950 0.059 0.000 2.095 99 F HA -0.104 4.422 4.527 -0.003 0.000 0.298 99 F C -0.212 175.592 175.800 0.006 0.000 1.104 99 F CA 0.813 58.721 58.000 -0.153 0.000 1.232 99 F CB -2.551 35.871 39.000 -0.963 0.000 0.987 99 F HN -0.010 nan 8.300 nan 0.000 0.475 100 P HA -0.199 nan 4.420 nan 0.000 0.216 100 P C 2.186 179.639 177.300 0.254 0.000 1.150 100 P CA 1.526 64.792 63.100 0.278 0.000 0.837 100 P CB -0.166 31.680 31.700 0.243 0.000 0.786 101 M N -0.476 119.277 119.600 0.255 0.000 2.132 101 M HA -0.126 4.353 4.480 -0.003 0.000 0.263 101 M C 1.856 178.291 176.300 0.226 0.000 1.065 101 M CA 2.490 57.924 55.300 0.223 0.000 1.122 101 M CB -0.690 32.044 32.600 0.224 0.000 1.365 101 M HN 0.015 nan 8.290 nan 0.000 0.411 102 T N -1.776 112.936 114.554 0.263 0.000 2.904 102 T HA -0.119 4.229 4.350 -0.003 0.000 0.267 102 T C 1.651 176.536 174.700 0.310 0.000 1.059 102 T CA 1.414 63.662 62.100 0.246 0.000 1.137 102 T CB -0.335 68.695 68.868 0.270 0.000 0.879 102 T HN 0.295 nan 8.240 nan 0.000 0.467 103 K N 1.930 122.533 120.400 0.338 0.000 2.032 103 K HA -0.123 4.195 4.320 -0.003 0.000 0.209 103 K C 2.347 179.115 176.600 0.279 0.000 1.048 103 K CA 1.977 58.484 56.287 0.365 0.000 0.927 103 K CB -0.559 32.129 32.500 0.312 0.000 0.712 103 K HN 0.607 nan 8.250 nan 0.000 0.441 104 E N -0.928 119.411 120.200 0.233 0.000 2.085 104 E HA -0.225 4.124 4.350 -0.003 0.000 0.194 104 E C 1.911 178.612 176.600 0.168 0.000 0.994 104 E CA 1.327 57.834 56.400 0.178 0.000 0.801 104 E CB -0.317 29.485 29.700 0.171 0.000 0.743 104 E HN 0.409 nan 8.360 nan 0.000 0.453 105 F N 1.056 121.035 119.950 0.048 0.000 2.102 105 F HA -0.111 4.414 4.527 -0.002 0.000 0.298 105 F C 1.999 177.748 175.800 -0.085 0.000 1.105 105 F CA 1.499 59.498 58.000 -0.001 0.000 1.239 105 F CB -0.108 38.896 39.000 0.008 0.000 0.991 105 F HN 0.007 nan 8.300 nan 0.000 0.474 106 I N 0.052 120.641 120.570 0.031 0.000 2.252 106 I HA -0.275 3.894 4.170 -0.003 0.000 0.245 106 I C 2.017 178.024 176.117 -0.184 0.000 1.102 106 I CA 1.364 62.551 61.300 -0.188 0.000 1.385 106 I CB -0.581 37.217 38.000 -0.336 0.000 1.064 106 I HN 0.065 nan 8.210 nan 0.000 0.414 107 D N 0.974 121.376 120.400 0.004 0.000 2.123 107 D HA -0.154 4.485 4.640 -0.003 0.000 0.196 107 D C 2.188 178.440 176.300 -0.079 0.000 0.992 107 D CA 1.654 55.673 54.000 0.031 0.000 0.833 107 D CB -0.520 40.335 40.800 0.093 0.000 0.954 107 D HN 0.416 nan 8.370 nan 0.000 0.455 108 G N 0.037 108.755 108.800 -0.136 0.000 2.418 108 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.217 108 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.217 108 G C 1.729 176.452 174.900 -0.294 0.000 1.158 108 G CA 1.162 46.159 45.100 -0.171 0.000 0.771 108 G HN 0.342 nan 8.290 nan 0.000 0.545 109 S N 0.076 