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 1jtp_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVQLQASGGG SVQAGGSLRL ScAASGYTIG PYcMGWFRQA PGKEREGVAA DATA SEQUENCE INMGGGITYY ADSVKGRFTI SQDNAKNTVY LLMNSLEPED TAIYYcAADS DATA SEQUENCE TIYASYYEcG HGLSTGGYGY DSWGQGTQVT VSS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.198 176.300 -0.171 0.000 2.045 1 D CA 0.000 53.932 54.000 -0.114 0.000 0.868 1 D CB 0.000 40.732 40.800 -0.113 0.000 0.688 2 V N 0.523 120.311 119.914 -0.209 0.000 3.208 2 V HA -0.096 4.024 4.120 0.000 0.000 0.459 2 V C -0.945 175.091 176.094 -0.097 0.000 0.682 2 V CA 0.525 62.655 62.300 -0.282 0.000 1.994 2 V CB -0.425 31.110 31.823 -0.480 0.000 2.461 2 V HN 0.726 nan 8.190 nan 0.000 0.495 3 Q N 4.561 124.352 119.800 -0.015 0.000 2.416 3 Q HA 0.829 5.169 4.340 0.000 0.000 0.281 3 Q C -1.427 174.611 176.000 0.063 0.000 1.067 3 Q CA -0.740 55.080 55.803 0.027 0.000 0.809 3 Q CB 2.276 31.025 28.738 0.018 0.000 1.418 3 Q HN 0.713 nan 8.270 nan 0.000 0.411 4 L N 2.744 124.000 121.223 0.055 0.000 2.325 4 L HA 0.561 4.902 4.340 0.000 0.000 0.281 4 L C -0.784 176.106 176.870 0.033 0.000 1.004 4 L CA -0.913 53.946 54.840 0.032 0.000 0.823 4 L CB 1.993 44.053 42.059 0.002 0.000 1.236 4 L HN 0.584 nan 8.230 nan 0.000 0.415 5 Q N 2.685 122.500 119.800 0.024 0.000 2.348 5 Q HA 0.712 5.052 4.340 0.000 0.000 0.265 5 Q C -0.934 175.091 176.000 0.043 0.000 0.998 5 Q CA -0.195 55.631 55.803 0.038 0.000 0.831 5 Q CB 2.019 30.779 28.738 0.036 0.000 1.251 5 Q HN 0.708 nan 8.270 nan 0.000 0.456 6 A N 2.644 125.508 122.820 0.073 0.000 2.322 6 A HA 0.959 5.279 4.320 0.000 0.000 0.327 6 A C -0.880 176.773 177.584 0.114 0.000 1.134 6 A CA -0.030 52.080 52.037 0.121 0.000 0.831 6 A CB 1.407 20.517 19.000 0.183 0.000 1.288 6 A HN 0.945 nan 8.150 nan 0.000 0.472 7 S N -1.143 114.636 115.700 0.131 0.000 2.636 7 S HA 0.897 5.367 4.470 0.000 0.000 0.268 7 S C 0.051 174.686 174.600 0.058 0.000 1.159 7 S CA 0.251 58.499 58.200 0.081 0.000 0.815 7 S CB 0.685 63.923 63.200 0.064 0.000 1.130 7 S HN 2.833 nan 8.310 nan 0.000 0.471 8 G N -0.428 108.381 108.800 0.015 0.000 2.472 8 G HA2 0.470 4.431 3.960 0.000 0.000 0.205 8 G HA3 0.470 4.431 3.960 0.000 0.000 0.205 8 G C 0.799 175.659 174.900 -0.067 0.000 1.270 8 G CA 0.512 45.592 45.100 -0.033 0.000 0.974 8 G HN 2.871 nan 8.290 nan 0.000 0.542 9 G N -1.920 106.800 108.800 -0.133 0.000 2.693 9 G HA2 0.460 4.420 3.960 0.000 0.000 0.226 9 G HA3 0.460 4.420 3.960 0.000 0.000 0.226 9 G C 1.077 175.917 174.900 -0.101 0.000 1.354 9 G CA 1.191 46.197 45.100 -0.157 0.000 0.873 9 G HN 3.285 nan 8.290 nan 0.000 0.562 10 G N -2.271 106.480 108.800 -0.083 0.000 2.301 10 G HA2 0.548 4.508 3.960 0.000 0.000 0.194 10 G HA3 0.548 4.508 3.960 0.000 0.000 0.194 10 G C 0.031 174.904 174.900 -0.047 0.000 1.266 10 G CA 0.860 45.930 45.100 -0.050 0.000 1.210 10 G HN 2.829 nan 8.290 nan 0.000 0.524 11 S N -1.331 114.347 115.700 -0.037 0.000 2.568 11 S HA 0.898 5.368 4.470 0.000 0.000 0.293 11 S C -0.723 173.858 174.600 -0.033 0.000 1.089 11 S CA -0.038 58.145 58.200 -0.027 0.000 0.945 11 S CB 2.131 65.324 63.200 -0.011 0.000 1.077 11 S HN 2.237 nan 8.310 nan 0.000 0.485 12 V N 0.651 120.548 119.914 -0.027 0.000 3.242 12 V HA 0.491 4.612 4.120 0.000 0.000 0.298 12 V C -1.550 174.536 176.094 -0.014 0.000 1.352 12 V CA -0.683 61.601 62.300 -0.027 0.000 1.052 12 V CB 2.193 33.990 31.823 -0.044 0.000 1.101 12 V HN 1.111 nan 8.190 nan 0.000 0.446 13 Q N 2.352 122.145 119.800 -0.011 0.000 2.259 13 Q HA 0.708 5.048 4.340 0.000 0.000 0.246 13 Q C 0.192 176.192 176.000 0.000 0.000 0.920 13 Q CA 0.086 55.888 55.803 -0.003 0.000 0.895 13 Q CB 1.601 30.337 28.738 -0.003 0.000 1.220 13 Q HN 1.267 nan 8.270 nan 0.000 0.439 14 A N 1.839 124.664 122.820 0.008 0.000 2.587 14 A HA 0.337 4.658 4.320 0.000 0.000 0.235 14 A C 1.092 178.682 177.584 0.010 0.000 1.044 14 A CA 0.981 53.027 52.037 0.015 0.000 0.754 14 A CB -0.693 18.317 19.000 0.018 0.000 0.968 14 A HN 1.219 nan 8.150 nan 0.000 0.509 15 G N 1.303 110.111 108.800 0.014 0.000 2.232 15 G HA2 0.013 3.973 3.960 0.000 0.000 0.226 15 G HA3 0.013 3.973 3.960 0.000 0.000 0.226 15 G C 0.990 175.890 174.900 -0.000 0.000 0.996 15 G CA 0.468 45.572 45.100 0.008 0.000 0.626 15 G HN 1.955 nan 8.290 nan 0.000 0.509 16 G N -0.270 108.525 108.800 -0.007 0.000 2.535 16 G HA2 0.621 4.581 3.960 0.000 0.000 0.282 16 G HA3 0.621 4.581 3.960 0.000 0.000 0.282 16 G C -0.016 174.861 174.900 -0.038 0.000 1.350 16 G CA 0.754 45.840 45.100 -0.023 0.000 1.039 16 G HN 0.934 nan 8.290 nan 0.000 0.509 17 S N -1.651 114.013 115.700 -0.061 