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 1jpy_1_Y DATA FIRST_RESID 6 DATA SEQUENCE VGHTFFQKPE SCPXXXXXSM KLDIGIINEN QRVSMSRNIE SRSTSPWNYT DATA SEQUENCE VTWDPNRYPS EVVQAQcRNL GcINAQGKED ISMNSVPIQQ ETLVVRRKHQ DATA SEQUENCE GCSVSFQLEK VLVTVGcTcV TPVIH 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.119 176.094 0.041 0.000 1.182 6 V CA 0.000 62.313 62.300 0.021 0.000 1.235 6 V CB 0.000 31.844 31.823 0.035 0.000 1.184 7 G N 1.270 110.114 108.800 0.073 0.000 3.313 7 G HA2 0.208 4.168 3.960 0.001 0.000 0.659 7 G HA3 0.208 4.168 3.960 0.001 0.000 0.659 7 G C -1.120 173.853 174.900 0.122 0.000 1.286 7 G CA -0.842 44.334 45.100 0.128 0.000 1.077 7 G HN 1.129 nan 8.290 nan 0.000 0.551 8 H N 0.452 119.537 119.070 0.025 0.000 2.745 8 H HA 0.634 5.190 4.556 0.000 0.000 0.373 8 H C 1.337 176.694 175.328 0.048 0.000 1.226 8 H CA 1.017 57.084 56.048 0.031 0.000 1.435 8 H CB 0.768 30.538 29.762 0.014 0.000 1.461 8 H HN 0.500 nan 8.280 nan 0.000 0.616 9 T N 1.036 115.693 114.554 0.172 0.000 2.912 9 T HA 0.058 4.409 4.350 0.001 0.000 0.280 9 T C 1.089 175.873 174.700 0.141 0.000 0.989 9 T CA -0.557 61.647 62.100 0.173 0.000 0.995 9 T CB 0.520 69.513 68.868 0.210 0.000 1.077 9 T HN 0.537 nan 8.240 nan 0.000 0.531 10 F N 0.537 120.436 119.950 -0.085 0.000 2.333 10 F HA 0.061 4.588 4.527 0.000 0.000 0.300 10 F C 1.093 176.585 175.800 -0.514 0.000 1.083 10 F CA 1.270 59.056 58.000 -0.356 0.000 1.395 10 F CB -0.199 38.444 39.000 -0.594 0.000 1.056 10 F HN 0.518 nan 8.300 nan 0.000 0.529 11 F N -0.262 119.748 119.950 0.101 0.000 2.731 11 F HA 0.203 4.730 4.527 0.000 0.000 0.298 11 F C 1.134 176.932 175.800 -0.003 0.000 1.106 11 F CA -0.272 57.739 58.000 0.018 0.000 1.329 11 F CB -0.642 38.418 39.000 0.099 0.000 1.100 11 F HN -0.215 nan 8.300 nan 0.000 0.592 12 Q N 1.219 121.110 119.800 0.153 0.000 2.394 12 Q HA 0.257 4.597 4.340 0.001 0.000 0.248 12 Q C -0.199 175.860 176.000 0.100 0.000 0.992 12 Q CA 0.140 56.021 55.803 0.130 0.000 0.888 12 Q CB 1.090 29.907 28.738 0.132 0.000 1.257 12 Q HN 0.156 nan 8.270 nan 0.000 0.462 13 K N 1.274 121.732 120.400 0.097 0.000 2.295 13 K HA 0.463 4.783 4.320 0.001 0.000 0.239 13 K C -2.457 174.202 176.600 0.098 0.000 0.991 13 K CA -2.134 54.190 56.287 0.062 0.000 0.845 13 K CB 1.150 33.674 32.500 0.040 0.000 1.197 13 K HN 0.349 nan 8.250 nan 0.000 0.441 14 P HA 0.010 nan 4.420 nan 0.000 0.264 14 P C -0.369 176.977 177.300 0.078 0.000 1.193 14 P CA 0.200 63.344 63.100 0.074 0.000 0.763 14 P CB 0.582 32.293 31.700 0.018 0.000 0.810 15 E N 1.263 121.527 120.200 0.106 0.000 2.169 15 E HA -0.254 4.097 4.350 0.001 0.000 0.202 15 E C 1.581 178.204 176.600 0.039 0.000 1.016 15 E CA 2.228 58.666 56.400 0.065 0.000 0.817 15 E CB -0.674 29.065 29.700 0.065 0.000 0.736 15 E HN 0.541 nan 8.360 nan 0.000 0.462 16 S N -0.533 115.188 115.700 0.035 0.000 2.603 16 S HA 0.053 4.523 4.470 0.001 0.000 0.220 16 S C 0.803 175.413 174.600 0.016 0.000 0.967 16 S CA -0.526 57.686 58.200 0.021 0.000 0.920 16 S CB -0.577 62.633 63.200 0.017 0.000 0.773 16 S HN 0.210 nan 8.310 nan 0.000 0.529 17 C N 2.802 122.113 119.300 0.019 0.000 2.692 17 C HA 0.530 4.990 4.460 0.001 0.000 0.409 17 C C 0.662 175.658 174.990 0.009 0.000 1.284 17 C CA -0.197 58.828 59.018 0.013 0.000 1.909 17 C CB -0.533 27.216 27.740 0.015 0.000 2.713 17 C HN 0.733 nan 8.230 nan 0.000 0.649 25 M N 2.200 121.831 119.600 0.051 0.000 2.184 25 M HA 0.267 4.747 4.480 0.001 0.000 0.296 25 M C 0.447 176.784 176.300 0.062 0.000 1.165 25 M CA 0.442 55.781 55.300 0.066 0.000 1.175 25 M CB 0.200 32.864 32.600 0.107 0.000 1.392 25 M HN 0.490 nan 8.290 nan 0.000 0.457 26 K N 1.233 121.667 120.400 0.057 0.000 2.211 26 K HA 0.519 4.839 4.320 0.001 0.000 0.275 26 K C -1.768 174.859 176.600 0.045 0.000 1.024 26 K CA -0.594 55.718 56.287 0.043 0.000 0.887 26 K CB 0.680 33.196 32.500 0.027 0.000 1.084 26 K HN 0.551 nan 8.250 nan 0.000 0.463 27 L N 5.221 126.460 121.223 0.027 0.000 2.353 27 L HA 0.341 4.682 4.340 0.001 0.000 0.270 27 L C -1.144 175.705 176.870 -0.035 0.000 1.003 