115.439 115.700 -0.563 0.000 2.345 109 S HA -0.003 4.466 4.470 -0.003 0.000 0.220 109 S C 2.453 176.871 174.600 -0.305 0.000 1.031 109 S CA 1.073 58.838 58.200 -0.724 0.000 0.996 109 S CB -0.352 62.163 63.200 -1.141 0.000 0.882 109 S HN 0.296 nan 8.310 nan 0.000 0.445 110 L N 1.014 122.102 121.223 -0.224 0.000 2.131 110 L HA -0.092 4.246 4.340 -0.003 0.000 0.210 110 L C 2.864 179.700 176.870 -0.057 0.000 1.092 110 L CA 1.344 56.125 54.840 -0.097 0.000 0.759 110 L CB -0.605 41.425 42.059 -0.049 0.000 0.903 110 L HN 0.384 nan 8.230 nan 0.000 0.435 111 Q N 0.936 120.696 119.800 -0.067 0.000 2.167 111 Q HA -0.179 4.159 4.340 -0.003 0.000 0.202 111 Q C 2.018 177.999 176.000 -0.032 0.000 0.970 111 Q CA 1.508 57.287 55.803 -0.039 0.000 0.855 111 Q CB -0.173 28.543 28.738 -0.037 0.000 0.911 111 Q HN 0.650 nan 8.270 nan 0.000 0.438 112 M N -3.499 116.074 119.600 -0.044 0.000 2.494 112 M HA 0.382 4.860 4.480 -0.003 0.000 0.232 112 M C 0.916 177.212 176.300 -0.005 0.000 1.137 112 M CA 0.887 56.175 55.300 -0.019 0.000 1.012 112 M CB 0.332 32.926 32.600 -0.010 0.000 1.567 112 M HN 0.132 nan 8.290 nan 0.000 0.486 113 G N 0.427 109.221 108.800 -0.009 0.000 2.143 113 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.248 113 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.248 113 G C 0.265 175.178 174.900 0.022 0.000 0.991 113 G CA -0.131 44.974 45.100 0.009 0.000 0.689 113 G HN 0.880 nan 8.290 nan 0.000 0.522 114 G N -0.797 108.008 108.800 0.008 0.000 2.588 114 G HA2 0.617 4.575 3.960 -0.003 0.000 0.281 114 G HA3 0.617 4.575 3.960 -0.003 0.000 0.281 114 G C -0.121 174.800 174.900 0.035 0.000 1.236 114 G CA -0.352 44.774 45.100 0.044 0.000 0.969 114 G HN 0.448 nan 8.290 nan 0.000 0.504 115 K N -1.051 119.399 120.400 0.082 0.000 2.469 115 K HA 0.542 4.860 4.320 -0.003 0.000 0.254 115 K C -1.529 175.124 176.600 0.088 0.000 0.939 115 K CA -0.745 55.607 56.287 0.109 0.000 0.812 115 K CB 2.943 35.565 32.500 0.204 0.000 1.301 115 K HN 0.231 nan 8.250 nan 0.000 0.433 116 V N 2.755 122.731 119.914 0.104 0.000 2.487 116 V HA 0.335 4.454 4.120 -0.003 0.000 0.298 116 V C -0.927 175.247 176.094 0.133 0.000 1.028 116 V CA -0.984 61.360 62.300 0.074 0.000 0.860 116 V CB 1.546 33.365 31.823 -0.006 0.000 0.991 116 V HN 0.558 nan 8.190 nan 0.000 0.427 117 L N 6.753 128.005 121.223 0.049 0.000 2.272 117 L HA 0.687 5.025 4.340 -0.003 0.000 0.289 117 L C -0.467 176.448 176.870 0.074 0.000 1.032 117 L CA 0.109 54.985 54.840 0.059 0.000 0.810 117 L CB 1.596 43.618 42.059 -0.062 0.000 1.205 117 L HN 0.441 nan 8.230 nan 0.000 0.422 118 V N 5.715 125.683 119.914 0.090 0.000 2.370 118 V HA 0.501 4.620 4.120 -0.003 0.000 0.283 118 V C -0.554 175.593 176.094 0.089 0.000 1.023 118 V CA -0.458 61.865 62.300 0.038 0.000 