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 3n59_1_N DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRXXXX XYGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.871 176.870 0.001 0.000 1.165 3 L CA 0.000 54.841 54.840 0.001 0.000 0.813 3 L CB 0.000 42.059 42.059 0.000 0.000 0.961 4 I N 2.279 122.850 120.570 0.002 0.000 2.416 4 I HA 0.655 4.825 4.170 0.000 0.000 0.288 4 I C 0.405 176.523 176.117 0.002 0.000 1.051 4 I CA -0.529 60.770 61.300 -0.003 0.000 1.375 4 I CB 1.616 39.612 38.000 -0.006 0.000 1.407 4 I HN 0.445 nan 8.210 nan 0.000 0.516 5 V N 6.227 126.139 119.914 -0.002 0.000 2.495 5 V HA 0.366 4.486 4.120 0.000 0.000 0.298 5 V C -0.300 175.786 176.094 -0.015 0.000 1.031 5 V CA -0.883 61.420 62.300 0.005 0.000 0.871 5 V CB 1.746 33.580 31.823 0.019 0.000 0.988 5 V HN 0.687 nan 8.190 nan 0.000 0.432 6 N N 2.731 121.423 118.700 -0.013 0.000 2.422 6 N HA 0.538 5.278 4.740 0.000 0.000 0.266 6 N C -0.937 174.558 175.510 -0.026 0.000 1.007 6 N CA -0.426 52.598 53.050 -0.043 0.000 0.941 6 N CB 1.972 40.434 38.487 -0.041 0.000 1.115 6 N HN 0.448 nan 8.380 nan 0.000 0.492 7 V N 3.969 123.850 119.914 -0.054 0.000 2.328 7 V HA 0.369 4.489 4.120 0.000 0.000 0.278 7 V C -0.086 175.981 176.094 -0.045 0.000 1.021 7 V CA -0.548 61.745 62.300 -0.012 0.000 0.838 7 V CB 0.361 32.168 31.823 -0.027 0.000 0.999 7 V HN 0.601 nan 8.190 nan 0.000 0.447 8 I N 5.158 125.741 120.570 0.022 0.000 2.355 8 I HA 0.441 4.611 4.170 0.000 0.000 0.288 8 I C -0.225 175.963 176.117 0.118 0.000 0.999 8 I CA -0.333 60.995 61.300 0.047 0.000 1.163 8 I CB 1.364 39.428 38.000 0.107 0.000 1.316 8 I HN 0.494 nan 8.210 nan 0.000 0.454 9 N N 4.763 123.545 118.700 0.137 0.000 2.408 9 N HA 0.409 5.149 4.740 0.000 0.000 0.280 9 N C 0.140 175.735 175.510 0.143 0.000 1.002 9 N CA -0.170 52.976 53.050 0.160 0.000 0.907 9 N CB 2.368 40.980 38.487 0.208 0.000 1.161 9 N HN 0.758 nan 8.380 nan 0.000 0.488 10 G N 1.747 110.608 108.800 0.102 0.000 2.494 10 G HA2 0.329 4.289 3.960 0.000 0.000 0.270 10 G HA3 0.329 4.289 3.960 0.000 0.000 0.270 10 G C -2.527 172.405 174.900 0.054 0.000 1.423 10 G CA -0.984 44.161 45.100 0.075 0.000 1.055 10 G HN 0.281 nan 8.290 nan 0.000 0.536 11 P HA 0.069 nan 4.420 nan 0.000 0.265 11 P C 0.007 177.329 177.300 0.036 0.000 1.187 11 P CA 0.364 63.481 63.100 0.027 0.000 0.766 11 P CB 0.415 32.130 31.700 0.025 0.000 0.820 12 N N 0.300 119.015 118.700 0.025 0.000 2.972 12 N HA -0.169 4.571 4.740 0.000 0.000 0.225 12 N C 0.626 176.159 175.510 0.038 0.000 0.883 12 N CA 0.874 53.944 53.050 0.033 0.000 1.010 12 N CB -1.720 36.797 38.487 0.050 0.000 1.052 12 N HN 0.344 nan 8.380 nan 0.000 0.598 13 L N 0.279 121.524 121.223 0.036 0.000 2.418 13 L HA 0.143 4.483 4.340 0.000 0.000 0.218 13 L C 2.317 179.200 176.870 0.022 0.000 1.125 13 L CA 1.118 55.999 54.840 0.068 0.000 0.835 13 L CB -0.092 42.036 42.059 0.115 0.000 0.953 13 L HN 0.287 nan 8.230 nan 0.000 0.454 14 G N -0.545 108.196 108.800 -0.098 0.000 2.598 14 G HA2 -0.137 3.823 3.960 0.000 0.000 0.215 14 G HA3 -0.137 3.823 3.960 0.000 0.000 0.215 14 G C 1.543 176.427 174.900 -0.027 0.000 1.131 14 G CA -0.028 44.971 45.100 -0.168 0.000 0.785 14 G HN 0.139 nan 8.290 nan 0.000 0.539 15 R N -0.220 120.285 120.500 0.008 0.000 2.317 15 R HA 0.254 4.594 4.340 0.000 0.000 0.208 15 R C 0.644 176.971 176.300 0.045 0.000 0.914 15 R CA -0.402 55.714 56.100 0.026 0.000 1.060 15 R CB -0.408 29.907 30.300 0.025 0.000 1.015 15 R HN 0.316 nan 8.270 nan 0.000 0.498 16 L N 0.200 121.463 121.223 0.068 0.000 2.543 16 L HA -0.093 4.247 4.340 0.000 0.000 0.285 16 L C 1.642 178.546 176.870 0.056 0.000 1.236 16 L CA 1.273 56.157 54.840 0.074 0.000 0.871 16 L CB 0.247 42.366 42.059 0.099 0.000 1.121 16 L HN 0.478 nan 8.230 nan 0.000 0.501 17 G N 2.765 111.592 108.800 0.045 0.000 5.353 17 G HA2 -0.327 3.633 3.960 0.000 0.000 0.283 17 G HA3 -0.327 3.633 3.960 0.000 0.000 0.283 17 G C 0.371 175.289 174.900 0.030 0.000 1.457 17 G CA 0.344 45.464 45.100 0.034 0.000 0.951 17 G HN 0.788 nan 8.290 nan 0.000 0.731 25 G N -0.593 108.225 108.800 0.029 0.000 2.719 25 G HA2 0.436 4.396 3.960 0.000 0.000 0.686 25 G HA3 0.436 4.396 3.960 0.000 0.000 0.686 25 G C 0.652 175.568 174.900 0.028 0.000 1.201 25 G CA 0.649 45.769 45.100 0.033 0.000 0.768 25 G HN 2.709 nan 8.290 nan 0.000 0.629 26 G N -0.440 108.375 108.800 0.025 0.000 2.958 26 G HA2 0.478 4.438 3.960 0.000 0.000 0.225 26 G HA3 0.478 4.438 3.960 0.000 0.000 0.225 26 G C 0.553 175.463 174.900 0.017 0.000 1.036 26 G CA 1.099 46.211 45.100 0.020 0.000 0.880 26 G HN 1.189 nan 8.290 nan 0.000 0.557 27 T N 2.321 116.886 114.554 0.018 0.000 2.780 