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 1js0_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.613 176.600 0.021 0.000 0.988 1 K CA 0.000 56.298 56.287 0.018 0.000 0.838 1 K CB 0.000 32.512 32.500 0.020 0.000 1.064 2 E N 3.052 123.265 120.200 0.021 0.000 2.480 2 E HA 0.001 4.351 4.350 -0.000 0.000 0.258 2 E C -0.044 176.574 176.600 0.031 0.000 0.984 2 E CA 0.144 56.559 56.400 0.025 0.000 0.930 2 E CB 0.613 30.327 29.700 0.023 0.000 0.936 2 E HN 0.538 nan 8.360 nan 0.000 0.466 3 T N 1.502 116.077 114.554 0.034 0.000 2.748 3 T HA 0.246 4.596 4.350 -0.000 0.000 0.304 3 T C 1.177 175.904 174.700 0.046 0.000 1.041 3 T CA -0.177 61.946 62.100 0.038 0.000 1.033 3 T CB 1.400 70.289 68.868 0.035 0.000 0.995 3 T HN 0.525 nan 8.240 nan 0.000 0.536 4 A N 0.876 123.721 122.820 0.042 0.000 1.968 4 A HA 0.290 4.610 4.320 -0.000 0.000 0.217 4 A C 2.613 180.238 177.584 0.068 0.000 1.169 4 A CA 1.369 53.434 52.037 0.046 0.000 0.638 4 A CB -1.408 17.600 19.000 0.013 0.000 0.812 4 A HN 1.182 nan 8.150 nan 0.000 0.446 5 A N -0.004 122.842 122.820 0.044 0.000 1.898 5 A HA 0.195 4.515 4.320 -0.000 0.000 0.216 5 A C 2.469 180.128 177.584 0.125 0.000 1.181 5 A CA 1.899 53.969 52.037 0.055 0.000 0.620 5 A CB -0.906 18.102 19.000 0.013 0.000 0.819 5 A HN 0.970 nan 8.150 nan 0.000 0.442 6 A N -0.140 122.733 122.820 0.088 0.000 1.930 6 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 6 A C 2.118 179.756 177.584 0.089 0.000 1.175 6 A CA 1.891 53.977 52.037 0.082 0.000 0.627 6 A CB -0.416 18.615 19.000 0.052 0.000 0.815 6 A HN 0.558 nan 8.150 nan 0.000 0.443 7 K N -1.496 118.958 120.400 0.090 0.000 2.211 7 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 7 K C 1.719 178.374 176.600 0.092 0.000 1.050 7 K CA 1.387 57.714 56.287 0.067 0.000 0.945 7 K CB -0.298 32.237 32.500 0.058 0.000 0.732 7 K HN 0.425 nan 8.250 nan 0.000 0.451 8 F N 2.123 122.094 119.950 0.035 0.000 2.084 8 F HA -0.103 4.424 4.527 -0.000 0.000 0.296 8 F C 1.788 177.632 175.800 0.075 0.000 1.111 8 F CA 1.631 59.687 58.000 0.093 0.000 1.224 8 F CB -0.086 38.950 39.000 0.060 0.000 0.991 8 F HN 0.078 nan 8.300 nan 0.000 0.471 9 E N 0.086 120.415 120.200 0.216 0.000 2.097 9 E HA -0.311 4.039 4.350 -0.000 0.000 0.196 9 E C 2.301 178.885 176.600 -0.027 0.000 1.000 9 E CA 1.555 58.013 56.400 0.097 0.000 0.804 9 E CB -0.352 29.431 29.700 0.139 0.000 0.740 9 E HN 0.437 nan 8.360 nan 0.000 0.454 10 R N 0.864 121.348 120.500 -0.027 0.000 2.090 10 R HA -0.118 4.222 4.340 -0.000 0.000 0.228 10 R C 1.935 178.171 176.300 -0.107 0.000 1.110 10 R CA 1.290 57.365 56.100 -0.041 0.000 0.973 10 R CB 0.133 30.418 30.300 -0.025 0.000 0.869 10 R HN 0.200 nan 8.270 nan 0.000 0.440 11 Q N -1.381 118.246 119.800 -0.288 0.000 2.398 11 Q HA -0.005 4.335 4.340 -0.000 0.000 0.204 11 Q C 0.600 175.914 176.000 -1.143 0.000 0.932 11 Q CA 0.602 56.026 55.803 -0.632 0.000 0.916 11 Q CB 0.655 28.910 28.738 -0.806 0.000 1.024 11 Q HN 0.570 nan 8.270 nan 0.000 0.504 12 H N -1.729 117.010 119.070 -0.552 0.000 3.535 12 H HA 0.259 4.815 4.556 -0.000 0.000 0.260 12 H C -0.021 175.107 175.328 -0.333 0.000 1.173 12 H CA -0.052 55.596 56.048 -0.667 0.000 1.168 12 H CB 1.012 30.177 29.762 -0.993 0.000 1.568 12 H HN 0.085 nan 8.280 nan 0.000 0.602 13 M N 1.481 121.026 119.600 -0.092 0.000 2.180 13 M HA 0.221 4.701 4.480 -0.000 0.000 0.350 13 M C -0.481 175.875 176.300 0.092 0.000 1.125 13 M CA -0.305 55.009 55.300 0.023 0.000 1.031 13 M CB 1.535 34.160 32.600 0.041 0.000 1.623 13 M HN 0.003 nan 8.290 nan 0.000 0.451 14 D N 0.971 121.402 120.400 0.053 0.000 2.621 14 D HA 0.314 4.954 4.640 -0.000 0.000 0.274 14 D C 0.153 176.495 176.300 0.070 0.000 1.215 14 D CA -0.028 53.987 54.000 0.026 0.000 0.810 14 D CB 0.739 41.518 40.800 -0.036 0.000 1.248 14 D HN 0.417 nan 8.370 nan 0.000 0.517 15 S N -0.206 115.534 115.700 0.067 0.000 2.423 15 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 15 S C 1.787 176.433 174.600 0.076 0.000 1.014 15 S CA 1.040 59.285 58.200 0.075 0.000 0.965 15 S CB -0.026 63.209 63.200 0.059 0.000 0.785 15 S HN 0.563 nan 8.310 nan 0.000 0.495 16 S N 0.368 116.110 115.700 0.069 0.000 2.650 16 S HA 0.149 4.619 4.470 -0.000 0.000 0.219 16 S C 0.356 174.994 174.600 0.064 0.000 0.960 16 S CA -0.193 58.039 58.200 0.054 0.000 