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 3m2m_1_D DATA FIRST_RESID 3 DATA SEQUENCE GLVASNLNLK PGECLKVRGE LAPDAKSFVL NLGKDSNNLC LHFNPRFNAH DATA SEQUENCE GDANTIVCNS KDDGTWGTEQ RETAFPFQPG SITEVXITFD QADLTIKLPD DATA SEQUENCE GHEFKFPNRL NMEAINYMAA DGDFKIKXVA FE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.929 174.900 0.049 0.000 0.946 3 G CA 0.000 45.139 45.100 0.066 0.000 0.502 4 L N 1.499 122.741 121.223 0.032 0.000 2.490 4 L HA 0.570 4.910 4.340 -0.000 0.000 0.274 4 L C -0.209 176.663 176.870 0.003 0.000 1.201 4 L CA 0.256 55.105 54.840 0.015 0.000 0.869 4 L CB 0.890 42.949 42.059 0.001 0.000 1.123 4 L HN 0.358 nan 8.230 nan 0.000 0.484 5 V N 5.132 125.046 119.914 0.000 0.000 2.540 5 V HA 0.833 4.953 4.120 -0.000 0.000 0.302 5 V C -0.068 176.009 176.094 -0.030 0.000 1.035 5 V CA -0.229 62.048 62.300 -0.039 0.000 0.873 5 V CB 1.248 33.095 31.823 0.041 0.000 0.992 5 V HN 1.021 nan 8.190 nan 0.000 0.428 6 A N 3.559 126.323 122.820 -0.093 0.000 2.343 6 A HA 0.907 5.227 4.320 -0.000 0.000 0.308 6 A C -0.128 177.459 177.584 0.004 0.000 1.092 6 A CA -0.373 51.657 52.037 -0.012 0.000 0.751 6 A CB 1.619 20.639 19.000 0.034 0.000 1.203 6 A HN 1.016 nan 8.150 nan 0.000 0.452 7 S N 1.978 117.725 115.700 0.078 0.000 2.677 7 S HA 0.723 5.193 4.470 -0.000 0.000 0.304 7 S C 0.465 175.111 174.600 0.075 0.000 1.108 7 S CA -0.387 57.892 58.200 0.131 0.000 0.944 7 S CB 1.390 64.698 63.200 0.179 0.000 1.127 7 S HN 0.837 nan 8.310 nan 0.000 0.511 8 N N -1.249 117.494 118.700 0.073 0.000 2.951 8 N HA -0.149 4.591 4.740 -0.000 0.000 0.213 8 N C -0.164 175.348 175.510 0.002 0.000 0.877 8 N CA 1.355 54.424 53.050 0.031 0.000 1.042 8 N CB -1.632 36.862 38.487 0.011 0.000 1.005 8 N HN 0.914 nan 8.380 nan 0.000 0.604 9 L N 2.401 123.630 121.223 0.009 0.000 2.678 9 L HA 0.224 4.564 4.340 -0.000 0.000 0.276 9 L C 0.679 177.561 176.870 0.020 0.000 1.142 9 L CA -0.004 54.812 54.840 -0.040 0.000 0.961 9 L CB -0.076 42.031 42.059 0.081 0.000 1.291 9 L HN 0.111 nan 8.230 nan 0.000 0.476 10 N N 4.961 123.654 118.700 -0.012 0.000 2.602 10 N HA 0.152 4.892 4.740 -0.000 0.000 0.238 10 N C -0.843 174.724 175.510 0.094 0.000 1.084 10 N CA -0.491 52.587 53.050 0.046 0.000 0.952 10 N CB 1.110 39.616 38.487 0.031 0.000 1.244 10 N HN 0.563 nan 8.380 nan 0.000 0.512 11 L N 2.051 123.373 121.223 0.165 0.000 2.313 11 L HA 0.254 4.594 4.340 -0.000 0.000 0.282 11 L C 0.551 177.656 176.870 0.391 0.000 1.092 11 L CA 0.043 55.047 54.840 0.273 0.000 0.831 11 L CB 0.489 42.732 42.059 0.307 0.000 1.159 11 L HN 0.429 nan 8.230 nan 0.000 0.442 12 K N 4.960 125.529 120.400 0.283 0.000 2.118 12 K HA 0.446 4.766 4.320 -0.000 0.000 0.254 12 K C -2.343 174.222 176.600 -0.059 0.000 0.961 12 K CA -1.809 54.593 56.287 0.190 0.000 0.876 12 K CB 0.786 33.332 32.500 0.077 0.000 1.077 12 K HN 0.312 nan 8.250 nan 0.000 0.440 13 P HA -0.150 nan 4.420 nan 0.000 0.261 13 P C 0.581 177.635 177.300 -0.411 0.000 1.165 13 P CA 1.437 63.996 63.100 -0.901 0.000 0.759 13 P CB 0.395 31.743 31.700 -0.587 0.000 0.772 14 G N 1.900 110.481 108.800 -0.366 0.000 2.284 14 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.230 14 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.230 14 G C 0.100 174.958 174.900 -0.069 0.000 1.021 14 G CA -0.342 44.662 45.100 -0.159 0.000 0.619 14 G HN 0.549 nan 8.290 nan 0.000 0.510 15 E N 0.007 120.188 120.200 -0.031 0.000 2.390 15 E HA 0.439 4.789 4.350 -0.000 0.000 0.261 15 E C -0.191 176.460 176.600 0.085 0.000 1.076 15 E CA 0.165 56.600 56.400 0.058 0.000 0.905 15 E CB 1.653 31.428 29.700 0.124 0.000 0.984 15 E HN 0.355 nan 8.360 nan 0.000 0.427 16 C N 3.624 122.967 119.300 0.072 0.000 2.345 16 C HA 0.512 4.972 4.460 -0.000 0.000 0.323 16 C C -0.830 174.169 174.990 0.015 0.000 1.276 16 C CA -0.697 58.345 59.018 0.040 0.000 1.543 16 C CB -0.412 27.332 27.740 0.006 0.000 2.211 16 C HN 0.641 nan 8.230 nan 0.000 0.493 17 L N 6.351 127.559 121.223 -0.026 0.000 2.280 17 L HA 0.548 4.888 4.340 -0.000 0.000 0.287 17 L C -0.173 176.593 176.870 -0.174 0.000 1.023 17 L CA 0.209 54.959 54.840 -0.151 0.000 0.819 17 L CB 0.481 42.465 42.059 -0.126 0.000 1.212 17 L HN 0.750 nan 8.230 nan 0.000 0.420 18 K N 4.787 125.059 120.400 -0.214 0.000 2.235 18 K HA 0.631 4.951 4.320 -0.000 0.000 0.266 18 K C -1.710 174.795 176.600 -0.159 0.000 0.980 18 K CA -0.661 55.536 56.287 -0.151 0.000 0.849 18 K CB 1.511 33.947 32.500 -0.106 0.000 1.098 18 K HN 0.547 nan 8.250 nan 0.000 0.445 19 V N 4.881 124.740 119.914 -0.092 0.000 2.495 19 V HA 0.480 4.600 4.120 -0.000 0.000 0.298 19 V C -0.410 175.724 176.094 0.066 0.000 1.031 19 V CA -0.884 61.402 62.300 -0.024 0.000 0.871 19 V CB 1.578 33.415 31.823 0.023 0.000 0.988 19 V HN 0.786 nan 8.190 nan 0.000 0.432 20 R N 2.477 123.014 120.500 0.062 0.000 2.621 20 R HA 0.802 5.142 4.340 -0.000 0.000 0.292 20 R C -0.315 175.980 176.300 -0.009 0.000 0.969 20 R CA -0.138 56.007 56.100 0.076 0.000 0.887 20 R CB 2.179 32.482 30.300 0.004 0.000 1.180 20 R HN 0.958 nan 8.270 nan 0.000 0.450 21 G N 1.850 110.635 108.800 -0.025 0.000 2.550 21 G HA2 0.251 4.211 3.960 -0.000 0.000 0.293 21 G HA3 0.251 4.211 3.960 -0.000 0.000 0.293 21 G C -1.808 172.901 174.900 -0.317 0.000 1.402 21 G CA -0.834 43.937 45.100 -0.549 0.000 0.784 21 G HN 0.609 nan 8.290 nan 0.000 0.482 22 E N 0.346 120.282 120.200 -0.440 0.000 2.187 22 E HA 0.578 4.928 4.350 -0.000 0.000 0.268 22 E C -0.739 175.774 176.600 -0.146 0.000 0.896 22 E CA -0.962 55.329 56.400 -0.181 0.000 0.766 22 E CB 2.104 31.720 29.700 -0.140 0.000 1.142 22 E HN 0.185 nan 8.360 nan 0.000 0.408 23 L N 2.306 123.517 121.223 -0.019 0.000 2.380 23 L HA 0.295 4.635 4.340 -0.000 0.000 0.273 23 L C 0.826 177.656 176.870 -0.068 0.000 1.138 23 L CA -0.037 54.790 54.840 -0.023 0.000 0.832 23 L CB 0.496 42.557 42.059 0.003 0.000 1.124 23 L HN 0.842 nan 8.230 nan 0.000 0.454 24 A N 5.994 128.768 122.820 -0.076 0.000 2.507 24 A HA 0.258 4.578 4.320 -0.000 0.000 0.235 24 A C -1.314 176.208 177.584 -0.104 0.000 1.070 24 A CA -0.695 51.295 52.037 -0.078 0.000 0.768 24 A CB -0.387 18.578 19.000 -0.059 0.000 1.011 24 A HN 0.681 nan 8.150 nan 0.000 0.502 25 P HA -0.097 nan 4.420 nan 0.000 0.221 25 P C 0.147 177.392 177.300 -0.092 0.000 1.145 25 P CA 1.670 64.728 63.100 -0.071 0.000 0.795 25 P CB 0.112 31.784 31.700 -0.046 0.000 0.775 26 D N -1.979 118.359 120.400 -0.104 0.000 2.788 26 D HA 0.210 4.850 4.640 -0.000 0.000 0.289 26 D C -0.134 176.071 176.300 -0.158 0.000 1.340 26 D CA -0.721 53.215 54.000 -0.107 0.000 0.831 26 D CB -0.355 40.409 40.800 -0.060 0.000 1.103 26 D HN -0.079 nan 8.370 nan 0.000 0.476 27 A N 0.961 123.607 122.820 -0.289 0.000 2.563 27 A HA -0.026 4.294 4.320 -0.000 0.000 0.256 27 A C 1.076 178.475 177.584 -0.308 0.000 1.056 27 A CA 0.266 52.065 52.037 -0.396 0.000 0.775 27 A CB 0.388 18.888 19.000 -0.833 0.000 0.973 27 A HN 0.095 nan 8.150 nan 0.000 0.516 28 K N 0.859 121.254 120.400 -0.007 0.000 2.244 28 K HA 0.157 4.477 4.320 -0.000 0.000 0.200 28 K C 0.424 177.219 176.600 0.325 0.000 1.052 28 K CA 1.248 57.610 56.287 0.125 0.000 0.980 28 K CB 0.325 32.857 32.500 0.053 0.000 0.838 28 K HN 1.093 nan 8.250 nan 0.000 0.481 29 S N -1.001 114.907 115.700 0.347 0.000 2.680 29 S HA 0.489 4.959 4.470 -0.000 0.000 0.284 29 S C -1.401 173.389 174.600 0.317 0.000 1.055 29 S CA -1.262 57.139 58.200 0.335 0.000 0.849 29 S CB -0.098 63.172 63.200 0.116 0.000 1.068 29 S HN 0.139 nan 8.310 nan 0.000 0.453 30 F N 0.033 120.021 119.950 0.063 0.000 2.629 30 F HA 0.967 5.494 4.527 -0.000 0.000 0.316 30 F C -1.530 174.221 175.800 -0.082 0.000 1.081 30 F CA -1.184 56.826 58.000 0.018 0.000 0.954 30 F CB 1.137 40.156 39.000 0.031 0.000 1.337 30 F HN 0.557 nan 8.300 nan 0.000 0.474 31 V N 1.949 121.937 119.914 0.123 0.000 2.962 31 V HA 0.671 4.791 4.120 -0.000 0.000 0.313 31 V C -1.517 174.651 176.094 0.123 0.000 1.099 31 V CA -0.736 61.547 62.300 -0.028 0.000 0.971 31 V CB 2.013 33.862 31.823 0.043 0.000 1.028 31 V HN 0.775 nan 8.190 nan 0.000 0.430 32 L N 3.610 124.869 121.223 0.060 0.000 2.482 32 L HA 0.605 4.945 4.340 -0.000 0.000 0.269 32 L C -0.775 176.147 176.870 0.087 0.000 0.967 32 L CA -0.184 54.718 54.840 0.103 0.000 0.851 32 L CB 1.911 44.036 42.059 0.110 0.000 1.242 32 L HN 0.614 nan 8.230 nan 0.000 0.404 33 N N 5.344 124.106 118.700 0.104 0.000 2.342 33 N HA 0.696 5.436 4.740 -0.000 0.000 0.293 33 N C -1.273 174.293 175.510 0.094 0.000 1.026 33 N CA -0.332 52.819 53.050 0.167 0.000 0.857 33 N CB 2.546 41.206 38.487 0.290 0.000 1.256 33 N HN 0.430 nan 8.380 nan 0.000 0.484 34 L N 0.804 122.097 121.223 0.117 0.000 2.386 34 L HA 0.851 5.191 4.340 -0.000 0.000 0.271 34 L C 0.774 177.718 176.870 0.124 0.000 0.993 34 L CA -0.635 54.252 