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 2j28_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 R N -0.853 119.650 120.500 0.004 0.000 2.854 2 R HA 0.689 5.029 4.340 -0.001 0.000 0.271 2 R C 0.052 176.356 176.300 0.005 0.000 0.994 2 R CA 0.044 56.146 56.100 0.004 0.000 0.945 2 R CB 2.271 32.573 30.300 0.004 0.000 1.194 2 R HN 0.106 nan 8.270 nan 0.000 0.476 3 V N 0.161 120.078 119.914 0.005 0.000 4.397 3 V HA -0.021 4.098 4.120 -0.001 0.000 0.158 3 V C -0.314 175.785 176.094 0.007 0.000 1.309 3 V CA -0.099 62.205 62.300 0.007 0.000 1.184 3 V CB -0.215 31.613 31.823 0.008 0.000 1.330 3 V HN 0.911 nan 8.190 nan 0.000 0.607 4 K N 3.238 123.642 120.400 0.006 0.000 3.100 4 K HA -0.287 4.033 4.320 -0.001 0.000 0.261 4 K C 0.183 176.787 176.600 0.007 0.000 0.920 4 K CA 1.125 57.415 56.287 0.005 0.000 0.683 4 K CB -1.899 30.603 32.500 0.003 0.000 1.349 4 K HN 0.876 nan 8.250 nan 0.000 0.473 5 R N -0.276 120.230 120.500 0.011 0.000 2.526 5 R HA 0.107 4.446 4.340 -0.001 0.000 0.319 5 R C 0.889 177.199 176.300 0.015 0.000 0.888 5 R CA 0.735 56.845 56.100 0.016 0.000 1.127 5 R CB 0.181 30.494 30.300 0.021 0.000 0.888 5 R HN 0.462 nan 8.270 nan 0.000 0.410 6 G N 1.711 110.521 108.800 0.017 0.000 3.408 6 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.214 6 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.214 6 G C 0.648 175.561 174.900 0.022 0.000 1.557 6 G CA 0.233 45.342 45.100 0.016 0.000 0.801 6 G HN 0.404 nan 8.290 nan 0.000 0.883 7 V N 1.324 121.249 119.914 0.018 0.000 2.427 7 V HA 0.020 4.140 4.120 -0.001 0.000 0.248 7 V C 2.550 178.659 176.094 0.025 0.000 1.051 7 V CA 2.138 64.450 62.300 0.019 0.000 1.048 7 V CB -0.313 31.518 31.823 0.014 0.000 0.666 7 V HN 0.339 nan 8.190 nan 0.000 0.456 8 I N 0.729 121.314 120.570 0.025 0.000 2.193 8 I HA -0.069 4.101 4.170 -0.001 0.000 0.240 8 I C 2.717 178.861 176.117 0.044 0.000 1.084 8 I CA 1.710 63.027 61.300 0.029 0.000 1.365 8 I CB -0.818 37.198 38.000 0.027 0.000 1.064 8 I HN 0.328 nan 8.210 nan 0.000 0.410 9 A N 0.576 123.427 122.820 0.052 0.000 1.849 9 A HA -0.331 3.989 4.320 -0.001 0.000 0.217 9 A C 2.448 180.097 177.584 0.108 0.000 1.202 9 A CA 2.492 54.576 52.037 0.079 0.000 0.629 9 A CB -0.906 18.132 19.000 0.063 0.000 0.834 9 A HN 0.369 nan 8.150 nan 0.000 0.447 10 R N -0.447 120.106 120.500 0.089 0.000 2.103 10 R HA -0.167 4.173 4.340 -0.001 0.000 0.242 10 R C 2.269 178.623 176.300 0.090 0.000 1.142 10 R CA 1.884 58.047 56.100 0.106 0.000 0.960 10 R CB -0.527 29.813 30.300 0.066 0.000 0.858 10 R HN 0.479 nan 8.270 nan 0.000 0.439 11 A N 1.000 123.853 122.820 0.055 0.000 1.865 11 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 11 A C 2.094 179.691 177.584 0.022 0.000 1.191 11 A CA 1.800 53.854 52.037 0.030 0.000 0.623 11 A CB -0.721 18.291 19.000 0.019 0.000 0.826 11 A HN 0.454 nan 8.150 nan 0.000 0.444 12 R N -0.523 120.001 120.500 0.040 0.000 2.143 12 R HA -0.243 4.096 4.340 -0.001 0.000 0.239 12 R C 2.104 178.390 176.300 -0.023 0.000 1.126 12 R CA 2.662 58.780 56.100 0.029 0.000 0.927 12 R CB -1.093 29.258 30.300 0.085 0.000 0.860 12 R HN 0.738 nan 8.270 nan 0.000 0.433 13 H N -0.633 118.336 119.070 -0.168 0.000 2.502 13 H HA 0.010 4.566 4.556 -0.001 0.000 0.283 13 H C 1.809 176.997 175.328 -0.234 0.000 1.015 13 H CA 0.960 56.783 56.048 -0.374 0.000 1.298 13 H CB 0.195 29.453 29.762 -0.841 0.000 1.411 13 H HN 0.290 nan 8.280 nan 0.000 0.556 14 K N 1.493 121.886 120.400 -0.012 0.000 2.160 14 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 14 K C 1.837 178.389 176.600 -0.081 0.000 1.047 14 K CA 1.289 57.563 56.287 -0.021 0.000 0.930 14 K CB 0.167 32.672 32.500 0.009 0.000 0.720 14 K HN 0.249 nan 8.250 nan 0.000 0.450 15 K N 0.421 120.751 120.400 -0.117 0.000 2.097 15 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 15 K C 2.117 178.609 176.600 -0.180 0.000 1.049 15 K CA 1.684 57.892 56.287 -0.132 0.000 0.933 15 K CB -0.225 32.191 32.500 -0.140 0.000 0.717 15 K HN 0.398 nan 8.250 nan 0.000 0.442 16 I N -2.017 118.379 120.570 -0.290 0.000 2.716 16 I HA -0.080 4.090 4.170 -0.001 0.000 0.259 16 I C 1.373 177.377 176.117 -0.189 0.000 1.172 16 I CA 0.863 61.968 61.300 -0.326 0.000 1.478 16 I CB 0.071 37.673 38.000 -0.663 0.000 1.104 16 I HN -0.104 nan 8.210 nan 0.000 0.439 17 L N 1.277 122.412 121.223 -0.147 0.000 2.418 17 L HA 0.046 4.385 4.340 -0.001 0.000 0.218 17 L C 2.308 179.146 176.870 -0.054 0.000 1.125 17 L CA 1.269 56.074 54.840 -0.059 0.000 0.835 17 L CB -0.744 41.311 42.059 -0.007 0.000 0.953 17 L HN 0.276 nan 8.230 nan 0.000 0.454 18 K N -0.205 120.153 120.400 -0.070 0.000 2.076 18 K HA -0.055 4.265 4.320 -0.001 0.000 0.204 18 K C 1.452 178.008 176.600 -0.074 0.000 1.051 18 K CA 1.169 57.419 56.287 -0.061 0.000 0.949 18 K CB 0.054 32.520 32.500 -0.057 0.000 0.726 18 K HN 0.099 nan 8.250 nan 0.000 0.443 19 Q N 0.272 120.026 119.800 -0.077 0.000 2.247 19 Q HA 0.230 4.569 4.340 -0.001 0.000 0.234 19 Q C 0.759 176.707 176.000 -0.086 0.000 0.899 19 Q CA 0.504 56.265 55.803 -0.071 0.000 0.951 19 Q CB 0.503 29.214 28.738 -0.045 0.000 1.057 19 Q HN 0.397 nan 8.270 nan 0.000 0.444 20 A N 0.920 123.666 122.820 -0.124 0.000 2.209 20 A HA -0.068 4.251 4.320 -0.001 0.000 0.212 20 A C 1.007 178.210 177.584 -0.634 0.000 1.158 20 A CA 0.060 51.986 52.037 -0.184 0.000 0.742 20 A CB -0.023 18.929 19.000 -0.081 0.000 0.790 20 A HN 0.152 nan 8.150 nan 0.000 0.472 21 K N -0.280 119.845 120.400 -0.459 0.000 3.585 21 K HA -0.216 4.104 4.320 -0.001 0.000 0.272 21 K C 0.762 177.022 176.600 -0.566 0.000 0.828 21 K CA 0.834 56.841 56.287 -0.467 0.000 0.631 21 K CB -2.238 30.023 32.500 -0.398 0.000 1.636 21 K HN 1.337 nan 8.250 nan 0.000 0.448 22 G N 0.551 109.129 108.800 -0.371 0.000 2.247 22 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.265 22 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.265 22 G C 0.322 175.126 174.900 -0.159 0.000 0.861 22 G CA 0.585 45.562 45.100 -0.205 0.000 1.289 22 G HN 0.396 nan 8.290 nan 0.000 0.403 23 Y N -0.520 119.820 120.300 0.067 0.000 2.965 23 Y HA 0.558 5.108 4.550 -0.001 0.000 0.497 23 Y C 0.852 176.857 175.900 0.176 0.000 1.444 23 Y CA -0.804 57.354 58.100 0.097 0.000 2.064 23 Y CB -0.122 38.388 38.460 0.083 0.000 1.739 23 Y HN 0.401 nan 8.280 nan 0.000 0.690 24 Y N 1.218 121.655 120.300 0.229 0.000 2.328 24 Y HA 0.499 5.049 4.550 -0.001 0.000 0.333 24 Y C 0.594 176.552 175.900 0.096 0.000 0.958 24 Y CA -0.969 57.202 58.100 0.118 0.000 1.167 24 Y CB 0.700 39.209 38.460 0.083 0.000 1.151 24 Y HN 0.712 nan 8.280 nan 0.000 0.470 25 G N 4.398 113.194 108.800 -0.006 0.000 2.672 25 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.324 25 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.324 25 G C 1.387 176.229 174.900 -0.096 0.000 1.286 25 G CA 1.414 46.402 45.100 -0.187 0.000 1.004 25 G HN 1.479 nan 8.290 nan 0.000 0.548 26 A N -0.569 122.165 122.820 -0.144 0.000 2.009 26 A HA -0.190 4.130 4.320 -0.001 0.000 0.222 26 A C 2.446 180.037 177.584 0.012 0.000 1.175 26 A CA 2.631 54.638 52.037 -0.050 0.000 0.651 26 A CB -0.550 18.412 19.000 -0.064 0.000 0.815 26 A HN 0.698 nan 8.150 nan 0.000 0.459 27 R N -0.347 120.159 120.500 0.009 0.000 2.127 27 R HA -0.131 4.209 4.340 -0.001 0.000 0.238 27 R C 1.715 178.132 176.300 0.196 0.000 1.134 27 R CA 1.732 57.888 56.100 0.094 0.000 0.975 27 R CB -0.140 30.230 30.300 0.118 0.000 0.865 27 R HN 0.726 nan 8.270 nan 0.000 0.447 28 S N -1.461 114.341 115.700 0.170 0.000 2.701 28 S HA 0.272 4.742 4.470 -0.001 0.000 0.242 28 S C 1.138 175.788 174.600 0.083 0.000 1.025 28 S CA -0.716 57.570 58.200 0.142 0.000 1.016 28 S CB 0.691 63.953 63.200 0.103 0.000 0.977 28 S HN 0.086 nan 8.310 nan 0.000 0.546 29 R N 0.852 121.397 120.500 0.075 0.000 2.257 29 R HA 0.405 4.744 4.340 -0.001 0.000 0.195 29 R C 1.432 177.781 176.300 0.081 0.000 0.921 29 R CA 0.508 56.644 56.100 0.060 0.000 1.069 29 R CB -0.764 29.555 30.300 0.032 0.000 1.115 29 R HN 0.349 nan 8.270 nan 0.000 0.571 30 V N -0.442 119.533 119.914 0.100 0.000 2.337 30 V HA -0.005 4.114 4.120 -0.001 0.000 0.182 30 V C 1.461 177.720 176.094 0.276 0.000 1.020 30 V CA 1.671 64.058 62.300 0.145 0.000 1.223 30 V CB -0.330 31.571 31.823 0.130 0.000 0.750 30 V HN 0.333 nan 8.190 nan 0.000 0.463 31 Y N -1.096 119.273 120.300 0.115 0.000 2.744 31 Y HA 0.086 4.635 4.550 -0.001 0.000 0.287 31 Y C 2.020 178.103 175.900 0.305 0.000 0.926 31 Y CA 0.563 58.789 58.100 0.211 0.000 1.131 31 Y CB -0.366 38.147 38.460 0.089 0.000 1.372 31 Y HN 0.110 nan 8.280 nan 0.000 0.519 32 R N 0.792 121.592 120.500 0.500 0.000 2.119 32 R HA 0.043 4.382 4.340 -0.001 0.000 0.222 32 R C 0.805 177.270 176.300 0.275 0.000 1.088 32 R CA 1.854 58.196 56.100 0.403 0.000 0.984 32 R CB -0.102 30.360 30.300 0.271 0.000 0.884 32 R HN 0.306 nan 8.270 nan 0.000 0.447 33 V N 0.977 121.009 119.914 0.197 0.000 2.951 33 V HA 0.053 4.172 4.120 -0.001 0.000 0.255 33 V C 2.452 178.621 176.094 0.126 0.000 1.088 33 V CA 1.158 63.534 62.300 0.127 0.000 1.109 33 V CB 0.001 31.870 31.823 0.076 0.000 0.724 33 V HN 0.434 nan 8.190 nan 0.000 0.471 34 A N 0.086 122.994 122.820 0.147 0.000 1.933 34 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 34 A C 2.033 179.666 177.584 0.082 0.000 1.175 34 A CA 1.542 53.639 52.037 0.100 0.000 0.628 34 A CB -0.626 18.404 19.000 0.050 0.000 0.814 34 A HN 0.405 nan 8.150 nan 0.000 0.444 35 F N 1.224 121.150 119.950 -0.039 0.000 2.025 35 F HA -0.239 4.287 4.527 -0.001 0.000 0.297 35 F C 2.694 178.466 175.800 -0.047 0.000 1.132 35 F CA 2.124 60.076 58.000 -0.079 0.000 1.191 35 F CB -0.736 38.252 39.000 -0.021 0.000 0.963 35 F HN 0.447 nan 8.300 nan 0.000 0.481 36 Q N -0.108 119.826 119.800 0.224 0.000 2.541 36 Q HA 0.013 4.352 4.340 -0.001 0.000 0.215 36 Q C 1.808 177.817 176.000 0.015 0.000 0.977 36 Q CA 0.746 56.594 55.803 0.075 0.000 0.934 36 Q CB -0.719 28.035 28.738 0.026 0.000 0.988 36 Q HN 0.434 nan 8.270 nan 0.000 0.521 37 A N 1.439 124.260 122.820 0.002 0.000 2.209 37 A HA -0.008 4.312 4.320 -0.001 0.000 0.212 37 A C 2.107 179.580 177.584 -0.183 0.000 1.158 37 A CA 0.951 52.891 52.037 -0.160 0.000 0.742 37 A CB -0.324 18.577 19.000 -0.165 0.000 0.790 37 A HN 0.351 nan 8.150 nan 0.000 0.472 38 V N -1.797 118.100 119.914 -0.027 0.000 3.354 38 V HA -0.005 4.114 4.120 -0.001 0.000 0.258 38 V C 2.058 178.165 176.094 0.023 0.000 1.159 38 V CA 0.758 63.069 62.300 0.017 0.000 1.125 38 V CB -1.081 30.788 31.823 0.077 0.000 0.774 38 V HN 0.507 nan 8.190 nan 0.000 0.464 39 I N 0.942 121.514 120.570 0.003 0.000 2.068 39 I HA -0.246 3.924 4.170 -0.001 0.000 0.238 39 I C 2.310 178.445 176.117 0.030 0.000 1.046 39 I CA 2.776 64.080 61.300 0.006 0.000 1.306 39 I CB -0.800 37.184 38.000 -0.027 0.000 1.023 39 I HN 0.267 nan 8.210 nan 0.000 0.399 40 K N 1.090 121.496 120.400 0.009 0.000 2.228 40 K HA 0.220 4.539 4.320 -0.001 0.000 0.202 40 K C 1.692 178.384 176.600 0.153 0.000 1.051 40 K CA 1.225 57.556 56.287 0.073 0.000 0.960 40 K CB -0.433 32.081 32.500 0.024 0.000 0.743 40 K HN 0.633 nan 8.250 nan 0.000 0.458 41 A N -0.379 122.484 122.820 0.072 0.000 2.172 41 A HA 0.209 4.529 4.320 -0.001 0.000 0.215 41 A C 2.282 179.930 177.584 0.108 0.000 1.610 41 A CA 1.103 53.194 52.037 0.089 0.000 0.606 41 A CB -1.499 17.541 19.000 0.066 0.000 1.182 41 A HN 0.332 nan 8.150 nan 0.000 0.499 42 G N -0.787 108.068 108.800 0.092 0.000 2.446 42 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.217 42 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.217 42 G C 1.689 176.653 174.900 0.107 0.000 1.168 42 G CA 1.395 46.548 45.100 0.088 0.000 0.771 42 G HN 0.710 nan 8.290 nan 0.000 0.551 43 Q N -1.294 118.570 119.800 0.107 0.000 2.030 43 Q HA -0.230 4.110 4.340 -0.001 0.000 0.204 43 Q C 2.323 178.444 176.000 0.202 0.000 0.986 43 Q CA 1.627 57.504 55.803 0.122 0.000 0.843 43 Q CB -0.455 28.332 28.738 0.081 0.000 0.904 43 Q HN 0.432 nan 8.270 nan 0.000 0.420 44 Y N 0.604 120.925 120.300 0.035 0.000 2.200 44 Y HA -0.080 4.470 4.550 -0.001 0.000 0.290 44 Y C 2.203 178.132 175.900 0.048 0.000 1.137 44 Y CA 0.875 58.993 58.100 0.030 0.000 1.163 44 Y CB -1.034 37.432 38.460 0.010 0.000 0.988 44 Y HN 0.309 nan 8.280 nan 0.000 0.518 45 A N -0.106 122.770 122.820 0.093 0.000 1.859 45 A HA -0.353 3.967 4.320 -0.001 