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_E 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 3.958 3.960 -0.003 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 1.348 122.591 121.223 0.033 0.000 2.499 4 L HA 0.570 4.908 4.340 -0.003 0.000 0.273 4 L C -0.197 176.675 176.870 0.003 0.000 1.195 4 L CA 0.234 55.084 54.840 0.016 0.000 0.882 4 L CB 0.886 42.946 42.059 0.002 0.000 1.133 4 L HN 0.356 nan 8.230 nan 0.000 0.483 5 V N 5.124 125.037 119.914 -0.000 0.000 2.540 5 V HA 0.832 4.951 4.120 -0.003 0.000 0.302 5 V C -0.068 176.009 176.094 -0.029 0.000 1.035 5 V CA -0.235 62.042 62.300 -0.039 0.000 0.873 5 V CB 1.241 33.088 31.823 0.040 0.000 0.992 5 V HN 1.011 nan 8.190 nan 0.000 0.428 6 A N 3.562 126.327 122.820 -0.092 0.000 2.353 6 A HA 0.898 5.217 4.320 -0.003 0.000 0.299 6 A C -0.125 177.461 177.584 0.003 0.000 1.089 6 A CA -0.378 51.652 52.037 -0.012 0.000 0.736 6 A CB 1.599 20.619 19.000 0.033 0.000 1.195 6 A HN 1.001 nan 8.150 nan 0.000 0.447 7 S N 1.997 117.744 115.700 0.077 0.000 2.689 7 S HA 0.720 5.188 4.470 -0.003 0.000 0.306 7 S C 0.499 175.145 174.600 0.077 0.000 1.104 7 S CA -0.390 57.889 58.200 0.131 0.000 0.973 7 S CB 1.350 64.657 63.200 0.178 0.000 1.121 7 S HN 0.828 nan 8.310 nan 0.000 0.523 8 N N -1.251 117.494 118.700 0.075 0.000 2.951 8 N HA -0.151 4.588 4.740 -0.003 0.000 0.213 8 N C -0.163 175.350 175.510 0.006 0.000 0.877 8 N CA 1.359 54.428 53.050 0.033 0.000 1.042 8 N CB -1.628 36.866 38.487 0.013 0.000 1.005 8 N HN 0.906 nan 8.380 nan 0.000 0.604 9 L N 2.382 123.613 121.223 0.014 0.000 2.678 9 L HA 0.223 4.562 4.340 -0.003 0.000 0.276 9 L C 0.683 177.570 176.870 0.027 0.000 1.142 9 L CA -0.015 54.807 54.840 -0.030 0.000 0.961 9 L CB -0.095 42.019 42.059 0.093 0.000 1.291 9 L HN 0.109 nan 8.230 nan 0.000 0.476 10 N N 4.928 123.625 118.700 -0.005 0.000 2.602 10 N HA 0.140 4.879 4.740 -0.003 0.000 0.238 10 N C -0.815 174.753 175.510 0.097 0.000 1.084 10 N CA -0.480 52.600 53.050 0.049 0.000 0.952 10 N CB 1.048 39.555 38.487 0.033 0.000 1.244 10 N HN 0.563 nan 8.380 nan 0.000 0.512 11 L N 2.020 123.343 121.223 0.166 0.000 2.313 11 L HA 0.243 4.581 4.340 -0.003 0.000 0.282 11 L C 0.558 177.664 176.870 0.393 0.000 1.092 11 L CA 0.081 55.085 54.840 0.273 0.000 0.831 11 L CB 0.452 42.693 42.059 0.302 0.000 1.159 11 L HN 0.422 nan 8.230 nan 0.000 0.442 12 K N 4.995 125.566 120.400 0.284 0.000 2.118 12 K HA 0.442 4.760 4.320 -0.003 0.000 0.254 12 K C -2.339 174.226 176.600 -0.058 0.000 0.961 12 K CA -1.812 54.588 56.287 0.189 0.000 0.876 12 K CB 0.801 33.347 32.500 0.076 0.000 1.077 12 K HN 0.312 nan 8.250 nan 0.000 0.440 13 P HA -0.160 nan 4.420 nan 0.000 0.261 13 P C 0.587 177.642 177.300 -0.408 0.000 1.165 13 P CA 1.472 64.038 63.100 -0.889 0.000 0.759 13 P CB 0.378 31.732 31.700 -0.576 0.000 0.772 14 G N 1.933 110.514 108.800 -0.364 0.000 2.284 14 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.230 14 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.230 14 G C 0.097 174.956 174.900 -0.067 0.000 1.021 14 G CA -0.346 44.659 45.100 -0.158 0.000 0.619 14 G HN 0.550 nan 8.290 nan 0.000 0.510 15 E N 0.049 120.232 120.200 -0.028 0.000 2.390 15 E HA 0.434 4.783 4.350 -0.003 0.000 0.261 15 E C -0.168 176.484 176.600 0.087 0.000 1.076 15 E CA 0.181 56.616 56.400 0.059 0.000 0.905 15 E CB 1.641 31.416 29.700 0.125 0.000 0.984 15 E HN 0.362 nan 8.360 nan 0.000 0.427 16 C N 3.677 123.021 119.300 0.073 0.000 2.345 16 C HA 0.518 4.977 4.460 -0.003 0.000 0.323 16 C C -0.819 174.181 174.990 0.017 0.000 1.276 16 C CA -0.700 58.343 59.018 0.041 0.000 1.543 16 C CB -0.391 27.353 27.740 0.007 0.000 2.211 16 C HN 0.644 nan 8.230 nan 0.000 0.493 17 L N 6.344 127.551 121.223 -0.026 0.000 2.280 17 L HA 0.552 4.890 4.340 -0.003 0.000 0.287 17 L C -0.190 176.576 176.870 -0.174 0.000 1.023 17 L CA 0.204 54.953 54.840 -0.152 0.000 0.819 17 L CB 0.488 42.469 42.059 -0.129 0.000 1.212 17 L HN 0.755 nan 8.230 nan 0.000 0.420 18 K N 4.756 125.027 120.400 -0.214 0.000 2.235 18 K HA 0.641 4.960 4.320 -0.003 0.000 0.266 18 K C -1.717 174.787 176.600 -0.160 0.000 0.980 18 K CA -0.669 55.528 56.287 -0.150 0.000 0.849 18 K CB 1.555 33.992 32.500 -0.105 0.000 1.098 18 K HN 0.543 nan 8.250 nan 0.000 0.445 19 V N 4.847 124.705 119.914 -0.093 0.000 2.540 19 V HA 0.484 4.602 4.120 -0.003 