54.840 0.079 0.000 0.819 34 L CB 2.129 44.184 42.059 -0.007 0.000 1.294 34 L HN 0.704 nan 8.230 nan 0.000 0.414 35 G N 1.405 110.295 108.800 0.149 0.000 2.512 35 G HA2 0.102 4.062 3.960 -0.000 0.000 0.181 35 G HA3 0.102 4.062 3.960 -0.000 0.000 0.181 35 G C -0.389 174.572 174.900 0.102 0.000 1.173 35 G CA -0.340 44.818 45.100 0.097 0.000 0.988 35 G HN 0.314 nan 8.290 nan 0.000 0.485 36 K N 0.374 120.794 120.400 0.034 0.000 2.244 36 K HA 0.272 4.592 4.320 -0.000 0.000 0.200 36 K C 0.169 176.718 176.600 -0.085 0.000 1.052 36 K CA 1.773 58.062 56.287 0.002 0.000 0.980 36 K CB 0.219 32.702 32.500 -0.027 0.000 0.838 36 K HN 0.765 nan 8.250 nan 0.000 0.481 37 D N -2.723 117.511 120.400 -0.276 0.000 2.665 37 D HA 0.011 4.651 4.640 -0.000 0.000 0.287 37 D C 0.498 176.288 176.300 -0.849 0.000 1.266 37 D CA -0.192 53.408 54.000 -0.667 0.000 0.830 37 D CB 0.348 40.936 40.800 -0.354 0.000 1.356 37 D HN -0.156 nan 8.370 nan 0.000 0.437 38 S N -0.448 114.681 115.700 -0.952 0.000 2.440 38 S HA -0.215 4.255 4.470 -0.000 0.000 0.240 38 S C 0.806 175.259 174.600 -0.246 0.000 1.014 38 S CA 1.046 58.966 58.200 -0.468 0.000 0.980 38 S CB -0.633 62.432 63.200 -0.225 0.000 0.775 38 S HN 0.520 nan 8.310 nan 0.000 0.499 39 N N 1.690 120.239 118.700 -0.253 0.000 2.236 39 N HA 0.158 4.898 4.740 -0.000 0.000 0.196 39 N C -0.594 174.798 175.510 -0.197 0.000 1.114 39 N CA 0.084 53.001 53.050 -0.221 0.000 0.859 39 N CB 0.124 38.500 38.487 -0.185 0.000 0.982 39 N HN 0.445 nan 8.380 nan 0.000 0.493 40 N N 1.147 119.749 118.700 -0.164 0.000 2.762 40 N HA 0.261 5.001 4.740 -0.000 0.000 0.252 40 N C -1.068 174.418 175.510 -0.041 0.000 1.269 40 N CA -0.115 52.875 53.050 -0.100 0.000 0.799 40 N CB 1.557 39.994 38.487 -0.084 0.000 1.173 40 N HN 0.010 nan 8.380 nan 0.000 0.516 41 L N 1.081 122.298 121.223 -0.011 0.000 2.282 41 L HA 0.388 4.728 4.340 -0.000 0.000 0.288 41 L C 1.828 178.763 176.870 0.109 0.000 1.033 41 L CA -0.866 54.020 54.840 0.077 0.000 0.807 41 L CB 1.332 43.466 42.059 0.126 0.000 1.209 41 L HN 0.480 nan 8.230 nan 0.000 0.423 42 C N 1.684 121.045 119.300 0.103 0.000 2.514 42 C HA 0.395 4.855 4.460 -0.000 0.000 0.271 42 C C 0.318 175.437 174.990 0.216 0.000 1.399 42 C CA -0.250 58.855 59.018 0.145 0.000 1.765 42 C CB -0.637 27.140 27.740 0.061 0.000 1.893 42 C HN 0.667 nan 8.230 nan 0.000 0.531 43 L N 0.409 121.708 121.223 0.127 0.000 2.505 43 L HA 0.559 4.899 4.340 -0.000 0.000 0.266 43 L C -1.334 175.598 176.870 0.103 0.000 0.954 43 L CA -0.529 54.322 54.840 0.019 0.000 0.852 43 L CB 1.380 43.426 42.059 -0.023 0.000 1.282 43 L HN 0.381 nan 8.230 nan 0.000 0.403 44 H N 4.649 123.691 119.070 -0.047 0.000 2.786 44 H HA 0.409 4.965 4.556 -0.000 0.000 0.284 44 H C -1.842 173.473 175.328 -0.022 0.000 1.104 44 H CA -0.476 55.608 56.048 0.061 0.000 1.339 44 H CB 0.709 30.593 29.762 0.204 0.000 1.427 44 H HN 0.518 nan 8.280 nan 0.000 0.497 45 F N 5.483 125.186 119.950 -0.412 0.000 2.377 45 F HA 0.267 4.793 4.527 -0.000 0.000 0.360 45 F C -0.238 175.209 175.800 -0.588 0.000 1.147 45 F CA -0.306 57.452 58.000 -0.403 0.000 1.170 45 F CB 0.091 38.935 39.000 -0.260 0.000 1.339 45 F HN 0.652 nan 8.300 nan 0.000 0.552 46 N N 8.038 126.181 118.700 -0.928 0.000 2.898 46 N HA 0.287 5.027 4.740 -0.000 0.000 0.245 46 N C -2.904 172.130 175.510 -0.794 0.000 1.185 46 N CA -1.937 50.614 53.050 -0.831 0.000 0.879 46 N CB 0.923 39.058 38.487 -0.587 0.000 1.157 46 N HN 0.190 nan 8.380 nan 0.000 0.503 47 P HA 0.163 nan 4.420 nan 0.000 0.281 47 P C -1.097 175.948 177.300 -0.424 0.000 1.252 47 P CA -0.127 62.525 63.100 -0.748 0.000 0.778 47 P CB 0.985 32.060 31.700 -1.041 0.000 0.895 48 R N 3.002 123.408 120.500 -0.157 0.000 2.275 48 R HA 0.324 4.664 4.340 -0.000 0.000 0.326 48 R C 0.725 176.989 176.300 -0.059 0.000 0.973 48 R CA -0.483 55.583 56.100 -0.057 0.000 0.854 48 R CB 0.366 30.628 30.300 -0.063 0.000 1.156 48 R HN 0.358 nan 8.270 nan 0.000 0.487 49 F N 1.147 121.173 119.950 0.127 0.000 2.134 49 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 49 F C 1.031 176.783 175.800 -0.080 0.000 1.097 49 F CA 1.045 59.086 58.000 0.069 0.000 1.264 49 F CB 0.188 39.311 39.000 0.205 0.000 1.001 49 F HN 0.476 nan 8.300 nan 0.000 0.479 50 N N -0.377 118.420 118.700 0.162 0.000 3.261 50 N HA 0.466 5.206 4.740 -0.000 0.000 0.227 50 N C -1.837 173.682 175.510 0.015 0.000 1.338 50 N