0.000 0.218 45 A C 2.280 179.898 177.584 0.056 0.000 1.209 45 A CA 2.110 54.152 52.037 0.008 0.000 0.639 45 A CB -1.942 17.095 19.000 0.062 0.000 0.835 45 A HN 0.641 nan 8.150 nan 0.000 0.450 46 Y N -0.430 119.865 120.300 -0.009 0.000 2.173 46 Y HA -0.337 4.212 4.550 -0.001 0.000 0.282 46 Y C 2.529 178.416 175.900 -0.021 0.000 1.192 46 Y CA 1.988 60.084 58.100 -0.007 0.000 1.176 46 Y CB 0.113 38.581 38.460 0.014 0.000 0.969 46 Y HN 0.201 nan 8.280 nan 0.000 0.519 47 R N -0.770 119.738 120.500 0.013 0.000 2.225 47 R HA -0.021 4.318 4.340 -0.001 0.000 0.194 47 R C 1.605 177.811 176.300 -0.157 0.000 0.957 47 R CA 0.879 56.935 56.100 -0.073 0.000 1.042 47 R CB -0.727 29.601 30.300 0.046 0.000 1.004 47 R HN 0.363 nan 8.270 nan 0.000 0.509 48 D N 0.984 121.204 120.400 -0.300 0.000 2.144 48 D HA -0.116 4.524 4.640 -0.001 0.000 0.199 48 D C 1.751 177.847 176.300 -0.340 0.000 0.984 48 D CA 0.979 54.623 54.000 -0.592 0.000 0.834 48 D CB 0.311 40.458 40.800 -1.088 0.000 0.955 48 D HN -0.079 nan 8.370 nan 0.000 0.465 49 R N 0.212 120.576 120.500 -0.226 0.000 2.073 49 R HA 0.005 4.345 4.340 -0.001 0.000 0.234 49 R C 2.211 178.435 176.300 -0.126 0.000 1.134 49 R CA 0.682 56.691 56.100 -0.151 0.000 0.952 49 R CB -0.409 29.833 30.300 -0.096 0.000 0.850 49 R HN 0.241 nan 8.270 nan 0.000 0.433 50 R N 1.005 121.425 120.500 -0.133 0.000 2.293 50 R HA -0.090 4.250 4.340 -0.001 0.000 0.219 50 R C 1.809 178.054 176.300 -0.090 0.000 1.091 50 R CA 0.835 56.872 56.100 -0.104 0.000 1.004 50 R CB -0.108 30.117 30.300 -0.125 0.000 0.865 50 R HN 0.480 nan 8.270 nan 0.000 0.469 51 Q N 0.050 119.781 119.800 -0.115 0.000 2.425 51 Q HA -0.011 4.329 4.340 -0.001 0.000 0.204 51 Q C 1.934 177.866 176.000 -0.113 0.000 0.933 51 Q CA 0.184 55.928 55.803 -0.099 0.000 0.939 51 Q CB 0.182 28.857 28.738 -0.105 0.000 1.044 51 Q HN 0.364 nan 8.270 nan 0.000 0.513 52 R N 0.801 121.223 120.500 -0.130 0.000 2.120 52 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 52 R C 1.361 177.562 176.300 -0.166 0.000 1.123 52 R CA 1.168 57.170 56.100 -0.163 0.000 0.975 52 R CB -0.194 30.013 30.300 -0.155 0.000 0.866 52 R HN -0.089 nan 8.270 nan 0.000 0.446 53 K N 1.193 121.536 120.400 -0.095 0.000 2.137 53 K HA -0.270 4.050 4.320 -0.001 0.000 0.216 53 K C 2.262 178.757 176.600 -0.176 0.000 1.052 53 K CA 2.966 59.198 56.287 -0.091 0.000 0.939 53 K CB -0.387 32.086 32.500 -0.045 0.000 0.724 53 K HN 0.481 nan 8.250 nan 0.000 0.465 54 R N 0.784 121.188 120.500 -0.158 0.000 2.094 54 R HA -0.255 4.085 4.340 -0.001 0.000 0.239 54 R C 2.118 178.271 176.300 -0.244 0.000 1.137 54 R CA 2.088 58.085 56.100 -0.171 0.000 0.943 54 R CB -0.994 29.229 30.300 -0.128 0.000 0.850 54 R HN 0.387 nan 8.270 nan 0.000 0.433 55 Q N -0.229 119.392 119.800 -0.297 0.000 2.173 55 Q HA -0.170 4.169 4.340 -0.001 0.000 0.208 55 Q C 1.944 177.662 176.000 -0.469 0.000 0.989 55 Q CA 1.750 57.316 55.803 -0.394 0.000 0.872 55 Q CB -0.209 28.219 28.738 -0.517 0.000 0.909 55 Q HN 0.334 nan 8.270 nan 0.000 0.420 56 F N -0.135 119.531 119.950 -0.474 0.000 2.262 56 F HA 0.078 4.604 4.527 -0.001 0.000 0.292 56 F C 2.400 177.421 175.800 -1.298 0.000 1.081 56 F CA 0.502 57.986 58.000 -0.858 0.000 1.355 56 F CB -0.324 38.129 39.000 -0.912 0.000 1.069 56 F HN -0.098 nan 8.300 nan 0.000 0.506 57 R N 0.647 120.674 120.500 -0.789 0.000 2.096 57 R HA -0.211 4.129 4.340 -0.001 0.000 0.235 57 R C 2.210 178.341 176.300 -0.281 0.000 1.127 57 R CA 1.757 57.544 56.100 -0.522 0.000 0.968 57 R CB -0.195 29.975 30.300 -0.217 0.000 0.861 57 R HN 0.403 nan 8.270 nan 0.000 0.440 58 Q N -0.040 119.606 119.800 -0.256 0.000 2.226 58 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 58 Q C 1.805 177.707 176.000 -0.163 0.000 0.975 58 Q CA 1.397 57.091 55.803 -0.182 0.000 0.866 58 Q CB -0.398 28.243 28.738 -0.161 0.000 0.915 58 Q HN 0.282 nan 8.270 nan 0.000 0.440 59 L N -0.517 120.586 121.223 -0.200 0.000 2.034 59 L HA -0.006 4.333 4.340 -0.001 0.000 0.203 59 L C 1.908 178.787 176.870 0.015 0.000 1.074 59 L CA 1.534 56.316 54.840 -0.098 0.000 0.748 59 L CB -0.614 41.417 42.059 -0.047 0.000 0.905 59 L HN 0.330 nan 8.230 nan 0.000 0.439 60 W N 0.162 121.454 121.300 -0.015 0.000 2.333 60 W HA -0.205 4.455 4.660 -0.001 0.000 0.316 60 W C 2.595 179.044 176.519 -0.117 0.000 1.215 60 W CA 1.008 58.315 57.345 -0.063 0.000 1.278 60 W CB -1.400 28.029 29.460 -0.053 0.000 1.154 60 W HN 0.185 nan 8.180 nan 0.000 0.486 61 I N 0.558 121.167 120.570 0.066 0.000 2.145 61 I HA -0.381 3.788 4.170 -0.001 0.000 0.244 61 I C 2.602 178.572 176.117 -0.244 0.000 1.075 61 I CA 1.962 63.132 61.300 -0.216 0.000 1.332 61 I CB -0.924 36.889 38.000 -0.313 0.000 1.033 61 I HN -0.108 nan 8.210 nan 0.000 0.410 62 A N 0.681 123.421 122.820 -0.134 0.000 1.841 62 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 62 A C 2.339 179.893 177.584 -0.050 0.000 1.199 62 A CA 1.511 53.490 52.037 -0.096 0.000 0.621 62 A CB -0.571 18.391 19.000 -0.065 0.000 0.835 62 A HN 0.237 nan 8.150 nan 0.000 0.445 63 R N -0.100 120.394 120.500 -0.011 0.000 2.133 63 R HA -0.206 4.134 4.340 -0.001 0.000 0.245 63 R C 2.034 178.323 176.300 -0.017 0.000 1.137 63 R CA 1.892 57.987 56.100 -0.009 0.000 0.947 63 R CB -1.360 28.946 30.300 0.010 0.000 0.865 63 R HN 0.708 nan 8.270 nan 0.000 0.437 64 I N 0.858 121.415 120.570 -0.020 0.000 2.076 64 I HA -0.315 3.855 4.170 -0.001 0.000 0.237 64 I C 2.164 178.323 176.117 0.070 0.000 1.059 64 I CA 1.720 63.014 61.300 -0.011 0.000 1.317 64 I CB -0.527 37.487 38.000 0.023 0.000 1.037 64 I HN 0.168 nan 8.210 nan 0.000 0.398 65 N N 0.917 119.668 118.700 0.085 0.000 2.348 65 N HA -0.155 4.584 4.740 -0.001 0.000 0.185 65 N C 1.515 177.081 175.510 0.093 0.000 1.019 65 N CA 1.411 54.550 53.050 0.148 0.000 0.880 65 N CB 0.011 38.531 38.487 0.056 0.000 0.965 65 N HN 0.408 nan 8.380 nan 0.000 0.437 66 A N 0.243 123.090 122.820 0.045 0.000 1.832 66 A HA 0.215 4.534 4.320 -0.001 0.000 0.214 66 A C 2.356 179.972 177.584 0.053 0.000 1.204 66 A CA 1.617 53.674 52.037 0.034 0.000 0.606 66 A CB -1.404 17.600 19.000 0.007 0.000 0.849 66 A HN 0.359 nan 8.150 nan 0.000 0.445 67 A N -0.021 122.829 122.820 0.050 0.000 1.841 67 A HA 0.094 4.414 4.320 -0.001 0.000 0.216 67 A C 2.545 180.202 177.584 0.122 0.000 1.199 67 A CA 2.733 54.810 52.037 0.068 0.000 0.621 67 A CB -1.432 17.599 19.000 0.052 0.000 0.835 67 A HN 1.357 nan 8.150 nan 0.000 0.445 68 A N -0.539 122.392 122.820 0.185 0.000 2.054 68 A HA -0.281 4.039 4.320 -0.001 0.000 0.223 68 A C 2.126 179.822 177.584 0.186 0.000 1.169 68 A CA 2.067 54.277 52.037 0.288 0.000 0.655 68 A CB -0.604 18.684 19.000 0.479 0.000 0.812 68 A HN 0.556 nan 8.150 nan 0.000 0.462 69 R N 0.279 120.862 120.500 0.138 0.000 2.369 69 R HA -0.122 4.218 4.340 -0.001 0.000 0.200 69 R C 2.196 178.540 176.300 0.073 0.000 1.046 69 R CA 0.895 57.053 56.100 0.097 0.000 1.057 69 R CB -0.258 30.089 30.300 0.078 0.000 0.888 69 R HN 0.897 nan 8.270 nan 0.000 0.474 70 Q N 0.044 119.891 119.800 0.079 0.000 2.096 70 Q HA -0.238 4.101 4.340 -0.001 0.000 0.204 70 Q C 1.134 177.161 176.000 0.046 0.000 0.982 70 Q CA 1.739 57.578 55.803 0.059 0.000 0.850 70 Q CB -0.477 28.301 28.738 0.066 0.000 0.901 70 Q HN 0.328 nan 8.270 nan 0.000 0.422 71 N N -0.169 118.559 118.700 0.046 0.000 2.270 71 N HA 0.043 4.783 4.740 -0.001 0.000 0.198 71 N C 0.802 176.330 175.510 0.030 0.000 1.117 71 N CA 0.840 53.907 53.050 0.028 0.000 0.845 71 N CB 0.811 39.307 38.487 0.014 0.000 0.980 71 N HN 0.507 nan 8.380 nan 0.000 0.486 72 G N 1.379 110.206 108.800 0.044 0.000 2.956 72 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.210 72 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.210 72 G C 0.352 175.289 174.900 0.061 0.000 1.316 72 G CA 0.086 45.213 45.100 0.045 0.000 0.819 72 G HN 0.440 nan 8.290 nan 0.000 0.544 73 I N 0.493 121.095 120.570 0.053 0.000 3.954 73 I HA -0.081 4.089 4.170 -0.001 0.000 0.139 73 I C 0.293 176.459 176.117 0.083 0.000 1.037 73 I CA 2.002 63.342 61.300 0.066 0.000 2.657 73 I CB -0.370 37.700 38.000 0.115 0.000 1.390 73 I HN 1.370 nan 8.210 nan 0.000 0.364 74 S N 0.187 115.952 115.700 0.109 0.000 2.605 74 S HA 0.249 4.718 4.470 -0.001 0.000 0.279 74 S