0.000 0.302 19 V C -0.416 175.719 176.094 0.068 0.000 1.035 19 V CA -0.884 61.402 62.300 -0.023 0.000 0.873 19 V CB 1.567 33.404 31.823 0.022 0.000 0.992 19 V HN 0.786 nan 8.190 nan 0.000 0.428 20 R N 2.479 123.019 120.500 0.066 0.000 2.621 20 R HA 0.802 5.141 4.340 -0.003 0.000 0.292 20 R C -0.314 175.982 176.300 -0.007 0.000 0.969 20 R CA -0.132 56.016 56.100 0.079 0.000 0.887 20 R CB 2.201 32.505 30.300 0.006 0.000 1.180 20 R HN 0.958 nan 8.270 nan 0.000 0.450 21 G N 1.826 110.608 108.800 -0.029 0.000 2.550 21 G HA2 0.253 4.211 3.960 -0.003 0.000 0.293 21 G HA3 0.253 4.211 3.960 -0.003 0.000 0.293 21 G C -1.805 172.899 174.900 -0.326 0.000 1.402 21 G CA -0.829 43.944 45.100 -0.545 0.000 0.784 21 G HN 0.607 nan 8.290 nan 0.000 0.482 22 E N 0.314 120.244 120.200 -0.449 0.000 2.187 22 E HA 0.578 4.927 4.350 -0.003 0.000 0.268 22 E C -0.755 175.752 176.600 -0.155 0.000 0.896 22 E CA -0.959 55.328 56.400 -0.189 0.000 0.766 22 E CB 2.112 31.726 29.700 -0.144 0.000 1.142 22 E HN 0.186 nan 8.360 nan 0.000 0.408 23 L N 2.309 123.519 121.223 -0.022 0.000 2.380 23 L HA 0.294 4.633 4.340 -0.003 0.000 0.273 23 L C 0.832 177.661 176.870 -0.068 0.000 1.138 23 L CA -0.020 54.807 54.840 -0.022 0.000 0.832 23 L CB 0.503 42.569 42.059 0.012 0.000 1.124 23 L HN 0.845 nan 8.230 nan 0.000 0.454 24 A N 6.008 128.781 122.820 -0.077 0.000 2.507 24 A HA 0.255 4.574 4.320 -0.003 0.000 0.235 24 A C -1.318 176.203 177.584 -0.105 0.000 1.070 24 A CA -0.688 51.302 52.037 -0.079 0.000 0.768 24 A CB -0.393 18.571 19.000 -0.060 0.000 1.011 24 A HN 0.680 nan 8.150 nan 0.000 0.502 25 P HA -0.096 nan 4.420 nan 0.000 0.219 25 P C 0.157 177.402 177.300 -0.092 0.000 1.146 25 P CA 1.669 64.726 63.100 -0.071 0.000 0.808 25 P CB 0.111 31.783 31.700 -0.046 0.000 0.779 26 D N -1.938 118.400 120.400 -0.104 0.000 2.788 26 D HA 0.212 4.850 4.640 -0.003 0.000 0.289 26 D C -0.134 176.070 176.300 -0.159 0.000 1.340 26 D CA -0.717 53.218 54.000 -0.107 0.000 0.831 26 D CB -0.353 40.410 40.800 -0.060 0.000 1.103 26 D HN -0.078 nan 8.370 nan 0.000 0.476 27 A N 0.950 123.594 122.820 -0.292 0.000 2.573 27 A HA -0.025 4.293 4.320 -0.003 0.000 0.250 27 A C 1.067 178.465 177.584 -0.309 0.000 1.049 27 A CA 0.267 52.065 52.037 -0.399 0.000 0.767 27 A CB 0.397 18.890 19.000 -0.845 0.000 0.965 27 A HN 0.100 nan 8.150 nan 0.000 0.514 28 K N 0.829 121.226 120.400 -0.006 0.000 2.244 28 K HA 0.162 4.481 4.320 -0.003 0.000 0.200 28 K C 0.407 177.198 176.600 0.319 0.000 1.052 28 K CA 1.235 57.597 56.287 0.125 0.000 0.980 28 K CB 0.342 32.874 32.500 0.053 0.000 0.838 28 K HN 1.097 nan 8.250 nan 0.000 0.481 29 S N -0.995 114.912 115.700 0.345 0.000 2.680 29 S HA 0.488 4.957 4.470 -0.003 0.000 0.284 29 S C -1.422 173.370 174.600 0.320 0.000 1.055 29 S CA -1.261 57.141 58.200 0.335 0.000 0.849 29 S CB -0.102 63.169 63.200 0.118 0.000 1.068 29 S HN 0.140 nan 8.310 nan 0.000 0.453 30 F N 0.020 120.008 119.950 0.064 0.000 2.643 30 F HA 0.966 5.491 4.527 -0.003 0.000 0.314 30 F C -1.547 174.203 175.800 -0.083 0.000 1.096 30 F CA -1.176 56.835 58.000 0.019 0.000 0.953 30 F CB 1.145 40.165 39.000 0.034 0.000 1.345 30 F HN 0.559 nan 8.300 nan 0.000 0.468 31 V N 1.976 121.966 119.914 0.127 0.000 2.962 31 V HA 0.671 4.789 4.120 -0.003 0.000 0.313 31 V C -1.523 174.644 176.094 0.122 0.000 1.099 31 V CA -0.733 61.549 62.300 -0.029 0.000 0.971 31 V CB 2.011 33.858 31.823 0.041 0.000 1.028 31 V HN 0.779 nan 8.190 nan 0.000 0.430 32 L N 3.614 124.871 121.223 0.057 0.000 2.441 32 L HA 0.609 4.947 4.340 -0.003 0.000 0.270 32 L C -0.753 176.167 176.870 0.084 0.000 0.973 32 L CA -0.177 54.724 54.840 0.101 0.000 0.842 32 L CB 1.919 44.042 42.059 0.106 0.000 1.239 32 L HN 0.618 nan 8.230 nan 0.000 0.406 33 N N 5.304 124.065 118.700 0.102 0.000 2.321 33 N HA 0.709 5.448 4.740 -0.003 0.000 0.299 33 N C -1.282 174.284 175.510 0.093 0.000 1.048 33 N CA -0.342 52.807 53.050 0.166 0.000 0.836 33 N CB 2.570 41.232 38.487 0.291 0.000 1.269 33 N HN 0.427 nan 8.380 nan 0.000 0.486 34 L N 0.691 121.984 121.223 0.117 0.000 2.408 34 L HA 0.849 5.187 4.340 -0.003 0.000 0.268 34 L C 0.754 177.699 176.870 0.125 0.000 0.986 34 L CA -0.645 54.242 54.840 0.079 0.000 0.820 34 L CB 2.173 44.227 42.059 -0.009 0.000 1.303 34 L HN 0.713 nan 8.230 nan 0.000 0.411 35 G N 1.319 110.208 108.800 0.149 0.000 