27 T HA 0.460 4.810 4.350 0.000 0.000 0.294 27 T C 0.722 175.430 174.700 0.013 0.000 0.949 27 T CA -0.130 61.974 62.100 0.008 0.000 1.074 27 T CB 1.454 70.322 68.868 0.000 0.000 0.910 27 T HN 0.288 nan 8.240 nan 0.000 0.501 28 T N -0.099 114.460 114.554 0.009 0.000 2.816 28 T HA 0.153 4.503 4.350 0.000 0.000 0.282 28 T C 1.242 175.955 174.700 0.022 0.000 0.993 28 T CA -0.635 61.483 62.100 0.029 0.000 0.994 28 T CB 0.691 69.577 68.868 0.029 0.000 1.025 28 T HN 0.676 nan 8.240 nan 0.000 0.529 29 H N 0.181 119.232 119.070 -0.032 0.000 2.389 29 H HA -0.080 4.476 4.556 0.000 0.000 0.299 29 H C 1.242 176.531 175.328 -0.065 0.000 1.081 29 H CA 1.913 57.927 56.048 -0.056 0.000 1.345 29 H CB -0.064 29.672 29.762 -0.042 0.000 1.393 29 H HN 0.661 nan 8.280 nan 0.000 0.520 30 D N 0.644 121.068 120.400 0.040 0.000 2.117 30 D HA -0.126 4.514 4.640 0.000 0.000 0.197 30 D C 2.087 178.345 176.300 -0.070 0.000 0.987 30 D CA 1.019 55.014 54.000 -0.008 0.000 0.829 30 D CB -0.176 40.635 40.800 0.019 0.000 0.961 30 D HN 0.572 nan 8.370 nan 0.000 0.460 31 E N -0.154 120.008 120.200 -0.063 0.000 2.150 31 E HA -0.115 4.236 4.350 0.000 0.000 0.193 31 E C 1.995 178.524 176.600 -0.118 0.000 0.985 31 E CA 0.111 56.470 56.400 -0.070 0.000 0.814 31 E CB 0.014 29.689 29.700 -0.041 0.000 0.752 31 E HN 0.108 nan 8.360 nan 0.000 0.466 32 L N 0.500 121.610 121.223 -0.188 0.000 2.056 32 L HA -0.143 4.197 4.340 0.000 0.000 0.207 32 L C 2.113 178.791 176.870 -0.319 0.000 1.078 32 L CA 1.381 56.050 54.840 -0.284 0.000 0.749 32 L CB -0.297 41.507 42.059 -0.425 0.000 0.901 32 L HN -0.059 nan 8.230 nan 0.000 0.433 33 V N 0.283 119.992 119.914 -0.342 0.000 2.343 33 V HA -0.290 3.830 4.120 0.000 0.000 0.247 33 V C 2.832 178.831 176.094 -0.157 0.000 1.051 33 V CA 1.666 63.809 62.300 -0.261 0.000 1.036 33 V CB -1.427 30.273 31.823 -0.204 0.000 0.654 33 V HN 0.621 nan 8.190 nan 0.000 0.451 34 A N -0.423 122.324 122.820 -0.121 0.000 1.902 34 A HA -0.143 4.177 4.320 0.000 0.000 0.217 34 A C 2.221 179.761 177.584 -0.073 0.000 1.181 34 A CA 1.723 53.713 52.037 -0.080 0.000 0.623 34 A CB -0.506 18.458 19.000 -0.059 0.000 0.818 34 A HN 0.497 nan 8.150 nan 0.000 0.443 35 L N -0.655 120.518 121.223 -0.084 0.000 2.056 35 L HA -0.150 4.191 4.340 0.000 0.000 0.207 35 L C 2.465 179.299 176.870 -0.060 0.000 1.078 35 L CA 1.140 55.942 54.840 -0.063 0.000 0.749 35 L CB -0.388 41.634 42.059 -0.061 0.000 0.901 35 L HN 0.383 nan 8.230 nan 0.000 0.433 36 I N -0.483 120.030 120.570 -0.094 0.000 2.202 36 I HA -0.267 3.903 4.170 0.000 0.000 0.242 36 I C 2.384 178.467 176.117 -0.056 0.000 1.091 36 I CA 1.352 62.605 61.300 -0.079 0.000 1.368 36 I CB -0.232 37.687 38.000 -0.135 0.000 1.058 36 I HN 0.272 nan 8.210 nan 0.000 0.410 37 E N 0.277 120.437 120.200 -0.067 0.000 2.150 37 E HA -0.223 4.127 4.350 0.000 0.000 0.193 37 E C 2.275 178.854 176.600 -0.035 0.000 0.985 37 E CA 0.647 57.017 56.400 -0.051 0.000 0.814 37 E CB -0.068 29.598 29.700 -0.056 0.000 0.752 37 E HN 0.319 nan 8.360 nan 0.000 0.466 38 R N 0.940 121.419 120.500 -0.034 0.000 2.092 38 R HA -0.168 4.172 4.340 0.000 0.000 0.231 38 R C 1.997 178.287 176.300 -0.015 0.000 1.119 38 R CA 1.349 57.435 56.100 -0.023 0.000 0.970 38 R CB 0.080 30.366 30.300 -0.023 0.000 0.864 38 R HN -0.001 nan 8.270 nan 0.000 0.440 39 E N 0.040 120.232 120.200 -0.014 0.000 2.152 39 E HA -0.044 4.306 4.350 0.000 0.000 0.192 39 E C 1.608 178.208 176.600 -0.000 0.000 0.983 39 E CA 1.223 57.621 56.400 -0.002 0.000 0.818 39 E CB -0.010 29.694 29.700 0.006 0.000 0.758 39 E HN 0.409 nan 8.360 nan 0.000 0.467 40 A N 0.743 123.559 122.820 -0.006 0.000 1.902 40 A HA -0.067 4.253 4.320 0.000 0.000 0.217 40 A C 2.412 179.992 177.584 -0.006 0.000 1.181 40 A CA 1.867 53.901 52.037 -0.005 0.000 0.623 40 A CB -0.968 18.024 19.000 -0.013 0.000 0.818 40 A HN 0.357 nan 8.150 nan 0.000 0.443 41 A N -0.119 122.694 122.820 -0.010 0.000 1.902 41 A HA -0.189 4.131 4.320 0.000 0.000 0.217 41 A C 1.901 179.480 177.584 -0.007 0.000 1.181 41 A CA 1.669 53.700 52.037 -0.010 0.000 0.623 41 A CB -0.549 18.444 19.000 -0.012 0.000 0.818 41 A HN 0.643 nan 8.150 nan 0.000 0.443 42 E N -0.484 119.713 120.200 -0.005 0.000 2.204 42 E HA -0.062 4.288 4.350 0.000 0.000 0.194 42 E C 1.405 178.004 176.600 -0.002 0.000 0.989 42 E CA 0.800 57.198 56.400 -0.003 0.000 0.824 42 E CB -0.172 29.527 29.700 -0.001 0.000 0.756 42 E HN 0.622 nan 8.360 nan 0.000 0.477 43 L N -0.463 120.760 121.223 -0.000 0.000 2.592 43 L HA 0.185 4.525 4.340 0.000 0.000 0.227 43 L C 1.111 177.979 176.870 -0.003 0.000 1.127 43 L CA 0.146 54.987 54.840 0.001 0.000 0.884 43 L CB 0.246 42.310 42.059 