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 2blp_1_A 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 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.293 56.287 0.009 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 2.099 122.306 120.200 0.011 0.000 2.360 2 E HA 0.062 4.413 4.350 0.001 0.000 0.269 2 E C -0.177 176.432 176.600 0.015 0.000 1.022 2 E CA -0.101 56.306 56.400 0.012 0.000 0.887 2 E CB 0.809 30.516 29.700 0.012 0.000 0.990 2 E HN 0.511 nan 8.360 nan 0.000 0.426 3 T N 1.330 115.892 114.554 0.013 0.000 2.856 3 T HA 0.195 4.545 4.350 0.001 0.000 0.306 3 T C 1.206 175.913 174.700 0.013 0.000 1.062 3 T CA -0.100 62.006 62.100 0.011 0.000 1.083 3 T CB 1.454 70.326 68.868 0.007 0.000 0.984 3 T HN 0.523 nan 8.240 nan 0.000 0.542 4 A N 2.011 124.830 122.820 -0.001 0.000 1.908 4 A HA 0.152 4.473 4.320 0.001 0.000 0.218 4 A C 2.684 180.271 177.584 0.004 0.000 1.181 4 A CA 1.865 53.892 52.037 -0.017 0.000 0.627 4 A CB -1.524 17.432 19.000 -0.074 0.000 0.818 4 A HN 1.287 nan 8.150 nan 0.000 0.445 5 A N -0.279 122.536 122.820 -0.007 0.000 1.898 5 A HA 0.195 4.516 4.320 0.001 0.000 0.216 5 A C 2.485 180.124 177.584 0.092 0.000 1.181 5 A CA 1.994 54.040 52.037 0.015 0.000 0.620 5 A CB -0.933 18.054 19.000 -0.021 0.000 0.819 5 A HN 1.038 nan 8.150 nan 0.000 0.442 6 A N -0.234 122.621 122.820 0.059 0.000 1.930 6 A HA -0.125 4.195 4.320 0.001 0.000 0.217 6 A C 2.116 179.738 177.584 0.064 0.000 1.175 6 A CA 1.883 53.956 52.037 0.059 0.000 0.627 6 A CB -0.421 18.598 19.000 0.032 0.000 0.815 6 A HN 0.554 nan 8.150 nan 0.000 0.443 7 K N -1.374 119.063 120.400 0.061 0.000 2.057 7 K HA -0.173 4.147 4.320 0.001 0.000 0.207 7 K C 1.789 178.422 176.600 0.055 0.000 1.049 7 K CA 1.684 57.996 56.287 0.042 0.000 0.931 7 K CB -0.348 32.179 32.500 0.046 0.000 0.714 7 K HN 0.394 nan 8.250 nan 0.000 0.440 8 F N 2.234 122.193 119.950 0.015 0.000 2.134 8 F HA -0.168 4.359 4.527 0.000 0.000 0.299 8 F C 1.785 177.628 175.800 0.072 0.000 1.097 8 F CA 1.803 59.863 58.000 0.099 0.000 1.264 8 F CB -0.060 38.988 39.000 0.080 0.000 1.001 8 F HN 0.145 nan 8.300 nan 0.000 0.479 9 E N -0.049 120.280 120.200 0.215 0.000 2.051 9 E HA -0.274 4.076 4.350 0.001 0.000 0.192 9 E C 2.346 178.927 176.600 -0.031 0.000 0.991 9 E CA 1.453 57.924 56.400 0.117 0.000 0.799 9 E CB -0.323 29.457 29.700 0.132 0.000 0.748 9 E HN 0.378 nan 8.360 nan 0.000 0.449 10 R N 0.904 121.378 120.500 -0.043 0.000 2.081 10 R HA -0.182 4.159 4.340 0.001 0.000 0.235 10 R C 2.171 178.383 176.300 -0.147 0.000 1.131 10 R CA 1.668 57.730 56.100 -0.064 0.000 0.960 10 R CB 0.029 30.300 30.300 -0.049 0.000 0.856 10 R HN 0.211 nan 8.270 nan 0.000 0.436 11 Q N -1.428 118.161 119.800 -0.352 0.000 2.187 11 Q HA -0.095 4.246 4.340 0.001 0.000 0.199 11 Q C 0.937 176.302 176.000 -1.058 0.000 0.957 11 Q CA 0.906 56.279 55.803 -0.717 0.000 0.857 11 Q CB 0.357 28.515 28.738 -0.968 0.000 0.929 11 Q HN 0.584 nan 8.270 nan 0.000 0.453 12 H N -2.082 116.669 119.070 -0.533 0.000 3.233 12 H HA 0.260 4.816 4.556 0.001 0.000 0.263 12 H C -0.026 175.121 175.328 -0.302 0.000 1.168 12 H CA 0.011 55.660 56.048 -0.665 0.000 1.159 12 H CB 0.904 30.019 29.762 -1.079 0.000 1.593 12 H HN 0.085 nan 8.280 nan 0.000 0.580 13 M N 1.338 120.924 119.600 -0.023 0.000 2.205 13 M HA 0.223 4.703 4.480 0.001 0.000 0.344 13 M C -0.545 175.810 176.300 0.091 0.000 1.085 13 M CA -0.330 55.008 55.300 0.064 0.000 1.001 13 M CB 1.738 34.387 32.600 0.081 0.000 1.626 13 M HN -0.034 nan 8.290 nan 0.000 0.442 14 D N 1.224 121.639 120.400 0.026 0.000 2.429 14 D HA 0.312 4.952 4.640 0.001 0.000 0.255 14 D C -0.080 176.232 176.300 0.020 0.000 1.257 14 D CA -0.046 53.935 54.000 -0.032 0.000 0.890 14 D CB 0.810 41.523 40.800 -0.145 0.000 1.267 14 D HN 0.415 nan 8.370 nan 0.000 0.521 15 S N 0.013 115.745 115.700 0.053 0.000 2.603 15 S HA -0.065 4.405 4.470 0.001 0.000 0.220 15 S C 1.813 176.461 174.600 0.079 0.000 0.967 15 S CA 0.548 58.794 58.200 0.077 0.000 0.920 15 S CB 0.107 63.344 63.200 0.062 0.000 0.773 15 S HN 0.540 nan 8.310 nan 0.000 0.529 16 S N 1.300 117.045 115.700 0.074 0.000 2.528 16 S HA 0.038 4.508 4.470 0.001 0.000 0.219 16 S C 0.853 175.498 174.600 0.075 0.000 0.985 16 S CA 0.242 58.477 58.200 0.058 0.000 0.914 16 