2.512 35 G HA2 0.097 4.056 3.960 -0.003 0.000 0.181 35 G HA3 0.097 4.056 3.960 -0.003 0.000 0.181 35 G C -0.400 174.562 174.900 0.103 0.000 1.173 35 G CA -0.339 44.819 45.100 0.096 0.000 0.988 35 G HN 0.318 nan 8.290 nan 0.000 0.485 36 K N 0.399 120.819 120.400 0.035 0.000 2.244 36 K HA 0.277 4.595 4.320 -0.003 0.000 0.200 36 K C 0.165 176.714 176.600 -0.086 0.000 1.052 36 K CA 1.773 58.062 56.287 0.003 0.000 0.980 36 K CB 0.239 32.723 32.500 -0.027 0.000 0.838 36 K HN 0.766 nan 8.250 nan 0.000 0.481 37 D N -2.695 117.539 120.400 -0.276 0.000 2.692 37 D HA 0.013 4.652 4.640 -0.003 0.000 0.303 37 D C 0.502 176.292 176.300 -0.849 0.000 1.278 37 D CA -0.190 53.411 54.000 -0.665 0.000 0.852 37 D CB 0.344 40.934 40.800 -0.351 0.000 1.375 37 D HN -0.156 nan 8.370 nan 0.000 0.453 38 S N -0.448 114.684 115.700 -0.947 0.000 2.420 38 S HA -0.216 4.253 4.470 -0.003 0.000 0.237 38 S C 0.814 175.267 174.600 -0.246 0.000 1.023 38 S CA 1.049 58.969 58.200 -0.467 0.000 0.991 38 S CB -0.635 62.431 63.200 -0.225 0.000 0.792 38 S HN 0.522 nan 8.310 nan 0.000 0.488 39 N N 1.708 120.256 118.700 -0.252 0.000 2.236 39 N HA 0.159 4.898 4.740 -0.003 0.000 0.196 39 N C -0.593 174.800 175.510 -0.196 0.000 1.114 39 N CA 0.082 53.000 53.050 -0.220 0.000 0.859 39 N CB 0.126 38.502 38.487 -0.185 0.000 0.982 39 N HN 0.444 nan 8.380 nan 0.000 0.493 40 N N 1.132 119.734 118.700 -0.162 0.000 2.727 40 N HA 0.256 4.994 4.740 -0.003 0.000 0.252 40 N C -1.068 174.417 175.510 -0.041 0.000 1.283 40 N CA -0.116 52.875 53.050 -0.099 0.000 0.782 40 N CB 1.547 39.983 38.487 -0.083 0.000 1.199 40 N HN 0.010 nan 8.380 nan 0.000 0.520 41 L N 1.076 122.292 121.223 -0.011 0.000 2.282 41 L HA 0.383 4.721 4.340 -0.003 0.000 0.288 41 L C 1.837 178.773 176.870 0.110 0.000 1.033 41 L CA -0.858 54.029 54.840 0.077 0.000 0.807 41 L CB 1.290 43.425 42.059 0.128 0.000 1.209 41 L HN 0.478 nan 8.230 nan 0.000 0.423 42 C N 1.702 121.064 119.300 0.104 0.000 2.514 42 C HA 0.397 4.855 4.460 -0.003 0.000 0.271 42 C C 0.316 175.436 174.990 0.216 0.000 1.399 42 C CA -0.260 58.845 59.018 0.145 0.000 1.765 42 C CB -0.654 27.122 27.740 0.061 0.000 1.893 42 C HN 0.668 nan 8.230 nan 0.000 0.531 43 L N 0.425 121.726 121.223 0.129 0.000 2.505 43 L HA 0.557 4.895 4.340 -0.003 0.000 0.266 43 L C -1.326 175.606 176.870 0.104 0.000 0.954 43 L CA -0.528 54.326 54.840 0.024 0.000 0.852 43 L CB 1.361 43.407 42.059 -0.022 0.000 1.282 43 L HN 0.382 nan 8.230 nan 0.000 0.403 44 H N 4.653 123.698 119.070 -0.043 0.000 2.792 44 H HA 0.411 4.966 4.556 -0.002 0.000 0.298 44 H C -1.838 173.477 175.328 -0.021 0.000 1.042 44 H CA -0.474 55.612 56.048 0.064 0.000 1.300 44 H CB 0.723 30.613 29.762 0.213 0.000 1.431 44 H HN 0.522 nan 8.280 nan 0.000 0.496 45 F N 5.468 125.168 119.950 -0.415 0.000 2.377 45 F HA 0.268 4.794 4.527 -0.003 0.000 0.360 45 F C -0.243 175.202 175.800 -0.591 0.000 1.147 45 F CA -0.296 57.461 58.000 -0.406 0.000 1.170 45 F CB 0.095 38.938 39.000 -0.261 0.000 1.339 45 F HN 0.654 nan 8.300 nan 0.000 0.552 46 N N 8.014 126.157 118.700 -0.927 0.000 2.898 46 N HA 0.292 5.030 4.740 -0.003 0.000 0.245 46 N C -2.892 172.146 175.510 -0.787 0.000 1.185 46 N CA -1.943 50.614 53.050 -0.823 0.000 0.879 46 N CB 0.918 39.064 38.487 -0.569 0.000 1.157 46 N HN 0.189 nan 8.380 nan 0.000 0.503 47 P HA 0.167 nan 4.420 nan 0.000 0.281 47 P C -1.101 175.949 177.300 -0.417 0.000 1.252 47 P CA -0.131 62.526 63.100 -0.739 0.000 0.778 47 P CB 1.009 32.084 31.700 -1.041 0.000 0.895 48 R N 2.961 123.368 120.500 -0.155 0.000 2.275 48 R HA 0.327 4.665 4.340 -0.003 0.000 0.326 48 R C 0.722 176.982 176.300 -0.067 0.000 0.973 48 R CA -0.483 55.581 56.100 -0.060 0.000 0.854 48 R CB 0.402 30.663 30.300 -0.065 0.000 1.156 48 R HN 0.357 nan 8.270 nan 0.000 0.487 49 F N 1.140 121.159 119.950 0.115 0.000 2.146 49 F HA -0.098 4.427 4.527 -0.003 0.000 0.298 49 F C 1.035 176.786 175.800 -0.081 0.000 1.096 49 F CA 1.041 59.078 58.000 0.062 0.000 1.275 49 F CB 0.198 39.317 39.000 0.198 0.000 1.008 49 F HN 0.474 nan 8.300 nan 0.000 0.480 50 N N -0.376 118.421 118.700 0.161 0.000 3.261 50 N HA 0.466 5.204 4.740 -0.003 0.000 0.227 50 N C -1.842 173.677 175.510 0.015 0.000 1.338 50 N CA -0.008 53.070 53.050 0.045 0.000 0.833 50 N CB 0.387 38.904 38.487 0.049 0.000 1.606 50 N HN 0.077 nan 8.380 nan 0.000 0.649 51 