CA -0.004 53.074 53.050 0.046 0.000 0.833 50 N CB 0.382 38.899 38.487 0.050 0.000 1.606 50 N HN 0.077 nan 8.380 nan 0.000 0.649 51 A N 2.123 124.929 122.820 -0.024 0.000 2.594 51 A HA 0.469 4.789 4.320 -0.000 0.000 0.296 51 A C -0.079 177.473 177.584 -0.053 0.000 1.056 51 A CA -0.350 51.625 52.037 -0.103 0.000 0.693 51 A CB 0.726 19.644 19.000 -0.136 0.000 1.278 51 A HN 0.782 nan 8.150 nan 0.000 0.408 52 H N 0.228 119.279 119.070 -0.031 0.000 3.047 52 H HA -0.231 4.325 4.556 -0.000 0.000 0.263 52 H C 1.425 176.724 175.328 -0.049 0.000 1.168 52 H CA 2.466 58.487 56.048 -0.044 0.000 1.152 52 H CB -1.301 28.422 29.762 -0.065 0.000 1.278 52 H HN 2.605 nan 8.280 nan 0.000 0.339 53 G N -0.141 108.678 108.800 0.033 0.000 2.157 53 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.239 53 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.239 53 G C -0.312 174.577 174.900 -0.017 0.000 0.982 53 G CA 0.306 45.408 45.100 0.004 0.000 0.650 53 G HN 0.503 nan 8.290 nan 0.000 0.527 54 D N 0.499 120.886 120.400 -0.021 0.000 2.362 54 D HA 0.691 5.331 4.640 -0.000 0.000 0.247 54 D C 0.101 176.346 176.300 -0.092 0.000 1.050 54 D CA 0.518 54.481 54.000 -0.062 0.000 0.839 54 D CB 1.879 42.639 40.800 -0.067 0.000 1.283 54 D HN 0.678 nan 8.370 nan 0.000 0.477 55 A N 2.096 124.832 122.820 -0.140 0.000 2.386 55 A HA 0.442 4.762 4.320 -0.000 0.000 0.311 55 A C 0.252 177.608 177.584 -0.380 0.000 1.068 55 A CA -0.699 51.222 52.037 -0.194 0.000 0.743 55 A CB 0.706 19.628 19.000 -0.131 0.000 1.258 55 A HN 0.600 nan 8.150 nan 0.000 0.429 56 N N 0.471 118.754 118.700 -0.696 0.000 2.707 56 N HA -0.161 4.579 4.740 -0.000 0.000 0.253 56 N C -0.181 174.696 175.510 -1.056 0.000 0.998 56 N CA 1.765 53.889 53.050 -1.545 0.000 0.751 56 N CB -0.768 37.177 38.487 -0.904 0.000 0.920 56 N HN 0.968 nan 8.380 nan 0.000 0.539 57 T N -0.610 113.571 114.554 -0.623 0.000 2.916 57 T HA 0.617 4.967 4.350 -0.000 0.000 0.298 57 T C -0.255 174.406 174.700 -0.065 0.000 1.031 57 T CA -0.708 61.272 62.100 -0.200 0.000 0.993 57 T CB 1.341 70.099 68.868 -0.184 0.000 1.045 57 T HN 0.152 nan 8.240 nan 0.000 0.454 58 I N 4.448 124.993 120.570 -0.042 0.000 2.342 58 I HA 0.442 4.612 4.170 -0.000 0.000 0.291 58 I C -0.338 175.624 176.117 -0.260 0.000 1.010 58 I CA -0.893 60.281 61.300 -0.211 0.000 1.308 58 I CB 1.658 39.525 38.000 -0.222 0.000 1.400 58 I HN 0.338 nan 8.210 nan 0.000 0.488 59 V N 6.255 125.982 119.914 -0.312 0.000 2.384 59 V HA 0.324 4.444 4.120 -0.000 0.000 0.287 59 V C -0.127 175.822 176.094 -0.242 0.000 1.020 59 V CA -0.440 61.722 62.300 -0.229 0.000 0.850 59 V CB 1.471 33.177 31.823 -0.195 0.000 0.987 59 V HN 0.824 nan 8.190 nan 0.000 0.436 60 C N 4.614 123.835 119.300 -0.131 0.000 2.470 60 C HA 0.824 5.284 4.460 -0.000 0.000 0.341 60 C C 0.244 175.213 174.990 -0.035 0.000 1.190 60 C CA -0.388 58.527 59.018 -0.171 0.000 1.904 60 C CB 1.599 29.219 27.740 -0.200 0.000 2.354 60 C HN 0.970 nan 8.230 nan 0.000 0.509 61 N N -0.458 118.171 118.700 -0.118 0.000 3.355 61 N HA 0.442 5.182 4.740 -0.000 0.000 0.238 61 N C -1.501 174.213 175.510 0.340 0.000 1.466 61 N CA -0.138 53.070 53.050 0.264 0.000 0.882 61 N CB 1.896 40.516 38.487 0.222 0.000 1.406 61 N HN 0.838 nan 8.380 nan 0.000 0.500 62 S N -0.320 115.676 115.700 0.494 0.000 2.599 62 S HA 0.710 5.180 4.470 -0.000 0.000 0.287 62 S C -1.007 173.761 174.600 0.280 0.000 1.105 62 S CA -0.784 57.648 58.200 0.386 0.000 0.899 62 S CB 2.643 66.081 63.200 0.396 0.000 1.100 62 S HN 0.603 nan 8.310 nan 0.000 0.482 63 K N 0.722 121.175 120.400 0.089 0.000 2.397 63 K HA 0.387 4.707 4.320 -0.000 0.000 0.253 63 K C -2.042 174.493 176.600 -0.107 0.000 0.932 63 K CA -0.410 55.791 56.287 -0.144 0.000 0.795 63 K CB 1.572 33.766 32.500 -0.509 0.000 1.159 63 K HN 0.714 nan 8.250 nan 0.000 0.424 64 D N 3.756 124.091 120.400 -0.109 0.000 2.425 64 D HA 0.121 4.760 4.640 -0.000 0.000 0.240 64 D C -0.698 175.536 176.300 -0.110 0.000 1.080 64 D CA 0.141 54.095 54.000 -0.077 0.000 0.836 64 D CB 1.136 41.918 40.800 -0.030 0.000 1.125 64 D HN 0.806 nan 8.370 nan 0.000 0.525 65 D N 3.222 123.555 120.400 -0.111 0.000 2.701 65 D HA -0.219 4.421 4.640 -0.000 0.000 0.235 65 D C 1.044 177.254 176.300 -0.149 0.000 1.155 65 D CA 2.078 56.010 54.000 -0.113 0.000 0.649 65 D CB -1.028 39.725 40.800 -0.077 0.000 1.050 65 D HN 0.866 nan 8.370 nan 0.000 0.425 66 G