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 1t0a_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIRIGHGFDV HKFGEPRPLI LCGVEVPYET GLVAHSDGDV VLHAISDAIL DATA SEQUENCE GAXALGDIGK HFPDTDAAYK GADSRVLLRH CYALAKAKGF ELGNLDVTII DATA SEQUENCE AQAPKXAPHI EDXRQVLAAD LNADVADINV KATTTEKLGF TGRKEGIAVE DATA SEQUENCE AVVLLSRQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.718 176.600 0.196 0.000 0.988 2 K CA 0.000 56.355 56.287 0.113 0.000 0.838 2 K CB 0.000 32.605 32.500 0.176 0.000 1.064 3 I N -0.615 120.062 120.570 0.179 0.000 2.569 3 I HA 0.647 4.817 4.170 -0.000 0.000 0.296 3 I C -0.856 175.349 176.117 0.146 0.000 1.028 3 I CA -0.948 60.465 61.300 0.189 0.000 1.082 3 I CB 2.034 40.101 38.000 0.112 0.000 1.264 3 I HN 0.367 nan 8.210 nan 0.000 0.429 4 R N 5.186 125.750 120.500 0.108 0.000 2.621 4 R HA 0.633 4.973 4.340 -0.000 0.000 0.292 4 R C -1.174 175.128 176.300 0.004 0.000 0.969 4 R CA -0.837 55.261 56.100 -0.003 0.000 0.887 4 R CB 3.049 33.244 30.300 -0.176 0.000 1.180 4 R HN 0.721 nan 8.270 nan 0.000 0.450 5 I N 0.934 121.507 120.570 0.005 0.000 2.498 5 I HA 0.626 4.796 4.170 -0.000 0.000 0.301 5 I C -0.287 175.842 176.117 0.021 0.000 0.984 5 I CA -0.147 61.166 61.300 0.023 0.000 1.204 5 I CB 1.595 39.613 38.000 0.030 0.000 1.362 5 I HN 0.756 nan 8.210 nan 0.000 0.471 6 G N 4.883 113.710 108.800 0.044 0.000 2.612 6 G HA2 0.367 4.327 3.960 -0.000 0.000 0.298 6 G HA3 0.367 4.327 3.960 -0.000 0.000 0.298 6 G C -2.041 172.930 174.900 0.118 0.000 1.336 6 G CA -0.337 44.800 45.100 0.062 0.000 0.953 6 G HN 0.714 nan 8.290 nan 0.000 0.482 7 H N -0.067 119.018 119.070 0.025 0.000 2.679 7 H HA 0.702 5.258 4.556 -0.000 0.000 0.360 7 H C -0.722 174.643 175.328 0.062 0.000 1.105 7 H CA -0.399 55.675 56.048 0.043 0.000 1.196 7 H CB 2.018 31.802 29.762 0.036 0.000 1.636 7 H HN 0.826 nan 8.280 nan 0.000 0.531 8 G N 3.104 111.593 108.800 -0.519 0.000 2.524 8 G HA2 0.479 4.439 3.960 -0.000 0.000 0.310 8 G HA3 0.479 4.439 3.960 -0.000 0.000 0.310 8 G C -2.209 172.461 174.900 -0.383 0.000 1.279 8 G CA -0.597 44.302 45.100 -0.335 0.000 0.974 8 G HN 0.412 nan 8.290 nan 0.000 0.484 9 F N 1.284 121.076 119.950 -0.263 0.000 2.574 9 F HA 0.643 5.170 4.527 -0.000 0.000 0.313 9 F C -1.637 174.138 175.800 -0.042 0.000 1.130 9 F CA -0.903 57.023 58.000 -0.123 0.000 0.936 9 F CB 2.629 41.630 39.000 0.002 0.000 1.219 9 F HN 0.495 nan 8.300 nan 0.000 0.445 10 D N 3.452 123.378 120.400 -0.791 0.000 2.596 10 D HA 0.745 5.385 4.640 -0.000 0.000 0.234 10 D C -1.840 174.021 176.300 -0.733 0.000 1.181 10 D CA -0.231 53.426 54.000 -0.573 0.000 0.856 10 D CB 2.862 43.543 40.800 -0.198 0.000 1.498 10 D HN 0.360 nan 8.370 nan 0.000 0.446 11 V N 2.779 122.365 119.914 -0.547 0.000 2.808 11 V HA 0.489 4.609 4.120 -0.000 0.000 0.308 11 V C -0.893 174.827 176.094 -0.623 0.000 1.099 11 V CA -0.712 61.338 62.300 -0.417 0.000 0.920 11 V CB 2.235 33.901 31.823 -0.262 0.000 1.014 11 V HN 0.616 nan 8.190 nan 0.000 0.425 12 H N 2.090 121.054 119.070 -0.177 0.000 2.865 12 H HA 0.480 5.036 4.556 -0.000 0.000 0.372 12 H C -0.755 174.439 175.328 -0.224 0.000 1.173 12 H CA -0.854 55.095 56.048 -0.166 0.000 1.147 12 H CB 2.777 32.452 29.762 -0.144 0.000 1.805 12 H HN 0.533 nan 8.280 nan 0.000 0.553 13 K N 1.625 122.002 120.400 -0.038 0.000 2.174 13 K HA 0.230 4.550 4.320 -0.000 0.000 0.275 13 K C -0.459 176.123 176.600 -0.031 0.000 1.015 13 K CA -0.423 55.823 56.287 -0.068 0.000 0.933 13 K CB 0.596 33.090 32.500 -0.010 0.000 1.025 13 K HN 0.149 nan 8.250 nan 0.000 0.463 14 F N 0.763 120.767 119.950 0.090 0.000 2.485 14 F HA 0.237 4.764 4.527 0.000 0.000 0.327 14 F C 1.716 177.561 175.800 0.075 0.000 1.203 14 F CA 1.267 59.327 58.000 0.100 0.000 1.295 14 F CB 0.945 40.035 39.000 0.151 0.000 1.191 14 F HN 0.834 nan 8.300 nan 0.000 0.588 15 G N 0.761 109.746 108.800 0.309 0.000 2.198 15 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.156 15 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.156 15 G C -0.440 174.524 174.900 0.107 0.000 1.012 15 G CA -0.417 44.781 45.100 0.162 0.000 0.692 15 G HN 0.599 nan 8.290 nan 0.000 0.492 16 E N 1.978 122.246 120.200 0.113 0.000 2.146 16 E HA 0.556 4.906 4.350 -0.000 0.000 0.282 16 E C -2.186 174.449 176.600 0.058 0.000 0.989 16 E CA -2.480 53.961 56.400 0.069 0.000 0.799 16 E CB 1.388 31.120 29.700 0.053 0.000 1.088 16 E HN 0.103 nan 8.360 nan 0.000 0.397 17 P HA 0.113 nan 4.420 nan 0.000 0.252 17 P C -1.160 176.149 177.300 0.016 0.000 1.727 17 P CA 0.030 63.142 63.100 0.020 0.000 1.134 17 P CB -0.343 31.362 31.700 0.008 0.000 1.876 18 R N 1.906 122.420 120.500 0.023 0.000 2.716 18 R HA 0.665 5.005 4.340 -0.000 0.000 0.271 18 R C -3.272 173.041 176.300 0.022 0.000 1.028 18 R CA -2.278 53.830 56.100 0.014 0.000 0.883 18 R CB -0.332 29.972 30.300 0.006 0.000 1.250 18 R HN -0.116 nan 8.270 nan 0.000 0.465 19 P HA -0.022 nan 4.420 nan 0.000 0.266 19 P C -0.690 176.620 177.300 0.016 0.000 1.195 19 P CA -0.245 62.861 63.100 0.011 0.000 0.768 19 P CB 0.460 32.157 31.700 -0.004 0.000 0.838 20 L N 5.000 126.242 121.223 0.032 0.000 2.295 20 L HA 0.322 4.662 4.340 -0.000 0.000 0.288 20 L C -0.434 176.417 176.870 -0.032 0.000 1.079 20 L CA -0.241 54.618 54.840 0.032 0.000 0.830 20 L CB -0.297 41.814 42.059 0.087 