0.000 2.634 17 S HA 0.798 5.269 4.470 0.000 0.000 0.296 17 S C -0.798 173.724 174.600 -0.130 0.000 1.104 17 S CA -0.398 57.743 58.200 -0.097 0.000 0.920 17 S CB 1.654 64.801 63.200 -0.088 0.000 1.111 17 S HN 0.472 nan 8.310 nan 0.000 0.493 18 L N 1.063 122.170 121.223 -0.194 0.000 2.582 18 L HA 0.595 4.935 4.340 0.000 0.000 0.257 18 L C -0.868 175.837 176.870 -0.276 0.000 0.974 18 L CA -0.609 54.099 54.840 -0.219 0.000 0.851 18 L CB 2.246 44.150 42.059 -0.259 0.000 1.424 18 L HN 0.478 nan 8.230 nan 0.000 0.412 19 R N 2.118 122.478 120.500 -0.233 0.000 2.628 19 R HA 0.771 5.112 4.340 0.000 0.000 0.288 19 R C -2.003 174.166 176.300 -0.218 0.000 0.980 19 R CA -0.568 55.397 56.100 -0.225 0.000 0.891 19 R CB 1.883 32.108 30.300 -0.125 0.000 1.188 19 R HN 0.576 nan 8.270 nan 0.000 0.450 20 L N 1.772 122.815 121.223 -0.301 0.000 2.333 20 L HA 0.595 4.935 4.340 0.000 0.000 0.269 20 L C -0.355 176.502 176.870 -0.022 0.000 1.010 20 L CA -0.841 53.832 54.840 -0.278 0.000 0.818 20 L CB 2.401 44.006 42.059 -0.756 0.000 1.306 20 L HN 0.644 nan 8.230 nan 0.000 0.430 21 S N 0.065 115.875 115.700 0.183 0.000 2.595 21 S HA 0.638 5.108 4.470 0.000 0.000 0.281 21 S C -1.485 173.280 174.600 0.275 0.000 1.117 21 S CA -0.629 57.697 58.200 0.210 0.000 0.873 21 S CB 2.309 65.601 63.200 0.153 0.000 1.108 21 S HN 0.701 nan 8.310 nan 0.000 0.477 22 c N 2.093 120.728 118.600 0.059 0.000 2.716 22 c HA 0.788 5.358 4.570 0.000 0.000 0.366 22 c C -0.692 173.321 174.090 -0.128 0.000 1.073 22 c CA -0.195 56.116 56.329 -0.030 0.000 1.260 22 c CB -0.362 42.019 42.510 -0.214 0.000 1.755 22 c HN 1.076 nan 8.230 nan 0.000 0.475 23 A N 4.237 127.013 122.820 -0.072 0.000 2.304 23 A HA 0.889 5.210 4.320 0.000 0.000 0.323 23 A C -0.024 177.544 177.584 -0.027 0.000 1.195 23 A CA 0.084 52.084 52.037 -0.060 0.000 0.826 23 A CB 1.073 20.061 19.000 -0.020 0.000 1.184 23 A HN 1.976 nan 8.150 nan 0.000 0.496 24 A N 2.036 124.846 122.820 -0.017 0.000 2.290 24 A HA 0.709 5.029 4.320 0.000 0.000 0.310 24 A C 0.208 177.875 177.584 0.138 0.000 1.202 24 A CA -0.288 51.790 52.037 0.069 0.000 0.837 24 A CB 0.465 19.460 19.000 -0.009 0.000 1.139 24 A HN 0.832 nan 8.150 nan 0.000 0.509 25 S N 0.160 115.956 115.700 0.160 0.000 2.568 25 S HA 0.734 5.205 4.470 0.000 0.000 0.302 25 S C 0.958 175.598 174.600 0.066 0.000 1.082 25 S CA 0.285 58.549 58.200 0.106 0.000 1.009 25 S CB 1.663 64.891 63.200 0.047 0.000 1.069 25 S HN 2.191 nan 8.310 nan 0.000 0.500 26 G N 0.496 109.308 108.800 0.021 0.000 2.195 26 G HA2 -0.233 3.727 3.960 0.000 0.000 0.246 26 G HA3 -0.233 3.727 3.960 0.000 0.000 0.246 26 G C -0.291 174.518 174.900 -0.152 0.000 0.984 26 G CA -0.055 44.988 45.100 -0.094 0.000 0.633 26 G HN 0.583 nan 8.290 nan 0.000 0.525 27 Y N 0.446 120.736 120.300 -0.017 0.000 2.316 27 Y HA 0.557 5.107 4.550 0.000 0.000 0.324 27 Y C 1.877 177.769 175.900 -0.012 0.000 1.267 27 Y CA 0.644 58.733 58.100 -0.018 0.000 1.311 27 Y CB 1.649 40.097 38.460 -0.020 0.000 1.267 27 Y HN 0.052 nan 8.280 nan 0.000 0.516 28 T N 0.569 115.225 114.554 0.170 0.000 3.138 28 T HA 0.295 4.645 4.350 0.000 0.000 0.245 28 T C -0.120 174.636 174.700 0.094 0.000 0.982 28 T CA 0.230 62.386 62.100 0.093 0.000 1.134 28 T CB 0.487 69.385 68.868 0.051 0.000 1.032 28 T HN 0.147 nan 8.240 nan 0.000 0.442 29 I N 1.826 122.463 120.570 0.112 0.000 2.433 29 I HA 0.613 4.783 4.170 0.000 0.000 0.292 29 I C 0.944 177.125 176.117 0.108 0.000 1.001 29 I CA -0.317 61.033 61.300 0.083 0.000 1.119 29 I CB 0.371 38.412 38.000 0.068 0.000 1.289 29 I HN 0.611 nan 8.210 nan 0.000 0.438 30 G N 8.047 116.859 108.800 0.021 0.000 2.698 30 G HA2 -0.089 3.871 3.960 0.000 0.000 0.225 30 G HA3 -0.089 3.871 3.960 0.000 0.000 0.225 30 G C -2.973 171.700 174.900 -0.379 0.000 1.345 30 G CA -0.958 44.093 45.100 -0.081 0.000 0.871 30 G HN 0.495 nan 8.290 nan 0.000 0.540 31 P HA 0.107 nan 4.420 nan 0.000 0.271 31 P C 0.259 177.462 177.300 -0.163 0.000 1.233 31 P CA 0.219 63.016 63.100 -0.506 0.000 0.789 31 P CB 0.575 31.874 31.700 -0.668 0.000 0.951 32 Y N 0.843 121.061 120.300 -0.136 0.000 2.286 32 Y HA 0.013 4.564 4.550 0.000 0.000 0.293 32 Y C 0.722 176.621 175.900 -0.003 0.000 1.124 32 Y CA 1.266 59.353 58.100 -0.021 0.000 1.178 32 Y CB 0.247 38.740 38.460 0.055 0.000 1.010 32 Y HN 0.273 nan 8.280 nan 0.000 0.536 33 c N 1.150 119.809 118.600 0.098 0.000 2.712 33 c HA 0.679 5.249 4.570 0.000 0.000 0.308 33 c C -0.476 173.610 174.090 -0.006 0.000 1.201 33 c CA -1.157 55.203 56.329 0.053 0.000 1.554 33 c CB 1.327 43.864 42.510 0.045 0.000 2.117 33 c HN 0.245 nan 8.230 nan 0.000 0.480 34 M N 1.660 121.288 