0.008 0.000 1.065 43 L HN 0.183 nan 8.230 nan 0.000 0.457 44 G N 1.049 109.846 108.800 -0.005 0.000 2.225 44 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 44 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 44 G C -0.164 174.733 174.900 -0.005 0.000 1.060 44 G CA 0.103 45.199 45.100 -0.006 0.000 0.833 44 G HN 0.248 nan 8.290 nan 0.000 0.498 45 L N -1.300 119.920 121.223 -0.004 0.000 2.301 45 L HA 0.702 5.042 4.340 0.000 0.000 0.264 45 L C 0.384 177.250 176.870 -0.007 0.000 1.016 45 L CA -1.193 53.645 54.840 -0.003 0.000 0.821 45 L CB 2.101 44.162 42.059 0.004 0.000 1.346 45 L HN 0.063 nan 8.230 nan 0.000 0.429 46 K N 1.561 121.955 120.400 -0.009 0.000 2.367 46 K HA 0.661 4.981 4.320 0.000 0.000 0.263 46 K C -1.003 175.584 176.600 -0.022 0.000 1.000 46 K CA -0.437 55.840 56.287 -0.016 0.000 0.891 46 K CB 1.489 33.979 32.500 -0.016 0.000 1.117 46 K HN 0.717 nan 8.250 nan 0.000 0.443 47 A N 3.794 126.596 122.820 -0.030 0.000 2.289 47 A HA 0.407 4.727 4.320 0.000 0.000 0.298 47 A C -0.602 176.944 177.584 -0.063 0.000 1.208 47 A CA -0.628 51.385 52.037 -0.040 0.000 0.845 47 A CB 0.919 19.895 19.000 -0.040 0.000 1.125 47 A HN 0.472 nan 8.150 nan 0.000 0.517 48 V N 4.514 124.380 119.914 -0.079 0.000 2.311 48 V HA 0.281 4.401 4.120 0.000 0.000 0.275 48 V C -0.217 175.780 176.094 -0.160 0.000 1.022 48 V CA -0.409 61.820 62.300 -0.118 0.000 0.830 48 V CB 0.991 32.738 31.823 -0.127 0.000 1.012 48 V HN 0.606 nan 8.190 nan 0.000 0.452 49 V N 6.231 126.048 119.914 -0.161 0.000 2.370 49 V HA 0.600 4.720 4.120 0.000 0.000 0.279 49 V C 0.145 176.115 176.094 -0.206 0.000 1.029 49 V CA -0.611 61.585 62.300 -0.173 0.000 0.870 49 V CB 1.282 33.004 31.823 -0.168 0.000 0.984 49 V HN 0.829 nan 8.190 nan 0.000 0.451 50 R N 3.042 123.364 120.500 -0.296 0.000 2.673 50 R HA 0.596 4.936 4.340 0.000 0.000 0.281 50 R C -1.225 174.941 176.300 -0.224 0.000 0.991 50 R CA -0.732 55.090 56.100 -0.464 0.000 0.896 50 R CB 2.463 31.976 30.300 -1.312 0.000 1.201 50 R HN 0.641 nan 8.270 nan 0.000 0.457 51 Q N 1.623 121.413 119.800 -0.018 0.000 2.347 51 Q HA 0.534 4.874 4.340 0.000 0.000 0.271 51 Q C -1.678 174.490 176.000 0.279 0.000 1.064 51 Q CA -0.267 55.591 55.803 0.091 0.000 0.800 51 Q CB 2.572 31.131 28.738 -0.298 0.000 1.304 51 Q HN 0.614 nan 8.270 nan 0.000 0.438 52 S N 2.174 118.032 115.700 0.263 0.000 2.537 52 S HA 0.376 4.846 4.470 0.000 0.000 0.270 52 S C -0.845 173.774 174.600 0.033 0.000 1.142 52 S CA -0.449 57.822 58.200 0.118 0.000 0.870 52 S CB 1.132 64.321 63.200 -0.019 0.000 1.112 52 S HN 0.581 nan 8.310 nan 0.000 0.466 53 D N 1.486 121.881 120.400 -0.008 0.000 2.350 53 D HA 0.165 4.805 4.640 0.000 0.000 0.213 53 D C 0.364 176.642 176.300 -0.036 0.000 1.031 53 D CA 0.489 54.481 54.000 -0.015 0.000 0.861 53 D CB 0.497 41.289 40.800 -0.014 0.000 0.926 53 D HN 0.321 nan 8.370 nan 0.000 0.520 54 S N 0.437 116.094 115.700 -0.072 0.000 2.475 54 S HA 0.072 4.542 4.470 0.000 0.000 0.281 54 S C 1.162 175.688 174.600 -0.123 0.000 1.198 54 S CA -0.565 57.574 58.200 -0.101 0.000 1.063 54 S CB 1.583 64.701 63.200 -0.136 0.000 0.972 54 S HN 0.067 nan 8.310 nan 0.000 0.486 55 E N 4.478 124.623 120.200 -0.092 0.000 2.051 55 E HA -0.149 4.201 4.350 0.000 0.000 0.192 55 E C 2.024 178.544 176.600 -0.132 0.000 0.991 55 E CA 1.355 57.701 56.400 -0.090 0.000 0.799 55 E CB -0.305 29.359 29.700 -0.060 0.000 0.748 55 E HN 0.873 nan 8.360 nan 0.000 0.449 56 A N 0.732 123.472 122.820 -0.134 0.000 1.940 56 A HA -0.281 4.039 4.320 0.000 0.000 0.219 56 A C 2.121 179.556 177.584 -0.248 0.000 1.176 56 A CA 1.941 53.889 52.037 -0.148 0.000 0.631 56 A CB -0.662 18.270 19.000 -0.113 0.000 0.814 56 A HN 0.324 nan 8.150 nan 0.000 0.446 57 Q N -0.039 119.551 119.800 -0.349 0.000 2.119 57 Q HA -0.020 4.320 4.340 0.000 0.000 0.201 57 Q C 1.814 177.322 176.000 -0.821 0.000 0.972 57 Q CA 1.519 56.929 55.803 -0.656 0.000 0.847 57 Q CB -0.479 27.811 28.738 -0.747 0.000 0.903 57 Q HN 0.676 nan 8.270 nan 0.000 0.433 58 L N -0.439 120.518 121.223 -0.442 0.000 2.056 58 L HA -0.149 4.191 4.340 0.000 0.000 0.207 58 L C 2.304 179.080 176.870 -0.157 0.000 1.078 58 L CA 0.910 55.658 54.840 -0.153 0.000 0.749 58 L CB -0.598 41.442 42.059 -0.031 0.000 0.901 58 L HN 0.253 nan 8.230 nan 0.000 0.433 59 L N -0.109 120.966 121.223 -0.247 0.000 2.042 59 L HA -0.257 4.083 4.340 0.000 0.000 0.210 59 L C 2.314 178.790 176.870 -0.657 0.000 1.076 59 L CA 1.548 56.144 54.840 -0.406 0.000 0.749 59 L CB -0.640 41.248 42.059 -0.284 0.000 0.893 59 L HN 0.311 nan 8.230 nan 0.000 0.432 60 D N -0.515 119.663 120.400 -0.370 0.000 2.097 60 D HA -0.234 4.406 4.640 0.000 0.000 