0.000 1.200 20 L HN 0.315 nan 8.230 nan 0.000 0.438 21 I N 5.820 126.357 120.570 -0.055 0.000 2.339 21 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 21 I C -0.830 175.224 176.117 -0.105 0.000 0.994 21 I CA -0.675 60.578 61.300 -0.079 0.000 1.191 21 I CB 1.669 39.625 38.000 -0.073 0.000 1.343 21 I HN 0.340 nan 8.210 nan 0.000 0.458 22 L N 5.966 127.125 121.223 -0.107 0.000 2.376 22 L HA 0.289 4.629 4.340 -0.000 0.000 0.275 22 L C 0.264 177.081 176.870 -0.089 0.000 0.987 22 L CA -0.630 54.143 54.840 -0.111 0.000 0.828 22 L CB 1.068 43.059 42.059 -0.113 0.000 1.249 22 L HN 0.881 nan 8.230 nan 0.000 0.409 23 C N 3.960 123.208 119.300 -0.087 0.000 4.268 23 C HA -0.152 4.308 4.460 -0.000 0.000 0.299 23 C C 1.629 176.588 174.990 -0.051 0.000 1.429 23 C CA 1.232 60.212 59.018 -0.063 0.000 2.018 23 C CB -2.109 25.603 27.740 -0.047 0.000 1.277 23 C HN 1.518 nan 8.230 nan 0.000 0.767 24 G N -1.250 107.514 108.800 -0.060 0.000 2.159 24 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.256 24 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.256 24 G C -0.034 174.842 174.900 -0.039 0.000 0.977 24 G CA 0.410 45.482 45.100 -0.046 0.000 0.652 24 G HN 1.592 nan 8.290 nan 0.000 0.531 25 V N 0.513 120.398 119.914 -0.047 0.000 2.495 25 V HA 0.511 4.631 4.120 -0.000 0.000 0.298 25 V C 0.408 176.454 176.094 -0.080 0.000 1.031 25 V CA -0.841 61.434 62.300 -0.041 0.000 0.871 25 V CB 1.898 33.712 31.823 -0.015 0.000 0.988 25 V HN 0.389 nan 8.190 nan 0.000 0.432 26 E N 3.314 123.478 120.200 -0.060 0.000 2.257 26 E HA 0.367 4.717 4.350 -0.000 0.000 0.278 26 E C -1.167 175.345 176.600 -0.146 0.000 1.049 26 E CA -0.199 56.158 56.400 -0.073 0.000 0.876 26 E CB 1.065 30.748 29.700 -0.029 0.000 1.035 26 E HN 0.507 nan 8.360 nan 0.000 0.419 27 V N 7.203 126.995 119.914 -0.204 0.000 2.417 27 V HA 0.300 4.420 4.120 -0.000 0.000 0.291 27 V C -2.172 173.867 176.094 -0.092 0.000 1.024 27 V CA -2.075 60.015 62.300 -0.351 0.000 0.861 27 V CB 1.453 32.998 31.823 -0.463 0.000 0.985 27 V HN 0.761 nan 8.190 nan 0.000 0.436 28 P HA 0.256 nan 4.420 nan 0.000 0.267 28 P C -1.303 176.096 177.300 0.165 0.000 1.205 28 P CA 0.341 63.483 63.100 0.071 0.000 0.765 28 P CB 0.092 31.843 31.700 0.085 0.000 0.828 29 Y N 0.690 120.964 120.300 -0.044 0.000 2.604 29 Y HA 0.077 4.627 4.550 -0.000 0.000 0.331 29 Y C 1.264 177.116 175.900 -0.081 0.000 1.158 29 Y CA -0.956 57.100 58.100 -0.073 0.000 1.056 29 Y CB 1.372 39.779 38.460 -0.089 0.000 1.330 29 Y HN 0.510 nan 8.280 nan 0.000 0.457 30 E N 0.302 120.096 120.200 -0.677 0.000 2.265 30 E HA 0.011 4.361 4.350 -0.000 0.000 0.196 30 E C 0.223 176.652 176.600 -0.285 0.000 0.996 30 E CA 1.418 57.541 56.400 -0.461 0.000 0.832 30 E CB 0.391 29.760 29.700 -0.552 0.000 0.756 30 E HN 0.400 nan 8.360 nan 0.000 0.491 31 T N -1.590 112.832 114.554 -0.221 0.000 2.787 31 T HA 0.580 4.930 4.350 -0.000 0.000 0.297 31 T C -0.562 174.258 174.700 0.199 0.000 1.221 31 T CA -0.269 61.829 62.100 -0.003 0.000 1.006 31 T CB 1.739 70.600 68.868 -0.011 0.000 1.328 31 T HN 0.204 nan 8.240 nan 0.000 0.509 32 G N 0.256 109.177 108.800 0.201 0.000 3.075 32 G HA2 0.720 4.680 3.960 -0.000 0.000 0.253 32 G HA3 0.720 4.680 3.960 -0.000 0.000 0.253 32 G C -1.328 173.739 174.900 0.278 0.000 1.353 32 G CA -0.825 44.413 45.100 0.229 0.000 1.051 32 G HN 0.753 nan 8.290 nan 0.000 0.553 33 L N 0.386 121.687 121.223 0.129 0.000 2.309 33 L HA 0.400 4.740 4.340 -0.000 0.000 0.282 33 L C -0.130 176.737 176.870 -0.004 0.000 1.036 33 L CA -0.958 53.908 54.840 0.042 0.000 0.806 33 L CB 2.060 44.070 42.059 -0.081 0.000 1.220 33 L HN 0.099 nan 8.230 nan 0.000 0.429 34 V N 3.007 122.939 119.914 0.030 0.000 2.521 34 V HA 0.615 4.735 4.120 -0.000 0.000 0.286 34 V C 0.432 176.525 176.094 -0.002 0.000 1.034 34 V CA 0.097 62.417 62.300 0.032 0.000 1.045 34 V CB 0.541 32.406 31.823 0.070 0.000 0.974 34 V HN 0.924 nan 8.190 nan 0.000 0.480 35 A N 2.903 125.705 122.820 -0.031 0.000 2.586 35 A HA 0.556 4.876 4.320 -0.000 0.000 0.291 35 A C 0.165 177.788 177.584 0.065 0.000 1.062 35 A CA -0.312 51.705 52.037 -0.034 0.000 0.666 35 A CB 0.600 19.374 19.000 -0.377 0.000 1.281 35 A HN 0.768 nan 8.150 nan 0.000 0.421 36 H N 1.139 120.226 119.070 0.029 0.000 2.299 36 H HA 0.016 4.572 4.556 -0.000 0.000 0.302 36 H C 1.727 177.080 175.328 0.042 0.000 1.078 36 H CA 2.755 58.831 56.048 0.046 0.000 1.323 36 H CB 0.043 29.846 29.762 0.069 0.000 1.381 36 H HN 0.856 nan 8.280 nan 0.000 0.498 37 S N 0.104 115.805 115.700 0.001 0.000 2.549 37 S HA -0.060 4.410 4.470 -0.000 0.000 0.260 37 S C 1.369 175.935 174.600 -0.057 0.000 1.217 37 S CA -0.058 58.116 58.200 -0.042 0.000 1.001 37 S CB 0.127 63.366 63.200 0.065 0.000 1.059 37 S HN 0.568 nan 8.310 nan 0.000 0.537 38 D N -1.076 119.295 120.400 -0.049 0.000 2.378 38 D HA 0.124 4.764 4.640 -0.000 0.000 0.222 38 D C 1.331 177.550 176.300 -0.135 0.000 0.980 38 D CA 0.918 54.871 54.000 -0.078 0.000 0.907 38 D CB -1.100 39.660 40.800 -0.066 0.000 0.899 38 D HN 1.264 nan 8.370 nan 0.000 0.527 39 G N 0.271 108.950 108.800 -0.203 0.000 2.132 39 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.234 39 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.234 39 G C -0.172 174.436 174.900 -0.486 0.000 0.989 39 G CA 0.073 