27 L CA -0.388 54.453 54.840 0.003 0.000 0.862 27 L CB 0.940 42.986 42.059 -0.022 0.000 1.221 27 L HN 0.659 nan 8.230 nan 0.000 0.430 28 D N 4.386 124.772 120.400 -0.022 0.000 2.378 28 D HA 0.148 4.789 4.640 0.001 0.000 0.238 28 D C 0.453 176.711 176.300 -0.070 0.000 1.180 28 D CA 0.262 54.241 54.000 -0.035 0.000 0.895 28 D CB 0.866 41.655 40.800 -0.019 0.000 1.192 28 D HN 0.506 nan 8.370 nan 0.000 0.438 29 I N -2.723 117.803 120.570 -0.073 0.000 2.677 29 I HA 0.639 4.809 4.170 0.001 0.000 0.305 29 I C 0.746 176.815 176.117 -0.081 0.000 0.988 29 I CA -0.575 60.666 61.300 -0.099 0.000 1.260 29 I CB 0.218 38.166 38.000 -0.087 0.000 1.410 29 I HN 0.552 nan 8.210 nan 0.000 0.523 30 G N 4.515 113.254 108.800 -0.102 0.000 2.719 30 G HA2 -0.072 3.888 3.960 0.001 0.000 0.686 30 G HA3 -0.072 3.888 3.960 0.001 0.000 0.686 30 G C -1.157 173.704 174.900 -0.065 0.000 1.201 30 G CA -0.828 44.227 45.100 -0.074 0.000 0.768 30 G HN 0.773 nan 8.290 nan 0.000 0.629 31 I N 2.333 122.876 120.570 -0.045 0.000 2.354 31 I HA 0.307 4.477 4.170 0.001 0.000 0.286 31 I C 1.028 177.151 176.117 0.011 0.000 1.007 31 I CA -0.873 60.421 61.300 -0.010 0.000 1.167 31 I CB 1.260 39.272 38.000 0.020 0.000 1.320 31 I HN 0.429 nan 8.210 nan 0.000 0.458 32 I N 7.496 128.075 120.570 0.015 0.000 2.821 32 I HA -0.125 4.045 4.170 0.001 0.000 0.294 32 I C 0.642 176.773 176.117 0.023 0.000 1.210 32 I CA 0.511 61.822 61.300 0.017 0.000 1.430 32 I CB -0.136 37.876 38.000 0.020 0.000 1.356 32 I HN 0.709 nan 8.210 nan 0.000 0.563 33 N N 4.162 122.873 118.700 0.019 0.000 2.735 33 N HA -0.225 4.516 4.740 0.001 0.000 0.248 33 N C 1.091 176.618 175.510 0.029 0.000 1.083 33 N CA 1.223 54.286 53.050 0.021 0.000 0.703 33 N CB -0.864 37.635 38.487 0.019 0.000 1.005 33 N HN 0.783 nan 8.380 nan 0.000 0.550 34 E N 0.529 120.749 120.200 0.033 0.000 2.110 34 E HA -0.096 4.254 4.350 0.001 0.000 0.193 34 E C -0.063 176.562 176.600 0.041 0.000 0.988 34 E CA 0.826 57.255 56.400 0.049 0.000 0.804 34 E CB 0.028 29.758 29.700 0.049 0.000 0.745 34 E HN 0.493 nan 8.360 nan 0.000 0.458 35 N N 1.374 120.091 118.700 0.030 0.000 2.602 35 N HA 0.073 4.814 4.740 0.001 0.000 0.238 35 N C -1.081 174.442 175.510 0.021 0.000 1.084 35 N CA -0.097 52.968 53.050 0.025 0.000 0.952 35 N CB 0.876 39.375 38.487 0.020 0.000 1.244 35 N HN 0.105 nan 8.380 nan 0.000 0.512 36 Q N 2.150 121.962 119.800 0.021 0.000 2.429 36 Q HA 0.227 4.568 4.340 0.001 0.000 0.247 36 Q C -1.837 174.172 176.000 0.015 0.000 0.915 36 Q CA -0.640 55.173 55.803 0.017 0.000 0.971 36 Q CB 1.540 30.288 28.738 0.017 0.000 1.468 36 Q HN 0.440 nan 8.270 nan 0.000 0.439 37 R N 1.722 122.230 120.500 0.013 0.000 2.854 37 R HA 0.596 4.936 4.340 0.001 0.000 0.271 37 R C -0.966 175.342 176.300 0.013 0.000 0.996 37 R CA -0.697 55.410 56.100 0.011 0.000 0.961 37 R CB 2.305 32.612 30.300 0.011 0.000 1.182 37 R HN 0.502 nan 8.270 nan 0.000 0.479 38 V N 1.912 121.833 119.914 0.012 0.000 2.572 38 V HA 0.159 4.279 4.120 0.001 0.000 0.291 38 V C -0.470 175.639 176.094 0.025 0.000 1.039 38 V CA 0.597 62.908 62.300 0.019 0.000 1.055 38 V CB 1.425 33.258 31.823 0.018 0.000 0.969 38 V HN 0.701 nan 8.190 nan 0.000 0.482 39 S N 8.241 123.959 115.700 0.030 0.000 2.622 39 S HA 0.635 5.105 4.470 0.001 0.000 0.283 39 S C -0.637 173.989 174.600 0.043 0.000 1.197 39 S CA -0.751 57.468 58.200 0.032 0.000 1.146 39 S CB 0.076 63.292 63.200 0.025 0.000 1.007 39 S HN 0.797 nan 8.310 nan 0.000 0.478 40 M N 2.402 122.035 119.600 0.056 0.000 2.602 40 M HA 0.424 4.905 4.480 0.001 0.000 0.312 40 M C 0.268 176.607 176.300 0.064 0.000 1.181 40 M CA -0.727 54.617 55.300 0.074 0.000 0.910 40 M CB 2.173 34.843 32.600 0.116 0.000 1.723 40 M HN 0.388 nan 8.290 nan 0.000 0.459 41 S N 2.007 117.744 115.700 0.061 0.000 2.593 41 S HA 0.026 4.497 4.470 0.001 0.000 0.300 41 S C 0.157 174.776 174.600 0.032 0.000 1.267 41 S CA 0.153 58.377 58.200 0.039 0.000 1.065 41 S CB -0.062 63.159 63.200 0.034 0.000 0.807 41 S HN 0.495 nan 8.310 nan 0.000 0.499 42 R N 3.064 123.574 120.500 0.018 0.000 2.697 42 R