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_H 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 0.000 174.930 174.900 0.049 0.000 0.946 3 G CA 0.000 45.139 45.100 0.065 0.000 0.502 4 L N 1.451 122.694 121.223 0.033 0.000 2.499 4 L HA 0.570 4.910 4.340 -0.000 0.000 0.273 4 L C -0.209 176.664 176.870 0.005 0.000 1.195 4 L CA 0.237 55.087 54.840 0.017 0.000 0.882 4 L CB 0.887 42.948 42.059 0.003 0.000 1.133 4 L HN 0.353 nan 8.230 nan 0.000 0.483 5 V N 5.204 125.120 119.914 0.003 0.000 2.487 5 V HA 0.831 4.950 4.120 -0.000 0.000 0.298 5 V C -0.062 176.018 176.094 -0.022 0.000 1.028 5 V CA -0.236 62.045 62.300 -0.032 0.000 0.860 5 V CB 1.232 33.084 31.823 0.049 0.000 0.991 5 V HN 1.013 nan 8.190 nan 0.000 0.427 6 A N 3.609 126.379 122.820 -0.083 0.000 2.343 6 A HA 0.909 5.229 4.320 -0.000 0.000 0.308 6 A C -0.122 177.471 177.584 0.014 0.000 1.092 6 A CA -0.375 51.659 52.037 -0.004 0.000 0.751 6 A CB 1.631 20.654 19.000 0.039 0.000 1.203 6 A HN 1.007 nan 8.150 nan 0.000 0.452 7 S N 1.957 117.708 115.700 0.085 0.000 2.677 7 S HA 0.721 5.190 4.470 -0.000 0.000 0.304 7 S C 0.473 175.120 174.600 0.078 0.000 1.108 7 S CA -0.391 57.891 58.200 0.136 0.000 0.944 7 S CB 1.369 64.677 63.200 0.181 0.000 1.127 7 S HN 0.836 nan 8.310 nan 0.000 0.511 8 N N -1.247 117.497 118.700 0.074 0.000 2.951 8 N HA -0.150 4.590 4.740 -0.000 0.000 0.213 8 N C -0.174 175.339 175.510 0.004 0.000 0.877 8 N CA 1.359 54.428 53.050 0.032 0.000 1.042 8 N CB -1.634 36.860 38.487 0.012 0.000 1.005 8 N HN 0.908 nan 8.380 nan 0.000 0.604 9 L N 2.340 123.571 121.223 0.012 0.000 2.638 9 L HA 0.229 4.569 4.340 -0.000 0.000 0.273 9 L C 0.689 177.572 176.870 0.023 0.000 1.147 9 L CA -0.016 54.802 54.840 -0.036 0.000 0.941 9 L CB -0.053 42.056 42.059 0.084 0.000 1.251 9 L HN 0.109 nan 8.230 nan 0.000 0.479 10 N N 4.957 123.652 118.700 -0.009 0.000 2.602 10 N HA 0.148 4.888 4.740 -0.000 0.000 0.238 10 N C -0.837 174.729 175.510 0.094 0.000 1.084 10 N CA -0.490 52.588 53.050 0.046 0.000 0.952 10 N CB 1.083 39.588 38.487 0.031 0.000 1.244 10 N HN 0.565 nan 8.380 nan 0.000 0.512 11 L N 2.045 123.366 121.223 0.162 0.000 2.313 11 L HA 0.246 4.585 4.340 -0.000 0.000 0.282 11 L C 0.553 177.658 176.870 0.390 0.000 1.092 11 L CA 0.070 55.072 54.840 0.269 0.000 0.831 11 L CB 0.456 42.693 42.059 0.296 0.000 1.159 11 L HN 0.422 nan 8.230 nan 0.000 0.442 12 K N 5.017 125.588 120.400 0.286 0.000 2.118 12 K HA 0.439 4.759 4.320 -0.000 0.000 0.254 12 K C -2.337 174.240 176.600 -0.039 0.000 0.961 12 K CA -1.812 54.592 56.287 0.195 0.000 0.876 12 K CB 0.792 33.340 32.500 0.080 0.000 1.077 12 K HN 0.312 nan 8.250 nan 0.000 0.440 13 P HA -0.161 nan 4.420 nan 0.000 0.261 13 P C 0.586 177.647 177.300 -0.398 0.000 1.165 13 P CA 1.469 64.046 63.100 -0.872 0.000 0.759 13 P CB 0.379 31.734 31.700 -0.574 0.000 0.772 14 G N 1.924 110.511 108.800 -0.355 0.000 2.284 14 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.230 14 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.230 14 G C 0.098 174.961 174.900 -0.063 0.000 1.021 14 G CA -0.348 44.660 45.100 -0.153 0.000 0.619 14 G HN 0.549 nan 8.290 nan 0.000 0.510 15 E N 0.017 120.204 120.200 -0.021 0.000 2.390 15 E HA 0.440 4.790 4.350 -0.000 0.000 0.261 15 E C -0.193 176.461 176.600 0.090 0.000 1.076 15 E CA 0.163 56.602 56.400 0.064 0.000 0.905 15 E CB 1.654 31.432 29.700 0.129 0.000 0.984 15 E HN 0.356 nan 8.360 nan 0.000 0.427 16 C N 3.670 123.015 119.300 0.074 0.000 2.345 16 C HA 0.517 4.977 4.460 -0.000 0.000 0.323 16 C C -0.844 174.155 174.990 0.015 0.000 1.276 16 C CA -0.695 58.348 59.018 0.041 0.000 1.543 16 C CB -0.410 27.335 27.740 0.007 0.000 2.211 16 C HN 0.640 nan 8.230 nan 0.000 0.493 17 L N 6.343 127.549 121.223 -0.028 0.000 2.280 17 L HA 0.556 4.896 4.340 -0.000 0.000 0.287 17 L C -0.200 176.565 176.870 -0.175 0.000 1.023 17 L CA 0.207 54.956 54.840 -0.152 0.000 0.819 17 L CB 0.512 42.493 42.059 -0.129 0.000 1.212 17 L HN 0.751 nan 8.230 nan 0.000 0.420 18 K N 4.763 125.033 120.400 -0.217 0.000 2.235 18 K HA 0.640 4.960 4.320 -0.000 0.000 0.266 18 K C -1.734 174.768 176.600 -0.163 0.000 0.980 18 K CA -0.668 55.527 56.287 -0.153 0.000 0.849 18 K CB 1.565 34.002 32.500 -0.107 0.000 1.098 18 K HN 0.544 nan 8.250 nan 0.000 0.445 19 V N 4.872 124.729 119.914 -0.095 0.000 2.495 19 V HA 