44.926 45.100 -0.412 0.000 0.676 39 G HN 0.510 nan 8.290 nan 0.000 0.522 40 D N 0.808 120.905 120.400 -0.504 0.000 2.455 40 D HA 0.290 4.930 4.640 -0.000 0.000 0.234 40 D C 1.611 177.501 176.300 -0.683 0.000 1.224 40 D CA 0.468 54.193 54.000 -0.458 0.000 0.999 40 D CB 0.798 41.429 40.800 -0.281 0.000 1.072 40 D HN 0.166 nan 8.370 nan 0.000 0.514 41 V N 4.131 123.792 119.914 -0.421 0.000 2.594 41 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 41 V C 1.956 177.944 176.094 -0.177 0.000 1.069 41 V CA 1.569 63.737 62.300 -0.220 0.000 1.082 41 V CB 0.145 31.930 31.823 -0.064 0.000 0.680 41 V HN 0.453 nan 8.190 nan 0.000 0.469 42 V N -0.079 119.734 119.914 -0.169 0.000 2.283 42 V HA -0.207 3.913 4.120 -0.000 0.000 0.243 42 V C 2.363 178.412 176.094 -0.076 0.000 1.039 42 V CA 2.203 64.438 62.300 -0.109 0.000 1.016 42 V CB -0.621 31.147 31.823 -0.091 0.000 0.650 42 V HN 0.476 nan 8.190 nan 0.000 0.449 43 L N -0.657 120.513 121.223 -0.087 0.000 2.141 43 L HA -0.160 4.179 4.340 -0.000 0.000 0.209 43 L C 2.545 179.470 176.870 0.092 0.000 1.094 43 L CA 1.635 56.466 54.840 -0.014 0.000 0.763 43 L CB -0.868 41.181 42.059 -0.018 0.000 0.908 43 L HN 0.482 nan 8.230 nan 0.000 0.437 44 H N -0.355 118.691 119.070 -0.039 0.000 2.321 44 H HA -0.146 4.410 4.556 0.000 0.000 0.300 44 H C 2.376 177.684 175.328 -0.033 0.000 1.087 44 H CA 0.816 56.853 56.048 -0.018 0.000 1.319 44 H CB 0.112 29.887 29.762 0.021 0.000 1.379 44 H HN 0.399 nan 8.280 nan 0.000 0.501 45 A N 1.125 123.985 122.820 0.067 0.000 1.902 45 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 45 A C 2.406 179.976 177.584 -0.022 0.000 1.181 45 A CA 1.275 53.298 52.037 -0.023 0.000 0.623 45 A CB -0.645 18.302 19.000 -0.089 0.000 0.818 45 A HN 0.296 nan 8.150 nan 0.000 0.443 46 I N -0.322 120.243 120.570 -0.009 0.000 2.252 46 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 46 I C 2.671 178.796 176.117 0.013 0.000 1.102 46 I CA 1.326 62.621 61.300 -0.009 0.000 1.385 46 I CB -0.318 37.672 38.000 -0.017 0.000 1.064 46 I HN 0.220 nan 8.210 nan 0.000 0.414 47 S N 0.442 116.164 115.700 0.035 0.000 2.359 47 S HA -0.234 4.236 4.470 -0.000 0.000 0.224 47 S C 1.665 176.286 174.600 0.035 0.000 1.035 47 S CA 1.652 59.884 58.200 0.052 0.000 1.018 47 S CB -0.347 62.896 63.200 0.071 0.000 0.876 47 S HN 0.429 nan 8.310 nan 0.000 0.448 48 D N 1.190 121.604 120.400 0.024 0.000 2.178 48 D HA 0.057 4.697 4.640 -0.000 0.000 0.202 48 D C 2.065 178.368 176.300 0.003 0.000 0.974 48 D CA 1.024 55.031 54.000 0.010 0.000 0.841 48 D CB -0.365 40.442 40.800 0.011 0.000 0.953 48 D HN 0.365 nan 8.370 nan 0.000 0.478 49 A N 0.327 123.143 122.820 -0.006 0.000 1.898 49 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 49 A C 2.348 179.943 177.584 0.019 0.000 1.181 49 A CA 0.817 52.855 52.037 0.002 0.000 0.620 49 A CB -0.563 18.430 19.000 -0.011 0.000 0.819 49 A HN 0.210 nan 8.150 nan 0.000 0.442 50 I N -0.403 120.184 120.570 0.029 0.000 2.202 50 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 50 I C 2.356 178.478 176.117 0.009 0.000 1.091 50 I CA 0.999 62.327 61.300 0.048 0.000 1.368 50 I CB -0.337 37.726 38.000 0.105 0.000 1.058 50 I HN 0.277 nan 8.210 nan 0.000 0.410 51 L N 0.442 121.657 121.223 -0.013 0.000 2.042 51 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 51 L C 2.664 179.517 176.870 -0.029 0.000 1.076 51 L CA 1.672 56.480 54.840 -0.053 0.000 0.749 51 L CB -1.198 40.800 42.059 -0.101 0.000 0.893 51 L HN 0.341 nan 8.230 nan 0.000 0.432 52 G N -0.300 108.495 108.800 -0.007 0.000 2.404 52 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.215 52 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.215 52 G C 0.998 175.889 174.900 -0.015 0.000 1.174 52 G CA 0.548 45.651 45.100 0.006 0.000 0.780 52 G HN 0.456 nan 8.290 nan 0.000 0.537 56 L N -0.075 121.157 121.223 0.014 0.000 2.857 56 L HA 0.505 4.845 4.340 -0.000 0.000 0.249 56 L C 1.415 178.379 176.870 0.157 0.000 1.172 56 L CA 0.541 55.431 54.840 0.083 0.000 0.980 56 L CB 0.303 42.402 42.059 0.066 0.000 1.299 56 L HN 0.969 nan 8.230 nan 0.000 0.535 57 G N 1.586 110.430 108.800 0.072 0.000 2.662 57 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.236 57 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.236 57 G C -1.015 173.917 174.900 0.053 0.000 1.212 57 G CA 0.037 45.175 45.100 0.064 0.000 0.968 57 G HN 0.454 nan 8.290 nan 0.000 0.576 58 D N -1.442 119.000 120.400 0.071 0.000 2.677 58 D HA 0.541 5.181 4.640 -0.000 0.000 0.298 58 D C 1.485 177.796 176.300 0.018 0.000 1.250 58 D CA -0.072 53.946 54.000 0.029 0.000 0.888 58 D CB 0.078 40.889 40.800 0.019 0.000 1.397 58 D HN 1.316 nan 8.370 nan 0.000 0.461 59 I N -2.501 118.064 120.570 -0.007 0.000 2.614 59 I HA 0.143 4.313 4.170 -0.000 0.000 0.258 59 I C 1.722 177.807 176.117 -0.054 0.000 1.189 59 I CA 1.192 62.495 61.300 0.005 0.000 1.462 59 I CB -0.634 37.410 38.000 0.073 0.000 1.092 59 I HN 0.437 nan 8.210 nan 0.000 0.442 60 G N 1.630 110.401 108.800 -0.049 0.000 2.432 60 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 60 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 60 G C 1.758 176.593 174.900 -0.109 0.000 1.135 60 G CA 0.712 45.773 45.100 -0.064 0.000 0.767 60 G HN 0.406 nan 8.290 nan 0.000 0.550 61 K N -0.252 120.072 120.400 -0.126 0.000 2.044 61 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 61 K C 2.126 178.507 176.600 -0.365 0.000 1.049 61 K CA 0.795 56.958 56.287 -0.207 0.000 0.945 61 K CB -0.307 32.069 32.500 -0.207 0.000 0.724 61 K HN 0.389 nan 8.250 nan 0.000 0.440 62 H N -1.396 117.344 119.070 -0.551 0.000 2.436 62 H HA -0.025 4.531 4.556 -0.000 0.000 0.294 62 H C 0.018 174.648 175.328 -1.163 0.000 1.048 62 H CA 0.871 56.331 56.048 -0.979 0.000 1.353 62 H CB 0.324 29.139 29.762 -1.578 0.000 1.414 62 H HN 0.088 nan 8.280 nan 0.000 0.536 63 F N 1.068 120.816 119.950 -0.336 0.000 2.646 63 F HA 0.308 4.835 4.527 0.000 0.000 0.336 63 F C -2.459 173.037 175.800 -0.507 0.000 1.437 63 F CA -2.941 54.544 58.000 -0.859 0.000 1.142 63 F CB 0.567 38.998 39.000 -0.949 0.000 1.530 63 F HN -0.143 nan 8.300 nan 0.000 0.591 64 P HA 0.057 nan 4.420 nan 0.000 0.268 64 P C 0.331 177.655 177.300 0.040 0.000 1.204 64 P CA 0.179 63.271 63.100 -0.015 0.000 0.768 64 P CB 1.345 33.050 31.700 0.009 0.000 0.842 65 D N 0.928 121.279 120.400 -0.081 0.000 2.310 65 D HA -0.100 4.540 4.640 -0.000 0.000 0.212 65 D C 1.684 177.669 176.300 -0.526 0.000 0.965 65 D CA 1.417 55.196 54.000 -0.368 0.000 0.879 65 D CB -0.460 40.201 40.800 -0.231 0.000 0.921 65 D HN 0.465 nan 8.370 nan 0.000 0.510 66 T N -2.358 112.081 114.554 -0.191 0.000 3.072 66 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 66 T C 0.704 175.389 174.700 -0.025 0.000 1.127 66 T CA 0.054 62.087 62.100 -0.112 0.000 1.107 66 T CB 0.196 69.036 68.868 -0.045 0.000 0.910 66 T HN -0.152 nan 8.240 nan 0.000 0.513 67 D N 0.895 121.340 120.400 0.075 0.000 2.329 67 D HA 0.576 5.216 4.640 -0.000 0.000 0.232 67 D C 1.079 177.551 176.300 0.287 0.000 1.088 67 D CA -0.365 53.745 54.000 0.182 0.000 0.835 67 D CB 1.443 42.410 40.800 0.279 0.000 1.078 67 D HN 0.124 nan 8.370 nan 0.000 0.495 68 A N 3.835 126.751 122.820 0.160 0.000 2.070 68 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 68 A C 2.068 179.651 177.584 -0.002 0.000 1.159 68 A CA 1.605 53.724 52.037 0.138 0.000 0.656 68 A CB -0.395 18.645 19.000 0.066 0.000 0.800 68 A HN 0.654 nan 8.150 nan 0.000 0.453 69 A N -1.078 121.660 122.820 -0.137 0.000 1.986 69 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 69 A C 1.787 179.097 177.584 -0.456 0.000 1.171 69 A CA 1.669 53.489 52.037 -0.363 0.000 0.640 69 A CB -0.705 17.956 19.000 -0.564 0.000 0.811 69 A HN 0.657 nan 8.150 nan 0.000 0.451 70 Y N -0.859 119.482 120.300 0.068 0.000 2.457 70 Y HA 0.259 4.809 4.550 -0.000 0.000 0.263 70 Y C 0.863 176.588 175.900 -0.292 0.000 1.164 70 Y CA -0.150 57.935 58.100 -0.025 0.000 1.274 70 Y CB -0.205 38.321 38.460 0.110 0.000 1.097 70 Y HN 0.151 nan 8.280 nan 0.000 0.523 71 K N 0.933 121.126 120.400 -0.345 0.000 2.436 71 K HA 0.247 4.567 4.320 -0.000 0.000 0.282 71 K C 1.254 177.702 176.600 -0.254 0.000 1.044 71 K CA 1.115 57.066 56.287 -0.561 0.000 1.028 71 K CB -0.225 32.103 32.500 -0.285 0.000 0.919 71 K HN 0.491 nan 8.250 nan 0.000 0.474 72 G N 2.313 110.979 108.800 -0.224 0.000 2.168 72 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 72 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 72 G C 0.208 175.061 174.900 -0.079 0.000 0.977 72 G CA 0.198 45.229 45.100 -0.115 0.000 0.659 72 G HN 0.929 nan 8.290 nan 0.000 0.533 73 A N 0.122 122.899 122.820 -0.071 0.000 2.498 73 A HA 0.442 4.762 4.320 -0.000 0.000 0.239 73 A C 0.650 178.216 177.584 -0.030 0.000 1.068 73 A CA 0.543 52.561 52.037 -0.032 0.000 0.766 73 A CB 0.321 19.331 19.000 0.018 0.000 1.003 73 A HN 0.471 nan 8.150 nan 0.000 0.497 74 D N 2.162 122.544 120.400 -0.030 0.000 2.434 74 D HA 0.064 4.704 4.640 -0.000 0.000 0.252 74 D C 0.862 177.140 176.300 -0.036 0.000 1.185 74 D CA 0.441 54.423 54.000 -0.031 0.000 0.886 74 D CB 0.713 41.498 40.800 -0.025 0.000 1.148 74 D HN 0.355 nan 8.370 nan 0.000 0.483 75 S N 3.647 119.331 115.700 -0.028 0.000 2.515 75 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 75 S C 1.759 176.336 174.600 -0.038 0.000 0.987 75 S CA 0.275 58.466 58.200 -0.015 0.000 0.936 75 S CB 0.148 63.381 63.200 0.054 0.000 0.766 75 S HN 0.513 nan 8.310 nan 0.000 0.528 76 R N 0.566 121.045 120.500 -0.034 0.000 2.115 76 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 76 R C 1.994 178.282 176.300 -0.021 0.000 1.111 76 R CA 1.006 57.092 56.100 -0.024 0.000 0.976 76 R CB -0.538 29.752 30.300 -0.018 0.000 0.870 76 R HN 0.276 nan 8.270 nan 0.000 0.445 77 V N 1.700 121.594 119.914 -0.033 0.000 2.343 77 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 77 V C 2.281 178.333 176.094 -0.070 0.000 1.051 77 V CA 1.709 63.995 62.300 -0.022 0.000 1.036 77 V CB -0.459 31.355 31.823 -0.014 0.000 0.654 77 V HN 0.281 nan 8.190 nan 0.000 0.451 78 L N -0.800 120.285 121.223 -0.230 0.000 2.056 78 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 78 L C 2.479 179.256 176.870 -0.156 0.000 1.078 78 L CA 1.147 55.671 54.840 -0.528 0.000 0.749 78 L CB -0.705 40.842 42.059 -0.854 0.000 0.901 78 L HN 0.340 nan 8.230 nan 0.000 0.433 79 L N 0.196 121.387 121.223 -0.053 0.000 2.017 79 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 79 L C 2.766 179.699 176.870 0.106 0.000 1.073 79 L CA 1.705 56.565 54.840 0.033 0.000 0.745 79 L CB -0.509 41.555 42.059 0.009 0.000 