0.925 16 S CB -0.018 63.203 63.200 0.037 0.000 0.775 16 S HN 0.178 nan 8.310 nan 0.000 0.525 17 T N 1.824 116.446 114.554 0.114 0.000 3.011 17 T HA 0.359 4.709 4.350 -0.000 0.000 0.303 17 T C 0.801 175.525 174.700 0.039 0.000 0.997 17 T CA -0.272 61.875 62.100 0.078 0.000 1.007 17 T CB 1.792 70.734 68.868 0.123 0.000 1.017 17 T HN 0.301 nan 8.240 nan 0.000 0.443 18 S N 1.824 117.470 115.700 -0.089 0.000 2.507 18 S HA 0.403 4.873 4.470 -0.000 0.000 0.235 18 S C 0.817 175.197 174.600 -0.368 0.000 0.988 18 S CA 0.474 58.600 58.200 -0.125 0.000 0.944 18 S CB -0.050 63.094 63.200 -0.092 0.000 0.762 18 S HN 1.119 nan 8.310 nan 0.000 0.526 19 A N -0.270 122.093 122.820 -0.762 0.000 2.452 19 A HA 0.690 5.010 4.320 -0.000 0.000 0.294 19 A C -0.654 176.311 177.584 -1.031 0.000 1.010 19 A CA -0.558 50.825 52.037 -1.090 0.000 0.613 19 A CB -0.304 18.417 19.000 -0.465 0.000 1.363 19 A HN 1.220 nan 8.150 nan 0.000 0.463 20 A N 0.970 123.276 122.820 -0.856 0.000 2.505 20 A HA 0.462 4.782 4.320 -0.000 0.000 0.271 20 A C 1.219 178.530 177.584 -0.455 0.000 1.112 20 A CA 0.687 52.194 52.037 -0.883 0.000 0.781 20 A CB -0.688 18.001 19.000 -0.520 0.000 1.059 20 A HN 2.054 nan 8.150 nan 0.000 0.508 21 S N 1.653 117.147 115.700 -0.344 0.000 2.786 21 S HA 0.341 4.811 4.470 -0.000 0.000 0.223 21 S C 0.378 174.958 174.600 -0.033 0.000 0.956 21 S CA 0.288 58.413 58.200 -0.126 0.000 0.961 21 S CB -1.050 62.118 63.200 -0.052 0.000 0.784 21 S HN 2.021 nan 8.310 nan 0.000 0.519 22 S N -0.555 115.138 115.700 -0.011 0.000 2.710 22 S HA 0.260 4.730 4.470 -0.000 0.000 0.274 22 S C 0.102 174.746 174.600 0.074 0.000 1.029 22 S CA -0.280 57.941 58.200 0.036 0.000 0.864 22 S CB 0.194 63.428 63.200 0.058 0.000 1.103 22 S HN 0.581 nan 8.310 nan 0.000 0.460 23 S N -0.063 115.675 115.700 0.064 0.000 2.650 23 S HA 0.137 4.607 4.470 -0.000 0.000 0.219 23 S C 0.744 175.409 174.600 0.107 0.000 0.960 23 S CA 0.839 59.089 58.200 0.082 0.000 0.925 23 S CB -0.718 62.516 63.200 0.056 0.000 0.775 23 S HN 0.705 nan 8.310 nan 0.000 0.525 24 N N 0.149 118.915 118.700 0.109 0.000 2.205 24 N HA 0.159 4.899 4.740 -0.000 0.000 0.201 24 N C 0.826 176.398 175.510 0.103 0.000 1.128 24 N CA -0.371 52.735 53.050 0.093 0.000 0.867 24 N CB -0.329 38.193 38.487 0.058 0.000 0.996 24 N HN 0.458 nan 8.380 nan 0.000 0.503 25 Y N 0.216 120.519 120.300 0.006 0.000 2.114 25 Y HA -0.308 4.242 4.550 0.000 0.000 0.282 25 Y C 2.044 177.925 175.900 -0.031 0.000 1.165 25 Y CA 1.824 59.910 58.100 -0.023 0.000 1.148 25 Y CB -0.515 37.934 38.460 -0.018 0.000 0.972 25 Y HN 0.157 nan 8.280 nan 0.000 0.504 26 c N 0.736 119.383 118.600 0.079 0.000 2.440 26 c HA -0.143 4.427 4.570 -0.000 0.000 0.278 26 c C 2.515 176.573 174.090 -0.052 0.000 1.295 26 c CA 1.174 57.488 56.329 -0.025 0.000 1.738 26 c CB -1.284 41.304 42.510 0.131 0.000 1.987 26 c HN 0.637 nan 8.230 nan 0.000 0.492 27 N N 0.819 119.567 118.700 0.080 0.000 2.120 27 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 27 N C 1.794 177.314 175.510 0.016 0.000 1.024 27 N CA 1.297 54.429 53.050 0.137 0.000 0.852 27 N CB -0.465 38.092 38.487 0.118 0.000 1.003 27 N HN 0.685 nan 8.380 nan 0.000 0.424 28 Q N -0.016 119.738 119.800 -0.077 0.000 2.016 28 Q HA 0.042 4.382 4.340 -0.000 0.000 0.200 28 Q C 2.036 177.910 176.000 -0.210 0.000 0.978 28 Q CA 0.896 56.623 55.803 -0.126 0.000 0.833 28 Q CB -0.103 28.547 28.738 -0.146 0.000 0.895 28 Q HN 0.246 nan 8.270 nan 0.000 0.427 29 M N 0.170 119.524 119.600 -0.409 0.000 2.108 29 M HA -0.125 4.355 4.480 -0.000 0.000 0.261 29 M C 2.129 178.281 176.300 -0.246 0.000 1.066 29 M CA 1.358 56.337 55.300 -0.535 0.000 1.107 29 M CB -0.672 31.240 32.600 -1.146 0.000 1.356 29 M HN 0.322 nan 8.290 nan 0.000 0.406 30 M N -0.270 119.226 119.600 -0.174 0.000 2.279 30 M HA -0.178 4.302 4.480 -0.000 0.000 0.264 30 M C 2.019 178.309 176.300 -0.017 0.000 1.062 30 M CA 1.432 56.663 55.300 -0.114 0.000 1.099 30 M CB -1.157 31.227 32.600 -0.361 0.000 1.394 30 M HN 0.308 nan 8.290 nan 0.000 0.426 31 K N 0.292 120.682 120.400 -0.017 0.000 2.078 31 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 31 K C 2.041 178.628 176.600 -0.022 0.000 1.043 31 K CA 1.427 57.720 56.287 0.009 0.000 0.960 31 K CB 0.020 32.528 32.500 0.012 0.000 0.761 31 K HN 0.256 nan 8.250 nan 0.000 