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 3izb_1_H DATA FIRST_RESID 1 DATA SEQUENCE MTRSSVLADA LNAINNAEKT GKRQVLIRPS SKVIIKFLQV MQKHGYIGEF DATA SEQUENCE EYIDDHRSGK IVVQLNGRLN KCGVISPRFN VKIGDIEKWT ANLLPARQFG DATA SEQUENCE YVILTTSAGI MDHEEARRKH VSGKILGFVY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 T N -0.254 114.288 114.554 -0.019 0.000 3.367 2 T HA 0.352 4.702 4.350 0.000 0.000 0.330 2 T C 0.643 175.336 174.700 -0.012 0.000 1.269 2 T CA 0.744 62.832 62.100 -0.019 0.000 0.912 2 T CB 1.161 70.008 68.868 -0.036 0.000 2.087 2 T HN 0.441 nan 8.240 nan 0.000 0.562 3 R N -1.050 119.443 120.500 -0.012 0.000 2.676 3 R HA 0.404 4.744 4.340 0.000 0.000 0.241 3 R C 2.219 178.512 176.300 -0.011 0.000 0.964 3 R CA 0.900 56.998 56.100 -0.002 0.000 1.054 3 R CB -0.804 29.505 30.300 0.014 0.000 1.603 3 R HN 0.477 nan 8.270 nan 0.000 0.577 4 S N -0.099 115.587 115.700 -0.024 0.000 2.368 4 S HA -0.148 4.322 4.470 0.000 0.000 0.225 4 S C 1.673 176.249 174.600 -0.040 0.000 1.030 4 S CA 2.000 60.184 58.200 -0.027 0.000 0.999 4 S CB -0.240 62.934 63.200 -0.044 0.000 0.844 4 S HN 0.538 nan 8.310 nan 0.000 0.459 5 S N 0.943 116.602 115.700 -0.068 0.000 2.382 5 S HA -0.075 4.396 4.470 0.000 0.000 0.228 5 S C 1.816 176.389 174.600 -0.045 0.000 1.027 5 S CA 1.398 59.554 58.200 -0.073 0.000 0.991 5 S CB -0.945 62.200 63.200 -0.091 0.000 0.823 5 S HN 0.379 nan 8.310 nan 0.000 0.469 6 V N 1.944 121.840 119.914 -0.031 0.000 2.490 6 V HA -0.079 4.041 4.120 0.000 0.000 0.250 6 V C 2.449 178.534 176.094 -0.014 0.000 1.061 6 V CA 1.566 63.855 62.300 -0.018 0.000 1.064 6 V CB -1.117 30.701 31.823 -0.008 0.000 0.670 6 V HN 0.498 nan 8.190 nan 0.000 0.461 7 L N 1.196 122.413 121.223 -0.010 0.000 2.005 7 L HA 0.005 4.345 4.340 0.000 0.000 0.207 7 L C 2.463 179.323 176.870 -0.017 0.000 1.072 7 L CA 2.371 57.208 54.840 -0.005 0.000 0.744 7 L CB -0.920 41.144 42.059 0.007 0.000 0.895 7 L HN 0.162 nan 8.230 nan 0.000 0.433 8 A N -0.522 122.282 122.820 -0.025 0.000 1.873 8 A HA -0.234 4.086 4.320 0.000 0.000 0.215 8 A C 1.951 179.502 177.584 -0.053 0.000 1.186 8 A CA 2.038 54.043 52.037 -0.053 0.000 0.616 8 A CB -1.114 17.847 19.000 -0.065 0.000 0.823 8 A HN 0.580 nan 8.150 nan 0.000 0.442 9 D N -0.100 120.275 120.400 -0.041 0.000 2.144 9 D HA 0.042 4.682 4.640 0.000 0.000 0.200 9 D C 2.103 178.385 176.300 -0.030 0.000 0.978 9 D CA 1.355 55.334 54.000 -0.035 0.000 0.833 9 D CB -0.146 40.636 40.800 -0.030 0.000 0.961 9 D HN 0.451 nan 8.370 nan 0.000 0.470 10 A N 0.105 122.911 122.820 -0.024 0.000 2.067 10 A HA -0.069 4.251 4.320 0.000 0.000 0.219 10 A C 1.952 179.524 177.584 -0.021 0.000 1.158 10 A CA 0.734 52.761 52.037 -0.018 0.000 0.661 10 A CB -0.402 18.593 19.000 -0.009 0.000 0.801 10 A HN 0.245 nan 8.150 nan 0.000 0.452 11 L N -0.263 120.941 121.223 -0.032 0.000 2.127 11 L HA 0.018 4.358 4.340 0.000 0.000 0.203 11 L C 1.951 178.795 176.870 -0.044 0.000 1.080 11 L CA 1.993 56.809 54.840 -0.039 0.000 0.768 11 L CB -0.573 41.452 42.059 -0.057 0.000 0.924 11 L HN 0.357 nan 8.230 nan 0.000 0.444 12 N N 0.193 118.863 118.700 -0.049 0.000 2.142 12 N HA -0.116 4.624 4.740 0.000 0.000 0.186 12 N C 1.782 177.270 175.510 -0.036 0.000 1.023 12 N CA 1.452 54.474 53.050 -0.047 0.000 0.852 12 N CB -0.061 38.398 38.487 -0.046 0.000 0.998 12 N HN 0.478 nan 8.380 nan 0.000 0.424 13 A N 0.815 123.618 122.820 -0.029 0.000 1.933 13 A HA -0.034 4.286 4.320 0.000 0.000 0.218 13 A C 2.412 179.983 177.584 -0.021 0.000 1.175 13 A CA 0.778 52.801 52.037 -0.023 0.000 0.628 13 A CB -0.600 18.389 19.000 -0.019 0.000 0.814 13 A HN 0.356 nan 8.150 nan 0.000 0.444 14 I N 0.152 120.709 120.570 -0.021 0.000 2.394 14 I HA -0.238 3.932 4.170 0.000 0.000 0.251 14 I C 1.835 177.940 176.117 -0.021 0.000 1.136 14 I CA 0.919 62.208 61.300 -0.017 0.000 1.425 14 I CB -0.341 37.651 38.000 -0.014 0.000 1.079 14 I HN 0.314 nan 8.210 nan 0.000 0.425 15 N N 1.023 119.707 118.700 -0.028 0.000 2.188 15 N HA -0.148 4.592 4.740 0.000 0.000 0.184 15 N C 1.511 177.005 175.510 -0.027 0.000 1.018 15 N CA 1.156 54.187 53.050 -0.031 0.000 0.858 15 N CB -0.530 37.933 38.487 -0.041 0.000 0.989 15 N HN 0.337 nan 8.380 nan 0.000 0.426 16 N N 0.900 119.585 118.700 -0.026 0.000 2.171 16 N HA 0.021 4.761 4.740 0.000 0.000 0.184 16 N C 1.540 177.040 175.510 -0.018 0.000 1.021 16 N CA 1.045 54.081 53.050 -0.023 0.000 0.854 16 N CB -0.442 38.030 38.487 -0.024 0.000 0.994 16 N HN 0.213 nan 8.380 nan 0.000 0.426 17 A N 0.509 123.320 122.820 -0.016 0.000 2.067 17 A HA -0.057 4.263 4.320 0.000 0.000 0.219 17 A C -0.095 177.484 177.584 -0.009 0.000 1.158 17 A CA 0.479 52.510 52.037 -0.011 0.000 0.661 17 A CB -0.156 18.838 19.000 -0.010 0.000 0.801 17 A HN 0.236 nan 8.150 nan 0.000 0.452 18 E N -0.404 119.790 120.200 -0.011 0.000 6.621 18 E HA -0.133 4.218 4.350 0.000 0.000 0.289 18 E C -0.776 175.822 176.600 -0.004 0.000 1.257 18 E CA 0.933 57.328 56.400 -0.009 0.000 1.311 18 E CB -0.856 28.839 29.700 -0.008 0.000 0.936 18 E HN 0.757 nan 8.360 nan 0.000 0.298 19 K N 0.610 121.009 120.400 -0.003 0.000 2.533 19 K HA 0.338 4.658 4.320 0.000 0.000 0.272 19 K C 0.849 177.453 176.600 0.006 0.000 0.985 19 K CA -0.497 55.791 56.287 0.002 0.000 0.876 19 K CB 1.491 33.992 32.500 0.002 0.000 1.452 19 K HN 0.264 nan 8.250 nan 0.000 0.439 20 T N -0.426 114.135 114.554 0.011 0.000 2.915 20 T HA 0.088 4.438 4.350 0.000 0.000 0.269 20 T C 0.560 175.274 174.700 0.023 0.000 1.071 20 T CA 1.538 63.649 62.100 0.018 0.000 1.132 20 T CB 0.001 68.880 68.868 0.018 0.000 0.878 20 T HN 0.764 nan 8.240 nan 0.000 0.479 21 G N -0.475 108.336 108.800 0.020 0.000 2.321 21 G HA2 0.483 4.443 3.960 0.000 0.000 0.296 21 G HA3 0.483 4.443 3.960 0.000 0.000 0.296 21 G C -2.085 172.828 174.900 0.023 0.000 1.287 21 G CA -0.880 44.236 45.100 0.027 0.000 0.846 21 G HN 0.254 nan 8.290 nan 0.000 0.508 22 K N -0.476 119.943 120.400 0.031 0.000 2.477 22 K HA 0.735 5.055 4.320 0.000 0.000 0.255 22 K C -0.783 175.841 176.600 0.040 0.000 0.952 22 K CA -0.877 55.427 56.287 0.029 0.000 0.826 22 K CB 3.270 35.787 32.500 0.028 0.000 1.331 22 K HN 0.573 nan 8.250 nan 0.000 0.437 23 R N 1.728 122.250 120.500 0.037 0.000 2.698 23 R HA 0.267 4.607 4.340 0.000 0.000 0.275 23 R C -1.653 174.672 176.300 0.041 0.000 1.001 23 R CA -0.376 55.752 56.100 0.046 0.000 0.896 23 R CB 2.055 32.382 30.300 0.045 0.000 1.218 23 R HN 0.858 nan 8.270 nan 0.000 0.462 24 Q N 0.711 120.543 119.800 0.053 0.000 2.738 24 Q HA 0.371 4.711 4.340 0.000 0.000 0.301 24 Q C -1.525 174.516 176.000 0.068 0.000 0.901 24 Q CA -1.103 54.730 55.803 0.050 0.000 0.756 24 Q CB 1.622 30.387 28.738 0.044 0.000 1.463 24 Q HN 0.240 nan 8.270 nan 0.000 0.432 25 V N 1.781 121.740 119.914 0.075 0.000 2.583 25 V HA 0.283 4.403 4.120 0.000 0.000 0.287 25 V C 0.012 176.160 176.094 0.091 0.000 1.051 25 V CA -0.310 62.053 62.300 0.105 0.000 1.010 25 V CB 0.746 32.657 31.823 0.145 0.000 0.988 25 V HN 0.537 nan 8.190 nan 0.000 0.478 26 L N 4.947 126.228 121.223 0.097 0.000 2.400 26 L HA 0.635 4.975 4.340 0.000 0.000 0.264 26 L C -0.321 176.586 176.870 0.062 0.000 1.061 26 L CA -0.309 54.580 54.840 0.081 0.000 0.799 26 L CB 1.561 43.682 42.059 0.103 0.000 1.240 26 L HN 0.478 nan 8.230 nan 0.000 0.461 27 I N -0.941 119.656 120.570 0.045 0.000 3.279 27 I HA 0.307 4.477 4.170 0.000 0.000 0.315 27 I C 0.805 176.937 176.117 0.025 0.000 1.187 27 I CA -0.468 60.847 61.300 0.024 0.000 0.953 27 I CB 2.141 40.150 38.000 0.016 0.000 1.279 27 I HN 0.416 nan 8.210 nan 0.000 0.465 28 R N 1.997 122.506 120.500 0.014 0.000 2.062 28 R HA -0.024 4.316 4.340 0.000 0.000 0.231 28 R C -0.910 175.402 176.300 0.021 0.000 1.136 28 R CA 1.729 57.839 56.100 0.016 0.000 0.948 28 R CB -0.978 29.328 30.300 0.011 0.000 0.845 28 R HN 0.506 nan 8.270 nan 0.000 0.430 29 P HA -0.035 nan 4.420 nan 0.000 0.222 29 P C 1.097 178.409 177.300 0.020 0.000 1.153 29 P CA 1.115 64.231 63.100 0.026 0.000 0.798 29 P CB 0.141 31.864 31.700 0.039 0.000 0.796 30 S N -0.309 115.402 115.700 0.019 0.000 2.383 30 S HA -0.073 4.397 4.470 0.000 0.000 0.227 30 S C 2.080 176.681 174.600 0.002 0.000 1.026 30 S CA 1.437 59.644 58.200 0.012 0.000 0.981 30 S CB -0.764 62.446 63.200 0.016 0.000 0.818 30 S HN 0.092 nan 8.310 nan 0.000 0.472 31 S N 1.372 117.094 115.700 0.037 0.000 2.402 31 S HA -0.028 4.442 4.470 0.000 0.000 0.229 31 S C 1.898 176.535 174.600 0.062 0.000 1.021 31 S CA 0.855 59.107 58.200 0.087 0.000 0.974 31 S CB -0.294 62.991 63.200 0.142 0.000 0.800 31 S HN 0.436 nan 8.310 nan 0.000 0.484 32 K N 1.643 122.057 120.400 0.024 0.000 2.097 32 K HA -0.036 4.284 4.320 0.000 0.000 0.206 32 K C 1.945 178.506 176.600 -0.066 0.000 1.049 32 K CA 1.037 57.322 56.287 -0.004 0.000 0.933 32 K CB -0.521 31.978 32.500 -0.001 0.000 0.717 32 K HN 0.252 nan 8.250 nan 0.000 0.442 33 V N 2.046 121.910 119.914 -0.084 0.000 2.295 33 V HA -0.254 3.866 4.120 0.000 0.000 0.246 33 V C 2.429 178.313 176.094 -0.349 0.000 1.049 33 V CA 1.715 63.913 62.300 -0.169 0.000 1.024 33 V CB -0.302 31.480 31.823 -0.068 0.000 0.648 33 V HN 0.266 nan 8.190 nan 0.000 0.447 34 I N -0.252 120.150 120.570 -0.281 0.000 2.226 34 I HA -0.232 3.938 4.170 0.000 0.000 0.245 34 I C 2.458 178.363 176.117 -0.354 0.000 1.100 34 I CA 1.658 62.758 61.300 -0.333 0.000 1.374 34 I CB -0.579 37.092 38.000 -0.549 0.000 1.057 34 I HN 0.333 nan 8.210 nan 0.000 0.413 35 I N 1.426 121.857 120.570 -0.232 0.000 2.335 35 I HA -0.291 3.879 4.170 0.000 0.000 0.251 35 I C 2.436 178.493 176.117 -0.099 0.000 1.129 35 I CA 1.735 63.004 61.300 -0.052 0.000 1.402 35 I CB -0.592 37.456 38.000 0.080 0.000 1.069 35 I HN 0.092 nan 8.210 nan 0.000 0.424 36 K N 0.526 120.777 120.400 -0.248 0.000 2.057 36 K HA -0.206 4.114 4.320 0.000 0.000 0.207 36 K C 2.096 178.607 176.600 -0.150 0.000 1.049 36 K CA 1.846 57.989 56.287 -0.240 0.000 0.931 36 K CB -0.545 31.742 32.500 -0.355 0.000 0.714 36 K HN 0.345 nan 8.250 nan 0.000 0.440 37 F N 1.240 121.201 119.950 0.017 0.000 2.134 37 F HA -0.160 4.367 4.527 0.000 0.000 0.299 37 F C 2.307 178.145 175.800 0.063 0.000 1.097 37 F CA 0.637 58.680 58.000 0.073 0.000 1.264 37 F CB -1.006 38.041 39.000 0.078 0.000 1.001 37 F HN -0.051 nan 8.300 nan 0.000 0.479 38 L N -0.132 121.216 121.223 0.208 0.000 2.042 38 L HA -0.219 4.121 4.340 0.000 0.000 0.210 38 L C 2.423 179.361 176.870 0.112 0.000 1.076 38 L CA 1.678 56.609 54.840 0.152 0.000 0.749 38 L CB -1.161 40.982 42.059 0.140 0.000 0.893 38 L HN 0.206 nan 8.230 nan 0.000 0.432 39 Q N -0.880 118.961 119.800 0.067 0.000 2.124 39 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 39 Q C 1.942 177.951 176.000 0.016 0.000 0.977 39 Q CA 1.609 57.430 55.803 0.030 0.000 0.850 39 Q CB -0.195 28.540 28.738 -0.006 0.000 0.901 39 Q HN 0.461 nan 8.270 nan 0.000 0.429 40 V N 1.145 121.055 119.914 -0.007 0.000 3.444 40 V HA -0.095 4.025 4.120 0.000 0.000 0.271 40 V C 0.987 177.130 176.094 0.082 0.000 1.188 40 V CA 0.698 62.976 62.300 -0.036 0.000 1.168 40 V CB -1.629 30.021 31.823 -0.289 0.000 0.810 40 V HN 0.669 nan 8.190 nan 0.000 0.500 41 M N -1.408 118.254 119.600 0.104 0.000 2.399 41 M HA -0.231 4.249 4.480 0.000 0.000 0.191 41 M C -0.485 175.886 176.300 0.118 0.000 0.732 41 M CA 0.959 56.327 55.300 0.113 0.000 0.512 41 M CB -2.255 30.405 32.600 0.102 0.000 1.191 41 M HN 0.316 nan 8.290 nan 0.000 0.894 42 Q N 2.528 122.418 119.800 0.149 0.000 2.636 42 Q HA 0.727 5.067 4.340 0.000 0.000 0.233 42 Q C -0.869 175.178 176.000 0.078 0.000 1.143 42 Q CA 0.112 55.973 55.803 0.096 0.000 0.969 42 Q CB 1.051 29.866 28.738 0.129 0.000 1.185 42 Q HN 0.603 nan 8.270 nan 0.000 0.546 43 K N -0.389 120.018 120.400 0.012 0.000 8.506 43 K HA -0.022 4.298 4.320 0.000 0.000 1.002 43 K C -0.471 176.178 176.600 0.082 0.000 1.135 43 K CA -0.467 55.818 56.287 -0.004 0.000 0.829 43 K CB -0.323 32.215 32.500 0.063 0.000 1.229 43 K HN 0.353 nan 8.250 nan 0.000 0.492 44 H N 0.080 119.195 119.070 0.074 0.000 2.384 44 H HA 0.194 4.750 4.556 0.000 0.000 0.300 44 H C 1.032 176.412 175.328 0.087 0.000 1.057 44 H CA 1.796 57.884 56.048 0.067 0.000 1.370 44 H CB 0.547 30.339 29.762 0.051 0.000 1.417 44 H HN 0.695 nan 8.280 nan 0.000 0.527 45 G N -1.005 107.940 108.800 0.241 0.000 2.466 45 G HA2 0.398 4.358 3.960 0.000 0.000 0.291 45 G HA3 0.398 4.358 3.960 0.000 0.000 0.291 45 G C -2.048 173.032 174.900 0.300 0.000 1.460 45 G CA -0.519 44.719 45.100 0.230 0.000 0.791 45 G HN 0.215 nan 8.290 nan 0.000 0.505 46 Y N -0.923 119.406 120.300 0.047 0.000 2.562 46 Y HA 0.880 5.430 4.550 0.000 0.000 0.345 46 Y C -1.368 174.544 175.900 0.019 0.000 1.045 46 Y CA -2.230 55.892 58.100 0.037 0.000 1.028 46 Y CB 1.712 40.197 38.460 0.041 0.000 1.297 46 Y HN 0.736 nan 8.280 nan 0.000 0.463 47 I N 1.954 122.482 120.570 -0.070 0.000 2.619 47 I HA 0.690 4.860 4.170 0.000 0.000 0.292 47 I C -0.466 175.593 176.117 -0.097 0.000 1.100 47 I CA -1.027 60.156 61.300 -0.196 0.000 1.043 47 I CB 2.129 40.055 38.000 -0.123 0.000 1.239 47 I HN 1.083 nan 8.210 nan 0.000 0.420 48 G N 5.468 114.193 108.800 -0.125 0.000 2.327 48 G HA2 0.318 4.278 3.960 0.000 0.000 0.302 48 G HA3 0.318 4.278 3.960 0.000 0.000 0.302 48 G C -0.586 174.300 174.900 -0.024 0.000 1.113 48 G CA -0.358 44.730 45.100 -0.021 0.000 0.921 48 G HN 0.688 nan 8.290 nan 0.000 0.425 49 E N 1.870 122.084 120.200 0.024 0.000 1.944 49 E HA 0.266 4.616 4.350 0.000 0.000 0.272 49 E C -0.926 175.769 176.600 0.158 0.000 1.195 49 E CA -0.061 56.335 56.400 -0.006 0.000 0.926 49 E CB 0.070 29.791 29.700 0.035 0.000 1.051 49 