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 1vh8_1_D DATA FIRST_RESID 0 DATA SEQUENCE SLIRIGHGFD VHAFGEDRPL IIGGVEVPYH TGFIAHSDGD VALHALTDAI DATA SEQUENCE LGAAALGDIG KLFPXXXXXX XNADSRGLLR EAFRQVQEKG YKIGNVDITI DATA SEQUENCE IAQAPKXRPH IDAXRAKIAE DLQCDIEQVN VKATTTEKLG FTGRQEGIAC DATA SEQUENCE EAVALLIRQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.688 174.600 0.147 0.000 1.055 0 S CA 0.000 58.276 58.200 0.127 0.000 1.107 0 S CB 0.000 63.312 63.200 0.186 0.000 0.593 1 L N 1.531 122.819 121.223 0.109 0.000 2.463 1 L HA 0.505 4.845 4.340 -0.000 0.000 0.219 1 L C 0.285 177.235 176.870 0.133 0.000 1.088 1 L CA 0.782 55.683 54.840 0.101 0.000 0.849 1 L CB 0.253 42.345 42.059 0.055 0.000 1.012 1 L HN 0.572 nan 8.230 nan 0.000 0.468 2 I N 0.156 120.795 120.570 0.116 0.000 2.610 2 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 2 I C -1.293 174.843 176.117 0.033 0.000 1.163 2 I CA -0.577 60.769 61.300 0.077 0.000 1.044 2 I CB 1.369 39.397 38.000 0.047 0.000 1.251 2 I HN -0.033 nan 8.210 nan 0.000 0.424 3 R N 7.505 127.983 120.500 -0.037 0.000 2.599 3 R HA 0.571 4.911 4.340 -0.000 0.000 0.295 3 R C -1.091 175.156 176.300 -0.088 0.000 0.963 3 R CA -0.772 55.264 56.100 -0.107 0.000 0.883 3 R CB 2.693 32.809 30.300 -0.307 0.000 1.171 3 R HN 0.666 nan 8.270 nan 0.000 0.450 4 I N 0.846 121.383 120.570 -0.055 0.000 2.412 4 I HA 0.613 4.783 4.170 -0.000 0.000 0.296 4 I C -0.308 175.796 176.117 -0.021 0.000 0.987 4 I CA -0.295 60.989 61.300 -0.027 0.000 1.180 4 I CB 1.771 39.768 38.000 -0.004 0.000 1.340 4 I HN 0.684 nan 8.210 nan 0.000 0.455 5 G N 5.356 114.155 108.800 -0.001 0.000 2.619 5 G HA2 0.423 4.383 3.960 -0.000 0.000 0.296 5 G HA3 0.423 4.383 3.960 -0.000 0.000 0.296 5 G C -2.012 172.942 174.900 0.091 0.000 1.334 5 G CA -0.304 44.811 45.100 0.026 0.000 0.934 5 G HN 0.704 nan 8.290 nan 0.000 0.476 6 H N -0.381 118.691 119.070 0.003 0.000 2.806 6 H HA 0.728 5.284 4.556 0.000 0.000 0.367 6 H C -0.816 174.540 175.328 0.048 0.000 1.136 6 H CA -0.254 55.809 56.048 0.026 0.000 1.178 6 H CB 2.030 31.808 29.762 0.025 0.000 1.718 6 H HN 0.912 nan 8.280 nan 0.000 0.540 7 G N 2.638 111.125 108.800 -0.521 0.000 2.620 7 G HA2 0.494 4.454 3.960 -0.000 0.000 0.301 7 G HA3 0.494 4.454 3.960 -0.000 0.000 0.301 7 G C -2.291 172.461 174.900 -0.247 0.000 1.347 7 G CA -0.619 44.349 45.100 -0.221 0.000 0.971 7 G HN 0.384 nan 8.290 nan 0.000 0.488 8 F N 1.392 121.286 119.950 -0.093 0.000 2.588 8 F HA 0.606 5.133 4.527 0.000 0.000 0.318 8 F C -1.550 174.278 175.800 0.046 0.000 1.155 8 F CA -0.849 57.148 58.000 -0.004 0.000 0.967 8 F CB 2.114 41.196 39.000 0.138 0.000 1.236 8 F HN 0.413 nan 8.300 nan 0.000 0.455 9 D N 3.642 123.549 120.400 -0.821 0.000 2.583 9 D HA 0.683 5.323 4.640 -0.000 0.000 0.248 9 D C -1.542 174.368 176.300 -0.650 0.000 1.209 9 D CA -0.262 53.389 54.000 -0.582 0.000 0.848 9 D CB 3.058 43.750 40.800 -0.180 0.000 1.431 9 D HN 0.328 nan 8.370 nan 0.000 0.436 10 V N 0.736 120.419 119.914 -0.386 0.000 2.888 10 V HA 0.282 4.402 4.120 -0.000 0.000 0.309 10 V C -1.201 174.763 176.094 -0.217 0.000 1.114 10 V CA -0.650 61.477 62.300 -0.289 0.000 0.940 10 V CB 2.299 33.945 31.823 -0.295 0.000 1.021 10 V HN 0.591 nan 8.190 nan 0.000 0.426 11 H N 3.072 121.964 119.070 -0.295 0.000 2.708 11 H HA 0.784 5.340 4.556 -0.000 0.000 0.320 11 H C -0.162 174.919 175.328 -0.412 0.000 0.991 11 H CA 0.106 55.979 56.048 -0.292 0.000 1.243 11 H CB 1.323 30.970 29.762 -0.192 0.000 1.446 11 H HN 0.924 nan 8.280 nan 0.000 0.502 12 A N 4.818 127.130 122.820 -0.848 0.000 2.331 12 A HA 0.420 4.740 4.320 -0.000 0.000 0.283 12 A C -0.735 176.384 177.584 -0.776 0.000 1.142 12 A CA -0.482 51.103 52.037 -0.753 0.000 0.812 12 A CB -0.144 18.537 19.000 -0.532 0.000 1.074 12 A HN 0.575 nan 8.150 nan 0.000 0.497 13 F N 1.183 120.924 119.950 -0.349 0.000 2.459 13 F HA 0.496 5.023 4.527 0.000 0.000 0.346 13 F C 1.181 176.935 175.800 -0.077 0.000 1.128 13 F CA 0.414 58.293 58.000 -0.201 0.000 1.268 13 F CB 0.933 39.895 39.000 -0.063 0.000 1.161 13 F HN 0.677 nan 8.300 nan 0.000 0.583 14 G N 1.574 110.521 108.800 0.244 0.000 2.690 14 G HA2 0.643 4.603 3.960 -0.000 0.000 0.293 14 G HA3 0.643 4.603 3.960 -0.000 0.000 0.293 14 G C -1.695 173.277 174.900 0.119 0.000 1.399 14 G CA -0.837 44.341 45.100 0.129 0.000 0.890 14 G HN 0.481 nan 8.290 nan 0.000 0.485 15 E N 0.621 120.776 120.200 -0.075 0.000 2.416 15 E HA 0.562 4.912 4.350 -0.000 0.000 0.273 15 E C -1.652 174.968 176.600 0.034 0.000 0.935 15 E CA -0.848 55.565 56.400 0.021 0.000 0.784 15 E CB 2.646 32.352 29.700 0.010 0.000 1.301 15 E HN 0.333 nan 8.360 nan 0.000 0.454 16 D N 0.634 121.105 120.400 0.119 0.000 2.457 16 D HA 0.460 5.100 4.640 -0.000 0.000 0.240 16 D C -0.388 175.979 176.300 0.112 0.000 1.041 16 D CA -0.480 53.610 54.000 0.150 0.000 0.861 16 D CB 2.512 43.409 40.800 0.162 0.000 1.394 16 D HN 0.376 nan 8.370 nan 0.000 0.473 17 R N 1.403 121.985 120.500 0.137 0.000 2.561 17 R HA 0.365 4.705 4.340 -0.000 0.000 0.266 17 R C -3.327 173.041 176.300 0.113 0.000 1.091 17 R CA -1.422 54.741 56.100 0.106 0.000 0.927 17 R CB 