119.600 0.046 0.000 2.446 34 M HA 0.690 5.171 4.480 0.000 0.000 0.294 34 M C -0.009 176.307 176.300 0.027 0.000 1.158 34 M CA 0.074 55.366 55.300 -0.013 0.000 0.899 34 M CB 2.560 35.090 32.600 -0.117 0.000 1.687 34 M HN 1.017 nan 8.290 nan 0.000 0.455 35 G N 1.220 109.946 108.800 -0.123 0.000 2.548 35 G HA2 0.699 4.659 3.960 0.000 0.000 0.301 35 G HA3 0.699 4.659 3.960 0.000 0.000 0.301 35 G C -2.868 171.729 174.900 -0.505 0.000 1.349 35 G CA -0.611 44.361 45.100 -0.212 0.000 0.792 35 G HN 0.688 nan 8.290 nan 0.000 0.481 36 W N -0.595 120.610 121.300 -0.159 0.000 2.785 36 W HA 0.764 5.424 4.660 0.000 0.000 0.333 36 W C -1.189 175.196 176.519 -0.224 0.000 1.062 36 W CA -0.663 56.670 57.345 -0.021 0.000 1.233 36 W CB 2.076 31.601 29.460 0.108 0.000 1.413 36 W HN 0.346 nan 8.180 nan 0.000 0.489 37 F N 1.935 122.033 119.950 0.246 0.000 2.598 37 F HA 0.721 5.249 4.527 0.000 0.000 0.327 37 F C 0.281 176.208 175.800 0.211 0.000 1.057 37 F CA -1.473 56.646 58.000 0.198 0.000 0.957 37 F CB 1.963 41.113 39.000 0.249 0.000 1.278 37 F HN 0.257 nan 8.300 nan 0.000 0.484 38 R N 0.815 121.455 120.500 0.233 0.000 2.774 38 R HA 0.784 5.125 4.340 0.000 0.000 0.272 38 R C -1.907 174.458 176.300 0.108 0.000 1.000 38 R CA -1.116 54.956 56.100 -0.047 0.000 0.906 38 R CB 2.208 32.083 30.300 -0.708 0.000 1.227 38 R HN 0.559 nan 8.270 nan 0.000 0.468 39 Q N 1.660 121.534 119.800 0.123 0.000 2.275 39 Q HA 0.586 4.926 4.340 0.000 0.000 0.266 39 Q C -1.856 174.201 176.000 0.096 0.000 1.002 39 Q CA -0.323 55.568 55.803 0.147 0.000 0.761 39 Q CB 2.389 31.284 28.738 0.262 0.000 1.255 39 Q HN 0.869 nan 8.270 nan 0.000 0.446 40 A N 4.882 127.740 122.820 0.064 0.000 2.306 40 A HA 0.788 5.108 4.320 0.000 0.000 0.314 40 A C -2.387 175.231 177.584 0.057 0.000 1.164 40 A CA -1.840 50.233 52.037 0.060 0.000 0.822 40 A CB 0.233 19.262 19.000 0.049 0.000 1.130 40 A HN 0.715 nan 8.150 nan 0.000 0.496 41 P HA 0.090 nan 4.420 nan 0.000 0.257 41 P C 1.147 178.467 177.300 0.033 0.000 1.162 41 P CA 2.184 65.311 63.100 0.045 0.000 0.762 41 P CB 0.229 31.954 31.700 0.041 0.000 0.753 42 G N 2.466 111.282 108.800 0.027 0.000 2.270 42 G HA2 -0.324 3.636 3.960 0.000 0.000 0.268 42 G HA3 -0.324 3.636 3.960 0.000 0.000 0.268 42 G C 0.287 175.198 174.900 0.017 0.000 0.982 42 G CA 0.350 45.461 45.100 0.018 0.000 0.628 42 G HN 0.537 nan 8.290 nan 0.000 0.544 43 K N 0.769 121.183 120.400 0.024 0.000 2.098 43 K HA 0.461 4.781 4.320 0.000 0.000 0.244 43 K C 0.402 177.015 176.600 0.021 0.000 1.014 43 K CA -0.579 55.722 56.287 0.022 0.000 0.917 43 K CB 0.838 33.355 32.500 0.027 0.000 1.072 43 K HN 0.367 nan 8.250 nan 0.000 0.477 44 E N 1.615 121.827 120.200 0.020 0.000 2.373 44 E HA 0.001 4.352 4.350 0.000 0.000 0.267 44 E C -0.164 176.458 176.600 0.038 0.000 1.032 44 E CA -0.127 56.285 56.400 0.021 0.000 0.889 44 E CB 0.884 30.597 29.700 0.021 0.000 0.984 44 E HN 0.258 nan 8.360 nan 0.000 0.425 45 R N 2.242 122.766 120.500 0.039 0.000 2.623 45 R HA -0.023 4.317 4.340 0.000 0.000 0.271 45 R C -0.218 176.159 176.300 0.128 0.000 1.043 45 R CA 0.431 56.580 56.100 0.082 0.000 1.083 45 R CB 0.548 30.876 30.300 0.046 0.000 0.974 45 R HN 0.563 nan 8.270 nan 0.000 0.436 46 E N 2.215 122.511 120.200 0.159 0.000 2.234 46 E HA 0.291 4.641 4.350 0.000 0.000 0.266 46 E C -0.847 175.839 176.600 0.143 0.000 0.877 46 E CA -0.929 55.549 56.400 0.131 0.000 0.758 46 E CB 1.522 31.254 29.700 0.054 0.000 1.170 46 E HN 0.824 nan 8.360 nan 0.000 0.415 47 G N 2.047 110.878 108.800 0.052 0.000 2.398 47 G HA2 0.235 4.195 3.960 0.000 0.000 0.246 47 G HA3 0.235 4.195 3.960 0.000 0.000 0.246 47 G C 0.449 175.217 174.900 -0.219 0.000 1.289 47 G CA -0.337 44.554 45.100 -0.348 0.000 0.869 47 G HN 0.394 nan 8.290 nan 0.000 0.543 48 V N 2.227 122.002 119.914 -0.232 0.000 2.721 48 V HA 0.572 4.692 4.120 0.000 0.000 0.236 48 V C 1.304 177.431 176.094 0.056 0.000 1.116 48 V CA 1.604 63.918 62.300 0.023 0.000 1.148 48 V CB -0.264 31.701 31.823 0.236 0.000 0.886 48 V HN 1.041 nan 8.190 nan 0.000 0.490 49 A N -0.938 121.892 122.820 0.018 0.000 2.594 49 A HA 0.927 5.247 4.320 0.000 0.000 0.295 49 A C -1.039 176.509 177.584 -0.059 0.000 1.071 49 A CA 0.133 52.148 52.037 -0.037 0.000 0.685 49 A CB 1.721 20.782 19.000 0.102 0.000 1.285 49 A HN 0.833 nan 8.150 nan 0.000 0.405 50 A N 0.483 123.259 122.820 -0.074 0.000 2.594 50 A HA 0.893 5.214 4.320 0.000 0.000 0.291 50 A C -1.318 176.360 177.584 0.157 0.000 1.105 50 A CA -0.292 51.770 52.037 0.042 0.000 0.694 50 A CB 1.167 20.179 19.000 0.019 0.000 1.291 50 A HN 1.981 nan 8.150 nan 0.000 0.410 51 I N 0.456 121.132 120.570 0.176 