S CB -0.266 62.953 63.200 0.033 0.000 0.776 16 S HN 0.499 nan 8.310 nan 0.000 0.526 17 T N -1.072 113.562 114.554 0.133 0.000 2.906 17 T HA 0.585 4.936 4.350 0.001 0.000 0.295 17 T C 0.776 175.514 174.700 0.063 0.000 1.061 17 T CA -0.108 62.048 62.100 0.094 0.000 1.000 17 T CB 1.703 70.641 68.868 0.116 0.000 1.103 17 T HN 0.122 nan 8.240 nan 0.000 0.486 18 S N 0.519 116.179 115.700 -0.067 0.000 2.461 18 S HA 0.516 4.987 4.470 0.001 0.000 0.228 18 S C 0.866 175.243 174.600 -0.372 0.000 1.005 18 S CA 0.140 58.269 58.200 -0.120 0.000 0.942 18 S CB -0.407 62.741 63.200 -0.087 0.000 0.776 18 S HN 1.634 nan 8.310 nan 0.000 0.514 19 A N 0.041 122.485 122.820 -0.626 0.000 2.583 19 A HA 0.729 5.049 4.320 0.001 0.000 0.292 19 A C -0.614 176.518 177.584 -0.754 0.000 1.045 19 A CA -0.532 50.977 52.037 -0.881 0.000 0.672 19 A CB 0.068 18.828 19.000 -0.400 0.000 1.283 19 A HN 1.051 nan 8.150 nan 0.000 0.419 20 A N 0.789 123.151 122.820 -0.763 0.000 2.548 20 A HA 0.467 4.788 4.320 0.001 0.000 0.247 20 A C 1.242 178.673 177.584 -0.254 0.000 1.067 20 A CA 0.651 52.324 52.037 -0.606 0.000 0.757 20 A CB -0.346 18.298 19.000 -0.594 0.000 0.996 20 A HN 2.043 nan 8.150 nan 0.000 0.504 21 S N 1.041 116.673 115.700 -0.114 0.000 2.535 21 S HA 0.331 4.801 4.470 0.001 0.000 0.214 21 S C 0.612 175.203 174.600 -0.015 0.000 0.980 21 S CA 0.439 58.605 58.200 -0.057 0.000 0.907 21 S CB -0.407 62.777 63.200 -0.027 0.000 0.790 21 S HN 1.887 nan 8.310 nan 0.000 0.510 22 S N 0.497 116.209 115.700 0.020 0.000 2.615 22 S HA 0.472 4.943 4.470 0.001 0.000 0.269 22 S C 0.663 175.308 174.600 0.074 0.000 1.161 22 S CA 0.030 58.255 58.200 0.041 0.000 0.817 22 S CB 0.861 64.088 63.200 0.045 0.000 1.131 22 S HN 0.368 nan 8.310 nan 0.000 0.467 23 S N 1.101 116.838 115.700 0.062 0.000 2.442 23 S HA -0.069 4.402 4.470 0.001 0.000 0.236 23 S C 0.955 175.615 174.600 0.101 0.000 1.007 23 S CA 0.940 59.186 58.200 0.076 0.000 0.965 23 S CB -0.801 62.432 63.200 0.055 0.000 0.773 23 S HN 0.695 nan 8.310 nan 0.000 0.504 24 N N 0.291 119.046 118.700 0.092 0.000 2.336 24 N HA 0.095 4.836 4.740 0.001 0.000 0.189 24 N C 0.950 176.507 175.510 0.078 0.000 1.113 24 N CA 0.259 53.355 53.050 0.077 0.000 0.858 24 N CB -0.343 38.170 38.487 0.043 0.000 0.970 24 N HN 0.605 nan 8.380 nan 0.000 0.471 25 Y N 1.411 121.709 120.300 -0.004 0.000 2.081 25 Y HA -0.339 4.212 4.550 0.002 0.000 0.280 25 Y C 2.330 178.196 175.900 -0.058 0.000 1.163 25 Y CA 1.671 59.749 58.100 -0.036 0.000 1.135 25 Y CB -0.440 38.009 38.460 -0.019 0.000 0.970 25 Y HN 0.040 nan 8.280 nan 0.000 0.498 26 c N 0.809 119.463 118.600 0.091 0.000 2.446 26 c HA -0.166 4.404 4.570 0.001 0.000 0.277 26 c C 2.499 176.510 174.090 -0.131 0.000 1.275 26 c CA 1.183 57.493 56.329 -0.031 0.000 1.727 26 c CB -1.385 41.208 42.510 0.138 0.000 2.010 26 c HN 0.646 nan 8.230 nan 0.000 0.486 27 N N 0.908 119.623 118.700 0.025 0.000 2.061 27 N HA -0.165 4.575 4.740 0.001 0.000 0.193 27 N C 1.760 177.233 175.510 -0.061 0.000 1.030 27 N CA 1.486 54.577 53.050 0.068 0.000 0.856 27 N CB -0.545 37.998 38.487 0.093 0.000 1.023 27 N HN 0.665 nan 8.380 nan 0.000 0.424 28 Q N -0.447 119.268 119.800 -0.141 0.000 2.046 28 Q HA 0.053 4.393 4.340 0.001 0.000 0.200 28 Q C 1.960 177.788 176.000 -0.286 0.000 0.975 28 Q CA 0.975 56.664 55.803 -0.189 0.000 0.836 28 Q CB -0.030 28.587 28.738 -0.202 0.000 0.896 28 Q HN 0.276 nan 8.270 nan 0.000 0.428 29 M N -0.263 119.043 119.600 -0.489 0.000 2.200 29 M HA -0.058 4.423 4.480 0.001 0.000 0.265 29 M C 2.044 178.157 176.300 -0.311 0.000 1.066 29 M CA 1.189 56.125 55.300 -0.608 0.000 1.127 29 M CB -0.519 31.334 32.600 -1.245 0.000 1.379 29 M HN 0.314 nan 8.290 nan 0.000 0.420 30 M N -0.191 119.263 119.600 -0.243 0.000 2.159 30 M HA -0.189 4.292 4.480 0.001 0.000 0.263 30 M C 2.059 178.308 176.300 -0.085 0.000 1.063 30 M CA 1.468 56.660 55.300 -0.180 0.000 1.110 30 M CB -1.277 31.016 32.600 -0.511 0.000 1.374 30 M HN 0.275 nan 8.290 nan 0.000 0.411 31 K N 0.555 120.909 120.400 -0.077 0.000 2.001 31 K HA -0.121 4.200 4.320 0.001 0.000 0.208 31 K C 2.133 178.702 176.600 -0.050 0.000 1.048 31 K CA 1.924 58.191 56.287 -0.033 0.000 0.932 31 K CB 0.045 32.526 32.500 -0.030 0.000 0.715 31 K HN 0.367 nan 8.250 nan 0.000 0.437 32 S