2.790 33.147 30.300 0.094 0.000 1.240 17 R HN 0.135 nan 8.270 nan 0.000 0.449 18 P HA 0.344 nan 4.420 nan 0.000 0.288 18 P C -0.864 176.461 177.300 0.042 0.000 1.267 18 P CA -0.480 62.657 63.100 0.061 0.000 0.815 18 P CB 1.555 33.279 31.700 0.040 0.000 0.989 19 L N 2.799 124.049 121.223 0.045 0.000 2.333 19 L HA 0.570 4.910 4.340 -0.000 0.000 0.263 19 L C 0.253 177.132 176.870 0.015 0.000 1.014 19 L CA -1.205 53.642 54.840 0.013 0.000 0.820 19 L CB 2.232 44.290 42.059 -0.002 0.000 1.352 19 L HN 0.231 nan 8.230 nan 0.000 0.421 20 I N 3.481 124.052 120.570 0.001 0.000 2.330 20 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 20 I C -0.758 175.360 176.117 0.002 0.000 1.025 20 I CA -0.363 60.940 61.300 0.004 0.000 1.197 20 I CB 1.124 39.124 38.000 -0.001 0.000 1.358 20 I HN 0.227 nan 8.210 nan 0.000 0.467 21 I N 4.733 125.309 120.570 0.010 0.000 2.465 21 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 21 I C 1.079 177.201 176.117 0.009 0.000 1.014 21 I CA -0.522 60.783 61.300 0.009 0.000 1.093 21 I CB 1.221 39.233 38.000 0.020 0.000 1.267 21 I HN 0.835 nan 8.210 nan 0.000 0.431 22 G N 4.494 113.298 108.800 0.006 0.000 2.283 22 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.280 22 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.280 22 G C 1.060 175.963 174.900 0.005 0.000 1.029 22 G CA 0.902 46.005 45.100 0.005 0.000 0.840 22 G HN 1.713 nan 8.290 nan 0.000 0.505 23 G N -3.344 105.458 108.800 0.004 0.000 2.168 23 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.263 23 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.263 23 G C 0.330 175.233 174.900 0.005 0.000 0.977 23 G CA 0.732 45.834 45.100 0.003 0.000 0.659 23 G HN 1.700 nan 8.290 nan 0.000 0.533 24 V N 0.172 120.091 119.914 0.008 0.000 2.604 24 V HA 0.544 4.664 4.120 -0.000 0.000 0.305 24 V C 0.357 176.460 176.094 0.014 0.000 1.043 24 V CA -0.959 61.348 62.300 0.011 0.000 0.888 24 V CB 2.007 33.837 31.823 0.012 0.000 0.995 24 V HN 0.384 nan 8.190 nan 0.000 0.429 25 E N 2.972 123.182 120.200 0.015 0.000 2.289 25 E HA 0.518 4.868 4.350 -0.000 0.000 0.278 25 E C -0.909 175.707 176.600 0.027 0.000 1.032 25 E CA -0.287 56.126 56.400 0.020 0.000 0.854 25 E CB 1.495 31.206 29.700 0.018 0.000 1.046 25 E HN 0.662 nan 8.360 nan 0.000 0.409 26 V N 2.095 122.033 119.914 0.040 0.000 2.925 26 V HA 0.676 4.796 4.120 -0.000 0.000 0.311 26 V C -2.763 173.376 176.094 0.076 0.000 1.104 26 V CA -2.310 60.021 62.300 0.052 0.000 0.954 26 V CB 1.809 33.666 31.823 0.057 0.000 1.022 26 V HN 0.603 nan 8.190 nan 0.000 0.427 27 P HA 0.324 nan 4.420 nan 0.000 0.285 27 P C -1.840 175.549 177.300 0.148 0.000 1.259 27 P CA -0.023 63.135 63.100 0.096 0.000 0.794 27 P CB 0.980 32.716 31.700 0.060 0.000 0.940 28 Y N 2.707 123.034 120.300 0.046 0.000 2.331 28 Y HA 0.394 4.944 4.550 -0.000 0.000 0.334 28 Y C -0.580 175.368 175.900 0.080 0.000 0.960 28 Y CA -0.863 57.267 58.100 0.050 0.000 1.130 28 Y CB 1.232 39.705 38.460 0.021 0.000 1.164 28 Y HN 0.450 nan 8.280 nan 0.000 0.458 29 H N 3.357 122.179 119.070 -0.414 0.000 2.467 29 H HA 0.543 5.099 4.556 -0.000 0.000 0.326 29 H C -0.928 174.209 175.328 -0.318 0.000 1.094 29 H CA -0.147 55.750 56.048 -0.252 0.000 1.253 29 H CB 1.249 30.896 29.762 -0.192 0.000 1.439 29 H HN 0.687 nan 8.280 nan 0.000 0.479 30 T N 4.143 118.291 114.554 -0.678 0.000 2.823 30 T HA 0.596 4.946 4.350 -0.000 0.000 0.279 30 T C -0.063 174.311 174.700 -0.543 0.000 0.998 30 T CA 0.187 62.051 62.100 -0.392 0.000 0.994 30 T CB 1.112 69.927 68.868 -0.088 0.000 0.960 30 T HN 1.088 nan 8.240 nan 0.000 0.448 31 G N 2.374 111.024 108.800 -0.249 0.000 2.610 31 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.304 31 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.304 31 G C -0.655 174.273 174.900 0.047 0.000 1.309 31 G CA -0.979 44.070 45.100 -0.084 0.000 0.906 31 G HN 0.764 nan 8.290 nan 0.000 0.521 32 F N 1.371 121.311 119.950 -0.016 0.000 2.608 32 F HA 0.398 4.925 4.527 -0.000 0.000 0.380 32 F C 1.469 177.330 175.800 0.102 0.000 1.083 32 F CA -0.725 57.267 58.000 -0.014 0.000 1.266 32 F CB 0.273 39.204 39.000 -0.114 0.000 1.076 32 F HN 0.425 nan 8.300 nan 0.000 0.574 33 I N 6.387 126.625 120.570 -0.552 0.000 2.741 33 I HA -0.046 4.124 4.170 -0.000 0.000 0.288 33 I C 0.892 176.811 176.117 -0.330 0.000 1.192 33 I CA 0.034 61.078 61.300 -0.427 0.000 1.426 33 I CB -0.959 36.745 38.000 -0.493 0.000 1.367 33 I HN 0.665 nan 8.210 nan 0.000 0.563 34 A N 6.870 129.547 122.820 -0.238 0.000 2.445 34 A HA 0.214 4.534 4.320 -0.000 0.000 0.242 34 A C 0.711 178.338 177.584 0.072 0.000 1.075 34 A CA 0.040 52.075 52.037 -0.003 0.000 0.777 34 A CB -0.218 18.743 19.000 -0.065 0.000 1.013 34 A HN 1.011 nan 8.150 nan 0.000 0.493 35 H N -0.500 118.598 119.070 0.047 0.000 3.474 35 H HA 0.457 5.013 4.556 -0.000 0.000 0.259 35 H C -0.164 175.199 175.328 0.058 0.000 1.164 35 H CA 0.142 56.215 56.048 0.041 0.000 1.078 35 H CB -0.153 29.655 29.762 0.078 0.000 1.957 35 H HN 0.876 nan 8.280 nan 0.000 0.765 36 S N 0.234 116.020 115.700 0.144 0.000 2.669 36 S HA 0.042 4.512 4.470 -0.000 0.000 0.266 36 S C -0.653 173.943 174.600 -0.007 0.000 1.149 36 S CA -0.241 57.959 58.200 -0.000 0.000 0.842 36 S CB 1.003 64.120 63.200 -0.138 0.000 1.160 36 S HN 0.200 nan 8.310 nan 0.000 0.487 37 D N -0.160 120.210 120.400 -0.050 0.000 2.349 37 D HA 0.333 4.973 4.640 -0.000 0.000 0.224 37 D C 1.477 177.664 176.300 -0.188 0.000 1.029 37 D CA 0.737 54.693 54.000 -0.073 0.000 0.879 37 D CB -0.778 39.995 40.800 -0.044 0.000 0.906 37 D HN 1.655 nan 8.370 nan 0.000 0.528 38 G N 0.523 109.149 108.800 -0.291 0.000 2.168 38 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.263 38 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.263 38 G C -0.010 174.604 174.900 -0.477 0.000 0.977 38 G CA 0.154 44.886 45.100 -0.613 0.000 0.659 38 G HN 0.513 nan 8.290 nan 0.000 0.533 39 D N 0.656 120.875 120.400 -0.301 0.000 2.429 39 D HA 0.284 4.924 4.640 -0.000 0.000 0.253 39 D C 1.538 177.742 176.300 -0.160 0.000 1.294 39 D CA 0.438 54.341 54.000 -0.161 0.000 1.063 39 D CB 0.725 41.497 40.800 -0.046 0.000 1.096 39 D HN 0.104 nan 8.370 nan 0.000 0.516 40 V N 4.182 124.008 119.914 -0.147 0.000 2.626 40 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 40 V C 2.085 178.162 176.094 -0.029 0.000 1.067 40 V CA 2.126 64.364 62.300 -0.104 0.000 1.081 40 V CB -0.127 31.645 31.823 -0.085 0.000 0.686 40 V HN 0.620 nan 8.190 nan 0.000 0.468 41 A N -0.368 122.444 122.820 -0.013 0.000 1.873 41 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 41 A C 2.080 179.676 177.584 0.019 0.000 1.186 41 A CA 1.725 53.762 52.037 0.001 0.000 0.616 41 A CB -0.488 18.514 19.000 0.003 0.000 0.823 41 A HN 0.517 nan 8.150 nan 0.000 0.442 42 L N -1.514 119.735 121.223 0.044 0.000 2.201 42 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 42 L C 2.525 179.439 176.870 0.072 0.000 1.105 42 L CA 1.129 55.999 54.840 0.051 0.000 0.775 42 L CB -0.639 41.457 42.059 0.061 0.000 0.913 42 L HN 0.435 nan 8.230 nan 0.000 0.440 43 H N -0.089 118.949 119.070 -0.054 0.000 2.326 43 H HA -0.034 4.522 4.556 -0.000 0.000 0.301 43 H C 2.289 177.580 175.328 -0.062 0.000 1.081 43 H CA 1.401 57.413 56.048 -0.059 0.000 1.334 43 H CB -0.087 29.633 29.762 -0.070 0.000 1.385 43 H HN 0.263 nan 8.280 nan 0.000 0.504 44 A N 0.360 123.205 122.820 0.042 0.000 1.933 44 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 44 A C 2.308 179.867 177.584 -0.042 0.000 1.175 44 A CA 1.480 53.500 52.037 -0.028 0.000 0.628 44 A CB -0.769 18.194 19.000 -0.062 0.000 0.814 44 A HN 0.356 nan 8.150 nan 0.000 0.444 45 L N -0.251 120.954 121.223 -0.029 0.000 2.046 45 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 45 L C 2.441 179.290 176.870 -0.035 0.000 1.077 45 L CA 2.769 57.589 54.840 -0.033 0.000 0.747 45 L CB -1.057 40.988 42.059 -0.024 0.000 0.896 45 L HN 0.356 nan 8.230 nan 0.000 0.432 46 T N -0.514 114.010 114.554 -0.050 0.000 2.720 46 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 46 T C 1.503 176.166 174.700 -0.061 0.000 1.037 46 T CA 1.590 63.649 62.100 -0.068 0.000 1.144 46 T CB -0.338 68.446 68.868 -0.140 0.000 0.864 46 T HN 0.401 nan 8.240 nan 0.000 0.444 47 D N 1.015 121.381 120.400 -0.056 0.000 2.178 47 D HA 0.043 4.683 4.640 -0.000 0.000 0.202 47 D C 2.321 178.616 176.300 -0.009 0.000 0.974 47 D CA 1.011 54.995 54.000 -0.027 0.000 0.841 47 D CB -0.280 40.521 40.800 0.001 0.000 0.953 47 D HN 0.404 nan 8.370 nan 0.000 0.478 48 A N 0.619 123.425 122.820 -0.022 0.000 1.930 48 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 48 A C 2.337 179.911 177.584 -0.016 0.000 1.175 48 A CA 0.681 52.709 52.037 -0.015 0.000 0.627 48 A CB -0.495 18.480 19.000 -0.041 0.000 0.815 48 A HN 0.162 nan 8.150 nan 0.000 0.443 49 I N -0.445 120.115 120.570 -0.017 0.000 2.233 49 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 49 I C 2.360 178.460 176.117 -0.029 0.000 1.093 49 I CA 0.979 62.272 61.300 -0.011 0.000 1.380 49 I CB -0.333 37.685 38.000 0.030 0.000 1.067 49 I HN 0.275 nan 8.210 nan 0.000 0.413 50 L N 0.441 121.648 121.223 -0.027 0.000 2.046 50 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 50 L C 2.698 179.547 176.870 -0.034 0.000 1.077 50 L CA 1.637 56.456 54.840 -0.034 0.000 0.747 50 L CB -1.202 40.832 42.059 -0.042 0.000 0.896 50 L HN 0.319 nan 8.230 nan 0.000 0.432 51 G N -0.422 108.367 108.800 -0.019 0.000 2.422 51 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 51 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 51 G C 1.765 176.645 174.900 -0.033 0.000 1.146 51 G CA 0.814 45.910 45.100 -0.007 0.000 0.769 51 G HN 0.472 nan 8.290 nan 0.000 0.547 52 A N 0.950 123.732 122.820 -0.062 0.000 1.933 52 A HA 0.352 4.672 4.320 -0.000 0.000 0.218 52 A C 2.585 180.051 177.584 -0.197 0.000 1.175 52 A CA 2.011 53.977 52.037 -0.119 0.000 0.628 52 A CB -0.487 18.426 19.000 -0.145 0.000 0.814 52 A HN 0.809 nan 8.150 nan 0.000 0.444 53 A N -1.792 120.911 122.820 -0.194 0.000 2.251 53 A HA 0.507 4.827 4.320 -0.000 0.000 0.209 53 A C 1.359 178.921 177.584 -0.036 0.000 1.187 53 A CA 1.066 52.998 52.037 -0.175 0.000 0.823 53 A CB -0.935 18.010 19.000 -0.092 0.000 0.846 53 A HN 2.027 nan 8.150 nan 0.000 0.486 54 A N -1.319 