A N 2.160 124.967 122.820 -0.023 0.000 2.594 51 A HA 0.470 4.788 4.320 -0.003 0.000 0.296 51 A C -0.061 177.491 177.584 -0.053 0.000 1.056 51 A CA -0.346 51.631 52.037 -0.100 0.000 0.693 51 A CB 0.725 19.649 19.000 -0.126 0.000 1.278 51 A HN 0.785 nan 8.150 nan 0.000 0.408 52 H N 0.264 119.315 119.070 -0.031 0.000 3.047 52 H HA -0.232 4.322 4.556 -0.003 0.000 0.263 52 H C 1.424 176.723 175.328 -0.049 0.000 1.168 52 H CA 2.482 58.503 56.048 -0.045 0.000 1.152 52 H CB -1.296 28.426 29.762 -0.066 0.000 1.278 52 H HN 2.605 nan 8.280 nan 0.000 0.339 53 G N -0.175 108.645 108.800 0.032 0.000 2.157 53 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.239 53 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.239 53 G C -0.307 174.583 174.900 -0.018 0.000 0.982 53 G CA 0.297 45.400 45.100 0.004 0.000 0.650 53 G HN 0.495 nan 8.290 nan 0.000 0.527 54 D N 0.527 120.914 120.400 -0.022 0.000 2.350 54 D HA 0.696 5.335 4.640 -0.003 0.000 0.245 54 D C 0.108 176.352 176.300 -0.094 0.000 1.036 54 D CA 0.537 54.499 54.000 -0.063 0.000 0.848 54 D CB 1.877 42.636 40.800 -0.069 0.000 1.307 54 D HN 0.686 nan 8.370 nan 0.000 0.469 55 A N 2.054 124.789 122.820 -0.141 0.000 2.386 55 A HA 0.444 4.762 4.320 -0.003 0.000 0.311 55 A C 0.220 177.577 177.584 -0.379 0.000 1.068 55 A CA -0.700 51.219 52.037 -0.196 0.000 0.743 55 A CB 0.730 19.651 19.000 -0.132 0.000 1.258 55 A HN 0.599 nan 8.150 nan 0.000 0.429 56 N N 0.436 118.721 118.700 -0.692 0.000 2.707 56 N HA -0.161 4.578 4.740 -0.003 0.000 0.253 56 N C -0.173 174.698 175.510 -1.064 0.000 0.998 56 N CA 1.777 53.913 53.050 -1.524 0.000 0.751 56 N CB -0.783 37.177 38.487 -0.879 0.000 0.920 56 N HN 0.978 nan 8.380 nan 0.000 0.539 57 T N -0.656 113.517 114.554 -0.635 0.000 2.916 57 T HA 0.624 4.973 4.350 -0.003 0.000 0.298 57 T C -0.267 174.392 174.700 -0.068 0.000 1.031 57 T CA -0.710 61.267 62.100 -0.206 0.000 0.993 57 T CB 1.390 70.146 68.868 -0.186 0.000 1.045 57 T HN 0.149 nan 8.240 nan 0.000 0.454 58 I N 4.329 124.872 120.570 -0.044 0.000 2.342 58 I HA 0.458 4.627 4.170 -0.003 0.000 0.291 58 I C -0.371 175.591 176.117 -0.258 0.000 1.010 58 I CA -0.910 60.265 61.300 -0.208 0.000 1.308 58 I CB 1.702 39.569 38.000 -0.222 0.000 1.400 58 I HN 0.339 nan 8.210 nan 0.000 0.488 59 V N 6.177 125.905 119.914 -0.311 0.000 2.384 59 V HA 0.332 4.450 4.120 -0.003 0.000 0.287 59 V C -0.163 175.786 176.094 -0.242 0.000 1.020 59 V CA -0.449 61.714 62.300 -0.229 0.000 0.850 59 V CB 1.514 33.219 31.823 -0.196 0.000 0.987 59 V HN 0.824 nan 8.190 nan 0.000 0.436 60 C N 4.573 123.794 119.300 -0.132 0.000 2.470 60 C HA 0.828 5.286 4.460 -0.003 0.000 0.341 60 C C 0.233 175.205 174.990 -0.031 0.000 1.190 60 C CA -0.380 58.535 59.018 -0.172 0.000 1.904 60 C CB 1.617 29.232 27.740 -0.208 0.000 2.354 60 C HN 0.971 nan 8.230 nan 0.000 0.509 61 N N -0.443 118.193 118.700 -0.105 0.000 3.355 61 N HA 0.444 5.182 4.740 -0.003 0.000 0.238 61 N C -1.499 174.224 175.510 0.355 0.000 1.466 61 N CA -0.138 53.079 53.050 0.278 0.000 0.882 61 N CB 1.897 40.520 38.487 0.226 0.000 1.406 61 N HN 0.835 nan 8.380 nan 0.000 0.500 62 S N -0.324 115.677 115.700 0.502 0.000 2.599 62 S HA 0.708 5.177 4.470 -0.003 0.000 0.287 62 S C -1.014 173.756 174.600 0.283 0.000 1.105 62 S CA -0.783 57.651 58.200 0.390 0.000 0.899 62 S CB 2.639 66.076 63.200 0.394 0.000 1.100 62 S HN 0.602 nan 8.310 nan 0.000 0.482 63 K N 0.745 121.200 120.400 0.091 0.000 2.426 63 K HA 0.375 4.693 4.320 -0.003 0.000 0.254 63 K C -2.036 174.500 176.600 -0.107 0.000 0.936 63 K CA -0.404 55.797 56.287 -0.142 0.000 0.801 63 K CB 1.562 33.759 32.500 -0.505 0.000 1.139 63 K HN 0.716 nan 8.250 nan 0.000 0.424 64 D N 3.783 124.119 120.400 -0.107 0.000 2.425 64 D HA 0.117 4.755 4.640 -0.003 0.000 0.240 64 D C -0.667 175.568 176.300 -0.109 0.000 1.080 64 D CA 0.156 54.111 54.000 -0.076 0.000 0.836 64 D CB 1.126 41.908 40.800 -0.030 0.000 1.125 64 D HN 0.807 nan 8.370 nan 0.000 0.525 65 D N 3.217 123.551 120.400 -0.110 0.000 2.701 65 D HA -0.221 4.418 4.640 -0.003 0.000 0.235 65 D C 1.041 177.252 176.300 -0.148 0.000 1.155 65 D CA 2.057 55.990 54.000 -0.112 0.000 0.649 65 D CB -1.024 39.730 40.800 -0.077 0.000 1.050 65 D HN 0.866 nan 8.370 nan 0.000 0.425 66 G N -1.449 107.219 108.800 -0.220 0.000 2.241 66 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.244 