N 0.386 116.030 115.700 -0.093 0.000 2.428 32 S HA -0.009 4.461 4.470 0.001 0.000 0.230 32 S C 1.595 176.151 174.600 -0.073 0.000 1.014 32 S CA 0.380 58.527 58.200 -0.089 0.000 0.957 32 S CB -0.115 63.010 63.200 -0.125 0.000 0.784 32 S HN 0.215 nan 8.310 nan 0.000 0.499 33 R N 1.903 122.361 120.500 -0.069 0.000 2.325 33 R HA 0.244 4.584 4.340 0.001 0.000 0.214 33 R C -0.159 176.125 176.300 -0.027 0.000 0.961 33 R CA 0.159 56.239 56.100 -0.033 0.000 1.086 33 R CB -1.720 28.598 30.300 0.031 0.000 1.037 33 R HN 0.686 nan 8.270 nan 0.000 0.493 34 N N 0.342 119.029 118.700 -0.022 0.000 2.754 34 N HA -0.173 4.568 4.740 0.001 0.000 0.248 34 N C -0.007 175.501 175.510 -0.003 0.000 1.093 34 N CA 0.142 53.188 53.050 -0.007 0.000 0.699 34 N CB -1.133 37.349 38.487 -0.007 0.000 1.016 34 N HN 0.205 nan 8.380 nan 0.000 0.552 35 L N -0.499 120.722 121.223 -0.004 0.000 2.628 35 L HA 0.140 4.480 4.340 0.001 0.000 0.229 35 L C 1.545 178.452 176.870 0.061 0.000 1.137 35 L CA 0.825 55.663 54.840 -0.003 0.000 0.909 35 L CB 0.051 42.077 42.059 -0.055 0.000 1.137 35 L HN 0.373 nan 8.230 nan 0.000 0.470 36 T N -5.519 109.091 114.554 0.093 0.000 3.231 36 T HA 0.098 4.449 4.350 0.001 0.000 0.292 36 T C 1.245 176.079 174.700 0.223 0.000 1.001 36 T CA -0.423 61.785 62.100 0.181 0.000 0.920 36 T CB 0.446 69.436 68.868 0.202 0.000 1.140 36 T HN 0.049 nan 8.240 nan 0.000 0.525 37 K N 1.528 122.011 120.400 0.139 0.000 2.002 37 K HA -0.094 4.226 4.320 0.001 0.000 0.209 37 K C 1.123 177.851 176.600 0.213 0.000 1.048 37 K CA 1.985 58.358 56.287 0.144 0.000 0.930 37 K CB 0.069 32.610 32.500 0.067 0.000 0.714 37 K HN 0.237 nan 8.250 nan 0.000 0.438 38 D N -0.545 119.885 120.400 0.050 0.000 2.454 38 D HA 0.043 4.684 4.640 0.001 0.000 0.214 38 D C 0.135 176.022 176.300 -0.689 0.000 1.088 38 D CA 0.209 54.110 54.000 -0.166 0.000 0.855 38 D CB 0.721 41.454 40.800 -0.111 0.000 1.025 38 D HN 0.316 nan 8.370 nan 0.000 0.502 39 R N -0.824 119.425 120.500 -0.419 0.000 2.733 39 R HA 0.488 4.828 4.340 0.001 0.000 0.272 39 R C -1.289 175.000 176.300 -0.017 0.000 1.029 39 R CA -0.708 55.136 56.100 -0.428 0.000 0.888 39 R CB 0.509 30.648 30.300 -0.269 0.000 1.251 39 R HN -0.195 nan 8.270 nan 0.000 0.464 40 c N 1.659 120.308 118.600 0.083 0.000 2.464 40 c HA 0.285 4.855 4.570 0.001 0.000 0.370 40 c C 0.552 174.726 174.090 0.140 0.000 1.267 40 c CA -0.428 56.005 56.329 0.174 0.000 1.781 40 c CB -0.201 42.380 42.510 0.119 0.000 2.431 40 c HN 0.711 nan 8.230 nan 0.000 0.556 41 K N 4.555 125.064 120.400 0.181 0.000 2.447 41 K HA 0.077 4.398 4.320 0.001 0.000 0.281 41 K C -1.543 175.180 176.600 0.204 0.000 1.031 41 K CA -0.725 55.638 56.287 0.127 0.000 1.019 41 K CB 0.767 33.303 32.500 0.059 0.000 0.918 41 K HN 0.360 nan 8.250 nan 0.000 0.476 42 P HA -0.083 nan 4.420 nan 0.000 0.216 42 P C -0.523 176.883 177.300 0.177 0.000 1.153 42 P CA 0.528 63.701 63.100 0.122 0.000 0.844 42 P CB 0.353 32.088 31.700 0.058 0.000 0.787 43 V N -0.716 119.272 119.914 0.123 0.000 2.760 43 V HA 0.532 4.653 4.120 0.001 0.000 0.309 43 V C -0.837 175.264 176.094 0.012 0.000 1.077 43 V CA -0.580 61.775 62.300 0.091 0.000 0.910 43 V CB 2.018 33.881 31.823 0.067 0.000 1.008 43 V HN -0.046 nan 8.190 nan 0.000 0.424 44 N N 1.000 119.662 118.700 -0.062 0.000 2.521 44 N HA 0.513 5.254 4.740 0.001 0.000 0.269 44 N C -1.221 174.083 175.510 -0.344 0.000 1.079 44 N CA -0.276 52.637 53.050 -0.228 0.000 0.980 44 N CB 2.238 40.496 38.487 -0.382 0.000 1.667 44 N HN 0.642 nan 8.380 nan 0.000 0.498 45 T N 2.764 117.040 114.554 -0.462 0.000 2.794 45 T HA 0.517 4.867 4.350 0.001 0.000 0.280 45 T C -0.851 173.437 174.700 -0.687 0.000 0.987 45 T CA -0.107 61.658 62.100 -0.557 0.000 0.993 45 T CB 0.179 68.516 68.868 -0.886 0.000 0.939 45 T HN 0.240 nan 8.240 nan 0.000 0.449 46 F N 1.568 121.374 119.950 -0.240 0.000 2.443 46 F HA 0.563 5.090 4.527 0.000 0.000 0.335 46 F C 0.082 175.700 175.800 -0.302 0.000 1.104 46 F CA -1.056 56.793 58.000 -0.253 0.000 1.013 46 F CB 1.377 40.267 39.000 -0.184 0.000 1.136 46 F HN 0.172 nan 8.300 nan 0.000 0.470 47 V N 3.143 123.016 119.914 -0.067 0.000 2.398 47 V HA 0.226 4.346 4.120 0.001 0.000 0.286 47 V C -0.088 175.963 176.094 -0.072 0.000 1.026 47 V CA -0.806 61.480 62.300 -0.023 0.000 0.868 