0.857 118 V CB 0.851 32.705 31.823 0.051 0.000 0.985 118 V HN 1.020 nan 8.190 nan 0.000 0.443 119 H N 2.360 121.443 119.070 0.022 0.000 2.821 119 H HA 0.904 5.458 4.556 -0.003 0.000 0.373 119 H C -0.013 175.340 175.328 0.043 0.000 1.165 119 H CA -0.102 55.971 56.048 0.041 0.000 1.154 119 H CB 2.018 31.807 29.762 0.044 0.000 1.765 119 H HN 0.630 nan 8.280 nan 0.000 0.549 120 G N 0.715 109.660 108.800 0.242 0.000 3.247 120 G HA2 0.061 4.020 3.960 -0.003 0.000 0.163 120 G HA3 0.061 4.020 3.960 -0.003 0.000 0.163 120 G C 0.095 175.187 174.900 0.319 0.000 1.206 120 G CA -0.153 45.062 45.100 0.191 0.000 0.918 120 G HN 0.637 nan 8.290 nan 0.000 0.625 121 N N -0.224 118.624 118.700 0.246 0.000 2.324 121 N HA 0.075 4.814 4.740 -0.003 0.000 0.192 121 N C 2.112 177.840 175.510 0.362 0.000 1.046 121 N CA 1.501 54.752 53.050 0.334 0.000 0.898 121 N CB -0.234 38.395 38.487 0.237 0.000 1.079 121 N HN 0.349 nan 8.380 nan 0.000 0.456 122 A N -0.812 122.152 122.820 0.241 0.000 2.132 122 A HA 0.381 4.700 4.320 -0.003 0.000 0.213 122 A C 1.221 178.871 177.584 0.110 0.000 1.154 122 A CA 0.877 53.014 52.037 0.167 0.000 0.753 122 A CB -0.636 18.447 19.000 0.137 0.000 0.826 122 A HN 0.641 nan 8.150 nan 0.000 0.469 123 G N -0.733 108.148 108.800 0.134 0.000 2.246 123 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.273 123 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.273 123 G C 0.514 175.460 174.900 0.078 0.000 1.055 123 G CA 0.705 45.866 45.100 0.101 0.000 0.851 123 G HN 0.477 nan 8.290 nan 0.000 0.500 124 I N -1.450 119.190 120.570 0.117 0.000 3.673 124 I HA 0.160 4.328 4.170 -0.003 0.000 0.281 124 I C 2.096 178.328 176.117 0.192 0.000 1.182 124 I CA 1.071 62.442 61.300 0.118 0.000 1.391 124 I CB 0.379 38.439 38.000 0.100 0.000 1.383 124 I HN 0.283 nan 8.210 nan 0.000 0.456 125 S N 0.407 116.250 115.700 0.239 0.000 3.142 125 S HA 0.156 4.625 4.470 -0.003 0.000 0.223 125 S C 1.962 176.836 174.600 0.457 0.000 0.939 125 S CA -0.015 58.391 58.200 0.344 0.000 0.826 125 S CB -0.004 63.375 63.200 0.299 0.000 0.823 125 S HN 0.070 nan 8.310 nan 0.000 0.612 126 R N 1.508 122.284 120.500 0.460 0.000 2.070 126 R HA -0.055 4.283 4.340 -0.003 0.000 0.232 126 R C 2.745 179.244 176.300 0.332 0.000 1.138 126 R CA 2.030 58.344 56.100 0.356 0.000 0.936 126 R CB -0.711 29.789 30.300 0.332 0.000 0.839 126 R HN 0.615 nan 8.270 nan 0.000 0.429 127 S N 1.008 116.869 115.700 0.269 0.000 2.370 127 S HA -0.138 4.331 4.470 -0.003 0.000 0.226 127 S C 2.307 177.050 174.600 0.239 0.000 1.033 127 S CA 1.044 59.382 58.200 0.231 0.000 1.011 127 S CB -0.424 62.869 63.200 0.156 0.000 0.852 127 S HN 0.403 nan 8.310 nan 0.000 0.457 128 A N 2.365 125.314 122.820 0.215 0.000 1.902 128 A HA 0.240 4.558 4.320 -0.003 0.000 0.217 