0.480 4.600 4.120 -0.000 0.000 0.298 19 V C -0.416 175.717 176.094 0.065 0.000 1.031 19 V CA -0.879 61.405 62.300 -0.026 0.000 0.871 19 V CB 1.566 33.401 31.823 0.019 0.000 0.988 19 V HN 0.782 nan 8.190 nan 0.000 0.432 20 R N 2.524 123.062 120.500 0.063 0.000 2.621 20 R HA 0.801 5.141 4.340 -0.000 0.000 0.292 20 R C -0.306 175.990 176.300 -0.008 0.000 0.969 20 R CA -0.134 56.011 56.100 0.076 0.000 0.887 20 R CB 2.179 32.481 30.300 0.005 0.000 1.180 20 R HN 0.956 nan 8.270 nan 0.000 0.450 21 G N 1.864 110.648 108.800 -0.025 0.000 2.550 21 G HA2 0.247 4.207 3.960 -0.000 0.000 0.293 21 G HA3 0.247 4.207 3.960 -0.000 0.000 0.293 21 G C -1.800 172.910 174.900 -0.317 0.000 1.402 21 G CA -0.832 43.949 45.100 -0.532 0.000 0.784 21 G HN 0.608 nan 8.290 nan 0.000 0.482 22 E N 0.317 120.254 120.200 -0.439 0.000 2.187 22 E HA 0.582 4.931 4.350 -0.000 0.000 0.268 22 E C -0.737 175.772 176.600 -0.152 0.000 0.896 22 E CA -0.956 55.332 56.400 -0.186 0.000 0.766 22 E CB 2.099 31.715 29.700 -0.141 0.000 1.142 22 E HN 0.185 nan 8.360 nan 0.000 0.408 23 L N 2.299 123.508 121.223 -0.022 0.000 2.380 23 L HA 0.298 4.638 4.340 -0.000 0.000 0.273 23 L C 0.823 177.652 176.870 -0.070 0.000 1.138 23 L CA -0.053 54.773 54.840 -0.024 0.000 0.832 23 L CB 0.531 42.594 42.059 0.007 0.000 1.124 23 L HN 0.843 nan 8.230 nan 0.000 0.454 24 A N 5.946 128.719 122.820 -0.078 0.000 2.507 24 A HA 0.254 4.574 4.320 -0.000 0.000 0.235 24 A C -1.317 176.203 177.584 -0.106 0.000 1.070 24 A CA -0.690 51.299 52.037 -0.080 0.000 0.768 24 A CB -0.393 18.571 19.000 -0.060 0.000 1.011 24 A HN 0.681 nan 8.150 nan 0.000 0.502 25 P HA -0.098 nan 4.420 nan 0.000 0.219 25 P C 0.155 177.399 177.300 -0.094 0.000 1.146 25 P CA 1.676 64.732 63.100 -0.072 0.000 0.808 25 P CB 0.107 31.779 31.700 -0.047 0.000 0.779 26 D N -1.943 118.394 120.400 -0.105 0.000 2.788 26 D HA 0.215 4.855 4.640 -0.000 0.000 0.289 26 D C -0.140 176.065 176.300 -0.160 0.000 1.340 26 D CA -0.723 53.212 54.000 -0.108 0.000 0.831 26 D CB -0.346 40.417 40.800 -0.060 0.000 1.103 26 D HN -0.076 nan 8.370 nan 0.000 0.476 27 A N 0.945 123.590 122.820 -0.293 0.000 2.573 27 A HA -0.016 4.304 4.320 -0.000 0.000 0.250 27 A C 1.072 178.477 177.584 -0.298 0.000 1.049 27 A CA 0.250 52.052 52.037 -0.392 0.000 0.767 27 A CB 0.418 18.918 19.000 -0.832 0.000 0.965 27 A HN 0.097 nan 8.150 nan 0.000 0.514 28 K N 0.835 121.235 120.400 -0.000 0.000 2.244 28 K HA 0.158 4.478 4.320 -0.000 0.000 0.200 28 K C 0.416 177.213 176.600 0.329 0.000 1.052 28 K CA 1.247 57.612 56.287 0.130 0.000 0.980 28 K CB 0.323 32.858 32.500 0.057 0.000 0.838 28 K HN 1.090 nan 8.250 nan 0.000 0.481 29 S N -1.016 114.896 115.700 0.354 0.000 2.683 29 S HA 0.492 4.962 4.470 -0.000 0.000 0.278 29 S C -1.422 173.375 174.600 0.327 0.000 1.059 29 S CA -1.266 57.140 58.200 0.343 0.000 0.847 29 S CB -0.076 63.198 63.200 0.123 0.000 1.078 29 S HN 0.141 nan 8.310 nan 0.000 0.456 30 F N -0.021 119.969 119.950 0.067 0.000 2.643 30 F HA 0.963 5.490 4.527 0.000 0.000 0.314 30 F C -1.547 174.204 175.800 -0.082 0.000 1.096 30 F CA -1.176 56.837 58.000 0.021 0.000 0.953 30 F CB 1.148 40.168 39.000 0.033 0.000 1.345 30 F HN 0.557 nan 8.300 nan 0.000 0.468 31 V N 2.039 122.035 119.914 0.135 0.000 2.962 31 V HA 0.677 4.797 4.120 -0.000 0.000 0.313 31 V C -1.498 174.669 176.094 0.122 0.000 1.099 31 V CA -0.745 61.541 62.300 -0.023 0.000 0.971 31 V CB 2.004 33.856 31.823 0.050 0.000 1.028 31 V HN 0.778 nan 8.190 nan 0.000 0.430 32 L N 3.611 124.867 121.223 0.054 0.000 2.482 32 L HA 0.605 4.944 4.340 -0.000 0.000 0.269 32 L C -0.770 176.147 176.870 0.079 0.000 0.967 32 L CA -0.173 54.725 54.840 0.097 0.000 0.851 32 L CB 1.916 44.038 42.059 0.104 0.000 1.242 32 L HN 0.615 nan 8.230 nan 0.000 0.404 33 N N 5.323 124.080 118.700 0.095 0.000 2.342 33 N HA 0.707 5.447 4.740 -0.000 0.000 0.293 33 N C -1.285 174.275 175.510 0.083 0.000 1.026 33 N CA -0.338 52.807 53.050 0.158 0.000 0.857 33 N CB 2.569 41.224 38.487 0.280 0.000 1.256 33 N HN 0.429 nan 8.380 nan 0.000 0.484 34 L N 0.725 122.015 121.223 0.110 0.000 2.408 34 L HA 0.850 5.190 4.340 -0.000 0.000 0.268 34 L C 0.760 177.704 176.870 0.123 0.000 0.986 34 L CA -0.643 54.240 54.840 0.073 0.000 0.820 34 L CB 2.169 44.220 42.059 -0.013 0.000 1.303 34 L HN 0.711 nan 8.230 nan 0.000 0.411 35 G N 1.330 110.219 