0.195 60 D C 2.015 178.296 176.300 -0.031 0.000 0.989 60 D CA 1.351 55.245 54.000 -0.176 0.000 0.827 60 D CB -0.069 40.606 40.800 -0.209 0.000 0.966 60 D HN 0.196 nan 8.370 nan 0.000 0.456 61 W N 0.562 121.812 121.300 -0.082 0.000 2.363 61 W HA -0.018 4.642 4.660 -0.000 0.000 0.296 61 W C 2.346 178.835 176.519 -0.051 0.000 1.212 61 W CA 0.316 57.634 57.345 -0.045 0.000 1.260 61 W CB -0.975 28.463 29.460 -0.036 0.000 1.131 61 W HN 0.162 nan 8.180 nan 0.000 0.530 62 I N -1.057 119.573 120.570 0.100 0.000 2.353 62 I HA -0.285 3.885 4.170 0.000 0.000 0.248 62 I C 2.214 178.370 176.117 0.064 0.000 1.119 62 I CA 1.361 62.681 61.300 0.032 0.000 1.417 62 I CB -0.652 37.322 38.000 -0.044 0.000 1.078 62 I HN -0.006 nan 8.210 nan 0.000 0.421 63 H N 0.176 119.291 119.070 0.075 0.000 2.352 63 H HA -0.202 4.354 4.556 0.000 0.000 0.299 63 H C 2.276 177.641 175.328 0.061 0.000 1.097 63 H CA 1.263 57.342 56.048 0.052 0.000 1.311 63 H CB -0.029 29.752 29.762 0.033 0.000 1.377 63 H HN 0.398 nan 8.280 nan 0.000 0.504 64 Q N 0.243 120.166 119.800 0.204 0.000 2.119 64 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 64 Q C 2.635 178.701 176.000 0.109 0.000 0.972 64 Q CA 0.973 56.864 55.803 0.147 0.000 0.847 64 Q CB 0.005 28.840 28.738 0.161 0.000 0.903 64 Q HN 0.486 nan 8.270 nan 0.000 0.433 65 A N 0.973 123.857 122.820 0.106 0.000 1.969 65 A HA -0.074 4.246 4.320 0.000 0.000 0.218 65 A C 2.257 179.884 177.584 0.070 0.000 1.169 65 A CA 1.420 53.502 52.037 0.074 0.000 0.635 65 A CB -0.645 18.395 19.000 0.066 0.000 0.810 65 A HN 0.386 nan 8.150 nan 0.000 0.445 66 A N 0.199 123.072 122.820 0.087 0.000 1.877 66 A HA -0.171 4.149 4.320 0.000 0.000 0.216 66 A C 1.765 179.387 177.584 0.063 0.000 1.186 66 A CA 1.830 53.914 52.037 0.078 0.000 0.620 66 A CB -0.545 18.515 19.000 0.100 0.000 0.822 66 A HN 0.434 nan 8.150 nan 0.000 0.443 67 D N -0.049 120.393 120.400 0.069 0.000 2.178 67 D HA 0.011 4.651 4.640 0.000 0.000 0.202 67 D C 1.909 178.235 176.300 0.043 0.000 0.974 67 D CA 1.427 55.458 54.000 0.051 0.000 0.841 67 D CB -0.259 40.573 40.800 0.052 0.000 0.953 67 D HN 0.437 nan 8.370 nan 0.000 0.478 68 A N 0.148 122.996 122.820 0.047 0.000 2.218 68 A HA 0.457 4.777 4.320 0.000 0.000 0.209 68 A C 1.258 178.862 177.584 0.033 0.000 1.168 68 A CA 0.885 52.944 52.037 0.037 0.000 0.804 68 A CB -0.111 18.911 19.000 0.037 0.000 0.834 68 A HN 0.190 nan 8.150 nan 0.000 0.482 69 A N -0.119 122.723 122.820 0.038 0.000 2.687 69 A HA -0.185 4.135 4.320 0.000 0.000 0.299 69 A C -0.064 177.540 177.584 0.034 0.000 1.497 69 A CA 1.274 53.332 52.037 0.035 0.000 0.751 69 A CB -2.216 16.802 19.000 0.030 0.000 1.048 69 A HN 0.659 nan 8.150 nan 0.000 0.464 70 E N -0.123 120.099 120.200 0.036 0.000 2.179 70 E HA 0.489 4.839 4.350 0.000 0.000 0.275 70 E C -2.590 174.032 176.600 0.036 0.000 0.945 70 E CA -2.385 54.034 56.400 0.032 0.000 0.792 70 E CB 1.101 30.815 29.700 0.024 0.000 1.125 70 E HN 0.309 nan 8.360 nan 0.000 0.397 71 P HA -0.013 nan 4.420 nan 0.000 0.268 71 P C -1.007 176.317 177.300 0.039 0.000 1.205 71 P CA -0.009 63.120 63.100 0.048 0.000 0.771 71 P CB 0.547 32.283 31.700 0.060 0.000 0.858 72 V N 5.164 125.102 119.914 0.039 0.000 2.448 72 V HA 0.367 4.487 4.120 0.000 0.000 0.295 72 V C 0.264 176.375 176.094 0.029 0.000 1.025 72 V CA -0.480 61.839 62.300 0.032 0.000 0.859 72 V CB 1.554 33.397 31.823 0.033 0.000 0.988 72 V HN 0.382 nan 8.190 nan 0.000 0.431 73 I N 5.885 126.477 120.570 0.036 0.000 2.307 73 I HA 0.402 4.572 4.170 0.000 0.000 0.289 73 I C -0.756 175.389 176.117 0.046 0.000 1.021 73 I CA -0.438 60.884 61.300 0.037 0.000 1.224 73 I CB 1.442 39.491 38.000 0.081 0.000 1.376 73 I HN 0.391 nan 8.210 nan 0.000 0.470 74 L N 7.876 129.100 121.223 0.001 0.000 2.319 74 L HA 0.501 4.841 4.340 0.000 0.000 0.281 74 L C -0.647 176.183 176.870 -0.068 0.000 1.005 74 L CA -0.111 54.729 54.840 0.001 0.000 0.828 74 L CB 1.263 43.319 42.059 -0.004 0.000 1.227 74 L HN 0.433 nan 8.230 nan 0.000 0.415 75 N N 3.886 122.576 118.700 -0.018 0.000 2.621 75 N HA 0.400 5.140 4.740 0.000 0.000 0.237 75 N C 0.327 175.803 175.510 -0.057 0.000 0.997 75 N CA 0.223 53.206 53.050 -0.111 0.000 0.918 75 N CB 1.789 40.276 38.487 -0.000 0.000 1.122 75 N HN 0.761 nan 8.380 nan 0.000 0.510 76 A N 2.324 125.076 122.820 -0.114 0.000 2.238 76 A HA 0.368 4.688 4.320 0.000 0.000 0.208 76 A C 1.405 178.970 177.584 -0.032 0.000 1.177 76 A CA 0.727 52.735 52.037 -0.049 0.000 0.804 76 A CB -0.797 18.171 19.000 -0.054 0.000 0.823 76 A HN 0.896 nan 8.150 nan 0.000 0.482 77 G N -0.650 108.122 108.800 -0.046 0.000 2.591 77 G HA2 -0.225 3.735 3.960 0.000 0.000 0.298 77 G