128 A C 2.565 180.273 177.584 0.206 0.000 1.181 128 A CA 1.915 54.069 52.037 0.194 0.000 0.623 128 A CB -1.531 17.589 19.000 0.201 0.000 0.818 128 A HN 0.875 nan 8.150 nan 0.000 0.443 129 A N -1.186 121.757 122.820 0.206 0.000 1.908 129 A HA -0.043 4.276 4.320 -0.003 0.000 0.218 129 A C 1.946 179.496 177.584 -0.056 0.000 1.181 129 A CA 1.574 53.666 52.037 0.091 0.000 0.627 129 A CB -0.774 18.200 19.000 -0.043 0.000 0.818 129 A HN 0.467 nan 8.150 nan 0.000 0.445 130 F N -0.418 119.580 119.950 0.081 0.000 2.216 130 F HA -0.124 4.401 4.527 -0.003 0.000 0.300 130 F C 2.381 178.209 175.800 0.046 0.000 1.085 130 F CA 1.437 59.478 58.000 0.068 0.000 1.326 130 F CB -0.307 38.747 39.000 0.090 0.000 1.027 130 F HN 0.039 nan 8.300 nan 0.000 0.497 131 V N -0.140 119.907 119.914 0.221 0.000 2.453 131 V HA -0.245 3.874 4.120 -0.003 0.000 0.247 131 V C 2.212 178.400 176.094 0.156 0.000 1.048 131 V CA 1.443 63.851 62.300 0.179 0.000 1.049 131 V CB -0.424 31.480 31.823 0.135 0.000 0.672 131 V HN 0.257 nan 8.190 nan 0.000 0.457 132 I N 0.478 121.114 120.570 0.109 0.000 2.315 132 I HA -0.215 3.953 4.170 -0.003 0.000 0.248 132 I C 2.636 178.773 176.117 0.033 0.000 1.117 132 I CA 1.410 62.763 61.300 0.089 0.000 1.404 132 I CB -0.516 37.579 38.000 0.158 0.000 1.071 132 I HN 0.277 nan 8.210 nan 0.000 0.419 133 A N 0.153 122.899 122.820 -0.123 0.000 1.902 133 A HA -0.293 4.025 4.320 -0.003 0.000 0.217 133 A C 2.301 179.874 177.584 -0.018 0.000 1.181 133 A CA 1.635 53.510 52.037 -0.270 0.000 0.623 133 A CB -1.065 17.286 19.000 -1.081 0.000 0.818 133 A HN 0.526 nan 8.150 nan 0.000 0.443 134 Y N 0.384 120.666 120.300 -0.030 0.000 2.181 134 Y HA -0.185 4.363 4.550 -0.003 0.000 0.288 134 Y C 1.986 177.935 175.900 0.081 0.000 1.146 134 Y CA 1.881 60.011 58.100 0.049 0.000 1.164 134 Y CB -0.226 38.285 38.460 0.085 0.000 0.982 134 Y HN 0.273 nan 8.280 nan 0.000 0.515 135 I N -0.546 120.087 120.570 0.106 0.000 2.252 135 I HA -0.346 3.822 4.170 -0.003 0.000 0.245 135 I C 2.412 178.544 176.117 0.026 0.000 1.102 135 I CA 1.463 62.798 61.300 0.059 0.000 1.385 135 I CB -0.343 37.629 38.000 -0.047 0.000 1.064 135 I HN 0.290 nan 8.210 nan 0.000 0.414 136 M N 0.025 119.642 119.600 0.029 0.000 2.065 136 M HA -0.280 4.198 4.480 -0.003 0.000 0.259 136 M C 2.341 178.642 176.300 0.002 0.000 1.069 136 M CA 2.009 57.358 55.300 0.082 0.000 1.110 136 M CB -0.509 32.210 32.600 0.197 0.000 1.328 136 M HN 0.191 nan 8.290 nan 0.000 0.405 137 E N -0.517 119.571 120.200 -0.187 0.000 2.072 137 E HA -0.147 4.202 4.350 -0.003 0.000 0.191 137 E C 1.728 178.037 176.600 -0.485 0.000 0.985 137 E CA 1.658 57.673 56.400 -0.642 0.000 0.801 137 E CB 0.175 29.411 29.700 -0.773 0.000 0.750 137 E HN 0.421 nan 8.360 nan 0.000 0.452 138 T N -0.395 