108.800 0.148 0.000 2.512 35 G HA2 0.099 4.058 3.960 -0.000 0.000 0.181 35 G HA3 0.099 4.058 3.960 -0.000 0.000 0.181 35 G C -0.404 174.560 174.900 0.106 0.000 1.173 35 G CA -0.336 44.824 45.100 0.100 0.000 0.988 35 G HN 0.318 nan 8.290 nan 0.000 0.485 36 K N 0.387 120.810 120.400 0.040 0.000 2.244 36 K HA 0.279 4.598 4.320 -0.000 0.000 0.200 36 K C 0.135 176.686 176.600 -0.082 0.000 1.052 36 K CA 1.751 58.042 56.287 0.006 0.000 0.980 36 K CB 0.266 32.752 32.500 -0.024 0.000 0.838 36 K HN 0.768 nan 8.250 nan 0.000 0.481 37 D N -2.697 117.543 120.400 -0.268 0.000 2.692 37 D HA 0.013 4.653 4.640 -0.000 0.000 0.290 37 D C 0.502 176.312 176.300 -0.818 0.000 1.281 37 D CA -0.185 53.422 54.000 -0.655 0.000 0.804 37 D CB 0.370 40.961 40.800 -0.349 0.000 1.331 37 D HN -0.155 nan 8.370 nan 0.000 0.432 38 S N -0.344 114.798 115.700 -0.931 0.000 2.420 38 S HA -0.226 4.244 4.470 -0.000 0.000 0.237 38 S C 0.826 175.284 174.600 -0.237 0.000 1.023 38 S CA 1.080 59.008 58.200 -0.454 0.000 0.991 38 S CB -0.638 62.428 63.200 -0.223 0.000 0.792 38 S HN 0.530 nan 8.310 nan 0.000 0.488 39 N N 1.687 120.240 118.700 -0.245 0.000 2.236 39 N HA 0.157 4.897 4.740 -0.000 0.000 0.196 39 N C -0.594 174.803 175.510 -0.188 0.000 1.114 39 N CA 0.082 53.004 53.050 -0.214 0.000 0.859 39 N CB 0.122 38.500 38.487 -0.181 0.000 0.982 39 N HN 0.443 nan 8.380 nan 0.000 0.493 40 N N 1.157 119.765 118.700 -0.154 0.000 2.762 40 N HA 0.260 5.000 4.740 -0.000 0.000 0.252 40 N C -1.060 174.432 175.510 -0.031 0.000 1.269 40 N CA -0.116 52.880 53.050 -0.091 0.000 0.799 40 N CB 1.543 39.984 38.487 -0.077 0.000 1.173 40 N HN 0.013 nan 8.380 nan 0.000 0.516 41 L N 1.064 122.287 121.223 0.000 0.000 2.282 41 L HA 0.387 4.727 4.340 -0.000 0.000 0.288 41 L C 1.834 178.775 176.870 0.118 0.000 1.033 41 L CA -0.866 54.026 54.840 0.087 0.000 0.807 41 L CB 1.312 43.454 42.059 0.139 0.000 1.209 41 L HN 0.475 nan 8.230 nan 0.000 0.423 42 C N 1.678 121.044 119.300 0.110 0.000 2.514 42 C HA 0.389 4.849 4.460 -0.000 0.000 0.271 42 C C 0.323 175.446 174.990 0.222 0.000 1.399 42 C CA -0.246 58.863 59.018 0.151 0.000 1.765 42 C CB -0.627 27.152 27.740 0.066 0.000 1.893 42 C HN 0.665 nan 8.230 nan 0.000 0.531 43 L N 0.450 121.752 121.223 0.132 0.000 2.505 43 L HA 0.561 4.901 4.340 -0.000 0.000 0.266 43 L C -1.331 175.600 176.870 0.101 0.000 0.954 43 L CA -0.554 54.301 54.840 0.024 0.000 0.852 43 L CB 1.381 43.425 42.059 -0.024 0.000 1.282 43 L HN 0.389 nan 8.230 nan 0.000 0.403 44 H N 4.647 123.690 119.070 -0.045 0.000 2.792 44 H HA 0.416 4.972 4.556 -0.000 0.000 0.298 44 H C -1.867 173.446 175.328 -0.025 0.000 1.042 44 H CA -0.474 55.610 56.048 0.061 0.000 1.300 44 H CB 0.742 30.628 29.762 0.206 0.000 1.431 44 H HN 0.517 nan 8.280 nan 0.000 0.496 45 F N 5.518 125.210 119.950 -0.431 0.000 2.377 45 F HA 0.277 4.804 4.527 -0.000 0.000 0.360 45 F C -0.280 175.160 175.800 -0.600 0.000 1.147 45 F CA -0.325 57.426 58.000 -0.416 0.000 1.170 45 F CB 0.140 38.979 39.000 -0.268 0.000 1.339 45 F HN 0.660 nan 8.300 nan 0.000 0.552 46 N N 8.073 126.208 118.700 -0.942 0.000 2.898 46 N HA 0.290 5.030 4.740 -0.000 0.000 0.245 46 N C -2.900 172.133 175.510 -0.795 0.000 1.185 46 N CA -1.944 50.607 53.050 -0.831 0.000 0.879 46 N CB 0.931 39.078 38.487 -0.567 0.000 1.157 46 N HN 0.192 nan 8.380 nan 0.000 0.503 47 P HA 0.160 nan 4.420 nan 0.000 0.281 47 P C -1.099 175.945 177.300 -0.426 0.000 1.252 47 P CA -0.106 62.546 63.100 -0.748 0.000 0.778 47 P CB 0.986 32.059 31.700 -1.046 0.000 0.895 48 R N 2.944 123.348 120.500 -0.160 0.000 2.288 48 R HA 0.332 4.672 4.340 -0.000 0.000 0.326 48 R C 0.718 176.978 176.300 -0.066 0.000 0.959 48 R CA -0.489 55.575 56.100 -0.060 0.000 0.834 48 R CB 0.444 30.707 30.300 -0.061 0.000 1.157 48 R HN 0.353 nan 8.270 nan 0.000 0.470 49 F N 1.142 121.162 119.950 0.117 0.000 2.146 49 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 49 F C 1.020 176.772 175.800 -0.080 0.000 1.096 49 F CA 1.021 59.058 58.000 0.062 0.000 1.275 49 F CB 0.209 39.327 39.000 0.197 0.000 1.008 49 F HN 0.479 nan 8.300 nan 0.000 0.480 50 N N -0.365 118.431 118.700 0.161 0.000 3.261 50 N HA 0.464 5.204 4.740 -0.000 0.000 0.227 50 N C -1.836 173.685 175.510 0.017 0.000 1.338 50 N CA -0.011 53.067 53.050 0.047 0.000 0.833 50 N CB 0.344 38.862 38.487 0.051 0.000 1.606 50 