HA3 -0.225 3.735 3.960 0.000 0.000 0.298 77 G C 1.368 176.294 174.900 0.044 0.000 1.195 77 G CA 0.433 45.548 45.100 0.025 0.000 0.989 77 G HN 1.277 nan 8.290 nan 0.000 0.551 78 G N -0.212 108.642 108.800 0.090 0.000 2.443 78 G HA2 0.159 4.119 3.960 0.000 0.000 0.219 78 G HA3 0.159 4.119 3.960 0.000 0.000 0.219 78 G C 1.902 176.856 174.900 0.091 0.000 1.131 78 G CA 1.288 46.480 45.100 0.153 0.000 0.775 78 G HN 0.761 nan 8.290 nan 0.000 0.547 79 L N 0.651 121.892 121.223 0.031 0.000 2.275 79 L HA -0.070 4.270 4.340 0.000 0.000 0.215 79 L C 3.025 179.897 176.870 0.004 0.000 1.119 79 L CA 1.051 55.907 54.840 0.028 0.000 0.790 79 L CB -0.852 41.215 42.059 0.012 0.000 0.919 79 L HN 0.128 nan 8.230 nan 0.000 0.443 80 T N -1.143 113.337 114.554 -0.124 0.000 2.649 80 T HA -0.238 4.112 4.350 0.000 0.000 0.268 80 T C 1.560 176.171 174.700 -0.149 0.000 1.036 80 T CA 1.693 63.664 62.100 -0.214 0.000 1.157 80 T CB -0.353 68.285 68.868 -0.384 0.000 0.861 80 T HN 0.479 nan 8.240 nan 0.000 0.445 81 H N -0.078 119.118 119.070 0.209 0.000 2.553 81 H HA 0.228 4.784 4.556 0.000 0.000 0.265 81 H C 2.286 177.839 175.328 0.377 0.000 0.964 81 H CA 1.437 57.628 56.048 0.237 0.000 1.156 81 H CB 0.011 29.918 29.762 0.242 0.000 1.411 81 H HN 0.583 nan 8.280 nan 0.000 0.558 82 T N -3.235 111.570 114.554 0.419 0.000 2.989 82 T HA 0.085 4.435 4.350 0.000 0.000 0.250 82 T C 1.063 175.866 174.700 0.172 0.000 0.981 82 T CA -0.161 62.140 62.100 0.336 0.000 0.980 82 T CB -0.010 68.964 68.868 0.177 0.000 1.133 82 T HN 0.044 nan 8.240 nan 0.000 0.489 83 S N 1.348 117.108 115.700 0.099 0.000 2.411 83 S HA 0.453 4.923 4.470 0.000 0.000 0.294 83 S C 1.107 175.578 174.600 -0.215 0.000 1.115 83 S CA -0.622 57.545 58.200 -0.054 0.000 1.071 83 S CB 0.666 63.856 63.200 -0.017 0.000 0.967 83 S HN 0.252 nan 8.310 nan 0.000 0.488 84 V N 5.878 125.578 119.914 -0.356 0.000 2.488 84 V HA -0.052 4.068 4.120 0.000 0.000 0.246 84 V C 2.665 178.661 176.094 -0.163 0.000 1.046 84 V CA 1.893 63.964 62.300 -0.382 0.000 1.053 84 V CB -1.134 30.463 31.823 -0.377 0.000 0.679 84 V HN 0.930 nan 8.190 nan 0.000 0.458 85 A N -0.055 122.698 122.820 -0.111 0.000 1.940 85 A HA -0.228 4.092 4.320 0.000 0.000 0.219 85 A C 2.166 179.728 177.584 -0.038 0.000 1.176 85 A CA 2.136 54.140 52.037 -0.055 0.000 0.631 85 A CB -0.536 18.438 19.000 -0.043 0.000 0.814 85 A HN 0.444 nan 8.150 nan 0.000 0.446 86 L N -0.361 120.834 121.223 -0.046 0.000 2.056 86 L HA -0.076 4.264 4.340 0.000 0.000 0.207 86 L C 2.513 179.376 176.870 -0.012 0.000 1.078 86 L CA 2.132 56.954 54.840 -0.031 0.000 0.749 86 L CB -0.517 41.529 42.059 -0.022 0.000 0.901 86 L HN 0.489 nan 8.230 nan 0.000 0.433 87 R N -0.504 119.989 120.500 -0.012 0.000 2.083 87 R HA -0.188 4.152 4.340 0.000 0.000 0.237 87 R C 1.818 178.127 176.300 0.016 0.000 1.137 87 R CA 2.031 58.139 56.100 0.014 0.000 0.951 87 R CB -0.415 29.900 30.300 0.025 0.000 0.851 87 R HN 0.390 nan 8.270 nan 0.000 0.434 88 D N 0.338 120.740 120.400 0.003 0.000 2.117 88 D HA -0.131 4.509 4.640 0.000 0.000 0.197 88 D C 1.762 178.091 176.300 0.048 0.000 0.987 88 D CA 1.504 55.517 54.000 0.020 0.000 0.829 88 D CB -0.287 40.519 40.800 0.011 0.000 0.961 88 D HN 0.411 nan 8.370 nan 0.000 0.460 89 A N 0.404 123.256 122.820 0.053 0.000 1.877 89 A HA -0.188 4.132 4.320 0.000 0.000 0.216 89 A C 2.480 180.103 177.584 0.065 0.000 1.186 89 A CA 1.319 53.406 52.037 0.084 0.000 0.620 89 A CB -0.918 18.075 19.000 -0.011 0.000 0.822 89 A HN 0.361 nan 8.150 nan 0.000 0.443 90 C N -0.851 118.470 119.300 0.035 0.000 2.432 90 C HA 0.175 4.635 4.460 0.000 0.000 0.282 90 C C 3.145 178.159 174.990 0.040 0.000 1.388 90 C CA 0.377 59.416 59.018 0.034 0.000 1.777 90 C CB -1.395 26.359 27.740 0.024 0.000 1.882 90 C HN 0.687 nan 8.230 nan 0.000 0.520 91 A N 0.448 123.294 122.820 0.042 0.000 2.015 91 A HA -0.151 4.169 4.320 0.000 0.000 0.219 91 A C 2.039 179.648 177.584 0.043 0.000 1.163 91 A CA 1.185 53.246 52.037 0.040 0.000 0.646 91 A CB -0.438 18.584 19.000 0.036 0.000 0.806 91 A HN 0.694 nan 8.150 nan 0.000 0.448 92 E N -0.368 119.865 120.200 0.055 0.000 2.347 92 E HA 0.015 4.365 4.350 0.000 0.000 0.196 92 E C -0.293 176.339 176.600 0.054 0.000 1.008 92 E CA -0.145 56.289 56.400 0.057 0.000 0.852 92 E CB -0.169 29.578 29.700 0.079 0.000 0.783 92 E HN 0.579 nan 8.360 nan 0.000 0.505 93 L N 1.821 123.077 121.223 0.054 0.000 2.477 93 L HA -0.017 4.323 4.340 0.000 0.000 0.272 93 L C 1.574 178.469 176.870 0.042 0.000 1.157 93 L CA -0.271 54.599 54.840 0.049 0.000 0.889 93 L CB 0.785 42.872 42.059 0.046 0.000 1.158 93 L HN 0.073 nan 8.230 nan 0.000 0.473 94 S N 1.550 117.275 115.700 