HA -0.033 4.307 4.340 0.001 0.000 0.265 42 R C 0.734 177.026 176.300 -0.014 0.000 1.009 42 R CA 0.098 56.203 56.100 0.009 0.000 1.099 42 R CB -0.051 30.250 30.300 0.002 0.000 0.965 42 R HN 0.705 nan 8.270 nan 0.000 0.428 43 N N 1.625 120.312 118.700 -0.022 0.000 2.708 43 N HA -0.284 4.456 4.740 0.001 0.000 0.251 43 N C 0.789 176.211 175.510 -0.147 0.000 1.017 43 N CA 0.833 53.836 53.050 -0.078 0.000 0.742 43 N CB -0.860 37.580 38.487 -0.077 0.000 0.943 43 N HN 0.673 nan 8.380 nan 0.000 0.539 44 I N 0.867 121.368 120.570 -0.115 0.000 2.361 44 I HA -0.246 3.924 4.170 0.001 0.000 0.251 44 I C 2.254 178.039 176.117 -0.553 0.000 1.133 44 I CA 1.656 62.861 61.300 -0.157 0.000 1.413 44 I CB 0.112 38.142 38.000 0.049 0.000 1.073 44 I HN 0.199 nan 8.210 nan 0.000 0.424 45 E N 0.116 119.798 120.200 -0.865 0.000 2.511 45 E HA -0.066 4.284 4.350 0.001 0.000 0.196 45 E C 1.437 177.454 176.600 -0.970 0.000 1.066 45 E CA 0.767 56.089 56.400 -1.796 0.000 0.871 45 E CB 0.073 28.544 29.700 -2.048 0.000 0.863 45 E HN 0.446 nan 8.360 nan 0.000 0.520 46 S N 0.782 116.161 115.700 -0.535 0.000 2.591 46 S HA 0.178 4.648 4.470 0.001 0.000 0.235 46 S C 1.767 176.229 174.600 -0.230 0.000 1.074 46 S CA -0.152 57.856 58.200 -0.320 0.000 0.925 46 S CB 0.145 63.217 63.200 -0.213 0.000 0.818 46 S HN 0.158 nan 8.310 nan 0.000 0.535 47 R N 1.774 122.154 120.500 -0.201 0.000 2.328 47 R HA 0.162 4.502 4.340 0.001 0.000 0.207 47 R C 0.820 177.058 176.300 -0.103 0.000 1.056 47 R CA 0.165 56.191 56.100 -0.123 0.000 1.016 47 R CB -0.059 30.187 30.300 -0.089 0.000 0.872 47 R HN 0.208 nan 8.270 nan 0.000 0.471 48 S N -0.023 115.587 115.700 -0.150 0.000 2.584 48 S HA 0.022 4.492 4.470 0.001 0.000 0.273 48 S C 1.574 176.157 174.600 -0.028 0.000 1.311 48 S CA -0.418 57.747 58.200 -0.059 0.000 1.034 48 S CB 1.409 64.595 63.200 -0.023 0.000 0.939 48 S HN 0.343 nan 8.310 nan 0.000 0.513 49 T N 0.683 115.246 114.554 0.014 0.000 2.962 49 T HA -0.021 4.329 4.350 0.001 0.000 0.270 49 T C 0.754 175.473 174.700 0.031 0.000 1.088 49 T CA 0.946 63.056 62.100 0.015 0.000 1.127 49 T CB -0.523 68.359 68.868 0.022 0.000 0.883 49 T HN 0.710 nan 8.240 nan 0.000 0.493 50 S N 1.944 117.687 115.700 0.071 0.000 2.130 50 S HA 0.490 4.960 4.470 0.001 0.000 0.165 50 S C -2.910 171.799 174.600 0.182 0.000 1.677 50 S CA -1.571 56.693 58.200 0.108 0.000 1.227 50 S CB 1.140 64.412 63.200 0.121 0.000 1.115 50 S HN 0.270 nan 8.310 nan 0.000 0.452 51 P HA 0.382 nan 4.420 nan 0.000 0.272 51 P C -0.661 176.691 177.300 0.086 0.000 1.230 51 P CA -0.239 62.815 63.100 -0.076 0.000 0.788 51 P CB 0.363 31.969 31.700 -0.156 0.000 0.949 52 W N 0.102 121.309 121.300 -0.155 0.000 3.062 52 W HA 0.588 5.249 4.660 0.000 0.000 0.336 52 W C -1.224 175.135 176.519 -0.267 0.000 1.224 52 W CA -0.771 56.458 57.345 -0.194 0.000 1.159 52 W CB 0.296 29.626 29.460 -0.218 0.000 1.454 52 W HN 0.064 nan 8.180 nan 0.000 0.569 53 N N 0.512 119.251 118.700 0.065 0.000 2.472 53 N HA 0.396 5.137 4.740 0.001 0.000 0.289 53 N C -1.742 173.811 175.510 0.073 0.000 1.156 53 N CA -0.600 52.449 53.050 -0.001 0.000 0.940 53 N CB 0.753 39.266 38.487 0.044 0.000 1.200 53 N HN 0.406 nan 8.380 nan 0.000 0.511 54 Y N 0.025 120.419 120.300 0.156 0.000 2.328 54 Y HA 0.330 4.881 4.550 0.001 0.000 0.333 54 Y C 0.091 176.045 175.900 0.090 0.000 0.958 54 Y CA -0.615 57.576 58.100 0.152 0.000 1.167 54 Y CB 1.320 39.865 38.460 0.142 0.000 1.151 54 Y HN 0.263 nan 8.280 nan 0.000 0.470 55 T N 4.353 119.065 114.554 0.264 0.000 2.756 55 T HA 0.412 4.762 4.350 0.001 0.000 0.290 55 T C -0.539 174.233 174.700 0.119 0.000 0.985 55 T CA -0.511 61.679 62.100 0.151 0.000 0.955 55 T CB 0.405 69.340 68.868 0.112 0.000 0.930 55 T HN 0.244 nan 8.240 nan 0.000 0.451 56 V N 5.341 125.310 119.914 0.093 0.000 2.304 56 V HA 0.330 4.450 4.120 0.001 0.000 0.269 56 V C 0.995 177.147 176.094 0.096 0.000 1.036 56 V CA -0.909 61.436 62.300 0.075 0.000 0.840 56 V CB 0.540 32.396 31.823 0.055 0.000 1.036 56 V HN 1.046 nan 8.190 nan 0.000 0.466 57 T N 1.519 116.134 114.554 0.102 0.000 