0.448 32 S N 0.566 116.227 115.700 -0.065 0.000 2.419 32 S HA -0.048 4.422 4.470 -0.000 0.000 0.233 32 S C 1.444 176.010 174.600 -0.056 0.000 1.016 32 S CA 0.517 58.675 58.200 -0.070 0.000 0.974 32 S CB -0.191 62.942 63.200 -0.110 0.000 0.786 32 S HN 0.236 nan 8.310 nan 0.000 0.492 33 R N 1.694 122.164 120.500 -0.049 0.000 2.426 33 R HA 0.324 4.664 4.340 -0.000 0.000 0.263 33 R C 0.090 176.381 176.300 -0.014 0.000 0.961 33 R CA -0.040 56.049 56.100 -0.018 0.000 1.086 33 R CB -1.775 28.555 30.300 0.050 0.000 1.186 33 R HN 0.658 nan 8.270 nan 0.000 0.537 34 N N 0.592 119.289 118.700 -0.006 0.000 2.713 34 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 34 N C 0.112 175.628 175.510 0.009 0.000 1.117 34 N CA 0.316 53.370 53.050 0.007 0.000 0.770 34 N CB -0.929 37.559 38.487 0.002 0.000 1.137 34 N HN 0.223 nan 8.380 nan 0.000 0.566 35 L N 0.127 121.351 121.223 0.002 0.000 2.645 35 L HA 0.073 4.413 4.340 -0.000 0.000 0.235 35 L C 1.484 178.394 176.870 0.067 0.000 1.150 35 L CA 1.039 55.877 54.840 -0.003 0.000 0.911 35 L CB -0.490 41.531 42.059 -0.063 0.000 1.077 35 L HN 0.312 nan 8.230 nan 0.000 0.438 36 T N -6.892 107.722 114.554 0.101 0.000 3.144 36 T HA 0.167 4.517 4.350 -0.000 0.000 0.290 36 T C 1.338 176.170 174.700 0.221 0.000 0.966 36 T CA -0.451 61.759 62.100 0.184 0.000 0.907 36 T CB 0.457 69.457 68.868 0.221 0.000 1.152 36 T HN -0.143 nan 8.240 nan 0.000 0.532 37 K N 2.395 122.872 120.400 0.130 0.000 2.032 37 K HA -0.010 4.310 4.320 -0.000 0.000 0.209 37 K C 1.686 178.375 176.600 0.148 0.000 1.048 37 K CA 1.861 58.228 56.287 0.133 0.000 0.927 37 K CB -0.174 32.364 32.500 0.064 0.000 0.712 37 K HN 0.449 nan 8.250 nan 0.000 0.441 38 D N -0.646 119.748 120.400 -0.009 0.000 2.394 38 D HA 0.048 4.688 4.640 -0.000 0.000 0.226 38 D C 0.478 176.374 176.300 -0.673 0.000 0.990 38 D CA 0.407 54.297 54.000 -0.185 0.000 0.902 38 D CB 0.590 41.316 40.800 -0.122 0.000 1.038 38 D HN 0.240 nan 8.370 nan 0.000 0.499 39 R N -0.836 119.375 120.500 -0.483 0.000 2.810 39 R HA 0.602 4.942 4.340 -0.000 0.000 0.266 39 R C -1.296 174.936 176.300 -0.113 0.000 1.061 39 R CA -0.772 55.011 56.100 -0.528 0.000 0.943 39 R CB 0.829 30.962 30.300 -0.279 0.000 1.237 39 R HN -0.178 nan 8.270 nan 0.000 0.459 40 c N 1.304 119.910 118.600 0.010 0.000 2.265 40 c HA 0.368 4.938 4.570 -0.000 0.000 0.332 40 c C 0.271 174.438 174.090 0.128 0.000 1.248 40 c CA -0.511 55.903 56.329 0.141 0.000 1.727 40 c CB 0.141 42.705 42.510 0.089 0.000 2.348 40 c HN 0.724 nan 8.230 nan 0.000 0.519 41 K N 4.035 124.541 120.400 0.177 0.000 2.484 41 K HA 0.045 4.365 4.320 -0.000 0.000 0.280 41 K C -1.588 175.137 176.600 0.208 0.000 1.013 41 K CA -0.557 55.805 56.287 0.124 0.000 1.029 41 K CB 0.666 33.201 32.500 0.059 0.000 0.902 41 K HN 0.361 nan 8.250 nan 0.000 0.481 42 P HA -0.178 nan 4.420 nan 0.000 0.213 42 P C -0.419 176.990 177.300 0.181 0.000 1.170 42 P CA 0.729 63.907 63.100 0.130 0.000 0.898 42 P CB 0.260 31.998 31.700 0.064 0.000 0.787 43 V N -1.801 118.179 119.914 0.110 0.000 2.925 43 V HA 0.670 4.790 4.120 -0.000 0.000 0.311 43 V C -1.611 174.486 176.094 0.005 0.000 1.104 43 V CA -0.666 61.683 62.300 0.081 0.000 0.954 43 V CB 2.125 33.984 31.823 0.060 0.000 1.022 43 V HN -0.006 nan 8.190 nan 0.000 0.427 44 N N 1.594 120.260 118.700 -0.056 0.000 2.555 44 N HA 0.643 5.383 4.740 -0.000 0.000 0.265 44 N C -1.207 174.184 175.510 -0.199 0.000 1.135 44 N CA 0.142 53.099 53.050 -0.155 0.000 0.925 44 N CB 2.391 40.671 38.487 -0.345 0.000 1.662 44 N HN 0.975 nan 8.380 nan 0.000 0.489 45 T N 0.084 114.537 114.554 -0.169 0.000 2.908 45 T HA 0.706 5.056 4.350 -0.000 0.000 0.290 45 T C -1.218 173.280 174.700 -0.337 0.000 1.034 45 T CA -0.389 61.616 62.100 -0.159 0.000 1.010 45 T CB 0.536 69.379 68.868 -0.041 0.000 1.068 45 T HN 0.196 nan 8.240 nan 0.000 0.481 46 F N 1.531 121.468 119.950 -0.021 0.000 2.508 46 F HA 0.636 5.163 4.527 -0.000 0.000 0.325 46 F C -0.219 175.446 175.800 -0.225 0.000 1.090 46 F CA -0.966 56.955 58.000 -0.131 0.000 0.945 46 F CB 2.366 41.288 39.000 -0.130 0.000 1.156 46 F HN 0.418 nan 8.300 nan 0.000 0.463 47 V N 3.227 123.113 119.914 -0.047 0.000 2.357 47 V HA 0.219 4.339 4.120 -0.000 0.000 0.284 47 V C -0.129 175.892 176.094 -0.122 0.000 1.018 47 V CA -0.874 61.384 62.300 -0.070 0.000 