0.000 2.692 51 I HA 0.380 4.550 4.170 0.000 0.000 0.293 51 I C -1.478 174.735 176.117 0.160 0.000 1.200 51 I CA -0.733 60.675 61.300 0.180 0.000 1.036 51 I CB 2.098 40.160 38.000 0.103 0.000 1.258 51 I HN 0.721 nan 8.210 nan 0.000 0.421 52 N N 7.203 126.013 118.700 0.183 0.000 2.411 52 N HA 0.229 4.969 4.740 0.000 0.000 0.259 52 N C 0.919 176.414 175.510 -0.025 0.000 1.103 52 N CA -0.360 52.731 53.050 0.068 0.000 0.954 52 N CB 0.882 39.441 38.487 0.119 0.000 1.085 52 N HN 0.540 nan 8.380 nan 0.000 0.485 53 M N 0.480 120.016 119.600 -0.107 0.000 2.358 53 M HA 0.015 4.495 4.480 0.000 0.000 0.264 53 M C 0.884 177.120 176.300 -0.107 0.000 1.064 53 M CA 0.626 55.865 55.300 -0.101 0.000 1.093 53 M CB -0.876 31.644 32.600 -0.133 0.000 1.401 53 M HN 0.446 nan 8.290 nan 0.000 0.440 54 G N -0.833 107.863 108.800 -0.173 0.000 2.468 54 G HA2 0.473 4.434 3.960 0.000 0.000 0.320 54 G HA3 0.473 4.434 3.960 0.000 0.000 0.320 54 G C 0.802 175.684 174.900 -0.031 0.000 1.137 54 G CA 0.161 45.194 45.100 -0.113 0.000 0.984 54 G HN 0.556 nan 8.290 nan 0.000 0.462 55 G N 1.337 110.135 108.800 -0.003 0.000 2.284 55 G HA2 0.142 4.102 3.960 0.000 0.000 0.216 55 G HA3 0.142 4.102 3.960 0.000 0.000 0.216 55 G C 1.392 176.305 174.900 0.021 0.000 1.009 55 G CA 0.924 46.037 45.100 0.020 0.000 0.625 55 G HN 2.405 nan 8.290 nan 0.000 0.501 56 G N -0.014 108.800 108.800 0.024 0.000 2.168 56 G HA2 -0.275 3.686 3.960 0.000 0.000 0.263 56 G HA3 -0.275 3.686 3.960 0.000 0.000 0.263 56 G C 0.492 175.399 174.900 0.013 0.000 0.977 56 G CA 0.607 45.722 45.100 0.026 0.000 0.659 56 G HN 1.397 nan 8.290 nan 0.000 0.533 57 I N 2.070 122.647 120.570 0.012 0.000 2.648 57 I HA 0.299 4.470 4.170 0.000 0.000 0.284 57 I C 1.350 177.334 176.117 -0.221 0.000 1.153 57 I CA 0.902 62.138 61.300 -0.107 0.000 1.426 57 I CB 0.788 38.728 38.000 -0.100 0.000 1.381 57 I HN 0.333 nan 8.210 nan 0.000 0.571 58 T N 2.891 117.238 114.554 -0.345 0.000 2.918 58 T HA 0.643 4.993 4.350 0.000 0.000 0.286 58 T C -0.901 173.410 174.700 -0.649 0.000 1.026 58 T CA -0.703 61.196 62.100 -0.335 0.000 1.031 58 T CB 1.486 70.283 68.868 -0.117 0.000 1.046 58 T HN 0.297 nan 8.240 nan 0.000 0.479 59 Y N -0.483 119.602 120.300 -0.358 0.000 2.492 59 Y HA 0.653 5.203 4.550 0.000 0.000 0.346 59 Y C -1.136 174.439 175.900 -0.542 0.000 0.997 59 Y CA -1.407 56.535 58.100 -0.263 0.000 1.025 59 Y CB 1.852 40.233 38.460 -0.131 0.000 1.263 59 Y HN 0.706 nan 8.280 nan 0.000 0.454 60 Y N 0.280 120.668 120.300 0.148 0.000 2.492 60 Y HA 0.710 5.260 4.550 0.000 0.000 0.346 60 Y C 0.005 175.923 175.900 0.031 0.000 0.997 60 Y CA -1.590 56.556 58.100 0.075 0.000 1.025 60 Y CB 1.914 40.400 38.460 0.044 0.000 1.263 60 Y HN 0.776 nan 8.280 nan 0.000 0.454 61 A N 1.594 124.498 122.820 0.140 0.000 2.462 61 A HA 0.138 4.458 4.320 0.000 0.000 0.243 61 A C 0.819 178.429 177.584 0.043 0.000 1.076 61 A CA -0.223 51.846 52.037 0.053 0.000 0.773 61 A CB 0.148 19.150 19.000 0.002 0.000 1.010 61 A HN 0.892 nan 8.150 nan 0.000 0.493 62 D N 1.503 121.917 120.400 0.023 0.000 2.190 62 D HA -0.176 4.464 4.640 0.000 0.000 0.200 62 D C 2.225 178.497 176.300 -0.047 0.000 0.992 62 D CA 2.051 56.051 54.000 -0.001 0.000 0.854 62 D CB -0.233 40.567 40.800 -0.000 0.000 0.936 62 D HN 0.714 nan 8.370 nan 0.000 0.462 63 S N -0.022 115.639 115.700 -0.064 0.000 2.469 63 S HA -0.101 4.370 4.470 0.000 0.000 0.238 63 S C 1.890 176.358 174.600 -0.219 0.000 0.998 63 S CA 1.119 59.253 58.200 -0.109 0.000 0.957 63 S CB -0.204 62.943 63.200 -0.089 0.000 0.764 63 S HN 0.265 nan 8.310 nan 0.000 0.514 64 V N -3.498 116.255 119.914 -0.269 0.000 3.502 64 V HA 0.421 4.541 4.120 0.000 0.000 0.288 64 V C 0.268 176.171 176.094 -0.317 0.000 1.461 64 V CA -0.742 61.241 62.300 -0.528 0.000 1.029 64 V CB -0.642 30.656 31.823 -0.875 0.000 0.843 64 V HN 0.137 nan 8.190 nan 0.000 0.438 65 K N 1.890 122.181 120.400 -0.180 0.000 2.491 65 K HA 0.338 4.658 4.320 0.000 0.000 0.279 65 K C 1.390 177.867 176.600 -0.205 0.000 1.026 65 K CA 1.313 57.477 56.287 -0.206 0.000 1.070 65 K CB 0.221 32.661 32.500 -0.099 0.000 0.887 65 K HN 0.750 nan 8.250 nan 0.000 0.481 66 G N 3.063 111.707 108.800 -0.260 0.000 2.284 66 G HA2 -0.333 3.628 3.960 0.000 0.000 0.247 66 G HA3 -0.333 3.628 3.960 0.000 0.000 0.247 66 G C 0.969 175.813 174.900 -0.094 0.000 1.012 66 G CA 0.384 45.388 45.100 -0.160 0.000 0.618 66 G HN 0.670 nan 8.290 nan 0.000 0.521 67 R N -1.156 119.304 120.500 -0.065 0.000 2.167 67 R HA 0.367 4.708 4.340 0.000 0.000 0.201 67 R C 0.290 176.781 176.300 0.319 0.000 1.024 67 R CA 0.421 56.576 56.100 0.092 0.000 1.053 67 R CB 0.217 30.564 