2.904 57 T HA 0.551 4.902 4.350 0.001 0.000 0.290 57 T C -0.869 173.965 174.700 0.222 0.000 1.018 57 T CA -0.558 61.622 62.100 0.133 0.000 1.075 57 T CB 1.516 70.434 68.868 0.083 0.000 0.986 57 T HN 0.751 nan 8.240 nan 0.000 0.523 58 W N 2.316 123.614 121.300 -0.005 0.000 3.132 58 W HA 0.500 5.160 4.660 0.000 0.000 0.337 58 W C -2.069 174.450 176.519 -0.001 0.000 1.082 58 W CA -0.613 56.729 57.345 -0.006 0.000 1.242 58 W CB 1.488 30.946 29.460 -0.003 0.000 1.354 58 W HN 0.757 nan 8.180 nan 0.000 0.461 59 D N 7.813 127.855 120.400 -0.596 0.000 2.502 59 D HA 0.329 4.970 4.640 0.001 0.000 0.249 59 D C -1.521 174.123 176.300 -1.094 0.000 1.092 59 D CA -2.221 51.357 54.000 -0.704 0.000 0.839 59 D CB 3.248 43.861 40.800 -0.312 0.000 1.264 59 D HN 0.181 nan 8.370 nan 0.000 0.511 60 P HA -0.048 nan 4.420 nan 0.000 0.217 60 P C 0.491 177.584 177.300 -0.346 0.000 1.151 60 P CA 0.577 63.208 63.100 -0.781 0.000 0.828 60 P CB 0.517 31.931 31.700 -0.477 0.000 0.788 61 N N 0.197 118.730 118.700 -0.278 0.000 2.375 61 N HA 0.043 4.784 4.740 0.001 0.000 0.220 61 N C 0.377 175.822 175.510 -0.108 0.000 1.170 61 N CA 0.165 53.124 53.050 -0.151 0.000 0.833 61 N CB -0.181 38.224 38.487 -0.136 0.000 1.069 61 N HN 0.283 nan 8.380 nan 0.000 0.479 62 R N 0.017 120.441 120.500 -0.126 0.000 2.651 62 R HA 0.222 4.562 4.340 0.001 0.000 0.278 62 R C -1.931 174.377 176.300 0.012 0.000 1.010 62 R CA -0.654 55.415 56.100 -0.052 0.000 0.896 62 R CB 1.142 31.377 30.300 -0.108 0.000 1.211 62 R HN -0.019 nan 8.270 nan 0.000 0.456 63 Y N 5.804 126.084 120.300 -0.033 0.000 2.328 63 Y HA 0.511 5.061 4.550 0.000 0.000 0.336 63 Y C -2.423 173.464 175.900 -0.021 0.000 0.960 63 Y CA -2.311 55.776 58.100 -0.023 0.000 1.134 63 Y CB 1.748 40.209 38.460 0.001 0.000 1.166 63 Y HN 0.519 nan 8.280 nan 0.000 0.464 64 P HA 0.115 nan 4.420 nan 0.000 0.274 64 P C 0.126 177.272 177.300 -0.257 0.000 1.237 64 P CA 0.070 62.773 63.100 -0.662 0.000 0.793 64 P CB 1.885 33.242 31.700 -0.571 0.000 0.977 65 S N 0.231 115.833 115.700 -0.163 0.000 2.356 65 S HA -0.111 4.360 4.470 0.001 0.000 0.223 65 S C 0.541 175.068 174.600 -0.122 0.000 1.032 65 S CA 1.261 59.347 58.200 -0.190 0.000 1.005 65 S CB -0.333 62.788 63.200 -0.132 0.000 0.867 65 S HN 0.555 nan 8.310 nan 0.000 0.449 66 E N 0.943 121.149 120.200 0.010 0.000 2.146 66 E HA 0.379 4.729 4.350 0.001 0.000 0.282 66 E C -1.481 175.113 176.600 -0.010 0.000 0.989 66 E CA -0.263 56.181 56.400 0.074 0.000 0.799 66 E CB 1.736 31.514 29.700 0.131 0.000 1.088 66 E HN -0.029 nan 8.360 nan 0.000 0.397 67 V N 4.675 124.588 119.914 -0.003 0.000 2.350 67 V HA 0.169 4.290 4.120 0.001 0.000 0.285 67 V C -0.155 175.936 176.094 -0.005 0.000 1.014 67 V CA -0.803 61.481 62.300 -0.026 0.000 0.831 67 V CB 1.531 33.335 31.823 -0.031 0.000 1.000 67 V HN 0.428 nan 8.190 nan 0.000 0.433 68 V N 5.472 125.368 119.914 -0.030 0.000 2.530 68 V HA 0.369 4.489 4.120 0.001 0.000 0.282 68 V C 0.017 176.130 176.094 0.033 0.000 1.048 68 V CA -0.440 61.846 62.300 -0.022 0.000 0.997 68 V CB 1.226 32.961 31.823 -0.147 0.000 0.987 68 V HN 0.760 nan 8.190 nan 0.000 0.477 69 Q N 2.924 122.781 119.800 0.095 0.000 2.330 69 Q HA 0.672 5.012 4.340 0.001 0.000 0.269 69 Q C -0.215 175.897 176.000 0.186 0.000 1.022 69 Q CA -0.321 55.541 55.803 0.100 0.000 0.796 69 Q CB 2.344 31.120 28.738 0.063 0.000 1.271 69 Q HN 0.886 nan 8.270 nan 0.000 0.450 70 A N 2.519 125.428 122.820 0.148 0.000 2.279 70 A HA 0.585 4.905 4.320 0.001 0.000 0.303 70 A C -0.510 177.095 177.584 0.036 0.000 1.108 70 A CA -0.328 51.780 52.037 0.119 0.000 0.830 70 A CB 0.988 19.893 19.000 -0.158 0.000 1.106 70 A HN 0.678 nan 8.150 nan 0.000 0.493 71 Q N 0.924 120.765 119.800 0.070 0.000 2.269 71 Q HA 0.383 4.724 4.340 0.001 0.000 0.263 71 Q C -1.423 174.636 176.000 0.098 0.000 0.983 71 Q CA -0.627 55.211 55.803 0.057 0.000 0.777 71 Q CB 1.390 30.165 28.738 0.062 0.000 1.273 71 Q HN 0.870 nan 8.270 nan 0.000 0.440 72 c N 2.997 121.640 118.600 0.071 0.000 2.563 72 c HA -0.002 4.568 4.570 0.001 0.000 0.411 72 c C 1.760 175.898 