N HN 0.076 nan 8.380 nan 0.000 0.649 51 A N 2.103 124.911 122.820 -0.020 0.000 2.594 51 A HA 0.475 4.795 4.320 -0.000 0.000 0.296 51 A C -0.052 177.503 177.584 -0.049 0.000 1.056 51 A CA -0.345 51.633 52.037 -0.098 0.000 0.693 51 A CB 0.738 19.665 19.000 -0.122 0.000 1.278 51 A HN 0.778 nan 8.150 nan 0.000 0.408 52 H N 0.257 119.309 119.070 -0.029 0.000 3.047 52 H HA -0.234 4.322 4.556 -0.000 0.000 0.263 52 H C 1.414 176.714 175.328 -0.048 0.000 1.168 52 H CA 2.445 58.468 56.048 -0.043 0.000 1.152 52 H CB -1.299 28.424 29.762 -0.064 0.000 1.278 52 H HN 2.595 nan 8.280 nan 0.000 0.339 53 G N -0.131 108.689 108.800 0.033 0.000 2.157 53 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.239 53 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.239 53 G C -0.323 174.567 174.900 -0.017 0.000 0.982 53 G CA 0.294 45.397 45.100 0.005 0.000 0.650 53 G HN 0.498 nan 8.290 nan 0.000 0.527 54 D N 0.519 120.907 120.400 -0.020 0.000 2.362 54 D HA 0.690 5.330 4.640 -0.000 0.000 0.247 54 D C 0.109 176.354 176.300 -0.091 0.000 1.050 54 D CA 0.521 54.484 54.000 -0.061 0.000 0.839 54 D CB 1.877 42.637 40.800 -0.067 0.000 1.283 54 D HN 0.671 nan 8.370 nan 0.000 0.477 55 A N 2.104 124.841 122.820 -0.138 0.000 2.365 55 A HA 0.442 4.762 4.320 -0.000 0.000 0.318 55 A C 0.276 177.635 177.584 -0.374 0.000 1.091 55 A CA -0.696 51.226 52.037 -0.191 0.000 0.763 55 A CB 0.707 19.630 19.000 -0.128 0.000 1.248 55 A HN 0.601 nan 8.150 nan 0.000 0.442 56 N N 0.443 118.733 118.700 -0.683 0.000 2.707 56 N HA -0.162 4.578 4.740 -0.000 0.000 0.253 56 N C -0.166 174.713 175.510 -1.051 0.000 0.998 56 N CA 1.766 53.906 53.050 -1.517 0.000 0.751 56 N CB -0.783 37.174 38.487 -0.884 0.000 0.920 56 N HN 0.965 nan 8.380 nan 0.000 0.539 57 T N -0.648 113.538 114.554 -0.613 0.000 2.916 57 T HA 0.622 4.972 4.350 -0.000 0.000 0.298 57 T C -0.240 174.423 174.700 -0.061 0.000 1.031 57 T CA -0.715 61.268 62.100 -0.195 0.000 0.993 57 T CB 1.380 70.139 68.868 -0.181 0.000 1.045 57 T HN 0.148 nan 8.240 nan 0.000 0.454 58 I N 4.380 124.924 120.570 -0.042 0.000 2.342 58 I HA 0.450 4.620 4.170 -0.000 0.000 0.291 58 I C -0.359 175.601 176.117 -0.261 0.000 1.010 58 I CA -0.905 60.267 61.300 -0.213 0.000 1.308 58 I CB 1.683 39.547 38.000 -0.226 0.000 1.400 58 I HN 0.339 nan 8.210 nan 0.000 0.488 59 V N 6.202 125.928 119.914 -0.315 0.000 2.384 59 V HA 0.334 4.454 4.120 -0.000 0.000 0.287 59 V C -0.139 175.807 176.094 -0.247 0.000 1.020 59 V CA -0.439 61.721 62.300 -0.232 0.000 0.850 59 V CB 1.521 33.224 31.823 -0.199 0.000 0.987 59 V HN 0.827 nan 8.190 nan 0.000 0.436 60 C N 4.518 123.737 119.300 -0.136 0.000 2.470 60 C HA 0.830 5.290 4.460 -0.000 0.000 0.341 60 C C 0.229 175.201 174.990 -0.031 0.000 1.190 60 C CA -0.373 58.541 59.018 -0.175 0.000 1.904 60 C CB 1.682 29.290 27.740 -0.220 0.000 2.354 60 C HN 0.975 nan 8.230 nan 0.000 0.509 61 N N -0.509 118.126 118.700 -0.109 0.000 3.355 61 N HA 0.434 5.174 4.740 -0.000 0.000 0.238 61 N C -1.534 174.198 175.510 0.369 0.000 1.466 61 N CA -0.133 53.088 53.050 0.286 0.000 0.882 61 N CB 1.836 40.451 38.487 0.214 0.000 1.406 61 N HN 0.841 nan 8.380 nan 0.000 0.500 62 S N -0.333 115.675 115.700 0.513 0.000 2.599 62 S HA 0.704 5.173 4.470 -0.000 0.000 0.287 62 S C -1.033 173.748 174.600 0.301 0.000 1.105 62 S CA -0.788 57.653 58.200 0.403 0.000 0.899 62 S CB 2.645 66.087 63.200 0.404 0.000 1.100 62 S HN 0.602 nan 8.310 nan 0.000 0.482 63 K N 0.770 121.237 120.400 0.112 0.000 2.426 63 K HA 0.377 4.697 4.320 -0.000 0.000 0.254 63 K C -2.009 174.536 176.600 -0.092 0.000 0.936 63 K CA -0.407 55.809 56.287 -0.119 0.000 0.801 63 K CB 1.531 33.748 32.500 -0.471 0.000 1.139 63 K HN 0.718 nan 8.250 nan 0.000 0.424 64 D N 3.783 124.126 120.400 -0.095 0.000 2.425 64 D HA 0.114 4.754 4.640 -0.000 0.000 0.240 64 D C -0.656 175.583 176.300 -0.103 0.000 1.080 64 D CA 0.142 54.102 54.000 -0.068 0.000 0.836 64 D CB 1.138 41.924 40.800 -0.024 0.000 1.125 64 D HN 0.808 nan 8.370 nan 0.000 0.525 65 D N 3.216 123.553 120.400 -0.105 0.000 2.701 65 D HA -0.221 4.419 4.640 -0.000 0.000 0.235 65 D C 1.039 177.253 176.300 -0.144 0.000 1.155 65 D CA 2.055 55.990 54.000 -0.108 0.000 0.649 65 D CB -1.029 39.726 40.800 -0.074 0.000 1.050 65 D HN 0.867 nan 8.370 nan 0.000 0.425 66 G N -1.433 107.238 108.800 -0.215 