E HN 0.445 nan 8.360 nan 0.000 0.404 50 F N 1.565 121.520 119.950 0.008 0.000 2.172 50 F HA -0.162 4.365 4.527 0.000 0.000 0.517 50 F C 0.928 176.725 175.800 -0.004 0.000 1.283 50 F CA -0.146 57.867 58.000 0.023 0.000 1.659 50 F CB -0.624 38.401 39.000 0.043 0.000 2.647 50 F HN 0.536 nan 8.300 nan 0.000 0.726 51 E N 1.009 121.261 120.200 0.087 0.000 2.340 51 E HA 0.061 4.411 4.350 0.000 0.000 0.194 51 E C -0.090 176.454 176.600 -0.093 0.000 0.996 51 E CA 0.884 57.227 56.400 -0.095 0.000 0.869 51 E CB 0.355 29.879 29.700 -0.293 0.000 0.835 51 E HN 0.636 nan 8.360 nan 0.000 0.493 52 Y N 0.090 120.468 120.300 0.130 0.000 2.499 52 Y HA 0.307 4.857 4.550 0.000 0.000 0.347 52 Y C 0.457 176.415 175.900 0.097 0.000 0.987 52 Y CA -1.291 56.864 58.100 0.092 0.000 1.044 52 Y CB 1.860 40.365 38.460 0.074 0.000 1.245 52 Y HN -0.169 nan 8.280 nan 0.000 0.461 53 I N 4.189 124.922 120.570 0.272 0.000 2.823 53 I HA -0.342 3.828 4.170 0.000 0.000 0.126 53 I C -1.440 174.720 176.117 0.070 0.000 0.892 53 I CA 1.345 62.725 61.300 0.132 0.000 2.783 53 I CB -0.553 37.499 38.000 0.086 0.000 0.640 53 I HN 0.806 nan 8.210 nan 0.000 0.351 54 D N 3.181 123.615 120.400 0.056 0.000 2.654 54 D HA 0.254 4.894 4.640 0.000 0.000 0.231 54 D C 0.035 176.355 176.300 0.033 0.000 1.239 54 D CA -0.706 53.307 54.000 0.021 0.000 0.790 54 D CB 0.902 41.730 40.800 0.046 0.000 1.480 54 D HN 0.155 nan 8.370 nan 0.000 0.442 55 D N -0.306 120.122 120.400 0.047 0.000 2.077 55 D HA -0.157 4.483 4.640 0.000 0.000 0.197 55 D C 1.006 177.288 176.300 -0.030 0.000 0.983 55 D CA 1.561 55.592 54.000 0.052 0.000 0.841 55 D CB 0.135 41.033 40.800 0.164 0.000 0.992 55 D HN 0.519 nan 8.370 nan 0.000 0.450 56 H N -0.260 118.814 119.070 0.007 0.000 2.355 56 H HA 0.306 4.862 4.556 0.000 0.000 0.303 56 H C 0.260 175.607 175.328 0.031 0.000 1.061 56 H CA 0.651 56.710 56.048 0.018 0.000 1.368 56 H CB 0.224 29.997 29.762 0.018 0.000 1.412 56 H HN 0.049 nan 8.280 nan 0.000 0.523 57 R N 0.177 120.761 120.500 0.139 0.000 1.272 57 R HA -0.075 4.265 4.340 0.000 0.000 0.419 57 R C -1.178 175.202 176.300 0.134 0.000 1.318 57 R CA 0.489 56.658 56.100 0.117 0.000 1.012 57 R CB -1.173 29.169 30.300 0.070 0.000 3.123 57 R HN 0.494 nan 8.270 nan 0.000 0.502 58 S N 0.946 116.728 115.700 0.137 0.000 2.538 58 S HA 0.806 5.276 4.470 0.000 0.000 0.288 58 S C 0.050 174.721 174.600 0.118 0.000 1.108 58 S CA -0.342 57.933 58.200 0.125 0.000 0.971 58 S CB 2.557 65.828 63.200 0.118 0.000 1.041 58 S HN 0.756 nan 8.310 nan 0.000 0.483 59 G N 1.137 110.010 108.800 0.121 0.000 2.487 59 G HA2 0.536 4.496 3.960 0.000 0.000 0.314 59 G HA3 0.536 4.496 3.960 0.000 0.000 0.314 59 G C -1.052 173.923 174.900 0.125 0.000 1.267 59 G CA -0.845 44.345 45.100 0.150 0.000 0.937 59 G HN 0.739 nan 8.290 nan 0.000 0.481 60 K N 2.980 123.448 120.400 0.114 0.000 2.211 60 K HA 0.528 4.848 4.320 0.000 0.000 0.275 60 K C -0.569 176.110 176.600 0.131 0.000 1.024 60 K CA -0.557 55.787 56.287 0.095 0.000 0.887 60 K CB 0.782 33.320 32.500 0.063 0.000 1.084 60 K HN 0.370 nan 8.250 nan 0.000 0.463 61 I N 4.672 125.313 120.570 0.119 0.000 2.378 61 I HA 0.176 4.346 4.170 0.000 0.000 0.291 61 I C -0.533 175.648 176.117 0.106 0.000 0.992 61 I CA -1.183 60.202 61.300 0.142 0.000 1.154 61 I CB 2.018 40.074 38.000 0.094 0.000 1.315 61 I HN 0.296 nan 8.210 nan 0.000 0.448 62 V N 7.299 127.291 119.914 0.129 0.000 2.455 62 V HA 0.161 4.281 4.120 0.000 0.000 0.273 62 V C 0.323 176.478 176.094 0.103 0.000 1.045 62 V CA -0.434 61.939 62.300 0.122 0.000 0.976 62 V CB 1.243 33.156 31.823 0.150 0.000 0.993 62 V HN 0.434 nan 8.190 nan 0.000 0.475 63 V N 5.054 125.004 119.914 0.059 0.000 2.834 63 V HA 0.327 4.447 4.120 0.000 0.000 0.301 63 V C 0.165 176.185 176.094 -0.122 0.000 1.066 63 V CA -0.149 62.143 62.300 -0.014 0.000 1.052 63 V CB 1.729 33.551 31.823 -0.001 0.000 1.021 63 V HN 1.038 nan 8.190 nan 0.000 0.480 64 Q N 4.987 124.603 119.800 -0.305 0.000 2.363 64 Q HA 0.720 5.060 4.340 0.000 0.000 0.265 64 Q C -1.406 174.444 176.000 -0.249 0.000 1.032 64 Q CA -0.394 55.044 55.803 -0.608 0.000 0.746 64 Q CB 1.145 29.407 28.738 -0.792 0.000 1.237 64 Q HN 0.738 nan 8.270 nan 0.000 0.475 65 L N 2.796 123.936 121.223 -0.139 0.000 3.920 65 L HA 0.007 4.347 4.340 0.000 0.000 0.202 65 L C -0.924 175.934 176.870 -0.021 0.000 1.027 65 L CA -0.420 54.378 54.840 -0.069 0.000 1.033 65 L CB 0.698 42.719 42.059 -0.064 0.000 1.371 65 L HN 0.842 nan 8.230 nan 0.000 0.374 66 N N 0.752 119.448 118.700 -0.007 