0.894 79 L HN 0.077 nan 8.230 nan 0.000 0.432 80 R N -1.528 119.030 120.500 0.097 0.000 2.081 80 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 80 R C 2.300 178.725 176.300 0.209 0.000 1.131 80 R CA 1.573 57.763 56.100 0.150 0.000 0.960 80 R CB -0.787 29.574 30.300 0.101 0.000 0.856 80 R HN 0.622 nan 8.270 nan 0.000 0.436 81 H N -0.144 118.989 119.070 0.104 0.000 2.319 81 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 81 H C 2.011 177.431 175.328 0.153 0.000 1.092 81 H CA 1.916 58.058 56.048 0.156 0.000 1.302 81 H CB 0.064 29.978 29.762 0.252 0.000 1.373 81 H HN 0.186 nan 8.280 nan 0.000 0.497 82 C N 0.020 119.547 119.300 0.380 0.000 2.453 82 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 82 C C 2.496 177.607 174.990 0.202 0.000 1.262 82 C CA 0.955 60.121 59.018 0.246 0.000 1.718 82 C CB -1.263 26.576 27.740 0.164 0.000 2.031 82 C HN 0.679 nan 8.230 nan 0.000 0.480 83 Y N 2.059 122.407 120.300 0.081 0.000 2.242 83 Y HA -0.052 4.498 4.550 0.000 0.000 0.291 83 Y C 2.469 178.402 175.900 0.055 0.000 1.137 83 Y CA 1.148 59.283 58.100 0.058 0.000 1.181 83 Y CB -0.671 37.818 38.460 0.049 0.000 0.989 83 Y HN 0.248 nan 8.280 nan 0.000 0.527 84 A N 0.003 122.849 122.820 0.044 0.000 1.972 84 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 84 A C 2.298 179.831 177.584 -0.084 0.000 1.169 84 A CA 1.716 53.718 52.037 -0.059 0.000 0.635 84 A CB -1.048 17.939 19.000 -0.022 0.000 0.810 84 A HN 0.531 nan 8.150 nan 0.000 0.446 85 L N -0.928 120.277 121.223 -0.031 0.000 2.046 85 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 85 L C 3.127 179.976 176.870 -0.035 0.000 1.077 85 L CA 1.075 55.905 54.840 -0.017 0.000 0.747 85 L CB -0.678 41.403 42.059 0.037 0.000 0.896 85 L HN 0.438 nan 8.230 nan 0.000 0.432 86 A N -0.039 122.740 122.820 -0.069 0.000 1.883 86 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 86 A C 2.361 179.903 177.584 -0.071 0.000 1.186 86 A CA 1.540 53.538 52.037 -0.065 0.000 0.624 86 A CB -0.344 18.608 19.000 -0.081 0.000 0.822 86 A HN 0.223 nan 8.150 nan 0.000 0.444 87 K N -0.310 119.945 120.400 -0.241 0.000 2.097 87 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 87 K C 2.243 178.796 176.600 -0.078 0.000 1.049 87 K CA 1.251 57.418 56.287 -0.201 0.000 0.933 87 K CB -0.577 31.751 32.500 -0.286 0.000 0.717 87 K HN 0.466 nan 8.250 nan 0.000 0.442 88 A N 1.580 124.365 122.820 -0.059 0.000 2.019 88 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 88 A C 1.775 179.367 177.584 0.012 0.000 1.164 88 A CA 1.384 53.407 52.037 -0.024 0.000 0.644 88 A CB -0.188 18.798 19.000 -0.023 0.000 0.805 88 A HN 0.244 nan 8.150 nan 0.000 0.449 89 K N -1.507 118.924 120.400 0.052 0.000 2.444 89 K HA 0.255 4.575 4.320 -0.000 0.000 0.193 89 K C 0.863 177.577 176.600 0.190 0.000 1.024 89 K CA 0.453 56.816 56.287 0.125 0.000 1.077 89 K CB 0.087 32.673 32.500 0.143 0.000 0.833 89 K HN 0.624 nan 8.250 nan 0.000 0.517 90 G N 0.910 109.759 108.800 0.083 0.000 2.134 90 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.209 90 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.209 90 G C -0.263 174.501 174.900 -0.226 0.000 0.993 90 G CA -0.497 44.562 45.100 -0.069 0.000 0.669 90 G HN 0.147 nan 8.290 nan 0.000 0.519 91 F N 0.933 120.846 119.950 -0.063 0.000 2.523 91 F HA 0.712 5.239 4.527 -0.000 0.000 0.329 91 F C 0.577 176.331 175.800 -0.076 0.000 1.061 91 F CA -0.320 57.652 58.000 -0.046 0.000 0.967 91 F CB 1.600 40.584 39.000 -0.026 0.000 1.218 91 F HN 0.380 nan 8.300 nan 0.000 0.480 92 E N 0.683 120.984 120.200 0.168 0.000 2.456 92 E HA 0.521 4.871 4.350 -0.000 0.000 0.276 92 E C -1.747 175.030 176.600 0.294 0.000 0.981 92 E CA -1.261 55.251 56.400 0.186 0.000 0.814 92 E CB 1.944 31.723 29.700 0.132 0.000 1.382 92 E HN 0.416 nan 8.360 nan 0.000 0.459 93 L N 1.668 123.116 121.223 0.375 0.000 2.462 93 L HA 0.278 4.618 4.340 -0.000 0.000 0.272 93 L C 0.830 177.787 176.870 0.145 0.000 1.166 93 L CA 1.001 55.980 54.840 0.232 0.000 0.880 93 L CB 0.921 43.046 42.059 0.110 0.000 1.142 93 L HN 0.825 nan 8.230 nan 0.000 0.473 94 G N 4.575 113.449 108.800 0.124 0.000 2.610 94 G HA2 0.023 3.983 3.960 -0.000 0.000 0.215 94 G HA3 0.023 3.983 3.960 -0.000 0.000 0.215 94 G C 0.168 175.105 174.900 0.061 0.000 1.243 94 G CA 0.582 45.735 45.100 0.088 0.000 0.847 94 G HN 0.822 nan 8.290 nan 0.000 0.560 95 N N -1.616 117.117 118.700 0.054 0.000 2.823 95 N HA 0.443 5.183 4.740 -0.000 0.000 0.251 95 N C -2.239 173.289 175.510 0.029 0.000 1.392 95 N CA -0.669 52.401 53.050 0.034 0.000 0.864 95 N CB 2.262 40.766 38.487 0.028 0.000 1.481 95 N HN 0.289 nan 8.380 nan 0.000 0.508 96 L N 0.477 121.708 121.223 0.014 0.000 2.408 96 L HA 0.630 4.970 4.340 -0.000 0.000 0.268 96 L C -1.699 175.175 176.870 0.007 0.000 0.986 96 L CA -0.188 54.657 54.840 0.008 0.000 0.820 96 L CB 1.795 43.846 42.059 -0.014 0.000 1.303 96 L HN 0.766 nan 8.230 nan 0.000 0.411 97 D N 3.160 123.568 120.400 0.013 0.000 2.757 97 D HA 0.627 5.267 4.640 -0.000 0.000 0.249 97 D C -1.639 174.669 176.300 0.013 0.000 1.168 97 D CA -0.052 53.957 54.000 0.014 0.000 0.870 97 D CB 2.128 42.941 40.800 0.022 0.000 1.411 97 D HN 0.328 nan 8.370 nan 0.000 0.525 98 V N 2.581 122.498 119.914 0.006 0.000 2.680 98 V HA 0.644 4.764 4.120 -0.000 0.000 0.309 98 