47 V CB 0.987 32.876 31.823 0.110 0.000 0.982 47 V HN 0.676 nan 8.190 nan 0.000 0.443 48 H N 4.355 123.472 119.070 0.079 0.000 2.483 48 H HA 0.464 5.021 4.556 0.002 0.000 0.224 48 H C -0.320 175.036 175.328 0.047 0.000 1.690 48 H CA -0.194 55.883 56.048 0.048 0.000 1.217 48 H CB 0.452 30.214 29.762 0.000 0.000 1.619 48 H HN 0.647 nan 8.280 nan 0.000 0.528 49 E N 0.699 120.984 120.200 0.141 0.000 2.445 49 E HA 0.193 4.543 4.350 0.001 0.000 0.273 49 E C -0.057 176.599 176.600 0.092 0.000 0.961 49 E CA -0.802 55.663 56.400 0.108 0.000 0.807 49 E CB 1.692 31.453 29.700 0.102 0.000 1.362 49 E HN 0.355 nan 8.360 nan 0.000 0.453 50 S N 0.048 115.793 115.700 0.075 0.000 2.584 50 S HA 0.028 4.498 4.470 0.001 0.000 0.270 50 S C 1.216 175.861 174.600 0.075 0.000 1.346 50 S CA -0.496 57.743 58.200 0.066 0.000 1.018 50 S CB 0.567 63.798 63.200 0.051 0.000 0.899 50 S HN 0.539 nan 8.310 nan 0.000 0.542 51 L N 2.427 123.693 121.223 0.072 0.000 2.042 51 L HA -0.000 4.340 4.340 0.001 0.000 0.210 51 L C 2.615 179.520 176.870 0.059 0.000 1.076 51 L CA 2.460 57.349 54.840 0.082 0.000 0.749 51 L CB -1.599 40.503 42.059 0.072 0.000 0.893 51 L HN 0.959 nan 8.230 nan 0.000 0.432 52 A N -0.895 121.950 122.820 0.042 0.000 1.908 52 A HA -0.244 4.077 4.320 0.001 0.000 0.218 52 A C 2.007 179.606 177.584 0.024 0.000 1.181 52 A CA 2.001 54.053 52.037 0.026 0.000 0.627 52 A CB -0.878 18.136 19.000 0.023 0.000 0.818 52 A HN 0.532 nan 8.150 nan 0.000 0.445 53 D N -0.599 119.825 120.400 0.039 0.000 2.144 53 D HA -0.068 4.572 4.640 0.001 0.000 0.200 53 D C 2.002 178.324 176.300 0.038 0.000 0.978 53 D CA 1.232 55.255 54.000 0.039 0.000 0.833 53 D CB -0.217 40.615 40.800 0.053 0.000 0.961 53 D HN 0.228 nan 8.370 nan 0.000 0.470 54 V N 0.595 120.547 119.914 0.062 0.000 2.379 54 V HA -0.200 3.920 4.120 0.001 0.000 0.245 54 V C 2.351 178.440 176.094 -0.007 0.000 1.044 54 V CA 1.337 63.683 62.300 0.076 0.000 1.036 54 V CB -0.470 31.462 31.823 0.183 0.000 0.664 54 V HN 0.175 nan 8.190 nan 0.000 0.453 55 Q N 0.200 119.987 119.800 -0.023 0.000 2.135 55 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 55 Q C 2.351 178.287 176.000 -0.107 0.000 0.981 55 Q CA 1.788 57.538 55.803 -0.090 0.000 0.856 55 Q CB -0.448 28.256 28.738 -0.057 0.000 0.902 55 Q HN 0.669 nan 8.270 nan 0.000 0.425 56 A N 0.340 123.120 122.820 -0.067 0.000 2.070 56 A HA -0.113 4.207 4.320 0.001 0.000 0.220 56 A C 2.240 179.746 177.584 -0.129 0.000 1.159 56 A CA 0.968 52.960 52.037 -0.075 0.000 0.656 56 A CB -0.467 18.513 19.000 -0.033 0.000 0.800 56 A HN 0.220 nan 8.150 nan 0.000 0.453 57 V N -0.857 118.978 119.914 -0.132 0.000 2.568 57 V HA -0.318 3.802 4.120 0.001 0.000 0.253 57 V C 2.327 178.271 176.094 -0.251 0.000 1.072 57 V CA 1.851 64.053 62.300 -0.162 0.000 1.084 57 V CB -1.178 30.590 31.823 -0.092 0.000 0.676 57 V HN 0.714 nan 8.190 nan 0.000 0.469 58 c N 0.839 119.232 118.600 -0.345 0.000 2.443 58 c HA -0.029 4.542 4.570 0.001 0.000 0.290 58 c C 2.369 176.043 174.090 -0.694 0.000 1.476 58 c CA 1.072 57.001 56.329 -0.667 0.000 1.772 58 c CB -1.666 40.537 42.510 -0.511 0.000 1.714 58 c HN 0.734 nan 8.230 nan 0.000 0.562 59 S N -1.496 113.993 115.700 -0.351 0.000 2.663 59 S HA 0.231 4.701 4.470 0.001 0.000 0.243 59 S C 0.296 174.829 174.600 -0.112 0.000 1.009 59 S CA -0.432 57.653 58.200 -0.191 0.000 0.988 59 S CB 0.004 63.150 63.200 -0.090 0.000 0.896 59 S HN 0.698 nan 8.310 nan 0.000 0.502 60 Q N 1.118 120.799 119.800 -0.198 0.000 3.028 60 Q HA 0.432 4.772 4.340 0.001 0.000 0.204 60 Q C -0.508 175.463 176.000 -0.049 0.000 1.155 60 Q CA -0.814 54.701 55.803 -0.480 0.000 0.447 60 Q CB 0.096 28.231 28.738 -1.006 0.000 5.412 60 Q HN 0.129 nan 8.270 nan 0.000 0.322 61 K N 2.109 122.456 120.400 -0.088 0.000 2.316 61 K HA 0.063 4.384 4.320 0.001 0.000 0.289 61 K C -0.670 175.945 176.600 0.024 0.000 1.070 61 K CA 0.207 56.570 56.287 0.127 0.000 0.928 61 K CB 0.021 32.622 32.500 0.167 0.000 1.039 61 K HN 0.392 nan 8.250 nan 0.000 0.480 62 N N 3.846 122.515 118.700 -0.052 0.000 2.442 62 N HA 0.203 4.943 4.740 0.001 0.000 0.265 62 N C -0.841 174.513 175.510 -0.260 0.000 1.138 62 N CA -0.342 52.459 53.050 -0.415 0.000 0.956 62 N CB 0.544 38.864 38.487 -0.278 0.000 1.067 62 N HN 0.356 nan 8.380 nan 0.000 