121.478 122.820 -0.038 0.000 2.869 54 A HA -0.152 4.168 4.320 -0.000 0.000 0.280 54 A C 0.622 178.204 177.584 -0.004 0.000 1.458 54 A CA 1.098 53.129 52.037 -0.010 0.000 0.776 54 A CB -2.372 16.631 19.000 0.004 0.000 1.028 54 A HN 0.641 nan 8.150 nan 0.000 0.547 55 L N -1.101 120.114 121.223 -0.013 0.000 2.728 55 L HA 0.437 4.777 4.340 -0.000 0.000 0.235 55 L C 1.842 178.700 176.870 -0.021 0.000 1.197 55 L CA 0.503 55.333 54.840 -0.017 0.000 0.992 55 L CB -0.561 41.482 42.059 -0.026 0.000 1.263 55 L HN 1.345 nan 8.230 nan 0.000 0.484 56 G N 1.796 110.589 108.800 -0.011 0.000 2.720 56 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.293 56 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.293 56 G C -0.289 174.607 174.900 -0.005 0.000 1.256 56 G CA 0.390 45.487 45.100 -0.006 0.000 0.974 56 G HN 0.585 nan 8.290 nan 0.000 0.551 57 D N -1.989 118.401 120.400 -0.016 0.000 2.665 57 D HA 0.536 5.176 4.640 -0.000 0.000 0.287 57 D C 1.042 177.311 176.300 -0.052 0.000 1.266 57 D CA -0.064 53.923 54.000 -0.021 0.000 0.830 57 D CB 0.366 41.169 40.800 0.006 0.000 1.356 57 D HN 0.896 nan 8.370 nan 0.000 0.437 58 I N 0.370 120.894 120.570 -0.076 0.000 2.399 58 I HA -0.143 4.027 4.170 -0.000 0.000 0.254 58 I C 1.903 177.965 176.117 -0.091 0.000 1.146 58 I CA 2.060 63.284 61.300 -0.126 0.000 1.412 58 I CB -0.297 37.575 38.000 -0.213 0.000 1.076 58 I HN 0.656 nan 8.210 nan 0.000 0.432 59 G N -0.118 108.658 108.800 -0.041 0.000 2.501 59 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 59 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 59 G C 1.584 176.478 174.900 -0.010 0.000 1.114 59 G CA 0.630 45.727 45.100 -0.006 0.000 0.757 59 G HN 0.356 nan 8.290 nan 0.000 0.559 60 K N -0.232 120.143 120.400 -0.042 0.000 2.372 60 K HA 0.404 4.724 4.320 -0.000 0.000 0.200 60 K C 2.133 178.666 176.600 -0.112 0.000 1.022 60 K CA -0.328 55.930 56.287 -0.048 0.000 1.125 60 K CB 0.161 32.637 32.500 -0.040 0.000 0.855 60 K HN 0.385 nan 8.250 nan 0.000 0.524 61 L N -0.556 120.553 121.223 -0.191 0.000 2.201 61 L HA 0.132 4.472 4.340 -0.000 0.000 0.212 61 L C -0.080 176.385 176.870 -0.676 0.000 1.105 61 L CA 1.235 55.805 54.840 -0.450 0.000 0.775 61 L CB 0.020 41.755 42.059 -0.540 0.000 0.913 61 L HN 0.228 nan 8.230 nan 0.000 0.440 62 F N 0.075 120.016 119.950 -0.015 0.000 2.671 62 F HA 0.379 4.906 4.527 0.000 0.000 0.332 62 F C -1.431 174.366 175.800 -0.006 0.000 1.189 62 F CA -2.474 55.520 58.000 -0.010 0.000 0.988 62 F CB 0.233 39.226 39.000 -0.012 0.000 1.258 62 F HN -0.144 nan 8.300 nan 0.000 0.471 72 A N 0.107 122.937 122.820 0.016 0.000 1.993 72 A HA 0.172 4.492 4.320 -0.000 0.000 0.202 72 A C 0.398 178.006 177.584 0.040 0.000 1.461 72 A CA 0.513 52.563 52.037 0.022 0.000 0.824 72 A CB -0.205 18.796 19.000 0.002 0.000 1.024 72 A HN 0.354 nan 8.150 nan 0.000 0.507 73 D N 0.142 120.562 120.400 0.033 0.000 2.401 73 D HA 0.297 4.937 4.640 -0.000 0.000 0.254 73 D C 0.960 177.299 176.300 0.064 0.000 1.192 73 D CA 0.570 54.593 54.000 0.038 0.000 0.885 73 D CB 0.965 41.780 40.800 0.025 0.000 1.147 73 D HN 0.114 nan 8.370 nan 0.000 0.478 74 S N 3.596 119.343 115.700 0.080 0.000 2.382 74 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 74 S C 1.817 176.446 174.600 0.048 0.000 1.027 74 S CA 0.750 59.007 58.200 0.095 0.000 0.991 74 S CB -0.099 63.201 63.200 0.167 0.000 0.823 74 S HN 0.563 nan 8.310 nan 0.000 0.469 75 R N 0.636 121.160 120.500 0.039 0.000 2.117 75 R HA -0.108 4.232 4.340 -0.000 0.000 0.243 75 R C 2.610 178.934 176.300 0.041 0.000 1.143 75 R CA 1.328 57.445 56.100 0.027 0.000 0.968 75 R CB -0.835 29.476 30.300 0.019 0.000 0.863 75 R HN 0.498 nan 8.270 nan 0.000 0.444 76 G N 1.160 109.996 108.800 0.059 0.000 2.418 76 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 76 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 76 G C 1.465 176.433 174.900 0.113 0.000 1.158 76 G CA 0.368 45.524 45.100 0.094 0.000 0.771 76 G HN 0.133 nan 8.290 nan 0.000 0.545 77 L N -0.348 120.930 121.223 0.091 0.000 2.083 77 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 77 L C 2.685 179.537 176.870 -0.029 0.000 1.083 77 L CA 0.402 55.257 54.840 0.025 0.000 0.752 77 L CB -0.378 41.656 42.059 -0.041 0.000 0.899 77 L HN 0.227 nan 8.230 nan 0.000 0.433 78 L N 0.085 121.302 121.223 -0.011 0.000 1.994 78 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 78 L C 2.762 179.662 176.870 0.050 0.000 1.071 78 L CA 1.763 56.602 54.840 -0.002 0.000 0.745 78 L CB -0.539 41.518 42.059 -0.005 0.000 0.892 78 L HN 0.105 nan 8.230 nan 0.000 0.431 79 R N -0.484 120.055 120.500 0.066 0.000 2.080 79 R HA -0.234 4.106 4.340 -0.000 0.000 0.236 79 R C 2.174 178.549 176.300 0.124 0.000 1.137 79 R CA 1.534 57.708 56.100 0.124 0.000 0.943 79 R CB -0.675 29.686 30.300 0.101 0.000 0.846 79 R HN 0.449 nan 8.270 nan 0.000 0.431 80 E N 1.409 121.641 120.200 0.054 0.000 2.086 80 E HA -0.226 4.124 4.350 -0.000 0.000 0.200 80 E C 1.848 178.412 176.600 -0.060 0.000 1.012 80 E CA 2.007 58.392 56.400 -0.026 0.000 0.812 80 E CB -0.277 29.332 29.700 -0.152 0.000 0.743 80 E HN 0.340 nan 8.360 nan 0.000 