N -1.400 107.267 108.800 -0.222 0.000 2.241 66 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 66 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 66 G C 0.394 175.070 174.900 -0.374 0.000 0.998 66 G CA 0.934 45.859 45.100 -0.290 0.000 0.621 66 G HN 1.384 nan 8.290 nan 0.000 0.519 67 T N -1.096 113.291 114.554 -0.278 0.000 2.795 67 T HA 0.553 4.903 4.350 -0.000 0.000 0.282 67 T C 0.353 174.929 174.700 -0.206 0.000 0.980 67 T CA -0.475 61.492 62.100 -0.223 0.000 1.012 67 T CB 1.014 69.834 68.868 -0.080 0.000 0.936 67 T HN 0.374 nan 8.240 nan 0.000 0.457 68 W N 2.239 123.519 121.300 -0.034 0.000 2.112 68 W HA 0.495 5.155 4.660 0.000 0.000 0.349 68 W C 1.221 177.739 176.519 -0.001 0.000 1.289 68 W CA -0.124 57.202 57.345 -0.032 0.000 1.256 68 W CB 0.454 29.878 29.460 -0.060 0.000 1.148 68 W HN 1.103 nan 8.180 nan 0.000 0.590 69 G N 0.100 109.100 108.800 0.334 0.000 2.736 69 G HA2 0.433 4.393 3.960 -0.000 0.000 0.229 69 G HA3 0.433 4.393 3.960 -0.000 0.000 0.229 69 G C -0.887 174.123 174.900 0.182 0.000 1.380 69 G CA -0.766 44.461 45.100 0.211 0.000 1.040 69 G HN 0.282 nan 8.290 nan 0.000 0.568 70 T N 1.205 115.842 114.554 0.138 0.000 2.884 70 T HA 0.277 4.627 4.350 -0.000 0.000 0.298 70 T C 0.047 174.825 174.700 0.130 0.000 0.998 70 T CA 0.176 62.335 62.100 0.098 0.000 1.124 70 T CB 1.010 69.914 68.868 0.060 0.000 0.931 70 T HN 0.365 nan 8.240 nan 0.000 0.531 71 E N 2.137 122.382 120.200 0.075 0.000 2.338 71 E HA 0.169 4.519 4.350 -0.000 0.000 0.272 71 E C -0.062 176.589 176.600 0.085 0.000 1.029 71 E CA -0.246 56.196 56.400 0.069 0.000 0.872 71 E CB 0.826 30.512 29.700 -0.024 0.000 1.015 71 E HN 0.474 nan 8.360 nan 0.000 0.417 72 Q N 3.694 123.580 119.800 0.143 0.000 2.325 72 Q HA 0.270 4.610 4.340 -0.000 0.000 0.270 72 Q C -1.124 174.893 176.000 0.029 0.000 1.020 72 Q CA -0.726 55.149 55.803 0.121 0.000 0.785 72 Q CB 0.960 29.858 28.738 0.266 0.000 1.259 72 Q HN 0.408 nan 8.270 nan 0.000 0.452 73 R N 2.665 123.141 120.500 -0.041 0.000 2.460 73 R HA 0.439 4.779 4.340 -0.000 0.000 0.303 73 R C -0.797 175.404 176.300 -0.166 0.000 0.968 73 R CA -0.874 55.161 56.100 -0.109 0.000 0.889 73 R CB 1.502 31.744 30.300 -0.097 0.000 1.123 73 R HN 0.540 nan 8.270 nan 0.000 0.455 74 E N 1.177 121.228 120.200 -0.248 0.000 2.171 74 E HA 0.100 4.450 4.350 -0.000 0.000 0.271 74 E C 0.334 176.825 176.600 -0.182 0.000 0.916 74 E CA -0.417 55.793 56.400 -0.317 0.000 0.774 74 E CB 2.320 31.608 29.700 -0.686 0.000 1.128 74 E HN 0.520 nan 8.360 nan 0.000 0.403 75 T N 1.350 115.821 114.554 -0.139 0.000 2.904 75 T HA 0.010 4.360 4.350 -0.000 0.000 0.267 75 T C 0.789 175.483 174.700 -0.010 0.000 1.059 75 T CA 0.899 62.954 62.100 -0.076 0.000 1.137 75 T CB 0.069 68.894 68.868 -0.072 0.000 0.879 75 T HN 0.539 nan 8.240 nan 0.000 0.467 76 A N 0.784 123.591 122.820 -0.022 0.000 2.546 76 A HA 0.423 4.743 4.320 -0.000 0.000 0.243 76 A C -0.394 177.310 177.584 0.200 0.000 1.063 76 A CA 0.155 52.246 52.037 0.090 0.000 0.757 76 A CB -0.491 18.556 19.000 0.079 0.000 0.991 76 A HN 0.599 nan 8.150 nan 0.000 0.503 77 F N 4.983 124.927 119.950 -0.011 0.000 2.946 77 F HA 0.359 4.886 4.527 -0.000 0.000 0.375 77 F C -2.183 173.509 175.800 -0.178 0.000 1.320 77 F CA -1.320 56.636 58.000 -0.072 0.000 1.181 77 F CB 1.942 40.912 39.000 -0.050 0.000 2.051 77 F HN 0.469 nan 8.300 nan 0.000 0.622 78 P HA 0.211 nan 4.420 nan 0.000 0.220 78 P C -1.055 175.756 177.300 -0.815 0.000 1.778 78 P CA 0.382 63.153 63.100 -0.549 0.000 0.912 78 P CB -0.554 30.834 31.700 -0.520 0.000 1.861 79 F N -0.106 119.693 119.950 -0.251 0.000 2.563 79 F HA 0.495 5.022 4.527 -0.000 0.000 0.316 79 F C 0.533 176.513 175.800 0.299 0.000 1.076 79 F CA -0.887 57.048 58.000 -0.107 0.000 0.921 79 F CB 2.507 41.216 39.000 -0.484 0.000 1.209 79 F HN -0.143 nan 8.300 nan 0.000 0.462 80 Q N 2.232 122.379 119.800 0.577 0.000 2.331 80 Q HA 0.398 4.738 4.340 -0.000 0.000 0.272 80 Q C -2.753 173.413 176.000 0.276 0.000 1.062 80 Q CA -2.267 53.800 55.803 0.441 0.000 0.806 80 Q CB 2.876 31.759 28.738 0.242 0.000 1.312 80 Q HN 0.212 nan 8.270 nan 0.000 0.431 81 P HA 0.006 nan 4.420 nan 0.000 0.270 81 P C 0.290 177.569 177.300 -0.034 0.000 1.223 81 P CA 0.562 63.581 63.100 -0.137 0.000 0.785 81 P CB 0.415 32.000 31.700 -0.192 0.000 0.923 82 G N 0.521 109.286 108.800 -0.059 0.000 2.356 82 