113.883 114.554 -0.461 0.000 2.851 138 T HA -0.043 4.305 4.350 -0.003 0.000 0.262 138 T C 0.921 175.277 174.700 -0.573 0.000 1.043 138 T CA 0.925 62.676 62.100 -0.581 0.000 1.140 138 T CB -0.128 68.219 68.868 -0.868 0.000 0.872 138 T HN 0.145 nan 8.240 nan 0.000 0.446 139 F N 0.471 120.259 119.950 -0.270 0.000 2.653 139 F HA 0.418 4.943 4.527 -0.003 0.000 0.304 139 F C 1.680 177.394 175.800 -0.143 0.000 1.092 139 F CA -0.375 57.508 58.000 -0.194 0.000 1.279 139 F CB 0.158 39.028 39.000 -0.217 0.000 1.044 139 F HN 0.241 nan 8.300 nan 0.000 0.564 140 G N 1.463 110.253 108.800 -0.016 0.000 2.221 140 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.265 140 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.265 140 G C 0.055 174.981 174.900 0.043 0.000 1.041 140 G CA -0.024 45.079 45.100 0.004 0.000 0.807 140 G HN 0.289 nan 8.290 nan 0.000 0.502 141 M N -0.468 119.164 119.600 0.053 0.000 2.363 141 M HA 0.454 4.933 4.480 -0.003 0.000 0.343 141 M C 0.788 177.130 176.300 0.069 0.000 1.165 141 M CA -0.575 54.749 55.300 0.040 0.000 1.046 141 M CB 1.461 34.057 32.600 -0.007 0.000 1.648 141 M HN 0.069 nan 8.290 nan 0.000 0.452 142 K N 0.374 120.810 120.400 0.060 0.000 2.149 142 K HA 0.023 4.341 4.320 -0.003 0.000 0.245 142 K C 0.577 177.235 176.600 0.098 0.000 1.024 142 K CA -0.140 56.197 56.287 0.084 0.000 0.899 142 K CB 0.525 33.065 32.500 0.067 0.000 1.038 142 K HN 0.533 nan 8.250 nan 0.000 0.496 143 Y N 2.455 122.785 120.300 0.050 0.000 2.097 143 Y HA -0.297 4.251 4.550 -0.002 0.000 0.282 143 Y C 2.338 178.307 175.900 0.116 0.000 1.152 143 Y CA 2.013 60.157 58.100 0.073 0.000 1.136 143 Y CB -0.054 38.427 38.460 0.035 0.000 0.975 143 Y HN 0.583 nan 8.280 nan 0.000 0.498 144 R N -0.031 120.469 120.500 -0.000 0.000 2.105 144 R HA -0.172 4.166 4.340 -0.003 0.000 0.239 144 R C 1.470 177.755 176.300 -0.025 0.000 1.135 144 R CA 1.976 58.055 56.100 -0.035 0.000 0.967 144 R CB -0.816 29.533 30.300 0.081 0.000 0.861 144 R HN 0.338 nan 8.270 nan 0.000 0.442 145 D N 1.113 121.507 120.400 -0.011 0.000 2.162 145 D HA -0.007 4.631 4.640 -0.003 0.000 0.203 145 D C 2.024 178.321 176.300 -0.004 0.000 0.967 145 D CA 1.450 55.456 54.000 0.010 0.000 0.840 145 D CB -0.102 40.708 40.800 0.016 0.000 0.972 145 D HN 0.431 nan 8.370 nan 0.000 0.482 146 A N 0.824 123.613 122.820 -0.051 0.000 1.898 146 A HA -0.144 4.174 4.320 -0.003 0.000 0.216 146 A C 2.043 179.593 177.584 -0.057 0.000 1.181 146 A CA 0.812 52.816 52.037 -0.055 0.000 0.620 146 A CB -0.935 18.037 19.000 -0.048 0.000 0.819 146 A HN 0.234 nan 8.150 nan 0.000 0.442 147 F N 1.160 120.896 119.950 -0.357 0.000 2.102 147 F HA -0.077 4.449 4.527 -0.002 0.000 0.298 147 F C 2.468 178.194 175.800 -0.123 0.000 1.105 147 F CA 1.381 59.183 58.000 -0.331 