0.453 81 A N -0.354 122.436 122.820 -0.050 0.000 1.933 81 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 81 A C 2.287 179.891 177.584 0.033 0.000 1.175 81 A CA 1.386 53.399 52.037 -0.041 0.000 0.628 81 A CB -0.987 17.989 19.000 -0.040 0.000 0.814 81 A HN 0.515 nan 8.150 nan 0.000 0.444 82 F N 0.110 120.036 119.950 -0.041 0.000 2.186 82 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 82 F C 2.404 178.201 175.800 -0.005 0.000 1.090 82 F CA 1.628 59.619 58.000 -0.015 0.000 1.307 82 F CB -0.085 38.910 39.000 -0.009 0.000 1.019 82 F HN 0.156 nan 8.300 nan 0.000 0.489 83 R N 0.425 120.854 120.500 -0.117 0.000 2.083 83 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 83 R C 2.160 178.339 176.300 -0.203 0.000 1.137 83 R CA 2.159 58.150 56.100 -0.182 0.000 0.951 83 R CB -0.454 29.817 30.300 -0.047 0.000 0.851 83 R HN 0.428 nan 8.270 nan 0.000 0.434 84 Q N -0.435 119.281 119.800 -0.139 0.000 2.224 84 Q HA -0.071 4.269 4.340 -0.000 0.000 0.203 84 Q C 2.016 177.957 176.000 -0.098 0.000 0.970 84 Q CA 1.112 56.850 55.803 -0.108 0.000 0.865 84 Q CB 0.298 28.981 28.738 -0.091 0.000 0.922 84 Q HN 0.211 nan 8.270 nan 0.000 0.445 85 V N 0.761 120.595 119.914 -0.134 0.000 2.453 85 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 85 V C 2.187 178.222 176.094 -0.097 0.000 1.048 85 V CA 1.408 63.674 62.300 -0.056 0.000 1.049 85 V CB -0.408 31.388 31.823 -0.044 0.000 0.672 85 V HN 0.357 nan 8.190 nan 0.000 0.457 86 Q N 0.017 119.618 119.800 -0.331 0.000 2.084 86 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 86 Q C 2.243 178.137 176.000 -0.177 0.000 0.978 86 Q CA 1.610 57.226 55.803 -0.312 0.000 0.844 86 Q CB -0.239 28.236 28.738 -0.439 0.000 0.898 86 Q HN 0.706 nan 8.270 nan 0.000 0.426 87 E N 0.826 120.939 120.200 -0.146 0.000 2.130 87 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 87 E C 1.329 177.869 176.600 -0.100 0.000 0.998 87 E CA 0.975 57.313 56.400 -0.103 0.000 0.806 87 E CB 0.010 29.663 29.700 -0.078 0.000 0.738 87 E HN 0.238 nan 8.360 nan 0.000 0.459 88 K N -0.625 119.721 120.400 -0.089 0.000 2.476 88 K HA 0.090 4.410 4.320 -0.000 0.000 0.196 88 K C 0.740 177.127 176.600 -0.355 0.000 1.025 88 K CA 0.458 56.667 56.287 -0.131 0.000 1.138 88 K CB 0.805 33.318 32.500 0.021 0.000 0.860 88 K HN 0.238 nan 8.250 nan 0.000 0.515 89 G N 1.034 109.660 108.800 -0.290 0.000 2.132 89 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.234 89 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.234 89 G C -0.318 174.351 174.900 -0.384 0.000 0.989 89 G CA -0.180 44.720 45.100 -0.333 0.000 0.676 89 G HN 0.325 nan 8.290 nan 0.000 0.522 90 Y N 0.048 120.307 120.300 -0.068 0.000 2.376 90 Y HA 0.668 5.218 4.550 -0.000 0.000 0.325 90 Y C 0.704 176.588 175.900 -0.028 0.000 1.199 90 Y CA -0.279 57.797 58.100 -0.040 0.000 1.206 90 Y CB 1.469 39.911 38.460 -0.031 0.000 1.229 90 Y HN 0.163 nan 8.280 nan 0.000 0.480 91 K N 1.344 121.900 120.400 0.260 0.000 2.433 91 K HA 0.554 4.874 4.320 -0.000 0.000 0.252 91 K C -1.702 175.051 176.600 0.255 0.000 1.015 91 K CA -0.917 55.524 56.287 0.256 0.000 0.860 91 K CB 1.472 34.077 32.500 0.175 0.000 1.359 91 K HN 0.527 nan 8.250 nan 0.000 0.452 92 I N 1.864 122.584 120.570 0.249 0.000 2.474 92 I HA 0.190 4.360 4.170 -0.000 0.000 0.287 92 I C 1.057 177.224 176.117 0.083 0.000 1.048 92 I CA 0.507 61.891 61.300 0.139 0.000 1.383 92 I CB 1.599 39.637 38.000 0.064 0.000 1.412 92 I HN 0.895 nan 8.210 nan 0.000 0.531 93 G N 5.243 114.077 108.800 0.057 0.000 2.615 93 G HA2 0.080 4.040 3.960 -0.000 0.000 0.213 93 G HA3 0.080 4.040 3.960 -0.000 0.000 0.213 93 G C 0.197 175.111 174.900 0.023 0.000 1.215 93 G CA 0.293 45.417 45.100 0.040 0.000 0.843 93 G HN 0.666 nan 8.290 nan 0.000 0.571 94 N N -1.307 117.402 118.700 0.014 0.000 3.043 94 N HA 0.338 5.078 4.740 -0.000 0.000 0.243 94 N C -1.512 173.998 175.510 -0.001 0.000 1.347 94 N CA -0.189 52.863 53.050 0.003 0.000 0.896 94 N CB 2.000 40.490 38.487 0.004 0.000 1.501 94 N HN 0.645 nan 8.380 nan 0.000 0.504 95 V N -1.734 118.175 119.914 -0.008 0.000 2.735 95 V HA 0.709 4.829 4.120 -0.000 0.000 0.310 95 V C -1.258 174.830 176.094 -0.008 0.000 1.061 95 V CA -0.598 61.696 62.300 -0.010 0.000 0.913 95 V CB 1.728 33.540 31.823 -0.019 0.000 1.005 95 V HN 0.796 nan 8.190 nan 0.000 0.428 96 D N 3.096 123.493 120.400 -0.006 0.000 2.593 96 D HA 0.648 5.288 4.640 -0.000 0.000 0.251 96 D C -0.967 175.329 176.300 -0.006 0.000 1.140 96 D CA -0.230 53.768 54.000 -0.003 0.000 0.855 96 D CB 1.682 42.484 40.800 0.004 0.000 1.267 96 D HN 0.722 nan 8.370 nan 0.000 0.532 97 I N 2.262 122.829 120.570 -0.004 0.000 2.465 97 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 97 I C -0.232 175.889 176.117 0.006 0.000 1.014 97 I CA -0.609 60.688 61.300 -0.004 0.000 1.093 97 I CB 2.385 40.381 38.000 -0.007 0.000 1.267 97 I HN 0.159 nan 8.210 nan 0.000 0.431 98 T N 6.820 121.382 114.554 0.013 0.000 2.842 98 T HA 0.518 4.868 4.350 -0.000 0.000 0.308 98 T C -0.059 174.658 174.700 0.029 0.000 1.041 98 T CA -0.297 61.817 62.100 0.024 0.000 0.964 98 T CB 0.431 69.318 68.868 0.033 0.000 0.972 98 