0.841 47 V CB 0.821 32.657 31.823 0.022 0.000 0.991 47 V HN 0.620 nan 8.190 nan 0.000 0.437 48 H N 4.700 123.820 119.070 0.084 0.000 2.970 48 H HA 0.444 5.000 4.556 0.000 0.000 0.226 48 H C -0.135 175.216 175.328 0.038 0.000 1.909 48 H CA 0.011 56.088 56.048 0.048 0.000 1.388 48 H CB 0.103 29.867 29.762 0.002 0.000 1.773 48 H HN 0.643 nan 8.280 nan 0.000 0.559 49 E N 0.513 120.777 120.200 0.106 0.000 2.433 49 E HA 0.174 4.524 4.350 -0.000 0.000 0.278 49 E C -0.098 176.546 176.600 0.073 0.000 0.976 49 E CA -0.707 55.743 56.400 0.083 0.000 0.793 49 E CB 1.801 31.544 29.700 0.072 0.000 1.311 49 E HN 0.393 nan 8.360 nan 0.000 0.460 50 S N 0.065 115.801 115.700 0.060 0.000 2.596 50 S HA 0.075 4.545 4.470 -0.000 0.000 0.260 50 S C 1.174 175.813 174.600 0.064 0.000 1.336 50 S CA -0.464 57.769 58.200 0.056 0.000 0.993 50 S CB 0.602 63.827 63.200 0.042 0.000 0.923 50 S HN 0.513 nan 8.310 nan 0.000 0.567 51 L N 1.489 122.750 121.223 0.063 0.000 2.056 51 L HA 0.122 4.462 4.340 -0.000 0.000 0.207 51 L C 2.627 179.527 176.870 0.050 0.000 1.078 51 L CA 2.243 57.128 54.840 0.076 0.000 0.749 51 L CB -1.630 40.471 42.059 0.071 0.000 0.901 51 L HN 0.939 nan 8.230 nan 0.000 0.433 52 A N -0.915 121.925 122.820 0.033 0.000 1.940 52 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 52 A C 2.065 179.656 177.584 0.012 0.000 1.176 52 A CA 2.013 54.059 52.037 0.015 0.000 0.631 52 A CB -0.978 18.030 19.000 0.014 0.000 0.814 52 A HN 0.527 nan 8.150 nan 0.000 0.446 53 D N -0.859 119.557 120.400 0.026 0.000 2.144 53 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 53 D C 1.822 178.134 176.300 0.020 0.000 0.984 53 D CA 1.372 55.387 54.000 0.026 0.000 0.834 53 D CB 0.034 40.857 40.800 0.038 0.000 0.955 53 D HN 0.195 nan 8.370 nan 0.000 0.465 54 V N -0.020 119.916 119.914 0.037 0.000 2.535 54 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 54 V C 2.242 178.320 176.094 -0.027 0.000 1.045 54 V CA 1.176 63.501 62.300 0.040 0.000 1.058 54 V CB -0.376 31.527 31.823 0.134 0.000 0.689 54 V HN 0.197 nan 8.190 nan 0.000 0.461 55 Q N 0.245 120.024 119.800 -0.036 0.000 2.124 55 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 55 Q C 2.388 178.321 176.000 -0.112 0.000 0.977 55 Q CA 1.613 57.362 55.803 -0.091 0.000 0.850 55 Q CB -0.409 28.292 28.738 -0.063 0.000 0.901 55 Q HN 0.656 nan 8.270 nan 0.000 0.429 56 A N 0.431 123.205 122.820 -0.077 0.000 2.024 56 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 56 A C 2.213 179.715 177.584 -0.138 0.000 1.164 56 A CA 1.143 53.129 52.037 -0.085 0.000 0.643 56 A CB -0.511 18.466 19.000 -0.038 0.000 0.806 56 A HN 0.227 nan 8.150 nan 0.000 0.451 57 V N -1.128 118.704 119.914 -0.138 0.000 2.913 57 V HA -0.262 3.858 4.120 -0.000 0.000 0.260 57 V C 2.215 178.142 176.094 -0.279 0.000 1.098 57 V CA 1.570 63.764 62.300 -0.176 0.000 1.121 57 V CB -1.134 30.631 31.823 -0.098 0.000 0.714 57 V HN 0.707 nan 8.190 nan 0.000 0.487 58 c N 0.062 118.452 118.600 -0.349 0.000 2.466 58 c HA -0.022 4.548 4.570 -0.000 0.000 0.283 58 c C 2.401 175.962 174.090 -0.883 0.000 1.472 58 c CA 1.030 56.969 56.329 -0.650 0.000 1.765 58 c CB -1.344 40.902 42.510 -0.440 0.000 1.724 58 c HN 0.580 nan 8.230 nan 0.000 0.560 59 S N -0.728 114.676 115.700 -0.493 0.000 2.578 59 S HA 0.106 4.576 4.470 -0.000 0.000 0.231 59 S C 0.814 175.281 174.600 -0.221 0.000 0.994 59 S CA -0.121 57.884 58.200 -0.325 0.000 0.956 59 S CB 0.330 63.430 63.200 -0.167 0.000 0.870 59 S HN 0.687 nan 8.310 nan 0.000 0.494 60 Q N 1.520 121.140 119.800 -0.299 0.000 3.028 60 Q HA 0.324 4.664 4.340 -0.000 0.000 0.204 60 Q C 0.182 176.107 176.000 -0.124 0.000 1.155 60 Q CA -0.511 55.035 55.803 -0.429 0.000 0.447 60 Q CB 0.190 28.385 28.738 -0.905 0.000 5.412 60 Q HN 0.096 nan 8.270 nan 0.000 0.322 61 K N 2.163 122.441 120.400 -0.203 0.000 2.349 61 K HA 0.019 4.339 4.320 -0.000 0.000 0.289 61 K C -0.539 176.109 176.600 0.079 0.000 1.064 61 K CA -0.023 56.300 56.287 0.059 0.000 0.947 61 K CB 0.240 32.794 32.500 0.090 0.000 1.007 61 K HN 0.379 nan 8.250 nan 0.000 0.478 62 N N 4.206 122.941 118.700 0.058 0.000 2.470 62 N HA 0.117 4.857 4.740 -0.000 0.000 0.268 62 N C -0.928 174.475 175.510 -0.178 0.000 1.136 62 N CA -0.269 52.642 53.050 -0.231 0.000 0.961 62 N CB 0.859 39.224 38.487 -0.203 0.000 1.067 62 N