0.474 63 V N 0.555 120.281 119.914 -0.312 0.000 3.078 63 V HA 0.773 4.893 4.120 0.001 0.000 0.311 63 V C 0.027 176.014 176.094 -0.178 0.000 1.138 63 V CA -1.237 60.954 62.300 -0.183 0.000 1.007 63 V CB 0.975 32.718 31.823 -0.133 0.000 1.045 63 V HN 0.701 nan 8.190 nan 0.000 0.432 64 A N 1.320 124.070 122.820 -0.117 0.000 2.498 64 A HA 0.473 4.794 4.320 0.001 0.000 0.239 64 A C 0.534 178.062 177.584 -0.093 0.000 1.068 64 A CA 0.127 52.107 52.037 -0.095 0.000 0.766 64 A CB -0.365 18.596 19.000 -0.066 0.000 1.003 64 A HN 1.261 nan 8.150 nan 0.000 0.497 65 c N 1.628 120.180 118.600 -0.080 0.000 2.520 65 c HA 0.243 4.813 4.570 0.001 0.000 0.376 65 c C 2.025 176.082 174.090 -0.054 0.000 1.268 65 c CA -0.606 55.682 56.329 -0.068 0.000 2.414 65 c CB 0.450 42.929 42.510 -0.052 0.000 2.521 65 c HN 1.042 nan 8.230 nan 0.000 0.618 66 K N 1.628 121.998 120.400 -0.050 0.000 2.113 66 K HA -0.180 4.140 4.320 0.001 0.000 0.208 66 K C 1.535 178.115 176.600 -0.034 0.000 1.047 66 K CA 1.965 58.229 56.287 -0.038 0.000 0.928 66 K CB -0.184 32.296 32.500 -0.032 0.000 0.716 66 K HN 0.785 nan 8.250 nan 0.000 0.446 67 N N -0.303 118.374 118.700 -0.038 0.000 2.461 67 N HA -0.028 4.713 4.740 0.001 0.000 0.188 67 N C 0.936 176.430 175.510 -0.028 0.000 1.134 67 N CA 1.096 54.126 53.050 -0.034 0.000 0.878 67 N CB 0.453 38.914 38.487 -0.042 0.000 0.972 67 N HN 0.268 nan 8.380 nan 0.000 0.456 68 G N -0.692 108.091 108.800 -0.030 0.000 2.176 68 G HA2 -0.304 3.656 3.960 0.001 0.000 0.253 68 G HA3 -0.304 3.656 3.960 0.001 0.000 0.253 68 G C -0.165 174.720 174.900 -0.025 0.000 0.979 68 G CA 0.224 45.307 45.100 -0.027 0.000 0.641 68 G HN 0.516 nan 8.290 nan 0.000 0.530 69 Q N -0.040 119.746 119.800 -0.023 0.000 2.443 69 Q HA 0.468 4.808 4.340 0.001 0.000 0.232 69 Q C 1.510 177.492 176.000 -0.031 0.000 1.026 69 Q CA 0.751 56.545 55.803 -0.015 0.000 0.924 69 Q CB 0.549 29.288 28.738 0.000 0.000 1.256 69 Q HN 0.489 nan 8.270 nan 0.000 0.519 70 T N -2.653 111.887 114.554 -0.024 0.000 3.129 70 T HA 0.055 4.405 4.350 0.001 0.000 0.267 70 T C 0.383 175.042 174.700 -0.067 0.000 1.018 70 T CA -0.370 61.699 62.100 -0.052 0.000 0.903 70 T CB -0.080 68.769 68.868 -0.033 0.000 1.067 70 T HN 0.603 nan 8.240 nan 0.000 0.549 71 N N 0.462 119.150 118.700 -0.020 0.000 2.321 71 N HA 0.169 4.910 4.740 0.001 0.000 0.242 71 N C -0.442 175.069 175.510 0.001 0.000 1.141 71 N CA -0.456 52.634 53.050 0.068 0.000 0.864 71 N CB -0.714 37.870 38.487 0.161 0.000 1.100 71 N HN 0.278 nan 8.380 nan 0.000 0.510 72 c N 0.648 119.124 118.600 -0.207 0.000 2.364 72 c HA 0.571 5.142 4.570 0.001 0.000 0.356 72 c C -0.659 173.100 174.090 -0.552 0.000 1.201 72 c CA -0.353 55.854 56.329 -0.203 0.000 2.227 72 c CB -0.370 42.053 42.510 -0.145 0.000 2.387 72 c HN 0.403 nan 8.230 nan 0.000 0.546 73 Y N 0.757 120.998 120.300 -0.098 0.000 2.457 73 Y HA 0.473 5.023 4.550 0.000 0.000 0.343 73 Y C -0.046 175.779 175.900 -0.124 0.000 0.994 73 Y CA -0.443 57.595 58.100 -0.103 0.000 1.031 73 Y CB 1.206 39.597 38.460 -0.115 0.000 1.246 73 Y HN 0.612 nan 8.280 nan 0.000 0.449 74 Q N 2.267 122.063 119.800 -0.006 0.000 2.307 74 Q HA 0.486 4.827 4.340 0.001 0.000 0.262 74 Q C -0.543 175.445 176.000 -0.020 0.000 0.961 74 Q CA -0.838 54.951 55.803 -0.023 0.000 0.882 74 Q CB 1.188 29.900 28.738 -0.043 0.000 1.264 74 Q HN 0.799 nan 8.270 nan 0.000 0.446 75 S N 3.259 118.977 115.700 0.029 0.000 2.560 75 S HA 0.007 4.478 4.470 0.001 0.000 0.284 75 S C 0.413 175.138 174.600 0.208 0.000 1.327 75 S CA -0.266 57.960 58.200 0.044 0.000 1.055 75 S CB 0.334 63.594 63.200 0.100 0.000 0.868 75 S HN 0.659 nan 8.310 nan 0.000 0.506 76 Y N 2.136 122.529 120.300 0.155 0.000 2.293 76 Y HA 0.035 4.585 4.550 0.001 0.000 0.291 76 Y C 1.653 177.706 175.900 0.256 0.000 1.137 76 Y CA 0.493 58.687 58.100 0.157 0.000 1.202 76 Y CB -0.922 37.595 38.460 0.095 0.000 0.990 76 Y HN 0.786 nan 8.280 nan 0.000 0.537 77 S N -1.257 114.647 115.700 0.340 0.000 2.689 77 S HA 0.495 4.966 4.470 0.001 0.000 0.306 77 S C 0.017 174.567 174.600 -0.082 0.000 1.104 77 S CA -0.755 57.544 58.200 0.166 0.000 0.973 77 S CB 1.594 64.864 63.200 0.117 0.000 1.121 77 S HN 0.219 nan 8.310 nan 0.000 0.523 78 T N -0.605 113.749 114.554 -0.332 0.000 2.898 78 T HA 0.549 4.900 4.350 