0.041 0.000 2.458 94 S HA 0.147 4.617 4.470 0.000 0.000 0.223 94 S C 0.876 175.501 174.600 0.040 0.000 1.019 94 S CA 0.070 58.292 58.200 0.037 0.000 0.937 94 S CB 0.228 63.448 63.200 0.034 0.000 0.788 94 S HN 0.636 nan 8.310 nan 0.000 0.511 95 A N 2.687 125.533 122.820 0.043 0.000 2.286 95 A HA 0.682 5.002 4.320 0.000 0.000 0.286 95 A C -2.597 175.019 177.584 0.054 0.000 1.097 95 A CA -1.833 50.233 52.037 0.049 0.000 0.821 95 A CB -0.460 18.568 19.000 0.047 0.000 1.076 95 A HN 0.248 nan 8.150 nan 0.000 0.490 96 P HA 0.214 nan 4.420 nan 0.000 0.265 96 P C -0.915 176.415 177.300 0.050 0.000 1.187 96 P CA 0.196 63.341 63.100 0.076 0.000 0.766 96 P CB 0.275 32.063 31.700 0.147 0.000 0.820 97 L N 4.671 125.906 121.223 0.021 0.000 2.349 97 L HA 0.524 4.864 4.340 0.000 0.000 0.278 97 L C -1.150 175.698 176.870 -0.037 0.000 0.996 97 L CA -0.233 54.608 54.840 0.002 0.000 0.825 97 L CB 0.815 42.878 42.059 0.006 0.000 1.243 97 L HN 0.210 nan 8.230 nan 0.000 0.412 98 I N 4.443 124.986 120.570 -0.045 0.000 2.355 98 I HA 0.367 4.537 4.170 0.000 0.000 0.288 98 I C -0.058 176.006 176.117 -0.087 0.000 0.999 98 I CA -0.479 60.765 61.300 -0.094 0.000 1.163 98 I CB 1.636 39.566 38.000 -0.117 0.000 1.316 98 I HN 0.622 nan 8.210 nan 0.000 0.454 99 E N 5.919 126.066 120.200 -0.088 0.000 2.289 99 E HA 0.406 4.756 4.350 0.000 0.000 0.278 99 E C -1.344 175.179 176.600 -0.128 0.000 1.032 99 E CA -0.374 55.971 56.400 -0.091 0.000 0.854 99 E CB 1.276 30.958 29.700 -0.031 0.000 1.046 99 E HN 0.351 nan 8.360 nan 0.000 0.409 100 V N 5.681 125.450 119.914 -0.241 0.000 2.540 100 V HA 0.295 4.416 4.120 0.000 0.000 0.302 100 V C -0.615 175.221 176.094 -0.431 0.000 1.035 100 V CA -0.747 61.357 62.300 -0.327 0.000 0.873 100 V CB 1.763 33.243 31.823 -0.572 0.000 0.992 100 V HN 0.695 nan 8.190 nan 0.000 0.428 101 H N 4.465 123.431 119.070 -0.173 0.000 2.589 101 H HA 0.483 5.039 4.556 0.000 0.000 0.351 101 H C 0.620 175.890 175.328 -0.097 0.000 1.074 101 H CA -0.483 55.502 56.048 -0.106 0.000 1.203 101 H CB 2.717 32.438 29.762 -0.068 0.000 1.558 101 H HN 0.498 nan 8.280 nan 0.000 0.522 102 I N 1.267 121.867 120.570 0.050 0.000 2.163 102 I HA -0.186 3.984 4.170 0.000 0.000 0.240 102 I C 1.392 177.543 176.117 0.057 0.000 1.081 102 I CA 0.979 62.311 61.300 0.054 0.000 1.353 102 I CB 0.023 38.085 38.000 0.103 0.000 1.054 102 I HN 0.423 nan 8.210 nan 0.000 0.407 103 S N 0.823 116.565 115.700 0.069 0.000 2.669 103 S HA 0.166 4.636 4.470 0.000 0.000 0.270 103 S C 0.082 174.691 174.600 0.015 0.000 1.225 103 S CA -0.744 57.479 58.200 0.038 0.000 0.991 103 S CB 1.144 64.362 63.200 0.030 0.000 0.987 103 S HN 0.204 nan 8.310 nan 0.000 0.552 104 N N 1.253 119.949 118.700 -0.008 0.000 2.415 104 N HA 0.088 4.828 4.740 0.000 0.000 0.250 104 N C 1.192 176.640 175.510 -0.104 0.000 1.127 104 N CA -0.306 52.727 53.050 -0.028 0.000 0.945 104 N CB 0.631 39.123 38.487 0.007 0.000 1.196 104 N HN 0.657 nan 8.380 nan 0.000 0.499 105 V N 1.763 121.532 119.914 -0.242 0.000 2.867 105 V HA -0.116 4.004 4.120 0.000 0.000 0.260 105 V C 1.380 177.220 176.094 -0.423 0.000 1.099 105 V CA 1.283 63.354 62.300 -0.382 0.000 1.122 105 V CB -0.771 30.718 31.823 -0.558 0.000 0.708 105 V HN 0.619 nan 8.190 nan 0.000 0.490 106 H N 0.748 119.742 119.070 -0.127 0.000 2.548 106 H HA 0.442 4.998 4.556 0.000 0.000 0.265 106 H C 2.071 177.340 175.328 -0.098 0.000 0.969 106 H CA 1.023 57.004 56.048 -0.112 0.000 1.155 106 H CB 0.368 30.076 29.762 -0.089 0.000 1.394 106 H HN 0.608 nan 8.280 nan 0.000 0.570 107 A N 0.859 123.672 122.820 -0.011 0.000 2.345 107 A HA 0.179 4.499 4.320 0.000 0.000 0.225 107 A C 1.275 178.817 177.584 -0.069 0.000 1.243 107 A CA -0.200 51.820 52.037 -0.028 0.000 0.875 107 A CB 0.192 19.183 19.000 -0.016 0.000 0.929 107 A HN 0.171 nan 8.150 nan 0.000 0.502 108 R N -0.470 119.957 120.500 -0.122 0.000 3.412 108 R HA 0.476 4.816 4.340 0.000 0.000 0.216 108 R C -0.707 175.450 176.300 -0.238 0.000 1.677 108 R CA -0.957 55.042 56.100 -0.168 0.000 0.931 108 R CB 0.004 30.188 30.300 -0.192 0.000 2.019 108 R HN 0.196 nan 8.270 nan 0.000 0.537 109 E N 1.647 121.620 120.200 -0.377 0.000 2.418 109 E HA -0.060 4.290 4.350 0.000 0.000 0.261 109 E C 0.672 176.959 176.600 -0.521 0.000 1.070 109 E CA 0.130 56.227 56.400 -0.506 0.000 0.931 109 E CB 0.432 29.589 29.700 -0.906 0.000 0.954 109 E HN 0.335 nan 8.360 nan 0.000 0.439 110 E N 1.293 121.299 120.200 -0.324 0.000 2.153 110 E HA -0.156 4.194 4.350 0.000 0.000 0.194 110 E C 1.680 178.176 176.600 -0.174 0.000 0.988 110 E CA 0.850 57.141 56.400 -0.181 0.000 0.811 110 E CB -0.184 29.481 29.700 -0.059 0.000 0.746 110 E HN 0.627 