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 0.391 175.070 174.900 -0.368 0.000 0.998 66 G CA 0.945 45.873 45.100 -0.287 0.000 0.621 66 G HN 1.375 nan 8.290 nan 0.000 0.519 67 T N -1.164 113.229 114.554 -0.269 0.000 2.795 67 T HA 0.555 4.905 4.350 -0.000 0.000 0.282 67 T C 0.346 174.930 174.700 -0.192 0.000 0.980 67 T CA -0.487 61.485 62.100 -0.214 0.000 1.012 67 T CB 1.048 69.871 68.868 -0.075 0.000 0.936 67 T HN 0.372 nan 8.240 nan 0.000 0.457 68 W N 2.171 123.451 121.300 -0.032 0.000 2.112 68 W HA 0.498 5.158 4.660 -0.000 0.000 0.349 68 W C 1.219 177.738 176.519 0.000 0.000 1.289 68 W CA -0.195 57.132 57.345 -0.030 0.000 1.256 68 W CB 0.475 29.901 29.460 -0.058 0.000 1.148 68 W HN 1.105 nan 8.180 nan 0.000 0.590 69 G N 0.124 109.128 108.800 0.341 0.000 2.736 69 G HA2 0.421 4.381 3.960 -0.000 0.000 0.229 69 G HA3 0.421 4.381 3.960 -0.000 0.000 0.229 69 G C -0.884 174.123 174.900 0.178 0.000 1.380 69 G CA -0.761 44.467 45.100 0.213 0.000 1.040 69 G HN 0.280 nan 8.290 nan 0.000 0.568 70 T N 1.245 115.879 114.554 0.133 0.000 2.851 70 T HA 0.270 4.619 4.350 -0.000 0.000 0.298 70 T C 0.075 174.847 174.700 0.121 0.000 0.977 70 T CA 0.186 62.341 62.100 0.092 0.000 1.126 70 T CB 0.948 69.848 68.868 0.054 0.000 0.916 70 T HN 0.368 nan 8.240 nan 0.000 0.529 71 E N 2.232 122.473 120.200 0.067 0.000 2.338 71 E HA 0.156 4.505 4.350 -0.000 0.000 0.272 71 E C -0.027 176.621 176.600 0.080 0.000 1.029 71 E CA -0.209 56.228 56.400 0.062 0.000 0.872 71 E CB 0.787 30.468 29.700 -0.031 0.000 1.015 71 E HN 0.477 nan 8.360 nan 0.000 0.417 72 Q N 3.652 123.536 119.800 0.139 0.000 2.325 72 Q HA 0.266 4.606 4.340 -0.000 0.000 0.270 72 Q C -1.117 174.899 176.000 0.027 0.000 1.020 72 Q CA -0.729 55.145 55.803 0.119 0.000 0.785 72 Q CB 0.955 29.853 28.738 0.267 0.000 1.259 72 Q HN 0.404 nan 8.270 nan 0.000 0.452 73 R N 2.670 123.144 120.500 -0.043 0.000 2.460 73 R HA 0.435 4.775 4.340 -0.000 0.000 0.303 73 R C -0.798 175.401 176.300 -0.168 0.000 0.968 73 R CA -0.862 55.172 56.100 -0.110 0.000 0.889 73 R CB 1.486 31.728 30.300 -0.098 0.000 1.123 73 R HN 0.541 nan 8.270 nan 0.000 0.455 74 E N 1.201 121.251 120.200 -0.250 0.000 2.187 74 E HA 0.099 4.448 4.350 -0.000 0.000 0.268 74 E C 0.345 176.835 176.600 -0.183 0.000 0.896 74 E CA -0.413 55.796 56.400 -0.319 0.000 0.766 74 E CB 2.314 31.599 29.700 -0.692 0.000 1.142 74 E HN 0.521 nan 8.360 nan 0.000 0.408 75 T N 1.373 115.843 114.554 -0.139 0.000 2.904 75 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 75 T C 0.795 175.490 174.700 -0.009 0.000 1.059 75 T CA 0.916 62.971 62.100 -0.075 0.000 1.137 75 T CB 0.071 68.897 68.868 -0.071 0.000 0.879 75 T HN 0.539 nan 8.240 nan 0.000 0.467 76 A N 0.761 123.568 122.820 -0.021 0.000 2.546 76 A HA 0.426 4.746 4.320 -0.000 0.000 0.243 76 A C -0.392 177.311 177.584 0.198 0.000 1.063 76 A CA 0.153 52.245 52.037 0.092 0.000 0.757 76 A CB -0.482 18.570 19.000 0.086 0.000 0.991 76 A HN 0.601 nan 8.150 nan 0.000 0.503 77 F N 4.894 124.837 119.950 -0.011 0.000 3.065 77 F HA 0.357 4.883 4.527 -0.000 0.000 0.383 77 F C -2.198 173.494 175.800 -0.179 0.000 1.259 77 F CA -1.287 56.669 58.000 -0.073 0.000 1.217 77 F CB 1.936 40.906 39.000 -0.050 0.000 2.042 77 F HN 0.468 nan 8.300 nan 0.000 0.641 78 P HA 0.214 nan 4.420 nan 0.000 0.220 78 P C -1.047 175.769 177.300 -0.806 0.000 1.778 78 P CA 0.379 63.150 63.100 -0.549 0.000 0.912 78 P CB -0.553 30.833 31.700 -0.522 0.000 1.861 79 F N -0.096 119.710 119.950 -0.240 0.000 2.563 79 F HA 0.494 5.020 4.527 -0.000 0.000 0.316 79 F C 0.534 176.524 175.800 0.316 0.000 1.076 79 F CA -0.883 57.062 58.000 -0.091 0.000 0.921 79 F CB 2.508 41.227 39.000 -0.469 0.000 1.209 79 F HN -0.145 nan 8.300 nan 0.000 0.462 80 Q N 2.290 122.442 119.800 0.588 0.000 2.331 80 Q HA 0.394 4.734 4.340 -0.000 0.000 0.272 80 Q C -2.747 173.421 176.000 0.280 0.000 1.062 80 Q CA -2.265 53.805 55.803 0.446 0.000 0.806 80 Q CB 2.859 31.743 28.738 0.244 0.000 1.312 80 Q HN 0.212 nan 8.270 nan 0.000 0.431 81 P HA 0.001 nan 4.420 nan 0.000 0.270 81 P C 0.326 177.604 177.300 -0.036 0.000 1.223 81 P CA 0.578 63.591 63.100 -0.144 0.000 0.785 81 P CB 0.414 31.992 31.700 -0.203 0.000 0.923 82 G N 0.476 109.239 108.800 -0.061 0.000 2.341 82 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.292 82 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.292 