0.000 2.081 66 N HA 0.244 4.984 4.740 0.000 0.000 0.206 66 N C 0.905 176.430 175.510 0.025 0.000 1.364 66 N CA 1.450 54.503 53.050 0.005 0.000 0.867 66 N CB -0.062 38.426 38.487 0.002 0.000 1.019 66 N HN 1.037 nan 8.380 nan 0.000 0.430 67 G N 0.066 108.880 108.800 0.023 0.000 2.572 67 G HA2 -0.412 3.548 3.960 0.000 0.000 0.547 67 G HA3 -0.412 3.548 3.960 0.000 0.000 0.547 67 G C 0.947 175.852 174.900 0.008 0.000 1.354 67 G CA 1.415 46.525 45.100 0.016 0.000 0.935 67 G HN 0.628 nan 8.290 nan 0.000 0.528 68 R N -1.721 118.783 120.500 0.008 0.000 2.070 68 R HA 0.233 4.573 4.340 0.000 0.000 0.232 68 R C 1.475 177.771 176.300 -0.007 0.000 1.138 68 R CA 1.559 57.660 56.100 0.000 0.000 0.936 68 R CB -0.389 29.912 30.300 0.001 0.000 0.839 68 R HN 0.329 nan 8.270 nan 0.000 0.429 69 L N -2.009 119.206 121.223 -0.013 0.000 3.096 69 L HA 0.304 4.644 4.340 0.000 0.000 0.232 69 L C -0.397 176.456 176.870 -0.027 0.000 1.743 69 L CA -0.448 54.379 54.840 -0.022 0.000 1.753 69 L CB 0.074 42.116 42.059 -0.028 0.000 1.881 69 L HN 0.234 nan 8.230 nan 0.000 0.538 70 N N -0.707 117.970 118.700 -0.037 0.000 3.293 70 N HA 0.337 5.077 4.740 0.000 0.000 0.301 70 N C 0.176 175.653 175.510 -0.056 0.000 1.491 70 N CA -0.167 52.853 53.050 -0.051 0.000 0.769 70 N CB 1.229 39.683 38.487 -0.055 0.000 2.393 70 N HN 0.217 nan 8.380 nan 0.000 0.487 71 K N -1.915 118.447 120.400 -0.064 0.000 2.929 71 K HA 0.333 4.653 4.320 0.000 0.000 0.188 71 K C -0.890 175.679 176.600 -0.052 0.000 1.654 71 K CA -0.020 56.235 56.287 -0.053 0.000 1.349 71 K CB 0.010 32.475 32.500 -0.059 0.000 1.879 71 K HN 0.532 nan 8.250 nan 0.000 0.626 72 C N 2.107 121.368 119.300 -0.066 0.000 2.116 72 C HA 0.589 5.049 4.460 0.000 0.000 0.367 72 C C 1.698 176.640 174.990 -0.080 0.000 1.039 72 C CA -0.236 58.730 59.018 -0.085 0.000 1.465 72 C CB -0.903 26.773 27.740 -0.106 0.000 1.783 72 C HN 0.649 nan 8.230 nan 0.000 0.470 73 G N 3.586 112.346 108.800 -0.066 0.000 2.446 73 G HA2 0.033 3.993 3.960 0.000 0.000 0.217 73 G HA3 0.033 3.993 3.960 0.000 0.000 0.217 73 G C 0.517 175.387 174.900 -0.050 0.000 1.168 73 G CA 1.163 46.232 45.100 -0.052 0.000 0.771 73 G HN 0.610 nan 8.290 nan 0.000 0.551 74 V N 0.113 120.002 119.914 -0.041 0.000 2.777 74 V HA 0.449 4.569 4.120 0.000 0.000 0.306 74 V C -1.254 174.799 176.094 -0.067 0.000 1.112 74 V CA -0.713 61.569 62.300 -0.031 0.000 0.917 74 V CB 2.400 34.237 31.823 0.022 0.000 1.018 74 V HN 0.250 nan 8.190 nan 0.000 0.426 75 I N 4.173 124.683 120.570 -0.101 0.000 2.390 75 I HA 0.585 4.755 4.170 0.000 0.000 0.283 75 I C -0.358 175.709 176.117 -0.084 0.000 1.016 75 I CA 0.138 61.346 61.300 -0.153 0.000 1.151 75 I CB 1.328 39.157 38.000 -0.286 0.000 1.293 75 I HN 0.645 nan 8.210 nan 0.000 0.458 76 S N 9.218 124.901 115.700 -0.027 0.000 2.498 76 S HA 0.626 5.096 4.470 0.000 0.000 0.317 76 S C -2.651 171.931 174.600 -0.030 0.000 1.090 76 S CA -1.455 56.749 58.200 0.008 0.000 1.089 76 S CB 1.379 64.638 63.200 0.097 0.000 0.997 76 S HN 0.426 nan 8.310 nan 0.000 0.470 77 P HA 0.352 nan 4.420 nan 0.000 0.282 77 P C 0.053 177.280 177.300 -0.122 0.000 1.262 77 P CA -0.427 62.611 63.100 -0.104 0.000 0.773 77 P CB 1.419 33.061 31.700 -0.096 0.000 0.879 78 R N 3.951 124.315 120.500 -0.226 0.000 2.033 78 R HA 0.093 4.433 4.340 0.000 0.000 0.219 78 R C 1.758 177.998 176.300 -0.100 0.000 1.223 78 R CA 1.241 57.211 56.100 -0.217 0.000 0.971 78 R CB -1.583 28.362 30.300 -0.593 0.000 0.855 78 R HN 0.436 nan 8.270 nan 0.000 0.452 79 F N 0.678 120.528 119.950 -0.168 0.000 2.473 79 F HA 0.286 4.813 4.527 0.000 0.000 0.294 79 F C 0.297 176.063 175.800 -0.057 0.000 1.103 79 F CA -0.284 57.662 58.000 -0.090 0.000 1.442 79 F CB -0.136 38.822 39.000 -0.069 0.000 1.097 79 F HN -0.010 nan 8.300 nan 0.000 0.547 80 N N 2.255 120.704 118.700 -0.418 0.000 2.348 80 N HA -0.087 4.653 4.740 0.000 0.000 0.286 80 N C 0.710 175.914 175.510 -0.509 0.000 1.371 80 N CA 0.762 53.580 53.050 -0.387 0.000 0.966 80 N CB 0.008 38.425 38.487 -0.118 0.000 1.356 80 N HN 0.201 nan 8.380 nan 0.000 0.490 81 V N 1.320 120.798 119.914 -0.726 0.000 2.856 81 V HA -0.390 3.730 4.120 0.000 0.000 0.113 81 V C 1.692 177.504 176.094 -0.471 0.000 0.515 81 V CA 2.067 64.007 62.300 -0.600 0.000 1.241 81 V CB -1.812 29.902 31.823 -0.181 0.000 1.437 81 V HN 0.742 nan 8.190 nan 0.000 0.895 82 K N 0.402 120.451 120.400 -0.585 0.000 2.189 82 K HA 0.348 4.668 4.320 0.000 0.000 0.218 82 K C 0.435 176.864 176.600 -0.285 0.000 1.031 82 K CA 0.391 56.471 56.287 -0.344 0.000 0.962 82 K CB 0.392 32.719 32.500 -0.288 0.000 1.005 82 K HN 0.431 nan 8.250 nan 0.000 0.459 83 I N 1.143 121.566 120.570 -0.245 0.000 2.531 83 I HA 0.216 4.387 4.170 0.000 0.000 0.283 83 I C -0.393 175.820 176.117 0.159 0.000 1.083 83 I CA -0.728 60.558 61.300 -0.024 0.000 1.071 83 I CB 1.898 39.897 38.000 -0.001 0.000 1.210 83 I HN 0.657 nan 8.210 nan 0.000 0.450 84 G N 4.818 113.819 108.800 0.335 0.000 2.042 84 G HA2 -0.209 3.752 3.960 0.000 0.000 0.249 84 G HA3 -0.209 3.752 3.960 0.000 0.000 0.249 84 G C 0.153 175.161 174.900 0.180 0.000 0.736 84 G CA 0.312 45.593 45.100 0.303 0.000 0.950 84 G HN 0.617 nan 8.290 nan 0.000 0.402 85 D N -0.997 119.522 120.400 0.199 0.000 2.411 85 D HA 0.627 5.267 4.640 0.000 0.000 0.251 85 D C 0.457 176.775 176.300 0.030 0.000 1.201 85 D CA -0.015 54.048 54.000 0.105 0.000 0.996 85 D CB 1.812 42.676 40.800 0.107 0.000 1.101 85 D HN 0.275 nan 8.370 nan 0.000 0.504 86 I N -0.807 119.774 120.570 0.018 0.000 2.918 86 I HA 0.191 4.361 4.170 0.000 0.000 0.301 86 I C -1.560 174.570 176.117 0.022 0.000 1.312 86 I CA -0.446 60.847 61.300 -0.011 0.000 1.007 86 I CB 2.298 40.296 38.000 -0.004 0.000 1.281 86 I HN 0.225 nan 8.210 nan 0.000 0.440 87 E N 5.178 125.391 120.200 0.022 0.000 2.340 87 E HA 0.463 4.813 4.350 0.000 0.000 0.273 87 E C -1.412 175.228 176.600 0.067 0.000 0.891 87 E CA -1.156 55.278 56.400 0.056 0.000 0.757 87 E CB 2.194 31.943 29.700 0.082 0.000 1.231 87 E HN 0.256 nan 8.360 nan 0.000 0.439 88 K N 1.196 121.648 120.400 0.087 0.000 2.168 88 K HA 0.258 4.578 4.320 0.000 0.000 0.239 88 K C 1.203 177.921 176.600 0.197 0.000 0.999 88 K CA -0.619 55.755 56.287 0.144 0.000 0.900 88 K CB 0.501 33.058 32.500 0.096 0.000 1.111 88 K HN 0.629 nan 8.250 nan 0.000 0.452 89 W N 0.416 121.710 121.300 -0.010 0.000 2.355 89 W HA -0.187 4.473 4.660 0.000 0.000 0.309 89 W C 1.325 177.826 176.519 -0.030 0.000 1.206 89 W CA 1.969 59.304 57.345 -0.016 0.000 1.284 89 W CB -2.299 27.123 29.460 -0.064 0.000 1.145 89 W HN 0.571 nan 8.180 nan 0.000 0.502 90 T N 0.448 114.769 114.554 -0.389 0.000 2.770 90 T HA 0.237 4.587 4.350 0.000 0.000 0.263 90 T C 1.439 176.026 174.700 -0.188 0.000 1.039 90 T CA 1.219 63.048 62.100 -0.451 0.000 1.142 90 T CB -1.079 67.425 68.868 -0.606 0.000 0.868 90 T HN 0.234 nan 8.240 nan 0.000 0.435 91 A N 2.130 124.888 122.820 -0.104 0.000 2.539 91 A HA 0.503 4.823 4.320 0.000 0.000 0.306 91 A C -0.279 177.315 177.584 0.016 0.000 1.392 91 A CA -0.690 51.325 52.037 -0.037 0.000 1.060 91 A CB -0.849 18.140 19.000 -0.019 0.000 1.134 91 A HN 0.574 nan 8.150 nan 0.000 0.542 92 N N 1.972 120.684 118.700 0.020 0.000 2.800 92 N HA 0.369 5.109 4.740 0.000 0.000 0.240 92 N C -0.694 174.844 175.510 0.047 0.000 1.096 92 N CA -0.494 52.593 53.050 0.062 0.000 0.877 92 N CB 1.326 39.862 38.487 0.081 0.000 1.138 92 N HN 0.642 nan 8.380 nan 0.000 0.509 93 L N 3.207 124.461 121.223 0.053 0.000 2.380 93 L HA 0.611 4.951 4.340 0.000 0.000 0.273 93 L C -1.109 175.779 176.870 0.030 0.000 1.138 93 L CA -0.289 54.569 54.840 0.030 0.000 0.832 93 L CB 0.229 42.315 42.059 0.044 0.000 1.124 93 L HN 0.321 nan 8.230 nan 0.000 0.454 94 L N 3.379 124.554 121.223 -0.079 0.000 2.622 94 L HA 0.850 5.190 4.340 0.000 0.000 0.258 94 L C -2.693 173.945 176.870 -0.388 0.000 0.996 94 L CA -1.110 53.584 54.840 -0.244 0.000 0.858 94 L CB 0.390 42.386 42.059 -0.105 0.000 1.449 94 L HN 0.525 nan 8.230 nan 0.000 0.411 95 P HA 0.701 nan 4.420 nan 0.000 0.321 95 P C 0.350 177.313 177.300 -0.561 0.000 1.304 95 P CA 0.316 63.076 63.100 -0.566 0.000 0.759 95 P CB 1.298 32.568 31.700 -0.717 0.000 1.385 96 A N -2.074 120.379 122.820 -0.612 0.000 4.320 96 A HA -0.372 3.948 4.320 0.000 0.000 0.253 96 A C 1.281 178.763 177.584 -0.171 0.000 0.699 96 A CA 2.759 54.511 52.037 -0.474 0.000 1.188 96 A CB -1.821 16.774 19.000 -0.674 0.000 1.126 96 A HN 0.610 nan 8.150 nan 0.000 0.699 97 R N -3.129 117.277 120.500 -0.158 0.000 2.966 97 R HA -0.192 4.148 4.340 0.000 0.000 0.140 97 R C 0.424 176.693 176.300 -0.052 0.000 0.857 97 R CA 2.816 58.858 56.100 -0.097 0.000 1.505 97 R CB -1.431 28.810 30.300 -0.098 0.000 0.659 97 R HN 1.795 nan 8.270 nan 0.000 0.664 98 Q N -1.185 118.576 119.800 -0.065 0.000 2.403 98 Q HA 0.617 4.957 4.340 0.000 0.000 0.267 98 Q C -1.123 174.932 176.000 0.092 0.000 0.991 98 Q CA 0.014 55.847 55.803 0.051 0.000 0.906 98 Q CB 1.298 30.077 28.738 0.070 0.000 1.422 98 Q HN 0.284 nan 8.270 nan 0.000 0.400 99 F N -0.109 119.872 119.950 0.052 0.000 