66 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.244 66 G C 0.395 175.073 174.900 -0.371 0.000 0.998 66 G CA 0.910 45.838 45.100 -0.286 0.000 0.621 66 G HN 1.375 nan 8.290 nan 0.000 0.519 67 T N -1.063 113.326 114.554 -0.275 0.000 2.795 67 T HA 0.554 4.903 4.350 -0.003 0.000 0.282 67 T C 0.337 174.912 174.700 -0.208 0.000 0.980 67 T CA -0.462 61.504 62.100 -0.223 0.000 1.012 67 T CB 1.022 69.842 68.868 -0.080 0.000 0.936 67 T HN 0.375 nan 8.240 nan 0.000 0.457 68 W N 2.208 123.488 121.300 -0.034 0.000 2.112 68 W HA 0.501 5.161 4.660 0.000 0.000 0.349 68 W C 1.210 177.729 176.519 -0.001 0.000 1.289 68 W CA -0.170 57.157 57.345 -0.031 0.000 1.256 68 W CB 0.474 29.899 29.460 -0.059 0.000 1.148 68 W HN 1.104 nan 8.180 nan 0.000 0.590 69 G N 0.133 109.136 108.800 0.338 0.000 2.736 69 G HA2 0.429 4.387 3.960 -0.003 0.000 0.229 69 G HA3 0.429 4.387 3.960 -0.003 0.000 0.229 69 G C -0.879 174.130 174.900 0.182 0.000 1.380 69 G CA -0.761 44.466 45.100 0.212 0.000 1.040 69 G HN 0.281 nan 8.290 nan 0.000 0.568 70 T N 1.189 115.825 114.554 0.136 0.000 2.884 70 T HA 0.273 4.621 4.350 -0.003 0.000 0.298 70 T C 0.055 174.832 174.700 0.127 0.000 0.998 70 T CA 0.183 62.341 62.100 0.096 0.000 1.124 70 T CB 0.985 69.887 68.868 0.058 0.000 0.931 70 T HN 0.366 nan 8.240 nan 0.000 0.531 71 E N 2.183 122.427 120.200 0.073 0.000 2.338 71 E HA 0.162 4.511 4.350 -0.003 0.000 0.272 71 E C -0.057 176.594 176.600 0.084 0.000 1.029 71 E CA -0.226 56.215 56.400 0.067 0.000 0.872 71 E CB 0.810 30.495 29.700 -0.026 0.000 1.015 71 E HN 0.472 nan 8.360 nan 0.000 0.417 72 Q N 3.731 123.618 119.800 0.143 0.000 2.325 72 Q HA 0.271 4.609 4.340 -0.003 0.000 0.270 72 Q C -1.106 174.912 176.000 0.031 0.000 1.020 72 Q CA -0.736 55.141 55.803 0.122 0.000 0.785 72 Q CB 0.961 29.861 28.738 0.270 0.000 1.259 72 Q HN 0.408 nan 8.270 nan 0.000 0.452 73 R N 2.664 123.140 120.500 -0.039 0.000 2.460 73 R HA 0.440 4.779 4.340 -0.003 0.000 0.303 73 R C -0.803 175.398 176.300 -0.165 0.000 0.968 73 R CA -0.875 55.161 56.100 -0.107 0.000 0.889 73 R CB 1.489 31.732 30.300 -0.096 0.000 1.123 73 R HN 0.540 nan 8.270 nan 0.000 0.455 74 E N 1.187 121.238 120.200 -0.248 0.000 2.187 74 E HA 0.100 4.448 4.350 -0.003 0.000 0.268 74 E C 0.331 176.820 176.600 -0.184 0.000 0.896 74 E CA -0.416 55.793 56.400 -0.318 0.000 0.766 74 E CB 2.314 31.599 29.700 -0.691 0.000 1.142 74 E HN 0.527 nan 8.360 nan 0.000 0.408 75 T N 1.369 115.840 114.554 -0.139 0.000 2.904 75 T HA 0.008 4.357 4.350 -0.003 0.000 0.267 75 T C 0.795 175.489 174.700 -0.009 0.000 1.059 75 T CA 0.916 62.971 62.100 -0.076 0.000 1.137 75 T CB 0.071 68.896 68.868 -0.071 0.000 0.879 75 T HN 0.538 nan 8.240 nan 0.000 0.467 76 A N 0.774 123.581 122.820 -0.021 0.000 2.546 76 A HA 0.423 4.741 4.320 -0.003 0.000 0.243 76 A C -0.387 177.318 177.584 0.202 0.000 1.063 76 A CA 0.153 52.246 52.037 0.093 0.000 0.757 76 A CB -0.491 18.563 19.000 0.091 0.000 0.991 76 A HN 0.604 nan 8.150 nan 0.000 0.503 77 F N 4.955 124.898 119.950 -0.010 0.000 2.946 77 F HA 0.359 4.884 4.527 -0.003 0.000 0.375 77 F C -2.189 173.504 175.800 -0.179 0.000 1.320 77 F CA -1.316 56.641 58.000 -0.071 0.000 1.181 77 F CB 1.932 40.903 39.000 -0.050 0.000 2.051 77 F HN 0.468 nan 8.300 nan 0.000 0.622 78 P HA 0.210 nan 4.420 nan 0.000 0.220 78 P C -1.062 175.739 177.300 -0.833 0.000 1.778 78 P CA 0.388 63.151 63.100 -0.562 0.000 0.912 78 P CB -0.563 30.820 31.700 -0.529 0.000 1.861 79 F N -0.125 119.667 119.950 -0.264 0.000 2.563 79 F HA 0.491 5.017 4.527 -0.002 0.000 0.316 79 F C 0.525 176.504 175.800 0.298 0.000 1.076 79 F CA -0.884 57.047 58.000 -0.115 0.000 0.921 79 F CB 2.507 41.213 39.000 -0.489 0.000 1.209 79 F HN -0.145 nan 8.300 nan 0.000 0.462 80 Q N 2.291 122.439 119.800 0.579 0.000 2.331 80 Q HA 0.403 4.742 4.340 -0.003 0.000 0.272 80 Q C -2.749 173.422 176.000 0.286 0.000 1.062 80 Q CA -2.275 53.797 55.803 0.448 0.000 0.806 80 Q CB 2.868 31.752 28.738 0.243 0.000 1.312 80 Q HN 0.213 nan 8.270 nan 0.000 0.431 81 P HA 0.006 nan 4.420 nan 0.000 0.270 81 P C 0.298 177.579 177.300 -0.033 0.000 1.223 81 P CA 0.556 63.574 63.100 -0.137 0.000 0.785 81 P CB 0.414 31.996 31.700 -0.196 0.000 0.923 82 G N 0.491 109.256 108.800 -0.058 0.000 2.341 82 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.292 82 