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.296 82 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.296 82 G C 0.138 175.039 174.900 0.001 0.000 1.022 82 G CA 0.569 45.651 45.100 -0.030 0.000 0.961 82 G HN 0.818 nan 8.290 nan 0.000 0.510 83 S N -1.531 114.183 115.700 0.024 0.000 2.697 83 S HA 0.836 5.306 4.470 -0.000 0.000 0.289 83 S C -0.401 174.227 174.600 0.048 0.000 1.149 83 S CA -1.196 57.031 58.200 0.044 0.000 0.850 83 S CB 2.387 65.636 63.200 0.082 0.000 1.151 83 S HN 0.565 nan 8.310 nan 0.000 0.491 84 I N 1.912 122.511 120.570 0.048 0.000 2.441 84 I HA 0.572 4.742 4.170 -0.000 0.000 0.295 84 I C 0.146 176.321 176.117 0.096 0.000 0.994 84 I CA -0.297 61.032 61.300 0.048 0.000 1.144 84 I CB 2.080 40.085 38.000 0.008 0.000 1.314 84 I HN 1.053 nan 8.210 nan 0.000 0.445 85 T N 1.977 116.620 114.554 0.148 0.000 2.696 85 T HA 0.699 5.049 4.350 -0.000 0.000 0.291 85 T C -1.043 173.768 174.700 0.184 0.000 1.095 85 T CA -0.846 61.363 62.100 0.183 0.000 1.026 85 T CB 2.463 71.521 68.868 0.317 0.000 1.390 85 T HN 0.717 nan 8.240 nan 0.000 0.513 86 E N -0.442 119.856 120.200 0.163 0.000 2.392 86 E HA 0.677 5.027 4.350 -0.000 0.000 0.279 86 E C -1.634 175.018 176.600 0.087 0.000 0.964 86 E CA -1.096 55.375 56.400 0.118 0.000 0.777 86 E CB 2.120 31.854 29.700 0.056 0.000 1.249 86 E HN 0.505 nan 8.360 nan 0.000 0.449 90 T N 5.022 119.590 114.554 0.023 0.000 2.907 90 T HA 0.871 5.221 4.350 -0.000 0.000 0.290 90 T C -0.968 173.864 174.700 0.219 0.000 1.066 90 T CA -0.683 61.475 62.100 0.098 0.000 1.012 90 T CB 2.372 71.257 68.868 0.027 0.000 1.184 90 T HN 0.510 nan 8.240 nan 0.000 0.522 91 F N -0.220 119.734 119.950 0.007 0.000 2.713 91 F HA 0.727 5.254 4.527 -0.000 0.000 0.311 91 F C -2.116 173.700 175.800 0.027 0.000 1.141 91 F CA -0.953 57.062 58.000 0.025 0.000 0.939 91 F CB 1.639 40.664 39.000 0.041 0.000 1.325 91 F HN 0.684 nan 8.300 nan 0.000 0.453 92 D N 1.152 121.471 120.400 -0.136 0.000 2.671 92 D HA 0.141 4.781 4.640 -0.000 0.000 0.273 92 D C -0.240 176.093 176.300 0.055 0.000 1.264 92 D CA -0.539 53.321 54.000 -0.234 0.000 0.788 92 D CB 1.434 42.146 40.800 -0.146 0.000 1.324 92 D HN 0.584 nan 8.370 nan 0.000 0.424 93 Q N 0.452 120.270 119.800 0.029 0.000 2.118 93 Q HA -0.180 4.160 4.340 -0.000 0.000 0.211 93 Q C 2.112 178.164 176.000 0.086 0.000 0.998 93 Q CA 3.224 59.078 55.803 0.084 0.000 0.872 93 Q CB -0.796 27.966 28.738 0.041 0.000 0.925 93 Q HN 0.626 nan 8.270 nan 0.000 0.414 94 A N 0.758 123.611 122.820 0.056 0.000 1.836 94 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 94 A C 0.448 178.075 177.584 0.072 0.000 1.214 94 A CA 1.905 53.971 52.037 0.049 0.000 0.636 94 A CB -0.554 18.465 19.000 0.032 0.000 0.847 94 A HN 0.545 nan 8.150 nan 0.000 0.451 95 D N -4.133 116.327 120.400 0.099 0.000 2.692 95 D HA 0.545 5.185 4.640 -0.000 0.000 0.303 95 D C -1.221 175.192 176.300 0.188 0.000 1.278 95 D CA -0.828 53.252 54.000 0.134 0.000 0.852 95 D CB 0.198 41.053 40.800 0.092 0.000 1.375 95 D HN 0.140 nan 8.370 nan 0.000 0.453 96 L N -0.170 121.190 121.223 0.229 0.000 2.360 96 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 96 L C 0.201 177.139 176.870 0.114 0.000 1.057 96 L CA -0.135 54.833 54.840 0.212 0.000 0.803 96 L CB 1.556 43.742 42.059 0.211 0.000 1.207 96 L HN 0.449 nan 8.230 nan 0.000 0.445 97 T N 2.523 117.097 114.554 0.034 0.000 2.864 97 T HA 0.570 4.920 4.350 -0.000 0.000 0.310 97 T C -0.283 174.300 174.700 -0.195 0.000 1.040 97 T CA -0.284 61.774 62.100 -0.070 0.000 0.977 97 T CB 0.339 69.186 68.868 -0.035 0.000 0.976 97 T HN 0.113 nan 8.240 nan 0.000 0.459 98 I N 3.076 123.387 120.570 -0.432 0.000 2.371 98 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 98 I C 0.479 176.327 176.117 -0.448 0.000 1.028 98 I CA -0.179 60.789 61.300 -0.553 0.000 1.345 98 I CB 0.781 38.251 38.000 -0.883 0.000 1.407 98 I HN 0.364 nan 8.210 nan 0.000 0.501 99 K N 7.015 127.259 120.400 -0.260 0.000 2.449 99 K HA 0.526 4.846 4.320 -0.000 0.000 0.257 99 K C -0.941 175.604 176.600 -0.091 0.000 0.989 99 K CA -0.490 55.716 56.287 -0.136 0.000 0.916 99 K CB 0.658 33.100 32.500 -0.097 0.000 1.136 99 K HN 0.532 nan 8.250 nan 0.000 0.439 100 L N 5.864 127.070 121.223 -0.029 0.000 2.452 100 L HA 0.213 4.553 4.340 -0.000 0.000 0.267 100 L C -1.017 175.788 176.870 -0.109 0.000 1.188 100 L CA -1.613 53.206 54.840 -0.036 0.000 0.821 100 L CB 