1.681 99 F HA 0.135 4.663 4.527 0.000 0.000 0.447 99 F C 0.425 176.250 175.800 0.042 0.000 0.977 99 F CA 0.925 58.957 58.000 0.053 0.000 1.109 99 F CB -0.672 38.359 39.000 0.053 0.000 1.731 99 F HN 0.594 nan 8.300 nan 0.000 0.290 100 G N -0.404 108.492 108.800 0.160 0.000 2.568 100 G HA2 0.576 4.536 3.960 0.000 0.000 0.313 100 G HA3 0.576 4.536 3.960 0.000 0.000 0.313 100 G C -1.609 173.254 174.900 -0.061 0.000 1.227 100 G CA -0.342 44.724 45.100 -0.056 0.000 0.979 100 G HN 0.143 nan 8.290 nan 0.000 0.486 101 Y N -1.751 118.441 120.300 -0.179 0.000 2.598 101 Y HA 0.783 5.334 4.550 0.000 0.000 0.340 101 Y C -0.523 175.152 175.900 -0.375 0.000 1.038 101 Y CA -1.820 55.966 58.100 -0.523 0.000 1.100 101 Y CB 1.422 39.777 38.460 -0.175 0.000 1.281 101 Y HN 0.365 nan 8.280 nan 0.000 0.488 102 V N 3.121 122.890 119.914 -0.242 0.000 2.555 102 V HA 0.396 4.516 4.120 0.000 0.000 0.302 102 V C -0.425 175.809 176.094 0.234 0.000 1.038 102 V CA -1.001 61.363 62.300 0.106 0.000 0.887 102 V CB 1.811 33.725 31.823 0.152 0.000 0.991 102 V HN 0.879 nan 8.190 nan 0.000 0.434 103 I N 5.017 125.754 120.570 0.278 0.000 2.331 103 I HA 0.538 4.708 4.170 0.000 0.000 0.292 103 I C -1.285 174.915 176.117 0.138 0.000 0.998 103 I CA -0.339 61.093 61.300 0.220 0.000 1.267 103 I CB 0.927 39.084 38.000 0.261 0.000 1.386 103 I HN 0.510 nan 8.210 nan 0.000 0.476 104 L N 6.563 127.843 121.223 0.095 0.000 2.341 104 L HA 0.442 4.782 4.340 0.000 0.000 0.278 104 L C 0.242 177.120 176.870 0.013 0.000 1.005 104 L CA -0.341 54.530 54.840 0.051 0.000 0.818 104 L CB 1.704 43.800 42.059 0.061 0.000 1.259 104 L HN 0.456 nan 8.230 nan 0.000 0.418 105 T N 1.371 115.912 114.554 -0.021 0.000 2.832 105 T HA 0.507 4.857 4.350 0.000 0.000 0.296 105 T C -0.176 174.496 174.700 -0.047 0.000 0.968 105 T CA 0.048 62.125 62.100 -0.039 0.000 1.107 105 T CB 0.314 69.154 68.868 -0.046 0.000 0.916 105 T HN 0.770 nan 8.240 nan 0.000 0.517 106 T N 2.407 116.940 114.554 -0.035 0.000 2.841 106 T HA 0.453 4.803 4.350 0.000 0.000 0.296 106 T C -0.409 174.271 174.700 -0.033 0.000 1.166 106 T CA -0.652 61.429 62.100 -0.032 0.000 1.007 106 T CB 1.653 70.511 68.868 -0.018 0.000 1.253 106 T HN 0.470 nan 8.240 nan 0.000 0.511 107 S N 1.599 117.279 115.700 -0.034 0.000 2.686 107 S HA 0.552 5.022 4.470 0.000 0.000 0.324 107 S C 0.513 175.093 174.600 -0.032 0.000 1.172 107 S CA 0.654 58.834 58.200 -0.033 0.000 1.127 107 S CB -1.546 61.633 63.200 -0.034 0.000 1.338 107 S HN 1.201 nan 8.310 nan 0.000 0.547 108 A N 3.982 126.785 122.820 -0.029 0.000 3.499 108 A HA 0.549 4.869 4.320 0.000 0.000 0.076 108 A C 0.378 177.947 177.584 -0.025 0.000 1.316 108 A CA 0.058 52.079 52.037 -0.028 0.000 1.327 108 A CB -0.687 18.295 19.000 -0.030 0.000 1.061 108 A HN 1.218 nan 8.150 nan 0.000 0.486 109 G N -0.917 107.868 108.800 -0.026 0.000 2.870 109 G HA2 0.635 4.595 3.960 0.000 0.000 0.299 109 G HA3 0.635 4.595 3.960 0.000 0.000 0.299 109 G C -0.785 174.098 174.900 -0.030 0.000 1.324 109 G CA 0.051 45.135 45.100 -0.027 0.000 0.808 109 G HN 1.051 nan 8.290 nan 0.000 0.535 110 I N 0.499 121.046 120.570 -0.038 0.000 3.211 110 I HA 0.718 4.888 4.170 0.000 0.000 0.297 110 I C 0.588 176.683 176.117 -0.037 0.000 1.095 110 I CA 0.013 61.286 61.300 -0.045 0.000 1.239 110 I CB 0.866 38.820 38.000 -0.076 0.000 1.455 110 I HN 0.826 nan 8.210 nan 0.000 0.630 111 M N 0.094 119.675 119.600 -0.031 0.000 3.256 111 M HA 0.299 4.779 4.480 0.000 0.000 0.259 111 M C -1.777 174.531 176.300 0.013 0.000 0.846 111 M CA -0.980 54.307 55.300 -0.022 0.000 0.822 111 M CB 0.200 32.797 32.600 -0.006 0.000 1.553 111 M HN 0.303 nan 8.290 nan 0.000 0.576 112 D N 0.574 120.984 120.400 0.017 0.000 2.358 112 D HA 0.275 4.915 4.640 0.000 0.000 0.244 112 D C 0.984 177.418 176.300 0.223 0.000 1.163 112 D CA 0.471 54.527 54.000 0.094 0.000 0.945 112 D CB 0.592 41.432 40.800 0.065 0.000 1.152 112 D HN 0.797 nan 8.370 nan 0.000 0.451 113 H N -0.436 118.699 119.070 0.108 0.000 2.387 113 H HA -0.116 4.440 4.556 0.000 0.000 0.299 113 H C 1.408 176.792 175.328 0.092 0.000 1.090 113 H CA 1.126 57.242 56.048 0.114 0.000 1.332 113 H CB 0.045 29.894 29.762 0.145 0.000 1.386 113 H HN 0.563 nan 8.280 nan 0.000 0.516 114 E N 1.225 121.380 120.200 -0.076 0.000 2.107 114 E HA -0.160 4.191 4.350 0.000 0.000 0.191 114 E C 1.662 178.235 176.600 -0.045 0.000 0.982 114 E CA 0.925 57.206 56.400 -0.198 0.000 0.809 114 E CB -0.095 29.512 29.700 -0.154 0.000 0.756 114 E HN 0.555 nan 8.360 nan 0.000 0.459 115 E N 