T HN 0.262 nan 8.240 nan 0.000 0.460 99 I N 4.105 124.690 120.570 0.024 0.000 2.337 99 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 99 I C 0.174 176.308 176.117 0.029 0.000 1.046 99 I CA -0.360 60.956 61.300 0.025 0.000 1.324 99 I CB 0.601 38.617 38.000 0.028 0.000 1.409 99 I HN 0.496 nan 8.210 nan 0.000 0.494 100 I N 7.178 127.766 120.570 0.030 0.000 2.282 100 I HA 0.497 4.667 4.170 -0.000 0.000 0.290 100 I C 0.266 176.389 176.117 0.010 0.000 1.090 100 I CA 0.014 61.324 61.300 0.017 0.000 1.231 100 I CB 0.463 38.475 38.000 0.019 0.000 1.434 100 I HN 0.625 nan 8.210 nan 0.000 0.487 101 A N 4.860 127.694 122.820 0.022 0.000 2.515 101 A HA 0.572 4.892 4.320 -0.000 0.000 0.298 101 A C -0.625 176.987 177.584 0.046 0.000 1.059 101 A CA -0.611 51.455 52.037 0.048 0.000 0.698 101 A CB 1.753 20.802 19.000 0.083 0.000 1.289 101 A HN 0.489 nan 8.150 nan 0.000 0.404 102 Q N 0.799 120.639 119.800 0.065 0.000 3.150 102 Q HA 0.612 4.952 4.340 -0.000 0.000 0.297 102 Q C -0.359 175.682 176.000 0.067 0.000 1.382 102 Q CA 0.639 56.475 55.803 0.055 0.000 1.059 102 Q CB -0.205 28.569 28.738 0.058 0.000 1.559 102 Q HN 1.148 nan 8.270 nan 0.000 0.548 103 A N 1.765 124.620 122.820 0.059 0.000 2.587 103 A HA 0.807 5.127 4.320 -0.000 0.000 0.293 103 A C -2.339 175.272 177.584 0.045 0.000 1.087 103 A CA -0.876 51.195 52.037 0.058 0.000 0.692 103 A CB 1.250 20.296 19.000 0.077 0.000 1.291 103 A HN 0.474 nan 8.150 nan 0.000 0.407 104 P HA 0.305 nan 4.420 nan 0.000 0.220 104 P C 0.750 178.070 177.300 0.033 0.000 1.051 104 P CA 1.002 64.120 63.100 0.030 0.000 1.049 104 P CB 0.101 31.814 31.700 0.021 0.000 0.926 108 P HA -0.028 nan 4.420 nan 0.000 0.217 108 P C 0.413 177.550 177.300 -0.271 0.000 1.150 108 P CA 1.094 64.042 63.100 -0.254 0.000 0.832 108 P CB 0.040 31.503 31.700 -0.395 0.000 0.787 109 H N -1.453 117.619 119.070 0.004 0.000 2.539 109 H HA 0.113 4.669 4.556 -0.000 0.000 0.267 109 H C 1.830 177.159 175.328 0.002 0.000 0.982 109 H CA 0.230 56.279 56.048 0.003 0.000 1.146 109 H CB -0.122 29.643 29.762 0.005 0.000 1.382 109 H HN 0.115 nan 8.280 nan 0.000 0.577 110 I N 1.225 121.839 120.570 0.074 0.000 2.151 110 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 110 I C 1.730 177.868 176.117 0.035 0.000 1.080 110 I CA 1.280 62.609 61.300 0.048 0.000 1.339 110 I CB -0.647 37.367 38.000 0.022 0.000 1.039 110 I HN 0.121 nan 8.210 nan 0.000 0.409 111 D N 1.078 121.491 120.400 0.023 0.000 2.144 111 D HA -0.029 4.611 4.640 -0.000 0.000 0.199 111 D C 1.370 177.683 176.300 0.023 0.000 0.984 111 D CA 0.944 54.953 54.000 0.015 0.000 0.834 111 D CB -0.184 40.620 40.800 0.006 0.000 0.955 111 D HN 0.313 nan 8.370 nan 0.000 0.465 115 A N 2.284 125.098 122.820 -0.009 0.000 1.873 115 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 115 A C 1.790 179.361 177.584 -0.021 0.000 1.193 115 A CA 1.869 53.898 52.037 -0.014 0.000 0.629 115 A CB -0.446 18.551 19.000 -0.005 0.000 0.826 115 A HN 0.223 nan 8.150 nan 0.000 0.447 116 K N -0.750 119.641 120.400 -0.015 0.000 2.152 116 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 116 K C 1.761 178.340 176.600 -0.035 0.000 1.048 116 K CA 1.441 57.716 56.287 -0.020 0.000 0.933 116 K CB -0.327 32.166 32.500 -0.011 0.000 0.721 116 K HN 0.576 nan 8.250 nan 0.000 0.447 117 I N 0.542 121.089 120.570 -0.038 0.000 2.406 117 I HA -0.180 3.990 4.170 -0.000 0.000 0.249 117 I C 2.413 178.475 176.117 -0.091 0.000 1.122 117 I CA 0.587 61.852 61.300 -0.057 0.000 1.431 117 I CB -0.221 37.752 38.000 -0.045 0.000 1.087 117 I HN 0.102 nan 8.210 nan 0.000 0.424 118 A N 0.362 123.137 122.820 -0.076 0.000 1.933 118 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 118 A C 2.287 179.802 177.584 -0.115 0.000 1.175 118 A CA 1.900 53.881 52.037 -0.092 0.000 0.628 118 A CB -0.560 18.405 19.000 -0.058 0.000 0.814 118 A HN 0.486 nan 8.150 nan 0.000 0.444 119 E N -0.105 120.044 120.200 -0.085 0.000 2.047 119 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 119 E C 1.016 177.550 176.600 -0.110 0.000 0.987 119 E CA 1.324 57.678 56.400 -0.077 0.000 0.799 119 E CB -0.107 29.567 29.700 -0.042 0.000 0.752 119 E HN 0.552 nan 8.360 nan 0.000 0.449 120 D N 0.177 120.507 120.400 -0.117 0.000 2.269 120 D HA -0.090 4.550 4.640 -0.000 0.000 0.208 120 D C 1.528 177.630 176.300 -0.330 0.000 0.963 120 D CA 0.702 54.625 54.000 -0.129 0.000 0.864 120 D CB 0.157 40.914 40.800 -0.073 0.000 0.936 120 D HN 0.303 nan 8.370 nan 0.000 0.505 121 L N 0.027 120.977 121.223 -0.456 0.000 2.728 121 L HA 0.126 4.466 4.340 -0.000 0.000 0.238 121 L C 0.124 176.462 176.870 -0.886 0.000 1.143 121 L CA -0.018 54.261 54.840 -0.935 0.000 0.937 121 L CB -0.030 41.711 42.059 -0.531 0.000 1.225 121 L HN -0.154 nan 8.230 nan 0.000 0.507 122 Q N -0.001 119.529 119.800 -0.449 0.000 2.434 122 Q HA -0.243 4.097 4.340 -0.000 0.000 0.299 122 Q C 0.093 176.018 176.000 -0.126 0.000 1.286 122 Q CA 0.712 56.397 55.803 -0.196 0.000 0.872 122 Q CB -2.175 26.534 28.738 -0.050 0.000 1.193 122 Q HN 0.737 nan 8.270 nan 0.000 0.466 123 C N -3.393 115.823 119.300 -0.140 0.000 3.119 123 C HA 0.761 5.221 4.460 -0.000 0.000 0.359 123 C C 0.206 175.165 174.990 -0.053 0.000 1.486 123 C CA -1.043 57.931 59.018 -0.073 0.000 1.556 123 C CB 1.613 29.305 27.740 -0.079 0.000 2.063 123 C HN 0.389 nan 8.230 nan 0.000 0.454 124 D N -0.589 119.792 120.400 -0.031 0.000 2.264 124 D HA 0.287 4.927 4.640 -0.000 0.000 0.249 124 D C 0.929 177.214 176.300 -0.026 0.000 1.070 124 D CA -0.502 53.484 54.000 -0.023 0.000 0.912 124 D CB 0.860 41.654 40.800 -0.011 0.000 1.193 124 D HN 0.605 nan 8.370 nan 0.000 0.427 125 I N 1.916 122.472 120.570 -0.023 0.000 2.530 125 I HA -0.164 4.006 4.170 -0.000 0.000 0.257 125 I C 1.633 177.741 176.117 -0.015 0.000 1.179 125 I CA 1.109 62.397 61.300 -0.020 0.000 1.440 125 I CB 0.101 38.092 38.000 -0.015 0.000 1.087 125 I HN 0.545 nan 8.210 nan 0.000 0.440 126 E N 0.671 120.864 120.200 -0.012 0.000 2.516 126 E HA -0.186 4.164 4.350 -0.000 0.000 0.199 126 E C 1.386 177.981 176.600 -0.007 0.000 1.069 126 E CA 0.648 57.044 56.400 -0.007 0.000 0.876 126 E CB 0.164 29.862 29.700 -0.004 0.000 0.843 126 E HN 0.672 nan 8.360 nan 0.000 0.530 127 Q N -0.410 119.382 119.800 -0.012 0.000 2.282 127 Q HA 0.156 4.496 4.340 -0.000 0.000 0.206 127 Q C -0.514 175.476 176.000 -0.016 0.000 0.878 127 Q CA -0.099 55.697 55.803 -0.012 0.000 0.944 127 Q CB 1.580 30.310 28.738 -0.014 0.000 1.100 127 Q HN -0.051 nan 8.270 nan 0.000 0.509 128 V N 1.397 121.300 119.914 -0.018 0.000 2.444 128 V HA 0.315 4.435 4.120 -0.000 0.000 0.294 128 V C -0.871 175.216 176.094 -0.012 0.000 1.022 128 V CA -0.986 61.303 62.300 -0.019 0.000 0.850 128 V CB 1.650 33.455 31.823 -0.029 0.000 0.992 128 V HN 0.112 nan 8.190 nan 0.000 0.426 129 N N 3.130 121.825 118.700 -0.008 0.000 2.321 129 N HA 0.728 5.468 4.740 -0.000 0.000 0.299 129 N C -1.366 174.143 175.510 -0.001 0.000 1.048 129 N CA -0.317 52.731 53.050 -0.003 0.000 0.836 129 N CB 2.042 40.529 38.487 -0.001 0.000 1.269 129 N HN 0.409 nan 8.380 nan 0.000 0.486 130 V N 3.495 123.410 119.914 0.002 0.000 2.525 130 V HA 0.451 4.571 4.120 -0.000 0.000 0.299 130 V C -0.483 175.617 176.094 0.010 0.000 1.034 130 V CA -0.776 61.528 62.300 0.007 0.000 0.863 130 V CB 1.329 33.157 31.823 0.009 0.000 0.999 130 V HN 0.763 nan 8.190 nan 0.000 0.423 131 K N 3.611 124.018 120.400 0.012 0.000 2.400 131 K HA 0.994 5.314 4.320 -0.000 0.000 0.246 131 K C -0.958 175.653 176.600 0.018 0.000 0.995 131 K CA -0.886 55.408 56.287 0.013 0.000 0.840 131 K CB 2.941 35.448 32.500 0.011 0.000 1.293 131 K HN 0.689 nan 8.250 nan 0.000 0.445 132 A N 0.854 123.685 122.820 0.018 0.000 2.393 132 A HA 0.632 4.952 4.320 -0.000 0.000 0.306 132 A C -1.032 176.562 177.584 0.018 0.000 1.050 132 A CA -0.619 51.431 52.037 0.022 0.000 0.724 132 A CB 2.055 21.072 19.000 0.029 0.000 1.248 132 A HN 0.733 nan 8.150 nan 0.000 0.424 133 T N 0.077 114.641 114.554 0.017 0.000 2.841 133 T HA 0.826 5.176 4.350 -0.000 0.000 0.296 133 T C -0.217 174.488 174.700 0.007 0.000 1.166 133 T CA 0.359 62.465 62.100 0.010 0.000 1.007 133 T CB 1.721 70.593 68.868 0.008 0.000 1.253 133 T HN 1.572 nan 8.240 nan 0.000 0.511 134 T N -1.395 113.158 114.554 -0.000 0.000 2.907 134 T HA 0.541 4.891 4.350 -0.000 0.000 0.290 134 T C 0.789 175.475 174.700 -0.023 0.000 1.066 134 T CA -0.025 62.070 62.100 -0.009 0.000 1.012 134 T CB 1.251 70.119 68.868 -0.001 0.000 1.184 134 T HN 0.674 nan 8.240 nan 0.000 0.522 135 T N -1.881 112.649 114.554 -0.040 0.000 3.206 135 T HA 0.293 4.643 4.350 -0.000 0.000 0.253 135 T C 0.166 174.844 174.700 -0.036 0.000 1.042 135 T CA -0.314 61.754 62.100 -0.053 0.000 0.931 135 T CB -0.911 67.899 68.868 -0.097 0.000 1.029 135 T HN 0.888 nan 8.240 nan 0.000 0.564 136 E N 2.259 122.446 120.200 -0.021 0.000 2.252 136 E HA -0.221 4.129 4.350 -0.000 0.000 0.218 136 E C -0.106 176.487 176.600 -0.011 0.000 1.253 136 E CA 0.172 56.565 56.400 -0.012 0.000 0.705 136 E CB -1.063 28.630 29.700 -0.011 0.000 1.172 136 E HN 0.468 nan 8.360 nan 0.000 0.369 137 K N -2.913 117.482 120.400 -0.009 0.000 3.472 137 K HA -0.222 4.098 4.320 -0.000 0.000 0.315 137 K C 0.272 176.866 176.600 -0.009 0.000 1.320 137 K CA 1.406 57.691 56.287 -0.003 0.000 0.962 137 K CB -1.630 30.872 32.500 0.004 0.000 1.251 137 K HN 0.440 nan 8.250 nan 0.000 0.443 138 L N 0.319 121.527 121.223 -0.027 0.000 2.358 138 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 138 L C 1.340 178.173 176.870 -0.063 0.000 1.032 138 L CA 0.166 54.988 54.840 -0.031 0.000 0.805 138 L CB 1.373 43.413 42.059 -0.032 0.000 1.253 138 L HN 0.352 nan 8.230 nan 0.000 0.452 139 G N 0.718 109.490 108.800 -0.047 0.000 2.804 139 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.230 139 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.230 139 G C 0.071 174.942 174.900 -0.049 0.000 1.386 139 G CA 0.402 45.456 45.100 -0.076 0.000 0.875 139 G HN 0.853 nan 8.290 nan 0.000 0.557 140 F N -0.789 119.163 119.950 0.003 0.000 2.269 140 F HA 0.041 4.568 4.527 -0.000 0.000 0.301 140 F C 2.614 178.406 175.800 -0.013 0.000 1.082 140 F CA 2.130 60.124 58.000 -0.011 0.000 1.360 140 F CB -1.283 37.696 39.000 -0.035 0.000 1.041 140 F HN 0.751 nan 8.300 nan 0.000 0.512 