30.300 0.079 0.000 0.987 67 R HN 0.271 nan 8.270 nan 0.000 0.493 68 F N 0.838 120.725 119.950 -0.104 0.000 2.422 68 F HA 0.393 4.920 4.527 0.000 0.000 0.333 68 F C 0.177 175.937 175.800 -0.065 0.000 1.095 68 F CA -1.097 56.874 58.000 -0.048 0.000 1.038 68 F CB 1.874 40.910 39.000 0.060 0.000 1.156 68 F HN -0.287 nan 8.300 nan 0.000 0.483 69 T N 4.322 119.000 114.554 0.207 0.000 2.881 69 T HA 0.479 4.830 4.350 0.000 0.000 0.291 69 T C -0.505 174.375 174.700 0.300 0.000 0.990 69 T CA -0.407 61.840 62.100 0.246 0.000 0.976 69 T CB 1.548 70.477 68.868 0.101 0.000 0.970 69 T HN 0.497 nan 8.240 nan 0.000 0.438 70 I N 3.341 124.175 120.570 0.439 0.000 2.488 70 I HA 0.703 4.873 4.170 0.000 0.000 0.299 70 I C -0.099 176.165 176.117 0.245 0.000 0.984 70 I CA -0.020 61.453 61.300 0.287 0.000 1.250 70 I CB 0.953 39.089 38.000 0.226 0.000 1.389 70 I HN 0.820 nan 8.210 nan 0.000 0.488 71 S N 5.554 121.414 115.700 0.266 0.000 2.625 71 S HA 0.606 5.077 4.470 0.000 0.000 0.271 71 S C -1.267 173.514 174.600 0.302 0.000 1.161 71 S CA -0.892 57.452 58.200 0.240 0.000 0.820 71 S CB 1.905 65.222 63.200 0.194 0.000 1.137 71 S HN 0.734 nan 8.310 nan 0.000 0.470 72 Q N 0.014 119.956 119.800 0.237 0.000 2.421 72 Q HA 0.648 4.989 4.340 0.000 0.000 0.280 72 Q C -2.086 174.040 176.000 0.211 0.000 1.085 72 Q CA -0.769 55.151 55.803 0.195 0.000 0.807 72 Q CB 2.005 30.796 28.738 0.088 0.000 1.405 72 Q HN 0.558 nan 8.270 nan 0.000 0.419 73 D N 1.578 122.097 120.400 0.198 0.000 2.462 73 D HA 0.114 4.755 4.640 0.000 0.000 0.249 73 D C 0.015 176.362 176.300 0.077 0.000 1.117 73 D CA -0.281 53.823 54.000 0.173 0.000 0.900 73 D CB 0.715 41.663 40.800 0.248 0.000 1.039 73 D HN 0.807 nan 8.370 nan 0.000 0.516 74 N N 3.022 121.753 118.700 0.051 0.000 2.021 74 N HA -0.284 4.457 4.740 0.000 0.000 0.198 74 N C 1.530 177.048 175.510 0.013 0.000 1.041 74 N CA 1.896 54.956 53.050 0.016 0.000 0.862 74 N CB 0.173 38.668 38.487 0.012 0.000 1.048 74 N HN 0.493 nan 8.380 nan 0.000 0.427 75 A N 1.002 123.838 122.820 0.026 0.000 1.908 75 A HA -0.143 4.177 4.320 0.000 0.000 0.218 75 A C 1.991 179.592 177.584 0.028 0.000 1.181 75 A CA 1.579 53.631 52.037 0.026 0.000 0.627 75 A CB -0.372 18.647 19.000 0.030 0.000 0.818 75 A HN 0.432 nan 8.150 nan 0.000 0.445 76 K N -0.589 119.835 120.400 0.039 0.000 2.458 76 K HA 0.052 4.372 4.320 0.000 0.000 0.194 76 K C -0.094 176.511 176.600 0.008 0.000 1.024 76 K CA 0.074 56.382 56.287 0.035 0.000 1.108 76 K CB 0.025 32.562 32.500 0.061 0.000 0.846 76 K HN 0.370 nan 8.250 nan 0.000 0.518 77 N N 2.019 120.712 118.700 -0.011 0.000 2.707 77 N HA -0.143 4.598 4.740 0.000 0.000 0.253 77 N C -1.298 174.163 175.510 -0.081 0.000 0.998 77 N CA 1.099 54.116 53.050 -0.054 0.000 0.751 77 N CB -0.956 37.504 38.487 -0.045 0.000 0.920 77 N HN 0.140 nan 8.380 nan 0.000 0.539 78 T N -0.759 113.740 114.554 -0.092 0.000 2.841 78 T HA 0.591 4.941 4.350 0.000 0.000 0.283 78 T C -0.267 174.259 174.700 -0.292 0.000 1.000 78 T CA -0.531 61.442 62.100 -0.213 0.000 0.977 78 T CB 2.855 71.572 68.868 -0.253 0.000 0.979 78 T HN -0.001 nan 8.240 nan 0.000 0.446 79 V N 3.694 123.405 119.914 -0.339 0.000 2.815 79 V HA 0.782 4.903 4.120 0.000 0.000 0.314 79 V C -1.863 174.121 176.094 -0.184 0.000 1.064 79 V CA -0.642 61.565 62.300 -0.155 0.000 0.952 79 V CB 1.487 33.302 31.823 -0.013 0.000 1.020 79 V HN 0.879 nan 8.190 nan 0.000 0.439 80 Y N 4.820 125.309 120.300 0.315 0.000 2.570 80 Y HA 0.765 5.315 4.550 0.000 0.000 0.345 80 Y C -0.583 175.386 175.900 0.116 0.000 1.014 80 Y CA -0.972 57.264 58.100 0.227 0.000 1.063 80 Y CB 2.101 40.612 38.460 0.086 0.000 1.272 80 Y HN 0.553 nan 8.280 nan 0.000 0.477 81 L N 3.408 124.594 121.223 -0.061 0.000 2.457 81 L HA 0.515 4.855 4.340 0.000 0.000 0.266 81 L C -1.854 174.814 176.870 -0.337 0.000 0.979 81 L CA -0.679 53.949 54.840 -0.353 0.000 0.857 81 L CB 1.194 42.616 42.059 -1.061 0.000 1.213 81 L HN 0.606 nan 8.230 nan 0.000 0.418 82 L N 5.794 126.901 121.223 -0.193 0.000 2.278 82 L HA 0.554 4.895 4.340 0.000 0.000 0.287 82 L C -0.737 175.931 176.870 -0.337 0.000 1.072 82 L CA 0.356 55.069 54.840 -0.211 0.000 0.819 82 L CB 0.776 42.774 42.059 -0.102 0.000 1.176 82 L HN 0.654 nan 8.230 nan 0.000 0.435 83 M N 5.625 124.935 119.600 -0.483 0.000 2.044 83 M HA 0.401 4.882 4.480 0.000 0.000 0.333 83 M C -0.482 175.656 176.300 -0.271 0.000 1.004 83 M CA -0.051 54.827 55.300 -0.705 0.000 0.954 83 M CB 0.749 32.649 32.600 -1.167 0.000 1.468 83 M HN 0.618 nan 8.290 nan 0.000 0.414 84 N N 0.107 118.776 118.700 -0.052 0.000 2.477 84 N HA 0.410 5.151 4.740 0.000 0.000 0.284 84 N C -0.266 