HN 0.407 nan 8.380 nan 0.000 0.468 63 V N 0.211 119.983 119.914 -0.237 0.000 3.114 63 V HA 0.781 4.901 4.120 -0.000 0.000 0.308 63 V C -0.020 175.972 176.094 -0.171 0.000 1.168 63 V CA -1.250 60.962 62.300 -0.147 0.000 1.015 63 V CB 0.903 32.666 31.823 -0.100 0.000 1.050 63 V HN 0.730 nan 8.190 nan 0.000 0.433 64 A N 1.220 123.970 122.820 -0.117 0.000 2.445 64 A HA 0.552 4.872 4.320 -0.000 0.000 0.242 64 A C 0.426 177.953 177.584 -0.095 0.000 1.075 64 A CA 0.063 52.038 52.037 -0.104 0.000 0.777 64 A CB -0.137 18.821 19.000 -0.070 0.000 1.013 64 A HN 1.246 nan 8.150 nan 0.000 0.493 65 c N 1.554 120.101 118.600 -0.089 0.000 2.443 65 c HA 0.307 4.877 4.570 -0.000 0.000 0.369 65 c C 1.997 176.058 174.090 -0.049 0.000 1.241 65 c CA -0.781 55.506 56.329 -0.071 0.000 2.413 65 c CB 0.876 43.344 42.510 -0.069 0.000 2.451 65 c HN 0.990 nan 8.230 nan 0.000 0.595 66 K N 2.020 122.397 120.400 -0.038 0.000 2.113 66 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 66 K C 1.251 177.836 176.600 -0.024 0.000 1.047 66 K CA 1.779 58.050 56.287 -0.027 0.000 0.928 66 K CB -0.291 32.196 32.500 -0.021 0.000 0.716 66 K HN 0.795 nan 8.250 nan 0.000 0.446 67 N N -0.469 118.216 118.700 -0.025 0.000 2.314 67 N HA 0.001 4.741 4.740 -0.000 0.000 0.200 67 N C 0.989 176.486 175.510 -0.022 0.000 1.135 67 N CA 0.918 53.956 53.050 -0.020 0.000 0.835 67 N CB 0.594 39.071 38.487 -0.016 0.000 0.989 67 N HN 0.276 nan 8.380 nan 0.000 0.478 68 G N -0.381 108.401 108.800 -0.030 0.000 2.199 68 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 68 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 68 G C -0.114 174.764 174.900 -0.037 0.000 0.982 68 G CA 0.152 45.233 45.100 -0.032 0.000 0.632 68 G HN 0.524 nan 8.290 nan 0.000 0.529 69 Q N 0.554 120.332 119.800 -0.037 0.000 2.432 69 Q HA 0.425 4.765 4.340 -0.000 0.000 0.264 69 Q C 1.601 177.561 176.000 -0.066 0.000 1.035 69 Q CA 0.905 56.685 55.803 -0.039 0.000 0.908 69 Q CB 0.444 29.163 28.738 -0.031 0.000 1.280 69 Q HN 0.475 nan 8.270 nan 0.000 0.455 70 T N -1.437 113.078 114.554 -0.065 0.000 3.223 70 T HA 0.085 4.435 4.350 -0.000 0.000 0.259 70 T C 0.208 174.815 174.700 -0.155 0.000 1.015 70 T CA -0.383 61.654 62.100 -0.105 0.000 0.908 70 T CB -0.181 68.645 68.868 -0.071 0.000 1.054 70 T HN 0.587 nan 8.240 nan 0.000 0.567 71 N N 0.376 118.995 118.700 -0.135 0.000 2.389 71 N HA 0.200 4.940 4.740 -0.000 0.000 0.260 71 N C -0.644 174.755 175.510 -0.186 0.000 1.191 71 N CA -0.541 52.444 53.050 -0.109 0.000 0.885 71 N CB -0.744 37.740 38.487 -0.004 0.000 1.162 71 N HN 0.291 nan 8.380 nan 0.000 0.512 72 c N 0.413 118.757 118.600 -0.427 0.000 2.454 72 c HA 0.662 5.232 4.570 -0.000 0.000 0.336 72 c C -0.829 172.843 174.090 -0.697 0.000 1.189 72 c CA -0.473 55.651 56.329 -0.342 0.000 1.877 72 c CB -0.033 42.366 42.510 -0.186 0.000 2.348 72 c HN 0.445 nan 8.230 nan 0.000 0.508 73 Y N 0.355 120.602 120.300 -0.088 0.000 2.534 73 Y HA 0.506 5.056 4.550 -0.000 0.000 0.345 73 Y C -0.168 175.672 175.900 -0.099 0.000 1.031 73 Y CA -0.620 57.419 58.100 -0.101 0.000 1.022 73 Y CB 1.277 39.660 38.460 -0.128 0.000 1.292 73 Y HN 0.611 nan 8.280 nan 0.000 0.459 74 Q N 1.767 121.586 119.800 0.031 0.000 2.282 74 Q HA 0.536 4.876 4.340 -0.000 0.000 0.260 74 Q C -0.710 175.264 176.000 -0.043 0.000 0.964 74 Q CA -0.895 54.908 55.803 -0.000 0.000 0.880 74 Q CB 1.476 30.201 28.738 -0.022 0.000 1.286 74 Q HN 0.812 nan 8.270 nan 0.000 0.445 75 S N 2.735 118.449 115.700 0.023 0.000 2.562 75 S HA 0.071 4.541 4.470 -0.000 0.000 0.281 75 S C 0.405 175.098 174.600 0.154 0.000 1.333 75 S CA -0.388 57.821 58.200 0.014 0.000 1.052 75 S CB 0.368 63.616 63.200 0.081 0.000 0.884 75 S HN 0.648 nan 8.310 nan 0.000 0.506 76 Y N 1.887 122.277 120.300 0.151 0.000 2.242 76 Y HA 0.066 4.616 4.550 -0.000 0.000 0.291 76 Y C 1.562 177.619 175.900 0.261 0.000 1.137 76 Y CA 0.240 58.431 58.100 0.151 0.000 1.181 76 Y CB -0.720 37.790 38.460 0.084 0.000 0.989 76 Y HN 0.583 nan 8.280 nan 0.000 0.527 77 S N -0.413 115.479 115.700 0.321 0.000 2.651 77 S HA 0.378 4.848 4.470 -0.000 0.000 0.291 77 S C 0.241 174.775 174.600 -0.110 0.000 1.141 77 S CA -0.740 57.542 58.200 0.137 0.000 1.027 77 S CB 1.433 64.685 63.200 0.087 0.000 1.043 77 S HN 0.292 nan 8.310 nan 0.000 0.530 78 T N 0.120 114.451 114.554 -0.373 0.000 2.813 78 T HA 0.592 4.942 4.350 -0.000 0.000 0.297 78 T C -0.151 174.457 174.700 -0.152 0.000 1.036 78 T CA -0.425 61.403 62.100 -0.452 0.000 1.044 78 T CB 0.035 68.668 68.868 -0.392 0.000 0.993 78 T HN 0.510 nan 8.240 nan 0.000 0.535 79 M N 1.154 120.699 119.600 -0.091 0.000 2.593 79 M HA 0.382 4.862 4.480 -0.000 0.000 0.290 79 M C -0.056 176.254 176.300 0.017 0.000 1.244 79 M CA -0.909 54.383 55.300 -0.013 0.000 0.857 79 M CB 2.690 35.300 32.600 0.018 0.000 1.738 79 M HN 0.746 nan 8.290 nan 0.000 0.461 80 S N 3.206 118.939 115.700 0.054 0.000 2.430 80 S HA 0.572 5.042 4.470 -0.000 0.000 0.282 80 S C -0.653 174.064 174.600 0.195 0.000 1.186 80 S CA -0.602 57.656 58.200 0.095 0.000 1.060 80 S CB -0.484 62.768 63.200 0.086 0.000 0.966 80 S HN 0.541 nan 8.310 nan 0.000 0.501 81 I N 1.740 122.418 120.570 0.179 0.000 3.145 81 I HA 0.744 4.914 4.170 -0.000 0.000 0.313 81 I C -0.922 175.324 176.117 0.215 0.000 1.122 81 I CA -0.832 60.574 61.300 0.176 0.000 0.987 81 I CB 2.426 40.474 38.000 0.080 0.000 1.236 81 I HN 0.324 nan 8.210 nan 0.000 0.453 82 T N 1.684 116.361 114.554 0.206 0.000 2.881 82 T HA 0.381 4.731 4.350 -0.000 0.000 0.291 82 T C -1.242 173.577 174.700 0.199 0.000 0.990 82 T CA -0.358 61.887 62.100 0.241 0.000 0.976 82 T CB 1.290 70.394 68.868 0.393 0.000 0.970 82 T HN 0.599 nan 8.240 nan 0.000 0.438 83 D N 1.388 121.873 120.400 0.142 0.000 2.210 83 D HA 0.508 5.148 4.640 -0.000 0.000 0.249 83 D C -0.555 175.823 176.300 0.131 0.000 1.062 83 D CA -0.114 53.947 54.000 0.101 0.000 0.891 83 D CB 0.765 41.611 40.800 0.077 0.000 1.186 83 D HN 0.451 nan 8.370 nan 0.000 0.432 84 c N 2.439 121.094 118.600 0.091 0.000 2.344 84 c HA 0.535 5.105 4.570 -0.000 0.000 0.326 84 c C -0.020 174.166 174.090 0.161 0.000 1.201 84 c CA -0.792 55.595 56.329 0.097 0.000 1.410 84 c CB -0.052 42.403 42.510 -0.092 0.000 2.070 84 c HN 0.543 nan 8.230 nan 0.000 0.445 85 R N 2.132 122.782 120.500 0.250 0.000 2.562 85 R HA 0.422 4.762 4.340 -0.000 0.000 0.298 85 R C -0.177 176.312 176.300 0.315 0.000 0.961 85 R CA -0.286 55.959 56.100 0.242 0.000 0.881 85 R CB 1.078 31.458 30.300 0.134 0.000 1.159 85 R HN 0.870 nan 8.270 nan 0.000 0.450 86 E N 2.542 122.873 120.200 0.219 0.000 2.344 86 E HA 0.016 4.366 4.350 -0.000 0.000 0.270 86 E C -0.559 175.999 176.600 -0.070 0.000 1.021 86 E CA -0.343 55.991 56.400 -0.110 0.000 0.887 86 E CB 0.860 30.450 29.700 -0.183 0.000 0.997 86 E HN 0.629 nan 8.360 nan 0.000 0.429 87 T N 1.684 116.170 114.554 -0.113 0.000 2.918 87 T HA 0.205 4.555 4.350 -0.000 0.000 0.302 87 T C 1.286 175.953 174.700 -0.056 0.000 1.045 87 T CA -0.174 61.895 62.100 -0.052 0.000 1.114 87 T CB 1.383 70.224 68.868 -0.044 0.000 0.965 87 T HN 0.557 nan 8.240 nan 0.000 0.540 88 G N 1.622 110.406 108.800 -0.027 0.000 2.501 88 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.220 88 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.220 88 G C 1.547 176.431 174.900 -0.027 0.000 1.114 88 G CA 0.695 45.782 45.100 -0.023 0.000 0.757 88 G HN 0.751 nan 8.290 nan 0.000 0.559 89 S N -0.130 115.551 115.700 -0.032 0.000 2.425 89 S HA 0.105 4.575 4.470 -0.000 0.000 0.225 89 S C 1.491 176.067 174.600 -0.041 0.000 1.024 89 S CA 0.140 58.323 58.200 -0.029 0.000 0.951 89 S CB 0.011 63.196 63.200 -0.025 0.000 0.796 89 S HN 0.342 nan 8.310 nan 0.000 0.498 90 S N 2.084 117.743 115.700 -0.069 0.000 2.593 90 S HA 0.062 4.532 4.470 -0.000 0.000 0.300 90 S C -0.467 174.100 174.600 -0.054 0.000 1.267 90 S CA 0.359 58.503 58.200 -0.093 0.000 1.065 90 S CB -0.076 63.010 63.200 -0.190 0.000 0.807 90 S HN 0.298 nan 8.310 nan 0.000 0.499 91 K N 3.835 124.218 120.400 -0.029 0.000 2.619 91 K HA 0.094 4.414 4.320 -0.000 0.000 0.251 91 K C -1.264 175.367 176.600 0.051 0.000 0.987 91 K CA -0.673 55.625 56.287 0.018 0.000 0.844 91 K CB 1.228 33.735 32.500 0.011 0.000 1.237 91 K HN 0.687 nan 8.250 nan 0.000 0.447 92 Y N 5.130 125.408 120.300 -0.037 0.000 2.986 92 Y HA -0.094 4.456 4.550 -0.000 0.000 0.342 92 Y C -1.205 174.685 175.900 -0.016 0.000 1.275 92 Y CA -0.218 57.869 58.100 -0.022 0.000 1.527 92 Y CB 0.587 39.040 38.460 -0.012 0.000 1.296 92 Y HN 0.492 nan 8.280 nan 0.000 0.628 93 P HA 0.033 nan 4.420 nan 0.000 0.256 93 P C -1.009 176.090 177.300 -0.335 0.000 1.384 93 P CA 0.316 62.807 