nan 8.360 nan 0.000 0.466 111 F N -0.068 119.811 119.950 -0.119 0.000 2.604 111 F HA 0.096 4.623 4.527 0.000 0.000 0.298 111 F C 1.761 177.367 175.800 -0.323 0.000 1.131 111 F CA 0.418 58.327 58.000 -0.150 0.000 1.457 111 F CB -0.377 38.553 39.000 -0.117 0.000 1.095 111 F HN -0.182 nan 8.300 nan 0.000 0.574 112 R N 0.494 120.595 120.500 -0.664 0.000 2.297 112 R HA 0.182 4.522 4.340 0.000 0.000 0.197 112 R C 1.680 177.741 176.300 -0.398 0.000 0.943 112 R CA 0.133 55.750 56.100 -0.805 0.000 1.038 112 R CB -0.124 29.752 30.300 -0.706 0.000 0.957 112 R HN 0.336 nan 8.270 nan 0.000 0.484 113 R N -0.156 120.198 120.500 -0.244 0.000 2.299 113 R HA 0.030 4.371 4.340 0.000 0.000 0.197 113 R C 0.549 176.875 176.300 0.044 0.000 0.971 113 R CA 0.318 56.352 56.100 -0.111 0.000 1.030 113 R CB 0.070 30.391 30.300 0.034 0.000 0.932 113 R HN 0.195 nan 8.270 nan 0.000 0.477 114 H N 0.345 119.399 119.070 -0.026 0.000 2.467 114 H HA 0.299 4.855 4.556 0.000 0.000 0.326 114 H C -1.293 174.069 175.328 0.056 0.000 1.094 114 H CA -0.080 55.959 56.048 -0.016 0.000 1.253 114 H CB 1.785 31.501 29.762 -0.077 0.000 1.439 114 H HN -0.122 nan 8.280 nan 0.000 0.479 115 S N 4.259 119.555 115.700 -0.673 0.000 2.557 115 S HA 0.220 4.690 4.470 0.000 0.000 0.291 115 S C -0.185 174.039 174.600 -0.625 0.000 1.116 115 S CA -0.614 57.315 58.200 -0.451 0.000 0.992 115 S CB 0.679 63.787 63.200 -0.154 0.000 1.028 115 S HN 0.591 nan 8.310 nan 0.000 0.484 116 Y N 3.562 123.705 120.300 -0.263 0.000 2.457 116 Y HA 0.188 4.738 4.550 0.000 0.000 0.292 116 Y C 1.706 177.567 175.900 -0.065 0.000 1.125 116 Y CA 0.856 58.894 58.100 -0.102 0.000 1.254 116 Y CB -0.065 38.407 38.460 0.021 0.000 1.012 116 Y HN 0.596 nan 8.280 nan 0.000 0.555 117 L N -1.981 119.284 121.223 0.069 0.000 2.209 117 L HA -0.106 4.234 4.340 0.000 0.000 0.207 117 L C 2.360 179.236 176.870 0.010 0.000 1.094 117 L CA 0.653 55.517 54.840 0.040 0.000 0.790 117 L CB -0.583 41.488 42.059 0.020 0.000 0.932 117 L HN -0.020 nan 8.230 nan 0.000 0.447 118 S N 0.511 116.200 115.700 -0.017 0.000 2.365 118 S HA -0.138 4.332 4.470 0.000 0.000 0.225 118 S C -0.313 174.278 174.600 -0.014 0.000 1.039 118 S CA 1.835 60.023 58.200 -0.021 0.000 1.033 118 S CB -1.166 62.011 63.200 -0.038 0.000 0.887 118 S HN 0.303 nan 8.310 nan 0.000 0.447 119 P HA -0.042 nan 4.420 nan 0.000 0.218 119 P C 1.216 178.525 177.300 0.015 0.000 1.148 119 P CA 0.893 63.999 63.100 0.010 0.000 0.822 119 P CB -0.204 31.515 31.700 0.030 0.000 0.784 120 I N -5.085 115.498 120.570 0.021 0.000 3.860 120 I HA 0.328 4.498 4.170 0.000 0.000 0.319 120 I C 0.941 177.064 176.117 0.010 0.000 1.279 120 I CA -0.639 60.674 61.300 0.021 0.000 1.220 120 I CB -1.007 37.013 38.000 0.033 0.000 1.027 120 I HN -0.255 nan 8.210 nan 0.000 0.428 121 A N 0.873 123.692 122.820 -0.002 0.000 2.332 121 A HA 0.481 4.801 4.320 0.000 0.000 0.258 121 A C 1.402 178.967 177.584 -0.032 0.000 1.087 121 A CA 0.239 52.265 52.037 -0.018 0.000 0.802 121 A CB 0.061 19.043 19.000 -0.029 0.000 1.042 121 A HN 0.302 nan 8.150 nan 0.000 0.489 122 T N 0.683 115.208 114.554 -0.048 0.000 2.668 122 T HA 0.239 4.589 4.350 0.000 0.000 0.262 122 T C 1.024 175.649 174.700 -0.125 0.000 1.045 122 T CA 1.643 63.700 62.100 -0.072 0.000 1.152 122 T CB -0.252 68.570 68.868 -0.077 0.000 0.864 122 T HN 1.136 nan 8.240 nan 0.000 0.419 123 G N -0.460 108.236 108.800 -0.174 0.000 2.725 123 G HA2 0.575 4.535 3.960 0.000 0.000 0.288 123 G HA3 0.575 4.535 3.960 0.000 0.000 0.288 123 G C -1.990 172.827 174.900 -0.139 0.000 1.399 123 G CA -0.557 44.430 45.100 -0.189 0.000 0.859 123 G HN 0.178 nan 8.290 nan 0.000 0.479 124 V N 0.464 120.313 119.914 -0.108 0.000 2.686 124 V HA 0.516 4.636 4.120 0.000 0.000 0.306 124 V C -0.618 175.442 176.094 -0.056 0.000 1.065 124 V CA -0.497 61.769 62.300 -0.058 0.000 0.894 124 V CB 1.611 33.431 31.823 -0.005 0.000 1.004 124 V HN 0.638 nan 8.190 nan 0.000 0.424 125 I N 4.510 125.046 120.570 -0.056 0.000 2.406 125 I HA 0.672 4.842 4.170 0.000 0.000 0.290 125 I C -0.812 175.299 176.117 -0.010 0.000 0.999 125 I CA -0.784 60.485 61.300 -0.052 0.000 1.124 125 I CB 2.053 39.997 38.000 -0.093 0.000 1.289 125 I HN 0.292 nan 8.210 nan 0.000 0.441 126 V N 4.472 124.394 119.914 0.013 0.000 2.760 126 V HA 0.616 4.736 4.120 0.000 0.000 0.309 126 V C 0.694 176.802 176.094 0.024 0.000 1.077 126 V CA -0.020 62.305 62.300 0.041 0.000 0.910 126 V CB 1.688 33.535 31.823 0.041 0.000 1.008 126 V HN 1.007 nan 8.190 nan 0.000 0.424 127 G N 3.698 112.513 108.800 0.025 0.000 2.184 127 G HA2 -0.225 3.735 3.960 0.000 0.000 0.264 127 G HA3 -0.225 3.735 3.960 0.000 0.000 0.264 127 G C 0.416 