0.595 42.636 42.059 -0.029 0.000 1.102 100 L HN 0.605 nan 8.230 nan 0.000 0.470 101 P HA -0.184 nan 4.420 nan 0.000 0.221 101 P C 0.496 177.707 177.300 -0.147 0.000 1.145 101 P CA 1.177 64.220 63.100 -0.096 0.000 0.795 101 P CB 0.002 31.674 31.700 -0.046 0.000 0.775 102 D N -1.246 119.006 120.400 -0.247 0.000 2.324 102 D HA 0.067 4.707 4.640 -0.000 0.000 0.235 102 D C 1.412 177.541 176.300 -0.285 0.000 1.095 102 D CA 0.588 54.426 54.000 -0.270 0.000 0.871 102 D CB -0.289 40.301 40.800 -0.349 0.000 0.906 102 D HN 0.278 nan 8.370 nan 0.000 0.522 103 G N 0.956 109.620 108.800 -0.225 0.000 3.211 103 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.206 103 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.206 103 G C 0.247 175.093 174.900 -0.089 0.000 1.418 103 G CA 0.028 45.042 45.100 -0.143 0.000 0.958 103 G HN 0.761 nan 8.290 nan 0.000 0.567 104 H N 2.599 121.671 119.070 0.005 0.000 2.615 104 H HA 0.719 5.275 4.556 -0.000 0.000 0.363 104 H C 0.253 175.609 175.328 0.047 0.000 1.148 104 H CA 0.005 56.071 56.048 0.030 0.000 1.401 104 H CB 0.638 30.430 29.762 0.050 0.000 1.461 104 H HN 0.829 nan 8.280 nan 0.000 0.588 105 E N 2.021 122.379 120.200 0.263 0.000 2.312 105 E HA 0.510 4.860 4.350 -0.000 0.000 0.267 105 E C -1.330 175.369 176.600 0.164 0.000 0.894 105 E CA -1.099 55.374 56.400 0.122 0.000 0.773 105 E CB 2.179 31.876 29.700 -0.005 0.000 1.241 105 E HN 0.579 nan 8.360 nan 0.000 0.432 106 F N -1.007 119.005 119.950 0.104 0.000 2.640 106 F HA 0.704 5.231 4.527 -0.000 0.000 0.324 106 F C -0.813 175.056 175.800 0.115 0.000 1.077 106 F CA -1.278 56.775 58.000 0.088 0.000 0.965 106 F CB 1.502 40.554 39.000 0.086 0.000 1.351 106 F HN 0.223 nan 8.300 nan 0.000 0.487 107 K N 0.892 121.499 120.400 0.345 0.000 2.267 107 K HA 0.598 4.918 4.320 -0.000 0.000 0.246 107 K C -2.117 174.736 176.600 0.422 0.000 0.954 107 K CA -0.749 55.689 56.287 0.251 0.000 0.824 107 K CB 2.755 35.343 32.500 0.148 0.000 1.167 107 K HN 0.719 nan 8.250 nan 0.000 0.431 108 F N 3.904 123.966 119.950 0.186 0.000 2.562 108 F HA 0.314 4.841 4.527 -0.000 0.000 0.319 108 F C -2.408 173.472 175.800 0.132 0.000 1.154 108 F CA -2.199 55.916 58.000 0.192 0.000 0.931 108 F CB 1.619 40.762 39.000 0.238 0.000 1.198 108 F HN 0.312 nan 8.300 nan 0.000 0.444 109 P HA -0.044 nan 4.420 nan 0.000 0.265 109 P C -0.650 176.573 177.300 -0.128 0.000 1.193 109 P CA 0.058 63.027 63.100 -0.219 0.000 0.765 109 P CB 0.707 32.246 31.700 -0.268 0.000 0.823 110 N N 3.415 122.138 118.700 0.039 0.000 3.193 110 N HA 0.007 4.747 4.740 -0.000 0.000 0.312 110 N C 1.270 176.819 175.510 0.064 0.000 1.261 110 N CA -0.040 53.077 53.050 0.111 0.000 1.208 110 N CB -0.518 38.064 38.487 0.159 0.000 1.471 110 N HN 0.237 nan 8.380 nan 0.000 0.548 111 R N 0.074 120.592 120.500 0.030 0.000 2.133 111 R HA -0.176 4.164 4.340 -0.000 0.000 0.245 111 R C 1.134 177.462 176.300 0.047 0.000 1.137 111 R CA 1.324 57.438 56.100 0.024 0.000 0.947 111 R CB -0.269 30.047 30.300 0.026 0.000 0.865 111 R HN 0.267 nan 8.270 nan 0.000 0.437 112 L N 0.986 122.251 121.223 0.069 0.000 2.549 112 L HA -0.057 4.283 4.340 -0.000 0.000 0.229 112 L C 0.238 177.138 176.870 0.050 0.000 1.158 112 L CA 1.098 55.969 54.840 0.053 0.000 0.842 112 L CB -1.303 40.787 42.059 0.052 0.000 0.952 112 L HN 0.343 nan 8.230 nan 0.000 0.452 113 N N -0.077 118.661 118.700 0.063 0.000 2.721 113 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 113 N C 0.179 175.738 175.510 0.081 0.000 1.072 113 N CA 0.255 53.348 53.050 0.071 0.000 0.710 113 N CB -0.475 38.042 38.487 0.051 0.000 0.993 113 N HN 0.474 nan 8.380 nan 0.000 0.547 114 M N -1.550 118.101 119.600 0.084 0.000 2.288 114 M HA 0.397 4.877 4.480 -0.000 0.000 0.334 114 M C 0.409 176.810 176.300 0.167 0.000 1.150 114 M CA -0.076 55.274 55.300 0.083 0.000 1.118 114 M CB 1.487 34.107 32.600 0.033 0.000 1.501 114 M HN -0.157 nan 8.290 nan 0.000 0.462 115 E N 1.453 121.761 120.200 0.180 0.000 2.585 115 E HA 0.566 4.916 4.350 -0.000 0.000 0.206 115 E C -1.331 175.484 176.600 0.359 0.000 1.007 115 E CA -0.081 56.498 56.400 0.297 0.000 1.028 115 E CB 0.827 30.628 29.700 0.168 0.000 1.087 115 E HN 0.762 nan 8.360 nan 0.000 0.455 116 A N 0.432 123.399 122.820 0.245 0.000 2.508 116 A HA 0.372 4.692 4.320 -0.000 0.000 0.297 116 A C -1.250 176.330 177.584 -0.007 0.000 1.036 116 A CA -0.747 51.410 52.037 