82 G C 0.141 175.041 174.900 0.000 0.000 1.021 82 G CA 0.567 45.648 45.100 -0.031 0.000 0.905 82 G HN 0.822 nan 8.290 nan 0.000 0.508 83 S N -1.543 114.171 115.700 0.024 0.000 2.697 83 S HA 0.836 5.306 4.470 -0.000 0.000 0.289 83 S C -0.395 174.235 174.600 0.049 0.000 1.149 83 S CA -1.192 57.035 58.200 0.045 0.000 0.850 83 S CB 2.409 65.660 63.200 0.084 0.000 1.151 83 S HN 0.557 nan 8.310 nan 0.000 0.491 84 I N 1.907 122.506 120.570 0.049 0.000 2.441 84 I HA 0.573 4.743 4.170 -0.000 0.000 0.295 84 I C 0.141 176.317 176.117 0.099 0.000 0.994 84 I CA -0.289 61.040 61.300 0.049 0.000 1.144 84 I CB 2.086 40.091 38.000 0.008 0.000 1.314 84 I HN 1.054 nan 8.210 nan 0.000 0.445 85 T N 1.956 116.601 114.554 0.151 0.000 2.696 85 T HA 0.693 5.043 4.350 -0.000 0.000 0.291 85 T C -1.039 173.772 174.700 0.186 0.000 1.095 85 T CA -0.856 61.356 62.100 0.186 0.000 1.026 85 T CB 2.454 71.515 68.868 0.322 0.000 1.390 85 T HN 0.716 nan 8.240 nan 0.000 0.513 86 E N -0.460 119.838 120.200 0.164 0.000 2.412 86 E HA 0.687 5.037 4.350 -0.000 0.000 0.279 86 E C -1.625 175.028 176.600 0.088 0.000 0.984 86 E CA -1.099 55.372 56.400 0.118 0.000 0.788 86 E CB 2.139 31.872 29.700 0.055 0.000 1.277 86 E HN 0.506 nan 8.360 nan 0.000 0.455 90 T N 4.976 119.543 114.554 0.023 0.000 2.907 90 T HA 0.868 5.218 4.350 -0.000 0.000 0.290 90 T C -0.987 173.846 174.700 0.221 0.000 1.066 90 T CA -0.690 61.470 62.100 0.100 0.000 1.012 90 T CB 2.376 71.262 68.868 0.029 0.000 1.184 90 T HN 0.512 nan 8.240 nan 0.000 0.522 91 F N -0.220 119.734 119.950 0.006 0.000 2.713 91 F HA 0.742 5.268 4.527 -0.000 0.000 0.311 91 F C -2.090 173.726 175.800 0.027 0.000 1.141 91 F CA -0.955 57.059 58.000 0.024 0.000 0.939 91 F CB 1.663 40.687 39.000 0.040 0.000 1.325 91 F HN 0.679 nan 8.300 nan 0.000 0.453 92 D N 1.073 121.384 120.400 -0.147 0.000 2.671 92 D HA 0.144 4.783 4.640 -0.000 0.000 0.273 92 D C -0.227 176.097 176.300 0.040 0.000 1.264 92 D CA -0.538 53.314 54.000 -0.247 0.000 0.788 92 D CB 1.442 42.151 40.800 -0.152 0.000 1.324 92 D HN 0.587 nan 8.370 nan 0.000 0.424 93 Q N 0.450 120.261 119.800 0.019 0.000 2.118 93 Q HA -0.183 4.157 4.340 -0.000 0.000 0.211 93 Q C 2.114 178.164 176.000 0.084 0.000 0.998 93 Q CA 3.246 59.096 55.803 0.078 0.000 0.872 93 Q CB -0.796 27.964 28.738 0.036 0.000 0.925 93 Q HN 0.628 nan 8.270 nan 0.000 0.414 94 A N 0.740 123.592 122.820 0.053 0.000 1.836 94 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 94 A C 0.443 178.070 177.584 0.071 0.000 1.214 94 A CA 1.900 53.966 52.037 0.048 0.000 0.636 94 A CB -0.542 18.477 19.000 0.031 0.000 0.847 94 A HN 0.548 nan 8.150 nan 0.000 0.451 95 D N -4.160 116.299 120.400 0.099 0.000 2.692 95 D HA 0.542 5.182 4.640 -0.000 0.000 0.303 95 D C -1.212 175.202 176.300 0.189 0.000 1.278 95 D CA -0.829 53.252 54.000 0.136 0.000 0.852 95 D CB 0.203 41.060 40.800 0.095 0.000 1.375 95 D HN 0.138 nan 8.370 nan 0.000 0.453 96 L N -0.186 121.175 121.223 0.231 0.000 2.379 96 L HA 0.654 4.994 4.340 -0.000 0.000 0.269 96 L C 0.218 177.156 176.870 0.113 0.000 1.084 96 L CA -0.136 54.831 54.840 0.212 0.000 0.802 96 L CB 1.541 43.726 42.059 0.210 0.000 1.175 96 L HN 0.455 nan 8.230 nan 0.000 0.448 97 T N 2.444 117.018 114.554 0.032 0.000 2.864 97 T HA 0.565 4.915 4.350 -0.000 0.000 0.310 97 T C -0.284 174.297 174.700 -0.199 0.000 1.040 97 T CA -0.287 61.769 62.100 -0.073 0.000 0.977 97 T CB 0.303 69.148 68.868 -0.037 0.000 0.976 97 T HN 0.111 nan 8.240 nan 0.000 0.459 98 I N 3.072 123.379 120.570 -0.439 0.000 2.371 98 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 98 I C 0.479 176.325 176.117 -0.453 0.000 1.028 98 I CA -0.174 60.789 61.300 -0.561 0.000 1.345 98 I CB 0.755 38.217 38.000 -0.896 0.000 1.407 98 I HN 0.361 nan 8.210 nan 0.000 0.501 99 K N 6.991 127.234 120.400 -0.262 0.000 2.367 99 K HA 0.535 4.855 4.320 -0.000 0.000 0.263 99 K C -0.974 175.571 176.600 -0.093 0.000 1.000 99 K CA -0.490 55.714 56.287 -0.138 0.000 0.891 99 K CB 0.676 33.117 32.500 -0.098 0.000 1.117 99 K HN 0.531 nan 8.250 nan 0.000 0.443 100 L N 5.998 127.203 121.223 -0.031 0.000 2.436 100 L HA 0.238 4.578 4.340 -0.000 0.000 0.265 100 L C -1.034 175.768 176.870 -0.113 0.000 1.168 100 L CA -1.687 53.129 54.840 -0.040 0.000 0.815 100 L CB 0.683 42.721 42.059 -0.036 0.000 1.109 100 L HN 0.610 nan 