0.001 0.000 0.301 78 T C -0.169 174.471 174.700 -0.099 0.000 1.049 78 T CA -0.419 61.468 62.100 -0.355 0.000 1.095 78 T CB -0.204 68.475 68.868 -0.314 0.000 0.976 78 T HN 0.607 nan 8.240 nan 0.000 0.539 79 M N 1.618 121.194 119.600 -0.040 0.000 2.572 79 M HA 0.366 4.847 4.480 0.001 0.000 0.299 79 M C 0.084 176.416 176.300 0.054 0.000 1.205 79 M CA -0.907 54.413 55.300 0.034 0.000 0.876 79 M CB 2.636 35.285 32.600 0.081 0.000 1.728 79 M HN 0.762 nan 8.290 nan 0.000 0.458 80 S N 3.357 119.103 115.700 0.077 0.000 2.488 80 S HA 0.536 5.006 4.470 0.001 0.000 0.278 80 S C -0.612 174.116 174.600 0.214 0.000 1.259 80 S CA -0.535 57.726 58.200 0.101 0.000 1.061 80 S CB -0.326 62.910 63.200 0.060 0.000 0.910 80 S HN 0.550 nan 8.310 nan 0.000 0.491 81 I N 1.858 122.546 120.570 0.196 0.000 2.934 81 I HA 0.710 4.881 4.170 0.001 0.000 0.306 81 I C -0.961 175.265 176.117 0.181 0.000 1.110 81 I CA -0.793 60.621 61.300 0.189 0.000 1.019 81 I CB 2.519 40.591 38.000 0.121 0.000 1.227 81 I HN 0.343 nan 8.210 nan 0.000 0.434 82 T N 1.990 116.635 114.554 0.151 0.000 2.840 82 T HA 0.302 4.653 4.350 0.001 0.000 0.287 82 T C -1.018 173.754 174.700 0.120 0.000 0.991 82 T CA -0.210 61.970 62.100 0.133 0.000 0.964 82 T CB 1.227 70.168 68.868 0.121 0.000 0.954 82 T HN 0.645 nan 8.240 nan 0.000 0.438 83 D N 1.428 121.880 120.400 0.086 0.000 2.256 83 D HA 0.426 5.066 4.640 0.001 0.000 0.250 83 D C -0.699 175.673 176.300 0.119 0.000 1.093 83 D CA -0.336 53.702 54.000 0.063 0.000 0.882 83 D CB 0.620 41.455 40.800 0.058 0.000 1.185 83 D HN 0.509 nan 8.370 nan 0.000 0.437 84 c N 4.606 123.268 118.600 0.104 0.000 2.319 84 c HA 0.635 5.206 4.570 0.001 0.000 0.323 84 c C -0.023 174.195 174.090 0.214 0.000 1.277 84 c CA -0.804 55.616 56.329 0.152 0.000 1.517 84 c CB 0.151 42.679 42.510 0.031 0.000 2.206 84 c HN 0.514 nan 8.230 nan 0.000 0.486 85 R N 1.724 122.415 120.500 0.319 0.000 2.673 85 R HA 0.374 4.714 4.340 0.001 0.000 0.281 85 R C -0.746 175.685 176.300 0.218 0.000 0.991 85 R CA -0.617 55.647 56.100 0.273 0.000 0.896 85 R CB 1.999 32.381 30.300 0.136 0.000 1.201 85 R HN 0.733 nan 8.270 nan 0.000 0.457 86 E N 1.640 121.856 120.200 0.027 0.000 2.413 86 E HA 0.001 4.351 4.350 0.001 0.000 0.263 86 E C 0.254 176.784 176.600 -0.115 0.000 1.015 86 E CA 0.441 56.675 56.400 -0.276 0.000 0.916 86 E CB 0.821 30.354 29.700 -0.277 0.000 0.947 86 E HN 0.518 nan 8.360 nan 0.000 0.440 87 T N -0.891 113.583 114.554 -0.133 0.000 2.884 87 T HA 0.325 4.676 4.350 0.001 0.000 0.277 87 T C 1.289 175.952 174.700 -0.062 0.000 0.976 87 T CA -0.410 61.654 62.100 -0.060 0.000 0.956 87 T CB 1.448 70.293 68.868 -0.037 0.000 1.113 87 T HN 0.450 nan 8.240 nan 0.000 0.554 88 G N -0.026 108.753 108.800 -0.034 0.000 2.471 88 G HA2 -0.076 3.884 3.960 0.001 0.000 0.219 88 G HA3 -0.076 3.884 3.960 0.001 0.000 0.219 88 G C 1.455 176.336 174.900 -0.032 0.000 1.125 88 G CA 0.448 45.531 45.100 -0.029 0.000 0.775 88 G HN 0.681 nan 8.290 nan 0.000 0.548 89 S N -0.109 115.570 115.700 -0.036 0.000 2.561 89 S HA 0.130 4.601 4.470 0.001 0.000 0.225 89 S C 1.298 175.867 174.600 -0.051 0.000 0.977 89 S CA -0.035 58.144 58.200 -0.035 0.000 0.926 89 S CB 0.065 63.249 63.200 -0.027 0.000 0.769 89 S HN 0.282 nan 8.310 nan 0.000 0.533 90 S N 2.245 117.898 115.700 -0.079 0.000 2.505 90 S HA 0.328 4.798 4.470 0.001 0.000 0.276 90 S C -0.325 174.241 174.600 -0.057 0.000 1.274 90 S CA -0.312 57.825 58.200 -0.105 0.000 1.053 90 S CB 0.229 63.306 63.200 -0.204 0.000 0.919 90 S HN 0.352 nan 8.310 nan 0.000 0.490 91 K N 4.801 125.181 120.400 -0.033 0.000 2.690 91 K HA 0.096 4.417 4.320 0.001 0.000 0.264 91 K C -1.494 175.128 176.600 0.037 0.000 1.040 91 K CA -0.638 55.656 56.287 0.011 0.000 0.946 91 K CB 0.682 33.182 32.500 -0.000 0.000 1.268 91 K HN 0.731 nan 8.250 nan 0.000 0.473 92 Y N 5.992 126.275 120.300 -0.029 0.000 2.811 92 Y HA 0.005 4.555 4.550 0.001 0.000 0.334 92 Y C -1.417 174.478 175.900 -0.009 0.000 1.247 92 Y CA -0.388 57.704 58.100 -0.013 0.000 1.526 92 Y CB 0.857 39.313 38.460 -0.006 0.000 1.284 92 Y HN 0.512 nan 8.280 nan 0.000 0.586 93 P HA 0.059 nan 4.420 nan 0.000 0.253 93 P C -1.121 175.945 177.300 -0.389 0.000 1.260 93 P CA 0.466 62.944 63.100 -1.035 0.000 0.800 93 P CB 0.007 31.182 31.700 -0.875 0.000 1.162 94 N N -0.030 118.553 118.700 -0.195 0.000 3.194 94 N HA 0.163 4.904 4.740 0.001 0.000 0.271 94 N C -0.331 175.147 175.510 -0.054 0.000 1.308 94 N CA -0.396 52.596 53.050 -0.098 0.000 1.042 94 N CB -0.080 38.361 38.487 -0.076 0.000 1.310 94 N HN 0.047 nan 8.380 nan 0.000 0.502 95 c N 1.252 119.841 118.600 -0.018 0.000 2.703 95 c HA 0.603 5.173 4.570 0.001 0.000 0.411 95 c C 0.981 175.031 174.090 -0.068 0.000 1.290 95 c CA -0.525 55.783 56.329 -0.034 0.000 2.054 95 c CB -0.695 41.887 42.510 0.119 0.000 2.732 95 c HN 0.630 nan 8.230 nan 0.000 0.650 96 A N 2.040 124.706 122.820 -0.258 0.000 2.459 96 A HA 0.745 5.066 4.320 0.001 0.000 0.296 96 A C -1.567 175.811 177.584 -0.343 0.000 1.039 96 A CA -0.369 51.577 52.037 -0.152 0.000 0.698 96 A CB 0.719 19.668 19.000 -0.086 0.000 1.261 96 A HN 0.775 nan 8.150 nan 0.000 0.405 97 Y N 0.870 121.190 120.300 0.034 0.000 2.462 97 Y HA 0.528 5.078 4.550 0.001 0.000 0.346 97 Y C 0.325 176.256 175.900 0.052 0.000 0.976 97 Y CA -0.592 57.536 58.100 0.047 0.000 1.044 97 Y CB 2.250 40.746 38.460 0.061 0.000 1.230 97 Y HN 0.724 nan 8.280 nan 0.000 0.455 98 K N 1.411 121.931 120.400 0.199 0.000 2.249 98 K HA 0.386 4.707 4.320 0.001 0.000 0.280 98 K C -0.912 175.797 176.600 0.182 0.000 1.033 98 K CA -0.169 56.208 56.287 0.150 0.000 0.946 98 K CB 0.625 33.186 32.500 0.102 0.000 1.005 98 K HN 0.698 nan 8.250 nan 0.000 0.469 99 T N 3.215 117.861 114.554 0.153 0.000 2.758 99 T HA 0.235 4.586 4.350 0.001 0.000 0.285 99 T C -0.994 173.766 174.700 0.099 0.000 0.981 99 T CA -0.463 61.731 62.100 0.157 0.000 0.965 99 T CB 1.291 70.261 68.868 0.171 0.000 0.927 99 T HN 0.527 nan 8.240 nan 0.000 0.448 100 T N 3.764 118.372 114.554 0.090 0.000 2.864 100 T HA 0.348 4.699 4.350 0.001 0.000 0.299 100 T C -0.320 174.404 174.700 0.040 0.000 1.011 100 T CA -0.732 61.403 62.100 0.057 0.000 0.975 100 T CB 1.451 70.355 68.868 0.060 0.000 0.962 100 T HN 0.430 nan 8.240 nan 0.000 0.448 101 Q N 2.507 122.311 119.800 0.007 0.000 2.261 101 Q HA 0.726 5.067 4.340 0.001 0.000 0.252 101 Q C -0.816 175.185 176.000 0.002 0.000 0.915 101 Q CA -0.225 55.568 55.803 -0.018 0.000 0.915 101 Q CB 0.859 29.549 28.738 -0.079 0.000 1.204 101 Q HN 0.886 nan 8.270 nan 0.000 0.421 102 A N 3.754 126.584 122.820 0.017 0.000 2.599 102 A HA 0.699 5.020 4.320 0.001 0.000 0.290 102 A C -1.546 176.054 177.584 0.026 0.000 1.101 102 A CA -0.991 51.060 52.037 0.023 0.000 0.674 102 A CB 1.441 20.465 19.000 0.041 0.000 1.277 102 A HN 0.813 nan 8.150 nan 0.000 0.419 103 N N 0.804 119.513 118.700 0.015 0.000 2.483 103 N HA 0.610 5.350 4.740 0.001 0.000 0.267 103 N C -1.164 174.340 175.510 -0.011 0.000 0.998 103 N CA -0.556 52.495 53.050 0.001 0.000 0.918 103 N CB 1.494 39.970 38.487 -0.017 0.000 1.215 103 N HN 0.434 nan 8.380 nan 0.000 0.500 104 K N 0.754 121.148 120.400 -0.009 0.000 2.536 104 K HA 0.347 4.668 4.320 0.001 0.000 0.269 104 K C -0.820 175.755 176.600 -0.041 0.000 0.965 104 K CA -0.743 55.540 56.287 -0.006 0.000 0.860 104 K CB 1.094 33.644 32.500 0.084 0.000 1.423 104 K HN 0.501 nan 8.250 nan 0.000 0.438 105 H N 1.468 120.579 119.070 0.069 0.000 2.790 105 H HA 0.213 4.769 4.556 0.001 0.000 0.358 105 H C 0.464 175.823 175.328 0.052 0.000 1.103 105 H CA 0.150 56.234 56.048 0.059 0.000 1.426 105 H CB 0.751 30.540 29.762 0.045 0.000 1.424 105 H HN 0.504 nan 8.280 nan 0.000 0.599 106 I N 0.042 120.698 120.570 0.143 0.000 2.607 106 I HA 0.513 4.684 4.170 0.001 0.000 0.305 106 I C -0.529 175.526 176.117 -0.103 0.000 0.995 106 I CA -0.915 60.398 61.300 0.021 0.000 1.148 106 I CB 1.549 39.622 38.000 0.121 0.000 1.323 106 I HN 0.314 nan 8.210 nan 0.000 0.461 107 I N 6.115 126.490 120.570 -0.325 0.000 2.418 107 I HA 0.471 4.641 4.170 0.001 0.000 0.287 107 I C -0.459 175.421 176.117 -0.396 0.000 1.008 107 I CA -0.931 60.205 61.300 -0.272 0.000 1.104 107 I CB 1.913 39.788 38.000 -0.209 0.000 1.264 107 I HN 0.556 nan 8.210 nan 0.000 0.438 108 V N 2.704 122.494 119.914 -0.207 0.000 2.769 108 V HA 0.921 5.042 4.120 0.001 0.000 0.312 108 V C -0.010 176.040 176.094 -0.072 0.000 1.061 108 V CA -0.719 61.485 62.300 -0.160 0.000 0.931 108 V CB 1.697 33.423 31.823 -0.162 0.000 1.010 108 V HN 0.743 nan 8.190 nan 0.000 0.433 109 A N 2.386 125.179 122.820 -0.044 0.000 2.309 109 A HA 0.750 5.070 4.320 0.001 0.000 0.298 109 A C -0.065 177.426 177.584 -0.154 0.000 1.165 109 A CA -0.298 51.733 52.037 -0.010 0.000 0.821 109 A CB 0.380 19.447 19.000 0.111 0.000 1.102 109 A HN 1.161 nan 8.150 nan 0.000 0.500 110 c N 1.379 119.857 118.600 -0.203 0.000 2.561 110 c HA 0.844 5.415 4.570 0.001 0.000 0.319 110 c C 0.057 173.795 174.090 -0.587 0.000 1.198 110 c CA -0.466 55.512 56.329 -0.586 0.000 1.665 110 c CB 0.931 42.817 42.510 -1.039 0.000 2.258 110 c HN 0.958 nan 8.230 nan 0.000 0.493 111 E N 0.193 120.070 120.200 -0.538 0.000 2.392 111 E HA 0.592 4.943 4.350 0.001 0.000 0.279 111 E C -0.313 176.250 176.600 -0.061 0.000 0.964 111 E CA -0.212 56.092 56.400 -0.160 0.000 0.777 111 E CB 2.376 32.029 29.700 -0.079 0.000 1.249 111 E HN 1.282 nan 8.360 nan 0.000 0.449 112 G N 1.833 110.712 108.800 0.132 0.000 2.592 112 G HA2 -0.176 3.785 3.960 0.001 0.000 0.684 112 G HA3 -0.176 3.785 3.960 0.001 0.000 0.684 112 G C -1.200 173.778 174.900 0.131 0.000 1.291 112 G CA -0.478 44.674 45.100 0.088 0.000 0.891 112 G HN 0.584 nan 8.290 nan 0.000 0.544 113 N N 1.044 119.782 118.700 0.063 0.000 2.531 113 N HA 0.545 5.286 4.740 0.001 0.000 0.268 113 N C -1.726 173.799 175.510 0.024 0.000 1.023 113 N CA -1.140 51.938 53.050 0.047 0.000 0.896 113 N CB 1.341 39.843 38.487 0.025 0.000 1.233 113 N HN 0.689 nan 8.380 nan 0.000 0.512 114 P HA 0.018 nan 4.420 nan 0.000 0.272 114 P C -1.246 176.092 177.300 0.063 0.000 1.230 114 P CA -0.046 63.073 63.100 0.033 0.000 0.788 114 P CB 0.715 32.420 31.700 0.008 0.000 0.949 115 Y N 2.334 122.583 120.300 -0.085 0.000 2.556 115 Y HA 0.365 4.915 4.550 0.001 0.000 0.352 115 Y C 0.057 175.865 175.900 -0.153 0.000 1.006 115 Y CA -0.417 57.616 58.100 -0.112 0.000 1.277 115 Y CB -0.140 38.248 38.460 -0.122 0.000 1.136 115 Y HN 0.260 nan 8.280 nan 0.000 0.523 116 V N 3.947 123.666 119.914 -0.324 0.000 3.102 116 V HA 0.762 4.883 4.120 0.001 0.000 0.312 116 V C -2.973 172.835 176.094 -0.477 0.000 1.135 116 V CA -3.352 58.748 62.300 -0.333 0.000 1.022 116 V CB 2.015 33.719 31.823 -0.199 0.000 1.056 116 V HN 0.460 nan 8.190 nan 0.000 0.436 117 P HA 0.313 nan 4.420 nan 0.000 0.271 117 P C 0.454 177.287 177.300 -0.779 0.000 1.216 117 P CA 0.254 62.846 63.100 -0.847 0.000 0.771 117 P CB 1.102 31.931 31.700 -1.450 0.000 0.864 118 V N -0.413 119.172 119.914 -0.547 0.000 3.485 118 V HA 0.381 4.501 4.120 0.001 0.000 0.280 118 V C -0.040 175.850 176.094 -0.340 0.000 1.495 118 V CA 0.348 62.419 62.300 -0.381 0.000 1.018 118 V CB -0.890 30.669 31.823 -0.441 0.000 0.818 118 V HN 0.455 nan 8.190 nan 0.000 0.436 119 H N -0.725 118.422 119.070 0.128 0.000 2.996 119 H HA 0.586 5.143 4.556 0.001 0.000 0.368 119 H C -1.859 173.634 175.328 0.274 0.000 1.185 119 H CA -0.506 55.703 56.048 0.267 0.000 1.160 119 H CB 2.479 32.309 29.762 0.113 0.000 1.820 119 H HN 0.191 nan 8.280 nan 0.000 0.547 120 F N 2.041 122.098 119.950 0.178 0.000 2.371 120 F HA 0.145 4.672 4.527 0.000 0.000 0.363 120 F C 0.595 176.370 175.800 -0.041 0.000 1.122 120 F CA -0.252 57.699 58.000 -0.081 0.000 1.129 120 F CB 0.719 39.269 39.000 -0.750 0.000 1.173 120 F HN 0.645 nan 8.300 nan 0.000 0.489 121 D N 3.639 123.857 120.400 -0.303 0.000 2.201 121 D HA 0.332 4.973 4.640 0.001 0.000 0.209 121 D C -0.106 176.108 176.300 -0.143 0.000 0.961 121 D CA 1.250 55.156 54.000 -0.156 0.000 0.861 121 D CB 0.425 41.135 40.800 -0.150 0.000 0.997 121 D HN 0.584 nan 8.370 nan 0.000 0.486 122 A N -1.210 121.395 122.820 -0.359 0.000 2.544 122 A HA 0.551 4.872 4.320 0.001 0.000 0.291 122 A C -1.175 176.318 177.584 -0.151 0.000 1.055 122 A CA -0.242 51.730 52.037 -0.108 0.000 0.651 122 A CB 0.633 19.602 19.000 -0.053 0.000 1.296 122 A HN 0.166 nan 8.150 nan 0.000 0.431 123 S N -0.601 115.159 115.700 0.100 0.000 2.607 123 S HA 0.913 5.383 4.470 0.001 0.000 0.303 123 S C -0.081 174.577 174.600 0.096 0.000 1.086 123 S CA 0.062 58.339 58.200 0.128 0.000 0.995 123 S CB 1.251 64.596 63.200 0.241 0.000 1.084 123 S HN 2.285 nan 8.310 nan 0.000 0.507 124 V N 0.000 119.987 119.914 0.122 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.375 62.300 0.125 0.000 1.235 124 V CB 0.000 31.872 31.823 0.081 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556