0.000 1.239 147 F CB -0.447 38.162 39.000 -0.652 0.000 0.991 147 F HN 0.238 nan 8.300 nan 0.000 0.474 148 A N -0.486 122.283 122.820 -0.084 0.000 1.940 148 A HA -0.263 4.055 4.320 -0.003 0.000 0.219 148 A C 2.147 179.639 177.584 -0.154 0.000 1.176 148 A CA 1.733 53.698 52.037 -0.120 0.000 0.631 148 A CB -1.746 17.273 19.000 0.030 0.000 0.814 148 A HN 0.692 nan 8.150 nan 0.000 0.446 149 Y N 0.446 120.633 120.300 -0.188 0.000 2.145 149 Y HA -0.174 4.375 4.550 -0.003 0.000 0.286 149 Y C 2.268 178.047 175.900 -0.202 0.000 1.145 149 Y CA 2.107 60.105 58.100 -0.171 0.000 1.148 149 Y CB -0.169 38.194 38.460 -0.161 0.000 0.981 149 Y HN 0.071 nan 8.280 nan 0.000 0.507 150 V N 0.735 120.597 119.914 -0.086 0.000 2.453 150 V HA -0.286 3.832 4.120 -0.003 0.000 0.247 150 V C 2.347 178.264 176.094 -0.296 0.000 1.048 150 V CA 2.105 64.310 62.300 -0.159 0.000 1.049 150 V CB -0.779 31.002 31.823 -0.069 0.000 0.672 150 V HN 0.467 nan 8.190 nan 0.000 0.457 151 Q N -0.131 119.404 119.800 -0.442 0.000 2.181 151 Q HA -0.238 4.101 4.340 -0.003 0.000 0.205 151 Q C 2.214 178.080 176.000 -0.224 0.000 0.980 151 Q CA 1.550 57.110 55.803 -0.405 0.000 0.862 151 Q CB -0.015 28.352 28.738 -0.617 0.000 0.905 151 Q HN 0.629 nan 8.270 nan 0.000 0.429 152 E N -0.031 120.018 120.200 -0.253 0.000 2.204 152 E HA -0.170 4.178 4.350 -0.003 0.000 0.194 152 E C 1.940 178.430 176.600 -0.184 0.000 0.989 152 E CA 0.901 57.180 56.400 -0.202 0.000 0.824 152 E CB 0.096 29.646 29.700 -0.250 0.000 0.756 152 E HN 0.292 nan 8.360 nan 0.000 0.477 153 R N -0.094 120.262 120.500 -0.239 0.000 2.128 153 R HA 0.124 4.462 4.340 -0.003 0.000 0.211 153 R C 1.281 177.520 176.300 -0.103 0.000 1.067 153 R CA 0.392 56.380 56.100 -0.186 0.000 1.010 153 R CB 0.388 30.541 30.300 -0.246 0.000 0.922 153 R HN -0.170 nan 8.270 nan 0.000 0.457 154 R N 1.152 121.580 120.500 -0.120 0.000 2.407 154 R HA 0.073 4.412 4.340 -0.003 0.000 0.298 154 R C 0.160 176.365 176.300 -0.158 0.000 1.166 154 R CA -0.310 55.710 56.100 -0.133 0.000 1.006 154 R CB 0.353 30.568 30.300 -0.143 0.000 1.145 154 R HN 0.122 nan 8.270 nan 0.000 0.538 155 F N 2.733 122.643 119.950 -0.067 0.000 2.307 155 F HA -0.139 4.386 4.527 -0.003 0.000 0.301 155 F C 1.501 177.288 175.800 -0.021 0.000 1.076 155 F CA 0.510 58.475 58.000 -0.057 0.000 1.383 155 F CB -0.533 38.445 39.000 -0.037 0.000 1.055 155 F HN 0.378 nan 8.300 nan 0.000 0.526 156 C N 1.313 120.259 119.300 -0.590 0.000 2.697 156 C HA 0.477 4.935 4.460 -0.003 0.000 0.267 156 C C 1.310 176.249 174.990 -0.085 0.000 1.278 156 C CA -1.243 57.562 59.018 -0.355 0.000 1.708 156 C CB -2.382 24.975 27.740 -0.638 0.000 1.860 156 C HN 0.474 nan 8.230 nan 0.000 0.589 157 I N 0.743 121.277 120.570 -0.060 0.000 2.692 157 I HA 0.427 4.595 4.170 -0.003 