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.292 82 G C 0.142 175.042 174.900 0.002 0.000 1.021 82 G CA 0.567 45.650 45.100 -0.029 0.000 0.905 82 G HN 0.822 nan 8.290 nan 0.000 0.508 83 S N -1.547 114.168 115.700 0.025 0.000 2.697 83 S HA 0.837 5.305 4.470 -0.003 0.000 0.289 83 S C -0.405 174.224 174.600 0.049 0.000 1.149 83 S CA -1.191 57.036 58.200 0.045 0.000 0.850 83 S CB 2.387 65.638 63.200 0.084 0.000 1.151 83 S HN 0.564 nan 8.310 nan 0.000 0.491 84 I N 1.868 122.467 120.570 0.049 0.000 2.441 84 I HA 0.580 4.748 4.170 -0.003 0.000 0.295 84 I C 0.135 176.311 176.117 0.098 0.000 0.994 84 I CA -0.294 61.035 61.300 0.049 0.000 1.144 84 I CB 2.101 40.105 38.000 0.007 0.000 1.314 84 I HN 1.058 nan 8.210 nan 0.000 0.445 85 T N 1.964 116.609 114.554 0.151 0.000 2.696 85 T HA 0.698 5.047 4.350 -0.003 0.000 0.291 85 T C -1.054 173.759 174.700 0.188 0.000 1.095 85 T CA -0.842 61.370 62.100 0.186 0.000 1.026 85 T CB 2.466 71.527 68.868 0.322 0.000 1.390 85 T HN 0.719 nan 8.240 nan 0.000 0.513 86 E N -0.470 119.830 120.200 0.166 0.000 2.412 86 E HA 0.681 5.029 4.350 -0.003 0.000 0.279 86 E C -1.633 175.020 176.600 0.090 0.000 0.984 86 E CA -1.102 55.371 56.400 0.121 0.000 0.788 86 E CB 2.107 31.842 29.700 0.058 0.000 1.277 86 E HN 0.511 nan 8.360 nan 0.000 0.455 90 T N 4.981 119.548 114.554 0.022 0.000 2.907 90 T HA 0.873 5.221 4.350 -0.003 0.000 0.290 90 T C -0.958 173.876 174.700 0.224 0.000 1.066 90 T CA -0.691 61.468 62.100 0.100 0.000 1.012 90 T CB 2.378 71.263 68.868 0.028 0.000 1.184 90 T HN 0.515 nan 8.240 nan 0.000 0.522 91 F N -0.241 119.712 119.950 0.006 0.000 2.713 91 F HA 0.727 5.253 4.527 -0.002 0.000 0.311 91 F C -2.123 173.693 175.800 0.026 0.000 1.141 91 F CA -0.951 57.063 58.000 0.024 0.000 0.939 91 F CB 1.639 40.663 39.000 0.040 0.000 1.325 91 F HN 0.689 nan 8.300 nan 0.000 0.453 92 D N 1.101 121.420 120.400 -0.135 0.000 2.671 92 D HA 0.138 4.777 4.640 -0.003 0.000 0.273 92 D C -0.253 176.081 176.300 0.056 0.000 1.264 92 D CA -0.534 53.325 54.000 -0.235 0.000 0.788 92 D CB 1.435 42.146 40.800 -0.148 0.000 1.324 92 D HN 0.585 nan 8.370 nan 0.000 0.424 93 Q N 0.450 120.266 119.800 0.028 0.000 2.118 93 Q HA -0.180 4.159 4.340 -0.003 0.000 0.211 93 Q C 2.125 178.177 176.000 0.085 0.000 0.998 93 Q CA 3.249 59.101 55.803 0.082 0.000 0.872 93 Q CB -0.786 27.975 28.738 0.039 0.000 0.925 93 Q HN 0.626 nan 8.270 nan 0.000 0.414 94 A N 0.731 123.584 122.820 0.055 0.000 1.836 94 A HA -0.114 4.204 4.320 -0.003 0.000 0.215 94 A C 0.441 178.068 177.584 0.071 0.000 1.214 94 A CA 1.902 53.968 52.037 0.048 0.000 0.636 94 A CB -0.531 18.488 19.000 0.032 0.000 0.847 94 A HN 0.548 nan 8.150 nan 0.000 0.451 95 D N -4.176 116.284 120.400 0.099 0.000 2.713 95 D HA 0.538 5.176 4.640 -0.003 0.000 0.306 95 D C -1.234 175.179 176.300 0.188 0.000 1.299 95 D CA -0.831 53.249 54.000 0.134 0.000 0.823 95 D CB 0.177 41.032 40.800 0.091 0.000 1.353 95 D HN 0.134 nan 8.370 nan 0.000 0.447 96 L N -0.168 121.192 121.223 0.228 0.000 2.360 96 L HA 0.658 4.996 4.340 -0.003 0.000 0.271 96 L C 0.205 177.142 176.870 0.111 0.000 1.057 96 L CA -0.149 54.817 54.840 0.210 0.000 0.803 96 L CB 1.556 43.739 42.059 0.207 0.000 1.207 96 L HN 0.453 nan 8.230 nan 0.000 0.445 97 T N 2.520 117.093 114.554 0.032 0.000 2.864 97 T HA 0.571 4.919 4.350 -0.003 0.000 0.310 97 T C -0.259 174.322 174.700 -0.198 0.000 1.040 97 T CA -0.288 61.768 62.100 -0.072 0.000 0.977 97 T CB 0.313 69.160 68.868 -0.036 0.000 0.976 97 T HN 0.114 nan 8.240 nan 0.000 0.459 98 I N 3.057 123.365 120.570 -0.436 0.000 2.371 98 I HA 0.327 4.495 4.170 -0.003 0.000 0.290 98 I C 0.482 176.332 176.117 -0.445 0.000 1.028 98 I CA -0.170 60.799 61.300 -0.552 0.000 1.345 98 I CB 0.760 38.236 38.000 -0.874 0.000 1.407 98 I HN 0.366 nan 8.210 nan 0.000 0.501 99 K N 6.976 127.222 120.400 -0.258 0.000 2.449 99 K HA 0.531 4.849 4.320 -0.003 0.000 0.257 99 K C -0.969 175.578 176.600 -0.088 0.000 0.989 99 K CA -0.490 55.717 56.287 -0.134 0.000 0.916 99 K CB 0.677 33.120 32.500 -0.096 0.000 1.136 99 K HN 0.532 nan 8.250 nan 0.000 0.439 100 L N 5.900 127.107 121.223 -0.026 0.000 2.436 100 L HA 0.230 4.568 4.340 -0.003 0.000 0.265 100 L C -1.031 175.774 176.870 -0.109 0.000 1.168 100 L CA -1.662 53.157 54.840 -0.034 0.000 0.815 100 L CB 0.645 42.685 42.059 -0.031 0.000 1.109 100 L HN 0.609 nan 