0.199 0.000 0.957 116 A CB 0.104 19.193 19.000 0.147 0.000 1.428 116 A HN 0.095 nan 8.150 nan 0.000 0.393 117 I N 1.824 122.313 120.570 -0.134 0.000 2.496 117 I HA 0.253 4.423 4.170 -0.000 0.000 0.285 117 I C 1.082 177.213 176.117 0.022 0.000 1.080 117 I CA 0.600 61.822 61.300 -0.131 0.000 1.404 117 I CB 0.768 38.650 38.000 -0.196 0.000 1.403 117 I HN 0.785 nan 8.210 nan 0.000 0.539 118 N N 2.908 121.646 118.700 0.062 0.000 2.129 118 N HA 0.092 4.832 4.740 -0.000 0.000 0.222 118 N C -0.946 174.665 175.510 0.168 0.000 1.303 118 N CA -0.267 52.841 53.050 0.097 0.000 0.897 118 N CB 0.826 39.360 38.487 0.079 0.000 1.093 118 N HN 0.526 nan 8.380 nan 0.000 0.501 119 Y N 1.579 121.890 120.300 0.018 0.000 2.485 119 Y HA 0.644 5.194 4.550 0.000 0.000 0.345 119 Y C -1.276 174.649 175.900 0.042 0.000 0.998 119 Y CA -0.901 57.217 58.100 0.030 0.000 1.059 119 Y CB 1.284 39.755 38.460 0.018 0.000 1.234 119 Y HN -0.246 nan 8.280 nan 0.000 0.461 120 M N 4.853 124.064 119.600 -0.649 0.000 2.421 120 M HA 0.811 5.291 4.480 -0.000 0.000 0.287 120 M C -2.232 173.655 176.300 -0.688 0.000 1.183 120 M CA -0.566 54.442 55.300 -0.486 0.000 0.916 120 M CB 2.138 34.638 32.600 -0.168 0.000 1.701 120 M HN 0.879 nan 8.290 nan 0.000 0.470 121 A N 2.807 125.393 122.820 -0.389 0.000 2.488 121 A HA 0.887 5.207 4.320 -0.000 0.000 0.295 121 A C -1.568 176.020 177.584 0.006 0.000 1.045 121 A CA -0.389 51.527 52.037 -0.202 0.000 0.703 121 A CB 1.450 20.361 19.000 -0.148 0.000 1.271 121 A HN 1.075 nan 8.150 nan 0.000 0.400 122 A N 1.601 124.461 122.820 0.066 0.000 2.312 122 A HA 0.856 5.176 4.320 -0.000 0.000 0.328 122 A C -0.624 177.066 177.584 0.178 0.000 1.158 122 A CA -0.283 51.856 52.037 0.170 0.000 0.821 122 A CB 1.084 20.216 19.000 0.220 0.000 1.170 122 A HN 0.868 nan 8.150 nan 0.000 0.490 123 D N -0.944 119.593 120.400 0.229 0.000 2.615 123 D HA 0.611 5.251 4.640 -0.000 0.000 0.267 123 D C 0.250 176.698 176.300 0.247 0.000 1.236 123 D CA 1.072 55.194 54.000 0.203 0.000 0.839 123 D CB 1.763 42.675 40.800 0.187 0.000 1.380 123 D HN 1.630 nan 8.370 nan 0.000 0.433 124 G N 0.909 109.830 108.800 0.202 0.000 2.568 124 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.222 124 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.222 124 G C -0.832 174.196 174.900 0.214 0.000 1.321 124 G CA -0.063 45.167 45.100 0.216 0.000 0.893 124 G HN 0.541 nan 8.290 nan 0.000 0.569 125 D N 0.711 121.255 120.400 0.240 0.000 2.896 125 D HA 0.454 5.094 4.640 -0.000 0.000 0.240 125 D C -0.545 175.862 176.300 0.178 0.000 1.193 125 D CA 0.546 54.640 54.000 0.156 0.000 0.983 125 D CB 0.033 40.887 40.800 0.090 0.000 1.074 125 D HN 0.333 nan 8.370 nan 0.000 0.496 126 F N 1.268 121.191 119.950 -0.044 0.000 2.617 126 F HA 0.254 4.781 4.527 -0.000 0.000 0.325 126 F C -0.848 174.883 175.800 -0.115 0.000 1.179 126 F CA -1.055 56.826 58.000 -0.197 0.000 0.965 126 F CB 1.582 40.374 39.000 -0.347 0.000 1.232 126 F HN -0.299 nan 8.300 nan 0.000 0.461 127 K N 8.124 128.168 120.400 -0.592 0.000 2.316 127 K HA 0.497 4.817 4.320 -0.000 0.000 0.267 127 K C -0.611 175.551 176.600 -0.729 0.000 1.025 127 K CA -0.506 55.491 56.287 -0.483 0.000 0.896 127 K CB 0.744 33.081 32.500 -0.272 0.000 1.124 127 K HN 0.742 nan 8.250 nan 0.000 0.451 128 I N 4.886 125.101 120.570 -0.593 0.000 2.648 128 I HA -0.002 4.168 4.170 -0.000 0.000 0.284 128 I C 0.492 176.443 176.117 -0.276 0.000 1.153 128 I CA 0.279 61.300 61.300 -0.464 0.000 1.426 128 I CB 0.433 38.305 38.000 -0.213 0.000 1.381 128 I HN 0.474 nan 8.210 nan 0.000 0.571 132 A N 4.441 127.070 122.820 -0.318 0.000 2.413 132 A HA 1.016 5.336 4.320 -0.000 0.000 0.307 132 A C -1.433 175.871 177.584 -0.466 0.000 1.087 132 A CA -0.451 51.446 52.037 -0.233 0.000 0.750 132 A CB 1.484 20.432 19.000 -0.088 0.000 1.296 132 A HN 0.751 nan 8.150 nan 0.000 0.423 133 F N 1.451 121.406 119.950 0.008 0.000 2.564 133 F HA 0.331 4.858 4.527 -0.000 0.000 0.368 133 F C 0.618 176.425 175.800 0.012 0.000 1.127 133 F CA -0.292 57.717 58.000 0.014 0.000 1.170 133 F CB 1.176 40.187 39.000 0.017 0.000 1.397 133 F HN 0.741 nan 8.300 nan 0.000 0.493 134 E N 0.000 120.265 120.200 0.109 0.000 2.725 134 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 134 E CA 0.000 56.446 56.400 0.076 0.000 0.976 134 E CB 0.000 29.721 29.700 0.035 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440