C -0.191 174.504 174.600 0.159 0.000 1.166 74 S CA 0.063 58.336 58.200 0.120 0.000 0.975 74 S CB 0.836 64.082 63.200 0.076 0.000 1.111 74 S HN 0.690 nan 8.310 nan 0.000 0.465 75 Y N 3.850 124.215 120.300 0.109 0.000 2.228 75 Y HA -0.275 4.274 4.550 -0.001 0.000 0.285 75 Y C 2.378 178.350 175.900 0.119 0.000 1.178 75 Y CA 2.467 60.635 58.100 0.113 0.000 1.202 75 Y CB -0.259 38.232 38.460 0.053 0.000 0.974 75 Y HN 0.765 nan 8.280 nan 0.000 0.527 76 S N -0.698 115.023 115.700 0.035 0.000 2.382 76 S HA -0.200 4.270 4.470 -0.001 0.000 0.228 76 S C 1.894 176.456 174.600 -0.064 0.000 1.027 76 S CA 1.366 59.553 58.200 -0.022 0.000 0.991 76 S CB -0.405 62.833 63.200 0.063 0.000 0.823 76 S HN 0.537 nan 8.310 nan 0.000 0.469 77 K N 0.151 120.543 120.400 -0.014 0.000 2.007 77 K HA 0.084 4.404 4.320 -0.001 0.000 0.206 77 K C 1.813 178.411 176.600 -0.003 0.000 1.047 77 K CA 1.079 57.360 56.287 -0.010 0.000 0.937 77 K CB -0.483 32.016 32.500 -0.001 0.000 0.718 77 K HN 0.270 nan 8.250 nan 0.000 0.438 78 F N 2.567 122.429 119.950 -0.146 0.000 2.041 78 F HA -0.339 4.188 4.527 -0.001 0.000 0.296 78 F C 1.957 177.657 175.800 -0.168 0.000 1.147 78 F CA 1.606 59.520 58.000 -0.143 0.000 1.214 78 F CB -0.545 38.366 39.000 -0.148 0.000 0.947 78 F HN -0.076 nan 8.300 nan 0.000 0.511 79 I N 0.697 121.343 120.570 0.127 0.000 2.399 79 I HA -0.351 3.818 4.170 -0.001 0.000 0.254 79 I C 2.288 178.420 176.117 0.025 0.000 1.146 79 I CA 1.709 63.026 61.300 0.029 0.000 1.412 79 I CB -2.009 35.880 38.000 -0.185 0.000 1.076 79 I HN 0.474 nan 8.210 nan 0.000 0.432 80 N N 1.094 119.787 118.700 -0.012 0.000 2.058 80 N HA -0.155 4.585 4.740 -0.001 0.000 0.191 80 N C 2.079 177.588 175.510 -0.002 0.000 1.037 80 N CA 1.565 54.610 53.050 -0.009 0.000 0.848 80 N CB -0.114 38.363 38.487 -0.017 0.000 1.021 80 N HN 0.329 nan 8.380 nan 0.000 0.422 81 G N 1.748 110.538 108.800 -0.017 0.000 2.433 81 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 81 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 81 G C 1.530 176.422 174.900 -0.013 0.000 1.186 81 G CA 0.480 45.558 45.100 -0.036 0.000 0.779 81 G HN 0.353 nan 8.290 nan 0.000 0.543 82 L N 0.227 121.463 121.223 0.021 0.000 2.447 82 L HA 0.014 4.353 4.340 -0.001 0.000 0.225 82 L C 2.610 179.513 176.870 0.056 0.000 1.148 82 L CA 1.629 56.511 54.840 0.070 0.000 0.808 82 L CB -0.087 42.104 42.059 0.220 0.000 0.928 82 L HN 0.249 nan 8.230 nan 0.000 0.448 83 K N 0.541 120.965 120.400 0.039 0.000 2.029 83 K HA -0.118 4.202 4.320 -0.001 0.000 0.205 83 K C 1.721 178.331 176.600 0.017 0.000 1.042 83 K CA 1.183 57.487 56.287 0.028 0.000 0.949 83 K CB -0.004 32.510 32.500 0.022 0.000 0.740 83 K HN 0.348 nan 8.250 nan 0.000 0.442 84 K N 0.481 120.886 120.400 0.008 0.000 2.551 84 K HA 0.133 4.452 4.320 -0.001 0.000 0.192 84 K C 0.769 177.369 176.600 -0.001 0.000 1.027 84 K CA 0.154 56.443 56.287 0.002 0.000 1.059 84 K CB 0.293 32.792 32.500 -0.002 0.000 0.831 84 K HN 0.067 nan 8.250 nan 0.000 0.508 85 A N 1.640 124.461 122.820 0.002 0.000 2.790 85 A HA 0.159 4.479 4.320 -0.001 0.000 0.225 85 A C 0.850 178.434 177.584 -0.000 0.000 1.904 85 A CA 0.024 52.059 52.037 -0.004 0.000 0.878 85 A CB -0.313 18.686 19.000 -0.001 0.000 1.774 85 A HN 0.316 nan 8.150 nan 0.000 0.714 86 S N -2.006 113.694 115.700 -0.001 0.000 2.536 86 S HA 0.121 4.590 4.470 -0.001 0.000 0.248 86 S C 0.797 175.400 174.600 0.005 0.000 1.287 86 S CA 0.268 58.467 58.200 -0.001 0.000 0.978 86 S CB -0.187 63.011 63.200 -0.004 0.000 0.992 86 S HN 0.843 nan 8.310 nan 0.000 0.539 87 V N 2.792 122.708 119.914 0.004 0.000 3.458 87 V HA 0.066 4.186 4.120 -0.001 0.000 0.318 87 V C 1.420 177.521 176.094 0.011 0.000 1.182 87 V CA 0.325 62.628 62.300 0.006 0.000 1.303 87 V CB -1.619 30.205 31.823 0.002 0.000 1.073 87 V HN 0.673 nan 8.190 nan 0.000 0.418 88 E N 0.327 120.538 120.200 0.018 0.000 2.444 88 E HA -0.259 4.091 4.350 -0.001 0.000 0.205 88 E C 1.891 178.511 176.600 0.033 0.000 1.054 88 E CA 0.910 57.329 56.400 0.030 0.000 0.873 88 E CB -0.327 29.401 29.700 0.047 0.000 0.793 88 E HN 0.589 nan 8.360 nan 0.000 