8.230 nan 0.000 0.462 101 P HA -0.183 nan 4.420 nan 0.000 0.221 101 P C 0.482 177.693 177.300 -0.149 0.000 1.145 101 P CA 1.175 64.216 63.100 -0.098 0.000 0.795 101 P CB 0.005 31.676 31.700 -0.050 0.000 0.775 102 D N -1.262 118.989 120.400 -0.249 0.000 2.319 102 D HA 0.072 4.710 4.640 -0.003 0.000 0.230 102 D C 1.411 177.540 176.300 -0.285 0.000 1.094 102 D CA 0.554 54.392 54.000 -0.270 0.000 0.856 102 D CB -0.299 40.292 40.800 -0.348 0.000 0.915 102 D HN 0.276 nan 8.370 nan 0.000 0.517 103 G N 0.977 109.642 108.800 -0.224 0.000 2.850 103 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.207 103 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.207 103 G C 0.255 175.101 174.900 -0.089 0.000 1.302 103 G CA 0.038 45.053 45.100 -0.142 0.000 0.832 103 G HN 0.763 nan 8.290 nan 0.000 0.543 104 H N 2.564 121.637 119.070 0.005 0.000 2.615 104 H HA 0.721 5.276 4.556 -0.003 0.000 0.363 104 H C 0.256 175.613 175.328 0.049 0.000 1.148 104 H CA -0.004 56.063 56.048 0.032 0.000 1.401 104 H CB 0.646 30.439 29.762 0.051 0.000 1.461 104 H HN 0.829 nan 8.280 nan 0.000 0.588 105 E N 1.975 122.336 120.200 0.268 0.000 2.312 105 E HA 0.513 4.862 4.350 -0.003 0.000 0.267 105 E C -1.333 175.368 176.600 0.168 0.000 0.894 105 E CA -1.101 55.375 56.400 0.127 0.000 0.773 105 E CB 2.185 31.883 29.700 -0.003 0.000 1.241 105 E HN 0.579 nan 8.360 nan 0.000 0.432 106 F N -1.042 118.971 119.950 0.105 0.000 2.640 106 F HA 0.705 5.230 4.527 -0.003 0.000 0.324 106 F C -0.832 175.037 175.800 0.115 0.000 1.077 106 F CA -1.279 56.774 58.000 0.089 0.000 0.965 106 F CB 1.507 40.559 39.000 0.087 0.000 1.351 106 F HN 0.224 nan 8.300 nan 0.000 0.487 107 K N 0.872 121.469 120.400 0.329 0.000 2.267 107 K HA 0.597 4.915 4.320 -0.003 0.000 0.246 107 K C -2.129 174.719 176.600 0.412 0.000 0.954 107 K CA -0.744 55.688 56.287 0.242 0.000 0.824 107 K CB 2.782 35.369 32.500 0.145 0.000 1.167 107 K HN 0.719 nan 8.250 nan 0.000 0.431 108 F N 3.962 124.020 119.950 0.180 0.000 2.562 108 F HA 0.313 4.838 4.527 -0.003 0.000 0.319 108 F C -2.404 173.474 175.800 0.130 0.000 1.154 108 F CA -2.190 55.923 58.000 0.188 0.000 0.931 108 F CB 1.609 40.748 39.000 0.233 0.000 1.198 108 F HN 0.311 nan 8.300 nan 0.000 0.444 109 P HA -0.049 nan 4.420 nan 0.000 0.265 109 P C -0.642 176.580 177.300 -0.130 0.000 1.193 109 P CA 0.069 63.041 63.100 -0.214 0.000 0.765 109 P CB 0.697 32.239 31.700 -0.263 0.000 0.823 110 N N 3.403 122.125 118.700 0.037 0.000 3.193 110 N HA 0.007 4.745 4.740 -0.003 0.000 0.312 110 N C 1.262 176.810 175.510 0.063 0.000 1.261 110 N CA -0.033 53.082 53.050 0.109 0.000 1.208 110 N CB -0.516 38.065 38.487 0.158 0.000 1.471 110 N HN 0.235 nan 8.380 nan 0.000 0.548 111 R N 0.085 120.601 120.500 0.027 0.000 2.112 111 R HA -0.167 4.172 4.340 -0.003 0.000 0.242 111 R C 1.120 177.447 176.300 0.045 0.000 1.137 111 R CA 1.286 57.399 56.100 0.021 0.000 0.944 111 R CB -0.235 30.078 30.300 0.020 0.000 0.857 111 R HN 0.267 nan 8.270 nan 0.000 0.435 112 L N 1.005 122.269 121.223 0.067 0.000 2.549 112 L HA -0.049 4.289 4.340 -0.003 0.000 0.229 112 L C 0.211 177.111 176.870 0.050 0.000 1.158 112 L CA 1.062 55.933 54.840 0.052 0.000 0.842 112 L CB -1.315 40.775 42.059 0.051 0.000 0.952 112 L HN 0.333 nan 8.230 nan 0.000 0.452 113 N N 0.029 118.766 118.700 0.062 0.000 2.716 113 N HA -0.221 4.517 4.740 -0.003 0.000 0.250 113 N C 0.176 175.734 175.510 0.081 0.000 1.033 113 N CA 0.238 53.330 53.050 0.070 0.000 0.727 113 N CB -0.463 38.054 38.487 0.050 0.000 0.950 113 N HN 0.472 nan 8.380 nan 0.000 0.541 114 M N -1.565 118.086 119.600 0.085 0.000 2.342 114 M HA 0.396 4.874 4.480 -0.003 0.000 0.332 114 M C 0.414 176.815 176.300 0.169 0.000 1.166 114 M CA -0.099 55.252 55.300 0.085 0.000 1.086 114 M CB 1.492 34.113 32.600 0.035 0.000 1.541 114 M HN -0.160 nan 8.290 nan 0.000 0.462 115 E N 1.423 121.731 120.200 0.181 0.000 2.585 115 E HA 0.565 4.913 4.350 -0.003 0.000 0.206 115 E C -1.325 175.490 176.600 0.358 0.000 1.007 115 E CA -0.080 56.496 56.400 0.293 0.000 1.028 115 E CB 0.812 30.610 29.700 0.165 0.000 1.087 115 E HN 0.760 nan 8.360 nan 0.000 0.455 116 A N 0.427 123.398 122.820 0.252 0.000 2.508 116 A HA 0.371 4.690 4.320 -0.003 0.000 0.297 116 A C -1.253 176.330 177.584 -0.003 0.000 1.036 116 A CA -0.749 51.410 52.037 0.205 0.000 0.957 116 A CB 0.110 