0.000 0.284 157 I C -0.077 176.201 176.117 0.267 0.000 1.159 157 I CA 0.602 61.944 61.300 0.069 0.000 1.423 157 I CB 0.243 38.257 38.000 0.023 0.000 1.380 157 I HN 0.203 nan 8.210 nan 0.000 0.580 158 N N 5.273 124.161 118.700 0.313 0.000 3.111 158 N HA 0.396 5.135 4.740 -0.003 0.000 0.200 158 N C -2.957 172.718 175.510 0.274 0.000 1.464 158 N CA -1.153 52.095 53.050 0.329 0.000 0.758 158 N CB 0.846 39.462 38.487 0.216 0.000 1.548 158 N HN 0.363 nan 8.380 nan 0.000 0.595 159 P HA 0.113 nan 4.420 nan 0.000 0.268 159 P C -0.207 177.199 177.300 0.177 0.000 1.204 159 P CA -0.084 63.228 63.100 0.352 0.000 0.768 159 P CB 0.370 32.330 31.700 0.433 0.000 0.842 160 N N 1.734 120.452 118.700 0.029 0.000 2.297 160 N HA 0.072 4.810 4.740 -0.003 0.000 0.232 160 N C 1.081 176.539 175.510 -0.086 0.000 1.311 160 N CA 0.167 53.131 53.050 -0.143 0.000 0.897 160 N CB -0.102 38.156 38.487 -0.381 0.000 1.137 160 N HN 0.312 nan 8.380 nan 0.000 0.449 161 A N 0.366 123.138 122.820 -0.079 0.000 1.972 161 A HA 0.014 4.333 4.320 -0.003 0.000 0.219 161 A C 2.055 179.670 177.584 0.050 0.000 1.169 161 A CA 1.617 53.654 52.037 0.001 0.000 0.635 161 A CB -1.532 17.465 19.000 -0.006 0.000 0.810 161 A HN 0.839 nan 8.150 nan 0.000 0.446 162 G N -1.067 107.692 108.800 -0.069 0.000 2.402 162 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.216 162 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.216 162 G C 1.282 176.308 174.900 0.210 0.000 1.162 162 G CA 1.004 46.096 45.100 -0.013 0.000 0.777 162 G HN 0.385 nan 8.290 nan 0.000 0.539 163 F N 0.863 120.831 119.950 0.029 0.000 2.186 163 F HA 0.008 4.534 4.527 -0.000 0.000 0.299 163 F C 2.840 178.644 175.800 0.007 0.000 1.090 163 F CA -0.165 57.860 58.000 0.043 0.000 1.307 163 F CB -0.971 38.071 39.000 0.069 0.000 1.019 163 F HN -0.021 nan 8.300 nan 0.000 0.489 164 V N -0.221 119.760 119.914 0.113 0.000 2.295 164 V HA -0.294 3.824 4.120 -0.003 0.000 0.246 164 V C 2.493 178.460 176.094 -0.212 0.000 1.049 164 V CA 1.890 64.030 62.300 -0.266 0.000 1.024 164 V CB -0.834 30.729 31.823 -0.433 0.000 0.648 164 V HN 0.373 nan 8.190 nan 0.000 0.447 165 H N 0.052 119.052 119.070 -0.118 0.000 2.353 165 H HA -0.223 4.333 4.556 -0.001 0.000 0.298 165 H C 2.485 177.813 175.328 -0.001 0.000 1.103 165 H CA 2.156 58.166 56.048 -0.064 0.000 1.293 165 H CB 0.021 29.760 29.762 -0.037 0.000 1.372 165 H HN 0.548 nan 8.280 nan 0.000 0.501 166 Q N 0.213 120.121 119.800 0.180 0.000 2.167 166 Q HA -0.068 4.270 4.340 -0.003 0.000 0.202 166 Q C 2.625 178.790 176.000 0.275 0.000 0.970 166 Q CA 0.506 56.416 55.803 0.177 0.000 0.855 166 Q CB 0.116 28.928 28.738 0.123 0.000 0.911 166 Q HN 0.414 nan 8.270 nan 0.000 0.438 167 L N 0.445 121.801 121.223 0.222 0.000 2.017 167 L HA -0.261 4.077 