175.295 175.510 0.086 0.000 1.182 84 N CA -0.636 52.417 53.050 0.005 0.000 0.949 84 N CB 1.321 39.814 38.487 0.010 0.000 1.204 84 N HN 0.632 nan 8.380 nan 0.000 0.526 85 S N 0.114 115.841 115.700 0.045 0.000 3.559 85 S HA -0.175 4.295 4.470 0.000 0.000 0.369 85 S C -0.014 174.641 174.600 0.091 0.000 0.987 85 S CA 0.118 58.351 58.200 0.054 0.000 1.187 85 S CB -1.607 61.620 63.200 0.046 0.000 0.914 85 S HN 0.380 nan 8.310 nan 0.000 0.480 86 L N 1.133 122.405 121.223 0.083 0.000 2.485 86 L HA 0.223 4.563 4.340 0.000 0.000 0.275 86 L C 0.873 177.790 176.870 0.079 0.000 1.207 86 L CA 0.552 55.459 54.840 0.112 0.000 0.855 86 L CB 0.304 42.393 42.059 0.051 0.000 1.114 86 L HN 0.280 nan 8.230 nan 0.000 0.485 87 E N 2.678 122.935 120.200 0.095 0.000 2.336 87 E HA 0.294 4.644 4.350 0.000 0.000 0.267 87 E C -1.938 174.705 176.600 0.071 0.000 0.906 87 E CA -1.947 54.491 56.400 0.063 0.000 0.781 87 E CB 1.517 31.245 29.700 0.047 0.000 1.261 87 E HN 0.171 nan 8.360 nan 0.000 0.436 88 P HA -0.186 nan 4.420 nan 0.000 0.217 88 P C 0.413 177.755 177.300 0.070 0.000 1.151 88 P CA 1.447 64.580 63.100 0.056 0.000 0.849 88 P CB 0.352 32.076 31.700 0.039 0.000 0.787 89 E N -0.832 119.406 120.200 0.064 0.000 2.401 89 E HA -0.144 4.206 4.350 0.000 0.000 0.199 89 E C 1.189 177.852 176.600 0.104 0.000 1.023 89 E CA 0.862 57.301 56.400 0.065 0.000 0.859 89 E CB -0.849 28.876 29.700 0.041 0.000 0.780 89 E HN 0.368 nan 8.360 nan 0.000 0.523 90 D N 0.140 120.631 120.400 0.151 0.000 2.349 90 D HA -0.015 4.626 4.640 0.000 0.000 0.224 90 D C -0.074 176.415 176.300 0.315 0.000 1.029 90 D CA 0.411 54.575 54.000 0.273 0.000 0.879 90 D CB 0.012 41.017 40.800 0.341 0.000 0.906 90 D HN 0.038 nan 8.370 nan 0.000 0.528 91 T N 1.448 116.121 114.554 0.199 0.000 2.853 91 T HA 0.449 4.799 4.350 0.000 0.000 0.298 91 T C 0.242 175.059 174.700 0.194 0.000 0.978 91 T CA 0.045 62.256 62.100 0.184 0.000 1.152 91 T CB 0.915 69.849 68.868 0.110 0.000 0.914 91 T HN 0.177 nan 8.240 nan 0.000 0.539 92 A N 3.627 126.600 122.820 0.256 0.000 2.452 92 A HA 0.525 4.845 4.320 0.000 0.000 0.294 92 A C -1.400 176.321 177.584 0.228 0.000 1.010 92 A CA -0.942 51.197 52.037 0.169 0.000 0.613 92 A CB 0.563 19.569 19.000 0.009 0.000 1.363 92 A HN 0.704 nan 8.150 nan 0.000 0.463 93 I N 1.307 121.942 120.570 0.109 0.000 2.352 93 I HA 0.329 4.499 4.170 0.000 0.000 0.290 93 I C -1.034 175.050 176.117 -0.055 0.000 1.036 93 I CA -0.172 61.144 61.300 0.026 0.000 1.336 93 I CB 0.578 38.539 38.000 -0.064 0.000 1.407 93 I HN 0.545 nan 8.210 nan 0.000 0.497 94 Y N 5.985 126.206 120.300 -0.131 0.000 2.330 94 Y HA 0.403 4.953 4.550 0.000 0.000 0.336 94 Y C -0.527 175.352 175.900 -0.033 0.000 1.036 94 Y CA -0.417 57.719 58.100 0.059 0.000 1.125 94 Y CB 0.966 39.503 38.460 0.128 0.000 1.194 94 Y HN 0.316 nan 8.280 nan 0.000 0.469 95 Y N 1.583 122.184 120.300 0.501 0.000 2.364 95 Y HA 0.406 4.957 4.550 0.000 0.000 0.340 95 Y C 0.079 176.114 175.900 0.224 0.000 0.975 95 Y CA -1.012 57.331 58.100 0.406 0.000 1.089 95 Y CB 1.355 40.116 38.460 0.502 0.000 1.192 95 Y HN 0.643 nan 8.280 nan 0.000 0.454 96 c N 3.406 122.035 118.600 0.049 0.000 2.536 96 c HA 0.904 5.475 4.570 0.000 0.000 0.396 96 c C 0.139 173.976 174.090 -0.421 0.000 1.279 96 c CA -0.094 55.876 56.329 -0.598 0.000 2.148 96 c CB -1.257 40.854 42.510 -0.665 0.000 2.584 96 c HN 0.911 nan 8.230 nan 0.000 0.579 97 A N 3.834 126.328 122.820 -0.544 0.000 2.587 97 A HA 0.955 5.275 4.320 0.000 0.000 0.293 97 A C -0.948 176.503 177.584 -0.222 0.000 1.087 97 A CA 0.002 51.649 52.037 -0.650 0.000 0.692 97 A CB 1.342 19.512 19.000 -1.384 0.000 1.291 97 A HN 2.081 nan 8.150 nan 0.000 0.407 98 A N 0.512 123.243 122.820 -0.148 0.000 2.475 98 A HA 0.712 5.032 4.320 0.000 0.000 0.301 98 A C -1.708 175.785 177.584 -0.152 0.000 1.059 98 A CA -0.384 51.609 52.037 -0.072 0.000 0.710 98 A CB 1.535 20.470 19.000 -0.108 0.000 1.288 98 A HN 0.748 nan 8.150 nan 0.000 0.408 99 D N 1.348 121.566 120.400 -0.303 0.000 2.392 99 D HA 0.425 5.065 4.640 0.000 0.000 0.228 99 D C 0.510 176.738 176.300 -0.120 0.000 1.074 99 D CA -0.057 53.749 54.000 -0.324 0.000 0.838 99 D CB 1.370 41.885 40.800 -0.475 0.000 1.067 99 D HN 0.229 nan 8.370 nan 0.000 0.511 100 S N 1.542 117.208 115.700 -0.057 0.000 2.527 100 S HA 0.003 4.474 4.470 0.000 0.000 0.222 100 S C 0.803 175.353 174.600 -0.083 0.000 0.985 100 S CA 0.064 58.299 58.200 0.058 0.000 0.921 100 S CB 0.158 63.451 63.200 0.154 0.000 0.772 100 S HN 0.494 nan 8.310 nan 0.000 0.529 101 T N 4.073 118.445 114.554 -0.304 0.000 2.834 101 T HA 0.171 4.521 4.350 0.000 0.000 0.298 101 T C 0.045 