174.090 0.080 0.000 1.386 72 c CA 0.206 56.598 56.329 0.104 0.000 1.703 72 c CB -0.155 42.389 42.510 0.056 0.000 2.596 72 c HN 0.962 nan 8.230 nan 0.000 0.605 73 R N 1.232 121.779 120.500 0.078 0.000 2.161 73 R HA 0.063 4.404 4.340 0.001 0.000 0.213 73 R C 0.120 176.434 176.300 0.023 0.000 1.055 73 R CA 0.913 57.034 56.100 0.036 0.000 0.996 73 R CB 0.122 30.426 30.300 0.007 0.000 0.901 73 R HN 0.856 nan 8.270 nan 0.000 0.456 74 N N -1.802 116.915 118.700 0.028 0.000 2.571 74 N HA 0.138 4.878 4.740 0.001 0.000 0.273 74 N C -0.613 174.909 175.510 0.021 0.000 1.340 74 N CA -0.665 52.396 53.050 0.019 0.000 0.789 74 N CB 1.485 39.979 38.487 0.012 0.000 1.514 74 N HN -0.191 nan 8.380 nan 0.000 0.499 75 L N 0.189 121.420 121.223 0.014 0.000 2.127 75 L HA 0.414 4.754 4.340 0.001 0.000 0.203 75 L C 0.928 177.806 176.870 0.013 0.000 1.080 75 L CA 1.504 56.352 54.840 0.013 0.000 0.768 75 L CB -0.605 41.459 42.059 0.009 0.000 0.924 75 L HN 0.683 nan 8.230 nan 0.000 0.444 76 G N -2.225 106.583 108.800 0.012 0.000 2.671 76 G HA2 0.452 4.412 3.960 0.001 0.000 0.275 76 G HA3 0.452 4.412 3.960 0.001 0.000 0.275 76 G C -1.123 173.786 174.900 0.016 0.000 1.368 76 G CA -0.148 44.959 45.100 0.012 0.000 1.044 76 G HN 0.251 nan 8.290 nan 0.000 0.543 77 c N -0.416 118.193 118.600 0.015 0.000 2.470 77 c HA 0.676 5.246 4.570 0.001 0.000 0.341 77 c C 0.466 174.561 174.090 0.009 0.000 1.190 77 c CA -0.796 55.543 56.329 0.017 0.000 1.904 77 c CB 0.431 42.953 42.510 0.020 0.000 2.354 77 c HN 0.687 nan 8.230 nan 0.000 0.509 78 I N 1.553 122.126 120.570 0.005 0.000 2.385 78 I HA 0.516 4.686 4.170 0.001 0.000 0.294 78 I C -0.195 175.920 176.117 -0.002 0.000 0.988 78 I CA -0.196 61.102 61.300 -0.002 0.000 1.265 78 I CB 0.842 38.836 38.000 -0.011 0.000 1.388 78 I HN 0.797 nan 8.210 nan 0.000 0.480 79 N N 4.849 123.547 118.700 -0.003 0.000 2.495 79 N HA 0.409 5.150 4.740 0.001 0.000 0.294 79 N C 0.939 176.446 175.510 -0.006 0.000 1.276 79 N CA -0.205 52.844 53.050 -0.003 0.000 0.973 79 N CB 0.258 38.745 38.487 -0.001 0.000 1.143 79 N HN 0.735 nan 8.380 nan 0.000 0.589 80 A N -0.390 122.427 122.820 -0.005 0.000 1.884 80 A HA -0.287 4.033 4.320 0.001 0.000 0.219 80 A C 2.004 179.583 177.584 -0.008 0.000 1.197 80 A CA 2.183 54.216 52.037 -0.006 0.000 0.637 80 A CB -1.252 17.745 19.000 -0.005 0.000 0.827 80 A HN 0.719 nan 8.150 nan 0.000 0.450 81 Q N -1.810 117.986 119.800 -0.007 0.000 2.226 81 Q HA 0.186 4.526 4.340 0.001 0.000 0.204 81 Q C 1.380 177.374 176.000 -0.009 0.000 0.975 81 Q CA 1.439 57.238 55.803 -0.007 0.000 0.866 81 Q CB -0.292 28.442 28.738 -0.006 0.000 0.915 81 Q HN 1.219 nan 8.270 nan 0.000 0.440 82 G N -0.905 107.889 108.800 -0.010 0.000 2.135 82 G HA2 -0.166 3.795 3.960 0.001 0.000 0.183 82 G HA3 -0.166 3.795 3.960 0.001 0.000 0.183 82 G C -0.428 174.466 174.900 -0.010 0.000 1.004 82 G CA -0.376 44.717 45.100 -0.013 0.000 0.677 82 G HN 0.016 nan 8.290 nan 0.000 0.512 83 K N 0.740 121.136 120.400 -0.007 0.000 2.159 83 K HA 0.358 4.679 4.320 0.001 0.000 0.266 83 K C 0.155 176.753 176.600 -0.003 0.000 0.975 83 K CA -0.761 55.523 56.287 -0.005 0.000 0.865 83 K CB 1.831 34.328 32.500 -0.004 0.000 1.087 83 K HN 0.422 nan 8.250 nan 0.000 0.446 84 E N 2.680 122.879 120.200 -0.003 0.000 1.795 84 E HA -0.077 4.273 4.350 0.001 0.000 0.261 84 E C -0.756 175.845 176.600 0.001 0.000 1.238 84 E CA -0.162 56.238 56.400 -0.000 0.000 1.001 84 E CB 0.033 29.733 29.700 0.000 0.000 1.065 84 E HN 0.287 nan 8.360 nan 0.000 0.418 85 D N 4.435 124.836 120.400 0.002 0.000 2.342 85 D HA -0.041 4.600 4.640 0.001 0.000 0.260 85 D C 0.922 177.225 176.300 0.004 0.000 1.278 85 D CA -0.222 53.780 54.000 0.003 0.000 0.910 85 D CB 0.354 41.156 40.800 0.003 0.000 1.079 85 D HN 0.588 nan 8.370 nan 0.000 0.496 86 I N 1.021 121.593 120.570 0.004 0.000 3.752 86 I HA 0.083 4.254 4.170 0.001 0.000 0.313 86 I C 0.944 177.064 176.117 0.004 0.000 1.304 86 I CA -0.205 61.097 61.300 0.004 0.000 1.171 86 I CB -0.263 37.739 38.000 0.004 0.000 1.038 86 I HN 0.173 nan 8.210 nan 0.000 0.427 87 S N -0.119 115.583 115.700 0.004 0.000 2.528 87 S HA 0.311 4.782 4.470 0.001 0.000 0.219 87 S C 0.689 175.292 174.600 0.005 0.000 0.985 87 S CA -0.134 58.069 58.200 0.004 0.000 0.914 87 S CB -0.035 63.167 63.200 0.003 0.000 0.776 87 S HN 0.466 nan 8.310 nan 0.000 0.526 88 M N 1.332 120.935 119.600 0.006 0.000 2.598 88 M HA 0.442 4.923 4.480 0.001 0.000 0.317 88 M C -1.135 175.171 176.300 0.009 0.000 1.179 88 M CA -0.439 54.866 55.300 0.008 0.000 0.936 88 M CB 2.091 34.697 32.600 0.009 0.000 1.713 88 M HN 0.064 nan 8.290 nan 0.000 0.460 89 N N -0.417 118.289 118.700 0.010 0.000 2.272 89 N HA 0.358 5.098 4.740 0.001 0.000 0.305 89 N C -1.439 174.080 175.510 0.016 0.000 1.103 89 N CA -0.468 52.589 53.050 0.011 0.000 0.791 89 N CB 2.096 40.587 38.487 0.007 0.000 1.356 89 N HN 0.437 nan 8.380 nan 0.000 0.486 90 S N 1.324 117.036 115.700 0.020 0.000 2.416 90 S HA 0.372 4.842 4.470 0.001 0.000 0.287 90 S C -0.489 174.121 174.600 0.016 0.000 1.139 90 S CA -0.676 57.541 58.200 0.029 0.000 1.058 90 S CB -0.258 62.966 63.200 0.039 0.000 0.967 90 S HN 0.342 nan 8.310 nan 0.000 0.495 91 V N 3.763 123.680 119.914 0.006 0.000 2.769 91 V HA 0.818 4.938 4.120 0.001 0.000 0.312 91 V C -2.720 173.351 176.094 -0.039 0.000 1.061 91 V CA -2.798 59.494 62.300 -0.013 0.000 0.931 91 V CB 1.758 33.573 31.823 -0.014 0.000 1.010 91 V HN 0.551 nan 8.190 nan 0.000 0.433 92 P HA 0.502 nan 4.420 nan 0.000 0.277 92 P C -0.813 176.422 177.300 -0.110 0.000 1.240 92 P CA -0.263 62.774 63.100 -0.105 0.000 0.798 92 P CB 1.380 33.030 31.700 -0.084 0.000 0.979 93 I N 2.101 122.575 120.570 -0.160 0.000 2.362 93 I HA 0.270 4.440 4.170 0.001 0.000 0.289 93 I C 0.631 176.676 176.117 -0.120 0.000 0.994 93 I CA -0.525 60.697 61.300 -0.130 0.000 1.158 93 I CB 1.395 39.306 38.000 -0.148 0.000 1.315 93 I HN 0.180 nan 8.210 nan 0.000 0.451 94 Q N 5.043 124.795 119.800 -0.080 0.000 2.271 94 Q HA 0.404 4.744 4.340 0.001 0.000 0.258 94 Q C -0.892 175.076 176.000 -0.053 0.000 0.936 94 Q CA -0.770 54.995 55.803 -0.064 0.000 0.909 94 Q CB 2.404 31.113 28.738 -0.048 0.000 1.253 94 Q HN 0.380 nan 8.270 nan 0.000 0.440 95 Q N 2.279 122.050 119.800 -0.049 0.000 2.330 95 Q HA 0.175 4.516 4.340 0.001 0.000 0.269 95 Q C -1.453 174.527 176.000 -0.033 0.000 1.022 95 Q CA -0.425 55.355 55.803 -0.040 0.000 0.796 95 Q CB 1.582 30.296 28.738 -0.041 0.000 1.271 95 Q HN 0.574 nan 8.270 nan 0.000 0.450 96 E N 2.518 122.701 120.200 -0.028 0.000 2.259 96 E HA 0.456 4.806 4.350 0.001 0.000 0.281 96 E C -1.050 175.537 176.600 -0.023 0.000 1.027 96 E CA -0.034 56.352 56.400 -0.024 0.000 0.838 96 E CB 1.009 30.697 29.700 -0.021 0.000 1.066 96 E HN 0.637 nan 8.360 nan 0.000 0.401 97 T N 3.166 117.707 114.554 -0.021 0.000 2.812 97 T HA 0.479 4.829 4.350 0.001 0.000 0.294 97 T C -1.782 172.910 174.700 -0.013 0.000 1.159 97 T CA -0.717 61.371 62.100 -0.019 0.000 1.008 97 T CB 1.030 69.882 68.868 -0.026 0.000 1.289 97 T HN 0.304 nan 8.240 nan 0.000 0.514 98 L N 2.773 123.993 121.223 -0.006 0.000 2.346 98 L HA 0.818 5.158 4.340 0.001 0.000 0.276 98 L C -0.520 176.354 176.870 0.008 0.000 1.006 98 L CA -0.588 54.257 54.840 0.008 0.000 0.817 98 L CB 1.455 43.531 42.059 0.028 0.000 1.272 98 L HN 0.617 nan 8.230 nan 0.000 0.421 99 V N 1.714 121.635 119.914 0.013 0.000 3.007 99 V HA 0.783 4.904 4.120 0.001 0.000 0.311 99 V C -0.839 175.292 176.094 0.062 0.000 1.120 99 V CA -0.862 61.449 62.300 0.018 0.000 0.980 99 V CB 2.044 33.853 31.823 -0.024 0.000 1.033 99 V HN 0.318 nan 8.190 nan 0.000 0.429 100 V N 3.010 123.002 119.914 0.130 0.000 2.407 100 V HA 0.601 4.722 4.120 0.001 0.000 0.278 100 V C 0.239 176.420 176.094 0.145 0.000 1.037 100 V CA -0.478 61.918 62.300 0.160 0.000 0.900 100 V CB 1.138 33.094 31.823 0.222 0.000 0.983 100 V HN 1.052 nan 8.190 nan 0.000 0.459 101 R N 3.808 124.369 120.500 0.101 0.000 2.294 101 R HA 0.480 4.820 4.340 0.001 0.000 0.319 101 R C -0.071 176.238 176.300 0.015 0.000 0.984 101 R CA -0.613 55.508 56.100 0.035 0.000 0.861 101 R CB 0.921 31.205 30.300 -0.026 0.000 1.104 101 R HN 0.766 nan 