63.100 -1.014 0.000 0.879 93 P CB 0.120 31.187 31.700 -1.054 0.000 1.403 94 N N 0.783 119.386 118.700 -0.162 0.000 2.678 94 N HA 0.112 4.852 4.740 -0.000 0.000 0.231 94 N C -0.551 174.926 175.510 -0.055 0.000 1.038 94 N CA -0.169 52.829 53.050 -0.086 0.000 0.932 94 N CB 0.395 38.840 38.487 -0.070 0.000 1.176 94 N HN 0.094 nan 8.380 nan 0.000 0.511 95 c N 1.934 120.515 118.600 -0.031 0.000 2.289 95 c HA 0.553 5.123 4.570 -0.000 0.000 0.340 95 c C 1.016 175.011 174.090 -0.158 0.000 1.152 95 c CA -0.996 55.283 56.329 -0.085 0.000 1.650 95 c CB -1.465 41.096 42.510 0.086 0.000 2.203 95 c HN 0.579 nan 8.230 nan 0.000 0.511 96 A N 4.115 126.772 122.820 -0.271 0.000 2.288 96 A HA 0.787 5.107 4.320 -0.000 0.000 0.320 96 A C -1.064 176.316 177.584 -0.341 0.000 1.217 96 A CA -0.261 51.666 52.037 -0.182 0.000 0.840 96 A CB 0.463 19.407 19.000 -0.093 0.000 1.179 96 A HN 0.796 nan 8.150 nan 0.000 0.504 97 Y N 0.773 121.096 120.300 0.038 0.000 2.524 97 Y HA 0.514 5.064 4.550 -0.000 0.000 0.344 97 Y C 0.396 176.329 175.900 0.055 0.000 1.012 97 Y CA -0.652 57.478 58.100 0.049 0.000 1.068 97 Y CB 2.076 40.574 38.460 0.062 0.000 1.249 97 Y HN 0.637 nan 8.280 nan 0.000 0.468 98 K N 1.648 122.189 120.400 0.235 0.000 2.240 98 K HA 0.406 4.726 4.320 -0.000 0.000 0.271 98 K C -0.975 175.732 176.600 0.178 0.000 1.018 98 K CA -0.291 56.090 56.287 0.157 0.000 0.874 98 K CB 0.816 33.383 32.500 0.111 0.000 1.098 98 K HN 0.727 nan 8.250 nan 0.000 0.458 99 T N 2.296 116.947 114.554 0.161 0.000 2.909 99 T HA 0.264 4.614 4.350 -0.000 0.000 0.289 99 T C -0.577 174.196 174.700 0.122 0.000 1.005 99 T CA -0.136 62.066 62.100 0.171 0.000 1.084 99 T CB 1.265 70.249 68.868 0.194 0.000 0.975 99 T HN 0.533 nan 8.240 nan 0.000 0.509 100 T N 2.862 117.487 114.554 0.119 0.000 3.348 100 T HA 0.227 4.577 4.350 -0.000 0.000 0.328 100 T C -0.639 174.105 174.700 0.073 0.000 0.913 100 T CA -0.713 61.435 62.100 0.081 0.000 1.043 100 T CB 1.440 70.353 68.868 0.076 0.000 1.021 100 T HN 0.470 nan 8.240 nan 0.000 0.461 101 Q N 2.290 122.114 119.800 0.039 0.000 2.352 101 Q HA 0.705 5.045 4.340 -0.000 0.000 0.260 101 Q C -0.572 175.445 176.000 0.028 0.000 0.976 101 Q CA 0.093 55.909 55.803 0.022 0.000 0.881 101 Q CB 0.669 29.385 28.738 -0.037 0.000 1.235 101 Q HN 0.902 nan 8.270 nan 0.000 0.419 102 A N 3.718 126.560 122.820 0.038 0.000 2.610 102 A HA 0.644 4.964 4.320 -0.000 0.000 0.291 102 A C -1.631 175.968 177.584 0.025 0.000 1.086 102 A CA -0.944 51.111 52.037 0.029 0.000 0.677 102 A CB 1.453 20.475 19.000 0.038 0.000 1.278 102 A HN 0.779 nan 8.150 nan 0.000 0.414 103 N N 1.741 120.445 118.700 0.007 0.000 2.573 103 N HA 0.406 5.146 4.740 -0.000 0.000 0.262 103 N C -1.215 174.274 175.510 -0.034 0.000 1.029 103 N CA -0.417 52.625 53.050 -0.013 0.000 0.882 103 N CB 1.586 40.059 38.487 -0.024 0.000 1.204 103 N HN 0.505 nan 8.380 nan 0.000 0.519 104 K N 0.722 121.099 120.400 -0.038 0.000 2.466 104 K HA 0.396 4.716 4.320 -0.000 0.000 0.260 104 K C -0.711 175.836 176.600 -0.089 0.000 1.011 104 K CA -0.722 55.541 56.287 -0.040 0.000 0.871 104 K CB 1.546 34.065 32.500 0.030 0.000 1.404 104 K HN 0.455 nan 8.250 nan 0.000 0.450 105 H N 0.605 119.695 119.070 0.033 0.000 2.582 105 H HA 0.282 4.838 4.556 -0.000 0.000 0.345 105 H C 0.253 175.595 175.328 0.023 0.000 1.104 105 H CA -0.234 55.833 56.048 0.032 0.000 1.390 105 H CB 0.519 30.302 29.762 0.035 0.000 1.461 105 H HN 0.396 nan 8.280 nan 0.000 0.551 106 I N 0.520 121.165 120.570 0.125 0.000 2.577 106 I HA 0.516 4.686 4.170 -0.000 0.000 0.305 106 I C -0.691 175.464 176.117 0.063 0.000 0.986 106 I CA -0.808 60.537 61.300 0.076 0.000 1.189 106 I CB 1.567 39.603 38.000 0.059 0.000 1.355 106 I HN 0.416 nan 8.210 nan 0.000 0.476 107 I N 5.657 126.248 120.570 0.035 0.000 2.418 107 I HA 0.435 4.605 4.170 -0.000 0.000 0.287 107 I C -0.473 175.648 176.117 0.008 0.000 1.008 107 I CA -0.907 60.403 61.300 0.017 0.000 1.104 107 I CB 1.937 39.935 38.000 -0.004 0.000 1.264 107 I HN 0.545 nan 8.210 nan 0.000 0.438 108 V N 2.774 122.696 119.914 0.013 0.000 2.864 108 V HA 0.919 5.039 4.120 -0.000 0.000 0.314 108 V C -0.019 176.065 176.094 -0.016 0.000 1.073 108 V CA -0.709 61.579 62.300 -0.019 0.000 0.956 108 V CB 1.717 33.488 31.823 -0.087 0.000 1.023 108 V HN 0.735 nan 8.190 nan 0.000 