8.230 nan 0.000 0.462 101 P HA -0.188 nan 4.420 nan 0.000 0.221 101 P C 0.488 177.699 177.300 -0.149 0.000 1.145 101 P CA 1.187 64.229 63.100 -0.098 0.000 0.795 101 P CB 0.007 31.678 31.700 -0.049 0.000 0.775 102 D N -1.270 118.981 120.400 -0.249 0.000 2.324 102 D HA 0.070 4.710 4.640 -0.000 0.000 0.235 102 D C 1.417 177.546 176.300 -0.285 0.000 1.095 102 D CA 0.559 54.396 54.000 -0.270 0.000 0.871 102 D CB -0.313 40.277 40.800 -0.350 0.000 0.906 102 D HN 0.278 nan 8.370 nan 0.000 0.522 103 G N 0.949 109.615 108.800 -0.224 0.000 2.850 103 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.207 103 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.207 103 G C 0.257 175.104 174.900 -0.088 0.000 1.302 103 G CA 0.044 45.059 45.100 -0.142 0.000 0.832 103 G HN 0.764 nan 8.290 nan 0.000 0.543 104 H N 2.549 121.621 119.070 0.004 0.000 2.615 104 H HA 0.722 5.278 4.556 -0.000 0.000 0.363 104 H C 0.262 175.617 175.328 0.045 0.000 1.148 104 H CA -0.013 56.052 56.048 0.029 0.000 1.401 104 H CB 0.642 30.434 29.762 0.050 0.000 1.461 104 H HN 0.825 nan 8.280 nan 0.000 0.588 105 E N 1.930 122.288 120.200 0.262 0.000 2.312 105 E HA 0.512 4.861 4.350 -0.000 0.000 0.267 105 E C -1.331 175.366 176.600 0.162 0.000 0.894 105 E CA -1.098 55.374 56.400 0.121 0.000 0.773 105 E CB 2.189 31.884 29.700 -0.007 0.000 1.241 105 E HN 0.580 nan 8.360 nan 0.000 0.432 106 F N -1.031 118.980 119.950 0.102 0.000 2.640 106 F HA 0.707 5.233 4.527 -0.000 0.000 0.324 106 F C -0.829 175.038 175.800 0.112 0.000 1.077 106 F CA -1.277 56.775 58.000 0.087 0.000 0.965 106 F CB 1.507 40.557 39.000 0.084 0.000 1.351 106 F HN 0.226 nan 8.300 nan 0.000 0.487 107 K N 0.859 121.460 120.400 0.336 0.000 2.267 107 K HA 0.601 4.920 4.320 -0.000 0.000 0.246 107 K C -2.130 174.722 176.600 0.420 0.000 0.954 107 K CA -0.750 55.685 56.287 0.247 0.000 0.824 107 K CB 2.788 35.376 32.500 0.148 0.000 1.167 107 K HN 0.719 nan 8.250 nan 0.000 0.431 108 F N 3.898 123.956 119.950 0.181 0.000 2.562 108 F HA 0.314 4.841 4.527 -0.000 0.000 0.319 108 F C -2.411 173.467 175.800 0.131 0.000 1.154 108 F CA -2.185 55.928 58.000 0.189 0.000 0.931 108 F CB 1.628 40.768 39.000 0.234 0.000 1.198 108 F HN 0.310 nan 8.300 nan 0.000 0.444 109 P HA -0.045 nan 4.420 nan 0.000 0.265 109 P C -0.660 176.566 177.300 -0.125 0.000 1.193 109 P CA 0.064 63.039 63.100 -0.208 0.000 0.765 109 P CB 0.704 32.247 31.700 -0.262 0.000 0.823 110 N N 3.413 122.138 118.700 0.042 0.000 3.193 110 N HA 0.009 4.749 4.740 -0.000 0.000 0.312 110 N C 1.261 176.811 175.510 0.065 0.000 1.261 110 N CA -0.043 53.075 53.050 0.114 0.000 1.208 110 N CB -0.507 38.077 38.487 0.162 0.000 1.471 110 N HN 0.235 nan 8.380 nan 0.000 0.548 111 R N 0.103 120.620 120.500 0.029 0.000 2.112 111 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 111 R C 1.135 177.463 176.300 0.047 0.000 1.137 111 R CA 1.290 57.402 56.100 0.021 0.000 0.944 111 R CB -0.252 30.059 30.300 0.019 0.000 0.857 111 R HN 0.267 nan 8.270 nan 0.000 0.435 112 L N 1.000 122.265 121.223 0.070 0.000 2.549 112 L HA -0.060 4.280 4.340 -0.000 0.000 0.229 112 L C 0.228 177.130 176.870 0.052 0.000 1.158 112 L CA 1.106 55.979 54.840 0.055 0.000 0.842 112 L CB -1.315 40.777 42.059 0.055 0.000 0.952 112 L HN 0.344 nan 8.230 nan 0.000 0.452 113 N N -0.095 118.644 118.700 0.065 0.000 2.721 113 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 113 N C 0.177 175.737 175.510 0.083 0.000 1.072 113 N CA 0.258 53.352 53.050 0.073 0.000 0.710 113 N CB -0.481 38.037 38.487 0.052 0.000 0.993 113 N HN 0.475 nan 8.380 nan 0.000 0.547 114 M N -1.548 118.106 119.600 0.089 0.000 2.274 114 M HA 0.398 4.878 4.480 -0.000 0.000 0.344 114 M C 0.416 176.821 176.300 0.175 0.000 1.161 114 M CA -0.086 55.268 55.300 0.089 0.000 1.126 114 M CB 1.492 34.115 32.600 0.039 0.000 1.522 114 M HN -0.158 nan 8.290 nan 0.000 0.461 115 E N 1.477 121.788 120.200 0.185 0.000 2.585 115 E HA 0.565 4.915 4.350 -0.000 0.000 0.206 115 E C -1.322 175.496 176.600 0.363 0.000 1.007 115 E CA -0.077 56.502 56.400 0.298 0.000 1.028 115 E CB 0.802 30.601 29.700 0.165 0.000 1.087 115 E HN 0.762 nan 8.360 nan 0.000 0.455 116 A N 0.424 123.396 122.820 0.254 0.000 2.508 116 A HA 0.365 4.685 4.320 -0.000 0.000 0.297 116 A C -1.248 176.332 177.584 -0.006 0.000 1.036 116 A CA -0.753 51.406 52.037 0.203 