8.270 nan 0.000 0.451 102 R N 3.474 123.947 120.500 -0.046 0.000 2.340 102 R HA 0.199 4.539 4.340 0.001 0.000 0.300 102 R C -0.721 175.405 176.300 -0.290 0.000 1.069 102 R CA -0.027 55.922 56.100 -0.252 0.000 0.984 102 R CB 0.679 30.887 30.300 -0.155 0.000 1.003 102 R HN 0.572 nan 8.270 nan 0.000 0.459 103 K N 1.827 121.986 120.400 -0.401 0.000 2.400 103 K HA 0.361 4.682 4.320 0.001 0.000 0.246 103 K C -0.710 175.726 176.600 -0.274 0.000 0.995 103 K CA -0.909 55.153 56.287 -0.376 0.000 0.840 103 K CB 1.607 33.834 32.500 -0.455 0.000 1.293 103 K HN 0.734 nan 8.250 nan 0.000 0.445 104 H N -0.601 118.378 119.070 -0.151 0.000 1.452 104 H HA -0.234 4.323 4.556 0.000 0.000 0.090 104 H C -0.555 174.703 175.328 -0.117 0.000 2.327 104 H CA 1.353 57.330 56.048 -0.118 0.000 1.901 104 H CB -0.549 29.145 29.762 -0.113 0.000 2.257 104 H HN 0.631 nan 8.280 nan 0.000 0.961 105 Q N 0.486 120.326 119.800 0.066 0.000 2.511 105 Q HA 0.461 4.801 4.340 0.001 0.000 0.289 105 Q C 0.851 176.849 176.000 -0.003 0.000 1.021 105 Q CA -0.547 55.259 55.803 0.005 0.000 0.785 105 Q CB 2.424 31.165 28.738 0.005 0.000 1.472 105 Q HN 1.310 nan 8.270 nan 0.000 0.411 106 G N 0.745 109.543 108.800 -0.003 0.000 2.665 106 G HA2 -0.420 3.541 3.960 0.001 0.000 0.326 106 G HA3 -0.420 3.541 3.960 0.001 0.000 0.326 106 G C 0.906 175.806 174.900 0.001 0.000 1.231 106 G CA 1.030 46.131 45.100 0.001 0.000 0.992 106 G HN 0.854 nan 8.290 nan 0.000 0.549 107 C N 0.260 119.557 119.300 -0.004 0.000 2.457 107 C HA 0.260 4.720 4.460 0.001 0.000 0.278 107 C C 3.144 178.122 174.990 -0.019 0.000 1.309 107 C CA 1.550 60.565 59.018 -0.005 0.000 1.735 107 C CB -1.007 26.727 27.740 -0.009 0.000 1.992 107 C HN 0.638 nan 8.230 nan 0.000 0.493 108 S N 0.416 116.092 115.700 -0.040 0.000 2.727 108 S HA 0.021 4.492 4.470 0.001 0.000 0.226 108 S C 0.582 175.136 174.600 -0.076 0.000 0.963 108 S CA -0.015 58.133 58.200 -0.087 0.000 0.950 108 S CB -0.490 62.631 63.200 -0.133 0.000 0.779 108 S HN 0.447 nan 8.310 nan 0.000 0.532 109 V N 1.798 121.685 119.914 -0.045 0.000 2.617 109 V HA 0.207 4.327 4.120 0.001 0.000 0.304 109 V C 0.223 176.233 176.094 -0.140 0.000 1.040 109 V CA 0.570 62.804 62.300 -0.110 0.000 1.149 109 V CB 1.319 33.080 31.823 -0.103 0.000 0.914 109 V HN 0.311 nan 8.190 nan 0.000 0.487 110 S N 5.305 120.846 115.700 -0.266 0.000 2.599 110 S HA 0.829 5.299 4.470 0.001 0.000 0.287 110 S C -1.303 172.945 174.600 -0.586 0.000 1.105 110 S CA -0.542 57.552 58.200 -0.176 0.000 0.899 110 S CB 1.281 64.551 63.200 0.117 0.000 1.100 110 S HN 0.521 nan 8.310 nan 0.000 0.482 111 F N 1.582 121.543 119.950 0.018 0.000 2.556 111 F HA 0.568 5.095 4.527 0.001 0.000 0.314 111 F C 0.157 175.939 175.800 -0.030 0.000 1.106 111 F CA -0.536 57.458 58.000 -0.011 0.000 0.911 111 F CB 2.110 41.101 39.000 -0.015 0.000 1.190 111 F HN 0.457 nan 8.300 nan 0.000 0.448 112 Q N 3.046 122.911 119.800 0.107 0.000 2.347 112 Q HA 0.601 4.941 4.340 0.001 0.000 0.271 112 Q C -1.524 174.486 176.000 0.017 0.000 1.064 112 Q CA -0.821 54.993 55.803 0.018 0.000 0.800 112 Q CB 2.322 31.040 28.738 -0.034 0.000 1.304 112 Q HN 0.702 nan 8.270 nan 0.000 0.438 113 L N 2.390 123.592 121.223 -0.034 0.000 2.371 113 L HA 0.407 4.747 4.340 0.001 0.000 0.272 113 L C 0.021 176.875 176.870 -0.026 0.000 1.124 113 L CA 0.133 54.960 54.840 -0.022 0.000 0.816 113 L CB 0.863 42.887 42.059 -0.059 0.000 1.129 113 L HN 0.617 nan 8.230 nan 0.000 0.448 114 E N 3.174 123.371 120.200 -0.005 0.000 2.263 114 E HA 0.221 4.571 4.350 0.001 0.000 0.268 114 E C -1.271 175.324 176.600 -0.008 0.000 0.884 114 E CA -0.866 55.526 56.400 -0.013 0.000 0.766 114 E CB 1.812 31.502 29.700 -0.017 0.000 1.196 114 E HN 0.385 nan 8.360 nan 0.000 0.416 115 K N 3.671 124.066 120.400 -0.009 0.000 2.285 115 K HA 0.272 4.592 4.320 0.001 0.000 0.286 115 K C -0.803 175.790 176.600 -0.013 0.000 1.072 115 K CA -0.438 55.845 56.287 -0.008 0.000 0.913 115 K CB 1.123 33.620 32.500 -0.004 0.000 1.067 115 K HN 0.328 nan 8.250 nan 0.000 0.479 116 V N 5.189 125.093 119.914 -0.016 0.000 2.656 