0.435 109 A N 2.299 125.081 122.820 -0.063 0.000 2.290 109 A HA 0.762 5.082 4.320 -0.000 0.000 0.310 109 A C -0.122 177.397 177.584 -0.109 0.000 1.202 109 A CA -0.330 51.672 52.037 -0.057 0.000 0.837 109 A CB 0.400 19.357 19.000 -0.073 0.000 1.139 109 A HN 1.141 nan 8.150 nan 0.000 0.509 110 c N 1.577 120.152 118.600 -0.040 0.000 2.561 110 c HA 0.833 5.403 4.570 -0.000 0.000 0.319 110 c C 0.131 174.139 174.090 -0.137 0.000 1.198 110 c CA -0.514 55.749 56.329 -0.110 0.000 1.665 110 c CB 0.995 43.457 42.510 -0.079 0.000 2.258 110 c HN 0.967 nan 8.230 nan 0.000 0.493 111 E N -0.189 119.882 120.200 -0.215 0.000 2.433 111 E HA 0.537 4.887 4.350 -0.000 0.000 0.278 111 E C -0.338 176.174 176.600 -0.147 0.000 0.976 111 E CA -0.637 55.590 56.400 -0.290 0.000 0.793 111 E CB 1.920 31.213 29.700 -0.678 0.000 1.311 111 E HN 0.826 nan 8.360 nan 0.000 0.460 112 G N 0.471 109.260 108.800 -0.018 0.000 2.572 112 G HA2 0.301 4.261 3.960 -0.000 0.000 0.261 112 G HA3 0.301 4.261 3.960 -0.000 0.000 0.261 112 G C -0.476 174.454 174.900 0.050 0.000 1.197 112 G CA -0.062 45.067 45.100 0.048 0.000 0.870 112 G HN 0.339 nan 8.290 nan 0.000 0.548 113 N N 0.519 119.239 118.700 0.034 0.000 2.519 113 N HA 0.414 5.154 4.740 -0.000 0.000 0.286 113 N C -1.869 173.663 175.510 0.036 0.000 1.079 113 N CA -1.195 51.876 53.050 0.035 0.000 0.878 113 N CB 1.499 39.988 38.487 0.004 0.000 1.375 113 N HN 0.484 nan 8.380 nan 0.000 0.514 114 P HA 0.190 nan 4.420 nan 0.000 0.274 114 P C -1.460 175.924 177.300 0.140 0.000 1.246 114 P CA -0.151 62.995 63.100 0.077 0.000 0.795 114 P CB 0.702 32.432 31.700 0.051 0.000 1.006 115 Y N 1.547 121.842 120.300 -0.009 0.000 2.345 115 Y HA 0.431 4.981 4.550 0.000 0.000 0.331 115 Y C -0.434 175.460 175.900 -0.011 0.000 0.959 115 Y CA -0.699 57.395 58.100 -0.010 0.000 1.204 115 Y CB 0.827 39.282 38.460 -0.009 0.000 1.135 115 Y HN 0.336 nan 8.280 nan 0.000 0.477 116 V N 3.295 123.107 119.914 -0.171 0.000 3.141 116 V HA 0.788 4.908 4.120 -0.000 0.000 0.312 116 V C -2.610 173.336 176.094 -0.247 0.000 1.157 116 V CA -2.756 59.445 62.300 -0.164 0.000 1.041 116 V CB 1.115 32.892 31.823 -0.077 0.000 1.071 116 V HN 0.632 nan 8.190 nan 0.000 0.441 117 P HA 0.454 nan 4.420 nan 0.000 0.271 117 P C 0.301 177.498 177.300 -0.171 0.000 1.216 117 P CA 0.079 63.083 63.100 -0.160 0.000 0.771 117 P CB 1.197 32.848 31.700 -0.081 0.000 0.864 118 V N -1.558 118.219 119.914 -0.228 0.000 3.426 118 V HA 0.309 4.429 4.120 -0.000 0.000 0.271 118 V C 0.136 175.867 176.094 -0.604 0.000 1.530 118 V CA 0.361 62.435 62.300 -0.376 0.000 1.021 118 V CB -0.380 31.186 31.823 -0.428 0.000 0.824 118 V HN 0.488 nan 8.190 nan 0.000 0.432 119 H N -0.217 118.844 119.070 -0.014 0.000 2.961 119 H HA 0.530 5.086 4.556 -0.000 0.000 0.371 119 H C -1.895 173.461 175.328 0.046 0.000 1.190 119 H CA -0.876 55.187 56.048 0.026 0.000 1.138 119 H CB 2.525 32.290 29.762 0.005 0.000 1.816 119 H HN 0.244 nan 8.280 nan 0.000 0.551 120 F N 1.980 121.994 119.950 0.106 0.000 2.361 120 F HA 0.134 4.661 4.527 0.000 0.000 0.364 120 F C 0.885 176.715 175.800 0.049 0.000 1.120 120 F CA -0.316 57.714 58.000 0.049 0.000 1.102 120 F CB 0.599 39.616 39.000 0.028 0.000 1.183 120 F HN 0.539 nan 8.300 nan 0.000 0.476 121 D N 3.663 123.918 120.400 -0.242 0.000 2.149 121 D HA 0.343 4.983 4.640 -0.000 0.000 0.206 121 D C -0.029 176.221 176.300 -0.082 0.000 0.967 121 D CA 1.331 55.265 54.000 -0.110 0.000 0.848 121 D CB 0.421 41.146 40.800 -0.124 0.000 0.998 121 D HN 0.595 nan 8.370 nan 0.000 0.474 122 A N -1.258 121.401 122.820 -0.269 0.000 2.515 122 A HA 0.569 4.889 4.320 -0.000 0.000 0.292 122 A C -1.489 176.034 177.584 -0.102 0.000 1.065 122 A CA -0.259 51.749 52.037 -0.048 0.000 0.641 122 A CB 0.828 19.816 19.000 -0.021 0.000 1.306 122 A HN 0.191 nan 8.150 nan 0.000 0.441 123 S N -0.256 115.501 115.700 0.096 0.000 2.561 123 S HA 0.741 5.211 4.470 -0.000 0.000 0.303 123 S C -0.623 174.009 174.600 0.053 0.000 1.110 123 S CA -0.281 57.984 58.200 0.109 0.000 1.034 123 S CB 1.064 64.400 63.200 0.225 0.000 1.010 123 S HN 2.147 nan 8.310 nan 0.000 0.482 124 V N 0.000 119.928 119.914 0.023 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 124 V CA 0.000 62.309 62.300 0.015 0.000 1.235 124 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556