0.000 0.957 116 A CB 0.090 19.179 19.000 0.149 0.000 1.428 116 A HN 0.093 nan 8.150 nan 0.000 0.393 117 I N 1.815 122.301 120.570 -0.140 0.000 2.496 117 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 117 I C 1.084 177.213 176.117 0.019 0.000 1.080 117 I CA 0.612 61.830 61.300 -0.136 0.000 1.404 117 I CB 0.750 38.626 38.000 -0.206 0.000 1.403 117 I HN 0.785 nan 8.210 nan 0.000 0.539 118 N N 2.884 121.620 118.700 0.061 0.000 2.129 118 N HA 0.092 4.832 4.740 -0.000 0.000 0.222 118 N C -0.967 174.643 175.510 0.167 0.000 1.303 118 N CA -0.270 52.838 53.050 0.096 0.000 0.897 118 N CB 0.830 39.364 38.487 0.078 0.000 1.093 118 N HN 0.525 nan 8.380 nan 0.000 0.501 119 Y N 1.606 121.916 120.300 0.017 0.000 2.499 119 Y HA 0.644 5.194 4.550 -0.000 0.000 0.347 119 Y C -1.294 174.630 175.900 0.041 0.000 0.987 119 Y CA -0.895 57.223 58.100 0.030 0.000 1.044 119 Y CB 1.275 39.746 38.460 0.018 0.000 1.245 119 Y HN -0.244 nan 8.280 nan 0.000 0.461 120 M N 4.946 124.148 119.600 -0.663 0.000 2.421 120 M HA 0.813 5.293 4.480 -0.000 0.000 0.287 120 M C -2.222 173.661 176.300 -0.695 0.000 1.183 120 M CA -0.564 54.437 55.300 -0.498 0.000 0.916 120 M CB 2.125 34.622 32.600 -0.171 0.000 1.701 120 M HN 0.879 nan 8.290 nan 0.000 0.470 121 A N 2.826 125.406 122.820 -0.400 0.000 2.488 121 A HA 0.889 5.209 4.320 -0.000 0.000 0.295 121 A C -1.573 176.012 177.584 0.002 0.000 1.045 121 A CA -0.402 51.512 52.037 -0.206 0.000 0.703 121 A CB 1.462 20.372 19.000 -0.151 0.000 1.271 121 A HN 1.067 nan 8.150 nan 0.000 0.400 122 A N 1.609 124.467 122.820 0.063 0.000 2.312 122 A HA 0.848 5.168 4.320 -0.000 0.000 0.328 122 A C -0.631 177.059 177.584 0.177 0.000 1.158 122 A CA -0.285 51.852 52.037 0.167 0.000 0.821 122 A CB 1.067 20.199 19.000 0.219 0.000 1.170 122 A HN 0.862 nan 8.150 nan 0.000 0.490 123 D N -0.828 119.709 120.400 0.228 0.000 2.615 123 D HA 0.619 5.259 4.640 -0.000 0.000 0.267 123 D C 0.276 176.726 176.300 0.250 0.000 1.236 123 D CA 1.059 55.181 54.000 0.204 0.000 0.839 123 D CB 1.790 42.703 40.800 0.189 0.000 1.380 123 D HN 1.616 nan 8.370 nan 0.000 0.433 124 G N 0.870 109.793 108.800 0.205 0.000 2.568 124 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.222 124 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.222 124 G C -0.814 174.215 174.900 0.215 0.000 1.321 124 G CA -0.064 45.168 45.100 0.220 0.000 0.893 124 G HN 0.543 nan 8.290 nan 0.000 0.569 125 D N 0.703 121.247 120.400 0.240 0.000 2.896 125 D HA 0.446 5.086 4.640 -0.000 0.000 0.240 125 D C -0.527 175.877 176.300 0.173 0.000 1.193 125 D CA 0.558 54.650 54.000 0.154 0.000 0.983 125 D CB 0.017 40.870 40.800 0.089 0.000 1.074 125 D HN 0.335 nan 8.370 nan 0.000 0.496 126 F N 1.294 121.215 119.950 -0.048 0.000 2.617 126 F HA 0.251 4.778 4.527 -0.000 0.000 0.325 126 F C -0.827 174.902 175.800 -0.119 0.000 1.179 126 F CA -1.064 56.814 58.000 -0.203 0.000 0.965 126 F CB 1.554 40.338 39.000 -0.360 0.000 1.232 126 F HN -0.296 nan 8.300 nan 0.000 0.461 127 K N 8.137 128.183 120.400 -0.590 0.000 2.316 127 K HA 0.494 4.814 4.320 -0.000 0.000 0.267 127 K C -0.580 175.588 176.600 -0.719 0.000 1.025 127 K CA -0.504 55.494 56.287 -0.481 0.000 0.896 127 K CB 0.729 33.066 32.500 -0.272 0.000 1.124 127 K HN 0.744 nan 8.250 nan 0.000 0.451 128 I N 4.878 125.097 120.570 -0.585 0.000 2.648 128 I HA -0.005 4.165 4.170 -0.000 0.000 0.284 128 I C 0.501 176.454 176.117 -0.275 0.000 1.153 128 I CA 0.283 61.307 61.300 -0.460 0.000 1.426 128 I CB 0.429 38.301 38.000 -0.213 0.000 1.381 128 I HN 0.477 nan 8.210 nan 0.000 0.571 132 A N 4.399 127.029 122.820 -0.317 0.000 2.413 132 A HA 1.016 5.336 4.320 -0.000 0.000 0.307 132 A C -1.457 175.856 177.584 -0.451 0.000 1.087 132 A CA -0.453 51.449 52.037 -0.225 0.000 0.750 132 A CB 1.518 20.468 19.000 -0.083 0.000 1.296 132 A HN 0.755 nan 8.150 nan 0.000 0.423 133 F N 1.435 121.390 119.950 0.008 0.000 2.564 133 F HA 0.329 4.856 4.527 -0.000 0.000 0.368 133 F C 0.614 176.421 175.800 0.012 0.000 1.127 133 F CA -0.290 57.718 58.000 0.013 0.000 1.170 133 F CB 1.187 40.197 39.000 0.017 0.000 1.397 133 F HN 0.742 nan 8.300 nan 0.000 0.493 134 E N 0.000 120.266 120.200 0.111 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 0.077 0.000 0.976 134 E CB 0.000 29.722 29.700 0.036 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440