116 V HA 0.477 4.597 4.120 0.001 0.000 0.307 116 V C -1.097 174.985 176.094 -0.020 0.000 1.051 116 V CA -0.941 61.348 62.300 -0.019 0.000 0.893 116 V CB 1.499 33.308 31.823 -0.022 0.000 0.999 116 V HN 0.685 nan 8.190 nan 0.000 0.426 117 L N 6.209 127.421 121.223 -0.019 0.000 2.260 117 L HA 0.547 4.887 4.340 0.001 0.000 0.289 117 L C -0.409 176.447 176.870 -0.023 0.000 1.057 117 L CA -0.596 54.231 54.840 -0.021 0.000 0.811 117 L CB 1.490 43.537 42.059 -0.020 0.000 1.184 117 L HN 0.500 nan 8.230 nan 0.000 0.429 118 V N 2.409 122.306 119.914 -0.028 0.000 2.394 118 V HA 0.204 4.324 4.120 0.001 0.000 0.282 118 V C 0.514 176.583 176.094 -0.042 0.000 1.031 118 V CA -0.401 61.882 62.300 -0.029 0.000 0.881 118 V CB 1.683 33.487 31.823 -0.031 0.000 0.982 118 V HN 0.676 nan 8.190 nan 0.000 0.451 119 T N 4.875 119.405 114.554 -0.041 0.000 2.782 119 T HA 0.173 4.524 4.350 0.001 0.000 0.298 119 T C 1.174 175.813 174.700 -0.101 0.000 0.944 119 T CA -0.232 61.821 62.100 -0.078 0.000 1.001 119 T CB 0.855 69.682 68.868 -0.069 0.000 0.932 119 T HN 0.490 nan 8.240 nan 0.000 0.524 120 V N 2.682 122.509 119.914 -0.144 0.000 2.667 120 V HA 0.301 4.421 4.120 0.001 0.000 0.252 120 V C 1.458 177.315 176.094 -0.395 0.000 1.065 120 V CA 1.062 63.270 62.300 -0.154 0.000 1.083 120 V CB -1.132 30.618 31.823 -0.122 0.000 0.692 120 V HN 0.989 nan 8.190 nan 0.000 0.468 121 G N -1.904 106.474 108.800 -0.704 0.000 2.317 121 G HA2 0.345 4.306 3.960 0.001 0.000 0.293 121 G HA3 0.345 4.306 3.960 0.001 0.000 0.293 121 G C -1.709 172.594 174.900 -0.996 0.000 1.287 121 G CA -0.011 44.093 45.100 -1.660 0.000 0.850 121 G HN 0.142 nan 8.290 nan 0.000 0.515 122 c N -0.682 117.351 118.600 -0.945 0.000 2.707 122 c HA 0.945 5.515 4.570 0.001 0.000 0.313 122 c C 0.612 174.693 174.090 -0.015 0.000 1.209 122 c CA -0.453 55.739 56.329 -0.229 0.000 1.635 122 c CB 1.387 43.907 42.510 0.017 0.000 2.206 122 c HN 0.998 nan 8.230 nan 0.000 0.485 123 T N -0.432 114.120 114.554 -0.003 0.000 2.927 123 T HA 0.591 4.941 4.350 0.001 0.000 0.286 123 T C -0.955 173.771 174.700 0.044 0.000 1.040 123 T CA -0.295 61.829 62.100 0.040 0.000 1.010 123 T CB 1.254 70.126 68.868 0.005 0.000 1.177 123 T HN 0.926 nan 8.240 nan 0.000 0.546 124 c N 3.899 122.525 118.600 0.043 0.000 2.319 124 c HA 0.850 5.420 4.570 0.001 0.000 0.323 124 c C -0.199 173.903 174.090 0.020 0.000 1.277 124 c CA -0.442 55.906 56.329 0.033 0.000 1.517 124 c CB -1.214 41.318 42.510 0.036 0.000 2.206 124 c HN 0.721 nan 8.230 nan 0.000 0.486 125 V N 4.320 124.242 119.914 0.013 0.000 3.093 125 V HA 0.988 5.108 4.120 0.001 0.000 0.320 125 V C 0.076 176.174 176.094 0.008 0.000 1.093 125 V CA -0.005 62.300 62.300 0.008 0.000 1.016 125 V CB 1.427 33.252 31.823 0.003 0.000 1.096 125 V HN 1.030 nan 8.190 nan 0.000 0.452 126 T N -1.506 113.051 114.554 0.006 0.000 2.754 126 T HA 0.626 4.976 4.350 0.001 0.000 0.296 126 T C -2.215 172.487 174.700 0.003 0.000 1.205 126 T CA -0.860 61.243 62.100 0.005 0.000 1.009 126 T CB 1.169 70.041 68.868 0.006 0.000 1.368 126 T HN 0.528 nan 8.240 nan 0.000 0.509 127 P HA 0.133 nan 4.420 nan 0.000 0.220 127 P C 0.217 177.518 177.300 0.002 0.000 1.148 127 P CA 0.447 63.548 63.100 0.002 0.000 0.803 127 P CB -0.327 31.374 31.700 0.002 0.000 0.782 128 V N 1.087 121.003 119.914 0.002 0.000 2.686 128 V HA 0.142 4.263 4.120 0.001 0.000 0.295 128 V C 1.291 177.386 176.094 0.002 0.000 1.057 128 V CA -0.737 61.564 62.300 0.002 0.000 1.012 128 V CB 0.991 32.815 31.823 0.002 0.000 1.006 128 V HN -0.014 nan 8.190 nan 0.000 0.477 129 I N -0.601 119.970 120.570 0.001 0.000 3.832 129 I HA 0.384 4.555 4.170 0.001 0.000 0.324 129 I C 1.033 177.151 176.117 0.002 0.000 1.447 129 I CA -0.204 61.097 61.300 0.001 0.000 1.242 129 I CB -1.281 36.719 38.000 0.000 0.000 1.212 129 I HN 0.830 nan 8.210 nan 0.000 0.415 130 H N 0.000 119.071 119.070 0.002 0.000 2.539 130 H HA 0.000 4.556 4.556 0.001 0.000 0.296 130 H CA 0.000 56.050 56.048 0.003 0.000 1.023 130 H CB 0.000 29.764 29.762 0.003 0.000 1.292 130 H HN 0.000 nan 8.280 nan 0.000 0.496