0.549 89 I N 1.447 122.032 120.570 0.025 0.000 2.600 89 I HA -0.331 3.838 4.170 -0.001 0.000 0.230 89 I C 1.228 177.360 176.117 0.024 0.000 0.913 89 I CA 1.800 63.114 61.300 0.024 0.000 1.228 89 I CB -0.426 37.584 38.000 0.016 0.000 0.943 89 I HN 0.010 nan 8.210 nan 0.000 0.391 90 D N 0.917 121.328 120.400 0.018 0.000 2.468 90 D HA 0.127 4.767 4.640 -0.001 0.000 0.218 90 D C 0.937 177.250 176.300 0.021 0.000 1.155 90 D CA -0.101 53.906 54.000 0.011 0.000 0.924 90 D CB 0.441 41.240 40.800 -0.002 0.000 1.029 90 D HN 0.348 nan 8.370 nan 0.000 0.515 91 R N 1.234 121.748 120.500 0.023 0.000 2.476 91 R HA 0.163 4.502 4.340 -0.001 0.000 0.276 91 R C 0.085 176.375 176.300 -0.018 0.000 0.941 91 R CA -0.315 55.803 56.100 0.030 0.000 1.088 91 R CB 0.525 30.854 30.300 0.049 0.000 1.216 91 R HN -0.020 nan 8.270 nan 0.000 0.533 92 K N 1.383 121.756 120.400 -0.045 0.000 2.123 92 K HA 0.263 4.583 4.320 -0.001 0.000 0.248 92 K C 1.128 177.519 176.600 -0.349 0.000 0.969 92 K CA -0.103 56.123 56.287 -0.102 0.000 0.882 92 K CB 1.545 34.046 32.500 0.002 0.000 1.080 92 K HN 0.122 nan 8.250 nan 0.000 0.441 93 I N -1.323 118.840 120.570 -0.678 0.000 3.885 93 I HA -0.386 3.783 4.170 -0.001 0.000 0.146 93 I C 0.600 176.185 176.117 -0.886 0.000 0.350 93 I CA 1.777 62.127 61.300 -1.583 0.000 1.245 93 I CB -1.295 35.692 38.000 -1.688 0.000 1.094 93 I HN 0.536 nan 8.210 nan 0.000 0.213 94 L N 0.479 121.424 121.223 -0.464 0.000 2.633 94 L HA 0.534 4.873 4.340 -0.001 0.000 0.235 94 L C 2.566 179.186 176.870 -0.417 0.000 1.163 94 L CA 1.483 56.138 54.840 -0.309 0.000 0.859 94 L CB -1.906 40.131 42.059 -0.036 0.000 0.973 94 L HN 0.491 nan 8.230 nan 0.000 0.451 95 A N 0.782 123.388 122.820 -0.356 0.000 1.837 95 A HA -0.261 4.058 4.320 -0.001 0.000 0.216 95 A C 2.086 179.515 177.584 -0.258 0.000 1.210 95 A CA 2.177 54.068 52.037 -0.245 0.000 0.632 95 A CB -1.059 17.912 19.000 -0.049 0.000 0.843 95 A HN 0.504 nan 8.150 nan 0.000 0.448 96 D N -0.163 120.138 120.400 -0.166 0.000 2.182 96 D HA -0.138 4.501 4.640 -0.001 0.000 0.201 96 D C 1.924 178.131 176.300 -0.155 0.000 0.986 96 D CA 1.323 55.255 54.000 -0.114 0.000 0.847 96 D CB -0.237 40.563 40.800 -0.001 0.000 0.942 96 D HN 0.401 nan 8.370 nan 0.000 0.467 97 I N 1.037 121.476 120.570 -0.219 0.000 2.315 97 I HA -0.136 4.034 4.170 -0.001 0.000 0.248 97 I C 2.575 178.413 176.117 -0.465 0.000 1.117 97 I CA 0.439 61.647 61.300 -0.153 0.000 1.404 97 I CB -1.578 36.320 38.000 -0.169 0.000 1.071 97 I HN -0.149 nan 8.210 nan 0.000 0.419 98 A N 1.056 123.267 122.820 -1.016 0.000 2.019 98 A HA -0.095 4.225 4.320 -0.001 0.000 0.219 98 A C 2.472 179.810 177.584 -0.411 0.000 1.164 98 A CA 1.437 52.621 52.037 -1.422 0.000 0.644 98 A CB -0.858 17.525 19.000 -1.028 0.000 0.805 98 A HN 0.282 nan 8.150 nan 0.000 0.449 99 V N -1.854 117.890 119.914 -0.285 0.000 2.626 99 V HA -0.152 3.968 4.120 -0.001 0.000 0.252 99 V C 1.851 177.852 176.094 -0.154 0.000 1.067 99 V CA 1.288 63.472 62.300 -0.193 0.000 1.081 99 V CB -0.939 30.736 31.823 -0.248 0.000 0.686 99 V HN 0.537 nan 8.190 nan 0.000 0.468 100 F N -0.028 119.869 119.950 -0.089 0.000 2.811 100 F HA 0.208 4.734 4.527 -0.001 0.000 0.301 100 F C 0.902 176.735 175.800 0.055 0.000 1.151 100 F CA 0.403 58.394 58.000 -0.015 0.000 1.412 100 F CB 0.244 39.233 39.000 -0.018 0.000 1.113 100 F HN 0.149 nan 8.300 nan 0.000 0.579 101 D N -0.560 119.995 120.400 0.257 0.000 3.171 101 D HA -0.014 4.625 4.640 -0.001 0.000 0.240 101 D C 0.939 177.430 176.300 0.318 0.000 1.432 101 D CA 0.103 54.279 54.000 0.293 0.000 0.892 101 D CB 0.541 41.559 40.800 0.364 0.000 1.499 101 D HN -0.194 nan 8.370 nan 0.000 0.597 102 K N 0.098 120.612 120.400 0.190 0.000 2.001 102 K HA -0.121 4.199 4.320 -0.001 0.000 0.214 102 K C 2.230 178.933 176.600 0.173 0.000 1.050 102 K CA 1.778 58.169 56.287 0.173 0.000 0.934 102 K CB -0.833 31.729 32.500 0.102 0.000 0.718 102 K HN 0.415 nan 8.250 nan 0.000 0.443 103 V N -0.617 119.370 119.914 0.121 0.000 2.313 103 V HA -0.301 3.818 4.120 -0.001 0.000 0.253 103 V C 2.293 178.426 176.094 0.065 0.000 1.070 103 V