V C -0.096 176.002 176.094 0.006 0.000 1.052 98 V CA -0.674 61.627 62.300 0.001 0.000 0.908 98 V CB 2.225 34.040 31.823 -0.013 0.000 1.001 98 V HN 0.656 nan 8.190 nan 0.000 0.431 99 T N 5.142 119.703 114.554 0.011 0.000 2.864 99 T HA 0.575 4.925 4.350 -0.000 0.000 0.299 99 T C -0.339 174.363 174.700 0.003 0.000 1.011 99 T CA -0.128 61.980 62.100 0.015 0.000 0.975 99 T CB 0.692 69.581 68.868 0.035 0.000 0.962 99 T HN 0.389 nan 8.240 nan 0.000 0.448 100 I N 4.073 124.638 120.570 -0.010 0.000 2.371 100 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 100 I C -0.120 175.986 176.117 -0.020 0.000 1.028 100 I CA -0.528 60.756 61.300 -0.027 0.000 1.345 100 I CB 0.841 38.822 38.000 -0.031 0.000 1.407 100 I HN 0.492 nan 8.210 nan 0.000 0.501 101 I N 6.842 127.395 120.570 -0.028 0.000 2.359 101 I HA 0.629 4.799 4.170 -0.000 0.000 0.284 101 I C -0.063 176.025 176.117 -0.049 0.000 1.018 101 I CA -0.133 61.149 61.300 -0.030 0.000 1.173 101 I CB 1.171 39.161 38.000 -0.017 0.000 1.326 101 I HN 0.649 nan 8.210 nan 0.000 0.462 102 A N 4.503 127.302 122.820 -0.035 0.000 2.577 102 A HA 0.460 4.780 4.320 -0.000 0.000 0.297 102 A C -0.172 177.413 177.584 0.001 0.000 1.060 102 A CA -0.484 51.542 52.037 -0.017 0.000 0.697 102 A CB 1.947 20.935 19.000 -0.020 0.000 1.281 102 A HN 0.538 nan 8.150 nan 0.000 0.402 103 Q N 0.587 120.405 119.800 0.030 0.000 2.302 103 Q HA 0.530 4.870 4.340 -0.000 0.000 0.202 103 Q C 0.408 176.430 176.000 0.036 0.000 0.936 103 Q CA 1.851 57.676 55.803 0.036 0.000 0.886 103 Q CB 0.346 29.118 28.738 0.057 0.000 0.986 103 Q HN 1.667 nan 8.270 nan 0.000 0.487 104 A N -0.301 122.533 122.820 0.024 0.000 2.608 104 A HA 0.613 4.933 4.320 -0.000 0.000 0.292 104 A C -2.774 174.657 177.584 -0.255 0.000 1.066 104 A CA -1.247 50.762 52.037 -0.047 0.000 0.676 104 A CB 0.696 19.725 19.000 0.049 0.000 1.277 104 A HN 0.065 nan 8.150 nan 0.000 0.413 105 P HA 0.270 nan 4.420 nan 0.000 0.277 105 P C -0.479 176.802 177.300 -0.031 0.000 1.276 105 P CA -0.116 62.890 63.100 -0.157 0.000 0.788 105 P CB 0.488 32.103 31.700 -0.141 0.000 1.114 109 P HA -0.037 nan 4.420 nan 0.000 0.228 109 P C 0.621 177.644 177.300 -0.462 0.000 1.151 109 P CA 1.201 64.099 63.100 -0.338 0.000 0.770 109 P CB -0.146 31.256 31.700 -0.497 0.000 0.786 110 H N -2.313 116.753 119.070 -0.007 0.000 2.827 110 H HA 0.204 4.760 4.556 -0.000 0.000 0.269 110 H C 1.809 177.130 175.328 -0.013 0.000 1.031 110 H CA -0.173 55.870 56.048 -0.009 0.000 1.202 110 H CB 0.372 30.128 29.762 -0.011 0.000 1.511 110 H HN 0.061 nan 8.280 nan 0.000 0.517 111 I N 1.350 121.959 120.570 0.064 0.000 2.163 111 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 111 I C 2.128 178.257 176.117 0.021 0.000 1.085 111 I CA 1.277 62.600 61.300 0.037 0.000 1.347 111 I CB -0.436 37.574 38.000 0.017 0.000 1.044 111 I HN 0.177 nan 8.210 nan 0.000 0.408 112 E N 0.774 120.978 120.200 0.007 0.000 2.106 112 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 112 E C 0.736 177.341 176.600 0.008 0.000 0.984 112 E CA 0.478 56.879 56.400 0.002 0.000 0.806 112 E CB -0.359 29.337 29.700 -0.007 0.000 0.750 112 E HN 0.490 nan 8.360 nan 0.000 0.458 116 Q N 1.176 120.970 119.800 -0.009 0.000 2.167 116 Q HA 0.019 4.359 4.340 -0.000 0.000 0.202 116 Q C 2.095 178.086 176.000 -0.015 0.000 0.970 116 Q CA 1.405 57.202 55.803 -0.010 0.000 0.855 116 Q CB 0.080 28.816 28.738 -0.004 0.000 0.911 116 Q HN 0.145 nan 8.270 nan 0.000 0.438 117 V N 1.388 121.293 119.914 -0.015 0.000 2.287 117 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 117 V C 2.403 178.476 176.094 -0.034 0.000 1.053 117 V CA 1.581 63.868 62.300 -0.021 0.000 1.027 117 V CB -0.606 31.204 31.823 -0.021 0.000 0.646 117 V HN 0.273 nan 8.190 nan 0.000 0.447 118 L N -0.165 121.033 121.223 -0.042 0.000 2.093 118 L HA -0.098 4.241 4.340 -0.000 0.000 0.208 118 L C 2.687 179.510 176.870 -0.080 0.000 1.085 118 L CA 1.348 56.148 54.840 -0.067 0.000 0.755 118 L CB -0.783 41.237 42.059 -0.065 0.000 0.904 118 L HN 0.354 nan 8.230 nan 0.000 0.435 119 A N 0.138 122.926 122.820 -0.054 0.000 1.933 119 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 119 A C 2.529 180.088 177.584 -0.041 0.000 1.175 119 A CA 1.680 53.688 52.037 -0.047 0.000 0.628 119 A CB -0.556 18.428 19.000 -0.026 0.000 0.814 119 A HN 0.393 nan 8.150 nan 0.000 0.444 120 A N 0.131 122.933 122.820 -0.031 0.000 1.855 120 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 120 A C 1.763 179.334 177.584 -0.021 0.000 1.191 120 A CA 1.774 53.801 52.037 -0.017 0.000 0.613 120 A CB -0.596 18.398 19.000 -0.010 0.000 0.829 120 A HN 0.411 nan 8.150 nan 0.000 0.442 121 D N -0.120 120.256 120.400 -0.039 0.000 2.219 121 D HA -0.044 4.596 4.640 -0.000 0.000 0.205 121 D C 1.468 177.713 176.300 -0.092 0.000 0.970 121 D CA 0.872 54.849 54.000 -0.038 0.000 0.851 121 D CB -0.144 40.630 40.800 -0.043 0.000 0.943 121 D HN 0.440 nan 8.370 nan 0.000 0.488 122 L N -0.003 121.093 121.223 -0.212 0.000 2.667 122 L HA 0.130 4.470 4.340 -0.000 0.000 0.232 122 L C 0.246 177.003 176.870 -0.188 0.000 1.138 122 L CA -0.290 54.235 54.840 -0.526 0.000 0.921 122 L CB -0.326 41.343 42.059 -0.650 0.000 1.180 122 L HN -0.082 nan 8.230 nan 0.000 0.487 123 N N 1.483 120.169 118.700 -0.024 0.000 2.705 123 N HA -0.206 