1.159 121.366 120.200 0.012 0.000 2.107 115 E HA -0.073 4.277 4.350 0.000 0.000 0.191 115 E C 2.124 178.729 176.600 0.009 0.000 0.982 115 E CA 1.113 57.515 56.400 0.003 0.000 0.809 115 E CB -0.158 29.544 29.700 0.003 0.000 0.756 115 E HN 0.426 nan 8.360 nan 0.000 0.459 116 A N 1.380 124.227 122.820 0.046 0.000 1.969 116 A HA -0.150 4.170 4.320 0.000 0.000 0.218 116 A C 2.168 179.799 177.584 0.078 0.000 1.169 116 A CA 1.113 53.188 52.037 0.063 0.000 0.635 116 A CB -0.335 18.728 19.000 0.106 0.000 0.810 116 A HN 0.081 nan 8.150 nan 0.000 0.445 117 R N -0.329 120.221 120.500 0.082 0.000 2.096 117 R HA -0.096 4.244 4.340 0.000 0.000 0.235 117 R C 2.343 178.655 176.300 0.019 0.000 1.127 117 R CA 1.687 57.872 56.100 0.142 0.000 0.968 117 R CB -0.274 30.087 30.300 0.101 0.000 0.861 117 R HN 0.544 nan 8.270 nan 0.000 0.440 118 R N 0.432 120.901 120.500 -0.052 0.000 2.092 118 R HA -0.051 4.289 4.340 0.000 0.000 0.231 118 R C 1.899 178.063 176.300 -0.227 0.000 1.119 118 R CA 0.944 56.960 56.100 -0.140 0.000 0.970 118 R CB -0.086 30.165 30.300 -0.082 0.000 0.864 118 R HN 0.016 nan 8.270 nan 0.000 0.440 119 K N -0.303 120.009 120.400 -0.146 0.000 2.062 119 K HA 0.024 4.344 4.320 0.000 0.000 0.205 119 K C 0.169 176.666 176.600 -0.172 0.000 1.051 119 K CA 0.998 57.202 56.287 -0.138 0.000 0.941 119 K CB -0.321 32.139 32.500 -0.067 0.000 0.719 119 K HN 0.253 nan 8.250 nan 0.000 0.440 120 H N -2.311 116.748 119.070 -0.019 0.000 3.112 120 H HA -0.099 4.457 4.556 0.000 0.000 0.194 120 H C -0.465 174.836 175.328 -0.045 0.000 1.050 120 H CA 0.207 56.234 56.048 -0.036 0.000 1.583 120 H CB -1.167 28.472 29.762 -0.205 0.000 1.737 120 H HN 0.037 nan 8.280 nan 0.000 0.345 121 V N -0.547 119.427 119.914 0.100 0.000 3.047 121 V HA 0.502 4.622 4.120 0.000 0.000 0.266 121 V C -1.120 175.028 176.094 0.091 0.000 1.900 121 V CA 0.406 62.736 62.300 0.050 0.000 0.937 121 V CB 1.959 33.834 31.823 0.087 0.000 1.366 121 V HN 1.269 nan 8.190 nan 0.000 0.442 122 S N -0.452 115.279 115.700 0.051 0.000 2.660 122 S HA 0.949 5.419 4.470 0.000 0.000 0.264 122 S C -0.346 174.260 174.600 0.009 0.000 1.131 122 S CA 0.565 58.803 58.200 0.064 0.000 0.846 122 S CB 1.239 64.504 63.200 0.109 0.000 1.151 122 S HN 2.456 nan 8.310 nan 0.000 0.486 123 G N 0.744 109.538 108.800 -0.011 0.000 2.441 123 G HA2 0.450 4.410 3.960 0.000 0.000 0.225 123 G HA3 0.450 4.410 3.960 0.000 0.000 0.225 123 G C -2.302 172.525 174.900 -0.121 0.000 1.200 123 G CA -0.597 44.462 45.100 -0.070 0.000 0.947 123 G HN 0.628 nan 8.290 nan 0.000 0.484 124 K N -0.182 120.081 120.400 -0.228 0.000 2.375 124 K HA 0.602 4.922 4.320 0.000 0.000 0.249 124 K C -0.603 175.872 176.600 -0.208 0.000 0.942 124 K CA -0.768 55.320 56.287 -0.332 0.000 0.806 124 K CB 2.787 34.773 32.500 -0.856 0.000 1.227 124 K HN 0.393 nan 8.250 nan 0.000 0.430 125 I N 3.609 124.131 120.570 -0.080 0.000 2.575 125 I HA -0.012 4.158 4.170 0.000 0.000 0.285 125 I C 1.335 177.519 176.117 0.111 0.000 1.085 125 I CA -0.113 61.182 61.300 -0.009 0.000 1.403 125 I CB 0.507 38.440 38.000 -0.112 0.000 1.409 125 I HN 0.491 nan 8.210 nan 0.000 0.557 126 L N 4.443 125.747 121.223 0.136 0.000 2.116 126 L HA 0.348 4.688 4.340 0.000 0.000 0.200 126 L C 1.100 177.990 176.870 0.033 0.000 1.084 126 L CA 0.407 55.389 54.840 0.236 0.000 0.766 126 L CB -0.519 41.693 42.059 0.255 0.000 0.930 126 L HN 0.754 nan 8.230 nan 0.000 0.453 127 G N -1.429 107.361 108.800 -0.016 0.000 2.687 127 G HA2 0.543 4.503 3.960 0.000 0.000 0.291 127 G HA3 0.543 4.503 3.960 0.000 0.000 0.291 127 G C -1.816 172.969 174.900 -0.192 0.000 1.420 127 G CA -0.557 44.427 45.100 -0.194 0.000 0.796 127 G HN -0.110 nan 8.290 nan 0.000 0.485 128 F N 0.366 120.296 119.950 -0.033 0.000 2.427 128 F HA 0.487 5.014 4.527 0.000 0.000 0.346 128 F C 0.391 176.083 175.800 -0.179 0.000 1.120 128 F CA -0.942 56.998 58.000 -0.099 0.000 1.033 128 F CB 2.331 41.273 39.000 -0.096 0.000 1.126 128 F HN 0.072 nan 8.300 nan 0.000 0.462 129 V N 4.823 124.668 119.914 -0.115 0.000 2.432 129 V HA 0.111 4.231 4.120 0.000 0.000 0.275 129 V C -0.007 175.924 176.094 -0.271 0.000 1.043 129 V CA -0.726 61.376 62.300 -0.331 0.000 0.925 129 V CB 0.652 31.990 31.823 -0.809 0.000 0.985 129 V HN 0.620 nan 8.190 nan 0.000 0.466 130 Y N 0.000 120.195 120.300 -0.175 0.000 2.660 130 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 130 Y CA 0.000 58.032 58.100 -0.113 0.000 1.940 130 Y CB 0.000 38.423 38.460 -0.062 0.000 1.050 130 Y HN 0.000 nan 8.280 nan 0.000 0.758