CA 2.461 64.810 62.300 0.081 0.000 1.057 103 V CB -1.398 30.461 31.823 0.060 0.000 0.653 103 V HN 0.255 nan 8.190 nan 0.000 0.450 104 A N -0.350 122.519 122.820 0.082 0.000 1.898 104 A HA 0.126 4.446 4.320 -0.001 0.000 0.214 104 A C 1.917 179.414 177.584 -0.146 0.000 1.183 104 A CA 1.676 53.683 52.037 -0.050 0.000 0.622 104 A CB -0.668 18.282 19.000 -0.082 0.000 0.824 104 A HN 0.554 nan 8.150 nan 0.000 0.444 105 F N -0.575 119.407 119.950 0.053 0.000 2.473 105 F HA 0.013 4.539 4.527 -0.001 0.000 0.294 105 F C 2.699 178.556 175.800 0.095 0.000 1.103 105 F CA 1.312 59.355 58.000 0.072 0.000 1.442 105 F CB -0.505 38.537 39.000 0.070 0.000 1.097 105 F HN 0.217 nan 8.300 nan 0.000 0.547 106 T N -0.265 114.428 114.554 0.231 0.000 2.849 106 T HA -0.180 4.170 4.350 -0.001 0.000 0.270 106 T C 2.161 176.922 174.700 0.101 0.000 1.066 106 T CA 1.294 63.492 62.100 0.163 0.000 1.130 106 T CB -0.288 68.647 68.868 0.111 0.000 0.864 106 T HN 0.237 nan 8.240 nan 0.000 0.481 107 A N 1.166 124.023 122.820 0.063 0.000 1.898 107 A HA 0.094 4.414 4.320 -0.001 0.000 0.216 107 A C 2.214 179.806 177.584 0.013 0.000 1.181 107 A CA 1.530 53.575 52.037 0.013 0.000 0.620 107 A CB -0.934 18.053 19.000 -0.023 0.000 0.819 107 A HN 0.544 nan 8.150 nan 0.000 0.442 108 L N 0.308 121.562 121.223 0.052 0.000 2.129 108 L HA -0.156 4.184 4.340 -0.001 0.000 0.212 108 L C 2.286 179.192 176.870 0.060 0.000 1.087 108 L CA 1.928 56.825 54.840 0.094 0.000 0.757 108 L CB -0.511 41.680 42.059 0.221 0.000 0.896 108 L HN 0.175 nan 8.230 nan 0.000 0.434 109 V N -0.085 119.858 119.914 0.049 0.000 2.407 109 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 109 V C 2.588 178.535 176.094 -0.244 0.000 1.055 109 V CA 1.829 63.985 62.300 -0.239 0.000 1.049 109 V CB -0.855 30.926 31.823 -0.071 0.000 0.662 109 V HN 0.495 nan 8.190 nan 0.000 0.455 110 E N 0.960 121.094 120.200 -0.110 0.000 2.051 110 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 110 E C 2.147 178.685 176.600 -0.102 0.000 0.991 110 E CA 1.393 57.737 56.400 -0.094 0.000 0.799 110 E CB -0.363 29.306 29.700 -0.051 0.000 0.748 110 E HN 0.642 nan 8.360 nan 0.000 0.449 111 K N 1.397 121.747 120.400 -0.084 0.000 2.009 111 K HA -0.091 4.229 4.320 -0.001 0.000 0.210 111 K C 2.294 178.835 176.600 -0.098 0.000 1.049 111 K CA 1.577 57.823 56.287 -0.068 0.000 0.929 111 K CB -0.414 32.063 32.500 -0.038 0.000 0.714 111 K HN 0.124 nan 8.250 nan 0.000 0.440 112 A N 1.647 124.373 122.820 -0.157 0.000 1.908 112 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 112 A C 2.117 179.565 177.584 -0.226 0.000 1.181 112 A CA 1.952 53.860 52.037 -0.214 0.000 0.627 112 A CB -0.503 18.231 19.000 -0.444 0.000 0.818 112 A HN 0.242 nan 8.150 nan 0.000 0.445 113 K N 0.066 120.309 120.400 -0.262 0.000 2.218 113 K HA -0.069 4.251 4.320 -0.001 0.000 0.205 113 K C 1.171 177.702 176.600 -0.116 0.000 1.046 113 K CA 1.137 57.309 56.287 -0.192 0.000 0.933 113 K CB -0.366 32.035 32.500 -0.165 0.000 0.728 113 K HN 0.379 nan 8.250 nan 0.000 0.454 114 A N 0.068 122.830 122.820 -0.096 0.000 2.810 114 A HA 0.318 4.637 4.320 -0.001 0.000 0.247 114 A C 1.473 179.024 177.584 -0.056 0.000 1.576 114 A CA 0.595 52.594 52.037 -0.064 0.000 1.294 114 A CB -0.801 18.167 19.000 -0.052 0.000 0.976 114 A HN 0.397 nan 8.150 nan 0.000 0.631 115 A N 0.033 122.816 122.820 -0.062 0.000 1.986 115 A HA 0.020 4.339 4.320 -0.001 0.000 0.220 115 A C 0.946 178.511 177.584 -0.033 0.000 1.171 115 A CA 0.804 52.812 52.037 -0.047 0.000 0.640 115 A CB -0.310 18.660 19.000 -0.049 0.000 0.811 115 A HN 0.470 nan 8.150 nan 0.000 0.451 116 L N 0.051 121.255 121.223 -0.031 0.000 2.281 116 L HA 0.514 4.854 4.340 -0.001 0.000 0.285 116 L C 0.975 177.833 176.870 -0.020 0.000 1.074 116 L CA -0.406 54.421 54.840 -0.023 0.000 0.817 116 L CB -0.719 41.328 42.059 -0.021 0.000 1.168 116 L HN 0.300 nan 8.230 nan 0.000 0.434 117 A N 0.000 122.810 122.820 -0.016 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 117 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 117 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486