4.534 4.740 -0.000 0.000 0.255 123 N C -0.545 174.990 175.510 0.041 0.000 1.008 123 N CA 0.788 53.868 53.050 0.049 0.000 0.742 123 N CB -0.420 38.145 38.487 0.130 0.000 0.906 123 N HN 0.496 nan 8.380 nan 0.000 0.541 124 A N 0.097 122.912 122.820 -0.007 0.000 2.479 124 A HA 0.606 4.926 4.320 -0.000 0.000 0.296 124 A C -0.755 176.826 177.584 -0.005 0.000 1.121 124 A CA -0.735 51.300 52.037 -0.004 0.000 0.743 124 A CB 1.002 19.977 19.000 -0.041 0.000 1.323 124 A HN 0.266 nan 8.150 nan 0.000 0.415 125 D N 0.834 121.236 120.400 0.004 0.000 2.351 125 D HA 0.171 4.811 4.640 -0.000 0.000 0.251 125 D C 1.294 177.591 176.300 -0.004 0.000 1.137 125 D CA -0.032 53.970 54.000 0.003 0.000 0.879 125 D CB 1.866 42.672 40.800 0.009 0.000 1.181 125 D HN 0.163 nan 8.370 nan 0.000 0.448 126 V N 3.144 123.054 119.914 -0.006 0.000 2.594 126 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 126 V C 2.051 178.142 176.094 -0.005 0.000 1.069 126 V CA 2.257 64.552 62.300 -0.009 0.000 1.082 126 V CB -0.296 31.523 31.823 -0.007 0.000 0.680 126 V HN 0.709 nan 8.190 nan 0.000 0.469 127 A N -0.717 122.103 122.820 -0.001 0.000 2.178 127 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 127 A C 1.621 179.208 177.584 0.004 0.000 1.157 127 A CA 1.711 53.750 52.037 0.002 0.000 0.689 127 A CB -0.369 18.634 19.000 0.005 0.000 0.787 127 A HN 0.629 nan 8.150 nan 0.000 0.465 128 D N -0.890 119.511 120.400 0.003 0.000 2.340 128 D HA 0.275 4.915 4.640 -0.000 0.000 0.217 128 D C -0.179 176.120 176.300 -0.002 0.000 1.081 128 D CA 0.339 54.343 54.000 0.006 0.000 0.842 128 D CB 0.348 41.155 40.800 0.011 0.000 0.934 128 D HN 0.414 nan 8.370 nan 0.000 0.511 129 I N 0.710 121.275 120.570 -0.007 0.000 2.478 129 I HA 0.224 4.394 4.170 -0.000 0.000 0.287 129 I C -0.597 175.515 176.117 -0.008 0.000 1.042 129 I CA -0.727 60.564 61.300 -0.014 0.000 1.067 129 I CB 1.938 39.922 38.000 -0.026 0.000 1.233 129 I HN -0.327 nan 8.210 nan 0.000 0.431 130 N N 4.833 123.530 118.700 -0.005 0.000 2.284 130 N HA 0.678 5.418 4.740 -0.000 0.000 0.300 130 N C -1.600 173.909 175.510 -0.003 0.000 1.047 130 N CA -0.392 52.657 53.050 -0.002 0.000 0.821 130 N CB 2.233 40.722 38.487 0.004 0.000 1.337 130 N HN 0.211 nan 8.380 nan 0.000 0.482 131 V N 3.115 123.027 119.914 -0.002 0.000 2.483 131 V HA 0.492 4.612 4.120 -0.000 0.000 0.297 131 V C -0.311 175.784 176.094 0.002 0.000 1.027 131 V CA -0.739 61.560 62.300 -0.002 0.000 0.855 131 V CB 1.475 33.295 31.823 -0.005 0.000 0.995 131 V HN 0.602 nan 8.190 nan 0.000 0.424 132 K N 2.709 123.110 120.400 0.003 0.000 2.281 132 K HA 0.944 5.264 4.320 -0.000 0.000 0.242 132 K C -0.628 175.974 176.600 0.003 0.000 0.971 132 K CA -0.740 55.550 56.287 0.005 0.000 0.834 132 K CB 2.677 35.182 32.500 0.008 0.000 1.181 132 K HN 0.776 nan 8.250 nan 0.000 0.435 133 A N 0.668 123.490 122.820 0.004 0.000 2.475 133 A HA 0.669 4.989 4.320 -0.000 0.000 0.301 133 A C -1.080 176.505 177.584 0.002 0.000 1.059 133 A CA -0.580 51.458 52.037 0.002 0.000 0.710 133 A CB 2.124 21.127 19.000 0.004 0.000 1.288 133 A HN 0.531 nan 8.150 nan 0.000 0.408 134 T N 0.278 114.831 114.554 -0.001 0.000 2.916 134 T HA 0.681 5.030 4.350 -0.000 0.000 0.305 134 T C 0.072 174.767 174.700 -0.009 0.000 1.119 134 T CA 0.329 62.427 62.100 -0.003 0.000 1.008 134 T CB 1.318 70.185 68.868 -0.002 0.000 1.129 134 T HN 1.507 nan 8.240 nan 0.000 0.480 135 T N 0.030 114.580 114.554 -0.008 0.000 2.847 135 T HA 0.441 4.791 4.350 -0.000 0.000 0.279 135 T C 1.080 175.766 174.700 -0.022 0.000 0.984 135 T CA 0.089 62.181 62.100 -0.013 0.000 0.988 135 T CB 0.862 69.728 68.868 -0.004 0.000 1.040 135 T HN 0.732 nan 8.240 nan 0.000 0.528 136 T N -1.549 112.984 114.554 -0.035 0.000 3.243 136 T HA 0.266 4.616 4.350 -0.000 0.000 0.264 136 T C 0.107 174.791 174.700 -0.027 0.000 1.000 136 T CA -0.583 61.492 62.100 -0.042 0.000 0.901 136 T CB -0.623 68.197 68.868 -0.080 0.000 1.083 136 T HN 0.772 nan 8.240 nan 0.000 0.559 137 E N 2.073 122.265 120.200 -0.014 0.000 2.297 137 E HA -0.224 4.126 4.350 -0.000 0.000 0.228 137 E C 0.179 176.778 176.600 -0.002 0.000 1.213 137 E CA 0.793 57.190 56.400 -0.005 0.000 0.712 137 E CB -1.734 27.962 29.700 -0.005 0.000 1.202 137 E HN 0.844 nan 8.360 nan 0.000 0.376 138 K N -2.106 118.295 120.400 0.001 0.000 3.407 138 K HA -0.218 4.102 4.320 -0.000 0.000 0.312 138 K C 0.415 177.018 176.600 0.006 0.000 1.302 138 K CA 1.216 57.510 56.287 0.011 0.000 0.931 138 K CB -1.268 31.242 32.500 0.017 0.000 1.257 138 K HN 0.307 nan 8.250 nan 0.000 0.454 139 L N 0.811 122.027 121.223 -0.011 0.000 2.325 139 L HA 0.535 4.875 4.340 -0.000 0.000 0.279 139 L C 1.256 178.101 176.870 -0.042 0.000 1.054 139 L CA 0.373 55.203 54.840 -0.016 0.000 0.804 139 L CB 1.412 43.459 42.059 -0.020 0.000 1.200 139 L HN 0.376 nan 8.230 nan 0.000 0.436 140 G N 1.814 110.604 108.800 -0.017 0.000 2.750 140 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.228 140 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.228 140 G C 0.075 174.977 174.900 0.003 0.000 1.367 140 G CA 0.322 45.406 45.100 -0.027 0.000 0.871 140 G HN 0.819 nan 8.290 nan 0.000 0.560 141 F N -0.432 119.543 119.950 0.042 0.000 2.216 141 F HA 0.032 4.559 4.527 -0.000 0.000 0.300 141 F C 2.719 178.551 175.800 0.053 0.000 1.085 141 F