4.340 -0.003 0.000 0.208 167 L C 2.412 179.368 176.870 0.144 0.000 1.073 167 L CA 1.469 56.430 54.840 0.201 0.000 0.745 167 L CB -0.355 41.772 42.059 0.115 0.000 0.894 167 L HN 0.264 nan 8.230 nan 0.000 0.432 168 Q N -0.535 119.277 119.800 0.020 0.000 2.124 168 Q HA -0.273 4.066 4.340 -0.003 0.000 0.202 168 Q C 2.126 178.115 176.000 -0.019 0.000 0.977 168 Q CA 1.717 57.503 55.803 -0.027 0.000 0.850 168 Q CB -0.177 28.489 28.738 -0.119 0.000 0.901 168 Q HN 0.487 nan 8.270 nan 0.000 0.429 169 E N -0.051 120.176 120.200 0.045 0.000 2.106 169 E HA -0.222 4.126 4.350 -0.003 0.000 0.192 169 E C 1.689 178.330 176.600 0.069 0.000 0.984 169 E CA 0.815 57.246 56.400 0.052 0.000 0.806 169 E CB -0.037 29.716 29.700 0.089 0.000 0.750 169 E HN 0.392 nan 8.360 nan 0.000 0.458 170 Y N 1.610 121.920 120.300 0.017 0.000 2.263 170 Y HA -0.082 4.467 4.550 -0.003 0.000 0.292 170 Y C 2.067 177.783 175.900 -0.307 0.000 1.130 170 Y CA 1.807 59.932 58.100 0.042 0.000 1.179 170 Y CB -0.166 38.492 38.460 0.331 0.000 0.998 170 Y HN 0.083 nan 8.280 nan 0.000 0.532 171 E N 0.021 119.916 120.200 -0.509 0.000 2.077 171 E HA -0.220 4.128 4.350 -0.003 0.000 0.193 171 E C 2.256 178.350 176.600 -0.844 0.000 0.989 171 E CA 1.129 56.840 56.400 -1.148 0.000 0.800 171 E CB -0.265 29.149 29.700 -0.477 0.000 0.746 171 E HN 0.522 nan 8.360 nan 0.000 0.452 172 A N 1.142 123.722 122.820 -0.399 0.000 1.940 172 A HA -0.172 4.146 4.320 -0.003 0.000 0.219 172 A C 2.142 179.578 177.584 -0.245 0.000 1.176 172 A CA 1.335 53.222 52.037 -0.249 0.000 0.631 172 A CB -0.586 18.336 19.000 -0.129 0.000 0.814 172 A HN 0.338 nan 8.150 nan 0.000 0.446 173 I N -0.947 119.465 120.570 -0.263 0.000 2.113 173 I HA -0.282 3.886 4.170 -0.003 0.000 0.238 173 I C 2.576 178.590 176.117 -0.172 0.000 1.070 173 I CA 1.945 63.147 61.300 -0.165 0.000 1.332 173 I CB -0.660 37.302 38.000 -0.064 0.000 1.044 173 I HN 0.688 nan 8.210 nan 0.000 0.402 174 Y N 0.348 120.484 120.300 -0.272 0.000 2.516 174 Y HA 0.086 4.635 4.550 -0.003 0.000 0.291 174 Y C 1.960 177.771 175.900 -0.149 0.000 1.131 174 Y CA 0.582 58.536 58.100 -0.245 0.000 1.281 174 Y CB -1.113 37.115 38.460 -0.386 0.000 1.013 174 Y HN 0.049 nan 8.280 nan 0.000 0.554 175 L N 0.307 121.480 121.223 -0.084 0.000 2.341 175 L HA 0.246 4.584 4.340 -0.003 0.000 0.214 175 L C 1.835 178.688 176.870 -0.029 0.000 1.115 175 L CA 0.181 55.009 54.840 -0.020 0.000 0.820 175 L CB -0.543 41.460 42.059 -0.092 0.000 0.944 175 L HN 0.344 nan 8.230 nan 0.000 0.452 176 A N 0.000 122.790 122.820 -0.050 0.000 2.254 176 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 176 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 176 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 176 A HN 0.000 nan 8.150 nan 0.000 0.486