141 T N -2.451 111.897 114.554 -0.343 0.000 2.942 141 T HA 0.155 4.505 4.350 -0.000 0.000 0.265 141 T C 2.230 176.908 174.700 -0.036 0.000 1.062 141 T CA 0.723 62.737 62.100 -0.143 0.000 1.139 141 T CB -1.169 67.537 68.868 -0.270 0.000 0.883 141 T HN 0.380 nan 8.240 nan 0.000 0.468 142 G N 1.635 110.391 108.800 -0.073 0.000 2.408 142 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 142 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 142 G C 1.765 176.683 174.900 0.030 0.000 1.150 142 G CA -0.029 45.061 45.100 -0.018 0.000 0.776 142 G HN 0.501 nan 8.290 nan 0.000 0.542 143 R N 0.151 120.683 120.500 0.053 0.000 2.319 143 R HA 0.122 4.462 4.340 -0.000 0.000 0.204 143 R C 0.431 176.803 176.300 0.120 0.000 0.954 143 R CA 0.176 56.323 56.100 0.079 0.000 1.066 143 R CB -0.022 30.329 30.300 0.085 0.000 0.991 143 R HN 0.430 nan 8.270 nan 0.000 0.486 144 Q N -0.207 119.684 119.800 0.151 0.000 2.468 144 Q HA -0.231 4.109 4.340 -0.000 0.000 0.289 144 Q C -0.197 176.028 176.000 0.376 0.000 1.299 144 Q CA 0.864 56.826 55.803 0.265 0.000 0.838 144 Q CB -1.345 27.511 28.738 0.196 0.000 1.195 144 Q HN 0.545 nan 8.270 nan 0.000 0.456 145 E N -0.501 119.853 120.200 0.255 0.000 2.447 145 E HA 0.223 4.573 4.350 -0.000 0.000 0.195 145 E C 1.009 177.542 176.600 -0.112 0.000 1.028 145 E CA 0.600 57.112 56.400 0.188 0.000 0.876 145 E CB 0.694 30.461 29.700 0.113 0.000 0.885 145 E HN 0.519 nan 8.360 nan 0.000 0.500 146 G N 1.136 109.736 108.800 -0.334 0.000 2.340 146 G HA2 0.430 4.390 3.960 -0.000 0.000 0.299 146 G HA3 0.430 4.390 3.960 -0.000 0.000 0.299 146 G C -1.718 172.916 174.900 -0.444 0.000 1.291 146 G CA -0.864 43.613 45.100 -1.039 0.000 0.841 146 G HN 0.108 nan 8.290 nan 0.000 0.500 147 I N -2.797 117.571 120.570 -0.338 0.000 2.769 147 I HA 0.915 5.085 4.170 -0.000 0.000 0.298 147 I C -0.059 176.056 176.117 -0.003 0.000 1.128 147 I CA -1.261 60.009 61.300 -0.050 0.000 1.031 147 I CB 1.993 40.014 38.000 0.035 0.000 1.235 147 I HN 1.051 nan 8.210 nan 0.000 0.423 148 A N 3.707 126.540 122.820 0.022 0.000 2.389 148 A HA 0.927 5.247 4.320 -0.000 0.000 0.293 148 A C -1.183 176.374 177.584 -0.045 0.000 1.186 148 A CA -0.645 51.373 52.037 -0.032 0.000 0.828 148 A CB 1.776 20.833 19.000 0.096 0.000 1.369 148 A HN 1.067 nan 8.150 nan 0.000 0.446 149 C N -0.312 118.921 119.300 -0.112 0.000 3.046 149 C HA 0.666 5.126 4.460 -0.000 0.000 0.388 149 C C -1.186 173.818 174.990 0.023 0.000 1.041 149 C CA -0.292 58.709 59.018 -0.029 0.000 1.241 149 C CB 0.557 28.268 27.740 -0.049 0.000 1.638 149 C HN 1.063 nan 8.230 nan 0.000 0.539 150 E N 2.906 123.169 120.200 0.105 0.000 2.183 150 E HA 0.833 5.183 4.350 -0.000 0.000 0.271 150 E C -0.573 176.017 176.600 -0.017 0.000 0.919 150 E CA -0.173 56.297 56.400 0.118 0.000 0.781 150 E CB 1.803 31.607 29.700 0.172 0.000 1.140 150 E HN 1.101 nan 8.360 nan 0.000 0.402 151 A N 2.776 125.516 122.820 -0.134 0.000 2.515 151 A HA 0.695 5.015 4.320 -0.000 0.000 0.298 151 A C -1.247 176.248 177.584 -0.148 0.000 1.059 151 A CA -0.560 51.411 52.037 -0.110 0.000 0.698 151 A CB 1.432 20.383 19.000 -0.081 0.000 1.289 151 A HN 0.679 nan 8.150 nan 0.000 0.404 152 V N -1.579 118.303 119.914 -0.054 0.000 2.876 152 V HA 1.012 5.132 4.120 -0.000 0.000 0.312 152 V C -0.177 175.912 176.094 -0.008 0.000 1.085 152 V CA -0.262 62.031 62.300 -0.011 0.000 0.945 152 V CB 1.133 32.976 31.823 0.033 0.000 1.017 152 V HN 2.215 nan 8.190 nan 0.000 0.428 153 A N 3.647 126.466 122.820 -0.002 0.000 2.498 153 A HA 0.942 5.262 4.320 -0.000 0.000 0.298 153 A C -1.525 176.053 177.584 -0.010 0.000 1.075 153 A CA -0.721 51.312 52.037 -0.007 0.000 0.714 153 A CB 1.954 20.947 19.000 -0.012 0.000 1.299 153 A HN 1.539 nan 8.150 nan 0.000 0.407 154 L N 1.847 123.065 121.223 -0.007 0.000 2.343 154 L HA 0.642 4.982 4.340 -0.000 0.000 0.278 154 L C -1.208 175.657 176.870 -0.008 0.000 0.996 154 L CA -0.176 54.658 54.840 -0.010 0.000 0.831 154 L CB 1.112 43.173 42.059 0.004 0.000 1.232 154 L HN 0.662 nan 8.230 nan 0.000 0.413 155 L N 5.765 126.959 121.223 -0.048 0.000 2.334 155 L HA 0.601 4.941 4.340 -0.000 0.000 0.275 155 L C -0.578 176.325 176.870 0.054 0.000 1.036 155 L CA -0.618 54.200 54.840 -0.036 0.000 0.807 155 L CB 1.743 43.643 42.059 -0.265 0.000 1.231 155 L HN 0.531 nan 8.230 nan 0.000 0.438 156 I N 2.075 122.745 120.570 0.168 0.000 2.582 156 I HA 0.357 4.527 4.170 -0.000 0.000 0.292 156 I C -0.168 176.099 176.117 0.250 0.000 1.066 156 I CA -0.968 60.446 61.300 0.191 0.000 1.053 156 I CB 2.161 40.227 38.000 0.110 0.000 1.241 156 I HN 0.502 nan 8.210 nan 0.000 0.421 157 R N 4.357 124.971 120.500 0.190 0.000 2.502 157 R HA 0.028 4.368 4.340 -0.000 0.000 0.292 157 R C -0.189 176.125 176.300 0.023 0.000 0.998 157 R CA 0.394 56.515 56.100 0.034 0.000 1.056 157 R CB 0.505 30.790 30.300 -0.025 0.000 0.939 157 R HN 0.652 nan 8.270 nan 0.000 0.411 158 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 158 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 158 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 158 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481