175.325 174.900 0.014 0.000 0.975 127 G CA 0.501 45.613 45.100 0.020 0.000 0.642 127 G HN 0.682 nan 8.290 nan 0.000 0.536 128 L N 0.773 122.000 121.223 0.006 0.000 2.653 128 L HA 0.438 4.778 4.340 0.000 0.000 0.232 128 L C 1.945 178.825 176.870 0.017 0.000 1.169 128 L CA 0.284 55.128 54.840 0.007 0.000 0.951 128 L CB -0.658 41.400 42.059 -0.001 0.000 1.181 128 L HN 0.873 nan 8.230 nan 0.000 0.460 129 G N 1.115 109.930 108.800 0.025 0.000 2.566 129 G HA2 -0.389 3.571 3.960 0.000 0.000 0.280 129 G HA3 -0.389 3.571 3.960 0.000 0.000 0.280 129 G C 0.518 175.463 174.900 0.074 0.000 1.225 129 G CA 0.333 45.461 45.100 0.046 0.000 0.966 129 G HN 0.134 nan 8.290 nan 0.000 0.560 130 I N 1.145 121.778 120.570 0.105 0.000 2.676 130 I HA 0.022 4.192 4.170 0.000 0.000 0.259 130 I C 2.683 178.917 176.117 0.194 0.000 1.194 130 I CA 2.191 63.600 61.300 0.183 0.000 1.473 130 I CB -0.081 37.983 38.000 0.107 0.000 1.096 130 I HN 0.595 nan 8.210 nan 0.000 0.443 131 Q N -0.256 119.604 119.800 0.100 0.000 2.436 131 Q HA -0.089 4.251 4.340 0.000 0.000 0.209 131 Q C 2.157 178.191 176.000 0.057 0.000 0.965 131 Q CA 0.917 56.766 55.803 0.076 0.000 0.910 131 Q CB -0.172 28.593 28.738 0.045 0.000 0.980 131 Q HN 0.607 nan 8.270 nan 0.000 0.491 132 G N -0.159 108.647 108.800 0.010 0.000 2.442 132 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 132 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 132 G C 0.816 175.651 174.900 -0.109 0.000 1.141 132 G CA 0.802 45.848 45.100 -0.090 0.000 0.763 132 G HN 0.397 nan 8.290 nan 0.000 0.554 133 Y N 0.632 120.926 120.300 -0.011 0.000 2.145 133 Y HA -0.030 4.520 4.550 0.000 0.000 0.286 133 Y C 2.835 178.731 175.900 -0.006 0.000 1.145 133 Y CA 1.055 59.145 58.100 -0.017 0.000 1.148 133 Y CB -0.324 38.117 38.460 -0.032 0.000 0.981 133 Y HN 0.071 nan 8.280 nan 0.000 0.507 134 L N -0.736 120.586 121.223 0.164 0.000 2.093 134 L HA -0.196 4.144 4.340 0.000 0.000 0.208 134 L C 2.146 179.060 176.870 0.074 0.000 1.085 134 L CA 1.035 55.931 54.840 0.094 0.000 0.755 134 L CB -0.722 41.379 42.059 0.069 0.000 0.904 134 L HN 0.271 nan 8.230 nan 0.000 0.435 135 L N -0.055 121.204 121.223 0.061 0.000 2.093 135 L HA -0.118 4.222 4.340 0.000 0.000 0.208 135 L C 2.900 179.813 176.870 0.071 0.000 1.085 135 L CA 0.931 55.804 54.840 0.055 0.000 0.755 135 L CB -0.652 41.426 42.059 0.031 0.000 0.904 135 L HN 0.230 nan 8.230 nan 0.000 0.435 136 A N 0.063 122.911 122.820 0.047 0.000 1.930 136 A HA -0.132 4.188 4.320 0.000 0.000 0.217 136 A C 2.250 179.906 177.584 0.119 0.000 1.175 136 A CA 1.197 53.264 52.037 0.051 0.000 0.627 136 A CB -0.559 18.436 19.000 -0.010 0.000 0.815 136 A HN 0.336 nan 8.150 nan 0.000 0.443 137 L N -1.220 120.065 121.223 0.104 0.000 2.046 137 L HA -0.158 4.182 4.340 0.000 0.000 0.208 137 L C 2.788 179.719 176.870 0.102 0.000 1.077 137 L CA 1.689 56.586 54.840 0.096 0.000 0.747 137 L CB -0.357 41.745 42.059 0.071 0.000 0.896 137 L HN 0.419 nan 8.230 nan 0.000 0.432 138 R N -1.028 119.535 120.500 0.104 0.000 2.115 138 R HA -0.227 4.113 4.340 0.000 0.000 0.230 138 R C 2.411 178.789 176.300 0.131 0.000 1.111 138 R CA 1.374 57.530 56.100 0.094 0.000 0.976 138 R CB -0.330 30.019 30.300 0.081 0.000 0.870 138 R HN 0.296 nan 8.270 nan 0.000 0.445 139 Y N 0.980 121.316 120.300 0.061 0.000 2.128 139 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 139 Y C 1.706 177.696 175.900 0.151 0.000 1.154 139 Y CA 1.781 59.942 58.100 0.101 0.000 1.149 139 Y CB -0.190 38.283 38.460 0.021 0.000 0.976 139 Y HN 0.027 nan 8.280 nan 0.000 0.505 140 L N -0.232 121.096 121.223 0.175 0.000 2.201 140 L HA -0.148 4.192 4.340 0.000 0.000 0.212 140 L C 2.711 179.589 176.870 0.012 0.000 1.105 140 L CA 0.873 55.765 54.840 0.087 0.000 0.775 140 L CB -0.812 41.327 42.059 0.133 0.000 0.913 140 L HN 0.351 nan 8.230 nan 0.000 0.440 141 A N -0.205 122.624 122.820 0.015 0.000 2.015 141 A HA -0.172 4.148 4.320 0.000 0.000 0.219 141 A C 2.081 179.630 177.584 -0.059 0.000 1.163 141 A CA 1.492 53.522 52.037 -0.012 0.000 0.646 141 A CB -0.194 18.808 19.000 0.003 0.000 0.806 141 A HN 0.330 nan 8.150 nan 0.000 0.448 142 E N -1.367 118.774 120.200 -0.098 0.000 2.400 142 E HA 0.156 4.507 4.350 0.000 0.000 0.195 142 E C 0.054 176.401 176.600 -0.420 0.000 1.012 142 E CA 0.257 56.526 56.400 -0.217 0.000 0.875 142 E CB 0.150 29.724 29.700 -0.211 0.000 0.859 142 E HN 0.797 nan 8.360 nan 0.000 0.498 143 H N 0.000 118.887 119.070 -0.305 0.000 2.539 143 H HA 0.000 4.556 4.556 0.000 0.000 0.296 143 H CA 0.000 55.878 56.048 -0.283 0.000 1.023 143 H CB 0.000 29.448 29.762 -0.524 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496