CA 2.307 60.334 58.000 0.046 0.000 1.326 141 F CB -1.455 37.567 39.000 0.036 0.000 1.027 141 F HN 0.786 nan 8.300 nan 0.000 0.497 142 T N -1.875 112.469 114.554 -0.350 0.000 2.777 142 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 142 T C 2.274 176.964 174.700 -0.017 0.000 1.040 142 T CA 1.028 63.038 62.100 -0.149 0.000 1.141 142 T CB -1.487 67.213 68.868 -0.279 0.000 0.868 142 T HN 0.408 nan 8.240 nan 0.000 0.444 143 G N 1.296 110.067 108.800 -0.048 0.000 2.432 143 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.219 143 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.219 143 G C 1.748 176.680 174.900 0.053 0.000 1.135 143 G CA -0.019 45.082 45.100 0.002 0.000 0.767 143 G HN 0.502 nan 8.290 nan 0.000 0.550 144 R N 0.086 120.636 120.500 0.082 0.000 2.320 144 R HA 0.159 4.499 4.340 -0.000 0.000 0.211 144 R C 0.413 176.808 176.300 0.158 0.000 0.931 144 R CA 0.063 56.229 56.100 0.110 0.000 1.071 144 R CB -0.009 30.361 30.300 0.118 0.000 1.025 144 R HN 0.242 nan 8.270 nan 0.000 0.495 145 K N 0.077 120.594 120.400 0.195 0.000 3.071 145 K HA -0.241 4.079 4.320 -0.000 0.000 0.265 145 K C 0.023 176.893 176.600 0.449 0.000 1.060 145 K CA 0.928 57.402 56.287 0.311 0.000 0.767 145 K CB -1.086 31.542 32.500 0.213 0.000 1.241 145 K HN 0.417 nan 8.250 nan 0.000 0.486 146 E N -0.323 120.104 120.200 0.378 0.000 2.318 146 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 146 E C 1.141 177.906 176.600 0.276 0.000 0.998 146 E CA 0.657 57.263 56.400 0.344 0.000 0.859 146 E CB 0.463 30.313 29.700 0.249 0.000 0.812 146 E HN 0.542 nan 8.360 nan 0.000 0.492 147 G N 0.167 109.047 108.800 0.134 0.000 2.428 147 G HA2 0.486 4.446 3.960 -0.000 0.000 0.304 147 G HA3 0.486 4.446 3.960 -0.000 0.000 0.304 147 G C -1.735 172.995 174.900 -0.283 0.000 1.303 147 G CA -0.927 43.953 45.100 -0.367 0.000 0.825 147 G HN -0.015 nan 8.290 nan 0.000 0.484 148 I N 0.576 120.959 120.570 -0.312 0.000 2.545 148 I HA 0.653 4.823 4.170 -0.000 0.000 0.292 148 I C 0.215 176.281 176.117 -0.086 0.000 1.040 148 I CA -0.957 60.234 61.300 -0.183 0.000 1.068 148 I CB 2.190 40.037 38.000 -0.255 0.000 1.251 148 I HN 0.772 nan 8.210 nan 0.000 0.424 149 A N 5.753 128.538 122.820 -0.058 0.000 2.340 149 A HA 0.916 5.236 4.320 -0.000 0.000 0.331 149 A C -1.023 176.470 177.584 -0.151 0.000 1.140 149 A CA -0.530 51.432 52.037 -0.125 0.000 0.801 149 A CB 1.633 20.650 19.000 0.029 0.000 1.234 149 A HN 0.424 nan 8.150 nan 0.000 0.469 150 V N 1.679 121.431 119.914 -0.270 0.000 2.760 150 V HA 0.427 4.547 4.120 -0.000 0.000 0.309 150 V C -0.416 175.618 176.094 -0.101 0.000 1.077 150 V CA -0.617 61.594 62.300 -0.148 0.000 0.910 150 V CB 1.795 33.534 31.823 -0.141 0.000 1.008 150 V HN 0.991 nan 8.190 nan 0.000 0.424 151 E N 2.169 122.397 120.200 0.047 0.000 2.207 151 E HA 0.834 5.184 4.350 -0.000 0.000 0.270 151 E C -0.642 175.962 176.600 0.007 0.000 0.927 151 E CA -0.688 55.772 56.400 0.099 0.000 0.799 151 E CB 2.580 32.407 29.700 0.210 0.000 1.172 151 E HN 0.862 nan 8.360 nan 0.000 0.404 152 A N 1.545 124.329 122.820 -0.060 0.000 2.486 152 A HA 0.611 4.931 4.320 -0.000 0.000 0.300 152 A C -0.910 176.667 177.584 -0.013 0.000 1.048 152 A CA -0.718 51.298 52.037 -0.034 0.000 0.696 152 A CB 1.367 20.337 19.000 -0.050 0.000 1.278 152 A HN 0.353 nan 8.150 nan 0.000 0.405 153 V N -0.361 119.577 119.914 0.040 0.000 2.823 153 V HA 0.948 5.068 4.120 -0.000 0.000 0.312 153 V C -0.740 175.381 176.094 0.045 0.000 1.072 153 V CA -0.782 61.559 62.300 0.069 0.000 0.937 153 V CB 1.139 33.021 31.823 0.098 0.000 1.013 153 V HN 1.405 nan 8.190 nan 0.000 0.430 154 V N 4.728 124.672 119.914 0.050 0.000 2.925 154 V HA 0.679 4.799 4.120 -0.000 0.000 0.311 154 V C -1.141 174.985 176.094 0.054 0.000 1.104 154 V CA -0.713 61.615 62.300 0.046 0.000 0.954 154 V CB 2.056 33.906 31.823 0.044 0.000 1.022 154 V HN 1.078 nan 8.190 nan 0.000 0.427 155 L N 6.302 127.562 121.223 0.060 0.000 2.325 155 L HA 0.658 4.998 4.340 -0.000 0.000 0.281 155 L C -1.261 175.671 176.870 0.102 0.000 1.004 155 L CA -0.396 54.486 54.840 0.071 0.000 0.823 155 L CB 1.308 43.406 42.059 0.066 0.000 1.236 155 L HN 0.608 nan 8.230 nan 0.000 0.415 156 L N 4.114 125.410 121.223 0.122 0.000 2.325 156 L HA 0.634 4.974 4.340 -0.000 0.000 0.278 156 L C -0.147 176.917 176.870 0.323 0.000 1.023 156 L CA -0.497 54.470 54.840 0.212 0.000 0.811 156 L CB 1.990 44.148 42.059 0.166 0.000 1.249 156 L HN 0.665 nan 8.230 nan 0.000 0.431 157 S N 0.910 116.808 115.700 0.329 0.000 2.542 157 S HA 0.626 5.096 4.470 -0.000 0.000 0.293 157 S C -0.569 174.033 174.600 0.003 0.000 1.089 157 S CA -1.159 57.176 58.200 0.225 0.000 0.961 157 S CB 1.855 65.115 63.200 0.100 0.000 1.062 157 S HN 0.699 nan 8.310 nan 0.000 0.483 158 R N 1.436 121.729 120.500 -0.345 0.000 2.537 158 R HA 0.261 4.601 4.340 -0.000 0.000 0.280 158 R C 0.189 176.299 176.300 -0.317 0.000 1.058 158 R CA -0.407 55.246 56.100 -0.745 0.000 1.057 158 R CB 0.354 30.202 30.300 -0.753 0.000 0.973 158 R HN 0.776 nan 8.270 nan 0.000 0.438 159 Q N 0.000 119.632 119.800 -0.280 0.000 2.315 159 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 159 Q CA 0.000 55.722 55.803 -0.134 0.000 1.022 159 Q CB 0.000 28.677 28.738 -0.103 0.000 1.108 159 Q HN 0.000 nan 8.270 nan 0.000 0.481