174.333 174.700 -0.687 0.000 0.966 101 T CA 0.080 61.820 62.100 -0.600 0.000 1.141 101 T CB 0.157 68.374 68.868 -1.085 0.000 0.905 101 T HN 0.032 nan 8.240 nan 0.000 0.535 102 I N 4.959 125.280 120.570 -0.415 0.000 2.269 102 I HA 0.182 4.352 4.170 0.000 0.000 0.293 102 I C 0.161 176.057 176.117 -0.369 0.000 1.106 102 I CA -1.034 60.148 61.300 -0.196 0.000 1.248 102 I CB -1.063 36.941 38.000 0.007 0.000 1.444 102 I HN 0.584 nan 8.210 nan 0.000 0.497 103 Y N 3.610 123.609 120.300 -0.502 0.000 2.597 103 Y HA 0.090 4.640 4.550 0.000 0.000 0.336 103 Y C 1.630 177.449 175.900 -0.134 0.000 1.216 103 Y CA 0.458 58.309 58.100 -0.416 0.000 1.463 103 Y CB 0.570 38.618 38.460 -0.687 0.000 1.303 103 Y HN 0.661 nan 8.280 nan 0.000 0.576 104 A N 2.041 124.899 122.820 0.064 0.000 1.841 104 A HA -0.052 4.268 4.320 0.000 0.000 0.214 104 A C 1.158 178.815 177.584 0.122 0.000 1.195 104 A CA 1.414 53.495 52.037 0.073 0.000 0.611 104 A CB -0.679 18.348 19.000 0.045 0.000 0.835 104 A HN 0.612 nan 8.150 nan 0.000 0.443 105 S N -2.379 113.399 115.700 0.130 0.000 2.730 105 S HA 0.478 4.948 4.470 0.000 0.000 0.284 105 S C -0.441 174.295 174.600 0.227 0.000 1.153 105 S CA -0.564 57.731 58.200 0.158 0.000 0.995 105 S CB 0.448 63.717 63.200 0.114 0.000 1.058 105 S HN 0.353 nan 8.310 nan 0.000 0.552 106 Y N 1.784 122.166 120.300 0.137 0.000 2.610 106 Y HA 0.223 4.774 4.550 0.000 0.000 0.332 106 Y C -0.718 175.277 175.900 0.157 0.000 1.201 106 Y CA -0.053 58.157 58.100 0.185 0.000 1.465 106 Y CB -0.002 38.532 38.460 0.123 0.000 1.283 106 Y HN 0.564 nan 8.280 nan 0.000 0.563 107 Y N 5.135 125.088 120.300 -0.579 0.000 2.406 107 Y HA 0.382 4.932 4.550 0.000 0.000 0.340 107 Y C -1.016 174.479 175.900 -0.675 0.000 0.975 107 Y CA -1.222 56.477 58.100 -0.669 0.000 1.056 107 Y CB 1.195 39.046 38.460 -1.015 0.000 1.210 107 Y HN 0.659 nan 8.280 nan 0.000 0.448 108 E N 4.833 124.322 120.200 -1.184 0.000 2.167 108 E HA 0.178 4.528 4.350 0.000 0.000 0.284 108 E C -0.063 175.932 176.600 -1.009 0.000 1.016 108 E CA -0.313 55.609 56.400 -0.797 0.000 0.817 108 E CB 0.931 30.366 29.700 -0.441 0.000 1.080 108 E HN 0.830 nan 8.360 nan 0.000 0.397 109 c N 2.772 120.978 118.600 -0.656 0.000 2.449 109 c HA -0.032 4.539 4.570 0.000 0.000 0.283 109 c C 2.188 175.919 174.090 -0.598 0.000 1.453 109 c CA 0.682 56.775 56.329 -0.393 0.000 1.779 109 c CB -1.046 41.450 42.510 -0.023 0.000 1.779 109 c HN 0.950 nan 8.230 nan 0.000 0.546 110 G N -0.708 107.218 108.800 -1.457 0.000 2.572 110 G HA2 -0.174 3.787 3.960 0.000 0.000 0.216 110 G HA3 -0.174 3.787 3.960 0.000 0.000 0.216 110 G C 1.159 175.848 174.900 -0.350 0.000 1.133 110 G CA 0.764 45.289 45.100 -0.957 0.000 0.791 110 G HN 0.669 nan 8.290 nan 0.000 0.538 111 H N 0.948 119.768 119.070 -0.416 0.000 2.293 111 H HA -0.032 4.524 4.556 0.000 0.000 0.300 111 H C 2.679 178.047 175.328 0.066 0.000 1.082 111 H CA 2.235 58.175 56.048 -0.179 0.000 1.308 111 H CB -0.534 29.057 29.762 -0.285 0.000 1.375 111 H HN 0.168 nan 8.280 nan 0.000 0.495 112 G N 0.236 109.144 108.800 0.181 0.000 2.432 112 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 112 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 112 G C 1.706 176.771 174.900 0.275 0.000 1.135 112 G CA 0.751 46.076 45.100 0.376 0.000 0.767 112 G HN 0.429 nan 8.290 nan 0.000 0.550 113 L N 1.931 123.215 121.223 0.102 0.000 2.042 113 L HA -0.097 4.244 4.340 0.000 0.000 0.210 113 L C 2.953 179.806 176.870 -0.028 0.000 1.076 113 L CA 2.580 57.346 54.840 -0.123 0.000 0.749 113 L CB -0.310 41.597 42.059 -0.253 0.000 0.893 113 L HN 0.342 nan 8.230 nan 0.000 0.432 114 S N -3.579 112.099 115.700 -0.037 0.000 2.517 114 S HA 0.019 4.489 4.470 0.000 0.000 0.214 114 S C 1.288 175.878 174.600 -0.016 0.000 0.991 114 S CA 0.333 58.520 58.200 -0.020 0.000 0.906 114 S CB -0.695 62.486 63.200 -0.033 0.000 0.789 114 S HN 0.543 nan 8.310 nan 0.000 0.513 115 T N -1.460 113.064 114.554 -0.050 0.000 3.240 115 T HA 0.583 4.933 4.350 0.000 0.000 0.248 115 T C 1.215 175.959 174.700 0.073 0.000 0.929 115 T CA 0.145 62.215 62.100 -0.050 0.000 0.939 115 T CB -0.379 68.346 68.868 -0.237 0.000 1.114 115 T HN 0.979 nan 8.240 nan 0.000 0.558 116 G N 0.359 109.232 108.800 0.122 0.000 2.148 116 G HA2 0.062 4.022 3.960 0.000 0.000 0.254 116 G HA3 0.062 4.022 3.960 0.000 0.000 0.254 116 G C 1.012 176.013 174.900 0.168 0.000 0.981 116 G CA 0.157 45.337 45.100 0.133 0.000 0.670 116 G HN 1.958 nan 8.290 nan 0.000 0.528 117 G N -1.690 107.286 108.800 0.294 0.000 2.136 117 G HA2 -0.151 3.809 3.960 0.000 0.000 0.242 117 G HA3 -0.151 3.809 3.960 0.000 0.000 0.242 117 G C 0.349 