19.200 19.000 0.148 0.000 1.428 116 A HN 0.093 nan 8.150 nan 0.000 0.393 117 I N 1.817 122.308 120.570 -0.133 0.000 2.496 117 I HA 0.253 4.422 4.170 -0.003 0.000 0.285 117 I C 1.081 177.212 176.117 0.023 0.000 1.080 117 I CA 0.596 61.816 61.300 -0.132 0.000 1.404 117 I CB 0.763 38.642 38.000 -0.201 0.000 1.403 117 I HN 0.785 nan 8.210 nan 0.000 0.539 118 N N 2.898 121.635 118.700 0.063 0.000 2.129 118 N HA 0.093 4.831 4.740 -0.003 0.000 0.222 118 N C -0.950 174.661 175.510 0.169 0.000 1.303 118 N CA -0.267 52.842 53.050 0.099 0.000 0.897 118 N CB 0.820 39.356 38.487 0.081 0.000 1.093 118 N HN 0.527 nan 8.380 nan 0.000 0.501 119 Y N 1.591 121.901 120.300 0.018 0.000 2.485 119 Y HA 0.642 5.192 4.550 -0.001 0.000 0.345 119 Y C -1.277 174.648 175.900 0.041 0.000 0.998 119 Y CA -0.898 57.221 58.100 0.030 0.000 1.059 119 Y CB 1.278 39.749 38.460 0.018 0.000 1.234 119 Y HN -0.245 nan 8.280 nan 0.000 0.461 120 M N 4.935 124.139 119.600 -0.661 0.000 2.421 120 M HA 0.812 5.290 4.480 -0.003 0.000 0.287 120 M C -2.230 173.660 176.300 -0.683 0.000 1.183 120 M CA -0.557 54.450 55.300 -0.488 0.000 0.916 120 M CB 2.122 34.619 32.600 -0.171 0.000 1.701 120 M HN 0.877 nan 8.290 nan 0.000 0.470 121 A N 2.831 125.419 122.820 -0.387 0.000 2.488 121 A HA 0.889 5.207 4.320 -0.003 0.000 0.295 121 A C -1.587 176.000 177.584 0.006 0.000 1.045 121 A CA -0.388 51.529 52.037 -0.200 0.000 0.703 121 A CB 1.457 20.369 19.000 -0.147 0.000 1.271 121 A HN 1.078 nan 8.150 nan 0.000 0.400 122 A N 1.581 124.440 122.820 0.065 0.000 2.325 122 A HA 0.858 5.176 4.320 -0.003 0.000 0.333 122 A C -0.624 177.066 177.584 0.177 0.000 1.155 122 A CA -0.284 51.853 52.037 0.168 0.000 0.814 122 A CB 1.101 20.234 19.000 0.221 0.000 1.206 122 A HN 0.873 nan 8.150 nan 0.000 0.482 123 D N -0.906 119.630 120.400 0.227 0.000 2.615 123 D HA 0.613 5.252 4.640 -0.003 0.000 0.267 123 D C 0.260 176.708 176.300 0.246 0.000 1.236 123 D CA 1.061 55.182 54.000 0.202 0.000 0.839 123 D CB 1.745 42.657 40.800 0.188 0.000 1.380 123 D HN 1.638 nan 8.370 nan 0.000 0.433 124 G N 0.808 109.729 108.800 0.202 0.000 2.568 124 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.222 124 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.222 124 G C -0.803 174.226 174.900 0.215 0.000 1.321 124 G CA -0.052 45.179 45.100 0.218 0.000 0.893 124 G HN 0.545 nan 8.290 nan 0.000 0.569 125 D N 0.681 121.225 120.400 0.241 0.000 2.896 125 D HA 0.445 5.083 4.640 -0.003 0.000 0.240 125 D C -0.520 175.885 176.300 0.175 0.000 1.193 125 D CA 0.566 54.659 54.000 0.155 0.000 0.983 125 D CB 0.011 40.865 40.800 0.089 0.000 1.074 125 D HN 0.332 nan 8.370 nan 0.000 0.496 126 F N 1.263 121.185 119.950 -0.048 0.000 2.585 126 F HA 0.253 4.778 4.527 -0.003 0.000 0.319 126 F C -0.840 174.889 175.800 -0.118 0.000 1.165 126 F CA -1.059 56.819 58.000 -0.204 0.000 0.949 126 F CB 1.587 40.367 39.000 -0.367 0.000 1.218 126 F HN -0.300 nan 8.300 nan 0.000 0.453 127 K N 8.125 128.167 120.400 -0.597 0.000 2.316 127 K HA 0.495 4.813 4.320 -0.003 0.000 0.267 127 K C -0.604 175.564 176.600 -0.720 0.000 1.025 127 K CA -0.508 55.490 56.287 -0.481 0.000 0.896 127 K CB 0.734 33.070 32.500 -0.273 0.000 1.124 127 K HN 0.743 nan 8.250 nan 0.000 0.451 128 I N 4.903 125.125 120.570 -0.581 0.000 2.648 128 I HA -0.009 4.159 4.170 -0.003 0.000 0.284 128 I C 0.496 176.450 176.117 -0.272 0.000 1.153 128 I CA 0.297 61.326 61.300 -0.452 0.000 1.426 128 I CB 0.415 38.292 38.000 -0.205 0.000 1.381 128 I HN 0.472 nan 8.210 nan 0.000 0.571 132 A N 4.407 127.038 122.820 -0.315 0.000 2.413 132 A HA 1.017 5.335 4.320 -0.003 0.000 0.307 132 A C -1.469 175.848 177.584 -0.446 0.000 1.087 132 A CA -0.453 51.451 52.037 -0.221 0.000 0.750 132 A CB 1.525 20.477 19.000 -0.079 0.000 1.296 132 A HN 0.753 nan 8.150 nan 0.000 0.423 133 F N 1.448 121.402 119.950 0.008 0.000 2.564 133 F HA 0.333 4.858 4.527 -0.003 0.000 0.368 133 F C 0.615 176.422 175.800 0.012 0.000 1.127 133 F CA -0.298 57.710 58.000 0.013 0.000 1.170 133 F CB 1.198 40.208 39.000 0.017 0.000 1.397 133 F HN 0.741 nan 8.300 nan 0.000 0.493 134 E N 0.000 120.268 120.200 0.113 0.000 2.725 134 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 134 E CA 0.000 56.447 56.400 0.078 0.000 0.976 134 E CB 0.000 29.722 29.700 0.037 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440