175.489 174.900 0.400 0.000 0.989 117 G CA 0.569 45.824 45.100 0.259 0.000 0.682 117 G HN 1.986 nan 8.290 nan 0.000 0.522 118 Y N 0.776 121.230 120.300 0.255 0.000 2.721 118 Y HA 0.312 4.862 4.550 0.001 0.000 0.329 118 Y C 1.664 177.748 175.900 0.306 0.000 1.211 118 Y CA 1.802 60.036 58.100 0.224 0.000 1.512 118 Y CB 0.464 39.016 38.460 0.153 0.000 1.249 118 Y HN 1.293 nan 8.280 nan 0.000 0.549 119 G N 3.735 112.296 108.800 -0.398 0.000 2.258 119 G HA2 -0.328 3.632 3.960 0.000 0.000 0.233 119 G HA3 -0.328 3.632 3.960 0.000 0.000 0.233 119 G C -0.234 174.565 174.900 -0.168 0.000 1.006 119 G CA -0.022 44.907 45.100 -0.284 0.000 0.620 119 G HN 0.618 nan 8.290 nan 0.000 0.511 120 Y N 2.869 123.184 120.300 0.024 0.000 2.624 120 Y HA 0.379 4.929 4.550 0.000 0.000 0.354 120 Y C 1.563 177.536 175.900 0.121 0.000 1.051 120 Y CA 0.437 58.543 58.100 0.010 0.000 1.377 120 Y CB 0.510 38.921 38.460 -0.082 0.000 1.168 120 Y HN 0.484 nan 8.280 nan 0.000 0.525 121 D N -1.471 118.984 120.400 0.093 0.000 2.346 121 D HA 0.042 4.682 4.640 0.000 0.000 0.206 121 D C -0.039 176.394 176.300 0.221 0.000 1.001 121 D CA 0.164 54.248 54.000 0.139 0.000 0.871 121 D CB 0.311 41.115 40.800 0.007 0.000 0.943 121 D HN 0.170 nan 8.370 nan 0.000 0.518 122 S N -0.413 115.355 115.700 0.113 0.000 2.473 122 S HA 0.529 4.999 4.470 0.000 0.000 0.307 122 S C -1.424 173.131 174.600 -0.076 0.000 1.094 122 S CA -0.850 57.421 58.200 0.117 0.000 1.070 122 S CB 0.854 64.110 63.200 0.094 0.000 1.019 122 S HN 0.218 nan 8.310 nan 0.000 0.480 123 W N 0.910 122.219 121.300 0.015 0.000 2.915 123 W HA 0.643 5.303 4.660 0.000 0.000 0.337 123 W C 0.529 177.082 176.519 0.056 0.000 1.102 123 W CA -0.622 56.734 57.345 0.019 0.000 1.224 123 W CB 1.224 30.658 29.460 -0.043 0.000 1.416 123 W HN 0.839 nan 8.180 nan 0.000 0.503 124 G N 0.553 109.503 108.800 0.250 0.000 2.588 124 G HA2 0.200 4.161 3.960 0.000 0.000 0.281 124 G HA3 0.200 4.161 3.960 0.000 0.000 0.281 124 G C 0.144 175.253 174.900 0.347 0.000 1.236 124 G CA -0.389 44.842 45.100 0.218 0.000 0.969 124 G HN 0.605 nan 8.290 nan 0.000 0.504 125 Q N -0.805 119.145 119.800 0.251 0.000 2.432 125 Q HA 0.303 4.643 4.340 0.000 0.000 0.205 125 Q C 1.001 177.158 176.000 0.263 0.000 0.945 125 Q CA 0.709 56.667 55.803 0.258 0.000 0.924 125 Q CB 0.382 29.212 28.738 0.153 0.000 1.016 125 Q HN 1.008 nan 8.270 nan 0.000 0.503 126 G N 0.242 109.115 108.800 0.122 0.000 3.069 126 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 126 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 126 G C -0.678 174.162 174.900 -0.099 0.000 1.161 126 G CA -0.801 44.118 45.100 -0.301 0.000 0.804 126 G HN -0.029 nan 8.290 nan 0.000 0.608 127 T N 2.309 116.817 114.554 -0.078 0.000 2.840 127 T HA 0.525 4.875 4.350 0.000 0.000 0.287 127 T C 0.178 174.897 174.700 0.032 0.000 0.991 127 T CA -0.424 61.688 62.100 0.019 0.000 0.964 127 T CB 1.705 70.620 68.868 0.079 0.000 0.954 127 T HN 0.866 nan 8.240 nan 0.000 0.438 128 Q N 2.603 122.416 119.800 0.023 0.000 2.332 128 Q HA 0.451 4.791 4.340 0.000 0.000 0.263 128 Q C -1.140 174.878 176.000 0.031 0.000 0.979 128 Q CA -0.013 55.819 55.803 0.048 0.000 0.885 128 Q CB 0.565 29.324 28.738 0.035 0.000 1.218 128 Q HN 0.474 nan 8.270 nan 0.000 0.405 129 V N 4.153 124.114 119.914 0.078 0.000 2.531 129 V HA 0.513 4.633 4.120 0.000 0.000 0.301 129 V C -0.777 175.352 176.094 0.058 0.000 1.034 129 V CA -0.646 61.649 62.300 -0.007 0.000 0.865 129 V CB 2.276 33.989 31.823 -0.182 0.000 0.995 129 V HN 0.895 nan 8.190 nan 0.000 0.424 130 T N 4.272 118.836 114.554 0.017 0.000 2.840 130 T HA 0.523 4.874 4.350 0.000 0.000 0.287 130 T C -0.606 174.106 174.700 0.020 0.000 0.991 130 T CA -0.385 61.736 62.100 0.035 0.000 0.964 130 T CB 1.616 70.500 68.868 0.027 0.000 0.954 130 T HN 0.308 nan 8.240 nan 0.000 0.438 131 V N 4.084 124.021 119.914 0.038 0.000 2.313 131 V HA 0.428 4.548 4.120 0.000 0.000 0.278 131 V C 0.575 176.687 176.094 0.029 0.000 1.017 131 V CA -0.919 61.399 62.300 0.030 0.000 0.823 131 V CB 1.074 32.926 31.823 0.049 0.000 1.010 131 V HN 1.040 nan 8.190 nan 0.000 0.443 132 S N 3.611 119.322 115.700 0.018 0.000 2.580 132 S HA 0.485 4.955 4.470 0.000 0.000 0.274 132 S C 0.303 174.913 174.600 0.016 0.000 1.329 132 S CA -0.320 57.890 58.200 0.017 0.000 1.036 132 S CB 1.579 64.785 63.200 0.011 0.000 0.919 132 S HN 0.611 nan 8.310 nan 0.000 0.515 133 S N 0.000 115.710 115.700 0.017 0.000 2.498 133 S HA 0.000 4.470 4.470 0.000 0.000 0.327 133 S CA 0.000 58.209 58.200 0.015 0.000 1.107 133 S CB 0.000 63.209 63.200 0.015 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517